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 1x0r_1_G DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 0.000 177.222 177.300 -0.129 0.000 1.155 2 P CA 0.000 63.034 63.100 -0.111 0.000 0.800 2 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 3 G N -0.888 107.817 108.800 -0.159 0.000 2.677 3 G HA2 0.563 4.524 3.960 0.002 0.000 0.291 3 G HA3 0.563 4.524 3.960 0.002 0.000 0.291 3 G C -1.594 173.233 174.900 -0.121 0.000 1.435 3 G CA -0.474 44.534 45.100 -0.153 0.000 0.826 3 G HN 0.470 nan 8.290 nan 0.000 0.491 4 S N -0.600 115.054 115.700 -0.077 0.000 2.508 4 S HA 0.753 5.224 4.470 0.002 0.000 0.284 4 S C 0.021 174.617 174.600 -0.007 0.000 1.192 4 S CA -0.698 57.477 58.200 -0.040 0.000 1.070 4 S CB 0.182 63.368 63.200 -0.023 0.000 1.004 4 S HN 0.839 nan 8.310 nan 0.000 0.493 5 I N 1.995 122.579 120.570 0.023 0.000 2.828 5 I HA 0.719 4.890 4.170 0.002 0.000 0.302 5 I C -2.606 173.584 176.117 0.121 0.000 1.101 5 I CA -2.664 58.703 61.300 0.112 0.000 1.031 5 I CB 1.900 39.980 38.000 0.132 0.000 1.231 5 I HN 0.386 nan 8.210 nan 0.000 0.427 6 P HA 0.406 nan 4.420 nan 0.000 0.282 6 P C -1.095 176.297 177.300 0.153 0.000 1.286 6 P CA -0.317 62.853 63.100 0.118 0.000 0.777 6 P CB 0.866 32.624 31.700 0.096 0.000 1.184 7 L N -0.696 120.593 121.223 0.111 0.000 2.371 7 L HA 0.461 4.802 4.340 0.002 0.000 0.262 7 L C 0.500 177.426 176.870 0.093 0.000 1.006 7 L CA -1.279 53.618 54.840 0.095 0.000 0.818 7 L CB 1.682 43.774 42.059 0.055 0.000 1.354 7 L HN 0.226 nan 8.230 nan 0.000 0.415 8 I N 1.839 122.457 120.570 0.080 0.000 2.775 8 I HA 0.003 4.174 4.170 0.002 0.000 0.290 8 I C 1.365 177.506 176.117 0.039 0.000 1.203 8 I CA 1.434 62.771 61.300 0.061 0.000 1.433 8 I CB 0.334 38.360 38.000 0.044 0.000 1.354 8 I HN 1.004 nan 8.210 nan 0.000 0.579 9 G N 4.361 113.177 108.800 0.026 0.000 2.241 9 G HA2 -0.233 3.728 3.960 0.002 0.000 0.244 9 G HA3 -0.233 3.728 3.960 0.002 0.000 0.244 9 G C 0.189 175.097 174.900 0.014 0.000 0.998 9 G CA -0.240 44.867 45.100 0.011 0.000 0.621 9 G HN 0.638 nan 8.290 nan 0.000 0.519 10 E N 0.415 120.631 120.200 0.027 0.000 2.349 10 E HA 0.487 4.838 4.350 0.002 0.000 0.262 10 E C 0.683 177.300 176.600 0.028 0.000 1.088 10 E CA -0.816 55.597 56.400 0.021 0.000 0.899 10 E CB 0.648 30.360 29.700 0.020 0.000 1.044 10 E HN 0.213 nan 8.360 nan 0.000 0.420 11 R N 1.791 122.306 120.500 0.024 0.000 2.489 11 R HA 0.029 4.370 4.340 0.002 0.000 0.287 11 R C -0.449 175.887 176.300 0.059 0.000 1.053 11 R CA -0.160 55.970 56.100 0.049 0.000 1.036 11 R CB 0.201 30.525 30.300 0.040 0.000 0.966 11 R HN 0.409 nan 8.270 nan 0.000 0.432 12 F N 7.159 127.110 119.950 0.001 0.000 2.623 12 F HA 0.037 4.565 4.527 0.002 0.000 0.383 12 F C -1.481 174.331 175.800 0.019 0.000 1.077 12 F CA -1.484 56.519 58.000 0.005 0.000 1.268 12 F CB 0.347 39.380 39.000 0.053 0.000 1.053 12 F HN 0.453 nan 8.300 nan 0.000 0.571 13 P HA -0.103 nan 4.420 nan 0.000 0.260 13 P C -0.401 176.817 177.300 -0.137 0.000 1.172 13 P CA 0.284 63.178 63.100 -0.344 0.000 0.760 13 P CB 0.457 31.907 31.700 -0.417 0.000 0.773 17 V N 2.488 122.386 