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 1pq2_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 0.000 176.694 176.600 0.157 0.000 0.988 28 K CA 0.000 56.354 56.287 0.112 0.000 0.838 28 K CB 0.000 32.569 32.500 0.115 0.000 1.064 29 L N 5.149 126.430 121.223 0.096 0.000 2.371 29 L HA 0.499 4.836 4.340 -0.005 0.000 0.272 29 L C -1.822 175.024 176.870 -0.039 0.000 1.124 29 L CA -1.990 52.859 54.840 0.015 0.000 0.816 29 L CB 0.837 42.882 42.059 -0.024 0.000 1.129 29 L HN 0.572 nan 8.230 nan 0.000 0.448 30 P HA 0.089 nan 4.420 nan 0.000 0.268 30 P C -2.390 174.722 177.300 -0.313 0.000 1.208 30 P CA -0.689 61.986 63.100 -0.708 0.000 0.777 30 P CB -0.017 31.108 31.700 -0.958 0.000 0.875 31 P HA 0.318 nan 4.420 nan 0.000 0.272 31 P C 0.018 177.077 177.300 -0.401 0.000 1.248 31 P CA 0.283 63.278 63.100 -0.174 0.000 0.799 31 P CB 0.314 31.993 31.700 -0.034 0.000 0.997 32 G N -1.728 106.661 108.800 -0.684 0.000 2.328 32 G HA2 0.384 4.341 3.960 -0.005 0.000 0.295 32 G HA3 0.384 4.341 3.960 -0.005 0.000 0.295 32 G C -3.331 170.964 174.900 -1.007 0.000 1.413 32 G CA -0.813 43.602 45.100 -1.141 0.000 0.817 32 G HN 0.213 nan 8.290 nan 0.000 0.546 33 P HA 0.285 nan 4.420 nan 0.000 0.268 33 P C 0.112 177.298 177.300 -0.189 0.000 1.208 33 P CA 0.183 63.053 63.100 -0.385 0.000 0.777 33 P CB 0.411 31.837 31.700 -0.457 0.000 0.875 34 T N 4.231 118.731 114.554 -0.090 0.000 2.752 34 T HA 0.219 4.566 4.350 -0.005 0.000 0.295 34 T C -2.103 172.562 174.700 -0.057 0.000 0.923 34 T CA -0.736 61.326 62.100 -0.064 0.000 1.112 34 T CB -0.257 68.588 68.868 -0.038 0.000 0.884 34 T HN 0.227 nan 8.240 nan 0.000 0.525 35 P HA 0.232 nan 4.420 nan 0.000 0.276 35 P C -0.576 176.671 177.300 -0.088 0.000 1.253 35 P CA -0.467 62.574 63.100 -0.098 0.000 0.766 35 P CB 0.436 31.969 31.700 -0.278 0.000 0.845 36 L N 7.948 129.148 121.223 -0.040 0.000 2.426 36 L HA 0.163 4.499 4.340 -0.005 0.000 0.271 36 L C -0.968 175.884 176.870 -0.029 0.000 1.169 36 L CA -1.022 53.803 54.840 -0.024 0.000 0.836 36 L CB -0.485 41.576 42.059 0.002 0.000 1.112 36 L HN 0.358 nan 8.230 nan 0.000 0.465 37 P HA -0.254 nan 4.420 nan 0.000 0.216 37 P C 1.383 178.676 177.300 -0.011 0.000 1.167 37 P CA 1.687 64.767 63.100 -0.032 0.000 0.933 37 P CB 0.204 31.895 31.700 -0.016 0.000 0.793 38 I N -2.213 118.384 120.570 0.045 0.000 3.939 38 I HA 0.003 4.170 4.170 -0.005 0.000 0.313 38 I C 1.713 177.956 176.117 0.211 0.000 1.274 38 I CA 0.275 61.634 61.300 0.099 0.000 1.301 38 I CB -0.329 37.741 38.000 0.117 0.000 1.105 38 I HN -0.075 nan 8.210 nan 0.000 0.427 39 I N -2.208 118.489 120.570 0.211 0.000 3.228 39 I HA 0.387 4.553 4.170 -0.005 0.000 0.279 39 I C 1.306 177.563 176.117 0.232 0.000 1.221 39 I CA 1.004 62.511 61.300 0.345 0.000 1.458 39 I CB -1.341 36.778 38.000 0.199 0.000 1.105 39 I HN 0.251 nan 8.210 nan 0.000 0.445 40 G N 2.938 111.803 108.800 0.109 0.000 2.509 40 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.259 40 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.259 40 G C 0.165 175.101 174.900 0.061 0.000 1.169 40 G CA 0.535 45.681 45.100 0.077 0.000 0.953 40 G HN 0.482 nan 8.290 nan 0.000 0.563 41 N N 0.008 118.746 118.700 0.062 0.000 2.336 41 N HA 0.233 4.970 4.740 -0.005 0.000 0.189 41 N C 1.952 177.461 175.510 -0.002 0.000 1.113 41 N CA 0.635 53.709 53.050 0.039 0.000 0.858 41 N CB 0.090 38.616 38.487 0.065 0.000 0.970 41 N HN 0.436 nan 8.380 nan 0.000 0.471 42 M N 0.302 119.877 119.600 -0.041 0.000 2.507 42 M HA -0.127 4.350 4.480 -0.005 0.000 0.258 42 M C 0.281 176.569 176.300 -0.020 0.000 1.081 42 M CA 1.476 56.742 55.300 -0.058 0.000 1.039 42 M CB -0.050 32.592 32.600 0.070 0.000 1.386 42 M HN 0.159 nan 8.290 nan 0.000 0.459 43 L N -2.417 118.812 121.223 0.010 0.000 2.590 43 L HA 0.170 4.507 4.340 -0.005 0.000 0.227 43 L C 1.533 178.421 176.870 0.030 0.000 1.099 43 L CA 0.413 55.260 54.840 0.011 0.000 0.872 43 L CB -0.580 41.489 42.059 0.016 0.000 1.088 43 L HN 0.090 nan 8.230 nan 0.000 0.479 44 Q N 0.041 119.883 119.800 0.069 0.000 2.319 44 Q HA 0.364 4.701 4.340 -0.005 0.000 0.202 44 Q C -0.049 176.020 176.000 0.114 0.000 0.896 44 Q CA 0.335 56.219 55.803 0.136 0.000 0.942 44 Q CB 0.638 29.531 28.738 0.259 0.000 1.083 44 Q HN 0.418 nan 8.270 nan 0.000 0.510 45 I N 0.273 120.866 120.570 0.038 0.000 2.441 45 I HA 0.204 4.371 4.170 -0.005 0.000 0.295 45 I C -0.408 175.669 176.117 -0.067 0.000 0.994 45 I CA -0.998 60.285 61.300 -0.029 0.000 1.144 45 I CB 1.610 39.584 38.000 -0.044 0.000 1.314 45 I HN -0.134 nan 8.210 nan 0.000 0.445 46 D N 5.443 125.784 120.400 -0.099 0.000 2.422 46 D HA 0.095 4.732 4.640 -0.005 0.000 0.227 46 D C 1.247 177.483 176.300 -0.106 0.000 1.190 46 D CA -0.227 53.715 54.000 -0.096 0.000 0.905 46 D CB 1.253 41.992 40.800 -0.101 0.000 1.034 46 D HN 0.432 nan 8.370 nan 0.000 0.507 47 V N 2.507 122.362 119.914 -0.098 0.000 2.660 47 V HA -0.255 3.862 4.120 -0.005 0.000 0.257 47 V C 1.854 177.882 176.094 -0.110 0.000 1.088 47 V CA 1.124 63.365 62.300 -0.098 0.000 1.106 47 V CB -0.555 31.184 31.823 -0.140 0.000 0.686 47 V HN 0.303 nan 8.190 nan 0.000 0.481 48 K N 0.789 121.125 120.400 -0.106 0.000 2.015 48 K HA -0.017 4.300 4.320 -0.005 0.000 0.215 48 K C 1.015 177.560 176.600 -0.091 0.000 1.027 48 K CA 1.186 57.419 56.287 -0.091 0.000 0.960 48 K CB -0.642 31.814 32.500 -0.074 0.000 0.798 48 K HN 0.431 nan 8.250 nan 0.000 0.447 49 D N 2.296 122.641 120.400 -0.091 0.000 2.688 49 D HA 0.008 4.645 4.640 -0.005 0.000 0.228 49 D C 0.904 177.114 176.300 -0.151 0.000 1.116 49 D CA -0.084 53.855 54.000 -0.102 0.000 1.023 49 D CB -0.450 40.301 40.800 -0.082 0.000 1.100 49 D HN 0.183 nan 8.370 nan 0.000 0.487 50 I N 0.573 121.032 120.570 -0.186 0.000 2.800 50 I HA -0.239 3.928 4.170 -0.005 0.000 0.266 50 I C 1.225 177.048 176.117 -0.489 0.000 1.249 50 I CA 0.774 61.892 61.300 -0.303 0.000 1.458 50 I CB -0.216 37.627 38.000 -0.260 0.000 1.093 50 I HN 0.310 nan 8.210 nan 0.000 0.466 51 C N 0.537 119.654 119.300 -0.305 0.000 2.634 51 C HA 0.014 4.471 4.460 -0.005 0.000 0.268 51 C C 2.520 177.449 174.990 -0.100 0.000 1.322 51 C CA 0.283 59.168 59.018 -0.221 0.000 1.737 51 C CB -0.528 27.140 27.740 -0.121 0.000 1.976 51 C HN 0.464 nan 8.230 nan 0.000 0.547 52 K N 0.912 121.238 120.400 -0.124 0.000 2.167 52 K HA 0.032 4.349 4.320 -0.005 0.000 0.203 52 K C 2.078 178.604 176.600 -0.122 0.000 1.052 52 K CA 1.539 57.773 56.287 -0.089 0.000 0.956 52 K CB -0.219 32.226 32.500 -0.092 0.000 0.735 52 K HN 0.332 nan 8.250 nan 0.000 0.451 53 S N 0.379 115.961 115.700 -0.195 0.000 2.345 53 S HA -0.058 4.409 4.470 -0.005 0.000 0.220 53 S C 1.536 175.915 174.600 -0.369 0.000 1.031 53 S CA 1.152 59.145 58.200 -0.345 0.000 0.996 53 S CB -0.432 62.571 63.200 -0.329 0.000 0.882 53 S HN 0.215 nan 8.310 nan 0.000 0.445 54 F N 2.244 122.046 119.950 -0.246 0.000 2.065 54 F HA -0.151 4.370 4.527 -0.010 0.000 0.298 54 F C 2.888 178.724 175.800 0.061 0.000 1.112 54 F CA 1.042 59.080 58.000 0.063 0.000 1.212 54 F CB -1.895 37.278 39.000 0.288 0.000 0.975 54 F HN 0.164 nan 8.300 nan 0.000 0.476 55 T N -0.042 114.665 114.554 0.256 0.000 2.737 55 T HA -0.247 4.100 4.350 -0.005 0.000 0.269 55 T C 1.790 176.481 174.700 -0.015 0.000 1.040 55 T CA 1.820 64.015 62.100 0.158 0.000 1.142 55 T CB -0.594 68.371 68.868 0.162 0.000 0.861 55 T HN 0.361 nan 8.240 nan 0.000 0.456 56 N N -0.162 118.484 118.700 -0.090 0.000 2.142 56 N HA 0.004 4.741 4.740 -0.005 0.000 0.186 56 N C 1.691 177.171 175.510 -0.051 0.000 1.023 56 N CA 0.914 53.899 53.050 -0.108 0.000 0.852 56 N CB -0.204 38.186 38.487 -0.162 0.000 0.998 56 N HN 0.399 nan 8.380 nan 0.000 0.424 57 F N 1.152 120.979 119.950 -0.205 0.000 2.134 57 F HA -0.212 4.307 4.527 -0.013 0.000 0.299 57 F C 2.941 178.429 175.800 -0.519 0.000 1.097 57 F CA 0.653 58.396 58.000 -0.427 0.000 1.264 57 F CB -0.366 38.139 39.000 -0.824 0.000 1.001 57 F HN 0.157 nan 8.300 nan 0.000 0.479 58 S N 0.404 115.957 115.700 -0.246 0.000 2.420 58 S HA -0.233 4.234 4.470 -0.005 0.000 0.237 58 S C 1.590 176.106 174.600 -0.140 0.000 1.023 58 S CA 1.186 59.284 58.200 -0.170 0.000 0.991 58 S CB -0.551 62.353 63.200 -0.495 0.000 0.792 58 S HN 0.410 nan 8.310 nan 0.000 0.488 59 K N 0.062 120.381 120.400 -0.137 0.000 2.366 59 K HA 0.168 4.485 4.320 -0.005 0.000 0.198 59 K C 1.493 178.002 176.600 -0.151 0.000 1.044 59 K CA 0.838 57.062 56.287 -0.105 0.000 0.973 59 K CB 0.060 32.514 32.500 -0.076 0.000 0.767 59 K HN 0.340 nan 8.250 nan 0.000 0.475 60 V N -0.660 119.097 119.914 -0.263 0.000 3.212 60 V HA -0.032 4.084 4.120 -0.005 0.000 0.244 60 V C 0.532 176.306 176.094 -0.532 0.000 1.151 60 V CA 0.699 62.714 62.300 -0.475 0.000 1.119 60 V CB 0.086 31.444 31.823 -0.775 0.000 0.838 60 V HN 0.145 nan 8.190 nan 0.000 0.470 61 Y N 0.741 120.946 120.300 -0.158 0.000 2.660 61 Y HA 0.628 5.173 4.550 -0.008 0.000 0.254 61 Y C 1.332 177.228 175.900 -0.008 0.000 1.176 61 Y CA -0.166 57.862 58.100 -0.120 0.000 1.195 61 Y CB 0.157 38.475 38.460 -0.237 0.000 1.190 61 Y HN 0.260 nan 8.280 nan 0.000 0.535 62 G N 1.120 109.985 108.800 0.108 0.000 2.697 62 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.240 62 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.240 62 G C -1.799 173.230 174.900 0.214 0.000 1.346 62 G CA -0.405 44.778 45.100 0.138 0.000 0.887 62 G HN 0.178 nan 8.290 nan 0.000 0.569 63 P HA 0.032 nan 4.420 nan 0.000 0.214 63 P C 0.807 178.169 177.300 0.104 0.000 1.163 63 P CA 1.874 65.101 63.100 0.212 0.000 0.889 63 P CB 0.020 31.846 31.700 0.209 0.000 0.790 64 V N -0.306 119.615 119.914 0.012 0.000 2.555 64 V HA 0.541 4.658 4.120 -0.005 0.000 0.302 64 V C -0.224 175.713 176.094 -0.262 0.000 1.038 64 V CA -0.604 61.473 62.300 -0.372 0.000 0.887 64 V CB 1.186 32.739 31.823 -0.450 0.000 0.991 64 V HN 0.044 nan 8.190 nan 0.000 0.434 65 F N 0.653 120.321 119.950 -0.471 0.000 2.789 65 F HA 0.888 5.411 4.527 -0.007 0.000 0.319 65 F C -0.648 174.855 175.800 -0.495 0.000 1.168 65 F CA -0.869 56.865 58.000 -0.443 0.000 0.934 65 F CB 1.735 40.552 39.000 -0.306 0.000 1.375 65 F HN 0.289 nan 8.300 nan 0.000 0.480 66 T N 1.724 116.169 114.554 -0.182 0.000 2.886 66 T HA 0.669 5.016 4.350 -0.005 0.000 0.292 66 T C -0.932 173.636 174.700 -0.221 0.000 1.012 66 T CA -0.576 61.340 62.100 -0.305 0.000 0.982 66 T CB 1.694 70.343 68.868 -0.366 0.000 1.018 66 T HN 1.068 nan 8.240 nan 0.000 0.451 67 V N 0.435 120.212 119.914 -0.227 0.000 3.074 67 V HA 0.799 4.916 4.120 -0.005 0.000 0.314 67 V C -1.914 174.059 176.094 -0.201 0.000 1.117 67 V CA -1.150 61.094 62.300 -0.092 0.000 1.014 67 V CB 1.743 33.646 31.823 0.133 0.000 1.057 67 V HN 0.834 nan 8.190 nan 0.000 0.438 68 Y N 1.186 121.500 120.300 0.023 0.000 2.326 68 Y HA 0.630 5.176 4.550 -0.007 0.000 0.331 68 Y C -0.571 175.351 175.900 0.036 0.000 0.962 68 Y CA -0.573 57.560 58.100 0.056 0.000 1.167 68 Y CB 1.945 40.405 38.460 0.001 0.000 1.148 68 Y HN 0.618 nan 8.280 nan 0.000 0.463 69 F N 3.341 123.379 119.950 0.146 0.000 2.384 69 F HA 0.448 4.979 4.527 0.005 0.000 0.359 69 F C 1.109 176.908 175.800 -0.001 0.000 1.143 69 F CA 0.396 58.462 58.000 0.109 0.000 1.216 69 F CB 0.167 39.212 39.000 0.075 0.000 1.512 69 F HN 0.842 nan 8.300 nan 0.000 0.573 70 G N 2.727 111.593 108.800 0.109 0.000 2.523 70 G HA2 -0.383 3.574 3.960 -0.005 0.000 0.271 70 G HA3 -0.383 3.574 3.960 -0.005 0.000 0.271 70 G C 0.546 175.449 174.900 0.006 0.000 1.146 70 G CA 0.197 45.236 45.100 -0.103 0.000 0.961 70 G HN 0.389 nan 8.290 nan 0.000 0.549 71 M N 2.675 122.240 119.600 -0.057 0.000 2.453 71 M HA 0.345 4.821 4.480 -0.005 0.000 0.239 71 M C 0.266 176.636 176.300 0.117 0.000 1.151 71 M CA -0.058 55.257 55.300 0.025 0.000 0.989 71 M CB -0.061 32.525 32.600 -0.023 0.000 1.548 71 M HN 0.373 nan 8.290 nan 0.000 0.479 72 N N 0.802 119.587 118.700 0.142 0.000 2.400 72 N HA 0.455 5.192 4.740 -0.005 0.000 0.288 72 N C -2.799 172.796 175.510 0.141 0.000 1.024 72 N CA -1.394 51.729 53.050 0.122 0.000 0.894 72 N CB 1.274 39.791 38.487 0.050 0.000 1.173 72 N HN -0.050 nan 8.380 nan 0.000 0.487 73 P HA 0.470 nan 4.420 nan 0.000 0.292 73 P C -0.451 176.724 177.300 -0.208 0.000 1.283 73 P CA -0.296 62.590 63.100 -0.356 0.000 0.835 73 P CB 1.347 32.855 31.700 -0.319 0.000 1.017 74 I N 2.233 122.660 120.570 -0.239 0.000 2.478 74 I HA 0.278 4.445 4.170 -0.005 0.000 0.287 74 I C -0.605 175.367 176.117 -0.242 0.000 1.042 74 I CA -1.112 60.111 61.300 -0.128 0.000 1.067 74 I CB 2.441 40.470 38.000 0.048 0.000 1.233 74 I HN 0.044 nan 8.210 nan 0.000 0.431 75 V N 8.348 128.120 119.914 -0.238 0.000 2.370 75 V HA 0.452 4.569 4.120 -0.005 0.000 0.279 75 V C -0.376 175.443 176.094 -0.459 0.000 1.029 75 V CA -0.224 61.832 62.300 -0.406 0.000 0.870 75 V CB 1.729 33.343 31.823 -0.348 0.000 0.984 75 V HN 0.420 nan 8.190 nan 0.000 0.451 76 V N 8.036 127.446 119.914 -0.839 0.000 2.394 76 V HA 0.496 4.613 4.120 -0.005 0.000 0.282 76 V C -0.377 175.124 176.094 -0.988 0.000 1.031 76 V CA -0.377 61.407 62.300 -0.861 0.000 0.881 76 V CB 1.235 32.240 31.823 -1.364 0.000 0.982 76 V HN 0.747 nan 8.190 nan 0.000 0.451 77 F N 3.958 123.638 119.950 -0.450 0.000 2.388 77 F HA 0.461 4.985 4.527 -0.004 0.000 0.358 77 F C 0.288 176.015 175.800 -0.121 0.000 1.122 77 F CA -0.351 57.454 58.000 -0.325 0.000 1.056 77 F CB 1.006 39.772 39.000 -0.390 0.000 1.155 77 F HN 0.537 nan 8.300 nan 0.000 0.461 78 H N 2.830 121.897 119.070 -0.005 0.000 2.708 78 H HA 0.650 5.203 4.556 -0.005 0.000 0.320 78 H C -0.288 175.119 175.328 0.131 0.000 0.991 78 H CA -0.362 55.748 56.048 0.103 0.000 1.243 78 H CB 1.196 31.074 29.762 0.194 0.000 1.446 78 H HN 0.843 nan 8.280 nan 0.000 0.502 79 G N 3.825 112.600 108.800 -0.041 0.000 2.402 79 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.666 79 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.666 79 G C -0.421 174.515 174.900 0.061 0.000 1.402 79 G CA -0.172 44.968 45.100 0.066 0.000 0.920 79 G HN 0.534 nan 8.290 nan 0.000 0.651 80 Y N 0.758 121.031 120.300 -0.045 0.000 2.097 80 Y HA -0.115 4.432 4.550 -0.005 0.000 0.282 80 Y C 2.655 178.480 175.900 -0.126 0.000 1.152 80 Y CA 2.887 60.870 58.100 -0.195 0.000 1.136 80 Y CB 0.004 38.178 38.460 -0.476 0.000 0.975 80 Y HN 0.616 nan 8.280 nan 0.000 0.498 81 E N 0.681 120.764 120.200 -0.194 0.000 2.033 81 E HA -0.293 4.054 4.350 -0.005 0.000 0.199 81 E C 2.440 178.967 176.600 -0.121 0.000 1.011 81 E CA 1.467 57.742 56.400 -0.208 0.000 0.815 81 E CB -1.143 28.555 29.700 -0.004 0.000 0.755 81 E HN 0.575 nan 8.360 nan 0.000 0.451 82 A N 1.166 124.014 122.820 0.045 0.000 1.841 82 A HA -0.179 4.137 4.320 -0.005 0.000 0.216 82 A C 2.708 180.305 177.584 0.022 0.000 1.199 82 A CA 2.116 54.280 52.037 0.211 0.000 0.621 82 A CB -1.020 18.145 19.000 0.273 0.000 0.835 82 A HN 0.140 nan 8.150 nan 0.000 0.445 83 V N 0.766 120.625 119.914 -0.092 0.000 2.324 83 V HA -0.321 3.796 4.120 -0.005 0.000 0.250 83 V C 2.616 178.515 176.094 -0.327 0.000 1.060 83 V CA 2.524 64.685 62.300 -0.232 0.000 1.042 83 V CB -0.744 30.989 31.823 -0.149 0.000 0.650 83 V HN 0.660 nan 8.190 nan 0.000 0.450 84 K N 0.114 120.284 120.400 -0.383 0.000 2.001 84 K HA -0.251 4.066 4.320 -0.005 0.000 0.208 84 K C 2.276 178.708 176.600 -0.280 0.000 1.048 84 K CA 2.078 58.116 56.287 -0.416 0.000 0.932 84 K CB -0.195 31.854 32.500 -0.751 0.000 0.715 84 K HN 0.594 nan 8.250 nan 0.000 0.437 85 E N -0.077 120.005 120.200 -0.196 0.000 2.070 85 E HA -0.229 4.118 4.350 -0.005 0.000 0.197 85 E C 1.775 178.342 176.600 -0.055 0.000 1.004 85 E CA 1.414 57.782 56.400 -0.053 0.000 0.805 85 E CB -0.135 29.605 29.700 0.067 0.000 0.744 85 E HN 0.423 nan 8.360 nan 0.000 0.451 86 A N 0.347 122.997 122.820 -0.284 0.000 1.841 86 A HA -0.138 4.179 4.320 -0.005 0.000 0.214 86 A C 2.057 179.113 177.584 -0.880 0.000 1.195 86 A CA 1.277 52.695 52.037 -1.032 0.000 0.611 86 A CB -0.589 17.174 19.000 -2.062 0.000 0.835 86 A HN 0.267 nan 8.150 nan 0.000 0.443 87 L N -0.307 120.529 121.223 -0.645 0.000 2.240 87 L HA -0.032 4.305 4.340 -0.005 0.000 0.211 87 L C 2.114 178.878 176.870 -0.176 0.000 1.106 87 L CA 0.949 55.551 54.840 -0.397 0.000 0.793 87 L CB -0.318 41.526 42.059 -0.359 0.000 0.927 87 L HN 0.344 nan 8.230 nan 0.000 0.446 