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 3pul_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIQGSIVAIV TPMLKDGGVD WKSLEKLVEW HIEQGTNSIV AVGTTGEAST DATA SEQUENCE LSMEEHTQVI KEIIRVANKR IPIIAGTGAN STREAIELTK AAKDLGADAA DATA SEQUENCE LLVTPYYNKP TQEGLYQHYK AIAEAVELPL ILYNVPGRTG VDLSNDTAVR DATA SEQUENCE LAEIPNIVGI KDATGDVPRG KALIDALNGK MAVYSGDDET AWELMLLGAD DATA SEQUENCE GNISVTANIA PKAMSEVCAV AIAKDEQQAK TLNNKIANLH NILFCESNPI DATA SEQUENCE PVKWALHEMG LIDTGIRLPL TPLAEQYREP LRNALKDAGI I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.744 174.700 0.074 0.000 1.109 1 T CA 0.000 62.129 62.100 0.049 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 I N 2.797 123.438 120.570 0.118 0.000 2.452 2 I HA 0.427 4.596 4.170 -0.001 0.000 0.287 2 I C 0.115 176.343 176.117 0.186 0.000 1.079 2 I CA 0.034 61.398 61.300 0.106 0.000 1.387 2 I CB 0.918 38.950 38.000 0.053 0.000 1.404 2 I HN 0.370 nan 8.210 nan 0.000 0.522 3 Q N 3.770 123.639 119.800 0.115 0.000 2.605 3 Q HA 0.712 5.052 4.340 -0.001 0.000 0.296 3 Q C 0.219 176.269 176.000 0.083 0.000 1.056 3 Q CA -0.621 55.266 55.803 0.141 0.000 0.778 3 Q CB 2.351 31.144 28.738 0.091 0.000 1.497 3 Q HN 0.823 nan 8.270 nan 0.000 0.443 4 G N 0.955 109.811 108.800 0.094 0.000 2.512 4 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.240 4 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.240 4 G C -0.473 174.453 174.900 0.044 0.000 1.246 4 G CA -0.181 44.955 45.100 0.059 0.000 0.919 4 G HN 0.573 nan 8.290 nan 0.000 0.577 5 S N 0.240 115.951 115.700 0.018 0.000 2.430 5 S HA 0.532 5.001 4.470 -0.001 0.000 0.282 5 S C 0.312 174.887 174.600 -0.043 0.000 1.186 5 S CA -0.252 57.948 58.200 0.000 0.000 1.060 5 S CB -0.642 62.560 63.200 0.004 0.000 0.966 5 S HN 0.630 nan 8.310 nan 0.000 0.501 6 I N 5.675 126.203 120.570 -0.070 0.000 2.359 6 I HA 0.301 4.470 4.170 -0.001 0.000 0.284 6 I C 0.015 176.051 176.117 -0.134 0.000 1.018 6 I CA -0.609 60.614 61.300 -0.129 0.000 1.173 6 I CB 1.637 39.517 38.000 -0.200 0.000 1.326 6 I HN 0.290 nan 8.210 nan 0.000 0.462 7 V N 6.658 126.467 119.914 -0.175 0.000 2.508 7 V HA 0.500 4.619 4.120 -0.001 0.000 0.281 7 V C 0.681 176.675 176.094 -0.167 0.000 1.041 7 V CA -0.265 61.920 62.300 -0.192 0.000 1.016 7 V CB 1.225 32.803 31.823 -0.409 0.000 0.984 7 V HN 0.805 nan 8.190 nan 0.000 0.478 8 A N 8.052 130.811 122.820 -0.103 0.000 2.527 8 A HA 0.463 4.783 4.320 -0.001 0.000 0.313 8 A C -0.078 177.471 177.584 -0.058 0.000 1.410 8 A CA -0.270 51.720 52.037 -0.080 0.000 1.060 8 A CB -0.251 18.720 19.000 -0.049 0.000 1.137 8 A HN 0.915 nan 8.150 nan 0.000 0.542 9 I N 4.025 124.551 120.570 -0.073 0.000 2.474 9 I HA 0.262 4.431 4.170 -0.001 0.000 0.287 9 I C 0.654 176.764 176.117 -0.012 0.000 1.048 9 I CA -0.458 60.817 61.300 -0.041 0.000 1.383 9 I CB 1.318 39.284 38.000 -0.058 0.000 1.412 9 I HN 0.586 nan 8.210 nan 0.000 0.531 10 V N 3.634 123.557 119.914 0.014 0.000 3.376 10 V HA 0.229 4.348 4.120 -0.001 0.000 0.303 10 V C 0.201 176.280 176.094 -0.026 0.000 1.100 10 V CA -0.219 62.078 62.300 -0.005 0.000 1.126 10 V CB 0.727 32.554 31.823 0.007 0.000 1.085 10 V HN 0.777 nan 8.190 nan 0.000 0.480 11 T N 3.975 118.493 114.554 -0.059 0.000 3.042 11 T HA 0.419 4.768 4.350 -0.001 0.000 0.356 11 T C -2.531 172.093 174.700 -0.128 0.000 1.233 11 T CA -0.821 61.216 62.100 -0.105 0.000 1.038 11 T CB 0.688 69.477 68.868 -0.132 0.000 1.089 11 T HN 0.724 nan 8.240 nan 0.000 0.531 12 P HA 0.122 nan 4.420 nan 0.000 0.263 12 P C -0.509 176.681 177.300 -0.183 0.000 1.175 12 P CA 0.321 63.346 63.100 -0.125 0.000 0.761 12 P CB 0.398 32.035 31.700 -0.105 0.000 0.794 13 M N 2.055 121.568 119.600 -0.144 0.000 2.518 13 M HA 0.346 4.825 4.480 -0.001 0.000 0.300 13 M C -0.256 175.973 176.300 -0.118 0.000 1.175 13 M CA -0.875 54.333 55.300 -0.153 0.000 0.890 13 M CB 1.774 34.302 32.600 -0.120 0.000 1.710 13 M HN 0.103 nan 8.290 nan 0.000 0.453 14 L N 1.323 122.478 121.223 -0.113 0.000 2.476 14 L HA 0.205 4.545 4.340 -0.001 0.000 0.255 14 L C 1.331 178.164 176.870 -0.061 0.000 1.218 14 L CA -0.232 54.562 54.840 -0.077 0.000 0.819 14 L CB 0.225 42.248 42.059 -0.060 0.000 1.119 14 L HN 0.738 nan 8.230 nan 0.000 0.485 15 K N 0.712 121.083 120.400 -0.047 0.000 2.127 15 K HA -0.227 4.093 4.320 -0.001 0.000 0.208 15 K C 1.388 177.971 176.600 -0.027 0.000 1.047 15 K CA 2.030 58.295 56.287 -0.036 0.000 0.927 15 K CB -0.090 32.396 32.500 -0.023 0.000 0.716 15 K HN 0.782 nan 8.250 nan 0.000 0.450 16 D N -1.908 118.477 120.400 -0.024 0.000 2.349 16 D HA 0.011 4.650 4.640 -0.001 0.000 0.224 16 D C 1.061 177.347 176.300 -0.023 0.000 1.029 16 D CA 0.928 54.918 54.000 -0.017 0.000 0.879 16 D CB 0.159 40.953 40.800 -0.010 0.000 0.906 16 D HN 0.312 nan 8.370 nan 0.000 0.528 17 G N -0.695 108.082 108.800 -0.038 0.000 2.175 17 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.244 17 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.244 17 G C 0.625 175.488 174.900 -0.061 0.000 0.982 17 G CA -0.010 45.062 45.100 -0.046 0.000 0.641 17 G HN 0.773 nan 8.290 nan 0.000 0.527 18 G N -0.288 108.476 108.800 -0.060 0.000 2.483 18 G HA2 0.557 4.516 3.960 -0.001 0.000 0.248 18 G HA3 0.557 4.516 3.960 -0.001 0.000 0.248 18 G C 0.513 175.306 174.900 -0.178 0.000 1.248 18 G CA 0.243 45.300 45.100 -0.073 0.000 0.838 18 G HN 0.960 nan 8.290 nan 0.000 0.566 19 V N 2.301 122.045 119.914 -0.283 0.000 2.540 19 V HA -0.033 4.086 4.120 -0.001 0.000 0.297 19 V C 0.454 176.093 176.094 -0.758 0.000 1.024 19 V CA 0.122 62.050 62.300 -0.620 0.000 1.105 19 V CB 1.243 32.442 31.823 -1.040 0.000 0.938 19 V HN 0.758 nan 8.190 nan 0.000 0.482 20 D N 4.638 124.697 120.400 -0.569 0.000 2.494 20 D HA 0.132 4.771 4.640 -0.001 0.000 0.217 20 D C 0.635 176.729 176.300 -0.345 0.000 1.153 20 D CA -0.381 53.407 54.000 -0.354 0.000 0.954 20 D CB 0.304 40.990 40.800 -0.189 0.000 1.034 20 D HN 0.541 nan 8.370 nan 0.000 0.518 21 W N 2.896 124.198 121.300 0.003 0.000 2.363 21 W HA -0.074 4.586 4.660 -0.001 0.000 0.296 21 W C 2.135 178.657 176.519 0.006 0.000 1.212 21 W CA 0.293 57.642 57.345 0.006 0.000 1.260 21 W CB 0.016 29.480 29.460 0.007 0.000 1.131 21 W HN 0.290 nan 8.180 nan 0.000 0.530 22 K N -0.071 120.437 120.400 0.180 0.000 2.148 22 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 22 K C 2.075 178.708 176.600 0.055 0.000 1.050 22 K CA 1.466 57.817 56.287 0.107 0.000 0.942 22 K CB -0.388 32.155 32.500 0.072 0.000 0.724 22 K HN -0.013 nan 8.250 nan 0.000 0.446 23 S N 1.265 116.974 115.700 0.015 0.000 2.377 23 S HA -0.066 4.403 4.470 -0.001 0.000 0.223 23 S C 1.764 176.373 174.600 0.015 0.000 1.030 23 S CA 0.548 58.740 58.200 -0.014 0.000 0.970 23 S CB -0.135 63.035 63.200 -0.051 0.000 0.830 23 S HN 0.155 nan 8.310 nan 0.000 0.473 24 L N 2.404 123.640 121.223 0.022 0.000 2.012 24 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 24 L C 2.241 179.178 176.870 0.111 0.000 1.073 24 L CA 2.146 57.022 54.840 0.059 0.000 0.748 24 L CB -0.875 41.223 42.059 0.066 0.000 0.891 24 L HN 0.370 nan 8.230 nan 0.000 0.431 25 E N -0.529 119.747 120.200 0.128 0.000 2.038 25 E HA -0.289 4.060 4.350 -0.001 0.000 0.195 25 E C 2.200 178.863 176.600 0.104 0.000 1.000 25 E CA 1.754 58.226 56.400 0.121 0.000 0.803 25 E CB -0.138 29.631 29.700 0.115 0.000 0.750 25 E HN 0.510 nan 8.360 nan 0.000 0.448 26 K N 0.140 120.586 120.400 0.077 0.000 2.097 26 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 26 K C 2.321 178.992 176.600 0.118 0.000 1.049 26 K CA 1.132 57.456 56.287 0.063 0.000 0.933 26 K CB -0.134 32.364 32.500 -0.004 0.000 0.717 26 K HN 0.244 nan 8.250 nan 0.000 0.442 27 L N 0.564 121.867 121.223 0.134 0.000 2.017 27 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 27 L C 2.327 179.420 176.870 0.370 0.000 1.073 27 L CA 1.104 56.100 54.840 0.261 0.000 0.745 27 L CB -0.430 41.773 42.059 0.239 0.000 0.894 27 L HN 0.013 nan 8.230 nan 0.000 0.432 28 V N -0.312 119.761 119.914 0.264 0.000 2.287 28 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 28 V C 2.452 178.667 176.094 0.201 0.000 1.053 28 V CA 2.045 64.481 62.300 0.225 0.000 1.027 28 V CB -0.515 31.394 31.823 0.143 0.000 0.646 28 V HN 0.427 nan 8.190 nan 0.000 0.447 29 E N -0.643 119.663 120.200 0.176 0.000 2.077 29 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 29 E C 1.823 178.535 176.600 0.187 0.000 0.989 29 E CA 1.786 58.274 56.400 0.147 0.000 0.800 29 E CB -0.407 29.367 29.700 0.124 0.000 0.746 29 E HN 0.683 nan 8.360 nan 0.000 0.452 30 W N 0.320 121.620 121.300 -0.000 0.000 2.381 30 W HA -0.134 4.524 4.660 -0.004 0.000 0.301 30 W C 1.998 178.476 176.519 -0.068 0.000 1.205 30 W CA 2.213 59.523 57.345 -0.058 0.000 1.285 30 W CB -0.801 28.588 29.460 -0.118 0.000 1.133 30 W HN 0.263 nan 8.180 nan 0.000 0.521 31 H N -0.615 118.425 119.070 -0.050 0.000 2.387 31 H HA -0.149 4.406 4.556 -0.001 0.000 0.299 31 H C 2.275 177.495 175.328 -0.181 0.000 1.090 31 H CA 2.643 58.540 56.048 -0.251 0.000 1.332 31 H CB -0.240 29.460 29.762 -0.104 0.000 1.386 31 H HN 0.116 nan 8.280 nan 0.000 0.516 32 I N 0.309 120.908 120.570 0.049 0.000 2.202 32 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 32 I C 2.057 178.159 176.117 -0.025 0.000 1.091 32 I CA 1.372 62.681 61.300 0.015 0.000 1.368 32 I CB -0.174 37.849 38.000 0.038 0.000 1.058 32 I HN 0.339 nan 8.210 nan 0.000 0.410 33 E N 0.250 120.434 120.200 -0.026 0.000 2.110 33 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 33 E C 2.097 178.636 176.600 -0.101 0.000 0.988 33 E CA 0.882 57.263 56.400 -0.032 0.000 0.804 33 E CB 0.042 29.760 29.700 0.030 0.000 0.745 33 E HN 0.389 nan 8.360 nan 0.000 0.458 34 Q N -1.121 118.533 119.800 -0.243 0.000 2.435 34 Q HA -0.005 4.334 4.340 -0.001 0.000 0.207 34 Q C 1.316 177.200 176.000 -0.193 0.000 0.956 34 Q CA 1.098 56.714 55.803 -0.312 0.000 0.917 34 Q CB 1.171 29.489 28.738 -0.700 0.000 0.997 34 Q HN 0.467 nan 8.270 nan 0.000 0.497 35 G N -0.054 108.670 108.800 -0.127 0.000 2.255 35 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.196 35 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.196 35 G C 0.306 175.173 174.900 -0.054 0.000 0.998 35 G CA 0.075 45.130 45.100 -0.075 0.000 0.656 35 G HN 0.264 nan 8.290 nan 0.000 0.490 36 T N 2.418 116.940 114.554 -0.054 0.000 2.866 36 T HA 0.138 4.487 4.350 -0.001 0.000 0.293 36 T C 