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 2nnh_1_A DATA FIRST_RESID 28 DATA SEQUENCE KLPPGPTPLP IIGNMLQIDV KDICKSFTNF SKVYGPVFTV YFGMNPIVVF DATA SEQUENCE HGYEAVKEAL IDNGEEFSGR GNSPISQRIT KGLGIISSNG KRWKEIRRFS DATA SEQUENCE LTTLRNFGMG KRSIEDRVQE EAHCLVEELR KTKASPCDPT FILGCAPCNV DATA SEQUENCE ICSVVFQKRF DYKDQNFLTL MKRFNENFRI LNSPWIQVCN NFPLLIDCFP DATA SEQUENCE GTHNKVLKNV ALTRSYIREK VKEHQASLDV NNPRDFIDCF LIKMEQEKDN DATA SEQUENCE QKSEFNIENL VGTVADLFVA GTETTSTTLR YGLLLLLKHP EVTAKVQEEI DATA SEQUENCE DHVIGRHRSP CMQDRSHMPY TDAVVHEIQR YSDLVPTGVP HAVTTDTKFR DATA SEQUENCE NYLIPKGTTI MALLTSVLHD DKEFPNPNIF DPGHFLDKNG NFKKSDYFMP DATA SEQUENCE FSAGKRICAG EGLARMELFL FLTTILQNFN LKSVDDLKNL NTTAVTKGIV DATA SEQUENCE SLPPSYQICF IPV 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.700 176.600 0.166 0.000 0.988 28 K CA 0.000 56.364 56.287 0.128 0.000 0.838 28 K CB 0.000 32.586 32.500 0.143 0.000 1.064 29 L N 4.896 126.170 121.223 0.084 0.000 2.482 29 L HA 0.323 4.664 4.340 0.002 0.000 0.273 29 L C -1.734 175.074 176.870 -0.103 0.000 1.228 29 L CA -1.639 53.198 54.840 -0.006 0.000 0.827 29 L CB 0.247 42.281 42.059 -0.042 0.000 1.099 29 L HN 0.548 nan 8.230 nan 0.000 0.494 30 P HA 0.123 nan 4.420 nan 0.000 0.271 30 P C -2.403 174.688 177.300 -0.350 0.000 1.216 30 P CA -0.844 61.760 63.100 -0.827 0.000 0.771 30 P CB 0.201 31.382 31.700 -0.864 0.000 0.864 31 P HA 0.267 nan 4.420 nan 0.000 0.271 31 P C 0.163 177.334 177.300 -0.216 0.000 1.233 31 P CA 0.462 63.533 63.100 -0.048 0.000 0.795 31 P CB 0.395 32.181 31.700 0.143 0.000 0.936 32 G N -0.686 107.871 108.800 -0.404 0.000 2.356 32 G HA2 0.410 4.371 3.960 0.002 0.000 0.294 32 G HA3 0.410 4.371 3.960 0.002 0.000 0.294 32 G C -3.343 171.037 174.900 -0.867 0.000 1.423 32 G CA -0.860 43.635 45.100 -1.008 0.000 0.806 32 G HN 0.180 nan 8.290 nan 0.000 0.527 33 P HA 0.231 nan 4.420 nan 0.000 0.265 33 P C 0.532 177.717 177.300 -0.192 0.000 1.193 33 P CA 0.172 63.025 63.100 -0.412 0.000 0.765 33 P CB 0.354 31.750 31.700 -0.506 0.000 0.823 34 T N 2.714 117.224 114.554 -0.073 0.000 2.834 34 T HA 0.286 4.637 4.350 0.002 0.000 0.298 34 T C -1.892 172.777 174.700 -0.052 0.000 0.966 34 T CA -1.346 60.723 62.100 -0.051 0.000 1.141 34 T CB -0.217 68.636 68.868 -0.024 0.000 0.905 34 T HN 0.264 nan 8.240 nan 0.000 0.535 35 P HA 0.397 nan 4.420 nan 0.000 0.277 35 P C -0.724 176.533 177.300 -0.071 0.000 1.271 35 P CA -0.800 62.256 63.100 -0.074 0.000 0.795 35 P CB 0.735 32.325 31.700 -0.184 0.000 1.101 36 L N 1.276 122.478 121.223 -0.035 0.000 2.375 36 L HA 0.356 4.698 4.340 0.002 0.000 0.268 36 L C -1.236 175.615 176.870 -0.031 0.000 1.058 36 L CA -2.152 52.675 54.840 -0.023 0.000 0.803 36 L CB -0.225 41.837 42.059 0.005 0.000 1.212 36 L HN 0.266 nan 8.230 nan 0.000 0.451 37 P HA -0.173 nan 4.420 nan 0.000 0.218 37 P C 1.004 178.309 177.300 0.009 0.000 1.146 37 P CA 1.445 64.533 63.100 -0.020 0.000 0.820 37 P CB 0.403 32.096 31.700 -0.012 0.000 0.778 38 I N -2.791 117.805 120.570 0.044 0.000 4.922 38 I HA 0.135 4.306 4.170 0.002 0.000 0.331 38 I C 1.206 177.461 176.117 0.230 0.000 1.260 38 I CA 0.009 61.373 61.300 0.107 0.000 1.366 38 I CB 0.404 38.453 38.000 0.082 0.000 1.386 38 I HN -0.229 nan 8.210 nan 0.000 0.483 39 I N -2.297 118.389 120.570 0.194 0.000 3.941 39 I HA 0.590 4.762 4.170 0.002 0.000 0.335 39 I C 1.311 177.576 176.117 0.247 0.000 1.402 39 I CA 0.227 61.730 61.300 0.340 0.000 1.112 39 I CB -0.715 37.391 38.000 0.177 0.000 1.043 39 I HN 0.178 nan 8.210 nan 0.000 0.395 40 G N 3.592 112.481 108.800 0.149 0.000 2.651 40 G HA2 -0.415 3.547 3.960 0.002 0.000 0.315 40 G HA3 -0.415 3.547 3.960 0.002 0.000 0.315 40 G C 0.209 175.172 174.900 0.105 0.000 1.258 40 G CA 1.078 46.254 45.100 0.127 0.000 1.002 40 G HN 0.595 nan 8.290 nan 0.000 0.551 41 N N 0.081 118.862 118.700 0.136 0.000 2.230 41 N HA 0.339 5.081 4.740 0.002 0.000 0.202 41 N C 1.736 177.273 175.510 0.045 0.000 1.119 41 N CA 0.569 53.675 53.050 0.093 0.000 0.851 41 N CB 0.319 38.872 38.487 0.110 0.000 0.990 41 N HN 0.409 nan 8.380 nan 0.000 0.497 42 M N 0.560 120.167 119.600 0.011 0.000 2.103 42 M HA -0.105 4.376 4.480 0.002 0.000 0.255 42 M C 0.746 177.012 176.300 -0.058 0.000 1.074 42 M CA 1.664 56.922 55.300 -0.069 0.000 1.090 42 M CB -0.332 32.311 32.600 0.071 0.000 1.325 42 M HN 0.183 nan 8.290 nan 0.000 0.403 43 L N -0.276 120.940 121.223 -0.012 0.000 2.777 43 L HA -0.007 4.334 4.340 0.002 0.000 0.244 43 L C 0.714 177.582 176.870 -0.003 0.000 1.235 43 L CA 0.148 54.975 54.840 -0.022 0.000 1.062 43 L CB -0.653 41.397 42.059 -0.015 0.000 1.340 43 L HN 0.479 nan 8.230 nan 0.000 0.439 44 Q N 0.315 120.124 119.800 0.015 0.000 2.040 44 Q HA 0.304 4.645 4.340 0.002 0.000 0.212 44 Q C 0.048 176.086 176.000 0.064 0.000 0.766 44 Q CA -0.058 55.789 55.803 0.074 0.000 0.967 44 Q CB 1.293 30.130 28.738 0.164 0.000 1.202 44 Q HN 0.498 nan 8.270 nan 0.000 0.446 45 I N -2.595 117.956 120.570 -0.032 0.000 2.646 45 I HA 0.569 4.740 4.170 0.002 0.000 0.299 45 I C -0.942 175.066 176.117 -0.183 0.000 1.036 45 I CA -1.077 60.148 61.300 -0.124 0.000 1.074 45 I CB 2.077 39.982 38.000 -0.158 0.000 1.258 45 I HN -0.267 nan 8.210 nan 0.000 0.430 46 D N 5.036 125.307 120.400 -0.215 0.000 2.441 46 D HA 0.144 4.785 4.640 0.002 0.000 0.221 46 D C 1.303 177.475 176.300 -0.212 0.000 1.156 46 D CA -0.399 53.486 54.000 -0.192 0.000 0.896 46 D CB 1.477 42.172 40.800 -0.175 0.000 1.028 46 D HN 0.575 nan 8.370 nan 0.000 0.509 47 V N 2.488 122.273 119.914 -0.216 0.000 2.688 47 V HA -0.171 3.950 4.120 0.002 0.000 0.256 47 V C 1.839 177.823 176.094 -0.183 0.000 1.084 47 V CA 1.056 63.224 62.300 -0.219 0.000 1.103 47 V CB -0.467 31.202 31.823 -0.257 0.000 0.688 47 V HN 0.270 nan 8.190 nan 0.000 0.480 48 K N 0.464 120.764 120.400 -0.166 0.000 2.228 48 K HA 0.027 4.348 4.320 0.002 0.000 0.202 48 K C 0.709 177.243 176.600 -0.109 0.000 1.051 48 K CA 1.291 57.500 56.287 -0.129 0.000 0.960 48 K CB -0.079 32.355 32.500 -0.110 0.000 0.743 48 K HN 0.679 nan 8.250 nan 0.000 0.458 49 D N -0.034 120.288 120.400 -0.131 0.000 2.968 49 D HA 0.175 4.816 4.640 0.002 0.000 0.301 49 D C 0.877 177.070 176.300 -0.178 0.000 1.226 49 D CA -0.122 53.804 54.000 -0.123 0.000 0.746 49 D CB -0.232 40.507 40.800 -0.102 0.000 1.278 49 D HN -0.134 nan 8.370 nan 0.000 0.544 50 I N -0.178 120.260 120.570 -0.219 0.000 2.185 50 I HA -0.385 3.786 4.170 0.002 0.000 0.246 50 I C 2.198 178.052 176.117 -0.438 0.000 1.088 50 I CA 1.007 62.067 61.300 -0.401 0.000 1.347 50 I CB -0.295 37.468 38.000 -0.394 0.000 1.041 50 I HN 0.373 nan 8.210 nan 0.000 0.415 51 C N 0.682 119.882 119.300 -0.165 0.000 2.422 51 C HA -0.153 4.308 4.460 0.002 0.000 0.279 51 C C 2.896 177.879 174.990 -0.011 0.000 1.305 51 C CA 0.719 59.746 59.018 0.015 0.000 1.757 51 C CB -0.926 26.846 27.740 0.054 0.000 1.962 51 C HN 0.460 nan 8.230 nan 0.000 0.499 52 K N 1.230 121.572 120.400 -0.097 0.000 2.057 52 K HA -0.118 4.203 4.320 0.002 0.000 0.207 52 K C 2.032 178.527 176.600 -0.175 0.000 1.049 52 K CA 1.853 58.075 56.287 -0.108 0.000 0.931 52 K CB -0.437 31.991 32.500 -0.119 0.000 0.714 52 K HN 0.424 nan 8.250 nan 0.000 0.440 53 S N 0.585 116.119 115.700 -0.278 0.000 2.368 53 S HA -0.055 4.416 4.470 0.002 0.000 0.224 53 S C 1.792 176.134 174.600 -0.429 0.000 1.029 53 S CA 0.982 58.905 58.200 -0.462 0.000 0.988 53 S CB -0.289 62.615 63.200 -0.493 0.000 0.838 53 S HN 0.216 nan 8.310 nan 0.000 0.462 54 F N 2.160 122.051 119.950 -0.098 0.000 2.113 54 F HA -0.041 4.488 4.527 0.002 0.000 0.297 54 F C 2.816 178.678 175.800 0.103 0.000 1.103 54 F CA 0.709 58.831 58.000 0.203 0.000 1.248 54 F CB -1.712 37.503 39.000 0.358 0.000 0.999 54 F HN 0.123 nan 8.300 nan 0.000 0.475 55 T N 0.214 114.890 114.554 0.203 0.000 2.720 55 T HA -0.210 4.141 4.350 0.002 0.000 0.268 55 T C 1.731 176.384 174.700 -0.080 0.000 1.037 55 T CA 1.756 63.859 62.100 0.005 0.000 1.144 55 T CB -0.432 68.475 68.868 0.064 0.000 0.864 55 T HN 0.131 nan 8.240 nan 0.000 0.444 56 N N 0.636 119.262 118.700 -0.124 0.000 2.149 56 N HA 0.014 4.755 4.740 0.002 0.000 0.188 56 N C 1.489 176.928 175.510 -0.119 0.000 1.019 56 N CA 1.080 54.028 53.050 -0.170 0.000 0.857 56 N CB -0.507 37.813 38.487 -0.278 0.000 0.997 56 N HN 0.474 nan 8.380 nan 0.000 0.426 57 F N 0.471 120.339 119.950 -0.136 0.000 2.234 57 F HA -0.138 4.390 4.527 0.002 0.000 0.299 57 F C 2.565 178.154 175.800 -0.352 0.000 1.087 57 F CA 0.640 58.445 58.000 -0.325 0.000 1.340 57 F CB -0.132 38.349 39.000 -0.865 0.000 1.031 57 F HN 0.117 nan 8.300 nan 0.000 0.500 58 S N 0.394 116.054 115.700 -0.067 0.000 2.399 58 S HA -0.179 4.292 4.470 0.002 0.000 0.231 58 S C 1.712 176.318 174.600 0.009 0.000 1.022 58 S CA 0.823 59.049 58.200 0.043 0.000 0.983 58 S CB -0.450 62.641 63.200 -0.182 0.000 0.803 58 S HN 0.364 nan 8.310 nan 0.000 0.480 59 K N 0.494 120.875 120.400 -0.033 0.000 2.211 59 K HA 0.066 4.387 4.320 0.002 0.000 0.203 59 K C 1.767 178.331 176.600 -0.060 0.000 1.050 59 K CA 1.199 57.470 56.287 -0.025 0.000 0.945 59 K CB -0.184 32.299 32.500 -0.029 0.000 0.732 59 K HN 0.357 nan 8.250 nan 0.000 0.451 60 V N -0.584 119.264 119.914 -0.111 0.000 2.949 60 V HA -0.070 4.051 4.120 0.002 0.000 0.245 60 V C 0.990 176.756 176.094 -0.548 0.000 1.086 60 V CA 0.983 63.085 62.300 -0.330 0.000 1.097 60 V CB -0.167 31.395 31.823 -0.436 0.000 0.762 60 V HN 0.176 nan 8.190 nan 0.000 0.470 61 Y N 0.350 120.623 120.300 -0.046 0.000 2.445 61 Y HA 0.591 5.142 4.550 0.002 0.000 0.247 61 Y C 1.375 177.339 175.900 0.107 0.000 1.129 61 Y CA 0.334 58.432 58.100 -0.002 0.000 1.251 61 Y CB 0.651 39.054 38.460 -0.094 0.000 1.176 61 Y HN 0.296 nan 8.280 nan 0.000 0.522 62 G N 0.649 109.583 108.800 0.223 0.000 2.660 62 G HA2 -0.218 3.743 3.960 0.002 0.000 0.247 62 G HA3 -0.218 3.743 3.960 0.002 0.000 0.247 62 G C -2.090 173.009 174.900 0.332 0.000 1.328 62 G CA -0.559 44.687 45.100 0.244 0.000 0.884 62 G HN 0.017 nan 8.290 nan 0.000 0.531 63 P HA 0.057 nan 4.420 nan 0.000 0.216 63 P C 0.659 178.054 177.300 0.159 0.000 1.150 63 P CA 1.793 65.066 63.100 0.289 0.000 0.843 63 P CB 0.048 31.916 31.700 0.280 0.000 0.787 64 V N -0.203 119.780 119.914 0.115 0.000 2.588 64 V HA 0.560 4.681 4.120 0.002 0.000 0.304 64 V C -0.444 175.537 176.094 -0.188 0.000 1.042 64 V CA -0.752 61.400 62.300 -0.247 0.000 0.877 64 V CB 1.404 33.154 31.823 -0.122 0.000 0.996 64 V HN 0.008 nan 8.190 nan 0.000 0.425 65 F N 0.743 120.441 119.950 -0.420 0.000 2.686 65 F HA 0.875 5.403 4.527 0.002 0.000 0.311 65 F C -0.549 174.953 175.800 -0.497 0.000 1.128 65 F CA -0.900 56.857 58.000 -0.404 0.000 0.946 65 F CB 1.570 40.402 39.000 -0.281 0.000 1.336 65 F HN 0.277 nan 8.300 nan 0.000 0.457 66 T N 2.122 116.577 114.554 -0.166 0.000 2.823 66 T HA 0.703 5.054 4.350 0.002 0.000 0.279 66 T C -0.751 173.838 174.700 -0.185 0.000 0.998 66 T CA -0.560 61.381 62.100 -0.266 0.000 0.994 66 T CB 1.581 70.270 68.868 -0.299 0.000 0.960 66 T HN 1.054 nan 8.240 nan 0.000 0.448 67 V N 0.478 120.289 119.914 -0.172 0.000 3.007 67 V HA 0.743 4.864 4.120 0.002 0.000 0.311 67 V C -1.975 174.102 176.094 -0.028 0.000 1.120 67 V CA -1.211 61.098 62.300 0.016 0.000 0.980 67 V CB 1.661 33.689 31.823 0.342 0.000 1.033 67 V HN 0.799 nan 8.190 nan 0.000 0.429 68 Y N 2.064 122.464 120.300 0.166 0.000 2.328 68 Y HA 0.638 5.190 4.550 0.002 0.000 0.336 68 Y C -0.319 175.797 175.900 0.359 0.000 0.960 68 Y CA -0.789 57.423 58.100 0.187 0.000 1.134 68 Y CB 2.015 40.516 38.460 0.069 0.000 1.166 68 Y HN 0.644 nan 8.280 nan 0.000 0.464 69 F N 3.455 123.444 119.950 0.065 0.000 2.351 69 F HA 0.426 4.954 4.527 0.002 0.000 0.362 69 F C 1.108 176.823 175.800 -0.142 0.000 1.131 69 F CA -0.081 57.913 58.000 -0.011 0.000 1.187 69 F CB 0.322 39.285 39.000 -0.062 0.000 1.434 69 F HN 0.877 nan 8.300 nan 0.000 0.553 70 G N 2.751 111.586 108.800 0.058 0.000 2.543 70 G HA2 -0.393 3.568 3.960 0.002 0.000 0.286 70 G HA3 -0.393 3.568 3.960 0.002 0.000 0.286 70 G C 0.556 175.528 174.900 0.119 0.000 1.153 70 G CA 0.356 45.433 45.100 -0.038 0.000 0.968 70 G HN 0.436 nan 8.290 nan 0.000 0.544 71 M N 2.054 121.691 119.600 0.061 0.000 2.435 71 M HA 0.269 4.751 4.480 0.002 0.000 0.265 71 M C 1.062 177.483 176.300 0.202 0.000 1.104 71 M CA 0.506 55.879 55.300 0.121 0.000 1.140 71 M CB -0.592 32.054 32.600 0.076 0.000 1.372 71 M HN 0.479 nan 8.290 nan 0.000 0.456 72 N N 2.127 120.895 118.700 0.114 0.000 2.475 72 N HA 0.164 4.905 4.740 0.002 0.000 0.267 72 N C -2.557 172.937 175.510 -0.028 0.000 1.169 72 N CA -1.120 51.957 53.050 0.046 0.000 0.947 72 N CB 0.389 38.850 38.487 -0.042 0.000 1.061 72 N HN 0.128 nan 8.380 nan 0.000 0.466 73 P HA 0.279 nan 4.420 nan 0.000 0.290 73 P C -0.808 176.196 177.300 -0.495 0.000 1.276 73 P CA -0.074 62.575 63.100 -0.752 0.000 0.808 73 P CB 1.265 32.562 31.700 -0.671 0.000 0.966 74 I N 3.023 123.276 120.570 -0.529 0.000 2.478 74 I HA 0.250 4.421 4.170 0.002 0.000 0.287 74 I C 0.135 175.972 176.117 -0.466 0.000 1.042 74 I CA -1.248 59.783 61.300 -0.449 0.000 1.067 74 I CB 2.518 40.203 38.000 -0.525 0.000 1.233 74 I HN 0.097 nan 8.210 nan 0.000 0.431 75 V N 7.375 127.010 119.914 -0.464 0.000 2.394 75 V HA 0.614 4.736 4.120 0.002 0.000 0.282 75 V C -0.489 175.118 176.094 -0.811 0.000 1.031 75 V CA -0.128 61.801 62.300 -0.618 0.000 0.881 75 V CB 1.626 33.121 31.823 -0.547 0.000 0.982 75 V HN 0.445 nan 8.190 nan 0.000 0.451 76 V N 6.687 125.914 119.914 -1.145 0.000 2.612 76 V HA 0.585 4.706 4.120 0.002 0.000 0.301 76 V C -0.468 174.804 176.094 -1.371 0.000 1.046 76 V CA -0.397 61.169 62.300 -1.223 0.000 0.946 76 V CB 1.530 32.391 31.823 -1.604 0.000 1.003 76 V HN 0.822 nan 8.190 nan 0.000 0.459 77 F N 2.312 121.931 119.950 -0.552 0.000 2.449 77 F HA 0.526 5.055 4.527 0.002 0.000 0.342 77 F C -0.069 175.615 175.800 -0.195 0.000 1.127 77 F CA -0.456 57.320 58.000 -0.374 0.000 0.975 77 F CB 1.279 40.047 39.000 -0.386 0.000 1.146 77 F HN 0.562 nan 8.300 nan 0.000 0.444 78 H N 1.535 120.584 119.070 -0.036 0.000 2.469 78 H HA 0.680 5.237 4.556 0.002 0.000 0.342 78 H C 0.010 175.411 175.328 0.121 0.000 1.115 78 H CA -0.001 56.086 56.048 0.065 0.000 1.204 78 H CB 1.523 31.369 29.762 0.140 0.000 1.492 78 H HN 0.917 nan 8.280 nan 0.000 0.499 79 G N 3.135 111.749 108.800 -0.310 0.000 2.767 79 G HA2 -0.309 3.652 3.960 0.002 0.000 0.686 79 G HA3 -0.309 3.652 3.960 0.002 0.000 0.686 79 G C 0.130 175.045 174.900 0.026 0.000 1.213 79 G CA 0.040 45.089 45.100 -0.085 0.000 0.803 79 G HN 0.811 nan 8.290 nan 0.000 0.603 80 Y N 0.998 121.263 120.300 -0.058 0.000 2.132 80 Y HA -0.263 4.288 4.550 0.002 0.000 0.280 80 Y C 2.645 178.456 175.900 -0.148 0.000 1.193 80 Y CA 3.006 60.986 58.100 -0.200 0.000 1.157 80 Y CB 0.133 38.266 38.460 -0.545 0.000 0.966 80 Y HN 0.685 nan 8.280 nan 0.000 0.511 81 E N 0.185 120.335 120.200 -0.083 0.000 2.031 81 E HA -0.216 4.136 4.350 0.002 0.000 0.193 81 E C 2.497 179.028 176.600 -0.114 0.000 0.994 81 E CA 1.304 57.629 56.400 -0.125 0.000 0.800 81 E CB -0.991 28.740 29.700 0.052 0.000 0.752 81 E HN 0.572 nan 8.360 nan 0.000 0.447 82 A N 1.148 123.983 122.820 0.025 0.000 1.898 82 A HA -0.111 4.210 4.320 0.002 0.000 0.216 82 A C 2.649 180.143 177.584 -0.150 0.000 1.181 82 A CA 1.425 53.548 52.037 0.143 0.000 0.620 82 A CB -0.667 18.516 19.000 0.305 0.000 0.819 82 A HN 0.130 nan 8.150 nan 0.000 0.442 83 V N 0.286 120.075 119.914 -0.208 0.000 2.343 83 V HA -0.259 3.862 4.120 0.002 0.000 0.247 83 V C 2.533 178.361 176.094 -0.444 0.000 1.051 83 V CA 2.390 64.490 62.300 -0.333 0.000 1.036 83 V CB -0.628 31.070 31.823 -0.208 0.000 0.654 83 V HN 0.695 nan 8.190 nan 0.000 0.451 84 K N 0.233 120.328 120.400 -0.508 0.000 2.025 84 K HA -0.226 4.095 4.320 0.002 0.000 0.207 84 K C 2.260 178.634 176.600 -0.376 0.000 1.049 84 K CA 1.817 57.798 56.287 -0.510 0.000 0.933 84 K CB -0.170 31.856 32.500 -0.791 0.000 0.714 84 K HN 0.527 nan 8.250 nan 0.000 0.438 85 E N -0.098 119.918 120.200 -0.306 0.000 2.118 85 E HA -0.229 4.122 4.350 0.002 0.000 0.195 85 E C 1.608 178.023 176.600 -0.308 0.000 0.992 85 E CA 1.198 57.493 56.400 -0.174 0.000 0.804 85 E CB -0.077 29.640 29.700 0.028 0.000 0.741 85 E HN 0.445 nan 8.360 