88 I N -0.965 119.514 120.570 -0.152 0.000 2.731 88 I HA -0.055 4.112 4.170 -0.005 0.000 0.235 88 I C 1.956 178.057 176.117 -0.026 0.000 1.064 88 I CA 0.675 61.935 61.300 -0.066 0.000 1.439 88 I CB -1.223 36.736 38.000 -0.068 0.000 1.255 88 I HN 0.157 nan 8.210 nan 0.000 0.446 89 D N 1.492 121.870 120.400 -0.036 0.000 2.106 89 D HA -0.206 4.430 4.640 -0.005 0.000 0.191 89 D C 1.128 177.461 176.300 0.054 0.000 0.997 89 D CA 1.606 55.607 54.000 0.002 0.000 0.834 89 D CB -0.628 40.164 40.800 -0.014 0.000 0.956 89 D HN 0.361 nan 8.370 nan 0.000 0.448 90 N N 0.002 118.763 118.700 0.101 0.000 2.451 90 N HA 0.241 4.978 4.740 -0.005 0.000 0.264 90 N C 1.372 177.049 175.510 0.278 0.000 1.167 90 N CA -0.084 53.104 53.050 0.229 0.000 0.898 90 N CB 0.842 39.595 38.487 0.444 0.000 1.176 90 N HN 0.083 nan 8.380 nan 0.000 0.507 91 G N 1.162 110.042 108.800 0.134 0.000 2.586 91 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.218 91 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.218 91 G C 1.402 176.387 174.900 0.142 0.000 1.216 91 G CA 0.631 45.800 45.100 0.115 0.000 0.786 91 G HN 0.286 nan 8.290 nan 0.000 0.583 92 E N 0.528 120.798 120.200 0.117 0.000 2.147 92 E HA -0.181 4.166 4.350 -0.005 0.000 0.199 92 E C 2.534 179.169 176.600 0.057 0.000 1.005 92 E CA 1.554 58.014 56.400 0.100 0.000 0.810 92 E CB -0.089 29.661 29.700 0.084 0.000 0.736 92 E HN 0.504 nan 8.360 nan 0.000 0.460 93 E N -0.866 119.357 120.200 0.038 0.000 2.107 93 E HA -0.070 4.277 4.350 -0.005 0.000 0.191 93 E C 1.447 177.930 176.600 -0.195 0.000 0.982 93 E CA 0.648 56.988 56.400 -0.100 0.000 0.809 93 E CB -0.196 29.401 29.700 -0.171 0.000 0.756 93 E HN 0.228 nan 8.360 nan 0.000 0.459 94 F N 0.292 120.192 119.950 -0.084 0.000 2.732 94 F HA 0.089 4.612 4.527 -0.006 0.000 0.303 94 F C 1.282 177.024 175.800 -0.096 0.000 1.110 94 F CA 0.047 57.960 58.000 -0.145 0.000 1.355 94 F CB 0.231 39.066 39.000 -0.276 0.000 1.081 94 F HN -0.099 nan 8.300 nan 0.000 0.565 95 S N -0.821 114.920 115.700 0.069 0.000 2.840 95 S HA 0.272 4.739 4.470 -0.005 0.000 0.235 95 S C 1.108 175.537 174.600 -0.285 0.000 0.968 95 S CA -0.146 58.034 58.200 -0.034 0.000 1.026 95 S CB -0.864 62.343 63.200 0.011 0.000 0.788 95 S HN 0.192 nan 8.310 nan 0.000 0.487 96 G N 1.119 109.835 108.800 -0.140 0.000 2.516 96 G HA2 0.595 4.552 3.960 -0.005 0.000 0.276 96 G HA3 0.595 4.552 3.960 -0.005 0.000 0.276 96 G C -0.346 174.399 174.900 -0.260 0.000 1.390 96 G CA -1.031 43.940 45.100 -0.215 0.000 1.050 96 G HN 0.676 nan 8.290 nan 0.000 0.519 97 R N -2.461 117.885 120.500 -0.257 0.000 2.687 97 R HA 0.503 4.840 4.340 -0.005 0.000 0.265 97 R C -0.643 175.542 176.300 -0.191 0.000 1.048 97 R CA -0.045 55.864 56.100 -0.317 0.000 0.884 97 R CB 0.619 30.678 30.300 -0.400 0.000 1.258 97 R HN 0.960 nan 8.270 nan 0.000 0.469 98 G N 1.959 110.654 108.800 -0.174 0.000 2.329 98 G HA2 0.423 4.379 3.960 -0.005 0.000 0.309 98 G HA3 0.423 4.379 3.960 -0.005 0.000 0.309 98 G C -1.121 173.727 174.900 -0.087 0.000 1.110 98 G CA -0.496 44.540 45.100 -0.107 0.000 0.923 98 G HN 0.637 nan 8.290 nan 0.000 0.430 99 N N 0.724 119.382 118.700 -0.070 0.000 2.310 99 N HA 0.439 5.176 4.740 -0.005 0.000 0.292 99 N C -0.189 175.297 175.510 -0.041 0.000 1.049 99 N CA -0.681 52.338 53.050 -0.051 0.000 0.849 99 N CB 1.986 40.447 38.487 -0.042 0.000 1.532 99 N HN 0.511 nan 8.380 nan 0.000 0.479 100 S N 1.698 117.378 115.700 -0.034 0.000 2.693 100 S HA 0.364 4.831 4.470 -0.005 0.000 0.276 100 S C -1.871 172.727 174.600 -0.003 0.000 1.192 100 S CA -1.057 57.129 58.200 -0.024 0.000 0.994 100 S CB 1.594 64.777 63.200 -0.028 0.000 1.012 100 S HN 0.334 nan 8.310 nan 0.000 0.550 101 P HA -0.013 nan 4.420 nan 0.000 0.215 101 P C 1.335 178.658 177.300 0.038 0.000 1.157 101 P CA 1.054 64.169 63.100 0.025 0.000 0.863 101 P CB -0.050 31.671 31.700 0.035 0.000 0.787 102 I N -0.431 120.165 120.570 0.043 0.000 2.090 102 I HA -0.267 3.900 4.170 -0.005 0.000 0.236 102 I C 2.441 178.583 176.117 0.042 0.000 1.064 102 I CA 2.131 63.464 61.300 0.055 0.000 1.324 102 I CB -0.958 37.075 38.000 0.054 0.000 1.044 102 I HN 0.033 nan 8.210 nan 0.000 0.399 103 S N 0.115 115.831 115.700 0.026 0.000 2.400 103 S HA -0.308 4.159 4.470 -0.005 0.000 0.232 103 S C 1.928 176.543 174.600 0.026 0.000 1.025 103 S CA 1.425 59.639 58.200 0.024 0.000 0.993 103 S CB -0.598 62.608 63.200 0.010 0.000 0.808 103 S HN 0.441 nan 8.310 nan 0.000 0.478 104 Q N 0.941 120.754 119.800 0.021 0.000 2.167 104 Q HA 0.053 4.390 4.340 -0.005 0.000 0.202 104 Q C 2.424 178.443 176.000 0.031 0.000 0.970 104 Q CA 1.066 56.882 55.803 0.022 0.000 0.855 104 Q CB -0.082 28.665 28.738 0.016 0.000 0.911 104 Q HN 0.622 nan 8.270 nan 0.000 0.438 105 R N -0.138 120.385 120.500 0.038 0.000 2.062 105 R HA -0.087 4.250 4.340 -0.005 0.000 0.229 105 R C 2.008 178.331 176.300 0.039 0.000 1.128 105 R CA 1.215 57.342 56.100 0.045 0.000 0.960 105 R CB -0.157 30.182 30.300 0.065 0.000 0.855 105 R HN 0.280 nan 8.270 nan 0.000 0.432 106 I N 0.131 120.724 120.570 0.038 0.000 2.060 106 I HA -0.297 3.870 4.170 -0.005 0.000 0.233 106 I C 2.446 178.587 176.117 0.039 0.000 1.054 106 I CA 2.053 63.374 61.300 0.034 0.000 1.318 106 I CB -0.688 37.335 38.000 0.038 0.000 1.054 106 I HN 0.339 nan 8.210 nan 0.000 0.395 107 T N -1.926 112.655 114.554 0.045 0.000 3.035 107 T HA -0.072 4.275 4.350 -0.005 0.000 0.268 107 T C 1.020 175.747 174.700 0.045 0.000 1.109 107 T CA 0.487 62.617 62.100 0.051 0.000 1.119 107 T CB -0.302 68.599 68.868 0.054 0.000 0.900 107 T HN 0.319 nan 8.240 nan 0.000 0.503 108 K N 0.638 121.061 120.400 0.038 0.000 3.069 108 K HA -0.184 4.133 4.320 -0.005 0.000 0.267 108 K C 1.069 177.690 176.600 0.035 0.000 1.082 108 K CA 0.258 56.565 56.287 0.034 0.000 0.782 108 K CB -2.017 30.503 32.500 0.034 0.000 1.230 108 K HN 0.828 nan 8.250 nan 0.000 0.488 109 G N -0.623 108.198 108.800 0.035 0.000 2.184 109 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.264 109 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.264 109 G C 0.327 175.258 174.900 0.051 0.000 0.975 109 G CA 0.684 45.806 45.100 0.036 0.000 0.642 109 G HN 0.239 nan 8.290 nan 0.000 0.536 110 L N -0.308 120.949 121.223 0.057 0.000 2.600 110 L HA 0.636 4.973 4.340 -0.005 0.000 0.221 110 L C 1.940 178.864 176.870 0.089 0.000 1.197 110 L CA 0.463 55.344 54.840 0.069 0.000 0.838 110 L CB -0.109 41.988 42.059 0.063 0.000 1.474 110 L HN 1.133 nan 8.230 nan 0.000 0.514 111 G N -0.454 108.406 108.800 0.101 0.000 2.539 111 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.256 111 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.256 111 G C 0.298 175.297 174.900 0.166 0.000 1.233 111 G CA 0.303 45.477 45.100 0.122 0.000 0.936 111 G HN 0.561 nan 8.290 nan 0.000 0.571 112 I N -0.104 120.572 120.570 0.175 0.000 3.570 112 I HA 0.203 4.370 4.170 -0.005 0.000 0.270 112 I C 2.701 178.976 176.117 0.264 0.000 1.162 112 I CA 0.372 61.824 61.300 0.253 0.000 1.413 112 I CB -0.246 37.879 38.000 0.208 0.000 1.437 112 I HN 0.464 nan 8.210 nan 0.000 0.457 113 I N 1.576 122.241 120.570 0.159 0.000 2.151 113 I HA -0.308 3.859 4.170 -0.005 0.000 0.243 113 I C 2.527 178.669 176.117 0.042 0.000 1.080 113 I CA 2.184 63.542 61.300 0.096 0.000 1.339 113 I CB -0.431 37.610 38.000 0.068 0.000 1.039 113 I HN 0.295 nan 8.210 nan 0.000 0.409 114 S N -0.197 115.536 115.700 0.056 0.000 2.456 114 S HA 0.051 4.518 4.470 -0.005 0.000 0.224 114 S C 1.201 175.814 174.600 0.021 0.000 1.035 114 S CA 0.045 58.258 58.200 0.022 0.000 0.940 114 S CB -0.594 62.628 63.200 0.036 0.000 0.799 114 S HN 0.499 nan 8.310 nan 0.000 0.508 115 S N 2.413 118.162 115.700 0.082 0.000 2.580 115 S HA 0.358 4.825 4.470 -0.005 0.000 0.261 115 S C -0.159 174.479 174.600 0.063 0.000 1.366 115 S CA -0.434 57.827 58.200 0.102 0.000 0.996 115 S CB 0.087 63.391 63.200 0.174 0.000 0.902 115 S HN 0.424 nan 8.310 nan 0.000 0.566 116 N N -0.922 117.824 118.700 0.077 0.000 2.525 116 N HA 0.606 5.343 4.740 -0.005 0.000 0.270 116 N C 0.533 176.122 175.510 0.131 0.000 1.321 116 N CA 0.344 53.410 53.050 0.027 0.000 0.797 116 N CB 1.543 40.001 38.487 -0.049 0.000 1.529 116 N HN 1.072 nan 8.380 nan 0.000 0.491 117 G N 1.710 110.590 108.800 0.134 0.000 2.596 117 G HA2 -0.393 3.564 3.960 -0.005 0.000 0.295 117 G HA3 -0.393 3.564 3.960 -0.005 0.000 0.295 117 G C 0.949 175.975 174.900 0.210 0.000 1.240 117 G CA 1.100 46.296 45.100 0.160 0.000 0.985 117 G HN 0.780 nan 8.290 nan 0.000 0.555 118 K N 0.584 121.054 120.400 0.116 0.000 2.152 118 K HA -0.130 4.187 4.320 -0.005 0.000 0.206 118 K C 2.364 178.994 176.600 0.049 0.000 1.048 118 K CA 1.824 58.155 56.287 0.073 0.000 0.933 118 K CB -0.123 32.398 32.500 0.034 0.000 0.721 118 K HN 0.425 nan 8.250 nan 0.000 0.447 119 R N 0.697 121.237 120.500 0.067 0.000 2.073 119 R HA -0.155 4.182 4.340 -0.005 0.000 0.234 119 R C 1.996 178.354 176.300 0.098 0.000 1.134 119 R CA 1.747 57.870 56.100 0.039 0.000 0.952 119 R CB -0.771 29.567 30.300 0.064 0.000 0.850 119 R HN 0.513 nan 8.270 nan 0.000 0.433 120 W N 1.514 122.813 121.300 -0.001 0.000 2.352 120 W HA -0.164 4.494 4.660 -0.004 0.000 0.322 120 W C 1.602 178.145 176.519 0.040 0.000 1.208 120 W CA 2.007 59.366 57.345 0.025 0.000 1.286 120 W CB -0.398 29.076 29.460 0.024 0.000 1.167 120 W HN 0.021 nan 8.180 nan 0.000 0.469 121 K N -0.131 120.206 120.400 -0.105 0.000 2.074 121 K HA -0.232 4.085 4.320 -0.005 0.000 0.209 121 K C 1.961 178.443 176.600 -0.197 0.000 1.048 121 K CA 1.894 57.989 56.287 -0.321 0.000 0.926 121 K CB -0.477 31.982 32.500 -0.069 0.000 0.713 121 K HN 0.230 nan 8.250 nan 0.000 0.444 122 E N 0.689 120.831 120.200 -0.096 0.000 2.017 122 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 122 E C 2.157 178.752 176.600 -0.008 0.000 0.997 122 E CA 1.038 57.396 56.400 -0.069 0.000 0.804 122 E CB -0.099 29.473 29.700 -0.212 0.000 0.757 122 E HN 0.213 nan 8.360 nan 0.000 0.448 123 I N 0.879 121.411 120.570 -0.062 0.000 2.113 123 I HA -0.262 3.905 4.170 -0.005 0.000 0.238 123 I C 2.713 178.932 176.117 0.169 0.000 1.070 123 I CA 1.145 62.519 61.300 0.124 0.000 1.332 123 I CB -1.183 36.901 38.000 0.139 0.000 1.044 123 I HN 0.110 nan 8.210 nan 0.000 0.402 124 R N 0.978 121.436 120.500 -0.070 0.000 2.136 124 R HA -0.249 4.088 4.340 -0.005 0.000 0.242 124 R C 2.588 178.855 176.300 -0.054 0.000 1.131 124 R CA 2.123 58.131 56.100 -0.154 0.000 0.937 124 R CB -0.469 29.470 30.300 -0.603 0.000 0.863 124 R HN 0.177 nan 8.270 nan 0.000 0.435 125 R N -0.529 119.923 120.500 -0.080 0.000 2.103 125 R HA -0.210 4.127 4.340 -0.005 0.000 0.242 125 R C 2.266 178.602 176.300 0.061 0.000 1.142 125 R CA 2.136 58.224 56.100 -0.020 0.000 0.960 125 R CB -0.542 29.751 30.300 -0.012 0.000 0.858 125 R HN 0.401 nan 8.270 nan 0.000 0.439 126 F N 1.109 121.085 119.950 0.044 0.000 2.102 126 F HA -0.195 4.329 4.527 -0.005 0.000 0.298 126 F C 2.365 178.188 175.800 0.037 0.000 1.105 126 F CA 1.897 59.911 58.000 0.024 0.000 1.239 126 F CB -0.200 38.852 39.000 0.086 0.000 0.991 126 F HN -0.018 nan 8.300 nan 0.000 0.474 127 S N 1.399 117.196 115.700 0.161 0.000 2.353 127 S HA -0.228 4.239 4.470 -0.005 0.000 0.222 127 S C 2.062 176.684 174.600 0.038 0.000 1.035 127 S CA 1.766 60.099 58.200 0.221 0.000 1.025 127 S CB -0.850 62.571 63.200 0.368 0.000 0.902 127 S HN 0.397 nan 8.310 nan 0.000 0.440 128 L N 1.319 122.540 121.223 -0.003 0.000 2.043 128 L HA -0.187 4.150 4.340 -0.005 0.000 0.212 128 L C 3.068 179.883 176.870 -0.091 0.000 1.075 128 L CA 1.734 56.550 54.840 -0.041 0.000 0.752 128 L CB -1.327 40.705 42.059 -0.046 0.000 0.891 128 L HN 0.546 nan 8.230 nan 0.000 0.432 129 T N -4.885 109.576 114.554 -0.155 0.000 2.857 129 T HA -0.145 4.202 4.350 -0.005 0.000 0.266 129 T C 1.757 176.318 174.700 -0.232 0.000 1.048 129 T CA 1.602 63.595 62.100 -0.179 0.000 1.139 129 T CB -0.597 68.155 68.868 -0.193 0.000 0.874 129 T HN 0.214 nan 8.240 nan 0.000 0.455 130 T N 2.103 116.423 114.554 -0.390 0.000 2.915 130 T HA 0.215 4.562 4.350 -0.005 0.000 0.269 130 T C 1.478 176.113 174.700 -0.109 0.000 1.071 130 T CA 0.639 62.516 62.100 -0.372 0.000 1.132 130 T CB -0.345 68.080 68.868 -0.739 0.000 0.878 130 T HN 0.311 nan 8.240 nan 0.000 0.479 131 L N 1.003 122.202 121.223 -0.040 0.000 2.672 131 L HA 0.175 4.512 4.340 -0.005 0.000 0.236 131 L C 0.829 177.667 176.870 -0.054 0.000 1.186 131 L CA -0.077 54.759 54.840 -0.007 0.000 0.977 131 L CB -0.117 41.948 42.059 0.010 0.000 1.203 131 L HN 0.043 nan 8.230 nan 0.000 0.448 132 R N -0.052 120.411 120.500 -0.062 0.000 2.531 132 R HA 0.045 4.382 4.340 -0.005 0.000 0.273 132 R C 0.875 177.136 176.300 -0.065 0.000 1.070 132 R CA -0.355 55.714 56.100 -0.052 0.000 1.112 132 R CB 0.626 30.909 30.300 -0.030 0.000 1.049 132 R HN -0.041 nan 8.270 nan 0.000 0.508 133 N N 1.121 119.769 118.700 -0.087 0.000 2.096 133 N HA -0.221 4.516 4.740 -0.005 0.000 0.195 133 N C 0.195 175.486 175.510 -0.365 0.000 1.017 133 N CA 1.859 54.774 53.050 -0.225 0.000 0.870 133 N CB 0.016 38.361 38.487 -0.237 0.000 1.024 133 N HN 0.467 nan 8.380 nan 0.000 0.434 134 F N -1.611 118.314 119.950 -0.041 0.000 2.855 134 F HA 0.447 4.971 4.527 -0.005 0.000 0.317 134 F C 1.556 177.327 175.800 -0.049 0.000 1.169 134 F CA -0.379 57.598 58.000 -0.037 0.000 1.299 134 F CB 0.650 39.630 39.000 -0.033 0.000 0.962 134 F HN 0.007 nan 8.300 nan 0.000 0.506 135 G N -0.490 108.340 108.800 0.049 0.000 3.314 135 G HA2 0.119 4.076 3.960 -0.005 0.000 0.238 135 G HA3 0.119 4.076 3.960 -0.005 0.000 0.238 135 G C 1.012 175.885 174.900 -0.045 0.000 1.184 135 G CA 0.091 45.181 45.100 -0.018 0.000 0.806 135 G HN 0.319 nan 8.290 nan 0.000 0.536 136 M N -0.442 119.157 119.600 -0.001 0.000 2.260 136 M HA 0.322 4.799 4.480 -0.005 0.000 0.326 136 M C 0.908 177.229 176.300 0.035 0.000 0.930 136 M CA 0.560 55.863 55.300 0.005 0.000 1.051 136 M CB 1.679 34.289 32.600 0.017 0.000 1.748 136 M HN 0.310 nan 8.290 nan 0.000 0.606 137 G N 0.761 109.599 108.800 0.064 0.000 2.247 137 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.229 137 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.229 137 G C -0.521 174.459 174.900 0.132 0.000 1.345 137 G CA -0.680 44.466 45.100 0.077 0.000 1.100 137 G HN 0.060 nan 8.290 nan 0.000 0.473 138 K N 0.130 120.593 120.400 0.104 0.000 2.217 138 K HA 0.133 4.450 4.320 -0.005 0.000 0.202 138 K C 1.574 178.271 176.600 0.161 0.000 1.051 138 K CA 0.846 57.211 56.287 0.130 0.000 0.952 138 K CB 0.061 32.605 32.500 0.074 0.000 0.736 138 K HN 0.374 nan 8.250 nan 0.000 0.453 139 R N 1.855 122.408 120.500 0.088 0.000 2.230 139 R HA 0.119 4.455 4.340 -0.005 0.000 0.337 139 R C -0.674 175.585 176.300 -0.068 0.000 1.063 139 R CA -0.158 55.959 56.100 0.029 0.000 0.935 139 R CB 0.432 30.739 30.300 0.011 0.000 1.121 139 R HN 0.144 nan 8.270 nan 0.000 0.486 140 S N 3.895 119.468 115.700 -0.212 0.000 2.558 140 S HA -0.020 4.447 4.470 -0.005 0.000 0.287 140 S C 1.649 176.062 174.600 -0.311 0.000 1.321 140 S CA -0.489 57.378 58.200 -0.555 0.000 1.048 140 S CB 0.566 63.182 63.200 -0.972 0.000 0.844 140 S HN 0.661 nan 8.310 nan 0.000 0.512 141 I N 1.148 121.536 120.570 -0.304 0.000 2.286 141 I HA -0.177 3.989 4.170 -0.005 0.000 0.248 141 I C 2.768 178.784 176.117 -0.168 0.000 1.115 141 I CA 1.846 63.034 61.300 -0.187 0.000 1.392 141 I CB -0.573 37.328 38.000 -0.164 0.000 1.065 141 I HN 0.910 nan 8.210 nan 0.000 0.418 142 E N 1.413 121.488 120.200 -0.207 0.000 2.085 142 E HA -0.330 4.017 4.350 -0.005 0.000 0.194 142 E C 1.731 178.272 176.600 -0.099 0.000 0.994 142 E CA 2.071 58.384 56.400 -0.145 0.000 0.801 142 E CB -0.057 29.558 29.700 -0.143 0.000 0.743 142 E HN 0.437 nan 8.360 nan 0.000 0.453 143 D N -0.458 119.875 120.400 -0.112 0.000 2.149 143 D HA -0.165 4.472 4.640 -0.005 0.000 0.198 143 D C 2.073 178.351 176.300 -0.036 0.000 0.990 143 D CA 1.303 55.267 54.000 -0.059 0.000 0.839 143 D CB 0.124 40.889 40.800 -0.058 0.000 0.948 143 D HN 0.124 nan 8.370 nan 0.000 0.460 144 R N -0.367 120.102 120.500 -0.051 0.000 2.075 144 R HA -0.066 4.271 4.340 -0.005 0.000 0.232 144 R C 2.406 178.712 176.300 0.010 0.000 1.126 144 R CA 1.079 57.165 56.100 -0.023 0.000 0.963 144 R CB -0.365 29.912 30.300 -0.038 0.000 0.858 144 R HN 0.150 