1.456 176.137 174.700 -0.033 0.000 1.005 36 T CA 0.648 62.733 62.100 -0.025 0.000 1.162 36 T CB 0.518 69.404 68.868 0.031 0.000 0.968 36 T HN 0.340 nan 8.240 nan 0.000 0.530 37 N N 1.563 120.241 118.700 -0.036 0.000 2.409 37 N HA 0.009 4.748 4.740 -0.001 0.000 0.179 37 N C 0.748 176.231 175.510 -0.045 0.000 1.032 37 N CA 0.383 53.414 53.050 -0.031 0.000 0.898 37 N CB 0.193 38.669 38.487 -0.018 0.000 0.971 37 N HN 0.752 nan 8.380 nan 0.000 0.441 38 S N -0.744 114.912 115.700 -0.074 0.000 2.645 38 S HA 0.502 4.972 4.470 -0.001 0.000 0.268 38 S C -1.726 172.796 174.600 -0.130 0.000 1.110 38 S CA -0.966 57.181 58.200 -0.088 0.000 0.823 38 S CB 0.595 63.743 63.200 -0.085 0.000 1.091 38 S HN -0.023 nan 8.310 nan 0.000 0.466 39 I N 1.544 122.043 120.570 -0.118 0.000 2.509 39 I HA 0.528 4.697 4.170 -0.001 0.000 0.293 39 I C -0.892 175.159 176.117 -0.110 0.000 1.020 39 I CA -1.170 60.048 61.300 -0.136 0.000 1.088 39 I CB 2.199 40.133 38.000 -0.110 0.000 1.267 39 I HN 0.535 nan 8.210 nan 0.000 0.430 40 V N 5.460 125.302 119.914 -0.119 0.000 2.364 40 V HA 0.511 4.630 4.120 -0.001 0.000 0.272 40 V C 0.454 176.511 176.094 -0.062 0.000 1.036 40 V CA -0.404 61.840 62.300 -0.094 0.000 0.880 40 V CB 1.254 33.007 31.823 -0.117 0.000 0.991 40 V HN 0.821 nan 8.190 nan 0.000 0.460 41 A N 4.212 127.013 122.820 -0.033 0.000 2.301 41 A HA 0.649 4.969 4.320 -0.001 0.000 0.298 41 A C 0.390 177.965 177.584 -0.016 0.000 1.185 41 A CA -0.426 51.602 52.037 -0.016 0.000 0.830 41 A CB 0.892 19.898 19.000 0.010 0.000 1.112 41 A HN 1.452 nan 8.150 nan 0.000 0.508 42 V N 2.077 121.965 119.914 -0.045 0.000 5.961 42 V HA -0.224 3.895 4.120 -0.001 0.000 0.311 42 V C 1.117 177.189 176.094 -0.037 0.000 0.552 42 V CA 1.130 63.371 62.300 -0.098 0.000 0.641 42 V CB -2.144 29.568 31.823 -0.184 0.000 0.286 42 V HN 1.543 nan 8.190 nan 0.000 0.939 43 G N 0.390 109.185 108.800 -0.008 0.000 2.736 43 G HA2 0.502 4.461 3.960 -0.001 0.000 0.229 43 G HA3 0.502 4.461 3.960 -0.001 0.000 0.229 43 G C 0.930 175.867 174.900 0.061 0.000 1.380 43 G CA 0.448 45.579 45.100 0.051 0.000 1.040 43 G HN 0.388 nan 8.290 nan 0.000 0.568 44 T N 0.282 114.909 114.554 0.122 0.000 2.746 44 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 44 T C 2.496 177.226 174.700 0.051 0.000 1.039 44 T CA 2.013 64.175 62.100 0.104 0.000 1.142 44 T CB -0.478 68.498 68.868 0.178 0.000 0.866 44 T HN 0.381 nan 8.240 nan 0.000 0.444 45 T N 1.023 115.605 114.554 0.047 0.000 2.962 45 T HA 0.048 4.397 4.350 -0.001 0.000 0.270 45 T C 1.937 176.632 174.700 -0.008 0.000 1.088 45 T CA 1.055 63.165 62.100 0.017 0.000 1.127 45 T CB -0.358 68.519 68.868 0.015 0.000 0.883 45 T HN 0.521 nan 8.240 nan 0.000 0.493 46 G N 0.423 109.212 108.800 -0.018 0.000 3.233 46 G HA2 0.231 4.190 3.960 -0.001 0.000 0.227 46 G HA3 0.231 4.190 3.960 -0.001 0.000 0.227 46 G C 0.067 174.927 174.900 -0.068 0.000 1.175 46 G CA -0.347 44.725 45.100 -0.046 0.000 0.781 46 G HN 0.516 nan 8.290 nan 0.000 0.542 47 E N -1.266 118.907 120.200 -0.046 0.000 2.416 47 E HA -0.281 4.068 4.350 -0.001 0.000 0.249 47 E C 1.732 178.292 176.600 -0.067 0.000 1.124 47 E CA 0.032 56.403 56.400 -0.048 0.000 0.732 47 E CB -1.358 28.312 29.700 -0.050 0.000 1.286 47 E HN 0.492 nan 8.360 nan 0.000 0.394 48 A N -0.085 122.696 122.820 -0.065 0.000 1.927 48 A HA -0.315 4.004 4.320 -0.001 0.000 0.220 48 A C 2.212 179.854 177.584 0.097 0.000 1.185 48 A CA 2.179 54.172 52.037 -0.073 0.000 0.639 48 A CB -0.376 18.666 19.000 0.070 0.000 0.820 48 A HN 0.386 nan 8.150 nan 0.000 0.451 49 S N -0.618 115.112 115.700 0.050 0.000 2.370 49 S HA -0.139 4.330 4.470 -0.001 0.000 0.226 49 S C 1.912 176.544 174.600 0.054 0.000 1.033 49 S CA 1.915 60.138 58.200 0.038 0.000 1.011 49 S CB -0.540 62.629 63.200 -0.051 0.000 0.852 49 S HN 0.914 nan 8.310 nan 0.000 0.457 50 T N -0.522 114.050 114.554 0.030 0.000 3.122 50 T HA 0.415 4.764 4.350 -0.001 0.000 0.250 50 T C 0.235 174.964 174.700 0.048 0.000 1.067 50 T CA -0.150 61.967 62.100 0.027 0.000 0.966 50 T CB -0.328 68.539 68.868 -0.002 0.000 1.002 50 T HN 0.101 nan 8.240 nan 0.000 0.542 51 L N 2.699 123.977 121.223 0.092 0.000 2.309 51 L HA 0.526 4.865 4.340 -0.001 0.000 0.282 51 L C 0.715 177.741 176.870 0.260 0.000 1.036 51 L CA -1.052 53.862 54.840 0.124 0.000 0.806 51 L CB 1.651 43.721 42.059 0.019 0.000 1.220 51 L HN 0.232 nan 8.230 nan 0.000 0.429 52 S N 2.090 117.901 115.700 0.185 0.000 2.589 52 S HA 0.075 4.544 4.470 -0.001 0.000 0.265 52 S C 1.047 175.750 174.600 0.171 0.000 1.342 52 S CA -0.468 57.815 58.200 0.139 0.000 1.005 52 S CB 0.828 64.085 63.200 0.095 0.000 0.909 52 S HN 0.825 nan 8.310 nan 0.000 0.555 53 M N 0.402 120.009 119.600 0.012 0.000 2.149 53 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 53 M C 2.253 178.592 176.300 0.066 0.000 1.064 53 M CA 2.175 57.430 55.300 -0.075 0.000 1.102 53 M CB -0.465 32.083 32.600 -0.087 0.000 1.369 53 M HN 1.023 nan 8.290 nan 0.000 0.408 54 E N 0.147 120.395 120.200 0.081 0.000 2.110 54 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 54 E C 1.583 178.276 176.600 0.156 0.000 0.988 54 E CA 1.704 58.161 56.400 0.096 0.000 0.804 54 E CB -0.051 29.696 29.700 0.077 0.000 0.745 54 E HN 0.637 nan 8.360 nan 0.000 0.458 55 E N -0.625 119.696 120.200 0.202 0.000 2.152 55 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 55 E C 2.089 178.849 176.600 0.266 0.000 0.983 55 E CA 0.668 57.218 56.400 0.249 0.000 0.818 55 E CB -0.096 29.725 29.700 0.202 0.000 0.758 55 E HN 0.487 nan 8.360 nan 0.000 0.467 56 H N -0.004 119.128 119.070 0.103 0.000 2.293 56 H HA -0.086 4.469 4.556 -0.001 0.000 0.300 56 H C 2.198 177.584 175.328 0.098 0.000 1.082 56 H CA 1.600 57.703 56.048 0.092 0.000 1.308 56 H CB 0.090 29.894 29.762 0.071 0.000 1.375 56 H HN 0.121 nan 8.280 nan 0.000 0.495 57 T N 0.972 115.662 114.554 0.226 0.000 2.652 57 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 57 T C 2.077 176.847 174.700 0.117 0.000 1.039 57 T CA 1.335 63.516 62.100 0.135 0.000 1.153 57 T CB -0.240 68.681 68.868 0.088 0.000 0.863 57 T HN 0.418 nan 8.240 nan 0.000 0.428 58 Q N 0.146 120.028 119.800 0.136 0.000 2.045 58 Q HA -0.109 4.230 4.340 -0.001 0.000 0.206 58 Q C 2.575 178.694 176.000 0.198 0.000 0.991 58 Q CA 1.462 57.319 55.803 0.090 0.000 0.851 58 Q CB -0.523 28.286 28.738 0.118 0.000 0.911 58 Q HN 0.325 nan 8.270 nan 0.000 0.418 59 V N 1.044 121.181 119.914 0.373 0.000 2.332 59 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 59 V C 2.138 178.351 176.094 0.198 0.000 1.055 59 V CA 1.660 64.180 62.300 0.367 0.000 1.038 59 V CB -0.489 31.444 31.823 0.184 0.000 0.651 59 V HN 0.359 nan 8.190 nan 0.000 0.450 60 I N -0.134 120.517 120.570 0.135 0.000 2.252 60 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 60 I C 2.574 178.735 176.117 0.073 0.000 1.102 60 I CA 1.846 63.200 61.300 0.090 0.000 1.385 60 I CB -0.413 37.637 38.000 0.084 0.000 1.064 60 I HN 0.304 nan 8.210 nan 0.000 0.414 61 K N 1.094 121.532 120.400 0.063 0.000 2.057 61 K HA -0.263 4.056 4.320 -0.001 0.000 0.207 61 K C 2.047 178.660 176.600 0.023 0.000 1.049 61 K CA 1.772 58.075 56.287 0.027 0.000 0.931 61 K CB 0.012 32.510 32.500 -0.004 0.000 0.714 61 K HN 0.071 nan 8.250 nan 0.000 0.440 62 E N 0.942 121.170 120.200 0.047 0.000 2.072 62 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 62 E C 1.811 178.464 176.600 0.089 0.000 0.985 62 E CA 1.236 57.674 56.400 0.063 0.000 0.801 62 E CB -0.070 29.725 29.700 0.158 0.000 0.750 62 E HN 0.410 nan 8.360 nan 0.000 0.452 63 I N 0.054 120.685 120.570 0.102 0.000 2.394 63 I HA -0.215 3.954 4.170 -0.001 0.000 0.251 63 I C 2.087 178.235 176.117 0.052 0.000 1.136 63 I CA 0.791 62.139 61.300 0.080 0.000 1.425 63 I CB -0.174 37.868 38.000 0.069 0.000 1.079 63 I HN 0.155 nan 8.210 nan 0.000 0.425 64 I N 0.267 120.862 120.570 0.041 0.000 2.286 64 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 64 I C 2.802 178.933 176.117 0.024 0.000 1.104 64 I CA 1.031 62.347 61.300 0.027 0.000 1.397 64 I CB -0.325 37.688 38.000 0.022 0.000 1.072 64 I HN 0.153 nan 8.210 nan 0.000 0.417 65 R N 0.783 121.297 120.500 0.023 0.000 2.073 65 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 65 R C 2.222 178.537 176.300 0.024 0.000 1.134 65 R CA 1.691 57.800 56.100 0.015 0.000 0.952 65 R CB -0.166 30.136 30.300 0.004 0.000 0.850 65 R HN 0.163 nan 8.270 nan 0.000 0.433 66 V N 0.939 120.876 119.914 0.038 0.000 2.548 66 V HA -0.138 3.981 4.120 -0.001 0.000 0.249 66 V C 2.415 178.535 176.094 0.044 0.000 1.055 66 V CA 1.636 63.964 62.300 0.047 0.000 1.065 66 V CB -0.404 31.460 31.823 0.069 0.000 0.681 66 V HN 0.516 nan 8.190 nan 0.000 0.462 67 A N 0.062 122.906 122.820 0.040 0.000 1.930 67 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 67 A C 1.435 179.033 177.584 0.024 0.000 1.175 67 A CA 1.300 53.357 52.037 0.033 0.000 0.627 67 A CB -0.566 18.448 19.000 0.024 0.000 0.815 67 A HN 0.666 nan 8.150 nan 0.000 0.443 68 N N -1.189 117.523 118.700 0.021 0.000 2.738 68 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 68 N C 0.089 175.606 175.510 0.012 0.000 1.047 68 N CA 1.290 54.350 53.050 0.015 0.000 0.707 68 N CB -1.742 36.755 38.487 0.017 0.000 0.937 68 N HN 0.642 nan 8.380 nan 0.000 0.545 69 K N -2.643 117.763 120.400 0.011 0.000 3.349 69 K HA -0.327 3.992 4.320 -0.001 0.000 0.310 69 K C 1.109 177.713 176.600 0.007 0.000 1.267 69 K CA 1.486 57.777 56.287 0.008 0.000 0.920 69 K CB -0.839 31.665 32.500 0.007 0.000 1.240 69 K HN 0.536 nan 8.250 nan 0.000 0.453 70 R N 0.621 121.127 120.500 0.009 0.000 2.090 70 R HA 0.061 4.400 4.340 -0.001 0.000 0.228 70 R C 1.433 177.736 176.300 0.004 0.000 1.110 70 R CA 1.554 57.659 56.100 0.008 0.000 0.973 70 R CB -0.110 30.198 30.300 0.012 0.000 0.869 70 R HN 0.461 nan 8.270 nan 0.000 0.440 71 I N -2.195 118.376 120.570 0.001 0.000 2.865 71 I HA 0.515 4.684 4.170 -0.001 0.000 0.302 71 I C -2.776 173.335 176.117 -0.010 0.000 1.140 71 I CA -3.100 58.196 61.300 -0.007 0.000 1.021 71 I CB 2.585 40.578 38.000 -0.013 0.000 1.233 71 I HN -0.236 nan 8.210 nan 0.000 0.427 72 P HA 0.386 nan 4.420 nan 0.000 0.278 72 P C -0.989 176.292 177.300 -0.030 0.000 1.238 72 P CA -0.029 63.060 63.100 -0.018 0.000 0.794 72 P CB 1.721 33.410 31.700 -0.018 0.000 0.955 73 I N 2.917 123.474 120.570 -0.023 0.000 2.378 73 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 