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 1ecg_1_B DATA FIRST_RESID 1 DATA SEQUENCE CGIVGIAGVM PVNQSIYDAL TVLQHRGQDA AGIITIDANN CFRLRKANGL DATA SEQUENCE VSDVFEARHM QRLQGNMGIG HVRYPTAGSS SASEAQPFYV NSPYGITLAH DATA SEQUENCE NGNLTNAHEL RKKLFEEKRR HINTTSDSEI LLNIFASELD NFRHYPLEAD DATA SEQUENCE NIFAAIAATN RLIRGAYACV AMIIGHGMVA FRDPNGIRPL VLGKRDIDEN DATA SEQUENCE RTEYMVASES VALDTLGFDF LRDVAPGEAI YITEEGQLFT RQCADNPVSN DATA SEQUENCE PCLFEYVYFA RPDSFIDKIS VYSARVNMGT KLGEKIAREW EDLDIDVVIP DATA SEQUENCE IPETSCDIAL EIARILGKPY RQGFVKNRYV GRTFIMPGQQ LRRKSVRRKL DATA SEQUENCE NANRAEFRDK NVLLVDDSIV RGTTSEQIIE MAREAGAKKV YLASAAPEIR DATA SEQUENCE FPNVYGIDMP SATELIAHGR EVDEIRQIIG ADGLIFQDLN DLIDAVRAEN DATA SEQUENCE PDIQQFECSV FNGVYVTKDV DQGYLDFLDT LRNDDAKAVQ RQNEVENLEM 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.922 174.990 -0.113 0.000 1.270 1 C CA 0.000 58.999 59.018 -0.031 0.000 1.963 1 C CB 0.000 27.711 27.740 -0.048 0.000 2.134 2 G N 0.714 109.335 108.800 -0.299 0.000 2.620 2 G HA2 0.847 4.807 3.960 0.000 0.000 0.301 2 G HA3 0.847 4.807 3.960 0.000 0.000 0.301 2 G C -1.255 173.497 174.900 -0.248 0.000 1.347 2 G CA -0.488 44.480 45.100 -0.221 0.000 0.971 2 G HN 1.165 nan 8.290 nan 0.000 0.488 3 I N -1.171 119.333 120.570 -0.110 0.000 2.892 3 I HA 0.916 5.086 4.170 0.000 0.000 0.306 3 I C -1.171 174.924 176.117 -0.037 0.000 1.078 3 I CA -1.367 59.910 61.300 -0.039 0.000 1.032 3 I CB 2.500 40.517 38.000 0.028 0.000 1.229 3 I HN 0.324 nan 8.210 nan 0.000 0.435 4 V N 2.115 122.015 119.914 -0.023 0.000 2.969 4 V HA 0.867 4.987 4.120 0.000 0.000 0.304 4 V C -0.136 175.946 176.094 -0.019 0.000 1.192 4 V CA -0.339 61.938 62.300 -0.038 0.000 0.962 4 V CB 2.000 33.784 31.823 -0.065 0.000 1.045 4 V HN 1.138 nan 8.190 nan 0.000 0.428 5 G N 3.175 111.962 108.800 -0.022 0.000 2.740 5 G HA2 0.786 4.746 3.960 0.000 0.000 0.296 5 G HA3 0.786 4.746 3.960 0.000 0.000 0.296 5 G C -1.574 173.321 174.900 -0.008 0.000 1.439 5 G CA -0.407 44.699 45.100 0.009 0.000 1.066 5 G HN 0.583 nan 8.290 nan 0.000 0.527 6 I N 1.424 122.000 120.570 0.010 0.000 2.499 6 I HA 0.549 4.719 4.170 0.000 0.000 0.288 6 I C 0.109 176.279 176.117 0.090 0.000 1.048 6 I CA -1.082 60.228 61.300 0.017 0.000 1.062 6 I CB 2.472 40.459 38.000 -0.023 0.000 1.238 6 I HN 0.585 nan 8.210 nan 0.000 0.426 7 A N 5.119 128.023 122.820 0.141 0.000 2.511 7 A HA 0.782 5.102 4.320 0.000 0.000 0.340 7 A C 0.183 177.862 177.584 0.158 0.000 1.396 7 A CA -0.336 51.791 52.037 0.149 0.000 0.887 7 A CB 0.256 19.358 19.000 0.168 0.000 1.145 7 A HN 0.857 nan 8.150 nan 0.000 0.497 8 G N -0.438 108.437 108.800 0.125 0.000 2.938 8 G HA2 0.510 4.470 3.960 0.000 0.000 0.258 8 G HA3 0.510 4.470 3.960 0.000 0.000 0.258 8 G C 0.559 175.498 174.900 0.065 0.000 1.356 8 G CA 0.215 45.379 45.100 0.107 0.000 1.052 8 G HN 1.250 nan 8.290 nan 0.000 0.550 9 V N -2.971 116.967 119.914 0.039 0.000 3.477 9 V HA 0.463 4.583 4.120 0.000 0.000 0.297 9 V C 0.588 176.693 176.094 0.019 0.000 1.433 9 V CA 0.327 62.640 62.300 0.020 0.000 1.052 9 V CB -0.947 30.875 31.823 -0.002 0.000 0.895 9 V HN 0.685 nan 8.190 nan 0.000 0.438 10 M N -1.792 117.825 119.600 0.028 0.000 2.667 10 M HA 0.773 5.253 4.480 0.000 0.000 0.286 10 M C -3.139 173.183 176.300 0.037 0.000 1.270 10 M CA -1.926 53.389 55.300 0.025 0.000 0.826 10 M CB 1.421 34.031 32.600 0.016 0.000 1.743 10 M HN -0.278 nan 8.290 nan 0.000 0.460 11 P HA -0.056 nan 4.420 nan 0.000 0.259 11 P C 0.737 178.060 177.300 0.039 0.000 1.163 11 P CA 0.086 63.205 63.100 0.032 0.000 0.760 11 P CB 0.337 32.050 31.700 0.022 0.000 0.762 12 V N 0.804 120.743 119.914 0.041 0.000 3.621 12 V HA -0.007 4.113 4.120 0.000 0.000 0.285 12 V C 1.639 177.745 176.094 0.019 0.000 1.346 12 V CA 0.740 63.065 62.300 0.042 0.000 1.104 12 V CB -0.898 30.954 31.823 0.048 0.000 0.913 12 V HN 0.391 nan 8.190 nan 0.000 0.432 13 N N 2.183 120.888 118.700 0.009 0.000 2.069 13 N HA -0.297 4.443 4.740 0.000 0.000 0.191 13 N C 1.768 177.261 175.510 -0.029 0.000 1.031 13 N CA 2.347 55.386 53.050 -0.018 0.000 0.852 13 N CB -0.756 37.723 38.487 -0.014 0.000 1.018 13 N HN 0.577 nan 8.380 nan 0.000 0.423 14 Q N 0.533 120.318 119.800 -0.025 0.000 2.084 14 Q HA 0.063 4.403 4.340 0.000 0.000 0.202 14 Q C 1.913 177.944 176.000 0.050 0.000 0.978 14 Q CA 1.804 57.590 55.803 -0.028 0.000 0.844 14 Q CB -0.412 28.307 28.738 -0.032 0.000 0.898 14 Q HN 0.444 nan 8.270 nan 0.000 0.426 15 S N -0.148 115.579 115.700 0.045 0.000 2.382 15 S HA -0.080 4.390 4.470 0.000 0.000 0.228 15 S C 1.833 176.446 174.600 0.022 0.000 1.027 15 S CA 1.268 59.502 58.200 0.055 0.000 0.991 15 S CB -0.276 62.969 63.200 0.075 0.000 0.823 15 S HN 0.405 nan 8.310 nan 0.000 0.469 16 I N 0.139 120.707 120.570 -0.002 0.000 2.252 16 I HA -0.181 3.989 4.170 0.000 0.000 0.245 16 I C 2.277 178.361 176.117 -0.055 0.000 1.102 16 I CA 1.271 62.543 61.300 -0.047 0.000 1.385 16 I CB -0.361 37.598 38.000 -0.068 0.000 1.064 16 I HN 0.287 nan 8.210 nan 0.000 0.414 17 Y N 2.032 122.211 120.300 -0.202 0.000 2.165 17 Y HA -0.321 4.229 4.550 0.000 0.000 0.286 17 Y C 2.139 177.975 175.900 -0.107 0.000 1.155 17 Y CA 1.841 59.800 58.100 -0.236 0.000 1.164 17 Y CB -0.317 38.005 38.460 -0.229 0.000 0.978 17 Y HN 0.193 nan 8.280 nan 0.000 0.513 18 D N 0.166 120.677 120.400 0.185 0.000 2.117 18 D HA -0.140 4.500 4.640 0.000 0.000 0.198 18 D C 2.327 178.619 176.300 -0.013 0.000 0.982 18 D CA 1.422 55.482 54.000 0.101 0.000 0.828 18 D CB -0.607 40.270 40.800 0.129 0.000 0.967 18 D HN 0.491 nan 8.370 nan 0.000 0.464 19 A N 0.977 123.780 122.820 -0.029 0.000 1.883 19 A HA -0.144 4.176 4.320 0.000 0.000 0.217 19 A C 2.411 179.947 177.584 -0.080 0.000 1.186 19 A CA 1.002 53.006 52.037 -0.054 0.000 0.624 19 A CB -0.860 18.091 19.000 -0.081 0.000 0.822 19 A HN 0.209 nan 8.150 nan 0.000 0.444 20 L N 0.062 121.212 121.223 -0.122 0.000 2.083 20 L HA -0.185 4.155 4.340 0.000 0.000 0.209 20 L C 3.004 179.782 176.870 -0.153 0.000 1.083 20 L CA 1.816 56.569 54.840 -0.146 0.000 0.752 20 L CB -1.107 40.853 42.059 -0.165 0.000 0.899 20 L HN 0.687 nan 8.230 nan 0.000 0.433 21 T N -2.199 112.241 114.554 -0.191 0.000 2.803 21 T HA -0.147 4.203 4.350 0.000 0.000 0.269 21 T C 1.594 176.258 174.700 -0.060 0.000 1.052 21 T CA 1.399 63.407 62.100 -0.153 0.000 1.136 21 T CB -0.789 67.981 68.868 -0.164 0.000 0.864 21 T HN 0.317 nan 8.240 nan 0.000 0.467 22 V N -2.056 117.839 119.914 -0.031 0.000 3.541 22 V HA 0.399 4.520 4.120 0.000 0.000 0.267 22 V C 1.696 177.844 176.094 0.091 0.000 1.213 22 V CA 0.304 62.620 62.300 0.027 0.000 1.149 22 V CB -0.641 31.196 31.823 0.023 0.000 0.822 22 V HN 0.290 nan 8.190 nan 0.000 0.462 23 L N 0.068 121.281 121.223 -0.015 0.000 2.693 23 L HA 0.383 4.723 4.340 0.000 0.000 0.235 23 L C 2.108 178.792 176.870 -0.310 0.000 1.127 23 L CA 0.895 55.645 54.840 -0.150 0.000 0.914 23 L CB -0.129 41.842 42.059 -0.147 0.000 1.193 23 L HN 0.393 nan 8.230 nan 0.000 0.502 24 Q N 0.234 119.950 119.800 -0.139 0.000 2.248 24 Q HA -0.244 4.097 4.340 0.000 0.000 0.208 24 Q C 2.116 178.017 176.000 -0.165 0.000 0.984 24 Q CA 1.908 57.632 55.803 -0.132 0.000 0.875 24 Q CB -0.156 28.541 28.738 -0.068 0.000 0.910 24 Q HN 0.697 nan 8.270 nan 0.000 0.433 25 H N -1.352 117.636 119.070 -0.137 0.000 2.545 25 H HA 0.024 4.580 4.556 0.000 0.000 0.282 25 H C 0.899 176.058 175.328 -0.283 0.000 1.020 25 H CA 1.085 57.024 56.048 -0.182 0.000 1.243 25 H CB -0.093 29.548 29.762 -0.202 0.000 1.377 25 H HN 0.313 nan 8.280 nan 0.000 0.581 26 R N 0.666 120.714 120.500 -0.752 0.000 2.310 26 R HA 0.242 4.582 4.340 0.000 0.000 0.202 26 R C 0.167 176.479 176.300 0.020 0.000 0.933 26 R CA 0.523 56.327 56.100 -0.493 0.000 1.054 26 R CB 0.776 30.843 30.300 -0.387 0.000 0.985 26 R HN 0.420 nan 8.270 nan 0.000 0.489 27 G N 0.563 109.349 108.800 -0.023 0.000 2.169 27 G HA2 0.064 4.024 3.960 0.000 0.000 0.286 27 G HA3 0.064 4.024 3.960 0.000 0.000 0.286 27 G C -0.827 174.028 174.900 -0.073 0.000 1.742 27 G CA -0.734 44.390 45.100 0.041 0.000 0.904 27 G HN 0.001 nan 8.290 nan 0.000 0.735 28 Q N 0.885 120.617 119.800 -0.113 0.000 2.159 28 Q HA 0.219 4.559 4.340 0.000 0.000 0.217 28 Q C 1.275 177.219 176.000 -0.094 0.000 0.818 28 Q CA 0.076 55.822 55.803 -0.096 0.000 1.008 28 Q CB 1.214 29.896 28.738 -0.092 0.000 1.148 28 Q HN 0.648 nan 8.270 nan 0.000 0.491 29 D N 0.529 120.869 120.400 -0.100 0.000 2.123 29 D HA 0.089 4.729 4.640 0.000 0.000 0.200 29 D C 0.166 176.438 176.300 -0.046 0.000 0.976 29 D CA 1.009 54.962 54.000 -0.078 0.000 0.831 29 D CB 0.420 41.176 40.800 -0.073 0.000 0.974 29 D HN 0.244 nan 8.370 nan 0.000 0.469 30 A N -1.177 121.629 122.820 -0.023 0.000 2.588 30 A HA 0.831 5.152 4.320 0.000 0.000 0.290 30 A C -1.600 175.991 177.584 0.011 0.000 1.136 30 A CA -0.208 51.817 52.037 -0.019 0.000 0.681 30 A CB 1.434 20.433 19.000 -0.002 0.000 1.282 30 A HN 0.310 nan 8.150 nan 0.000 0.421 31 A N -0.914 121.911 122.820 0.008 0.000 2.594 31 A HA 0.908 5.228 4.320 0.000 0.000 0.295 31 A C -0.329 177.355 177.584 0.167 0.000 1.071 31 A CA -0.017 52.090 52.037 0.116 0.000 0.685 31 A CB 1.532 20.647 19.000 0.192 0.000 1.285 31 A HN 2.445 nan 8.150 nan 0.000 0.405 32 G N 0.010 108.997 108.800 0.313 0.000 2.746 32 G HA2 0.627 4.587 3.960 0.000 0.000 0.297 32 G HA3 0.627 4.587 3.960 0.000 0.000 0.297 32 G C -1.539 173.533 174.900 0.286 0.000 1.426 32 G CA -0.387 44.894 45.100 0.303 0.000 0.989 32 G HN 0.724 nan 8.290 nan 0.000 0.520 33 I N 1.705 122.442 120.570 0.279 0.000 2.569 33 I HA 0.533 4.703 4.170 0.000 0.000 0.290 33 I C -0.938 175.215 176.117 0.059 0.000 1.088 33 I CA -0.815 60.525 61.300 0.067 0.000 1.047 33 I CB 2.434 40.345 38.000 -0.148 0.000 1.237 33 I HN 0.437 nan 8.210 nan 0.000 0.421 34 I N 5.326 125.892 120.570 -0.007 0.000 2.647 34 I HA 0.612 4.782 4.170 0.000 0.000 0.295 34 I C -0.554 175.572 176.117 0.015 0.000 1.078 34 I CA 0.051 61.324 61.300 -0.045 0.000 1.048 34 I CB 2.250 40.112 38.000 -0.229 0.000 1.239 34 I HN 0.734 nan 8.210 nan 0.000 0.421 35 T N 4.511 119.117 114.554 0.087 0.000 2.887 35 T HA 0.623 4.973 4.350 0.000 0.000 0.292 35 T C -0.601 174.247 174.700 0.248 0.000 1.087 35 T CA -0.761 61.424 62.100 0.141 0.000 1.009 35 T CB 1.735 70.659 68.868 0.093 0.000 1.203 35 T HN 0.395 nan 8.240 nan 0.000 0.518 36 I N 2.728 123.414 120.570 0.194 0.000 2.355 36 I HA 0.315 4.485 4.170 0.000 0.000 0.288 36 I C -0.120 176.035 176.117 0.063 0.000 0.999 36 I CA -0.836 60.534 61.300 0.117 0.000 1.163 36 I CB 1.407 39.451 38.000 0.075 0.000 1.316 36 I HN 0.840 nan 8.210 nan 0.000 0.454 37 D N 5.572 125.996 120.400 0.039 0.000 2.447 37 D HA 0.184 4.824 4.640 0.000 0.000 0.265 37 D C 1.179 177.489 176.300 0.017 0.000 1.250 37 D CA -0.493 53.528 54.000 0.034 0.000 1.046 37 D CB 0.748 41.571 40.800 0.038 0.000 1.095 37 D HN 0.469 nan 8.370 nan 0.000 0.555 38 A N -0.508 122.323 122.820 0.019 0.000 2.070 38 A HA -0.160 4.160 4.320 0.000 0.000 0.220 38 A C 1.347 178.935 177.584 0.006 0.000 1.159 38 A CA 0.893 52.938 52.037 0.013 0.000 0.656 38 A CB -0.688 18.321 19.000 0.015 0.000 0.800 38 A HN 0.545 nan 8.150 nan 0.000 0.453 39 N N 0.730 119.432 118.700 0.003 0.000 2.276 39 N HA 0.013 4.753 4.740 0.000 0.000 0.212 39 N C -0.552 174.947 175.510 -0.019 0.000 1.127 39 N CA -0.006 53.043 53.050 -0.002 0.000 0.834 39 N CB -0.045 38.445 38.487 0.005 0.000 1.014 39 N HN 0.383 nan 8.380 nan 0.000 0.491 40 N N 0.376 119.056 118.700 -0.034 0.000 2.738 40 N HA -0.165 4.575 4.740 0.000 0.000 0.249 40 N C -0.990 174.438 175.510 -0.136 0.000 1.047 40 N CA 0.627 53.632 53.050 -0.076 0.000 0.707 40 N CB -1.648 36.811 38.487 -0.047 0.000 0.937 40 N HN 0.272 nan 8.380 nan 0.000 0.545 41 C N 0.264 119.486 119.300 -0.130 0.000 2.802 41 C HA 0.602 5.062 4.460 0.000 0.000 0.307 41 C C 0.414 175.332 174.990 -0.120 0.000 1.222 41 C CA -0.885 58.052 59.018 -0.136 0.000 1.580 41 C CB 1.139 28.872 27.740 -0.011 0.000 2.119 41 C HN 0.239 nan 8.230 nan 0.000 0.479 42 F N 2.471 122.421 119.950 -0.001 0.000 2.389 42 F HA 0.543 5.070 4.527 0.000 0.000 0.337 42 F C 0.972 176.734 175.800 -0.063 0.000 1.112 42 F CA 0.007 57.949 58.000 -0.097 0.000 1.192 42 F CB 0.584 39.382 39.000 -0.338 0.000 1.185 42 F HN 0.233 nan 8.300 nan 0.000 0.552 43 R N 2.976 123.581 120.500 0.175 0.000 2.561 43 R HA 0.667 5.007 4.340 0.000 0.000 0.297 43 R C -1.675 174.669 176.300 0.073 0.000 0.969 43 R CA -0.990 55.180 56.100 0.116 0.000 0.879 43 R CB 2.171 32.537 30.300 0.110 0.000 1.178 43 R HN 0.664 nan 8.270 nan 0.000 0.445 44 L N 1.733 123.003 121.223 0.079 0.000 2.434 44 L HA 0.690 5.030 4.340 0.000 0.000 0.260 44 L C -1.427 175.519 176.870 0.126 0.000 0.983 44 L CA -0.579 54.302 54.840 0.068 0.000 0.820 44 L CB 2.089 44.155 42.059 0.013 0.000 1.361 44 L HN 0.549 nan 8.230 nan 0.000 0.410 45 R N 3.064 123.658 120.500 0.157 0.000 2.531 45 R HA 0.631 4.971 4.340 0.000 0.000 0.293 45 R C -1.990 174.376 176.300 0.109 0.000 1.124 45 R CA -0.514 55.658 56.100 0.120 0.000 0.945 45 R CB 0.988 31.401 30.300 0.189 0.000 1.195 45 R HN 0.760 nan 8.270 nan 0.000 0.433 46 K N 2.475 122.853 120.400 -0.038 0.000 2.502 46 K HA 0.956 5.276 4.320 0.000 0.000 0.257 46 K C -1.574 174.936 176.600 -0.150 0.000 0.938 46 K CA -0.890 55.351 56.287 -0.076 0.000 0.819 46 K CB 2.320 34.819 32.500 -0.002 0.000 1.333 46 K HN 0.550 nan 8.250 nan 0.000 0.434 47 A N 1.863 124.571 122.820 -0.186 0.000 2.515 47 A HA 0.411 4.731 4.320 0.000 0.000 0.292 47 A C -1.692 175.814 177.584 -0.130 0.000 1.065 47 A CA -1.117 50.829 52.037 -0.152 0.000 0.641 47 A CB 0.750 19.629 19.000 -0.203 0.000 1.306 47 A HN 0.818 nan 8.150 nan 0.000 0.441 48 N N -0.322 118.324 118.700 -0.089 0.000 2.482 48 N HA 0.531 5.271 4.740 0.000 0.000 0.260 48 N C 0.295 175.753 175.510 -0.087 0.000 1.236 48 N CA 1.660 54.668 53.050 -0.070 0.000 0.938 48 N CB 0.850 39.309 38.487 -0.046 0.000 1.128 48 N HN 1.810 nan 8.380 nan 0.000 0.448 49 G N -0.546 108.211 108.800 -0.072 0.000 2.497 49 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 49 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 49 G C -0.910 173.952 174.900 -0.062 0.000 1.288 49 G CA -1.022 44.038 45.100 -0.066 0.000 0.899 49 G HN 0.420 nan 8.290 nan 0.000 0.608 50 L N 0.287 121.485 121.223 -0.041 0.000 2.476 50 L HA 0.188 4.528 4.340 0.000 0.000 0.264 50 L C 2.352 179.215 176.870 -0.012 0.000 1.224 50 L CA -0.544 54.279 54.840 -0.028 0.000 0.821 50 L CB 0.571 42.623 42.059 -0.012 0.000 1.101 50 L HN 0.500 nan 8.230 nan 0.000 0.488 51 V N 0.681 120.599 119.914 0.007 0.000 2.282 51 V HA -0.310 3.810 4.120 0.000 0.000 0.249 51 V C 2.422 178.614 176.094 0.164 0.000 1.057 51 V CA 2.336 64.697 62.300 0.102 0.000 1.032 51 V CB -0.693 31.055 31.823 -0.126 0.000 0.645 51 V HN 1.067 nan 8.190 nan 0.000 0.447 52 S N -0.493 115.247 115.700 0.067 0.000 2.440 52 S HA -0.224 4.246 4.470 0.000 0.000 0.238 52 S C 1.501 176.218 174.600 0.195 0.000 1.010 52 S CA 1.661 59.984 58.200 0.204 0.000 0.972 52 S CB -0.372 62.913 63.200 0.141 0.000 0.774 52 S HN 0.648 nan 8.310 nan 0.000 0.501 53 D N 0.856 121.314 120.400 0.097 0.000 2.323 53 D HA 0.168 4.808 4.640 0.000 0.000 0.218 53 D C 2.088 178.380 176.300 -0.014 0.000 0.973 53 D CA 0.509 54.540 54.000 0.052 0.000 0.890 53 D CB -0.163 40.647 40.800 0.016 0.000 1.011 53 D HN 0.319 nan 8.370 nan 0.000 0.499 54 V N 0.735 120.563 119.914 -0.144 0.000 2.358 54 V HA -0.136 3.985 4.120 0.000 0.000 0.246 54 V C 0.564 176.307 176.094 -0.586 0.000 1.047 54 V CA 1.116 63.132 62.300 -0.474 0.000 1.035 54 V CB -0.370 30.956 31.823 -0.827 0.000 0.658 54 V HN 0.017 nan 8.190 nan 0.000 0.452 55 F N 0.650 120.681 119.950 0.135 0.000 2.361 55 F HA 0.496 5.023 4.527 0.000 0.000 0.364 55 F C 0.478 176.442 175.800 0.273 0.000 1.120 55 F CA -0.684 57.447 58.000 0.218 0.000 1.102 55 F CB 0.308 39.489 39.000 0.302 0.000 1.183 55 F HN 0.090 nan 8.300 nan 0.000 0.476 56 E N 0.985 121.502 120.200 0.529 0.000 2.259 56 E HA 0.593 4.943 4.350 0.000 0.000 0.257 56 E C 0.765 177.450 176.600 0.141 0.000 0.998 56 E CA -0.736 55.828 56.400 0.274 0.000 0.866 56 E CB 1.429 31.248 29.700 0.199 0.000 1.220 56 E HN 0.578 nan 8.360 nan 0.000 0.415 57 A N 1.491 124.333 122.820 0.036 0.000 1.903 57 A HA -0.279 4.041 4.320 0.000 0.000 0.219 57 A C 2.019 179.585 177.584 -0.030 0.000 1.191 57 A CA 2.198 54.234 52.037 -0.002 0.000 0.638 57 A CB -0.809 18.182 19.000 -0.015 0.000 0.823 57 A HN 0.704 nan 8.150 nan 0.000 0.451 58 R N -1.471 118.954 120.500 -0.125 0.000 2.152 58 R HA -0.159 4.181 4.340 0.000 0.000 0.232 58 R C 1.681 177.892 176.300 -0.148 0.000 1.117 58 R CA 1.633 57.629 56.100 -0.174 0.000 0.981 58 R CB -0.778 29.365 30.300 -0.262 0.000 0.870 58 R HN 0.667 nan 8.270 nan 0.000 0.451 59 H N 0.540 119.661 119.070 0.085 0.000 2.384 59 H HA 0.135 4.691 4.556 0.000 0.000 0.300 59 H C 2.260 177.664 175.328 0.127 0.000 1.057 59 H CA 1.120 57.243 56.048 0.125 0.000 1.370 59 H CB -0.036 29.834 29.762 0.181 0.000 1.417 59 H HN 0.118 nan 8.280 nan 0.000 0.527 60 M N 1.149 120.876 119.600 0.212 0.000 2.213 60 M HA -0.130 4.351 4.480 0.000 0.000 0.263 60 M C 2.049 178.389 176.300 0.066 0.000 1.062 60 M CA 1.202 56.568 55.300 0.109 0.000 1.105 60 M CB -0.829 31.786 32.600 0.026 0.000 1.385 60 M HN 0.328 nan 8.290 nan 0.000 0.417 61 Q N 0.096 119.926 119.800 0.050 0.000 2.124 61 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 61 Q C 2.054 178.084 176.000 0.050 0.000 0.977 61 Q CA 1.564 57.387 55.803 0.034 0.000 0.850 61 Q CB -0.295 28.452 28.738 0.016 0.000 0.901 61 Q HN 0.626 nan 8.270 nan 0.000 0.429 62 R N 0.475 121.020 120.500 0.075 