nan 0.000 0.458 86 A N 0.892 123.303 122.820 -0.681 0.000 1.823 86 A HA -0.083 4.238 4.320 0.002 0.000 0.214 86 A C 2.189 179.134 177.584 -1.065 0.000 1.225 86 A CA 1.047 52.198 52.037 -1.476 0.000 0.604 86 A CB -0.841 16.776 19.000 -2.304 0.000 0.878 86 A HN 0.266 nan 8.150 nan 0.000 0.450 87 L N -0.657 120.146 121.223 -0.700 0.000 2.042 87 L HA -0.186 4.155 4.340 0.002 0.000 0.210 87 L C 2.448 179.209 176.870 -0.182 0.000 1.076 87 L CA 1.357 56.004 54.840 -0.321 0.000 0.749 87 L CB -0.622 41.307 42.059 -0.217 0.000 0.893 87 L HN 0.408 nan 8.230 nan 0.000 0.432 88 I N -0.836 119.610 120.570 -0.207 0.000 2.731 88 I HA -0.137 4.035 4.170 0.002 0.000 0.235 88 I C 2.186 178.249 176.117 -0.090 0.000 1.064 88 I CA 0.611 61.843 61.300 -0.114 0.000 1.439 88 I CB -0.358 37.574 38.000 -0.113 0.000 1.255 88 I HN 0.117 nan 8.210 nan 0.000 0.446 89 D N 1.262 121.592 120.400 -0.116 0.000 2.106 89 D HA -0.192 4.449 4.640 0.002 0.000 0.191 89 D C 1.031 177.313 176.300 -0.030 0.000 0.997 89 D CA 1.651 55.610 54.000 -0.067 0.000 0.834 89 D CB -0.716 40.039 40.800 -0.076 0.000 0.956 89 D HN 0.363 nan 8.370 nan 0.000 0.448 90 N N 0.072 118.741 118.700 -0.051 0.000 2.455 90 N HA 0.227 4.969 4.740 0.002 0.000 0.258 90 N C 1.367 176.948 175.510 0.118 0.000 1.158 90 N CA -0.182 52.912 53.050 0.073 0.000 0.893 90 N CB 0.746 39.346 38.487 0.188 0.000 1.173 90 N HN 0.075 nan 8.380 nan 0.000 0.503 91 G N 0.902 109.728 108.800 0.044 0.000 2.440 91 G HA2 -0.326 3.635 3.960 0.002 0.000 0.218 91 G HA3 -0.326 3.635 3.960 0.002 0.000 0.218 91 G C 1.526 176.518 174.900 0.153 0.000 1.154 91 G CA 0.735 45.882 45.100 0.078 0.000 0.767 91 G HN 0.304 nan 8.290 nan 0.000 0.552 92 E N 0.803 121.086 120.200 0.137 0.000 2.110 92 E HA -0.075 4.276 4.350 0.002 0.000 0.193 92 E C 2.379 179.054 176.600 0.126 0.000 0.988 92 E CA 1.306 57.784 56.400 0.130 0.000 0.804 92 E CB -0.195 29.565 29.700 0.099 0.000 0.745 92 E HN 0.443 nan 8.360 nan 0.000 0.458 93 E N -0.817 119.482 120.200 0.165 0.000 2.072 93 E HA -0.061 4.291 4.350 0.002 0.000 0.190 93 E C 1.006 177.595 176.600 -0.018 0.000 0.982 93 E CA 0.832 57.273 56.400 0.069 0.000 0.803 93 E CB -0.261 29.480 29.700 0.068 0.000 0.755 93 E HN 0.289 nan 8.360 nan 0.000 0.453 94 F N 0.329 120.268 119.950 -0.019 0.000 2.676 94 F HA 0.133 4.661 4.527 0.002 0.000 0.300 94 F C 1.178 176.975 175.800 -0.005 0.000 1.160 94 F CA 0.049 58.044 58.000 -0.009 0.000 1.401 94 F CB -0.182 38.791 39.000 -0.045 0.000 1.037 94 F HN -0.102 nan 8.300 nan 0.000 0.522 95 S N -1.137 114.585 115.700 0.038 0.000 2.573 95 S HA 0.440 4.911 4.470 0.002 0.000 0.244 95 S C 0.697 175.031 174.600 -0.442 0.000 0.984 95 S CA -0.297 57.797 58.200 -0.178 0.000 1.001 95 S CB -0.376 62.820 63.200 -0.005 0.000 0.788 95 S HN 0.158 nan 8.310 nan 0.000 0.456 96 G N 0.719 109.319 108.800 -0.332 0.000 2.417 96 G HA2 0.643 4.604 3.960 0.002 0.000 0.334 96 G HA3 0.643 4.604 3.960 0.002 0.000 0.334 96 G C -0.952 173.741 174.900 -0.345 0.000 1.150 96 G CA -1.033 43.853 45.100 -0.357 0.000 0.923 96 G HN 0.270 nan 8.290 nan 0.000 0.485 97 R N 0.290 120.590 120.500 -0.334 0.000 2.255 97 R HA 0.465 4.806 4.340 0.002 0.000 0.326 97 R C 1.426 177.633 176.300 -0.155 0.000 0.986 97 R CA -0.165 55.789 56.100 -0.243 0.000 0.847 97 R CB 1.145 31.285 30.300 -0.265 0.000 1.111 97 R HN 0.558 nan 8.270 nan 0.000 0.452 98 G N 2.406 111.139 108.800 -0.113 0.000 2.448 98 G HA2 -0.271 3.690 3.960 0.002 0.000 0.219 98 G HA3 -0.271 3.690 3.960 0.002 0.000 0.219 98 G C 0.139 174.995 174.900 -0.072 0.000 1.127 98 G CA 0.694 45.739 45.100 -0.091 0.000 0.766 98 G HN 0.834 nan 8.290 nan 0.000 0.552 99 N N -0.560 118.101 118.700 -0.064 0.000 2.590 99 N HA -0.179 4.562 4.740 0.002 0.000 0.273 99 N C 0.268 175.760 175.510 -0.031 0.000 1.210 99 N CA 0.738 53.762 53.050 -0.044 0.000 0.676 99 N CB -1.418 37.044 38.487 -0.042 0.000 0.881 99 N HN 0.591 nan 8.380 nan 0.000 0.550 100 S N 1.678 117.363 115.700 -0.025 0.000 2.655 100 S HA 0.610 5.081 4.470 0.002 0.000 0.265 100 S C -1.292 173.310 174.600 0.003 0.000 1.240 100 S CA -0.650 57.542 58.200 -0.014 0.000 0.986 100 S CB 1.402 64.595 63.200 -0.013 0.000 0.985 100 S HN 0.179 nan 8.310 nan 0.000 0.562 101 P HA -0.101 nan 4.420 nan 0.000 0.213 101 P C 1.579 178.901 177.300 0.037 0.000 1.170 101 P CA 0.988 64.110 63.100 0.035 0.000 0.898 101 P CB -0.118 31.615 31.700 0.055 0.000 0.787 102 I N -0.710 119.881 120.570 0.036 0.000 2.163 102 I HA -0.217 3.954 4.170 0.002 0.000 0.243 102 I C 2.411 178.532 176.117 0.006 0.000 1.085 102 I CA 1.927 63.240 61.300 0.021 0.000 1.347 102 I CB -1.997 36.013 38.000 0.017 0.000 1.044 102 I HN 0.048 nan 8.210 nan 0.000 0.408 103 S N 0.356 116.059 115.700 0.005 0.000 2.370 103 S HA -0.284 4.187 4.470 0.002 0.000 0.226 103 S C 1.993 176.595 174.600 0.003 0.000 1.033 103 S CA 2.001 60.201 58.200 0.000 0.000 1.011 103 S CB -0.202 62.993 63.200 -0.008 0.000 0.852 103 S HN 0.487 nan 8.310 nan 0.000 0.457 104 Q N 0.759 120.562 119.800 0.006 0.000 2.297 104 Q HA 0.121 4.463 4.340 0.002 0.000 0.204 104 Q C 1.929 177.938 176.000 0.015 0.000 0.962 104 Q CA 1.349 57.157 55.803 0.009 0.000 0.879 104 Q CB -0.160 28.584 28.738 0.011 0.000 0.947 104 Q HN 0.509 nan 8.270 nan 0.000 0.462 105 R N -0.836 119.673 120.500 0.016 0.000 2.300 105 R HA 0.153 4.494 4.340 0.002 0.000 0.199 105 R C 1.098 177.400 176.300 0.002 0.000 0.920 105 R CA 0.097 56.206 56.100 0.016 0.000 1.046 105 R CB 0.381 30.695 30.300 0.025 0.000 0.984 105 R HN 0.282 nan 8.270 nan 0.000 0.493 106 I N -0.094 120.476 120.570 0.001 0.000 2.731 106 I HA -0.100 4.071 4.170 0.002 0.000 0.235 106 I C 2.375 178.504 176.117 0.020 0.000 1.064 106 I CA 1.510 62.813 61.300 0.006 0.000 1.439 106 I CB -1.391 36.614 38.000 0.008 0.000 1.255 106 I HN 0.071 nan 8.210 nan 0.000 0.446 107 T N -1.602 112.965 114.554 0.022 0.000 3.113 107 T HA 0.010 4.361 4.350 0.002 0.000 0.256 107 T C 0.964 175.676 174.700 0.020 0.000 1.131 107 T CA 0.052 62.167 62.100 0.026 0.000 1.074 107 T CB -0.301 68.582 68.868 0.025 0.000 0.944 107 T HN 0.279 nan 8.240 nan 0.000 0.516 108 K N 0.792 121.202 120.400 0.016 0.000 2.914 108 K HA -0.242 4.079 4.320 0.002 0.000 0.253 108 K C 1.172 177.779 176.600 0.012 0.000 0.986 108 K CA 0.419 56.715 56.287 0.014 0.000 0.730 108 K CB -2.037 30.473 32.500 0.018 0.000 1.228 108 K HN 0.877 nan 8.250 nan 0.000 0.483 109 G N -0.217 108.588 108.800 0.008 0.000 2.184 109 G HA2 -0.323 3.638 3.960 0.002 0.000 0.264 109 G HA3 -0.323 3.638 3.960 0.002 0.000 0.264 109 G C 0.160 175.070 174.900 0.017 0.000 0.975 109 G CA 0.565 45.668 45.100 0.006 0.000 0.642 109 G HN 0.268 nan 8.290 nan 0.000 0.536 110 L N 0.337 121.573 121.223 0.021 0.000 2.349 110 L HA 0.601 4.943 4.340 0.002 0.000 0.275 110 L C 1.330 178.220 176.870 0.033 0.000 1.115 110 L CA 0.757 55.611 54.840 0.024 0.000 0.820 110 L CB 1.091 43.161 42.059 0.019 0.000 1.135 110 L HN 1.022 nan 8.230 nan 0.000 0.445 111 G N 2.672 111.497 108.800 0.041 0.000 2.408 111 G HA2 -0.214 3.747 3.960 0.002 0.000 0.204 111 G HA3 -0.214 3.747 3.960 0.002 0.000 0.204 111 G C -0.050 174.921 174.900 0.118 0.000 1.186 111 G CA 0.094 45.231 45.100 0.061 0.000 1.139 111 G HN 0.641 nan 8.290 nan 0.000 0.563 112 I N -0.067 120.586 120.570 0.138 0.000 4.338 112 I HA 0.382 4.553 4.170 0.002 0.000 0.315 112 I C 2.176 178.427 176.117 0.224 0.000 1.262 112 I CA 0.092 61.535 61.300 0.239 0.000 1.298 112 I CB 0.132 38.260 38.000 0.213 0.000 1.257 112 I HN 0.488 nan 8.210 nan 0.000 0.444 113 I N 0.187 120.824 120.570 0.111 0.000 2.406 113 I HA -0.106 4.065 4.170 0.002 0.000 0.249 113 I C 1.832 177.938 176.117 -0.017 0.000 1.122 113 I CA 1.004 62.337 61.300 0.055 0.000 1.431 113 I CB -0.098 37.927 38.000 0.042 0.000 1.087 113 I HN 0.071 nan 8.210 nan 0.000 0.424 114 S N -0.027 115.670 115.700 -0.005 0.000 2.554 114 S HA 0.126 4.597 4.470 0.002 0.000 0.226 114 S C 0.764 175.333 174.600 -0.052 0.000 0.980 114 S CA -0.271 57.904 58.200 -0.041 0.000 0.939 114 S CB 0.062 63.253 63.200 -0.014 0.000 0.832 114 S HN 0.467 nan 8.310 nan 0.000 0.486 115 S N 1.508 117.196 115.700 -0.019 0.000 2.672 115 S HA 0.553 5.025 4.470 0.002 0.000 0.276 115 S C -0.260 174.295 174.600 -0.075 0.000 1.207 115 S CA -0.651 57.559 58.200 0.017 0.000 1.002 115 S CB 0.965 64.247 63.200 0.136 0.000 0.998 115 S HN 0.257 nan 8.310 nan 0.000 0.542 116 N N -0.905 117.796 118.700 0.002 0.000 2.697 116 N HA 0.593 5.334 4.740 0.002 0.000 0.272 116 N C 0.587 176.180 175.510 0.138 0.000 1.381 116 N CA 0.222 53.253 53.050 -0.031 0.000 0.797 116 N CB 1.430 39.864 38.487 -0.088 0.000 1.523 116 N HN 1.057 nan 8.380 nan 0.000 0.518 117 G N 1.271 110.164 108.800 0.155 0.000 2.582 117 G HA2 -0.391 3.571 3.960 0.002 0.000 0.300 117 G HA3 -0.391 3.571 3.960 0.002 0.000 0.300 117 G C 0.940 175.957 174.900 0.195 0.000 1.300 117 G CA 1.074 46.277 45.100 0.172 0.000 0.959 117 G HN 0.724 nan 8.290 nan 0.000 0.548 118 K N 0.168 120.632 120.400 0.106 0.000 2.077 118 K HA -0.241 4.080 4.320 0.002 0.000 0.213 118 K C 2.659 179.290 176.600 0.052 0.000 1.051 118 K CA 2.254 58.581 56.287 0.066 0.000 0.929 118 K CB -0.241 32.283 32.500 0.040 0.000 0.715 118 K HN 0.513 nan 8.250 nan 0.000 0.451 119 R N -0.512 120.026 120.500 0.062 0.000 2.096 119 R HA -0.191 4.151 4.340 0.002 0.000 0.235 119 R C 2.142 178.491 176.300 0.082 0.000 1.127 119 R CA 1.804 57.921 56.100 0.028 0.000 0.968 119 R CB -0.411 29.909 30.300 0.034 0.000 0.861 119 R HN 0.464 nan 8.270 nan 0.000 0.440 120 W N 1.629 122.910 121.300 -0.032 0.000 2.407 120 W HA -0.033 4.628 4.660 0.002 0.000 0.305 120 W C 1.545 178.069 176.519 0.008 0.000 1.196 120 W CA 1.305 58.642 57.345 -0.014 0.000 1.311 120 W CB -0.113 29.337 29.460 -0.016 0.000 1.135 120 W HN -0.099 nan 8.180 nan 0.000 0.514 121 K N 0.138 120.396 120.400 -0.237 0.000 2.103 121 K HA -0.213 4.108 4.320 0.002 0.000 0.207 121 K C 1.878 178.333 176.600 -0.242 0.000 1.048 121 K CA 2.042 58.068 56.287 -0.436 0.000 0.930 121 K CB -0.280 32.108 32.500 -0.185 0.000 0.716 121 K HN 0.287 nan 8.250 nan 0.000 0.444 122 E N 0.099 120.230 120.200 -0.114 0.000 2.122 122 E HA -0.047 4.305 4.350 0.002 0.000 0.190 122 E C 1.851 178.449 176.600 -0.004 0.000 0.977 122 E CA 0.400 56.785 56.400 -0.025 0.000 0.820 122 E CB 0.258 29.939 29.700 -0.030 0.000 0.770 122 E HN 0.143 nan 8.360 nan 0.000 0.462 123 I N 0.702 121.211 120.570 -0.103 0.000 2.406 123 I HA -0.147 4.024 4.170 0.002 0.000 0.249 123 I C 2.356 178.586 176.117 0.188 0.000 1.122 123 I CA 1.092 62.406 61.300 0.023 0.000 1.431 123 I CB -0.711 37.309 38.000 0.034 0.000 1.087 123 I HN 0.072 nan 8.210 nan 0.000 0.424 124 R N 0.867 121.352 120.500 -0.026 0.000 2.193 124 R HA -0.043 4.298 4.340 0.002 0.000 0.213 124 R C 2.287 178.575 176.300 -0.020 0.000 1.055 124 R CA 0.627 56.691 56.100 -0.061 0.000 0.995 124 R CB 0.103 30.166 30.300 -0.395 0.000 0.893 124 R HN 0.229 nan 8.270 nan 0.000 0.459 125 R N -0.609 119.883 120.500 -0.014 0.000 2.119 125 R HA -0.079 4.262 4.340 0.002 0.000 0.222 125 R C 2.013 178.379 176.300 0.109 0.000 1.088 125 R CA 1.097 57.205 56.100 0.013 0.000 0.984 125 R CB -0.195 30.103 30.300 -0.002 0.000 0.884 125 R HN 0.199 nan 8.270 nan 0.000 0.447 126 F N 1.175 121.176 119.950 0.085 0.000 2.098 126 F HA -0.107 4.421 4.527 0.002 0.000 0.294 126 F C 2.183 178.039 175.800 0.093 0.000 1.107 126 F CA 1.412 59.465 58.000 0.089 0.000 1.234 126 F CB -0.412 38.739 39.000 0.253 0.000 1.002 126 F HN -0.174 nan 8.300 nan 0.000 0.472 127 S N 1.589 117.537 115.700 0.412 0.000 2.365 127 S HA -0.222 4.249 4.470 0.002 0.000 0.225 127 S C 2.157 176.832 174.600 0.124 0.000 1.039 127 S CA 1.860 60.306 58.200 0.410 0.000 1.033 127 S CB -0.813 62.708 63.200 0.534 0.000 0.887 127 S HN 0.427 nan 8.310 nan 0.000 0.447 128 L N 0.822 122.079 121.223 0.058 0.000 2.042 128 L HA -0.151 4.190 4.340 0.002 0.000 0.210 128 L C 2.682 179.509 176.870 -0.070 0.000 1.076 128 L CA 1.333 56.169 54.840 -0.007 0.000 0.749 128 L CB -1.134 40.912 42.059 -0.022 0.000 0.893 128 L HN 0.347 nan 8.230 nan 0.000 0.432 129 T N -1.811 112.666 114.554 -0.128 0.000 2.788 129 T HA -0.191 4.160 4.350 0.002 0.000 0.268 129 T C 1.835 176.390 174.700 -0.243 0.000 1.044 129 T CA 1.940 63.933 62.100 -0.178 0.000 1.139 129 T CB -0.226 68.520 68.868 -0.204 0.000 0.867 129 T HN 0.441 nan 8.240 nan 0.000 0.454 130 T N 0.372 114.691 114.554 -0.392 0.000 3.100 130 T HA 0.198 4.549 4.350 0.002 0.000 0.253 130 T C 1.302 175.919 174.700 -0.138 0.000 1.118 130 T CA 0.154 62.026 62.100 -0.381 0.000 1.058 130 T CB -0.348 68.042 68.868 -0.797 0.000 0.953 130 T HN 0.295 nan 8.240 nan 0.000 0.515 131 L N 0.893 122.086 121.223 -0.051 0.000 2.685 131 L HA 0.388 4.729 4.340 0.002 0.000 0.233 131 L C 0.933 177.769 176.870 -0.056 0.000 1.173 131 L CA -0.436 54.403 54.840 -0.000 0.000 0.961 131 L CB -0.010 42.072 42.059 0.038 0.000 1.217 131 L HN 0.065 nan 8.230 nan 0.000 0.478 132 R N 0.114 120.571 120.500 -0.072 0.000 2.582 132 R HA 0.008 4.349 4.340 0.002 0.000 0.271 132 R C 1.020 177.262 176.300 -0.096 0.000 1.078 132 R CA -0.277 55.783 56.100 -0.068 0.000 1.127 132 R CB 0.450 30.724 30.300 -0.044 0.000 1.038 132 R HN -0.053 nan 8.270 nan 0.000 0.500 133 N N 0.954 119.577 118.700 -0.128 0.000 2.133 133 N HA -0.216 4.525 4.740 0.002 0.000 0.193 133 N C -0.165 175.047 175.510 -0.497 0.000 1.012 133 N CA 1.707 54.583 53.050 -0.290 0.000 0.871 133 N CB 0.066 38.386 38.487 -0.280 0.000 1.011 133 N HN 0.452 nan 8.380 nan 0.000 0.435 134 F N -1.734 118.188 119.950 -0.048 0.000 2.879 134 F HA 0.455 4.983 4.527 0.002 0.000 0.354 134 F C 1.327 177.092 175.800 -0.058 0.000 1.291 134 F CA -0.524 57.449 58.000 -0.046 0.000 1.238 134 F CB 0.881 39.856 39.000 -0.043 0.000 1.005 134 F HN -0.018 nan 8.300 nan 0.000 0.508 135 G N -0.367 108.447 108.800 0.025 0.000 3.126 135 G HA2 0.164 4.126 3.960 0.002 0.000 0.224 135 G HA3 0.164 4.126 3.960 0.002 0.000 0.224 135 G C 0.706 175.574 174.900 -0.053 0.000 1.142 135 G CA -0.017 45.065 45.100 -0.030 0.000 0.759 135 G HN 0.242 nan 8.290 nan 0.000 0.550 136 M N 1.593 121.186 119.600 -0.012 0.000 3.080 136 M HA 0.371 4.852 4.480 0.002 0.000 0.288 136 M C 0.792 177.114 176.300 0.037 0.000 1.224 136 M CA 0.106 55.405 55.300 -0.002 0.000 0.787 136 M CB 1.003 33.609 32.600 0.010 0.000 1.368 136 M HN 0.270 nan 8.290 nan 0.000 0.511 137 G N 1.079 109.906 108.800 0.045 0.000 2.681 137 G HA2 -0.244 3.717 3.960 0.002 0.000 0.220 137 G HA3 -0.244 3.717 3.960 0.002 0.000 0.220 137 G C 0.211 175.178 174.900 0.112 0.000 1.353 137 G CA -0.315 44.821 45.100 0.059 0.000 0.872 137 G HN 0.513 nan 8.290 nan 0.000 0.557 138 K N 0.076 120.534 120.400 0.097 0.000 2.026 138 K HA -0.079 4.242 4.320 0.002 0.000 0.208 138 K C 1.756 178.492 176.600 0.227 0.000 1.048 138 K CA 1.253 57.621 56.287 0.135 0.000 0.929 138 K CB -0.027 32.515 32.500 0.070 0.000 0.713 138 K HN 0.475 nan 8.250 nan 0.000 0.439 139 R N 2.241 122.820 120.500 0.133 0.000 2.401 139 R HA -0.005 4.336 4.340 0.002 0.000 0.299 139 R C -0.123 176.174 176.300 -0.005 0.000 1.064 139 R CA -0.118 56.038 56.100 0.093 0.000 1.000 139 R CB 0.627 30.949 30.300 0.038 0.000 0.973 139 R HN 0.147 nan 8.270 nan 0.000 0.438 140 S N 3.697 119.288 115.700 -0.182 0.000 2.608 140 S HA 0.108 4.580 4.470 0.002 0.000 0.261 140 S C 1.560 175.952 174.600 -0.348 0.000 1.314 140 S CA -0.738 57.063 58.200 -0.665 0.000 0.992 140 S CB 0.738 63.195 63.200 -1.238 0.000 0.935 140 S HN 0.663 nan 8.310 nan 0.000 0.564 141 I N 0.448 120.805 120.570 -0.355 0.000 2.286 141 I HA -0.099 4.072 4.170 0.002 0.000 0.245 141 I C 2.842 178.848 176.117 -0.185 0.000 1.104 141 I CA 1.325 62.503 61.300 -0.204 0.000 1.397 141 I CB -0.472 37.424 38.000 -0.174 0.000 1.072 141 I HN 0.869 nan 8.210 nan 0.000 0.417 142 E N 1.106 121.165 120.200 -0.234 0.000 2.171 142 E HA -0.330 4.021 4.350 0.002 0.000 0.197 142 E C 1.616 178.147 176.600 -0.116 0.000 0.997 142 E CA 1.929 58.229 56.400 -0.167 0.000 0.810 142 E CB 0.020 29.621 29.700 -0.165 0.000 0.738 142 E HN 0.424 nan 8.360 nan 0.000 0.467 143 D N -0.339 119.989 120.400 -0.121 0.000 2.149 143 D HA -0.093 4.548 4.640 0.002 0.000 0.201 143 