nan 8.270 nan 0.000 0.435 145 V N 1.439 121.342 119.914 -0.018 0.000 2.295 145 V HA -0.264 3.853 4.120 -0.005 0.000 0.246 145 V C 2.314 178.458 176.094 0.082 0.000 1.049 145 V CA 1.759 64.056 62.300 -0.006 0.000 1.024 145 V CB -0.575 31.156 31.823 -0.154 0.000 0.648 145 V HN 0.349 nan 8.190 nan 0.000 0.447 146 Q N -0.266 119.559 119.800 0.042 0.000 2.077 146 Q HA -0.300 4.037 4.340 -0.005 0.000 0.206 146 Q C 2.386 178.460 176.000 0.123 0.000 0.989 146 Q CA 2.156 58.008 55.803 0.081 0.000 0.853 146 Q CB -0.270 28.493 28.738 0.042 0.000 0.907 146 Q HN 0.748 nan 8.270 nan 0.000 0.418 147 E N 0.762 121.013 120.200 0.085 0.000 2.058 147 E HA -0.274 4.073 4.350 -0.005 0.000 0.194 147 E C 1.795 178.481 176.600 0.143 0.000 0.997 147 E CA 1.349 57.800 56.400 0.084 0.000 0.801 147 E CB 0.076 29.795 29.700 0.032 0.000 0.746 147 E HN 0.195 nan 8.360 nan 0.000 0.450 148 E N 0.112 120.409 120.200 0.163 0.000 2.150 148 E HA -0.106 4.241 4.350 -0.005 0.000 0.193 148 E C 1.675 178.428 176.600 0.255 0.000 0.985 148 E CA 1.203 57.723 56.400 0.201 0.000 0.814 148 E CB -0.215 29.654 29.700 0.281 0.000 0.752 148 E HN 0.376 nan 8.360 nan 0.000 0.466 149 A N 0.114 123.152 122.820 0.364 0.000 1.930 149 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 149 A C 2.217 179.918 177.584 0.196 0.000 1.175 149 A CA 1.706 53.948 52.037 0.341 0.000 0.627 149 A CB -0.852 18.363 19.000 0.359 0.000 0.815 149 A HN 0.491 nan 8.150 nan 0.000 0.443 150 H N -0.540 118.597 119.070 0.111 0.000 2.326 150 H HA -0.144 4.409 4.556 -0.005 0.000 0.301 150 H C 2.122 177.498 175.328 0.080 0.000 1.081 150 H CA 2.050 58.145 56.048 0.078 0.000 1.334 150 H CB -0.193 29.603 29.762 0.056 0.000 1.385 150 H HN 0.485 nan 8.280 nan 0.000 0.504 151 C N 0.768 120.158 119.300 0.150 0.000 2.425 151 C HA -0.135 4.322 4.460 -0.005 0.000 0.277 151 C C 2.962 178.042 174.990 0.150 0.000 1.280 151 C CA 0.740 59.841 59.018 0.139 0.000 1.744 151 C CB -1.202 26.602 27.740 0.107 0.000 1.989 151 C HN 0.514 nan 8.230 nan 0.000 0.491 152 L N 0.754 122.020 121.223 0.073 0.000 2.017 152 L HA -0.080 4.257 4.340 -0.005 0.000 0.208 152 L C 2.538 179.335 176.870 -0.121 0.000 1.073 152 L CA 1.814 56.604 54.840 -0.083 0.000 0.745 152 L CB -0.790 41.126 42.059 -0.239 0.000 0.894 152 L HN 0.176 nan 8.230 nan 0.000 0.432 153 V N 0.760 120.643 119.914 -0.051 0.000 2.332 153 V HA -0.338 3.779 4.120 -0.005 0.000 0.248 153 V C 2.684 178.792 176.094 0.023 0.000 1.055 153 V CA 2.098 64.425 62.300 0.046 0.000 1.038 153 V CB -0.781 31.064 31.823 0.037 0.000 0.651 153 V HN 0.773 nan 8.190 nan 0.000 0.450 154 E N -0.251 119.894 120.200 -0.091 0.000 2.051 154 E HA -0.277 4.069 4.350 -0.005 0.000 0.192 154 E C 1.951 178.531 176.600 -0.033 0.000 0.991 154 E CA 1.617 57.979 56.400 -0.063 0.000 0.799 154 E CB -0.378 29.276 29.700 -0.077 0.000 0.748 154 E HN 0.568 nan 8.360 nan 0.000 0.449 155 E N 0.750 120.907 120.200 -0.071 0.000 2.204 155 E HA -0.106 4.241 4.350 -0.005 0.000 0.195 155 E C 2.318 178.797 176.600 -0.201 0.000 0.990 155 E CA 0.708 57.028 56.400 -0.133 0.000 0.821 155 E CB -0.110 29.438 29.700 -0.253 0.000 0.750 155 E HN 0.451 nan 8.360 nan 0.000 0.477 156 L N 0.358 121.413 121.223 -0.280 0.000 2.217 156 L HA -0.094 4.243 4.340 -0.005 0.000 0.211 156 L C 2.567 179.273 176.870 -0.273 0.000 1.107 156 L CA 0.603 55.132 54.840 -0.517 0.000 0.783 156 L CB -0.207 41.279 42.059 -0.954 0.000 0.919 156 L HN -0.025 nan 8.230 nan 0.000 0.442 157 R N 0.785 121.295 120.500 0.016 0.000 2.075 157 R HA -0.112 4.225 4.340 -0.005 0.000 0.232 157 R C 2.038 178.366 176.300 0.047 0.000 1.126 157 R CA 1.104 57.294 56.100 0.150 0.000 0.963 157 R CB -0.326 30.056 30.300 0.136 0.000 0.858 157 R HN 0.391 nan 8.270 nan 0.000 0.435 158 K N 0.375 120.773 120.400 -0.005 0.000 2.442 158 K HA -0.076 4.241 4.320 -0.005 0.000 0.198 158 K C 1.652 178.238 176.600 -0.024 0.000 1.044 158 K CA 1.518 57.798 56.287 -0.012 0.000 0.948 158 K CB -0.150 32.337 32.500 -0.021 0.000 0.762 158 K HN 0.320 nan 8.250 nan 0.000 0.472 159 T N -1.544 112.983 114.554 -0.046 0.000 3.148 159 T HA 0.046 4.393 4.350 -0.005 0.000 0.253 159 T C 0.512 175.215 174.700 0.006 0.000 1.134 159 T CA -0.094 61.986 62.100 -0.034 0.000 1.051 159 T CB -0.236 68.598 68.868 -0.056 0.000 0.959 159 T HN 0.145 nan 8.240 nan 0.000 0.525 160 K N 0.693 121.108 120.400 0.025 0.000 2.960 160 K HA -0.231 4.086 4.320 -0.005 0.000 0.259 160 K C 0.818 177.453 176.600 0.059 0.000 1.025 160 K CA 0.291 56.606 56.287 0.047 0.000 0.756 160 K CB -2.171 30.347 32.500 0.029 0.000 1.221 160 K HN 0.939 nan 8.250 nan 0.000 0.483 161 A N -1.461 121.405 122.820 0.076 0.000 3.021 161 A HA -0.244 4.073 4.320 -0.005 0.000 0.257 161 A C 0.565 178.178 177.584 0.049 0.000 1.277 161 A CA 1.364 53.451 52.037 0.082 0.000 1.012 161 A CB -1.693 17.359 19.000 0.086 0.000 1.147 161 A HN 0.635 nan 8.150 nan 0.000 0.861 162 S N 0.772 116.495 115.700 0.038 0.000 2.632 162 S HA 0.581 5.048 4.470 -0.005 0.000 0.267 162 S C -1.933 172.678 174.600 0.018 0.000 1.276 162 S CA -0.745 57.467 58.200 0.019 0.000 0.998 162 S CB 0.548 63.753 63.200 0.009 0.000 0.953 162 S HN 0.484 nan 8.310 nan 0.000 0.547 163 P HA 0.305 nan 4.420 nan 0.000 0.272 163 P C -0.545 176.751 177.300 -0.007 0.000 1.223 163 P CA -0.353 62.742 63.100 -0.009 0.000 0.784 163 P CB -0.003 31.687 31.700 -0.017 0.000 0.923 164 C N -0.110 119.184 119.300 -0.011 0.000 3.306 164 C HA 0.538 4.995 4.460 -0.005 0.000 0.335 164 C C -1.283 173.667 174.990 -0.066 0.000 1.382 164 C CA -0.781 58.224 59.018 -0.021 0.000 1.254 164 C CB 1.427 29.172 27.740 0.007 0.000 1.555 164 C HN 0.500 nan 8.230 nan 0.000 0.463 165 D N 2.008 122.356 120.400 -0.087 0.000 2.373 165 D HA 0.454 5.091 4.640 -0.005 0.000 0.227 165 D C -1.208 175.022 176.300 -0.116 0.000 1.091 165 D CA -1.583 52.322 54.000 -0.159 0.000 0.840 165 D CB 1.733 42.458 40.800 -0.125 0.000 1.060 165 D HN 0.563 nan 8.370 nan 0.000 0.502 166 P HA -0.049 nan 4.420 nan 0.000 0.237 166 P C 1.216 178.470 177.300 -0.075 0.000 1.178 166 P CA 0.258 63.318 63.100 -0.067 0.000 0.766 166 P CB 0.409 32.135 31.700 0.043 0.000 0.876 167 T N 0.425 114.926 114.554 -0.088 0.000 2.565 167 T HA -0.237 4.110 4.350 -0.005 0.000 0.265 167 T C 1.367 176.059 174.700 -0.013 0.000 1.082 167 T CA 1.846 63.922 62.100 -0.041 0.000 1.173 167 T CB -0.998 67.858 68.868 -0.021 0.000 0.864 167 T HN 0.107 nan 8.240 nan 0.000 0.425 168 F N 1.211 121.102 119.950 -0.098 0.000 2.075 168 F HA -0.055 4.469 4.527 -0.006 0.000 0.297 168 F C 2.124 177.853 175.800 -0.118 0.000 1.113 168 F CA 1.112 59.058 58.000 -0.091 0.000 1.218 168 F CB -0.581 38.368 39.000 -0.086 0.000 0.984 168 F HN 0.111 nan 8.300 nan 0.000 0.472 169 I N 0.298 120.815 120.570 -0.087 0.000 2.127 169 I HA -0.258 3.909 4.170 -0.005 0.000 0.241 169 I C 2.023 177.913 176.117 -0.378 0.000 1.075 169 I CA 1.604 62.725 61.300 -0.297 0.000 1.334 169 I CB -0.919 36.946 38.000 -0.225 0.000 1.040 169 I HN 0.220 nan 8.210 nan 0.000 0.405 170 L N 1.166 122.232 121.223 -0.262 0.000 2.079 170 L HA -0.061 4.276 4.340 -0.005 0.000 0.210 170 L C 2.470 179.211 176.870 -0.215 0.000 1.081 170 L CA 2.080 56.785 54.840 -0.226 0.000 0.752 170 L CB -1.699 40.293 42.059 -0.112 0.000 0.896 170 L HN 0.424 nan 8.230 nan 0.000 0.433 171 G N -1.950 106.710 108.800 -0.233 0.000 2.422 171 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.218 171 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.218 171 G C 1.713 176.499 174.900 -0.191 0.000 1.146 171 G CA 0.957 45.931 45.100 -0.210 0.000 0.769 171 G HN 0.475 nan 8.290 nan 0.000 0.547 172 C N 0.809 119.938 119.300 -0.286 0.000 2.413 172 C HA 0.126 4.583 4.460 -0.005 0.000 0.276 172 C C 3.502 178.623 174.990 0.217 0.000 1.248 172 C CA 0.825 59.858 59.018 0.025 0.000 1.742 172 C CB -0.999 26.708 27.740 -0.054 0.000 2.017 172 C HN 0.596 nan 8.230 nan 0.000 0.481 173 A N 1.676 124.501 122.820 0.009 0.000 1.849 173 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 173 A C 0.210 177.888 177.584 0.157 0.000 1.202 173 A CA 2.373 54.390 52.037 -0.033 0.000 0.629 173 A CB -2.041 16.591 19.000 -0.615 0.000 0.834 173 A HN 0.429 nan 8.150 nan 0.000 0.447 174 P HA -0.174 nan 4.420 nan 0.000 0.214 174 P C 1.968 179.348 177.300 0.132 0.000 1.163 174 P CA 1.618 64.849 63.100 0.219 0.000 0.889 174 P CB -0.327 31.456 31.700 0.139 0.000 0.790 175 C N -0.740 118.635 119.300 0.125 0.000 2.411 175 C HA -0.121 4.336 4.460 -0.005 0.000 0.279 175 C C 2.517 177.705 174.990 0.329 0.000 1.288 175 C CA 1.540 60.660 59.018 0.170 0.000 1.764 175 C CB -2.273 25.549 27.740 0.138 0.000 1.974 175 C HN 0.170 nan 8.230 nan 0.000 0.498 176 N N 0.024 118.970 118.700 0.409 0.000 2.300 176 N HA -0.038 4.699 4.740 -0.005 0.000 0.179 176 N C 1.636 177.275 175.510 0.216 0.000 1.016 176 N CA 1.342 54.653 53.050 0.434 0.000 0.876 176 N CB -0.161 38.491 38.487 0.275 0.000 0.979 176 N HN 0.411 nan 8.380 nan 0.000 0.432 177 V N 0.598 120.606 119.914 0.157 0.000 2.255 177 V HA -0.219 3.898 4.120 -0.005 0.000 0.247 177 V C 2.015 178.069 176.094 -0.066 0.000 1.051 177 V CA 1.272 63.612 62.300 0.068 0.000 1.018 177 V CB -0.397 31.479 31.823 0.089 0.000 0.641 177 V HN 0.219 nan 8.190 nan 0.000 0.445 178 I N -0.636 119.832 120.570 -0.170 0.000 2.179 178 I HA -0.229 3.938 4.170 -0.005 0.000 0.242 178 I C 2.566 178.401 176.117 -0.471 0.000 1.088 178 I CA 1.511 62.529 61.300 -0.470 0.000 1.357 178 I CB -0.856 36.636 38.000 -0.847 0.000 1.051 178 I HN 0.306 nan 8.210 nan 0.000 0.409 179 C N -0.666 118.552 119.300 -0.137 0.000 2.398 179 C HA -0.208 4.249 4.460 -0.005 0.000 0.276 179 C C 3.308 178.318 174.990 0.033 0.000 1.222 179 C CA 1.606 60.725 59.018 0.168 0.000 1.746 179 C CB -1.170 27.007 27.740 0.729 0.000 2.039 179 C HN 0.620 nan 8.230 nan 0.000 0.470 180 S N 0.080 115.798 115.700 0.030 0.000 2.368 180 S HA -0.129 4.338 4.470 -0.005 0.000 0.225 180 S C 1.748 176.328 174.600 -0.033 0.000 1.030 180 S CA 1.953 60.156 58.200 0.006 0.000 0.999 180 S CB -0.181 63.021 63.200 0.004 0.000 0.844 180 S HN 0.412 nan 8.310 nan 0.000 0.459 181 V N 1.043 120.894 119.914 -0.105 0.000 2.667 181 V HA -0.005 4.112 4.120 -0.005 0.000 0.252 181 V C 2.186 178.206 176.094 -0.123 0.000 1.065 181 V CA 1.358 63.591 62.300 -0.112 0.000 1.083 181 V CB -0.042 31.678 31.823 -0.170 0.000 0.692 181 V HN 0.455 nan 8.190 nan 0.000 0.468 182 V N -1.773 117.965 119.914 -0.294 0.000 2.949 182 V HA 0.133 4.250 4.120 -0.005 0.000 0.245 182 V C 1.423 177.383 176.094 -0.222 0.000 1.086 182 V CA 1.020 63.093 62.300 -0.379 0.000 1.097 182 V CB -0.144 31.218 31.823 -0.767 0.000 0.762 182 V HN 0.500 nan 8.190 nan 0.000 0.470 183 F N 0.557 120.596 119.950 0.149 0.000 2.661 183 F HA 0.297 4.821 4.527 -0.005 0.000 0.306 183 F C 1.292 177.211 175.800 0.197 0.000 1.094 183 F CA -0.636 57.497 58.000 0.221 0.000 1.254 183 F CB -0.777 38.326 39.000 0.171 0.000 1.040 183 F HN 0.359 nan 8.300 nan 0.000 0.562 184 Q N 1.027 120.975 119.800 0.247 0.000 2.457 184 Q HA -0.300 4.037 4.340 -0.005 0.000 0.283 184 Q C -1.040 175.003 176.000 0.071 0.000 1.234 184 Q CA 1.428 57.315 55.803 0.140 0.000 0.877 184 Q CB -2.452 26.376 28.738 0.150 0.000 1.250 184 Q HN 0.502 nan 8.270 nan 0.000 0.481 185 K N -1.685 118.742 120.400 0.044 0.000 2.594 185 K HA 0.419 4.736 4.320 -0.005 0.000 0.262 185 K C -0.868 175.671 176.600 -0.102 0.000 0.954 185 K CA -0.358 55.906 56.287 -0.038 0.000 0.917 185 K CB 0.468 32.926 32.500 -0.070 0.000 1.343 185 K HN 0.424 nan 8.250 nan 0.000 0.428 186 R N 1.356 121.800 120.500 -0.095 0.000 2.637 186 R HA 0.548 4.885 4.340 -0.005 0.000 0.269 186 R C -0.879 175.315 176.300 -0.175 0.000 1.089 186 R CA -0.527 55.512 56.100 -0.101 0.000 1.177 186 R CB 0.405 30.646 30.300 -0.097 0.000 1.091 186 R HN 0.440 nan 8.270 nan 0.000 0.540 187 F N -0.347 119.534 119.950 -0.114 0.000 2.403 187 F HA 0.166 4.690 4.527 -0.005 0.000 0.326 187 F C 0.446 175.981 175.800 -0.443 0.000 1.081 187 F CA -0.491 57.404 58.000 -0.176 0.000 1.041 187 F CB 1.549 40.497 39.000 -0.086 0.000 1.234 187 F HN 0.636 nan 8.300 nan 0.000 0.503 188 D N 0.519 120.881 120.400 -0.062 0.000 2.277 188 D HA 0.096 4.733 4.640 -0.005 0.000 0.249 188 D C 0.529 176.689 176.300 -0.233 0.000 1.134 188 D CA -0.010 53.880 54.000 -0.184 0.000 0.863 188 D CB 0.517 41.301 40.800 -0.027 0.000 1.143 188 D HN 0.469 nan 8.370 nan 0.000 0.458 189 Y N 1.923 122.078 120.300 -0.241 0.000 2.405 189 Y HA -0.217 4.330 4.550 -0.005 0.000 0.282 189 Y C 1.817 177.773 175.900 0.094 0.000 1.182 189 Y CA 0.441 58.430 58.100 -0.185 0.000 1.312 189 Y CB 0.128 38.562 38.460 -0.042 0.000 0.971 189 Y HN 0.341 nan 8.280 nan 0.000 0.560 190 K N -0.222 120.299 120.400 0.202 0.000 2.353 190 K HA 0.009 4.326 4.320 -0.005 0.000 0.195 190 K C -0.174 176.523 176.600 0.162 0.000 1.031 190 K CA 0.110 56.508 56.287 0.186 0.000 1.079 190 K CB -0.057 32.520 32.500 0.127 0.000 0.857 190 K HN 0.144 nan 8.250 nan 0.000 0.535 191 D N 1.591 122.091 120.400 0.166 0.000 2.472 191 D HA -0.086 4.551 4.640 -0.005 0.000 0.248 191 D C 0.993 177.374 176.300 0.135 0.000 1.174 191 D CA 0.476 54.574 54.000 0.163 0.000 0.883 191 D CB 1.280 42.227 40.800 0.246 0.000 1.149 191 D HN -0.128 nan 8.370 nan 0.000 0.488 192 Q N 3.236 123.086 119.800 0.082 0.000 2.226 192 Q HA -0.111 4.226 4.340 -0.005 0.000 0.204 192 Q C 1.312 177.287 176.000 -0.041 0.000 0.975 192 Q CA 1.517 57.338 55.803 0.031 0.000 0.866 192 Q CB -0.077 28.673 28.738 0.020 0.000 0.915 192 Q HN 0.602 nan 8.270 nan 0.000 0.440 193 N N -1.461 117.211 118.700 -0.046 0.000 2.270 193 N HA -0.099 4.638 4.740 -0.005 0.000 0.181 193 N C 1.135 176.374 175.510 -0.452 0.000 1.016 193 N CA 0.794 53.739 53.050 -0.175 0.000 0.870 193 N CB -0.150 38.351 38.487 0.024 0.000 0.979 193 N HN 0.237 nan 8.380 nan 0.000 0.431 194 F N 1.251 120.806 119.950 -0.660 0.000 2.206 194 F HA -0.009 4.515 4.527 -0.004 0.000 0.298 194 F C 1.679 177.288 175.800 -0.318 0.000 1.090 194 F CA 0.835 58.351 58.000 -0.806 0.000 1.323 194 F CB 0.012 38.668 39.000 -0.574 0.000 1.028 194 F HN -0.064 nan 8.300 nan 0.000 0.492 195 L N 0.448 121.554 121.223 -0.195 0.000 2.072 195 L HA -0.120 4.217 4.340 -0.005 0.000 0.205 195 L C 2.806 179.550 176.870 -0.209 0.000 1.079 195 L CA 2.194 56.939 54.840 -0.159 0.000 0.752 195 L CB -2.153 39.940 42.059 0.055 0.000 0.906 195 L HN 0.393 nan 8.230 nan 0.000 0.436 196 T N -2.067 112.357 114.554 -0.216 0.000 2.777 196 T HA -0.155 4.192 4.350 -0.005 0.000 0.266 196 T C 1.996 176.513 174.700 -0.305 0.000 1.040 196 T CA 0.709 62.678 62.100 -0.218 0.000 1.141 196 T CB -0.417 68.332 68.868 -0.198 0.000 0.868 196 T HN 0.118 nan 8.240 nan 0.000 0.444 197 L N 0.345 121.320 121.223 -0.413 0.000 2.012 197 L HA 0.014 4.351 4.340 -0.005 0.000 0.210 197 L C 2.553 179.233 176.870 -0.316 0.000 1.073 197 L CA 2.537 57.098 54.840 -0.466 0.000 0.748 197 L CB -0.941 40.797 42.059 -0.534 0.000 0.891 197 L HN 0.476 nan 8.230 nan 0.000 0.431 198 M N -0.368 119.025 119.600 -0.345 0.000 2.175 198 M HA -0.230 4.247 4.480 -0.005 0.000 0.264 198 M C 2.005 178.244 176.300 -0.101 0.000 1.063 198 M CA 1.650 56.815 55.300 -0.225 0.000 1.119 198 M CB -0.061 32.220 32.600 -0.531 0.000 1.377 198 M HN 0.129 nan 8.290 nan 0.000 0.415 199 K N -0.739 119.584 120.400 -0.128 0.000 2.439 199 K HA -0.103 4.214 4.320 -0.005 0.000 0.197 199 K C 1.909 178.464 176.600 -0.076 0.000 1.041 199 K CA 0.588 56.841 56.287 -0.057 0.000 0.970 199 K CB 0.073 32.547 32.500 -0.043 0.000 0.773 199 K HN 0.243 nan 8.250 nan 0.000 0.479 200 R N 0.154 120.553 120.500 -0.167 0.000 2.062 200 R HA 0.031 4.368 4.340 -0.005 0.000 0.226 200 R C 1.695 177.880 176.300 -0.191 0.000 1.125 200 R CA 1.309 57.263 56.100 -0.243 0.000 0.966 200 R CB -0.181 29.861 30.300 -0.431 0.000 0.861 200 R HN 0.086 nan 8.270 nan 0.000 0.433 201 F N 0.017 119.919 119.950 -0.080 0.000 2.234 201 F HA -0.118 4.405 4.527 -0.006 0.000 0.299 201 F C 2.043 177.871 175.800 0.047 0.000 1.087 201 F CA 1.225 59.214 58.000 -0.019 0.000 1.340 201 F CB -0.198 38.784 39.000 -0.031 0.000 1.031 201 F HN 0.167 nan 8.300 nan 0.000 0.500 202 N N 0.111 118.925 118.700 0.190 0.000 2.331 202 N HA -0.142 4.595 4.740 -0.005 0.000 0.180 202 N C 1.627 