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 1wb2_1_D DATA FIRST_RESID 5 DATA SEQUENCE NINLGIFGHI DHGKTTLSKV LTEIASTXXX XXXXXXXXXX XXXXXXFSAF DATA SEQUENCE KLENYRITLV DXXXXXDLIR AVVSAADIID LALIVVDAKE GPKTQTGEHM DATA SEQUENCE LILDHFNIPI IVVITKSDNA GTEEIKRTEM IMKSILQSTH NLKNSSIIPI DATA SEQUENCE SAKTGFGVDE LKNLIITTLN NAEIIRNTES YFKMPLDHAF PIKGAGTVVT DATA SEQUENCE GTINKGIVKV GDELKVLPIN MSTKVRSIQY FKESVMEAKA GDRVGMAIQG DATA SEQUENCE VDAKQIYRGX ILTSKDTKLQ TVDKIVAKIK ISDIFKYNLT PKMKVHLNVG DATA SEQUENCE MLIVPAVAVP FKKXXXXXXX ENIIXXXXXX XNEXYXAFEL EEKVLAEVGD DATA SEQUENCE RVLITRLDLP PTTLRIXGHG LIEEFKPIKD LNIK 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.681 175.510 0.285 0.000 1.280 5 N CA 0.000 53.215 53.050 0.275 0.000 0.885 5 N CB 0.000 38.577 38.487 0.150 0.000 1.341 6 I N 2.044 122.780 120.570 0.276 0.000 2.686 6 I HA 0.266 4.434 4.170 -0.003 0.000 0.295 6 I C -0.857 175.350 176.117 0.149 0.000 1.114 6 I CA -0.611 60.800 61.300 0.185 0.000 1.038 6 I CB 1.646 39.703 38.000 0.095 0.000 1.238 6 I HN 0.188 nan 8.210 nan 0.000 0.420 7 N N 6.033 124.798 118.700 0.108 0.000 2.479 7 N HA 0.600 5.338 4.740 -0.003 0.000 0.285 7 N C -0.547 174.955 175.510 -0.014 0.000 1.075 7 N CA -0.679 52.395 53.050 0.040 0.000 0.967 7 N CB 1.500 40.002 38.487 0.025 0.000 1.137 7 N HN 0.632 nan 8.380 nan 0.000 0.472 8 L N -1.737 119.448 121.223 -0.064 0.000 2.303 8 L HA 1.005 5.344 4.340 -0.003 0.000 0.266 8 L C -0.230 176.573 176.870 -0.112 0.000 1.011 8 L CA -1.108 53.683 54.840 -0.081 0.000 0.818 8 L CB 1.905 43.900 42.059 -0.107 0.000 1.326 8 L HN 0.615 nan 8.230 nan 0.000 0.435 9 G N 1.570 110.303 108.800 -0.110 0.000 2.571 9 G HA2 0.635 4.593 3.960 -0.003 0.000 0.304 9 G HA3 0.635 4.593 3.960 -0.003 0.000 0.304 9 G C -1.090 173.654 174.900 -0.260 0.000 1.314 9 G CA -0.822 44.151 45.100 -0.212 0.000 0.975 9 G HN 0.958 nan 8.290 nan 0.000 0.485 10 I N -1.566 118.782 120.570 -0.370 0.000 2.797 10 I HA 0.869 5.037 4.170 -0.003 0.000 0.307 10 I C -1.388 174.408 176.117 -0.534 0.000 1.033 10 I CA -1.300 59.832 61.300 -0.280 0.000 1.071 10 I CB 2.308 40.238 38.000 -0.116 0.000 1.255 10 I HN 0.245 nan 8.210 nan 0.000 0.445 11 F N 1.405 121.340 119.950 -0.026 0.000 2.546 11 F HA 0.756 5.281 4.527 -0.004 0.000 0.320 11 F C 0.735 176.564 175.800 0.049 0.000 1.076 11 F CA -0.680 57.319 58.000 -0.000 0.000 0.928 11 F CB 2.036 41.041 39.000 0.008 0.000 1.189 11 F HN 0.873 nan 8.300 nan 0.000 0.465 12 G N 2.028 110.991 108.800 0.270 0.000 2.871 12 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.262 12 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.262 12 G C -0.766 174.204 174.900 0.116 0.000 1.126 12 G CA -0.654 44.553 45.100 0.178 0.000 1.130 12 G HN 1.144 nan 8.290 nan 0.000 0.549 13 H N 0.520 119.598 119.070 0.014 0.000 2.864 13 H HA 0.680 5.234 4.556 -0.003 0.000 0.281 13 H C 0.371 175.682 175.328 -0.028 0.000 1.093 13 H CA -0.159 55.875 56.048 -0.023 0.000 1.453 13 H CB 0.929 30.663 29.762 -0.046 0.000 1.462 13 H HN 0.433 nan 8.280 nan 0.000 0.480 14 I N 1.578 122.093 120.570 -0.092 0.000 4.371 14 I HA 0.095 4.263 4.170 -0.003 0.000 0.216 14 I C 1.062 177.065 176.117 -0.191 0.000 0.978 14 I CA -0.662 60.531 61.300 -0.179 0.000 1.572 14 I CB 0.893 38.801 38.000 -0.153 0.000 1.275 14 I HN 0.465 nan 8.210 nan 0.000 0.399 15 D N -0.883 119.288 120.400 -0.382 0.000 2.514 15 D HA 0.029 4.668 4.640 -0.003 0.000 0.249 15 D C 0.151 176.262 176.300 -0.315 0.000 1.036 15 D CA 0.611 54.379 54.000 -0.388 0.000 0.911 15 D CB 0.576 41.055 40.800 -0.536 0.000 1.145 15 D HN 0.328 nan 8.370 nan 0.000 0.495 16 H N -0.677 118.397 119.070 0.006 0.000 2.467 16 H HA 0.547 5.102 4.556 -0.002 0.000 0.326 16 H C 1.114 176.451 175.328 0.016 0.000 1.094 16 H CA 0.179 56.234 56.048 0.012 0.000 1.253 16 H CB 1.822 31.590 29.762 0.010 0.000 1.439 16 H HN 0.278 nan 8.280 nan 0.000 0.479 17 G N 2.637 111.506 108.800 0.115 0.000 2.539 17 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.230 17 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.230 17 G C 1.188 176.119 174.900 0.052 0.000 1.758 17 G CA 0.135 45.282 45.100 0.078 0.000 1.433 17 G HN 0.533 nan 8.290 nan 0.000 0.494 18 K N 0.225 120.648 120.400 0.039 0.000 2.089 18 K HA -0.149 4.170 4.320 -0.003 0.000 0.210 18 K C 2.533 179.145 176.600 0.020 0.000 1.048 18 K CA 2.683 58.986 56.287 0.026 0.000 0.926 18 K CB -0.526 31.986 32.500 0.020 0.000 0.714 18 K HN 0.466 nan 8.250 nan 0.000 0.448 19 T N 0.135 114.700 114.554 0.018 0.000 2.737 19 T HA -0.098 4.250 4.350 -0.003 0.000 0.265 19 T C 1.658 176.377 174.700 0.032 0.000 1.038 19 T CA 1.928 64.038 62.100 0.017 0.000 1.144 19 T CB -0.396 68.478 68.868 0.010 0.000 0.866 19 T HN 0.471 nan 8.240 nan 0.000 0.434 20 T N 2.049 116.627 114.554 0.040 0.000 2.977 20 T HA 0.001 4.349 4.350 -0.003 0.000 0.271 20 T C 1.824 176.555 174.700 0.051 0.000 1.105 20 T CA 1.024 63.152 62.100 0.047 0.000 1.116 20 T CB -0.318 68.583 68.868 0.054 0.000 0.878 20 T HN 0.417 nan 8.240 nan 0.000 0.509 21 L N -0.843 120.409 121.223 0.049 0.000 2.435 21 L HA 0.537 4.875 4.340 -0.003 0.000 0.195 21 L C 2.191 179.101 176.870 0.066 0.000 1.072 21 L CA 1.005 55.878 54.840 0.055 0.000 0.833 21 L CB -0.808 41.279 42.059 0.046 0.000 1.081 21 L HN 0.009 nan 8.230 nan 0.000 0.485 22 S N -1.260 114.465 115.700 0.041 0.000 2.607 22 S HA 0.083 4.551 4.470 -0.003 0.000 0.224 22 S C 1.476 176.115 174.600 0.065 0.000 0.969 22 S CA 1.032 59.248 58.200 0.028 0.000 0.927 22 S CB -0.179 63.008 63.200 -0.020 0.000 0.772 22 S HN 0.609 nan 8.310 nan 0.000 0.533 23 K N -0.979 119.462 120.400 0.069 0.000 2.606 23 K HA 0.252 4.570 4.320 -0.003 0.000 0.199 23 K C 1.540 178.183 176.600 0.072 0.000 1.403 23 K CA 0.557 56.886 56.287 0.071 0.000 1.011 23 K CB -0.054 32.471 32.500 0.041 0.000 1.623 23 K HN 0.086 nan 8.250 nan 0.000 0.512 24 V N 2.226 122.175 119.914 0.060 0.000 2.788 24 V HA -0.038 4.080 4.120 -0.003 0.000 0.251 24 V C 1.948 178.078 176.094 0.060 0.000 1.068 24 V CA 1.249 63.581 62.300 0.053 0.000 1.090 24 V CB -0.186 31.664 31.823 0.045 0.000 0.710 24 V HN 0.221 nan 8.190 nan 0.000 0.467 25 L N 0.315 121.583 121.223 0.076 0.000 2.249 25 L HA -0.031 4.307 4.340 -0.003 0.000 0.207 25 L C 2.741 179.689 176.870 0.129 0.000 1.090 25 L CA 1.528 56.417 54.840 0.082 0.000 0.802 25 L CB -0.894 41.210 42.059 0.075 0.000 0.947 25 L HN 0.512 nan 8.230 nan 0.000 0.453 26 T N -3.170 111.506 114.554 0.204 0.000 2.929 26 T HA -0.145 4.203 4.350 -0.003 0.000 0.271 26 T C 1.436 176.200 174.700 0.107 0.000 1.085 26 T CA 1.015 63.370 62.100 0.425 0.000 1.125 26 T CB -0.028 69.201 68.868 0.602 0.000 0.874 26 T HN 0.341 nan 8.240 nan 0.000 0.494 27 E N 0.874 121.111 120.200 0.062 0.000 2.011 27 E HA 0.128 4.477 4.350 -0.003 0.000 0.191 27 E C 2.214 178.794 176.600 -0.034 0.000 0.979 27 E CA 0.833 57.227 56.400 -0.011 0.000 0.822 27 E CB -0.158 29.552 29.700 0.017 0.000 0.782 27 E HN 0.400 nan 8.360 nan 0.000 0.459 28 I N 1.540 122.110 120.570 0.000 0.000 2.151 28 I HA -0.338 3.830 4.170 -0.003 0.000 0.243 28 I C 2.456 178.567 176.117 -0.010 0.000 1.080 28 I CA 1.092 62.391 61.300 -0.001 0.000 1.339 28 I CB -0.496 37.514 38.000 0.018 0.000 1.039 28 I HN 0.157 nan 8.210 nan 0.000 0.409 29 A N 0.507 123.331 122.820 0.007 0.000 1.848 29 A HA -0.193 4.126 4.320 -0.003 0.000 0.211 29 A C 2.239 179.807 177.584 -0.026 0.000 1.225 29 A CA 2.184 54.230 52.037 0.015 0.000 0.637 29 A CB -1.064 17.979 19.000 0.071 0.000 0.867 29 A HN 0.375 nan 8.150 nan 0.000 0.463 30 S N -0.094 115.559 115.700 -0.079 0.000 2.720 30 S HA 0.092 4.560 4.470 -0.003 0.000 0.222 30 S C 0.869 175.291 174.600 -0.296 0.000 0.958 30 S CA 0.384 58.469 58.200 -0.190 0.000 0.943 30 S CB -0.664 62.375 63.200 -0.269 0.000 0.779 30 S HN 0.606 nan 8.310 nan 0.000 0.526 52 S N 1.093 116.818 115.700 0.042 0.000 2.475 52 S HA 0.716 5.184 4.470 -0.003 0.000 0.281 52 S C -0.131 174.544 174.600 0.124 0.000 1.198 52 S CA -0.497 57.745 58.200 0.069 0.000 1.063 52 S CB 1.141 64.348 63.200 0.012 0.000 0.972 52 S HN 0.797 nan 8.310 nan 0.000 0.486 53 A N 3.691 126.650 122.820 0.232 0.000 2.409 53 A HA 0.662 4.981 4.320 -0.003 0.000 0.267 53 A C -0.740 177.303 177.584 0.766 0.000 1.127 53 A CA 0.018 52.293 52.037 0.396 0.000 0.795 53 A CB -0.255 18.946 19.000 0.336 0.000 1.061 53 A HN 0.617 nan 8.150 nan 0.000 0.502 54 F N 0.930 121.257 119.950 0.629 0.000 2.576 54 F HA 0.640 5.165 4.527 -0.003 0.000 0.313 54 F C 0.154 176.012 175.800 0.097 0.000 1.078 54 F CA -0.670 57.510 58.000 0.300 0.000 0.921 54 F CB 2.683 41.825 39.000 0.237 0.000 1.232 54 F HN 0.619 nan 8.300 nan 0.000 0.459 55 K N 3.219 123.642 120.400 0.039 0.000 2.739 55 K HA 0.533 4.851 4.320 -0.003 0.000 0.288 55 K C -2.508 174.071 176.600 -0.035 0.000 1.142 55 K CA -0.642 55.629 56.287 -0.027 0.000 1.060 55 K CB 1.267 33.685 32.500 -0.136 0.000 1.338 55 K HN 0.488 nan 8.250 nan 0.000 0.514 56 L N 2.553 123.833 121.223 0.094 0.000 2.313 56 L HA 0.352 4.690 4.340 -0.003 0.000 0.283 56 L C 0.027 176.973 176.870 0.127 0.000 1.013 56 L CA 0.302 55.201 54.840 0.099 0.000 0.816 56 L CB 1.455 43.635 42.059 0.202 0.000 1.236 56 L HN 0.827 nan 8.230 nan 0.000 0.419 57 E N 5.009 125.234 120.200 0.042 0.000 0.773 57 E HA -0.325 4.023 4.350 -0.003 0.000 0.322 57 E C 0.363 176.901 176.600 -0.105 0.000 0.646 57 E CA 1.151 57.545 56.400 -0.009 0.000 1.177 57 E CB -0.607 29.104 29.700 0.017 0.000 0.624 57 E HN 1.054 nan 8.360 nan 0.000 0.334 58 N N 0.951 119.563 118.700 -0.148 0.000 2.753 58 N HA -0.283 4.455 4.740 -0.003 0.000 0.251 58 N C -1.530 173.764 175.510 -0.359 0.000 1.097 58 N CA 2.072 54.956 53.050 -0.276 0.000 0.786 58 N CB -2.062 36.204 38.487 -0.369 0.000 1.137 58 N HN 0.486 nan 8.380 nan 0.000 0.566 59 Y N -0.515 119.801 120.300 0.027 0.000 2.425 59 Y HA 0.565 5.113 4.550 -0.003 0.000 0.344 59 Y C 0.248 176.189 175.900 0.069 0.000 0.969 59 Y CA -1.335 56.803 58.100 0.063 0.000 1.052 59 Y CB 1.414 39.930 38.460 0.094 0.000 1.215 59 Y HN -0.130 nan 8.280 nan 0.000 0.451 60 R N 3.963 124.634 120.500 0.284 0.000 2.565 60 R HA 0.301 4.639 4.340 -0.003 0.000 0.286 60 R C -0.955 175.580 176.300 0.392 0.000 1.256 60 R CA -0.361 55.848 56.100 0.182 0.000 1.238 60 R CB -0.111 30.336 30.300 0.244 0.000 1.153 60 R HN 0.533 nan 8.270 nan 0.000 0.553 61 I N 2.881 123.725 120.570 0.456 0.000 2.396 61 I HA 0.103 4.271 4.170 -0.003 0.000 0.289 61 I C 0.373 176.725 176.117 0.393 0.000 1.056 61 I CA 0.031 61.554 61.300 0.372 0.000 1.365 61 I CB 0.959 39.153 38.000 0.324 0.000 1.407 61 I HN 0.222 nan 8.210 nan 0.000 0.509 62 T N 6.946 121.572 114.554 0.121 0.000 2.874 62 T HA 0.240 4.588 4.350 -0.003 0.000 0.321 62 T C 0.105 174.731 174.700 -0.124 0.000 1.075 62 T CA -0.567 61.446 62.100 -0.145 0.000 0.966 62 T CB 0.920 69.639 68.868 -0.248 0.000 1.001 62 T HN 0.291 nan 8.240 nan 0.000 0.476 63 L N 5.579 126.709 121.223 -0.154 0.000 2.699 63 L HA 0.207 4.545 4.340 -0.003 0.000 0.283 63 L C -0.513 176.368 176.870 0.018 0.000 1.166 63 L CA 0.381 55.137 54.840 -0.141 0.000 1.043 63 L CB -0.621 41.321 42.059 -0.196 0.000 1.369 63 L HN 0.435 nan 8.230 nan 0.000 0.462 64 V N 5.789 125.708 119.914 0.008 0.000 2.435 64 V HA 0.697 4.815 4.120 -0.003 0.000 0.290 64 V C -0.309 175.743 176.094 -0.069 0.000 1.030 64 V CA -0.385 61.965 62.300 0.083 0.000 0.881 64 V CB 1.536 33.417 31.823 0.096 0.000 0.983 64 V HN 0.896 nan 8.190 nan 0.000 0.445 72 L N 1.277 122.423 121.223 -0.128 0.000 2.113 72 L HA -0.285 4.053 4.340 -0.003 0.000 0.237 72 L C 2.735 179.540 176.870 -0.109 