0.000 2.193 62 R HA -0.008 4.332 4.340 0.000 0.000 0.213 62 R C 0.696 177.050 176.300 0.091 0.000 1.055 62 R CA 0.448 56.598 56.100 0.084 0.000 0.995 62 R CB -0.284 30.077 30.300 0.102 0.000 0.893 62 R HN 0.129 nan 8.270 nan 0.000 0.459 63 L N 3.290 124.572 121.223 0.098 0.000 2.437 63 L HA 0.148 4.488 4.340 0.000 0.000 0.243 63 L C -0.120 176.786 176.870 0.060 0.000 1.346 63 L CA -0.029 54.863 54.840 0.086 0.000 1.233 63 L CB -0.097 42.014 42.059 0.087 0.000 1.436 63 L HN 0.241 nan 8.230 nan 0.000 0.416 64 Q N 0.883 120.719 119.800 0.059 0.000 2.260 64 Q HA 0.752 5.092 4.340 0.000 0.000 0.238 64 Q C 0.439 176.470 176.000 0.052 0.000 0.948 64 Q CA -0.231 55.601 55.803 0.048 0.000 0.895 64 Q CB 1.990 30.754 28.738 0.043 0.000 1.218 64 Q HN 0.531 nan 8.270 nan 0.000 0.470 65 G N 0.875 109.701 108.800 0.045 0.000 2.406 65 G HA2 -0.138 3.822 3.960 0.000 0.000 0.680 65 G HA3 -0.138 3.822 3.960 0.000 0.000 0.680 65 G C -0.703 174.226 174.900 0.050 0.000 1.338 65 G CA -0.875 44.254 45.100 0.048 0.000 0.941 65 G HN 0.583 nan 8.290 nan 0.000 0.633 66 N N -0.311 118.420 118.700 0.052 0.000 2.230 66 N HA 0.216 4.956 4.740 0.000 0.000 0.202 66 N C 0.512 176.064 175.510 0.072 0.000 1.119 66 N CA 0.535 53.618 53.050 0.056 0.000 0.851 66 N CB 0.599 39.114 38.487 0.047 0.000 0.990 66 N HN 0.695 nan 8.380 nan 0.000 0.497 67 M N -0.223 119.426 119.600 0.080 0.000 2.371 67 M HA 0.582 5.062 4.480 0.000 0.000 0.287 67 M C -1.516 174.845 176.300 0.103 0.000 1.149 67 M CA -0.502 54.856 55.300 0.097 0.000 0.929 67 M CB 2.306 34.973 32.600 0.112 0.000 1.683 67 M HN 0.072 nan 8.290 nan 0.000 0.470 68 G N 3.803 112.658 108.800 0.091 0.000 2.523 68 G HA2 0.615 4.575 3.960 0.000 0.000 0.291 68 G HA3 0.615 4.575 3.960 0.000 0.000 0.291 68 G C -2.082 172.847 174.900 0.049 0.000 1.450 68 G CA -0.799 44.347 45.100 0.077 0.000 0.790 68 G HN 1.096 nan 8.290 nan 0.000 0.496 69 I N -1.780 118.807 120.570 0.029 0.000 2.934 69 I HA 1.005 5.175 4.170 0.000 0.000 0.306 69 I C 0.085 176.201 176.117 -0.001 0.000 1.110 69 I CA -1.243 60.067 61.300 0.016 0.000 1.019 69 I CB 2.480 40.497 38.000 0.028 0.000 1.227 69 I HN 0.954 nan 8.210 nan 0.000 0.434 70 G N 1.817 110.620 108.800 0.005 0.000 2.672 70 G HA2 0.589 4.549 3.960 0.000 0.000 0.292 70 G HA3 0.589 4.549 3.960 0.000 0.000 0.292 70 G C -2.121 172.823 174.900 0.074 0.000 1.375 70 G CA -0.432 44.677 45.100 0.014 0.000 0.890 70 G HN 0.948 nan 8.290 nan 0.000 0.476 71 H N -0.744 118.312 119.070 -0.024 0.000 3.038 71 H HA 0.522 5.078 4.556 0.000 0.000 0.362 71 H C -1.485 173.836 175.328 -0.012 0.000 1.167 71 H CA -0.414 55.614 56.048 -0.033 0.000 1.197 71 H CB 2.177 31.903 29.762 -0.060 0.000 1.840 71 H HN 0.729 nan 8.280 nan 0.000 0.540 72 V N 2.732 122.391 119.914 -0.424 0.000 2.604 72 V HA 0.636 4.756 4.120 0.000 0.000 0.305 72 V C -0.044 175.845 176.094 -0.343 0.000 1.043 72 V CA -1.077 61.093 62.300 -0.216 0.000 0.888 72 V CB 1.907 33.629 31.823 -0.169 0.000 0.995 72 V HN 0.724 nan 8.190 nan 0.000 0.429 73 R N 2.678 123.154 120.500 -0.041 0.000 2.460 73 R HA 0.533 4.873 4.340 0.000 0.000 0.303 73 R C -1.869 174.485 176.300 0.090 0.000 0.968 73 R CA -0.680 55.476 56.100 0.094 0.000 0.889 73 R CB 1.459 31.871 30.300 0.186 0.000 1.123 73 R HN 0.889 nan 8.270 nan 0.000 0.455 74 Y N 5.980 126.305 120.300 0.041 0.000 2.328 74 Y HA 0.436 4.986 4.550 0.000 0.000 0.337 74 Y C -2.270 173.667 175.900 0.062 0.000 0.966 74 Y CA -2.759 55.380 58.100 0.065 0.000 1.136 74 Y CB 1.579 40.117 38.460 0.131 0.000 1.170 74 Y HN 0.564 nan 8.280 nan 0.000 0.470 75 P HA 0.242 nan 4.420 nan 0.000 0.276 75 P C -0.952 176.480 177.300 0.220 0.000 1.235 75 P CA 0.069 63.251 63.100 0.137 0.000 0.772 75 P CB 0.906 32.620 31.700 0.024 0.000 0.871 76 T N -1.084 113.559 114.554 0.147 0.000 2.838 76 T HA 0.717 5.067 4.350 0.000 0.000 0.292 76 T C -0.408 174.319 174.700 0.044 0.000 1.113 76 T CA -1.193 60.968 62.100 0.102 0.000 1.008 76 T CB 0.951 69.869 68.868 0.084 0.000 1.259 76 T HN 0.277 nan 8.240 nan 0.000 0.520 77 A N -0.088 122.731 122.820 -0.001 0.000 2.553 77 A HA 0.501 4.821 4.320 0.000 0.000 0.258 77 A C 1.628 179.192 177.584 -0.034 0.000 1.069 77 A CA 0.636 52.642 52.037 -0.052 0.000 0.767 77 A CB -1.615 17.318 19.000 -0.112 0.000 0.997 77 A HN 2.425 nan 8.150 nan 0.000 0.512 78 G N 1.466 110.242 108.800 -0.039 0.000 2.195 78 G HA2 -0.147 3.813 3.960 0.000 0.000 0.224 78 G HA3 -0.147 3.813 3.960 0.000 0.000 0.224 78 G C 0.296 175.223 174.900 0.044 0.000 0.990 78 G CA 0.291 45.386 45.100 -0.010 0.000 0.639 78 G HN 1.520 nan 8.290 nan 0.000 0.514 79 S N 0.988 116.722 115.700 0.056 0.000 2.293 79 S HA 0.606 5.076 4.470 0.000 0.000 0.154 79 S C 0.239 174.877 174.600 0.064 0.000 1.602 79 S CA 0.165 58.416 58.200 0.086 0.000 1.260 79 S CB 0.892 64.165 63.200 0.121 0.000 1.270 79 S HN 1.306 nan 8.310 nan 0.000 0.416 80 S N 0.945 116.670 115.700 0.040 0.000 2.655 80 S HA 0.372 4.842 4.470 0.000 0.000 0.265 80 S C 1.389 176.002 174.600 0.022 0.000 1.240 80 S CA -0.512 57.702 58.200 0.023 0.000 0.986 80 S CB 0.720 63.924 63.200 0.006 0.000 0.985 80 S HN 0.326 nan 8.310 nan 0.000 0.562 81 S N 0.963 116.665 115.700 0.004 0.000 2.400 81 S HA -0.088 4.382 4.470 0.000 0.000 0.232 81 S C 2.122 176.724 174.600 0.003 0.000 1.025 81 S CA 1.086 59.284 58.200 -0.004 0.000 0.993 81 S CB -1.037 62.150 63.200 -0.022 0.000 0.808 81 S HN 0.903 nan 8.310 nan 0.000 0.478 82 A N 1.841 124.665 122.820 0.006 0.000 1.969 82 A HA 0.057 4.377 4.320 0.000 0.000 0.218 82 A C 1.601 179.200 177.584 0.024 0.000 1.169 82 A CA 0.977 53.020 52.037 0.010 0.000 0.635 82 A CB -0.702 18.301 19.000 0.005 0.000 0.810 82 A HN 0.580 nan 8.150 nan 0.000 0.445 83 S N -0.197 115.524 115.700 0.036 0.000 2.617 83 S HA 0.252 4.722 4.470 0.000 0.000 0.259 83 S C 0.084 174.735 174.600 0.085 0.000 1.301 83 S CA -0.505 57.731 58.200 0.060 0.000 0.984 83 S CB 0.447 63.691 63.200 0.073 0.000 0.954 83 S HN 0.496 nan 8.310 nan 0.000 0.572 84 E N 0.236 120.514 120.200 0.131 0.000 2.384 84 E HA 0.409 4.759 4.350 0.000 0.000 0.266 84 E C 0.191 176.906 176.600 0.192 0.000 1.012 84 E CA -0.468 56.041 56.400 0.181 0.000 0.901 84 E CB 0.550 30.403 29.700 0.255 0.000 0.967 84 E HN 0.750 nan 8.360 nan 0.000 0.435 85 A N 4.146 126.994 122.820 0.046 0.000 2.240 85 A HA 0.276 4.596 4.320 0.000 0.000 0.292 85 A C -0.180 177.126 177.584 -0.465 0.000 1.121 85 A CA -0.414 51.552 52.037 -0.118 0.000 0.851 85 A CB 0.698 19.663 19.000 -0.059 0.000 1.167 85 A HN 0.765 nan 8.150 nan 0.000 0.503 86 Q N 0.152 119.568 119.800 -0.640 0.000 2.180 86 Q HA 0.417 4.757 4.340 0.000 0.000 0.241 86 Q C -2.366 173.409 176.000 -0.375 0.000 0.970 86 Q CA -1.885 53.382 55.803 -0.892 0.000 0.919 86 Q CB 0.889 28.885 28.738 -1.237 0.000 1.222 86 Q HN 0.535 nan 8.270 nan 0.000 0.482 87 P HA 0.152 nan 4.420 nan 0.000 0.276 87 P C -1.146 176.007 177.300 -0.246 0.000 1.244 87 P CA -0.067 62.841 63.100 -0.320 0.000 0.801 87 P CB 0.525 32.143 31.700 -0.137 0.000 1.006 88 F N 1.078 121.036 119.950 0.014 0.000 2.425 88 F HA 0.472 4.999 4.527 0.000 0.000 0.331 88 F C 0.551 176.438 175.800 0.146 0.000 1.085 88 F CA -0.131 57.910 58.000 0.068 0.000 1.028 88 F CB 0.731 39.746 39.000 0.025 0.000 1.177 88 F HN 0.320 nan 8.300 nan 0.000 0.487 89 Y N 0.239 120.635 120.300 0.160 0.000 2.562 89 Y HA 0.775 5.325 4.550 0.000 0.000 0.345 89 Y C -1.729 174.233 175.900 0.104 0.000 1.045 89 Y CA -2.093 56.045 58.100 0.064 0.000 1.028 89 Y CB 1.160 39.548 38.460 -0.120 0.000 1.297 89 Y HN 0.516 nan 8.280 nan 0.000 0.463 90 V N 0.258 120.287 119.914 0.192 0.000 2.709 90 V HA 0.519 4.639 4.120 0.000 0.000 0.308 90 V C -0.723 175.488 176.094 0.195 0.000 1.062 90 V CA -0.923 61.420 62.300 0.071 0.000 0.901 90 V CB 2.006 33.860 31.823 0.052 0.000 1.003 90 V HN 0.904 nan 8.190 nan 0.000 0.425 91 N N 2.509 121.285 118.700 0.126 0.000 2.434 91 N HA 0.119 4.859 4.740 0.000 0.000 0.196 91 N C 0.315 175.880 175.510 0.091 0.000 1.183 91 N CA 0.850 54.003 53.050 0.172 0.000 0.849 91 N CB 0.205 38.770 38.487 0.130 0.000 0.992 91 N HN 1.077 nan 8.380 nan 0.000 0.460 92 S N -0.931 114.798 115.700 0.048 0.000 2.548 92 S HA 0.434 4.904 4.470 0.000 0.000 0.278 92 S C -3.310 171.247 174.600 -0.072 0.000 1.150 92 S CA -1.173 57.000 58.200 -0.045 0.000 0.907 92 S CB 3.157 66.314 63.200 -0.072 0.000 1.108 92 S HN -0.157 nan 8.310 nan 0.000 0.459 93 P HA 0.315 nan 4.420 nan 0.000 0.277 93 P C -0.222 176.909 177.300 -0.283 0.000 1.240 93 P CA 0.303 63.156 63.100 -0.412 0.000 0.798 93 P CB -0.004 31.316 31.700 -0.632 0.000 0.979 94 Y N 0.016 120.354 120.300 0.063 0.000 2.902 94 Y HA -0.274 4.276 4.550 0.000 0.000 0.486 94 Y C 1.156 177.128 175.900 0.121 0.000 1.163 94 Y CA 1.942 60.108 58.100 0.110 0.000 2.765 94 Y CB -2.599 35.945 38.460 0.139 0.000 0.870 94 Y HN 0.927 nan 8.280 nan 0.000 0.536 95 G N 0.334 109.314 108.800 0.299 0.000 3.306 95 G HA2 0.291 4.251 3.960 0.000 0.000 0.672 95 G HA3 0.291 4.251 3.960 0.000 0.000 0.672 95 G C -1.006 174.218 174.900 0.540 0.000 1.212 95 G CA -0.490 44.843 45.100 0.389 0.000 1.150 95 G HN 0.567 nan 8.290 nan 0.000 0.509 96 I N 1.360 122.256 120.570 0.544 0.000 2.582 96 I HA 0.722 4.892 4.170 0.000 0.000 0.292 96 I C 0.113 176.441 176.117 0.352 0.000 1.066 96 I CA -0.924 60.643 61.300 0.445 0.000 1.053 96 I CB 2.707 40.860 38.000 0.255 0.000 1.241 96 I HN 0.487 nan 8.210 nan 0.000 0.421 97 T N 6.470 121.137 114.554 0.189 0.000 2.893 97 T HA 0.802 5.152 4.350 0.000 0.000 0.291 97 T C -1.433 173.330 174.700 0.105 0.000 1.028 97 T CA -0.454 61.645 62.100 -0.002 0.000 0.995 97 T CB 1.619 70.167 68.868 -0.533 0.000 1.051 97 T HN 0.554 nan 8.240 nan 0.000 0.470 98 L N 3.176 124.468 121.223 0.115 0.000 2.465 98 L HA 0.929 5.269 4.340 0.000 0.000 0.257 98 L C -1.542 175.355 176.870 0.044 0.000 0.988 98 L CA -0.667 54.242 54.840 0.115 0.000 0.827 98 L CB 1.925 44.095 42.059 0.184 0.000 1.397 98 L HN 0.832 nan 8.230 nan 0.000 0.410 99 A N 2.258 125.099 122.820 0.036 0.000 2.414 99 A HA 0.674 4.995 4.320 0.000 0.000 0.306 99 A C -1.789 175.873 177.584 0.130 0.000 1.054 99 A CA -0.410 51.642 52.037 0.026 0.000 0.724 99 A CB 1.143 20.186 19.000 0.072 0.000 1.267 99 A HN 0.896 nan 8.150 nan 0.000 0.418 100 H N 2.514 121.606 119.070 0.037 0.000 2.865 100 H HA 0.434 4.990 4.556 0.000 0.000 0.362 100 H C -1.747 173.678 175.328 0.161 0.000 1.114 100 H CA -0.480 55.605 56.048 0.062 0.000 1.208 100 H CB 1.670 31.452 29.762 0.034 0.000 1.727 100 H HN 0.798 nan 8.280 nan 0.000 0.534 101 N N 3.685 122.236 118.700 -0.249 0.000 2.483 101 N HA 0.483 5.223 4.740 0.000 0.000 0.267 101 N C -0.647 174.631 175.510 -0.387 0.000 0.998 101 N CA 0.205 53.093 53.050 -0.270 0.000 0.918 101 N CB 1.587 40.018 38.487 -0.093 0.000 1.215 101 N HN 0.971 nan 8.380 nan 0.000 0.500 102 G N 2.166 110.681 108.800 -0.474 0.000 2.356 102 G HA2 0.055 4.015 3.960 0.000 0.000 0.266 102 G HA3 0.055 4.015 3.960 0.000 0.000 0.266 102 G C -1.983 172.963 174.900 0.077 0.000 1.312 102 G CA -0.833 44.207 45.100 -0.100 0.000 0.922 102 G HN 0.677 nan 8.290 nan 0.000 0.480 103 N N -1.011 117.908 118.700 0.366 0.000 2.521 103 N HA 0.479 5.219 4.740 0.000 0.000 0.269 103 N C -1.198 174.548 175.510 0.394 0.000 1.079 103 N CA -0.601 52.675 53.050 0.378 0.000 0.980 103 N CB 1.498 40.144 38.487 0.265 0.000 1.667 103 N HN 0.572 nan 8.380 nan 0.000 0.498 104 L N 2.810 124.221 121.223 0.313 0.000 2.260 104 L HA 0.321 4.661 4.340 0.000 0.000 0.289 104 L C 1.409 178.396 176.870 0.195 0.000 1.057 104 L CA -0.404 54.564 54.840 0.214 0.000 0.811 104 L CB 1.050 43.170 42.059 0.102 0.000 1.184 104 L HN 0.816 nan 8.230 nan 0.000 0.429 105 T N -2.053 112.569 114.554 0.114 0.000 3.113 105 T HA -0.077 4.273 4.350 0.000 0.000 0.263 105 T C 0.979 175.518 174.700 -0.268 0.000 1.143 105 T CA 0.601 62.597 62.100 -0.174 0.000 1.090 105 T CB -0.362 68.347 68.868 -0.265 0.000 0.922 105 T HN 0.679 nan 8.240 nan 0.000 0.521 106 N N 0.320 118.983 118.700 -0.062 0.000 2.416 106 N HA 0.440 5.180 4.740 0.000 0.000 0.267 106 N C 1.265 176.790 175.510 0.025 0.000 1.294 106 N CA 0.118 53.138 53.050 -0.050 0.000 0.891 106 N CB 0.081 38.537 38.487 -0.051 0.000 1.238 106 N HN 0.302 nan 8.380 nan 0.000 0.508 107 A N 0.682 123.564 122.820 0.102 0.000 1.917 107 A HA -0.275 4.045 4.320 0.000 0.000 0.219 107 A C 2.114 179.753 177.584 0.092 0.000 1.182 107 A CA 1.910 54.022 52.037 0.124 0.000 0.633 107 A CB -1.133 18.001 19.000 0.225 0.000 0.819 107 A HN 0.590 nan 8.150 nan 0.000 0.448 108 H N -0.619 118.429 119.070 -0.036 0.000 2.290 108 H HA -0.155 4.401 4.556 0.000 0.000 0.298 108 H C 2.111 177.377 175.328 -0.103 0.000 1.087 108 H CA 2.201 58.158 56.048 -0.152 0.000 1.291 108 H CB -0.084 29.376 29.762 -0.503 0.000 1.369 108 H HN 0.454 nan 8.280 nan 0.000 0.492 109 E N 0.497 120.686 120.200 -0.019 0.000 2.085 109 E HA -0.131 4.219 4.350 0.000 0.000 0.194 109 E C 2.377 178.938 176.600 -0.064 0.000 0.994 109 E CA 1.425 57.799 56.400 -0.044 0.000 0.801 109 E CB -0.497 29.200 29.700 -0.006 0.000 0.743 109 E HN 0.620 nan 8.360 nan 0.000 0.453 110 L N -0.140 121.058 121.223 -0.042 0.000 2.079 110 L HA -0.143 4.197 4.340 0.000 0.000 0.210 110 L C 2.839 179.684 176.870 -0.042 0.000 1.081 110 L CA 1.596 56.416 54.840 -0.033 0.000 0.752 110 L CB -0.428 41.619 42.059 -0.020 0.000 0.896 110 L HN 0.122 nan 8.230 nan 0.000 0.433 111 R N 0.634 121.091 120.500 -0.072 0.000 2.081 111 R HA -0.214 4.126 4.340 0.000 0.000 0.235 111 R C 2.374 178.637 176.300 -0.062 0.000 1.131 111 R CA 1.679 57.732 56.100 -0.079 0.000 0.960 111 R CB -0.037 30.192 30.300 -0.118 0.000 0.856 111 R HN 0.202 nan 8.270 nan 0.000 0.436 112 K N 0.454 120.780 120.400 -0.124 0.000 2.025 112 K HA -0.129 4.191 4.320 0.000 0.000 0.207 112 K C 1.854 178.483 176.600 0.047 0.000 1.049 112 K CA 1.416 57.671 56.287 -0.054 0.000 0.933 112 K CB 0.108 32.538 32.500 -0.117 0.000 0.714 112 K HN -0.007 nan 8.250 nan 0.000 0.438 113 K N 0.748 121.151 120.400 0.004 0.000 2.063 113 K HA -0.148 4.172 4.320 0.000 0.000 0.208 113 K C 2.210 178.819 176.600 0.014 0.000 1.048 113 K CA 1.282 57.574 56.287 0.007 0.000 0.928 113 K CB -0.335 32.158 32.500 -0.012 0.000 0.713 113 K HN 0.249 nan 8.250 nan 0.000 0.442 114 L N -0.031 121.204 121.223 0.021 0.000 2.079 114 L HA -0.200 4.140 4.340 0.000 0.000 0.210 114 L C 2.458 179.358 176.870 0.050 0.000 1.081 114 L CA 1.138 55.990 54.840 0.020 0.000 0.752 114 L CB -0.391 41.678 42.059 0.016 0.000 0.896 114 L HN 0.065 nan 8.230 nan 0.000 0.433 115 F N 0.819 120.740 119.950 -0.047 0.000 2.074 115 F HA -0.166 4.361 4.527 0.000 0.000 0.293 115 F C 2.449 178.231 175.800 -0.031 0.000 1.116 115 F CA 1.578 59.559 58.000 -0.031 0.000 1.212 115 F CB -0.201 38.779 39.000 -0.032 0.000 0.998 115 F HN 0.014 nan 8.300 nan 0.000 0.471 116 E N 0.101 120.261 120.200 -0.067 0.000 2.031 116 E HA -0.228 4.122 4.350 0.000 0.000 0.193 116 E C 2.050 178.548 176.600 -0.171 0.000 0.994 116 E CA 1.903 58.208 56.400 -0.158 0.000 0.800 116 E CB -0.346 29.363 29.700 0.015 0.000 0.752 116 E HN 0.614 nan 8.360 nan 0.000 0.447 117 E N 0.116 120.255 120.200 -0.103 0.000 2.122 117 E HA -0.032 4.318 4.350 0.000 0.000 0.190 117 E C 1.608 178.143 176.600 -0.107 0.000 0.977 117 E CA 0.582 56.926 56.400 -0.093 0.000 0.820 117 E CB 0.293 29.956 29.700 -0.061 0.000 0.770 117 E HN -0.013 nan 8.360 nan 0.000 0.462 118 K N 0.015 120.352 120.400 -0.105 0.000 2.373 118 K HA 0.231 4.551 4.320 0.000 0.000 0.200 118 K C 0.063 176.597 176.600 -0.111 0.000 1.054 118 K CA -0.068 56.162 56.287 -0.096 0.000 1.065 118 K CB 0.900 33.361 32.500 -0.067 0.000 0.886 118 K HN -0.027 nan 8.250 nan 0.000 0.546 119 R N 1.158 121.555 120.500 -0.171 0.000 3.641 119 R HA -0.175 4.165 4.340 0.000 0.000 0.286 119 R C -0.512 175.762 176.300 -0.044 0.000 1.153 119 R CA 0.520 56.505 56.100 -0.191 0.000 0.775 119 R CB -1.711 28.480 30.300 -0.180 0.000 1.215 119 R HN 0.137 nan 8.270 nan 0.000 0.474 120 R N 0.897 121.399 120.500 0.002 0.000 2.202 120 R HA 0.145 4.485 4.340 0.000 0.000 0.334 120 R C -0.000 176.371 176.300 0.119 0.000 1.036 120 R CA -0.663 55.462 56.100 0.042 0.000 0.878 120 R CB 0.672 30.974 30.300 0.003 0.000 1.067 120 R HN 0.126 nan 8.270 nan 0.000 0.457 121 H N 3.375 122.466 119.070 0.035 0.000 2.548 121 H HA 0.189 4.745 4.556 0.000 0.000 0.331 121 H C -0.469 174.850 175.328 -0.015 0.000 1.093 121 H CA -0.312 55.762 56.048 0.043 0.000 1.367 121 H CB 0.650 30.430 29.762 0.032 0.000 1.455 121 H HN 0.336 nan 8.280 nan 0.000 0.519 122 I N 5.469 125.659 120.570 -0.633 0.000 2.330 122 I HA 0.040 4.210 4.170 0.000 0.000 0.289 122 I C 0.815 176.431 176.117 -0.835 0.000 1.001 122 I CA -0.264 60.704 61.300 -0.555 0.000 1.193 122 I CB 0.890 38.721 38.000 -0.281 0.000 1.345 122 I HN 0.787 nan 8.210 nan 0.000 0.461 123 N N 3.436 121.744 118.700 -0.654 0.000 2.416 123 N HA -0.058 4.682 4.740 0.000 0.000 0.177 123 N C 0.776 176.172 175.510 -0.191 0.000 1.036 123 N CA 0.599 53.438 53.050 -0.351 0.000 0.901 123 N CB 0.499 38.915 38.487 -0.119 0.000 0.976 123 N HN 0.778 nan 8.380 nan 0.000 0.444 124 T N -4.263 110.147 114.554 -0.240 0.000 2.870 124 T HA 0.310 4.660 4.350 0.000 0.000 0.277 124 T C 0.911 175.548 174.700 -0.106 0.000 1.000 124 T CA -0.257 61.757 62.100 -0.143 0.000 0.982 124 T CB 1.051 69.824 68.868 -0.160 0.000 1.249 124 T HN 0.075 nan 8.240 nan 0.000 0.589 125 T N -1.836 112.696 114.554 -0.037 0.000 3.145 125 T HA 0.279 4.629 4.350 0.000 0.000 0.255 125 T C 0.769 175.490 174.700 0.035 0.000 1.039 125 T CA -0.262 61.836 62.100 -0.003 0.000 0.928 125 T CB -0.274 68.591 68.868 -0.005 0.000 1.029 