119.914 -0.026 0.000 2.841 17 V HA 0.485 4.606 4.120 0.002 0.000 0.310 17 V C -0.672 175.399 176.094 -0.039 0.000 1.090 17 V CA -0.423 61.864 62.300 -0.021 0.000 0.930 17 V CB 2.472 34.288 31.823 -0.011 0.000 1.014 17 V HN 0.792 nan 8.190 nan 0.000 0.425 18 T N 3.964 118.501 114.554 -0.028 0.000 2.743 18 T HA 0.532 4.884 4.350 0.002 0.000 0.293 18 T C 0.142 174.826 174.700 -0.026 0.000 0.945 18 T CA -0.085 61.993 62.100 -0.037 0.000 1.030 18 T CB 0.844 69.686 68.868 -0.044 0.000 0.912 18 T HN 0.967 nan 8.240 nan 0.000 0.483 19 T N -0.903 113.633 114.554 -0.030 0.000 2.883 19 T HA 0.414 4.765 4.350 0.002 0.000 0.284 19 T C 0.568 175.283 174.700 0.026 0.000 1.041 19 T CA -0.859 61.240 62.100 -0.002 0.000 1.007 19 T CB 1.408 70.244 68.868 -0.054 0.000 1.220 19 T HN 0.409 nan 8.240 nan 0.000 0.552 20 D N -1.509 118.938 120.400 0.079 0.000 2.349 20 D HA -0.017 4.624 4.640 0.002 0.000 0.224 20 D C 1.026 177.459 176.300 0.222 0.000 1.029 20 D CA 0.570 54.638 54.000 0.113 0.000 0.879 20 D CB -0.589 40.301 40.800 0.150 0.000 0.906 20 D HN 0.826 nan 8.370 nan 0.000 0.528 21 H N -0.652 118.403 119.070 -0.026 0.000 2.586 21 H HA 0.432 4.989 4.556 0.002 0.000 0.273 21 H C 0.806 176.104 175.328 -0.049 0.000 0.997 21 H CA -0.093 55.937 56.048 -0.031 0.000 1.177 21 H CB 0.994 30.742 29.762 -0.024 0.000 1.471 21 H HN 0.283 nan 8.280 nan 0.000 0.538 22 G N 0.549 109.378 108.800 0.049 0.000 2.381 22 G HA2 -0.154 3.807 3.960 0.002 0.000 0.672 22 G HA3 -0.154 3.807 3.960 0.002 0.000 0.672 22 G C -1.120 173.751 174.900 -0.050 0.000 1.324 22 G CA -0.823 44.271 45.100 -0.009 0.000 0.975 22 G HN 0.040 nan 8.290 nan 0.000 0.593 23 V N 0.891 120.771 119.914 -0.057 0.000 2.572 23 V HA 0.520 4.642 4.120 0.002 0.000 0.291 23 V C 1.009 177.028 176.094 -0.124 0.000 1.039 23 V CA 0.917 63.175 62.300 -0.071 0.000 1.055 23 V CB 0.445 32.241 31.823 -0.045 0.000 0.969 23 V HN 1.066 nan 8.190 nan 0.000 0.482 24 I N 1.876 122.348 120.570 -0.163 0.000 2.865 24 I HA 0.663 4.834 4.170 0.002 0.000 0.302 24 I C -0.676 175.344 176.117 -0.162 0.000 1.140 24 I CA -1.079 60.059 61.300 -0.270 0.000 1.021 24 I CB 2.093 39.750 38.000 -0.573 0.000 1.233 24 I HN 0.438 nan 8.210 nan 0.000 0.427 25 K N 4.805 125.136 120.400 -0.116 0.000 2.185 25 K HA 0.594 4.915 4.320 0.002 0.000 0.269 25 K C -1.252 175.326 176.600 -0.037 0.000 0.987 25 K CA -0.641 55.621 56.287 -0.042 0.000 0.865 25 K CB 1.241 33.737 32.500 -0.007 0.000 1.090 25 K HN 0.711 nan 8.250 nan 0.000 0.450 26 L N 6.934 128.170 121.223 0.023 0.000 2.399 26 L HA 0.294 4.635 4.340 0.002 0.000 0.266 26 L C -1.511 175.483 176.870 0.207 0.000 1.114 26 L CA -1.157 53.732 54.840 0.083 0.000 0.804 26 L CB 1.000 43.156 42.059 0.162 0.000 1.146 26 L HN 0.818 nan 8.230 nan 0.000 0.451 27 P HA -0.325 nan 4.420 nan 0.000 0.249 27 P C 0.560 177.958 177.300 0.163 0.000 0.646 27 P CA 1.751 65.052 63.100 0.335 0.000 1.112 27 P CB -0.731 31.174 31.700 0.341 0.000 0.651 28 D N -1.327 119.131 120.400 0.097 0.000 2.133 28 D HA -0.199 4.442 4.640 0.002 0.000 0.192 28 D C 1.910 178.183 176.300 -0.045 0.000 1.001 28 D CA 2.140 