177.250 175.510 0.189 0.000 1.019 202 N CA 0.973 54.120 53.050 0.160 0.000 0.881 202 N CB -0.027 38.507 38.487 0.078 0.000 0.972 202 N HN 0.280 nan 8.380 nan 0.000 0.435 203 E N -0.377 119.888 120.200 0.109 0.000 2.016 203 E HA -0.080 4.267 4.350 -0.005 0.000 0.190 203 E C 1.287 177.936 176.600 0.082 0.000 0.985 203 E CA 0.704 57.146 56.400 0.070 0.000 0.802 203 E CB -0.043 29.660 29.700 0.003 0.000 0.762 203 E HN 0.402 nan 8.360 nan 0.000 0.448 204 N N 0.736 119.485 118.700 0.081 0.000 2.104 204 N HA -0.176 4.561 4.740 -0.005 0.000 0.190 204 N C 1.579 177.153 175.510 0.108 0.000 1.024 204 N CA 0.834 53.928 53.050 0.075 0.000 0.853 204 N CB -0.528 38.004 38.487 0.075 0.000 1.008 204 N HN 0.123 nan 8.380 nan 0.000 0.424 205 F N 2.027 122.018 119.950 0.068 0.000 2.043 205 F HA -0.179 4.346 4.527 -0.002 0.000 0.297 205 F C 2.386 178.211 175.800 0.043 0.000 1.121 205 F CA 1.545 59.584 58.000 0.064 0.000 1.199 205 F CB -0.177 38.868 39.000 0.076 0.000 0.968 205 F HN -0.095 nan 8.300 nan 0.000 0.478 206 R N 0.399 120.965 120.500 0.109 0.000 2.096 206 R HA -0.205 4.132 4.340 -0.005 0.000 0.240 206 R C 2.284 178.521 176.300 -0.106 0.000 1.139 206 R CA 2.303 58.403 56.100 -0.000 0.000 0.952 206 R CB -0.693 29.681 30.300 0.123 0.000 0.854 206 R HN 0.426 nan 8.270 nan 0.000 0.436 207 I N 0.778 121.313 120.570 -0.059 0.000 2.163 207 I HA -0.284 3.883 4.170 -0.005 0.000 0.240 207 I C 2.047 178.104 176.117 -0.100 0.000 1.081 207 I CA 1.268 62.528 61.300 -0.065 0.000 1.353 207 I CB -0.261 37.716 38.000 -0.039 0.000 1.054 207 I HN 0.156 nan 8.210 nan 0.000 0.407 208 L N 0.507 121.662 121.223 -0.114 0.000 2.549 208 L HA -0.152 4.185 4.340 -0.005 0.000 0.230 208 L C 1.758 178.515 176.870 -0.189 0.000 1.162 208 L CA 0.881 55.651 54.840 -0.116 0.000 0.834 208 L CB -0.833 41.179 42.059 -0.078 0.000 0.947 208 L HN 0.430 nan 8.230 nan 0.000 0.452 209 N N -0.514 118.010 118.700 -0.293 0.000 2.230 209 N HA -0.022 4.715 4.740 -0.005 0.000 0.202 209 N C 0.391 175.798 175.510 -0.172 0.000 1.119 209 N CA -0.192 52.663 53.050 -0.325 0.000 0.851 209 N CB 0.577 38.690 38.487 -0.623 0.000 0.990 209 N HN 0.068 nan 8.380 nan 0.000 0.497 210 S N 0.697 116.332 115.700 -0.108 0.000 2.565 210 S HA 0.278 4.745 4.470 -0.005 0.000 0.274 210 S C -1.677 172.904 174.600 -0.031 0.000 1.309 210 S CA -1.545 56.634 58.200 -0.034 0.000 1.043 210 S CB 1.433 64.646 63.200 0.022 0.000 0.939 210 S HN 0.079 nan 8.310 nan 0.000 0.504 211 P HA -0.011 nan 4.420 nan 0.000 0.221 211 P C 0.360 177.573 177.300 -0.145 0.000 1.145 211 P CA 0.930 63.949 63.100 -0.135 0.000 0.795 211 P CB 0.029 31.592 31.700 -0.229 0.000 0.775 212 W N -0.078 121.175 121.300 -0.079 0.000 2.465 212 W HA -0.050 4.604 4.660 -0.010 0.000 0.268 212 W C 1.931 178.394 176.519 -0.093 0.000 1.242 212 W CA 0.257 57.536 57.345 -0.109 0.000 1.248 212 W CB -0.859 28.416 29.460 -0.309 0.000 1.118 212 W HN 0.024 nan 8.180 nan 0.000 0.587 213 I N -1.976 118.651 120.570 0.095 0.000 2.617 213 I HA -0.139 4.028 4.170 -0.005 0.000 0.256 213 I C 1.955 178.116 176.117 0.073 0.000 1.167 213 I CA 1.454 62.791 61.300 0.060 0.000 1.469 213 I CB -0.669 37.334 38.000 0.004 0.000 1.098 213 I HN -0.137 nan 8.210 nan 0.000 0.436 214 Q N 1.090 120.924 119.800 0.057 0.000 2.488 214 Q HA 0.019 4.356 4.340 -0.005 0.000 0.211 214 Q C 2.267 178.381 176.000 0.191 0.000 0.967 214 Q CA 1.544 57.389 55.803 0.070 0.000 0.926 214 Q CB 0.248 29.021 28.738 0.058 0.000 0.992 214 Q HN 0.733 nan 8.270 nan 0.000 0.506 215 V N -3.306 116.740 119.914 0.220 0.000 3.523 215 V HA 0.048 4.165 4.120 -0.005 0.000 0.255 215 V C 1.668 178.020 176.094 0.430 0.000 1.226 215 V CA 0.381 62.893 62.300 0.354 0.000 1.092 215 V CB 0.046 32.011 31.823 0.237 0.000 0.817 215 V HN 0.202 nan 8.190 nan 0.000 0.458 216 C N 1.279 120.771 119.300 0.320 0.000 2.514 216 C HA 0.173 4.630 4.460 -0.005 0.000 0.271 216 C C 2.469 177.586 174.990 0.212 0.000 1.399 216 C CA 0.827 60.021 59.018 0.294 0.000 1.765 216 C CB -1.464 26.422 27.740 0.244 0.000 1.893 216 C HN 0.667 nan 8.230 nan 0.000 0.531 217 N N 1.623 120.419 118.700 0.160 0.000 2.333 217 N HA -0.028 4.709 4.740 -0.005 0.000 0.178 217 N C 1.082 176.624 175.510 0.054 0.000 1.018 217 N CA 1.039 54.138 53.050 0.082 0.000 0.882 217 N CB -0.380 38.123 38.487 0.026 0.000 0.984 217 N HN 0.635 nan 8.380 nan 0.000 0.434 218 N N -1.089 117.660 118.700 0.082 0.000 2.353 218 N HA 0.112 4.849 4.740 -0.005 0.000 0.185 218 N C -0.701 174.565 175.510 -0.407 0.000 1.098 218 N CA 0.194 53.178 53.050 -0.110 0.000 0.872 218 N CB 0.404 38.867 38.487 -0.040 0.000 0.970 218 N HN 0.051 nan 8.380 nan 0.000 0.467 219 F N -0.762 119.259 119.950 0.119 0.000 2.872 219 F HA 0.335 4.869 4.527 0.012 0.000 0.363 219 F C -2.151 173.708 175.800 0.099 0.000 1.357 219 F CA -1.755 56.309 58.000 0.108 0.000 1.174 219 F CB 1.885 40.961 39.000 0.125 0.000 1.860 219 F HN -0.187 nan 8.300 nan 0.000 0.615 220 P HA -0.180 nan 4.420 nan 0.000 0.223 220 P C 1.493 178.864 177.300 0.119 0.000 1.140 220 P CA 1.220 64.397 63.100 0.129 0.000 0.783 220 P CB 0.207 31.953 31.700 0.076 0.000 0.759 221 L N -2.339 118.972 121.223 0.147 0.000 2.179 221 L HA -0.062 4.275 4.340 -0.005 0.000 0.208 221 L C 2.041 178.961 176.870 0.082 0.000 1.096 221 L CA 1.244 56.143 54.840 0.097 0.000 0.779 221 L CB -1.156 40.963 42.059 0.099 0.000 0.922 221 L HN -0.080 nan 8.230 nan 0.000 0.443 222 L N -0.617 120.693 121.223 0.145 0.000 2.353 222 L HA -0.174 4.163 4.340 -0.005 0.000 0.220 222 L C 2.138 179.102 176.870 0.157 0.000 1.133 222 L CA 0.829 55.754 54.840 0.141 0.000 0.798 222 L CB -0.508 41.710 42.059 0.265 0.000 0.922 222 L HN 0.195 nan 8.230 nan 0.000 0.445 223 I N -0.474 120.182 120.570 0.142 0.000 2.423 223 I HA -0.294 3.873 4.170 -0.005 0.000 0.254 223 I C 1.777 177.881 176.117 -0.023 0.000 1.151 223 I CA 1.352 62.714 61.300 0.104 0.000 1.421 223 I CB -1.195 36.788 38.000 -0.029 0.000 1.079 223 I HN 0.314 nan 8.210 nan 0.000 0.431 224 D N 0.139 120.497 120.400 -0.072 0.000 2.263 224 D HA -0.138 4.499 4.640 -0.005 0.000 0.208 224 D C 1.993 178.184 176.300 -0.181 0.000 0.971 224 D CA 0.896 54.826 54.000 -0.118 0.000 0.867 224 D CB -0.107 40.640 40.800 -0.088 0.000 0.929 224 D HN 0.314 nan 8.370 nan 0.000 0.492 225 C N -0.180 118.936 119.300 -0.307 0.000 2.576 225 C HA 0.120 4.577 4.460 -0.005 0.000 0.267 225 C C 0.142 174.565 174.990 -0.946 0.000 1.364 225 C CA -0.229 58.409 59.018 -0.633 0.000 1.723 225 C CB -1.297 25.947 27.740 -0.826 0.000 1.778 225 C HN 0.168 nan 8.230 nan 0.000 0.572 226 F N 0.045 119.933 119.950 -0.104 0.000 2.564 226 F HA 0.308 4.829 4.527 -0.011 0.000 0.329 226 F C -1.845 173.949 175.800 -0.012 0.000 1.458 226 F CA -1.917 56.032 58.000 -0.085 0.000 1.117 226 F CB -0.165 38.780 39.000 -0.092 0.000 1.383 226 F HN -0.034 nan 8.300 nan 0.000 0.571 227 P HA -0.080 nan 4.420 nan 0.000 0.218 227 P C 1.903 179.282 177.300 0.132 0.000 1.149 227 P CA 1.332 64.495 63.100 0.104 0.000 0.817 227 P CB 0.355 32.072 31.700 0.028 0.000 0.785 228 G N -0.963 107.892 108.800 0.091 0.000 2.404 228 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.214 228 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.214 228 G C 1.496 176.439 174.900 0.072 0.000 1.189 228 G CA 1.270 46.408 45.100 0.064 0.000 0.789 228 G HN 0.149 nan 8.290 nan 0.000 0.533 229 T N -0.080 114.537 114.554 0.105 0.000 2.708 229 T HA -0.150 4.197 4.350 -0.005 0.000 0.266 229 T C 2.011 176.762 174.700 0.086 0.000 1.037 229 T CA 1.375 63.519 62.100 0.073 0.000 1.146 229 T CB -0.499 68.400 68.868 0.051 0.000 0.865 229 T HN 0.469 nan 8.240 nan 0.000 0.435 230 H N 1.281 120.382 119.070 0.053 0.000 2.319 230 H HA -0.098 4.456 4.556 -0.004 0.000 0.297 230 H C 2.300 177.642 175.328 0.023 0.000 1.097 230 H CA 1.518 57.593 56.048 0.044 0.000 1.285 230 H CB -0.208 29.595 29.762 0.069 0.000 1.368 230 H HN 0.230 nan 8.280 nan 0.000 0.495 231 N N 0.646 119.322 118.700 -0.041 0.000 2.166 231 N HA -0.136 4.601 4.740 -0.005 0.000 0.186 231 N C 2.039 177.491 175.510 -0.098 0.000 1.019 231 N CA 0.924 53.913 53.050 -0.101 0.000 0.856 231 N CB -0.089 38.397 38.487 -0.003 0.000 0.993 231 N HN 0.255 nan 8.380 nan 0.000 0.426 232 K N 1.131 121.498 120.400 -0.055 0.000 2.026 232 K HA -0.032 4.285 4.320 -0.005 0.000 0.208 232 K C 1.912 178.466 176.600 -0.076 0.000 1.048 232 K CA 0.941 57.196 56.287 -0.054 0.000 0.929 232 K CB -0.511 31.971 32.500 -0.031 0.000 0.713 232 K HN -0.067 nan 8.250 nan 0.000 0.439 233 V N 0.983 120.849 119.914 -0.079 0.000 2.343 233 V HA -0.223 3.894 4.120 -0.005 0.000 0.247 233 V C 2.381 178.412 176.094 -0.106 0.000 1.051 233 V CA 1.778 64.031 62.300 -0.079 0.000 1.036 233 V CB -0.462 31.328 31.823 -0.056 0.000 0.654 233 V HN 0.282 nan 8.190 nan 0.000 0.451 234 L N -0.632 120.492 121.223 -0.165 0.000 2.093 234 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 234 L C 2.637 179.442 176.870 -0.107 0.000 1.085 234 L CA 1.632 56.380 54.840 -0.153 0.000 0.755 234 L CB -0.343 41.578 42.059 -0.230 0.000 0.904 234 L HN 0.311 nan 8.230 nan 0.000 0.435 235 K N -0.453 119.885 120.400 -0.104 0.000 2.155 235 K HA -0.115 4.202 4.320 -0.005 0.000 0.203 235 K C 1.724 178.267 176.600 -0.095 0.000 1.052 235 K CA 1.185 57.422 56.287 -0.084 0.000 0.948 235 K CB -0.132 32.325 32.500 -0.072 0.000 0.728 235 K HN 0.398 nan 8.250 nan 0.000 0.448 236 N N 0.173 118.808 118.700 -0.108 0.000 2.244 236 N HA -0.116 4.621 4.740 -0.005 0.000 0.183 236 N C 1.593 177.004 175.510 -0.164 0.000 1.016 236 N CA 0.533 53.497 53.050 -0.144 0.000 0.866 236 N CB 0.260 38.665 38.487 -0.136 0.000 0.980 236 N HN -0.073 nan 8.380 nan 0.000 0.430 237 V N 1.027 120.873 119.914 -0.113 0.000 2.407 237 V HA -0.094 4.023 4.120 -0.005 0.000 0.245 237 V C 2.273 178.327 176.094 -0.066 0.000 1.041 237 V CA 1.548 63.797 62.300 -0.084 0.000 1.040 237 V CB -0.604 31.194 31.823 -0.043 0.000 0.671 237 V HN 0.282 nan 8.190 nan 0.000 0.455 238 A N 0.172 122.956 122.820 -0.060 0.000 1.865 238 A HA -0.202 4.115 4.320 -0.005 0.000 0.217 238 A C 2.197 179.761 177.584 -0.034 0.000 1.191 238 A CA 2.003 54.018 52.037 -0.038 0.000 0.623 238 A CB -0.677 18.300 19.000 -0.037 0.000 0.826 238 A HN 0.479 nan 8.150 nan 0.000 0.444 239 L N -0.909 120.278 121.223 -0.060 0.000 2.131 239 L HA -0.150 4.186 4.340 -0.005 0.000 0.210 239 L C 2.755 179.594 176.870 -0.051 0.000 1.092 239 L CA 1.629 56.437 54.840 -0.054 0.000 0.759 239 L CB -0.674 41.332 42.059 -0.089 0.000 0.903 239 L HN 0.375 nan 8.230 nan 0.000 0.435 240 T N -0.816 113.664 114.554 -0.123 0.000 2.770 240 T HA -0.100 4.247 4.350 -0.005 0.000 0.263 240 T C 2.034 176.751 174.700 0.028 0.000 1.039 240 T CA 0.965 62.977 62.100 -0.146 0.000 1.142 240 T CB -0.020 68.631 68.868 -0.362 0.000 0.868 240 T HN 0.279 nan 8.240 nan 0.000 0.435 241 R N 0.895 121.408 120.500 0.023 0.000 2.070 241 R HA -0.036 4.301 4.340 -0.005 0.000 0.232 241 R C 2.885 179.229 176.300 0.074 0.000 1.138 241 R CA 1.487 57.625 56.100 0.063 0.000 0.936 241 R CB -0.881 29.443 30.300 0.041 0.000 0.839 241 R HN 0.214 nan 8.270 nan 0.000 0.429 242 S N 0.152 115.884 115.700 0.053 0.000 2.402 242 S HA -0.226 4.241 4.470 -0.005 0.000 0.233 242 S C 1.729 176.374 174.600 0.076 0.000 1.030 242 S CA 1.367 59.598 58.200 0.051 0.000 1.003 242 S CB -0.286 62.935 63.200 0.036 0.000 0.813 242 S HN 0.411 nan 8.310 nan 0.000 0.477 243 Y N 1.591 121.880 120.300 -0.019 0.000 2.184 243 Y HA 0.016 4.563 4.550 -0.005 0.000 0.290 243 Y C 1.900 177.810 175.900 0.016 0.000 1.129 243 Y CA 1.606 59.696 58.100 -0.017 0.000 1.144 243 Y CB -0.389 38.044 38.460 -0.045 0.000 0.995 243 Y HN 0.249 nan 8.280 nan 0.000 0.513 244 I N 0.187 120.859 120.570 0.171 0.000 2.264 244 I HA -0.365 3.801 4.170 -0.005 0.000 0.248 244 I C 2.462 178.599 176.117 0.033 0.000 1.111 244 I CA 1.493 62.884 61.300 0.150 0.000 1.382 244 I CB -0.482 37.666 38.000 0.247 0.000 1.060 244 I HN 0.231 nan 8.210 nan 0.000 0.418 245 R N 0.885 121.398 120.500 0.022 0.000 2.080 245 R HA -0.205 4.132 4.340 -0.005 0.000 0.236 245 R C 2.228 178.510 176.300 -0.029 0.000 1.137 245 R CA 1.864 57.969 56.100 0.009 0.000 0.943 245 R CB -0.456 29.853 30.300 0.016 0.000 0.846 245 R HN 0.480 nan 8.270 nan 0.000 0.431 246 E N 0.536 120.685 120.200 -0.085 0.000 2.058 246 E HA -0.233 4.113 4.350 -0.005 0.000 0.194 246 E C 2.003 178.526 176.600 -0.128 0.000 0.997 246 E CA 1.187 57.519 56.400 -0.113 0.000 0.801 246 E CB -0.059 29.536 29.700 -0.176 0.000 0.746 246 E HN 0.039 nan 8.360 nan 0.000 0.450 247 K N 0.662 120.921 120.400 -0.235 0.000 2.152 247 K HA -0.118 4.199 4.320 -0.005 0.000 0.206 247 K C 1.886 178.513 176.600 0.045 0.000 1.048 247 K CA 0.681 56.858 56.287 -0.183 0.000 0.933 247 K CB -0.243 32.018 32.500 -0.399 0.000 0.721 247 K HN -0.030 nan 8.250 nan 0.000 0.447 248 V N 0.714 120.638 119.914 0.016 0.000 2.379 248 V HA -0.204 3.913 4.120 -0.005 0.000 0.245 248 V C 2.008 178.161 176.094 0.099 0.000 1.044 248 V CA 1.613 63.934 62.300 0.035 0.000 1.036 248 V CB -0.293 31.553 31.823 0.039 0.000 0.664 248 V HN 0.304 nan 8.190 nan 0.000 0.453 249 K N 0.552 120.993 120.400 0.068 0.000 2.057 249 K HA -0.207 4.110 4.320 -0.005 0.000 0.207 249 K C 2.027 178.678 176.600 0.084 0.000 1.049 249 K CA 1.760 58.086 56.287 0.066 0.000 0.931 249 K CB -0.229 32.289 32.500 0.031 0.000 0.714 249 K HN 0.754 nan 8.250 nan 0.000 0.440 250 E N -0.065 120.188 120.200 0.088 0.000 2.472 250 E HA -0.175 4.172 4.350 -0.005 0.000 0.200 250 E C 1.110 177.746 176.600 0.061 0.000 1.046 250 E CA 1.091 57.524 56.400 0.055 0.000 0.871 250 E CB -0.086 29.615 29.700 0.002 0.000 0.806 250 E HN 0.423 nan 8.360 nan 0.000 0.533 251 H N 0.630 119.717 119.070 0.029 0.000 2.486 251 H HA 0.105 4.658 4.556 -0.005 0.000 0.287 251 H C 1.803 177.161 175.328 0.049 0.000 1.010 251 H CA 1.235 57.315 56.048 0.053 0.000 1.324 251 H CB 0.276 30.095 29.762 0.094 0.000 1.446 251 H HN 0.181 nan 8.280 nan 0.000 0.537 252 Q N 0.113 120.015 119.800 0.169 0.000 2.046 252 Q HA -0.036 4.301 4.340 -0.005 0.000 0.200 252 Q C 2.164 178.203 176.000 0.065 0.000 0.975 252 Q CA 1.194 57.059 55.803 0.105 0.000 0.836 252 Q CB -0.036 28.753 28.738 0.086 0.000 0.896 252 Q HN 0.436 nan 8.270 nan 0.000 0.428 253 A N 0.876 123.726 122.820 0.050 0.000 2.248 253 A HA -0.051 4.266 4.320 -0.005 0.000 0.210 253 A C 1.460 179.053 177.584 0.014 0.000 1.174 253 A CA 1.185 53.238 52.037 0.026 0.000 0.750 253 A CB -0.061 18.949 19.000 0.017 0.000 0.780 253 A HN 0.329 nan 8.150 nan 0.000 0.478 254 S N -1.528 114.181 115.700 0.016 0.000 3.073 254 S HA 0.331 4.798 4.470 -0.005 0.000 0.252 254 S C -0.316 174.293 174.600 0.015 0.000 0.953 254 S CA -0.454 57.745 58.200 -0.001 0.000 1.105 254 S CB -0.563 62.615 63.200 -0.036 0.000 1.070 254 S HN 0.310 nan 8.310 nan 0.000 0.574 255 L N 2.916 124.161 121.223 0.037 0.000 2.407 255 L HA 0.560 4.897 4.340 -0.005 0.000 0.282 255 L C -0.567 176.323 176.870 0.033 0.000 1.110 255 L CA 0.447 55.317 54.840 0.050 0.000 0.863 255 L CB 0.360 42.457 42.059 0.064 0.000 1.207 255 L HN 0.225 nan 8.230 nan 0.000 0.454 256 D N 3.337 123.756 120.400 0.031 0.000 2.499 256 D HA 0.119 4.756 4.640 -0.005 0.000 0.225 256 D C 1.378 177.692 176.300 0.023 0.000 1.124 256 D CA 0.027 54.040 54.000 0.021 0.000 0.938 256 D CB 0.745 41.555 40.800 0.016 0.000 1.014 256 D HN 0.432 nan 8.370 nan 0.000 0.517 257 V N 1.736 121.661 119.914 0.019 0.000 2.546 257 V HA -0.267 3.850 4.120 -0.005 0.000 0.254 257 V C 1.652 177.751 176.094 0.009 0.000 1.076 257 V CA 1.423 63.731 62.300 0.014 0.000 1.087 257 V CB -0.631 31.195 31.823 0.005 0.000 0.674 257 V HN 0.306 nan 8.190 nan 0.000 0.470 258 N N 2.697 121.402 118.700 0.007 0.000 2.043 258 N HA -0.112 4.625 4.740 -0.005 0.000 0.193 258 N C 0.760 176.275 175.510 0.007 0.000 1.037 258 N CA 1.957 55.009 53.050 0.004 0.000 0.851 258 N CB -0.555 37.934 38.487 0.003 0.000 1.027 258 N HN 1.033 nan 8.380 nan 0.000 0.422 259 N N -0.416 118.293 118.700 0.014 0.000 2.549 259 N HA 0.407 5.144 4.740 -0.005 0.000 0.281 259 N C -3.161 172.367 175.510 0.030 0.000 1.084 259 N CA -1.348 51.713 53.050 0.019 0.000 0.862 259 N CB 2.384 40.881 38.487 0.018 0.000 1.333 259 N HN -0.161 nan 8.380 nan 0.000 0.523 260 P HA 0.124 