D C 1.954 178.228 176.300 -0.043 0.000 0.972 143 D CA 0.954 54.918 54.000 -0.061 0.000 0.835 143 D CB 0.132 40.907 40.800 -0.043 0.000 0.966 143 D HN 0.076 nan 8.370 nan 0.000 0.476 144 R N -0.339 120.129 120.500 -0.054 0.000 2.115 144 R HA -0.030 4.311 4.340 0.002 0.000 0.230 144 R C 2.193 178.490 176.300 -0.005 0.000 1.111 144 R CA 0.770 56.856 56.100 -0.022 0.000 0.976 144 R CB -0.104 30.182 30.300 -0.024 0.000 0.870 144 R HN 0.178 nan 8.270 nan 0.000 0.445 145 V N 1.007 120.894 119.914 -0.045 0.000 2.535 145 V HA -0.164 3.957 4.120 0.002 0.000 0.246 145 V C 2.096 178.162 176.094 -0.048 0.000 1.045 145 V CA 1.460 63.715 62.300 -0.075 0.000 1.058 145 V CB -0.272 31.438 31.823 -0.188 0.000 0.689 145 V HN 0.304 nan 8.190 nan 0.000 0.461 146 Q N -0.089 119.695 119.800 -0.027 0.000 2.079 146 Q HA -0.238 4.103 4.340 0.002 0.000 0.200 146 Q C 2.299 178.352 176.000 0.088 0.000 0.974 146 Q CA 1.740 57.557 55.803 0.024 0.000 0.840 146 Q CB -0.177 28.570 28.738 0.014 0.000 0.898 146 Q HN 0.696 nan 8.270 nan 0.000 0.430 147 E N 0.786 121.022 120.200 0.060 0.000 2.118 147 E HA -0.269 4.082 4.350 0.002 0.000 0.195 147 E C 1.731 178.421 176.600 0.150 0.000 0.992 147 E CA 1.152 57.596 56.400 0.074 0.000 0.804 147 E CB 0.175 29.890 29.700 0.025 0.000 0.741 147 E HN 0.176 nan 8.360 nan 0.000 0.458 148 E N 0.288 120.596 120.200 0.179 0.000 2.072 148 E HA -0.075 4.276 4.350 0.002 0.000 0.190 148 E C 1.765 178.591 176.600 0.376 0.000 0.982 148 E CA 1.340 57.898 56.400 0.264 0.000 0.803 148 E CB -0.329 29.591 29.700 0.366 0.000 0.755 148 E HN 0.331 nan 8.360 nan 0.000 0.453 149 A N 0.682 123.795 122.820 0.487 0.000 1.978 149 A HA -0.255 4.066 4.320 0.002 0.000 0.220 149 A C 2.259 180.013 177.584 0.283 0.000 1.170 149 A CA 1.925 54.262 52.037 0.501 0.000 0.636 149 A CB -0.994 18.233 19.000 0.378 0.000 0.810 149 A HN 0.560 nan 8.150 nan 0.000 0.448 150 H N -0.477 118.683 119.070 0.150 0.000 2.333 150 H HA -0.131 4.426 4.556 0.002 0.000 0.302 150 H C 2.037 177.418 175.328 0.089 0.000 1.075 150 H CA 2.060 58.165 56.048 0.095 0.000 1.348 150 H CB -0.379 29.418 29.762 0.057 0.000 1.393 150 H HN 0.465 nan 8.280 nan 0.000 0.509 151 C N 0.997 120.356 119.300 0.097 0.000 2.422 151 C HA -0.095 4.366 4.460 0.002 0.000 0.279 151 C C 2.936 177.992 174.990 0.110 0.000 1.305 151 C CA 0.569 59.592 59.018 0.008 0.000 1.757 151 C CB -1.204 26.483 27.740 -0.088 0.000 1.962 151 C HN 0.516 nan 8.230 nan 0.000 0.499 152 L N 2.269 123.577 121.223 0.141 0.000 1.976 152 L HA -0.095 4.246 4.340 0.002 0.000 0.209 152 L C 2.757 179.623 176.870 -0.007 0.000 1.071 152 L CA 2.501 57.380 54.840 0.064 0.000 0.746 152 L CB -0.974 41.051 42.059 -0.057 0.000 0.890 152 L HN 0.332 nan 8.230 nan 0.000 0.432 153 V N -2.688 117.243 119.914 0.029 0.000 2.469 153 V HA -0.229 3.892 4.120 0.002 0.000 0.251 153 V C 2.453 178.598 176.094 0.085 0.000 1.064 153 V CA 1.844 64.223 62.300 0.132 0.000 1.066 153 V CB -1.180 30.733 31.823 0.150 0.000 0.667 153 V HN 0.523 nan 8.190 nan 0.000 0.461 154 E N 0.569 120.734 120.200 -0.058 0.000 2.153 154 E HA -0.154 4.197 4.350 0.002 0.000 0.194 154 E C 2.214 178.831 176.600 0.028 0.000 0.988 154 E CA 1.302 57.663 56.400 -0.064 0.000 0.811 154 E CB -0.265 29.334 29.700 -0.169 0.000 0.746 154 E HN 0.679 nan 8.360 nan 0.000 0.466 155 E N -0.195 120.032 120.200 0.046 0.000 2.112 155 E HA -0.042 4.309 4.350 0.002 0.000 0.190 155 E C 2.161 178.732 176.600 -0.048 0.000 0.979 155 E CA 0.458 56.883 56.400 0.042 0.000 0.814 155 E CB -0.153 29.579 29.700 0.053 0.000 0.762 155 E HN 0.345 nan 8.360 nan 0.000 0.460 156 L N 0.671 121.793 121.223 -0.169 0.000 2.265 156 L HA -0.125 4.216 4.340 0.002 0.000 0.215 156 L C 2.500 179.297 176.870 -0.122 0.000 1.117 156 L CA 0.688 55.285 54.840 -0.405 0.000 0.782 156 L CB -0.303 41.129 42.059 -1.046 0.000 0.914 156 L HN -0.026 nan 8.230 nan 0.000 0.441 157 R N 0.804 121.382 120.500 0.129 0.000 2.075 157 R HA -0.100 4.241 4.340 0.002 0.000 0.232 157 R C 2.046 178.413 176.300 0.112 0.000 1.126 157 R CA 1.056 57.288 56.100 0.219 0.000 0.963 157 R CB -0.334 30.064 30.300 0.163 0.000 0.858 157 R HN 0.390 nan 8.270 nan 0.000 0.435 158 K N 0.498 120.939 120.400 0.068 0.000 2.442 158 K HA -0.080 4.241 4.320 0.002 0.000 0.199 158 K C 1.641 178.270 176.600 0.048 0.000 1.044 158 K CA 1.522 57.843 56.287 0.055 0.000 0.941 158 K CB -0.142 32.390 32.500 0.053 0.000 0.759 158 K HN 0.326 nan 8.250 nan 0.000 0.472 159 T N -1.657 112.923 114.554 0.044 0.000 3.148 159 T HA 0.045 4.396 4.350 0.002 0.000 0.253 159 T C 0.379 175.119 174.700 0.066 0.000 1.134 159 T CA -0.172 61.958 62.100 0.050 0.000 1.051 159 T CB -0.262 68.644 68.868 0.064 0.000 0.959 159 T HN 0.111 nan 8.240 nan 0.000 0.525 160 K N 1.080 121.528 120.400 0.081 0.000 3.078 160 K HA -0.198 4.123 4.320 0.002 0.000 0.261 160 K C 0.830 177.484 176.600 0.090 0.000 0.947 160 K CA 0.205 56.543 56.287 0.086 0.000 0.702 160 K CB -2.173 30.362 32.500 0.060 0.000 1.318 160 K HN 0.856 nan 8.250 nan 0.000 0.473 161 A N -1.479 121.412 122.820 0.118 0.000 2.861 161 A HA -0.296 4.026 4.320 0.002 0.000 0.261 161 A C 0.702 178.325 177.584 0.064 0.000 1.351 161 A CA 1.543 53.647 52.037 0.111 0.000 0.904 161 A CB -2.160 16.909 19.000 0.115 0.000 1.076 161 A HN 1.072 nan 8.150 nan 0.000 0.729 162 S N 0.064 115.796 115.700 0.053 0.000 2.652 162 S HA 0.691 5.162 4.470 0.002 0.000 0.270 162 S C -1.823 172.786 174.600 0.014 0.000 1.243 162 S CA -0.928 57.288 58.200 0.028 0.000 0.999 162 S CB 1.158 64.373 63.200 0.023 0.000 0.973 162 S HN 0.555 nan 8.310 nan 0.000 0.544 163 P HA 0.275 nan 4.420 nan 0.000 0.268 163 P C -0.233 177.055 177.300 -0.019 0.000 1.204 163 P CA -0.297 62.788 63.100 -0.025 0.000 0.768 163 P CB -0.097 31.588 31.700 -0.025 0.000 0.842 164 C N 0.702 119.983 119.300 -0.031 0.000 3.288 164 C HA 0.586 5.048 4.460 0.002 0.000 0.318 164 C C -0.906 174.040 174.990 -0.073 0.000 1.356 164 C CA -0.873 58.130 59.018 -0.025 0.000 1.359 164 C CB 1.481 29.239 27.740 0.030 0.000 1.688 164 C HN 0.495 nan 8.230 nan 0.000 0.467 165 D N 2.279 122.624 120.400 -0.091 0.000 2.359 165 D HA 0.446 5.087 4.640 0.002 0.000 0.230 165 D C -1.070 175.152 176.300 -0.130 0.000 1.118 165 D CA -1.908 51.982 54.000 -0.184 0.000 0.844 165 D CB 1.491 42.199 40.800 -0.154 0.000 1.059 165 D HN 0.544 nan 8.370 nan 0.000 0.493 166 P HA -0.048 nan 4.420 nan 0.000 0.242 166 P C 1.053 178.306 177.300 -0.078 0.000 1.197 166 P CA 0.251 63.326 63.100 -0.041 0.000 0.765 166 P CB 0.318 32.067 31.700 0.081 0.000 0.936 167 T N 0.244 114.727 114.554 -0.118 0.000 2.597 167 T HA -0.221 4.130 4.350 0.002 0.000 0.267 167 T C 1.344 176.014 174.700 -0.049 0.000 1.053 167 T CA 1.634 63.685 62.100 -0.081 0.000 1.165 167 T CB -0.941 67.889 68.868 -0.065 0.000 0.863 167 T HN 0.088 nan 8.240 nan 0.000 0.427 168 F N 2.398 122.271 119.950 -0.128 0.000 2.051 168 F HA -0.093 4.435 4.527 0.002 0.000 0.296 168 F C 1.992 177.691 175.800 -0.168 0.000 1.122 168 F CA 1.314 59.234 58.000 -0.133 0.000 1.201 168 F CB -0.601 38.327 39.000 -0.120 0.000 0.978 168 F HN 0.208 nan 8.300 nan 0.000 0.472 169 I N -0.788 119.639 120.570 -0.239 0.000 2.226 169 I HA -0.201 3.970 4.170 0.002 0.000 0.245 169 I C 1.937 177.784 176.117 -0.449 0.000 1.100 169 I CA 1.430 62.474 61.300 -0.426 0.000 1.374 169 I CB -1.675 36.190 38.000 -0.226 0.000 1.057 169 I HN 0.116 nan 8.210 nan 0.000 0.413 170 L N 1.543 122.587 121.223 -0.299 0.000 2.265 170 L HA 0.046 4.387 4.340 0.002 0.000 0.215 170 L C 2.369 179.075 176.870 -0.274 0.000 1.117 170 L CA 1.745 56.427 54.840 -0.264 0.000 0.782 170 L CB -1.500 40.478 42.059 -0.135 0.000 0.914 170 L HN 0.491 nan 8.230 nan 0.000 0.441 171 G N -2.952 105.663 108.800 -0.309 0.000 2.683 171 G HA2 -0.096 3.865 3.960 0.002 0.000 0.213 171 G HA3 -0.096 3.865 3.960 0.002 0.000 0.213 171 G C 1.533 176.270 174.900 -0.272 0.000 1.142 171 G CA 0.577 45.518 45.100 -0.265 0.000 0.793 171 G HN 0.409 nan 8.290 nan 0.000 0.534 172 C N 0.824 119.881 119.300 -0.404 0.000 2.489 172 C HA 0.249 4.710 4.460 0.002 0.000 0.279 172 C C 3.445 178.453 174.990 0.031 0.000 1.266 172 C CA 0.844 59.736 59.018 -0.210 0.000 1.707 172 C CB -0.798 26.593 27.740 -0.581 0.000 2.059 172 C HN 0.549 nan 8.230 nan 0.000 0.481 173 A N 2.034 124.783 122.820 -0.119 0.000 1.881 173 A HA -0.212 4.109 4.320 0.002 0.000 0.219 173 A C 0.101 177.764 177.584 0.132 0.000 1.215 173 A CA 2.575 54.596 52.037 -0.026 0.000 0.648 173 A CB -2.094 16.570 19.000 -0.560 0.000 0.832 173 A HN 0.471 nan 8.150 nan 0.000 0.455 174 P HA -0.104 nan 4.420 nan 0.000 0.220 174 P C 1.771 179.163 177.300 0.153 0.000 1.148 174 P CA 1.197 64.400 63.100 0.172 0.000 0.803 174 P CB -0.232 31.527 31.700 0.098 0.000 0.782 175 C N -0.899 118.511 119.300 0.183 0.000 2.476 175 C HA -0.013 4.448 4.460 0.002 0.000 0.278 175 C C 2.526 177.763 174.990 0.411 0.000 1.274 175 C CA 0.899 60.101 59.018 0.306 0.000 1.713 175 C CB -1.984 25.962 27.740 0.344 0.000 2.039 175 C HN 0.173 nan 8.230 nan 0.000 0.484 176 N N 0.613 119.551 118.700 0.397 0.000 2.223 176 N HA -0.091 4.650 4.740 0.002 0.000 0.185 176 N C 1.726 177.370 175.510 0.224 0.000 1.016 176 N CA 1.442 54.681 53.050 0.314 0.000 0.863 176 N CB -0.310 38.299 38.487 0.203 0.000 0.983 176 N HN 0.442 nan 8.380 nan 0.000 0.429 177 V N 1.862 121.892 119.914 0.194 0.000 2.255 177 V HA -0.239 3.882 4.120 0.002 0.000 0.247 177 V C 2.362 178.461 176.094 0.009 0.000 1.051 177 V CA 1.202 63.571 62.300 0.113 0.000 1.018 177 V CB -0.358 31.540 31.823 0.126 0.000 0.641 177 V HN 0.238 nan 8.190 nan 0.000 0.445 178 I N -0.498 120.031 120.570 -0.068 0.000 2.163 178 I HA -0.261 3.910 4.170 0.002 0.000 0.243 178 I C 2.691 178.616 176.117 -0.320 0.000 1.085 178 I CA 1.632 62.726 61.300 -0.342 0.000 1.347 178 I CB -1.515 36.045 38.000 -0.733 0.000 1.044 178 I HN 0.400 nan 8.210 nan 0.000 0.408 179 C N 0.101 119.415 119.300 0.024 0.000 2.401 179 C HA -0.175 4.286 4.460 0.002 0.000 0.276 179 C C 3.330 178.426 174.990 0.176 0.000 1.233 179 C CA 1.616 60.820 59.018 0.309 0.000 1.753 179 C CB -1.010 27.199 27.740 0.781 0.000 2.029 179 C HN 0.559 nan 8.230 nan 0.000 0.478 180 S N -0.260 115.514 115.700 0.124 0.000 2.428 180 S HA -0.067 4.404 4.470 0.002 0.000 0.230 180 S C 1.680 176.305 174.600 0.041 0.000 1.014 180 S CA 1.262 59.516 58.200 0.090 0.000 0.957 180 S CB -0.033 63.207 63.200 0.067 0.000 0.784 180 S HN 0.433 nan 8.310 nan 0.000 0.499 181 V N 1.488 121.382 119.914 -0.034 0.000 2.788 181 V HA 0.009 4.130 4.120 0.002 0.000 0.251 181 V C 2.237 178.322 176.094 -0.014 0.000 1.068 181 V CA 1.395 63.673 62.300 -0.036 0.000 1.090 181 V CB 0.384 32.151 31.823 -0.095 0.000 0.710 181 V HN 0.644 nan 8.190 nan 0.000 0.467 182 V N -4.674 115.135 119.914 -0.175 0.000 3.565 182 V HA 0.357 4.478 4.120 0.002 0.000 0.260 182 V C 0.666 176.713 176.094 -0.079 0.000 1.231 182 V CA 0.248 62.431 62.300 -0.195 0.000 1.100 182 V CB -0.145 31.370 31.823 -0.514 0.000 0.807 182 V HN 0.183 nan 8.190 nan 0.000 0.454 183 F N 0.308 120.379 119.950 0.202 0.000 2.594 183 F HA 0.748 5.276 4.527 0.002 0.000 0.335 183 F C 1.257 177.193 175.800 0.226 0.000 1.058 183 F CA -1.376 56.780 58.000 0.259 0.000 0.981 183 F CB 1.275 40.429 39.000 0.256 0.000 1.289 183 F HN -0.065 nan 8.300 nan 0.000 0.490 184 Q N 1.800 121.855 119.800 0.426 0.000 1.856 184 Q HA -0.136 4.205 4.340 0.002 0.000 0.233 184 Q C 0.048 176.115 176.000 0.112 0.000 0.995 184 Q CA 1.945 57.857 55.803 0.180 0.000 0.877 184 Q CB -0.207 28.556 28.738 0.042 0.000 0.937 184 Q HN 0.609 nan 8.270 nan 0.000 0.423 185 K N 0.290 120.716 120.400 0.043 0.000 2.139 185 K HA 0.361 4.682 4.320 0.002 0.000 0.243 185 K C -0.321 176.243 176.600 -0.059 0.000 0.983 185 K CA -0.941 55.335 56.287 -0.018 0.000 0.890 185 K CB 1.403 33.863 32.500 -0.067 0.000 1.090 185 K HN 0.345 nan 8.250 nan 0.000 0.445 186 R N 0.151 120.618 120.500 -0.055 0.000 2.652 186 R HA 0.236 4.577 4.340 0.002 0.000 0.272 186 R C -0.913 175.273 176.300 -0.189 0.000 1.162 186 R CA -0.493 55.583 56.100 -0.040 0.000 1.199 186 R CB 0.150 30.438 30.300 -0.020 0.000 1.166 186 R HN 0.424 nan 8.270 nan 0.000 0.597 187 F N -0.494 119.372 119.950 -0.140 0.000 2.432 187 F HA 0.171 4.699 4.527 0.002 0.000 0.329 187 F C 0.720 176.336 175.800 -0.308 0.000 1.076 187 F CA -0.490 57.386 58.000 -0.206 0.000 1.018 187 F CB 1.200 39.995 39.000 -0.341 0.000 1.201 187 F HN 0.542 nan 8.300 nan 0.000 0.489 188 D N 1.618 122.049 120.400 0.052 0.000 2.390 188 D HA -0.029 4.612 4.640 0.002 0.000 0.249 188 D C 0.879 177.227 176.300 0.079 0.000 1.144 188 D CA 0.255 54.250 54.000 -0.007 0.000 0.880 188 D CB 0.557 41.401 40.800 0.073 0.000 1.182 188 D HN 0.597 nan 8.370 nan 0.000 0.451 189 Y N 2.196 122.511 120.300 0.026 0.000 2.283 189 Y HA -0.219 4.332 4.550 0.002 0.000 0.285 189 Y C 2.012 178.095 175.900 0.305 0.000 1.176 189 Y CA 0.695 58.880 58.100 0.141 0.000 1.229 189 Y CB 0.291 38.832 38.460 0.135 0.000 0.975 189 Y HN 0.310 nan 8.280 nan 0.000 0.537 190 K N -0.121 120.497 120.400 0.363 0.000 2.404 190 K HA -0.032 4.289 4.320 0.002 0.000 0.194 190 K C -0.018 176.733 176.600 0.252 0.000 1.023 190 K CA -0.046 56.410 56.287 0.282 0.000 1.094 190 K CB 0.105 32.720 32.500 0.191 0.000 0.841 190 K HN 0.017 nan 8.250 nan 0.000 0.523 191 D N 2.150 122.733 120.400 0.304 0.000 2.357 191 D HA -0.078 4.563 4.640 0.002 0.000 0.265 191 D C 1.112 177.563 176.300 0.251 0.000 1.334 191 D CA 0.332 54.505 54.000 0.288 0.000 0.984 191 D CB 1.004 42.047 40.800 0.404 0.000 1.077 191 D HN -0.029 nan 8.370 nan 0.000 0.514 192 Q N 3.894 123.784 119.800 0.149 0.000 2.268 192 Q HA -0.277 4.064 4.340 0.002 0.000 0.213 192 Q C 1.316 177.315 176.000 -0.001 0.000 0.995 192 Q CA 1.984 57.826 55.803 0.065 0.000 0.901 192 Q CB -0.358 28.404 28.738 0.041 0.000 0.921 192 Q HN 0.668 nan 8.270 nan 0.000 0.421 193 N N -1.719 116.999 118.700 0.030 0.000 2.309 193 N HA -0.126 4.615 4.740 0.002 0.000 0.182 193 N C 1.295 176.625 175.510 -0.301 0.000 1.018 193 N CA 0.750 53.743 53.050 -0.095 0.000 0.876 193 N CB -0.102 38.429 38.487 0.074 0.000 0.972 193 N HN 0.359 nan 8.380 nan 0.000 0.434 194 F N 1.466 121.168 119.950 -0.413 0.000 2.219 194 F HA 0.101 4.629 4.527 0.002 0.000 0.294 194 F C 1.838 177.455 175.800 -0.306 0.000 1.086 194 F CA 0.654 58.262 58.000 -0.654 0.000 1.330 194 F CB -0.453 38.282 39.000 -0.443 0.000 1.047 194 F HN -0.088 nan 8.300 nan 0.000 0.495 195 L N 0.295 121.316 121.223 -0.338 0.000 2.012 195 L HA -0.236 4.106 4.340 0.002 0.000 0.210 195 L C 2.654 179.335 176.870 -0.315 0.000 1.073 195 L CA 2.110 56.750 54.840 -0.333 0.000 0.748 195 L CB -1.313 40.702 42.059 -0.073 0.000 0.891 195 L HN 0.376 nan 8.230 nan 0.000 0.431 196 T N -2.516 111.875 114.554 -0.272 0.000 2.942 196 T HA -0.132 4.219 4.350 0.002 0.000 0.265 196 T C 1.859 176.347 174.700 -0.352 0.000 1.062 196 T CA 0.365 62.310 62.100 -0.258 0.000 1.139 196 T CB -0.270 68.468 68.868 -0.216 0.000 0.883 196 T HN 0.157 nan 8.240 nan 0.000 0.468 197 L N -0.230 120.723 121.223 -0.451 0.000 2.362 197 L HA 0.284 4.625 4.340 0.002 0.000 0.219 197 L C 2.062 178.672 176.870 -0.435 0.000 1.134 197 L CA 1.477 56.003 54.840 -0.523 0.000 0.807 197 L CB -0.665 41.057 42.059 -0.562 0.000 0.927 197 L HN 0.470 nan 8.230 nan 0.000 0.447 198 M N -1.529 117.824 119.600 -0.412 0.000 2.545 198 M HA -0.048 4.433 4.480 0.002 0.000 0.264 198 M C 1.901 178.108 176.300 -0.154 0.000 1.155 198 M CA 0.602 55.731 55.300 -0.284 0.000 1.162 198 M CB 0.074 32.341 32.600 -0.556 0.000 1.330 198 M HN -0.100 nan 8.290 nan 0.000 0.479 199 K N 0.765 121.055 120.400 -0.183 0.000 2.062 199 K HA -0.044 4.277 4.320 0.002 0.000 0.205 199 K C 1.932 178.476 176.600 -0.093 0.000 1.051 199 K CA 1.304 57.529 56.287 -0.104 0.000 0.941 199 K CB -0.305 32.132 32.500 -0.105 0.000 0.719 199 K HN 0.403 nan 8.250 nan 0.000 0.440 200 R N -0.434 119.953 120.500 -0.189 0.000 2.083 200 R HA -0.059 4.282 4.340 0.002 0.000 0.237 200 R C 2.427 178.667 176.300 -0.100 0.000 1.137 200 R CA 1.586 57.562 56.100 -0.206 0.000 0.951 200 R CB -0.403 29.673 30.300 -0.373 0.000 0.851 200 R HN 0.168 nan 8.270 nan 0.000 0.434 201 F N 0.615 120.523 119.950 -0.070 0.000 2.216 201 F HA -0.191 4.337 4.527 0.002 0.000 0.300 201 F C 2.542 178.375 175.800 0.054 0.000 1.085 201 F CA 0.540 58.531 58.000 -0.015 0.000 1.326 201 F CB -0.109 38.862 39.000 -0.048 0.000 1.027 201 F HN 0.177 nan 8.300 nan 0.000 0.497 202 N N 0.629 119.448 118.700 0.198 0.000 2.173 202 N HA -0.179 4.562 4.740 0.002 0.000 0.184 202 N C 1.868 177.487 175.510 0.181 0.000 1.025 202 N CA 1.037 54.186 53.050 0.164 0.000 0.852 202 N CB -0.168 38.360 38.487 0.067 0.000 0.998 202 N HN 0.335 nan 8.380 nan 0.000 0.427 203 E N 0.526 120.782 120.200 0.093 0.000 2.049 203 E HA -0.203 4.148 4.350 0.002 0.000 0.198 203 E C 1.456 178.101 176.600 0.074 0.000 1.007 203 E CA 1.374 57.809 56.400 0.058 0.000 0.809 203 E CB -0.010 29.692 29.700 0.004 0.000 0.749 203 E HN 0.280 nan 8.360 nan 0.000 0.450 204 N N -0.256 118.497 118.700 0.087 0.000 2.166 204 N HA -0.153 4.589 4.740 0.002 0.000 0.186 204 N C 1.453 177.018 175.510 0.092 0.000 1.019 204 N CA 0.891 53.987 53.050 0.077 0.000 0.856 204 N CB -0.414 38.132 38.487 0.099 0.000 0.993 204 N HN 0.218 nan 8.380 nan 0.000 0.426 205 F N 1.740 121.724 119.950 0.057 0.000 2.134 205 F HA -0.066 4.462 4.527 0.002 0.000 0.299 205 F C 2.181 177.999 175.800 0.030 0.000 1.097 205 F CA 1.255 59.284 58.000 0.048 0.000 1.264 205 F CB -0.015 39.017 39.000 0.052 0.000 1.001 205 F HN -0.094 nan 8.300 nan 0.000 0.479 206 R N 0.156 120.739 120.500 0.139 0.000 2.080 206 R HA -0.189 4.153 4.340 0.002 0.000 0.236 206 R C 2.175 178.430 176.300 -0.074 0.000 1.137 206 R CA 1.862 57.993 56.100 0.051 0.000 0.943 206 R CB -0.648 29.711 30.300 0.097 0.000 0.846 206 R HN 0.269 nan 8.270 nan 0.000 0.431 207 I N 1.239 121.778 120.570 -0.052 0.000 2.118 207 I HA -0.282 3.889 4.170 0.002 0.000 0.241 207 I C 2.195 178.245 176.117 -0.111 0.000 1.070 207 I CA 1.749 63.006 61.300 -0.072 0.000 1.327 207 I CB -1.050 36.916 38.000 -0.056 0.000 1.034 207 I HN 0.228 nan 8.210 nan 0.000 0.405 208 L N 0.115 121.245 121.223 -0.155 0.000 2.552 208 L HA -0.050 4.291 4.340 0.002 0.000 0.227 208 L C 1.172 177.896 176.870 -0.243 0.000 1.146 208 L CA 0.425 55.164 54.840 -0.169 0.000 0.858 208 L CB -0.687 41.287 42.059 -0.142 0.000 0.969 208 L HN 0.264 nan 8.230 nan 0.000 0.451 209 N N -0.068 118.419 118.700 -0.355 0.000 2.320 209 N HA -0.021 4.721 4.740 0.002 0.000 0.237 209 N C 0.153 175.569 175.510 -0.158 0.000 1.129 209 N CA -0.151 52.688 53.050 -0.351 0.000 0.854 209 N CB 0.407 38.505 38.487 -0.647 0.000 1.083 209 N HN 0.071 nan 8.380 nan 0.000 0.504 210 S N -0.543 115.099 115.700 -0.097 0.000 2.578 210 S HA 0.454 4.925 4.470 0.002 0.000 0.283 210 S C -1.728 172.856 174.600 -0.026 0.000 1.195 210 S CA -1.507 56.680 58.200 -0.023 0.000 1.050 210 S CB 1.271 64.499 63.200 0.047 0.000 1.012 210 S HN 0.004 nan 8.310 nan 0.000 0.511 211 P HA 0.007 nan 4.420 nan 0.000 0.223 211 P C 0.297 177.477 177.300 -0.200 0.000 1.144 211 P CA 0.915 63.918 63.100 -0.161 0.000 0.783 211 P CB -0.016 31.534 31.700 -0.251 0.000 0.771 212 W N -0.155 121.094 121.300 -0.085 0.000 2.467 212 W HA -0.072 4.589 4.660 0.002 0.000 0.275 212 W C 1.772 178.242 176.519 -0.082 0.000 1.239 212 W CA 0.174 57.454 57.345 -0.109 0.000 1.266 212 W CB -0.769 28.530 29.460 -0.268 0.000 1.112 212 W HN -0.011 nan 8.180 nan 0.000 0.576 213 I N -1.646 118.992 120.570 0.113 0.000 2.493 213 I HA -0.220 3.951 4.170 0.002 0.000 0.254 213 I C 2.127 178.299 176.117 0.090 0.000 1.160 213 I CA 1.371 62.716 61.300 0.076 0.000 1.445 213 I CB -1.321 36.688 38.000 0.014 0.000 1.086 213 I HN -0.047 nan 8.210 nan 0.000 0.433 214 Q N 1.465 121.311 119.800 0.077 0.000 1.990 214 Q HA -0.047 4.294 4.340 0.002 0.000 0.200 214 Q C 2.615 178.698 176.000 0.138 0.000 0.980 214 Q CA 1.945 57.815 55.803 0.111 0.000 0.832 214 Q CB -0.812 27.984 28.738 0.097 0.000 0.897 214 Q HN 0.539 nan 8.270 nan 0.000 0.427 215 V N 0.410 120.407 119.914 0.139 0.000 2.282 215 V HA -0.331 3.790 4.120 0.002 0.000 0.249 215 V C 2.565 178.881 176.094 0.370 0.000 1.057 215 V CA 1.894 64.364 62.300 0.282 0.000 1.032 215 V CB -0.889 31.085 31.823 0.250 0.000 0.645 215 V HN 0.352 nan 8.190 nan 0.000 0.447 216 C N -0.022 119.474 119.300 0.326 0.000 2.432 216 C HA -0.078 4.384 4.460 0.002 0.000 0.280 216 C C 2.647 177.752 174.990 0.192 0.000 1.353 216 C CA 0.767 59.962 59.018 0.296 0.000 1.766 216 C CB -1.516 26.378 27.740 0.257 0.000 1.924 216 C HN 0.604 nan 8.230 nan 0.000 0.509 217 N N 1.126 119.904 118.700 0.130 0.000 2.331 217 N HA -0.042 4.699 4.740 0.002 0.000 0.180 217 N C 1.073 176.590 175.510 0.011 0.000 1.019 217 N CA 1.037 54.127 53.050 0.068 0.000 0.881 217 N CB -0.389 38.129 38.487 0.051 0.000 0.972 217 N HN 0.633 nan 8.380 nan 0.000 0.435 218 N N -1.422 117.244 118.700 -0.056 0.000 2.254 218 N HA 0.166 4.908 4.740 0.002 0.000 0.190 218 N C -0.700 174.491 175.510 -0.533 0.000 1.107 218 N CA 0.065 52.937 53.050 -0.296 0.000 0.869 218 N CB 0.568 38.825 38.487 -0.382 0.000 0.983 218 N HN 0.040 nan 8.380 nan 0.000 0.487 219 F N -0.632 119.391 119.950 0.122 0.000 2.646 219 F HA 0.356 4.884 4.527 0.002 0.000 0.336 219 F C -1.988 173.882 175.800 0.117 0.000 1.437 219 F CA -1.820 56.247 58.000 0.111 0.000 1.142 219 F CB 1.804 40.875 39.000 0.118 0.000 1.530 219 F HN -0.167 nan 8.300 nan 0.000 0.591 220 P HA -0.265 nan 4.420 nan 0.000 0.217 220 P C 1.913 179.317 177.300 0.174 0.000 1.158 220 P CA 1.457 64.659 63.100 0.170 0.000 0.887 220 P CB 0.285 32.055 31.700 0.117 0.000 0.792 221 L N -2.063 119.256 121.223 0.161 0.000 2.103 221 L HA -0.220 4.121 4.340 0.002 0.000 0.215 221 L C 2.235 179.174 176.870 0.116 0.000 1.080 221 L CA 1.711 56.620 54.840 0.115 0.000 0.764 221 L CB -1.490 40.627 42.059 0.097 0.000 0.890 221 L HN -0.037 nan 8.230 nan 0.000 0.435 222 L N -1.135 120.197 121.223 0.181 0.000 2.261 222 L HA -0.203 4.138 4.340 0.002 0.000 0.216 222 L C 2.254 179.265 176.870 0.235 0.000 1.114 222 L CA 1.387 56.346 54.840 0.198 0.000 0.777 222 L CB -0.581 41.675 42.059 0.330 0.000 0.910 222 L HN 0.235 nan 8.230 nan 0.000 0.440 223 I N -0.741 119.975 120.570 0.243 0.000 2.335 223 I HA -0.315 3.856 4.170 0.002 0.000 0.251 223 I C 1.912 178.122 176.117 0.155 0.000 1.129 223 I CA 1.083 62.546 61.300 0.271 0.000 1.402 223 I CB -0.460 37.679 38.000 0.232 0.000 1.069 223 I HN 0.303 nan 8.210 nan 0.000 0.424 224 D N 0.555 120.979 120.400 0.040 0.000 2.178 224 D HA -0.150 4.492 4.640 0.002 0.000 0.201 224 D C 2.004 178.223 176.300 -0.134 0.000 0.980 224 D CA 1.209 55.174 54.000 -0.058 0.000 0.842 224 D CB -0.153 40.612 40.800 -0.058 0.000 0.948 224 D HN 0.421 nan 8.370 nan 0.000 0.472 225 C N 0.172 119.335 119.300 -0.229 0.000 2.511 225 C HA -0.014 4.447 4.460 0.002 0.000 0.277 225 C C 0.659 175.103 174.990 -0.909 0.000 1.451 225 C CA -0.191 58.488 59.018 -0.565 0.000 1.735 225 C CB -1.799 25.494 27.740 -0.745 0.000 1.704 225 C HN 0.088 nan 8.230 nan 0.000 0.571 226 F N -0.023 119.871 119.950 -0.092 0.000 2.566 226 F HA 0.300 4.828 4.527 0.002 0.000 0.347 226 F C -1.667 174.116 175.800 -0.028 0.000 1.515 226 F CA -2.012 55.935 58.000 -0.087 0.000 1.103 226 F CB -0.143 38.796 39.000 -0.102 0.000 1.385 226 F HN -0.016 nan 8.300 nan 0.000 0.560 227 P HA -0.112 nan 4.420 nan 0.000 0.215 227 P C 1.994 179.341 177.300 0.078 0.000 1.157 227 P CA 1.669 64.780 63.100 0.018 0.000 0.868 227 P CB 0.259 31.935 31.700 -0.041 0.000 0.788 228 G N -0.670 108.167 108.800 0.060 0.000 2.480 228 G HA2 -0.270 3.692 3.960 0.002 0.000 0.216 228 G HA3 -0.270 3.692 3.960 0.002 0.000 0.216 228 G C 1.508 176.455 174.900 0.078 0.000 1.200 228 G CA 1.899 47.032 45.100 0.055 0.000 0.782 228 G HN 0.178 nan 8.290 nan 0.000 0.554 229 T N -0.140 114.472 114.554 0.097 0.000 2.665 229 T HA -0.214 4.137 4.350 0.002 0.000 0.268 229 T C 2.016 176.768 174.700 0.087 0.000 1.035 229 T CA 1.838 63.979 62.100 0.067 0.000 1.151 229 T CB -0.468 68.421 68.868 0.035 0.000 0.862 229 T HN 0.610 nan 8.240 nan 0.000 0.438 230 H N 1.180 120.275 119.070 0.043 0.000 2.353 230 H HA -0.040 4.517 4.556 0.002 0.000 0.300 230 H C 2.476 177.816 175.328 0.020 0.000 1.090 230 H CA 1.588 57.657 56.048 0.036 0.000 1.327 230 H CB -0.099 29.697 29.762 0.057 0.000 1.383 230 H HN 0.165 nan 8.280 nan 0.000 0.508 231 N N 0.557 119.395 118.700 0.230 0.000 2.188 231 N HA -0.156 4.585 4.740 0.002 0.000 0.184 231 N C 1.869 177.408 175.510 0.049 0.000 1.018 231 N CA 1.221 54.358 53.050 0.145 0.000 0.858 231 N CB -0.102 38.444 38.487 0.097 0.000 0.989 231 N HN 0.293 nan 8.380 nan 0.000 0.426 232 K N 0.611 121.028 120.400 0.029 0.000 2.002 232 K HA -0.017 4.304 4.320 0.002 0.000 0.209 232 K C 2.031 178.614 176.600 -0.027 0.000 1.048 232 K CA 1.098 57.383 56.287 -0.004 0.000 0.930 232 K CB -0.530 31.967 32.500 -0.004 0.000 0.714 232 K HN -0.068 nan 8.250 nan 0.000 0.438 233 V N 1.391 121.279 119.914 -0.043 0.000 2.252 233 V HA -0.306 3.816 4.120 0.002 0.000 0.249 233 V C 2.354 178.407 176.094 -0.069 0.000 1.056 233 V CA 2.105 64.366 62.300 -0.064 0.000 1.022 233 V CB -0.519 31.241 31.823 -0.104 0.000 0.641 233 V HN 0.334 nan 8.190 nan 0.000 0.445 234 L N -0.311 120.858 121.223 -0.089 0.000 2.013 234 L HA -0.278 4.063 4.340 0.002 0.000 0.212 234 L C 2.671 179.523 176.870 -0.030 0.000 1.073 234 L CA 2.269 57.074 54.840 -0.059 0.000 0.753 234 L CB -0.736 41.306 42.059 -0.029 0.000 0.890 234 L HN 0.368 nan 8.230 nan 0.000 0.432 235 K N 0.162 120.547 120.400 -0.024 0.000 2.032 235 K HA -0.205 4.117 4.320 0.002 0.000 0.209 235 K C 1.923 178.491 176.600 -0.052 0.000 1.048 235 K CA 1.639 57.909 56.287 -0.028 0.000 0.927 235 K CB -0.062 32.424 32.500 -0.024 0.000 0.712 235 K HN 0.297 nan 8.250 nan 0.000 0.441 236 N N 0.616 119.277 118.700 -0.066 0.000 2.149 236 N HA -0.142 4.600 4.740 0.002 0.000 0.188 236 N C 1.790 177.230 175.510 -0.116 0.000 1.019 236 N CA 1.086 54.072 53.050 -0.107 0.000 0.857 236 N CB -0.219 38.210 38.487 -0.098 0.000 0.997 236 N HN 0.040 nan 8.380 nan 0.000 0.426 237 V N 1.174 121.051 119.914 -0.062 0.000 2.453 237 V HA -0.087 4.034 4.120 0.002 0.000 0.247 237 V C 2.345 178.424 176.094 -0.025 0.000 1.048 237 V CA 1.473 63.756 62.300 -0.029 0.000 1.049 237 V CB -0.737 31.085 31.823 -0.002 0.000 0.672 237 V HN 0.257 nan 8.190 nan 0.000 0.457 238 A N 0.072 122.876 122.820 -0.027 0.000 1.855 238 A HA -0.133 4.188 4.320 0.002 0.000 0.215 238 A C 2.202 179.775 177.584 -0.019 0.000 1.191 238 A CA 1.687 53.717 52.037 -0.012 0.000 0.613 238 A CB -0.548 18.447 19.000 -0.008 0.000 0.829 238 A HN 0.465 nan 8.150 nan 0.000 0.442 239 L N -0.940 120.254 121.223 -0.048 0.000 2.012 239 L HA -0.182 4.159 4.340 0.002 0.000 0.210 239 L C 2.850 179.682 176.870 -0.064 0.000 1.073 239 L CA 1.844 56.650 54.840 -0.058 0.000 0.748 239 L CB -0.942 41.057 42.059 -0.101 0.000 0.891 239 L HN 0.353 nan 8.230 nan 0.000 0.431 240 T N -0.795 113.673 114.554 -0.144 0.000 2.674 240 T HA -0.141 4.210 4.350 0.002 0.000 0.265 240 T C 2.067 176.778 174.700 0.017 0.000 1.039 240 T CA 1.107 63.093 62.100 -0.190 0.000 1.150 240 T CB -0.054 68.562 68.868 -0.420 0.000 0.864 240 T HN 0.191 nan 8.240 nan 0.000 0.427 241 R N 1.011 121.534 120.500 0.038 0.000 2.096 241 R HA 0.052 4.393 4.340 0.002 0.000 0.235 241 R C 2.804 179.151 176.300 0.078 0.000 1.127 241 R CA 0.949 57.098 56.100 0.081 0.000 0.968 241 R CB -1.349 28.988 30.300 0.061 0.000 0.861 241 R HN 0.314 nan 8.270 nan 0.000 0.440 242 S N 0.296 116.033 115.700 0.061 0.000 2.383 242 S HA -0.193 4.278 4.470 0.002 0.000 0.229 242 S C 1.787 176.441 174.600 0.090 0.000 1.030 242 S CA 1.110 59.347 58.200 0.061 0.000 1.002 242 S CB -0.240 62.989 63.200 0.048 0.000 0.829 242 S HN 0.448 nan 8.310 nan 0.000 0.467 243 Y N 1.372 121.668 120.300 -0.007 0.000 2.286 243 Y HA 0.168 4.719 4.550 0.002 0.000 0.293 243 Y C 1.819 177.746 175.900 0.046 0.000 1.124 243 Y CA 1.106 59.206 58.100 0.000 0.000 1.178 243 Y CB -0.246 38.197 38.460 -0.030 0.000 1.010 243 Y HN 0.267 nan 8.280 nan 0.000 0.536 244 I N -0.165 120.471 120.570 0.111 0.000 2.394 244 I HA -0.280 3.891 4.170 0.002 0.000 0.251 244 I C 2.231 178.370 176.117 0.036 0.000 1.136 244 I CA 1.260 62.648 61.300 0.146 0.000 1.425 244 I CB -0.304 37.854 38.000 0.262 0.000 1.079 244 I HN 0.142 nan 8.210 nan 0.000 0.425 245 R N 0.490 121.001 120.500 0.018 0.000 2.148 245 R HA -0.112 4.229 4.340 0.002 0.000 0.223 245 R C 2.065 178.345 176.300 -0.033 0.000 1.088 245 R CA 0.970 57.074 56.100 0.007 0.000 0.985 245 R CB -0.107 30.206 30.300 0.021 0.000 0.880 245 R HN 0.449 nan 8.270 nan 0.000 0.451 246 E N 0.501 120.642 120.200 -0.099 0.000 2.028 246 E HA -0.166 4.185 4.350 0.002 0.000 0.191 246 E C 1.746 178.254 176.600 -0.152 0.000 0.988 246 E CA 0.932 57.257 56.400 -0.125 0.000 0.799 246 E CB 0.073 29.667 29.700 -0.177 0.000 0.755 246 E HN -0.042 nan 8.360 nan 0.000 0.447 247 K N 0.496 120.716 120.400 -0.301 0.000 2.281 247 K HA -0.111 4.210 4.320 0.002 0.000 0.203 247 K C 1.762 178.361 176.600 -0.001 0.000 1.046 247 K CA 0.553 56.689 56.287 -0.251 0.000 0.938 247 K CB -0.207 31.926 32.500 -0.612 0.000 0.737 247 K HN -0.005 nan 8.250 nan 0.000 0.458 248 V N 0.028 119.939 119.914 -0.006 0.000 2.535 248 V HA -0.146 3.975 4.120 0.002 0.000 0.246 248 V C 1.862 178.013 176.094 0.095 0.000 1.045 248 V CA 1.234 63.566 62.300 0.052 0.000 1.058 248 V CB -0.214 31.634 31.823 0.043 0.000 0.689 248 V HN 0.257 nan 8.190 nan 0.000 0.461 249 K N 0.527 120.957 120.400 0.050 0.000 1.987 249 K HA -0.250 4.071 4.320 0.002 0.000 0.216 249 K C 2.123 178.763 176.600 0.066 0.000 1.051 249 K CA 2.273 58.588 56.287 0.047 0.000 0.942 249 K CB -0.336 32.175 32.500 0.018 0.000 0.722 249 K HN 0.589 nan 8.250 nan 0.000 0.444 250 E N 0.044 120.279 120.200 0.058 0.000 2.065 250 E HA -0.266 4.086 4.350 0.002 0.000 0.201 250 E C 2.148 178.795 176.600 0.078 0.000 1.016 250 E CA 1.716 58.146 56.400 0.050 0.000 0.818 250 E CB -0.441 29.274 29.700 0.025 0.000 0.749 250 E HN 0.420 nan 8.360 nan 0.000 0.453 251 H N 0.790 119.874 119.070 0.023 0.000 2.387 251 H HA -0.082 4.475 4.556 0.002 0.000 0.299 251 H C 2.081 177.442 175.328 0.054 0.000 1.099 251 H CA 1.598 57.679 56.048 0.055 0.000 1.315 251 H CB -0.060 29.762 29.762 0.100 0.000 1.380 251 H HN 0.197 nan 8.280 nan 0.000 0.513 252 Q N -0.846 119.056 119.800 0.169 0.000 2.369 252 Q HA 0.056 4.397 4.340 0.002 0.000 0.206 252 Q C 1.774 177.813 176.000 0.065 0.000 0.963 252 Q CA 0.767 56.636 55.803 0.110 0.000 0.894 252 Q CB 0.286 29.081 28.738 0.096 0.000 0.965 252 Q HN 0.468 nan 8.270 nan 0.000 0.475 253 A N 0.314 123.163 122.820 0.049 0.000 2.275 253 A HA 0.044 4.365 4.320 0.002 0.000 0.212 253 A C 1.451 179.040 177.584 0.009 0.000 1.201 253 A CA 0.601 52.653 52.037 0.025 0.000 0.843 253 A CB 0.327 19.339 19.000 0.019 0.000 0.873 253 A HN 0.258 nan 8.150 nan 0.000 0.492 254 S N -1.474 114.228 115.700 0.003 0.000 2.960 254 S HA 0.301 4.772 4.470 0.002 0.000 0.256 254 S C -0.130 174.465 174.600 -0.009 0.000 1.017 254 S CA -0.378 57.812 58.200 -0.018 0.000 1.144 254 S CB -0.625 62.542 63.200 -0.055 0.000 1.109 254 S HN 0.290 nan 8.310 nan 0.000 0.638 255 L N 3.251 124.486 121.223 0.020 0.000 2.455 255 L HA 0.451 4.792 4.340 0.002 0.000 0.272 255 L C -0.360 176.524 176.870 0.023 0.000 1.174 255 L CA 0.880 55.742 54.840 0.036 0.000 0.869 255 L CB 0.561 42.660 42.059 0.067 0.000 1.130 255 L HN 0.305 nan 8.230 nan 0.000 0.474 256 D N 4.103 124.516 120.400 0.021 0.000 2.420 256 D HA 0.020 4.661 4.640 0.002 0.000 0.255 256 D C 0.871 177.181 176.300 0.016 0.000 1.185 256 D CA -0.254 53.754 54.000 0.013 0.000 0.904 256 D CB 1.690 42.494 40.800 0.006 0.000 1.102 256 D HN 0.548 nan 8.370 nan 0.000 0.534 257 V N 4.735 124.658 119.914 0.014 0.000 2.764 257 V HA -0.239 3.882 4.120 0.002 0.000 0.261 257 V C 1.290 177.385 176.094 0.001 0.000 1.108 257 V CA 1.832 64.137 62.300 0.009 0.000 1.129 257 V CB -0.336 31.487 31.823 0.001 0.000 0.701 257 V HN 0.502 nan 8.190 nan 0.000 0.495 258 N N 1.731 120.431 118.700 0.000 0.000 2.333 258 N HA -0.007 4.734 4.740 0.002 0.000 0.178 258 N C 0.455 175.964 175.510 -0.001 0.000 1.018 258 N CA 1.224 54.271 53.050 -0.004 0.000 0.882 258 N CB -0.222 38.261 38.487 -0.006 0.000 0.984 258 N HN 