56.161 54.000 0.034 0.000 0.844 28 D CB -1.268 39.548 40.800 0.026 0.000 0.944 28 D HN 0.576 nan 8.370 nan 0.000 0.447 29 H N -1.168 117.759 119.070 -0.239 0.000 2.390 29 H HA -0.186 4.371 4.556 0.002 0.000 0.298 29 H C 1.430 176.476 175.328 -0.471 0.000 1.106 29 H CA 1.722 57.519 56.048 -0.418 0.000 1.297 29 H CB -0.175 29.168 29.762 -0.699 0.000 1.375 29 H HN 0.334 nan 8.280 nan 0.000 0.509 30 Y N -2.109 118.125 120.300 -0.110 0.000 2.389 30 Y HA 0.015 4.567 4.550 0.002 0.000 0.292 30 Y C 2.633 178.535 175.900 0.004 0.000 1.117 30 Y CA 0.564 58.620 58.100 -0.074 0.000 1.195 30 Y CB -0.108 38.360 38.460 0.013 0.000 1.076 30 Y HN -0.007 nan 8.280 nan 0.000 0.548 31 V N -0.395 119.614 119.914 0.157 0.000 2.252 31 V HA -0.359 3.762 4.120 0.002 0.000 0.249 31 V C 2.248 178.364 176.094 0.036 0.000 1.056 31 V CA 2.439 64.801 62.300 0.103 0.000 1.022 31 V CB -0.860 31.018 31.823 0.092 0.000 0.641 31 V HN 0.369 nan 8.190 nan 0.000 0.445 32 S N -0.731 114.957 115.700 -0.019 0.000 2.420 32 S HA -0.264 4.208 4.470 0.002 0.000 0.237 32 S C 1.651 176.225 174.600 -0.044 0.000 1.023 32 S CA 1.527 59.700 58.200 -0.045 0.000 0.991 32 S CB -0.316 62.830 63.200 -0.091 0.000 0.792 32 S HN 0.757 nan 8.310 nan 0.000 0.488 33 Q N -0.320 119.451 119.800 -0.049 0.000 2.280 33 Q HA 0.332 4.674 4.340 0.002 0.000 0.201 33 Q C 1.192 177.224 176.000 0.053 0.000 0.890 33 Q CA 0.263 56.056 55.803 -0.016 0.000 0.947 33 Q CB 0.462 29.178 28.738 -0.036 0.000 1.081 33 Q HN 0.520 nan 8.270 nan 0.000 0.502 34 G N 1.723 110.568 108.800 0.074 0.000 2.168 34 G HA2 -0.299 3.662 3.960 0.002 0.000 0.257 34 G HA3 -0.299 3.662 3.960 0.002 0.000 0.257 34 G C -0.036 174.978 174.900 0.190 0.000 0.997 34 G CA 0.317 45.485 45.100 0.114 0.000 0.708 34 G HN 0.204 nan 8.290 nan 0.000 0.520 35 K N -1.142 119.392 120.400 0.223 0.000 2.118 35 K HA 0.521 4.842 4.320 0.002 0.000 0.254 35 K C -0.167 176.674 176.600 0.401 0.000 0.961 35 K CA -0.852 55.626 56.287 0.318 0.000 0.876 35 K CB 1.084 33.759 32.500 0.291 0.000 1.077 35 K HN 0.098 nan 8.250 nan 0.000 0.440 36 W N 1.906 123.262 121.300 0.093 0.000 2.298 36 W HA 0.377 5.039 4.660 0.002 0.000 0.358 36 W C -0.030 176.514 176.519 0.041 0.000 1.241 36 W CA -0.179 57.187 57.345 0.036 0.000 1.385 36 W CB 0.355 29.805 29.460 -0.017 0.000 1.225 36 W HN 0.444 nan 8.180 nan 0.000 0.654 37 F N -1.185 118.741 119.950 -0.040 0.000 2.619 37 F HA 0.732 5.260 4.527 0.002 0.000 0.308 37 F C -1.594 174.080 175.800 -0.211 0.000 1.097 37 F CA -1.623 56.181 58.000 -0.326 0.000 0.953 37 F CB 0.536 38.986 39.000 -0.915 0.000 1.287 37 F HN -0.060 nan 8.300 nan 0.000 0.446 38 V N 3.899 123.759 119.914 -0.091 0.000 2.370 38 V HA 0.419 4.540 4.120 0.002 0.000 0.283 38 V C -0.521 175.569 176.094 -0.007 0.000 1.023 38 V CA -0.661 61.580 62.300 -0.098 0.000 0.857 38 V CB 1.488 33.200 31.823 -0.186 0.000 0.985 38 V HN 0.861 nan 8.190 nan 0.000 0.443 39 L N 7.480 128.748 121.223 0.073 0.000 2.287 39 L HA 0.753 5.094 4.340 0.002 0.000 0.287 39 L C -0.876 176.101 176.870 0.178 0.000 1.022 39 L CA -0.355 54.527 54.840 0.071 0.000 0.814 39 L CB 