0.000 1.113 72 L CA 2.254 56.986 54.840 -0.181 0.000 0.837 72 L CB -0.931 41.091 42.059 -0.061 0.000 0.929 72 L HN 0.242 nan 8.230 nan 0.000 0.449 73 I N -0.391 120.255 120.570 0.128 0.000 2.113 73 I HA -0.297 3.871 4.170 -0.003 0.000 0.242 73 I C 2.623 178.813 176.117 0.122 0.000 1.064 73 I CA 1.874 63.330 61.300 0.261 0.000 1.320 73 I CB -1.128 36.996 38.000 0.208 0.000 1.028 73 I HN 0.453 nan 8.210 nan 0.000 0.406 74 R N 0.745 121.272 120.500 0.045 0.000 2.276 74 R HA 0.200 4.538 4.340 -0.003 0.000 0.196 74 R C 1.735 178.017 176.300 -0.030 0.000 0.961 74 R CA 0.819 56.926 56.100 0.011 0.000 1.024 74 R CB -0.783 29.512 30.300 -0.007 0.000 0.940 74 R HN 0.309 nan 8.270 nan 0.000 0.480 75 A N 0.811 123.589 122.820 -0.069 0.000 2.261 75 A HA 0.195 4.513 4.320 -0.003 0.000 0.208 75 A C 1.438 178.971 177.584 -0.085 0.000 1.223 75 A CA 0.368 52.334 52.037 -0.119 0.000 0.833 75 A CB -0.018 18.847 19.000 -0.226 0.000 0.830 75 A HN 0.074 nan 8.150 nan 0.000 0.483 76 V N -2.677 117.232 119.914 -0.008 0.000 3.177 76 V HA -0.032 4.086 4.120 -0.003 0.000 0.219 76 V C 2.189 178.285 176.094 0.003 0.000 1.344 76 V CA 0.808 63.138 62.300 0.051 0.000 1.324 76 V CB -0.444 31.489 31.823 0.183 0.000 1.165 76 V HN 0.164 nan 8.190 nan 0.000 0.510 77 V N 1.862 121.802 119.914 0.043 0.000 2.217 77 V HA -0.330 3.788 4.120 -0.003 0.000 0.248 77 V C 2.859 178.950 176.094 -0.005 0.000 1.050 77 V CA 3.233 65.561 62.300 0.047 0.000 1.007 77 V CB -0.896 30.957 31.823 0.051 0.000 0.639 77 V HN 0.744 nan 8.190 nan 0.000 0.452 78 S N 1.152 116.839 115.700 -0.021 0.000 2.348 78 S HA -0.080 4.388 4.470 -0.003 0.000 0.221 78 S C 1.679 176.235 174.600 -0.072 0.000 1.033 78 S CA 1.161 59.337 58.200 -0.041 0.000 1.010 78 S CB -0.682 62.487 63.200 -0.052 0.000 0.891 78 S HN 0.726 nan 8.310 nan 0.000 0.442 79 A N 1.046 123.819 122.820 -0.079 0.000 2.543 79 A HA 0.780 5.098 4.320 -0.003 0.000 0.258 79 A C 1.673 179.164 177.584 -0.155 0.000 1.391 79 A CA 0.408 52.389 52.037 -0.093 0.000 1.066 79 A CB -1.146 17.813 19.000 -0.069 0.000 0.972 79 A HN 0.701 nan 8.150 nan 0.000 0.560 80 A N 1.356 124.015 122.820 -0.270 0.000 1.823 80 A HA -0.105 4.213 4.320 -0.003 0.000 0.214 80 A C 1.885 179.109 177.584 -0.599 0.000 1.225 80 A CA 1.458 53.145 52.037 -0.583 0.000 0.604 80 A CB -0.523 17.829 19.000 -1.080 0.000 0.878 80 A HN 0.622 nan 8.150 nan 0.000 0.450 81 D N 0.293 120.366 120.400 -0.544 0.000 2.219 81 D HA -0.127 4.512 4.640 -0.003 0.000 0.205 81 D C 1.814 178.045 176.300 -0.115 0.000 0.970 81 D CA 1.087 54.948 54.000 -0.231 0.000 0.851 81 D CB -0.571 40.198 40.800 -0.052 0.000 0.943 81 D HN 0.522 nan 8.370 nan 0.000 0.488 82 I N 0.152 120.650 120.570 -0.120 0.000 2.361 82 I HA -0.152 4.016 4.170 -0.003 0.000 0.251 82 I C 0.891 176.983 176.117 -0.041 0.000 1.133 82 I CA 0.575 61.838 61.300 -0.061 0.000 1.413 82 I CB -0.021 37.947 38.000 -0.053 0.000 1.073 82 I HN -0.037 nan 8.210 nan 0.000 0.424 83 I N 0.639 121.173 120.570 -0.059 0.000 2.577 83 I HA 0.121 4.289 4.170 -0.003 0.000 0.305 83 I C 0.355 176.462 176.117 -0.016 0.000 0.986 83 I CA 0.003 61.285 61.300 -0.030 0.000 1.189 83 I CB 1.184 39.169 38.000 -0.025 0.000 1.355 83 I HN 0.079 nan 8.210 nan 0.000 0.476 84 D N 3.948 124.347 120.400 -0.003 0.000 2.527 84 D HA 0.185 4.823 4.640 -0.003 0.000 0.224 84 D C -0.288 176.009 176.300 -0.003 0.000 1.217 84 D CA 0.249 54.252 54.000 0.005 0.000 0.819 84 D CB 1.810 42.615 40.800 0.009 0.000 1.061 84 D HN 0.100 nan 8.370 nan 0.000 0.515 85 L N 1.466 122.688 121.223 -0.002 0.000 2.737 85 L HA 0.542 4.880 4.340 -0.003 0.000 0.261 85 L C -1.911 174.975 176.870 0.027 0.000 0.949 85 L CA -0.245 54.593 54.840 -0.003 0.000 0.952 85 L CB 1.255 43.286 42.059 -0.047 0.000 1.337 85 L HN -0.143 nan 8.230 nan 0.000 0.430 86 A N 5.518 128.387 122.820 0.082 0.000 2.311 86 A HA 0.908 5.226 4.320 -0.003 0.000 0.334 86 A C -1.230 176.449 177.584 0.159 0.000 1.139 86 A CA -0.594 51.558 52.037 0.191 0.000 0.830 86 A CB 1.599 20.817 19.000 0.362 0.000 1.234 86 A HN 0.680 nan 8.150 nan 0.000 0.483 87 L N 1.729 123.085 121.223 0.222 0.000 2.376 87 L HA 0.401 4.740 4.340 -0.003 0.000 0.275 87 L C -1.394 175.632 176.870 0.259 0.000 0.987 87 L CA -0.579 54.356 54.840 0.158 0.000 0.828 87 L CB 1.721 43.826 42.059 0.076 0.000 1.249 87 L HN 0.515 nan 8.230 nan 0.000 0.409 88 I N 4.417 125.084 120.570 0.161 0.000 2.307 88 I HA 0.178 4.346 4.170 -0.003 0.000 0.287 88 I C 0.046 176.233 176.117 0.117 0.000 1.054 88 I CA -0.228 61.163 61.300 0.153 0.000 1.218 88 I CB 1.339 39.358 38.000 0.031 0.000 1.398 88 I HN 0.145 nan 8.210 nan 0.000 0.475 89 V N 7.510 127.508 119.914 0.140 0.000 2.368 89 V HA 0.453 4.571 4.120 -0.003 0.000 0.266 89 V C 0.111 176.259 176.094 0.090 0.000 1.045 89 V CA -0.641 61.717 62.300 0.097 0.000 0.899 89 V CB 1.168 33.043 31.823 0.086 0.000 1.006 89 V HN 0.478 nan 8.190 nan 0.000 0.470 90 V N 1.471 121.427 119.914 0.070 0.000 2.680 90 V HA 0.647 4.765 4.120 -0.003 0.000 0.309 90 V C -0.377 175.753 176.094 0.059 0.000 1.052 90 V CA -0.811 61.526 62.300 0.061 0.000 0.908 90 V CB 2.054 33.906 31.823 0.048 0.000 1.001 90 V HN 0.707 nan 8.190 nan 0.000 0.431 91 D N 3.039 123.478 120.400 0.064 0.000 2.351 91 D HA 0.447 5.085 4.640 -0.003 0.000 0.251 91 D C 1.086 177.412 176.300 0.043 0.000 1.137 91 D CA 0.696 54.738 54.000 0.069 0.000 0.879 91 D CB 2.070 42.932 40.800 0.104 0.000 1.181 91 D HN 0.893 nan 8.370 nan 0.000 0.448 92 A N 5.593 128.432 122.820 0.032 0.000 1.837 92 A HA -0.238 4.080 4.320 -0.003 0.000 0.216 92 A C 1.958 179.550 177.584 0.013 0.000 1.210 92 A CA 2.079 54.128 52.037 0.021 0.000 0.632 92 A CB -0.671 18.339 19.000 0.016 0.000 0.843 92 A HN 0.774 nan 8.150 nan 0.000 0.448 93 K N -0.304 120.095 120.400 -0.001 0.000 2.293 93 K HA -0.209 4.109 4.320 -0.003 0.000 0.204 93 K C 1.148 177.750 176.600 0.004 0.000 1.045 93 K CA 1.988 58.270 56.287 -0.008 0.000 0.933 93 K CB -0.134 32.344 32.500 -0.036 0.000 0.736 93 K HN 0.691 nan 8.250 nan 0.000 0.463 94 E N -0.757 119.454 120.200 0.019 0.000 2.562 94 E HA 0.126 4.474 4.350 -0.003 0.000 0.214 94 E C 0.054 176.668 176.600 0.024 0.000 0.979 94 E CA 0.076 56.491 56.400 0.025 0.000 1.002 94 E CB 1.022 30.748 29.700 0.043 0.000 1.048 94 E HN 0.455 nan 8.360 nan 0.000 0.488 95 G N 3.814 112.628 108.800 0.023 0.000 3.147 95 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.605 95 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.605 95 G C -2.352 172.562 174.900 0.024 0.000 1.632 95 G CA -0.734 44.379 45.100 0.020 0.000 1.148 95 G HN 0.003 nan 8.290 nan 0.000 0.587 96 P HA 0.117 nan 4.420 nan 0.000 0.269 96 P C 0.006 177.317 177.300 0.019 0.000 1.211 96 P CA 0.341 63.457 63.100 0.026 0.000 0.781 96 P CB 0.539 32.251 31.700 0.020 0.000 0.877 97 K N 0.264 120.679 120.400 0.025 0.000 2.087 97 K HA 0.164 4.482 4.320 -0.003 0.000 0.255 97 K C 1.886 178.487 176.600 0.001 0.000 0.988 97 K CA -0.248 56.048 56.287 0.015 0.000 0.915 97 K CB 0.238 32.751 32.500 0.022 0.000 1.043 97 K HN 0.493 nan 8.250 nan 0.000 0.457 98 T N -0.533 114.016 114.554 -0.009 0.000 2.624 98 T HA -0.304 4.044 4.350 -0.003 0.000 0.266 98 T C 1.595 176.258 174.700 -0.062 0.000 1.050 98 T CA 1.581 63.665 62.100 -0.026 0.000 1.163 98 T CB -0.263 68.593 68.868 -0.021 0.000 0.861 98 T HN 0.513 nan 8.240 nan 0.000 0.443 99 Q N 1.162 120.914 119.800 -0.080 0.000 2.030 99 Q HA -0.133 4.205 4.340 -0.003 0.000 0.204 99 Q C 2.922 178.749 176.000 -0.289 0.000 0.986 99 Q CA 2.402 58.063 55.803 -0.236 0.000 0.843 99 Q CB -1.687 26.942 28.738 -0.181 0.000 0.904 99 Q HN 0.942 nan 8.270 nan 0.000 0.420 100 T N -0.709 113.823 114.554 -0.036 0.000 2.656 100 T HA -0.298 4.050 4.350 -0.003 0.000 0.262 100 T C 1.983 176.657 174.700 -0.043 0.000 1.070 100 T CA 2.251 64.389 62.100 0.063 0.000 1.160 100 T CB -1.284 67.627 68.868 0.070 0.000 0.855 100 T HN 0.450 nan 8.240 nan 0.000 0.456 101 G N 1.739 110.499 108.800 -0.066 0.000 2.421 101 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.216 101 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.216 101 G C 1.445 176.293 174.900 -0.088 0.000 1.171 101 G CA 0.975 46.035 45.100 -0.066 0.000 0.775 101 G HN 0.782 nan 8.290 nan 0.000 0.543 102 E N 0.223 120.345 120.200 -0.130 0.000 2.021 102 E HA -0.225 4.123 4.350 -0.003 0.000 0.200 102 E C 2.273 178.823 176.600 -0.083 0.000 1.015 102 E CA 1.266 57.596 56.400 -0.117 0.000 0.824 102 E CB -0.539 29.058 29.700 -0.172 0.000 0.762 102 E HN 0.404 nan 8.360 nan 0.000 0.454 103 H N 0.562 119.588 119.070 -0.073 0.000 2.297 103 H HA -0.214 4.340 4.556 -0.003 0.000 0.289 103 H C 2.236 177.397 175.328 -0.279 0.000 1.105 103 H CA 1.969 57.911 56.048 -0.176 0.000 1.219 103 H CB -0.605 28.964 29.762 -0.323 0.000 1.351 103 H HN 0.229 nan 8.280 nan 0.000 0.481 104 M N -0.560 118.943 119.600 -0.162 0.000 2.159 104 M HA -0.139 4.340 4.480 -0.003 0.000 0.263 104 M C 2.219 178.477 176.300 -0.071 0.000 1.063 104 M CA 1.009 56.208 55.300 -0.168 0.000 1.110 104 M CB -0.193 32.329 32.600 -0.130 0.000 1.374 104 M HN 0.051 nan 8.290 nan 0.000 0.411 105 L N 0.062 121.255 121.223 -0.049 0.000 2.551 105 L HA 0.012 4.350 4.340 -0.003 0.000 0.228 105 L C 1.748 178.610 176.870 -0.014 0.000 1.153 105 L CA 1.282 56.096 54.840 -0.043 0.000 0.851 105 L CB -0.311 41.718 42.059 -0.050 0.000 0.959 105 L HN 0.257 nan 8.230 nan 0.000 0.451 106 I N -2.061 118.546 120.570 0.061 0.000 2.494 106 I HA -0.195 3.974 4.170 -0.003 0.000 0.250 106 I C 1.996 178.293 176.117 0.300 0.000 1.112 106 I CA 0.597 62.010 61.300 0.189 0.000 1.438 106 I CB -0.157 37.975 38.000 0.221 0.000 1.111 106 I HN 0.097 nan 8.210 nan 0.000 0.431 107 L N 0.555 121.889 121.223 0.185 0.000 2.079 107 L HA -0.244 4.095 4.340 -0.003 0.000 0.210 107 L C 2.172 179.171 176.870 0.216 0.000 1.081 107 L CA 1.603 56.565 54.840 0.203 0.000 0.752 107 L CB -0.915 41.174 42.059 0.050 0.000 0.896 107 L HN 0.281 nan 8.230 nan 0.000 0.433 108 D N -0.142 120.327 120.400 0.116 0.000 2.158 108 D HA -0.254 4.384 4.640 -0.003 0.000 0.197 108 D C 1.975 178.364 176.300 0.148 0.000 0.995 108 D CA 1.383 55.431 54.000 0.080 0.000 0.846 108 D CB -0.089 40.716 40.800 0.009 0.000 0.941 108 D HN 0.407 nan 8.370 nan 0.000 0.456 109 H N -2.240 116.880 119.070 0.084 0.000 2.562 109 H HA 0.054 4.609 4.556 -0.003 0.000 0.272 109 H C 0.218 175.429 175.328 -0.194 0.000 1.019 109 H CA -0.045 55.983 56.048 -0.034 0.000 1.160 109 H CB 0.130 29.870 29.762 -0.035 0.000 1.334 109 H HN 0.219 nan 8.280 nan 0.000 0.611 110 F N -0.501 119.532 119.950 0.138 0.000 2.817 110 F HA 0.111 4.636 4.527 -0.003 0.000 0.319 110 F C 0.411 176.232 175.800 0.037 0.000 1.136 110 F CA -0.459 57.590 58.000 0.082 0.000 1.177 110 F CB 0.523 39.575 39.000 0.086 0.000 1.088 110 F HN 0.043 nan 8.300 nan 0.000 0.520 111 N N -0.390 118.395 118.700 0.141 0.000 2.889 111 N HA -0.221 4.518 4.740 -0.003 0.000 0.234 111 N C 0.050 175.606 175.510 0.078 0.000 0.915 111 N CA 0.909 53.995 53.050 0.061 0.000 1.025 111 N CB -1.340 37.163 38.487 0.028 0.000 1.073 111 N HN 0.140 nan 8.380 nan 0.000 0.613 112 I N 3.427 124.076 120.570 0.131 0.000 3.138 112 I HA -0.028 4.140 4.170 -0.003 0.000 0.286 112 I C -1.479 174.671 176.117 0.054 0.000 1.194 112 I CA -0.965 60.389 61.300 0.090 0.000 1.392 112 I CB -1.404 36.654 38.000 0.098 0.000 1.476 112 I HN 0.023 nan 8.210 nan 0.000 0.579 113 P HA 0.167 nan 4.420 nan 0.000 0.264 113 P C -0.088 177.222 177.300 0.017 0.000 1.193 113 P CA 0.143 63.253 63.100 0.017 0.000 0.763 113 P CB 1.047 32.752 31.700 0.008 0.000 0.810 114 I N 0.516 