0.848 nan 8.380 nan 0.000 0.434 259 N N 0.968 119.672 118.700 0.006 0.000 2.716 259 N HA 0.319 5.060 4.740 0.002 0.000 0.253 259 N C -3.179 172.346 175.510 0.024 0.000 1.170 259 N CA -1.172 51.885 53.050 0.012 0.000 0.807 259 N CB 1.619 40.112 38.487 0.009 0.000 1.183 259 N HN -0.147 nan 8.380 nan 0.000 0.524 260 P HA 0.155 nan 4.420 nan 0.000 0.268 260 P C 0.502 177.839 177.300 0.061 0.000 1.208 260 P CA -0.219 62.911 63.100 0.049 0.000 0.777 260 P CB 1.274 32.993 31.700 0.033 0.000 0.875 261 R N 0.744 121.301 120.500 0.095 0.000 2.287 261 R HA 0.142 4.483 4.340 0.002 0.000 0.197 261 R C -0.042 176.340 176.300 0.136 0.000 0.900 261 R CA 0.533 56.694 56.100 0.101 0.000 1.052 261 R CB 0.227 30.583 30.300 0.092 0.000 1.117 261 R HN 0.669 nan 8.270 nan 0.000 0.568 262 D N -2.850 117.654 120.400 0.174 0.000 3.182 262 D HA -0.061 4.580 4.640 0.002 0.000 0.352 262 D C 0.099 176.514 176.300 0.192 0.000 1.421 262 D CA -0.758 53.354 54.000 0.186 0.000 0.912 262 D CB -0.344 40.611 40.800 0.258 0.000 1.461 262 D HN -0.200 nan 8.370 nan 0.000 0.548 263 F N 0.274 120.272 119.950 0.081 0.000 2.171 263 F HA 0.119 4.647 4.527 0.002 0.000 0.300 263 F C 1.950 177.886 175.800 0.226 0.000 1.090 263 F CA 1.314 59.389 58.000 0.125 0.000 1.293 263 F CB -0.054 38.977 39.000 0.053 0.000 1.013 263 F HN 0.283 nan 8.300 nan 0.000 0.486 264 I N -0.175 120.586 120.570 0.318 0.000 2.179 264 I HA -0.312 3.860 4.170 0.002 0.000 0.242 264 I C 2.024 178.299 176.117 0.263 0.000 1.088 264 I CA 1.503 62.938 61.300 0.225 0.000 1.357 264 I CB -0.603 37.334 38.000 -0.106 0.000 1.051 264 I HN 0.068 nan 8.210 nan 0.000 0.409 265 D N 0.655 121.223 120.400 0.281 0.000 2.092 265 D HA -0.185 4.456 4.640 0.002 0.000 0.193 265 D C 2.265 178.666 176.300 0.169 0.000 0.994 265 D CA 1.352 55.492 54.000 0.233 0.000 0.828 265 D CB -0.557 40.364 40.800 0.201 0.000 0.963 265 D HN 0.353 nan 8.370 nan 0.000 0.450 266 C N 0.160 119.536 119.300 0.127 0.000 2.403 266 C HA -0.157 4.305 4.460 0.002 0.000 0.279 266 C C 2.518 177.685 174.990 0.294 0.000 1.269 266 C CA 0.154 59.226 59.018 0.090 0.000 1.774 266 C CB -1.276 26.385 27.740 -0.132 0.000 1.993 266 C HN 0.250 nan 8.230 nan 0.000 0.496 267 F N 0.712 120.779 119.950 0.196 0.000 2.118 267 F HA 0.021 4.549 4.527 0.002 0.000 0.293 267 F C 2.165 177.954 175.800 -0.018 0.000 1.102 267 F CA 1.368 59.382 58.000 0.024 0.000 1.247 267 F CB -0.300 38.720 39.000 0.033 0.000 1.017 267 F HN 0.052 nan 8.300 nan 0.000 0.475 268 L N -0.198 121.194 121.223 0.282 0.000 2.079 268 L HA -0.278 4.063 4.340 0.002 0.000 0.210 268 L C 2.316 179.217 176.870 0.051 0.000 1.081 268 L CA 0.653 55.597 54.840 0.173 0.000 0.752 268 L CB -0.718 41.447 42.059 0.177 0.000 0.896 268 L HN 0.174 nan 8.230 nan 0.000 0.433 269 I N 0.183 120.773 120.570 0.034 0.000 2.179 269 I HA -0.278 3.894 4.170 0.002 0.000 0.242 269 I C 2.584 178.637 176.117 -0.107 0.000 1.088 269 I CA 1.464 62.753 61.300 -0.019 0.000 1.357 269 I CB -1.062 36.932 38.000 -0.010 0.000 1.051 269 I HN 0.222 nan 8.210 nan 0.000 0.409 270 K N 1.090 121.368 120.400 -0.203 0.000 2.063 270 K HA -0.151 4.170 4.320 0.002 0.000 0.208 270 K C 2.168 178.512 176.600 -0.426 0.000 1.048 270 K CA 1.587 57.605 56.287 -0.448 0.000 0.928 270 K CB -0.346 31.619 32.500 -0.892 0.000 0.713 270 K HN 0.160 nan 8.250 nan 0.000 0.442 271 M N 0.103 119.524 119.600 -0.299 0.000 2.073 271 M HA -0.216 4.265 4.480 0.002 0.000 0.258 271 M C 2.131 178.391 176.300 -0.065 0.000 1.070 271 M CA 2.096 57.333 55.300 -0.105 0.000 1.103 271 M CB -0.391 32.236 32.600 0.046 0.000 1.321 271 M HN 0.159 nan 8.290 nan 0.000 0.405 272 E N 0.585 120.755 120.200 -0.051 0.000 2.118 272 E HA -0.222 4.129 4.350 0.002 0.000 0.195 272 E C 1.764 178.333 176.600 -0.052 0.000 0.992 272 E CA 1.657 58.039 56.400 -0.031 0.000 0.804 272 E CB -0.142 29.547 29.700 -0.019 0.000 0.741 272 E HN 0.533 nan 8.360 nan 0.000 0.458 273 Q N -0.552 119.193 119.800 -0.092 0.000 2.369 273 Q HA -0.065 4.276 4.340 0.002 0.000 0.206 273 Q C 0.994 176.942 176.000 -0.087 0.000 0.963 273 Q CA 0.938 56.684 55.803 -0.095 0.000 0.894 273 Q CB 0.231 28.889 28.738 -0.133 0.000 0.965 273 Q HN 0.257 nan 8.270 nan 0.000 0.475 274 E N 0.138 120.285 120.200 -0.088 0.000 2.526 274 E HA 0.011 4.362 4.350 0.002 0.000 0.208 274 E C 1.054 177.649 176.600 -0.008 0.000 0.997 274 E CA -0.055 56.317 56.400 -0.046 0.000 0.961 274 E CB 0.304 29.983 29.700 -0.034 0.000 1.030 274 E HN 0.220 nan 8.360 nan 0.000 0.483 275 K N 1.412 121.806 120.400 -0.010 0.000 2.242 275 K HA -0.214 4.107 4.320 0.002 0.000 0.206 275 K C 1.047 177.652 176.600 0.010 0.000 1.045 275 K CA 1.603 57.894 56.287 0.007 0.000 0.930 275 K CB 0.210 32.713 32.500 0.004 0.000 0.726 275 K HN -0.005 nan 8.250 nan 0.000 0.462 276 D N 0.914 121.316 120.400 0.004 0.000 2.137 276 D HA -0.100 4.541 4.640 0.002 0.000 0.202 276 D C 0.190 176.496 176.300 0.011 0.000 0.970 276 D CA 0.650 54.653 54.000 0.006 0.000 0.837 276 D CB -0.284 40.517 40.800 0.000 0.000 0.981 276 D HN 0.408 nan 8.370 nan 0.000 0.475 277 N N 2.333 121.041 118.700 0.013 0.000 2.402 277 N HA -0.029 4.712 4.740 0.002 0.000 0.252 277 N C 0.612 176.137 175.510 0.025 0.000 1.118 277 N CA -0.011 53.050 53.050 0.018 0.000 0.945 277 N CB 1.842 40.341 38.487 0.020 0.000 1.147 277 N HN -0.140 nan 8.380 nan 0.000 0.495 278 Q N 1.367 121.180 119.800 0.022 0.000 2.541 278 Q HA -0.007 4.334 4.340 0.002 0.000 0.215 278 Q C 0.102 176.119 176.000 0.027 0.000 0.977 278 Q CA 1.160 56.978 55.803 0.025 0.000 0.934 278 Q CB 0.113 28.863 28.738 0.021 0.000 0.988 278 Q HN 0.377 nan 8.270 nan 0.000 0.521 279 K N -0.170 120.246 120.400 0.027 0.000 2.681 279 K HA 0.199 4.521 4.320 0.002 0.000 0.211 279 K C -0.603 176.016 176.600 0.030 0.000 1.075 279 K CA -0.092 56.210 56.287 0.025 0.000 1.141 279 K CB 0.202 32.715 32.500 0.021 0.000 0.896 279 K HN 0.011 nan 8.250 nan 0.000 0.470 280 S N 1.070 116.796 115.700 0.043 0.000 2.523 280 S HA 0.106 4.577 4.470 0.002 0.000 0.275 280 S C 1.043 175.666 174.600 0.039 0.000 1.281 280 S CA -0.307 57.933 58.200 0.067 0.000 1.050 280 S CB 0.757 64.016 63.200 0.099 0.000 0.937 280 S HN 0.150 nan 8.310 nan 0.000 0.492 281 E N 3.437 123.621 120.200 -0.027 0.000 2.418 281 E HA -0.013 4.339 4.350 0.002 0.000 0.197 281 E C -0.469 175.982 176.600 -0.249 0.000 1.026 281 E CA 0.498 56.804 56.400 -0.156 0.000 0.862 281 E CB -0.047 29.497 29.700 -0.260 0.000 0.799 281 E HN 0.674 nan 8.360 nan 0.000 0.518 282 F N 2.767 122.688 119.950 -0.049 0.000 2.515 282 F HA 0.114 4.643 4.527 0.002 0.000 0.353 282 F C 0.475 176.312 175.800 0.061 0.000 1.213 282 F CA -0.590 57.351 58.000 -0.098 0.000 1.194 282 F CB -0.231 38.522 39.000 -0.411 0.000 1.488 282 F HN -0.080 nan 8.300 nan 0.000 0.619 283 N N 0.413 119.281 118.700 0.280 0.000 2.357 283 N HA 0.382 5.123 4.740 0.002 0.000 0.284 283 N C 0.559 176.195 175.510 0.210 0.000 1.236 283 N CA -0.862 52.314 53.050 0.211 0.000 0.774 283 N CB 1.036 39.589 38.487 0.110 0.000 1.534 283 N HN -0.008 nan 8.380 nan 0.000 0.478 284 I N -0.315 120.340 120.570 0.143 0.000 2.181 284 I HA -0.286 3.885 4.170 0.002 0.000 0.247 284 I C 1.904 178.030 176.117 0.015 0.000 1.081 284 I CA 1.722 63.066 61.300 0.075 0.000 1.340 284 I CB -1.133 36.905 38.000 0.063 0.000 1.036 284 I HN 0.740 nan 8.210 nan 0.000 0.417 285 E N 1.189 121.407 120.200 0.030 0.000 2.058 285 E HA -0.186 4.165 4.350 0.002 0.000 0.194 285 E C 1.958 178.549 176.600 -0.016 0.000 0.997 285 E CA 1.267 57.674 56.400 0.012 0.000 0.801 285 E CB -0.198 29.516 29.700 0.023 0.000 0.746 285 E HN 0.419 nan 8.360 nan 0.000 0.450 286 N N -0.134 118.560 118.700 -0.010 0.000 2.396 286 N HA -0.114 4.627 4.740 0.002 0.000 0.180 286 N C 1.629 177.005 175.510 -0.222 0.000 1.028 286 N CA 0.439 53.468 53.050 -0.036 0.000 0.893 286 N CB -0.090 38.420 38.487 0.038 0.000 0.967 286 N HN 0.155 nan 8.380 nan 0.000 0.440 287 L N 0.977 121.941 121.223 -0.431 0.000 1.993 287 L HA -0.028 4.313 4.340 0.002 0.000 0.206 287 L C 2.043 178.735 176.870 -0.297 0.000 1.074 287 L CA 1.435 55.791 54.840 -0.806 0.000 0.746 287 L CB -0.966 40.643 42.059 -0.750 0.000 0.896 287 L HN -0.161 nan 8.230 nan 0.000 0.435 288 V N 0.770 120.606 119.914 -0.131 0.000 2.380 288 V HA -0.256 3.865 4.120 0.002 0.000 0.251 288 V C 2.617 178.717 176.094 0.010 0.000 1.063 288 V CA 1.812 64.105 62.300 -0.012 0.000 1.055 288 V CB -1.822 30.014 31.823 0.022 0.000 0.657 288 V HN 0.677 nan 8.190 nan 0.000 0.455 289 G N -0.570 108.217 108.800 -0.021 0.000 2.404 289 G HA2 -0.212 3.749 3.960 0.002 0.000 0.215 289 G HA3 -0.212 3.749 3.960 0.002 0.000 0.215 289 G C 1.695 176.596 174.900 0.002 0.000 1.174 289 G CA 1.392 46.497 45.100 0.008 0.000 0.780 289 G HN 0.464 nan 8.290 nan 0.000 0.537 290 T N 1.006 115.535 114.554 -0.041 0.000 2.746 290 T HA -0.111 4.241 4.350 0.002 0.000 0.267 290 T C 2.561 177.191 174.700 -0.115 0.000 1.039 290 T CA 1.219 63.297 62.100 -0.035 0.000 1.142 290 T CB -0.321 68.573 68.868 0.043 0.000 0.866 290 T HN 0.041 nan 8.240 nan 0.000 0.444 291 V N 1.965 121.813 119.914 -0.111 0.000 2.252 291 V HA -0.257 3.864 4.120 0.002 0.000 0.249 291 V C 2.930 179.056 176.094 0.052 0.000 1.056 291 V CA 1.943 64.178 62.300 -0.108 0.000 1.022 291 V CB -1.361 30.491 31.823 0.048 0.000 0.641 291 V HN 0.557 nan 8.190 nan 0.000 0.445 292 A N -0.166 122.753 122.820 0.166 0.000 1.917 292 A HA -0.325 3.996 4.320 0.002 0.000 0.219 292 A C 1.974 179.603 177.584 0.076 0.000 1.182 292 A CA 2.339 54.510 52.037 0.223 0.000 0.633 292 A CB -0.829 18.293 19.000 0.204 0.000 0.819 292 A HN 0.570 nan 8.150 nan 0.000 0.448 293 D N -0.007 120.404 120.400 0.019 0.000 2.133 293 D HA -0.146 4.495 4.640 0.002 0.000 0.195 293 D C 1.955 178.210 176.300 -0.075 0.000 0.997 293 D CA 1.115 55.108 54.000 -0.011 0.000 0.840 293 D CB -0.324 40.477 40.800 0.001 0.000 0.947 293 D HN 0.484 nan 8.370 nan 0.000 0.452 294 L N -0.590 120.533 121.223 -0.167 0.000 1.994 294 L HA -0.164 4.177 4.340 0.002 0.000 0.208 294 L C 2.385 179.075 176.870 -0.301 0.000 1.071 294 L CA 0.991 55.660 54.840 -0.285 0.000 0.745 294 L CB -0.677 41.086 42.059 -0.492 0.000 0.892 294 L HN 0.011 nan 8.230 nan 0.000 0.431 295 F N 0.123 119.894 119.950 -0.299 0.000 2.011 295 F HA -0.273 4.255 4.527 0.002 0.000 0.296 295 F C 2.565 178.102 175.800 -0.439 0.000 1.144 295 F CA 1.843 59.573 58.000 -0.450 0.000 1.185 295 F CB -0.938 37.533 39.000 -0.882 0.000 0.961 295 F HN -0.239 nan 8.300 nan 0.000 0.485 296 V N -0.121 119.651 119.914 -0.236 0.000 2.380 296 V HA -0.352 3.769 4.120 0.002 0.000 0.251 296 V C 2.282 178.367 176.094 -0.015 0.000 1.063 296 V CA 1.969 64.200 62.300 -0.114 0.000 1.055 296 V CB -1.440 30.375 31.823 -0.015 0.000 0.657 296 V HN 0.446 nan 8.190 nan 0.000 0.455 297 A N -0.446 122.359 122.820 -0.025 0.000 2.178 297 A HA 0.318 4.639 4.320 0.002 0.000 0.211 297 A C 2.116 179.694 177.584 -0.009 0.000 1.157 297 A CA 1.060 53.104 52.037 0.012 0.000 0.780 297 A CB -0.263 18.750 19.000 0.021 0.000 0.828 297 A HN 0.541 nan 8.150 nan 0.000 0.476 298 G N -2.087 106.675 108.800 -0.064 0.000 2.944 298 G HA2 0.213 4.174 3.960 0.002 0.000 0.220 298 G HA3 0.213 4.174 3.960 0.002 0.000 0.220 298 G C 1.175 176.045 174.900 -0.050 0.000 1.100 298 G CA 1.064 46.127 45.100 -0.062 0.000 0.780 298 G HN 0.331 nan 8.290 nan 0.000 0.539 299 T N 0.667 115.179 114.554 -0.070 0.000 2.967 299 T HA 0.045 4.396 4.350 0.002 0.000 0.238 299 T C 2.065 176.695 174.700 -0.118 0.000 1.024 299 T CA 0.951 63.016 62.100 -0.058 0.000 1.234 299 T CB -0.050 68.796 68.868 -0.036 0.000 0.931 299 T HN 0.080 nan 8.240 nan 0.000 0.417 300 E N 1.116 121.173 120.200 -0.239 0.000 2.160 300 E HA -0.123 4.228 4.350 0.002 0.000 0.195 300 E C 2.411 178.836 176.600 -0.292 0.000 0.991 300 E CA 1.688 57.816 56.400 -0.454 0.000 0.810 300 E CB -0.583 28.441 29.700 -1.127 0.000 0.742 300 E HN 0.697 nan 8.360 nan 0.000 0.466 301 T N -2.623 111.843 114.554 -0.147 0.000 2.639 301 T HA -0.192 4.159 4.350 0.002 0.000 0.261 301 T C 2.163 176.860 174.700 -0.004 0.000 1.053 301 T CA 2.136 64.211 62.100 -0.041 0.000 1.158 301 T CB -1.221 67.655 68.868 0.014 0.000 0.863 301 T HN 0.255 nan 8.240 nan 0.000 0.413 302 T N 0.824 115.394 114.554 0.027 0.000 2.821 302 T HA -0.131 4.220 4.350 0.002 0.000 0.267 302 T C 2.308 177.047 174.700 0.065 0.000 1.046 302 T CA 2.015 64.161 62.100 0.077 0.000 1.139 302 T CB -0.913 68.031 68.868 0.127 0.000 0.871 302 T HN 0.468 nan 8.240 nan 0.000 0.454 303 S N 0.113 115.817 115.700 0.008 0.000 2.370 303 S HA -0.140 4.332 4.470 0.002 0.000 0.226 303 S C 2.206 176.799 174.600 -0.012 0.000 1.033 303 S CA 2.259 60.442 58.200 -0.030 0.000 1.011 303 S CB -1.157 61.987 63.200 -0.095 0.000 0.852 303 S HN 0.704 nan 8.310 nan 0.000 0.457 304 T N 1.035 115.579 114.554 -0.016 0.000 2.857 304 T HA -0.025 4.326 4.350 0.002 0.000 0.266 304 T C 1.865 176.641 174.700 0.127 0.000 1.048 304 T CA 1.736 63.856 62.100 0.034 0.000 1.139 304 T CB -0.690 68.192 68.868 0.023 0.000 0.874 304 T HN 0.525 nan 8.240 nan 0.000 0.455 305 T N 2.109 116.731 114.554 0.113 0.000 2.904 305 T HA 0.153 4.504 4.350 0.002 0.000 0.267 305 T C 1.940 176.740 174.700 0.166 0.000 1.059 305 T CA 0.524 62.711 62.100 0.144 0.000 1.137 305 T CB -0.274 68.643 68.868 0.082 0.000 0.879 305 T HN 0.202 nan 8.240 nan 0.000 0.467 306 L N 0.507 121.814 121.223 0.140 0.000 2.005 306 L HA -0.055 4.286 4.340 0.002 0.000 0.207 306 L C 2.895 179.862 176.870 0.160 0.000 1.072 306 L CA 1.376 56.301 54.840 0.143 0.000 0.744 306 L CB -0.298 41.819 42.059 0.097 0.000 0.895 306 L HN 0.133 nan 8.230 nan 0.000 0.433 307 R N -1.136 119.454 120.500 0.150 0.000 2.091 307 R HA -0.248 4.094 4.340 0.002 0.000 0.238 307 R C 2.326 178.799 176.300 0.288 0.000 1.136 307 R CA 1.729 57.951 56.100 0.204 0.000 0.959 307 R CB -0.435 29.936 30.300 0.119 0.000 0.856 307 R HN 0.367 nan 8.270 nan 0.000 0.437 308 Y N -0.323 120.052 120.300 0.125 0.000 2.352 308 Y HA -0.099 4.452 4.550 0.002 0.000 0.292 308 Y C 2.144 178.049 175.900 0.009 0.000 1.136 308 Y CA 0.719 58.867 58.100 0.079 0.000 1.227 308 Y CB -0.000 38.514 38.460 0.091 0.000 0.991 308 Y HN 0.288 nan 8.280 nan 0.000 0.545 309 G N 0.059 108.996 108.800 0.228 0.000 2.404 309 G HA2 -0.229 3.732 3.960 0.002 0.000 0.215 309 G HA3 -0.229 3.732 3.960 0.002 0.000 0.215 309 G C 1.518 176.455 174.900 0.062 0.000 1.174 309 G CA 0.836 46.004 45.100 0.113 0.000 0.780 309 G HN 0.336 nan 8.290 nan 0.000 0.537 310 L N -0.027 121.263 121.223 0.112 0.000 2.131 310 L HA -0.047 4.295 4.340 0.002 0.000 0.210 310 L C 2.722 179.551 176.870 -0.069 0.000 1.092 310 L CA 0.670 55.565 54.840 0.091 0.000 0.759 310 L CB -0.436 41.754 42.059 0.217 0.000 0.903 310 L HN 0.277 nan 8.230 nan 0.000 0.435 311 L N 0.002 121.093 121.223 -0.219 0.000 2.046 311 L HA -0.180 4.161 4.340 0.002 0.000 0.208 311 L C 2.266 178.940 176.870 -0.327 0.000 1.077 311 L CA 1.713 56.193 54.840 -0.599 0.000 0.747 311 L CB -0.368 41.170 42.059 -0.868 0.000 0.896 311 L HN 0.090 nan 8.230 nan 0.000 0.432 312 L N -1.109 119.973 121.223 -0.235 0.000 2.217 312 L HA -0.148 4.193 4.340 0.002 0.000 0.211 312 L C 2.364 179.095 176.870 -0.232 0.000 1.107 312 L CA 0.849 55.472 54.840 -0.361 0.000 0.783 312 L CB -0.391 41.205 42.059 -0.772 0.000 0.919 312 L HN 0.320 nan 8.230 nan 0.000 0.442 313 L N -0.945 120.200 121.223 -0.131 0.000 2.240 313 L HA -0.138 4.203 4.340 0.002 0.000 0.211 313 L C 2.358 179.215 176.870 -0.023 0.000 1.106 313 L CA 0.522 55.357 54.840 -0.009 0.000 0.793 313 L CB -0.244 41.841 42.059 0.042 0.000 0.927 313 L HN 0.280 nan 8.230 nan 0.000 0.446 314 L N 0.476 121.640 121.223 -0.099 0.000 2.156 314 L HA -0.189 4.152 4.340 0.002 0.000 0.208 314 L C 2.441 179.225 176.870 -0.144 0.000 1.095 314 L CA 1.432 56.196 54.840 -0.125 0.000 0.770 314 L CB -0.042 41.902 42.059 -0.192 0.000 0.914 314 L HN 0.247 nan 8.230 nan 0.000 0.439 315 K N -1.092 119.191 120.400 -0.194 0.000 2.314 315 K HA -0.023 4.298 4.320 0.002 0.000 0.198 315 K C 0.384 176.711 176.600 -0.456 0.000 1.045 315 K CA 0.725 56.826 56.287 -0.311 0.000 0.988 315 K CB 0.130 32.413 32.500 -0.363 0.000 0.783 315 K HN 0.313 nan 8.250 nan 0.000 0.484 