0.833 42.933 42.059 0.069 0.000 1.217 39 L HN 0.689 nan 8.230 nan 0.000 0.420 40 F N 2.300 122.196 119.950 -0.091 0.000 2.603 40 F HA 0.857 5.385 4.527 0.002 0.000 0.317 40 F C -0.454 175.390 175.800 0.074 0.000 1.066 40 F CA -0.740 57.242 58.000 -0.029 0.000 0.941 40 F CB 1.461 40.333 39.000 -0.213 0.000 1.291 40 F HN 0.420 nan 8.300 nan 0.000 0.472 41 S N 0.299 116.127 115.700 0.213 0.000 2.648 41 S HA 0.745 5.216 4.470 0.002 0.000 0.305 41 S C -1.330 173.468 174.600 0.330 0.000 1.094 41 S CA -0.607 57.684 58.200 0.152 0.000 0.983 41 S CB 1.661 64.958 63.200 0.163 0.000 1.101 41 S HN 1.130 nan 8.310 nan 0.000 0.514 42 H N -1.312 117.887 119.070 0.215 0.000 2.928 42 H HA 0.523 5.080 4.556 0.002 0.000 0.371 42 H C -2.937 172.486 175.328 0.158 0.000 1.186 42 H CA -2.065 54.141 56.048 0.262 0.000 1.134 42 H CB 0.896 30.915 29.762 0.427 0.000 1.824 42 H HN 0.384 nan 8.280 nan 0.000 0.554 43 P HA 0.068 nan 4.420 nan 0.000 0.217 43 P C 0.102 177.321 177.300 -0.134 0.000 1.151 43 P CA 1.286 64.387 63.100 0.002 0.000 0.828 43 P CB 0.569 32.291 31.700 0.037 0.000 0.788 44 A N -0.445 122.283 122.820 -0.153 0.000 2.540 44 A HA 0.424 4.745 4.320 0.002 0.000 0.297 44 A C -1.185 176.201 177.584 -0.330 0.000 1.056 44 A CA -0.623 51.266 52.037 -0.247 0.000 0.700 44 A CB 0.761 19.492 19.000 -0.448 0.000 1.280 44 A HN -0.192 nan 8.150 nan 0.000 0.398 45 D N 0.313 120.393 120.400 -0.534 0.000 2.361 45 D HA 0.440 5.082 4.640 0.002 0.000 0.239 45 D C 0.403 176.032 176.300 -1.118 0.000 1.200 45 D CA 0.626 53.703 54.000 -1.538 0.000 0.915 45 D CB -0.154 40.002 40.800 -1.073 0.000 1.170 45 D HN 0.553 nan 8.370 nan 0.000 0.444 46 F N -1.666 117.279 119.950 -1.674 0.000 3.091 46 F HA -0.254 4.274 4.527 0.002 0.000 0.288 46 F C 0.394 175.929 175.800 -0.441 0.000 0.907 46 F CA 0.639 58.182 58.000 -0.762 0.000 1.028 46 F CB -1.922 36.776 39.000 -0.503 0.000 1.022 46 F HN 0.258 nan 8.300 nan 0.000 0.665 47 T N -2.848 111.557 114.554 -0.248 0.000 2.886 47 T HA 0.497 4.848 4.350 0.002 0.000 0.292 47 T C -1.299 173.422 174.700 0.035 0.000 1.012 47 T CA -1.562 60.484 62.100 -0.091 0.000 0.982 47 T CB 2.978 71.781 68.868 -0.109 0.000 1.018 47 T HN -0.176 nan 8.240 nan 0.000 0.451 48 P HA -0.095 nan 4.420 nan 0.000 0.216 48 P C 1.612 179.003 177.300 0.151 0.000 1.153 48 P CA 0.713 63.874 63.100 0.102 0.000 0.848 48 P CB -0.040 31.698 31.700 0.063 0.000 0.787 49 V N 0.521 120.518 119.914 0.139 0.000 2.343 49 V HA -0.236 3.885 4.120 0.002 0.000 0.247 49 V C 2.991 179.231 176.094 0.244 0.000 1.051 49 V CA 2.071 64.469 62.300 0.162 0.000 1.036 49 V CB -1.602 30.306 31.823 0.142 0.000 0.654 49 V HN 0.175 nan 8.190 nan 0.000 0.451 50 C N -0.182 119.297 119.300 0.298 0.000 2.413 50 C HA -0.171 4.290 4.460 0.002 0.000 0.276 50 C C 2.960 178.299 174.990 0.580 0.000 1.248 50 C CA 1.610 60.906 59.018 0.463 0.000 1.742 50 C CB -1.460 26.523 27.740 0.405 0.000 2.017 50 C HN 0.611 nan 8.230 nan 0.000 0.481 51 T N 1.303 116.165 114.554 0.514 0.000 2.746 51 T HA -0.179 4.172 4.350 0.002 0.000 0.267 51 T C 1.950 176.820 174.700 0.283 0.000 1.039 51 T CA 