121.094 120.570 0.012 0.000 3.436 114 I HA 0.693 4.861 4.170 -0.003 0.000 0.296 114 I C -0.471 175.653 176.117 0.012 0.000 1.143 114 I CA -1.782 59.528 61.300 0.016 0.000 1.009 114 I CB 2.037 40.037 38.000 0.001 0.000 1.301 114 I HN 0.119 nan 8.210 nan 0.000 0.503 115 I N 1.976 122.558 120.570 0.020 0.000 2.611 115 I HA 0.277 4.446 4.170 -0.003 0.000 0.287 115 I C -0.754 175.378 176.117 0.025 0.000 1.184 115 I CA -0.719 60.591 61.300 0.017 0.000 1.054 115 I CB 2.030 40.038 38.000 0.014 0.000 1.257 115 I HN 0.290 nan 8.210 nan 0.000 0.435 116 V N 6.480 126.405 119.914 0.018 0.000 2.649 116 V HA 0.273 4.391 4.120 -0.003 0.000 0.292 116 V C 0.098 176.208 176.094 0.026 0.000 1.055 116 V CA -0.372 61.943 62.300 0.024 0.000 1.023 116 V CB 1.700 33.532 31.823 0.016 0.000 0.992 116 V HN 0.445 nan 8.190 nan 0.000 0.480 117 V N 6.111 126.047 119.914 0.037 0.000 2.327 117 V HA 0.331 4.449 4.120 -0.003 0.000 0.272 117 V C -0.231 175.886 176.094 0.038 0.000 1.019 117 V CA -0.480 61.840 62.300 0.033 0.000 0.814 117 V CB 1.074 32.921 31.823 0.040 0.000 1.040 117 V HN 0.649 nan 8.190 nan 0.000 0.440 118 I N 4.118 124.707 120.570 0.032 0.000 2.483 118 I HA 0.140 4.308 4.170 -0.003 0.000 0.291 118 I C 1.086 177.227 176.117 0.041 0.000 1.112 118 I CA 1.262 62.584 61.300 0.037 0.000 1.350 118 I CB 1.009 39.028 38.000 0.032 0.000 1.419 118 I HN 0.624 nan 8.210 nan 0.000 0.523 119 T N 4.879 119.463 114.554 0.050 0.000 2.852 119 T HA 0.236 4.585 4.350 -0.003 0.000 0.281 119 T C 0.899 175.630 174.700 0.051 0.000 0.993 119 T CA -0.547 61.587 62.100 0.057 0.000 0.933 119 T CB 0.431 69.343 68.868 0.073 0.000 1.187 119 T HN 0.708 nan 8.240 nan 0.000 0.559 120 K N 0.367 120.799 120.400 0.054 0.000 2.971 120 K HA -0.180 4.139 4.320 -0.003 0.000 0.265 120 K C 1.015 177.622 176.600 0.011 0.000 1.052 120 K CA 0.849 57.150 56.287 0.023 0.000 0.780 120 K CB -1.400 31.089 32.500 -0.018 0.000 1.214 120 K HN 0.485 nan 8.250 nan 0.000 0.478 121 S N 0.342 116.061 115.700 0.031 0.000 2.641 121 S HA -0.113 4.355 4.470 -0.003 0.000 0.239 121 S C 1.188 175.808 174.600 0.033 0.000 0.972 121 S CA 1.106 59.327 58.200 0.035 0.000 0.954 121 S CB -0.062 63.170 63.200 0.054 0.000 0.767 121 S HN 0.566 nan 8.310 nan 0.000 0.539 122 D N 2.060 122.475 120.400 0.024 0.000 2.165 122 D HA -0.113 4.525 4.640 -0.003 0.000 0.213 122 D C 1.300 177.602 176.300 0.003 0.000 0.983 122 D CA 0.751 54.763 54.000 0.019 0.000 0.881 122 D CB -1.093 39.720 40.800 0.021 0.000 1.028 122 D HN 0.607 nan 8.370 nan 0.000 0.457 123 N N 1.341 120.034 118.700 -0.012 0.000 2.421 123 N HA 0.114 4.852 4.740 -0.003 0.000 0.201 123 N C -0.351 175.144 175.510 -0.024 0.000 1.198 123 N CA -0.213 52.824 53.050 -0.021 0.000 0.838 123 N CB 0.213 38.681 38.487 -0.033 0.000 1.011 123 N HN 0.206 nan 8.380 nan 0.000 0.463 124 A N -0.106 122.704 122.820 -0.017 0.000 2.330 124 A HA 0.721 5.039 4.320 -0.003 0.000 0.327 124 A C 0.664 178.246 177.584 -0.004 0.000 1.155 124 A CA -0.504 51.524 52.037 -0.014 0.000 0.803 124 A CB 0.786 19.777 19.000 -0.015 0.000 1.208 124 A HN 0.236 nan 8.150 nan 0.000 0.477 125 G N 0.726 109.523 108.800 -0.005 0.000 2.554 125 G HA2 0.348 4.306 3.960 -0.003 0.000 0.238 125 G HA3 0.348 4.306 3.960 -0.003 0.000 0.238 125 G C 0.822 175.724 174.900 0.003 0.000 1.259 125 G CA 0.474 45.573 45.100 -0.001 0.000 0.843 125 G HN 0.730 nan 8.290 nan 0.000 0.582 126 T N 1.113 115.670 114.554 0.006 0.000 2.897 126 T HA -0.115 4.233 4.350 -0.003 0.000 0.271 126 T C 2.104 176.809 174.700 0.009 0.000 1.084 126 T CA 1.562 63.668 62.100 0.010 0.000 1.123 126 T CB -0.071 68.803 68.868 0.010 0.000 0.865 126 T HN 0.602 nan 8.240 nan 0.000 0.496 127 E N 1.850 122.054 120.200 0.006 0.000 2.007 127 E HA -0.190 4.158 4.350 -0.003 0.000 0.203 127 E C 2.194 178.797 176.600 0.006 0.000 1.020 127 E CA 1.436 57.839 56.400 0.005 0.000 0.845 127 E CB -0.513 29.188 29.700 0.002 0.000 0.779 127 E HN 0.631 nan 8.360 nan 0.000 0.466 128 E N 0.651 120.853 120.200 0.004 0.000 2.130 128 E HA -0.186 4.162 4.350 -0.003 0.000 0.196 128 E C 2.322 178.927 176.600 0.009 0.000 0.998 128 E CA 0.952 57.355 56.400 0.004 0.000 0.806 128 E CB -0.317 29.384 29.700 0.001 0.000 0.738 128 E HN 0.270 nan 8.360 nan 0.000 0.459 129 I N 0.982 121.558 120.570 0.011 0.000 2.151 129 I HA -0.332 3.836 4.170 -0.003 0.000 0.243 129 I C 2.464 178.592 176.117 0.018 0.000 1.080 129 I CA 1.237 62.547 61.300 0.017 0.000 1.339 129 I CB -0.314 37.699 38.000 0.021 0.000 1.039 129 I HN 0.051 nan 8.210 nan 0.000 0.409 130 K N 1.540 121.949 120.400 0.015 0.000 1.964 130 K HA -0.193 4.125 4.320 -0.003 0.000 0.218 130 K C 2.164 178.771 176.600 0.012 0.000 1.043 130 K CA 1.614 57.909 56.287 0.014 0.000 0.966 130 K CB -0.634 31.873 32.500 0.012 0.000 0.739 130 K HN -0.006 nan 8.250 nan 0.000 0.443 131 R N -0.290 120.216 120.500 0.009 0.000 2.301 131 R HA -0.309 4.029 4.340 -0.003 0.000 0.250 131 R C 1.883 178.188 176.300 0.008 0.000 1.102 131 R CA 3.055 59.159 56.100 0.007 0.000 0.933 131 R CB -1.392 28.911 30.300 0.006 0.000 0.955 131 R HN 0.531 nan 8.270 nan 0.000 0.439 132 T N 0.292 114.852 114.554 0.010 0.000 2.597 132 T HA -0.256 4.092 4.350 -0.003 0.000 0.267 132 T C 1.671 176.378 174.700 0.012 0.000 1.053 132 T CA 1.867 63.974 62.100 0.012 0.000 1.165 132 T CB -0.478 68.399 68.868 0.016 0.000 0.863 132 T HN 0.515 nan 8.240 nan 0.000 0.427 133 E N 0.410 120.618 120.200 0.013 0.000 2.086 133 E HA -0.204 4.145 4.350 -0.003 0.000 0.200 133 E C 2.276 178.881 176.600 0.008 0.000 1.012 133 E CA 1.281 57.688 56.400 0.012 0.000 0.812 133 E CB -0.170 29.539 29.700 0.015 0.000 0.743 133 E HN 0.405 nan 8.360 nan 0.000 0.453 134 M N 0.164 119.769 119.600 0.008 0.000 2.399 134 M HA -0.274 4.204 4.480 -0.003 0.000 0.263 134 M C 2.497 178.798 176.300 0.002 0.000 1.067 134 M CA 1.783 57.086 55.300 0.005 0.000 1.084 134 M CB -0.900 31.702 32.600 0.004 0.000 1.252 134 M HN 0.254 nan 8.290 nan 0.000 0.454 135 I N -0.073 120.499 120.570 0.003 0.000 2.185 135 I HA -0.385 3.784 4.170 -0.003 0.000 0.246 135 I C 2.629 178.745 176.117 -0.001 0.000 1.088 135 I CA 1.272 62.572 61.300 0.000 0.000 1.347 135 I CB -0.564 37.437 38.000 0.002 0.000 1.041 135 I HN 0.377 nan 8.210 nan 0.000 0.415 136 M N 0.367 119.968 119.600 0.002 0.000 2.067 136 M HA -0.190 4.288 4.480 -0.003 0.000 0.260 136 M C 2.315 178.614 176.300 -0.002 0.000 1.069 136 M CA 1.760 57.060 55.300 0.001 0.000 1.117 136 M CB -1.155 31.448 32.600 0.006 0.000 1.334 136 M HN 0.082 nan 8.290 nan 0.000 0.407 137 K N 1.336 121.736 120.400 0.000 0.000 1.988 137 K HA -0.158 4.160 4.320 -0.003 0.000 0.221 137 K C 2.025 178.623 176.600 -0.004 0.000 1.053 137 K CA 2.757 59.044 56.287 -0.000 0.000 0.959 137 K CB -0.848 31.653 32.500 0.002 0.000 0.728 137 K HN 0.424 nan 8.250 nan 0.000 0.447 138 S N 0.086 115.783 115.700 -0.004 0.000 2.407 138 S HA -0.193 4.275 4.470 -0.003 0.000 0.235 138 S C 2.134 176.729 174.600 -0.010 0.000 1.036 138 S CA 1.630 59.827 58.200 -0.006 0.000 1.013 138 S CB -0.734 62.463 63.200 -0.005 0.000 0.820 138 S HN 0.375 nan 8.310 nan 0.000 0.476 139 I N 1.063 121.627 120.570 -0.010 0.000 2.286 139 I HA -0.079 4.089 4.170 -0.003 0.000 0.245 139 I C 2.450 178.556 176.117 -0.017 0.000 1.104 139 I CA 0.893 62.185 61.300 -0.015 0.000 1.397 139 I CB -0.372 37.618 38.000 -0.016 0.000 1.072 139 I HN 0.273 nan 8.210 nan 0.000 0.417 140 L N 0.182 121.396 121.223 -0.014 0.000 2.013 140 L HA -0.293 4.045 4.340 -0.003 0.000 0.212 140 L C 2.600 179.463 176.870 -0.012 0.000 1.073 140 L CA 1.539 56.371 54.840 -0.013 0.000 0.753 140 L CB -0.614 41.439 42.059 -0.009 0.000 0.890 140 L HN 0.257 nan 8.230 nan 0.000 0.432 141 Q N -0.403 119.390 119.800 -0.011 0.000 2.248 141 Q HA -0.181 4.157 4.340 -0.003 0.000 0.208 141 Q C 2.328 178.318 176.000 -0.016 0.000 0.984 141 Q CA 1.689 57.486 55.803 -0.011 0.000 0.875 141 Q CB -0.342 28.390 28.738 -0.011 0.000 0.910 141 Q HN 0.420 nan 8.270 nan 0.000 0.433 142 S N 0.265 115.953 115.700 -0.021 0.000 2.370 142 S HA -0.166 4.302 4.470 -0.003 0.000 0.226 142 S C 1.323 175.900 174.600 -0.037 0.000 1.033 142 S CA 1.247 59.430 58.200 -0.029 0.000 1.011 142 S CB -0.984 62.199 63.200 -0.027 0.000 0.852 142 S HN 0.744 nan 8.310 nan 0.000 0.457 143 T N -0.429 114.110 114.554 -0.026 0.000 2.589 143 T HA -0.013 4.335 4.350 -0.003 0.000 0.342 143 T C 0.883 175.604 174.700 0.035 0.000 1.044 143 T CA 0.497 62.590 62.100 -0.013 0.000 1.020 143 T CB 0.163 69.029 68.868 -0.003 0.000 1.070 143 T HN 0.475 nan 8.240 nan 0.000 0.524 144 H N 0.079 119.106 119.070 -0.071 0.000 2.368 144 H HA 0.164 4.718 4.556 -0.003 0.000 0.311 144 H C 2.118 177.420 175.328 -0.043 0.000 1.042 144 H CA 0.495 56.506 56.048 -0.061 0.000 1.377 144 H CB 0.289 30.018 29.762 -0.054 0.000 1.473 144 H HN 0.756 nan 8.280 nan 0.000 0.593 145 N N 0.789 119.477 118.700 -0.020 0.000 2.463 145 N HA -0.018 4.721 4.740 -0.003 0.000 0.183 145 N C 1.130 176.619 175.510 -0.035 0.000 1.064 145 N CA 0.106 53.097 53.050 -0.097 0.000 0.879 145 N CB 0.217 38.597 38.487 -0.179 0.000 1.148 145 N HN 0.279 nan 8.380 nan 0.000 0.451 146 L N 1.287 122.503 121.223 -0.012 0.000 2.821 146 L HA 0.107 4.446 4.340 -0.003 0.000 0.254 146 L C 1.698 178.565 176.870 -0.005 0.000 1.151 146 L CA 0.066 54.902 54.840 -0.008 0.000 0.937 146 L CB -0.266 41.789 42.059 -0.006 0.000 1.141 146 L HN -0.015 nan 8.230 nan 0.000 0.425 147 K N 1.335 121.734 120.400 -0.002 0.000 2.009 147 K HA -0.130 4.188 4.320 -0.003 0.000 0.210 147 K C 0.602 177.201 176.600 -0.002 0.000 1.049 147 K CA 1.391 57.679 56.287 0.001 0.000 0.929 147 K CB -0.255 32.249 32.500 0.006 0.000 0.714 147 K HN 0.432 nan 8.250 nan 0.000 0.440 148 N N 0.662 119.360 118.700 -0.003 0.000 2.761 148 N HA 0.104 4.842 4.740 -0.003 0.000 0.317 148 N C -0.862 174.647 175.510 -0.002 0.000 1.546 148 N CA -0.101 52.948 53.050 -0.002 0.000 1.015 148 N CB 0.939 39.425 38.487 -0.002 0.000 1.343 148 N HN -0.077 nan 8.380 nan 0.000 0.504 149 S N -0.380 115.318 115.700 -0.002 0.000 2.626 149 S HA 0.338 4.806 4.470 -0.003 0.000 0.257 149 S C 0.446 175.047 174.600 0.001 0.000 1.288 149 S CA -0.534 57.665 58.200 -0.002 0.000 0.980 149 S CB 0.560 63.758 63.200 -0.003 0.000 0.975 149 S HN 0.246 nan 8.310 nan 0.000 0.577 150 S N 0.924 116.626 115.700 0.002 0.000 2.457 150 S HA 0.483 4.951 4.470 -0.003 0.000 0.289 150 S C -0.375 174.227 174.600 0.004 0.000 1.163 150 S CA -0.554 57.648 58.200 0.002 0.000 1.078 150 S CB 0.117 63.317 63.200 0.001 0.000 0.987 150 S HN 0.442 nan 8.310 nan 0.000 0.482 151 I N 3.807 124.379 120.570 0.005 0.000 2.354 151 I HA 0.416 4.585 4.170 -0.003 0.000 0.286 151 I C -0.721 175.399 176.117 0.005 0.000 1.007 151 I CA -0.319 60.986 61.300 0.007 0.000 1.167 151 I CB 0.811 38.817 38.000 0.010 0.000 1.320 151 I HN 0.438 nan 8.210 nan 0.000 0.458 152 I N 8.521 129.092 120.570 0.002 0.000 2.355 152 I HA 0.293 4.462 4.170 -0.003 0.000 0.288 152 I C -2.100 174.017 176.117 0.001 0.000 0.999 152 I CA -1.803 59.491 61.300 -0.011 0.000 1.163 152 I CB 1.855 39.835 38.000 -0.033 0.000 1.316 152 I HN 0.316 nan 8.210 nan 0.000 0.454 153 P HA 0.223 nan 4.420 nan 0.000 0.238 153 P C -0.252 177.071 177.300 0.039 0.000 1.794 153 P CA 0.121 63.241 63.100 0.035 0.000 1.088 153 P CB 0.530 32.261 31.700 0.053 0.000 1.923 154 I N 0.664 121.245 120.570 0.020 0.000 2.797 154 I HA 0.342 4.511 4.170 -0.003 0.000 0.310 154 I C 0.464 176.613 176.117 0.053 0.000 0.990 154 I CA -0.335 60.975 61.300 0.017 0.000 1.228 154 I CB 1.782 39.775 38.000 -0.012 0.000 1.406 154 I HN 0.167 nan 8.210 nan 0.000 