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 2cv4_1_E DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVXT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.238 177.300 -0.104 0.000 1.155 2 P CA 0.000 63.041 63.100 -0.099 0.000 0.800 2 P CB 0.000 31.660 31.700 -0.066 0.000 0.726 3 G N -0.706 108.021 108.800 -0.121 0.000 2.667 3 G HA2 0.505 4.465 3.960 -0.000 0.000 0.294 3 G HA3 0.505 4.465 3.960 -0.000 0.000 0.294 3 G C -1.519 173.331 174.900 -0.082 0.000 1.467 3 G CA -0.537 44.504 45.100 -0.099 0.000 0.852 3 G HN 0.509 nan 8.290 nan 0.000 0.521 4 S N -0.574 115.103 115.700 -0.039 0.000 2.528 4 S HA 0.648 5.118 4.470 -0.000 0.000 0.277 4 S C -0.104 174.503 174.600 0.010 0.000 1.297 4 S CA -0.164 58.026 58.200 -0.016 0.000 1.052 4 S CB 0.078 63.276 63.200 -0.004 0.000 0.917 4 S HN 0.408 nan 8.310 nan 0.000 0.492 5 I N 5.449 126.031 120.570 0.020 0.000 2.934 5 I HA 0.490 4.660 4.170 -0.000 0.000 0.306 5 I C -2.238 173.932 176.117 0.088 0.000 1.110 5 I CA -2.118 59.228 61.300 0.076 0.000 1.019 5 I CB 1.919 39.950 38.000 0.052 0.000 1.227 5 I HN 0.448 nan 8.210 nan 0.000 0.434 6 P HA 0.510 nan 4.420 nan 0.000 0.276 6 P C -1.303 176.069 177.300 0.120 0.000 1.244 6 P CA -0.433 62.735 63.100 0.114 0.000 0.801 6 P CB 0.557 32.351 31.700 0.156 0.000 1.006 7 L N 1.076 122.350 121.223 0.085 0.000 2.330 7 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 7 L C 0.367 177.281 176.870 0.073 0.000 1.013 7 L CA -1.098 53.784 54.840 0.070 0.000 0.816 7 L CB 1.060 43.144 42.059 0.042 0.000 1.287 7 L HN 0.241 nan 8.230 nan 0.000 0.435 8 I N 1.988 122.595 120.570 0.061 0.000 2.752 8 I HA 0.008 4.178 4.170 -0.000 0.000 0.289 8 I C 1.276 177.415 176.117 0.036 0.000 1.197 8 I CA 1.326 62.657 61.300 0.051 0.000 1.432 8 I CB 0.376 38.399 38.000 0.038 0.000 1.359 8 I HN 1.007 nan 8.210 nan 0.000 0.571 9 G N 4.513 113.331 108.800 0.030 0.000 2.213 9 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.236 9 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.236 9 G C 0.147 175.060 174.900 0.022 0.000 0.991 9 G CA -0.398 44.712 45.100 0.017 0.000 0.629 9 G HN 0.626 nan 8.290 nan 0.000 0.517 10 E N 0.031 120.254 120.200 0.038 0.000 2.314 10 E HA 0.557 4.907 4.350 -0.000 0.000 0.262 10 E C 0.370 177.003 176.600 0.055 0.000 1.093 10 E CA -0.836 55.588 56.400 0.040 0.000 0.908 10 E CB 1.020 30.745 29.700 0.041 0.000 1.091 10 E HN 0.238 nan 8.360 nan 0.000 0.425 11 R N 0.972 121.504 120.500 0.054 0.000 2.340 11 R HA 0.122 4.462 4.340 -0.000 0.000 0.300 11 R C -0.654 175.724 176.300 0.130 0.000 1.069 11 R CA -0.339 55.812 56.100 0.085 0.000 0.984 11 R CB 0.306 30.646 30.300 0.067 0.000 1.003 11 R HN 0.381 nan 8.270 nan 0.000 0.459 12 F N 6.369 126.338 119.950 0.032 0.000 2.608 12 F HA 0.142 4.669 4.527 0.000 0.000 0.380 12 F C -1.700 174.129 175.800 0.048 0.000 1.083 12 F CA -1.566 56.462 58.000 0.047 0.000 1.266 12 F CB 0.453 39.499 39.000 0.077 0.000 1.076 12 F HN 0.502 nan 8.300 nan 0.000 0.574 13 P HA -0.065 nan 4.420 nan 0.000 0.261 13 P C -0.548 176.777 177.300 0.041 0.000 1.173 13 P CA 0.343 63.331 63.100 -0.185 0.000 0.760 13 P CB 0.414 31.903 31.700 -0.351 0.000 0.783 17 V N -0.876 119.020 119.914 -0.030 0.000 2.914 17 V HA 0.750 4.870 4.120 -0.000 0.000 0.314 17 V C -0.184 175.880 176.094 -0.050 0.000 1.084 17 V CA -0.577 61.705 62.300 -0.029 0.000 0.963 17 V CB 1.995 33.806 31.823 -0.021 0.000 1.025 17 V HN 0.569 nan 8.190 nan 0.000 0.432 18 T N 3.353 117.883 114.554 -0.040 0.000 2.744 18 T HA 0.665 5.015 4.350 -0.000 0.000 0.291 18 T C 0.260 174.931 174.700 -0.049 0.000 0.957 18 T CA 0.230 62.300 62.100 -0.051 0.000 1.002 18 T CB 0.955 69.791 68.868 -0.053 0.000 0.919 18 T HN 1.274 nan 8.240 nan 0.000 0.468 19 T N -0.454 114.064 114.554 -0.059 0.000 2.883 19 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 19 T C 0.784 175.462 174.700 -0.036 0.000 1.041 19 T CA -0.712 61.357 62.100 -0.051 0.000 1.007 19 T CB 1.301 70.100 68.868 -0.114 0.000 1.220 19 T HN 0.205 nan 8.240 nan 0.000 0.552 20 D N -0.534 119.847 120.400 -0.031 0.000 2.228 20 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 20 D C 1.361 177.771 176.300 0.182 0.000 0.988 20 D CA 1.532 55.544 54.000 0.019 0.000 0.864 20 D CB -0.129 40.605 40.800 -0.110 0.000 0.928 20 D HN 0.741 nan 8.370 nan 0.000 0.469 21 H N -2.048 116.989 119.070 -0.055 0.000 2.755 21 H HA 0.452 5.008 4.556 -0.000 0.000 0.273 21 H C 1.016 176.303 175.328 -0.069 0.000 1.055 21 H CA -0.260 55.754 56.048 -0.058 0.000 1.191 21 H CB 1.127 30.856 29.762 -0.055 0.000 1.536 21 H HN 0.109 nan 8.280 nan 0.000 0.529 22 G N 0.685 109.506 108.800 0.036 0.000 2.373 22 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.634 22 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.634 22 G C -1.019 173.846 174.900 -0.058 0.000 1.267 22 G CA -0.692 44.397 45.100 -0.018 0.000 1.008 22 G HN 0.056 nan 8.290 nan 0.000 0.497 23 V N 0.642 120.518 119.914 -0.064 0.000 2.686 23 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 23 V C 0.892 176.907 176.094 -0.132 0.000 1.055 23 V CA 0.266 62.517 62.300 -0.081 0.000 1.050 23 V CB 0.953 32.743 31.823 -0.055 0.000 0.984 23 V HN 0.644 nan 8.190 nan 0.000 0.482 24 I N 3.601 124.074 120.570 -0.162 0.000 2.769 24 I HA 0.451 4.620 4.170 -0.000 0.000 0.298 24 I C -0.382 175.639 176.117 -0.160 0.000 1.128 24 I CA -0.806 60.339 61.300 -0.258 0.000 1.031 24 I CB 2.392 40.137 38.000 -0.425 0.000 1.235 24 I HN 0.496 nan 8.210 nan 0.000 0.423 25 K N 5.998 126.321 120.400 -0.129 0.000 2.213 25 K HA 0.653 4.972 4.320 -0.000 0.000 0.270 25 K C -1.503 175.059 176.600 -0.063 0.000 1.002 25 K CA -0.486 55.767 56.287 -0.057 0.000 0.868 25 K CB 1.064 33.552 32.500 -0.020 0.000 1.093 25 K HN 0.506 nan 8.250 nan 0.000 0.454 26 L N 6.588 127.806 121.223 -0.008 0.000 2.329 26 L HA 0.433 4.773 4.340 -0.000 0.000 0.279 26 L C -1.619 175.353 176.870 0.171 0.000 1.014 26 L CA -1.828 53.013 54.840 0.001 0.000 0.814 26 L CB 2.033 44.101 42.059 0.014 0.000 1.257 26 L HN 0.620 nan 8.230 nan 0.000 0.424 27 P HA 0.088 nan 4.420 nan 0.000 0.267 27 P C 0.084 177.433 177.300 0.082 0.000 1.289 27 P CA -0.016 63.155 63.100 0.118 0.000 0.866 27 P CB 0.540 32.439 31.700 0.331 0.000 1.309 28 D N -0.048 120.381 120.400 0.048 0.000 2.160 28 D HA -0.261 4.379 4.640 -0.000 0.000 0.189 28 D C 1.961 178.230 176.300 -0.051 0.000 1.003 28 D CA 1.331 55.339 54.000 0.014 0.000 0.846 28 D CB -1.406 39.400 40.800 0.010 0.000 0.949 28 D HN 0.317 nan 8.370 nan 0.000 0.446 29 H N -0.831 118.100 119.070 -0.233 0.000 2.400 29 H HA -0.214 4.342 4.556 -0.000 0.000 0.295 29 H C 1.641 176.684 175.328 -0.474 0.000 1.118 29 H CA 1.714 57.515 56.048 -0.410 0.000 1.256 29 H CB -0.083 29.286 29.762 -0.654 0.000 1.365 29 H HN 0.305 nan 8.280 nan 0.000 0.502 30 Y N -0.800 119.424 120.300 -0.127 0.000 2.343 30 Y HA -0.045 4.505 4.550 -0.000 0.000 0.294 30 Y C 2.924 178.816 175.900 -0.014 0.000 1.122 30 Y CA 0.623 58.671 58.100 -0.086 0.000 1.173 30 Y CB -0.451 37.979 38.460 -0.050 0.000 1.077 30 Y HN -0.074 nan 8.280 nan 0.000 0.542 31 V N 0.369 120.374 119.914 0.152 0.000 2.252 31 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 31 V C 2.431 178.545 176.094 0.033 0.000 1.056 31 V CA 2.434 64.790 62.300 0.094 0.000 1.022 31 V CB -1.278 30.591 31.823 0.076 0.000 0.641 31 V HN 0.597 nan 8.190 nan 0.000 0.445 32 S N 0.352 116.040 115.700 -0.020 0.000 2.420 32 S HA -0.305 4.165 4.470 -0.000 0.000 0.237 32 S C 1.639 176.215 174.600 -0.041 0.000 1.023 32 S CA 1.733 59.908 58.200 -0.042 0.000 0.991 32 S CB -0.543 62.608 63.200 -0.081 0.000 0.792 32 S HN 0.796 nan 8.310 nan 0.000 0.488 33 Q N 0.746 120.517 119.800 -0.048 0.000 2.320 33 Q HA 0.364 4.704 4.340 -0.000 0.000 0.201 33 Q C 1.092 177.122 176.000 0.050 0.000 0.910 33 Q CA 0.116 55.909 55.803 -0.018 0.000 0.946 33 Q CB 0.037 28.750 28.738 -0.041 0.000 1.062 33 Q HN 0.723 nan 8.270 