125 T HN 0.615 nan 8.240 nan 0.000 0.554 126 S N 2.789 118.512 115.700 0.038 0.000 2.474 126 S HA 0.106 4.576 4.470 0.000 0.000 0.276 126 S C 1.364 176.034 174.600 0.116 0.000 1.227 126 S CA -0.631 57.648 58.200 0.133 0.000 1.050 126 S CB 0.307 63.687 63.200 0.299 0.000 0.939 126 S HN 0.503 nan 8.310 nan 0.000 0.490 127 D N 3.715 124.214 120.400 0.166 0.000 2.351 127 D HA -0.109 4.532 4.640 0.000 0.000 0.216 127 D C 1.464 177.840 176.300 0.126 0.000 0.968 127 D CA 0.606 54.692 54.000 0.144 0.000 0.899 127 D CB -0.154 40.761 40.800 0.191 0.000 0.907 127 D HN 0.492 nan 8.370 nan 0.000 0.514 128 S N 0.376 116.229 115.700 0.256 0.000 2.406 128 S HA -0.171 4.299 4.470 0.000 0.000 0.228 128 S C 1.824 176.573 174.600 0.249 0.000 1.020 128 S CA 0.872 59.249 58.200 0.295 0.000 0.965 128 S CB -0.188 63.312 63.200 0.500 0.000 0.798 128 S HN 0.376 nan 8.310 nan 0.000 0.488 129 E N 0.210 120.479 120.200 0.116 0.000 2.152 129 E HA -0.043 4.307 4.350 0.000 0.000 0.192 129 E C 1.872 178.423 176.600 -0.082 0.000 0.983 129 E CA 0.916 57.213 56.400 -0.171 0.000 0.818 129 E CB -0.108 29.183 29.700 -0.682 0.000 0.758 129 E HN 0.603 nan 8.360 nan 0.000 0.467 130 I N 1.010 121.549 120.570 -0.052 0.000 2.202 130 I HA -0.253 3.917 4.170 0.000 0.000 0.242 130 I C 2.584 178.691 176.117 -0.017 0.000 1.091 130 I CA 0.645 61.923 61.300 -0.038 0.000 1.368 130 I CB -0.204 37.785 38.000 -0.019 0.000 1.058 130 I HN 0.232 nan 8.210 nan 0.000 0.410 131 L N 0.555 121.757 121.223 -0.035 0.000 2.042 131 L HA -0.252 4.088 4.340 0.000 0.000 0.210 131 L C 2.569 179.476 176.870 0.062 0.000 1.076 131 L CA 1.436 56.236 54.840 -0.065 0.000 0.749 131 L CB -0.193 41.724 42.059 -0.237 0.000 0.893 131 L HN 0.278 nan 8.230 nan 0.000 0.432 132 L N -0.157 121.128 121.223 0.103 0.000 2.083 132 L HA -0.229 4.111 4.340 0.000 0.000 0.209 132 L C 2.105 179.077 176.870 0.170 0.000 1.083 132 L CA 1.836 56.798 54.840 0.204 0.000 0.752 132 L CB -0.924 41.255 42.059 0.200 0.000 0.899 132 L HN 0.287 nan 8.230 nan 0.000 0.433 133 N N -0.158 118.587 118.700 0.077 0.000 2.270 133 N HA -0.111 4.629 4.740 0.000 0.000 0.181 133 N C 1.791 177.328 175.510 0.046 0.000 1.016 133 N CA 1.527 54.601 53.050 0.040 0.000 0.870 133 N CB 0.017 38.499 38.487 -0.009 0.000 0.979 133 N HN 0.354 nan 8.380 nan 0.000 0.431 134 I N 0.811 121.417 120.570 0.060 0.000 2.226 134 I HA -0.226 3.944 4.170 0.000 0.000 0.245 134 I C 2.215 178.409 176.117 0.128 0.000 1.100 134 I CA 0.834 62.169 61.300 0.058 0.000 1.374 134 I CB -1.211 36.809 38.000 0.034 0.000 1.057 134 I HN 0.011 nan 8.210 nan 0.000 0.413 135 F N 2.301 122.251 119.950 -0.000 0.000 2.095 135 F HA -0.195 4.333 4.527 0.000 0.000 0.298 135 F C 2.539 178.360 175.800 0.034 0.000 1.104 135 F CA 1.431 59.441 58.000 0.018 0.000 1.232 135 F CB -0.715 38.333 39.000 0.079 0.000 0.987 135 F HN 0.048 nan 8.300 nan 0.000 0.475 136 A N -0.094 122.700 122.820 -0.044 0.000 1.908 136 A HA -0.213 4.107 4.320 0.000 0.000 0.218 136 A C 2.431 179.949 177.584 -0.111 0.000 1.181 136 A CA 2.576 54.532 52.037 -0.136 0.000 0.627 136 A CB -1.454 17.528 19.000 -0.029 0.000 0.818 136 A HN 0.540 nan 8.150 nan 0.000 0.445 137 S N -0.326 115.338 115.700 -0.059 0.000 2.368 137 S HA -0.169 4.301 4.470 0.000 0.000 0.225 137 S C 1.641 176.191 174.600 -0.084 0.000 1.030 137 S CA 1.372 59.531 58.200 -0.069 0.000 0.999 137 S CB -0.432 62.739 63.200 -0.048 0.000 0.844 137 S HN 0.519 nan 8.310 nan 0.000 0.459 138 E N 1.686 121.855 120.200 -0.052 0.000 2.153 138 E HA 0.028 4.379 4.350 0.000 0.000 0.194 138 E C 2.014 178.587 176.600 -0.046 0.000 0.988 138 E CA 0.764 57.139 56.400 -0.042 0.000 0.811 138 E CB -0.511 29.216 29.700 0.046 0.000 0.746 138 E HN 0.586 nan 8.360 nan 0.000 0.466 139 L N 0.633 121.812 121.223 -0.072 0.000 2.478 139 L HA -0.096 4.244 4.340 0.000 0.000 0.223 139 L C 1.578 178.497 176.870 0.082 0.000 1.140 139 L CA 0.481 55.352 54.840 0.052 0.000 0.842 139 L CB -0.047 41.927 42.059 -0.142 0.000 0.953 139 L HN -0.066 nan 8.230 nan 0.000 0.452 140 D N -0.321 120.026 120.400 -0.088 0.000 2.340 140 D HA -0.064 4.576 4.640 0.000 0.000 0.220 140 D C 1.252 177.424 176.300 -0.214 0.000 1.039 140 D CA 0.318 54.235 54.000 -0.137 0.000 0.866 140 D CB 0.117 40.827 40.800 -0.150 0.000 0.913 140 D HN 0.103 nan 8.370 nan 0.000 0.523 141 N N -0.234 118.217 118.700 -0.415 0.000 2.370 141 N HA 0.039 4.779 4.740 0.000 0.000 0.198 141 N C -0.806 174.178 175.510 -0.878 0.000 1.156 141 N CA 0.192 52.854 53.050 -0.646 0.000 0.839 141 N CB 0.121 38.186 38.487 -0.704 0.000 0.989 141 N HN 0.147 nan 8.380 nan 0.000 0.468 142 F N -0.123 119.785 119.950 -0.069 0.000 2.508 142 F HA 0.481 5.008 4.527 0.000 0.000 0.325 142 F C 1.075 176.798 175.800 -0.128 0.000 1.090 142 F CA -0.965 56.960 58.000 -0.125 0.000 0.945 142 F CB 1.417 40.266 39.000 -0.253 0.000 1.156 142 F HN -0.342 nan 8.300 nan 0.000 0.463 143 R N 2.718 123.248 120.500 0.050 0.000 2.997 143 R HA 0.189 4.529 4.340 0.000 0.000 0.358 143 R C -0.888 175.489 176.300 0.129 0.000 1.191 143 R CA -0.214 55.926 56.100 0.067 0.000 1.113 143 R CB -0.553 29.787 30.300 0.067 0.000 1.433 143 R HN 0.876 nan 8.270 nan 0.000 0.584 144 H N -2.604 116.586 119.070 0.201 0.000 3.046 144 H HA 0.340 4.896 4.556 0.000 0.000 0.363 144 H C -1.810 173.649 175.328 0.218 0.000 1.203 144 H CA -0.770 55.378 56.048 0.167 0.000 1.169 144 H CB 1.584 31.408 29.762 0.102 0.000 1.851 144 H HN 0.043 nan 8.280 nan 0.000 0.546 145 Y N 2.725 123.141 120.300 0.193 0.000 2.477 145 Y HA 0.441 4.991 4.550 0.000 0.000 0.347 145 Y C -2.394 173.588 175.900 0.135 0.000 0.981 145 Y CA -1.464 56.725 58.100 0.148 0.000 1.033 145 Y CB 1.924 40.465 38.460 0.135 0.000 1.245 145 Y HN 0.686 nan 8.280 nan 0.000 0.455 146 P HA 0.343 nan 4.420 nan 0.000 0.282 146 P C -1.026 176.085 177.300 -0.316 0.000 1.287 146 P CA -0.544 61.927 63.100 -1.048 0.000 0.792 146 P CB 1.403 32.528 31.700 -0.957 0.000 1.163 147 L N 0.296 121.366 121.223 -0.255 0.000 2.436 147 L HA 0.176 4.516 4.340 0.000 0.000 0.265 147 L C 1.111 177.870 176.870 -0.186 0.000 1.168 147 L CA -0.316 54.344 54.840 -0.299 0.000 0.815 147 L CB 0.130 41.811 42.059 -0.630 0.000 1.109 147 L HN 0.341 nan 8.230 nan 0.000 0.462 148 E N 0.616 120.697 120.200 -0.199 0.000 2.250 148 E HA 0.233 4.583 4.350 0.000 0.000 0.265 148 E C 0.643 177.046 176.600 -0.328 0.000 1.033 148 E CA -0.167 56.112 56.400 -0.202 0.000 0.888 148 E CB 1.548 31.143 29.700 -0.175 0.000 1.151 148 E HN 0.656 nan 8.360 nan 0.000 0.412 149 A N 1.748 124.378 122.820 -0.317 0.000 1.917 149 A HA -0.279 4.041 4.320 0.000 0.000 0.219 149 A C 1.771 179.069 177.584 -0.476 0.000 1.182 149 A CA 2.486 54.241 52.037 -0.469 0.000 0.633 149 A CB -0.565 18.131 19.000 -0.506 0.000 0.819 149 A HN 0.713 nan 8.150 nan 0.000 0.448 150 D N -0.548 119.729 120.400 -0.204 0.000 2.149 150 D HA -0.163 4.477 4.640 0.000 0.000 0.198 150 D C 1.663 177.872 176.300 -0.153 0.000 0.990 150 D CA 1.875 55.852 54.000 -0.040 0.000 0.839 150 D CB -0.388 40.386 40.800 -0.043 0.000 0.948 150 D HN 0.705 nan 8.370 nan 0.000 0.460 151 N N -0.689 117.782 118.700 -0.382 0.000 2.080 151 N HA -0.055 4.685 4.740 0.000 0.000 0.189 151 N C 1.945 177.118 175.510 -0.561 0.000 1.036 151 N CA 0.960 53.577 53.050 -0.722 0.000 0.846 151 N CB -0.028 37.684 38.487 -1.291 0.000 1.015 151 N HN 0.190 nan 8.380 nan 0.000 0.423 152 I N 0.365 120.573 120.570 -0.602 0.000 2.264 152 I HA -0.264 3.906 4.170 0.000 0.000 0.248 152 I C 1.405 177.352 176.117 -0.283 0.000 1.111 152 I CA 1.162 62.146 61.300 -0.527 0.000 1.382 152 I CB -0.218 37.246 38.000 -0.893 0.000 1.060 152 I HN 0.091 nan 8.210 nan 0.000 0.418 153 F N 0.796 120.651 119.950 -0.159 0.000 2.186 153 F HA -0.105 4.422 4.527 0.000 0.000 0.299 153 F C 2.591 178.367 175.800 -0.040 0.000 1.090 153 F CA 0.924 58.876 58.000 -0.080 0.000 1.307 153 F CB -1.233 37.732 39.000 -0.059 0.000 1.019 153 F HN -0.010 nan 8.300 nan 0.000 0.489 154 A N 0.191 123.098 122.820 0.146 0.000 1.908 154 A HA -0.110 4.210 4.320 0.000 0.000 0.218 154 A C 2.477 180.160 177.584 0.164 0.000 1.181 154 A CA 2.012 54.140 52.037 0.151 0.000 0.627 154 A CB -1.311 17.805 19.000 0.193 0.000 0.818 154 A HN 0.297 nan 8.150 nan 0.000 0.445 155 A N -0.233 122.704 122.820 0.194 0.000 1.902 155 A HA -0.074 4.246 4.320 0.000 0.000 0.217 155 A C 2.123 179.815 177.584 0.179 0.000 1.181 155 A CA 1.535 53.699 52.037 0.211 0.000 0.623 155 A CB -0.582 18.548 19.000 0.216 0.000 0.818 155 A HN 0.509 nan 8.150 nan 0.000 0.443 156 I N -0.394 120.242 120.570 0.111 0.000 2.315 156 I HA -0.243 3.927 4.170 0.000 0.000 0.248 156 I C 2.933 178.970 176.117 -0.132 0.000 1.117 156 I CA 0.930 62.121 61.300 -0.182 0.000 1.404 156 I CB -0.287 37.498 38.000 -0.357 0.000 1.071 156 I HN 0.360 nan 8.210 nan 0.000 0.419 157 A N 0.766 123.578 122.820 -0.013 0.000 1.902 157 A HA -0.137 4.183 4.320 0.000 0.000 0.217 157 A C 2.545 180.135 177.584 0.010 0.000 1.181 157 A CA 1.758 53.796 52.037 0.002 0.000 0.623 157 A CB -0.750 18.269 19.000 0.032 0.000 0.818 157 A HN 0.417 nan 8.150 nan 0.000 0.443 158 A N -0.927 121.911 122.820 0.031 0.000 1.902 158 A HA -0.080 4.240 4.320 0.000 0.000 0.217 158 A C 2.306 179.897 177.584 0.013 0.000 1.181 158 A CA 2.286 54.339 52.037 0.027 0.000 0.623 158 A CB -1.303 17.720 19.000 0.038 0.000 0.818 158 A HN 0.424 nan 8.150 nan 0.000 0.443 159 T N 0.502 115.061 114.554 0.008 0.000 2.684 159 T HA -0.181 4.169 4.350 0.000 0.000 0.267 159 T C 1.740 176.420 174.700 -0.034 0.000 1.036 159 T CA 1.835 63.924 62.100 -0.018 0.000 1.148 159 T CB -0.591 68.243 68.868 -0.056 0.000 0.863 159 T HN 0.693 nan 8.240 nan 0.000 0.436 160 N N 0.299 118.984 118.700 -0.025 0.000 2.205 160 N HA -0.060 4.680 4.740 0.000 0.000 0.186 160 N C 2.117 177.658 175.510 0.051 0.000 1.015 160 N CA 0.707 53.791 53.050 0.057 0.000 0.862 160 N CB -0.047 38.487 38.487 0.077 0.000 0.986 160 N HN 0.310 nan 8.380 nan 0.000 0.429 161 R N 0.342 120.857 120.500 0.024 0.000 2.148 161 R HA 0.016 4.356 4.340 0.000 0.000 0.223 161 R C 1.836 178.145 176.300 0.014 0.000 1.088 161 R CA 0.696 56.808 56.100 0.020 0.000 0.985 161 R CB -0.052 30.256 30.300 0.012 0.000 0.880 161 R HN 0.271 nan 8.270 nan 0.000 0.451 162 L N 0.774 122.000 121.223 0.006 0.000 2.102 162 L HA 0.116 4.456 4.340 0.000 0.000 0.202 162 L C 1.409 178.276 176.870 -0.006 0.000 1.076 162 L CA 0.295 55.133 54.840 -0.003 0.000 0.761 162 L CB -0.204 41.849 42.059 -0.010 0.000 0.921 162 L HN 0.163 nan 8.230 nan 0.000 0.444 163 I N -1.406 119.155 120.570 -0.015 0.000 2.612 163 I HA 0.372 4.542 4.170 0.000 0.000 0.295 163 I C -0.349 175.798 176.117 0.050 0.000 1.011 163 I CA -0.461 60.824 61.300 -0.025 0.000 1.326 163 I CB 1.116 39.032 38.000 -0.140 0.000 1.427 163 I HN 0.076 nan 8.210 nan 0.000 0.537 164 R N 3.346 123.887 120.500 0.068 0.000 2.771 164 R HA 0.770 5.110 4.340 0.000 0.000 0.274 164 R C -0.194 176.216 176.300 0.184 0.000 0.987 164 R CA -0.340 55.833 56.100 0.122 0.000 0.908 164 R CB 2.064 32.396 30.300 0.053 0.000 1.213 164 R HN 1.128 nan 8.270 nan 0.000 0.468 165 G N 0.390 109.326 108.800 0.227 0.000 2.250 165 G HA2 0.253 4.213 3.960 0.000 0.000 0.189 165 G HA3 0.253 4.213 3.960 0.000 0.000 0.189 165 G C -1.769 173.231 174.900 0.167 0.000 1.298 165 G CA -0.278 45.002 45.100 0.299 0.000 1.246 165 G HN 0.802 nan 8.290 nan 0.000 0.513 166 A N -0.609 122.386 122.820 0.291 0.000 2.449 166 A HA 1.027 5.347 4.320 0.000 0.000 0.302 166 A C -0.984 176.816 177.584 0.361 0.000 1.048 166 A CA 0.124 52.205 52.037 0.074 0.000 0.708 166 A CB 1.408 20.369 19.000 -0.065 0.000 1.274 166 A HN 2.293 nan 8.150 nan 0.000 0.410 167 Y N -1.722 118.651 120.300 0.121 0.000 2.521 167 Y HA 0.740 5.290 4.550 0.000 0.000 0.326 167 Y C -0.601 175.341 175.900 0.070 0.000 1.176 167 Y CA -1.018 57.201 58.100 0.198 0.000 1.079 167 Y CB 0.905 39.502 38.460 0.228 0.000 1.341 167 Y HN 1.254 nan 8.280 nan 0.000 0.456 168 A N 1.890 124.810 122.820 0.167 0.000 2.332 168 A HA 0.835 5.155 4.320 0.000 0.000 0.300 168 A C -1.203 176.380 177.584 -0.002 0.000 1.153 168 A CA -0.580 51.465 52.037 0.014 0.000 0.764 168 A CB 0.424 19.420 19.000 -0.007 0.000 1.174 168 A HN 0.952 nan 8.150 nan 0.000 0.467 169 C N 0.960 120.107 119.300 -0.254 0.000 2.707 169 C HA 0.868 5.329 4.460 0.000 0.000 0.313 169 C C -0.150 174.651 174.990 -0.315 0.000 1.209 169 C CA -0.698 58.098 59.018 -0.370 0.000 1.635 169 C CB 1.457 28.660 27.740 -0.895 0.000 2.206 169 C HN 0.856 nan 8.230 nan 0.000 0.485 170 V N 1.723 121.554 119.914 -0.139 0.000 2.760 170 V HA 0.937 5.057 4.120 0.000 0.000 0.309 170 V C -0.449 175.668 176.094 0.038 0.000 1.077 170 V CA 0.226 62.512 62.300 -0.022 0.000 0.910 170 V CB 1.680 33.514 31.823 0.019 0.000 1.008 170 V HN 1.382 nan 8.190 nan 0.000 0.424 171 A N 6.801 129.699 122.820 0.129 0.000 2.583 171 A HA 0.996 5.316 4.320 0.000 0.000 0.289 171 A C -1.268 176.471 177.584 0.258 0.000 1.151 171 A CA -0.814 51.347 52.037 0.207 0.000 0.695 171 A CB 2.285 21.483 19.000 0.331 0.000 1.290 171 A HN 0.837 nan 8.150 nan 0.000 0.419 172 M N 0.644 120.422 119.600 0.296 0.000 2.446 172 M HA 0.518 4.998 4.480 0.000 0.000 0.294 172 M C -1.616 174.943 176.300 0.431 0.000 1.158 172 M CA -0.058 55.453 55.300 0.351 0.000 0.899 172 M CB 2.232 35.054 32.600 0.369 0.000 1.687 172 M HN 0.551 nan 8.290 nan 0.000 0.455 173 I N 3.513 124.304 120.570 0.367 0.000 2.418 173 I HA 0.362 4.532 4.170 0.000 0.000 0.287 173 I C -0.208 176.088 176.117 0.298 0.000 1.008 173 I CA -1.013 60.471 61.300 0.306 0.000 1.104 173 I CB 1.708 39.764 38.000 0.093 0.000 1.264 173 I HN 0.513 nan 8.210 nan 0.000 0.438 174 I N 5.329 126.036 120.570 0.228 0.000 2.826 174 I HA -0.011 4.159 4.170 0.000 0.000 0.295 174 I C 1.524 177.775 176.117 0.223 0.000 1.213 174 I CA 1.161 62.506 61.300 0.075 0.000 1.436 174 I CB -0.273 37.699 38.000 -0.046 0.000 1.348 174 I HN 1.020 nan 8.210 nan 0.000 0.570 175 G N 5.033 113.876 108.800 0.071 0.000 2.184 175 G HA2 -0.307 3.654 3.960 0.000 0.000 0.264 175 G HA3 -0.307 3.654 3.960 0.000 0.000 0.264 175 G C 0.547 175.188 174.900 -0.432 0.000 0.975 175 G CA 0.797 45.838 45.100 -0.099 0.000 0.642 175 G HN 0.751 nan 8.290 nan 0.000 0.536 176 H N -1.227 117.859 119.070 0.027 0.000 2.074 176 H HA 0.548 5.104 4.556 0.000 0.000 0.198 176 H C 1.462 176.911 175.328 0.203 0.000 0.938 176 H CA 1.246 57.342 56.048 0.079 0.000 1.125 176 H CB 0.362 30.119 29.762 -0.007 0.000 1.195 176 H HN 1.147 nan 8.280 nan 0.000 0.430 177 G N -0.181 108.860 108.800 0.401 0.000 2.367 177 G HA2 0.247 4.207 3.960 0.000 0.000 0.272 177 G HA3 0.247 4.207 3.960 0.000 0.000 0.272 177 G C -1.562 173.552 174.900 0.358 0.000 1.271 177 G CA -0.384 44.912 45.100 0.327 0.000 0.893 177 G HN 0.238 nan 8.290 nan 0.000 0.485 178 M N 0.988 120.777 119.600 0.316 0.000 2.383 178 M HA 0.718 5.198 4.480 0.000 0.000 0.325 178 M C -0.504 176.016 176.300 0.366 0.000 1.092 178 M CA -0.950 54.526 55.300 0.294 0.000 0.961 178 M CB 1.902 34.623 32.600 0.202 0.000 1.672 178 M HN 1.148 nan 8.290 nan 0.000 0.438 179 V N 1.579 121.697 119.914 0.340 0.000 3.001 179 V HA 1.081 5.201 4.120 0.000 0.000 0.314 179 V C -1.102 175.158 176.094 0.277 0.000 1.099 179 V CA -0.520 61.992 62.300 0.353 0.000 0.989 179 V CB 1.410 33.434 31.823 0.334 0.000 1.040 179 V HN 1.072 nan 8.190 nan 0.000 0.434 180 A N 3.020 126.017 122.820 0.294 0.000 2.549 180 A HA 1.040 5.360 4.320 0.000 0.000 0.297 180 A C -1.115 176.658 177.584 0.314 0.000 1.061 180 A CA -0.506 51.636 52.037 0.174 0.000 0.690 180 A CB 1.720 20.790 19.000 0.116 0.000 1.287 180 A HN 2.172 nan 8.150 nan 0.000 0.402 181 F N -0.831 119.164 119.950 0.074 0.000 2.693 181 F HA 0.870 5.397 4.527 0.000 0.000 0.309 181 F C -0.884 174.964 175.800 0.080 0.000 1.129 181 F CA -0.862 57.183 58.000 0.076 0.000 0.948 181 F CB 1.393 40.435 39.000 0.069 0.000 1.315 181 F HN 0.738 nan 8.300 nan 0.000 0.447 182 R N 1.121 121.767 120.500 0.244 0.000 2.744 182 R HA 0.405 4.745 4.340 0.000 0.000 0.279 182 R C -1.368 174.844 176.300 -0.148 0.000 0.977 182 R CA -0.775 55.328 56.100 0.006 0.000 0.906 182 R CB 1.891 32.183 30.300 -0.012 0.000 1.197 182 R HN 0.974 nan 8.270 nan 0.000 0.463 183 D N 3.067 123.105 120.400 -0.603 0.000 2.390 183 D HA 0.009 4.649 4.640 0.000 0.000 0.236 183 D C -1.843 174.270 176.300 -0.311 0.000 1.189 183 D CA -0.975 52.510 54.000 -0.858 0.000 0.887 183 D CB 0.627 40.788 40.800 -1.065 0.000 1.198 183 D HN 0.208 nan 8.370 nan 0.000 0.444 184 P HA -0.100 nan 4.420 nan 0.000 0.225 184 P C 0.202 177.442 177.300 -0.100 0.000 1.148 184 P CA 0.860 63.907 63.100 -0.089 0.000 0.779 184 P CB 0.103 31.782 31.700 -0.034 0.000 0.780 185 N N -1.497 117.115 118.700 -0.147 0.000 2.214 185 N HA 0.080 4.820 4.740 0.000 0.000 0.214 185 N C 0.844 176.282 175.510 -0.120 0.000 1.132 185 N CA 0.498 53.471 53.050 -0.128 0.000 0.856 185 N CB 0.163 38.558 38.487 -0.154 0.000 1.020 185 N HN 0.027 nan 8.380 nan 0.000 0.509 186 G N 1.981 110.707 108.800 -0.123 0.000 2.379 186 G HA2 -0.276 3.684 3.960 0.000 0.000 0.297 186 G HA3 -0.276 3.684 3.960 0.000 0.000 0.297 186 G C 0.945 175.805 174.900 -0.066 0.000 1.004 186 G CA 0.347 45.398 45.100 -0.082 0.000 0.921 186 G HN 0.392 nan 8.290 nan 0.000 0.511 187 I N -0.927 119.570 120.570 -0.122 0.000 2.277 187 I HA 0.049 4.219 4.170 0.000 0.000 0.243 187 I C 1.830 177.916 176.117 -0.052 0.000 1.094 187 I CA 0.812 62.056 61.300 -0.095 0.000 1.393 187 I CB -0.171 37.702 38.000 -0.212 0.000 1.078 187 I HN 0.135 nan 8.210 nan 0.000 0.417 188 R N 2.284 122.740 120.500 -0.074 0.000 2.404 188 R HA 0.317 4.657 4.340 0.000 0.000 0.291 188 R