73 I C 0.360 176.460 176.117 -0.029 0.000 0.992 73 I CA -0.652 60.632 61.300 -0.027 0.000 1.154 73 I CB 1.197 39.191 38.000 -0.009 0.000 1.315 73 I HN 0.195 nan 8.210 nan 0.000 0.448 74 I N 5.919 126.461 120.570 -0.047 0.000 2.359 74 I HA 0.568 4.737 4.170 -0.001 0.000 0.294 74 I C 0.222 176.327 176.117 -0.019 0.000 0.987 74 I CA -0.497 60.777 61.300 -0.043 0.000 1.225 74 I CB 1.448 39.396 38.000 -0.086 0.000 1.366 74 I HN 0.585 nan 8.210 nan 0.000 0.466 75 A N 4.777 127.602 122.820 0.009 0.000 2.274 75 A HA 0.671 4.990 4.320 -0.001 0.000 0.309 75 A C 0.382 178.000 177.584 0.058 0.000 1.226 75 A CA -0.523 51.536 52.037 0.036 0.000 0.853 75 A CB 0.649 19.681 19.000 0.054 0.000 1.146 75 A HN 0.855 nan 8.150 nan 0.000 0.518 76 G N 1.278 110.119 108.800 0.068 0.000 2.354 76 G HA2 0.422 4.381 3.960 -0.001 0.000 0.266 76 G HA3 0.422 4.381 3.960 -0.001 0.000 0.266 76 G C 0.567 175.564 174.900 0.163 0.000 1.242 76 G CA 0.573 45.740 45.100 0.111 0.000 0.923 76 G HN 1.252 nan 8.290 nan 0.000 0.476 77 T N -0.048 114.608 114.554 0.170 0.000 3.393 77 T HA 0.416 4.765 4.350 -0.001 0.000 0.298 77 T C 0.877 175.682 174.700 0.175 0.000 1.004 77 T CA 0.123 62.324 62.100 0.168 0.000 0.956 77 T CB 0.395 69.334 68.868 0.119 0.000 1.182 77 T HN 0.674 nan 8.240 nan 0.000 0.497 78 G N 0.670 109.605 108.800 0.224 0.000 2.503 78 G HA2 0.658 4.617 3.960 -0.001 0.000 0.257 78 G HA3 0.658 4.617 3.960 -0.001 0.000 0.257 78 G C -0.350 174.678 174.900 0.213 0.000 1.214 78 G CA -0.183 45.057 45.100 0.234 0.000 0.839 78 G HN 0.940 nan 8.290 nan 0.000 0.559 79 A N 0.929 123.822 122.820 0.121 0.000 2.610 79 A HA 0.589 4.908 4.320 -0.001 0.000 0.291 79 A C 0.189 177.625 177.584 -0.247 0.000 1.086 79 A CA -0.555 51.495 52.037 0.021 0.000 0.677 79 A CB 1.282 20.309 19.000 0.046 0.000 1.278 79 A HN 0.796 nan 8.150 nan 0.000 0.414 80 N N 0.059 118.490 118.700 -0.449 0.000 2.268 80 N HA 0.137 4.876 4.740 -0.001 0.000 0.204 80 N C -0.098 175.266 175.510 -0.244 0.000 1.124 80 N CA 0.558 53.290 53.050 -0.530 0.000 0.838 80 N CB 0.753 38.830 38.487 -0.684 0.000 0.994 80 N HN 0.440 nan 8.380 nan 0.000 0.489 81 S N -0.906 114.732 115.700 -0.104 0.000 2.519 81 S HA 0.361 4.830 4.470 -0.001 0.000 0.309 81 S C 0.683 175.321 174.600 0.064 0.000 1.100 81 S CA -0.556 57.629 58.200 -0.024 0.000 1.059 81 S CB 1.011 64.202 63.200 -0.014 0.000 1.008 81 S HN 0.172 nan 8.310 nan 0.000 0.478 82 T N 4.729 119.343 114.554 0.100 0.000 2.746 82 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 82 T C 1.902 176.582 174.700 -0.033 0.000 1.039 82 T CA 1.345 63.483 62.100 0.063 0.000 1.142 82 T CB -0.248 68.650 68.868 0.050 0.000 0.866 82 T HN 0.695 nan 8.240 nan 0.000 0.444 83 R N 1.211 121.701 120.500 -0.016 0.000 2.083 83 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 83 R C 2.477 178.765 176.300 -0.020 0.000 1.137 83 R CA 2.082 58.168 56.100 -0.023 0.000 0.951 83 R CB -0.206 30.085 30.300 -0.015 0.000 0.851 83 R HN 0.570 nan 8.270 nan 0.000 0.434 84 E N -0.127 120.068 120.200 -0.009 0.000 2.150 84 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 84 E C 1.708 178.306 176.600 -0.003 0.000 0.985 84 E CA 1.207 57.603 56.400 -0.007 0.000 0.814 84 E CB -0.124 29.575 29.700 -0.003 0.000 0.752 84 E HN 0.454 nan 8.360 nan 0.000 0.466 85 A N 1.023 123.844 122.820 0.001 0.000 1.930 85 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 85 A C 2.226 179.796 177.584 -0.024 0.000 1.175 85 A CA 1.277 53.316 52.037 0.003 0.000 0.627 85 A CB -0.594 18.402 19.000 -0.008 0.000 0.815 85 A HN 0.385 nan 8.150 nan 0.000 0.443 86 I N -0.548 119.991 120.570 -0.052 0.000 2.226 86 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 86 I C 2.525 178.629 176.117 -0.022 0.000 1.100 86 I CA 1.711 62.982 61.300 -0.048 0.000 1.374 86 I CB -0.360 37.606 38.000 -0.057 0.000 1.057 86 I HN 0.430 nan 8.210 nan 0.000 0.413 87 E N 0.655 120.845 120.200 -0.017 0.000 2.051 87 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 87 E C 2.289 178.888 176.600 -0.002 0.000 0.991 87 E CA 1.165 57.559 56.400 -0.010 0.000 0.799 87 E CB -0.087 29.605 29.700 -0.013 0.000 0.748 87 E HN 0.431 nan 8.360 nan 0.000 0.449 88 L N 0.465 121.689 121.223 0.001 0.000 2.141 88 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 88 L C 2.347 179.238 176.870 0.036 0.000 1.094 88 L CA 1.042 55.893 54.840 0.017 0.000 0.763 88 L CB -0.356 41.719 42.059 0.026 0.000 0.908 88 L HN 0.181 nan 8.230 nan 0.000 0.437 89 T N -1.023 113.548 114.554 0.029 0.000 2.942 89 T HA -0.147 4.202 4.350 -0.001 0.000 0.265 89 T C 1.909 176.623 174.700 0.022 0.000 1.062 89 T CA 0.849 62.969 62.100 0.033 0.000 1.139 89 T CB 0.051 68.934 68.868 0.026 0.000 0.883 89 T HN 0.232 nan 8.240 nan 0.000 0.468 90 K N 1.271 121.678 120.400 0.012 0.000 2.057 90 K HA 0.023 4.342 4.320 -0.001 0.000 0.206 90 K C 2.494 179.102 176.600 0.013 0.000 1.050 90 K CA 1.131 57.423 56.287 0.008 0.000 0.935 90 K CB -0.271 32.230 32.500 0.000 0.000 0.715 90 K HN 0.260 nan 8.250 nan 0.000 0.439 91 A N 1.018 123.848 122.820 0.017 0.000 1.933 91 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 91 A C 2.283 179.886 177.584 0.031 0.000 1.175 91 A CA 1.747 53.797 52.037 0.022 0.000 0.628 91 A CB -0.661 18.354 19.000 0.025 0.000 0.814 91 A HN 0.478 nan 8.150 nan 0.000 0.444 92 A N -0.163 122.680 122.820 0.038 0.000 1.898 92 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 92 A C 2.133 179.735 177.584 0.029 0.000 1.181 92 A CA 1.902 53.964 52.037 0.042 0.000 0.620 92 A CB -0.425 18.605 19.000 0.050 0.000 0.819 92 A HN 0.555 nan 8.150 nan 0.000 0.442 93 K N -0.326 120.088 120.400 0.023 0.000 2.002 93 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 93 K C 1.196 177.804 176.600 0.014 0.000 1.048 93 K CA 1.726 58.023 56.287 0.017 0.000 0.930 93 K CB -0.285 32.223 32.500 0.013 0.000 0.714 93 K HN 0.328 nan 8.250 nan 0.000 0.438 94 D N 0.880 121.288 120.400 0.013 0.000 2.265 94 D HA -0.144 4.495 4.640 -0.001 0.000 0.208 94 D C 1.694 178.001 176.300 0.011 0.000 0.977 94 D CA 0.843 54.849 54.000 0.010 0.000 0.871 94 D CB 0.046 40.852 40.800 0.009 0.000 0.925 94 D HN 0.299 nan 8.370 nan 0.000 0.485 95 L N -0.684 120.549 121.223 0.016 0.000 2.558 95 L HA 0.130 4.469 4.340 -0.001 0.000 0.225 95 L C 1.342 178.220 176.870 0.014 0.000 1.128 95 L CA 0.389 55.239 54.840 0.017 0.000 0.868 95 L CB 0.040 42.115 42.059 0.026 0.000 1.006 95 L HN 0.114 nan 8.230 nan 0.000 0.454 96 G N 0.223 109.031 108.800 0.013 0.000 2.132 96 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.228 96 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.228 96 G C 0.335 175.242 174.900 0.012 0.000 1.000 96 G CA -0.019 45.088 45.100 0.011 0.000 0.693 96 G HN 0.464 nan 8.290 nan 0.000 0.515 97 A N -0.130 122.699 122.820 0.016 0.000 2.445 97 A HA 0.549 4.868 4.320 -0.001 0.000 0.242 97 A C 1.264 178.854 177.584 0.010 0.000 1.075 97 A CA 0.686 52.732 52.037 0.015 0.000 0.777 97 A CB 0.368 19.380 19.000 0.021 0.000 1.013 97 A HN 0.234 nan 8.150 nan 0.000 0.493 98 D N 0.520 120.923 120.400 0.004 0.000 2.194 98 D HA 0.242 4.881 4.640 -0.001 0.000 0.204 98 D C 0.775 177.077 176.300 0.004 0.000 0.964 98 D CA 1.850 55.852 54.000 0.002 0.000 0.846 98 D CB 0.168 40.966 40.800 -0.003 0.000 0.962 98 D HN 0.723 nan 8.370 nan 0.000 0.490 99 A N -0.355 122.466 122.820 0.001 0.000 2.581 99 A HA 0.712 5.031 4.320 -0.001 0.000 0.290 99 A C -1.687 175.903 177.584 0.011 0.000 1.119 99 A CA -0.264 51.776 52.037 0.005 0.000 0.670 99 A CB 1.540 20.537 19.000 -0.006 0.000 1.280 99 A HN 0.048 nan 8.150 nan 0.000 0.425 100 A N -0.116 122.719 122.820 0.024 0.000 2.393 100 A HA 0.698 5.017 4.320 -0.001 0.000 0.306 100 A C -1.381 176.237 177.584 0.056 0.000 1.050 100 A CA -0.419 51.645 52.037 0.045 0.000 0.724 100 A CB 1.184 20.221 19.000 0.060 0.000 1.248 100 A HN 1.817 nan 8.150 nan 0.000 0.424 101 L N 2.630 123.893 121.223 0.066 0.000 2.282 101 L HA 0.734 5.073 4.340 -0.001 0.000 0.288 101 L C -1.379 175.607 176.870 0.193 0.000 1.033 101 L CA -0.268 54.625 54.840 0.088 0.000 0.807 101 L CB 0.930 42.998 42.059 0.014 0.000 1.209 101 L HN 0.550 nan 8.230 nan 0.000 0.423 102 L N 6.393 127.777 121.223 0.268 0.000 2.345 102 L HA 0.461 4.801 4.340 -0.001 0.000 0.274 102 L C -0.153 176.985 176.870 0.445 0.000 0.999 102 L CA -0.458 54.597 54.840 0.358 0.000 0.849 102 L CB 1.633 43.942 42.059 0.417 0.000 1.220 102 L HN 0.424 nan 8.230 nan 0.000 0.422 103 V N 2.945 123.093 119.914 0.390 0.000 2.843 103 V HA 0.192 4.311 4.120 -0.001 0.000 0.305 103 V C 0.850 177.059 176.094 0.191 0.000 1.065 103 V CA -0.065 62.354 62.300 0.199 0.000 1.116 103 V CB 1.495 33.341 31.823 0.037 0.000 0.968 103 V HN 0.914 nan 8.190 nan 0.000 0.487 104 T N 5.445 120.076 114.554 0.128 0.000 2.932 104 T HA 0.223 4.572 4.350 -0.001 0.000 0.312 104 T C -2.518 172.091 174.700 -0.152 0.000 1.071 104 T CA -0.973 61.154 62.100 0.045 0.000 1.128 104 T CB 0.443 69.342 68.868 0.052 0.000 0.984 104 T HN 0.664 nan 8.240 nan 0.000 0.549 105 P HA 0.110 nan 4.420 nan 0.000 0.262 105 P C -0.714 176.371 177.300 -0.358 0.000 1.182 105 P CA 0.051 62.826 63.100 -0.541 0.000 0.761 105 P CB -0.118 31.220 31.700 -0.603 0.000 0.795 106 Y N 2.409 122.683 120.300 -0.043 0.000 2.403 106 Y HA 0.420 4.969 4.550 -0.001 0.000 0.323 106 Y C 1.430 177.399 175.900 0.114 0.000 1.226 106 Y CA -1.282 56.826 58.100 0.012 0.000 1.235 106 Y CB -0.005 38.465 38.460 0.017 0.000 1.248 106 Y HN 0.527 nan 8.280 nan 0.000 0.489 107 Y N 1.190 121.574 120.300 0.141 0.000 2.802 107 Y HA -0.448 4.101 4.550 -0.002 0.000 0.485 107 Y C 1.163 177.068 175.900 0.008 0.000 1.190 107 Y CA 2.333 60.484 58.100 0.085 0.000 2.757 107 Y CB -1.469 37.081 38.460 0.151 0.000 0.919 107 Y HN 0.857 nan 8.280 nan 0.000 0.540 108 N N 1.649 120.273 118.700 -0.126 0.000 2.449 108 N HA 0.067 4.806 4.740 -0.001 0.000 0.191 108 N C -0.285 175.113 175.510 -0.185 0.000 1.161 108 N CA 0.406 53.320 53.050 -0.225 0.000 0.863 108 N CB -0.204 38.218 38.487 -0.108 0.000 0.980 108 N HN 0.480 nan 8.380 nan 0.000 0.458 109 K N 1.111 121.418 120.400 -0.154 0.000 4.075 109 K HA -0.137 4.182 4.320 -0.001 0.000 0.278 109 K C -2.120 174.421 176.600 -0.099 0.000 0.862 109 K CA 0.105 56.324 56.287 -0.113 0.000 0.762 109 K CB -1.291 31.144 32.500 -0.108 0.000 1.660 109 K HN 0.496 nan 8.250 