nan 0.000 0.503 34 G N 1.991 110.832 108.800 0.068 0.000 2.249 34 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.273 34 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.273 34 G C -0.227 174.780 174.900 0.179 0.000 1.036 34 G CA 0.378 45.541 45.100 0.104 0.000 0.824 34 G HN 0.207 nan 8.290 nan 0.000 0.504 35 K N -1.144 119.384 120.400 0.214 0.000 2.164 35 K HA 0.520 4.839 4.320 -0.000 0.000 0.258 35 K C -0.267 176.574 176.600 0.401 0.000 0.951 35 K CA -0.926 55.545 56.287 0.308 0.000 0.844 35 K CB 1.097 33.770 32.500 0.287 0.000 1.099 35 K HN 0.129 nan 8.250 nan 0.000 0.435 36 W N 2.901 124.260 121.300 0.098 0.000 2.283 36 W HA 0.353 5.013 4.660 0.000 0.000 0.341 36 W C -0.127 176.414 176.519 0.036 0.000 1.206 36 W CA -0.235 57.136 57.345 0.043 0.000 1.294 36 W CB 0.386 29.836 29.460 -0.017 0.000 1.154 36 W HN 0.387 nan 8.180 nan 0.000 0.613 37 F N -0.467 119.467 119.950 -0.026 0.000 2.591 37 F HA 0.744 5.271 4.527 -0.000 0.000 0.309 37 F C -1.438 174.241 175.800 -0.201 0.000 1.098 37 F CA -1.802 56.006 58.000 -0.321 0.000 0.937 37 F CB 0.526 38.971 39.000 -0.925 0.000 1.250 37 F HN -0.056 nan 8.300 nan 0.000 0.447 38 V N 4.714 124.571 119.914 -0.095 0.000 2.333 38 V HA 0.341 4.461 4.120 -0.000 0.000 0.274 38 V C -0.323 175.752 176.094 -0.033 0.000 1.028 38 V CA -0.600 61.641 62.300 -0.098 0.000 0.851 38 V CB 1.241 32.975 31.823 -0.149 0.000 1.000 38 V HN 0.878 nan 8.190 nan 0.000 0.456 39 L N 7.673 128.917 121.223 0.036 0.000 2.272 39 L HA 0.692 5.032 4.340 -0.000 0.000 0.289 39 L C -0.797 176.148 176.870 0.126 0.000 1.032 39 L CA -0.356 54.492 54.840 0.014 0.000 0.810 39 L CB 0.598 42.691 42.059 0.056 0.000 1.205 39 L HN 0.669 nan 8.230 nan 0.000 0.422 40 F N 2.377 122.234 119.950 -0.154 0.000 2.546 40 F HA 0.823 5.350 4.527 -0.000 0.000 0.320 40 F C -0.204 175.579 175.800 -0.027 0.000 1.076 40 F CA -0.772 57.169 58.000 -0.099 0.000 0.928 40 F CB 1.501 40.342 39.000 -0.266 0.000 1.189 40 F HN 0.406 nan 8.300 nan 0.000 0.465 41 S N 0.168 116.001 115.700 0.222 0.000 2.648 41 S HA 0.783 5.253 4.470 -0.000 0.000 0.305 41 S C -1.304 173.534 174.600 0.396 0.000 1.094 41 S CA -0.671 57.665 58.200 0.227 0.000 0.983 41 S CB 1.459 64.808 63.200 0.248 0.000 1.101 41 S HN 1.106 nan 8.310 nan 0.000 0.514 42 H N -1.633 117.586 119.070 0.250 0.000 2.974 42 H HA 0.507 5.063 4.556 -0.000 0.000 0.366 42 H C -2.681 172.758 175.328 0.185 0.000 1.155 42 H CA -2.328 53.877 56.048 0.261 0.000 1.186 42 H CB 1.537 31.542 29.762 0.405 0.000 1.799 42 H HN 0.358 nan 8.280 nan 0.000 0.541 43 P HA -0.112 nan 4.420 nan 0.000 0.215 43 P C 0.196 177.469 177.300 -0.044 0.000 1.157 43 P CA 1.807 64.947 63.100 0.066 0.000 0.874 43 P CB 0.293 32.018 31.700 0.041 0.000 0.790 44 A N -1.207 121.421 122.820 -0.321 0.000 2.594 44 A HA 0.414 4.734 4.320 -0.000 0.000 0.296 44 A C -1.229 175.913 177.584 -0.736 0.000 1.056 44 A CA -0.700 51.105 52.037 -0.387 0.000 0.693 44 A CB 0.555 19.454 19.000 -0.169 0.000 1.278 44 A HN -0.166 nan 8.150 nan 0.000 0.408 45 D N 0.080 119.996 120.400 -0.807 0.000 2.361 45 D HA 0.439 5.078 4.640 -0.000 0.000 0.239 45 D C 0.358 175.944 176.300 -1.190 0.000 1.200 45 D CA 0.637 53.716 54.000 -1.534 0.000 0.915 45 D CB -0.138 40.121 40.800 -0.901 0.000 1.170 45 D HN 0.555 nan 8.370 nan 0.000 0.444 46 F N -1.453 117.385 119.950 -1.852 0.000 3.067 46 F HA -0.252 4.275 4.527 -0.000 0.000 0.279 46 F C 0.450 175.928 175.800 -0.537 0.000 0.945 46 F CA 0.544 57.999 58.000 -0.908 0.000 0.948 46 F CB -1.922 36.725 39.000 -0.587 0.000 0.898 46 F HN 0.182 nan 8.300 nan 0.000 0.746 47 T N -3.015 111.343 114.554 -0.326 0.000 2.861 47 T HA 0.542 4.892 4.350 -0.000 0.000 0.287 47 T C -1.384 173.321 174.700 0.009 0.000 1.003 47 T CA -1.875 60.139 62.100 -0.143 0.000 0.977 47 T CB 2.678 71.445 68.868 -0.169 0.000 0.996 47 T HN -0.212 nan 8.240 nan 0.000 0.448 48 P HA -0.060 nan 4.420 nan 0.000 0.215 48 P C 0.933 178.324 177.300 0.152 0.000 1.157 48 P CA 0.470 63.624 63.100 0.089 0.000 0.868 48 P CB -0.191 31.541 31.700 0.055 0.000 0.788 52 T N 1.317 116.044 114.554 0.289 0.000 2.821 52 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 52 T C 1.553 176.362 174.700 0.181 0.000 1.046 52 T CA 1.607 63.826 62.100 0.199 0.000 1.139 52 T CB -0.254 68.698 68.868 0.139 0.000 0.871 52 T HN 0.446 nan 8.240 nan 0.000 0.454 53 E N 0.392 120.732 120.200 0.234 0.000 2.072 53 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 53 E C 1.819 178.548 176.600 0.214 0.000 0.985 53 E CA 0.998 57.483 56.400 0.142 0.000 0.801 53 E CB -0.315 29.485 29.700 0.167 0.000 0.750 53 E HN 0.489 nan 8.360 nan 0.000 0.452 54 F N 0.579 120.700 119.950 0.285 0.000 2.134 54 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 54 F C 2.307 178.239 175.800 0.220 0.000 1.097 54 F CA 0.826 59.005 58.000 0.298 0.000 1.264 54 F CB -0.506 38.498 39.000 0.007 0.000 1.001 54 F HN -0.119 nan 8.300 nan 0.000 0.479 55 V N -1.505 118.575 119.914 0.276 0.000 2.427 55 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 55 V C 2.480 178.652 176.094 0.131 0.000 1.051 55 V CA 1.952 64.357 62.300 0.174 0.000 1.048 55 V CB -0.815 31.091 31.823 0.139 0.000 0.666 55 V HN 0.375 nan 8.190 nan 0.000 0.456 56 S N -0.613 115.125 115.700 0.065 0.000 2.355 56 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 56 S C 1.862 176.429 174.600 -0.054 0.000 1.031 56 S CA 1.495 59.661 58.200 -0.057 0.000 0.993 56 S CB -0.361 62.714 63.200 -0.208 0.000 0.859 56 S HN 0.486 nan 8.310 nan 0.000 0.453 57 F N 2.001 121.907 119.950 -0.074 0.000 2.126 57 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 57 F C 2.589 178.475 175.800 0.145 0.000 1.096 57 F CA 0.988 58.921 58.000 -0.112 0.000 1.255 57 F CB -0.964 37.763 39.000 -0.455 0.000 0.997 57 F HN 0.273 nan 8.300 nan 0.000 0.479 58 A N -0.114 122.970 122.820 0.440 0.000 1.902 58 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 58 A C 2.355 180.106 177.584 0.278 0.000 1.181 58 A CA 1.326 53.587 52.037 0.372 0.000 0.623 58 A CB -0.528 18.604 19.000 0.221 0.000 0.818 58 A HN 0.163 nan 8.150 nan 0.000 0.443 59 R N -0.498 120.117 120.500 0.191 0.000 2.193 59 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 59 R C 1.198 177.589 176.300 0.152 0.000 1.110 59 R CA 1.125 57.308 56.100 0.138 0.000 0.988 59 R CB -0.251 30.095 30.300 0.077 0.000 0.871 59 R HN 0.524 nan 8.270 nan 0.000 0.458 60 R N -1.032 119.586 120.500 0.197 0.000 2.507 60 R HA 0.082 4.422 4.340 -0.000 0.000 0.298 60 R C 1.124 177.627 176.300 0.338 0.000 0.999 60 R CA -0.229 55.971 56.100 0.166 0.000 1.082 60 R CB 0.098 30.440 30.300 0.069 0.000 1.246 60 R HN 0.194 nan 8.270 nan 0.000 0.553 61 Y N 1.944 122.402 120.300 0.263 0.000 2.165 61 Y HA -0.270 4.279 4.550 -0.000 0.000 0.286 61 Y C 2.026 178.066 175.900 0.233 0.000 1.155 61 Y CA 1.572 59.845 58.100 0.288 0.000 1.164 61 Y CB 0.401 39.006 38.460 0.242 0.000 0.978 61 Y HN 0.018 nan 8.280 nan 0.000 0.513 62 E N 0.320 120.609 120.200 0.149 0.000 2.058 62 E HA -0.222 4.127 4.350 -0.000 0.000 0.194 62 E C 1.811 178.396 176.600 -0.025 0.000 0.997 62 E CA 1.478 57.901 56.400 0.039 0.000 0.801 62 E CB -0.494 29.255 29.700 0.080 0.000 0.746 62 E HN 0.594 nan 8.360 nan 0.000 0.450 63 D N -0.031 120.347 120.400 -0.037 0.000 2.133 63 D HA -0.152 4.487 4.640 -0.000 0.000 0.195 63 D C 1.926 178.087 176.300 -0.233 0.000 0.997 63 D CA 0.858 54.773 54.000 -0.141 0.000 0.840 63 D CB -0.410 40.237 40.800 -0.256 0.000 0.947 63 D HN 0.158 nan 8.370 nan 0.000 0.452 64 F N 1.130 120.974 119.950 -0.177 0.000 2.146 64 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 64 F C 2.648 178.313 175.800 -0.225 0.000 1.096 64 F CA 0.764 58.636 58.000 -0.214 0.000 1.275 64 F CB -0.320 38.540 39.000 -0.234 0.000 1.008 64 F HN -0.129 nan 8.300 nan 0.000 0.480 65 Q N 0.434 120.166 119.800 -0.113 0.000 2.084 65 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 65 Q C 2.315 