2.294 64.629 62.100 0.393 0.000 1.142 51 T CB -0.673 68.406 68.868 0.352 0.000 0.866 51 T HN 0.841 nan 8.240 nan 0.000 0.444 52 T N 1.027 115.729 114.554 0.246 0.000 2.788 52 T HA -0.092 4.259 4.350 0.002 0.000 0.268 52 T C 1.741 176.542 174.700 0.169 0.000 1.044 52 T CA 1.230 63.437 62.100 0.178 0.000 1.139 52 T CB -0.378 68.566 68.868 0.127 0.000 0.867 52 T HN 0.476 nan 8.240 nan 0.000 0.454 53 E N 0.266 120.606 120.200 0.233 0.000 2.072 53 E HA 0.008 4.359 4.350 0.002 0.000 0.191 53 E C 1.806 178.570 176.600 0.272 0.000 0.985 53 E CA 0.978 57.491 56.400 0.188 0.000 0.801 53 E CB -0.291 29.564 29.700 0.258 0.000 0.750 53 E HN 0.496 nan 8.360 nan 0.000 0.452 54 F N 0.399 120.485 119.950 0.227 0.000 2.171 54 F HA -0.171 4.357 4.527 0.002 0.000 0.300 54 F C 2.233 178.138 175.800 0.176 0.000 1.090 54 F CA 0.727 58.868 58.000 0.235 0.000 1.293 54 F CB -0.361 38.557 39.000 -0.136 0.000 1.013 54 F HN -0.118 nan 8.300 nan 0.000 0.486 55 V N -1.485 118.572 119.914 0.238 0.000 2.548 55 V HA -0.234 3.887 4.120 0.002 0.000 0.249 55 V C 2.464 178.630 176.094 0.120 0.000 1.055 55 V CA 1.875 64.261 62.300 0.144 0.000 1.065 55 V CB -0.604 31.285 31.823 0.110 0.000 0.681 55 V HN 0.399 nan 8.190 nan 0.000 0.462 56 S N -0.565 115.179 115.700 0.073 0.000 2.387 56 S HA -0.130 4.342 4.470 0.002 0.000 0.226 56 S C 1.898 176.462 174.600 -0.061 0.000 1.026 56 S CA 1.316 59.491 58.200 -0.042 0.000 0.972 56 S CB -0.406 62.698 63.200 -0.161 0.000 0.814 56 S HN 0.519 nan 8.310 nan 0.000 0.477 57 F N 1.903 121.801 119.950 -0.087 0.000 2.134 57 F HA -0.016 4.512 4.527 0.002 0.000 0.299 57 F C 2.667 178.556 175.800 0.148 0.000 1.097 57 F CA 0.982 58.912 58.000 -0.117 0.000 1.264 57 F CB -0.580 38.117 39.000 -0.506 0.000 1.001 57 F HN 0.306 nan 8.300 nan 0.000 0.479 58 A N 0.404 123.482 122.820 0.430 0.000 1.865 58 A HA -0.207 4.114 4.320 0.002 0.000 0.217 58 A C 2.216 179.956 177.584 0.259 0.000 1.191 58 A CA 1.576 53.819 52.037 0.345 0.000 0.623 58 A CB -0.715 18.395 19.000 0.184 0.000 0.826 58 A HN 0.288 nan 8.150 nan 0.000 0.444 59 R N -0.926 119.679 120.500 0.175 0.000 2.200 59 R HA -0.051 4.290 4.340 0.002 0.000 0.234 59 R C 1.338 177.720 176.300 0.136 0.000 1.127 59 R CA 1.273 57.449 56.100 0.126 0.000 0.989 59 R CB -0.166 30.174 30.300 0.067 0.000 0.869 59 R HN 0.438 nan 8.270 nan 0.000 0.459 60 R N -0.973 119.636 120.500 0.181 0.000 2.509 60 R HA 0.046 4.388 4.340 0.002 0.000 0.300 60 R C 0.892 177.366 176.300 0.290 0.000 0.985 60 R CA -0.228 55.945 56.100 0.122 0.000 1.092 60 R CB 0.218 30.527 30.300 0.015 0.000 1.237 60 R HN 0.143 nan 8.270 nan 0.000 0.546 61 Y N 1.831 122.269 120.300 0.231 0.000 2.145 61 Y HA -0.253 4.298 4.550 0.002 0.000 0.286 61 Y C 2.222 178.254 175.900 0.220 0.000 1.145 61 Y CA 1.916 60.184 58.100 0.280 0.000 1.148 61 Y CB 0.150 38.755 38.460 0.242 0.000 0.981 61 Y HN -0.027 nan 8.280 nan 0.000 0.507 62 E N 0.426 120.716 120.200 0.150 0.000 2.077 62 E HA -0.174 4.177 4.350 0.002 0.000 0.193 62 E C 1.741 178.318 176.600 -0.039 0.000 0.989 62 E CA 1.777 58.190 56.400 0.022 0.000 0.800 62 E CB -0.419 29.331 