C -2.330 173.953 176.300 -0.028 0.000 1.025 188 R CA -1.882 54.190 56.100 -0.048 0.000 0.991 188 R CB 0.268 30.543 30.300 -0.041 0.000 1.053 188 R HN -0.002 nan 8.270 nan 0.000 0.479 189 P HA 0.211 nan 4.420 nan 0.000 0.275 189 P C -0.877 176.437 177.300 0.024 0.000 1.227 189 P CA -0.387 62.721 63.100 0.015 0.000 0.781 189 P CB 0.984 32.691 31.700 0.012 0.000 0.906 190 L N 3.786 125.038 121.223 0.048 0.000 2.751 190 L HA 0.342 4.682 4.340 0.000 0.000 0.261 190 L C -1.147 175.766 176.870 0.070 0.000 0.927 190 L CA -0.718 54.149 54.840 0.046 0.000 0.968 190 L CB 1.522 43.593 42.059 0.019 0.000 1.432 190 L HN 0.316 nan 8.230 nan 0.000 0.439 191 V N 2.249 122.214 119.914 0.084 0.000 2.960 191 V HA 0.851 4.971 4.120 0.000 0.000 0.315 191 V C -1.238 174.868 176.094 0.019 0.000 1.087 191 V CA -0.875 61.472 62.300 0.079 0.000 0.982 191 V CB 1.991 33.956 31.823 0.238 0.000 1.039 191 V HN 0.835 nan 8.190 nan 0.000 0.437 192 L N 2.394 123.573 121.223 -0.073 0.000 2.365 192 L HA 1.053 5.394 4.340 0.000 0.000 0.273 192 L C 0.123 176.943 176.870 -0.083 0.000 1.000 192 L CA 0.456 55.271 54.840 -0.042 0.000 0.819 192 L CB 1.486 43.527 42.059 -0.030 0.000 1.284 192 L HN 1.226 nan 8.230 nan 0.000 0.418 193 G N 3.186 112.025 108.800 0.065 0.000 2.725 193 G HA2 0.721 4.681 3.960 0.000 0.000 0.288 193 G HA3 0.721 4.681 3.960 0.000 0.000 0.288 193 G C -1.895 173.178 174.900 0.288 0.000 1.399 193 G CA -0.717 44.471 45.100 0.148 0.000 0.859 193 G HN 0.824 nan 8.290 nan 0.000 0.479 194 K N -1.154 119.396 120.400 0.251 0.000 2.522 194 K HA 0.824 5.144 4.320 0.000 0.000 0.275 194 K C -1.136 175.314 176.600 -0.251 0.000 1.006 194 K CA -1.182 55.109 56.287 0.007 0.000 0.890 194 K CB 2.591 34.960 32.500 -0.220 0.000 1.475 194 K HN 0.526 nan 8.250 nan 0.000 0.441 195 R N 1.421 121.586 120.500 -0.559 0.000 2.531 195 R HA 0.196 4.536 4.340 0.000 0.000 0.293 195 R C -1.459 174.573 176.300 -0.447 0.000 1.124 195 R CA -0.491 55.198 56.100 -0.686 0.000 0.945 195 R CB 1.249 30.763 30.300 -1.309 0.000 1.195 195 R HN 0.772 nan 8.270 nan 0.000 0.433 196 D N 5.545 125.761 120.400 -0.306 0.000 2.304 196 D HA 0.132 4.772 4.640 0.000 0.000 0.250 196 D C 0.973 177.162 176.300 -0.184 0.000 1.107 196 D CA -0.152 53.717 54.000 -0.219 0.000 0.885 196 D CB 1.549 42.257 40.800 -0.153 0.000 1.192 196 D HN 0.387 nan 8.370 nan 0.000 0.436 197 I N 0.616 121.098 120.570 -0.148 0.000 3.443 197 I HA 0.026 4.196 4.170 0.000 0.000 0.277 197 I C 0.667 176.736 176.117 -0.080 0.000 1.169 197 I CA 0.651 61.885 61.300 -0.111 0.000 1.419 197 I CB -0.462 37.480 38.000 -0.097 0.000 1.331 197 I HN 0.456 nan 8.210 nan 0.000 0.458 198 D N -0.600 119.757 120.400 -0.072 0.000 2.865 198 D HA 0.087 4.727 4.640 0.000 0.000 0.343 198 D C -0.521 175.750 176.300 -0.047 0.000 1.372 198 D CA -0.629 53.340 54.000 -0.053 0.000 0.862 198 D CB 0.691 41.467 40.800 -0.041 0.000 1.425 198 D HN -0.190 nan 8.370 nan 0.000 0.501 199 E N 0.037 120.217 120.200 -0.035 0.000 2.498 199 E HA 0.168 4.518 4.350 0.000 0.000 0.252 199 E C -0.330 176.254 176.600 -0.025 0.000 1.025 199 E CA 0.616 56.999 56.400 -0.028 0.000 0.938 199 E CB -0.444 29.243 29.700 -0.021 0.000 0.947 199 E HN 0.585 nan 8.360 nan 0.000 0.478 200 N N 3.748 122.433 118.700 -0.025 0.000 2.725 200 N HA -0.240 4.500 4.740 0.000 0.000 0.251 200 N C -1.366 174.132 175.510 -0.020 0.000 1.031 200 N CA 0.916 53.956 53.050 -0.018 0.000 0.720 200 N CB -0.469 38.011 38.487 -0.012 0.000 0.930 200 N HN 0.542 nan 8.380 nan 0.000 0.543 201 R N 0.509 120.987 120.500 -0.037 0.000 2.985 201 R HA 0.223 4.563 4.340 0.000 0.000 0.259 201 R C -1.216 175.029 176.300 -0.092 0.000 1.815 201 R CA -0.406 55.667 56.100 -0.045 0.000 1.278 201 R CB 0.945 31.220 30.300 -0.041 0.000 1.403 201 R HN 0.118 nan 8.270 nan 0.000 0.534 202 T N 1.000 115.482 114.554 -0.119 0.000 2.885 202 T HA 0.361 4.711 4.350 0.000 0.000 0.285 202 T C -0.290 174.208 174.700 -0.336 0.000 1.019 202 T CA -0.733 61.196 62.100 -0.286 0.000 1.010 202 T CB 2.474 71.103 68.868 -0.399 0.000 1.022 202 T HN 0.262 nan 8.240 nan 0.000 0.466 203 E N 0.971 120.942 120.200 -0.382 0.000 2.204 203 E HA 0.482 4.832 4.350 0.000 0.000 0.276 203 E C -1.222 175.227 176.600 -0.252 0.000 0.974 203 E CA -0.646 55.654 56.400 -0.166 0.000 0.815 203 E CB 1.419 31.104 29.700 -0.025 0.000 1.119 203 E HN 0.526 nan 8.360 nan 0.000 0.393 204 Y N 1.081 121.509 120.300 0.213 0.000 2.562 204 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 204 Y C 0.077 176.082 175.900 0.176 0.000 1.025 204 Y CA -0.910 57.313 58.100 0.205 0.000 1.082 204 Y CB 1.954 40.461 38.460 0.078 0.000 1.264 204 Y HN 0.379 nan 8.280 nan 0.000 0.478 205 M N 2.535 122.271 119.600 0.225 0.000 2.471 205 M HA 0.701 5.181 4.480 0.000 0.000 0.284 205 M C -2.228 174.073 176.300 0.002 0.000 1.203 205 M CA -0.819 54.459 55.300 -0.035 0.000 0.915 205 M CB 1.896 34.189 32.600 -0.512 0.000 1.734 205 M HN 0.485 nan 8.290 nan 0.000 0.485 206 V N 0.749 120.654 119.914 -0.015 0.000 2.823 206 V HA 1.100 5.220 4.120 0.000 0.000 0.312 206 V C -0.874 175.209 176.094 -0.018 0.000 1.072 206 V CA -0.204 62.100 62.300 0.007 0.000 0.937 206 V CB 1.073 32.917 31.823 0.036 0.000 1.013 206 V HN 1.178 nan 8.190 nan 0.000 0.430 207 A N 1.981 124.802 122.820 0.002 0.000 2.610 207 A HA 0.750 5.070 4.320 0.000 0.000 0.291 207 A C 0.573 178.168 177.584 0.020 0.000 1.086 207 A CA 0.123 52.157 52.037 -0.005 0.000 0.677 207 A CB 1.177 20.167 19.000 -0.017 0.000 1.278 207 A HN 0.968 nan 8.150 nan 0.000 0.414 208 S N -0.219 115.484 115.700 0.005 0.000 2.382 208 S HA -0.008 4.462 4.470 0.000 0.000 0.228 208 S C 0.570 175.202 174.600 0.053 0.000 1.027 208 S CA 1.608 59.818 58.200 0.016 0.000 0.991 208 S CB -0.121 63.072 63.200 -0.011 0.000 0.823 208 S HN 0.641 nan 8.310 nan 0.000 0.469 209 E N -0.446 119.794 120.200 0.065 0.000 2.343 209 E HA 0.293 4.643 4.350 0.000 0.000 0.270 209 E C 0.335 177.014 176.600 0.133 0.000 0.895 209 E CA -0.158 56.304 56.400 0.104 0.000 0.767 209 E CB 1.766 31.527 29.700 0.102 0.000 1.248 209 E HN 0.183 nan 8.360 nan 0.000 0.440 210 S N 0.318 116.128 115.700 0.183 0.000 2.447 210 S HA -0.131 4.339 4.470 0.000 0.000 0.233 210 S C 1.818 176.509 174.600 0.152 0.000 1.006 210 S CA 0.646 58.980 58.200 0.223 0.000 0.957 210 S CB -0.056 63.269 63.200 0.208 0.000 0.773 210 S HN 0.342 nan 8.310 nan 0.000 0.507 211 V N 1.897 121.877 119.914 0.109 0.000 2.568 211 V HA -0.102 4.018 4.120 0.000 0.000 0.253 211 V C 2.653 178.787 176.094 0.067 0.000 1.072 211 V CA 1.683 64.028 62.300 0.076 0.000 1.084 211 V CB -1.085 30.764 31.823 0.043 0.000 0.676 211 V HN 0.636 nan 8.190 nan 0.000 0.469 212 A N -0.857 121.999 122.820 0.060 0.000 1.968 212 A HA -0.038 4.282 4.320 0.000 0.000 0.217 212 A C 1.978 179.566 177.584 0.007 0.000 1.169 212 A CA 1.535 53.583 52.037 0.019 0.000 0.638 212 A CB -0.396 18.598 19.000 -0.010 0.000 0.812 212 A HN 0.500 nan 8.150 nan 0.000 0.446 213 L N -0.013 121.244 121.223 0.058 0.000 2.095 213 L HA -0.078 4.262 4.340 0.000 0.000 0.204 213 L C 1.893 178.865 176.870 0.171 0.000 1.080 213 L CA 1.741 56.640 54.840 0.097 0.000 0.759 213 L CB -0.656 41.527 42.059 0.206 0.000 0.914 213 L HN 0.272 nan 8.230 nan 0.000 0.439 214 D N -1.137 119.347 120.400 0.142 0.000 2.092 214 D HA -0.221 4.419 4.640 0.000 0.000 0.193 214 D C 2.165 178.529 176.300 0.106 0.000 0.994 214 D CA 1.907 55.978 54.000 0.119 0.000 0.828 214 D CB -0.402 40.452 40.800 0.089 0.000 0.963 214 D HN 0.205 nan 8.370 nan 0.000 0.450 215 T N -0.015 114.590 114.554 0.085 0.000 2.833 215 T HA -0.056 4.294 4.350 0.000 0.000 0.269 215 T C 1.692 176.453 174.700 0.101 0.000 1.054 215 T CA 0.563 62.707 62.100 0.074 0.000 1.135 215 T CB -0.119 68.779 68.868 0.050 0.000 0.869 215 T HN 0.070 nan 8.240 nan 0.000 0.466 216 L N 0.052 121.361 121.223 0.144 0.000 2.611 216 L HA 0.300 4.640 4.340 0.000 0.000 0.229 216 L C 1.678 178.741 176.870 0.323 0.000 1.137 216 L CA 0.343 55.322 54.840 0.232 0.000 0.901 216 L CB -0.258 41.939 42.059 0.231 0.000 1.098 216 L HN 0.451 nan 8.230 nan 0.000 0.456 217 G N 0.236 109.171 108.800 0.225 0.000 2.176 217 G HA2 -0.311 3.650 3.960 0.000 0.000 0.252 217 G HA3 -0.311 3.650 3.960 0.000 0.000 0.252 217 G C -0.072 174.899 174.900 0.119 0.000 1.024 217 G CA -0.210 44.971 45.100 0.134 0.000 0.755 217 G HN 0.163 nan 8.290 nan 0.000 0.507 218 F N 1.243 121.207 119.950 0.024 0.000 2.385 218 F HA 0.384 4.911 4.527 0.000 0.000 0.336 218 F C 0.715 176.540 175.800 0.042 0.000 1.100 218 F CA -1.229 56.781 58.000 0.017 0.000 1.116 218 F CB 0.957 39.972 39.000 0.026 0.000 1.166 218 F HN 0.008 nan 8.300 nan 0.000 0.511 219 D N 3.720 124.190 120.400 0.118 0.000 2.371 219 D HA -0.012 4.628 4.640 0.000 0.000 0.256 219 D C -0.217 176.198 176.300 0.191 0.000 1.193 219 D CA 0.014 54.084 54.000 0.117 0.000 0.881 219 D CB 0.398 41.217 40.800 0.031 0.000 1.143 219 D HN 0.289 nan 8.370 nan 0.000 0.473 220 F N 2.608 122.595 119.950 0.061 0.000 2.543 220 F HA 0.033 4.560 4.527 0.000 0.000 0.375 220 F C 0.522 176.350 175.800 0.047 0.000 1.075 220 F CA -0.029 58.007 58.000 0.060 0.000 1.225 220 F CB 0.491 39.503 39.000 0.020 0.000 1.099 220 F HN 0.295 nan 8.300 nan 0.000 0.561 221 L N 5.135 126.055 121.223 -0.505 0.000 2.265 221 L HA 0.306 4.646 4.340 0.000 0.000 0.195 221 L C 0.300 176.799 176.870 -0.619 0.000 1.083 221 L CA 0.169 54.791 54.840 -0.363 0.000 0.798 221 L CB -0.093 41.866 42.059 -0.167 0.000 0.989 221 L HN 0.737 nan 8.230 nan 0.000 0.472 222 R N -1.391 118.563 120.500 -0.909 0.000 2.829 222 R HA 0.227 4.567 4.340 0.000 0.000 0.284 222 R C -1.903 174.182 176.300 -0.359 0.000 1.006 222 R CA -0.905 54.839 56.100 -0.593 0.000 0.844 222 R CB 0.354 30.545 30.300 -0.182 0.000 1.309 222 R HN -0.217 nan 8.270 nan 0.000 0.494 223 D N 0.468 120.847 120.400 -0.036 0.000 2.362 223 D HA 0.283 4.923 4.640 0.000 0.000 0.242 223 D C -0.275 176.031 176.300 0.010 0.000 1.132 223 D CA -0.157 53.878 54.000 0.057 0.000 0.907 223 D CB 1.172 42.053 40.800 0.135 0.000 1.195 223 D HN 0.281 nan 8.370 nan 0.000 0.429 224 V N 1.854 121.781 119.914 0.022 0.000 2.555 224 V HA 0.339 4.459 4.120 0.000 0.000 0.286 224 V C 0.669 176.777 176.094 0.024 0.000 1.044 224 V CA -0.493 61.821 62.300 0.022 0.000 1.026 224 V CB 0.812 32.660 31.823 0.041 0.000 0.981 224 V HN 0.703 nan 8.190 nan 0.000 0.480 225 A N 7.951 130.781 122.820 0.015 0.000 2.366 225 A HA 0.531 4.852 4.320 0.000 0.000 0.249 225 A C -2.342 175.243 177.584 0.002 0.000 1.084 225 A CA -1.268 50.774 52.037 0.008 0.000 0.794 225 A CB -0.226 18.772 19.000 -0.003 0.000 1.034 225 A HN 0.700 nan 8.150 nan 0.000 0.491 226 P HA 0.252 nan 4.420 nan 0.000 0.267 226 P C 0.990 178.277 177.300 -0.023 0.000 1.205 226 P CA 1.866 64.946 63.100 -0.033 0.000 0.765 226 P CB 0.671 32.344 31.700 -0.045 0.000 0.828 227 G N 1.560 110.349 108.800 -0.019 0.000 2.189 227 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 227 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 227 G C 0.290 175.210 174.900 0.034 0.000 0.975 227 G CA 0.216 45.323 45.100 0.012 0.000 0.644 227 G HN 0.628 nan 8.290 nan 0.000 0.537 228 E N 0.516 120.737 120.200 0.035 0.000 2.349 228 E HA 0.650 5.000 4.350 0.000 0.000 0.262 228 E C 0.285 176.954 176.600 0.116 0.000 1.088 228 E CA -0.056 56.363 56.400 0.032 0.000 0.899 228 E CB 0.893 30.600 29.700 0.012 0.000 1.044 228 E HN 0.821 nan 8.360 nan 0.000 0.420 229 A N 3.906 126.791 122.820 0.108 0.000 2.401 229 A HA 0.592 4.912 4.320 0.000 0.000 0.310 229 A C -1.107 176.659 177.584 0.303 0.000 1.075 229 A CA -0.775 51.423 52.037 0.270 0.000 0.746 229 A CB 0.984 20.187 19.000 0.340 0.000 1.277 229 A HN 0.501 nan 8.150 nan 0.000 0.425 230 I N 1.057 121.848 120.570 0.369 0.000 2.646 230 I HA 0.454 4.624 4.170 0.000 0.000 0.299 230 I C -1.201 175.207 176.117 0.485 0.000 1.036 230 I CA -0.509 60.997 61.300 0.344 0.000 1.074 230 I CB 1.617 39.726 38.000 0.182 0.000 1.258 230 I HN 0.719 nan 8.210 nan 0.000 0.430 231 Y N 6.121 126.608 120.300 0.310 0.000 2.361 231 Y HA 0.565 5.115 4.550 0.000 0.000 0.328 231 Y C -1.517 174.466 175.900 0.139 0.000 1.044 231 Y CA -1.493 56.725 58.100 0.198 0.000 1.085 231 Y CB 1.264 39.749 38.460 0.041 0.000 1.194 231 Y HN 0.285 nan 8.280 nan 0.000 0.438 232 I N 6.365 126.827 120.570 -0.181 0.000 2.410 232 I HA 0.244 4.414 4.170 0.000 0.000 0.286 232 I C 0.397 176.285 176.117 -0.381 0.000 1.009 232 I CA -0.538 60.571 61.300 -0.318 0.000 1.111 232 I CB 1.327 39.269 38.000 -0.097 0.000 1.262 232 I HN 0.729 nan 8.210 nan 0.000 0.443 233 T N 1.552 115.818 114.554 -0.479 0.000 2.828 233 T HA 0.234 4.584 4.350 0.000 0.000 0.290 233 T C 1.060 175.714 174.700 -0.075 0.000 1.019 233 T CA -0.420 61.514 62.100 -0.276 0.000 1.031 233 T CB 1.381 70.147 68.868 -0.171 0.000 1.001 233 T HN 0.583 nan 8.240 nan 0.000 0.531 234 E N 0.600 120.794 120.200 -0.009 0.000 2.204 234 E HA -0.147 4.203 4.350 0.000 0.000 0.195 234 E C 1.493 178.097 176.600 0.006 0.000 0.990 234 E CA 1.249 57.659 56.400 0.016 0.000 0.821 234 E CB -0.067 29.643 29.700 0.017 0.000 0.750 234 E HN 0.755 nan 8.360 nan 0.000 0.477 235 E N -0.419 119.775 120.200 -0.010 0.000 2.502 235 E HA 0.092 4.442 4.350 0.000 0.000 0.194 235 E C 0.979 177.575 176.600 -0.007 0.000 1.062 235 E CA 0.531 56.928 56.400 -0.006 0.000 0.867 235 E CB 0.407 30.104 29.700 -0.005 0.000 0.888 235 E HN 0.327 nan 8.360 nan 0.000 0.510 236 G N 0.784 109.578 108.800 -0.010 0.000 2.132 236 G HA2 -0.316 3.644 3.960 0.000 0.000 0.234 236 G HA3 -0.316 3.644 3.960 0.000 0.000 0.234 236 G C -0.164 174.725 174.900 -0.017 0.000 0.989 236 G CA -0.195 44.922 45.100 0.028 0.000 0.676 236 G HN 0.297 nan 8.290 nan 0.000 0.522 237 Q N -0.689 119.009 119.800 -0.170 0.000 2.235 237 Q HA 0.706 5.046 4.340 0.000 0.000 0.250 237 Q C -0.089 175.476 176.000 -0.724 0.000 0.909 237 Q CA -0.809 54.757 55.803 -0.395 0.000 0.910 237 Q CB 2.235 30.738 28.738 -0.392 0.000 1.223 237 Q HN 0.395 nan 8.270 nan 0.000 0.432 238 L N 2.555 123.267 121.223 -0.852 0.000 2.295 238 L HA 0.628 4.968 4.340 0.000 0.000 0.285 238 L C -1.711 174.613 176.870 -0.910 0.000 1.035 238 L CA 0.035 54.366 54.840 -0.849 0.000 0.806 238 L CB 0.500 42.081 42.059 -0.797 0.000 1.214 238 L HN 0.475 nan 8.230 nan 0.000 0.426 239 F N 1.906 121.834 119.950 -0.036 0.000 2.613 239 F HA 0.806 5.333 4.527 0.000 0.000 0.310 239 F C 0.190 176.149 175.800 0.265 0.000 1.085 239 F CA -0.301 57.801 58.000 0.171 0.000 0.945 239 F CB 2.343 41.574 39.000 0.385 0.000 1.298 239 F HN 0.643 nan 8.300 nan 0.000 0.455 240 T N -0.280 114.451 114.554 0.296 0.000 2.816 240 T HA 0.846 5.197 4.350 0.000 0.000 0.299 240 T C -1.365 173.064 174.700 -0.451 0.000 1.230 240 T CA -0.881 61.226 62.100 0.013 0.000 1.007 240 T CB 2.790 71.653 68.868 -0.007 0.000 1.289 240 T HN 0.925 nan 8.240 nan 0.000 0.508 241 R N 0.691 120.843 120.500 -0.580 0.000 2.725 241 R HA 0.343 4.683 4.340 0.000 0.000 0.254 241 R C -1.868 174.235 176.300 -0.329 0.000 1.076 241 R CA -0.591 55.145 56.100 -0.606 0.000 0.940 241 R CB 1.763 31.361 30.300 -1.170 0.000 1.260 241 R HN 0.746 nan 8.270 nan 0.000 0.466 242 Q N 2.401 122.082 119.800 -0.199 0.000 2.296 242 Q HA 0.211 4.551 4.340 0.000 0.000 0.263 242 Q C -0.788 175.154 176.000 -0.096 0.000 1.026 242 Q CA 0.271 56.011 55.803 -0.106 0.000 0.912 242 Q CB 0.811 29.505 28.738 -0.073 0.000 1.198 242 Q HN 0.657 nan 8.270 nan 0.000 0.407 243 C N 3.814 123.080 119.300 -0.056 0.000 2.760 243 C HA 0.814 5.274 4.460 0.000 0.000 0.293 243 C C 0.144 175.129 174.990 -0.008 0.000 1.383 243 C CA 0.003 59.003 59.018 -0.030 0.000 1.771 243 C CB -1.192 26.535 27.740 -0.022 0.000 2.353 243 C HN 0.778 nan 8.230 nan 0.000 0.578 244 A N 0.085 122.901 122.820 -0.007 0.000 2.435 244 A HA 0.572 4.893 4.320 0.000 0.000 0.304 244 A C 0.337 177.918 177.584 -0.004 0.000 1.064 244 A CA -0.225 51.815 52.037 0.004 0.000 0.727 244 A CB 1.006 20.011 19.000 0.008 0.000 1.284 244 A HN 0.219 nan 8.150 nan 0.000 0.415 245 D N 0.643 121.044 120.400 0.001 0.000 2.084 245 D HA -0.074 4.566 4.640 0.000 0.000 0.196 245 D C -0.094 176.202 176.300 -0.007 0.000 0.985 245 D CA 1.763 55.761 54.000 -0.002 0.000 0.826 245 D CB 0.106 40.907 40.800 0.002 0.000 0.978 245 D HN 0.644 nan 8.370 nan 0.000 0.456 246 N N 0.963 119.658 118.700 -0.008 0.000 2.791 246 N HA 0.183 4.923 4.740 0.000 0.000 0.265 246 N C -2.618 172.880 175.510 -0.019 0.000 1.580 246 N CA -0.781 52.262 53.050 -0.013 0.000 0.809 246 N CB 2.060 40.540 38.487 -0.010 0.000 1.178 246 N HN 0.031 nan 8.380 nan 0.000 0.499 247 P HA 0.116 nan 4.420 nan 0.000 0.271 247 P C -0.620 176.659 177.300 -0.035 0.000 1.216 247 P CA -0.007 63.074 63.100 -0.030 0.000 0.771 247 P CB 1.400 33.083 31.700 -0.027 0.000 0.864 248 V N 1.384 121.271 119.914 -0.044 0.000 3.078 248 V HA 0.354 4.474 4.120 0.000 0.000 0.311 248 V C 0.175 176.234 176.094 -0.059 0.000 1.138 248 V CA -0.731 61.539 62.300 -0.050 0.000 1.007 248 V CB 2.073 33.867 31.823 -0.049 0.000 1.045 248 V HN 0.582 nan 8.190 nan 0.000 0.432 249 S N 2.111 117.771 115.700 -0.068 0.000 2.434 249 S HA 0.443 4.913 4.470 0.000 0.000 0.318 249 S C -0.106 174.431 174.600 -0.106 0.000 1.062 249 S CA -0.457 57.699 58.200 -0.073 0.000 1.116 249 S CB -0.540 62.618 63.200 -0.071 0.000 0.977 249 S HN 0.810 nan 8.310 nan 0.000 0.480 250 N N 5.015 123.670 118.700 -0.074 0.000 2.813 250 N HA 0.267 5.007 4.740 0.000 0.000 0.282 250 N C -2.998 172.534 175.510 0.037 0.000 1.748 250 N CA -1.412 51.608 53.050 -0.051 0.000 0.860 250 N CB 1.293 39.755 38.487 -0.042 0.000 1.204 250 N HN 0.346 nan 8.380 nan 0.000 0.490 251 P HA -0.070 nan 