316 H N 0.385 119.408 119.070 -0.078 0.000 2.439 316 H HA 0.213 4.770 4.556 0.002 0.000 0.239 316 H C -2.238 173.112 175.328 0.037 0.000 1.432 316 H CA -1.991 54.060 56.048 0.005 0.000 1.373 316 H CB 1.558 31.359 29.762 0.065 0.000 1.463 316 H HN 0.101 nan 8.280 nan 0.000 0.530 317 P HA -0.182 nan 4.420 nan 0.000 0.218 317 P C 1.809 179.167 177.300 0.097 0.000 1.149 317 P CA 0.975 64.115 63.100 0.067 0.000 0.817 317 P CB 0.462 32.176 31.700 0.025 0.000 0.785 318 E N 0.006 120.274 120.200 0.113 0.000 2.153 318 E HA -0.106 4.245 4.350 0.002 0.000 0.194 318 E C 1.800 178.485 176.600 0.141 0.000 0.988 318 E CA 1.325 57.787 56.400 0.103 0.000 0.811 318 E CB -1.366 28.393 29.700 0.098 0.000 0.746 318 E HN 0.099 nan 8.360 nan 0.000 0.466 319 V N 1.725 121.776 119.914 0.228 0.000 2.379 319 V HA -0.165 3.957 4.120 0.002 0.000 0.245 319 V C 2.433 178.710 176.094 0.307 0.000 1.044 319 V CA 2.103 64.600 62.300 0.328 0.000 1.036 319 V CB -0.713 31.335 31.823 0.375 0.000 0.664 319 V HN 0.334 nan 8.190 nan 0.000 0.453 320 T N 0.421 115.106 114.554 0.219 0.000 2.867 320 T HA -0.104 4.247 4.350 0.002 0.000 0.268 320 T C 1.993 176.776 174.700 0.139 0.000 1.057 320 T CA 1.420 63.624 62.100 0.174 0.000 1.136 320 T CB -0.302 68.644 68.868 0.130 0.000 0.874 320 T HN 0.541 nan 8.240 nan 0.000 0.466 321 A N 1.496 124.380 122.820 0.105 0.000 1.897 321 A HA -0.015 4.306 4.320 0.002 0.000 0.215 321 A C 2.223 179.835 177.584 0.047 0.000 1.181 321 A CA 1.608 53.685 52.037 0.066 0.000 0.620 321 A CB -0.437 18.587 19.000 0.040 0.000 0.821 321 A HN 0.438 nan 8.150 nan 0.000 0.443 322 K N -0.306 120.108 120.400 0.022 0.000 2.057 322 K HA -0.078 4.243 4.320 0.002 0.000 0.207 322 K C 1.793 178.422 176.600 0.047 0.000 1.049 322 K CA 1.479 57.703 56.287 -0.105 0.000 0.931 322 K CB -0.224 32.008 32.500 -0.447 0.000 0.714 322 K HN 0.222 nan 8.250 nan 0.000 0.440 323 V N 1.321 121.372 119.914 0.228 0.000 2.295 323 V HA -0.260 3.861 4.120 0.002 0.000 0.246 323 V C 2.233 178.421 176.094 0.157 0.000 1.049 323 V CA 1.814 64.276 62.300 0.271 0.000 1.024 323 V CB -0.476 31.494 31.823 0.246 0.000 0.648 323 V HN 0.420 nan 8.190 nan 0.000 0.447 324 Q N -0.574 119.298 119.800 0.120 0.000 2.234 324 Q HA -0.266 4.075 4.340 0.002 0.000 0.206 324 Q C 2.282 178.332 176.000 0.083 0.000 0.980 324 Q CA 1.714 57.572 55.803 0.091 0.000 0.869 324 Q CB -0.129 28.657 28.738 0.081 0.000 0.912 324 Q HN 0.724 nan 8.270 nan 0.000 0.436 325 E N 0.655 120.900 120.200 0.074 0.000 2.208 325 E HA -0.178 4.173 4.350 0.002 0.000 0.193 325 E C 1.394 178.061 176.600 0.111 0.000 0.988 325 E CA 0.659 57.097 56.400 0.063 0.000 0.828 325 E CB 0.245 29.953 29.700 0.013 0.000 0.763 325 E HN 0.361 nan 8.360 nan 0.000 0.478 326 E N 0.107 120.390 120.200 0.137 0.000 2.170 326 E HA -0.082 4.269 4.350 0.002 0.000 0.191 326 E C 2.128 178.832 176.600 0.173 0.000 0.981 326 E CA 0.469 56.987 56.400 0.196 0.000 0.830 326 E CB 0.123 29.958 29.700 0.225 0.000 0.775 326 E HN 0.346 nan 8.360 nan 0.000 0.470 327 I N 1.363 122.009 120.570 0.125 0.000 2.179 327 I HA -0.261 3.911 4.170 0.002 0.000 0.242 327 I C 2.305 178.471 176.117 0.082 0.000 1.088 327 I CA 1.215 62.568 61.300 0.088 0.000 1.357 327 I CB -0.136 37.900 38.000 0.059 0.000 1.051 327 I HN 0.043 nan 8.210 nan 0.000 0.409 328 D N 0.135 120.590 120.400 0.091 0.000 2.104 328 D HA -0.301 4.340 4.640 0.002 0.000 0.194 328 D C 2.134 178.500 176.300 0.109 0.000 0.994 328 D CA 1.752 55.804 54.000 0.086 0.000 0.830 328 D CB -0.061 40.789 40.800 0.083 0.000 0.959 328 D HN 0.384 nan 8.370 nan 0.000 0.452 329 H N -0.843 118.253 119.070 0.043 0.000 2.326 329 H HA 0.012 4.569 4.556 0.002 0.000 0.301 329 H C 1.851 177.200 175.328 0.034 0.000 1.081 329 H CA 2.003 58.074 56.048 0.037 0.000 1.334 329 H CB -0.241 29.544 29.762 0.039 0.000 1.385 329 H HN 0.098 nan 8.280 nan 0.000 0.504 330 V N -0.352 119.444 119.914 -0.197 0.000 2.575 330 V HA 0.004 4.126 4.120 0.002 0.000 0.242 330 V C 2.338 178.372 176.094 -0.100 0.000 1.045 330 V CA 1.388 63.539 62.300 -0.248 0.000 1.065 330 V CB -0.042 31.745 31.823 -0.061 0.000 0.717 330 V HN 0.354 nan 8.190 nan 0.000 0.467 331 I N -0.768 119.798 120.570 -0.008 0.000 2.628 331 I HA 0.437 4.608 4.170 0.002 0.000 0.255 331 I C 1.373 177.507 176.117 0.028 0.000 1.119 331 I CA 1.068 62.382 61.300 0.023 0.000 1.448 331 I CB -0.082 37.952 38.000 0.056 0.000 1.133 331 I HN 0.461 nan 8.210 nan 0.000 0.438 332 G N 1.943 110.765 108.800 0.037 0.000 2.512 332 G HA2 -0.200 3.762 3.960 0.002 0.000 0.210 332 G HA3 -0.200 3.762 3.960 0.002 0.000 0.210 332 G C 0.322 175.257 174.900 0.058 0.000 1.295 332 G CA 0.018 45.155 45.100 0.063 0.000 0.934 332 G HN 0.368 nan 8.290 nan 0.000 0.554 333 R N -1.035 119.509 120.500 0.073 0.000 2.531 333 R HA 0.387 4.728 4.340 0.002 0.000 0.316 333 R C 1.353 177.565 176.300 -0.146 0.000 0.955 333 R CA 0.653 56.726 56.100 -0.045 0.000 1.120 333 R CB 0.380 30.616 30.300 -0.106 0.000 1.361 333 R HN 0.563 nan 8.270 nan 0.000 0.534 334 H N 1.729 120.803 119.070 0.006 0.000 2.422 334 H HA 0.163 4.720 4.556 0.002 0.000 0.303 334 H C 0.496 175.832 175.328 0.013 0.000 1.033 334 H CA 0.571 56.624 56.048 0.007 0.000 1.335 334 H CB 0.298 30.062 29.762 0.004 0.000 1.458 334 H HN 0.100 nan 8.280 nan 0.000 0.556 335 R N 0.938 121.523 120.500 0.142 0.000 2.457 335 R HA 0.430 4.771 4.340 0.002 0.000 0.284 335 R C -0.538 175.802 176.300 0.066 0.000 1.024 335 R CA -0.498 55.652 56.100 0.085 0.000 1.025 335 R CB 1.033 31.371 30.300 0.064 0.000 1.063 335 R HN -0.095 nan 8.270 nan 0.000 0.493 336 S N 4.267 120.004 115.700 0.061 0.000 2.549 336 S HA 0.160 4.631 4.470 0.002 0.000 0.286 336 S C -1.868 172.771 174.600 0.066 0.000 1.314 336 S CA -0.830 57.409 58.200 0.065 0.000 1.062 336 S CB 0.458 63.695 63.200 0.062 0.000 0.865 336 S HN 0.619 nan 8.310 nan 0.000 0.498 337 P HA 0.328 nan 4.420 nan 0.000 0.274 337 P C -0.412 176.956 177.300 0.114 0.000 1.260 337 P CA -0.479 62.679 63.100 0.096 0.000 0.793 337 P CB 0.258 32.004 31.700 0.076 0.000 1.048 338 C N -1.096 118.301 119.300 0.162 0.000 3.288 338 C HA 0.427 4.888 4.460 0.002 0.000 0.318 338 C C 1.731 176.809 174.990 0.146 0.000 1.356 338 C CA -0.821 58.272 59.018 0.125 0.000 1.359 338 C CB 0.400 28.184 27.740 0.074 0.000 1.688 338 C HN 0.409 nan 8.230 nan 0.000 0.467 339 M N 1.081 120.705 119.600 0.041 0.000 2.195 339 M HA -0.159 4.323 4.480 0.002 0.000 0.260 339 M C 2.107 178.324 176.300 -0.137 0.000 1.066 339 M CA 1.789 57.027 55.300 -0.104 0.000 1.089 339 M CB -1.538 30.984 32.600 -0.130 0.000 1.377 339 M HN 1.006 nan 8.290 nan 0.000 0.411 340 Q N 0.270 120.053 119.800 -0.028 0.000 2.226 340 Q HA -0.183 4.159 4.340 0.002 0.000 0.204 340 Q C 1.012 177.046 176.000 0.056 0.000 0.975 340 Q CA 1.204 57.006 55.803 -0.003 0.000 0.866 340 Q CB 0.095 28.867 28.738 0.056 0.000 0.915 340 Q HN 0.465 nan 8.270 nan 0.000 0.440 341 D N -0.043 120.430 120.400 0.122 0.000 2.264 341 D HA -0.158 4.483 4.640 0.002 0.000 0.208 341 D C 1.676 178.089 176.300 0.188 0.000 0.966 341 D CA 0.545 54.693 54.000 0.248 0.000 0.864 341 D CB -0.179 40.802 40.800 0.303 0.000 0.933 341 D HN 0.315 nan 8.370 nan 0.000 0.499 342 R N 1.353 121.774 120.500 -0.132 0.000 2.081 342 R HA -0.138 4.203 4.340 0.002 0.000 0.235 342 R C 2.087 178.277 176.300 -0.184 0.000 1.131 342 R CA 1.730 57.629 56.100 -0.334 0.000 0.960 342 R CB -0.124 29.640 30.300 -0.893 0.000 0.856 342 R HN 0.149 nan 8.270 nan 0.000 0.436 343 S N -0.663 114.874 115.700 -0.273 0.000 2.469 343 S HA -0.144 4.328 4.470 0.002 0.000 0.238 343 S C 1.058 175.446 174.600 -0.352 0.000 0.998 343 S CA 1.327 59.319 58.200 -0.347 0.000 0.957 343 S CB -0.420 62.510 63.200 -0.451 0.000 0.764 343 S HN 0.609 nan 8.310 nan 0.000 0.514 344 H N -0.137 118.953 119.070 0.032 0.000 2.586 344 H HA 0.462 5.019 4.556 0.002 0.000 0.273 344 H C 0.211 175.619 175.328 0.133 0.000 0.997 344 H CA 0.106 56.199 56.048 0.076 0.000 1.177 344 H CB 0.144 29.940 29.762 0.058 0.000 1.471 344 H HN 0.368 nan 8.280 nan 0.000 0.538 345 M N 2.063 121.795 119.600 0.221 0.000 3.003 345 M HA 0.182 4.663 4.480 0.002 0.000 0.221 345 M C -1.904 174.549 176.300 0.254 0.000 1.126 345 M CA -1.503 53.961 55.300 0.273 0.000 0.778 345 M CB 1.552 34.363 32.600 0.352 0.000 1.380 345 M HN -0.010 nan 8.290 nan 0.000 0.508 346 P HA -0.233 nan 4.420 nan 0.000 0.218 346 P C 1.087 178.565 177.300 0.298 0.000 1.148 346 P CA 1.594 64.854 63.100 0.267 0.000 0.822 346 P CB 0.115 31.959 31.700 0.240 0.000 0.784 347 Y N 1.571 121.979 120.300 0.180 0.000 2.133 347 Y HA -0.143 4.408 4.550 0.002 0.000 0.287 347 Y C 2.506 178.512 175.900 0.178 0.000 1.134 347 Y CA 2.335 60.523 58.100 0.147 0.000 1.133 347 Y CB -1.154 37.371 38.460 0.107 0.000 0.987 347 Y HN -0.109 nan 8.280 nan 0.000 0.502 348 T N -0.006 114.684 114.554 0.226 0.000 2.720 348 T HA -0.214 4.137 4.350 0.002 0.000 0.268 348 T C 1.477 176.295 174.700 0.197 0.000 1.037 348 T CA 1.693 63.894 62.100 0.169 0.000 1.144 348 T CB -0.468 68.532 68.868 0.220 0.000 0.864 348 T HN 0.346 nan 8.240 nan 0.000 0.444 349 D N 1.077 121.655 120.400 0.296 0.000 2.117 349 D HA -0.014 4.627 4.640 0.002 0.000 0.197 349 D C 2.235 178.755 176.300 0.367 0.000 0.987 349 D CA 1.191 55.385 54.000 0.323 0.000 0.829 349 D CB -0.373 40.520 40.800 0.154 0.000 0.961 349 D HN 0.373 nan 8.370 nan 0.000 0.460 350 A N -0.268 122.704 122.820 0.253 0.000 2.015 350 A HA -0.073 4.248 4.320 0.002 0.000 0.219 350 A C 2.448 179.996 177.584 -0.059 0.000 1.163 350 A CA 1.075 53.162 52.037 0.083 0.000 0.646 350 A CB -0.386 18.579 19.000 -0.059 0.000 0.806 350 A HN 0.211 nan 8.150 nan 0.000 0.448 351 V N -0.964 118.877 119.914 -0.122 0.000 2.488 351 V HA -0.141 3.980 4.120 0.002 0.000 0.246 351 V C 2.502 178.624 176.094 0.047 0.000 1.046 351 V CA 1.612 63.853 62.300 -0.098 0.000 1.053 351 V CB -0.202 31.562 31.823 -0.098 0.000 0.679 351 V HN 0.354 nan 8.190 nan 0.000 0.458 352 V N -0.396 119.563 119.914 0.075 0.000 2.427 352 V HA -0.253 3.868 4.120 0.002 0.000 0.248 352 V C 2.285 178.349 176.094 -0.050 0.000 1.051 352 V CA 2.068 64.407 62.300 0.065 0.000 1.048 352 V CB -0.737 31.153 31.823 0.111 0.000 0.666 352 V HN 0.629 nan 8.190 nan 0.000 0.456 353 H N -0.408 118.533 119.070 -0.214 0.000 2.423 353 H HA -0.120 4.437 4.556 0.002 0.000 0.297 353 H C 2.240 177.269 175.328 -0.498 0.000 1.075 353 H CA 1.650 57.315 56.048 -0.637 0.000 1.342 353 H CB 0.125 28.991 29.762 -1.493 0.000 1.395 353 H HN 0.408 nan 8.280 nan 0.000 0.530 354 E N 0.258 120.391 120.200 -0.112 0.000 2.371 354 E HA 0.003 4.354 4.350 0.002 0.000 0.194 354 E C 1.699 178.444 176.600 0.242 0.000 1.012 354 E CA 0.285 56.779 56.400 0.158 0.000 0.860 354 E CB -0.143 29.532 29.700 -0.042 0.000 0.811 354 E HN 0.478 nan 8.360 nan 0.000 0.502 355 I N 0.334 121.044 120.570 0.234 0.000 2.333 355 I HA -0.213 3.958 4.170 0.002 0.000 0.246 355 I C 2.192 178.381 176.117 0.120 0.000 1.106 355 I CA 0.897 62.349 61.300 0.252 0.000 1.411 355 I CB -0.099 38.006 38.000 0.175 0.000 1.082 355 I HN 0.184 nan 8.210 nan 0.000 0.420 356 Q N 0.087 119.944 119.800 0.095 0.000 2.123 356 Q HA -0.183 4.158 4.340 0.002 0.000 0.199 356 Q C 2.282 178.285 176.000 0.004 0.000 0.966 356 Q CA 0.979 56.795 55.803 0.023 0.000 0.845 356 Q CB -0.126 28.626 28.738 0.023 0.000 0.907 356 Q HN 0.418 nan 8.270 nan 0.000 0.439 357 R N -0.002 120.566 120.500 0.113 0.000 2.062 357 R HA -0.181 4.160 4.340 0.002 0.000 0.231 357 R C 2.116 178.357 176.300 -0.098 0.000 1.136 357 R CA 1.268 57.371 56.100 0.005 0.000 0.948 357 R CB -0.311 30.028 30.300 0.066 0.000 0.845 357 R HN 0.227 nan 8.270 nan 0.000 0.430 358 Y N 1.438 121.677 120.300 -0.102 0.000 2.114 358 Y HA -0.255 4.297 4.550 0.002 0.000 0.284 358 Y C 2.708 178.495 175.900 -0.188 0.000 1.143 358 Y CA 2.310 60.352 58.100 -0.098 0.000 1.135 358 Y CB -0.366 38.136 38.460 0.071 0.000 0.980 358 Y HN 0.270 nan 8.280 nan 0.000 0.499 359 S N -0.301 115.270 115.700 -0.215 0.000 2.419 359 S HA -0.228 4.243 4.470 0.002 0.000 0.235 359 S C 1.019 175.517 174.600 -0.171 0.000 1.019 359 S CA 1.108 58.970 58.200 -0.562 0.000 0.982 359 S CB -0.728 62.179 63.200 -0.489 0.000 0.789 359 S HN 0.638 nan 8.310 nan 0.000 0.490 360 D N -0.003 120.340 120.400 -0.094 0.000 2.740 360 D HA -0.173 4.468 4.640 0.002 0.000 0.231 360 D C 0.353 176.662 176.300 0.015 0.000 1.194 360 D CA 0.674 54.667 54.000 -0.012 0.000 0.673 360 D CB -1.633 39.228 40.800 0.102 0.000 0.995 360 D HN 0.437 nan 8.370 nan 0.000 0.411 361 L N 0.352 121.574 121.223 -0.001 0.000 2.064 361 L HA -0.162 4.179 4.340 0.002 0.000 0.216 361 L C 0.911 177.809 176.870 0.046 0.000 1.077 361 L CA 1.727 56.592 54.840 0.041 0.000 0.766 361 L CB 0.189 42.245 42.059 -0.005 0.000 0.890 361 L HN 0.269 nan 8.230 nan 0.000 0.435 362 V N -0.394 119.526 119.914 0.010 0.000 2.383 362 V HA 0.233 4.354 4.120 0.002 0.000 0.264 362 V C -1.631 174.477 176.094 0.023 0.000 1.001 362 V CA -0.897 61.419 62.300 0.026 0.000 0.828 362 V CB 0.659 32.493 31.823 0.017 0.000 1.069 362 V HN 0.100 nan 8.190 nan 0.000 0.451 363 P HA -0.148 nan 4.420 nan 0.000 0.215 363 P C 1.628 178.971 177.300 0.073 0.000 1.157 363 P CA 1.908 65.039 63.100 0.051 0.000 0.868 363 P CB 0.088 31.814 31.700 0.043 0.000 0.788 364 T N -4.790 109.816 114.554 0.086 0.000 3.129 364 T HA 0.419 4.771 4.350 0.002 0.000 0.251 364 T C 1.003 175.737 174.700 0.057 0.000 1.117 364 T CA 0.168 62.342 62.100 0.123 0.000 1.034 364 T CB -1.111 67.862 68.868 0.174 0.000 0.968 364 T HN 0.363 nan 8.240 nan 0.000 0.526 365 G N 0.830 109.648 108.800 0.030 0.000 2.877 365 G HA2 -0.121 3.841 3.960 0.002 0.000 0.279 365 G HA3 -0.121 3.841 3.960 0.002 0.000 0.279 365 G C -0.569 174.338 174.900 0.013 0.000 1.431 365 G CA -0.514 44.586 45.100 -0.000 0.000 0.883 365 G HN 0.750 nan 8.290 nan 0.000 0.547 366 V N 2.942 122.869 119.914 0.021 0.000 2.481 366 V HA 0.540 4.661 4.120 0.002 0.000 0.286 366 V C -1.179 174.948 176.094 0.055 0.000 1.042 366 V CA -0.790 61.543 62.300 0.055 0.000 0.928 366 V CB 1.575 33.457 31.823 0.098 0.000 0.986 366 V HN 0.815 nan 8.190 nan 0.000 0.462 367 P HA 0.221 nan 4.420 nan 0.000 0.271 367 P C -0.621 176.789 177.300 0.182 0.000 1.216 367 P CA 0.160 63.277 63.100 0.029 0.000 0.776 367 P CB 0.640 32.320 31.700 -0.034 0.000 0.881 368 H N -0.006 119.022 119.070 -0.071 0.000 2.771 368 H HA 0.761 5.318 4.556 0.002 0.000 0.344 368 H C -0.549 174.710 175.328 -0.115 0.000 1.260 368 H CA -1.358 54.638 56.048 -0.088 0.000 1.276 368 H CB 2.135 31.873 29.762 -0.040 0.000 1.881 368 H HN 0.532 nan 8.280 nan 0.000 0.615 369 A N 1.020 123.832 122.820 -0.014 0.000 2.520 369 A HA 0.417 4.739 4.320 0.002 0.000 0.298 369 A C -0.671 176.818 177.584 -0.159 0.000 1.051 369 A CA -0.715 51.259 52.037 -0.105 0.000 0.690 369 A CB 1.024 19.954 19.000 -0.118 0.000 1.281 369 A HN 0.474 nan 8.150 nan 0.000 0.402 370 V N 1.092 120.869 119.914 -0.229 0.000 2.614 370 V HA 0.507 4.628 4.120 0.002 0.000 0.291 370 V C 1.279 177.263 176.094 -0.183 0.000 1.049 370 V CA 0.759 62.883 62.300 -0.293 0.000 1.038 370 V CB 0.582 32.152 31.823 -0.422 0.000 0.980 370 V HN 1.438 nan 8.190 nan 0.000 0.481 371 T N 1.050 115.516 114.554 -0.147 0.000 2.951 371 T HA 0.092 4.443 4.350 0.002 0.000 0.268 371 T C 0.758 175.415 174.700 -0.072 0.000 1.073 371 T CA 1.083 63.127 62.100 -0.093 0.000 1.134 371 T CB -0.513 68.322 68.868 -0.055 0.000 0.884 371 T HN 1.495 nan 8.240 nan 0.000 0.479 372 T N -1.743 112.761 114.554 -0.082 0.000 2.769 372 T HA 0.415 4.766 4.350 0.002 0.000 0.306 372 T C -1.802 172.859 174.700 -0.065 0.000 1.400 372 T CA -1.061 61.005 62.100 -0.056 0.000 1.007 372 T CB 1.125 69.977 68.868 -0.028 0.000 1.392 372 T HN -0.055 nan 8.240 nan 0.000 0.500 373 D N 1.803 122.179 120.400 -0.039 0.000 2.586 373 D HA 0.315 4.956 4.640 0.002 0.000 0.234 373 D C -0.229 176.059 176.300 -0.020 0.000 1.132 373 D CA 1.021 55.004 54.000 -0.028 0.000 0.860 373 D CB 0.426 41.222 40.800 -0.006 0.000 1.159 373 D HN 0.592 nan 8.370 nan 0.000 0.490 374 T N 2.967 117.509 114.554 -0.021 0.000 2.881 374 T HA 0.211 4.562 4.350 0.002 0.000 0.290 374 T C -0.034 174.729 174.700 0.104 0.000 1.000 374 T CA -0.859 61.252 