0.534 155 S N 2.695 118.437 115.700 0.070 0.000 2.823 155 S HA 0.813 5.281 4.470 -0.003 0.000 0.316 155 S C 0.225 174.864 174.600 0.064 0.000 1.116 155 S CA 0.089 58.333 58.200 0.072 0.000 0.911 155 S CB 1.617 64.873 63.200 0.092 0.000 1.276 155 S HN 0.764 nan 8.310 nan 0.000 0.565 156 A N 1.194 124.050 122.820 0.059 0.000 2.083 156 A HA 0.389 4.707 4.320 -0.003 0.000 0.209 156 A C 1.575 179.190 177.584 0.053 0.000 1.969 156 A CA -0.035 52.036 52.037 0.055 0.000 0.933 156 A CB -0.617 18.416 19.000 0.056 0.000 1.304 156 A HN 0.646 nan 8.150 nan 0.000 0.621 157 K N 0.683 121.110 120.400 0.046 0.000 2.286 157 K HA -0.086 4.232 4.320 -0.003 0.000 0.203 157 K C 1.642 178.270 176.600 0.047 0.000 1.045 157 K CA 1.839 58.150 56.287 0.040 0.000 0.935 157 K CB -0.636 31.882 32.500 0.030 0.000 0.737 157 K HN 0.567 nan 8.250 nan 0.000 0.460 158 T N -1.473 113.118 114.554 0.062 0.000 3.207 158 T HA 0.195 4.543 4.350 -0.003 0.000 0.229 158 T C 1.343 176.103 174.700 0.100 0.000 0.999 158 T CA 1.272 63.422 62.100 0.084 0.000 1.386 158 T CB -0.115 68.823 68.868 0.117 0.000 1.130 158 T HN 0.369 nan 8.240 nan 0.000 0.435 159 G N 0.922 109.790 108.800 0.113 0.000 2.201 159 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.212 159 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.212 159 G C 0.130 175.099 174.900 0.115 0.000 0.994 159 G CA -0.162 44.993 45.100 0.092 0.000 0.644 159 G HN 0.500 nan 8.290 nan 0.000 0.508 160 F N 2.078 122.041 119.950 0.021 0.000 2.607 160 F HA 0.416 4.943 4.527 0.001 0.000 0.374 160 F C 1.510 177.324 175.800 0.024 0.000 1.104 160 F CA 1.930 59.942 58.000 0.021 0.000 1.296 160 F CB 0.815 39.825 39.000 0.017 0.000 1.085 160 F HN 1.156 nan 8.300 nan 0.000 0.584 161 G N 3.384 111.632 108.800 -0.919 0.000 2.376 161 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.208 161 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.208 161 G C 0.948 175.659 174.900 -0.315 0.000 1.032 161 G CA -0.081 44.585 45.100 -0.723 0.000 0.641 161 G HN 0.781 nan 8.290 nan 0.000 0.503 162 V N 2.636 122.449 119.914 -0.167 0.000 2.311 162 V HA -0.301 3.817 4.120 -0.003 0.000 0.259 162 V C 2.655 178.710 176.094 -0.066 0.000 1.086 162 V CA 3.122 65.383 62.300 -0.066 0.000 1.078 162 V CB -0.669 31.145 31.823 -0.014 0.000 0.668 162 V HN 0.704 nan 8.190 nan 0.000 0.452 163 D N 0.202 120.546 120.400 -0.093 0.000 2.003 163 D HA -0.204 4.434 4.640 -0.003 0.000 0.251 163 D C 1.834 178.092 176.300 -0.069 0.000 1.063 163 D CA 1.517 55.481 54.000 -0.059 0.000 0.968 163 D CB -0.677 40.096 40.800 -0.045 0.000 1.349 163 D HN 0.517 nan 8.370 nan 0.000 0.514 164 E N 0.915 121.051 120.200 -0.106 0.000 2.200 164 E HA -0.230 4.118 4.350 -0.003 0.000 0.211 164 E C 2.131 178.694 176.600 -0.062 0.000 1.048 164 E CA 0.826 57.178 56.400 -0.081 0.000 0.851 164 E CB -0.648 28.979 29.700 -0.122 0.000 0.747 164 E HN 0.353 nan 8.360 nan 0.000 0.462 165 L N 0.940 122.111 121.223 -0.086 0.000 1.932 165 L HA -0.271 4.067 4.340 -0.003 0.000 0.217 165 L C 2.464 179.329 176.870 -0.008 0.000 1.077 165 L CA 2.209 57.021 54.840 -0.047 0.000 0.765 165 L CB -0.338 41.688 42.059 -0.054 0.000 0.888 165 L HN 0.112 nan 8.230 nan 0.000 0.433 166 K N -0.356 120.046 120.400 0.004 0.000 2.228 166 K HA -0.249 4.069 4.320 -0.003 0.000 0.205 166 K C 1.573 178.198 176.600 0.042 0.000 1.045 166 K CA 2.064 58.374 56.287 0.038 0.000 0.931 166 K CB -0.209 32.313 32.500 0.036 0.000 0.727 166 K HN 0.500 nan 8.250 nan 0.000 0.458 167 N N 0.895 119.608 118.700 0.022 0.000 2.251 167 N HA -0.113 4.625 4.740 -0.003 0.000 0.181 167 N C 1.697 177.225 175.510 0.030 0.000 1.019 167 N CA 0.624 53.693 53.050 0.031 0.000 0.862 167 N CB -0.359 38.138 38.487 0.017 0.000 0.992 167 N HN 0.143 nan 8.380 nan 0.000 0.429 168 L N 2.007 123.237 121.223 0.011 0.000 2.079 168 L HA -0.061 4.277 4.340 -0.003 0.000 0.210 168 L C 1.922 178.799 176.870 0.011 0.000 1.081 168 L CA 1.204 56.049 54.840 0.007 0.000 0.752 168 L CB -0.800 41.255 42.059 -0.006 0.000 0.896 168 L HN 0.092 nan 8.230 nan 0.000 0.433 169 I N -0.495 120.083 120.570 0.013 0.000 2.076 169 I HA -0.360 3.808 4.170 -0.003 0.000 0.237 169 I C 2.507 178.617 176.117 -0.012 0.000 1.059 169 I CA 1.123 62.421 61.300 -0.003 0.000 1.317 169 I CB -0.416 37.595 38.000 0.018 0.000 1.037 169 I HN 0.150 nan 8.210 nan 0.000 0.398 170 I N 0.933 121.537 120.570 0.057 0.000 2.091 170 I HA -0.282 3.887 4.170 -0.003 0.000 0.239 170 I C 2.716 178.903 176.117 0.117 0.000 1.061 170 I CA 1.993 63.388 61.300 0.159 0.000 1.317 170 I CB -2.032 36.093 38.000 0.208 0.000 1.031 170 I HN 0.293 nan 8.210 nan 0.000 0.401 171 T N 0.875 115.475 114.554 0.076 0.000 2.620 171 T HA -0.244 4.104 4.350 -0.003 0.000 0.267 171 T C 1.902 176.628 174.700 0.044 0.000 1.044 171 T CA 2.560 64.693 62.100 0.056 0.000 1.161 171 T CB -0.696 68.192 68.868 0.035 0.000 0.862 171 T HN 0.389 nan 8.240 nan 0.000 0.438 172 T N 1.935 116.501 114.554 0.019 0.000 2.708 172 T HA 0.030 4.378 4.350 -0.003 0.000 0.266 172 T C 2.040 176.733 174.700 -0.011 0.000 1.037 172 T CA 0.987 63.087 62.100 0.000 0.000 1.146 172 T CB -0.491 68.368 68.868 -0.016 0.000 0.865 172 T HN 0.205 nan 8.240 nan 0.000 0.435 173 L N 1.098 122.286 121.223 -0.057 0.000 2.027 173 L HA -0.112 4.227 4.340 -0.003 0.000 0.206 173 L C 2.597 179.517 176.870 0.083 0.000 1.074 173 L CA 1.016 55.785 54.840 -0.118 0.000 0.745 173 L CB -0.550 41.150 42.059 -0.599 0.000 0.898 173 L HN 0.220 nan 8.230 nan 0.000 0.433 174 N N 0.107 118.914 118.700 0.180 0.000 2.022 174 N HA -0.179 4.559 4.740 -0.003 0.000 0.194 174 N C 1.550 177.120 175.510 0.099 0.000 1.057 174 N CA 1.534 54.696 53.050 0.186 0.000 0.849 174 N CB -0.865 37.714 38.487 0.153 0.000 1.044 174 N HN 0.303 nan 8.380 nan 0.000 0.424 175 N N 1.511 120.252 118.700 0.067 0.000 2.037 175 N HA -0.128 4.610 4.740 -0.003 0.000 0.196 175 N C 0.536 176.067 175.510 0.036 0.000 1.034 175 N CA 0.915 53.990 53.050 0.043 0.000 0.861 175 N CB -0.667 37.838 38.487 0.030 0.000 1.039 175 N HN 0.267 nan 8.380 nan 0.000 0.427 176 A N 2.045 124.883 122.820 0.031 0.000 2.476 176 A HA 0.095 4.414 4.320 -0.003 0.000 0.275 176 A C -0.017 177.590 177.584 0.038 0.000 1.133 176 A CA -0.129 51.923 52.037 0.024 0.000 0.797 176 A CB -0.323 18.684 19.000 0.013 0.000 1.081 176 A HN 0.243 nan 8.150 nan 0.000 0.510 177 E N 1.735 121.956 120.200 0.036 0.000 2.414 177 E HA 0.171 4.520 4.350 -0.003 0.000 0.263 177 E C -0.449 176.178 176.600 0.046 0.000 1.000 177 E CA 0.246 56.671 56.400 0.043 0.000 0.914 177 E CB 0.642 30.361 29.700 0.032 0.000 0.948 177 E HN 0.458 nan 8.360 nan 0.000 0.444 178 I N 4.996 125.602 120.570 0.059 0.000 2.437 178 I HA 0.289 4.457 4.170 -0.003 0.000 0.279 178 I C -0.759 175.388 176.117 0.051 0.000 1.028 178 I CA -0.518 60.818 61.300 0.061 0.000 1.142 178 I CB 0.325 38.378 38.000 0.087 0.000 1.266 178 I HN 0.391 nan 8.210 nan 0.000 0.461 179 I N 7.082 127.675 120.570 0.039 0.000 2.498 179 I HA 0.491 4.659 4.170 -0.003 0.000 0.290 179 I C 0.060 176.193 176.117 0.026 0.000 1.032 179 I CA -0.455 60.863 61.300 0.030 0.000 1.073 179 I CB 1.776 39.791 38.000 0.024 0.000 1.251 179 I HN 0.471 nan 8.210 nan 0.000 0.426 180 R N 3.546 124.058 120.500 0.020 0.000 2.621 180 R HA 0.468 4.806 4.340 -0.003 0.000 0.284 180 R C -0.988 175.314 176.300 0.002 0.000 0.998 180 R CA -0.745 55.364 56.100 0.014 0.000 0.895 180 R CB 1.324 31.635 30.300 0.018 0.000 1.195 180 R HN 0.653 nan 8.270 nan 0.000 0.450 181 N N 1.561 120.257 118.700 -0.008 0.000 2.406 181 N HA 0.001 4.739 4.740 -0.003 0.000 0.265 181 N C -0.467 175.027 175.510 -0.026 0.000 1.203 181 N CA 0.051 53.086 53.050 -0.025 0.000 0.945 181 N CB 0.721 39.181 38.487 -0.045 0.000 1.165 181 N HN 0.558 nan 8.380 nan 0.000 0.485 182 T N 2.330 116.873 114.554 -0.019 0.000 3.105 182 T HA 0.017 4.366 4.350 -0.003 0.000 0.253 182 T C 0.773 175.463 174.700 -0.017 0.000 1.047 182 T CA 0.082 62.177 62.100 -0.008 0.000 0.944 182 T CB 0.070 68.936 68.868 -0.003 0.000 1.016 182 T HN 0.597 nan 8.240 nan 0.000 0.544 183 E N 2.217 122.393 120.200 -0.039 0.000 2.585 183 E HA 0.153 4.501 4.350 -0.003 0.000 0.206 183 E C -0.110 176.429 176.600 -0.101 0.000 1.007 183 E CA -0.320 56.051 56.400 -0.047 0.000 1.028 183 E CB 0.319 29.997 29.700 -0.037 0.000 1.087 183 E HN 0.417 nan 8.360 nan 0.000 0.455 184 S N -0.606 115.005 115.700 -0.149 0.000 2.566 184 S HA 0.377 4.845 4.470 -0.003 0.000 0.298 184 S C -0.054 174.391 174.600 -0.258 0.000 1.083 184 S CA -0.998 56.982 58.200 -0.367 0.000 0.978 184 S CB 0.458 63.370 63.200 -0.481 0.000 1.073 184 S HN 0.205 nan 8.310 nan 0.000 0.491 185 Y N -0.132 120.206 120.300 0.063 0.000 2.812 185 Y HA 0.302 4.850 4.550 -0.003 0.000 0.348 185 Y C 0.296 176.286 175.900 0.149 0.000 1.274 185 Y CA -1.423 56.732 58.100 0.092 0.000 1.489 185 Y CB -0.181 38.316 38.460 0.062 0.000 1.348 185 Y HN 0.582 nan 8.280 nan 0.000 0.646 186 F N 2.541 122.598 119.950 0.179 0.000 2.518 186 F HA 0.137 4.662 4.527 -0.003 0.000 0.375 186 F C 0.235 176.115 175.800 0.134 0.000 1.097 186 F CA -0.714 57.348 58.000 0.103 0.000 1.108 186 F CB -0.111 38.926 39.000 0.061 0.000 1.078 186 F HN 0.445 nan 8.300 nan 0.000 0.564 187 K N 7.106 127.382 120.400 -0.206 0.000 3.000 187 K HA 0.179 4.497 4.320 -0.003 0.000 0.239 187 K C -0.001 176.345 176.600 -0.423 0.000 1.269 187 K CA -0.175 56.003 56.287 -0.182 0.000 1.220 187 K CB 0.308 32.784 32.500 -0.040 0.000 1.645 187 K HN 0.582 nan 8.250 nan 0.000 0.423 188 M N 3.701 122.840 119.600 -0.768 0.000 2.080 188 M HA 0.286 4.765 4.480 -0.003 0.000 0.350 188 M C -2.524 173.611 176.300 -0.276 0.000 1.173 188 M CA -1.952 52.967 55.300 -0.636 0.000 1.052 188 M CB 0.975 33.010 32.600 -0.942 0.000 1.577 188 M HN 0.020 nan 8.290 nan 0.000 0.455 189 P HA 0.240 nan 4.420 nan 0.000 0.278 189 P C -1.478 175.780 177.300 -0.069 0.000 1.238 189 P CA -0.506 62.535 63.100 -0.097 0.000 0.794 189 P CB 1.047 32.704 31.700 -0.072 0.000 0.955 190 L N 3.022 124.207 121.223 -0.063 0.000 2.296 190 L HA 0.319 4.657 4.340 -0.003 0.000 0.286 190 L C 0.971 177.815 176.870 -0.042 0.000 1.023 190 L CA 0.498 55.312 54.840 -0.043 0.000 0.812 190 L CB 0.752 42.772 42.059 -0.066 0.000 1.223 190 L HN 0.258 nan 8.230 nan 0.000 0.421 191 D N -0.544 119.840 120.400 -0.027 0.000 2.943 191 D HA 0.090 4.728 4.640 -0.003 0.000 0.282 191 D C 0.094 176.301 176.300 -0.155 0.000 1.148 191 D CA 0.734 54.664 54.000 -0.116 0.000 1.006 191 D CB 0.286 40.990 40.800 -0.159 0.000 1.168 191 D HN 0.378 nan 8.370 nan 0.000 0.450 192 H N 0.400 119.551 119.070 0.136 0.000 2.594 192 H HA 0.679 5.233 4.556 -0.003 0.000 0.304 192 H C -0.674 174.791 175.328 0.228 0.000 1.068 192 H CA -0.529 55.654 56.048 0.225 0.000 1.308 192 H CB 1.060 31.013 29.762 0.319 0.000 1.409 192 H HN 0.031 nan 8.280 nan 0.000 0.460 193 A N 5.227 128.220 122.820 0.288 0.000 2.287 193 A HA 0.631 4.949 4.320 -0.003 0.000 0.317 193 A C -0.879 176.841 177.584 0.227 0.000 1.220 193 A CA -0.667 51.430 52.037 0.099 0.000 0.835 193 A CB 0.143 19.182 19.000 0.065 0.000 1.180 193 A HN 0.594 nan 8.150 nan 0.000 0.500 194 F N 1.325 121.321 119.950 0.076 0.000 2.631 194 F HA 0.875 5.400 4.527 -0.003 0.000 0.308 194 F C -3.089 172.738 175.800 0.045 0.000 1.097 194 F CA -2.542 55.493 58.000 0.057 0.000 0.952 194 F CB 1.996 41.025 39.000 0.050 0.000 1.307 194 F HN 0.305 nan 8.300 nan 0.000 0.450 195 P HA 0.586 nan 4.420 nan 0.000 0.296 195 P C -1.513 175.867 177.300 0.133 0.000 1.310 195 P CA -0.388 62.762 63.100 0.085 0.000 0.900 195 P CB 3.053 34.792 31.700 0.065 0.000 1.111 196 I