4.420 nan 0.000 0.265 251 P C 0.218 177.723 177.300 0.342 0.000 1.193 251 P CA -0.341 62.905 63.100 0.244 0.000 0.765 251 P CB 0.511 32.470 31.700 0.432 0.000 0.823 252 C N 5.156 124.572 119.300 0.194 0.000 2.592 252 C HA 0.029 4.489 4.460 0.000 0.000 0.408 252 C C 1.922 177.071 174.990 0.265 0.000 1.436 252 C CA -0.099 59.035 59.018 0.192 0.000 1.595 252 C CB -1.965 25.820 27.740 0.075 0.000 2.487 252 C HN 0.599 nan 8.230 nan 0.000 0.610 253 L N 5.700 127.144 121.223 0.369 0.000 2.291 253 L HA 0.134 4.474 4.340 0.000 0.000 0.214 253 L C 1.662 178.732 176.870 0.333 0.000 1.120 253 L CA 1.569 56.629 54.840 0.368 0.000 0.799 253 L CB -0.896 41.360 42.059 0.329 0.000 0.925 253 L HN 0.827 nan 8.230 nan 0.000 0.446 254 F N 0.149 120.181 119.950 0.136 0.000 2.186 254 F HA -0.163 4.364 4.527 0.000 0.000 0.299 254 F C 2.420 178.184 175.800 -0.060 0.000 1.090 254 F CA 1.291 59.340 58.000 0.082 0.000 1.307 254 F CB -0.138 38.849 39.000 -0.021 0.000 1.019 254 F HN 0.155 nan 8.300 nan 0.000 0.489 255 E N -0.594 119.575 120.200 -0.051 0.000 2.097 255 E HA -0.268 4.082 4.350 0.000 0.000 0.196 255 E C 2.183 178.635 176.600 -0.247 0.000 1.000 255 E CA 1.754 58.046 56.400 -0.180 0.000 0.804 255 E CB -0.754 28.749 29.700 -0.328 0.000 0.740 255 E HN 0.468 nan 8.360 nan 0.000 0.454 256 Y N 0.518 120.799 120.300 -0.032 0.000 2.200 256 Y HA -0.154 4.396 4.550 0.000 0.000 0.290 256 Y C 2.601 178.446 175.900 -0.093 0.000 1.137 256 Y CA 0.590 58.647 58.100 -0.071 0.000 1.163 256 Y CB -0.922 37.474 38.460 -0.106 0.000 0.988 256 Y HN -0.157 nan 8.280 nan 0.000 0.518 257 V N -0.714 119.209 119.914 0.015 0.000 2.332 257 V HA -0.281 3.839 4.120 0.000 0.000 0.248 257 V C 1.378 177.523 176.094 0.086 0.000 1.055 257 V CA 2.720 65.016 62.300 -0.007 0.000 1.038 257 V CB -0.705 31.052 31.823 -0.110 0.000 0.651 257 V HN 0.765 nan 8.190 nan 0.000 0.450 258 Y N -5.758 114.496 120.300 -0.077 0.000 2.690 258 Y HA 0.245 4.795 4.550 0.000 0.000 0.306 258 Y C 1.215 177.158 175.900 0.071 0.000 0.927 258 Y CA -0.610 57.484 58.100 -0.010 0.000 1.039 258 Y CB -0.599 37.852 38.460 -0.016 0.000 1.437 258 Y HN 0.013 nan 8.280 nan 0.000 0.585 259 F N 2.924 122.248 119.950 -1.042 0.000 2.146 259 F HA 0.433 4.960 4.527 0.000 0.000 0.298 259 F C 1.632 177.334 175.800 -0.164 0.000 1.096 259 F CA 0.932 58.554 58.000 -0.629 0.000 1.275 259 F CB -0.383 38.287 39.000 -0.551 0.000 1.008 259 F HN 0.192 nan 8.300 nan 0.000 0.480 260 A N 0.417 123.204 122.820 -0.055 0.000 2.257 260 A HA 0.440 4.760 4.320 0.000 0.000 0.289 260 A C 0.183 177.668 177.584 -0.164 0.000 1.095 260 A CA -0.597 51.430 52.037 -0.017 0.000 0.836 260 A CB 0.250 19.232 19.000 -0.031 0.000 1.111 260 A HN 0.272 nan 8.150 nan 0.000 0.497 261 R N 0.740 121.091 120.500 -0.248 0.000 2.490 261 R HA 0.207 4.547 4.340 0.000 0.000 0.280 261 R C -1.526 174.666 176.300 -0.179 0.000 1.077 261 R CA -1.428 54.461 56.100 -0.352 0.000 1.065 261 R CB 0.711 30.751 30.300 -0.433 0.000 1.003 261 R HN 0.563 nan 8.270 nan 0.000 0.470 262 P HA -0.165 nan 4.420 nan 0.000 0.219 262 P C -0.071 177.147 177.300 -0.136 0.000 1.146 262 P CA 1.266 64.315 63.100 -0.084 0.000 0.808 262 P CB 0.177 31.850 31.700 -0.044 0.000 0.779 263 D N -1.141 119.163 120.400 -0.159 0.000 2.325 263 D HA 0.063 4.703 4.640 0.000 0.000 0.234 263 D C 0.193 176.413 176.300 -0.133 0.000 1.122 263 D CA -0.078 53.834 54.000 -0.146 0.000 0.850 263 D CB -0.385 40.364 40.800 -0.085 0.000 0.921 263 D HN -0.001 nan 8.370 nan 0.000 0.513 264 S N -0.338 115.252 115.700 -0.184 0.000 2.608 264 S HA 0.542 5.012 4.470 0.000 0.000 0.291 264 S C -0.710 173.717 174.600 -0.289 0.000 1.146 264 S CA -0.648 57.497 58.200 -0.092 0.000 1.043 264 S CB 0.800 63.989 63.200 -0.018 0.000 1.037 264 S HN 0.071 nan 8.310 nan 0.000 0.520 265 F N 1.997 121.927 119.950 -0.033 0.000 2.382 265 F HA 0.510 5.037 4.527 0.000 0.000 0.361 265 F C -0.167 175.680 175.800 0.079 0.000 1.109 265 F CA -0.515 57.472 58.000 -0.021 0.000 1.031 265 F CB 0.645 39.517 39.000 -0.214 0.000 1.234 265 F HN 0.288 nan 8.300 nan 0.000 0.445 266 I N 3.955 124.688 120.570 0.272 0.000 2.354 266 I HA 0.233 4.403 4.170 0.000 0.000 0.286 266 I C -0.413 175.920 176.117 0.359 0.000 1.007 266 I CA -0.537 60.928 61.300 0.276 0.000 1.167 266 I CB 1.065 39.141 38.000 0.127 0.000 1.320 266 I HN 0.523 nan 8.210 nan 0.000 0.458 267 D N 6.078 126.662 120.400 0.306 0.000 2.699 267 D HA -0.197 4.443 4.640 0.000 0.000 0.239 267 D C 0.549 177.001 176.300 0.253 0.000 1.136 267 D CA 0.840 54.998 54.000 0.264 0.000 0.668 267 D CB -0.516 40.432 40.800 0.247 0.000 1.060 267 D HN 0.804 nan 8.370 nan 0.000 0.429 268 K N -2.083 118.486 120.400 0.283 0.000 3.472 268 K HA -0.229 4.091 4.320 0.000 0.000 0.315 268 K C 0.384 177.136 176.600 0.254 0.000 1.320 268 K CA 1.128 57.566 56.287 0.251 0.000 0.962 268 K CB -1.096 31.508 32.500 0.174 0.000 1.251 268 K HN 0.479 nan 8.250 nan 0.000 0.443 269 I N 1.185 121.908 120.570 0.256 0.000 2.339 269 I HA 0.092 4.262 4.170 0.000 0.000 0.290 269 I C 0.559 176.724 176.117 0.079 0.000 0.994 269 I CA -0.633 60.755 61.300 0.146 0.000 1.191 269 I CB 1.788 39.802 38.000 0.023 0.000 1.343 269 I HN 0.021 nan 8.210 nan 0.000 0.458 270 S N 4.746 120.403 115.700 -0.073 0.000 2.510 270 S HA 0.151 4.621 4.470 0.000 0.000 0.279 270 S C 1.192 175.667 174.600 -0.209 0.000 1.284 270 S CA -0.643 57.275 58.200 -0.469 0.000 1.059 270 S CB 0.996 63.957 63.200 -0.398 0.000 0.901 270 S HN 0.434 nan 8.310 nan 0.000 0.491 271 V N 6.124 125.937 119.914 -0.168 0.000 2.343 271 V HA -0.139 3.981 4.120 0.000 0.000 0.247 271 V C 1.877 177.972 176.094 0.001 0.000 1.051 271 V CA 2.132 64.445 62.300 0.020 0.000 1.036 271 V CB -1.283 30.538 31.823 -0.004 0.000 0.654 271 V HN 0.999 nan 8.190 nan 0.000 0.451 272 Y N 1.697 121.891 120.300 -0.177 0.000 2.097 272 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 272 Y C 2.741 178.575 175.900 -0.110 0.000 1.152 272 Y CA 1.784 59.802 58.100 -0.136 0.000 1.136 272 Y CB -0.688 37.682 38.460 -0.150 0.000 0.975 272 Y HN 0.227 nan 8.280 nan 0.000 0.498 273 S N 0.533 116.051 115.700 -0.303 0.000 2.368 273 S HA -0.179 4.291 4.470 0.000 0.000 0.225 273 S C 2.316 176.755 174.600 -0.270 0.000 1.030 273 S CA 1.102 59.081 58.200 -0.368 0.000 0.999 273 S CB -0.919 62.163 63.200 -0.197 0.000 0.844 273 S HN 0.645 nan 8.310 nan 0.000 0.459 274 A N 2.020 124.723 122.820 -0.194 0.000 1.908 274 A HA -0.148 4.172 4.320 0.000 0.000 0.218 274 A C 2.161 179.649 177.584 -0.160 0.000 1.181 274 A CA 1.444 53.370 52.037 -0.185 0.000 0.627 274 A CB -0.471 18.406 19.000 -0.204 0.000 0.818 274 A HN 0.443 nan 8.150 nan 0.000 0.445 275 R N -0.877 119.544 120.500 -0.131 0.000 2.115 275 R HA -0.026 4.314 4.340 0.000 0.000 0.230 275 R C 1.961 178.176 176.300 -0.142 0.000 1.111 275 R CA 1.215 57.257 56.100 -0.097 0.000 0.976 275 R CB -0.453 29.832 30.300 -0.025 0.000 0.870 275 R HN 0.388 nan 8.270 nan 0.000 0.445 276 V N 1.890 121.655 119.914 -0.248 0.000 2.358 276 V HA -0.227 3.893 4.120 0.000 0.000 0.246 276 V C 1.585 177.569 176.094 -0.182 0.000 1.047 276 V CA 1.676 63.823 62.300 -0.256 0.000 1.035 276 V CB -0.469 31.107 31.823 -0.411 0.000 0.658 276 V HN 0.335 nan 8.190 nan 0.000 0.452 277 N N -0.140 118.452 118.700 -0.181 0.000 2.223 277 N HA -0.105 4.635 4.740 0.000 0.000 0.185 277 N C 1.754 177.190 175.510 -0.124 0.000 1.016 277 N CA 1.376 54.341 53.050 -0.142 0.000 0.863 277 N CB -0.353 38.049 38.487 -0.142 0.000 0.983 277 N HN 0.436 nan 8.380 nan 0.000 0.429 278 M N -0.117 119.408 119.600 -0.125 0.000 2.159 278 M HA -0.045 4.435 4.480 0.000 0.000 0.263 278 M C 2.136 178.381 176.300 -0.092 0.000 1.063 278 M CA 1.489 56.724 55.300 -0.108 0.000 1.110 278 M CB -0.414 32.128 32.600 -0.096 0.000 1.374 278 M HN 0.177 nan 8.290 nan 0.000 0.411 279 G N -0.439 108.309 108.800 -0.087 0.000 2.402 279 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 279 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 279 G C 1.436 176.292 174.900 -0.074 0.000 1.162 279 G CA 1.295 46.353 45.100 -0.070 0.000 0.777 279 G HN 0.358 nan 8.290 nan 0.000 0.539 280 T N 1.308 115.812 114.554 -0.083 0.000 2.684 280 T HA -0.093 4.258 4.350 0.000 0.000 0.267 280 T C 2.408 177.063 174.700 -0.074 0.000 1.036 280 T CA 1.362 63.417 62.100 -0.076 0.000 1.148 280 T CB -0.096 68.724 68.868 -0.080 0.000 0.863 280 T HN 0.126 nan 8.240 nan 0.000 0.436 281 K N 0.849 121.199 120.400 -0.082 0.000 2.026 281 K HA 0.055 4.375 4.320 0.000 0.000 0.208 281 K C 2.240 178.786 176.600 -0.090 0.000 1.048 281 K CA 0.783 57.021 56.287 -0.083 0.000 0.929 281 K CB -0.931 31.515 32.500 -0.091 0.000 0.713 281 K HN 0.223 nan 8.250 nan 0.000 0.439 282 L N 1.008 122.173 121.223 -0.096 0.000 2.141 282 L HA -0.011 4.329 4.340 0.000 0.000 0.209 282 L C 2.066 178.866 176.870 -0.117 0.000 1.094 282 L CA 1.831 56.603 54.840 -0.114 0.000 0.763 282 L CB -0.982 41.011 42.059 -0.110 0.000 0.908 282 L HN 0.227 nan 8.230 nan 0.000 0.437 283 G N -1.229 107.519 108.800 -0.086 0.000 2.402 283 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 283 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 283 G C 1.451 176.309 174.900 -0.069 0.000 1.162 283 G CA 0.646 45.704 45.100 -0.069 0.000 0.777 283 G HN 0.493 nan 8.290 nan 0.000 0.539 284 E N 0.030 120.189 120.200 -0.068 0.000 2.150 284 E HA -0.076 4.274 4.350 0.000 0.000 0.193 284 E C 2.310 178.867 176.600 -0.072 0.000 0.985 284 E CA 0.868 57.233 56.400 -0.059 0.000 0.814 284 E CB -0.040 29.629 29.700 -0.053 0.000 0.752 284 E HN 0.458 nan 8.360 nan 0.000 0.466 285 K N 1.106 121.447 120.400 -0.099 0.000 2.057 285 K HA -0.138 4.182 4.320 0.000 0.000 0.206 285 K C 2.052 178.553 176.600 -0.166 0.000 1.050 285 K CA 1.027 57.240 56.287 -0.123 0.000 0.935 285 K CB -0.029 32.385 32.500 -0.145 0.000 0.715 285 K HN 0.060 nan 8.250 nan 0.000 0.439 286 I N 1.241 121.691 120.570 -0.200 0.000 2.179 286 I HA -0.256 3.914 4.170 0.000 0.000 0.242 286 I C 2.557 178.635 176.117 -0.064 0.000 1.088 286 I CA 1.174 62.334 61.300 -0.234 0.000 1.357 286 I CB -0.424 37.455 38.000 -0.203 0.000 1.051 286 I HN 0.256 nan 8.210 nan 0.000 0.409 287 A N 0.843 123.639 122.820 -0.040 0.000 1.892 287 A HA -0.278 4.042 4.320 0.000 0.000 0.218 287 A C 2.493 180.080 177.584 0.005 0.000 1.188 287 A CA 1.970 54.004 52.037 -0.004 0.000 0.631 287 A CB -0.710 18.281 19.000 -0.015 0.000 0.822 287 A HN 0.358 nan 8.150 nan 0.000 0.447 288 R N -0.277 120.212 120.500 -0.017 0.000 2.062 288 R HA -0.132 4.208 4.340 0.000 0.000 0.231 288 R C 1.942 178.253 176.300 0.019 0.000 1.136 288 R CA 1.908 58.004 56.100 -0.006 0.000 0.948 288 R CB -0.298 29.988 30.300 -0.024 0.000 0.845 288 R HN 0.691 nan 8.270 nan 0.000 0.430 289 E N -1.430 118.771 120.200 0.002 0.000 2.230 289 E HA -0.112 4.238 4.350 0.000 0.000 0.192 289 E C 0.518 177.286 176.600 0.279 0.000 0.987 289 E CA 0.433 56.871 56.400 0.063 0.000 0.841 289 E CB 0.199 29.873 29.700 -0.044 0.000 0.783 289 E HN 0.393 nan 8.360 nan 0.000 0.481 290 W N 1.465 122.736 121.300 -0.049 0.000 2.862 290 W HA 0.219 4.879 4.660 0.000 0.000 0.426 290 W C 1.294 177.761 176.519 -0.086 0.000 0.950 290 W CA -1.069 56.226 57.345 -0.083 0.000 2.150 290 W CB -0.175 29.204 29.460 -0.135 0.000 1.161 290 W HN 0.140 nan 8.180 nan 0.000 0.696 291 E N 0.573 120.854 120.200 0.136 0.000 2.130 291 E HA -0.233 4.117 4.350 0.000 0.000 0.196 291 E C 0.806 177.419 176.600 0.023 0.000 0.998 291 E CA 1.953 58.389 56.400 0.060 0.000 0.806 291 E CB 0.230 29.957 29.700 0.045 0.000 0.738 291 E HN -0.050 nan 8.360 nan 0.000 0.459 292 D N -0.008 120.400 120.400 0.012 0.000 2.363 292 D HA 0.064 4.704 4.640 0.000 0.000 0.226 292 D C -0.016 176.247 176.300 -0.060 0.000 1.020 292 D CA 0.392 54.381 54.000 -0.018 0.000 0.892 292 D CB 0.067 40.859 40.800 -0.014 0.000 0.900 292 D HN 0.207 nan 8.370 nan 0.000 0.531 293 L N 0.905 122.066 121.223 -0.104 0.000 2.334 293 L HA 0.264 4.604 4.340 0.000 0.000 0.277 293 L C 0.199 176.987 176.870 -0.137 0.000 1.075 293 L CA -0.555 54.167 54.840 -0.196 0.000 0.804 293 L CB 1.244 43.020 42.059 -0.471 0.000 1.174 293 L HN -0.273 nan 8.230 nan 0.000 0.438 294 D N 4.405 124.743 120.400 -0.104 0.000 2.359 294 D HA 0.468 5.108 4.640 0.000 0.000 0.230 294 D C -0.385 175.891 176.300 -0.040 0.000 1.118 294 D CA 0.074 54.044 54.000 -0.049 0.000 0.844 294 D CB 1.924 42.715 40.800 -0.015 0.000 1.059 294 D HN 0.254 nan 8.370 nan 0.000 0.493 295 I N 2.012 122.559 120.570 -0.038 0.000 2.436 295 I HA 0.118 4.288 4.170 0.000 0.000 0.289 295 I C 0.821 176.944 176.117 0.011 0.000 1.010 295 I CA -0.580 60.719 61.300 -0.002 0.000 1.098 295 I CB 2.266 40.251 38.000 -0.025 0.000 1.266 295 I HN 0.128 nan 8.210 nan 0.000 0.434 296 D N 4.075 124.487 120.400 0.020 0.000 2.271 296 D HA 0.096 4.736 4.640 0.000 0.000 0.206 296 D C 0.233 176.524 176.300 -0.015 0.000 0.967 296 D CA 1.092 55.092 54.000 -0.000 0.000 0.867 296 D CB 1.328 42.124 40.800 -0.006 0.000 0.960 296 D HN 0.218 nan 8.370 nan 0.000 0.509 297 V N 0.202 120.106 119.914 -0.016 0.000 3.204 297 V HA 0.314 4.434 4.120 0.000 0.000 0.298 297 V C -1.760 174.317 176.094 -0.028 0.000 1.328 297 V CA -0.754 61.519 62.300 -0.046 0.000 1.035 297 V CB 2.654 34.404 31.823 -0.122 0.000 1.095 297 V HN -0.253 nan 8.190 nan 0.000 0.442 298 V N 6.316 126.211 119.914 -0.031 0.000 2.357 298 V HA 0.577 4.697 4.120 0.000 0.000 0.284 298 V C -0.285 175.740 176.094 -0.115 0.000 1.018 298 V CA -0.294 62.006 62.300 0.000 0.000 0.841 298 V CB 1.382 33.253 31.823 0.079 0.000 0.991 298 V HN 0.641 nan 8.190 nan 0.000 0.437 299 I N 8.082 128.597 120.570 -0.093 0.000 2.410 299 I HA 0.405 4.575 4.170 0.000 0.000 0.286 299 I C -2.299 173.830 176.117 0.020 0.000 1.009 299 I CA -1.950 59.256 61.300 -0.156 0.000 1.111 299 I CB 2.817 40.696 38.000 -0.202 0.000 1.262 299 I HN 0.428 nan 8.210 nan 0.000 0.443 300 P HA 0.275 nan 4.420 nan 0.000 0.277 300 P C -0.649 176.761 177.300 0.183 0.000 1.240 300 P CA -0.237 62.933 63.100 0.115 0.000 0.798 300 P CB 1.548 33.340 31.700 0.153 0.000 0.979 301 I N 3.578 124.225 120.570 0.129 0.000 2.306 301 I HA 0.232 4.402 4.170 0.000 0.000 0.288 301 I C -2.027 174.118 176.117 0.047 0.000 1.036 301 I CA -2.714 58.622 61.300 0.060 0.000 1.221 301 I CB 1.214 39.175 38.000 -0.065 0.000 1.385 301 I HN 0.141 nan 8.210 nan 0.000 0.472 302 P HA -0.017 nan 4.420 nan 0.000 0.267 302 P C 0.185 177.501 177.300 0.027 0.000 1.201 302 P CA 0.102 63.239 63.100 0.061 0.000 0.775 302 P CB 0.862 32.606 31.700 0.074 0.000 0.854 303 E N 0.127 120.345 120.200 0.031 0.000 2.372 303 E HA -0.008 4.342 4.350 0.000 0.000 0.201 303 E C 1.623 178.253 176.600 0.050 0.000 0.938 303 E CA 0.724 57.148 56.400 0.040 0.000 0.944 303 E CB -0.442 29.269 29.700 0.017 0.000 0.937 303 E HN 0.396 nan 8.360 nan 0.000 0.495 304 T N 1.335 115.922 114.554 0.055 0.000 2.759 304 T HA -0.087 4.263 4.350 0.000 0.000 0.269 304 T C 1.802 176.544 174.700 0.070 0.000 1.042 304 T CA 1.411 63.552 62.100 0.068 0.000 1.140 304 T CB -0.070 68.866 68.868 0.113 0.000 0.864 304 T HN 0.000 nan 8.240 nan 0.000 0.455 305 S N 0.331 116.072 115.700 0.069 0.000 2.603 305 S HA 0.021 4.491 4.470 0.000 0.000 0.220 305 S C 2.167 176.839 174.600 0.120 0.000 0.967 305 S CA -0.159 58.087 58.200 0.077 0.000 0.920 305 S CB -0.591 62.647 63.200 0.063 0.000 0.773 305 S HN 0.568 nan 8.310 nan 0.000 0.529 306 C N 2.351 121.734 119.300 0.137 0.000 2.413 306 C HA -0.117 4.343 4.460 0.000 0.000 0.277 306 C C 2.436 177.517 174.990 0.152 0.000 1.228 306 C CA 0.599 59.745 59.018 0.214 0.000 1.731 306 C CB -0.934 26.917 27.740 0.184 0.000 2.042 306 C HN 0.606 nan 8.230 nan 0.000 0.468 307 D N 0.516 120.967 120.400 0.085 0.000 2.183 307 D HA -0.018 4.622 4.640 0.000 0.000 0.203 307 D C 1.953 178.258 176.300 0.009 0.000 0.969 307 D CA 0.999 55.024 54.000 0.043 0.000 0.842 307 D CB -0.242 40.656 40.800 0.164 0.000 0.957 307 D HN 0.519 nan 8.370 nan 0.000 0.484 308 I N 1.536 122.126 120.570 0.033 0.000 2.252 308 I HA -0.213 3.957 4.170 0.000 0.000 0.245 308 I C 2.632 178.766 176.117 0.028 0.000 1.102 308 I CA 0.891 62.196 61.300 0.008 0.000 1.385 308 I CB -0.252 37.754 38.000 0.011 0.000 1.064 308 I HN -0.097 nan 8.210 nan 0.000 0.414 309 A N 0.742 123.621 122.820 0.099 0.000 1.969 309 A HA -0.172 4.148 4.320 0.000 0.000 0.218 309 A C 2.246 179.943 177.584 0.189 0.000 1.169 309 A CA 1.210 53.349 52.037 0.170 0.000 0.635 309 A CB -0.663 18.497 19.000 0.266 0.000 0.810 309 A HN 0.379 nan 8.150 nan 0.000 0.445 310 L N 0.046 121.291 121.223 0.037 0.000 2.017 310 L HA -0.160 4.180 4.340 0.000 0.000 0.208 310 L C 2.274 179.086 176.870 -0.095 0.000 1.073 310 L CA 2.838 57.530 54.840 -0.247 0.000 0.745 310 L CB -0.622 41.137 42.059 -0.500 0.000 0.894 310 L HN 0.445 nan 8.230 nan 0.000 0.432 311 E N 0.026 120.182 120.200 -0.072 0.000 2.077 311 E HA -0.215 4.135 4.350 0.000 0.000 0.193 311 E C 2.090 178.670 176.600 -0.034 0.000 0.989 311 E CA 1.959 58.322 56.400 -0.063 0.000 0.800 311 E CB -0.447 29.207 29.700 -0.078 0.000 0.746 311 E HN 0.638 nan 8.360 nan 0.000 0.452 312 I N 0.227 120.792 120.570 -0.009 0.000 2.226 312 I HA -0.268 3.903 4.170 0.000 0.000 0.245 312 I C 2.330 178.459 176.117 0.020 0.000 1.100 312 I CA 1.065 62.365 61.300 0.000 0.000 1.374 312 I CB -0.438 37.571 38.000 0.014 0.000 1.057 312 I HN 0.195 nan 8.210 nan 0.000 0.413 313 A N 0.637 123.489 122.820 0.053 0.000 1.933 313 A HA -0.230 4.090 4.320 0.000 0.000 0.218 313 A C 2.447 180.048 177.584 0.028 0.000 1.175 313 A CA 1.538 53.616 52.037 0.068 0.000 0.628 313 A CB -0.596 18.493 19.000 0.148 0.000 0.814 313 A HN 0.342 nan 