62.100 0.017 0.000 0.978 374 T CB 2.000 70.818 68.868 -0.083 0.000 0.997 374 T HN 0.130 nan 8.240 nan 0.000 0.443 375 K N 3.385 123.868 120.400 0.138 0.000 2.253 375 K HA 0.331 4.652 4.320 0.002 0.000 0.277 375 K C -1.368 175.393 176.600 0.268 0.000 1.053 375 K CA -0.520 55.867 56.287 0.167 0.000 0.892 375 K CB 0.416 32.971 32.500 0.091 0.000 1.102 375 K HN 0.528 nan 8.250 nan 0.000 0.469 376 F N 7.241 127.320 119.950 0.216 0.000 2.332 376 F HA 0.191 4.719 4.527 0.002 0.000 0.368 376 F C 1.026 176.956 175.800 0.218 0.000 1.110 376 F CA -0.537 57.628 58.000 0.276 0.000 1.087 376 F CB 0.348 39.615 39.000 0.445 0.000 1.235 376 F HN 0.888 nan 8.300 nan 0.000 0.470 377 R N 2.720 122.932 120.500 -0.480 0.000 3.736 377 R HA -0.436 3.905 4.340 0.002 0.000 0.347 377 R C 0.425 176.579 176.300 -0.244 0.000 0.518 377 R CA 2.309 58.153 56.100 -0.428 0.000 1.088 377 R CB -1.593 28.329 30.300 -0.631 0.000 0.808 377 R HN 0.537 nan 8.270 nan 0.000 0.532 378 N N 0.231 118.739 118.700 -0.319 0.000 2.325 378 N HA 0.183 4.924 4.740 0.002 0.000 0.182 378 N C -0.460 174.784 175.510 -0.444 0.000 1.088 378 N CA 0.445 53.229 53.050 -0.443 0.000 0.879 378 N CB 0.411 38.503 38.487 -0.658 0.000 0.983 378 N HN 0.425 nan 8.380 nan 0.000 0.471 379 Y N -0.701 119.654 120.300 0.092 0.000 2.654 379 Y HA 0.568 5.119 4.550 0.002 0.000 0.327 379 Y C -0.538 175.436 175.900 0.123 0.000 1.122 379 Y CA -1.360 56.809 58.100 0.115 0.000 1.227 379 Y CB 0.750 39.300 38.460 0.149 0.000 1.370 379 Y HN -0.244 nan 8.280 nan 0.000 0.528 380 L N 1.676 123.069 121.223 0.283 0.000 2.349 380 L HA 0.618 4.959 4.340 0.002 0.000 0.278 380 L C -1.762 175.182 176.870 0.122 0.000 0.996 380 L CA -0.542 54.399 54.840 0.168 0.000 0.825 380 L CB 0.946 43.069 42.059 0.107 0.000 1.243 380 L HN 0.459 nan 8.230 nan 0.000 0.412 381 I N 8.124 128.746 120.570 0.086 0.000 2.354 381 I HA 0.428 4.600 4.170 0.002 0.000 0.286 381 I C -2.012 174.081 176.117 -0.041 0.000 1.007 381 I CA -2.024 59.277 61.300 0.001 0.000 1.167 381 I CB 1.284 39.262 38.000 -0.037 0.000 1.320 381 I HN 0.488 nan 8.210 nan 0.000 0.458 382 P HA -0.026 nan 4.420 nan 0.000 0.267 382 P C -0.370 176.885 177.300 -0.076 0.000 1.200 382 P CA -0.448 62.627 63.100 -0.043 0.000 0.772 382 P CB 0.678 32.361 31.700 -0.028 0.000 0.855 383 K N 1.697 122.056 120.400 -0.067 0.000 2.527 383 K HA 0.109 4.430 4.320 0.002 0.000 0.278 383 K C 1.181 177.730 176.600 -0.084 0.000 0.981 383 K CA 0.913 57.150 56.287 -0.082 0.000 1.009 383 K CB -0.725 31.741 32.500 -0.058 0.000 0.895 383 K HN 0.779 nan 8.250 nan 0.000 0.493 384 G N 2.221 110.959 108.800 -0.103 0.000 2.225 384 G HA2 -0.255 3.706 3.960 0.002 0.000 0.254 384 G HA3 -0.255 3.706 3.960 0.002 0.000 0.254 384 G C 0.123 174.956 174.900 -0.111 0.000 0.988 384 G CA 0.415 45.458 45.100 -0.096 0.000 0.625 384 G HN 0.722 nan 8.290 nan 0.000 0.527 385 T N 2.363 116.839 114.554 -0.129 0.000 2.916 385 T HA 0.443 4.795 4.350 0.002 0.000 0.303 385 T C 0.706 175.308 174.700 -0.163 0.000 1.025 385 T CA 0.873 62.883 62.100 -0.149 0.000 1.142 385 T CB 1.161 69.931 68.868 -0.163 0.000 0.947 385 T HN 0.243 nan 8.240 nan 0.000 0.544 386 T N 4.825 119.275 114.554 -0.174 0.000 2.851 386 T HA 0.324 4.675 4.350 0.002 0.000 0.298 386 T C 0.159 174.752 174.700 -0.179 0.000 0.977 386 T CA -0.341 61.657 62.100 -0.169 0.000 1.126 386 T CB 0.030 68.776 68.868 -0.202 0.000 0.916 386 T HN 0.260 nan 8.240 nan 0.000 0.529 387 I N 3.619 124.127 120.570 -0.104 0.000 2.603 387 I HA 0.506 4.678 4.170 0.002 0.000 0.300 387 I C -0.048 176.020 176.117 -0.081 0.000 1.017 387 I CA -1.000 60.277 61.300 -0.039 0.000 1.098 387 I CB 1.912 40.004 38.000 0.153 0.000 1.279 387 I HN 0.589 nan 8.210 nan 0.000 0.437 388 M N 4.156 123.694 119.600 -0.103 0.000 2.224 388 M HA 0.513 4.994 4.480 0.002 0.000 0.281 388 M C -0.776 175.475 176.300 -0.083 0.000 1.025 388 M CA -0.542 54.672 55.300 -0.143 0.000 0.954 388 M CB 2.366 34.852 32.600 -0.191 0.000 1.639 388 M HN 0.641 nan 8.290 nan 0.000 0.461 389 A N 4.901 127.652 122.820 -0.115 0.000 2.253 389 A HA 0.633 4.954 4.320 0.002 0.000 0.316 389 A C -0.266 177.281 177.584 -0.061 0.000 1.327 389 A CA -0.586 51.398 52.037 -0.088 0.000 0.917 389 A CB 0.185 19.056 19.000 -0.215 0.000 1.162 389 A HN 0.943 nan 8.150 nan 0.000 0.535 390 L N 4.875 126.089 121.223 -0.014 0.000 2.505 390 L HA 0.033 4.374 4.340 0.002 0.000 0.279 390 L C 1.112 178.000 176.870 0.031 0.000 1.211 390 L CA -0.242 54.626 54.840 0.047 0.000 1.059 390 L CB -0.259 41.881 42.059 0.134 0.000 1.340 390 L HN 0.811 nan 8.230 nan 0.000 0.447 391 L N 1.168 122.404 121.223 0.021 0.000 2.043 391 L HA -0.237 4.105 4.340 0.002 0.000 0.212 391 L C 2.420 179.334 176.870 0.074 0.000 1.075 391 L CA 1.582 56.438 54.840 0.026 0.000 0.752 391 L CB -0.984 41.074 42.059 -0.001 0.000 0.891 391 L HN 0.646 nan 8.230 nan 0.000 0.432 392 T N -0.206 114.403 114.554 0.092 0.000 2.653 392 T HA -0.234 4.117 4.350 0.002 0.000 0.268 392 T C 2.080 176.888 174.700 0.181 0.000 1.035 392 T CA 1.886 64.078 62.100 0.153 0.000 1.154 392 T CB -0.545 68.359 68.868 0.060 0.000 0.862 392 T HN 0.597 nan 8.240 nan 0.000 0.441 393 S N 1.150 116.896 115.700 0.077 0.000 2.440 393 S HA -0.110 4.361 4.470 0.002 0.000 0.240 393 S C 2.041 176.700 174.600 0.099 0.000 1.014 393 S CA 1.112 59.295 58.200 -0.028 0.000 0.980 393 S CB -0.837 62.100 63.200 -0.438 0.000 0.775 393 S HN 0.388 nan 8.310 nan 0.000 0.499 394 V N 1.554 121.570 119.914 0.170 0.000 2.436 394 V HA 0.125 4.246 4.120 0.002 0.000 0.240 394 V C 2.372 178.708 176.094 0.403 0.000 1.040 394 V CA 0.942 63.433 62.300 0.319 0.000 1.052 394 V CB -0.759 31.220 31.823 0.261 0.000 0.707 394 V HN 0.411 nan 8.190 nan 0.000 0.469 395 L N -0.162 121.202 121.223 0.235 0.000 2.261 395 L HA -0.165 4.176 4.340 0.002 0.000 0.216 395 L C 1.744 178.488 176.870 -0.210 0.000 1.114 395 L CA 1.546 56.393 54.840 0.012 0.000 0.777 395 L CB -0.527 41.497 42.059 -0.058 0.000 0.910 395 L HN 0.504 nan 8.230 nan 0.000 0.440 396 H N -2.256 116.856 119.070 0.070 0.000 2.581 396 H HA 0.120 4.678 4.556 0.002 0.000 0.275 396 H C 0.121 175.531 175.328 0.137 0.000 1.126 396 H CA -0.643 55.438 56.048 0.054 0.000 1.097 396 H CB 0.085 29.860 29.762 0.020 0.000 1.626 396 H HN 0.099 nan 8.280 nan 0.000 0.565 397 D N 2.089 122.678 120.400 0.314 0.000 2.502 397 D HA -0.097 4.544 4.640 0.002 0.000 0.249 397 D C 0.273 176.626 176.300 0.089 0.000 1.188 397 D CA 0.281 54.400 54.000 0.198 0.000 0.890 397 D CB 0.790 41.698 40.800 0.180 0.000 1.140 397 D HN 0.488 nan 8.370 nan 0.000 0.505 398 D N 3.007 123.447 120.400 0.068 0.000 2.338 398 D HA -0.068 4.573 4.640 0.002 0.000 0.239 398 D C 0.768 177.037 176.300 -0.051 0.000 1.095 398 D CA 0.528 54.544 54.000 0.027 0.000 0.888 398 D CB 0.151 40.986 40.800 0.058 0.000 0.899 398 D HN 0.382 nan 8.370 nan 0.000 0.525 399 K N -0.780 119.541 120.400 -0.132 0.000 2.387 399 K HA 0.068 4.389 4.320 0.002 0.000 0.197 399 K C 1.515 177.888 176.600 -0.378 0.000 1.127 399 K CA 0.207 56.381 56.287 -0.188 0.000 0.950 399 K CB 0.491 32.907 32.500 -0.141 0.000 1.017 399 K HN -0.070 nan 8.250 nan 0.000 0.519 400 E N 0.225 120.045 120.200 -0.633 0.000 2.250 400 E HA 0.028 4.379 4.350 0.002 0.000 0.192 400 E C -0.503 175.354 176.600 -1.238 0.000 0.986 400 E CA 0.788 56.504 56.400 -1.140 0.000 0.849 400 E CB 0.336 28.882 29.700 -1.924 0.000 0.797 400 E HN 0.099 nan 8.360 nan 0.000 0.482 401 F N 0.622 120.328 119.950 -0.406 0.000 2.622 401 F HA 0.392 4.921 4.527 0.002 0.000 0.338 401 F C -2.266 173.360 175.800 -0.290 0.000 1.334 401 F CA -2.696 55.006 58.000 -0.496 0.000 1.179 401 F CB 1.406 39.903 39.000 -0.838 0.000 1.471 401 F HN -0.240 nan 8.300 nan 0.000 0.576 402 P HA -0.130 nan 4.420 nan 0.000 0.259 402 P C -0.120 177.300 177.300 0.201 0.000 1.155 402 P CA 0.870 64.014 63.100 0.073 0.000 0.759 402 P CB 0.222 31.948 31.700 0.042 0.000 0.753 403 N N 2.129 120.911 118.700 0.135 0.000 2.699 403 N HA -0.127 4.614 4.740 0.002 0.000 0.257 403 N C -1.514 174.117 175.510 0.202 0.000 1.077 403 N CA 0.297 53.444 53.050 0.162 0.000 0.702 403 N CB -0.910 37.672 38.487 0.158 0.000 0.886 403 N HN 0.432 nan 8.380 nan 0.000 0.549 404 P HA -0.099 nan 4.420 nan 0.000 0.228 404 P C 0.601 177.986 177.300 0.141 0.000 1.151 404 P CA 0.953 64.060 63.100 0.012 0.000 0.770 404 P CB 0.319 32.052 31.700 0.054 0.000 0.786 405 N N 0.043 118.875 118.700 0.220 0.000 2.336 405 N HA 0.071 4.812 4.740 0.002 0.000 0.189 405 N C 0.801 176.547 175.510 0.393 0.000 1.113 405 N CA 0.031 53.240 53.050 0.266 0.000 0.858 405 N CB 0.292 38.894 38.487 0.192 0.000 0.970 405 N HN 0.336 nan 8.380 nan 0.000 0.471 406 I N -1.318 119.475 120.570 0.373 0.000 2.493 406 I HA 0.392 4.563 4.170 0.002 0.000 0.298 406 I C -0.645 175.671 176.117 0.333 0.000 0.998 406 I CA -1.099 60.410 61.300 0.350 0.000 1.137 406 I CB 1.110 39.236 38.000 0.211 0.000 1.310 406 I HN -0.217 nan 8.210 nan 0.000 0.445 407 F N 6.902 126.807 119.950 -0.075 0.000 2.472 407 F HA 0.498 5.026 4.527 0.002 0.000 0.364 407 F C -0.611 175.029 175.800 -0.267 0.000 1.090 407 F CA 0.314 58.113 58.000 -0.335 0.000 1.188 407 F CB 0.182 38.686 39.000 -0.826 0.000 1.105 407 F HN 0.650 nan 8.300 nan 0.000 0.536 408 D N 8.196 128.145 120.400 -0.751 0.000 2.591 408 D HA 0.273 4.914 4.640 0.002 0.000 0.222 408 D C -2.360 173.540 176.300 -0.666 0.000 1.360 408 D CA -1.903 51.670 54.000 -0.711 0.000 0.967 408 D CB 2.188 42.619 40.800 -0.615 0.000 1.456 408 D HN 0.151 nan 8.370 nan 0.000 0.588 409 P HA -0.011 nan 4.420 nan 0.000 0.220 409 P C 1.356 178.516 177.300 -0.233 0.000 1.144 409 P CA 1.068 63.929 63.100 -0.398 0.000 0.800 409 P CB 0.330 31.725 31.700 -0.510 0.000 0.772 410 G N -1.187 107.447 108.800 -0.276 0.000 2.470 410 G HA2 -0.264 3.697 3.960 0.002 0.000 0.220 410 G HA3 -0.264 3.697 3.960 0.002 0.000 0.220 410 G C 1.074 175.819 174.900 -0.259 0.000 1.121 410 G CA 0.592 45.554 45.100 -0.230 0.000 0.766 410 G HN 0.386 nan 8.290 nan 0.000 0.553 411 H N -1.374 117.555 119.070 -0.234 0.000 2.518 411 H HA 0.044 4.602 4.556 0.002 0.000 0.289 411 H C 0.729 175.635 175.328 -0.704 0.000 1.051 411 H CA 0.632 56.455 56.048 -0.375 0.000 1.280 411 H CB 0.025 29.565 29.762 -0.370 0.000 1.380 411 H HN 0.454 nan 8.280 nan 0.000 0.566 412 F N -0.217 119.647 119.950 -0.143 0.000 2.805 412 F HA 0.263 4.791 4.527 0.002 0.000 0.317 412 F C -0.654 174.812 175.800 -0.555 0.000 1.146 412 F CA -0.336 57.408 58.000 -0.426 0.000 1.265 412 F CB 0.860 39.556 39.000 -0.506 0.000 0.992 412 F HN -0.070 nan 8.300 nan 0.000 0.511 413 L N 0.785 121.871 121.223 -0.228 0.000 2.401 413 L HA 0.422 4.764 4.340 0.002 0.000 0.266 413 L C -0.285 176.504 176.870 -0.136 0.000 0.991 413 L CA -0.877 53.869 54.840 -0.157 0.000 0.818 413 L CB 1.491 43.517 42.059 -0.054 0.000 1.321 413 L HN 0.091 nan 8.230 nan 0.000 0.413 414 D N 1.950 122.292 120.400 -0.097 0.000 2.539 414 D HA 0.259 4.901 4.640 0.002 0.000 0.276 414 D C 0.674 176.945 176.300 -0.048 0.000 1.206 414 D CA -0.372 53.580 54.000 -0.079 0.000 1.081 414 D CB 0.653 41.415 40.800 -0.064 0.000 1.142 414 D HN 0.311 nan 8.370 nan 0.000 0.595 415 K N -0.187 120.188 120.400 -0.042 0.000 2.152 415 K HA -0.114 4.208 4.320 0.002 0.000 0.206 415 K C 0.529 177.120 176.600 -0.016 0.000 1.048 415 K CA 0.989 57.258 56.287 -0.030 0.000 0.933 415 K CB -0.760 31.722 32.500 -0.030 0.000 0.721 415 K HN 0.390 nan 8.250 nan 0.000 0.447 416 N N 0.416 119.111 118.700 -0.007 0.000 2.276 416 N HA 0.084 4.825 4.740 0.002 0.000 0.212 416 N C 0.625 176.147 175.510 0.020 0.000 1.127 416 N CA 0.731 53.783 53.050 0.005 0.000 0.834 416 N CB 0.856 39.348 38.487 0.008 0.000 1.014 416 N HN 0.467 nan 8.380 nan 0.000 0.491 417 G N 0.737 109.551 108.800 0.023 0.000 2.148 417 G HA2 -0.267 3.694 3.960 0.002 0.000 0.254 417 G HA3 -0.267 3.694 3.960 0.002 0.000 0.254 417 G C 0.015 174.964 174.900 0.080 0.000 0.981 417 G CA -0.187 44.947 45.100 0.056 0.000 0.670 417 G HN 0.300 nan 8.290 nan 0.000 0.528 418 N N -0.452 118.282 118.700 0.056 0.000 2.508 418 N HA 0.480 5.221 4.740 0.002 0.000 0.285 418 N C 0.023 175.577 175.510 0.074 0.000 1.144 418 N CA -0.623 52.478 53.050 0.085 0.000 0.978 418 N CB 0.662 39.189 38.487 0.068 0.000 1.180 418 N HN 0.131 nan 8.380 nan 0.000 0.484 419 F N 1.455 121.408 119.950 0.005 0.000 2.602 419 F HA -0.020 4.508 4.527 0.002 0.000 0.385 419 F C 0.820 176.601 175.800 -0.031 0.000 1.063 419 F CA 0.331 58.316 58.000 -0.024 0.000 1.233 419 F CB 0.428 39.390 39.000 -0.064 0.000 1.067 419 F HN 0.251 nan 8.300 nan 0.000 0.564 420 K N 6.180 126.129 120.400 -0.751 0.000 2.394 420 K HA 0.296 4.618 4.320 0.002 0.000 0.260 420 K C -0.836 175.444 176.600 -0.533 0.000 0.967 420 K CA -0.970 55.066 56.287 -0.419 0.000 0.855 420 K CB 0.939 33.258 32.500 -0.300 0.000 1.101 420 K HN 0.519 nan 8.250 nan 0.000 0.433 421 K N 1.552 121.920 120.400 -0.053 0.000 2.154 421 K HA 0.266 4.587 4.320 0.002 0.000 0.264 421 K C -1.048 175.622 176.600 0.116 0.000 1.008 421 K CA -0.176 56.221 56.287 0.184 0.000 0.937 421 K CB 1.584 34.278 32.500 0.323 0.000 1.002 421 K HN 0.447 nan 8.250 nan 0.000 0.469 422 S N 1.674 117.525 115.700 0.252 0.000 2.538 422 S HA 0.297 4.768 4.470 0.002 0.000 0.288 422 S C -0.307 174.502 174.600 0.348 0.000 1.108 422 S CA -0.739 57.603 58.200 0.237 0.000 0.971 422 S CB 0.915 64.277 63.200 0.269 0.000 1.041 422 S HN 0.644 nan 8.310 nan 0.000 0.483 423 D N 2.359 122.909 120.400 0.251 0.000 2.347 423 D HA -0.007 4.634 4.640 0.002 0.000 0.215 423 D C 0.233 176.667 176.300 0.223 0.000 0.976 423 D CA 1.005 55.137 54.000 0.220 0.000 0.884 423 D CB 0.082 40.945 40.800 0.105 0.000 0.915 423 D HN 0.637 nan 8.370 nan 0.000 0.526 424 Y N -0.551 119.782 120.300 0.056 0.000 2.462 424 Y HA 0.104 4.655 4.550 0.002 0.000 0.293 424 Y C 0.346 176.530 175.900 0.474 0.000 1.195 424 Y CA -0.464 57.745 58.100 0.183 0.000 1.276 424 Y CB -0.453 38.050 38.460 0.072 0.000 1.082 424 Y HN -0.171 nan 8.280 nan 0.000 0.514 425 F N 1.665 121.908 119.950 0.488 0.000 2.406 425 F HA 0.356 4.884 4.527 0.002 0.000 0.358 425 F C 0.164 176.155 175.800 0.319 0.000 1.161 425 F CA -0.756 57.513 58.000 0.448 0.000 1.185 425 F CB -0.044 39.270 39.000 0.523 0.000 1.421 425 F HN -0.045 nan 8.300 nan 0.000 0.576 426 M N 7.719 127.265 119.600 -0.091 0.000 2.963 426 M HA 0.192 4.673 4.480 0.002 0.000 0.350 426 M C -1.707 174.450 176.300 -0.238 0.000 1.253 426 M CA -1.054 54.184 55.300 -0.104 0.000 0.856 426 M CB 0.453 33.072 32.600 0.033 0.000 1.356 426 M HN 0.209 nan 8.290 nan 0.000 0.510 427 P HA -0.044 nan 4.420 nan 0.000 0.230 427 P C 0.410 177.399 177.300 -0.519 0.000 1.158 427 P CA 1.139 63.910 63.100 -0.549 0.000 0.769 427 P CB -0.016 31.212 31.700 -0.786 0.000 0.807 428 F N -0.805 119.037 119.950 -0.180 0.000 2.654 428 F HA 0.302 4.830 4.527 0.002 0.000 0.303 428 F C 1.426 177.211 175.800 -0.025 0.000 1.099 428 F CA -0.004 57.953 58.000 -0.072 0.000 1.270 428 F CB -0.084 38.885 39.000 -0.052 0.000 1.024 428 F HN -0.103 nan 8.300 nan 0.000 0.548 429 S N 0.203 115.957 115.700 0.091 0.000 3.736 429 S HA 0.130 4.601 4.470 0.002 0.000 0.635 429 S C -0.432 174.221 174.600 0.088 0.000 2.177 429 S CA -0.094 58.148 58.200 0.070 0.000 2.442 429 S CB -1.065 62.196 63.200 0.101 0.000 0.329 429 S HN 1.106 nan 8.310 nan 0.000 1.710 430 A N -0.166 122.699 122.820 0.075 0.000 2.599 430 A HA 0.924 5.246 4.320 0.002 0.000 0.290 430 A C 0.819 178.447 177.584 0.074 0.000 1.101 430 A CA 0.839 52.917 52.037 0.067 0.000 0.674 430 A CB 0.452 19.468 19.000 0.026 0.000 1.277 430 A HN 2.992 nan 8.150 nan 0.000 0.419 431 G N -0.100 108.737 108.800 0.062 0.000 2.615 431 G HA2 -0.023 3.938 3.960 0.002 0.000 0.218 431 G HA3 -0.023 3.938 3.960 0.002 0.000 0.218 431 G C 0.082 175.049 174.900 0.113 0.000 1.339 431 G CA 0.363 45.506 45.100 0.072 0.000 0.884 431 G HN 1.131 nan 8.290 nan 0.000 0.559 432 K N -0.132 120.356 120.400 0.147 0.000 2.515 432 K HA 0.143 4.464 4.320 0.002 0.000 0.196 432 K C 2.140 178.928 176.600 0.314 0.000 1.038 432 K CA 1.218 57.631 56.287 0.210 0.000 0.967 432 K CB 0.026 32.700 32.500 0.290 0.000 0.780 432 K HN 0.346 nan 8.250 nan 0.000 0.483 433 R N 0.290 120.934 