178.278 176.000 -0.061 0.000 0.978 65 Q CA 1.399 57.120 55.803 -0.137 0.000 0.844 65 Q CB -0.602 28.013 28.738 -0.205 0.000 0.898 65 Q HN 0.430 nan 8.270 nan 0.000 0.426 66 R N 0.217 120.684 120.500 -0.055 0.000 2.159 66 R HA -0.063 4.276 4.340 -0.000 0.000 0.237 66 R C 2.110 178.380 176.300 -0.049 0.000 1.131 66 R CA 0.788 56.865 56.100 -0.038 0.000 0.982 66 R CB -0.229 30.054 30.300 -0.029 0.000 0.868 66 R HN 0.239 nan 8.270 nan 0.000 0.453 67 L N -0.625 120.553 121.223 -0.076 0.000 2.591 67 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 67 L C 1.003 177.797 176.870 -0.127 0.000 1.133 67 L CA 0.288 55.056 54.840 -0.122 0.000 0.880 67 L CB 0.179 42.129 42.059 -0.182 0.000 1.033 67 L HN 0.379 nan 8.230 nan 0.000 0.450 68 G N 0.815 109.583 108.800 -0.054 0.000 2.160 68 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 68 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 68 G C -0.106 174.815 174.900 0.035 0.000 1.022 68 G CA -0.015 45.087 45.100 0.003 0.000 0.741 68 G HN 0.116 nan 8.290 nan 0.000 0.508 69 V N 0.698 120.622 119.914 0.017 0.000 2.417 69 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 69 V C -0.062 176.050 176.094 0.030 0.000 1.024 69 V CA -1.052 61.292 62.300 0.073 0.000 0.861 69 V CB 1.827 33.725 31.823 0.125 0.000 0.985 69 V HN 0.284 nan 8.190 nan 0.000 0.436 70 D N 3.486 123.894 120.400 0.014 0.000 2.229 70 D HA 0.590 5.230 4.640 -0.000 0.000 0.249 70 D C -0.583 175.594 176.300 -0.204 0.000 1.027 70 D CA -0.184 53.786 54.000 -0.049 0.000 0.923 70 D CB 2.237 43.063 40.800 0.043 0.000 1.174 70 D HN 0.311 nan 8.370 nan 0.000 0.443 71 L N 2.108 123.211 121.223 -0.201 0.000 2.325 71 L HA 0.632 4.972 4.340 -0.000 0.000 0.278 71 L C -0.052 176.653 176.870 -0.274 0.000 1.023 71 L CA -0.765 53.829 54.840 -0.410 0.000 0.811 71 L CB 2.082 43.620 42.059 -0.870 0.000 1.249 71 L HN 0.218 nan 8.230 nan 0.000 0.431 72 I N 0.796 121.136 120.570 -0.384 0.000 2.649 72 I HA 0.572 4.742 4.170 -0.000 0.000 0.289 72 I C -0.329 175.340 176.117 -0.747 0.000 1.222 72 I CA -0.163 60.938 61.300 -0.333 0.000 1.046 72 I CB 1.895 39.767 38.000 -0.213 0.000 1.272 72 I HN 0.648 nan 8.210 nan 0.000 0.425 73 G N 6.397 114.770 108.800 -0.711 0.000 2.511 73 G HA2 0.722 4.682 3.960 -0.000 0.000 0.316 73 G HA3 0.722 4.682 3.960 -0.000 0.000 0.316 73 G C -1.686 172.957 174.900 -0.428 0.000 1.210 73 G CA -0.672 43.840 45.100 -0.979 0.000 0.969 73 G HN 0.683 nan 8.290 nan 0.000 0.492 74 L N -0.224 120.830 121.223 -0.280 0.000 2.505 74 L HA 0.724 5.064 4.340 -0.000 0.000 0.259 74 L C -0.611 176.394 176.870 0.225 0.000 0.952 74 L CA -0.546 54.288 54.840 -0.009 0.000 0.840 74 L CB 2.164 44.231 42.059 0.013 0.000 1.358 74 L HN 0.843 nan 8.230 nan 0.000 0.409 75 S N 1.970 117.853 115.700 0.305 0.000 2.588 75 S HA 0.431 4.901 4.470 -0.000 0.000 0.269 75 S C 0.255 174.990 174.600 0.225 0.000 1.157 75 S CA -0.278 58.137 58.200 0.358 0.000 0.824 75 S CB 1.714 65.184 63.200 0.451 0.000 1.126 75 S HN 0.449 nan 8.310 nan 0.000 0.464 76 V N 1.733 121.723 119.914 0.126 0.000 3.041 76 V HA 0.069 4.189 4.120 -0.000 0.000 0.260 76 V C 1.006 177.110 176.094 0.016 0.000 1.105 76 V CA 0.985 63.313 62.300 0.047 0.000 1.125 76 V CB -0.853 30.954 31.823 -0.026 0.000 0.730 76 V HN 0.725 nan 8.190 nan 0.000 0.479 77 D N 1.089 121.517 120.400 0.046 0.000 2.363 77 D HA 0.182 4.822 4.640 -0.000 0.000 0.240 77 D C 0.688 176.844 176.300 -0.239 0.000 1.236 77 D CA 0.457 54.434 54.000 -0.039 0.000 0.927 77 D CB 1.134 41.939 40.800 0.008 0.000 1.150 77 D HN 0.431 nan 8.370 nan 0.000 0.458 78 S N -0.917 114.641 115.700 -0.237 0.000 2.614 78 S HA 0.100 4.570 4.470 -0.000 0.000 0.265 78 S C 1.558 175.802 174.600 -0.594 0.000 1.303 78 S CA -0.491 57.533 58.200 -0.293 0.000 1.000 78 S CB 1.270 64.446 63.200 -0.041 0.000 0.935 78 S HN 0.345 nan 8.310 nan 0.000 0.551 79 V N -0.845 118.712 119.914 -0.595 0.000 2.490 79 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 79 V C 1.820 177.646 176.094 -0.446 0.000 1.061 79 V CA 1.468 63.436 62.300 -0.554 0.000 1.064 79 V CB -1.616 29.909 31.823 -0.497 0.000 0.670 79 V HN 0.782 nan 8.190 nan 0.000 0.461 80 F N 1.637 121.555 119.950 -0.053 0.000 2.171 80 F HA -0.027 4.500 4.527 -0.000 0.000 0.300 80 F C 2.790 178.633 175.800 0.072 0.000 1.090 80 F CA 1.673 59.685 58.000 0.020 0.000 1.293 80 F CB -1.218 37.792 39.000 0.017 0.000 1.013 80 F HN 0.107 nan 8.300 nan 0.000 0.486 81 S N -1.164 114.632 115.700 0.159 0.000 2.368 81 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 81 S C 1.815 176.568 174.600 0.254 0.000 1.029 81 S CA 1.097 59.435 58.200 0.230 0.000 0.988 81 S CB -0.446 62.844 63.200 0.151 0.000 0.838 81 S HN 0.356 nan 8.310 nan 0.000 0.462 82 H N 1.515 120.638 119.070 0.089 0.000 2.352 82 H HA 0.013 4.569 4.556 -0.000 0.000 0.299 82 H C 2.037 177.406 175.328 0.068 0.000 1.097 82 H CA 1.115 57.216 56.048 0.088 0.000 1.311 82 H CB -0.634 29.135 29.762 0.012 0.000 1.377 82 H HN 0.383 nan 8.280 nan 0.000 0.504 83 I N 0.132 120.819 120.570 0.196 0.000 2.286 83 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 83 I C 2.235 178.459 176.117 0.177 0.000 1.104 83 I CA 0.819 62.202 61.300 0.138 0.000 1.397 83 I CB -0.140 37.929 38.000 0.115 0.000 1.072 83 I HN 0.036 nan 8.210 nan 0.000 0.417 84 K N 0.143 120.700 120.400 0.262 0.000 2.147 84 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 84 K C 1.773 178.609 176.600 0.392 0.000 1.049 84 K CA 1.219 57.724 56.287 0.363 0.000 0.936 84 K CB -0.475 32.311 32.500 0.477 0.000 0.722 84 K HN 0.414 nan 8.250 nan 0.000 0.446 85 W N 2.289 123.507 121.300 -0.137 0.000 2.407 85 W HA -0.069 4.591 4.660 -0.000 0.000 0.305 85 W C 1.743 178.151 176.519 -0.186 0.000 1.196 85 W CA 1.153 58.137 57.345 -0.601 0.000 1.311 85 W CB -0.241 28.674 29.460 -0.910 0.000 1.135 85 W HN -0.050 nan 8.180 nan 0.000 0.514 86 K N 0.056 120.361 120.400 -0.159 0.000 2.097 86 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 86 K C 2.035 178.593 176.600 -0.070 0.000 1.049 86 K CA 1.872 58.002 56.287 -0.262 0.000 0.933 86 K CB -0.424 31.954 32.500 -0.202 0.000 0.717 86 K HN 0.316 nan 8.250 nan 0.000 0.442 87 E N 0.115 120.353 120.200 0.064 0.000 2.077 87 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 87 E C 1.876 178.579 176.600 0.171 0.000 0.989 87 E CA 1.198 57.661 56.400 0.105 0.000 0.800 87 E CB -0.231 29.558 29.700 0.148 0.000 0.746 87 E HN 0.434 nan 8.360 nan 0.000 0.452 88 W N 1.260 122.653 121.300 0.154 0.000 2.335 88 W HA -0.169 4.491 4.660 -0.000 0.000 0.311 88 W C 1.926 178.583 176.519 0.231 0.000 1.213 88 W CA 1.909 59.441 57.345 0.313 0.000 1.274 88 W CB -0.176 29.541 29.460 0.427 0.000 1.148 88 W HN 0.064 nan 8.180 nan 0.000 0.498 89 I N 0.445 121.252 120.570 0.394 0.000 2.163 89 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 89 I C 2.501 178.593 176.117 -0.040 0.000 1.085 89 I CA 2.109 63.524 61.300 0.192 0.000 1.347 89 I CB -0.823 37.162 38.000 -0.025 0.000 1.044 89 I HN 0.119 nan 8.210 nan 0.000 0.408 90 E N 1.235 121.397 120.200 -0.064 0.000 2.058 90 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 90 E C 2.379 178.885 176.600 -0.156 0.000 0.997 90 E CA 1.405 57.748 56.400 -0.094 0.000 0.801 90 E CB -0.042 29.612 29.700 -0.077 0.000 0.746 90 E HN 0.296 nan 8.360 nan 0.000 0.450 91 R N -1.085 119.286 120.500 -0.214 0.000 2.092 91 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 91 R C 1.697 177.630 176.300 -0.612 0.000 1.119 91 R CA 1.891 57.761 56.100 -0.384 0.000 0.970 91 R CB -0.081 29.959 30.300 -0.432 0.000 0.864 91 R HN 0.310 nan 8.270 nan 0.000 0.440 92 H N -1.446 117.286 119.070 -0.563 0.000 2.553 92 H HA 0.213 4.769 4.556 -0.000 0.000 0.276 92 H C 1.336 176.453 175.328 -0.351 0.000 0.979 92 H CA 1.066 56.744 56.048 -0.617 0.000 1.268 92 H CB 0.595 29.558 29.762 -1.332 0.000 1.450 92 H HN 0.152 nan 8.280 nan 0.000 0.527 93 I N -1.505 118.967 120.570 -0.162 