29.700 0.083 0.000 0.746 62 E HN 0.490 nan 8.360 nan 0.000 0.452 63 D N -0.772 119.601 120.400 -0.044 0.000 2.117 63 D HA -0.154 4.487 4.640 0.002 0.000 0.197 63 D C 1.738 177.886 176.300 -0.252 0.000 0.987 63 D CA 0.943 54.850 54.000 -0.154 0.000 0.829 63 D CB -0.369 40.267 40.800 -0.273 0.000 0.961 63 D HN 0.261 nan 8.370 nan 0.000 0.460 64 F N 0.995 120.843 119.950 -0.171 0.000 2.206 64 F HA -0.103 4.425 4.527 0.002 0.000 0.298 64 F C 2.585 178.253 175.800 -0.220 0.000 1.090 64 F CA 0.599 58.480 58.000 -0.199 0.000 1.323 64 F CB -0.149 38.731 39.000 -0.200 0.000 1.028 64 F HN -0.160 nan 8.300 nan 0.000 0.492 65 Q N 0.429 120.149 119.800 -0.134 0.000 2.061 65 Q HA -0.206 4.135 4.340 0.002 0.000 0.204 65 Q C 2.299 178.253 176.000 -0.075 0.000 0.984 65 Q CA 1.422 57.120 55.803 -0.176 0.000 0.846 65 Q CB -0.732 27.848 28.738 -0.264 0.000 0.902 65 Q HN 0.386 nan 8.270 nan 0.000 0.421 66 R N 0.141 120.602 120.500 -0.065 0.000 2.117 66 R HA -0.087 4.254 4.340 0.002 0.000 0.243 66 R C 2.140 178.410 176.300 -0.050 0.000 1.143 66 R CA 0.940 57.014 56.100 -0.042 0.000 0.968 66 R CB -0.213 30.067 30.300 -0.034 0.000 0.863 66 R HN 0.222 nan 8.270 nan 0.000 0.444 67 L N -0.756 120.424 121.223 -0.072 0.000 2.599 67 L HA 0.168 4.509 4.340 0.002 0.000 0.230 67 L C 0.938 177.745 176.870 -0.105 0.000 1.141 67 L CA 0.354 55.130 54.840 -0.107 0.000 0.877 67 L CB 0.267 42.231 42.059 -0.159 0.000 1.009 67 L HN 0.435 nan 8.230 nan 0.000 0.447 68 G N 0.751 109.526 108.800 -0.042 0.000 2.212 68 G HA2 -0.211 3.750 3.960 0.002 0.000 0.255 68 G HA3 -0.211 3.750 3.960 0.002 0.000 0.255 68 G C -0.231 174.703 174.900 0.057 0.000 1.062 68 G CA -0.006 45.102 45.100 0.014 0.000 0.815 68 G HN 0.111 nan 8.290 nan 0.000 0.497 69 V N 0.454 120.398 119.914 0.050 0.000 2.540 69 V HA 0.514 4.636 4.120 0.002 0.000 0.302 69 V C -0.152 175.970 176.094 0.046 0.000 1.035 69 V CA -1.141 61.226 62.300 0.113 0.000 0.873 69 V CB 1.930 33.858 31.823 0.175 0.000 0.992 69 V HN 0.292 nan 8.190 nan 0.000 0.428 70 D N 3.083 123.490 120.400 0.011 0.000 2.332 70 D HA 0.600 5.241 4.640 0.002 0.000 0.252 70 D C -0.665 175.497 176.300 -0.231 0.000 1.050 70 D CA -0.222 53.737 54.000 -0.067 0.000 0.970 70 D CB 2.281 43.049 40.800 -0.054 0.000 1.141 70 D HN 0.278 nan 8.370 nan 0.000 0.485 71 L N 1.803 122.889 121.223 -0.229 0.000 2.346 71 L HA 0.594 4.935 4.340 0.002 0.000 0.276 71 L C -0.285 176.405 176.870 -0.300 0.000 1.006 71 L CA -0.730 53.831 54.840 -0.466 0.000 0.817 71 L CB 2.178 43.678 42.059 -0.931 0.000 1.272 71 L HN 0.211 nan 8.230 nan 0.000 0.421 72 I N 1.312 121.709 120.570 -0.290 0.000 2.607 72 I HA 0.608 4.780 4.170 0.002 0.000 0.290 72 I C -0.125 175.730 176.117 -0.436 0.000 1.129 72 I CA -0.219 60.968 61.300 -0.190 0.000 1.042 72 I CB 2.064 39.967 38.000 -0.163 0.000 1.242 72 I HN 0.627 nan 8.210 nan 0.000 0.421 73 G N 6.837 115.393 108.800 -0.407 0.000 2.522 73 G HA2 0.639 4.601 3.960 0.002 0.000 0.304 73 G HA3 0.639 4.601 3.960 0.002 0.000 0.304 73 G C -1.490 173.213 174.900 -0.329 0.000 1.210 73 G CA -0.519 44.124 45.100 -0.761 0.000 0.960 73 G HN 