120.500 0.240 0.000 2.509 433 R HA 0.306 4.648 4.340 0.002 0.000 0.300 433 R C -0.145 176.272 176.300 0.195 0.000 0.985 433 R CA -0.202 56.040 56.100 0.236 0.000 1.092 433 R CB 0.097 30.385 30.300 -0.020 0.000 1.237 433 R HN 0.130 nan 8.270 nan 0.000 0.546 434 I N 0.647 121.318 120.570 0.167 0.000 2.880 434 I HA -0.173 3.999 4.170 0.002 0.000 0.296 434 I C 0.352 176.549 176.117 0.133 0.000 1.220 434 I CA 0.093 61.480 61.300 0.144 0.000 1.435 434 I CB 0.391 38.454 38.000 0.104 0.000 1.339 434 I HN 0.286 nan 8.210 nan 0.000 0.583 435 C N 7.483 126.877 119.300 0.156 0.000 1.986 435 C HA -0.040 4.421 4.460 0.002 0.000 0.404 435 C C 1.783 176.805 174.990 0.053 0.000 1.551 435 C CA 0.229 59.331 59.018 0.140 0.000 1.457 435 C CB -0.976 26.918 27.740 0.257 0.000 2.639 435 C HN 0.950 nan 8.230 nan 0.000 0.590 436 A N 4.499 127.358 122.820 0.066 0.000 2.067 436 A HA 0.169 4.491 4.320 0.002 0.000 0.219 436 A C 1.801 179.376 177.584 -0.016 0.000 1.158 436 A CA 1.519 53.577 52.037 0.034 0.000 0.661 436 A CB -0.390 18.649 19.000 0.066 0.000 0.801 436 A HN 1.502 nan 8.150 nan 0.000 0.452 437 G N -1.060 107.724 108.800 -0.027 0.000 4.098 437 G HA2 0.275 4.236 3.960 0.002 0.000 0.300 437 G HA3 0.275 4.236 3.960 0.002 0.000 0.300 437 G C 0.693 175.517 174.900 -0.128 0.000 1.187 437 G CA 0.365 45.428 45.100 -0.062 0.000 0.964 437 G HN 0.472 nan 8.290 nan 0.000 0.559 438 E N 0.592 120.639 120.200 -0.255 0.000 2.085 438 E HA -0.125 4.226 4.350 0.002 0.000 0.194 438 E C 2.528 178.874 176.600 -0.423 0.000 0.994 438 E CA 1.326 57.347 56.400 -0.631 0.000 0.801 438 E CB -0.166 29.093 29.700 -0.735 0.000 0.743 438 E HN 0.385 nan 8.360 nan 0.000 0.453 439 G N 1.319 109.969 108.800 -0.251 0.000 2.442 439 G HA2 -0.262 3.699 3.960 0.002 0.000 0.219 439 G HA3 -0.262 3.699 3.960 0.002 0.000 0.219 439 G C 1.503 176.322 174.900 -0.135 0.000 1.141 439 G CA 0.853 45.847 45.100 -0.176 0.000 0.763 439 G HN 0.290 nan 8.290 nan 0.000 0.554 440 L N 0.961 122.117 121.223 -0.112 0.000 2.179 440 L HA 0.384 4.725 4.340 0.002 0.000 0.208 440 L C 2.975 179.825 176.870 -0.033 0.000 1.096 440 L CA 1.675 56.467 54.840 -0.079 0.000 0.779 440 L CB -0.607 41.408 42.059 -0.073 0.000 0.922 440 L HN 0.209 nan 8.230 nan 0.000 0.443 441 A N -0.013 122.808 122.820 0.003 0.000 1.858 441 A HA -0.210 4.112 4.320 0.002 0.000 0.216 441 A C 2.387 180.052 177.584 0.135 0.000 1.190 441 A CA 1.782 53.901 52.037 0.136 0.000 0.617 441 A CB -0.518 18.713 19.000 0.385 0.000 0.827 441 A HN 0.482 nan 8.150 nan 0.000 0.443 442 R N -1.220 119.329 120.500 0.081 0.000 2.120 442 R HA -0.077 4.264 4.340 0.002 0.000 0.234 442 R C 2.295 178.620 176.300 0.043 0.000 1.123 442 R CA 1.560 57.704 56.100 0.073 0.000 0.975 442 R CB -0.422 29.870 30.300 -0.014 0.000 0.866 442 R HN 0.690 nan 8.270 nan 0.000 0.446 443 M N 0.997 120.583 119.600 -0.024 0.000 2.132 443 M HA -0.145 4.336 4.480 0.002 0.000 0.263 443 M C 1.572 177.804 176.300 -0.112 0.000 1.065 443 M CA 1.723 56.992 55.300 -0.053 0.000 1.122 443 M CB 0.145 32.683 32.600 -0.103 0.000 1.365 443 M HN 0.080 nan 8.290 nan 0.000 0.411 444 E N 0.289 120.404 120.200 -0.141 0.000 2.106 444 E HA -0.165 4.187 4.350 0.002 0.000 0.192 444 E C 2.044 178.583 176.600 -0.102 0.000 0.984 444 E CA 1.292 57.492 56.400 -0.334 0.000 0.806 444 E CB -0.148 29.535 29.700 -0.029 0.000 0.750 444 E HN 0.553 nan 8.360 nan 0.000 0.458 445 L N -0.037 121.246 121.223 0.101 0.000 2.027 445 L HA -0.146 4.195 4.340 0.002 0.000 0.206 445 L C 2.426 179.392 176.870 0.160 0.000 1.074 445 L CA 1.020 55.969 54.840 0.181 0.000 0.745 445 L CB -0.415 41.749 42.059 0.175 0.000 0.898 445 L HN 0.113 nan 8.230 nan 0.000 0.433 446 F N 0.722 120.674 119.950 0.002 0.000 2.075 446 F HA -0.231 4.298 4.527 0.002 0.000 0.297 446 F C 2.281 178.084 175.800 0.005 0.000 1.113 446 F CA 1.605 59.608 58.000 0.005 0.000 1.218 446 F CB -0.055 38.930 39.000 -0.025 0.000 0.984 446 F HN -0.133 nan 8.300 nan 0.000 0.472 447 L N -1.187 120.070 121.223 0.058 0.000 2.201 447 L HA -0.190 4.152 4.340 0.002 0.000 0.212 447 L C 2.169 179.021 176.870 -0.030 0.000 1.105 447 L CA 0.579 55.387 54.840 -0.053 0.000 0.775 447 L CB -0.664 41.319 42.059 -0.127 0.000 0.913 447 L HN 0.141 nan 8.230 nan 0.000 0.440 448 F N -0.091 119.882 119.950 0.038 0.000 2.179 448 F HA -0.049 4.479 4.527 0.002 0.000 0.292 448 F C 2.244 178.056 175.800 0.021 0.000 1.089 448 F CA 0.762 58.784 58.000 0.037 0.000 1.295 448 F CB -0.772 38.258 39.000 0.050 0.000 1.041 448 F HN -0.123 nan 8.300 nan 0.000 0.487 449 L N -0.308 121.031 121.223 0.194 0.000 2.017 449 L HA -0.206 4.135 4.340 0.002 0.000 0.208 449 L C 2.589 179.479 176.870 0.033 0.000 1.073 449 L CA 1.972 56.876 54.840 0.107 0.000 0.745 449 L CB -1.253 40.850 42.059 0.073 0.000 0.894 449 L HN 0.269 nan 8.230 nan 0.000 0.432 450 T N -4.695 109.792 114.554 -0.113 0.000 2.857 450 T HA -0.136 4.215 4.350 0.002 0.000 0.266 450 T C 1.803 176.492 174.700 -0.018 0.000 1.048 450 T CA 1.556 63.570 62.100 -0.144 0.000 1.139 450 T CB -0.631 68.002 68.868 -0.392 0.000 0.874 450 T HN 0.188 nan 8.240 nan 0.000 0.455 451 T N 2.216 116.788 114.554 0.031 0.000 2.746 451 T HA 0.120 4.471 4.350 0.002 0.000 0.267 451 T C 1.925 176.702 174.700 0.129 0.000 1.039 451 T CA 1.270 63.422 62.100 0.088 0.000 1.142 451 T CB -0.427 68.526 68.868 0.142 0.000 0.866 451 T HN 0.374 nan 8.240 nan 0.000 0.444 452 I N 0.757 121.433 120.570 0.177 0.000 2.179 452 I HA -0.102 4.069 4.170 0.002 0.000 0.242 452 I C 2.055 178.352 176.117 0.300 0.000 1.088 452 I CA 1.259 62.720 61.300 0.268 0.000 1.357 452 I CB -0.330 37.799 38.000 0.215 0.000 1.051 452 I HN 0.193 nan 8.210 nan 0.000 0.409 453 L N 0.411 121.752 121.223 0.195 0.000 2.551 453 L HA -0.156 4.185 4.340 0.002 0.000 0.228 453 L C 2.404 179.345 176.870 0.118 0.000 1.153 453 L CA 0.656 55.600 54.840 0.173 0.000 0.851 453 L CB -0.393 41.741 42.059 0.125 0.000 0.959 453 L HN 0.429 nan 8.230 nan 0.000 0.451 454 Q N 0.095 119.943 119.800 0.081 0.000 2.339 454 Q HA -0.071 4.270 4.340 0.002 0.000 0.205 454 Q C 1.034 177.008 176.000 -0.043 0.000 0.925 454 Q CA 0.869 56.687 55.803 0.023 0.000 0.898 454 Q CB 0.387 29.134 28.738 0.014 0.000 1.013 454 Q HN 0.403 nan 8.270 nan 0.000 0.504 455 N N -1.090 117.552 118.700 -0.097 0.000 2.205 455 N HA 0.214 4.955 4.740 0.002 0.000 0.201 455 N C -1.303 173.811 175.510 -0.659 0.000 1.128 455 N CA 0.169 52.972 53.050 -0.411 0.000 0.867 455 N CB 0.760 38.886 38.487 -0.602 0.000 0.996 455 N HN 0.030 nan 8.380 nan 0.000 0.503 456 F N -0.763 119.233 119.950 0.077 0.000 2.645 456 F HA 0.465 4.993 4.527 0.002 0.000 0.310 456 F C -0.457 175.413 175.800 0.116 0.000 1.102 456 F CA -1.119 56.954 58.000 0.122 0.000 0.952 456 F CB 1.305 40.439 39.000 0.223 0.000 1.326 456 F HN -0.302 nan 8.300 nan 0.000 0.456 457 N N 0.951 119.856 118.700 0.341 0.000 2.292 457 N HA 0.630 5.371 4.740 0.002 0.000 0.303 457 N C -1.523 174.073 175.510 0.142 0.000 1.140 457 N CA -0.601 52.563 53.050 0.190 0.000 0.788 457 N CB 2.201 40.763 38.487 0.124 0.000 1.361 457 N HN 0.462 nan 8.380 nan 0.000 0.489 458 L N 1.194 122.452 121.223 0.058 0.000 2.265 458 L HA 0.447 4.788 4.340 0.002 0.000 0.289 458 L C 0.506 177.337 176.870 -0.065 0.000 1.033 458 L CA -0.514 54.294 54.840 -0.053 0.000 0.814 458 L CB 0.894 42.914 42.059 -0.065 0.000 1.203 458 L HN 0.270 nan 8.230 nan 0.000 0.423 459 K N 2.536 122.877 120.400 -0.098 0.000 2.221 459 K HA 0.494 4.815 4.320 0.002 0.000 0.258 459 K C -0.723 175.823 176.600 -0.090 0.000 0.944 459 K CA -0.355 55.891 56.287 -0.069 0.000 0.823 459 K CB 2.086 34.563 32.500 -0.038 0.000 1.113 459 K HN 0.511 nan 8.250 nan 0.000 0.431 460 S N 2.276 117.936 115.700 -0.066 0.000 2.608 460 S HA 0.227 4.698 4.470 0.002 0.000 0.291 460 S C 0.881 175.457 174.600 -0.040 0.000 1.146 460 S CA -0.864 57.301 58.200 -0.058 0.000 1.043 460 S CB 1.380 64.544 63.200 -0.059 0.000 1.037 460 S HN 0.432 nan 8.310 nan 0.000 0.520 461 V N 2.517 122.412 119.914 -0.031 0.000 3.041 461 V HA 0.161 4.282 4.120 0.002 0.000 0.260 461 V C 0.220 176.303 176.094 -0.019 0.000 1.105 461 V CA 0.891 63.177 62.300 -0.023 0.000 1.125 461 V CB -1.187 30.625 31.823 -0.019 0.000 0.730 461 V HN 0.742 nan 8.190 nan 0.000 0.479 462 D N -1.543 118.844 120.400 -0.022 0.000 2.566 462 D HA 0.290 4.931 4.640 0.002 0.000 0.254 462 D C -0.681 175.603 176.300 -0.027 0.000 1.090 462 D CA -0.738 53.250 54.000 -0.020 0.000 1.034 462 D CB 0.850 41.640 40.800 -0.016 0.000 1.434 462 D HN -0.070 nan 8.370 nan 0.000 0.509 463 D N 0.727 121.112 120.400 -0.025 0.000 2.488 463 D HA -0.027 4.614 4.640 0.002 0.000 0.238 463 D C 1.224 177.498 176.300 -0.043 0.000 1.138 463 D CA 0.298 54.280 54.000 -0.030 0.000 0.873 463 D CB 0.951 41.737 40.800 -0.024 0.000 1.183 463 D HN 0.377 nan 8.370 nan 0.000 0.458 464 L N 3.754 124.942 121.223 -0.057 0.000 2.261 464 L HA -0.176 4.165 4.340 0.002 0.000 0.216 464 L C 2.493 179.313 176.870 -0.082 0.000 1.114 464 L CA 0.904 55.693 54.840 -0.085 0.000 0.777 464 L CB -0.396 41.597 42.059 -0.109 0.000 0.910 464 L HN 0.486 nan 8.230 nan 0.000 0.440 465 K N 0.500 120.866 120.400 -0.058 0.000 2.147 465 K HA -0.182 4.140 4.320 0.002 0.000 0.205 465 K C 1.796 178.377 176.600 -0.032 0.000 1.049 465 K CA 1.363 57.624 56.287 -0.043 0.000 0.936 465 K CB 0.080 32.564 32.500 -0.027 0.000 0.722 465 K HN 0.296 nan 8.250 nan 0.000 0.446 466 N N 0.760 119.443 118.700 -0.030 0.000 2.244 466 N HA -0.110 4.631 4.740 0.002 0.000 0.183 466 N C 0.090 175.587 175.510 -0.022 0.000 1.016 466 N CA 0.361 53.399 53.050 -0.020 0.000 0.866 466 N CB -0.264 38.214 38.487 -0.017 0.000 0.980 466 N HN 0.085 nan 8.380 nan 0.000 0.430 467 L N 2.492 123.690 121.223 -0.041 0.000 2.654 467 L HA 0.001 4.342 4.340 0.002 0.000 0.271 467 L C 0.409 177.255 176.870 -0.040 0.000 1.169 467 L CA 0.321 55.128 54.840 -0.054 0.000 0.947 467 L CB -0.493 41.505 42.059 -0.100 0.000 1.232 467 L HN 0.110 nan 8.230 nan 0.000 0.486 468 N N 2.079 120.770 118.700 -0.014 0.000 2.479 468 N HA 0.154 4.896 4.740 0.002 0.000 0.285 468 N C 0.509 176.041 175.510 0.037 0.000 1.075 468 N CA 0.451 53.514 53.050 0.021 0.000 0.967 468 N CB 1.436 39.941 38.487 0.030 0.000 1.137 468 N HN 0.688 nan 8.380 nan 0.000 0.472 469 T N -1.657 112.965 114.554 0.113 0.000 3.044 469 T HA 0.092 4.443 4.350 0.002 0.000 0.260 469 T C 0.332 175.244 174.700 0.353 0.000 1.019 469 T CA -0.215 62.025 62.100 0.234 0.000 0.921 469 T CB -0.376 68.661 68.868 0.281 0.000 1.053 469 T HN 0.382 nan 8.240 nan 0.000 0.533 470 T N 3.596 118.283 114.554 0.221 0.000 2.829 470 T HA 0.518 4.870 4.350 0.002 0.000 0.293 470 T C 0.737 175.531 174.700 0.155 0.000 0.970 470 T CA -0.249 61.959 62.100 0.180 0.000 1.168 470 T CB 0.419 69.349 68.868 0.104 0.000 0.911 470 T HN 0.593 nan 8.240 nan 0.000 0.535 471 A N 3.274 126.220 122.820 0.210 0.000 2.448 471 A HA 0.454 4.775 4.320 0.002 0.000 0.239 471 A C 0.696 178.320 177.584 0.066 0.000 1.080 471 A CA -0.723 51.412 52.037 0.164 0.000 0.779 471 A CB 0.074 19.239 19.000 0.276 0.000 1.026 471 A HN 1.035 nan 8.150 nan 0.000 0.499 472 V N 0.394 120.327 119.914 0.032 0.000 2.304 472 V HA 0.531 4.652 4.120 0.002 0.000 0.269 472 V C 0.038 176.149 176.094 0.029 0.000 1.036 472 V CA -0.262 62.050 62.300 0.020 0.000 0.840 472 V CB 0.312 32.139 31.823 0.007 0.000 1.036 472 V HN 0.656 nan 8.190 nan 0.000 0.466 473 T N 5.796 120.361 114.554 0.018 0.000 2.811 473 T HA 0.386 4.737 4.350 0.002 0.000 0.309 473 T C 0.258 174.952 174.700 -0.009 0.000 1.005 473 T CA -0.085 62.022 62.100 0.012 0.000 0.955 473 T CB 0.326 69.194 68.868 -0.000 0.000 0.970 473 T HN 0.875 nan 8.240 nan 0.000 0.496 474 K N 2.618 123.015 120.400 -0.005 0.000 3.320 474 K HA 0.484 4.805 4.320 0.002 0.000 0.194 474 K C 0.026 176.609 176.600 -0.029 0.000 1.085 474 K CA -0.442 55.830 56.287 -0.025 0.000 0.901 474 K CB 0.061 32.551 32.500 -0.016 0.000 0.765 474 K HN 0.833 nan 8.250 nan 0.000 0.480 475 G N 0.501 109.285 108.800 -0.026 0.000 2.324 475 G HA2 -0.000 3.961 3.960 0.002 0.000 0.293 475 G HA3 -0.000 3.961 3.960 0.002 0.000 0.293 475 G C -0.266 174.628 174.900 -0.009 0.000 1.297 475 G CA -0.707 44.373 45.100 -0.032 0.000 0.853 475 G HN 0.051 nan 8.290 nan 0.000 0.535 476 I N -0.391 120.171 120.570 -0.014 0.000 2.423 476 I HA 0.070 4.241 4.170 0.002 0.000 0.254 476 I C 0.624 176.769 176.117 0.046 0.000 1.151 476 I CA 1.285 62.594 61.300 0.015 0.000 1.421 476 I CB -0.052 37.951 38.000 0.004 0.000 1.079 476 I HN 0.292 nan 8.210 nan 0.000 0.431 477 V N 1.111 121.064 119.914 0.064 0.000 2.409 477 V HA 0.376 4.497 4.120 0.002 0.000 0.291 477 V C 0.267 176.442 176.094 0.135 0.000 1.020 477 V CA -0.770 61.613 62.300 0.137 0.000 0.848 477 V CB 1.110 33.109 31.823 0.293 0.000 0.990 477 V HN 0.073 nan 8.190 nan 0.000 0.430 478 S N 5.696 121.469 115.700 0.122 0.000 2.548 478 S HA 0.619 5.090 4.470 0.002 0.000 0.277 478 S C -0.204 174.489 174.600 0.155 0.000 1.315 478 S CA -0.328 57.947 58.200 0.125 0.000 1.050 478 S CB 0.430 63.708 63.200 0.130 0.000 0.918 478 S HN 0.494 nan 8.310 nan 0.000 0.497 479 L N 4.724 126.011 121.223 0.107 0.000 2.330 479 L HA 0.584 4.925 4.340 0.002 0.000 0.271 479 L C -2.137 174.673 176.870 -0.100 0.000 1.013 479 L CA -2.488 52.382 54.840 0.049 0.000 0.816 479 L CB 1.757 43.846 42.059 0.051 0.000 1.287 479 L HN 0.381 nan 8.230 nan 0.000 0.435 480 P HA 0.261 nan 4.420 nan 0.000 0.278 480 P C -2.745 174.392 177.300 -0.270 0.000 1.258 480 P CA -1.744 60.906 63.100 -0.749 0.000 0.811 480 P CB 0.292 31.395 31.700 -0.995 0.000 1.063 481 P HA 0.034 nan 4.420 nan 0.000 0.274 481 P C 0.301 177.631 177.300 0.050 0.000 1.231 481 P CA 0.036 63.111 63.100 -0.043 0.000 0.790 481 P CB 0.410 32.099 31.700 -0.018 0.000 0.951 482 S N 1.868 117.588 115.700 0.034 0.000 2.566 482 S HA 0.277 4.748 4.470 0.002 0.000 0.280 482 S C -0.661 174.013 174.600 0.122 0.000 1.343 482 S CA 0.187 58.399 58.200 0.021 0.000 1.036 482 S CB -0.736 62.454 63.200 -0.017 0.000 0.866 482 S HN 0.502 nan 8.310 nan 0.000 0.526 483 Y N 0.596 120.861 120.300 -0.059 0.000 2.620 483 Y HA 0.511 5.062 4.550 0.002 0.000 0.331 483 Y C -1.209 174.654 175.900 -0.062 0.000 1.173 483 Y CA -1.243 56.820 58.100 -0.061 0.000 1.076 483 Y CB 0.498 38.915 38.460 -0.072 0.000 1.336 483 Y HN 0.440 nan 8.280 nan 0.000 0.459 484 Q N 3.213 123.057 119.800 0.074 0.000 2.226 484 Q HA 0.694 5.035 4.340 0.002 0.000 0.256 484 Q C -1.247 174.790 176.000 0.063 0.000 0.962 484 Q CA -0.977 54.815 55.803 -0.019 0.000 0.887 484 Q CB 3.221 31.948 28.738 -0.019 0.000 1.282 484 Q HN 0.890 nan 8.270 nan 0.000 0.449 485 I N 0.016 120.549 120.570 -0.061 0.000 2.743 485 I HA 0.262 4.434 4.170 0.002 0.000 0.292 485 I C -1.593 174.343 176.117 -0.302 0.000 1.343 485 I CA -0.589 60.614 61.300 -0.161 0.000 1.038 485 I CB 1.651 39.545 38.000 -0.177 0.000 1.311 485 I HN 0.628 nan 8.210 nan 0.000 0.426 486 C N 6.488 125.608 119.300 -0.299 0.000 2.281 486 C HA 0.484 4.945 4.460 0.002 0.000 0.325 486 C C -0.291 174.504 174.990 -0.325 0.000 1.282 486 C CA -0.392 58.493 59.018 -0.222 0.000 1.640 486 C CB 0.004 27.691 27.740 -0.089 0.000 2.288 486 C HN 0.497 nan 8.230 nan 0.000 0.507 487 F N 3.773 123.660 119.950 -0.104 0.000 2.406 487 F HA 0.409 4.937 4.527 0.002 0.000 0.358 487 F C 0.608 176.431 175.800 0.038 0.000 1.161 487 F CA -0.103 57.776 58.000 -0.202 0.000 1.185 487 F CB 0.169 38.770 39.000 -0.664 0.000 1.421 487 F HN 0.403 nan 8.300 nan 0.000 0.576 488 I N 6.378 127.113 120.570 0.275 0.000 2.301 488 I HA 0.198 4.369 4.170 0.002 0.000 0.292 488 I C -1.961 174.387 176.117 0.385 0.000 1.046 488 I CA -2.226 59.243 61.300 0.282 0.000 1.282 488 I CB 0.855 38.942 38.000 0.144 0.000 1.409 488 I HN 0.229 nan 8.210 nan 0.000 0.484 489 P HA -0.021 nan 4.420 nan 0.000 0.263 489 P C 0.097 177.421 177.300 0.039 0.000 1.195 489 P CA 0.045 63.209 63.100 0.105 0.000 0.762 489 P CB 0.628 32.348 31.700 0.033 0.000 0.799 490 V N 0.000 119.900 119.914 -0.023 0.000 2.409 490 V HA 0.000 4.121 4.120 0.002 0.000 0.244 490 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 490 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 490 V HN 0.000 nan 8.190 nan 0.000 0.556