0.000 3.939 93 I HA 0.204 4.374 4.170 -0.000 0.000 0.313 93 I C 1.068 177.158 176.117 -0.045 0.000 1.274 93 I CA 0.511 61.788 61.300 -0.039 0.000 1.301 93 I CB 0.871 38.899 38.000 0.047 0.000 1.105 93 I HN 0.367 nan 8.210 nan 0.000 0.427 94 G N 2.391 111.142 108.800 -0.082 0.000 2.149 94 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.235 94 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.235 94 G C -0.127 174.749 174.900 -0.039 0.000 1.018 94 G CA 0.303 45.363 45.100 -0.066 0.000 0.728 94 G HN 0.314 nan 8.290 nan 0.000 0.508 95 V N -0.479 119.413 119.914 -0.036 0.000 2.686 95 V HA 0.828 4.947 4.120 -0.000 0.000 0.306 95 V C 0.030 176.097 176.094 -0.045 0.000 1.065 95 V CA -0.843 61.444 62.300 -0.021 0.000 0.894 95 V CB 1.681 33.511 31.823 0.012 0.000 1.004 95 V HN 0.631 nan 8.190 nan 0.000 0.424 96 R N 5.488 125.956 120.500 -0.053 0.000 2.312 96 R HA 0.547 4.887 4.340 -0.000 0.000 0.311 96 R C -1.029 175.194 176.300 -0.129 0.000 1.004 96 R CA -0.750 55.296 56.100 -0.090 0.000 0.902 96 R CB 1.253 31.506 30.300 -0.079 0.000 1.073 96 R HN 0.689 nan 8.270 nan 0.000 0.457 97 I N 8.397 128.843 120.570 -0.205 0.000 2.421 97 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 97 I C -1.171 174.697 176.117 -0.416 0.000 1.089 97 I CA -2.609 58.473 61.300 -0.363 0.000 1.354 97 I CB 1.422 39.126 38.000 -0.492 0.000 1.413 97 I HN 0.646 nan 8.210 nan 0.000 0.513 98 P HA -0.067 nan 4.420 nan 0.000 0.227 98 P C 0.123 177.322 177.300 -0.169 0.000 1.161 98 P CA 0.793 63.684 63.100 -0.348 0.000 0.788 98 P CB 0.084 31.383 31.700 -0.668 0.000 0.822 99 F N 0.394 120.236 119.950 -0.179 0.000 2.450 99 F HA 0.779 5.306 4.527 -0.000 0.000 0.328 99 F C -2.587 173.050 175.800 -0.271 0.000 1.068 99 F CA -3.839 54.108 58.000 -0.090 0.000 1.007 99 F CB -0.849 38.118 39.000 -0.056 0.000 1.251 99 F HN -0.300 nan 8.300 nan 0.000 0.492 100 P HA 0.400 nan 4.420 nan 0.000 0.276 100 P C -0.885 176.248 177.300 -0.279 0.000 1.252 100 P CA -0.137 62.528 63.100 -0.724 0.000 0.802 100 P CB 1.895 33.213 31.700 -0.638 0.000 1.035 101 I N 1.366 121.774 120.570 -0.270 0.000 2.512 101 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 101 I C 0.567 176.647 176.117 -0.062 0.000 1.069 101 I CA -1.025 60.144 61.300 -0.219 0.000 1.056 101 I CB 1.775 39.506 38.000 -0.449 0.000 1.229 101 I HN 0.170 nan 8.210 nan 0.000 0.429 102 I N 4.786 125.332 120.570 -0.040 0.000 2.692 102 I HA 0.196 4.366 4.170 -0.000 0.000 0.284 102 I C 0.720 176.971 176.117 0.224 0.000 1.159 102 I CA 0.214 61.539 61.300 0.041 0.000 1.423 102 I CB 0.872 38.877 38.000 0.008 0.000 1.380 102 I HN 0.644 nan 8.210 nan 0.000 0.580 103 A N 4.466 127.365 122.820 0.130 0.000 2.291 103 A HA 0.410 4.730 4.320 -0.000 0.000 0.311 103 A C -0.582 177.012 177.584 0.017 0.000 1.224 103 A CA -0.373 51.695 52.037 0.052 0.000 0.821 103 A CB 0.589 19.472 19.000 -0.195 0.000 1.172 103 A HN 0.704 nan 8.150 nan 0.000 0.494 104 D N 3.447 123.874 120.400 0.045 0.000 2.749 104 D HA 0.370 5.010 4.640 -0.000 0.000 0.338 104 D C -1.930 174.375 176.300 0.008 0.000 1.236 104 D CA -1.691 52.327 54.000 0.029 0.000 0.845 104 D CB 0.796 41.630 40.800 0.057 0.000 1.080 104 D HN 0.198 nan 8.370 nan 0.000 0.497 105 P HA -0.162 nan 4.420 nan 0.000 0.219 105 P C 0.986 178.273 177.300 -0.022 0.000 1.144 105 P CA 1.075 64.160 63.100 -0.026 0.000 0.806 105 P CB 0.300 31.985 31.700 -0.026 0.000 0.771 106 Q N -3.076 116.716 119.800 -0.012 0.000 2.246 106 Q HA 0.247 4.586 4.340 -0.000 0.000 0.222 106 Q C 1.402 177.399 176.000 -0.005 0.000 0.851 106 Q CA 0.770 56.566 55.803 -0.011 0.000 0.945 106 Q CB 0.540 29.274 28.738 -0.006 0.000 1.122 106 Q HN 0.259 nan 8.270 nan 0.000 0.508 107 G N 0.513 109.317 108.800 0.006 0.000 2.176 107 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 107 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 107 G C 1.034 175.950 174.900 0.026 0.000 0.979 107 G CA 0.844 45.957 45.100 0.021 0.000 0.641 107 G HN 0.320 nan 8.290 nan 0.000 0.530 108 T N 0.569 115.133 114.554 0.018 0.000 2.635 108 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 108 T C 2.539 177.251 174.700 0.020 0.000 1.040 108 T CA 2.191 64.300 62.100 0.015 0.000 1.156 108 T CB -0.298 68.575 68.868 0.009 0.000 0.863 108 T HN 0.417 nan 8.240 nan 0.000 0.430 109 V N 1.494 121.424 119.914 0.026 0.000 2.379 109 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 109 V C 2.865 178.986 176.094 0.046 0.000 1.044 109 V CA 1.502 63.820 62.300 0.029 0.000 1.036 109 V CB -1.227 30.618 31.823 0.038 0.000 0.664 109 V HN 0.533 nan 8.190 nan 0.000 0.453 110 A N 0.084 122.945 122.820 0.069 0.000 1.898 110 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 110 A C 2.405 180.053 177.584 0.106 0.000 1.181 110 A CA 1.615 53.716 52.037 0.107 0.000 0.620 110 A CB -0.445 18.621 19.000 0.110 0.000 0.819 110 A HN 0.483 nan 8.150 nan 0.000 0.442 111 R N -1.172 119.371 120.500 0.071 0.000 2.075 111 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 111 R C 2.420 178.751 176.300 0.053 0.000 1.126 111 R CA 1.463 57.600 56.100 0.063 0.000 0.963 111 R CB -0.278 30.045 30.300 0.039 0.000 0.858 111 R HN 0.414 nan 8.270 nan 0.000 0.435 112 R N 1.360 121.878 120.500 0.030 0.000 2.105 112 R HA -0.083 4.257 4.340 -0.000 0.000 0.239 112 R C 1.555 177.853 176.300 -0.004 0.000 1.135 112 R CA 1.521 57.621 56.100 -0.000 0.000 0.967 112 R CB -0.404 29.880 30.300 -0.027 0.000 0.861 112 R HN 0.232 nan 8.270 nan 0.000 0.442 113 L N -0.901 120.342 121.223 0.034 0.000 2.607 113 L HA 0.315 4.655 4.340 -0.000 0.000 0.228 113 L C 0.979 178.010 176.870 0.268 0.000 1.123 113 L CA 0.289 55.190 54.840 0.103 0.000 0.890 113 L CB 0.058 42.154 42.059 0.063 0.000 1.103 113 L HN 0.519 nan 8.230 nan 0.000 0.468 114 G N 0.845 109.757 108.800 0.187 0.000 2.179 114 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 114 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 114 G C 0.647 175.736 174.900 0.315 0.000 1.010 114 G CA 0.258 45.477 45.100 0.198 0.000 0.736 114 G HN 0.383 nan 8.290 nan 0.000 0.513 115 L N -1.004 120.412 121.223 0.322 0.000 2.627 115 L HA 0.289 4.629 4.340 -0.000 0.000 0.233 115 L C 1.015 178.034 176.870 0.249 0.000 1.144 115 L CA -0.119 54.918 54.840 0.329 0.000 0.892 115 L CB 0.169 42.419 42.059 0.318 0.000 1.039 115 L HN 0.193 nan 8.230 nan 0.000 0.442 116 L N 0.206 121.586 121.223 0.262 0.000 2.353 116 L HA 0.259 4.599 4.340 -0.000 0.000 0.269 116 L C 0.556 177.591 176.870 0.274 0.000 1.085 116 L CA 0.037 55.000 54.840 0.205 0.000 0.938 116 L CB -0.386 41.750 42.059 0.128 0.000 1.312 116 L HN 0.121 nan 8.230 nan 0.000 0.429 117 H N 1.218 120.327 119.070 0.065 0.000 2.294 117 H HA 0.378 4.934 4.556 -0.000 0.000 0.318 117 H C 0.429 175.776 175.328 0.031 0.000 1.644 117 H CA -0.273 55.793 56.048 0.030 0.000 1.466 117 H CB 0.884 30.659 29.762 0.020 0.000 1.735 117 H HN 0.483 nan 8.280 nan 0.000 0.676 118 A N 0.202 123.119 122.820 0.161 0.000 2.507 118 A HA 0.034 4.354 4.320 -0.000 0.000 0.270 118 A C 1.405 179.042 177.584 0.088 0.000 1.318 118 A CA -0.074 52.015 52.037 0.085 0.000 0.924 118 A CB -0.167 18.854 19.000 0.035 0.000 1.061 118 A HN 0.739 nan 8.150 nan 0.000 0.516 119 E N -0.066 120.205 120.200 0.118 0.000 2.478 119 E HA 0.128 4.478 4.350 -0.000 0.000 0.194 119 E C -0.838 175.810 176.600 0.080 0.000 1.045 119 E CA 0.378 56.833 56.400 0.091 0.000 0.868 119 E CB 0.177 29.936 29.700 0.099 0.000 0.885 119 E HN 0.348 nan 8.360 nan 0.000 0.505 120 S N -0.654 115.101 115.700 0.093 0.000 2.574 120 S HA 0.263 4.733 4.470 -0.000 0.000 0.331 120 S C -0.832 173.832 174.600 0.106 0.000 0.901 120 S CA -0.431 57.826 58.200 0.095 0.000 0.834 120 S CB 1.007 64.270 63.200 0.105 0.000 1.102 120 S HN 0.348 nan 8.310 nan 0.000 0.473 121 A N 2.924 125.793 122.820 0.081 0.000 2.492 121 A HA 0.658 4.978 4.320 -0.000 0.000 0.236 121 A C 1.041 178.663 177.584 0.064 0.000 1.078 121 A