N 2.796 123.416 120.570 0.084 0.000 2.466 196 I HA 0.249 4.418 4.170 -0.003 0.000 0.289 196 I C 1.348 177.495 176.117 0.050 0.000 1.026 196 I CA -0.894 60.460 61.300 0.089 0.000 1.078 196 I CB 2.102 40.166 38.000 0.106 0.000 1.249 196 I HN 0.192 nan 8.210 nan 0.000 0.429 197 K N 4.753 125.180 120.400 0.045 0.000 2.152 197 K HA -0.036 4.282 4.320 -0.003 0.000 0.206 197 K C 1.422 178.036 176.600 0.024 0.000 1.048 197 K CA 1.771 58.076 56.287 0.030 0.000 0.933 197 K CB -0.629 31.887 32.500 0.027 0.000 0.721 197 K HN 0.798 nan 8.250 nan 0.000 0.447 198 G N -0.085 108.732 108.800 0.027 0.000 2.887 198 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.189 198 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.189 198 G C -0.095 174.814 174.900 0.015 0.000 1.467 198 G CA 0.842 45.955 45.100 0.022 0.000 0.818 198 G HN 0.518 nan 8.290 nan 0.000 0.641 199 A N -0.919 121.909 122.820 0.013 0.000 2.292 199 A HA 0.623 4.941 4.320 -0.003 0.000 0.319 199 A C 1.478 179.060 177.584 -0.004 0.000 1.206 199 A CA 0.700 52.739 52.037 0.003 0.000 0.835 199 A CB 0.505 19.505 19.000 0.001 0.000 1.164 199 A HN 1.875 nan 8.150 nan 0.000 0.505 200 G N 2.337 111.132 108.800 -0.008 0.000 2.928 200 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.329 200 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.329 200 G C 0.554 175.439 174.900 -0.026 0.000 1.006 200 G CA 1.587 46.678 45.100 -0.015 0.000 0.883 200 G HN 1.478 nan 8.290 nan 0.000 0.946 201 T N -0.840 113.682 114.554 -0.053 0.000 2.956 201 T HA 0.524 4.872 4.350 -0.003 0.000 0.312 201 T C -0.367 174.226 174.700 -0.178 0.000 1.151 201 T CA -0.442 61.599 62.100 -0.098 0.000 1.024 201 T CB 2.554 71.369 68.868 -0.088 0.000 1.140 201 T HN 0.517 nan 8.240 nan 0.000 0.473 202 V N 2.779 122.489 119.914 -0.339 0.000 2.785 202 V HA 0.677 4.795 4.120 -0.003 0.000 0.300 202 V C 0.043 175.752 176.094 -0.642 0.000 1.062 202 V CA -0.312 61.676 62.300 -0.520 0.000 1.029 202 V CB 1.573 32.915 31.823 -0.802 0.000 1.024 202 V HN 0.721 nan 8.190 nan 0.000 0.477 203 V N 2.183 121.867 119.914 -0.383 0.000 3.167 203 V HA 0.762 4.880 4.120 -0.003 0.000 0.310 203 V C -0.376 175.685 176.094 -0.055 0.000 1.207 203 V CA -0.485 61.678 62.300 -0.230 0.000 1.059 203 V CB 2.863 34.627 31.823 -0.098 0.000 1.079 203 V HN 0.956 nan 8.190 nan 0.000 0.446 204 T N 0.489 115.085 114.554 0.070 0.000 3.097 204 T HA 0.766 5.114 4.350 -0.003 0.000 0.332 204 T C -0.495 174.284 174.700 0.132 0.000 1.269 204 T CA -0.209 61.992 62.100 0.167 0.000 1.076 204 T CB 1.739 70.821 68.868 0.356 0.000 1.209 204 T HN 1.451 nan 8.240 nan 0.000 0.474 205 G N 1.096 109.957 108.800 0.101 0.000 2.402 205 G HA2 0.443 4.401 3.960 -0.003 0.000 0.301 205 G HA3 0.443 4.401 3.960 -0.003 0.000 0.301 205 G C -0.925 173.995 174.900 0.032 0.000 1.615 205 G CA -0.794 44.340 45.100 0.056 0.000 0.889 205 G HN 0.677 nan 8.290 nan 0.000 0.647 206 T N 2.348 116.912 114.554 0.017 0.000 2.814 206 T HA 0.363 4.711 4.350 -0.003 0.000 0.297 206 T C 1.267 175.945 174.700 -0.036 0.000 0.956 206 T CA 0.101 62.209 62.100 0.013 0.000 1.123 206 T CB 0.373 69.250 68.868 0.015 0.000 0.902 206 T HN 0.420 nan 8.240 nan 0.000 0.528 207 I N 3.545 124.092 120.570 -0.037 0.000 2.710 207 I HA -0.019 4.150 4.170 -0.003 0.000 0.286 207 I C 1.673 177.723 176.117 -0.112 0.000 1.181 207 I CA -0.142 61.066 61.300 -0.154 0.000 1.430 207 I CB 0.340 38.297 38.000 -0.071 0.000 1.367 207 I HN 0.638 nan 8.210 nan 0.000 0.577 208 N N 4.578 123.183 118.700 -0.158 0.000 2.220 208 N HA 0.033 4.771 4.740 -0.003 0.000 0.182 208 N C -0.285 175.189 175.510 -0.061 0.000 1.023 208 N CA 1.346 54.347 53.050 -0.083 0.000 0.856 208 N CB 0.381 38.824 38.487 -0.073 0.000 0.997 208 N HN 0.555 nan 8.380 nan 0.000 0.429 209 K N -2.230 118.116 120.400 -0.090 0.000 2.578 209 K HA 0.545 4.863 4.320 -0.003 0.000 0.287 209 K C -0.672 175.908 176.600 -0.032 0.000 1.010 209 K CA -0.537 55.716 56.287 -0.057 0.000 0.889 209 K CB 1.778 34.235 32.500 -0.072 0.000 1.514 209 K HN 0.200 nan 8.250 nan 0.000 0.424 210 G N 0.461 109.258 108.800 -0.005 0.000 2.855 210 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.352 210 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.352 210 G C -0.411 174.597 174.900 0.180 0.000 1.415 210 G CA -0.139 45.001 45.100 0.066 0.000 0.871 210 G HN 0.748 nan 8.290 nan 0.000 0.543 211 I N -3.452 117.235 120.570 0.196 0.000 3.294 211 I HA 0.943 5.112 4.170 -0.003 0.000 0.311 211 I C -0.215 175.904 176.117 0.004 0.000 1.111 211 I CA -1.514 59.875 61.300 0.148 0.000 0.976 211 I CB 1.951 39.971 38.000 0.033 0.000 1.260 211 I HN 1.169 nan 8.210 nan 0.000 0.474 212 V N 1.298 121.096 119.914 -0.194 0.000 2.891 212 V HA 0.510 4.628 4.120 -0.003 0.000 0.304 212 V C -1.283 174.658 176.094 -0.255 0.000 1.171 212 V CA -0.421 61.601 62.300 -0.463 0.000 0.943 212 V CB 2.372 33.529 31.823 -1.111 0.000 1.037 212 V HN 0.850 nan 8.190 nan 0.000 0.427 213 K N 4.166 124.439 120.400 -0.211 0.000 2.267 213 K HA 0.713 5.032 4.320 -0.003 0.000 0.246 213 K C -0.951 175.575 176.600 -0.123 0.000 0.954 213 K CA -0.871 55.339 56.287 -0.129 0.000 0.824 213 K CB 2.404 34.851 32.500 -0.088 0.000 1.167 213 K HN 0.520 nan 8.250 nan 0.000 0.431 214 V N 1.561 121.425 119.914 -0.083 0.000 2.673 214 V HA 0.142 4.260 4.120 -0.003 0.000 0.303 214 V C 0.970 177.028 176.094 -0.059 0.000 1.046 214 V CA 1.039 63.299 62.300 -0.066 0.000 1.126 214 V CB 0.525 32.323 31.823 -0.040 0.000 0.934 214 V HN 1.026 nan 8.190 nan 0.000 0.487 215 G N 3.687 112.453 108.800 -0.056 0.000 2.417 215 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.291 215 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.291 215 G C -0.497 174.372 174.900 -0.051 0.000 1.094 215 G CA -0.025 45.048 45.100 -0.045 0.000 1.146 215 G HN 0.726 nan 8.290 nan 0.000 0.519 216 D N -0.431 119.929 120.400 -0.066 0.000 2.497 216 D HA 0.517 5.155 4.640 -0.003 0.000 0.243 216 D C 0.017 176.287 176.300 -0.050 0.000 1.039 216 D CA -0.692 53.268 54.000 -0.066 0.000 1.052 216 D CB 0.779 41.516 40.800 -0.105 0.000 1.344 216 D HN 0.033 nan 8.370 nan 0.000 0.553 217 E N 1.051 121.229 120.200 -0.036 0.000 2.026 217 E HA 0.252 4.600 4.350 -0.003 0.000 0.253 217 E C -0.147 176.451 176.600 -0.004 0.000 1.056 217 E CA -0.163 56.226 56.400 -0.018 0.000 0.927 217 E CB 0.198 29.892 29.700 -0.011 0.000 1.172 217 E HN 0.305 nan 8.360 nan 0.000 0.445 218 L N 1.303 122.525 121.223 -0.000 0.000 2.567 218 L HA 0.413 4.752 4.340 -0.003 0.000 0.238 218 L C 0.547 177.435 176.870 0.029 0.000 1.168 218 L CA -0.369 54.494 54.840 0.039 0.000 0.817 218 L CB 0.709 42.802 42.059 0.058 0.000 1.409 218 L HN 0.115 nan 8.230 nan 0.000 0.502 219 K N -0.046 120.379 120.400 0.041 0.000 2.619 219 K HA 0.290 4.608 4.320 -0.003 0.000 0.251 219 K C -1.615 174.982 176.600 -0.005 0.000 0.987 219 K CA -0.540 55.751 56.287 0.007 0.000 0.844 219 K CB 1.842 34.337 32.500 -0.007 0.000 1.237 219 K HN 0.236 nan 8.250 nan 0.000 0.447 220 V N 7.102 127.002 119.914 -0.023 0.000 2.287 220 V HA 0.031 4.149 4.120 -0.003 0.000 0.246 220 V C 1.700 177.760 176.094 -0.057 0.000 1.165 220 V CA 0.014 62.284 62.300 -0.050 0.000 1.088 220 V CB -0.130 31.657 31.823 -0.060 0.000 1.242 220 V HN 0.860 nan 8.190 nan 0.000 0.497 221 L N 5.631 126.820 121.223 -0.057 0.000 2.081 221 L HA -0.117 4.221 4.340 -0.003 0.000 0.212 221 L C 0.268 177.107 176.870 -0.052 0.000 1.080 221 L CA 1.637 56.445 54.840 -0.053 0.000 0.754 221 L CB -1.413 40.615 42.059 -0.052 0.000 0.893 221 L HN 0.531 nan 8.230 nan 0.000 0.433 222 P HA -0.167 nan 4.420 nan 0.000 0.226 222 P C 1.205 178.492 177.300 -0.020 0.000 1.146 222 P CA 1.596 64.659 63.100 -0.060 0.000 0.773 222 P CB 0.058 31.658 31.700 -0.167 0.000 0.772 223 I N -6.084 114.468 120.570 -0.030 0.000 4.578 223 I HA 0.360 4.528 4.170 -0.003 0.000 0.312 223 I C -0.215 175.894 176.117 -0.013 0.000 1.224 223 I CA 0.183 61.478 61.300 -0.009 0.000 1.318 223 I CB -0.029 37.968 38.000 -0.006 0.000 1.388 223 I HN -0.193 nan 8.210 nan 0.000 0.461 224 N N 1.530 120.216 118.700 -0.024 0.000 3.050 224 N HA -0.130 4.608 4.740 -0.003 0.000 0.249 224 N C -0.953 174.545 175.510 -0.019 0.000 1.096 224 N CA 0.526 53.562 53.050 -0.024 0.000 0.669 224 N CB -1.388 37.086 38.487 -0.021 0.000 1.013 224 N HN 0.614 nan 8.380 nan 0.000 0.569 225 M N 1.007 120.595 119.600 -0.021 0.000 2.243 225 M HA 0.394 4.872 4.480 -0.003 0.000 0.324 225 M C -0.518 175.773 176.300 -0.015 0.000 1.031 225 M CA -0.526 54.764 55.300 -0.017 0.000 0.949 225 M CB 1.501 34.091 32.600 -0.016 0.000 1.615 225 M HN 0.216 nan 8.290 nan 0.000 0.430 226 S N 2.304 117.996 115.700 -0.013 0.000 2.438 226 S HA 0.606 5.074 4.470 -0.003 0.000 0.293 226 S C -0.194 174.399 174.600 -0.011 0.000 1.141 226 S CA -0.660 57.533 58.200 -0.011 0.000 1.080 226 S CB 0.810 64.004 63.200 -0.011 0.000 0.978 226 S HN 0.736 nan 8.310 nan 0.000 0.479 227 T N 0.599 115.147 114.554 -0.011 0.000 2.901 227 T HA 0.667 5.015 4.350 -0.003 0.000 0.293 227 T C -1.218 173.471 174.700 -0.018 0.000 1.084 227 T CA -1.216 60.875 62.100 -0.014 0.000 1.008 227 T CB 1.073 69.931 68.868 -0.016 0.000 1.170 227 T HN 0.195 nan 8.240 nan 0.000 0.509 228 K N 1.657 122.045 120.400 -0.021 0.000 2.240 228 K HA 0.571 4.889 4.320 -0.003 0.000 0.271 228 K C -0.406 176.175 176.600 -0.032 0.000 1.018 228 K CA -0.664 55.607 56.287 -0.028 0.000 0.874 228 K CB 1.220 33.706 32.500 -0.024 0.000 1.098 228 K HN 0.574 nan 8.250 nan 0.000 0.458 229 V N 4.745 124.631 119.914 -0.047 0.000 2.681 229 V HA -0.112 4.006 4.120 -0.003 0.000 0.306 229 V C 1.706 177.777 176.094 -0.038 0.000 1.077 229 V CA 0.308 62.577 62.300 -0.052 0.000 1.224 229 V CB 0.405 32.173 31.823 -0.090 0.000 0.879 229 V HN 0.679 nan 8.190 nan 0.000 0.494 230 R N 2.189 122.673 120.500 -0.027 0.000 2.051 230 R HA 0.112 4.450 4.340 -0.003 0.000 0.225 230 R C 0.764 177.055 176.300 -0.015 0.000 1.155 230 R CA 1.104 57.194 56.100 -0.017 0.000 0.945 230 R CB 0.123 30.418 30.300 -0.009 0.000 0.840 230 R HN 0.809 nan 8.270 nan 0.000 0.432 231 S N -1.821 113.873 115.700 -0.010 0.000 2.929 231 S HA 0.621 5.090 4.470 -0.003 0.000 0.311 231 S C -0.933 173.666 174.600 -0.002 0.000 1.213 231 S CA -0.624 57.574 58.200 -0.004 0.000 0.908 231 S CB 1.987 65.192 63.200 0.010 0.000 1.287 231 S HN 0.152 nan 8.310 nan 0.000 0.594 232 I N 1.523 122.101 120.570 0.014 0.000 2.828 232 I HA 0.320 4.488 4.170 -0.003 0.000 0.295 232 I C -2.044 174.106 176.117 0.056 0.000 1.459 232 I CA -0.593 60.726 61.300 0.031 0.000 1.015 232 I CB 2.318 40.325 38.000 0.013 0.000 1.345 232 I HN 0.563 nan 8.210 nan 0.000 0.449 233 Q N 5.337 125.183 119.800 0.077 0.000 2.275 233 Q HA 0.326 4.664 4.340 -0.003 0.000 0.258 233 Q C -2.130 173.948 176.000 0.129 0.000 0.960 233 Q CA -0.809 55.051 55.803 0.095 0.000 0.801 233 Q CB 2.338 31.111 28.738 0.059 0.000 1.302 233 Q HN 0.664 nan 8.270 nan 0.000 0.433 234 Y N 3.637 123.963 120.300 0.043 0.000 2.356 234 Y HA 0.441 4.989 4.550 -0.003 0.000 0.334 234 Y C -0.541 175.485 175.900 0.210 0.000 0.958 234 Y CA -0.833 57.316 58.100 0.082 0.000 1.196 234 Y CB 0.540 39.077 38.460 0.128 0.000 1.137 234 Y HN 0.736 nan 8.280 nan 0.000 0.485 235 F N 5.609 125.347 119.950 -0.354 0.000 3.043 235 F HA -0.419 4.106 4.527 -0.003 0.000 0.290 235 F C 0.946 176.692 175.800 -0.090 0.000 0.844 235 F CA 1.209 59.047 58.000 -0.270 0.000 1.184 235 F CB -1.042 37.775 39.000 -0.304 0.000 1.246 235 F HN 0.782 nan 8.300 nan 0.000 0.536 236 K N -2.363 118.057 120.400 0.034 0.000 3.575 236 K HA -0.295 4.024 4.320 -0.003 0.000 0.272 