nan 0.000 0.437 110 P HA -0.031 nan 4.420 nan 0.000 0.272 110 P C 0.456 177.725 177.300 -0.051 0.000 1.240 110 P CA -0.082 62.965 63.100 -0.089 0.000 0.791 110 P CB 0.605 32.228 31.700 -0.129 0.000 0.978 111 T N -1.238 113.299 114.554 -0.029 0.000 2.732 111 T HA 0.056 4.405 4.350 -0.001 0.000 0.287 111 T C 1.458 176.168 174.700 0.017 0.000 0.993 111 T CA -0.394 61.701 62.100 -0.007 0.000 0.966 111 T CB 0.240 69.108 68.868 -0.001 0.000 1.047 111 T HN 0.290 nan 8.240 nan 0.000 0.527 112 Q N -0.009 119.808 119.800 0.029 0.000 2.084 112 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 112 Q C 2.162 178.223 176.000 0.103 0.000 0.978 112 Q CA 1.770 57.609 55.803 0.060 0.000 0.844 112 Q CB -0.595 28.168 28.738 0.040 0.000 0.898 112 Q HN 0.875 nan 8.270 nan 0.000 0.426 113 E N 0.291 120.538 120.200 0.079 0.000 2.110 113 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 113 E C 1.927 178.620 176.600 0.155 0.000 0.988 113 E CA 1.460 57.932 56.400 0.120 0.000 0.804 113 E CB -0.657 29.083 29.700 0.066 0.000 0.745 113 E HN 0.384 nan 8.360 nan 0.000 0.458 114 G N 0.379 109.228 108.800 0.083 0.000 2.408 114 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 114 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 114 G C 1.601 176.534 174.900 0.055 0.000 1.150 114 G CA 0.767 45.897 45.100 0.050 0.000 0.776 114 G HN 0.303 nan 8.290 nan 0.000 0.542 115 L N -1.009 120.255 121.223 0.068 0.000 2.083 115 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 115 L C 2.558 179.564 176.870 0.226 0.000 1.083 115 L CA 1.114 56.004 54.840 0.083 0.000 0.752 115 L CB -0.448 41.698 42.059 0.144 0.000 0.899 115 L HN 0.280 nan 8.230 nan 0.000 0.433 116 Y N 0.783 121.167 120.300 0.141 0.000 2.114 116 Y HA -0.281 4.268 4.550 -0.002 0.000 0.284 116 Y C 2.785 178.763 175.900 0.130 0.000 1.143 116 Y CA 1.591 59.783 58.100 0.153 0.000 1.135 116 Y CB -0.159 38.355 38.460 0.089 0.000 0.980 116 Y HN 0.137 nan 8.280 nan 0.000 0.499 117 Q N -0.837 119.000 119.800 0.061 0.000 2.170 117 Q HA -0.231 4.108 4.340 -0.001 0.000 0.203 117 Q C 2.171 178.132 176.000 -0.065 0.000 0.976 117 Q CA 1.942 57.723 55.803 -0.037 0.000 0.858 117 Q CB -0.770 28.002 28.738 0.056 0.000 0.907 117 Q HN 0.729 nan 8.270 nan 0.000 0.433 118 H N -0.375 118.607 119.070 -0.147 0.000 2.293 118 H HA -0.162 4.393 4.556 -0.002 0.000 0.300 118 H C 1.480 176.663 175.328 -0.243 0.000 1.082 118 H CA 1.873 57.781 56.048 -0.233 0.000 1.308 118 H CB -0.172 29.373 29.762 -0.362 0.000 1.375 118 H HN 0.149 nan 8.280 nan 0.000 0.495 119 Y N 0.889 121.141 120.300 -0.080 0.000 2.200 119 Y HA -0.118 4.431 4.550 -0.001 0.000 0.290 119 Y C 2.774 178.541 175.900 -0.220 0.000 1.137 119 Y CA 1.594 59.603 58.100 -0.151 0.000 1.163 119 Y CB -0.450 37.987 38.460 -0.039 0.000 0.988 119 Y HN 0.232 nan 8.280 nan 0.000 0.518 120 K N 0.315 120.615 120.400 -0.166 0.000 2.032 120 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 120 K C 2.280 178.793 176.600 -0.145 0.000 1.048 120 K CA 1.414 57.561 56.287 -0.235 0.000 0.927 120 K CB -0.343 31.887 32.500 -0.449 0.000 0.712 120 K HN 0.249 nan 8.250 nan 0.000 0.441 121 A N 1.175 123.903 122.820 -0.154 0.000 1.908 121 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 121 A C 2.102 179.612 177.584 -0.123 0.000 1.181 121 A CA 1.737 53.698 52.037 -0.127 0.000 0.627 121 A CB -0.584 18.335 19.000 -0.135 0.000 0.818 121 A HN 0.366 nan 8.150 nan 0.000 0.445 122 I N -0.181 120.291 120.570 -0.165 0.000 2.179 122 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 122 I C 2.949 179.032 176.117 -0.057 0.000 1.088 122 I CA 1.160 62.386 61.300 -0.123 0.000 1.357 122 I CB -0.326 37.580 38.000 -0.158 0.000 1.051 122 I HN 0.325 nan 8.210 nan 0.000 0.409 123 A N 0.072 122.868 122.820 -0.039 0.000 1.940 123 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 123 A C 2.243 179.812 177.584 -0.025 0.000 1.176 123 A CA 1.895 53.920 52.037 -0.020 0.000 0.631 123 A CB -0.583 18.406 19.000 -0.018 0.000 0.814 123 A HN 0.468 nan 8.150 nan 0.000 0.446 124 E N -0.784 119.393 120.200 -0.038 0.000 2.216 124 E HA 0.062 4.411 4.350 -0.001 0.000 0.192 124 E C 2.197 178.782 176.600 -0.026 0.000 0.988 124 E CA 0.649 57.031 56.400 -0.029 0.000 0.834 124 E CB -0.137 29.543 29.700 -0.034 0.000 0.772 124 E HN 0.625 nan 8.360 nan 0.000 0.479 125 A N 0.646 123.445 122.820 -0.034 0.000 1.898 125 A HA 0.023 4.342 4.320 -0.001 0.000 0.214 125 A C 1.057 178.629 177.584 -0.020 0.000 1.183 125 A CA 0.541 52.560 52.037 -0.030 0.000 0.622 125 A CB 0.348 19.324 19.000 -0.041 0.000 0.824 125 A HN 0.047 nan 8.150 nan 0.000 0.444 126 V N 0.431 120.334 119.914 -0.018 0.000 2.555 126 V HA 0.396 4.515 4.120 -0.001 0.000 0.302 126 V C -0.621 175.471 176.094 -0.003 0.000 1.038 126 V CA -0.658 61.637 62.300 -0.008 0.000 0.887 126 V CB 1.627 33.447 31.823 -0.004 0.000 0.991 126 V HN 0.350 nan 8.190 nan 0.000 0.434 127 E N 3.820 124.019 120.200 -0.000 0.000 2.026 127 E HA 0.579 4.929 4.350 -0.001 0.000 0.253 127 E C -1.164 175.439 176.600 0.006 0.000 1.056 127 E CA 0.023 56.425 56.400 0.002 0.000 0.927 127 E CB 0.365 30.066 29.700 0.002 0.000 1.172 127 E HN 0.559 nan 8.360 nan 0.000 0.445 128 L N 3.474 124.702 121.223 0.009 0.000 2.506 128 L HA 0.578 4.917 4.340 -0.001 0.000 0.257 128 L C -2.705 174.174 176.870 0.016 0.000 0.964 128 L CA -2.075 52.773 54.840 0.013 0.000 0.836 128 L CB 2.383 44.451 42.059 0.016 0.000 1.384 128 L HN 0.162 nan 8.230 nan 0.000 0.410 129 P HA 0.288 nan 4.420 nan 0.000 0.267 129 P C -1.264 176.052 177.300 0.027 0.000 1.205 129 P CA 0.295 63.408 63.100 0.022 0.000 0.765 129 P CB 0.356 32.071 31.700 0.024 0.000 0.828 130 L N 4.512 125.751 121.223 0.028 0.000 2.329 130 L HA 0.541 4.880 4.340 -0.001 0.000 0.279 130 L C 0.097 176.984 176.870 0.029 0.000 1.014 130 L CA -0.730 54.132 54.840 0.036 0.000 0.814 130 L CB 1.447 43.532 42.059 0.042 0.000 1.257 130 L HN 0.212 nan 8.230 nan 0.000 0.424 131 I N 3.884 124.480 120.570 0.043 0.000 2.362 131 I HA 0.333 4.502 4.170 -0.001 0.000 0.289 131 I C 0.083 176.226 176.117 0.042 0.000 0.994 131 I CA -0.571 60.759 61.300 0.051 0.000 1.158 131 I CB 1.548 39.584 38.000 0.060 0.000 1.315 131 I HN 0.400 nan 8.210 nan 0.000 0.451 132 L N 5.607 126.805 121.223 -0.041 0.000 2.472 132 L HA 0.224 4.563 4.340 -0.001 0.000 0.260 132 L C -0.733 176.237 176.870 0.166 0.000 1.209 132 L CA -0.274 54.509 54.840 -0.094 0.000 0.817 132 L CB 0.154 42.033 42.059 -0.300 0.000 1.106 132 L HN 0.489 nan 8.230 nan 0.000 0.479 133 Y N 1.825 122.169 120.300 0.073 0.000 2.287 133 Y HA 0.336 4.885 4.550 -0.002 0.000 0.325 133 Y C -1.186 174.786 175.900 0.120 0.000 1.139 133 Y CA -1.844 56.317 58.100 0.101 0.000 1.167 133 Y CB 1.013 39.544 38.460 0.119 0.000 1.158 133 Y HN 0.581 nan 8.280 nan 0.000 0.434 134 N N 4.076 122.946 118.700 0.284 0.000 2.425 134 N HA 0.537 5.277 4.740 -0.001 0.000 0.268 134 N C -1.682 173.865 175.510 0.062 0.000 0.991 134 N CA -0.166 52.942 53.050 0.097 0.000 0.931 134 N CB 1.588 40.135 38.487 0.100 0.000 1.130 134 N HN 0.418 nan 8.380 nan 0.000 0.493 135 V N 6.957 126.824 119.914 -0.078 0.000 2.666 135 V HA 0.361 4.480 4.120 -0.001 0.000 0.269 135 V C -1.992 174.078 176.094 -0.039 0.000 0.926 135 V CA -1.487 60.786 62.300 -0.045 0.000 1.035 135 V CB 1.199 32.956 31.823 -0.110 0.000 1.099 135 V HN 0.626 nan 8.190 nan 0.000 0.519 136 P HA -0.172 nan 4.420 nan 0.000 0.220 136 P C 1.676 178.979 177.300 0.004 0.000 1.155 136 P CA 2.186 65.286 63.100 0.000 0.000 0.880 136 P CB 0.133 31.836 31.700 0.005 0.000 0.790 137 G N -0.856 107.946 108.800 0.004 0.000 2.450 137 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.220 137 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.220 137 G C 1.636 176.544 174.900 0.014 0.000 1.130 137 G CA 0.667 45.773 45.100 0.009 0.000 0.760 137 G HN 0.284 nan 8.290 nan 0.000 0.557 138 R N -0.587 119.917 120.500 0.006 0.000 2.128 138 R HA 0.058 4.397 4.340 -0.001 0.000 0.211 138 R C 2.910 179.226 176.300 0.027 0.000 1.067 138 R CA 1.383 57.485 56.100 0.004 0.000 1.010 138 R CB -0.169 30.118 30.300 -0.022 0.000 0.922 138 R HN 0.476 nan 8.270 nan 0.000 0.457 139 T N -3.547 111.030 114.554 0.038 0.000 3.044 139 T HA 0.166 4.515 4.350 -0.001 0.000 0.255 139 T C 1.543 176.297 174.700 0.090 0.000 1.073 139 T CA 0.911 63.075 62.100 0.105 0.000 1.125 139 T CB 0.670 69.588 68.868 0.082 0.000 0.908 139 T HN 0.358 nan 8.240 nan 0.000 0.480 140 G N 0.730 109.557 108.800 0.044 0.000 2.213 140 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.236 140 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.236 140 G C 0.096 174.996 174.900 -0.000 0.000 0.991 140 G CA 0.029 45.143 45.100 0.022 0.000 0.629 140 G HN 1.309 nan 8.290 nan 0.000 0.517 141 V N -1.678 118.237 119.914 0.002 0.000 2.960 141 V HA 0.856 4.975 4.120 -0.001 0.000 0.315 141 V C -0.811 175.287 176.094 0.006 0.000 1.087 141 V CA -1.051 61.246 62.300 -0.006 0.000 0.982 141 V CB 2.206 34.019 31.823 -0.018 0.000 1.039 141 V HN 0.144 nan 8.190 nan 0.000 0.437 142 D N 2.017 122.423 120.400 0.010 0.000 2.505 142 D HA 0.348 4.988 4.640 -0.001 0.000 0.250 142 D C -0.905 175.415 176.300 0.033 0.000 1.164 142 D CA -0.320 53.691 54.000 0.019 0.000 0.870 142 D CB 1.835 42.642 40.800 0.012 0.000 1.160 142 D HN 0.758 nan 8.370 nan 0.000 0.549 143 L N 3.806 125.060 121.223 0.052 0.000 2.325 143 L HA 0.245 4.584 4.340 -0.001 0.000 0.284 143 L C 0.496 177.398 176.870 0.054 0.000 1.089 143 L CA -0.259 54.626 54.840 0.075 0.000 0.836 143 L CB 0.344 42.473 42.059 0.117 0.000 1.184 143 L HN 0.422 nan 8.230 nan 0.000 0.444 144 S N 2.973 118.699 115.700 0.044 0.000 2.584 144 S HA 0.075 4.544 4.470 -0.001 0.000 0.270 144 S C 1.012 175.627 174.600 0.025 0.000 1.346 144 S CA -0.528 57.688 58.200 0.027 0.000 1.018 144 S CB 0.818 64.029 63.200 0.019 0.000 0.899 144 S HN 0.744 nan 8.310 nan 0.000 0.542 145 N N 1.737 120.444 118.700 0.011 0.000 2.104 145 N HA -0.110 4.629 4.740 -0.001 0.000 0.190 145 N C 1.098 176.611 175.510 0.005 0.000 1.024 145 N CA 1.595 54.648 53.050 0.004 0.000 0.853 145 N CB -0.696 37.788 38.487 -0.005 0.000 1.008 145 N HN 0.681 nan 8.380 nan 0.000 0.424 146 D N -0.252 120.150 120.400 0.003 0.000 2.123 146 D HA -0.085 4.554 4.640 -0.001 0.000 0.196 146 D C 1.667 177.970 176.300 0.005 0.000 0.992 146 D CA 1.213 55.211 54.000 -0.004 0.000 0.833 146 D CB -0.535 40.258 40.800 -0.012 0.000 0.954 146 D HN 0.252 nan 8.370 nan 0.000 0.455 147 T N 0.509 115.079 114.554 0.027 0.000 2.821 147 T HA -0.040 4.309 4.350 -0.001 0.000 0.267 147 T C 1.987 176.742 174.700 0.092 0.000 1.046 147 T CA 1.240 63.380 62.100 0.067 0.000 1.139 147 T CB -0.177 68.754 68.868 0.105 0.000 0.871 147 T HN 0.183 nan 8.240 nan 0.000 0.454 148 A N 0.986 123.839 122.820 0.055 0.000 1.930 148 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 148 A C 2.538 180.138 177.584 0.027 0.000 1.175 148 A CA 1.097 53.152 52.037 0.030 0.000 0.627 148 A CB -0.910 18.095 19.000 0.008 0.000 0.815 148 A HN 0.356 nan 8.150 nan 0.000 0.443 149 V N 0.029 119.955 119.914 0.020 0.000 2.407 149 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 149 V C 2.617 178.728 176.094 0.028 0.000 1.055 149 V CA 2.181 64.488 62.300 0.012 0.000 1.049 149 V CB -0.799 31.023 31.823 -0.002 0.000 0.662 149 V HN 0.531 nan 8.190 nan 0.000 0.455 150 R N -0.393 120.130 120.500 0.040 0.000 2.092 150 R HA -0.059 4.281 4.340 -0.001 0.000 0.231 150 R C 2.251 178.667 176.300 0.193 0.000 1.119 150 R CA 1.249 57.383 56.100 0.056 0.000 0.970 150 R CB -0.368 29.894 30.300 -0.063 0.000 0.864 150 R HN 0.404 nan 8.270 nan 0.000 0.440 151 L N 0.165 121.517 121.223 0.215 0.000 2.217 151 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 151 L C 2.418 179.333 176.870 0.075 0.000 1.107 151 L CA 0.697 55.645 54.840 0.179 0.000 0.783 151 L CB -0.383 41.731 42.059 0.092 0.000 0.919 151 L HN 0.209 nan 8.230 nan 0.000 0.442 152 A N -0.508 122.340 122.820 0.046 0.000 2.234 152 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 152 A C 2.020 179.619 177.584 0.027 0.000 1.167 152 A CA 1.155 53.203 52.037 0.017 0.000 0.698 152 A CB -0.285 18.717 19.000 0.003 0.000 0.779 152 A HN 0.343 nan 8.150 nan 0.000 0.475 153 E N -0.470 119.761 120.200 0.052 0.000 2.371 153 E HA 0.061 4.410 4.350 -0.001 0.000 0.194 153 E C 0.076 176.703 176.600 0.045 0.000 1.012 153 E CA 0.174 56.604 56.400 0.049 0.000 0.860 153 E CB -0.057 29.683 29.700 0.066 0.000 0.811 153 E HN 0.671 nan 8.360 nan 0.000 0.502 154 I N 3.999 124.596 120.570 0.045 0.000 2.396 154 I HA -0.014 4.155 4.170 -0.001 0.000 0.289 154 I C -1.092 175.034 176.117 0.014 0.000 1.056 154 I CA -1.463 59.853 61.300 0.026 0.000 1.365 154 I CB 1.047 39.054 38.000 0.012 0.000 1.407 154 I HN -0.139 nan 8.210 nan 0.000 0.509 155 P HA -0.231 nan 4.420 nan 0.000 0.216 155 P C 0.605 177.910 177.300 0.007 0.000 1.154 155 P CA 1.673 64.778 63.100 0.009 0.000 0.865 155 P CB -0.133 31.572 31.700 0.009 0.000 0.789 156 N N -0.374 118.330 118.700 0.006 0.000 2.383 156 N HA 0.013 4.752 4.740 -0.001 0.000 0.192 156 N C 0.467 175.981 175.510 0.006 0.000 1.141 156 N CA -0.084 52.970 53.050 0.007 0.000 0.851 156 N CB -0.669 37.822 38.487 0.007 0.000 0.976 156 N HN 0.245 nan 8.380 nan 0.000 0.465 157 I N 2.210 122.780 120.570 -0.001 0.000 2.278 157 I HA 0.006 4.175 4.170 -0.001 0.000 0.296 157 I C 1.181 177.295 176.117 -0.004 0.000 1.121 157 I CA -0.484 60.808 61.300 -0.013 0.000 1.267 157 I CB 1.048 39.028 38.000 -0.035 0.000 1.447 157 I HN -0.064 nan 8.210 nan 0.000 0.509 158 V N 2.452 122.374 119.914 0.013 0.000 3.647 158 V HA 0.602 4.721 4.120 -0.001 0.000 0.279 158 V C 0.703 176.821 176.094 0.040 0.000 1.314 158 V CA 0.359 62.675 62.300 0.026 0.000 1.125 158 V CB -0.336 31.514 31.823 0.045 0.000 0.907 158 V HN 0.729 nan 8.190 nan 0.000 0.434 159 G N -0.323 108.505 108.800 0.046 0.000 2.430 159 G HA2 0.615 4.574 3.960 -0.001 0.000 0.300 159 G HA3 0.615 4.574 3.960 -0.001 0.000 0.300 159 G C -1.941 172.996 174.900 0.061 0.000 1.330 159 G CA -0.116 45.020 45.100 0.060 0.000 0.813 159 G HN 0.593 nan 8.290 nan 0.000 0.487 160 I N -0.402 120.223 120.570 0.092 0.000 2.680 160 I HA 0.577 4.746 4.170 -0.001 0.000 0.291 160 I C -0.992 175.221 176.117 0.160 0.000 1.244 160 I CA -0.859 60.495 61.300 0.090 0.000 1.042 160 I CB 2.038 40.050 38.000 0.020 0.000 1.277 160 I HN 0.497 nan 8.210 nan 0.000 0.423 161 K N 6.004 126.507 120.400 0.170 0.000 2.267 161 K HA 0.199 4.518 4.320 -0.001 0.000 0.282 161 K C -0.895 175.813 176.600 0.179 0.000 1.078 161 K CA -0.380 55.987 56.287 0.133 0.000 0.903 161 K CB 0.533 32.971 32.500 -0.103 0.000 1.111 161 K HN 0.528 nan 8.250 nan 0.000 0.475 162 D N 4.221 124.693 120.400 0.120 0.000 2.428 162 D HA 0.187 4.826 4.640 -0.001 0.000 0.221 162 D C -0.038 176.318 176.300 0.093 0.000 1.123 162 D CA -0.311 53.749 54.000 0.100 0.000 0.869 162 D CB 1.292 42.117 40.800 0.041 0.000 1.032 162 D HN 0.583 nan 8.370 nan 0.000 0.506 163 A N 2.960 125.867 122.820 0.145 0.000 2.379 163 A HA 0.058 4.377 4.320 -0.001 0.000 0.236 163 A C 1.827 179.440 177.584 0.048 0.000 1.272 163 A CA 0.450 52.558 52.037 0.118 0.000 0.886 163 A CB -0.407 18.741 19.000 0.247 0.000 0.962 163 A HN 0.590 nan 8.150 nan 0.000 0.504 164 T N -3.428 111.146 114.554 0.033 0.000 2.788 164 T HA 0.154 4.503 4.350 -0.001 0.000 0.268 164 T C 1.732 176.418 174.700 -0.023 0.000 1.044 164 T CA 1.475 63.578 62.100 0.004 0.000 1.139 164 T CB -0.608 68.262 68.868 0.003 0.000 0.867 164 T HN 1.637 nan 8.240 nan 0.000 0.454 165 G N 1.345 110.124 108.800 -0.034 0.000 2.148 165 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.254 165 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.254 165 G C -0.110 174.758 174.900 -0.054 0.000 0.981 165 G CA 0.237 45.303 45.100 -0.057 0.000 0.670 165 G HN 0.727 nan 8.290 nan 0.000 0.528 166 D N 0.882 121.256 120.400 -0.043 0.000 2.500 166 D HA 0.452 5.092 4.640 -0.001 0.000 0.219 166 D C 1.812 178.080 176.300 -0.054 0.000 1.137 166 D CA -0.010 53.964 54.000 -0.042 0.000 0.946 166 D CB 0.756 41.539 40.800 -0.029 0.000 1.022 166 D HN 0.039 nan 8.370 nan 0.000 0.518 167 V N 5.167 125.036 119.914 -0.074 0.000 2.250 167 V HA -0.219 3.900 4.120 -0.001 0.000 0.250 167 V C -0.595 175.453 176.094 -0.077 0.000 1.060 167 V CA 1.700 63.943 62.300 -0.095 0.000 1.030 167 V CB -1.305 30.439 31.823 -0.131 0.000 0.643 167 V HN 0.474 nan 8.190 nan 0.000 0.445 168 P HA -0.201 nan 4.420 nan 0.000 0.216 168 P C 1.756 179.030 177.300 -0.043 0.000 1.153 168 P CA 1.820 64.890 63.100 -0.051 0.000 0.858 168 P CB -0.112 31.564 31.700 -0.040 0.000 0.789 169 R N -0.339 120.138 120.500 -0.038 0.000 2.115 169 R HA -0.019 4.321 4.340 -0.001 0.000 0.230 169 R C 2.237 178.517 176.300 -0.034 0.000 1.111 169 R CA 2.005 58.087 56.100 -0.030 0.000 0.976 169 R CB -1.488 28.798 30.300 -0.023 0.000 0.870 169 R HN 0.101 nan 8.270 nan 0.000 0.445 170 G N 0.906 109.680 108.800 -0.043 0.000 2.403 170 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.216 170 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.216 170 G C 1.391 176.259 174.900 -0.054 0.000 1.154 170 G CA 0.706 45.778 45.100 -0.047 0.000 0.784 170 G HN 0.445 nan 8.290 nan 0.000 0.538 171 K N 0.621 120.986 120.400 -0.059 0.000 2.057 171 K HA 0.162 4.481 4.320 -0.001 0.000 0.206 171 K C 2.694 179.266 176.600 -0.047 0.000 1.050 171 K CA 1.226 57.478 56.287 -0.058 0.000 0.935 171 K CB -0.325 32.138 32.500 -0.061 0.000 0.715 171 K HN 0.148 nan 8.250 nan 0.000 0.439 172 A N 1.462 124.258 122.820 -0.040 0.000 1.902 172 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 172 A C 2.078 179.644 177.584 -0.031 0.000 1.181 172 A CA 1.510 53.528 52.037 -0.032 0.000 0.623 172 A CB -0.643 18.340 19.000 -0.027 0.000 0.818 172 A HN 0.437 nan 8.150 nan 0.000 0.443 173 L N -0.246 120.957 121.223 -0.033 0.000 2.027 173 L HA -0.060 4.279 4.340 -0.001 0.000 0.206 173 L C 2.193 179.039 176.870 -0.040 0.000 1.074 173 L CA 1.716 56.537 54.840 -0.032 0.000 0.745 173 L CB -0.447 41.595 42.059 -0.030 0.000 0.898 173 L HN 0.399 nan 8.230 nan 0.000 0.433 174 I N 0.032 120.573 120.570 -0.049 0.000 2.163 174 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 174 I C 1.985 178.074 176.117 -0.047 0.000 1.085 174 I CA 1.567 62.833 61.300 -0.057 0.000 1.347 174 I CB -0.471 37.490 38.000 -0.065 0.000 1.044 174 I HN 0.348 nan 8.210 nan 0.000 0.408 175 D N 0.861 121.236 120.400 -0.041 0.000 2.123 175 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 175 D C 2.259 178.542 176.300 -0.029 0.000 0.976 175 D CA 1.435 55.415 54.000 -0.034 0.000 0.831 175 D CB -0.304 40.477 40.800 -0.031 0.000 0.974 175 D HN 0.329 nan 8.370 nan 0.000 0.469 176 A N 0.713 123.516 122.820 -0.028 0.000 1.940 176 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 176 A C 1.456 179.027 177.584 -0.023 0.000 1.176 176 A CA 0.861 52.884 52.037 -0.023 0.000 0.631 176 A CB -0.567 18.421 19.000 -0.021 0.000 0.814 176 A HN 0.167 nan 8.150 nan 0.000 0.446 177 L N -0.984 120.222 121.223 -0.028 0.000 2.469 177 L HA 0.309 4.648 4.340 -0.001 0.000 0.253 177 L C 0.650 177.502 176.870 -0.031 0.000 1.143 177 L CA -0.640 54.183 54.840 -0.029 0.000 0.804 177 L CB 0.377 42.413 42.059 -0.038 0.000 1.214 177 L HN 0.358 nan 8.230 nan 0.000 0.476 178 N N -0.965 117.717 118.700 -0.030 0.000 3.283 178 N HA 0.194 4.933 4.740 -0.001 0.000 0.338 178 N C 0.304 175.793 175.510 -0.035 0.000 1.517 178 N CA -0.232 52.800 53.050 -0.030 0.000 0.733 178 N CB 1.402 39.876 38.487 -0.022 0.000 1.797 178 N HN 0.729 nan 8.380 nan 0.000 0.637 179 G N 0.692 109.472 108.800 -0.034 0.000 3.122 179 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.201 179 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.201 179 G C 1.130 176.011 174.900 -0.033 0.000 1.214 179 G CA 0.566 45.643 45.100 -0.038 0.000 1.027 179 G HN 0.443 nan 8.290 nan 0.000 0.499 180 K N -0.785 119.598 120.400 -0.029 0.000 2.103 180 K HA -0.035 4.284 4.320 -0.001 0.000 0.207 180 K C 1.235 177.820 176.600 -0.025 0.000 1.048 180 K CA 1.224 57.498 56.287 -0.021 0.000 0.930 180 K CB -0.111 32.380 32.500 -0.016 0.000 0.716 180 K HN 0.683 nan 8.250 nan 0.000 0.444 181 M N -3.169 116.407 119.600 -0.041 0.000 2.603 181 M HA 0.461 4.941 4.480 -0.001 0.000 0.275 181 M C -1.654 174.588 176.300 -0.097 0.000 1.226 181 M CA -0.814 54.456 55.300 -0.050 0.000 0.870 181 M CB 1.893 34.471 32.600 -0.036 0.000 1.716 181 M HN -0.169 nan 8.290 nan 0.000 0.482 182 A N 1.445 124.180 122.820 -0.141 0.000 2.313 182 A HA 0.761 5.081 4.320 -0.001 0.000 0.261 182 A C -0.673 176.685 177.584 -0.378 0.000 1.090 182 A CA -0.637 51.215 52.037 -0.309 0.000 0.807 182 A CB 0.836 19.549 19.000 -0.478 0.000 1.055 182 A HN 0.749 nan 8.150 nan 0.000 0.492 183 V N 1.212 120.838 119.914 -0.480 0.000 2.483 183 V HA 0.421 4.540 4.120 -0.001 0.000 0.297 183 V C -1.478 174.337 176.094 -0.465 0.000 1.027 183 V CA -0.240 61.856 62.300 -0.341 0.000 0.855 183 V CB 1.036 32.752 31.823 -0.178 0.000 0.995 183 V HN 0.746 nan 8.190 nan 0.000 0.424 184 Y N 1.825 122.106 120.300 -0.032 0.000 2.409 184 Y HA 0.565 5.113 4.550 -0.002 0.000 0.339 184 Y C 0.685 176.560 175.900 -0.041 0.000 1.033 184 Y CA -0.561 57.515 58.100 -0.040 0.000 1.094 184 Y CB 2.098 40.525 38.460 -0.054 0.000 1.210 184 Y HN 0.562 nan 8.280 nan 0.000 0.456 185 S N 0.591 116.363 115.700 0.120 0.000 2.565 185 S HA 0.503 4.973 4.470 -0.001 0.000 0.274 185 S C 0.805 175.427 174.600 0.037 0.000 1.309 185 S CA 0.103 58.331 58.200 0.046 0.000 1.043 185 S CB 0.377 63.584 63.200 0.013 0.000 0.939 185 S HN 0.977 nan 8.310 nan 0.000 0.504 186 G N 2.235 111.049 108.800 0.023 0.000 3.596 186 G HA2 0.225 4.184 3.960 -0.001 0.000 0.274 186 G HA3 0.225 4.184 3.960 -0.001 0.000 0.274 186 G C -0.591 174.315 174.900 0.011 0.000 1.007 186 G CA -0.318 44.793 45.100 0.019 0.000 0.825 186 G HN 0.673 nan 8.290 nan 0.000 0.508 187 D N -0.006 120.377 120.400 -0.028 0.000 2.420 187 D HA 0.256 4.895 4.640 -0.001 0.000 0.255 187 D C 0.762 176.996 176.300 -0.109 0.000 1.185 187 D CA -0.508 53.437 54.000 -0.092 0.000 0.904 187 D CB 0.988 41.730 40.800 -0.096 0.000 1.102 187 D HN -0.158 nan 8.370 nan 0.000 0.534 188 D N 2.155 122.479 120.400 -0.127 0.000 2.149 188 D HA -0.238 4.401 4.640 -0.001 0.000 0.194 188 D C 1.492 177.498 176.300 -0.490 0.000 1.001 188 D CA 1.017 54.850 54.000 -0.277 0.000 0.849 188 D CB 0.284 40.947 40.800 -0.227 0.000 0.939 188 D HN 0.770 nan 8.370 nan 0.000 0.449 189 E N 0.292 120.329 120.200 -0.272 0.000 2.268 189 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 189 E C 1.290 177.980 176.600 0.149 0.000 0.995 189 E CA 1.410 57.795 56.400 -0.025 0.000 0.836 189 E CB 0.107 29.845 29.700 0.064 0.000 0.763 189 E HN 0.280 nan 8.360 nan 0.000 0.491 190 T N -3.702 110.855 114.554 0.005 0.000 3.040 190 T HA 0.491 4.841 4.350 -0.001 0.000 0.266 190 T C 1.683 176.266 174.700 -0.195 0.000 1.005 190 T CA 0.151 62.184 62.100 -0.112 0.000 0.906 190 T CB 0.726 69.512 68.868 -0.137 0.000 1.082 190 T HN 0.208 nan 8.240 nan 0.000 0.531 191 A N 3.006 125.795 122.820 -0.052 0.000 1.884 191 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 191 A C 2.215 179.799 177.584 0.001 0.000 1.197 191 A CA 1.935 53.960 52.037 -0.020 0.000 0.637 191 A CB -1.580 17.434 19.000 0.022 0.000 0.827 191 A HN 0.864 nan 8.150 nan 0.000 0.450 192 W N 0.544 121.838 121.300 -0.009 0.000 2.305 192 W HA -0.229 4.434 4.660 0.005 0.000 0.308 192 W C 1.330 177.853 176.519 0.007 0.000 1.226 192 W CA 1.539 58.893 57.345 0.014 0.000 1.253 192 W CB -1.307 28.176 29.460 0.039 0.000 1.146 192 W HN 0.538 nan 8.180 nan 0.000 0.507 193 E N 0.703 120.337 120.200 -0.943 0.000 2.152 193 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 193 E C 2.502 178.872 176.600 -0.383 0.000 0.983 193 E CA 0.973 56.853 56.400 -0.867 0.000 0.818 193 E CB -0.398 28.653 29.700 -1.082 0.000 0.758 193 E HN 0.190 nan 8.360 nan 0.000 0.467 194 L N 0.396 121.451 121.223 -0.280 0.000 2.056 194 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 194 L C 2.324 179.131 176.870 -0.104 0.000 1.078 194 L CA 1.272 56.015 54.840 -0.161 0.000 0.749 194 L CB -0.171 41.818 42.059 -0.116 0.000 0.901 194 L HN 0.296 nan 8.230 nan 0.000 0.433 195 M N -0.848 118.713 119.600 -0.066 0.000 2.229 195 M HA -0.217 4.262 4.480 -0.001 0.000 0.264 195 M C 2.130 178.417 176.300 -0.022 0.000 1.063 195 M CA 1.367 56.654 55.300 -0.022 0.000 1.114 195 M CB -0.150 32.468 32.600 0.030 0.000 1.387 195 M HN 0.227 nan 8.290 nan 0.000 0.420 196 L N -0.233 120.970 121.223 -0.033 0.000 2.275 196 L HA -0.141 4.198 4.340 -0.001 0.000 0.215 196 L C 1.784 178.628 176.870 -0.044 0.000 1.119 196 L CA 0.777 55.605 54.840 -0.020 0.000 0.790 196 L CB -0.325 41.722 42.059 -0.020 0.000 0.919 196 L HN 0.344 nan 8.230 nan 0.000 0.443 197 L N -0.959 120.220 121.223 -0.073 0.000 2.592 197 L HA 0.218 4.557 4.340 -0.001 0.000 0.227 197 L C 1.263 178.097 176.870 -0.060 0.000 1.127 197 L CA 0.538 55.336 54.840 -0.070 0.000 0.884 197 L CB 0.153 42.157 42.059 -0.091 0.000 1.065 197 L HN 0.391 nan 8.230 nan 0.000 0.457 198 G N -0.604 108.162 108.800 -0.056 0.000 2.205 198 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.180 198 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.180 198 G C 0.341 175.194 174.900 -0.078 0.000 1.004 198 G CA -0.233 44.832 45.100 -0.058 0.000 0.670 198 G HN 0.367 nan 8.290 nan 0.000 0.496 199 A N 0.183 122.954 122.820 -0.082 0.000 2.445 199 A HA 0.567 4.886 4.320 -0.001 0.000 0.242 199 A C 0.828 178.348 177.584 -0.106 0.000 1.075 199 A CA 0.961 52.931 52.037 -0.113 0.000 0.777 199 A CB 0.266 19.217 19.000 -0.083 0.000 1.013 199 A HN 0.252 nan 8.150 nan 0.000 0.493 200 D N -0.008 120.272 120.400 -0.199 0.000 2.340 200 D HA 0.392 5.032 4.640 -0.001 0.000 0.220 200 D C 0.783 177.122 176.300 0.064 0.000 1.039 200 D CA 1.522 55.447 54.000 -0.124 0.000 0.866 200 D CB 0.375 41.025 40.800 -0.251 0.000 0.913 200 D HN 0.859 nan 8.370 nan 0.000 0.523 201 G N -0.138 108.744 108.800 0.137 0.000 2.321 201 G HA2 0.266 4.226 3.960 -0.001 0.000 0.296 201 G HA3 0.266 4.226 3.960 -0.001 0.000 0.296 201 G C -1.981 173.049 174.900 0.217 0.000 1.287 201 G CA -0.927 44.317 45.100 0.240 0.000 0.846 201 G HN 0.015 nan 8.290 nan 0.000 0.508 202 N N -0.398 118.384 118.700 0.137 0.000 2.500 202 N HA 0.461 5.200 4.740 -0.001 0.000 0.291 202 N C -0.853 174.660 175.510 0.005 0.000 1.092 202 N CA -0.659 52.436 53.050 0.075 0.000 0.890 202 N CB 1.290 39.813 38.487 0.059 0.000 1.466 202 N HN 0.503 nan 8.380 nan 0.000 0.507 203 I N 1.991 122.539 120.570 -0.037 0.000 2.278 203 I HA 0.141 4.310 4.170 -0.001 0.000 0.296 203 I C 0.540 176.625 176.117 -0.054 0.000 1.121 203 I CA -0.208 61.023 61.300 -0.114 0.000 1.267 203 I CB 0.311 38.187 38.000 -0.206 0.000 1.447 203 I HN 0.394 nan 8.210 nan 0.000 0.509 204 S N 3.861 119.545 115.700 -0.026 0.000 2.585 204 S HA 0.383 4.853 4.470 -0.001 0.000 0.277 204 S C 0.928 175.560 174.600 0.053 0.000 1.241 204 S CA -0.630 57.588 58.200 0.030 0.000 1.041 204 S CB 1.786 65.016 63.200 0.049 0.000 0.987 204 S HN 0.379 nan 8.310 nan 0.000 0.512 205 V N 3.528 123.514 119.914 0.120 0.000 2.581 205 V HA -0.013 4.107 4.120 -0.001 0.000 0.240 205 V C 2.341 178.501 176.094 0.111 0.000 1.054 205 V CA 1.422 63.786 62.300 0.106 0.000 1.076 205 V CB -0.796 31.111 31.823 0.141 0.000 0.748 205 V HN 0.928 nan 8.190 nan 0.000 0.474 206 T N 1.081 115.743 114.554 0.179 0.000 2.897 206 T HA -0.136 4.213 4.350 -0.001 0.000 0.271 206 T C 1.857 176.654 174.700 0.162 0.000 1.084 206 T CA 1.416 63.639 62.100 0.206 0.000 1.123 206 T CB -0.327 68.768 68.868 0.378 0.000 0.865 206 T HN 0.503 nan 8.240 nan 0.000 0.496 207 A N 1.733 124.635 122.820 0.137 0.000 2.172 207 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 207 A C 2.209 179.929 177.584 0.227 0.000 1.154 207 A CA 0.767 52.880 52.037 0.127 0.000 0.701 207 A CB -0.420 18.621 19.000 0.069 0.000 0.789 207 A HN 0.399 nan 8.150 nan 0.000 0.465 208 N N 0.243 119.074 118.700 0.218 0.000 2.244 208 N HA -0.093 4.646 4.740 -0.001 0.000 0.183 208 N C 1.563 177.265 175.510 0.320 0.000 1.016 208 N CA 1.888 55.122 53.050 0.307 0.000 0.866 208 N CB -0.108 38.486 38.487 0.179 0.000 0.980 208 N HN 0.816 nan 8.380 nan 0.000 0.430 209 I N -3.960 116.745 120.570 0.225 0.000 4.181 209 I HA 0.422 4.591 4.170 -0.001 0.000 0.331 209 I C 0.466 176.711 176.117 0.213 0.000 1.312 209 I CA -0.134 61.308 61.300 0.236 0.000 1.146 209 I CB 0.649 38.728 38.000 0.133 0.000 1.074 209 I HN -0.193 nan 8.210 nan 0.000 0.402 210 A N 2.609 125.503 122.820 0.122 0.000 3.410 210 A HA 0.504 4.823 4.320 -0.001 0.000 0.276 210 A C -1.801 175.770 177.584 -0.021 0.000 0.995 210 A CA -0.829 51.239 52.037 0.052 0.000 0.934 210 A CB -0.223 18.806 19.000 0.049 0.000 1.191 210 A HN 0.099 nan 8.150 nan 0.000 0.511 211 P HA -0.256 nan 4.420 nan 0.000 0.215 211 P C 1.251 178.462 177.300 -0.148 0.000 1.153 211 P CA 1.629 64.616 63.100 -0.189 0.000 0.853 211 P CB 0.170 31.545 31.700 -0.541 0.000 0.788 212 K N 0.145 120.441 120.400 -0.174 0.000 2.062 212 K HA 0.066 4.385 4.320 -0.001 0.000 0.205 212 K C 2.386 178.958 176.600 -0.047 0.000 1.051 212 K CA 1.208 57.432 56.287 -0.105 0.000 0.941 212 K CB -1.218 31.224 32.500 -0.096 0.000 0.719 212 K HN -0.093 nan 8.250 nan 0.000 0.440 213 A N 1.708 124.509 122.820 -0.031 0.000 1.883 213 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 213 A C 2.311 179.902 177.584 0.012 0.000 1.186 213 A CA 1.713 53.745 52.037 -0.009 0.000 0.624 213 A CB -0.530 18.466 19.000 -0.007 0.000 0.822 213 A HN 0.306 nan 8.150 nan 0.000 0.444 214 M N -0.544 119.073 119.600 0.028 0.000 2.229 214 M HA -0.069 4.410 4.480 -0.001 0.000 0.264 214 M C 2.427 178.750 176.300 0.039 0.000 1.063 214 M CA 1.590 56.926 55.300 0.060 0.000 1.114 214 M CB -1.078 31.572 32.600 0.083 0.000 1.387 214 M HN 0.516 nan 8.290 nan 0.000 0.420 215 S N 0.221 115.926 115.700 0.008 0.000 2.359 215 S HA -0.222 4.247 4.470 -0.001 0.000 0.224 215 S C 1.851 176.457 174.600 0.011 0.000 1.035 215 S CA 1.937 60.136 58.200 -0.001 0.000 1.018 215 S CB -0.157 63.026 63.200 -0.029 0.000 0.876 215 S HN 0.569 nan 8.310 nan 0.000 0.448 216 E N -0.159 120.046 120.200 0.007 0.000 2.072 216 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 216 E C 1.994 178.612 176.600 0.029 0.000 0.985 216 E CA 1.269 57.676 56.400 0.012 0.000 0.801 216 E CB -0.098 29.603 29.700 0.002 0.000 0.750 216 E HN 0.382 nan 8.360 nan 0.000 0.452 217 V N 0.604 120.543 119.914 0.041 0.000 2.392 217 V HA -0.346 3.774 4.120 -0.001 0.000 0.249 217 V C 2.432 178.579 176.094 0.089 0.000 1.059 217 V CA 1.683 64.024 62.300 0.068 0.000 1.051 217 V CB -0.414 31.465 31.823 0.093 0.000 0.658 217 V HN 0.558 nan 8.190 nan 0.000 0.455 218 C N -0.259 119.087 119.300 0.076 0.000 2.466 218 C HA 0.014 4.473 4.460 -0.001 0.000 0.278 218 C C 3.064 178.090 174.990 0.059 0.000 1.288 218 C CA 0.538 59.601 59.018 0.074 0.000 1.722 218 C CB -1.237 26.540 27.740 0.062 0.000 2.017 218 C HN 0.634 nan 8.230 