nan 4.420 nan 0.000 0.270 260 P C 0.075 177.412 177.300 0.062 0.000 1.223 260 P CA -0.448 62.685 63.100 0.055 0.000 0.785 260 P CB 1.120 32.850 31.700 0.050 0.000 0.923 261 R N 0.709 121.261 120.500 0.087 0.000 2.142 261 R HA 0.122 4.459 4.340 -0.005 0.000 0.204 261 R C 0.280 176.643 176.300 0.105 0.000 1.059 261 R CA 0.819 56.972 56.100 0.088 0.000 1.055 261 R CB 0.012 30.369 30.300 0.095 0.000 0.976 261 R HN 0.638 nan 8.270 nan 0.000 0.483 262 D N -2.107 118.379 120.400 0.143 0.000 2.921 262 D HA -0.043 4.593 4.640 -0.005 0.000 0.329 262 D C 0.215 176.622 176.300 0.178 0.000 1.293 262 D CA -0.793 53.300 54.000 0.155 0.000 0.964 262 D CB -0.200 40.717 40.800 0.196 0.000 1.435 262 D HN -0.143 nan 8.370 nan 0.000 0.548 263 F N 0.287 120.260 119.950 0.039 0.000 2.216 263 F HA -0.074 4.451 4.527 -0.005 0.000 0.300 263 F C 1.897 177.782 175.800 0.141 0.000 1.085 263 F CA 1.221 59.260 58.000 0.065 0.000 1.326 263 F CB 0.077 39.072 39.000 -0.008 0.000 1.027 263 F HN 0.159 nan 8.300 nan 0.000 0.497 264 I N 0.268 121.020 120.570 0.303 0.000 2.202 264 I HA -0.272 3.895 4.170 -0.005 0.000 0.242 264 I C 2.032 178.261 176.117 0.186 0.000 1.091 264 I CA 1.428 62.840 61.300 0.186 0.000 1.368 264 I CB -1.306 36.634 38.000 -0.100 0.000 1.058 264 I HN 0.130 nan 8.210 nan 0.000 0.410 265 D N 0.624 121.142 120.400 0.196 0.000 2.097 265 D HA -0.158 4.479 4.640 -0.005 0.000 0.195 265 D C 2.373 178.752 176.300 0.131 0.000 0.989 265 D CA 1.299 55.401 54.000 0.169 0.000 0.827 265 D CB -0.313 40.583 40.800 0.159 0.000 0.966 265 D HN 0.314 nan 8.370 nan 0.000 0.456 266 C N 0.337 119.709 119.300 0.120 0.000 2.401 266 C HA -0.181 4.276 4.460 -0.005 0.000 0.276 266 C C 2.553 177.682 174.990 0.232 0.000 1.233 266 C CA 0.197 59.303 59.018 0.148 0.000 1.753 266 C CB -1.393 26.372 27.740 0.042 0.000 2.029 266 C HN 0.272 nan 8.230 nan 0.000 0.478 267 F N 0.814 120.776 119.950 0.020 0.000 2.206 267 F HA 0.008 4.532 4.527 -0.005 0.000 0.298 267 F C 2.177 177.874 175.800 -0.171 0.000 1.090 267 F CA 1.232 59.110 58.000 -0.204 0.000 1.323 267 F CB -0.195 38.789 39.000 -0.027 0.000 1.028 267 F HN 0.100 nan 8.300 nan 0.000 0.492 268 L N -0.226 121.107 121.223 0.183 0.000 2.093 268 L HA -0.229 4.108 4.340 -0.005 0.000 0.208 268 L C 2.290 179.154 176.870 -0.010 0.000 1.085 268 L CA 1.156 56.064 54.840 0.114 0.000 0.755 268 L CB -0.576 41.561 42.059 0.130 0.000 0.904 268 L HN 0.170 nan 8.230 nan 0.000 0.435 269 I N -0.283 120.263 120.570 -0.039 0.000 2.315 269 I HA -0.273 3.894 4.170 -0.005 0.000 0.248 269 I C 2.602 178.600 176.117 -0.199 0.000 1.117 269 I CA 0.993 62.245 61.300 -0.080 0.000 1.404 269 I CB -0.199 37.775 38.000 -0.042 0.000 1.071 269 I HN 0.163 nan 8.210 nan 0.000 0.419 270 K N 1.340 121.507 120.400 -0.389 0.000 2.057 270 K HA -0.116 4.201 4.320 -0.005 0.000 0.207 270 K C 2.100 178.389 176.600 -0.519 0.000 1.049 270 K CA 1.640 57.515 56.287 -0.686 0.000 0.931 270 K CB -0.181 31.416 32.500 -1.505 0.000 0.714 270 K HN 0.149 nan 8.250 nan 0.000 0.440 271 M N 0.147 119.527 119.600 -0.368 0.000 2.202 271 M HA -0.177 4.300 4.480 -0.005 0.000 0.262 271 M C 1.958 178.207 176.300 -0.085 0.000 1.063 271 M CA 1.639 56.855 55.300 -0.141 0.000 1.097 271 M CB -0.273 32.326 32.600 -0.002 0.000 1.382 271 M HN 0.145 nan 8.290 nan 0.000 0.413 272 E N 1.454 121.599 120.200 -0.092 0.000 2.038 272 E HA -0.231 4.116 4.350 -0.005 0.000 0.195 272 E C 1.695 178.259 176.600 -0.060 0.000 1.000 272 E CA 1.699 58.065 56.400 -0.057 0.000 0.803 272 E CB -0.257 29.412 29.700 -0.052 0.000 0.750 272 E HN 0.599 nan 8.360 nan 0.000 0.448 273 Q N -0.198 119.546 119.800 -0.093 0.000 2.387 273 Q HA -0.032 4.304 4.340 -0.005 0.000 0.211 273 Q C -0.086 175.877 176.000 -0.062 0.000 0.952 273 Q CA 0.532 56.289 55.803 -0.078 0.000 0.957 273 Q CB 0.254 28.934 28.738 -0.096 0.000 1.002 273 Q HN 0.265 nan 8.270 nan 0.000 0.502 274 E N 0.971 121.141 120.200 -0.049 0.000 2.558 274 E HA 0.082 4.429 4.350 -0.005 0.000 0.205 274 E C 0.877 177.476 176.600 -0.001 0.000 1.006 274 E CA -0.195 56.198 56.400 -0.012 0.000 0.961 274 E CB 0.456 30.167 29.700 0.017 0.000 1.044 274 E HN 0.355 nan 8.360 nan 0.000 0.465 275 K N 1.854 122.249 120.400 -0.009 0.000 2.089 275 K HA -0.220 4.097 4.320 -0.005 0.000 0.210 275 K C 1.629 178.230 176.600 0.002 0.000 1.048 275 K CA 2.139 58.425 56.287 -0.002 0.000 0.926 275 K CB 0.158 32.655 32.500 -0.006 0.000 0.714 275 K HN 0.208 nan 8.250 nan 0.000 0.448 276 D N -0.462 119.938 120.400 -0.000 0.000 2.119 276 D HA -0.173 4.464 4.640 -0.005 0.000 0.231 276 D C 1.146 177.450 176.300 0.007 0.000 0.999 276 D CA 1.414 55.415 54.000 0.003 0.000 0.915 276 D CB -0.965 39.836 40.800 0.000 0.000 1.017 276 D HN 0.142 nan 8.370 nan 0.000 0.437 277 N N 0.617 119.322 118.700 0.008 0.000 2.029 277 N HA -0.305 4.431 4.740 -0.005 0.000 0.148 277 N C 0.383 175.900 175.510 0.011 0.000 0.594 277 N CA 2.074 55.132 53.050 0.012 0.000 0.868 277 N CB -0.731 37.769 38.487 0.021 0.000 0.874 277 N HN 0.381 nan 8.380 nan 0.000 1.252 278 Q N -0.127 119.681 119.800 0.013 0.000 2.345 278 Q HA -0.270 4.067 4.340 -0.005 0.000 0.372 278 Q C -0.067 175.938 176.000 0.009 0.000 1.273 278 Q CA 1.238 57.048 55.803 0.013 0.000 1.201 278 Q CB -0.481 28.264 28.738 0.013 0.000 1.409 278 Q HN 0.546 nan 8.270 nan 0.000 0.332 279 K N -1.414 118.988 120.400 0.004 0.000 2.195 279 K HA -0.016 4.300 4.320 -0.005 0.000 0.153 279 K C -0.058 176.529 176.600 -0.022 0.000 1.989 279 K CA 0.661 56.946 56.287 -0.004 0.000 1.067 279 K CB 0.059 32.558 32.500 -0.002 0.000 1.964 279 K HN 0.357 nan 8.250 nan 0.000 0.482 280 S N 1.878 117.570 115.700 -0.014 0.000 2.549 280 S HA 0.076 4.543 4.470 -0.005 0.000 0.286 280 S C 0.930 175.463 174.600 -0.113 0.000 1.314 280 S CA -0.110 58.062 58.200 -0.047 0.000 1.062 280 S CB 0.907 64.134 63.200 0.045 0.000 0.865 280 S HN 0.048 nan 8.310 nan 0.000 0.498 281 E N 1.305 121.336 120.200 -0.281 0.000 2.472 281 E HA -0.046 4.301 4.350 -0.005 0.000 0.200 281 E C -0.450 175.943 176.600 -0.346 0.000 1.046 281 E CA 0.502 56.714 56.400 -0.313 0.000 0.871 281 E CB -0.400 29.075 29.700 -0.376 0.000 0.806 281 E HN 0.784 nan 8.360 nan 0.000 0.533 282 F N 2.705 122.597 119.950 -0.097 0.000 2.567 282 F HA 0.147 4.671 4.527 -0.005 0.000 0.352 282 F C 0.653 176.439 175.800 -0.024 0.000 1.229 282 F CA -0.672 57.194 58.000 -0.224 0.000 1.228 282 F CB -0.635 38.033 39.000 -0.553 0.000 1.568 282 F HN -0.051 nan 8.300 nan 0.000 0.634 283 N N -0.399 118.471 118.700 0.284 0.000 2.831 283 N HA 0.451 5.188 4.740 -0.005 0.000 0.276 283 N C 0.535 176.210 175.510 0.275 0.000 1.416 283 N CA -0.864 52.317 53.050 0.219 0.000 0.799 283 N CB 0.985 39.544 38.487 0.121 0.000 1.554 283 N HN -0.067 nan 8.380 nan 0.000 0.541 284 I N -0.501 120.170 120.570 0.169 0.000 2.179 284 I HA -0.160 4.007 4.170 -0.005 0.000 0.242 284 I C 2.066 178.234 176.117 0.086 0.000 1.088 284 I CA 1.589 62.962 61.300 0.123 0.000 1.357 284 I CB -1.133 36.918 38.000 0.085 0.000 1.051 284 I HN 0.759 nan 8.210 nan 0.000 0.409 285 E N 1.445 121.695 120.200 0.082 0.000 2.130 285 E HA -0.225 4.122 4.350 -0.005 0.000 0.196 285 E C 1.964 178.601 176.600 0.061 0.000 0.998 285 E CA 1.460 57.898 56.400 0.063 0.000 0.806 285 E CB -0.128 29.607 29.700 0.058 0.000 0.738 285 E HN 0.345 nan 8.360 nan 0.000 0.459 286 N N -0.494 118.262 118.700 0.093 0.000 2.333 286 N HA -0.083 4.654 4.740 -0.005 0.000 0.178 286 N C 1.627 177.111 175.510 -0.044 0.000 1.018 286 N CA 0.493 53.602 53.050 0.098 0.000 0.882 286 N CB -0.195 38.413 38.487 0.202 0.000 0.984 286 N HN 0.172 nan 8.380 nan 0.000 0.434 287 L N 1.350 122.450 121.223 -0.206 0.000 1.955 287 L HA -0.138 4.199 4.340 -0.005 0.000 0.213 287 L C 2.102 178.816 176.870 -0.259 0.000 1.072 287 L CA 1.611 56.050 54.840 -0.668 0.000 0.755 287 L CB -1.031 40.767 42.059 -0.434 0.000 0.888 287 L HN -0.113 nan 8.230 nan 0.000 0.432 288 V N 0.483 120.350 119.914 -0.079 0.000 2.282 288 V HA -0.297 3.820 4.120 -0.005 0.000 0.249 288 V C 2.645 178.765 176.094 0.045 0.000 1.057 288 V CA 2.028 64.340 62.300 0.020 0.000 1.032 288 V CB -1.848 30.004 31.823 0.049 0.000 0.645 288 V HN 0.684 nan 8.190 nan 0.000 0.447 289 G N -1.556 107.264 108.800 0.034 0.000 2.418 289 G HA2 -0.292 3.664 3.960 -0.005 0.000 0.217 289 G HA3 -0.292 3.664 3.960 -0.005 0.000 0.217 289 G C 1.754 176.690 174.900 0.061 0.000 1.158 289 G CA 1.510 46.647 45.100 0.061 0.000 0.771 289 G HN 0.437 nan 8.290 nan 0.000 0.545 290 T N -0.070 114.500 114.554 0.027 0.000 2.821 290 T HA -0.063 4.284 4.350 -0.005 0.000 0.267 290 T C 2.539 177.222 174.700 -0.029 0.000 1.046 290 T CA 1.283 63.409 62.100 0.044 0.000 1.139 290 T CB -0.183 68.752 68.868 0.112 0.000 0.871 290 T HN 0.023 nan 8.240 nan 0.000 0.454 291 V N 1.558 121.451 119.914 -0.035 0.000 2.295 291 V HA -0.102 4.014 4.120 -0.005 0.000 0.246 291 V C 2.908 179.083 176.094 0.136 0.000 1.049 291 V CA 1.830 64.104 62.300 -0.043 0.000 1.024 291 V CB -1.155 30.709 31.823 0.068 0.000 0.648 291 V HN 0.560 nan 8.190 nan 0.000 0.447 292 A N -0.385 122.565 122.820 0.216 0.000 2.024 292 A HA -0.262 4.055 4.320 -0.005 0.000 0.220 292 A C 1.885 179.585 177.584 0.193 0.000 1.164 292 A CA 2.071 54.295 52.037 0.313 0.000 0.643 292 A CB -0.576 18.591 19.000 0.278 0.000 0.806 292 A HN 0.564 nan 8.150 nan 0.000 0.451 293 D N -0.150 120.305 120.400 0.092 0.000 2.183 293 D HA -0.046 4.591 4.640 -0.005 0.000 0.203 293 D C 1.896 178.170 176.300 -0.045 0.000 0.969 293 D CA 0.649 54.675 54.000 0.042 0.000 0.842 293 D CB -0.201 40.629 40.800 0.050 0.000 0.957 293 D HN 0.454 nan 8.370 nan 0.000 0.484 294 L N -0.611 120.524 121.223 -0.148 0.000 2.083 294 L HA -0.124 4.213 4.340 -0.005 0.000 0.209 294 L C 2.144 178.805 176.870 -0.347 0.000 1.083 294 L CA 0.866 55.522 54.840 -0.307 0.000 0.752 294 L CB -0.431 41.307 42.059 -0.534 0.000 0.899 294 L HN 0.019 nan 8.230 nan 0.000 0.433 295 F N -0.502 119.240 119.950 -0.347 0.000 2.128 295 F HA -0.166 4.358 4.527 -0.006 0.000 0.295 295 F C 2.436 177.917 175.800 -0.532 0.000 1.100 295 F CA 1.113 58.759 58.000 -0.589 0.000 1.260 295 F CB -0.506 37.812 39.000 -1.137 0.000 1.009 295 F HN -0.247 nan 8.300 nan 0.000 0.476 296 V N -0.334 119.496 119.914 -0.140 0.000 2.407 296 V HA -0.274 3.843 4.120 -0.005 0.000 0.248 296 V C 2.347 178.452 176.094 0.018 0.000 1.055 296 V CA 1.898 64.197 62.300 -0.002 0.000 1.049 296 V CB -1.179 30.714 31.823 0.117 0.000 0.662 296 V HN 0.364 nan 8.190 nan 0.000 0.455 297 A N -0.091 122.722 122.820 -0.011 0.000 1.984 297 A HA 0.237 4.554 4.320 -0.005 0.000 0.214 297 A C 2.186 179.759 177.584 -0.019 0.000 1.173 297 A CA 1.144 53.188 52.037 0.011 0.000 0.673 297 A CB -0.477 18.536 19.000 0.023 0.000 0.830 297 A HN 0.517 nan 8.150 nan 0.000 0.453 298 G N -1.879 106.870 108.800 -0.086 0.000 3.088 298 G HA2 0.254 4.211 3.960 -0.005 0.000 0.217 298 G HA3 0.254 4.211 3.960 -0.005 0.000 0.217 298 G C 1.091 175.934 174.900 -0.094 0.000 1.159 298 G CA 1.128 46.174 45.100 -0.091 0.000 0.760 298 G HN 0.358 nan 8.290 nan 0.000 0.550 299 T N 0.305 114.789 114.554 -0.116 0.000 3.115 299 T HA 0.046 4.392 4.350 -0.005 0.000 0.235 299 T C 1.996 176.614 174.700 -0.137 0.000 0.999 299 T CA 0.739 62.774 62.100 -0.109 0.000 1.276 299 T CB 0.014 68.809 68.868 -0.121 0.000 0.967 299 T HN 0.147 nan 8.240 nan 0.000 0.420 300 E N 1.075 121.127 120.200 -0.247 0.000 2.265 300 E HA -0.096 4.251 4.350 -0.005 0.000 0.196 300 E C 2.246 178.658 176.600 -0.313 0.000 0.996 300 E CA 1.373 57.495 56.400 -0.463 0.000 0.832 300 E CB -0.317 28.688 29.700 -1.157 0.000 0.756 300 E HN 0.675 nan 8.360 nan 0.000 0.491 301 T N -3.563 110.905 114.554 -0.142 0.000 2.732 301 T HA -0.094 4.253 4.350 -0.005 0.000 0.261 301 T C 2.005 176.705 174.700 -0.001 0.000 1.040 301 T CA 1.555 63.635 62.100 -0.033 0.000 1.145 301 T CB -0.817 68.062 68.868 0.019 0.000 0.866 301 T HN -0.003 nan 8.240 nan 0.000 0.427 302 T N 1.986 116.549 114.554 0.015 0.000 2.746 302 T HA -0.099 4.248 4.350 -0.005 0.000 0.267 302 T C 2.314 177.054 174.700 0.068 0.000 1.039 302 T CA 1.457 63.597 62.100 0.066 0.000 1.142 302 T CB -0.732 68.192 68.868 0.094 0.000 0.866 302 T HN 0.493 nan 8.240 nan 0.000 0.444 303 S N 0.950 116.658 115.700 0.014 0.000 2.359 303 S HA -0.199 4.268 4.470 -0.005 0.000 0.223 303 S C 2.186 176.797 174.600 0.018 0.000 1.039 303 S CA 2.123 60.318 58.200 -0.008 0.000 1.042 303 S CB -0.919 62.228 63.200 -0.088 0.000 0.915 303 S HN 0.584 nan 8.310 nan 0.000 0.439 304 T N 0.951 115.508 114.554 0.006 0.000 2.881 304 T HA -0.057 4.290 4.350 -0.005 0.000 0.270 304 T C 1.791 176.581 174.700 0.149 0.000 1.068 304 T CA 1.758 63.900 62.100 0.071 0.000 1.131 304 T CB -0.640 68.278 68.868 0.084 0.000 0.871 304 T HN 0.544 nan 8.240 nan 0.000 0.479 305 T N 1.996 116.627 114.554 0.129 0.000 2.894 305 T HA 0.206 4.553 4.350 -0.005 0.000 0.258 305 T C 2.010 176.811 174.700 0.168 0.000 1.043 305 T CA 0.434 62.627 62.100 0.156 0.000 1.141 305 T CB -0.277 68.648 68.868 0.095 0.000 0.873 305 T HN 0.245 nan 8.240 nan 0.000 0.449 306 L N 0.550 121.864 121.223 0.152 0.000 2.046 306 L HA -0.075 4.262 4.340 -0.005 0.000 0.208 306 L C 3.031 180.000 176.870 0.165 0.000 1.077 306 L CA 1.230 56.166 54.840 0.160 0.000 0.747 306 L CB -0.503 41.649 42.059 0.155 0.000 0.896 306 L HN 0.114 nan 8.230 nan 0.000 0.432 307 R N -0.357 120.238 120.500 0.158 0.000 2.082 307 R HA -0.230 4.107 4.340 -0.005 0.000 0.234 307 R C 2.341 178.778 176.300 0.229 0.000 1.136 307 R CA 2.072 58.289 56.100 0.195 0.000 0.935 307 R CB -0.689 29.694 30.300 0.137 0.000 0.842 307 R HN 0.355 nan 8.270 nan 0.000 0.430 308 Y N -0.057 120.304 120.300 0.101 0.000 2.352 308 Y HA -0.160 4.387 4.550 -0.006 0.000 0.292 308 Y C 2.212 178.085 175.900 -0.045 0.000 1.136 308 Y CA 0.759 58.879 58.100 0.033 0.000 1.227 308 Y CB -0.107 38.394 38.460 0.069 0.000 0.991 308 Y HN 0.262 nan 8.280 nan 0.000 0.545 309 G N 0.026 108.943 108.800 0.195 0.000 2.414 309 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.215 309 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.215 309 G C 1.520 176.431 174.900 0.018 0.000 1.188 309 G CA 0.956 46.104 45.100 0.079 0.000 0.783 309 G HN 0.343 nan 8.290 nan 0.000 0.537 310 L N -0.092 121.179 121.223 0.079 0.000 2.042 310 L HA -0.058 4.279 4.340 -0.005 0.000 0.210 310 L C 2.703 179.525 176.870 -0.080 0.000 1.076 310 L CA 0.615 55.493 54.840 0.062 0.000 0.749 310 L CB -0.462 41.712 42.059 0.191 0.000 0.893 310 L HN 0.242 nan 8.230 nan 0.000 0.432 311 L N -0.214 120.877 121.223 -0.220 0.000 2.083 311 L HA -0.193 4.144 4.340 -0.005 0.000 0.209 311 L C 2.199 178.859 176.870 -0.351 0.000 1.083 311 L CA 1.747 56.224 54.840 -0.605 0.000 0.752 311 L CB -0.328 41.192 42.059 -0.898 0.000 0.899 311 L HN 0.118 nan 8.230 nan 0.000 0.433 312 L N -1.601 119.453 121.223 -0.281 0.000 2.179 312 L HA -0.110 4.227 4.340 -0.005 0.000 0.208 312 L C 2.360 179.062 176.870 -0.279 0.000 1.096 312 L CA 0.673 55.254 54.840 -0.433 0.000 0.779 312 L CB -0.346 41.122 42.059 -0.985 0.000 0.922 312 L HN 0.253 nan 8.230 nan 0.000 0.443 313 L N -0.776 120.334 121.223 -0.188 0.000 2.093 313 L HA -0.216 4.120 4.340 -0.005 0.000 0.208 313 L C 2.456 179.303 176.870 -0.038 0.000 1.085 313 L CA 0.991 55.799 54.840 -0.053 0.000 0.755 313 L CB -0.354 41.702 42.059 -0.005 0.000 0.904 313 L HN 0.280 nan 8.230 nan 0.000 0.435 314 L N 0.278 121.441 121.223 -0.099 0.000 2.017 314 L HA -0.250 4.087 4.340 -0.005 0.000 0.208 314 L C 2.654 179.454 176.870 -0.117 0.000 1.073 314 L CA 1.612 56.384 54.840 -0.113 0.000 0.745 314 L CB -0.143 41.821 42.059 -0.158 0.000 0.894 314 L HN 0.227 nan 8.230 nan 0.000 0.432 315 K N -0.540 119.768 120.400 -0.154 0.000 2.283 315 K HA -0.141 4.176 4.320 -0.005 0.000 0.202 315 K C -0.092 176.299 176.600 -0.348 0.000 1.048 315 K CA 1.132 57.278 56.287 -0.235 0.000 0.948 315 K CB -0.072 32.274 32.500 -0.257 0.000 0.742 315 K HN 0.418 nan 8.250 nan 0.000 0.458 316 H N -0.472 118.544 119.070 -0.090 0.000 2.530 316 H HA 0.234 4.787 4.556 -0.005 0.000 0.246 316 H C -2.214 173.125 175.328 0.018 0.000 1.346 316 H CA -2.133 53.911 56.048 -0.008 0.000 1.424 316 H CB 1.534 31.331 29.762 0.058 0.000 1.445 316 H HN 0.099 nan 8.280 nan 0.000 