8.150 nan 0.000 0.444 314 R N -0.375 120.126 120.500 0.002 0.000 2.075 314 R HA -0.091 4.249 4.340 0.000 0.000 0.232 314 R C 1.796 178.088 176.300 -0.014 0.000 1.126 314 R CA 1.619 57.710 56.100 -0.014 0.000 0.963 314 R CB -0.258 30.021 30.300 -0.036 0.000 0.858 314 R HN 0.436 nan 8.270 nan 0.000 0.435 315 I N 1.202 121.762 120.570 -0.018 0.000 2.315 315 I HA -0.227 3.943 4.170 0.000 0.000 0.248 315 I C 2.113 178.224 176.117 -0.011 0.000 1.117 315 I CA 1.222 62.510 61.300 -0.020 0.000 1.404 315 I CB -0.783 37.199 38.000 -0.029 0.000 1.071 315 I HN 0.291 nan 8.210 nan 0.000 0.419 316 L N 0.473 121.695 121.223 -0.002 0.000 2.552 316 L HA 0.100 4.440 4.340 0.000 0.000 0.227 316 L C 1.335 178.209 176.870 0.007 0.000 1.146 316 L CA 0.517 55.360 54.840 0.005 0.000 0.858 316 L CB -0.704 41.364 42.059 0.015 0.000 0.969 316 L HN 0.467 nan 8.230 nan 0.000 0.451 317 G N 1.181 109.985 108.800 0.006 0.000 2.295 317 G HA2 -0.248 3.712 3.960 0.000 0.000 0.287 317 G HA3 -0.248 3.712 3.960 0.000 0.000 0.287 317 G C 0.044 174.950 174.900 0.011 0.000 1.055 317 G CA 0.239 45.343 45.100 0.006 0.000 0.922 317 G HN 0.229 nan 8.290 nan 0.000 0.503 318 K N -0.001 120.411 120.400 0.020 0.000 2.328 318 K HA 0.545 4.865 4.320 0.000 0.000 0.246 318 K C -2.384 174.238 176.600 0.038 0.000 0.955 318 K CA -1.999 54.302 56.287 0.023 0.000 0.817 318 K CB 2.502 35.016 32.500 0.024 0.000 1.208 318 K HN 0.059 nan 8.250 nan 0.000 0.432 319 P HA 0.052 nan 4.420 nan 0.000 0.271 319 P C -0.981 176.366 177.300 0.077 0.000 1.218 319 P CA -0.087 63.041 63.100 0.046 0.000 0.780 319 P CB 0.340 32.046 31.700 0.010 0.000 0.901 320 Y N 3.223 123.505 120.300 -0.030 0.000 2.341 320 Y HA 0.518 5.068 4.550 0.000 0.000 0.337 320 Y C -0.260 175.612 175.900 -0.047 0.000 1.014 320 Y CA -0.583 57.499 58.100 -0.031 0.000 1.111 320 Y CB 1.193 39.643 38.460 -0.016 0.000 1.194 320 Y HN 0.223 nan 8.280 nan 0.000 0.462 321 R N 4.587 124.755 120.500 -0.554 0.000 2.651 321 R HA 0.154 4.494 4.340 0.000 0.000 0.278 321 R C -1.482 174.478 176.300 -0.566 0.000 1.010 321 R CA -0.969 54.877 56.100 -0.423 0.000 0.896 321 R CB 1.933 32.055 30.300 -0.296 0.000 1.211 321 R HN 0.866 nan 8.270 nan 0.000 0.456 322 Q N 1.405 120.993 119.800 -0.354 0.000 2.452 322 Q HA 0.214 4.554 4.340 0.000 0.000 0.230 322 Q C 0.327 176.186 176.000 -0.235 0.000 1.180 322 Q CA 0.112 55.771 55.803 -0.241 0.000 0.914 322 Q CB 0.465 29.155 28.738 -0.080 0.000 1.408 322 Q HN 0.862 nan 8.270 nan 0.000 0.520 323 G N 3.513 112.116 108.800 -0.328 0.000 2.492 323 G HA2 0.011 3.971 3.960 0.000 0.000 0.214 323 G HA3 0.011 3.971 3.960 0.000 0.000 0.214 323 G C -0.136 174.612 174.900 -0.255 0.000 1.147 323 G CA 0.026 44.827 45.100 -0.499 0.000 0.809 323 G HN 0.500 nan 8.290 nan 0.000 0.533 324 F N -0.113 119.908 119.950 0.118 0.000 2.508 324 F HA 0.645 5.172 4.527 0.000 0.000 0.325 324 F C -0.313 175.523 175.800 0.059 0.000 1.090 324 F CA -1.211 56.866 58.000 0.128 0.000 0.945 324 F CB 2.537 41.608 39.000 0.118 0.000 1.156 324 F HN -0.255 nan 8.300 nan 0.000 0.463 325 V N 2.795 122.865 119.914 0.261 0.000 2.495 325 V HA 0.363 4.483 4.120 0.000 0.000 0.298 325 V C -0.338 175.834 176.094 0.130 0.000 1.031 325 V CA -1.282 61.108 62.300 0.149 0.000 0.871 325 V CB 1.850 33.734 31.823 0.103 0.000 0.988 325 V HN 0.645 nan 8.190 nan 0.000 0.432 326 K N 3.737 124.187 120.400 0.084 0.000 2.234 326 K HA 0.279 4.599 4.320 0.000 0.000 0.282 326 K C -0.039 176.580 176.600 0.032 0.000 1.039 326 K CA -0.530 55.785 56.287 0.046 0.000 0.928 326 K CB 0.513 33.025 32.500 0.020 0.000 1.039 326 K HN 0.643 nan 8.250 nan 0.000 0.470 327 N N 4.127 122.848 118.700 0.034 0.000 2.416 327 N HA -0.035 4.705 4.740 0.000 0.000 0.271 327 N C 0.728 176.234 175.510 -0.008 0.000 1.245 327 N CA 0.223 53.298 53.050 0.042 0.000 0.940 327 N CB 1.040 39.563 38.487 0.061 0.000 1.175 327 N HN 0.640 nan 8.380 nan 0.000 0.483 328 R N 2.670 123.130 120.500 -0.067 0.000 2.127 328 R HA -0.116 4.224 4.340 0.000 0.000 0.238 328 R C -0.371 175.703 176.300 -0.376 0.000 1.134 328 R CA 1.378 57.309 56.100 -0.282 0.000 0.975 328 R CB 0.134 30.145 30.300 -0.482 0.000 0.865 328 R HN 0.482 nan 8.270 nan 0.000 0.447 329 Y N 0.237 120.547 120.300 0.016 0.000 2.328 329 Y HA 0.351 4.901 4.550 0.000 0.000 0.336 329 Y C -0.407 175.500 175.900 0.011 0.000 0.960 329 Y CA -1.220 56.889 58.100 0.014 0.000 1.134 329 Y CB 2.034 40.505 38.460 0.019 0.000 1.166 329 Y HN -0.177 nan 8.280 nan 0.000 0.464 330 V N 0.324 120.321 119.914 0.137 0.000 2.628 330 V HA 1.053 5.173 4.120 0.000 0.000 0.306 330 V C 0.077 176.211 176.094 0.066 0.000 1.045 330 V CA -0.586 61.759 62.300 0.075 0.000 0.905 330 V CB 1.304 33.142 31.823 0.026 0.000 0.997 330 V HN 0.843 nan 8.190 nan 0.000 0.436 331 G N 3.415 112.242 108.800 0.045 0.000 2.753 331 G HA2 0.676 4.637 3.960 0.000 0.000 0.285 331 G HA3 0.676 4.637 3.960 0.000 0.000 0.285 331 G C -0.602 174.264 174.900 -0.056 0.000 1.344 331 G CA -1.246 43.868 45.100 0.024 0.000 1.050 331 G HN 0.826 nan 8.290 nan 0.000 0.532 332 R N -0.999 119.409 120.500 -0.154 0.000 2.500 332 R HA 0.519 4.859 4.340 0.000 0.000 0.277 332 R C -0.568 175.485 176.300 -0.412 0.000 1.026 332 R CA -0.251 55.620 56.100 -0.382 0.000 1.058 332 R CB 1.306 31.175 30.300 -0.718 0.000 1.078 332 R HN 0.351 nan 8.270 nan 0.000 0.509 333 T N 3.524 117.875 114.554 -0.339 0.000 2.781 333 T HA 0.317 4.668 4.350 0.000 0.000 0.305 333 T C -0.635 173.933 174.700 -0.220 0.000 1.001 333 T CA -0.387 61.615 62.100 -0.164 0.000 0.950 333 T CB -0.034 68.792 68.868 -0.071 0.000 0.955 333 T HN 0.200 nan 8.240 nan 0.000 0.471 334 F N 3.503 123.454 119.950 0.001 0.000 2.456 334 F HA 0.329 4.856 4.527 0.000 0.000 0.358 334 F C 1.364 177.164 175.800 -0.001 0.000 1.095 334 F CA -1.460 56.540 58.000 -0.000 0.000 1.216 334 F CB 0.241 39.241 39.000 0.000 0.000 1.125 334 F HN 0.468 nan 8.300 nan 0.000 0.549 335 I N 2.815 123.472 120.570 0.145 0.000 2.349 335 I HA 0.189 4.359 4.170 0.000 0.000 0.302 335 I C -0.548 175.623 176.117 0.089 0.000 1.180 335 I CA -0.086 61.264 61.300 0.085 0.000 1.405 335 I CB -0.365 37.662 38.000 0.045 0.000 1.474 335 I HN 0.365 nan 8.210 nan 0.000 0.632 336 M N 6.256 125.906 119.600 0.083 0.000 2.367 336 M HA 0.453 4.933 4.480 0.000 0.000 0.339 336 M C -2.342 173.979 176.300 0.034 0.000 1.177 336 M CA -2.086 53.247 55.300 0.055 0.000 1.068 336 M CB 0.607 33.237 32.600 0.050 0.000 1.602 336 M HN 0.161 nan 8.290 nan 0.000 0.457 337 P HA 0.134 nan 4.420 nan 0.000 0.257 337 P C 0.424 177.732 177.300 0.013 0.000 1.189 337 P CA 0.836 63.945 63.100 0.016 0.000 0.780 337 P CB -0.072 31.635 31.700 0.010 0.000 0.772 338 G N 3.203 112.011 108.800 0.013 0.000 2.353 338 G HA2 -0.291 3.669 3.960 0.000 0.000 0.294 338 G HA3 -0.291 3.669 3.960 0.000 0.000 0.294 338 G C -0.011 174.897 174.900 0.014 0.000 1.077 338 G CA -0.534 44.573 45.100 0.011 0.000 1.098 338 G HN 0.571 nan 8.290 nan 0.000 0.511 339 Q N 0.643 120.454 119.800 0.018 0.000 2.684 339 Q HA 0.092 4.432 4.340 0.000 0.000 0.233 339 Q C 1.964 177.974 176.000 0.016 0.000 1.352 339 Q CA -0.135 55.681 55.803 0.022 0.000 0.872 339 Q CB 0.259 29.015 28.738 0.029 0.000 1.674 339 Q HN 0.641 nan 8.270 nan 0.000 0.558 340 Q N 0.467 120.275 119.800 0.013 0.000 1.910 340 Q HA -0.239 4.101 4.340 0.000 0.000 0.241 340 Q C 0.587 176.593 176.000 0.009 0.000 1.057 340 Q CA 1.422 57.231 55.803 0.009 0.000 0.898 340 Q CB -0.374 28.369 28.738 0.008 0.000 1.016 340 Q HN 0.450 nan 8.270 nan 0.000 0.424 341 L N 1.582 122.811 121.223 0.010 0.000 2.435 341 L HA 0.261 4.601 4.340 0.000 0.000 0.253 341 L C -0.530 176.347 176.870 0.012 0.000 1.087 341 L CA -0.062 54.783 54.840 0.009 0.000 0.950 341 L CB 0.465 42.528 42.059 0.007 0.000 1.304 341 L HN 0.115 nan 8.230 nan 0.000 0.453 342 R N 2.377 122.884 120.500 0.012 0.000 2.583 342 R HA 0.089 4.429 4.340 0.000 0.000 0.274 342 R C 0.260 176.567 176.300 0.011 0.000 0.998 342 R CA 0.031 56.140 56.100 0.014 0.000 1.081 342 R CB 0.396 30.702 30.300 0.011 0.000 0.940 342 R HN 0.513 nan 8.270 nan 0.000 0.413 343 R N 3.302 123.811 120.500 0.015 0.000 2.389 343 R HA 0.026 4.366 4.340 0.000 0.000 0.295 343 R C -0.432 175.871 176.300 0.006 0.000 1.075 343 R CA -0.238 55.870 56.100 0.013 0.000 1.005 343 R CB 0.612 30.924 30.300 0.019 0.000 0.987 343 R HN 0.445 nan 8.270 nan 0.000 0.452 344 K N 2.447 122.848 120.400 0.002 0.000 2.484 344 K HA -0.094 4.226 4.320 0.000 0.000 0.280 344 K C 1.219 177.815 176.600 -0.008 0.000 1.013 344 K CA 0.196 56.480 56.287 -0.005 0.000 1.029 344 K CB 0.923 33.418 32.500 -0.008 0.000 0.902 344 K HN 0.686 nan 8.250 nan 0.000 0.481 345 S N 2.872 118.565 115.700 -0.012 0.000 2.378 345 S HA -0.192 4.278 4.470 0.000 0.000 0.229 345 S C 1.830 176.417 174.600 -0.022 0.000 1.052 345 S CA 1.951 60.141 58.200 -0.017 0.000 1.084 345 S CB -0.064 63.124 63.200 -0.020 0.000 0.950 345 S HN 0.525 nan 8.310 nan 0.000 0.440 346 V N 1.649 121.545 119.914 -0.029 0.000 2.407 346 V HA -0.085 4.035 4.120 0.000 0.000 0.248 346 V C 2.556 178.633 176.094 -0.029 0.000 1.055 346 V CA 2.190 64.464 62.300 -0.044 0.000 1.049 346 V CB -0.605 31.182 31.823 -0.060 0.000 0.662 346 V HN 0.501 nan 8.190 nan 0.000 0.455 347 R N -0.649 119.844 120.500 -0.011 0.000 2.189 347 R HA -0.101 4.239 4.340 0.000 0.000 0.223 347 R C 2.440 178.748 176.300 0.014 0.000 1.092 347 R CA 1.208 57.312 56.100 0.008 0.000 0.989 347 R CB -0.340 29.968 30.300 0.012 0.000 0.876 347 R HN 0.487 nan 8.270 nan 0.000 0.457 348 R N 0.998 121.501 120.500 0.005 0.000 2.092 348 R HA -0.101 4.239 4.340 0.000 0.000 0.231 348 R C 1.321 177.628 176.300 0.010 0.000 1.119 348 R CA 1.242 57.348 56.100 0.010 0.000 0.970 348 R CB 0.216 30.516 30.300 -0.000 0.000 0.864 348 R HN -0.031 nan 8.270 nan 0.000 0.440 349 K N 0.017 120.414 120.400 -0.005 0.000 2.067 349 K HA 0.112 4.432 4.320 0.000 0.000 0.203 349 K C 0.989 177.587 176.600 -0.002 0.000 1.048 349 K CA 0.850 57.129 56.287 -0.012 0.000 0.954 349 K CB 0.043 32.521 32.500 -0.037 0.000 0.737 349 K HN 0.181 nan 8.250 nan 0.000 0.444 350 L N -0.219 121.003 121.223 -0.001 0.000 2.257 350 L HA 0.395 4.735 4.340 0.000 0.000 0.257 350 L C -0.820 176.104 176.870 0.090 0.000 1.033 350 L CA -1.122 53.742 54.840 0.039 0.000 0.835 350 L CB 1.843 43.889 42.059 -0.021 0.000 1.398 350 L HN -0.070 nan 8.230 nan 0.000 0.429 351 N N -0.039 118.760 118.700 0.165 0.000 2.287 351 N HA 0.643 5.383 4.740 0.000 0.000 0.289 351 N C -1.403 174.253 175.510 0.244 0.000 1.066 351 N CA -0.294 52.854 53.050 0.163 0.000 0.841 351 N CB 2.200 40.751 38.487 0.107 0.000 1.599 351 N HN 0.723 nan 8.380 nan 0.000 0.476 352 A N 2.498 125.424 122.820 0.177 0.000 2.290 352 A HA 0.380 4.700 4.320 0.000 0.000 0.310 352 A C -0.324 177.307 177.584 0.079 0.000 1.202 352 A CA -0.631 51.457 52.037 0.086 0.000 0.837 352 A CB 0.308 19.224 19.000 -0.140 0.000 1.139 352 A HN 0.708 nan 8.150 nan 0.000 0.509 353 N N 2.340 121.110 118.700 0.116 0.000 2.439 353 N HA 0.064 4.804 4.740 0.000 0.000 0.243 353 N C 1.039 176.630 175.510 0.135 0.000 1.088 353 N CA -0.101 52.995 53.050 0.076 0.000 0.940 353 N CB 0.299 38.791 38.487 0.010 0.000 1.180 353 N HN 0.694 nan 8.380 nan 0.000 0.505 354 R N 2.523 123.078 120.500 0.092 0.000 2.140 354 R HA -0.223 4.117 4.340 0.000 0.000 0.250 354 R C 1.783 178.146 176.300 0.106 0.000 1.150 354 R CA 2.211 58.370 56.100 0.098 0.000 0.966 354 R CB -0.249 30.074 30.300 0.038 0.000 0.869 354 R HN 0.649 nan 8.270 nan 0.000 0.445 355 A N 1.005 123.851 122.820 0.043 0.000 1.978 355 A HA -0.156 4.164 4.320 0.000 0.000 0.220 355 A C 1.623 179.179 177.584 -0.046 0.000 1.170 355 A CA 1.341 53.378 52.037 0.001 0.000 0.636 355 A CB -0.163 18.827 19.000 -0.017 0.000 0.810 355 A HN 0.188 nan 8.150 nan 0.000 0.448 356 E N -1.357 118.778 120.200 -0.108 0.000 2.481 356 E HA 0.021 4.371 4.350 0.000 0.000 0.195 356 E C 0.712 177.006 176.600 -0.510 0.000 1.047 356 E CA 0.547 56.744 56.400 -0.338 0.000 0.867 356 E CB -0.166 29.225 29.700 -0.514 0.000 0.858 356 E HN 0.785 nan 8.360 nan 0.000 0.513 357 F N -0.040 119.834 119.950 -0.126 0.000 2.680 357 F HA 0.206 4.733 4.527 0.000 0.000 0.290 357 F C 1.230 176.988 175.800 -0.069 0.000 1.114 357 F CA -0.552 57.383 58.000 -0.110 0.000 1.333 357 F CB 0.227 39.147 39.000 -0.133 0.000 1.091 357 F HN -0.252 nan 8.300 nan 0.000 0.606 358 R N 2.498 123.069 120.500 0.118 0.000 2.549 358 R HA -0.123 4.217 4.340 0.000 0.000 0.336 358 R C -0.416 175.902 176.300 0.030 0.000 0.891 358 R CA 0.755 56.890 56.100 0.059 0.000 1.102 358 R CB -0.530 29.791 30.300 0.035 0.000 0.899 358 R HN 0.280 nan 8.270 nan 0.000 0.407 359 D N 2.419 122.838 120.400 0.031 0.000 2.772 359 D HA -0.183 4.457 4.640 0.000 0.000 0.233 359 D C -0.952 175.357 176.300 0.016 0.000 1.143 359 D CA 1.349 55.360 54.000 0.018 0.000 0.700 359 D CB -0.468 40.337 40.800 0.008 0.000 1.076 359 D HN 0.588 nan 8.370 nan 0.000 0.430 360 K N 0.093 120.510 120.400 0.028 0.000 2.371 360 K HA 0.387 4.707 4.320 0.000 0.000 0.251 360 K C -0.257 176.370 176.600 0.047 0.000 0.934 360 K CA -0.858 55.441 56.287 0.021 0.000 0.798 360 K CB 1.288 33.779 32.500 -0.015 0.000 1.204 360 K HN -0.175 nan 8.250 nan 0.000 0.427 361 N N 1.976 120.710 118.700 0.057 0.000 2.406 361 N HA 0.143 4.883 4.740 0.000 0.000 0.251 361 N C -0.650 174.936 175.510 0.127 0.000 1.069 361 N CA -0.350 52.767 53.050 0.112 0.000 0.947 361 N CB 1.104 39.682 38.487 0.150 0.000 1.111 361 N HN 0.371 nan 8.380 nan 0.000 0.497 362 V N 0.404 120.407 119.914 0.150 0.000 2.630 362 V HA 0.655 4.775 4.120 0.000 0.000 0.305 362 V C -0.316 175.923 176.094 0.241 0.000 1.046 362 V CA -1.072 61.308 62.300 0.134 0.000 0.934 362 V CB 1.733 33.627 31.823 0.119 0.000 1.003 362 V HN 0.377 nan 8.190 nan 0.000 0.451 363 L N 5.137 126.475 121.223 0.192 0.000 2.316 363 L HA 0.646 4.986 4.340 0.000 0.000 0.280 363 L C -0.686 176.296 176.870 0.186 0.000 1.006 363 L CA -0.191 54.797 54.840 0.247 0.000 0.836 363 L CB 0.896 43.075 42.059 0.199 0.000 1.221 363 L HN 0.761 nan 8.230 nan 0.000 0.418 364 L N 5.461 126.812 121.223 0.215 0.000 2.343 364 L HA 0.693 5.033 4.340 0.000 0.000 0.275 364 L C -0.647 176.303 176.870 0.132 0.000 1.056 364 L CA -1.039 53.917 54.840 0.194 0.000 0.804 364 L CB 1.780 43.984 42.059 0.242 0.000 1.203 364 L HN 0.306 nan 8.230 nan 0.000 0.440 365 V N 0.979 120.956 119.914 0.105 0.000 2.483 365 V HA 0.397 4.517 4.120 0.000 0.000 0.297 365 V C -0.843 175.275 176.094 0.039 0.000 1.027 365 V CA -0.512 61.822 62.300 0.058 0.000 0.855 365 V CB 1.858 33.719 31.823 0.063 0.000 0.995 365 V HN 0.655 nan 8.190 nan 0.000 0.424 366 D N 1.785 122.184 120.400 -0.003 0.000 2.419 366 D HA 0.339 4.979 4.640 0.000 0.000 0.234 366 D C 0.623 176.906 176.300 -0.030 0.000 1.014 366 D CA -0.445 53.542 54.000 -0.022 0.000 0.919 366 D CB 2.434 43.206 40.800 -0.046 0.000 1.366 366 D HN 0.698 nan 8.370 nan 0.000 0.490 367 D N -0.259 120.119 120.400 -0.036 0.000 2.178 367 D HA -0.017 4.623 4.640 0.000 0.000 0.202 367 D C 0.214 176.493 176.300 -0.035 0.000 0.974 367 D CA 0.643 54.624 54.000 -0.033 0.000 0.841 367 D CB 0.120 40.900 40.800 -0.033 0.000 0.953 367 D HN 0.245 nan 8.370 nan 0.000 0.478 368 S N -1.449 114.224 115.700 -0.044 0.000 2.643 368 S HA 0.506 4.976 4.470 0.000 0.000 0.266 368 S C -1.513 173.118 174.600 0.052 0.000 1.130 368 S CA -1.202 57.026 58.200 0.047 0.000 0.817 368 S CB 0.821 64.059 63.200 0.063 0.000 1.107 368 S HN 0.113 nan 8.310 nan 0.000 0.471 369 I N 1.500 122.166 120.570 0.160 0.000 2.478 369 I HA 0.457 4.627 4.170 0.000 0.000 0.287 369 I C -0.026 176.193 176.117 0.169 0.000 1.042 369 I CA -0.678 60.712 61.300 0.149 0.000 1.067 369 I CB 1.995 40.125 38.000 0.216 0.000 1.233 369 I HN 0.590 nan 8.210 nan 0.000 0.431 370 V N 5.291 125.266 119.914 0.101 0.000 3.149 370 V HA 0.168 4.289 4.120 0.000 0.000 0.217 370 V C 1.898 178.027 176.094 0.057 0.000 1.152 370 V CA 0.429 62.778 62.300 0.082 0.000 1.286 370 V CB -0.230 31.629 31.823 0.060 0.000 1.179 370 V HN 0.679 nan 8.190 nan 0.000 0.509 371 R N -0.001 120.521 120.500 0.038 0.000 2.127 371 R HA 0.197 4.537 4.340 0.000 0.000 0.217 371 R C 1.696 178.017 176.300 0.034 0.000 1.074 371 R CA 1.000 57.115 56.100 0.026 0.000 0.991 371 R CB -0.035 30.273 30.300 0.013 0.000 0.895 371 R HN 0.760 nan 8.270 nan 0.000 0.450 372 G N -0.332 108.491 108.800 0.038 0.000 2.195 372 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 372 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 372 G C 0.928 175.838 174.900 0.016 0.000 0.984 372 G CA 0.686 45.810 45.100 0.040 0.000 0.633 372 G HN 0.339 nan 8.290 nan 0.000 0.525 373 T N 1.012 115.570 114.554 0.007 0.000 2.643 373 T HA -0.089 4.262 4.350 0.000 0.000 0.264 373 T C 2.465 177.154 174.700 -0.018 0.000 1.045 373 T CA 2.323 64.421 62.100 -0.005 0.000 1.155 373 T CB -0.633 68.232 68.868 -0.006 0.000 0.863 373 T HN 0.420 nan 8.240 nan 0.000 0.420 374 T N 2.108 116.647 114.554 -0.026 0.000 2.881 374 T HA -0.075 4.275 4.350 0.000 0.000 0.270 374 T C 2.376 177.038 174.700 -0.064 0.000 1.068 374 T CA 1.193 63.264 62.100 -0.049 0.000 1.131 374 T CB -0.374 68.461 68.868 -0.055 0.000 0.871 374 T HN 0.307 nan 8.240 nan 0.000 0.479 375 S N 1.124 116.797 115.700 -0.044 0.000 2.368 375 S HA -0.113 4.357 4.470 0.000 0.000 0.224 375 S C 2.048 176.626 174.600 -0.037 0.000 1.029 375 S CA 1.053 59.226 58.200 -0.044 0.000 0.988 375 S CB -0.251 62.940 63.200 -0.015 0.000 0.838 375 S HN 0.654 nan 8.310 nan 0.000 0.462 376 E N 1.147 121.333 120.200 -0.023 0.000 2.110 376 E HA -0.199 4.151 4.350 0.000 0.000 0.193 376 E C 2.065 178.646 176.600 -0.032 0.000 0.988 376 E CA 0.971 57.360 56.400 -0.019 0.000 0.804 376 E CB -0.071 29.623 29.700 -0.010 0.000 0.745 376 E HN 0.564 nan 8.360 nan 0.000 0.458 377 Q N 0.095 119.869 119.800 -0.043 0.000 2.079 377 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 377 Q C 2.321 178.277 176.000 -0.074 0.000 0.974 377 Q CA 1.345 57.117 55.803 -0.053 0.000 0.840 377 Q CB -0.017 28.688 28.738 -0.054 0.000 0.898 377 Q HN 0.403 nan 8.270 nan 0.000 0.430 378 I N 0.518 121.021 120.570 -0.112 0.000 2.252 378 I HA -0.273 3.897 4.170 0.000 0.000 0.245 378 I C 2.148 178.239 176.117 -0.045 0.000 1.102 378 I CA 1.025 62.217 61.300 -0.180 0.000 1.385 378 I CB -0.201 37.615 38.000 -0.306 0.000 1.064 378 I HN 0.213 nan 8.210 nan 0.000 0.414 379 I N 0.540 121.096 120.570 -0.023 0.000 2.163 379 I HA -0.318 3.852 4.170 0.000 0.000 0.243 379 I C 2.562 178.672 176.117 -0.012 0.000 1.085 379 I CA 1.581 62.886 61.300 0.009 0.000 1.347 379 I CB -0.382 37.614 38.000 -0.007 0.000 1.044 379 I HN 0.289 nan 8.210 nan 0.000 0.408 380 E N 0.707 120.890 120.200 -0.029 0.000 2.077 380 E HA -0.274 4.076 4.350 0.000 0.000 0.193 380 E C 2.329 178.897 176.600 -0.053 0.000 0.989 380 E CA 1.256 57.633 56.400 -0.038 0.000 0.800 380 E CB -0.036 29.642 29.700 -0.035 0.000 0.746 380 E HN 0.350 nan 8.360 nan 0.000 0.452 381 M N -0.104 119.469 119.600 -0.045 0.000 2.108 381 M HA -0.195 4.285 4.480 0.000 0.000 0.261 381 M C 2.157 178.344 176.300 -0.189 0.000 1.066 381 M CA 1.717 56.984 55.300 -0.056 0.000 1.107 381 M CB -0.032 32.586 32.600 0.031 0.000 1.356 381 M HN 0.208 nan 8.290 nan 0.000 0.406 382 A N 0.464 123.171 122.820 -0.190 0.000 1.873 382 A HA -0.162 4.158 4.320 0.000 0.000 0.215 382 A C 2.037 179.472 177.584 -0.249 0.000 1.186 382 A CA 1.573 53.334 52.037 -0.461 0.000 0.616 382 A CB -0.615 18.344 19.000 -0.068 0.000 0.823 382 A HN 0.543 nan 8.150 nan 0.000 0.442 383 R N -0.619 119.815 120.500 -0.111 0.000 2.096 383 R HA -0.137 4.204 4.340 0.000 0.000 0.235 383 R C 2.203 178.456 176.300 -0.079 0.000 1.127 383 R CA 1.436 57.495 56.100 -0.069 0.000 0.968 383 R CB -0.286 29.983 30.300 -0.052 0.000 0.861 383 R HN 0.744 nan 8.270 nan 0.000 0.440 384 E N 0.696 120.836 120.200 -0.100 0.000 2.106 384 E HA -0.112 4.238 4.350 0.000 0.000 0.192 384 E C 1.321 177.861 176.600 -0.098 0.000 0.984 384 E CA 0.932 57.282 56.400 -0.084 0.000 0.806 384 E CB 0.058 29.710 29.700 -0.079 0.000 0.750 384 E HN 0.348 nan 8.360 nan 0.000 0.458 385 A N -0.268 122.444 122.820 -0.180 0.000 2.261 385 A HA 0.244 4.565 4.320 0.000 0.000 0.208 385 A C 1.417 178.979 177.584 -0.035 0.000 1.223 385 A CA 0.862 52.801 52.037 -0.163 0.000 0.833 385 A CB -0.386 18.367 19.000 -0.412 0.000 0.830 385 A HN 0.420 nan 8.150 nan 0.000 0.483 386 G N -2.285 106.498 108.800 -0.028 0.000 2.159 386 G HA2 0.122 4.082 3.960 0.000 0.000 0.227 386 G HA3 0.122 4.082 3.960 0.000 0.000 0.227 386 G C 0.421 175.351 174.900 0.050 0.000 0.986 386 G CA 0.128 45.239 45.100 0.020 0.000 0.651 386 G HN 1.553 nan 8.290 nan 0.000 0.523 387 A N -0.164 122.695 122.820 0.066 0.000 2.386 387 A HA 0.711 5.032 4.320 0.000 0.000 0.248 387 A C 1.244 178.845 177.584 0.028 0.000 1.082 387 A CA 1.087 53.178 52.037 0.091 0.000 0.789 387 A CB 0.464 19.556 19.000 0.153 0.000 1.025 387 A HN 0.345 nan 8.150 nan 0.000 0.490 388 K N 0.561 120.974 120.400 0.022 0.000 2.102 388 K HA 0.103 4.423 4.320 0.000 0.000 0.208 388 K C -0.044 176.529 176.600 -0.046 0.000 1.027 388 K CA 0.535 56.817 56.287 -0.008 0.000 0.958 388 K CB -0.104 32.397 32.500 0.002 0.000 0.819 388 K HN 0.493 nan 8.250 nan 0.000 0.453 389 K N 1.742 122.111 120.400 -0.051 0.000 2.164 389 K HA 0.381 4.701 4.320 0.000 0.000 0.258 389 K C -0.787 175.684 176.600 -0.216 0.000 0.951 389 K CA -0.548 55.620 56.287 -0.198 0.000 0.844 389 K CB 2.332 34.734 32.500 -0.163 0.000 1.099 389 K HN -0.133 nan 8.250 nan 0.000 0.435 390 V N 4.133 123.817 119.914 -0.384 0.000 2.419 390 V HA 0.300 4.420 4.120 0.000 0.000 0.287 390 V C -1.191 174.697 176.094 -0.344 0.000 1.017 390 V CA -0.930 61.252 62.300 -0.198 0.000 0.844 390 V CB 0.454 32.239 31.823 -0.063 0.000 1.011 390 V HN 0.561 nan 8.190 nan 0.000 0.429 391 Y N 4.433 124.762 120.300 0.049 0.000 2.419 391 Y HA 0.760 5.310 4.550 0.000 0.000 0.328 391 Y C -0.134 175.869 175.900 0.171 0.000 1.162 391 Y CA -0.979 57.172 58.100 0.085 0.000 1.174 391 Y CB 1.840 40.336 38.460 0.060 0.000 1.228 391 Y HN 0.519 nan 8.280 nan 0.000 0.473 392 L N 2.349 123.783 121.223 0.353 0.000 2.385 392 L HA 0.893 5.233 4.340 0.000 0.000 0.273 392 L C -1.038 175.895 176.870 0.104 0.000 0.990 392 L CA -0.703 54.245 54.840 0.181 0.000 0.821 392 L CB 1.402 43.497 42.059 0.060 0.000 1.279 392 L HN 0.683 nan 8.230 nan 0.000 0.412 393 A N 2.902 125.727 122.820 0.008 0.000 2.355 393 A HA 0.816 5.136 4.320 0.000 0.000 0.317 393 A C -0.780 176.706 177.584 -0.164 0.000 1.094 393 A CA -0.201 51.755 52.037 -0.136 0.000 0.764 393 A CB 1.281 20.217 19.000 -0.107 0.000 1.230 393 A HN 0.823 nan 8.150 nan 0.000 0.448 394 S N 1.473 117.014 115.700 -0.265 0.000 2.478 394 S HA 0.579 5.049 4.470 0.000 0.000 0.312 394 S C 0.783 175.331 174.600 -0.088 0.000 1.094 394 S CA -0.017 58.077 58.200 -0.177 0.000 1.081 394 S CB 1.586 64.639 63.200 -0.245 0.000 1.007 394 S HN 1.651 nan 8.310 nan 0.000 0.475 395 A N 2.645 125.436 122.820 -0.049 0.000 2.070 395 A HA 0.404 4.724 4.320 0.000 0.000 0.220 395 A C 1.237 178.800 177.584 -0.035 0.000 1.159 395 A CA 1.122 53.133 52.037 -0.043 0.000 0.656 395 A CB -0.794 18.189 19.000 -0.028 0.000 0.800 395 A HN 1.384 nan 8.150 nan 0.000 0.453 396 A N -0.397 122.437 122.820 0.023 0.000 2.312 396 A HA 0.678 4.998 4.320 0.000 0.000 0.328 396 A C -2.597 175.058 177.584 0.118 0.000 1.158 396 A CA -1.924 50.137 52.037 0.040 0.000 0.821 396 A CB 0.595 19.721 19.000 0.209 0.000 1.170 396 A HN 0.148 nan 8.150 nan 0.000 0.490 397 P HA 0.187 nan 4.420 nan 0.000 0.280 397 P C -0.612 176.825 177.300 0.229 0.000 1.278 397 P CA -0.254 62.840 63.100 -0.011 0.000 0.787 397 P CB 0.275 31.772 31.700 -0.338 0.000 1.163 398 E N -0.163 120.007 120.200 -0.051 0.000 2.415 398 E HA 0.071 4.421 4.350 0.000 0.000 0.263 398 E C -0.293 176.440 176.600 0.222 0.000 0.995 398 E CA 0.563 56.838 56.400 -0.209 0.000 0.915 398 E CB -0.454 28.926 29.700 -0.534 0.000 0.951 398 E HN 0.244 nan 8.360 nan 0.000 0.449 399 I N 4.289 124.991 120.570 0.220 0.000 2.287 399 I HA 0.160 4.330 4.170 0.000 0.000 0.290 399 I C 1.068 177.200 176.117 0.025 0.000 1.069 399 I CA -0.042 61.368 61.300 0.184 0.000 1.237 399 I CB 0.467 38.582 38.000 0.192 0.000 1.418 399 I HN 0.446 nan 8.210 nan 0.000 0.481 400 R N 4.174 124.654 120.500 -0.033 0.000 2.446 400 R HA 0.305 4.645 4.340 0.000 0.000 0.254 400 R C -0.601 175.369 176.300 -0.550 0.000 0.918 400 R CA 0.161 56.090 56.100 -0.285 0.000 1.069 400 R CB 0.631 30.649 30.300 -0.469 0.000 1.194 400 R HN 0.329 nan 8.270 nan 0.000 0.534 401 F N 1.233 121.176 119.950 -0.012 0.000 2.588 401 F HA 0.445 4.972 4.527 0.000 0.000 0.314 401 F C -2.172 173.579 175.800 -0.083 0.000 1.069 401 F CA -2.997 54.993 58.000 -0.016 0.000 0.931 401 F CB 1.527 40.535 39.000 0.014 0.000 1.260 401 F HN -0.248 nan 8.300 nan 0.000 0.465 402 P HA 0.043 nan 4.420 nan 0.000 0.274 402 P C -1.153 176.160 177.300 0.021 0.000 1.231 402 P CA -0.304 62.803 63.100 0.012 0.000 0.790 402 P CB 0.964 32.652 31.700 -0.019 0.000 0.951 403 N N 1.768 120.400 118.700 -0.114 0.000 2.419 403 N HA 0.183 4.923 4.740 0.000 0.000 0.277 403 N C 0.228 175.646 175.510 -0.154 0.000 1.006 403 N CA -0.411 52.539 53.050 -0.166 0.000 0.923 403 N CB 1.179 39.490 38.487 -0.294 0.000 1.140 403 N HN 0.174 nan 8.380 nan 0.000 0.488 404 V N 2.104 121.873 119.914 -0.241 0.000 3.085 404 V HA 0.365 4.485 4.120 0.000 0.000 0.345 404 V C -0.500 175.492 176.094 -0.169 0.000 1.397 404 V CA -0.143 62.048 62.300 -0.181 0.000 1.165 404 V CB -0.942 30.833 31.823 -0.080 0.000 1.153 404 V HN 0.491 nan 8.190 nan 0.000 0.495 405 Y N 1.342 121.683 120.300 0.068 0.000 2.531 405 Y HA 0.727 5.277 4.550 0.000 0.000 0.249 405 Y C 1.789 177.681 175.900 -0.014 0.000 1.168 405 Y CA -0.723 57.408 58.100 0.051 0.000 1.226 405 Y CB 0.923 39.405 38.460 0.036 0.000 1.177 405 Y HN 0.439 nan 8.280 nan 0.000 0.527 406 G N -0.498 108.335 108.800 0.054 0.000 2.367 406 G HA2 -0.150 3.810 3.960 0.000 0.000 0.181 406 G HA3 -0.150 3.810 3.960 0.000 0.000 0.181 406 G C -0.167 174.603 174.900 -0.216 0.000 1.000 406 G CA -0.522 44.545 45.100 -0.056 0.000 0.693 406 G HN 0.029 nan 8.290 nan 0.000 0.480 407 I N 2.119 122.528 120.570 -0.269 0.000 2.331 407 I HA 0.331 4.501 4.170 0.000 0.000 0.292 407 I C -0.324 175.596 176.117 -0.328 0.000 0.998 407 I CA -0.597 60.437 61.300 -0.443 0.000 1.267 407 I CB 1.340 39.041 38.000 -0.497 0.000 1.386 407 I HN 0.176 nan 8.210 nan 0.000 0.476 408 D N 7.699 127.892 120.400 -0.345 0.000 2.325 408 D HA 0.345 4.985 4.640 0.000 0.000 0.251 408 D C -0.589 175.642 176.300 -0.116 0.000 1.196 408 D CA 0.034 53.938 54.000 -0.160 0.000 0.866 408 D CB 0.631 41.426 40.800 -0.008 0.000 1.101 408 D HN 0.180 nan 8.370 nan 0.000 0.476 409 M N 4.239 123.772 119.600 -0.112 0.000 2.501 409 M HA 0.378 4.858 4.480 0.000 0.000 0.293 409 M C -2.339 173.916 176.300 -0.076 0.000 1.192 409 M CA -1.974 53.264 55.300 -0.102 0.000 0.886 409 M CB 1.793 34.281 32.600 -0.186 0.000 1.710 409 M HN 0.308 nan 8.290 nan 0.000 0.457 410 P HA 0.210 nan 4.420 nan 0.000 0.275 410 P C -0.265 176.980 177.300 -0.091 0.000 1.270 410 P CA -0.231 62.831 63.100 -0.062 0.000 0.791 410 P CB 0.143 31.816 31.700 -0.045 0.000 1.089 411 S N -1.243 114.396 115.700 -0.102 0.000 2.600 411 S HA 0.301 4.771 4.470 0.000 0.000 0.265 411 S C 1.537 176.025 174.600 -0.186 0.000 1.325 411 S CA -0.064 58.057 58.200 -0.131 0.000 1.002 411 S CB 0.157 63.282 63.200 -0.126 0.000 0.921 411 S HN 0.586 nan 8.310 nan 0.000 0.554 412 A N 1.478 124.141 122.820 -0.261 0.000 1.927 412 A HA -0.130 4.190 4.320 0.000 0.000 0.220 412 A C 2.381 179.539 177.584 -0.711 0.000 1.185 412 A CA 2.415 54.120 52.037 -0.554 0.000 0.639 412 A CB -2.129 16.470 19.000 -0.669 0.000 0.820 412 A HN 1.245 nan 8.150 nan 0.000 0.451 413 T N -2.521 111.781 114.554 -0.420 0.000 3.072 413 T HA 0.004 4.354 4.350 0.000 0.000 0.266 413 T C 1.303 175.947 174.700 -0.094 0.000 1.127 413 T CA 1.351 63.336 62.100 -0.192 0.000 1.107 413 T CB -0.185 68.630 68.868 -0.088 0.000 0.910 413 T HN 0.656 nan 8.240 nan 0.000 0.513 414 E N 0.474 120.607 120.200 -0.113 0.000 2.400 414 E HA 0.224 4.574 4.350 0.000 0.000 0.195 414 E C 0.025 176.602 176.600 -0.039 0.000 1.012 414 E CA -0.108 56.256 56.400 -0.060 0.000 0.875 414 E CB 0.066 29.730 29.700 -0.060 0.000 0.859 414 E HN 0.543 nan 8.360 nan 0.000 0.498 415 L N 2.032 123.221 121.223 -0.057 0.000 2.369 415 L HA 0.148 4.488 4.340 0.000 0.000 0.279 415 L C 1.452 178.339 176.870 0.029 0.000 1.108 415 L CA -0.120 54.710 54.840 -0.017 0.000 0.852 415 L CB 0.796 42.825 42.059 -0.051 0.000 1.169 415 L HN 0.113 nan 8.230 nan 0.000 0.452 416 I N 2.768 123.361 120.570 0.040 0.000 2.315 416 I HA -0.327 3.843 4.170 0.000 0.000 0.251 416 I C 2.371 178.513 176.117 0.043 0.000 1.125 416 I CA 1.688 63.018 61.300 0.051 0.000 1.392 416 I CB 0.320 38.360 38.000 0.067 0.000 1.065 416 I HN 0.872 nan 8.210 nan 0.000 0.424 417 A N -0.755 122.081 122.820 0.027 0.000 2.066 417 A HA -0.207 4.113 4.320 0.000 0.000 0.218 417 A C 1.133 178.668 177.584 -0.082 0.000 1.157 417 A CA 0.459 52.467 52.037 -0.049 0.000 0.670 417 A CB -0.851 18.082 19.000 -0.111 0.000 0.804 417 A HN 0.652 nan 8.150 nan 0.000 0.453 418 H N -0.220 118.760 119.070 -0.150 0.000 3.091 418 H HA 0.351 4.907 4.556 0.000 0.000 0.289 418 H C 1.348 176.597 175.328 -0.131 0.000 0.995 418 H CA 0.718 56.646 56.048 -0.201 0.000 1.461 418 H CB -0.110 29.530 29.762 -0.203 0.000 1.510 418 H HN 0.505 nan 8.280 nan 0.000 0.546 419 G N 4.475 112.925 108.800 -0.584 0.000 2.179 419 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 419 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 419 G C 0.038 174.831 174.900 -0.177 0.000 1.010 419 G CA 0.376 45.242 45.100 -0.389 0.000 0.736 419 G HN 0.756 nan 8.290 nan 0.000 0.513 420 R N -0.492 119.924 120.500 -0.140 0.000 2.725 420 R HA 0.490 4.830 4.340 0.000 0.000 0.277 420 R C -0.587 175.675 176.300 -0.064 0.000 0.987 420 R CA -1.067 54.990 56.100 -0.072 0.000 0.901 420 R CB 1.460 31.740 30.300 -0.034 0.000 1.207 420 R HN 0.149 nan 8.270 nan 0.000 0.463 421 E N 1.026 121.210 120.200 -0.027 0.000 2.349 421 E HA 0.065 4.416 4.350 0.000 0.000 0.262 421 E C 1.187 177.804 176.600 0.029 0.000 1.088 421 E CA -0.223 56.173 56.400 -0.008 0.000 0.899 421 E CB 1.383 31.091 29.700 0.014 0.000 1.044 421 E HN 0.281 nan 8.360 nan 0.000 0.420 422 V N 1.293 121.243 119.914 0.061 0.000 2.332 422 V HA -0.302 3.819 4.120 0.000 0.000 0.248 422 V C 1.903 178.111 176.094 0.189 0.000 1.055 422 V CA 2.416 64.826 62.300 0.184 0.000 1.038 422 V CB -0.528 31.448 31.823 0.256 0.000 0.651 422 V HN 0.723 nan 8.190 nan 0.000 0.450 423 D N -0.527 119.954 120.400 0.134 0.000 2.219 423 D HA -0.164 4.476 4.640 0.000 0.000 0.205 423 D C 2.156 178.508 176.300 0.088 0.000 0.970 423 D CA 1.123 55.191 54.000 0.114 0.000 0.851 423 D CB 0.037 40.891 40.800 0.090 0.000 0.943 423 D HN 0.567 nan 8.370 nan 0.000 0.488 424 E N -0.294 119.949 120.200 0.072 0.000 2.072 424 E HA -0.099 4.252 4.350 0.000 0.000 0.190 424 E C 2.259 178.900 176.600 0.068 0.000 0.982 424 E CA 0.622 57.054 56.400 0.053 0.000 0.803 424 E CB 0.047 29.767 29.700 0.032 0.000 0.755 424 E HN 0.429 nan 8.360 nan 0.000 0.453 425 I N 0.971 121.599 120.570 0.097 0.000 2.208 425 I HA -0.294 3.876 4.170 0.000 0.000 0.245 425 I C 2.760 178.949 176.117 0.119 0.000 1.097 425 I CA 1.027 62.402 61.300 0.125 0.000 1.363 425 I CB -0.381 37.746 38.000 0.211 0.000 1.051 425 I HN 0.071 nan 8.210 nan 0.000 0.413 426 R N 1.155 121.735 120.500 0.134 0.000 2.094 426 R HA -0.248 4.092 4.340 0.000 0.000 0.239 426 R C 2.323 178.660 176.300 0.061 0.000 1.137 426 R CA 2.042 58.206 56.100 0.107 0.000 0.943 426 R CB -0.280 30.096 30.300 0.126 0.000 0.850 426 R HN 0.456 nan 8.270 nan 0.000 0.433 427 Q N 0.051 119.883 119.800 0.053 0.000 2.061 427 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 427 Q C 2.289 178.304 176.000 0.025 0.000 0.984 427 Q CA 1.998 57.819 55.803 0.031 0.000 0.846 427 Q CB -0.176 28.578 28.738 0.028 0.000 0.902 427 Q HN 0.473 nan 8.270 nan 0.000 0.421 428 I N 0.979 121.569 120.570 0.034 0.000 2.179 428 I HA -0.261 3.909 4.170 0.000 0.000 0.242 428 I C 2.418 178.549 176.117 0.024 0.000 1.088 428 I CA 1.177 62.494 61.300 0.028 0.000 1.357 428 I CB -0.467 37.554 38.000 0.035 0.000 1.051 428 I HN 0.306 nan 8.210 nan 0.000 0.409 429 I N -1.262 119.327 120.570 0.033 0.000 3.251 429 I HA 0.234 4.404 4.170 0.000 0.000 0.277 429 I C 1.473 177.594 176.117 0.006 0.000 1.268 429 I CA 0.847 62.160 61.300 0.021 0.000 1.449 429 I CB -0.408 37.610 38.000 0.031 0.000 1.083 429 I HN 0.341 nan 8.210 nan 0.000 0.464 430 G N 1.542 110.344 108.800 0.004 0.000 2.136 430 G HA2 -0.205 3.755 3.960 0.000 0.000 0.242 430 G HA3 -0.205 3.755 3.960 0.000 0.000 0.242 430 G C 0.328 175.209 174.900 -0.033 0.000 0.989 430 G CA 0.089 45.180 45.100 -0.014 0.000 0.682 430 G HN 0.952 nan 8.290 nan 0.000 0.522 431 A N -0.434 122.372 122.820 -0.024 0.000 2.304 431 A HA 0.626 4.946 4.320 0.000 0.000 0.271 431 A C 1.107 178.624 177.584 -0.110 0.000 1.091 431 A CA 0.443 52.445 52.037 -0.058 0.000 0.812 431 A CB 0.462 19.463 19.000 0.001 0.000 1.056 431 A HN 0.198 nan 8.150 nan 0.000 0.489 432 D N 0.240 120.481 120.400 -0.264 0.000 2.323 432 D HA 0.165 4.805 4.640 0.000 0.000 0.209 432 D C 0.714 176.874 176.300 -0.233 0.000 0.973 432 D CA 1.452 55.249 54.000 -0.337 0.000 0.874 432 D CB 0.412 40.824 40.800 -0.647 0.000 0.930 432 D HN 0.688 nan 8.370 nan 0.000 0.521 433 G N 0.627 109.353 108.800 -0.124 0.000 2.732 433 G HA2 0.453 4.413 3.960 0.000 0.000 0.296 433 G HA3 0.453 4.413 3.960 0.000 0.000 0.296 433 G C -2.199 172.938 174.900 0.396 0.000 1.448 433 G CA -0.541 44.645 45.100 0.144 0.000 0.911 433 G HN 0.033 nan 8.290 nan 0.000 0.528 434 L N 1.642 123.196 121.223 0.552 0.000 2.436 434 L HA 0.899 5.239 4.340 0.000 0.000 0.268 434 L C -1.335 175.729 176.870 0.322 0.000 0.974 434 L CA -0.934 54.128 54.840 0.370 0.000 0.826 434 L CB 1.800 43.972 42.059 0.189 0.000 1.291 434 L HN 0.660 nan 8.230 nan 0.000 0.406 435 I N 3.763 124.288 120.570 -0.076 0.000 2.656 435 I HA 0.543 4.714 4.170 0.000 0.000 0.292 435 I C -1.541 174.356 176.117 -0.367 0.000 1.144 435 I CA -0.387 60.744 61.300 -0.282 0.000 1.038 435 I CB 1.660 39.121 38.000 -0.898 0.000 1.244 435 I HN 0.572 nan 8.210 nan 0.000 0.420 436 F N 4.134 124.015 119.950 -0.115 0.000 2.507 436 F HA 0.473 5.000 4.527 0.000 0.000 0.327 436 F C 0.250 175.977 175.800 -0.122 0.000 1.068 436 F CA -0.483 57.467 58.000 -0.083 0.000 0.965 436 F CB 1.421 40.401 39.000 -0.034 0.000 1.192 436 F HN 0.402 nan 8.300 nan 0.000 0.476 437 Q N 1.482 121.327 119.800 0.075 0.000 2.364 437 Q HA 0.104 4.444 4.340 0.000 0.000 0.267 437 Q C -1.166 174.815 176.000 -0.031 0.000 0.999 437 Q CA 0.076 55.860 55.803 -0.031 0.000 0.886 437 Q CB 0.448 29.142 28.738 -0.073 0.000 1.243 437 Q HN 0.375 nan 8.270 nan 0.000 0.415 438 D N 3.047 123.409 120.400 -0.064 0.000 2.302 438 D HA 0.019 4.659 4.640 0.000 0.000 0.248 438 D C 0.716 176.950 176.300 -0.111 0.000 1.094 438 D CA -0.267 53.694 54.000 -0.066 0.000 0.897 438 D CB 1.235 42.003 40.800 -0.054 0.000 1.200 438 D HN 0.605 nan 8.370 nan 0.000 0.429 439 L