CA 1.076 53.150 52.037 0.061 0.000 0.773 121 A CB -0.627 18.397 19.000 0.041 0.000 1.023 121 A HN 2.368 nan 8.150 nan 0.000 0.504 122 T N -1.053 113.508 114.554 0.011 0.000 0.541 122 T HA -0.152 4.198 4.350 -0.000 0.000 0.774 122 T C -0.150 174.533 174.700 -0.030 0.000 0.992 122 T CA 0.883 62.925 62.100 -0.096 0.000 4.077 122 T CB -1.692 67.054 68.868 -0.203 0.000 2.303 122 T HN 2.608 nan 8.240 nan 0.000 0.398 123 H N -1.163 117.921 119.070 0.023 0.000 3.675 123 H HA -0.106 4.450 4.556 -0.000 0.000 0.277 123 H C 0.699 176.056 175.328 0.049 0.000 0.717 123 H CA 0.858 56.918 56.048 0.020 0.000 0.819 123 H CB -1.412 28.352 29.762 0.003 0.000 1.377 123 H HN 1.064 nan 8.280 nan 0.000 0.307 124 T N 2.523 117.176 114.554 0.165 0.000 2.860 124 T HA 0.367 4.717 4.350 -0.000 0.000 0.299 124 T C 1.323 176.107 174.700 0.140 0.000 1.045 124 T CA -0.205 61.986 62.100 0.151 0.000 1.071 124 T CB 0.990 69.960 68.868 0.171 0.000 0.985 124 T HN 0.499 nan 8.240 nan 0.000 0.537 125 V N 1.559 121.526 119.914 0.087 0.000 3.319 125 V HA 0.396 4.516 4.120 -0.000 0.000 0.303 125 V C 0.768 176.940 176.094 0.130 0.000 1.094 125 V CA -0.700 61.619 62.300 0.032 0.000 1.106 125 V CB 0.220 31.890 31.823 -0.255 0.000 1.099 125 V HN 0.740 nan 8.190 nan 0.000 0.476 126 R N 1.946 122.535 120.500 0.149 0.000 4.860 126 R HA 0.277 4.617 4.340 -0.000 0.000 0.191 126 R C 0.697 177.088 176.300 0.151 0.000 1.936 126 R CA 0.365 56.581 56.100 0.192 0.000 1.609 126 R CB -0.369 30.058 30.300 0.211 0.000 1.392 126 R HN 1.004 nan 8.270 nan 0.000 0.844 127 G N 0.116 108.996 108.800 0.132 0.000 2.503 127 G HA2 0.336 4.296 3.960 -0.000 0.000 0.257 127 G HA3 0.336 4.296 3.960 -0.000 0.000 0.257 127 G C -0.511 174.389 174.900 -0.001 0.000 1.214 127 G CA -0.237 44.828 45.100 -0.058 0.000 0.839 127 G HN 0.156 nan 8.290 nan 0.000 0.559 128 V N 1.828 121.616 119.914 -0.210 0.000 2.567 128 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 128 V C -1.209 174.841 176.094 -0.072 0.000 1.047 128 V CA -0.637 61.665 62.300 0.003 0.000 0.880 128 V CB 1.255 33.068 31.823 -0.016 0.000 1.009 128 V HN 0.581 nan 8.190 nan 0.000 0.429 129 F N 4.728 124.666 119.950 -0.020 0.000 2.458 129 F HA 0.658 5.185 4.527 -0.000 0.000 0.336 129 F C 0.202 175.952 175.800 -0.083 0.000 1.114 129 F CA -0.939 57.054 58.000 -0.011 0.000 0.987 129 F CB 1.607 40.676 39.000 0.114 0.000 1.130 129 F HN 0.223 nan 8.300 nan 0.000 0.458 130 I N 4.069 124.697 120.570 0.096 0.000 2.362 130 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 130 I C -0.994 175.066 176.117 -0.095 0.000 0.994 130 I CA -0.856 60.452 61.300 0.014 0.000 1.158 130 I CB 1.580 39.645 38.000 0.107 0.000 1.315 130 I HN 0.199 nan 8.210 nan 0.000 0.451 131 V N 4.972 124.664 119.914 -0.369 0.000 2.540 131 V HA 0.266 4.386 4.120 -0.000 0.000 0.302 131 V C -0.375 175.350 176.094 -0.615 0.000 1.035 131 V CA -0.778 61.177 62.300 -0.576 0.000 0.873 131 V CB 1.945 33.039 31.823 -1.214 0.000 0.992 131 V HN 0.789 nan 8.190 nan 0.000 0.428 132 D N 3.967 123.866 120.400 -0.835 0.000 2.411 132 D HA 0.377 5.017 4.640 -0.000 0.000 0.251 132 D C 1.145 176.942 176.300 -0.838 0.000 1.201 132 D CA -0.114 52.936 54.000 -1.582 0.000 0.996 132 D CB 1.311 41.108 40.800 -1.672 0.000 1.101 132 D HN 0.525 nan 8.370 nan 0.000 0.504 133 A N -0.239 122.083 122.820 -0.830 0.000 2.225 133 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 133 A C 1.733 179.240 177.584 -0.128 0.000 1.164 133 A CA 0.779 52.687 52.037 -0.214 0.000 0.710 133 A CB -0.623 18.374 19.000 -0.005 0.000 0.780 133 A HN 0.538 nan 8.150 nan 0.000 0.473 134 R N -1.519 118.859 120.500 -0.203 0.000 2.334 134 R HA 0.278 4.618 4.340 -0.000 0.000 0.216 134 R C 1.147 177.415 176.300 -0.054 0.000 0.905 134 R CA 0.463 56.505 56.100 -0.097 0.000 1.064 134 R CB 0.123 30.363 30.300 -0.101 0.000 1.046 134 R HN 0.581 nan 8.270 nan 0.000 0.508 135 G N 0.990 109.752 108.800 -0.064 0.000 2.136 135 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.242 135 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.242 135 G C -0.022 174.891 174.900 0.022 0.000 0.989 135 G CA -0.055 45.067 45.100 0.037 0.000 0.682 135 G HN 0.138 nan 8.290 nan 0.000 0.522 136 V N 1.814 121.673 119.914 -0.091 0.000 2.394 136 V HA 0.467 4.587 4.120 -0.000 0.000 0.282 136 V C 1.075 177.112 176.094 -0.096 0.000 1.031 136 V CA -0.843 61.418 62.300 -0.065 0.000 0.881 136 V CB 1.594 33.362 31.823 -0.092 0.000 0.982 136 V HN 0.317 nan 8.190 nan 0.000 0.451 137 I N 6.354 126.939 120.570 0.024 0.000 2.581 137 I HA 0.173 4.343 4.170 -0.000 0.000 0.285 137 I C 1.242 177.369 176.117 0.017 0.000 1.129 137 I CA 0.070 61.411 61.300 0.069 0.000 1.397 137 I CB 0.347 38.469 38.000 0.203 0.000 1.399 137 I HN 0.616 nan 8.210 nan 0.000 0.537 138 R N 3.657 124.153 120.500 -0.007 0.000 2.307 138 R HA 0.310 4.650 4.340 -0.000 0.000 0.200 138 R C 0.049 176.375 176.300 0.044 0.000 0.893 138 R CA 0.292 56.398 56.100 0.010 0.000 1.042 138 R CB 0.646 30.951 30.300 0.007 0.000 1.059 138 R HN 0.601 nan 8.270 nan 0.000 0.530 142 Y N 1.723 122.101 120.300 0.130 0.000 2.646 142 Y HA 0.488 5.038 4.550 -0.000 0.000 0.334 142 Y C -0.358 175.631 175.900 0.149 0.000 1.004 142 Y CA -0.446 57.723 58.100 0.115 0.000 1.301 142 Y CB 1.031 39.535 38.460 0.074 0.000 1.093 142 Y HN 0.311 nan 8.280 nan 0.000 0.530 143 Y N 4.384 124.746 120.300 0.103 0.000 2.334 143 Y HA 0.392 4.942 4.550 -0.000 0.000 0.325 143 Y C -1.656 174.299 175.900 0.091 0.000 1.308 143 Y CA -1.925 56.225 58.100 0.084 0.000 1.389 143 Y CB 0.837 39.333 38.460 0.059 0.000 1.328 143 Y HN 0.323 nan 8.280 nan 0.000 0.532 147 L N 2.609 123.909 121.223 0.128 0.000 2.318 147 L HA 0.681 5.021 4.340 -0.000 0.000 0.277 147 L C 0.225 177.206 176.870 0.184 0.000 1.008 147 L CA 0.166 55.100 54.840 0.157 0.000 0.846 147 L CB 0.975 43.141 42.059 0.179 0.000 1.220 147 L HN 0.223 nan 8.230 nan 0.000 0.423 148 G N 4.990 113.860 108.800 0.117 0.000 2.491 148 G HA2 0.203 4.163 3.960 -0.000 0.000 0.238 148 G HA3 0.203 4.163 3.960 -0.000 0.000 0.238 148 G C 0.235 175.112 174.900 -0.038 0.000 1.277 148 G CA -0.418 44.712 45.100 0.050 0.000 0.851 148 G HN 0.712 nan 8.290 nan 0.000 0.573 149 R N -0.027 120.317 120.500 -0.260 0.000 2.726 149 R HA 0.251 4.591 4.340 -0.000 0.000 0.272 149 R C 0.030 176.130 176.300 -0.334 0.000 1.097 149 R CA -0.492 55.252 56.100 -0.593 0.000 1.198 149 R CB 0.684 30.551 30.300 -0.723 0.000 1.114 149 R HN 0.347 nan 8.270 nan 0.000 0.550 150 L N 2.840 123.892 121.223 -0.285 0.000 2.283 150 L HA 0.143 4.482 4.340 -0.000 0.000 0.281 150 L C 0.712 177.425 176.870 -0.262 0.000 1.033 150 L CA -0.311 54.427 54.840 -0.170 0.000 0.848 150 L CB 1.435 43.472 42.059 -0.036 0.000 1.226 150 L HN 0.576 nan 8.230 nan 0.000 0.429 151 V N 3.257 122.949 119.914 -0.370 0.000 2.515 151 V HA -0.194 3.925 4.120 -0.000 0.000 0.250 151 V C 1.793 177.690 176.094 -0.329 0.000 1.058 151 V CA 1.443 63.453 62.300 -0.484 0.000 1.064 151 V CB -0.415 30.966 31.823 -0.737 0.000 0.675 151 V HN 0.728 nan 8.190 nan 0.000 0.461 152 D N 0.081 120.320 120.400 -0.267 0.000 2.178 152 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 152 D C 2.190 178.366 176.300 -0.206 0.000 0.980 152 D CA 1.453 55.297 54.000 -0.261 0.000 0.842 152 D CB -0.002 40.715 40.800 -0.138 0.000 0.948 152 D HN 0.550 nan 8.370 nan 0.000 0.472 153 E N 0.813 120.938 120.200 -0.125 0.000 2.208 153 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 153 E C 2.042 178.604 176.600 -0.062 0.000 0.988 153 E CA 0.488 56.857 56.400 -0.053 0.000 0.828 153 E CB -0.327 29.374 29.700 0.001 0.000 0.763 153 E HN 0.295 nan 8.360 nan 0.000 0.478 154 I N 0.059 120.569 120.570 -0.099 0.000 2.394 154 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 154 I C 2.143 178.214 176.117 -0.078 0.000 1.136 154 I CA 0.665 61.950 61.300 -0.027 0.000 1.425 154 I CB -0.142 37.885 38.000 0.046 0.000 1.079 154 I HN 