0.511 317 P HA -0.232 nan 4.420 nan 0.000 0.215 317 P C 1.818 179.161 177.300 0.070 0.000 1.157 317 P CA 1.196 64.323 63.100 0.046 0.000 0.868 317 P CB 0.495 32.200 31.700 0.009 0.000 0.788 318 E N 0.236 120.486 120.200 0.083 0.000 2.058 318 E HA -0.151 4.196 4.350 -0.005 0.000 0.194 318 E C 1.929 178.590 176.600 0.101 0.000 0.997 318 E CA 1.584 58.029 56.400 0.075 0.000 0.801 318 E CB -1.568 28.181 29.700 0.081 0.000 0.746 318 E HN 0.073 nan 8.360 nan 0.000 0.450 319 V N 1.941 121.972 119.914 0.196 0.000 2.261 319 V HA -0.245 3.872 4.120 -0.005 0.000 0.246 319 V C 2.644 178.876 176.094 0.230 0.000 1.047 319 V CA 2.469 64.944 62.300 0.292 0.000 1.015 319 V CB -1.057 30.992 31.823 0.377 0.000 0.642 319 V HN 0.369 nan 8.190 nan 0.000 0.446 320 T N 0.308 114.965 114.554 0.172 0.000 2.737 320 T HA -0.214 4.133 4.350 -0.005 0.000 0.269 320 T C 1.984 176.731 174.700 0.079 0.000 1.040 320 T CA 1.606 63.779 62.100 0.122 0.000 1.142 320 T CB -0.462 68.456 68.868 0.083 0.000 0.861 320 T HN 0.587 nan 8.240 nan 0.000 0.456 321 A N 1.686 124.536 122.820 0.050 0.000 1.841 321 A HA -0.150 4.167 4.320 -0.005 0.000 0.216 321 A C 2.236 179.806 177.584 -0.023 0.000 1.199 321 A CA 2.030 54.074 52.037 0.012 0.000 0.621 321 A CB -0.698 18.300 19.000 -0.002 0.000 0.835 321 A HN 0.433 nan 8.150 nan 0.000 0.445 322 K N -0.691 119.654 120.400 -0.092 0.000 2.127 322 K HA -0.155 4.162 4.320 -0.005 0.000 0.208 322 K C 1.830 178.351 176.600 -0.132 0.000 1.047 322 K CA 1.707 57.843 56.287 -0.252 0.000 0.927 322 K CB -0.351 31.718 32.500 -0.717 0.000 0.716 322 K HN 0.282 nan 8.250 nan 0.000 0.450 323 V N 0.746 120.685 119.914 0.041 0.000 2.295 323 V HA -0.269 3.848 4.120 -0.005 0.000 0.246 323 V C 2.225 178.362 176.094 0.072 0.000 1.049 323 V CA 1.757 64.142 62.300 0.142 0.000 1.024 323 V CB -0.437 31.499 31.823 0.188 0.000 0.648 323 V HN 0.399 nan 8.190 nan 0.000 0.447 324 Q N -0.588 119.241 119.800 0.047 0.000 2.124 324 Q HA -0.235 4.101 4.340 -0.005 0.000 0.202 324 Q C 2.450 178.462 176.000 0.019 0.000 0.977 324 Q CA 1.656 57.477 55.803 0.031 0.000 0.850 324 Q CB -0.186 28.569 28.738 0.028 0.000 0.901 324 Q HN 0.613 nan 8.270 nan 0.000 0.429 325 E N 0.720 120.921 120.200 0.002 0.000 2.150 325 E HA -0.213 4.134 4.350 -0.005 0.000 0.193 325 E C 1.395 178.013 176.600 0.031 0.000 0.985 325 E CA 0.978 57.377 56.400 -0.001 0.000 0.814 325 E CB 0.210 29.884 29.700 -0.042 0.000 0.752 325 E HN 0.421 nan 8.360 nan 0.000 0.466 326 E N 0.068 120.289 120.200 0.036 0.000 2.112 326 E HA -0.058 4.289 4.350 -0.005 0.000 0.190 326 E C 2.316 178.984 176.600 0.113 0.000 0.979 326 E CA 0.431 56.877 56.400 0.077 0.000 0.814 326 E CB 0.046 29.805 29.700 0.098 0.000 0.762 326 E HN 0.307 nan 8.360 nan 0.000 0.460 327 I N 1.453 122.070 120.570 0.079 0.000 2.208 327 I HA -0.279 3.888 4.170 -0.005 0.000 0.245 327 I C 2.273 178.416 176.117 0.043 0.000 1.097 327 I CA 1.363 62.697 61.300 0.056 0.000 1.363 327 I CB -0.224 37.787 38.000 0.019 0.000 1.051 327 I HN 0.086 nan 8.210 nan 0.000 0.413 328 D N 0.090 120.512 120.400 0.037 0.000 2.097 328 D HA -0.274 4.363 4.640 -0.005 0.000 0.195 328 D C 2.270 178.588 176.300 0.031 0.000 0.989 328 D CA 1.363 55.370 54.000 0.011 0.000 0.827 328 D CB -0.062 40.743 40.800 0.008 0.000 0.966 328 D HN 0.317 nan 8.370 nan 0.000 0.456 329 H N -0.072 118.993 119.070 -0.008 0.000 2.293 329 H HA -0.063 4.490 4.556 -0.005 0.000 0.300 329 H C 1.951 177.277 175.328 -0.002 0.000 1.082 329 H CA 1.850 57.895 56.048 -0.004 0.000 1.308 329 H CB -0.223 29.541 29.762 0.003 0.000 1.375 329 H HN 0.122 nan 8.280 nan 0.000 0.495 330 V N 0.749 120.798 119.914 0.225 0.000 2.649 330 V HA -0.112 4.005 4.120 -0.005 0.000 0.248 330 V C 2.633 178.753 176.094 0.044 0.000 1.054 330 V CA 1.456 63.848 62.300 0.153 0.000 1.073 330 V CB -0.134 31.824 31.823 0.226 0.000 0.699 330 V HN 0.325 nan 8.190 nan 0.000 0.463 331 I N -1.154 119.441 120.570 0.040 0.000 3.194 331 I HA 0.534 4.701 4.170 -0.005 0.000 0.271 331 I C 1.297 177.402 176.117 -0.019 0.000 1.150 331 I CA 0.929 62.242 61.300 0.021 0.000 1.440 331 I CB 0.104 38.123 38.000 0.032 0.000 1.276 331 I HN 0.443 nan 8.210 nan 0.000 0.457 332 G N 1.753 110.524 108.800 -0.048 0.000 2.526 332 G HA2 -0.141 3.815 3.960 -0.005 0.000 0.250 332 G HA3 -0.141 3.815 3.960 -0.005 0.000 0.250 332 G C -0.038 174.753 174.900 -0.182 0.000 1.289 332 G CA -0.409 44.625 45.100 -0.111 0.000 0.947 332 G HN 0.236 nan 8.290 nan 0.000 0.517 333 R N -0.421 119.836 120.500 -0.405 0.000 2.472 333 R HA 0.324 4.661 4.340 -0.005 0.000 0.279 333 R C 1.226 177.240 176.300 -0.477 0.000 0.953 333 R CA 0.645 56.480 56.100 -0.442 0.000 1.088 333 R CB 0.497 30.527 30.300 -0.451 0.000 1.197 333 R HN 0.707 nan 8.270 nan 0.000 0.536 334 H N 0.551 119.616 119.070 -0.007 0.000 2.326 334 H HA 0.119 4.672 4.556 -0.005 0.000 0.272 334 H C 0.445 175.777 175.328 0.006 0.000 0.949 334 H CA -0.434 55.612 56.048 -0.002 0.000 1.175 334 H CB 0.306 30.064 29.762 -0.006 0.000 1.462 334 H HN -0.018 nan 8.280 nan 0.000 0.514 335 R N 1.266 121.833 120.500 0.110 0.000 2.528 335 R HA 0.432 4.769 4.340 -0.005 0.000 0.271 335 R C -0.492 175.838 176.300 0.051 0.000 1.056 335 R CA -0.469 55.674 56.100 0.072 0.000 1.117 335 R CB 0.898 31.234 30.300 0.060 0.000 1.085 335 R HN -0.114 nan 8.270 nan 0.000 0.530 336 S N 2.673 118.405 115.700 0.053 0.000 2.580 336 S HA 0.282 4.749 4.470 -0.005 0.000 0.274 336 S C -2.035 172.595 174.600 0.049 0.000 1.329 336 S CA -0.957 57.276 58.200 0.055 0.000 1.036 336 S CB 0.775 64.015 63.200 0.067 0.000 0.919 336 S HN 0.634 nan 8.310 nan 0.000 0.515 337 P HA 0.280 nan 4.420 nan 0.000 0.275 337 P C -0.593 176.757 177.300 0.084 0.000 1.228 337 P CA -0.427 62.699 63.100 0.042 0.000 0.786 337 P CB 0.203 31.870 31.700 -0.055 0.000 0.927 338 C N 1.697 121.087 119.300 0.150 0.000 3.044 338 C HA 0.489 4.946 4.460 -0.005 0.000 0.315 338 C C 1.918 177.053 174.990 0.242 0.000 1.320 338 C CA -0.939 58.170 59.018 0.151 0.000 1.582 338 C CB 0.605 28.404 27.740 0.098 0.000 2.039 338 C HN 0.392 nan 8.230 nan 0.000 0.466 339 M N 0.832 120.513 119.600 0.135 0.000 2.279 339 M HA -0.087 4.390 4.480 -0.005 0.000 0.264 339 M C 2.067 178.344 176.300 -0.039 0.000 1.062 339 M CA 1.456 56.770 55.300 0.023 0.000 1.099 339 M CB -1.274 31.298 32.600 -0.046 0.000 1.394 339 M HN 0.778 nan 8.290 nan 0.000 0.426 340 Q N 0.478 120.300 119.800 0.036 0.000 2.291 340 Q HA -0.124 4.212 4.340 -0.005 0.000 0.205 340 Q C 1.274 177.328 176.000 0.089 0.000 0.970 340 Q CA 1.039 56.867 55.803 0.041 0.000 0.876 340 Q CB -0.265 28.520 28.738 0.078 0.000 0.935 340 Q HN 0.531 nan 8.270 nan 0.000 0.455 341 D N -0.275 120.217 120.400 0.152 0.000 2.224 341 D HA -0.126 4.511 4.640 -0.005 0.000 0.205 341 D C 1.765 178.162 176.300 0.163 0.000 0.965 341 D CA 0.415 54.557 54.000 0.237 0.000 0.852 341 D CB -0.144 40.844 40.800 0.314 0.000 0.947 341 D HN 0.219 nan 8.370 nan 0.000 0.494 342 R N 1.168 121.590 120.500 -0.129 0.000 2.117 342 R HA -0.142 4.195 4.340 -0.005 0.000 0.243 342 R C 1.991 178.129 176.300 -0.269 0.000 1.143 342 R CA 1.729 57.545 56.100 -0.473 0.000 0.968 342 R CB -0.038 29.636 30.300 -1.042 0.000 0.863 342 R HN 0.171 nan 8.270 nan 0.000 0.444 343 S N -1.610 113.945 115.700 -0.241 0.000 2.555 343 S HA -0.078 4.389 4.470 -0.005 0.000 0.230 343 S C 0.824 175.230 174.600 -0.324 0.000 0.978 343 S CA 0.775 58.801 58.200 -0.290 0.000 0.934 343 S CB -0.157 62.847 63.200 -0.326 0.000 0.766 343 S HN 0.551 nan 8.310 nan 0.000 0.533 344 H N -0.201 118.869 119.070 -0.000 0.000 2.893 344 H HA 0.471 5.024 4.556 -0.005 0.000 0.270 344 H C -0.075 175.293 175.328 0.066 0.000 1.095 344 H CA -0.096 55.978 56.048 0.044 0.000 1.186 344 H CB 0.374 30.179 29.762 0.072 0.000 1.562 344 H HN 0.345 nan 8.280 nan 0.000 0.536 345 M N 1.793 121.481 119.600 0.148 0.000 2.746 345 M HA 0.189 4.666 4.480 -0.005 0.000 0.209 345 M C -1.970 174.399 176.300 0.115 0.000 1.077 345 M CA -1.565 53.834 55.300 0.165 0.000 0.695 345 M CB 1.653 34.404 32.600 0.251 0.000 1.416 345 M HN -0.028 nan 8.290 nan 0.000 0.459 346 P HA -0.254 nan 4.420 nan 0.000 0.216 346 P C 1.156 178.561 177.300 0.176 0.000 1.154 346 P CA 1.754 64.925 63.100 0.118 0.000 0.865 346 P CB 0.048 31.844 31.700 0.160 0.000 0.789 347 Y N 1.007 121.362 120.300 0.093 0.000 2.242 347 Y HA -0.121 4.426 4.550 -0.005 0.000 0.291 347 Y C 2.380 178.340 175.900 0.100 0.000 1.137 347 Y CA 2.127 60.283 58.100 0.094 0.000 1.181 347 Y CB -0.817 37.683 38.460 0.066 0.000 0.989 347 Y HN -0.089 nan 8.280 nan 0.000 0.527 348 T N -0.387 114.332 114.554 0.275 0.000 2.867 348 T HA -0.164 4.183 4.350 -0.005 0.000 0.268 348 T C 1.428 176.214 174.700 0.143 0.000 1.057 348 T CA 1.429 63.671 62.100 0.237 0.000 1.136 348 T CB -0.304 68.744 68.868 0.300 0.000 0.874 348 T HN 0.335 nan 8.240 nan 0.000 0.466 349 D N 1.291 121.715 120.400 0.039 0.000 2.117 349 D HA 0.003 4.640 4.640 -0.005 0.000 0.197 349 D C 2.259 178.546 176.300 -0.022 0.000 0.987 349 D CA 1.140 55.053 54.000 -0.145 0.000 0.829 349 D CB -0.258 40.175 40.800 -0.611 0.000 0.961 349 D HN 0.371 nan 8.370 nan 0.000 0.460 350 A N -0.107 122.737 122.820 0.040 0.000 2.015 350 A HA -0.059 4.258 4.320 -0.005 0.000 0.219 350 A C 2.504 179.996 177.584 -0.154 0.000 1.163 350 A CA 1.004 53.064 52.037 0.039 0.000 0.646 350 A CB -0.420 18.596 19.000 0.028 0.000 0.806 350 A HN 0.186 nan 8.150 nan 0.000 0.448 351 V N -0.324 119.501 119.914 -0.149 0.000 2.307 351 V HA -0.202 3.915 4.120 -0.005 0.000 0.245 351 V C 2.579 178.696 176.094 0.037 0.000 1.045 351 V CA 1.961 64.226 62.300 -0.057 0.000 1.024 351 V CB -0.717 31.142 31.823 0.061 0.000 0.651 351 V HN 0.381 nan 8.190 nan 0.000 0.449 352 V N -0.315 119.616 119.914 0.027 0.000 2.295 352 V HA -0.302 3.815 4.120 -0.005 0.000 0.246 352 V C 2.290 178.323 176.094 -0.102 0.000 1.049 352 V CA 2.354 64.660 62.300 0.010 0.000 1.024 352 V CB -1.009 30.827 31.823 0.021 0.000 0.648 352 V HN 0.580 nan 8.190 nan 0.000 0.447 353 H N 0.189 119.057 119.070 -0.335 0.000 2.290 353 H HA -0.189 4.364 4.556 -0.005 0.000 0.298 353 H C 2.354 177.378 175.328 -0.507 0.000 1.087 353 H CA 2.059 57.685 56.048 -0.704 0.000 1.291 353 H CB -0.099 28.764 29.762 -1.498 0.000 1.369 353 H HN 0.426 nan 8.280 nan 0.000 0.492 354 E N 0.452 120.449 120.200 -0.339 0.000 2.333 354 E HA -0.100 4.247 4.350 -0.005 0.000 0.198 354 E C 1.816 178.524 176.600 0.179 0.000 1.007 354 E CA 0.625 56.983 56.400 -0.070 0.000 0.845 354 E CB -0.293 29.236 29.700 -0.284 0.000 0.766 354 E HN 0.515 nan 8.360 nan 0.000 0.507 355 I N 0.073 120.767 120.570 0.207 0.000 2.193 355 I HA -0.263 3.904 4.170 -0.005 0.000 0.240 355 I C 2.377 178.567 176.117 0.122 0.000 1.084 355 I CA 1.112 62.559 61.300 0.246 0.000 1.365 355 I CB -0.251 37.841 38.000 0.154 0.000 1.064 355 I HN 0.197 nan 8.210 nan 0.000 0.410 356 Q N 0.163 120.015 119.800 0.086 0.000 2.096 356 Q HA -0.260 4.077 4.340 -0.005 0.000 0.204 356 Q C 2.300 178.313 176.000 0.021 0.000 0.982 356 Q CA 1.500 57.323 55.803 0.034 0.000 0.850 356 Q CB -0.242 28.532 28.738 0.059 0.000 0.901 356 Q HN 0.404 nan 8.270 nan 0.000 0.422 357 R N -0.038 120.534 120.500 0.121 0.000 2.070 357 R HA -0.211 4.126 4.340 -0.005 0.000 0.232 357 R C 2.205 178.461 176.300 -0.074 0.000 1.138 357 R CA 1.564 57.678 56.100 0.023 0.000 0.936 357 R CB -0.493 29.846 30.300 0.064 0.000 0.839 357 R HN 0.262 nan 8.270 nan 0.000 0.429 358 Y N 1.087 121.335 120.300 -0.086 0.000 2.128 358 Y HA -0.287 4.260 4.550 -0.004 0.000 0.284 358 Y C 2.786 178.576 175.900 -0.183 0.000 1.154 358 Y CA 2.235 60.287 58.100 -0.080 0.000 1.149 358 Y CB -0.527 37.979 38.460 0.076 0.000 0.976 358 Y HN 0.230 nan 8.280 nan 0.000 0.505 359 S N 0.029 115.653 115.700 -0.127 0.000 2.372 359 S HA -0.294 4.173 4.470 -0.005 0.000 0.227 359 S C 1.020 175.534 174.600 -0.144 0.000 1.044 359 S CA 1.807 59.798 58.200 -0.349 0.000 1.050 359 S CB -0.787 62.313 63.200 -0.167 0.000 0.901 359 S HN 0.727 nan 8.310 nan 0.000 0.447 360 D N -0.361 119.997 120.400 -0.070 0.000 2.697 360 D HA -0.153 4.484 4.640 -0.005 0.000 0.238 360 D C 0.396 176.698 176.300 0.003 0.000 1.152 360 D CA 0.734 54.730 54.000 -0.006 0.000 0.666 360 D CB -1.634 39.217 40.800 0.085 0.000 1.037 360 D HN 0.398 nan 8.370 nan 0.000 0.423 361 L N 0.100 121.315 121.223 -0.013 0.000 1.991 361 L HA -0.172 4.165 4.340 -0.005 0.000 0.221 361 L C 0.930 177.823 176.870 0.038 0.000 1.079 361 L CA 1.933 56.790 54.840 0.028 0.000 0.778 361 L CB -0.044 42.007 42.059 -0.013 0.000 0.893 361 L HN 0.214 nan 8.230 nan 0.000 0.437 362 V N 0.365 120.282 119.914 0.005 0.000 2.250 362 V HA 0.229 4.346 4.120 -0.005 0.000 0.268 362 V C -1.526 174.575 176.094 0.012 0.000 1.043 362 V CA -1.001 61.310 62.300 0.018 0.000 0.814 362 V CB 0.563 32.397 31.823 0.017 0.000 1.072 362 V HN 0.179 nan 8.190 nan 0.000 0.451 363 P HA -0.155 nan 4.420 nan 0.000 0.214 363 P C 1.641 178.961 177.300 0.032 0.000 1.163 363 P CA 1.884 64.991 63.100 0.012 0.000 0.889 363 P CB 0.094 31.786 31.700 -0.015 0.000 0.790 364 T N -4.806 109.770 114.554 0.035 0.000 3.107 364 T HA 0.427 4.774 4.350 -0.005 0.000 0.249 364 T C 0.966 175.715 174.700 0.082 0.000 1.096 364 T CA 0.159 62.308 62.100 0.082 0.000 1.012 364 T CB -1.053 67.865 68.868 0.083 0.000 0.977 364 T HN 0.365 nan 8.240 nan 0.000 0.527 365 G N 0.876 109.710 108.800 0.056 0.000 2.877 365 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.279 365 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.279 365 G C -0.530 174.411 174.900 0.069 0.000 1.431 365 G CA -0.566 44.574 45.100 0.067 0.000 0.883 365 G HN 0.703 nan 8.290 nan 0.000 0.547 366 V N 2.898 122.855 119.914 0.072 0.000 2.607 366 V HA 0.472 4.589 4.120 -0.005 0.000 0.289 366 V C -1.149 174.964 176.094 0.031 0.000 1.053 366 V CA -0.613 61.697 62.300 0.016 0.000 0.996 366 V CB 1.485 33.285 31.823 -0.039 0.000 0.995 366 V HN 0.792 nan 8.190 nan 0.000 0.476 367 P HA 0.135 nan 4.420 nan 0.000 0.267 367 P C -0.483 176.792 177.300 -0.043 0.000 1.209 367 P CA 0.339 63.444 63.100 0.010 0.000 0.763 367 P CB 0.420 32.094 31.700 -0.042 0.000 0.816 368 H N 1.197 120.238 119.070 -0.048 0.000 2.649 368 H HA 0.741 5.294 4.556 -0.006 0.000 0.337 368 H C -0.262 175.032 175.328 -0.057 0.000 1.282 368 H CA -0.909 55.101 56.048 -0.063 0.000 1.333 368 H CB 2.194 31.928 29.762 -0.048 0.000 1.787 368 H HN 0.521 nan 8.280 nan 0.000 0.632 369 A N 0.863 123.727 122.820 0.074 0.000 2.547 369 A HA 0.389 4.706 4.320 -0.005 0.000 0.297 369 A C -0.649 176.897 177.584 -0.064 0.000 1.056 369 A CA -0.700 51.330 52.037 -0.012 0.000 0.688 369 A CB 0.899 19.867 19.000 -0.054 0.000 1.282 369 A HN 0.431 nan 8.150 nan 0.000 0.400 370 V N 0.885 120.718 119.914 -0.136 0.000 2.686 370 V HA 0.490 4.607 4.120 -0.005 0.000 0.295 370 V C 1.358 177.352 176.094 -0.167 0.000 1.055 370 V CA 0.649 62.797 62.300 -0.253 0.000 1.050 370 V CB 0.362 31.950 31.823 -0.391 0.000 0.984 370 V HN 1.395 nan 8.190 nan 0.000 0.482 371 T N 1.496 115.956 114.554 -0.157 0.000 2.821 371 T HA 0.021 4.368 4.350 -0.005 0.000 0.267 371 T C 0.795 175.447 174.700 -0.080 0.000 1.046 371 T CA 1.300 63.341 62.100 -0.099 0.000 1.139 371 T CB -0.421 68.405 68.868 -0.070 0.000 0.871 371 T HN 0.945 nan 8.240 nan 0.000 0.454 372 T N 0.331 114.827 114.554 -0.097 0.000 2.696 372 T HA 0.481 4.828 4.350 -0.005 0.000 0.291 372 T C -1.636 173.014 174.700 -0.083 0.000 1.095 372 T CA -1.062 60.996 62.100 -0.069 0.000 1.026 372 T CB 0.962 69.801 68.868 -0.049 0.000 1.390 372 T HN 0.011 nan 8.240 nan 0.000 0.513 373 D N 1.985 122.353 120.400 -0.054 0.000 2.371 373 D HA 0.429 5.066 4.640 -0.005 0.000 0.256 373 D C -0.320 175.950 176.300 -0.050 0.000 1.193 373 D CA 0.525 54.498 54.000 -0.045 0.000 0.881 373 D CB 0.379 41.167 40.800 -0.020 0.000 1.143 373 D HN 0.350 nan 8.370 nan 0.000 0.473 374 T N 2.403 116.916 114.554 -0.068 0.000 2.888 374 T HA 0.430 4.777 4.350 -0.005 0.000 0.284 374 T C 0.019 174.747 174.700 0.046 0.000 1.017 374 T CA -1.050 61.015 62.100 -0.059 0.000 1.022 374 T CB 1.304 70.036 68.868 -0.226 0.000 1.013 374 T HN 0.117 nan 8.240 nan 0.000 0.465 375 K N 1.567 122.023 120.400 0.094 0.000 2.235 375 K HA 0.529 4.846 4.320 -0.005 0.000 0.266 375 K C -1.427 175.335 176.600 0.270 0.000 0.980 375 K CA -0.605 55.771 56.287 0.149 0.000 0.849 375 K CB 1.357 33.903 32.500 0.076 0.000 1.098 375 K HN 0.490 nan 8.250 nan 0.000 0.445 376 F N 3.991 124.056 119.950 0.192 0.000 2.500 376 F HA 0.220 4.745 4.527 -0.004 0.000 0.349 376 F C -0.342 175.606 175.800 0.246 0.000 1.127 376 F CA -0.904 57.257 58.000 0.269 0.000 0.998 376 F CB 0.816 40.071 39.000 0.424 0.000 1.237 376 F HN 0.550 nan 8.300 nan 0.000 0.439 377 R N 4.581 124.943 120.500 -0.231 0.000 2.339 377 R HA -0.319 4.018 4.340 -0.005 0.000 0.240 377 R C 0.130 176.322 176.300 -0.180 0.000 0.843 377 R CA 1.284 57.264 56.100 -0.200 0.000 0.685 377 R CB -1.982 28.143 30.300 -0.293 0.000 1.778 377 R HN 1.005 nan 8.270 nan 0.000 0.540 378 N N -1.697 116.865 118.700 -0.230 0.000 2.984 378 N HA -0.237 4.500 4.740 -0.005 0.000 0.227 378 N C -0.929 174.257 175.510 -0.541 0.000 0.903 378 N CA 1.625 54.421 53.050 -0.423 0.000 0.995 378 N CB -0.615 37.507 38.487 -0.609 0.000 1.065 378 N HN 0.626 nan 8.380 nan 0.000 0.585 379 Y N 0.258 120.609 120.300 0.086 0.000 2.602 379 Y HA 0.751 5.299 4.550 -0.004 0.000 0.342 379 Y C -0.149 175.813 175.900 0.103 0.000 1.029 379 Y CA -0.837 57.321 58.100 0.097 0.000 1.080 379 Y CB 1.550 40.088 38.460 0.131 0.000 1.284 379 Y HN -0.082 nan 8.280 nan 0.000 0.485 380 L N 2.500 123.874 121.223 0.251 0.000 2.406 380 L HA 0.579 4.915 4.340 -0.005 0.000 0.272 380 L C -1.535 175.397 176.870 0.104 0.000 0.980 380 L CA -0.393 54.535 54.840 0.145 0.000 0.831 380 L CB 1.314 43.424 42.059 0.086 0.000 1.253 380 L HN 0.568 nan 8.230 nan 0.000 0.406 381 I N 6.918 127.530 120.570 0.069 0.000 2.354 381 I HA 0.333 4.500 4.170 -0.005 0.000 0.286 381 I C -2.049 174.053 176.117 -0.025 0.000 1.007 381 I CA -1.945 59.363 61.300 0.013 0.000 1.167 381 I CB 1.612 39.612 38.000 0.001 0.000 1.320 381 I HN 0.347 nan 8.210 nan 0.000 0.458 382 P HA -0.048 nan 4.420 nan 0.000 0.267 382 P C -0.426 176.847 177.300 -0.045 0.000 1.205 382 P CA -0.323 62.763 63.100 -0.024 0.000 0.765 382 P CB 0.570 32.265 31.700 -0.009 0.000 0.828 383 K N 2.892 123.261 120.400 -0.050 0.000 2.476 383 K HA -0.058 4.259 4.320 -0.005 0.000 0.273 383 K C 1.039 177.607 176.600 -0.053 0.000 1.056 383 K CA 1.303 57.553 56.287 -0.061 0.000 1.150 383 K CB -1.030 31.443 32.500 -0.046 0.000 0.838 383 K HN 0.842 nan 8.250 nan 0.000 0.486 384 G N 2.675 111.435 108.800 -0.066 0.000 2.157 384 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.239 384 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.239 384 G C 0.073 174.944 174.900 -0.049 0.000 0.982 384 G CA 0.222 45.289 45.100 -0.054 0.000 0.650 384 G HN 0.694 nan 8.290 nan 0.000 0.527 385 T N 1.849 116.370 114.554 -0.054 0.000 2.913 385 T HA 0.475 4.821 4.350 -0.005 0.000 0.297 385 T C 0.747 175.426 174.700 -0.036 0.000 1.029 385 T CA 0.647 62.719 62.100 -0.047 0.000 1.104 385 T CB 1.212 70.049 68.868 -0.052 0.000 0.964 385 T HN 0.200 nan 8.240 nan 0.000 0.532 386 T N 4.639 119.170 114.554 -0.039 0.000 2.799 386 T HA 0.245 4.592 4.350 -0.005 0.000 0.296 386 T C 0.228 174.933 174.700 0.008 0.000 0.947 386 T CA -0.274 61.810 62.100 -0.027 0.000 1.141 386 T CB -0.115 68.719 68.868 -0.056 0.000 0.891 386 T HN 0.266 nan 8.240 nan 0.000 0.533 387 I N 4.057 124.665 120.570 0.063 0.000 2.377 387 I HA 0.417 4.583 4.170 -0.005 0.000 0.293 387 I C -0.025 176.156 176.117 0.107 0.000 0.987 387 I CA -0.799 60.578 61.300 0.128 0.000 1.185 387 I CB 1.499 39.596 38.000 0.163 0.000 1.341 387 I HN 0.638 nan 8.210 nan 0.000 0.455 388 M N 5.905 125.571 119.600 0.111 0.000 1.999 388 M HA 0.532 5.009 4.480 -0.005 0.000 0.299 388 M C -0.531 175.830 176.300 0.100 0.000 0.900 388 M CA -0.287 55.077 55.300 0.108 0.000 0.904 388 M CB 1.166 33.841 32.600 0.126 0.000 1.477 388 M HN 0.646 nan 8.290 nan 0.000 0.403 389 A N 5.127 127.956 122.820 0.014 0.000 2.347 389 A HA 0.464 4.781 4.320 -0.005 0.000 0.287 389 A C -0.253 177.348 177.584 0.029 0.000 1.199 389 A CA -0.444 51.560 52.037 -0.056 0.000 0.851 389 A CB -0.067 18.793 19.000 -0.233 0.000 1.118 389 A HN 0.889 nan 8.150 nan 0.000 0.525 390 L N 5.167 126.428 121.223 0.064 0.000 2.395 390 L HA 0.052 4.389 4.340 -0.005 0.000 0.268 390 L C 1.067 177.960 176.870 0.040 0.000 1.223 390 L CA -0.164 54.730 54.840 0.090 0.000 1.093 390 L CB -0.254 41.897 42.059 0.154 0.000 1.349 390 L HN 0.852 nan 8.230 nan 0.000 0.427 391 L N 0.828 122.073 121.223 0.036 0.000 2.051 391 L HA -0.266 4.071 4.340 -0.005 0.000 0.214 391 L C 2.381 179.290 176.870 0.064 0.000 1.076 391 L CA 1.621 56.480 54.840 0.031 0.000 0.758 391 L CB -0.808 41.258 42.059 0.012 0.000 0.890 391 L HN 0.587 nan 8.230 nan 0.000 0.433 392 T N -0.532 114.064 114.554 0.072 0.000 2.737 392 T HA -0.197 4.150 4.350 -0.005 0.000 0.269 392 T C 2.095 176.879 174.700 0.139 0.000 1.040 392 T CA 1.740 63.910 62.100 0.117 0.000 1.142 392 T CB -0.287 68.593 68.868 0.020 0.000 0.861 392 T HN 0.618 nan 8.240 nan 0.000 0.456 393 S N 1.010 116.726 115.700 0.028 0.000 2.402 393 S HA -0.056 4.410 4.470 -0.005 0.000 0.229 393 S C 2.122 176.759 174.600 0.062 0.000 1.021 393 S CA 0.827 58.981 58.200 -0.077 0.000 0.974 393 S CB -0.713 62.181 63.200 -0.510 0.000 0.800 393 S HN 0.356 nan 8.310 nan 0.000 0.484 394 V N 2.377 122.362 119.914 0.118 0.000 2.255 394 V HA -0.035 4.082 4.120 -0.005 0.000 0.243 394 V C 2.593 178.915 176.094 0.379 0.000 1.038 394 V CA 1.560 64.000 62.300 0.233 0.000 1.008 394 V CB -1.086 30.842 31.823 0.175 0.000 0.645 394 V HN 0.415 nan 8.190 nan 0.000 0.449 395 L N -0.249 121.145 121.223 0.285 0.000 2.081 395 L HA -0.203 4.133 4.340 -0.005 0.000 0.212 395 L C 2.056 178.992 176.870 0.111 0.000 1.080 395 L CA 1.589 56.553 54.840 0.207 0.000 0.754 395 L CB -0.748 41.323 42.059 0.021 0.000 0.893 395 L HN 0.483 nan 8.230 nan 0.000 0.433 396 H N -0.630 118.533 119.070 0.155 0.000 2.605 396 H HA 0.096 4.650 4.556 -0.004 0.000 0.308 396 H C -0.117 175.308 175.328 0.161 0.000 1.080 396 H CA -0.347 55.773 56.048 0.121 0.000 1.119 396 H CB -0.109 29.677 29.762 0.040 0.000 1.479 396 H HN 0.231 nan 8.280 nan 0.000 0.537 397 D N 1.580 122.162 120.400 0.303 0.000 2.434 397 D HA -0.083 4.554 4.640 -0.005 0.000 0.252 397 D C 0.796 177.101 176.300 0.008 0.000 1.185 397 D CA 0.152 54.230 54.000 0.131 0.000 0.886 397 D CB 0.988 41.822 40.800 0.055 0.000 1.148 397 D HN 0.216 nan 8.370 nan 0.000 0.483 398 D N 2.866 123.282 120.400 0.028 0.000 2.172 398 D HA -0.183 4.454 4.640 -0.005 0.000 0.196 398 D C 1.437 177.684 176.300 -0.088 0.000 0.999 398 D CA 1.321 55.321 54.000 -0.000 0.000 0.856 398 D CB 0.477 41.295 40.800 0.030 0.000 0.934 398 D HN 0.310 nan 8.370 nan 0.000 0.453 399 K N -0.180 120.120 120.400 -0.166 0.000 2.168 399 K HA 0.019 4.336 4.320 -0.005 0.000 0.201 399 K C 2.039 178.378 176.600 -0.434 0.000 1.049 399 K CA 0.439 56.585 56.287 -0.235 0.000 0.974 399 K CB -0.451 31.938 32.500 -0.184 0.000 0.792 399 K HN 0.082 nan 8.250 nan 0.000 0.463 400 E N 0.264 120.005 120.200 -0.764 0.000 2.110 400 E HA -0.084 4.263 4.350 -0.005 0.000 0.193 400 E C -0.435 175.463 176.600 -1.170 0.000 0.988 400 E CA 1.040 56.687 56.400 -1.254 0.000 0.804 400 E CB 0.087 28.451 29.700 -2.227 0.000 0.745 400 E HN 0.203 nan 8.360 nan 0.000 0.458 401 F N 0.330 119.977 119.950 -0.505 0.000 2.691 401 F HA 0.394 4.918 4.527 -0.006 0.000 0.371 401 F C -2.267 173.276 175.800 -0.428 0.000 1.159 401 F CA -2.806 54.779 58.000 -0.691 0.000 1.174 401 F CB 1.574 39.936 39.000 -1.063 0.000 1.419 401 F HN -0.239 nan 8.300 nan 0.000 0.514 402 P HA -0.046 nan 4.420 nan 0.000 0.262 402 P C -0.215 177.199 177.300 0.190 0.000 1.182 402 P CA 0.477 63.610 63.100 0.055 0.000 0.761 402 P CB 0.302 32.029 31.700 0.045 0.000 0.795 403 N N 2.017 120.796 118.700 0.130 0.000 2.699 403 N HA -0.117 4.620 4.740 -0.005 0.000 0.257 403 N C -1.625 174.017 175.510 0.219 0.000 1.077 403 N CA 0.172 53.318 53.050 0.160 0.000 0.702 403 N CB -0.898 37.681 38.487 0.154 0.000 0.886 403 N HN 0.449 nan 8.380 nan 0.000 0.549 404 P HA -0.086 nan 4.420 nan 0.000 0.239 404 P C 0.400 177.797 177.300 0.162 0.000 1.184 404 P CA 1.004 64.153 63.100 0.082 0.000 0.760 404 P CB 0.064 31.815 31.700 0.085 0.000 0.884 405 N N -0.095 118.734 118.700 0.215 0.000 2.280 405 N HA 0.127 4.864 4.740 -0.005 0.000 0.192 405 N C 0.768 176.472 175.510 0.324 0.000 1.109 405 N CA -0.263 52.919 53.050 0.220 0.000 0.855 405 N CB 0.059 38.646 38.487 0.167 0.000 0.974 405 N HN 0.304 nan 8.380 nan 0.000 0.482 406 I N -2.169 118.611 120.570 0.349 0.000 2.493 406 I HA 0.421 4.588 4.170 -0.005 0.000 0.298 406 I C -0.643 175.695 176.117 0.369 0.000 0.998 406 I CA -1.077 60.453 61.300 0.383 0.000 1.137 406 I CB 1.029 39.166 38.000 0.228 0.000 1.310 406 I HN -0.231 nan 8.210 nan 0.000 0.445 407 F N 5.706 125.706 119.950 0.083 0.000 2.538 407 F HA 0.368 4.892 4.527 -0.006 0.000 0.371 407 F C -0.203 175.455 175.800 -0.238 0.000 1.087 407 F CA 0.673 58.540 58.000 -0.221 0.000 1.250 407 F CB 0.316 38.878 39.000 -0.731 0.000 1.110 407 F HN 0.670 nan 8.300 nan 0.000 0.570 408 D N 7.840 127.714 120.400 -0.876 0.000 2.369 408 D HA 0.178 4.815 4.640 -0.005 0.000 0.212 408 D C -2.517 173.347 176.300 -0.728 0.000 1.326 408 D CA -1.323 52.251 54.000 -0.711 0.000 0.933 408 D CB 1.955 42.418 40.800 -0.562 0.000 1.516 408 D HN 0.144 nan 8.370 nan 0.000 0.557 409 P HA 0.058 nan 4.420 nan 0.000 0.228 409 P C 1.330 178.479 177.300 -0.252 0.000 1.151 409 P CA 0.838 63.659 63.100 -0.465 0.000 0.770 409 P CB 0.315 31.633 31.700 -0.636 0.000 0.786 410 G N -1.354 107.285 108.800 -0.268 0.000 2.509 410 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.218 410 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.218 410 G C 1.122 175.944 174.900 -0.130 0.000 1.124 410 G CA 0.412 45.410 45.100 -0.170 0.000 0.776 410 G HN 0.381 nan 8.290 nan 0.000 0.547 411 H N -1.272 117.724 119.070 -0.123 0.000 2.489 411 H HA 0.040 4.592 4.556 -0.005 0.000 0.293 411 H C 0.791 175.832 175.328 -0.478 0.000 1.066 411 H CA 0.566 56.483 56.048 -0.218 0.000 1.305 411 H CB 0.028 29.649 29.762 -0.235 0.000 1.386 411 H HN 0.458 nan 8.280 nan 0.000 0.551 412 F N 0.078 119.972 119.950 -0.094 0.000 2.791 412 F HA 0.241 4.764 4.527 -0.006 0.000 0.308 412 F C -0.746 174.852 175.800 -0.338 0.000 1.138 412 F CA -0.358 57.472 58.000 -0.284 0.000 1.294 412 F CB 0.831 39.647 39.000 -0.306 0.000 0.975 412 F HN -0.071 nan 8.300 nan 0.000 0.512 413 L N 0.581 121.739 121.223 -0.107 0.000 2.401 413 L HA 0.388 4.725 4.340 -0.005 0.000 0.266 413 L C -0.519 176.300 176.870 -0.086 0.000 0.991 413 L CA -1.091 53.705 54.840 -0.075 0.000 0.818 413 L CB 1.618 43.670 42.059 -0.010 0.000 1.321 413 L HN 0.024 nan 8.230 nan 0.000 0.413 414 D N 1.525 121.884 120.400 -0.068 0.000 2.388 414 D HA 0.234 4.871 4.640 -0.005 0.000 0.254 414 D C 0.691 176.973 176.300 -0.029 0.000 1.111 414 D CA -0.613 53.350 54.000 -0.061 0.000 0.993 414 D CB 0.746 41.509 40.800 -0.062 0.000 1.118 414 D HN 0.410 nan 8.370 nan 0.000 0.502 415 K N 0.502 120.885 120.400 -0.029 0.000 2.444 415 K HA -0.231 4.086 4.320 -0.005 0.000 0.200 415 K C -0.013 176.585 176.600 -0.003 0.000 1.045 415 K CA 1.038 57.316 56.287 -0.015 0.000 0.934 415 K CB -0.908 31.581 32.500 -0.019 0.000 0.756 415 K HN 0.540 nan 8.250 nan 0.000 0.477 416 N N 0.083 118.784 118.700 0.001 0.000 2.204 416 N HA 0.100 4.837 4.740 -0.005 0.000 0.219 416 N C 0.267 175.793 175.510 0.027 0.000 1.151 416 N CA 0.194 53.250 53.050 0.011 0.000 0.867 416 N CB 0.900 39.392 38.487 0.008 0.000 1.043 416 N HN 0.417 nan 8.380 nan 0.000 0.516 417 G N 1.159 109.981 108.800 0.037 0.000 2.162 417 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.260 417 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.260 417 G C -0.079 174.874 174.900 0.088 0.000 0.976 417 G CA -0.145 44.999 45.100 0.074 0.000 0.655 417 G HN 0.317 nan 8.290 nan 0.000 0.533 418 N N -0.388 118.348 118.700 0.060 0.000 2.483 418 N HA 0.403 5.139 4.740 -0.005 0.000 0.269 418 N C -0.017 175.550 175.510 0.095 0.000 1.209 418 N CA -0.406 52.692 53.050 0.081 0.000 0.969 418 N CB 0.726 39.243 38.487 0.050 0.000 1.173 418 N HN 0.181 nan 8.380 nan 0.000 0.475 419 F N 1.077 121.016 119.950 -0.019 0.000 2.538 419 F HA 0.019 4.543 4.527 -0.005 0.000 0.371 419 F C 0.841 176.614 175.800 -0.045 0.000 1.087 419 F CA 0.090 58.064 58.000 -0.043 0.000 1.250 419 F CB 0.523 39.479 39.000 -0.074 0.000 1.110 419 F HN 0.238 nan 8.300 nan 0.000 0.570 420 K N 6.480 126.375 120.400 -0.842 0.000 2.414 420 K HA 0.196 4.513 4.320 -0.005 0.000 0.251 420 K C -0.621 175.495 176.600 -0.807 0.000 1.037 420 K CA -0.952 54.968 56.287 -0.611 0.000 0.980 420 K CB 0.603 32.883 32.500 -0.366 0.000 1.280 420 K HN 0.463 nan 8.250 nan 0.000 0.451 421 K N 1.656 121.690 120.400 -0.610 0.000 2.436 421 K HA 0.046 4.363 4.320 -0.005 0.000 0.275 421 K C -0.797 175.725 176.600 -0.130 0.000 0.999 421 K CA 0.375 56.479 56.287 -0.305 0.000 0.980 421 K CB 1.017 33.511 32.500 -0.010 0.000 0.919 421 K HN 0.401 nan 8.250 nan 0.000 0.484 422 S N 2.637 118.372 115.700 0.058 0.000 2.482 422 S HA 0.288 4.755 4.470 -0.005 0.000 0.303 422 S C -0.075 174.687 174.600 0.270 0.000 1.091 422 S CA -0.786 57.484 58.200 0.117 0.000 1.057 422 S CB 0.937 64.228 63.200 0.153 0.000 1.031 422 S HN 0.630 nan 8.310 nan 0.000 0.485 423 D N 2.495 123.015 120.400 0.200 0.000 2.317 423 D HA 0.003 4.640 4.640 -0.005 0.000 0.211 423 D C 0.412 176.838 176.300 0.210 0.000 0.966 423 D CA 1.046 55.167 54.000 0.202 0.000 0.876 423 D CB 0.045 40.918 40.800 0.122 0.000 0.927 423 D HN 0.658 nan 8.370 nan 0.000 0.519 424 Y N -0.559 119.729 120.300 -0.019 0.000 2.490 424 Y HA 0.087 4.634 4.550 -0.006 0.000 0.281 424 Y C 0.528 176.637 175.900 0.348 0.000 1.174 424 Y CA -0.537 57.599 58.100 0.060 0.000 1.295 424 Y CB -0.458 37.905 38.460 -0.163 0.000 1.062 424 Y HN -0.163 nan 8.280 nan 0.000 0.522 425 F N 1.653 121.865 119.950 0.436 0.000 2.600 425 F HA 0.241 4.766 4.527 -0.004 0.000 0.345 425 F C 0.294 176.286 175.800 0.320 0.000 1.271 425 F CA -0.296 57.969 58.000 0.441 0.000 1.138 425 F CB -0.265 39.060 39.000 0.541 0.000 1.449 425 F HN -0.054 nan 8.300 nan 0.000 0.645 426 M N 7.860 127.358 119.600 -0.170 0.000 2.963 426 M HA 0.170 4.647 4.480 -0.005 0.000 0.350 426 M C -1.607 174.538 176.300 -0.258 0.000 1.253 426 M CA -1.067 54.145 55.300 -0.146 0.000 0.856 426 M CB 0.523 33.127 32.600 0.007 0.000 1.356 426 M HN 0.216 nan 8.290 nan 0.000 0.510 427 P HA -0.045 nan 4.420 nan 0.000 0.229 427 P C 0.570 177.595 177.300 -0.458 0.000 1.160 427 P CA 1.192 63.979 63.100 -0.521 0.000 0.777 427 P CB 0.065 31.315 31.700 -0.751 0.000 0.814 428 F N -0.428 119.427 119.950 -0.158 0.000 2.664 428 F HA 0.308 4.832 4.527 -0.005 0.000 0.303 428 F C 1.224 177.017 175.800 -0.011 0.000 1.092 428 F CA 0.087 58.057 58.000 -0.050 0.000 1.305 428 F CB -0.181 38.807 39.000 -0.020 0.000 1.054 428 F HN -0.106 nan 8.300 nan 0.000 0.565 429 S N -0.047 115.718 115.700 0.108 0.000 3.960 429 S HA 0.157 4.624 4.470 -0.005 0.000 0.671 429 S C -0.507 174.150 174.600 0.096 0.000 1.405 429 S CA -0.419 57.833 58.200 0.088 0.000 1.519 429 S CB -0.869 62.411 63.200 0.133 0.000 0.362 429 S HN 0.877 nan 8.310 nan 0.000 1.244 430 A N 1.132 123.982 122.820 0.049 0.000 2.479 430 A HA 1.012 5.329 4.320 -0.005 0.000 0.296 430 A C 1.032 178.631 177.584 0.025 0.000 1.121 430 A CA 0.641 52.704 52.037 0.044 0.000 0.743 430 A CB 0.836 19.846 19.000 0.016 0.000 1.323 430 A HN 2.926 nan 8.150 nan 0.000 0.415 431 G N 0.234 109.059 108.800 0.042 0.000 2.451 431 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.208 431 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.208 431 G C 0.490 175.459 174.900 0.115 0.000 1.248 431 G CA 0.463 45.593 45.100 0.050 0.000 0.989 431 G HN 0.930 nan 8.290 nan 0.000 0.559 432 K N 0.064 120.558 120.400 0.157 0.000 2.097 432 K HA 0.133 4.449 4.320 -0.005 0.000 0.205 432 K C 2.053 178.882 176.600 0.382 0.000 1.050 432 K CA 1.267 57.714 56.287 0.266 0.000 0.938 432 K CB -0.054 32.643 32.500 0.329 0.000 0.718 432 K HN 0.287 nan 8.250 nan 0.000 0.442 433 R N 0.736 121.438 120.500 0.336 0.000 3.351 433 R HA 0.195 4.532 4.340 -0.005 0.000 0.296 433 R C -0.154 176.304 