nan 0.000 0.488 219 A N 0.244 123.091 122.820 0.044 0.000 1.883 219 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 219 A C 2.298 179.905 177.584 0.038 0.000 1.186 219 A CA 2.228 54.286 52.037 0.034 0.000 0.624 219 A CB -0.797 18.217 19.000 0.023 0.000 0.822 219 A HN 0.360 nan 8.150 nan 0.000 0.444 220 V N -0.467 119.474 119.914 0.045 0.000 2.358 220 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 220 V C 3.027 179.161 176.094 0.067 0.000 1.047 220 V CA 1.876 64.205 62.300 0.049 0.000 1.035 220 V CB -0.955 30.896 31.823 0.046 0.000 0.658 220 V HN 0.621 nan 8.190 nan 0.000 0.452 221 A N -0.284 122.590 122.820 0.090 0.000 1.930 221 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 221 A C 2.120 179.742 177.584 0.064 0.000 1.175 221 A CA 1.558 53.659 52.037 0.107 0.000 0.627 221 A CB -0.508 18.583 19.000 0.152 0.000 0.815 221 A HN 0.504 nan 8.150 nan 0.000 0.443 222 I N -0.163 120.438 120.570 0.051 0.000 2.361 222 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 222 I C 2.514 178.645 176.117 0.024 0.000 1.133 222 I CA 0.993 62.312 61.300 0.030 0.000 1.413 222 I CB -0.089 37.929 38.000 0.029 0.000 1.073 222 I HN 0.333 nan 8.210 nan 0.000 0.424 223 A N -0.108 122.729 122.820 0.030 0.000 2.238 223 A HA -0.015 4.304 4.320 -0.001 0.000 0.208 223 A C 1.049 178.648 177.584 0.026 0.000 1.177 223 A CA 0.144 52.195 52.037 0.024 0.000 0.804 223 A CB -0.135 18.880 19.000 0.024 0.000 0.823 223 A HN 0.341 nan 8.150 nan 0.000 0.482 224 K N 0.032 120.451 120.400 0.032 0.000 3.230 224 K HA -0.155 4.164 4.320 -0.001 0.000 0.285 224 K C -0.557 176.070 176.600 0.045 0.000 1.196 224 K CA 0.978 57.285 56.287 0.034 0.000 0.838 224 K CB -1.957 30.555 32.500 0.019 0.000 1.262 224 K HN 0.622 nan 8.250 nan 0.000 0.492 225 D N 1.548 121.981 120.400 0.054 0.000 2.517 225 D HA 0.071 4.710 4.640 -0.001 0.000 0.220 225 D C 1.294 177.645 176.300 0.085 0.000 1.158 225 D CA 0.088 54.121 54.000 0.056 0.000 0.992 225 D CB 0.708 41.535 40.800 0.045 0.000 1.058 225 D HN 0.255 nan 8.370 nan 0.000 0.516 226 E N 2.745 123.003 120.200 0.095 0.000 2.070 226 E HA -0.285 4.064 4.350 -0.001 0.000 0.197 226 E C 1.566 178.250 176.600 0.141 0.000 1.004 226 E CA 1.744 58.233 56.400 0.149 0.000 0.805 226 E CB -0.060 29.714 29.700 0.125 0.000 0.744 226 E HN 0.464 nan 8.360 nan 0.000 0.451 227 Q N -0.410 119.439 119.800 0.082 0.000 2.084 227 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 227 Q C 2.242 178.253 176.000 0.019 0.000 0.978 227 Q CA 1.873 57.705 55.803 0.049 0.000 0.844 227 Q CB -0.082 28.675 28.738 0.033 0.000 0.898 227 Q HN 0.478 nan 8.270 nan 0.000 0.426 228 Q N -1.363 118.452 119.800 0.024 0.000 2.311 228 Q HA -0.011 4.329 4.340 -0.001 0.000 0.203 228 Q C 1.641 177.641 176.000 -0.001 0.000 0.954 228 Q CA 0.732 56.538 55.803 0.005 0.000 0.885 228 Q CB 0.101 28.847 28.738 0.013 0.000 0.963 228 Q HN 0.430 nan 8.270 nan 0.000 0.471 229 A N 0.882 123.729 122.820 0.044 0.000 1.929 229 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 229 A C 1.932 179.456 177.584 -0.101 0.000 1.176 229 A CA 1.258 53.339 52.037 0.072 0.000 0.628 229 A CB -0.267 18.875 19.000 0.237 0.000 0.816 229 A HN 0.244 nan 8.150 nan 0.000 0.444 230 K N -0.182 120.126 120.400 -0.154 0.000 2.025 230 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 230 K C 2.123 178.500 176.600 -0.372 0.000 1.049 230 K CA 1.931 57.923 56.287 -0.492 0.000 0.933 230 K CB -0.290 32.068 32.500 -0.236 0.000 0.714 230 K HN 0.569 nan 8.250 nan 0.000 0.438 231 T N -1.018 113.424 114.554 -0.187 0.000 3.023 231 T HA 0.003 4.352 4.350 -0.001 0.000 0.266 231 T C 1.865 176.485 174.700 -0.134 0.000 1.093 231 T CA 0.539 62.553 62.100 -0.143 0.000 1.129 231 T CB -0.082 68.738 68.868 -0.080 0.000 0.899 231 T HN 0.160 nan 8.240 nan 0.000 0.491 232 L N 0.628 121.776 121.223 -0.125 0.000 2.270 232 L HA 0.204 4.543 4.340 -0.001 0.000 0.210 232 L C 2.694 179.489 176.870 -0.125 0.000 1.104 232 L CA 0.936 55.720 54.840 -0.093 0.000 0.804 232 L CB -0.435 41.595 42.059 -0.048 0.000 0.937 232 L HN 0.321 nan 8.230 nan 0.000 0.450 233 N N 0.116 118.684 118.700 -0.220 0.000 2.250 233 N HA -0.141 4.598 4.740 -0.001 0.000 0.181 233 N C 1.608 176.961 175.510 -0.261 0.000 1.017 233 N CA 0.828 53.723 53.050 -0.258 0.000 0.866 233 N CB 0.098 38.241 38.487 -0.574 0.000 0.985 233 N HN 0.067 nan 8.380 nan 0.000 0.429 234 N N 0.749 119.279 118.700 -0.283 0.000 2.205 234 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 234 N C 1.132 176.555 175.510 -0.145 0.000 1.015 234 N CA 0.851 53.781 53.050 -0.201 0.000 0.862 234 N CB -0.078 38.306 38.487 -0.172 0.000 0.986 234 N HN 0.420 nan 8.380 nan 0.000 0.429 235 K N 0.429 120.749 120.400 -0.132 0.000 2.147 235 K HA -0.016 4.303 4.320 -0.001 0.000 0.205 235 K C 1.657 178.185 176.600 -0.119 0.000 1.049 235 K CA 0.920 57.147 56.287 -0.101 0.000 0.936 235 K CB 0.032 32.485 32.500 -0.078 0.000 0.722 235 K HN 0.411 nan 8.250 nan 0.000 0.446 236 I N -3.977 116.486 120.570 -0.178 0.000 4.025 236 I HA 0.290 4.459 4.170 -0.001 0.000 0.336 236 I C 1.675 177.495 176.117 -0.495 0.000 1.390 236 I CA -0.069 61.070 61.300 -0.269 0.000 1.099 236 I CB 0.325 38.173 38.000 -0.254 0.000 1.049 236 I HN -0.186 nan 8.210 nan 0.000 0.394 237 A N 2.276 124.891 122.820 -0.342 0.000 1.940 237 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 237 A C 1.934 179.451 177.584 -0.112 0.000 1.176 237 A CA 2.141 54.046 52.037 -0.221 0.000 0.631 237 A CB -0.726 18.238 19.000 -0.059 0.000 0.814 237 A HN 0.520 nan 8.150 nan 0.000 0.446 238 N N -0.181 118.466 118.700 -0.089 0.000 2.120 238 N HA -0.106 4.633 4.740 -0.001 0.000 0.188 238 N C 1.418 176.932 175.510 0.006 0.000 1.024 238 N CA 1.087 54.129 53.050 -0.014 0.000 0.852 238 N CB -0.472 38.008 38.487 -0.012 0.000 1.003 238 N HN 0.293 nan 8.380 nan 0.000 0.424 239 L N 1.148 122.334 121.223 -0.062 0.000 2.042 239 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 239 L C 2.013 178.960 176.870 0.130 0.000 1.076 239 L CA 1.629 56.468 54.840 -0.003 0.000 0.749 239 L CB -1.393 40.635 42.059 -0.053 0.000 0.893 239 L HN 0.348 nan 8.230 nan 0.000 0.432 240 H N -1.317 117.837 119.070 0.140 0.000 2.422 240 H HA -0.153 4.404 4.556 0.001 0.000 0.298 240 H C 2.139 177.635 175.328 0.279 0.000 1.098 240 H CA 1.498 57.679 56.048 0.222 0.000 1.315 240 H CB -0.461 29.401 29.762 0.167 0.000 1.382 240 H HN 0.421 nan 8.280 nan 0.000 0.523 241 N N 1.186 120.066 118.700 0.299 0.000 2.132 241 N HA -0.093 4.646 4.740 -0.001 0.000 0.187 241 N C 1.707 177.348 175.510 0.218 0.000 1.038 241 N CA 1.298 54.485 53.050 0.228 0.000 0.846 241 N CB -0.223 38.349 38.487 0.142 0.000 1.012 241 N HN 0.243 nan 8.380 nan 0.000 0.429 242 I N -0.595 120.061 120.570 0.143 0.000 2.830 242 I HA 0.014 4.183 4.170 -0.001 0.000 0.263 242 I C 1.644 177.777 176.117 0.027 0.000 1.230 242 I CA 0.855 62.202 61.300 0.079 0.000 1.480 242 I CB -0.599 37.438 38.000 0.063 0.000 1.095 242 I HN 0.092 nan 8.210 nan 0.000 0.455 243 L N -0.347 120.898 121.223 0.037 0.000 2.633 243 L HA 0.016 4.355 4.340 -0.001 0.000 0.235 243 L C 0.755 177.282 176.870 -0.572 0.000 1.163 243 L CA 0.905 55.611 54.840 -0.223 0.000 0.859 243 L CB -0.377 41.529 42.059 -0.256 0.000 0.973 243 L HN 0.279 nan 8.230 nan 0.000 0.451 244 F N -2.468 117.475 119.950 -0.010 0.000 2.791 244 F HA 0.100 4.625 4.527 -0.003 0.000 0.316 244 F C 1.915 177.654 175.800 -0.102 0.000 1.134 244 F CA -0.643 57.336 58.000 -0.035 0.000 1.222 244 F CB -0.495 38.505 39.000 -0.001 0.000 1.034 244 F HN 0.098 nan 8.300 nan 0.000 0.516 245 C N -1.367 117.874 119.300 -0.098 0.000 2.419 245 C HA 0.052 4.512 4.460 -0.001 0.000 0.283 245 C C 0.878 175.617 174.990 -0.418 0.000 1.373 245 C CA 0.385 59.219 59.018 -0.307 0.000 1.781 245 C CB -0.926 26.474 27.740 -0.566 0.000 1.886 245 C HN 0.394 nan 8.230 nan 0.000 0.520 246 E N 0.133 120.154 120.200 -0.298 0.000 2.416 246 E HA 0.367 4.716 4.350 -0.001 0.000 0.273 246 E C -0.850 175.708 176.600 -0.071 0.000 0.935 246 E CA -0.509 55.782 56.400 -0.182 0.000 0.784 246 E CB 2.021 31.608 29.700 -0.189 0.000 1.301 246 E HN 0.129 nan 8.360 nan 0.000 0.454 247 S N 1.560 117.250 115.700 -0.017 0.000 2.546 247 S HA -0.040 4.429 4.470 -0.001 0.000 0.290 247 S C 0.195 174.787 174.600 -0.014 0.000 1.290 247 S CA 0.083 58.299 58.200 0.026 0.000 1.069 247 S CB -0.074 63.143 63.200 0.028 0.000 0.846 247 S HN 0.427 nan 8.310 nan 0.000 0.495 248 N N 3.505 122.205 118.700 0.001 0.000 2.454 248 N HA 0.087 4.826 4.740 -0.001 0.000 0.254 248 N C -1.437 174.065 175.510 -0.014 0.000 1.228 248 N CA -1.333 51.663 53.050 -0.090 0.000 0.900 248 N CB 0.555 39.006 38.487 -0.060 0.000 1.089 248 N HN 0.269 nan 8.380 nan 0.000 0.449 249 P HA 0.083 nan 4.420 nan 0.000 0.258 249 P C 0.899 178.172 177.300 -0.046 0.000 1.416 249 P CA 0.052 63.117 63.100 -0.059 0.000 0.927 249 P CB 0.124 31.807 31.700 -0.029 0.000 1.444 250 I N 1.075 121.621 120.570 -0.039 0.000 2.091 250 I HA -0.176 3.993 4.170 -0.001 0.000 0.239 250 I C -0.561 175.567 176.117 0.018 0.000 1.061 250 I CA 1.918 63.214 61.300 -0.006 0.000 1.317 250 I CB -2.792 35.193 38.000 -0.025 0.000 1.031 250 I HN 0.079 nan 8.210 nan 0.000 0.401 251 P HA -0.088 nan 4.420 nan 0.000 0.216 251 P C 2.252 179.572 177.300 0.034 0.000 1.153 251 P CA 0.973 64.066 63.100 -0.011 0.000 0.848 251 P CB -0.004 31.623 31.700 -0.122 0.000 0.787 252 V N 0.037 119.921 119.914 -0.049 0.000 2.594 252 V HA -0.230 3.889 4.120 -0.001 0.000 0.253 252 V C 1.995 178.109 176.094 0.032 0.000 1.069 252 V CA 1.866 64.155 62.300 -0.019 0.000 1.082 252 V CB -0.825 30.962 31.823 -0.061 0.000 0.680 252 V HN 0.088 nan 8.190 nan 0.000 0.469 253 K N -1.228 119.202 120.400 0.050 0.000 2.103 253 K HA -0.168 4.152 4.320 -0.001 0.000 0.204 253 K C 2.033 178.687 176.600 0.090 0.000 1.052 253 K CA 1.596 57.917 56.287 0.057 0.000 0.945 253 K CB -0.280 32.253 32.500 0.055 0.000 0.722 253 K HN 0.664 nan 8.250 nan 0.000 0.443 254 W N 1.596 122.899 121.300 0.005 0.000 2.402 254 W HA -0.114 4.543 4.660 -0.004 0.000 0.286 254 W C 1.930 178.492 176.519 0.072 0.000 1.221 254 W CA 1.399 58.773 57.345 0.049 0.000 1.257 254 W CB 0.050 29.532 29.460 0.036 0.000 1.120 254 W HN 0.067 nan 8.180 nan 0.000 0.551 255 A N 0.517 123.402 122.820 0.108 0.000 1.877 255 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 