N 3.837 124.988 121.223 -0.119 0.000 2.042 439 L HA -0.206 4.134 4.340 0.000 0.000 0.210 439 L C 1.883 178.691 176.870 -0.104 0.000 1.076 439 L CA 1.695 56.439 54.840 -0.161 0.000 0.749 439 L CB -0.604 41.395 42.059 -0.100 0.000 0.893 439 L HN 0.507 nan 8.230 nan 0.000 0.432 440 N N -1.624 117.042 118.700 -0.057 0.000 2.289 440 N HA -0.216 4.524 4.740 0.000 0.000 0.184 440 N C 1.197 176.676 175.510 -0.052 0.000 1.016 440 N CA 1.558 54.589 53.050 -0.033 0.000 0.872 440 N CB -0.609 37.870 38.487 -0.014 0.000 0.973 440 N HN 0.376 nan 8.380 nan 0.000 0.433 441 D N 0.978 121.334 120.400 -0.074 0.000 2.123 441 D HA -0.072 4.568 4.640 0.000 0.000 0.200 441 D C 2.069 178.300 176.300 -0.115 0.000 0.976 441 D CA 0.373 54.323 54.000 -0.084 0.000 0.831 441 D CB -0.309 40.439 40.800 -0.086 0.000 0.974 441 D HN 0.213 nan 8.370 nan 0.000 0.469 442 L N 0.875 122.008 121.223 -0.150 0.000 2.042 442 L HA -0.107 4.233 4.340 0.000 0.000 0.210 442 L C 2.016 178.753 176.870 -0.222 0.000 1.076 442 L CA 1.439 56.160 54.840 -0.198 0.000 0.749 442 L CB -0.615 41.284 42.059 -0.268 0.000 0.893 442 L HN 0.010 nan 8.230 nan 0.000 0.432 443 I N -0.236 120.234 120.570 -0.167 0.000 2.226 443 I HA -0.273 3.897 4.170 0.000 0.000 0.245 443 I C 1.993 178.078 176.117 -0.054 0.000 1.100 443 I CA 1.438 62.667 61.300 -0.117 0.000 1.374 443 I CB -0.527 37.506 38.000 0.054 0.000 1.057 443 I HN 0.305 nan 8.210 nan 0.000 0.413 444 D N 0.989 121.361 120.400 -0.046 0.000 2.144 444 D HA -0.103 4.537 4.640 0.000 0.000 0.200 444 D C 2.257 178.514 176.300 -0.070 0.000 0.978 444 D CA 1.378 55.360 54.000 -0.030 0.000 0.833 444 D CB -0.151 40.629 40.800 -0.033 0.000 0.961 444 D HN 0.329 nan 8.370 nan 0.000 0.470 445 A N 0.655 123.404 122.820 -0.117 0.000 1.908 445 A HA -0.141 4.179 4.320 0.000 0.000 0.218 445 A C 2.485 179.960 177.584 -0.182 0.000 1.181 445 A CA 1.355 53.307 52.037 -0.142 0.000 0.627 445 A CB -0.577 18.330 19.000 -0.155 0.000 0.818 445 A HN 0.165 nan 8.150 nan 0.000 0.445 446 V N -0.696 119.057 119.914 -0.268 0.000 2.446 446 V HA -0.107 4.013 4.120 0.000 0.000 0.244 446 V C 2.522 178.528 176.094 -0.147 0.000 1.039 446 V CA 1.717 63.785 62.300 -0.387 0.000 1.045 446 V CB -0.756 30.558 31.823 -0.848 0.000 0.681 446 V HN 0.557 nan 8.190 nan 0.000 0.459 447 R N 0.370 120.892 120.500 0.037 0.000 2.127 447 R HA -0.161 4.179 4.340 0.000 0.000 0.238 447 R C 2.304 178.632 176.300 0.046 0.000 1.134 447 R CA 1.442 57.645 56.100 0.171 0.000 0.975 447 R CB -0.429 29.995 30.300 0.207 0.000 0.865 447 R HN 0.514 nan 8.270 nan 0.000 0.447 448 A N 0.965 123.781 122.820 -0.007 0.000 2.032 448 A HA -0.168 4.152 4.320 0.000 0.000 0.221 448 A C 1.633 179.207 177.584 -0.017 0.000 1.165 448 A CA 1.474 53.499 52.037 -0.020 0.000 0.645 448 A CB -0.232 18.741 19.000 -0.045 0.000 0.807 448 A HN 0.291 nan 8.150 nan 0.000 0.453 449 E N -0.816 119.368 120.200 -0.027 0.000 2.435 449 E HA -0.019 4.331 4.350 0.000 0.000 0.195 449 E C -0.074 176.544 176.600 0.031 0.000 1.029 449 E CA 0.412 56.807 56.400 -0.008 0.000 0.865 449 E CB -0.030 29.646 29.700 -0.040 0.000 0.833 449 E HN 0.593 nan 8.360 nan 0.000 0.510 450 N N -0.489 118.233 118.700 0.036 0.000 3.151 450 N HA 0.095 4.835 4.740 0.000 0.000 0.219 450 N C -2.638 172.892 175.510 0.032 0.000 1.434 450 N CA -1.026 52.051 53.050 0.046 0.000 0.767 450 N CB 0.978 39.507 38.487 0.070 0.000 1.564 450 N HN -0.298 nan 8.380 nan 0.000 0.612 451 P HA -0.020 nan 4.420 nan 0.000 0.223 451 P C 0.385 177.677 177.300 -0.013 0.000 1.144 451 P CA 0.849 63.953 63.100 0.007 0.000 0.783 451 P CB 0.403 32.107 31.700 0.006 0.000 0.771 452 D N -0.901 119.491 120.400 -0.013 0.000 2.178 452 D HA -0.081 4.559 4.640 0.000 0.000 0.201 452 D C 0.771 177.028 176.300 -0.072 0.000 0.980 452 D CA 0.871 54.854 54.000 -0.028 0.000 0.842 452 D CB -0.345 40.448 40.800 -0.011 0.000 0.948 452 D HN 0.128 nan 8.370 nan 0.000 0.472 453 I N 1.668 122.171 120.570 -0.111 0.000 2.452 453 I HA 0.032 4.202 4.170 0.000 0.000 0.287 453 I C 1.313 177.259 176.117 -0.285 0.000 1.079 453 I CA 0.390 61.534 61.300 -0.261 0.000 1.387 453 I CB 0.886 38.618 38.000 -0.447 0.000 1.404 453 I HN 0.005 nan 8.210 nan 0.000 0.522 454 Q N 4.169 123.822 119.800 -0.246 0.000 2.392 454 Q HA 0.129 4.469 4.340 0.000 0.000 0.219 454 Q C 0.388 176.284 176.000 -0.174 0.000 0.895 454 Q CA 0.214 55.920 55.803 -0.160 0.000 0.929 454 Q CB 1.079 29.763 28.738 -0.090 0.000 1.077 454 Q HN 0.646 nan 8.270 nan 0.000 0.532 455 Q N -0.008 119.627 119.800 -0.275 0.000 2.285 455 Q HA 0.401 4.741 4.340 0.000 0.000 0.269 455 Q C -1.612 174.216 176.000 -0.286 0.000 1.030 455 Q CA -0.375 55.322 55.803 -0.175 0.000 0.788 455 Q CB 1.346 30.039 28.738 -0.075 0.000 1.266 455 Q HN -0.078 nan 8.270 nan 0.000 0.438 456 F N 0.711 120.696 119.950 0.059 0.000 2.457 456 F HA 0.364 4.892 4.527 0.000 0.000 0.330 456 F C 0.611 176.468 175.800 0.095 0.000 1.069 456 F CA -0.700 57.358 58.000 0.096 0.000 1.009 456 F CB 1.108 40.188 39.000 0.133 0.000 1.276 456 F HN 0.415 nan 8.300 nan 0.000 0.492 457 E N 0.731 121.126 120.200 0.325 0.000 2.105 457 E HA 0.204 4.554 4.350 0.000 0.000 0.285 457 E C -0.604 176.147 176.600 0.253 0.000 1.055 457 E CA 0.034 56.562 56.400 0.215 0.000 0.843 457 E CB 0.678 30.483 29.700 0.174 0.000 1.067 457 E HN 0.739 nan 8.360 nan 0.000 0.398 458 C N 2.502 121.918 119.300 0.194 0.000 3.243 458 C HA 0.061 4.521 4.460 0.000 0.000 0.286 458 C C 2.233 177.242 174.990 0.030 0.000 1.373 458 C CA 0.149 59.311 59.018 0.241 0.000 1.749 458 C CB -1.344 26.575 27.740 0.297 0.000 2.313 458 C HN 0.752 nan 8.230 nan 0.000 0.644 459 S N 2.682 118.277 115.700 -0.176 0.000 2.389 459 S HA -0.254 4.216 4.470 0.000 0.000 0.231 459 S C 1.841 176.218 174.600 -0.372 0.000 1.052 459 S CA 2.238 60.119 58.200 -0.531 0.000 1.053 459 S CB -1.190 61.394 63.200 -1.028 0.000 0.886 459 S HN 0.851 nan 8.310 nan 0.000 0.456 460 V N -1.926 117.786 119.914 -0.337 0.000 2.594 460 V HA -0.008 4.112 4.120 0.000 0.000 0.253 460 V C 2.016 178.010 176.094 -0.167 0.000 1.069 460 V CA 1.486 63.591 62.300 -0.325 0.000 1.082 460 V CB -1.362 30.047 31.823 -0.690 0.000 0.680 460 V HN 0.409 nan 8.190 nan 0.000 0.469 461 F N 2.546 122.598 119.950 0.171 0.000 2.317 461 F HA 0.223 4.750 4.527 0.000 0.000 0.290 461 F C 2.052 177.988 175.800 0.226 0.000 1.075 461 F CA 0.974 59.090 58.000 0.194 0.000 1.380 461 F CB -0.656 38.429 39.000 0.142 0.000 1.093 461 F HN 0.498 nan 8.300 nan 0.000 0.524 462 N N -1.170 117.668 118.700 0.231 0.000 2.171 462 N HA 0.235 4.976 4.740 0.000 0.000 0.212 462 N C 1.380 176.637 175.510 -0.421 0.000 1.184 462 N CA 0.573 53.663 53.050 0.066 0.000 0.888 462 N CB 0.298 38.815 38.487 0.051 0.000 1.038 462 N HN 0.240 nan 8.380 nan 0.000 0.517 463 G N -0.285 107.915 108.800 -1.000 0.000 2.189 463 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 463 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 463 G C -0.330 174.090 174.900 -0.800 0.000 0.975 463 G CA 0.529 44.646 45.100 -1.639 0.000 0.644 463 G HN 0.315 nan 8.290 nan 0.000 0.537 464 V N 1.218 120.805 119.914 -0.544 0.000 2.389 464 V HA 0.450 4.570 4.120 0.000 0.000 0.264 464 V C -0.029 175.858 176.094 -0.344 0.000 1.049 464 V CA -0.455 61.672 62.300 -0.288 0.000 0.932 464 V CB 0.329 32.073 31.823 -0.131 0.000 1.011 464 V HN 0.249 nan 8.190 nan 0.000 0.475 465 Y N 3.842 124.136 120.300 -0.009 0.000 2.353 465 Y HA 0.286 4.836 4.550 0.000 0.000 0.340 465 Y C 1.176 177.153 175.900 0.128 0.000 0.972 465 Y CA -0.663 57.497 58.100 0.099 0.000 1.157 465 Y CB 1.601 40.090 38.460 0.047 0.000 1.157 465 Y HN 0.534 nan 8.280 nan 0.000 0.495 466 V N -0.496 119.570 119.914 0.254 0.000 2.469 466 V HA -0.244 3.876 4.120 0.000 0.000 0.251 466 V C 1.605 177.772 176.094 0.121 0.000 1.064 466 V CA 2.371 64.746 62.300 0.124 0.000 1.066 466 V CB -1.240 30.599 31.823 0.026 0.000 0.667 466 V HN 0.878 nan 8.190 nan 0.000 0.461 467 T N -2.476 112.201 114.554 0.204 0.000 3.072 467 T HA 0.012 4.362 4.350 0.000 0.000 0.266 467 T C 1.045 175.806 174.700 0.103 0.000 1.127 467 T CA 0.637 62.820 62.100 0.139 0.000 1.107 467 T CB -0.668 68.313 68.868 0.189 0.000 0.910 467 T HN 0.681 nan 8.240 nan 0.000 0.513 468 K N 1.586 122.064 120.400 0.131 0.000 3.012 468 K HA -0.162 4.158 4.320 0.000 0.000 0.259 468 K C -0.531 176.081 176.600 0.020 0.000 0.989 468 K CA 0.960 57.294 56.287 0.078 0.000 0.728 468 K CB -1.549 30.983 32.500 0.053 0.000 1.260 468 K HN 0.765 nan 8.250 nan 0.000 0.480 469 D N -1.280 119.108 120.400 -0.020 0.000 2.692 469 D HA 0.120 4.760 4.640 0.000 0.000 0.290 469 D C -0.338 175.843 176.300 -0.198 0.000 1.455 469 D CA -0.351 53.590 54.000 -0.099 0.000 0.796 469 D CB 0.323 41.053 40.800 -0.117 0.000 1.131 469 D HN -0.019 nan 8.370 nan 0.000 0.467 470 V N 2.215 122.014 119.914 -0.191 0.000 2.311 470 V HA 0.450 4.570 4.120 0.000 0.000 0.275 470 V C -0.448 175.564 176.094 -0.136 0.000 1.022 470 V CA -0.495 61.650 62.300 -0.258 0.000 0.830 470 V CB 0.976 32.361 31.823 -0.730 0.000 1.012 470 V HN 0.285 nan 8.190 nan 0.000 0.452 471 D N 3.315 123.706 120.400 -0.016 0.000 2.687 471 D HA 0.322 4.962 4.640 0.000 0.000 0.264 471 D C 0.630 176.952 176.300 0.035 0.000 1.091 471 D CA -0.868 53.136 54.000 0.006 0.000 1.123 471 D CB 1.214 42.019 40.800 0.008 0.000 1.407 471 D HN 0.046 nan 8.370 nan 0.000 0.591 472 Q N -0.397 119.419 119.800 0.026 0.000 2.167 472 Q HA 0.153 4.493 4.340 0.000 0.000 0.202 472 Q C 2.021 178.032 176.000 0.018 0.000 0.970 472 Q CA 2.034 57.847 55.803 0.017 0.000 0.855 472 Q CB -0.720 28.029 28.738 0.017 0.000 0.911 472 Q HN 0.726 nan 8.270 nan 0.000 0.438 473 G N -0.866 107.953 108.800 0.031 0.000 2.422 473 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 473 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 473 G C 1.238 176.179 174.900 0.068 0.000 1.146 473 G CA 0.891 46.008 45.100 0.028 0.000 0.769 473 G HN 0.434 nan 8.290 nan 0.000 0.547 474 Y N 1.023 121.305 120.300 -0.030 0.000 2.184 474 Y HA 0.126 4.676 4.550 0.000 0.000 0.290 474 Y C 2.559 178.490 175.900 0.053 0.000 1.129 474 Y CA 0.835 58.940 58.100 0.009 0.000 1.144 474 Y CB -0.343 38.087 38.460 -0.049 0.000 0.995 474 Y HN 0.089 nan 8.280 nan 0.000 0.513 475 L N -0.081 121.044 121.223 -0.164 0.000 2.012 475 L HA -0.265 4.075 4.340 0.000 0.000 0.210 475 L C 2.122 178.880 176.870 -0.186 0.000 1.073 475 L CA 1.782 56.481 54.840 -0.234 0.000 0.748 475 L CB -0.679 41.312 42.059 -0.113 0.000 0.891 475 L HN 0.185 nan 8.230 nan 0.000 0.431 476 D N -0.305 120.041 120.400 -0.089 0.000 2.123 476 D HA -0.233 4.407 4.640 0.000 0.000 0.196 476 D C 1.875 178.142 176.300 -0.053 0.000 0.992 476 D CA 1.210 55.173 54.000 -0.061 0.000 0.833 476 D CB -0.302 40.486 40.800 -0.021 0.000 0.954 476 D HN 0.239 nan 8.370 nan 0.000 0.455 477 F N 1.384 121.220 119.950 -0.190 0.000 2.134 477 F HA -0.119 4.408 4.527 0.000 0.000 0.299 477 F C 2.051 177.726 175.800 -0.208 0.000 1.097 477 F CA 1.059 58.948 58.000 -0.185 0.000 1.264 477 F CB -0.350 38.540 39.000 -0.183 0.000 1.001 477 F HN -0.111 nan 8.300 nan 0.000 0.479 478 L N -0.040 120.935 121.223 -0.414 0.000 2.083 478 L HA -0.217 4.123 4.340 0.000 0.000 0.209 478 L C 2.005 178.663 176.870 -0.353 0.000 1.083 478 L CA 1.557 56.108 54.840 -0.481 0.000 0.752 478 L CB -0.821 40.974 42.059 -0.440 0.000 0.899 478 L HN 0.070 nan 8.230 nan 0.000 0.433 479 D N -0.860 119.385 120.400 -0.259 0.000 2.144 479 D HA -0.148 4.492 4.640 0.000 0.000 0.200 479 D C 2.171 178.362 176.300 -0.183 0.000 0.978 479 D CA 1.256 55.146 54.000 -0.183 0.000 0.833 479 D CB -0.060 40.660 40.800 -0.132 0.000 0.961 479 D HN 0.137 nan 8.370 nan 0.000 0.470 480 T N 0.479 114.903 114.554 -0.216 0.000 2.674 480 T HA -0.082 4.268 4.350 0.000 0.000 0.265 480 T C 2.064 176.620 174.700 -0.240 0.000 1.039 480 T CA 0.594 62.577 62.100 -0.194 0.000 1.150 480 T CB -0.308 68.455 68.868 -0.176 0.000 0.864 480 T HN 0.116 nan 8.240 nan 0.000 0.427 481 L N 0.492 121.481 121.223 -0.390 0.000 2.043 481 L HA -0.158 4.183 4.340 0.000 0.000 0.212 481 L C 2.852 179.607 176.870 -0.192 0.000 1.075 481 L CA 1.592 56.233 54.840 -0.331 0.000 0.752 481 L CB -0.539 41.257 42.059 -0.439 0.000 0.891 481 L HN 0.212 nan 8.230 nan 0.000 0.432 482 R N 0.438 120.831 120.500 -0.178 0.000 2.081 482 R HA -0.202 4.138 4.340 0.000 0.000 0.235 482 R C 2.184 178.432 176.300 -0.087 0.000 1.131 482 R CA 1.865 57.897 56.100 -0.114 0.000 0.960 482 R CB -0.299 29.935 30.300 -0.110 0.000 0.856 482 R HN 0.460 nan 8.270 nan 0.000 0.436 483 N N 0.009 118.652 118.700 -0.094 0.000 2.120 483 N HA -0.171 4.569 4.740 0.000 0.000 0.188 483 N C 0.673 176.148 175.510 -0.059 0.000 1.024 483 N CA 1.626 54.635 53.050 -0.069 0.000 0.852 483 N CB -0.075 38.371 38.487 -0.068 0.000 1.003 483 N HN 0.204 nan 8.380 nan 0.000 0.424 484 D N 0.892 121.251 120.400 -0.069 0.000 2.178 484 D HA -0.115 4.525 4.640 0.000 0.000 0.202 484 D C 1.321 177.596 176.300 -0.042 0.000 0.974 484 D CA 0.835 54.804 54.000 -0.052 0.000 0.841 484 D CB -0.443 40.323 40.800 -0.057 0.000 0.953 484 D HN 0.319 nan 8.370 nan 0.000 0.478 485 D N 0.525 120.896 120.400 -0.049 0.000 2.097 485 D HA -0.090 4.550 4.640 0.000 0.000 0.195 485 D C 2.061 178.346 176.300 -0.026 0.000 0.989 485 D CA 1.320 55.300 54.000 -0.033 0.000 0.827 485 D CB -0.282 40.497 40.800 -0.036 0.000 0.966 485 D HN 0.135 nan 8.370 nan 0.000 0.456 486 A N 1.270 124.071 122.820 -0.032 0.000 1.877 486 A HA -0.224 4.096 4.320 0.000 0.000 0.216 486 A C 2.070 179.640 177.584 -0.022 0.000 1.186 486 A CA 1.572 53.593 52.037 -0.027 0.000 0.620 486 A CB -0.426 18.555 19.000 -0.031 0.000 0.822 486 A HN 0.146 nan 8.150 nan 0.000 0.443 487 K N -0.395 119.991 120.400 -0.024 0.000 2.063 487 K HA -0.138 4.182 4.320 0.000 0.000 0.208 487 K C 2.293 178.885 176.600 -0.014 0.000 1.048 487 K CA 1.257 57.533 56.287 -0.018 0.000 0.928 487 K CB -0.362 32.127 32.500 -0.019 0.000 0.713 487 K HN 0.460 nan 8.250 nan 0.000 0.442 488 A N 0.914 123.726 122.820 -0.013 0.000 1.933 488 A HA -0.106 4.214 4.320 0.000 0.000 0.218 488 A C 2.337 179.917 177.584 -0.007 0.000 1.175 488 A CA 1.331 53.363 52.037 -0.008 0.000 0.628 488 A CB -0.450 18.546 19.000 -0.006 0.000 0.814 488 A HN 0.083 nan 8.150 nan 0.000 0.444 489 V N -0.323 119.584 119.914 -0.011 0.000 2.488 489 V HA -0.208 3.912 4.120 0.000 0.000 0.246 489 V C 2.685 178.772 176.094 -0.012 0.000 1.046 489 V CA 2.145 64.438 62.300 -0.012 0.000 1.053 489 V CB -0.556 31.257 31.823 -0.016 0.000 0.679 489 V HN 0.700 nan 8.190 nan 0.000 0.458 490 Q N 0.981 120.773 119.800 -0.013 0.000 2.050 490 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 490 Q C 2.313 178.309 176.000 -0.007 0.000 0.980 490 Q CA 2.054 57.850 55.803 -0.011 0.000 0.840 490 Q CB -0.478 28.253 28.738 -0.012 0.000 0.898 490 Q HN 0.533 nan 8.270 nan 0.000 0.424 491 R N -0.260 120.236 120.500 -0.006 0.000 2.083 491 R HA -0.215 4.125 4.340 0.000 0.000 0.237 491 R C 2.358 178.657 176.300 -0.001 0.000 1.137 491 R CA 1.935 58.033 56.100 -0.003 0.000 0.951 491 R CB -0.327 29.972 30.300 -0.002 0.000 0.851 491 R HN 0.515 nan 8.270 nan 0.000 0.434 492 Q N 0.094 119.893 119.800 -0.002 0.000 2.181 492 Q HA -0.194 4.147 4.340 0.000 0.000 0.205 492 Q C 1.265 177.265 176.000 -0.000 0.000 0.980 492 Q CA 2.195 57.998 55.803 -0.000 0.000 0.862 492 Q CB -0.004 28.732 28.738 -0.002 0.000 0.905 492 Q HN 0.565 nan 8.270 nan 0.000 0.429 493 N N -0.443 118.255 118.700 -0.003 0.000 2.207 493 N HA -0.103 4.637 4.740 0.000 0.000 0.182 493 N C 1.371 176.883 175.510 0.004 0.000 1.020 493 N CA 0.815 53.864 53.050 -0.002 0.000 0.858 493 N CB 0.035 38.517 38.487 -0.007 0.000 0.991 493 N HN 0.226 nan 8.380 nan 0.000 0.427 494 E N 0.529 120.730 120.200 0.002 0.000 2.068 494 E HA -0.246 4.104 4.350 0.000 0.000 0.207 494 E C 1.949 178.554 176.600 0.008 0.000 1.032 494 E CA 1.915 58.318 56.400 0.004 0.000 0.839 494 E CB -0.183 29.518 29.700 0.002 0.000 0.758 494 E HN 0.308 nan 8.360 nan 0.000 0.457 495 V N -0.356 119.562 119.914 0.008 0.000 3.541 495 V HA -0.000 4.120 4.120 0.000 0.000 0.267 495 V C 1.855 177.958 176.094 0.014 0.000 1.213 495 V CA 0.994 63.300 62.300 0.010 0.000 1.149 495 V CB 0.321 32.149 31.823 0.009 0.000 0.822 495 V HN 0.166 nan 8.190 nan 0.000 0.462 496 E N 1.799 122.008 120.200 0.015 0.000 2.150 496 E HA -0.217 4.133 4.350 0.000 0.000 0.193 496 E C 1.685 178.301 176.600 0.027 0.000 0.985 496 E CA 2.045 58.457 56.400 0.020 0.000 0.814 496 E CB -0.163 29.549 29.700 0.019 0.000 0.752 496 E HN 0.880 nan 8.360 nan 0.000 0.466 497 N N -0.166 118.549 118.700 0.024 0.000 2.173 497 N HA -0.010 4.730 4.740 0.000 0.000 0.184 497 N C 2.104 177.627 175.510 0.022 0.000 1.025 497 N CA 0.629 53.696 53.050 0.028 0.000 0.852 497 N CB -0.017 38.484 38.487 0.024 0.000 0.998 497 N HN 0.058 nan 8.380 nan 0.000 0.427 498 L N 1.266 122.499 121.223 0.016 0.000 2.191 498 L HA -0.130 4.210 4.340 0.000 0.000 0.212 498 L C 2.314 179.191 176.870 0.013 0.000 1.103 498 L CA 0.945 55.793 54.840 0.013 0.000 0.769 498 L CB -0.246 41.819 42.059 0.010 0.000 0.908 498 L HN 0.314 nan 8.230 nan 0.000 0.438 499 E N -0.272 119.937 120.200 0.015 0.000 2.265 499 E HA -0.156 4.194 4.350 0.000 0.000 0.196 499 E C 1.150 177.758 176.600 0.013 0.000 0.996 499 E CA 0.371 56.779 56.400 0.014 0.000 0.832 499 E CB 0.273 29.983 29.700 0.016 0.000 0.756 499 E HN 0.266 nan 8.360 nan 0.000 0.491 500 M N 0.000 119.609 119.600 0.015 0.000 2.572 500 M HA 0.000 4.480 4.480 0.000 0.000 0.227 500 M CA 0.000 55.307 55.300 0.012 0.000 0.988 500 M CB 0.000 32.610 32.600 0.016 0.000 1.302 500 M HN 0.000 nan 8.290 nan 0.000 0.411