176.300 0.262 0.000 1.427 433 R CA -0.201 56.117 56.100 0.363 0.000 1.257 433 R CB -0.455 29.996 30.300 0.252 0.000 1.378 433 R HN 0.242 nan 8.270 nan 0.000 0.610 434 I N 0.162 120.859 120.570 0.210 0.000 2.720 434 I HA -0.020 4.147 4.170 -0.005 0.000 0.287 434 I C 0.645 176.849 176.117 0.145 0.000 1.090 434 I CA -0.177 61.220 61.300 0.161 0.000 1.384 434 I CB 0.988 39.058 38.000 0.116 0.000 1.420 434 I HN 0.247 nan 8.210 nan 0.000 0.575 435 C N 6.988 126.379 119.300 0.152 0.000 2.298 435 C HA 0.006 4.463 4.460 -0.005 0.000 0.395 435 C C 1.750 176.761 174.990 0.035 0.000 1.526 435 C CA 0.210 59.304 59.018 0.128 0.000 1.458 435 C CB -0.903 26.980 27.740 0.238 0.000 2.506 435 C HN 0.910 nan 8.230 nan 0.000 0.604 436 A N 4.389 127.242 122.820 0.055 0.000 2.172 436 A HA 0.170 4.487 4.320 -0.005 0.000 0.216 436 A C 1.813 179.378 177.584 -0.031 0.000 1.154 436 A CA 1.447 53.496 52.037 0.020 0.000 0.701 436 A CB -0.311 18.718 19.000 0.049 0.000 0.789 436 A HN 1.386 nan 8.150 nan 0.000 0.465 437 G N -1.245 107.528 108.800 -0.045 0.000 3.774 437 G HA2 0.219 4.175 3.960 -0.005 0.000 0.287 437 G HA3 0.219 4.175 3.960 -0.005 0.000 0.287 437 G C 0.784 175.588 174.900 -0.160 0.000 1.030 437 G CA 0.504 45.554 45.100 -0.082 0.000 0.824 437 G HN 0.490 nan 8.290 nan 0.000 0.518 438 E N 0.697 120.717 120.200 -0.300 0.000 2.086 438 E HA -0.165 4.182 4.350 -0.005 0.000 0.200 438 E C 2.453 178.799 176.600 -0.423 0.000 1.012 438 E CA 1.570 57.565 56.400 -0.674 0.000 0.812 438 E CB -0.242 29.060 29.700 -0.664 0.000 0.743 438 E HN 0.355 nan 8.360 nan 0.000 0.453 439 G N 1.400 110.052 108.800 -0.248 0.000 2.433 439 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.216 439 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.216 439 G C 1.525 176.339 174.900 -0.144 0.000 1.186 439 G CA 0.851 45.847 45.100 -0.173 0.000 0.779 439 G HN 0.308 nan 8.290 nan 0.000 0.543 440 L N 1.448 122.593 121.223 -0.130 0.000 2.079 440 L HA 0.060 4.397 4.340 -0.005 0.000 0.210 440 L C 3.052 179.870 176.870 -0.087 0.000 1.081 440 L CA 2.165 56.937 54.840 -0.113 0.000 0.752 440 L CB -0.709 41.285 42.059 -0.110 0.000 0.896 440 L HN 0.263 nan 8.230 nan 0.000 0.433 441 A N -0.619 122.174 122.820 -0.046 0.000 1.855 441 A HA -0.174 4.143 4.320 -0.005 0.000 0.215 441 A C 2.397 180.030 177.584 0.081 0.000 1.191 441 A CA 1.540 53.620 52.037 0.072 0.000 0.613 441 A CB -0.521 18.649 19.000 0.283 0.000 0.829 441 A HN 0.454 nan 8.150 nan 0.000 0.442 442 R N -1.239 119.288 120.500 0.046 0.000 2.152 442 R HA -0.074 4.263 4.340 -0.005 0.000 0.232 442 R C 2.230 178.528 176.300 -0.004 0.000 1.117 442 R CA 1.376 57.499 56.100 0.039 0.000 0.981 442 R CB -0.405 29.874 30.300 -0.035 0.000 0.870 442 R HN 0.710 nan 8.270 nan 0.000 0.451 443 M N 0.929 120.495 119.600 -0.056 0.000 2.077 443 M HA -0.157 4.320 4.480 -0.005 0.000 0.261 443 M C 1.659 177.878 176.300 -0.135 0.000 1.070 443 M CA 1.749 57.008 55.300 -0.069 0.000 1.125 443 M CB 0.032 32.564 32.600 -0.113 0.000 1.339 443 M HN 0.046 nan 8.290 nan 0.000 0.409 444 E N 0.386 120.446 120.200 -0.233 0.000 2.058 444 E HA -0.227 4.120 4.350 -0.005 0.000 0.194 444 E C 2.032 178.434 176.600 -0.331 0.000 0.997 444 E CA 1.669 57.760 56.400 -0.516 0.000 0.801 444 E CB -0.293 29.211 29.700 -0.327 0.000 0.746 444 E HN 0.551 nan 8.360 nan 0.000 0.450 445 L N -0.114 121.085 121.223 -0.040 0.000 2.046 445 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 445 L C 2.430 179.363 176.870 0.104 0.000 1.077 445 L CA 1.068 55.956 54.840 0.080 0.000 0.747 445 L CB -0.396 41.728 42.059 0.108 0.000 0.896 445 L HN 0.155 nan 8.230 nan 0.000 0.432 446 F N 0.596 120.512 119.950 -0.057 0.000 2.084 446 F HA -0.197 4.326 4.527 -0.005 0.000 0.296 446 F C 2.285 178.076 175.800 -0.014 0.000 1.111 446 F CA 1.439 59.417 58.000 -0.037 0.000 1.224 446 F CB -0.015 38.946 39.000 -0.066 0.000 0.991 446 F HN -0.153 nan 8.300 nan 0.000 0.471 447 L N -0.760 120.423 121.223 -0.067 0.000 1.994 447 L HA -0.230 4.107 4.340 -0.005 0.000 0.208 447 L C 2.510 179.370 176.870 -0.018 0.000 1.071 447 L CA 1.127 55.884 54.840 -0.138 0.000 0.745 447 L CB -1.045 40.945 42.059 -0.115 0.000 0.892 447 L HN 0.123 nan 8.230 nan 0.000 0.431 448 F N 0.530 120.474 119.950 -0.010 0.000 2.026 448 F HA -0.228 4.296 4.527 -0.006 0.000 0.296 448 F C 2.505 178.303 175.800 -0.004 0.000 1.133 448 F CA 1.167 59.171 58.000 0.007 0.000 1.188 448 F CB -1.227 37.791 39.000 0.029 0.000 0.968 448 F HN -0.073 nan 8.300 nan 0.000 0.476 449 L N -0.283 121.059 121.223 0.199 0.000 2.081 449 L HA -0.267 4.070 4.340 -0.005 0.000 0.212 449 L C 2.516 179.402 176.870 0.026 0.000 1.080 449 L CA 2.058 56.964 54.840 0.109 0.000 0.754 449 L CB -1.208 40.905 42.059 0.090 0.000 0.893 449 L HN 0.359 nan 8.230 nan 0.000 0.433 450 T N -5.108 109.373 114.554 -0.123 0.000 2.812 450 T HA -0.139 4.208 4.350 -0.005 0.000 0.264 450 T C 1.815 176.479 174.700 -0.061 0.000 1.042 450 T CA 1.508 63.498 62.100 -0.185 0.000 1.140 450 T CB -0.662 67.903 68.868 -0.505 0.000 0.870 450 T HN 0.176 nan 8.240 nan 0.000 0.445 451 T N 2.269 116.813 114.554 -0.016 0.000 2.746 451 T HA 0.090 4.436 4.350 -0.005 0.000 0.267 451 T C 1.933 176.695 174.700 0.103 0.000 1.039 451 T CA 1.290 63.419 62.100 0.049 0.000 1.142 451 T CB -0.475 68.458 68.868 0.107 0.000 0.866 451 T HN 0.369 nan 8.240 nan 0.000 0.444 452 I N 0.742 121.406 120.570 0.156 0.000 2.179 452 I HA -0.133 4.034 4.170 -0.005 0.000 0.242 452 I C 2.234 178.535 176.117 0.305 0.000 1.088 452 I CA 1.313 62.776 61.300 0.272 0.000 1.357 452 I CB -0.375 37.769 38.000 0.239 0.000 1.051 452 I HN 0.208 nan 8.210 nan 0.000 0.409 453 L N 0.088 121.420 121.223 0.182 0.000 2.275 453 L HA -0.204 4.133 4.340 -0.005 0.000 0.215 453 L C 2.565 179.486 176.870 0.085 0.000 1.119 453 L CA 0.994 55.922 54.840 0.146 0.000 0.790 453 L CB -0.542 41.574 42.059 0.095 0.000 0.919 453 L HN 0.408 nan 8.230 nan 0.000 0.443 454 Q N 0.379 120.204 119.800 0.043 0.000 2.167 454 Q HA -0.163 4.174 4.340 -0.005 0.000 0.202 454 Q C 1.242 177.194 176.000 -0.080 0.000 0.970 454 Q CA 1.329 57.121 55.803 -0.017 0.000 0.855 454 Q CB 0.267 28.989 28.738 -0.026 0.000 0.911 454 Q HN 0.490 nan 8.270 nan 0.000 0.438 455 N N -1.418 117.201 118.700 -0.134 0.000 2.282 455 N HA 0.166 4.903 4.740 -0.005 0.000 0.185 455 N C -0.914 174.137 175.510 -0.765 0.000 1.099 455 N CA 0.330 53.094 53.050 -0.477 0.000 0.878 455 N CB 0.679 38.753 38.487 -0.689 0.000 0.993 455 N HN 0.033 nan 8.380 nan 0.000 0.481 456 F N -0.559 119.433 119.950 0.070 0.000 2.715 456 F HA 0.423 4.948 4.527 -0.005 0.000 0.318 456 F C -0.130 175.709 175.800 0.064 0.000 1.141 456 F CA -1.048 57.007 58.000 0.093 0.000 0.950 456 F CB 1.349 40.468 39.000 0.198 0.000 1.374 456 F HN -0.339 nan 8.300 nan 0.000 0.477 457 N N 0.243 119.111 118.700 0.279 0.000 2.328 457 N HA 0.704 5.441 4.740 -0.005 0.000 0.299 457 N C -1.880 173.662 175.510 0.053 0.000 1.179 457 N CA -0.845 52.280 53.050 0.125 0.000 0.793 457 N CB 2.433 40.966 38.487 0.077 0.000 1.366 457 N HN 0.323 nan 8.380 nan 0.000 0.493 458 L N 1.780 122.988 121.223 -0.026 0.000 2.294 458 L HA 0.478 4.814 4.340 -0.005 0.000 0.283 458 L C -0.171 176.631 176.870 -0.112 0.000 1.015 458 L CA -0.427 54.326 54.840 -0.145 0.000 0.831 458 L CB 1.057 43.023 42.059 -0.155 0.000 1.217 458 L HN 0.297 nan 8.230 nan 0.000 0.420 459 K N 1.599 121.923 120.400 -0.127 0.000 2.182 459 K HA 0.482 4.799 4.320 -0.005 0.000 0.262 459 K C -0.364 176.182 176.600 -0.090 0.000 0.957 459 K CA -0.349 55.889 56.287 -0.081 0.000 0.842 459 K CB 2.241 34.713 32.500 -0.048 0.000 1.099 459 K HN 0.523 nan 8.250 nan 0.000 0.438 460 S N 1.321 116.983 115.700 -0.063 0.000 2.646 460 S HA 0.191 4.658 4.470 -0.005 0.000 0.276 460 S C 0.427 175.008 174.600 -0.033 0.000 1.222 460 S CA -0.741 57.431 58.200 -0.047 0.000 1.014 460 S CB 1.024 64.198 63.200 -0.044 0.000 0.991 460 S HN 0.341 nan 8.310 nan 0.000 0.533 461 V N 3.840 123.741 119.914 -0.021 0.000 3.350 461 V HA 0.338 4.455 4.120 -0.005 0.000 0.354 461 V C 0.476 176.563 176.094 -0.012 0.000 1.257 461 V CA 0.347 62.638 62.300 -0.015 0.000 1.323 461 V CB -1.735 30.081 31.823 -0.011 0.000 1.201 461 V HN 0.815 nan 8.190 nan 0.000 0.447 462 D N -1.249 119.142 120.400 -0.016 0.000 3.037 462 D HA 0.055 4.692 4.640 -0.005 0.000 0.347 462 D C -1.583 174.704 176.300 -0.021 0.000 1.437 462 D CA -0.535 53.456 54.000 -0.015 0.000 0.783 462 D CB 1.449 42.242 40.800 -0.011 0.000 1.384 462 D HN 0.136 nan 8.370 nan 0.000 0.478 463 D N 0.482 120.869 120.400 -0.021 0.000 2.344 463 D HA 0.278 4.915 4.640 -0.005 0.000 0.244 463 D C 1.351 177.628 176.300 -0.037 0.000 1.134 463 D CA -0.100 53.884 54.000 -0.027 0.000 0.930 463 D CB 0.857 41.644 40.800 -0.022 0.000 1.175 463 D HN 0.211 nan 8.370 nan 0.000 0.437 464 L N 0.860 122.053 121.223 -0.050 0.000 2.240 464 L HA -0.067 4.270 4.340 -0.005 0.000 0.211 464 L C 1.988 178.817 176.870 -0.069 0.000 1.106 464 L CA 0.703 55.499 54.840 -0.073 0.000 0.793 464 L CB -0.244 41.758 42.059 -0.096 0.000 0.927 464 L HN 0.279 nan 8.230 nan 0.000 0.446 465 K N 0.747 121.118 120.400 -0.050 0.000 2.362 465 K HA -0.127 4.190 4.320 -0.005 0.000 0.200 465 K C 1.406 177.991 176.600 -0.026 0.000 1.046 465 K CA 0.977 57.242 56.287 -0.037 0.000 0.952 465 K CB -0.118 32.367 32.500 -0.025 0.000 0.753 465 K HN 0.097 nan 8.250 nan 0.000 0.466 466 N N -0.450 118.234 118.700 -0.026 0.000 2.336 466 N HA 0.061 4.798 4.740 -0.005 0.000 0.189 466 N C -1.062 174.437 175.510 -0.018 0.000 1.113 466 N CA 0.038 53.078 53.050 -0.016 0.000 0.858 466 N CB 0.191 38.670 38.487 -0.013 0.000 0.970 466 N HN 0.058 nan 8.380 nan 0.000 0.471 467 L N 0.670 121.872 121.223 -0.035 0.000 2.280 467 L HA 0.361 4.698 4.340 -0.005 0.000 0.287 467 L C -0.529 176.317 176.870 -0.040 0.000 1.023 467 L CA -0.311 54.502 54.840 -0.045 0.000 0.819 467 L CB 0.707 42.718 42.059 -0.080 0.000 1.212 467 L HN -0.009 nan 8.230 nan 0.000 0.420 468 N N 1.456 120.146 118.700 -0.017 0.000 2.408 468 N HA 0.249 4.986 4.740 -0.005 0.000 0.280 468 N C 0.342 175.870 175.510 0.029 0.000 1.002 468 N CA -0.084 52.975 53.050 0.016 0.000 0.907 468 N CB 1.135 39.643 38.487 0.034 0.000 1.161 468 N HN 0.715 nan 8.380 nan 0.000 0.488 469 T N -0.839 113.765 114.554 0.083 0.000 3.235 469 T HA 0.072 4.418 4.350 -0.005 0.000 0.251 469 T C 0.369 175.286 174.700 0.362 0.000 1.060 469 T CA -0.297 61.910 62.100 0.177 0.000 0.949 469 T CB -0.323 68.626 68.868 0.136 0.000 1.020 469 T HN 0.235 nan 8.240 nan 0.000 0.564 470 T N 3.230 117.926 114.554 0.237 0.000 2.814 470 T HA 0.594 4.941 4.350 -0.005 0.000 0.297 470 T C 0.702 175.520 174.700 0.198 0.000 0.956 470 T CA -0.433 61.801 62.100 0.222 0.000 1.123 470 T CB 0.831 69.779 68.868 0.132 0.000 0.902 470 T HN 0.588 nan 8.240 nan 0.000 0.528 471 A N 2.748 125.712 122.820 0.241 0.000 2.296 471 A HA 0.642 4.959 4.320 -0.005 0.000 0.264 471 A C 0.264 177.909 177.584 0.101 0.000 1.097 471 A CA -0.672 51.489 52.037 0.206 0.000 0.811 471 A CB 0.447 19.636 19.000 0.315 0.000 1.072 471 A HN 0.912 nan 8.150 nan 0.000 0.495 472 V N 0.253 120.215 119.914 0.080 0.000 2.349 472 V HA 0.555 4.672 4.120 -0.005 0.000 0.284 472 V C -0.170 175.951 176.094 0.044 0.000 1.014 472 V CA 0.014 62.341 62.300 0.046 0.000 0.826 472 V CB 0.881 32.724 31.823 0.034 0.000 1.009 472 V HN 0.750 nan 8.190 nan 0.000 0.431 473 T N 5.013 119.580 114.554 0.022 0.000 3.256 473 T HA 0.210 4.557 4.350 -0.005 0.000 0.237 473 T C 0.616 175.306 174.700 -0.018 0.000 0.908 473 T CA 0.018 62.121 62.100 0.006 0.000 0.966 473 T CB -0.448 68.410 68.868 -0.016 0.000 1.134 473 T HN 0.755 nan 8.240 nan 0.000 0.573 474 K N 2.383 122.776 120.400 -0.011 0.000 3.006 474 K HA 0.399 4.716 4.320 -0.005 0.000 0.265 474 K C 0.507 177.084 176.600 -0.039 0.000 1.279 474 K CA -0.240 56.030 56.287 -0.029 0.000 1.229 474 K CB -0.711 31.779 32.500 -0.017 0.000 1.555 474 K HN 0.635 nan 8.250 nan 0.000 0.300 475 G N 0.765 109.537 108.800 -0.047 0.000 2.343 475 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.289 475 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.289 475 G C 0.142 175.011 174.900 -0.052 0.000 1.295 475 G CA -0.424 44.640 45.100 -0.059 0.000 0.869 475 G HN 0.175 nan 8.290 nan 0.000 0.522 476 I N -1.222 119.312 120.570 -0.061 0.000 2.546 476 I HA 0.242 4.409 4.170 -0.005 0.000 0.255 476 I C -0.003 176.111 176.117 -0.005 0.000 1.163 476 I CA 1.005 62.280 61.300 -0.041 0.000 1.457 476 I CB -0.343 37.627 38.000 -0.050 0.000 1.092 476 I HN 0.126 nan 8.210 nan 0.000 0.434 477 V N 3.837 123.755 119.914 0.008 0.000 2.378 477 V HA 0.294 4.411 4.120 -0.005 0.000 0.288 477 V C 0.315 176.467 176.094 0.097 0.000 1.016 477 V CA -0.588 61.765 62.300 0.088 0.000 0.840 477 V CB 1.189 33.139 31.823 0.212 0.000 0.994 477 V HN 0.436 nan 8.190 nan 0.000 0.431 478 S N 6.293 122.052 115.700 0.098 0.000 2.564 478 S HA 0.703 5.170 4.470 -0.005 0.000 0.278 478 S C -0.482 174.222 174.600 0.173 0.000 1.333 478 S CA -0.582 57.685 58.200 0.112 0.000 1.048 478 S CB 0.874 64.137 63.200 0.104 0.000 0.900 478 S HN 0.507 nan 8.310 nan 0.000 0.505 479 L N 2.739 124.051 121.223 0.148 0.000 2.333 479 L HA 0.615 4.952 4.340 -0.005 0.000 0.269 479 L C -2.273 174.613 176.870 0.028 0.000 1.010 479 L CA -2.702 52.213 54.840 0.124 0.000 0.818 479 L CB 2.280 44.399 42.059 0.100 0.000 1.306 479 L HN 0.480 nan 8.230 nan 0.000 0.430 480 P HA 0.268 nan 4.420 nan 0.000 0.281 480 P C -2.716 174.456 177.300 -0.214 0.000 1.249 480 P CA -1.645 61.079 63.100 -0.626 0.000 0.810 480 P CB 0.426 31.512 31.700 -1.022 0.000 1.008 481 P HA 0.058 nan 4.420 nan 0.000 0.272 481 P C 0.116 177.465 177.300 0.082 0.000 1.230 481 P CA -0.062 63.027 63.100 -0.018 0.000 0.788 481 P CB 0.389 32.085 31.700 -0.007 0.000 0.949 482 S N 0.883 116.625 115.700 0.070 0.000 2.533 482 S HA 0.320 4.787 4.470 -0.005 0.000 0.282 482 S C -0.581 174.105 174.600 0.142 0.000 1.304 482 S CA 0.023 58.261 58.200 0.064 0.000 1.063 482 S CB -0.926 62.284 63.200 0.015 0.000 0.881 482 S HN 0.457 nan 8.310 nan 0.000 0.493 483 Y N 1.259 121.531 120.300 -0.048 0.000 2.552 483 Y HA 0.566 5.113 4.550 -0.006 0.000 0.337 483 Y C -1.014 174.861 175.900 -0.042 0.000 1.094 483 Y CA -1.218 56.852 58.100 -0.050 0.000 1.028 483 Y CB 0.791 39.211 38.460 -0.068 0.000 1.321 483 Y HN 0.422 nan 8.280 nan 0.000 0.456 484 Q N 3.879 123.678 119.800 -0.002 0.000 2.256 484 Q HA 0.659 4.995 4.340 -0.005 0.000 0.257 484 Q C -1.322 174.677 176.000 -0.001 0.000 0.936 484 Q CA -0.946 54.813 55.803 -0.074 0.000 0.903 484 Q CB 2.996 31.711 28.738 -0.039 0.000 1.263 484 Q HN 0.819 nan 8.270 nan 0.000 0.440 485 I N 0.513 121.037 120.570 -0.076 0.000 2.769 485 I HA 0.419 4.586 4.170 -0.005 0.000 0.298 485 I C -1.452 174.541 176.117 -0.207 0.000 1.128 485 I CA -0.842 60.378 61.300 -0.135 0.000 1.031 485 I CB 1.815 39.706 38.000 -0.181 0.000 1.235 485 I HN 0.669 nan 8.210 nan 0.000 0.423 486 C N 6.259 125.400 119.300 -0.265 0.000 2.281 486 C HA 0.470 4.927 4.460 -0.005 0.000 0.323 486 C C -0.431 174.388 174.990 -0.286 0.000 1.270 486 C CA -0.489 58.427 59.018 -0.170 0.000 1.559 486 C CB -0.153 27.542 27.740 -0.075 0.000 2.239 486 C HN 0.469 nan 8.230 nan 0.000 0.488 487 F N 5.022 124.891 119.950 -0.134 0.000 2.405 487 F HA 0.357 4.881 4.527 -0.005 0.000 0.358 487 F C 0.579 176.378 175.800 -0.001 0.000 1.151 487 F CA -0.418 57.452 58.000 -0.217 0.000 1.161 487 F CB 0.224 38.822 39.000 -0.668 0.000 1.245 487 F HN 0.339 nan 8.300 nan 0.000 0.545 488 I N 6.064 126.771 120.570 0.229 0.000 2.287 488 I HA 0.246 4.413 4.170 -0.005 0.000 0.290 488 I C -2.407 173.924 176.117 0.357 0.000 1.069 488 I CA -3.152 58.295 61.300 0.246 0.000 1.237 488 I CB 0.169 38.240 38.000 0.119 0.000 1.418 488 I HN 0.202 nan 8.210 nan 0.000 0.481 489 P HA 0.450 nan 4.420 nan 0.000 0.278 489 P C -0.293 177.030 177.300 0.040 0.000 1.238 489 P CA -0.145 63.025 63.100 0.117 0.000 0.794 489 P CB 1.740 33.444 31.700 0.006 0.000 0.955 490 V N 0.000 119.899 119.914 -0.025 0.000 2.409 490 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 490 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 490 V CB 0.000 31.829 31.823 0.011 0.000 1.184 490 V HN 0.000 nan 8.190 nan 0.000 0.556