255 A C 1.786 179.332 177.584 -0.063 0.000 1.186 255 A CA 1.519 53.575 52.037 0.032 0.000 0.620 255 A CB -1.192 17.840 19.000 0.053 0.000 0.822 255 A HN 0.193 nan 8.150 nan 0.000 0.443 256 L N -0.682 120.512 121.223 -0.047 0.000 2.265 256 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 256 L C 2.163 178.943 176.870 -0.151 0.000 1.117 256 L CA 2.219 57.011 54.840 -0.081 0.000 0.782 256 L CB -1.228 40.810 42.059 -0.034 0.000 0.914 256 L HN 0.723 nan 8.230 nan 0.000 0.441 257 H N -0.595 118.272 119.070 -0.338 0.000 2.415 257 H HA 0.010 4.565 4.556 -0.001 0.000 0.297 257 H C 1.941 177.001 175.328 -0.445 0.000 1.048 257 H CA 1.325 57.092 56.048 -0.468 0.000 1.365 257 H CB 0.316 29.597 29.762 -0.802 0.000 1.421 257 H HN 0.384 nan 8.280 nan 0.000 0.533 258 E N -0.197 119.704 120.200 -0.497 0.000 2.347 258 E HA -0.093 4.256 4.350 -0.001 0.000 0.196 258 E C 1.366 177.795 176.600 -0.285 0.000 1.008 258 E CA 0.765 56.931 56.400 -0.388 0.000 0.852 258 E CB 0.076 29.664 29.700 -0.186 0.000 0.783 258 E HN 0.593 nan 8.360 nan 0.000 0.505 259 M N -0.794 118.652 119.600 -0.257 0.000 2.561 259 M HA 0.126 4.605 4.480 -0.001 0.000 0.238 259 M C 1.188 177.331 176.300 -0.262 0.000 1.131 259 M CA 0.495 55.665 55.300 -0.217 0.000 1.046 259 M CB 0.751 33.240 32.600 -0.185 0.000 1.532 259 M HN 0.226 nan 8.290 nan 0.000 0.497 260 G N 0.762 109.372 108.800 -0.317 0.000 2.148 260 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.254 260 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.254 260 G C 0.649 175.397 174.900 -0.253 0.000 0.981 260 G CA 0.248 45.172 45.100 -0.294 0.000 0.670 260 G HN 0.474 nan 8.290 nan 0.000 0.528 261 L N -0.262 120.805 121.223 -0.260 0.000 2.249 261 L HA 0.434 4.773 4.340 -0.001 0.000 0.207 261 L C 1.657 178.432 176.870 -0.159 0.000 1.090 261 L CA 1.228 55.917 54.840 -0.251 0.000 0.802 261 L CB -0.096 41.763 42.059 -0.333 0.000 0.947 261 L HN 0.621 nan 8.230 nan 0.000 0.453 262 I N -5.993 114.507 120.570 -0.115 0.000 3.174 262 I HA 0.501 4.670 4.170 -0.001 0.000 0.313 262 I C -0.980 175.147 176.117 0.016 0.000 1.155 262 I CA -0.998 60.264 61.300 -0.063 0.000 0.977 262 I CB 2.062 40.025 38.000 -0.063 0.000 1.248 262 I HN -0.302 nan 8.210 nan 0.000 0.453 263 D N 1.196 121.581 120.400 -0.024 0.000 2.451 263 D HA 0.184 4.823 4.640 -0.001 0.000 0.259 263 D C 1.118 177.281 176.300 -0.227 0.000 1.201 263 D CA 0.316 54.285 54.000 -0.053 0.000 1.028 263 D CB 1.862 42.622 40.800 -0.067 0.000 1.095 263 D HN 0.793 nan 8.370 nan 0.000 0.539 264 T N -2.178 112.139 114.554 -0.395 0.000 3.118 264 T HA 0.130 4.479 4.350 -0.001 0.000 0.260 264 T C 1.129 175.776 174.700 -0.089 0.000 1.139 264 T CA 0.018 61.919 62.100 -0.332 0.000 1.085 264 T CB -0.487 68.234 68.868 -0.244 0.000 0.934 264 T HN 0.367 nan 8.240 nan 0.000 0.518 265 G N 1.299 110.046 108.800 -0.088 0.000 2.265 265 G HA2 0.423 4.382 3.960 -0.001 0.000 0.240 265 G HA3 0.423 4.382 3.960 -0.001 0.000 0.240 265 G C -0.636 174.243 174.900 -0.036 0.000 1.270 265 G CA -0.293 44.774 45.100 -0.055 0.000 0.901 265 G HN 0.624 nan 8.290 nan 0.000 0.507 266 I N 1.896 122.454 120.570 -0.020 0.000 2.715 266 I HA 0.251 4.420 4.170 -0.001 0.000 0.288 266 I C -0.589 175.519 176.117 -0.015 0.000 1.371 266 I CA -0.864 60.428 61.300 -0.013 0.000 1.056 266 I CB 1.716 39.724 38.000 0.014 0.000 1.339 266 I HN 0.526 nan 8.210 nan 0.000 0.425 267 R N 6.760 127.247 120.500 -0.021 0.000 2.308 267 R HA 0.533 4.872 4.340 -0.001 0.000 0.305 267 R C -0.571 175.719 176.300 -0.016 0.000 1.053 267 R CA -0.725 55.364 56.100 -0.018 0.000 0.957 267 R CB 1.225 31.513 30.300 -0.020 0.000 1.022 267 R HN 0.504 nan 8.270 nan 0.000 0.461 268 L N 4.694 125.909 121.223 -0.014 0.000 2.506 268 L HA 0.008 4.347 4.340 -0.001 0.000 0.281 268 L C -0.732 176.128 176.870 -0.017 0.000 1.228 268 L CA -0.868 53.964 54.840 -0.014 0.000 0.850 268 L CB 0.330 42.382 42.059 -0.012 0.000 1.110 268 L HN 0.502 nan 8.230 nan 0.000 0.496 269 P HA 0.024 nan 4.420 nan 0.000 0.247 269 P C 0.128 177.418 177.300 -0.018 0.000 1.225 269 P CA 0.459 63.548 63.100 -0.019 0.000 0.768 269 P CB 0.224 31.911 31.700 -0.023 0.000 1.020 270 L N 0.443 121.656 121.223 -0.017 0.000 2.453 270 L HA 0.293 4.632 4.340 -0.001 0.000 0.261 270 L C 0.981 177.843 176.870 -0.013 0.000 1.179 270 L CA 0.064 54.895 54.840 -0.015 0.000 0.813 270 L CB 0.725 42.775 42.059 -0.014 0.000 1.110 270 L HN 0.021 nan 8.230 nan 0.000 0.466 271 T N -1.032 113.514 114.554 -0.013 0.000 2.906 271 T HA 0.525 4.874 4.350 -0.001 0.000 0.295 271 T C -2.758 171.929 174.700 -0.022 0.000 1.075 271 T CA -2.164 59.925 62.100 -0.019 0.000 1.005 271 T CB 1.770 70.621 68.868 -0.027 0.000 1.136 271 T HN 0.200 nan 8.240 nan 0.000 0.498 272 P HA 0.193 nan 4.420 nan 0.000 0.266 272 P C -0.164 177.027 177.300 -0.182 0.000 1.195 272 P CA -0.669 62.394 63.100 -0.062 0.000 0.768 272 P CB 0.207 31.844 31.700 -0.104 0.000 0.838 273 L N 3.063 124.149 121.223 -0.227 0.000 2.615 273 L HA 0.095 4.435 4.340 -0.001 0.000 0.284 273 L C 0.258 176.932 176.870 -0.328 0.000 1.237 273 L CA 0.134 54.831 54.840 -0.239 0.000 0.905 273 L CB -0.749 41.156 42.059 -0.257 0.000 1.149 273 L HN 0.473 nan 8.230 nan 0.000 0.499 274 A N 4.061 126.830 122.820 -0.085 0.000 2.511 274 A HA 0.112 4.431 4.320 -0.001 0.000 0.242 274 A C 1.243 178.709 177.584 -0.196 0.000 1.069 274 A CA 0.350 52.324 52.037 -0.105 0.000 0.763 274 A CB -0.005 18.999 19.000 0.007 0.000 1.001 274 A HN 0.949 nan 8.150 nan 0.000 0.498 275 E N 1.503 121.563 120.200 -0.234 0.000 2.136 275 E HA -0.323 4.027 4.350 -0.001 0.000 0.202 275 E C 1.835 178.310 176.600 -0.207 0.000 1.019 275 E CA 2.433 58.703 56.400 -0.215 0.000 0.819 275 E CB -0.273 29.333 29.700 -0.156 0.000 0.739 275 E HN 0.829 nan 8.360 nan 0.000 0.458 276 Q N -1.454 118.167 119.800 -0.298 0.000 2.217 276 Q HA -0.227 4.112 4.340 -0.001 0.000 0.209 276 Q C 0.954 176.664 176.000 -0.482 0.000 0.988 276 Q CA 1.896 57.426 55.803 -0.454 0.000 0.878 276 Q CB -0.138 28.177 28.738 -0.706 0.000 0.909 276 Q HN 0.547 nan 8.270 nan 0.000 0.424 277 Y N -1.517 118.738 120.300 -0.075 0.000 2.444 277 Y HA 0.249 4.797 4.550 -0.003 0.000 0.249 277 Y C 1.806 177.690 175.900 -0.026 0.000 1.134 277 Y CA -0.244 57.830 58.100 -0.043 0.000 1.261 277 Y CB 0.340 38.774 38.460 -0.043 0.000 1.143 277 Y HN -0.005 nan 8.280 nan 0.000 0.523 278 R N 0.390 120.918 120.500 0.046 0.000 2.073 278 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 278 R C 1.920 178.312 176.300 0.153 0.000 1.134 278 R CA 1.543 57.705 56.100 0.104 0.000 0.952 278 R CB -0.109 30.216 30.300 0.041 0.000 0.850 278 R HN 0.209 nan 8.270 nan 0.000 0.433 279 E N -0.040 120.213 120.200 0.088 0.000 2.047 279 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 279 E C -0.701 175.947 176.600 0.079 0.000 0.987 279 E CA 1.157 57.603 56.400 0.077 0.000 0.799 279 E CB -1.017 28.708 29.700 0.041 0.000 0.752 279 E HN 0.178 nan 8.360 nan 0.000 0.449 280 P HA -0.136 nan 4.420 nan 0.000 0.219 280 P C 1.553 178.912 177.300 0.098 0.000 1.146 280 P CA 0.821 63.973 63.100 0.087 0.000 0.808 280 P CB -0.007 31.759 31.700 0.111 0.000 0.779 281 L N -0.760 120.538 121.223 0.125 0.000 2.131 281 L HA 0.029 4.368 4.340 -0.001 0.000 0.206 281 L C 2.381 179.314 176.870 0.103 0.000 1.087 281 L CA 1.647 56.562 54.840 0.124 0.000 0.767 281 L CB -0.737 41.427 42.059 0.175 0.000 0.917 281 L HN -0.270 nan 8.230 nan 0.000 0.441 282 R N -0.354 120.212 120.500 0.110 0.000 2.096 282 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 282 R C 2.062 178.392 176.300 0.049 0.000 1.127 282 R CA 2.028 58.175 56.100 0.078 0.000 0.968 282 R CB -0.284 30.064 30.300 0.081 0.000 0.861 282 R HN 0.586 nan 8.270 nan 0.000 0.440 283 N N -0.553 118.178 118.700 0.051 0.000 2.244 283 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 283 N C 1.602 177.131 175.510 0.031 0.000 1.016 283 N CA 0.731 53.802 53.050 0.036 0.000 0.866 283 N CB -0.006 38.503 38.487 0.036 0.000 0.980 283 N HN 0.226 nan 8.380 nan 0.000 0.430 284 A N 1.087 123.932 122.820 0.041 0.000 1.968 284 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 284 A C 2.084 179.681 177.584 0.022 0.000 1.169 284 A CA 0.776 52.832 52.037 0.032 0.000 0.638 284 A CB -0.437 18.589 19.000 0.043 0.000 0.812 284 A HN 0.152 nan 8.150 nan 0.000 0.446 285 L N -0.941 120.299 121.223 0.028 0.000 2.109 285 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 285 L C 2.528 179.404 176.870 0.010 0.000 1.086 285 L CA 1.376 56.227 54.840 0.019 0.000 0.760 285 L CB -0.361 41.710 42.059 0.019 0.000 0.910 285 L HN 0.335 nan 8.230 nan 0.000 0.437 286 K N -0.123 120.283 120.400 0.010 0.000 2.031 286 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 286 K C 1.683 178.284 176.600 0.001 0.000 1.049 286 K CA 1.253 57.543 56.287 0.004 0.000 0.939 286 K CB -0.102 32.401 32.500 0.005 0.000 0.717 286 K HN 0.167 nan 8.250 nan 0.000 0.438 287 D N 0.575 120.977 120.400 0.003 0.000 2.221 287 D HA -0.146 4.493 4.640 -0.001 0.000 0.204 287 D C 1.301 177.596 176.300 -0.009 0.000 0.982 287 D CA 1.091 55.090 54.000 -0.002 0.000 0.857 287 D CB 0.037 40.837 40.800 0.000 0.000 0.934 287 D HN 0.243 nan 8.370 nan 0.000 0.475 288 A N -0.784 122.031 122.820 -0.009 0.000 2.308 288 A HA 0.476 4.795 4.320 -0.001 0.000 0.217 288 A C 1.722 179.302 177.584 -0.007 0.000 1.216 288 A CA 0.797 52.825 52.037 -0.015 0.000 0.864 288 A CB 0.087 19.074 19.000 -0.020 0.000 0.902 288 A HN 0.184 nan 8.150 nan 0.000 0.499 289 G N -0.137 108.661 108.800 -0.003 0.000 2.155 289 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.257 289 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.257 289 G C 0.843 175.748 174.900 0.008 0.000 0.983 289 G CA 0.627 45.728 45.100 0.000 0.000 0.676 289 G HN 0.475 nan 8.290 nan 0.000 0.528 290 I N 0.151 120.728 120.570 0.012 0.000 2.394 290 I HA 0.089 4.258 4.170 -0.001 0.000 0.251 290 I C 1.620 177.741 176.117 0.005 0.000 1.136 290 I CA 1.814 63.129 61.300 0.024 0.000 1.425 290 I CB -0.214 37.804 38.000 0.030 0.000 1.079 290 I HN 0.539 nan 8.210 nan 0.000 0.425 291 I N 0.000 120.566 120.570 -0.007 0.000 2.984 291 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 291 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 291 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 291 I HN 0.000 nan 8.210 nan 0.000 0.494