0.171 nan 8.210 nan 0.000 0.425 155 L N 0.124 121.150 121.223 -0.328 0.000 2.056 155 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 155 L C 2.784 179.467 176.870 -0.311 0.000 1.078 155 L CA 1.217 55.654 54.840 -0.672 0.000 0.749 155 L CB -0.493 40.662 42.059 -1.506 0.000 0.901 155 L HN 0.179 nan 8.230 nan 0.000 0.433 156 R N 0.573 121.012 120.500 -0.102 0.000 2.091 156 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 156 R C 2.300 178.661 176.300 0.101 0.000 1.136 156 R CA 1.617 57.824 56.100 0.178 0.000 0.959 156 R CB -0.276 30.128 30.300 0.172 0.000 0.856 156 R HN 0.297 nan 8.270 nan 0.000 0.437 157 I N 0.183 120.774 120.570 0.036 0.000 2.163 157 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 157 I C 2.236 178.355 176.117 0.004 0.000 1.085 157 I CA 1.198 62.521 61.300 0.039 0.000 1.347 157 I CB -0.180 37.848 38.000 0.048 0.000 1.044 157 I HN 0.055 nan 8.210 nan 0.000 0.408 158 V N 0.765 120.649 119.914 -0.051 0.000 2.358 158 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 158 V C 2.476 178.414 176.094 -0.260 0.000 1.047 158 V CA 1.841 64.025 62.300 -0.195 0.000 1.035 158 V CB -0.694 30.994 31.823 -0.225 0.000 0.658 158 V HN 0.345 nan 8.190 nan 0.000 0.452 159 K N 1.619 121.954 120.400 -0.109 0.000 2.009 159 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 159 K C 2.085 178.641 176.600 -0.074 0.000 1.049 159 K CA 2.109 58.372 56.287 -0.039 0.000 0.929 159 K CB -0.952 31.661 32.500 0.188 0.000 0.714 159 K HN 0.350 nan 8.250 nan 0.000 0.440 160 A N 0.257 123.053 122.820 -0.041 0.000 1.933 160 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 160 A C 2.085 179.550 177.584 -0.197 0.000 1.175 160 A CA 1.453 53.353 52.037 -0.228 0.000 0.628 160 A CB -0.616 18.282 19.000 -0.169 0.000 0.814 160 A HN 0.321 nan 8.150 nan 0.000 0.444 161 L N -0.270 120.899 121.223 -0.090 0.000 2.093 161 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 161 L C 2.296 179.187 176.870 0.035 0.000 1.085 161 L CA 1.892 56.740 54.840 0.012 0.000 0.755 161 L CB -0.647 41.511 42.059 0.165 0.000 0.904 161 L HN 0.359 nan 8.230 nan 0.000 0.435 162 K N -1.089 119.252 120.400 -0.099 0.000 2.025 162 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 162 K C 2.102 178.678 176.600 -0.040 0.000 1.049 162 K CA 1.020 57.266 56.287 -0.068 0.000 0.933 162 K CB -0.214 32.127 32.500 -0.264 0.000 0.714 162 K HN 0.222 nan 8.250 nan 0.000 0.438 163 L N 0.161 121.319 121.223 -0.108 0.000 2.012 163 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 163 L C 2.512 179.314 176.870 -0.114 0.000 1.073 163 L CA 1.585 56.351 54.840 -0.124 0.000 0.748 163 L CB -0.833 41.087 42.059 -0.232 0.000 0.891 163 L HN 0.400 nan 8.230 nan 0.000 0.431 164 G N -0.735 107.981 108.800 -0.140 0.000 2.440 164 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 164 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 164 G C 1.153 176.038 174.900 -0.026 0.000 1.154 164 G CA 0.911 45.950 45.100 -0.102 0.000 0.767 164 G HN 0.315 nan 8.290 nan 0.000 0.552 165 D N 0.635 121.049 120.400 0.023 0.000 2.117 165 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 165 D C 3.021 179.347 176.300 0.043 0.000 0.982 165 D CA 1.579 55.614 54.000 0.058 0.000 0.828 165 D CB -0.250 40.628 40.800 0.130 0.000 0.967 165 D HN 0.468 nan 8.370 nan 0.000 0.464 166 S N 0.262 115.982 115.700 0.033 0.000 2.377 166 S HA -0.029 4.441 4.470 -0.000 0.000 0.223 166 S C 2.100 176.712 174.600 0.019 0.000 1.030 166 S CA 0.421 58.638 58.200 0.029 0.000 0.970 166 S CB -0.586 62.629 63.200 0.024 0.000 0.830 166 S HN 0.202 nan 8.310 nan 0.000 0.473 167 L N 0.802 122.026 121.223 0.002 0.000 2.599 167 L HA 0.259 4.599 4.340 -0.000 0.000 0.230 167 L C 0.084 176.959 176.870 0.007 0.000 1.141 167 L CA -0.020 54.822 54.840 0.003 0.000 0.877 167 L CB -0.686 41.364 42.059 -0.015 0.000 1.009 167 L HN 0.229 nan 8.230 nan 0.000 0.447 168 K N 1.759 122.163 120.400 0.007 0.000 4.007 168 K HA -0.167 4.153 4.320 -0.000 0.000 0.279 168 K C -0.494 176.105 176.600 -0.000 0.000 0.919 168 K CA 0.475 56.769 56.287 0.013 0.000 0.800 168 K CB -0.910 31.609 32.500 0.031 0.000 1.572 168 K HN 0.258 nan 8.250 nan 0.000 0.443 169 R N -0.462 120.021 120.500 -0.029 0.000 2.774 169 R HA 0.664 5.004 4.340 -0.000 0.000 0.272 169 R C -0.714 175.542 176.300 -0.073 0.000 1.000 169 R CA -0.558 55.512 56.100 -0.050 0.000 0.906 169 R CB 1.926 32.182 30.300 -0.072 0.000 1.227 169 R HN 0.298 nan 8.270 nan 0.000 0.468 170 A N 1.065 123.841 122.820 -0.073 0.000 2.294 170 A HA 0.669 4.989 4.320 -0.000 0.000 0.330 170 A C -0.480 177.024 177.584 -0.134 0.000 1.133 170 A CA -0.568 51.418 52.037 -0.085 0.000 0.836 170 A CB 1.123 20.086 19.000 -0.062 0.000 1.190 170 A HN 0.294 nan 8.150 nan 0.000 0.492 171 V N 3.278 123.101 119.914 -0.153 0.000 2.398 171 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 171 V C -1.951 174.095 176.094 -0.081 0.000 1.026 171 V CA -1.285 60.888 62.300 -0.211 0.000 0.868 171 V CB 1.163 32.808 31.823 -0.296 0.000 0.982 171 V HN 0.920 nan 8.190 nan 0.000 0.443 172 P HA 0.289 nan 4.420 nan 0.000 0.272 172 P C -0.164 177.189 177.300 0.087 0.000 1.223 172 P CA -0.150 62.968 63.100 0.029 0.000 0.784 172 P CB 0.890 32.621 31.700 0.051 0.000 0.923 173 A N 1.990 124.836 122.820 0.043 0.000 2.555 173 A HA 0.002 4.322 4.320 -0.000 0.000 0.233 173 A C 0.911 178.541 177.584 0.076 0.000 1.060 173 A CA 0.711 52.778 52.037 0.051 0.000 0.759 173 A CB -0.796 18.218 19.000 0.023 0.000 0.995 173 A HN 0.762 nan 8.150 nan 0.000 0.506 174 D N -1.413 119.032 120.400 0.075 0.000 3.059 174 D HA -0.193 4.447 4.640 -0.000 0.000 0.213 174 D C -0.137 176.204 176.300 0.068 0.000 1.144 174 D CA 1.654 55.685 54.000 0.052 0.000 0.975 174 D CB -1.803 39.001 40.800 0.007 0.000 1.125 174 D HN 0.767 nan 8.370 nan 0.000 0.412 175 W N 2.860 124.139 121.300 -0.034 0.000 2.293 175 W HA 0.130 4.790 4.660 -0.000 0.000 0.342 175 W C -1.477 175.023 176.519 -0.031 0.000 1.274 175 W CA -0.590 56.733 57.345 -0.037 0.000 1.290 175 W CB 0.511 29.951 29.460 -0.032 0.000 1.176 175 W HN -0.100 nan 8.180 nan 0.000 0.570 176 P HA 0.076 nan 4.420 nan 0.000 0.249 176 P C -0.593 176.283 177.300 -0.706 0.000 1.583 176 P CA 0.423 62.503 63.100 -1.700 0.000 0.988 176 P CB 0.218 30.613 31.700 -2.176 0.000 1.530 177 N N 0.600 119.077 118.700 -0.372 0.000 2.497 177 N HA 0.057 4.797 4.740 -0.000 0.000 0.284 177 N C 0.004 175.436 175.510 -0.130 0.000 1.459 177 N CA -0.310 52.608 53.050 -0.220 0.000 0.899 177 N CB -0.206 38.177 38.487 -0.173 0.000 1.316 177 N HN 0.151 nan 8.380 nan 0.000 0.500 178 N N 1.053 119.689 118.700 -0.108 0.000 2.458 178 N HA -0.041 4.699 4.740 -0.000 0.000 0.258 178 N C 1.077 176.536 175.510 -0.084 0.000 1.219 178 N CA 0.370 53.383 53.050 -0.061 0.000 0.902 178 N CB 0.916 39.386 38.487 -0.029 0.000 1.076 178 N HN 0.120 nan 8.380 nan 0.000 0.455 179 E N 2.227 122.389 120.200 -0.064 0.000 2.110 179 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 179 E C 1.200 177.747 176.600 -0.088 0.000 0.988 179 E CA 1.150 57.511 56.400 -0.065 0.000 0.804 179 E CB 0.036 29.710 29.700 -0.043 0.000 0.745 179 E HN 0.666 nan 8.360 nan 0.000 0.458 180 I N 0.583 121.090 120.570 -0.104 0.000 2.296 180 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 180 I C 2.193 178.125 176.117 -0.308 0.000 1.087 180 I CA 0.892 62.097 61.300 -0.159 0.000 1.393 180 I CB 0.006 37.935 38.000 -0.119 0.000 1.093 180 I HN 0.126 nan 8.210 nan 0.000 0.421 181 I N -2.044 118.280 120.570 -0.410 0.000 4.009 181 I HA 0.529 4.699 4.170 -0.000 0.000 0.331 181 I C 1.168 177.061 176.117 -0.374 0.000 1.462 181 I CA -0.029 60.823 61.300 -0.748 0.000 1.117 181 I CB 0.017 37.130 38.000 -1.479 0.000 1.091 181 I HN 0.250 nan 8.210 nan 0.000 0.410 182 G N 3.779 112.461 108.800 -0.197 0.000 2.634 182 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.318 182 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.318 