236 K C 0.275 176.924 176.600 0.082 0.000 1.019 236 K CA 1.721 58.038 56.287 0.051 0.000 1.123 236 K CB -1.299 31.235 32.500 0.056 0.000 1.364 236 K HN 0.729 nan 8.250 nan 0.000 0.482 237 E N 2.999 123.275 120.200 0.126 0.000 1.814 237 E HA 0.237 4.586 4.350 -0.003 0.000 0.264 237 E C -0.505 176.166 176.600 0.119 0.000 1.179 237 E CA 0.039 56.509 56.400 0.116 0.000 0.972 237 E CB 0.251 30.029 29.700 0.130 0.000 1.077 237 E HN 0.209 nan 8.360 nan 0.000 0.417 238 S N 3.100 118.849 115.700 0.082 0.000 3.570 238 S HA 0.080 4.548 4.470 -0.003 0.000 0.259 238 S C 1.148 175.782 174.600 0.057 0.000 1.150 238 S CA -0.250 57.992 58.200 0.069 0.000 1.139 238 S CB -1.073 62.156 63.200 0.048 0.000 1.624 238 S HN 0.495 nan 8.310 nan 0.000 0.525 239 V N 0.930 120.886 119.914 0.069 0.000 3.851 239 V HA 0.273 4.391 4.120 -0.003 0.000 0.268 239 V C 1.360 177.463 176.094 0.015 0.000 0.933 239 V CA -0.339 61.985 62.300 0.039 0.000 0.934 239 V CB 0.089 31.933 31.823 0.035 0.000 1.231 239 V HN 0.659 nan 8.190 nan 0.000 0.412 240 M N -0.699 118.897 119.600 -0.006 0.000 2.313 240 M HA 0.424 4.902 4.480 -0.003 0.000 0.273 240 M C 0.421 176.693 176.300 -0.046 0.000 1.049 240 M CA 0.358 55.644 55.300 -0.025 0.000 1.004 240 M CB 0.297 32.881 32.600 -0.026 0.000 1.461 240 M HN 0.963 nan 8.290 nan 0.000 0.514 241 E N -0.509 119.666 120.200 -0.042 0.000 2.442 241 E HA 0.760 5.108 4.350 -0.003 0.000 0.271 241 E C -1.916 174.651 176.600 -0.056 0.000 1.002 241 E CA -0.733 55.630 56.400 -0.061 0.000 0.864 241 E CB 2.620 32.283 29.700 -0.062 0.000 1.573 241 E HN 0.075 nan 8.360 nan 0.000 0.456 242 A N 1.686 124.477 122.820 -0.048 0.000 2.547 242 A HA 0.402 4.720 4.320 -0.003 0.000 0.298 242 A C -1.154 176.441 177.584 0.018 0.000 1.062 242 A CA -0.745 51.262 52.037 -0.050 0.000 0.748 242 A CB 1.172 20.193 19.000 0.034 0.000 1.288 242 A HN 0.445 nan 8.150 nan 0.000 0.396 243 K N 0.814 121.199 120.400 -0.026 0.000 2.525 243 K HA 0.574 4.892 4.320 -0.003 0.000 0.262 243 K C 0.901 177.535 176.600 0.056 0.000 1.049 243 K CA 0.031 56.328 56.287 0.016 0.000 0.961 243 K CB 0.405 32.893 32.500 -0.019 0.000 1.258 243 K HN 0.926 nan 8.250 nan 0.000 0.501 244 A N 0.777 123.619 122.820 0.036 0.000 3.004 244 A HA 0.286 4.604 4.320 -0.003 0.000 0.252 244 A C 0.646 178.240 177.584 0.018 0.000 1.802 244 A CA 0.686 52.737 52.037 0.023 0.000 1.424 244 A CB -1.410 17.594 19.000 0.006 0.000 1.005 244 A HN 0.800 nan 8.150 nan 0.000 0.631 245 G N -0.174 108.644 108.800 0.029 0.000 4.553 245 G HA2 0.129 4.087 3.960 -0.003 0.000 0.222 245 G HA3 0.129 4.087 3.960 -0.003 0.000 0.222 245 G C -0.981 173.966 174.900 0.078 0.000 0.795 245 G CA -0.521 44.603 45.100 0.041 0.000 1.181 245 G HN 0.381 nan 8.290 nan 0.000 0.766 246 D N 0.669 121.116 120.400 0.079 0.000 2.217 246 D HA 0.493 5.131 4.640 -0.003 0.000 0.243 246 D C 0.381 176.790 176.300 0.182 0.000 1.054 246 D CA -0.600 53.491 54.000 0.152 0.000 0.838 246 D CB 1.762 42.547 40.800 -0.026 0.000 1.162 246 D HN 0.107 nan 8.370 nan 0.000 0.472 247 R N 1.803 122.431 120.500 0.213 0.000 2.402 247 R HA 0.208 4.546 4.340 -0.003 0.000 0.331 247 R C -1.287 175.060 176.300 0.078 0.000 1.040 247 R CA -0.008 56.128 56.100 0.060 0.000 0.980 247 R CB -0.282 29.947 30.300 -0.117 0.000 0.967 247 R HN 0.167 nan 8.270 nan 0.000 0.440 248 V N 4.975 124.943 119.914 0.090 0.000 2.293 248 V HA 0.362 4.480 4.120 -0.003 0.000 0.275 248 V C 0.974 177.116 176.094 0.080 0.000 1.021 248 V CA -0.475 61.891 62.300 0.110 0.000 0.815 248 V CB 1.539 33.473 31.823 0.185 0.000 1.025 248 V HN 0.881 nan 8.190 nan 0.000 0.448 249 G N 5.625 114.452 108.800 0.044 0.000 3.741 249 G HA2 0.335 4.294 3.960 -0.003 0.000 0.263 249 G HA3 0.335 4.294 3.960 -0.003 0.000 0.263 249 G C 0.356 175.310 174.900 0.091 0.000 1.175 249 G CA -0.454 44.697 45.100 0.085 0.000 1.642 249 G HN 0.715 nan 8.290 nan 0.000 0.644 250 M N 0.037 119.679 119.600 0.069 0.000 1.801 250 M HA 0.759 5.237 4.480 -0.003 0.000 0.211 250 M C -0.019 176.286 176.300 0.008 0.000 1.304 250 M CA -0.357 54.969 55.300 0.044 0.000 0.912 250 M CB 0.942 33.563 32.600 0.036 0.000 1.257 250 M HN 0.103 nan 8.290 nan 0.000 0.458 251 A N 1.185 124.001 122.820 -0.006 0.000 2.455 251 A HA 0.725 5.043 4.320 -0.003 0.000 0.300 251 A C -0.526 177.039 177.584 -0.031 0.000 1.040 251 A CA -0.935 51.081 52.037 -0.037 0.000 0.697 251 A CB 1.181 20.173 19.000 -0.012 0.000 1.265 251 A HN 0.879 nan 8.150 nan 0.000 0.407 252 I N -1.250 119.295 120.570 -0.043 0.000 3.941 252 I HA 0.876 5.045 4.170 -0.003 0.000 0.253 252 I C -0.673 175.428 176.117 -0.028 0.000 1.212 252 I CA -1.109 60.172 61.300 -0.032 0.000 1.245 252 I CB 1.107 39.090 38.000 -0.029 0.000 1.413 252 I HN 0.613 nan 8.210 nan 0.000 0.491 253 Q N -0.018 119.768 119.800 -0.024 0.000 2.526 253 Q HA 0.592 4.930 4.340 -0.003 0.000 0.238 253 Q C -0.583 175.407 176.000 -0.016 0.000 0.866 253 Q CA 0.320 56.112 55.803 -0.018 0.000 0.801 253 Q CB 0.856 29.585 28.738 -0.014 0.000 1.380 253 Q HN 1.299 nan 8.270 nan 0.000 0.446 254 G N 1.571 110.361 108.800 -0.016 0.000 2.500 254 G HA2 0.339 4.297 3.960 -0.003 0.000 0.227 254 G HA3 0.339 4.297 3.960 -0.003 0.000 0.227 254 G C -1.202 173.690 174.900 -0.013 0.000 1.157 254 G CA -0.040 45.052 45.100 -0.013 0.000 0.945 254 G HN 1.342 nan 8.290 nan 0.000 0.518 255 V N -3.007 116.899 119.914 -0.014 0.000 2.871 255 V HA 0.712 4.830 4.120 -0.003 0.000 0.283 255 V C -1.972 174.117 176.094 -0.008 0.000 1.422 255 V CA -1.300 60.993 62.300 -0.011 0.000 0.943 255 V CB 1.847 33.657 31.823 -0.022 0.000 1.125 255 V HN 0.110 nan 8.190 nan 0.000 0.440 256 D N 3.376 123.777 120.400 0.003 0.000 2.763 256 D HA 0.683 5.321 4.640 -0.003 0.000 0.235 256 D C 0.645 176.957 176.300 0.020 0.000 1.334 256 D CA 0.407 54.412 54.000 0.009 0.000 0.950 256 D CB 1.907 42.712 40.800 0.008 0.000 1.433 256 D HN 1.732 nan 8.370 nan 0.000 0.580 257 A N 3.211 126.047 122.820 0.027 0.000 2.945 257 A HA -0.274 4.044 4.320 -0.003 0.000 0.263 257 A C 0.256 177.867 177.584 0.044 0.000 1.293 257 A CA 2.116 54.175 52.037 0.037 0.000 0.944 257 A CB -1.896 17.122 19.000 0.030 0.000 1.093 257 A HN 0.658 nan 8.150 nan 0.000 0.786 258 K N -3.181 117.249 120.400 0.050 0.000 2.572 258 K HA 0.568 4.886 4.320 -0.003 0.000 0.263 258 K C 0.092 176.736 176.600 0.074 0.000 0.932 258 K CA -0.268 56.060 56.287 0.069 0.000 0.838 258 K CB 0.920 33.449 32.500 0.048 0.000 1.366 258 K HN 0.567 nan 8.250 nan 0.000 0.425 259 Q N 1.308 121.185 119.800 0.129 0.000 2.493 259 Q HA -0.142 4.196 4.340 -0.003 0.000 0.260 259 Q C -0.157 175.831 176.000 -0.020 0.000 0.905 259 Q CA 1.515 57.361 55.803 0.072 0.000 1.140 259 Q CB -2.012 26.741 28.738 0.023 0.000 1.435 259 Q HN 0.801 nan 8.270 nan 0.000 0.581 260 I N -2.299 118.297 120.570 0.043 0.000 2.796 260 I HA 0.524 4.692 4.170 -0.003 0.000 0.279 260 I C -0.631 175.528 176.117 0.071 0.000 1.289 260 I CA -0.999 60.286 61.300 -0.025 0.000 1.021 260 I CB -0.127 37.857 38.000 -0.026 0.000 1.414 260 I HN 0.116 nan 8.210 nan 0.000 0.562 261 Y N 1.911 122.205 120.300 -0.009 0.000 2.581 261 Y HA 0.608 5.156 4.550 -0.003 0.000 0.345 261 Y C 1.290 177.185 175.900 -0.009 0.000 1.036 261 Y CA -1.427 56.672 58.100 -0.001 0.000 1.042 261 Y CB 0.876 39.336 38.460 0.001 0.000 1.289 261 Y HN 0.421 nan 8.280 nan 0.000 0.471 262 R N 0.983 121.619 120.500 0.227 0.000 2.208 262 R HA -0.166 4.172 4.340 -0.003 0.000 0.262 262 R C 0.690 177.036 176.300 0.078 0.000 1.166 262 R CA 1.972 58.135 56.100 0.105 0.000 0.987 262 R CB -0.755 29.593 30.300 0.080 0.000 0.887 262 R HN 1.070 nan 8.270 nan 0.000 0.459 266 L N 2.011 123.218 121.223 -0.027 0.000 2.349 266 L HA 0.870 5.208 4.340 -0.003 0.000 0.278 266 L C -0.518 176.412 176.870 0.100 0.000 0.996 266 L CA -0.221 54.653 54.840 0.056 0.000 0.825 266 L CB 2.011 44.158 42.059 0.148 0.000 1.243 266 L HN 0.843 nan 8.230 nan 0.000 0.412 267 T N -0.486 114.130 114.554 0.104 0.000 2.693 267 T HA 0.318 4.666 4.350 -0.003 0.000 0.278 267 T C -0.485 174.304 174.700 0.149 0.000 0.994 267 T CA -0.663 61.519 62.100 0.136 0.000 1.033 267 T CB 1.853 70.736 68.868 0.025 0.000 1.342 267 T HN 0.363 nan 8.240 nan 0.000 0.538 268 S N 0.574 116.358 115.700 0.141 0.000 2.269 268 S HA 0.349 4.817 4.470 -0.003 0.000 0.194 268 S C 0.763 175.363 174.600 0.000 0.000 1.547 268 S CA -0.498 57.769 58.200 0.111 0.000 1.186 268 S CB -0.144 63.181 63.200 0.209 0.000 1.069 268 S HN 0.775 nan 8.310 nan 0.000 0.473 269 K N 3.156 123.528 120.400 -0.046 0.000 2.668 269 K HA -0.313 4.005 4.320 -0.003 0.000 0.200 269 K C 1.031 177.534 176.600 -0.161 0.000 0.763 269 K CA 2.809 59.042 56.287 -0.090 0.000 1.047 269 K CB -1.511 30.962 32.500 -0.045 0.000 1.288 269 K HN 0.619 nan 8.250 nan 0.000 0.608 270 D N 0.100 120.436 120.400 -0.107 0.000 2.401 270 D HA -0.135 4.503 4.640 -0.003 0.000 0.217 270 D C -0.165 175.949 176.300 -0.310 0.000 0.978 270 D CA 1.363 55.303 54.000 -0.099 0.000 0.951 270 D CB -0.263 40.572 40.800 0.059 0.000 0.879 270 D HN 0.485 nan 8.370 nan 0.000 0.497 271 T N 0.439 114.570 114.554 -0.704 0.000 2.851 271 T HA 0.064 4.412 4.350 -0.003 0.000 0.298 271 T C 0.286 174.705 174.700 -0.469 0.000 0.977 271 T CA -0.425 60.985 62.100 -1.149 0.000 1.126 271 T CB 0.598 68.648 68.868 -1.362 0.000 0.916 271 T HN -0.216 nan 8.240 nan 0.000 0.529 272 K N 6.396 126.610 120.400 -0.309 0.000 2.765 272 K HA 0.251 4.569 4.320 -0.003 0.000 0.246 272 K C -0.249 176.239 176.600 -0.187 0.000 1.254 272 K CA -0.075 56.092 56.287 -0.200 0.000 1.219 272 K CB -0.134 32.278 32.500 -0.147 0.000 1.747 272 K HN 0.593 nan 8.250 nan 0.000 0.372 273 L N 1.513 122.632 121.223 -0.172 0.000 2.828 273 L HA 0.227 4.565 4.340 -0.003 0.000 0.233 273 L C 0.536 177.350 176.870 -0.093 0.000 1.250 273 L CA -0.632 54.148 54.840 -0.101 0.000 1.125 273 L CB 0.062 42.079 42.059 -0.070 0.000 1.432 273 L HN 0.175 nan 8.230 nan 0.000 0.444 274 Q N 1.313 121.032 119.800 -0.134 0.000 2.396 274 Q HA 0.153 4.491 4.340 -0.003 0.000 0.221 274 Q C 0.453 176.439 176.000 -0.024 0.000 1.025 274 Q CA -0.166 55.580 55.803 -0.096 0.000 0.946 274 Q CB 0.913 29.568 28.738 -0.138 0.000 1.224 274 Q HN 0.450 nan 8.270 nan 0.000 0.539 275 T N -0.667 113.885 114.554 -0.003 0.000 2.793 275 T HA 0.264 4.612 4.350 -0.003 0.000 0.289 275 T C -0.145 174.606 174.700 0.085 0.000 0.956 275 T CA -0.682 61.440 62.100 0.036 0.000 1.177 275 T CB -0.204 68.680 68.868 0.026 0.000 0.897 275 T HN 0.310 nan 8.240 nan 0.000 0.533 276 V N 4.106 124.101 119.914 0.135 0.000 2.461 276 V HA 0.223 4.342 4.120 -0.003 0.000 0.275 276 V C 0.696 176.867 176.094 0.129 0.000 1.047 276 V CA -0.135 62.292 62.300 0.211 0.000 0.955 276 V CB 1.233 33.200 31.823 0.241 0.000 0.988 276 V HN 1.001 nan 8.190 nan 0.000 0.471 277 D N 2.668 123.147 120.400 0.131 0.000 2.415 277 D HA 0.177 4.815 4.640 -0.003 0.000 0.269 277 D C 0.161 176.505 176.300 0.074 0.000 1.099 277 D CA 0.147 54.197 54.000 0.083 0.000 0.865 277 D CB 1.032 41.873 40.800 0.069 0.000 1.359 277 D HN 0.318 nan 8.370 nan 0.000 0.506 278 K N 1.394 121.847 120.400 0.089 0.000 2.723 278 K HA 0.357 4.675 4.320 -0.003 0.000 0.229 278 K C -0.549 176.036 176.600 -0.024 0.000 1.022 278 K CA -0.169 56.146 56.287 0.047 0.000 1.045 278 K CB 1.416 33.940 32.500 0.040 0.000 1.227 278 K HN 0.085 nan 8.250 nan 0.000 0.516 279 I N -0.976 119.544 120.570 -0.082 0.000 2.607 279 I HA 0.780 4.948 4.170 -0.003 0.000 0.305 279 I C -0.393 175.668 176.117 -0.092 0.000 0.995 279 I CA -1.238 59.885 61.300 -0.294 0.000 1.148 279 I CB 1.724 39.466 38.000 -0.430 0.000 1.323 279 I HN -0.042 nan 8.210 nan 0.000 0.461 280 V N 2.844 122.656 119.914 -0.170 0.000 3.001 280 V HA 1.022 5.140 4.120 -0.003 0.000 0.314 280 V C 0.157 176.255 176.094 0.007 0.000 1.099 280 V CA -0.197 62.054 62.300 -0.082 0.000 0.989 280 V CB 1.326 33.078 31.823 -0.119 0.000 1.040 280 V HN 1.231 nan 8.190 nan 0.000 0.434 281 A N 1.938 124.820 122.820 0.103 0.000 2.457 281 A HA 0.712 5.030 4.320 -0.003 0.000 0.305 281 A C -1.571 176.105 177.584 0.153 0.000 1.110 281 A CA -0.789 51.324 52.037 0.127 0.000 0.616 281 A CB 1.268 20.320 19.000 0.088 0.000 1.371 281 A HN 0.639 nan 8.150 nan 0.000 0.525 282 K N 1.136 121.553 120.400 0.028 0.000 2.316 282 K HA 0.529 4.848 4.320 -0.003 0.000 0.267 282 K C -1.068 175.460 176.600 -0.120 0.000 1.025 282 K CA -0.169 56.034 56.287 -0.139 0.000 0.896 282 K CB 1.063 33.452 32.500 -0.185 0.000 1.124 282 K HN 0.491 nan 8.250 nan 0.000 0.451 283 I N 4.092 124.600 120.570 -0.104 0.000 2.213 283 I HA 0.021 4.189 4.170 -0.003 0.000 0.295 283 I C 0.646 176.745 176.117 -0.029 0.000 1.172 283 I CA -0.329 60.951 61.300 -0.033 0.000 1.443 283 I CB -0.125 37.897 38.000 0.036 0.000 1.491 283 I HN 0.275 nan 8.210 nan 0.000 0.652 284 K N 8.030 128.420 120.400 -0.017 0.000 2.166 284 K HA 0.138 4.456 4.320 -0.003 0.000 0.273 284 K C -0.168 176.497 176.600 0.108 0.000 1.095 284 K CA -0.274 56.035 56.287 0.037 0.000 0.985 284 K CB -0.100 32.465 32.500 0.108 0.000 1.172 284 K HN 0.638 nan 8.250 nan 0.000 0.401 285 I N 0.244 120.902 120.570 0.147 0.000 2.441 285 I HA 0.130 4.299 4.170 -0.003 0.000 0.287 285 I C 0.167 176.279 176.117 -0.007 0.000 1.049 285 I CA -0.209 61.309 61.300 0.362 0.000 1.381 285 I CB 1.408 39.811 38.000 0.671 0.000 1.409 285 I HN 0.214 nan 8.210 nan 0.000 0.523 286 S N 3.989 119.449 115.700 -0.399 0.000 2.404 286 S HA 0.101 4.569 4.470 -0.003 0.000 0.309 286 S C 0.861 174.657 174.600 -1.340 0.000 1.076 286 S CA -0.421 57.367 58.200 -0.687 0.000 1.095 286 S CB 0.459 63.416 63.200 -0.405 0.000 0.972 286 S HN 0.925 nan 8.310 nan 0.000 0.484 287 D N 4.848 124.813 120.400 -0.726 0.000 2.248 287 D HA -0.234 4.405 4.640 -0.003 0.000 0.191 287 D C 1.712 177.770 176.300 -0.403 0.000 1.013 287 D CA 1.841 55.566 54.000 -0.458 0.000 0.883 287 D CB -0.164 40.510 40.800 -0.210 0.000 0.915 287 D HN 0.611 nan 8.370 nan 0.000 0.448 288 I N 0.621 120.950 120.570 -0.402 0.000 2.147 288 I HA -0.343 3.826 4.170 -0.003 0.000 0.245 288 I C 1.934 178.044 176.117 -0.013 0.000 1.059 288 I CA 1.992 63.174 61.300 -0.197 0.000 1.320 288 I CB -1.038 36.843 38.000 -0.198 0.000 1.021 288 I HN 0.212 nan 8.210 nan 0.000 0.415 289 F N 1.735 121.742 119.950 0.095 0.000 2.234 289 F HA 0.015 4.540 4.527 -0.003 0.000 0.299 289 F C 1.143 177.000 175.800 0.096 0.000 1.087 289 F CA 0.321 58.467 58.000 0.243 0.000 1.340 289 F CB -1.799 37.485 39.000 0.472 0.000 1.031 289 F HN 0.181 nan 8.300 nan 0.000 0.500 290 K N -0.099 120.781 120.400 0.800 0.000 3.549 290 K HA -0.216 4.102 4.320 -0.003 0.000 0.275 290 K C -1.419 175.168 176.600 -0.020 0.000 1.060 290 K CA 0.594 57.046 56.287 0.275 0.000 0.812 290 K CB -2.629 29.873 32.500 0.005 0.000 1.374 290 K HN 0.458 nan 8.250 nan 0.000 0.455 291 Y N 0.212 120.585 120.300 0.122 0.000 2.549 291 Y HA 0.516 5.064 4.550 -0.003 0.000 0.339 291 Y C 0.592 176.478 175.900 -0.023 0.000 1.053 291 Y CA -1.360 56.685 58.100 -0.092 0.000 1.105 291 Y CB 1.500 39.732 38.460 -0.380 0.000 1.258 291 Y HN 0.098 nan 8.280 nan 0.000 0.478 292 N N 2.920 121.691 118.700 0.119 0.000 2.576 292 N HA 0.356 5.095 4.740 -0.003 0.000 0.269 292 N C -1.654 173.890 175.510 0.057 0.000 1.058 292 N CA -0.336 52.758 53.050 0.073 0.000 0.860 292 N CB 1.497 40.009 38.487 0.042 0.000 1.249 292 N HN 0.508 nan 8.380 nan 0.000 0.525 293 L N 1.206 122.455 121.223 0.043 0.000 2.307 293 L HA 0.463 4.801 4.340 -0.003 0.000 0.282 293 L C 0.802 177.684 176.870 0.020 0.000 1.051 293 L CA -0.459 54.396 54.840 0.024 0.000 0.804 293 L CB 1.049 43.110 42.059 0.003 0.000 1.197 293 L HN 0.183 nan 8.230 nan 0.000 0.431 294 T N 2.973 117.537 114.554 0.016 0.000 2.913 294 T HA 0.294 4.642 4.350 -0.003 0.000 0.287 294 T C -2.330 172.378 174.700 0.013 0.000 1.008 294 T CA -1.013 61.095 62.100 0.014 0.000 1.067 294 T CB 1.116 69.991 68.868 0.011 0.000 0.996 294 T HN 0.448 nan 8.240 nan 0.000 0.513 295 P HA 0.246 nan 4.420 nan 0.000 0.276 295 P C -0.186 177.119 177.300 0.009 0.000 1.264 295 P CA -0.131 62.974 63.100 0.009 0.000 0.769 295 P CB 0.441 32.147 31.700 0.009 0.000 0.840 296 K N 0.517 120.925 120.400 0.014 0.000 3.477 296 K HA -0.093 4.225 4.320 -0.003 0.000 0.270 296 K C 0.652 177.263 176.600 0.018 0.000 1.295 296 K CA 0.134 56.432 56.287 0.019 0.000 0.941 296 K CB -1.689 30.818 32.500 0.011 0.000 1.419 296 K HN 0.449 nan 8.250 nan 0.000 0.509 297 M N 1.926 121.534 119.600 0.012 0.000 2.199 297 M HA -0.110 4.369 4.480 -0.003 0.000 0.346 297 M C 0.284 176.565 176.300 -0.032 0.000 1.120 297 M CA 1.329 56.623 55.300 -0.009 0.000 0.932 297 M CB 0.142 32.733 32.600 -0.015 0.000 1.724 297 M HN -0.031 nan 8.290 nan 0.000 0.465 298 K N 3.373 123.736 120.400 -0.062 0.000 2.121 298 K HA 0.177 4.495 4.320 -0.003 0.000 0.235 298 K C -0.356 176.048 176.600 -0.328 0.000 1.200 298 K CA -0.366 55.856 56.287 -0.108 0.000 1.115 298 K CB -0.709 31.762 32.500 -0.049 0.000 1.474 298 K HN 0.487 nan 8.250 nan 0.000 0.295 299 V N -0.804 118.927 119.914 -0.305 0.000 3.134 299 V HA 0.374 4.492 4.120 -0.003 0.000 0.313 299 V C -0.232 175.521 176.094 -0.568 0.000 1.069 299 V CA -0.656 61.379 62.300 -0.443 0.000 1.048 299 V CB 1.381 33.088 31.823 -0.193 0.000 1.119 299 V HN 0.487 nan 8.190 nan 0.000 0.461 300 H N 2.730 121.739 119.070 -0.101 0.000 2.906 300 H HA 0.557 5.111 4.556 -0.003 0.000 0.324 300 H C -0.688 174.547 175.328 -0.156 0.000 0.973 300 H CA -0.555 55.427 56.048 -0.109 0.000 1.321 300 H CB 1.314 31.038 29.762 -0.062 0.000 1.535 300 H HN 0.632 nan 8.280 nan 0.000 0.518 301 L N 2.409 123.565 121.223 -0.112 0.000 2.375 301 L HA 0.240 4.578 4.340 -0.003 0.000 0.271 301 L C 1.055 177.874 176.870 -0.085 0.000 1.107 301 L CA -0.450 54.272 54.840 -0.196 0.000 0.806 301 L CB 0.812 42.645 42.059 -0.377 0.000 1.146 301 L HN 0.502 nan 8.230 nan 0.000 0.447 302 N N 2.484 121.145 118.700 -0.064 0.000 2.976 302 N HA 0.222 4.960 4.740 -0.003 0.000 0.255 302 N C -1.063 174.453 175.510 0.009 0.000 1.312 302 N CA -0.298 52.751 53.050 -0.002 0.000 0.897 302 N CB 0.643 39.157 38.487 0.045 0.000 1.184 302 N HN 0.329 nan 8.380 nan 0.000 0.497 303 V N -0.203 119.706 119.914 -0.007 0.000 2.743 303 V HA 0.753 4.871 4.120 -0.003 0.000 0.301 303 V C 1.687 177.802 176.094 0.035 0.000 1.057 303 V CA -0.099 62.209 62.300 0.012 0.000 1.006 303 V CB 0.699 32.521 31.823 -0.002 0.000 1.024 303 V HN 0.547 nan 8.190 nan 0.000 0.473 304 G N 3.239 112.068 108.800 0.048 0.000 2.665 304 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.326 304 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.326 304 G C 0.462 175.386 174.900 0.040 0.000 1.231 304 G CA 1.359 46.483 45.100 0.039 0.000 0.992 304 G HN 1.435 nan 8.290 nan 0.000 0.549 305 M N -0.826 118.791 119.600 0.028 0.000 2.327 305 M HA 0.584 5.062 4.480 -0.003 0.000 0.365 305 M C 0.284 176.601 176.300 0.029 0.000 0.992 305 M CA -0.112 55.204 55.300 0.027 0.000 0.985 305 M CB 0.621 33.226 32.600 0.008 0.000 1.673 305 M HN 0.180 nan 8.290 nan 0.000 0.586 306 L N 2.857 124.098 121.223 0.030 0.000 2.350 306 L HA 0.467 4.805 4.340 -0.003 0.000 0.275 306 L C 0.708 177.586 176.870 0.013 0.000 1.099 306 L CA -0.546 54.310 54.840 0.027 0.000 0.808 306 L CB 1.527 43.606 42.059 0.034 0.000 1.149 306 L HN 0.405 nan 8.230 nan 0.000 0.442 307 I N 1.352 121.922 120.570 0.000 0.000 3.626 307 I HA 0.173 4.341 4.170 -0.003 0.000 0.345 307 I C 0.440 176.540 176.117 -0.029 0.000 1.502 307 I CA -0.741 60.553 61.300 -0.010 0.000 1.135 307 I CB 0.247 38.236 38.000 -0.019 0.000 1.456 307 I HN 0.325 nan 8.210 nan 0.000 0.460 308 V N 0.034 119.939 119.914 -0.015 0.000 2.872 308 V HA 0.169 4.287 4.120 -0.003 0.000 0.302 308 V C -2.323 173.786 176.094 0.025 0.000 1.166 308 V CA -0.656 61.639 62.300 -0.009 0.000 1.298 308 V CB -0.517 31.307 31.823 0.002 0.000 0.894 308 V HN 0.238 nan 8.190 nan 0.000 0.509 309 P HA 0.757 nan 4.420 nan 0.000 0.276 309 P C -0.271 177.111 177.300 0.136 0.000 1.261 309 P CA 0.283 63.529 63.100 0.243 0.000 0.800 309 P CB 1.189 32.972 31.700 0.138 0.000 1.066 310 A N -0.592 122.300 122.820 0.120 0.000 2.415 310 A HA 0.542 4.860 4.320 -0.003 0.000 0.294 310 A C -1.535 176.073 177.584 0.040 0.000 1.019 310 A CA -0.336 51.733 52.037 0.053 0.000 0.603 310 A CB 0.307 19.315 19.000 0.013 0.000 1.382 310 A HN 0.430 nan 8.150 nan 0.000 0.483 311 V N -1.933 118.033 119.914 0.086 0.000 2.531 311 V HA 0.920 5.038 4.120 -0.003 0.000 0.301 311 V C 0.230 176.441 176.094 0.195 0.000 1.034 311 V CA 0.032 62.387 62.300 0.092 0.000 0.865 311 V CB 0.677 32.533 31.823 0.055 0.000 0.995 311 V HN 2.384 nan 8.190 nan 0.000 0.424 312 A N 4.163 127.118 122.820 0.225 0.000 2.246 312 A HA 0.933 5.252 4.320 -0.003 0.000 0.291 312 A C -0.210 177.363 177.584 -0.018 0.000 1.103 312 A CA -0.625 51.545 52.037 0.222 0.000 0.844 312 A CB 1.493 20.685 19.000 0.320 0.000 1.136 312 A HN 1.763 nan 8.150 nan 0.000 0.500 313 V N 1.792 121.605 119.914 -0.170 0.000 2.707 313 V HA 0.244 4.362 4.120 -0.003 0.000 0.271 313 V C -2.690 173.367 176.094 -0.062 0.000 1.013 313 V CA -0.821 61.423 62.300 -0.093 0.000 0.908 313 V CB 1.651 33.418 31.823 -0.094 0.000 1.051 313 V HN 0.836 nan 8.190 nan 0.000 0.476 314 P HA 0.164 nan 4.420 nan 0.000 0.268 314 P C -0.682 176.693 177.300 0.126 0.000 1.282 314 P CA 0.227 63.352 63.100 0.042 0.000 0.880 314 P CB 0.103 31.817 31.700 0.023 0.000 0.971 315 F N 3.269 123.213 119.950 -0.011 0.000 2.492 315 F HA 0.626 5.151 4.527 -0.003 0.000 0.327 315 F C -0.462 175.362 175.800 0.040 0.000 1.079 315 F CA -1.203 56.783 58.000 -0.024 0.000 0.967 315 F CB 1.932 40.871 39.000 -0.101 0.000 1.169 315 F HN -0.008 nan 8.300 nan 0.000 0.472 316 K N 3.618 123.731 120.400 -0.478 0.000 2.139 316 K HA 0.551 4.869 4.320 -0.003 0.000 0.243 316 K C -1.050 175.099 176.600 -0.750 0.000 0.983 316 K CA -1.121 54.862 56.287 -0.507 0.000 0.890 316 K CB 2.073 34.472 32.500 -0.169 0.000 1.090 316 K HN 0.823 nan 8.250 nan 0.000 0.445 326 N N 2.092 120.829 118.700 0.062 0.000 2.555 326 N HA 0.237 4.976 4.740 -0.003 0.000 0.244 326 N C 0.717 176.310 175.510 0.138 0.000 1.114 326 N CA 0.307 53.455 53.050 0.163 0.000 0.963 326 N CB 0.757 39.427 38.487 0.304 0.000 1.276 326 N HN 0.242 nan 8.380 nan 0.000 0.510 327 I N 1.053 121.659 120.570 0.060 0.000 3.503 327 I HA 0.379 4.548 4.170 -0.003 0.000 0.240 327 I C 1.027 177.197 176.117 0.088 0.000 1.315 327 I CA -0.606 60.723 61.300 0.047 0.000 0.759 327 I CB 0.472 38.474 38.000 0.003 0.000 1.733 327 I HN 0.129 nan 8.210 nan 0.000 0.854 342 F N 1.028 120.939 119.950 -0.065 0.000 2.408 342 F HA 0.651 5.176 4.527 -0.003 0.000 0.325 342 F C 1.036 176.800 175.800 -0.060 0.000 1.082 342 F CA -0.281 57.685 58.000 -0.056 0.000 1.032 342 F CB 1.465 40.432 39.000 -0.055 0.000 1.259 342 F HN 0.596 nan 8.300 nan 0.000 0.503 343 E N 1.743 122.044 120.200 0.170 0.000 2.460 343 E HA 0.411 4.759 4.350 -0.003 0.000 0.249 343 E C -1.471 175.176 176.600 0.079 0.000 0.962 343 E CA -0.565 55.887 56.400 0.086 0.000 0.787 343 E CB 0.649 30.374 29.700 0.043 0.000 1.341 343 E HN 0.482 nan 8.360 nan 0.000 0.407 344 L N 1.660 122.923 121.223 0.067 0.000 2.461 344 L HA 0.151 4.489 4.340 -0.003 0.000 0.272 