0.485 nan 8.290 nan 0.000 0.497 74 L N 0.526 121.625 121.223 -0.206 0.000 2.588 74 L HA 0.628 4.969 4.340 0.002 0.000 0.263 74 L C -0.572 176.242 176.870 -0.093 0.000 0.935 74 L CA -0.426 54.370 54.840 -0.073 0.000 0.891 74 L CB 1.231 43.262 42.059 -0.046 0.000 1.318 74 L HN 0.969 nan 8.230 nan 0.000 0.409 75 S N 2.241 117.898 115.700 -0.073 0.000 2.671 75 S HA 0.521 4.993 4.470 0.002 0.000 0.277 75 S C 0.493 175.092 174.600 -0.002 0.000 1.165 75 S CA -0.043 58.039 58.200 -0.196 0.000 0.822 75 S CB 1.675 64.564 63.200 -0.517 0.000 1.150 75 S HN 0.981 nan 8.310 nan 0.000 0.479 76 V N -1.629 118.280 119.914 -0.007 0.000 3.646 76 V HA 0.259 4.380 4.120 0.002 0.000 0.277 76 V C 0.042 176.136 176.094 -0.000 0.000 1.274 76 V CA 0.072 62.377 62.300 0.009 0.000 1.164 76 V CB -1.440 30.378 31.823 -0.009 0.000 0.926 76 V HN 0.710 nan 8.190 nan 0.000 0.442 77 D N 2.181 122.586 120.400 0.007 0.000 2.360 77 D HA 0.248 4.890 4.640 0.002 0.000 0.242 77 D C 0.666 176.789 176.300 -0.295 0.000 1.184 77 D CA 0.751 54.701 54.000 -0.083 0.000 0.930 77 D CB 1.546 42.307 40.800 -0.066 0.000 1.161 77 D HN 0.582 nan 8.370 nan 0.000 0.447 78 S N -0.984 114.554 115.700 -0.270 0.000 2.645 78 S HA 0.104 4.576 4.470 0.002 0.000 0.266 78 S C 1.509 175.718 174.600 -0.652 0.000 1.258 78 S CA -0.586 57.414 58.200 -0.334 0.000 0.990 78 S CB 1.142 64.306 63.200 -0.059 0.000 0.967 78 S HN 0.360 nan 8.310 nan 0.000 0.556 79 V N -1.323 118.200 119.914 -0.653 0.000 2.626 79 V HA -0.049 4.073 4.120 0.002 0.000 0.252 79 V C 1.857 177.658 176.094 -0.489 0.000 1.067 79 V CA 1.356 63.306 62.300 -0.584 0.000 1.081 79 V CB -1.712 29.789 31.823 -0.536 0.000 0.686 79 V HN 0.811 nan 8.190 nan 0.000 0.468 80 F N 1.568 121.492 119.950 -0.044 0.000 2.146 80 F HA -0.086 4.442 4.527 0.002 0.000 0.298 80 F C 2.836 178.675 175.800 0.065 0.000 1.096 80 F CA 1.706 59.720 58.000 0.023 0.000 1.275 80 F CB -0.846 38.164 39.000 0.017 0.000 1.008 80 F HN 0.065 nan 8.300 nan 0.000 0.480 81 S N -0.927 114.861 115.700 0.148 0.000 2.383 81 S HA -0.209 4.262 4.470 0.002 0.000 0.229 81 S C 1.767 176.490 174.600 0.205 0.000 1.030 81 S CA 1.277 59.603 58.200 0.209 0.000 1.002 81 S CB -0.502 62.761 63.200 0.106 0.000 0.829 81 S HN 0.371 nan 8.310 nan 0.000 0.467 82 H N 1.194 120.313 119.070 0.081 0.000 2.321 82 H HA 0.052 4.609 4.556 0.002 0.000 0.300 82 H C 2.111 177.496 175.328 0.095 0.000 1.087 82 H CA 1.080 57.180 56.048 0.086 0.000 1.319 82 H CB -0.677 29.107 29.762 0.037 0.000 1.379 82 H HN 0.378 nan 8.280 nan 0.000 0.501 83 I N 0.463 121.160 120.570 0.212 0.000 2.315 83 I HA -0.197 3.975 4.170 0.002 0.000 0.248 83 I C 2.209 178.446 176.117 0.199 0.000 1.117 83 I CA 0.889 62.286 61.300 0.162 0.000 1.404 83 I CB -0.086 37.996 38.000 0.138 0.000 1.071 83 I HN 0.052 nan 8.210 nan 0.000 0.419 84 K N -0.024 120.547 120.400 0.285 0.000 2.097 84 K HA -0.218 4.103 4.320 0.002 0.000 0.205 84 K C 1.783 178.650 176.600 0.445 0.000 1.050 84 K CA 1.254 57.776 56.287 0.391 0.000 0.938 84 K CB -0.588 32.233 32.500 0.535 0.000 0.718 84 K HN 0.419 nan 8.250 nan 0.000 0.442 85 W N 2.836 