182 G C 0.720 175.550 174.900 -0.116 0.000 1.207 182 G CA 0.970 45.993 45.100 -0.130 0.000 0.987 182 G HN 0.752 nan 8.290 nan 0.000 0.547 183 E N 1.649 121.811 120.200 -0.064 0.000 2.479 183 E HA 0.383 4.733 4.350 -0.000 0.000 0.193 183 E C 1.369 178.202 176.600 0.387 0.000 1.049 183 E CA 0.261 56.656 56.400 -0.008 0.000 0.870 183 E CB -0.035 29.633 29.700 -0.054 0.000 0.944 183 E HN 0.856 nan 8.360 nan 0.000 0.492 184 G N 1.546 110.507 108.800 0.269 0.000 2.614 184 G HA2 0.315 4.275 3.960 -0.000 0.000 0.239 184 G HA3 0.315 4.275 3.960 -0.000 0.000 0.239 184 G C -0.409 174.680 174.900 0.315 0.000 1.240 184 G CA -0.357 44.967 45.100 0.372 0.000 0.842 184 G HN 0.104 nan 8.290 nan 0.000 0.584 185 L N 0.525 121.895 121.223 0.244 0.000 2.346 185 L HA 0.454 4.794 4.340 -0.000 0.000 0.274 185 L C 0.018 176.949 176.870 0.101 0.000 1.007 185 L CA -0.860 54.019 54.840 0.065 0.000 0.818 185 L CB 2.123 44.153 42.059 -0.049 0.000 1.284 185 L HN 0.344 nan 8.230 nan 0.000 0.424 186 I N 2.127 122.715 120.570 0.030 0.000 2.428 186 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 186 I C -0.075 176.031 176.117 -0.018 0.000 1.019 186 I CA -0.570 60.754 61.300 0.040 0.000 1.351 186 I CB 1.616 39.594 38.000 -0.038 0.000 1.412 186 I HN 0.200 nan 8.210 nan 0.000 0.513 187 V N 8.031 127.922 119.914 -0.038 0.000 2.488 187 V HA 0.159 4.279 4.120 -0.000 0.000 0.277 187 V C -2.039 174.072 176.094 0.027 0.000 1.046 187 V CA -1.559 60.705 62.300 -0.061 0.000 0.986 187 V CB 0.498 32.221 31.823 -0.168 0.000 0.989 187 V HN 0.600 nan 8.190 nan 0.000 0.475 188 P HA 0.128 nan 4.420 nan 0.000 0.262 188 P C -2.474 174.896 177.300 0.118 0.000 1.182 188 P CA -0.616 62.523 63.100 0.065 0.000 0.761 188 P CB -0.199 31.536 31.700 0.059 0.000 0.795 189 P HA 0.108 nan 4.420 nan 0.000 0.266 189 P C -2.347 175.103 177.300 0.249 0.000 1.195 189 P CA -0.827 62.409 63.100 0.227 0.000 0.768 189 P CB -0.750 31.081 31.700 0.219 0.000 0.838 190 P HA 0.065 nan 4.420 nan 0.000 0.268 190 P C 0.548 178.006 177.300 0.264 0.000 1.205 190 P CA 0.186 63.452 63.100 0.276 0.000 0.771 190 P CB 0.243 32.135 31.700 0.320 0.000 0.858 191 T N -2.492 112.154 114.554 0.154 0.000 3.132 191 T HA 0.252 4.602 4.350 -0.000 0.000 0.274 191 T C 0.292 175.030 174.700 0.064 0.000 1.011 191 T CA -0.149 62.025 62.100 0.123 0.000 0.899 191 T CB -0.547 68.374 68.868 0.089 0.000 1.089 191 T HN 0.506 nan 8.240 nan 0.000 0.543 192 T N -2.414 112.157 114.554 0.028 0.000 2.883 192 T HA 0.509 4.859 4.350 -0.000 0.000 0.301 192 T C 0.556 175.200 174.700 -0.092 0.000 1.158 192 T CA -0.729 61.358 62.100 -0.022 0.000 1.007 192 T CB 2.416 71.276 68.868 -0.012 0.000 1.186 192 T HN -0.041 nan 8.240 nan 0.000 0.499 193 E N 0.356 120.485 120.200 -0.118 0.000 2.058 193 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 193 E C 1.185 177.687 176.600 -0.163 0.000 0.997 193 E CA 1.710 57.998 56.400 -0.187 0.000 0.801 193 E CB -0.008 29.613 29.700 -0.133 0.000 0.746 193 E HN 0.666 nan 8.360 nan 0.000 0.450 194 D N 0.155 120.499 120.400 -0.093 0.000 2.123 194 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 194 D C 1.970 178.239 176.300 -0.053 0.000 0.992 194 D CA 1.059 55.020 54.000 -0.066 0.000 0.833 194 D CB -0.160 40.617 40.800 -0.038 0.000 0.954 194 D HN 0.286 nan 8.370 nan 0.000 0.455 195 Q N 0.179 119.956 119.800 -0.037 0.000 2.119 195 Q HA -0.010 4.329 4.340 -0.000 0.000 0.201 195 Q C 2.214 178.216 176.000 0.003 0.000 0.972 195 Q CA 1.173 56.979 55.803 0.004 0.000 0.847 195 Q CB -0.059 28.704 28.738 0.042 0.000 0.903 195 Q HN 0.203 nan 8.270 nan 0.000 0.433 196 A N 1.266 124.033 122.820 -0.088 0.000 1.933 196 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 196 A C 1.985 179.503 177.584 -0.110 0.000 1.175 196 A CA 1.190 53.134 52.037 -0.154 0.000 0.628 196 A CB -0.300 18.247 19.000 -0.755 0.000 0.814 196 A HN 0.191 nan 8.150 nan 0.000 0.444 197 R N -0.746 119.678 120.500 -0.127 0.000 2.062 197 R HA -0.017 4.322 4.340 -0.000 0.000 0.229 197 R C 2.461 178.750 176.300 -0.018 0.000 1.128 197 R CA 1.110 57.165 56.100 -0.075 0.000 0.960 197 R CB -0.458 29.796 30.300 -0.076 0.000 0.855 197 R HN 0.486 nan 8.270 nan 0.000 0.432 198 A N 1.281 124.093 122.820 -0.013 0.000 2.070 198 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 198 A C 1.459 179.056 177.584 0.021 0.000 1.159 198 A CA 0.767 52.805 52.037 0.000 0.000 0.656 198 A CB -0.268 18.732 19.000 -0.000 0.000 0.800 198 A HN 0.095 nan 8.150 nan 0.000 0.453 202 S N -1.127 114.562 115.700 -0.018 0.000 2.514 202 S HA 0.103 4.573 4.470 -0.000 0.000 0.296 202 S C 0.572 175.131 174.600 -0.068 0.000 0.634 202 S CA -0.319 57.856 58.200 -0.043 0.000 1.427 202 S CB -0.488 62.681 63.200 -0.052 0.000 1.730 202 S HN 0.798 nan 8.310 nan 0.000 0.457 203 G N 1.747 110.508 108.800 -0.066 0.000 3.215 203 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.208 203 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.208 203 G C 0.799 175.632 174.900 -0.112 0.000 1.014 203 G CA 0.864 45.920 45.100 -0.073 0.000 1.604 203 G HN 0.474 nan 8.290 nan 0.000 0.549 204 Q N -0.366 119.344 119.800 -0.151 0.000 2.050 204 Q HA 0.160 4.500 4.340 -0.000 0.000 0.200 204 Q C -0.081 175.851 176.000 -0.112 0.000 0.988 204 Q CA 0.930 56.546 55.803 -0.311 0.000 0.845 204 Q CB 0.203 28.558 28.738 -0.638 0.000 0.917 204 Q HN 0.620 nan 8.270 nan 0.000 0.481 205 Y N 0.619 120.854 120.300 -0.108 0.000 2.327 205 Y HA 0.446 4.996 4.550 -0.000 0.000 0.325 205 Y C -0.195 175.516 175.900 -0.316 0.000 0.999 205 Y CA -1.347 56.638 58.100 -0.193 0.000 1.195 205 Y CB 0.992 39.364 38.460 -0.147 0.000 1.132 205 Y HN -0.047 nan 8.280 nan 0.000 0.455 206 R N 1.575 121.871 120.500 -0.340 0.000 3.506 206 R HA -0.164 4.176 4.340 -0.000 0.000 0.162 206 R C -0.968 175.099 176.300 -0.388 0.000 0.702 206 R CA 0.507 56.276 56.100 -0.551 0.000 0.882 206 R CB -0.841 28.677 30.300 -1.303 0.000 1.058 206 R HN 0.780 nan 8.270 nan 0.000 0.311 207 c N 3.631 122.136 118.600 -0.157 0.000 2.609 207 c HA 0.353 4.923 4.570 -0.000 0.000 0.313 207 c C 1.890 175.900 174.090 -0.133 0.000 1.175 207 c CA -0.804 55.483 56.329 -0.070 0.000 1.434 207 c CB 1.848 44.348 42.510 -0.017 0.000 2.005 207 c HN 0.840 nan 8.230 nan 0.000 0.471 208 L N 0.961 122.015 121.223 -0.281 0.000 2.463 208 L HA 0.257 4.597 4.340 -0.000 0.000 0.219 208 L C 0.374 177.028 176.870 -0.360 0.000 1.088 208 L CA 1.232 55.843 54.840 -0.381 0.000 0.849 208 L CB 0.044 41.677 42.059 -0.710 0.000 1.012 208 L HN 0.697 nan 8.230 nan 0.000 0.468 209 D N -2.365 117.773 120.400 -0.438 0.000 2.710 209 D HA 0.025 4.665 4.640 -0.000 0.000 0.276 209 D C -0.044 176.019 176.300 -0.395 0.000 1.267 209 D CA -0.563 53.141 54.000 -0.493 0.000 0.772 209 D CB 0.532 40.756 40.800 -0.960 0.000 1.299 209 D HN 0.037 nan 8.370 nan 0.000 0.421 210 W N 1.162 122.396 121.300 -0.110 0.000 2.424 210 W HA -0.034 4.626 4.660 -0.000 0.000 0.264 210 W C 0.994 177.569 176.519 0.094 0.000 1.229 210 W CA 0.419 57.780 57.345 0.027 0.000 1.208 210 W CB -0.743 28.785 29.460 0.112 0.000 1.127 210 W HN 0.508 nan 8.180 nan 0.000 0.588 211 W N -1.802 119.287 121.300 -0.353 0.000 3.220 211 W HA 0.306 4.966 4.660 0.000 0.000 0.328 211 W C -0.607 175.897 176.519 -0.025 0.000 1.205 211 W CA -0.683 56.513 57.345 -0.249 0.000 1.773 211 W CB -1.199 27.809 29.460 -0.754 0.000 1.086 211 W HN -0.216 nan 8.180 nan 0.000 0.622 212 F N 2.852 122.440 119.950 -0.603 0.000 2.686 212 F HA 0.498 5.025 4.527 -0.000 0.000 0.365 212 F C -0.978 174.744 175.800 -0.130 0.000 1.196 212 F CA -1.690 56.053 58.000 -0.428 0.000 1.198 212 F CB -0.164 38.298 39.000 -0.895 0.000 1.454 212 F HN -0.267 nan 8.300 nan 0.000 0.539 213 c N 4.344 123.158 118.600 0.357 0.000 2.614 213 c HA 0.797 5.367 4.570 -0.000 0.000 0.320 213 c C -0.804 173.456 174.090 0.284 0.000 1.200 213 c CA -0.614 55.869 56.329 0.257 0.000 1.700 213 c CB 1.420 44.015 42.510 