344 L C 1.279 178.174 176.870 0.042 0.000 1.197 344 L CA -0.151 54.715 54.840 0.044 0.000 0.836 344 L CB 0.424 42.498 42.059 0.024 0.000 1.105 344 L HN 0.693 nan 8.230 nan 0.000 0.477 345 E N 0.411 120.635 120.200 0.041 0.000 2.502 345 E HA -0.005 4.343 4.350 -0.003 0.000 0.194 345 E C -0.073 176.544 176.600 0.028 0.000 1.062 345 E CA 0.196 56.618 56.400 0.036 0.000 0.867 345 E CB 0.539 30.265 29.700 0.042 0.000 0.888 345 E HN 0.447 nan 8.360 nan 0.000 0.510 346 E N 0.553 120.770 120.200 0.029 0.000 2.335 346 E HA 0.172 4.521 4.350 -0.003 0.000 0.280 346 E C -1.518 175.104 176.600 0.036 0.000 0.918 346 E CA -0.565 55.852 56.400 0.028 0.000 0.765 346 E CB 1.476 31.188 29.700 0.021 0.000 1.218 346 E HN -0.038 nan 8.360 nan 0.000 0.425 347 K N 1.960 122.385 120.400 0.041 0.000 2.349 347 K HA 0.305 4.623 4.320 -0.003 0.000 0.289 347 K C -0.056 176.576 176.600 0.054 0.000 1.064 347 K CA -0.266 56.051 56.287 0.051 0.000 0.947 347 K CB 0.788 33.316 32.500 0.045 0.000 1.007 347 K HN 0.140 nan 8.250 nan 0.000 0.478 348 V N 4.129 124.081 119.914 0.064 0.000 2.732 348 V HA 0.274 4.392 4.120 -0.003 0.000 0.310 348 V C 0.096 176.236 176.094 0.076 0.000 1.053 348 V CA -1.212 61.125 62.300 0.062 0.000 0.957 348 V CB 1.383 33.236 31.823 0.050 0.000 1.018 348 V HN 0.575 nan 8.190 nan 0.000 0.452 349 L N 2.188 123.444 121.223 0.055 0.000 2.401 349 L HA 0.801 5.139 4.340 -0.003 0.000 0.283 349 L C 0.179 177.092 176.870 0.073 0.000 1.151 349 L CA 0.052 54.919 54.840 0.045 0.000 0.942 349 L CB -0.324 41.743 42.059 0.014 0.000 1.283 349 L HN 0.640 nan 8.230 nan 0.000 0.442 350 A N 2.551 125.447 122.820 0.125 0.000 2.393 350 A HA 0.629 4.947 4.320 -0.003 0.000 0.306 350 A C -0.657 177.060 177.584 0.222 0.000 1.050 350 A CA -0.599 51.543 52.037 0.176 0.000 0.724 350 A CB 1.788 20.914 19.000 0.210 0.000 1.248 350 A HN 0.682 nan 8.150 nan 0.000 0.424 351 E N 1.254 121.569 120.200 0.192 0.000 2.250 351 E HA 0.556 4.904 4.350 -0.003 0.000 0.265 351 E C -0.341 176.416 176.600 0.261 0.000 1.033 351 E CA -0.634 55.880 56.400 0.190 0.000 0.888 351 E CB 1.423 31.221 29.700 0.163 0.000 1.151 351 E HN 0.629 nan 8.360 nan 0.000 0.412 352 V N 0.393 120.451 119.914 0.239 0.000 2.715 352 V HA 0.353 4.471 4.120 -0.003 0.000 0.299 352 V C 1.049 177.241 176.094 0.163 0.000 1.054 352 V CA 0.056 62.510 62.300 0.257 0.000 1.077 352 V CB 0.300 32.248 31.823 0.209 0.000 0.972 352 V HN 0.965 nan 8.190 nan 0.000 0.484 353 G N 2.150 111.030 108.800 0.134 0.000 2.305 353 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.287 353 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.287 353 G C -0.113 174.827 174.900 0.066 0.000 1.036 353 G CA 0.471 45.621 45.100 0.084 0.000 0.887 353 G HN 0.906 nan 8.290 nan 0.000 0.505 354 D N -1.161 119.277 120.400 0.065 0.000 2.478 354 D HA 0.413 5.051 4.640 -0.003 0.000 0.269 354 D C 1.153 177.455 176.300 0.004 0.000 1.232 354 D CA -0.650 53.383 54.000 0.055 0.000 1.059 354 D CB 0.340 41.186 40.800 0.076 0.000 1.104 354 D HN 0.191 nan 8.370 nan 0.000 0.566 355 R N 0.838 121.348 120.500 0.016 0.000 3.570 355 R HA 0.317 4.655 4.340 -0.003 0.000 0.233 355 R C -0.885 175.362 176.300 -0.088 0.000 1.492 355 R CA -0.308 55.760 56.100 -0.054 0.000 1.504 355 R CB -0.239 30.075 30.300 0.022 0.000 1.314 355 R HN 0.107 nan 8.270 nan 0.000 0.687 356 V N 5.247 125.085 119.914 -0.127 0.000 2.607 356 V HA 0.430 4.548 4.120 -0.003 0.000 0.289 356 V C -0.414 175.567 176.094 -0.189 0.000 1.053 356 V CA -0.479 61.747 62.300 -0.123 0.000 0.996 356 V CB 1.237 32.991 31.823 -0.115 0.000 0.995 356 V HN 0.572 nan 8.190 nan 0.000 0.476 357 L N 5.455 126.585 121.223 -0.155 0.000 2.422 357 L HA 0.679 5.017 4.340 -0.003 0.000 0.264 357 L C -0.823 175.961 176.870 -0.142 0.000 0.984 357 L CA -0.871 53.874 54.840 -0.158 0.000 0.819 357 L CB 2.076 44.051 42.059 -0.140 0.000 1.330 357 L HN 0.480 nan 8.230 nan 0.000 0.410 358 I N 3.212 123.692 120.570 -0.150 0.000 2.452 358 I HA 0.264 4.432 4.170 -0.003 0.000 0.287 358 I C 0.125 176.151 176.117 -0.151 0.000 1.079 358 I CA 0.228 61.420 61.300 -0.179 0.000 1.387 358 I CB 1.440 39.339 38.000 -0.168 0.000 1.404 358 I HN 0.809 nan 8.210 nan 0.000 0.522 359 T N 4.092 118.580 114.554 -0.110 0.000 2.928 359 T HA 0.521 4.870 4.350 -0.003 0.000 0.296 359 T C -0.397 174.285 174.700 -0.029 0.000 1.000 359 T CA -1.074 60.987 62.100 -0.064 0.000 0.989 359 T CB 1.558 70.434 68.868 0.013 0.000 1.005 359 T HN 0.476 nan 8.240 nan 0.000 0.442 360 R N 2.553 123.027 120.500 -0.043 0.000 2.598 360 R HA 0.513 4.851 4.340 -0.003 0.000 0.279 360 R C 0.682 177.025 176.300 0.071 0.000 0.984 360 R CA -1.076 55.034 56.100 0.016 0.000 0.999 360 R CB 1.293 31.591 30.300 -0.003 0.000 1.114 360 R HN 0.662 nan 8.270 nan 0.000 0.493 361 L N -0.039 121.249 121.223 0.108 0.000 3.016 361 L HA 0.185 4.524 4.340 -0.003 0.000 0.267 361 L C 0.659 177.573 176.870 0.073 0.000 1.182 361 L CA 0.388 55.278 54.840 0.084 0.000 0.997 361 L CB -0.376 41.728 42.059 0.076 0.000 1.354 361 L HN 0.691 nan 8.230 nan 0.000 0.569 362 D N 1.222 121.669 120.400 0.078 0.000 2.324 362 D HA -0.013 4.625 4.640 -0.003 0.000 0.235 362 D C 0.407 176.737 176.300 0.051 0.000 1.095 362 D CA -0.049 53.987 54.000 0.061 0.000 0.871 362 D CB 0.118 40.953 40.800 0.059 0.000 0.906 362 D HN 0.448 nan 8.370 nan 0.000 0.522 363 L N 1.225 122.482 121.223 0.057 0.000 2.843 363 L HA 0.243 4.581 4.340 -0.003 0.000 0.234 363 L C -1.550 175.342 176.870 0.036 0.000 1.264 363 L CA -1.728 53.141 54.840 0.049 0.000 1.052 363 L CB 0.526 42.629 42.059 0.073 0.000 1.372 363 L HN -0.251 nan 8.230 nan 0.000 0.466 364 P HA -0.300 nan 4.420 nan 0.000 0.257 364 P C -1.303 176.007 177.300 0.016 0.000 0.790 364 P CA 1.836 64.949 63.100 0.021 0.000 1.099 364 P CB -1.727 29.982 31.700 0.015 0.000 0.810 365 P HA -0.267 nan 4.420 nan 0.000 0.223 365 P C 0.513 177.812 177.300 -0.002 0.000 0.913 365 P CA 2.931 66.032 63.100 0.002 0.000 1.058 365 P CB -1.949 29.751 31.700 -0.000 0.000 0.714 366 T N -3.070 111.485 114.554 0.001 0.000 2.851 366 T HA 0.271 4.619 4.350 -0.003 0.000 0.298 366 T C 1.255 175.963 174.700 0.014 0.000 0.977 366 T CA -0.016 62.081 62.100 -0.005 0.000 1.126 366 T CB 0.553 69.425 68.868 0.008 0.000 0.916 366 T HN 0.133 nan 8.240 nan 0.000 0.529 367 T N 2.628 117.190 114.554 0.013 0.000 2.720 367 T HA -0.063 4.286 4.350 -0.003 0.000 0.268 367 T C 0.676 175.404 174.700 0.047 0.000 1.037 367 T CA 1.215 63.336 62.100 0.034 0.000 1.144 367 T CB -0.377 68.520 68.868 0.049 0.000 0.864 367 T HN 0.664 nan 8.240 nan 0.000 0.444 368 L N -0.411 120.845 121.223 0.054 0.000 2.613 368 L HA 0.483 4.821 4.340 -0.003 0.000 0.275 368 L C -0.208 176.704 176.870 0.070 0.000 1.453 368 L CA -0.817 54.062 54.840 0.065 0.000 0.725 368 L CB -0.380 41.722 42.059 0.071 0.000 1.013 368 L HN -0.133 nan 8.230 nan 0.000 0.520 369 R N 1.189 121.734 120.500 0.075 0.000 2.478 369 R HA 0.145 4.483 4.340 -0.003 0.000 0.281 369 R C 0.143 176.486 176.300 0.072 0.000 0.939 369 R CA 0.492 56.652 56.100 0.100 0.000 1.120 369 R CB 0.460 30.854 30.300 0.156 0.000 0.885 369 R HN 0.523 nan 8.270 nan 0.000 0.415 373 H N -1.117 117.845 119.070 -0.180 0.000 2.615 373 H HA 0.824 5.378 4.556 -0.003 0.000 0.346 373 H C 0.243 175.478 175.328 -0.155 0.000 1.200 373 H CA 0.314 56.161 56.048 -0.336 0.000 1.264 373 H CB 1.975 31.565 29.762 -0.286 0.000 1.699 373 H HN 1.244 nan 8.280 nan 0.000 0.567 374 G N 1.115 109.368 108.800 -0.912 0.000 2.655 374 G HA2 0.462 4.420 3.960 -0.003 0.000 0.296 374 G HA3 0.462 4.420 3.960 -0.003 0.000 0.296 374 G C -2.179 172.397 174.900 -0.540 0.000 1.485 374 G CA -0.755 44.032 45.100 -0.522 0.000 0.869 374 G HN 0.616 nan 8.290 nan 0.000 0.540 375 L N 2.266 123.328 121.223 -0.268 0.000 2.441 375 L HA 0.455 4.793 4.340 -0.003 0.000 0.270 375 L C 0.325 177.171 176.870 -0.040 0.000 0.973 375 L CA -0.793 53.962 54.840 -0.140 0.000 0.842 375 L CB 1.943 43.953 42.059 -0.081 0.000 1.239 375 L HN 0.459 nan 8.230 nan 0.000 0.406 376 I N 1.977 122.534 120.570 -0.022 0.000 3.045 376 I HA -0.064 4.104 4.170 -0.003 0.000 0.288 376 I C 0.823 176.962 176.117 0.036 0.000 1.238 376 I CA 0.813 62.104 61.300 -0.015 0.000 1.396 376 I CB 0.637 38.617 38.000 -0.034 0.000 1.355 376 I HN 0.825 nan 8.210 nan 0.000 0.601 377 E N 1.048 121.264 120.200 0.027 0.000 3.027 377 E HA 0.079 4.427 4.350 -0.003 0.000 0.221 377 E C -0.541 176.142 176.600 0.139 0.000 1.070 377 E CA -0.085 56.372 56.400 0.096 0.000 1.705 377 E CB 0.868 30.635 29.700 0.112 0.000 1.998 377 E HN 0.746 nan 8.360 nan 0.000 0.976 378 E N -0.004 120.229 120.200 0.054 0.000 2.433 378 E HA 0.345 4.693 4.350 -0.003 0.000 0.278 378 E C -1.330 175.275 176.600 0.009 0.000 0.976 378 E CA -0.761 55.748 56.400 0.183 0.000 0.793 378 E CB 1.251 31.021 29.700 0.117 0.000 1.311 378 E HN -0.132 nan 8.360 nan 0.000 0.460 379 F N 0.996 120.949 119.950 0.005 0.000 2.359 379 F HA 0.485 5.010 4.527 -0.003 0.000 0.370 379 F C 0.027 175.815 175.800 -0.020 0.000 1.077 379 F CA -0.617 57.385 58.000 0.002 0.000 1.136 379 F CB 1.133 40.139 39.000 0.008 0.000 1.387 379 F HN 0.163 nan 8.300 nan 0.000 0.468 380 K N 3.269 123.701 120.400 0.053 0.000 2.477 380 K HA 0.526 4.844 4.320 -0.003 0.000 0.255 380 K C -3.007 173.571 176.600 -0.037 0.000 0.952 380 K CA -1.979 54.310 56.287 0.003 0.000 0.826 380 K CB 3.387 35.858 32.500 -0.048 0.000 1.331 380 K HN 0.099 nan 8.250 nan 0.000 0.437 381 P HA 0.158 nan 4.420 nan 0.000 0.281 381 P C 1.087 178.341 177.300 -0.077 0.000 1.249 381 P CA -0.526 62.551 63.100 -0.038 0.000 0.810 381 P CB 0.612 32.301 31.700 -0.018 0.000 1.008 382 I N -0.291 120.233 120.570 -0.077 0.000 2.227 382 I HA -0.380 3.788 4.170 -0.003 0.000 0.250 382 I C 1.669 177.729 176.117 -0.096 0.000 1.087 382 I CA 1.775 63.016 61.300 -0.099 0.000 1.352 382 I CB -1.055 36.906 38.000 -0.065 0.000 1.043 382 I HN 0.255 nan 8.210 nan 0.000 0.425 383 K N 1.263 121.623 120.400 -0.066 0.000 1.985 383 K HA -0.147 4.172 4.320 -0.003 0.000 0.210 383 K C 1.651 178.212 176.600 -0.064 0.000 1.047 383 K CA 1.973 58.228 56.287 -0.054 0.000 0.932 383 K CB -0.452 32.027 32.500 -0.035 0.000 0.716 383 K HN 0.419 nan 8.250 nan 0.000 0.439 384 D N 0.873 121.233 120.400 -0.066 0.000 2.384 384 D HA -0.071 4.567 4.640 -0.003 0.000 0.222 384 D C 0.264 176.502 176.300 -0.103 0.000 0.976 384 D CA 0.886 54.846 54.000 -0.067 0.000 0.915 384 D CB -0.192 40.575 40.800 -0.055 0.000 0.896 384 D HN 0.175 nan 8.370 nan 0.000 0.523 385 L N 1.002 122.137 121.223 -0.146 0.000 2.287 385 L HA 0.245 4.584 4.340 -0.003 0.000 0.287 385 L C 0.393 177.171 176.870 -0.153 0.000 1.022 385 L CA -1.022 53.680 54.840 -0.230 0.000 0.814 385 L CB 1.018 42.838 42.059 -0.398 0.000 1.217 385 L HN -0.278 nan 8.230 nan 0.000 0.420 386 N N 2.467 121.109 118.700 -0.097 0.000 2.454 386 N HA 0.123 4.861 4.740 -0.003 0.000 0.260 386 N C 0.305 175.816 175.510 0.002 0.000 1.218 386 N CA 0.175 53.209 53.050 -0.027 0.000 0.904 386 N CB 0.848 39.341 38.487 0.010 0.000 1.065 386 N HN 0.581 nan 8.380 nan 0.000 0.462 387 I N 0.015 120.587 120.570 0.002 0.000 3.746 387 I HA 0.597 4.765 4.170 -0.003 0.000 0.262 387 I C 0.555 176.686 176.117 0.022 0.000 1.153 387 I CA 0.272 61.584 61.300 0.020 0.000 1.395 387 I CB -0.643 37.354 38.000 -0.005 0.000 1.589 387 I HN 0.530 nan 8.210 nan 0.000 0.441 388 K N 0.000 120.406 120.400 0.010 0.000 2.780 388 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 388 K CA 0.000 nan 56.287 nan 0.000 0.838 388 K CB 0.000 nan 32.500 nan 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543