0.142 0.000 2.275 213 c HN 0.806 nan 8.230 nan 0.000 0.492 214 W N 1.502 122.743 121.300 -0.099 0.000 3.074 214 W HA 0.670 5.329 4.660 -0.000 0.000 0.332 214 W C -1.606 174.803 176.519 -0.183 0.000 1.253 214 W CA -0.835 56.422 57.345 -0.147 0.000 1.180 214 W CB 0.623 30.096 29.460 0.023 0.000 1.445 214 W HN 0.726 nan 8.180 nan 0.000 0.573 215 D N -0.658 119.745 120.400 0.005 0.000 2.798 215 D HA 0.521 5.161 4.640 -0.000 0.000 0.308 215 D C -0.624 175.783 176.300 0.178 0.000 1.187 215 D CA -0.507 53.461 54.000 -0.052 0.000 1.033 215 D CB 1.192 41.949 40.800 -0.073 0.000 1.445 215 D HN 0.279 nan 8.370 nan 0.000 0.550 216 T N -2.538 112.094 114.554 0.131 0.000 3.466 216 T HA 0.411 4.761 4.350 -0.000 0.000 0.297 216 T C -1.933 172.838 174.700 0.119 0.000 1.640 216 T CA -0.931 61.275 62.100 0.176 0.000 1.631 216 T CB 0.825 69.803 68.868 0.183 0.000 0.928 216 T HN 0.300 nan 8.240 nan 0.000 0.688 217 P HA 0.278 nan 4.420 nan 0.000 0.245 217 P C 0.549 177.893 177.300 0.074 0.000 1.206 217 P CA -0.083 63.061 63.100 0.073 0.000 0.781 217 P CB 0.054 31.786 31.700 0.054 0.000 0.994 218 A N 1.136 124.020 122.820 0.107 0.000 2.401 218 A HA 0.428 4.748 4.320 -0.000 0.000 0.259 218 A C 0.833 178.479 177.584 0.104 0.000 1.103 218 A CA -0.195 51.912 52.037 0.118 0.000 0.789 218 A CB 0.027 19.162 19.000 0.226 0.000 1.035 218 A HN 0.328 nan 8.150 nan 0.000 0.491 219 S N 1.886 117.630 115.700 0.073 0.000 2.600 219 S HA 0.192 4.662 4.470 -0.000 0.000 0.265 219 S C 1.208 175.834 174.600 0.043 0.000 1.325 219 S CA 0.234 58.463 58.200 0.048 0.000 1.002 219 S CB 0.692 63.909 63.200 0.029 0.000 0.921 219 S HN 0.856 nan 8.310 nan 0.000 0.554 220 R N 0.656 121.168 120.500 0.021 0.000 2.083 220 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 220 R C 1.184 177.473 176.300 -0.019 0.000 1.137 220 R CA 2.173 58.273 56.100 -0.000 0.000 0.951 220 R CB -0.638 29.658 30.300 -0.007 0.000 0.851 220 R HN 0.784 nan 8.270 nan 0.000 0.434 221 D N 0.553 120.942 120.400 -0.017 0.000 2.117 221 D HA -0.153 4.486 4.640 -0.000 0.000 0.197 221 D C 1.420 177.696 176.300 -0.040 0.000 0.987 221 D CA 1.204 55.184 54.000 -0.034 0.000 0.829 221 D CB -0.344 40.440 40.800 -0.026 0.000 0.961 221 D HN 0.318 nan 8.370 nan 0.000 0.460 222 D N 0.388 120.787 120.400 -0.003 0.000 2.097 222 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 222 D C 2.335 178.657 176.300 0.036 0.000 0.989 222 D CA 0.499 54.514 54.000 0.024 0.000 0.827 222 D CB -0.205 40.641 40.800 0.077 0.000 0.966 222 D HN 0.064 nan 8.370 nan 0.000 0.456 223 V N 1.404 121.341 119.914 0.039 0.000 2.343 223 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 223 V C 2.483 178.458 176.094 -0.199 0.000 1.051 223 V CA 1.403 63.663 62.300 -0.067 0.000 1.036 223 V CB -0.319 31.467 31.823 -0.062 0.000 0.654 223 V HN 0.134 nan 8.190 nan 0.000 0.451 224 E N 0.149 120.257 120.200 -0.154 0.000 2.110 224 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 224 E C 2.227 178.677 176.600 -0.251 0.000 0.988 224 E CA 1.602 57.895 56.400 -0.178 0.000 0.804 224 E CB 0.015 29.641 29.700 -0.124 0.000 0.745 224 E HN 0.774 nan 8.360 nan 0.000 0.458 225 E N -0.055 119.981 120.200 -0.273 0.000 2.051 225 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 225 E C 1.987 178.092 176.600 -0.824 0.000 0.991 225 E CA 1.185 57.319 56.400 -0.442 0.000 0.799 225 E CB -0.143 29.366 29.700 -0.319 0.000 0.748 225 E HN 0.205 nan 8.360 nan 0.000 0.449 226 A N 1.114 123.589 122.820 -0.574 0.000 1.908 226 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 226 A C 2.202 179.524 177.584 -0.436 0.000 1.181 226 A CA 1.592 53.326 52.037 -0.505 0.000 0.627 226 A CB -0.510 18.408 19.000 -0.137 0.000 0.818 226 A HN 0.191 nan 8.150 nan 0.000 0.445 227 R N -0.807 119.463 120.500 -0.383 0.000 2.148 227 R HA -0.077 4.263 4.340 -0.000 0.000 0.223 227 R C 2.220 178.389 176.300 -0.218 0.000 1.088 227 R CA 1.340 57.273 56.100 -0.278 0.000 0.985 227 R CB -0.111 30.038 30.300 -0.251 0.000 0.880 227 R HN 0.583 nan 8.270 nan 0.000 0.451 228 R N -1.054 119.281 120.500 -0.275 0.000 2.153 228 R HA -0.046 4.294 4.340 -0.000 0.000 0.218 228 R C 1.490 177.766 176.300 -0.040 0.000 1.072 228 R CA 0.878 56.886 56.100 -0.154 0.000 0.990 228 R CB -0.413 29.811 30.300 -0.126 0.000 0.889 228 R HN 0.173 nan 8.270 nan 0.000 0.452 229 Y N 0.899 121.136 120.300 -0.106 0.000 2.128 229 Y HA -0.143 4.406 4.550 -0.000 0.000 0.284 229 Y C 1.936 177.778 175.900 -0.097 0.000 1.154 229 Y CA 0.432 58.463 58.100 -0.114 0.000 1.149 229 Y CB -0.736 37.647 38.460 -0.128 0.000 0.976 229 Y HN -0.064 nan 8.280 nan 0.000 0.505 230 L N -0.006 121.264 121.223 0.079 0.000 2.046 230 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 230 L C 2.412 179.273 176.870 -0.014 0.000 1.077 230 L CA 1.487 56.333 54.840 0.010 0.000 0.747 230 L CB -0.976 41.065 42.059 -0.030 0.000 0.896 230 L HN 0.131 nan 8.230 nan 0.000 0.432 231 R N -1.002 119.479 120.500 -0.031 0.000 2.091 231 R HA -0.193 4.146 4.340 -0.000 0.000 0.238 231 R C 2.341 178.629 176.300 -0.019 0.000 1.136 231 R CA 1.473 57.553 56.100 -0.034 0.000 0.959 231 R CB -0.403 29.869 30.300 -0.046 0.000 0.856 231 R HN 0.297 nan 8.270 nan 0.000 0.437 232 R N 0.821 121.317 120.500 -0.006 0.000 2.080 232 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 232 R C 2.233 178.524 176.300 -0.015 0.000 1.137 232 R CA 1.713 57.809 56.100 -0.006 0.000 0.943 232 R CB -0.337 29.966 30.300 0.006 0.000 0.846 232 R HN 0.235 nan 8.270 nan 0.000 0.431 233 A N 0.289 123.099 122.820 -0.017 0.000 1.978 233 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 233 A C 2.206 179.778 177.584 -0.019 0.000 1.170 233 A CA 1.847 53.869 52.037 -0.026 0.000 0.636 233 A CB -0.629 18.356 19.000 -0.025 0.000 0.810 233 A HN 0.569 nan 8.150 nan 0.000 0.448 234 A N -1.095 121.715 122.820 -0.017 0.000 2.132 234 A HA 0.197 4.517 4.320 -0.000 0.000 0.213 234 A C 0.957 178.532 177.584 -0.014 0.000 1.154 234 A CA 0.271 52.298 52.037 -0.016 0.000 0.753 234 A CB -0.112 18.876 19.000 -0.020 0.000 0.826 234 A HN 0.574 nan 8.150 nan 0.000 0.469 235 E N 1.007 121.199 120.200 -0.014 0.000 2.313 235 E HA 0.206 4.555 4.350 -0.000 0.000 0.276 235 E C -0.122 176.473 176.600 -0.008 0.000 1.031 235 E CA -0.529 55.864 56.400 -0.012 0.000 0.857 235 E CB 0.538 30.230 29.700 -0.012 0.000 1.040 235 E HN 0.318 nan 8.360 nan 0.000 0.408 236 K N 6.488 126.885 120.400 -0.005 0.000 2.349 236 K HA 0.181 4.500 4.320 -0.000 0.000 0.288 236 K C -2.069 174.531 176.600 0.000 0.000 1.058 236 K CA -1.385 54.901 56.287 -0.002 0.000 0.953 236 K CB 0.484 32.983 32.500 -0.001 0.000 0.997 236 K HN 0.288 nan 8.250 nan 0.000 0.477 237 P HA -0.049 nan 4.420 nan 0.000 0.262 237 P C -0.531 176.773 177.300 0.007 0.000 1.182 237 P CA 0.036 63.139 63.100 0.005 0.000 0.761 237 P CB 1.158 32.863 31.700 0.009 0.000 0.795 238 A N 2.882 125.706 122.820 0.006 0.000 2.423 238 A HA 0.086 4.406 4.320 -0.000 0.000 0.246 238 A C 1.694 179.283 177.584 0.009 0.000 1.278 238 A CA 0.262 52.303 52.037 0.006 0.000 0.903 238 A CB -0.403 18.599 19.000 0.003 0.000 0.997 238 A HN 0.632 nan 8.150 nan 0.000 0.510 239 K N -1.025 119.382 120.400 0.011 0.000 2.625 239 K HA 0.413 4.733 4.320 -0.000 0.000 0.202 239 K C -0.664 175.947 176.600 0.018 0.000 1.412 239 K CA -0.019 56.276 56.287 0.013 0.000 0.989 239 K CB 0.484 32.992 32.500 0.013 0.000 1.682 239 K HN 0.201 nan 8.250 nan 0.000 0.496 240 L N 3.313 124.549 121.223 0.021 0.000 2.827 240 L HA -0.178 4.161 4.340 -0.000 0.000 0.637 240 L C -0.249 176.640 176.870 0.032 0.000 1.007 240 L CA -0.203 54.654 54.840 0.028 0.000 1.336 240 L CB -0.974 41.102 42.059 0.028 0.000 1.826 240 L HN 0.284 nan 8.230 nan 0.000 0.871 241 L N 0.000 121.245 121.223 0.037 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.864 54.840 0.039 0.000 0.813 241 L CB 0.000 42.086 42.059 0.045 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502