124.083 121.300 -0.089 0.000 2.381 85 W HA -0.096 4.565 4.660 0.002 0.000 0.301 85 W C 1.671 178.105 176.519 -0.143 0.000 1.205 85 W CA 1.168 58.176 57.345 -0.560 0.000 1.285 85 W CB -0.073 28.780 29.460 -1.011 0.000 1.133 85 W HN -0.049 nan 8.180 nan 0.000 0.521 86 K N 0.132 120.487 120.400 -0.074 0.000 2.103 86 K HA -0.215 4.107 4.320 0.002 0.000 0.207 86 K C 1.822 178.388 176.600 -0.057 0.000 1.048 86 K CA 2.000 58.172 56.287 -0.191 0.000 0.930 86 K CB -0.366 32.053 32.500 -0.135 0.000 0.716 86 K HN 0.330 nan 8.250 nan 0.000 0.444 87 E N -0.419 119.827 120.200 0.076 0.000 2.106 87 E HA -0.197 4.155 4.350 0.002 0.000 0.192 87 E C 1.743 178.432 176.600 0.148 0.000 0.984 87 E CA 0.863 57.321 56.400 0.096 0.000 0.806 87 E CB -0.127 29.663 29.700 0.150 0.000 0.750 87 E HN 0.396 nan 8.360 nan 0.000 0.458 88 W N 1.449 122.835 121.300 0.143 0.000 2.358 88 W HA -0.152 4.509 4.660 0.002 0.000 0.303 88 W C 1.777 178.395 176.519 0.166 0.000 1.208 88 W CA 1.312 58.829 57.345 0.287 0.000 1.274 88 W CB -0.081 29.674 29.460 0.492 0.000 1.138 88 W HN -0.068 nan 8.180 nan 0.000 0.515 89 I N 0.405 121.135 120.570 0.265 0.000 2.226 89 I HA -0.304 3.868 4.170 0.002 0.000 0.245 89 I C 2.445 178.477 176.117 -0.142 0.000 1.100 89 I CA 1.985 63.314 61.300 0.049 0.000 1.374 89 I CB -0.716 37.195 38.000 -0.149 0.000 1.057 89 I HN 0.101 nan 8.210 nan 0.000 0.413 90 E N 1.159 121.278 120.200 -0.134 0.000 2.072 90 E HA -0.272 4.080 4.350 0.002 0.000 0.191 90 E C 2.392 178.867 176.600 -0.209 0.000 0.985 90 E CA 1.123 57.437 56.400 -0.143 0.000 0.801 90 E CB 0.016 29.651 29.700 -0.109 0.000 0.750 90 E HN 0.306 nan 8.360 nan 0.000 0.452 91 R N -0.651 119.683 120.500 -0.277 0.000 2.073 91 R HA -0.120 4.222 4.340 0.002 0.000 0.229 91 R C 1.967 177.851 176.300 -0.695 0.000 1.120 91 R CA 1.608 57.443 56.100 -0.443 0.000 0.967 91 R CB -0.120 29.900 30.300 -0.467 0.000 0.862 91 R HN 0.335 nan 8.270 nan 0.000 0.436 92 H N -0.814 117.885 119.070 -0.618 0.000 2.562 92 H HA 0.109 4.666 4.556 0.002 0.000 0.267 92 H C 1.483 176.573 175.328 -0.396 0.000 0.959 92 H CA 0.656 56.323 56.048 -0.636 0.000 1.204 92 H CB 0.802 29.801 29.762 -1.272 0.000 1.430 92 H HN 0.225 nan 8.280 nan 0.000 0.545 93 I N -1.218 119.205 120.570 -0.246 0.000 4.032 93 I HA 0.168 4.340 4.170 0.002 0.000 0.313 93 I C 1.533 177.600 176.117 -0.084 0.000 1.272 93 I CA 0.974 62.228 61.300 -0.077 0.000 1.307 93 I CB -0.068 37.940 38.000 0.013 0.000 1.155 93 I HN 0.276 nan 8.210 nan 0.000 0.431 94 G N 1.858 110.582 108.800 -0.126 0.000 2.131 94 G HA2 -0.173 3.788 3.960 0.002 0.000 0.223 94 G HA3 -0.173 3.788 3.960 0.002 0.000 0.223 94 G C 0.029 174.889 174.900 -0.066 0.000 0.990 94 G CA 0.103 45.144 45.100 -0.098 0.000 0.671 94 G HN 0.156 nan 8.290 nan 0.000 0.521 95 V N 1.099 120.973 119.914 -0.065 0.000 2.540 95 V HA 0.660 4.781 4.120 0.002 0.000 0.302 95 V C 0.453 176.503 176.094 -0.074 0.000 1.035 95 V CA -1.206 61.068 62.300 -0.045 0.000 0.873 95 V CB 1.870 33.684 31.823 -0.014 0.000 0.992 95 V HN 0.317 nan 8.190 nan 0.000 0.428 96 R N 4.296 124.754 120.500 -0.072 0.000 2.265 96 R HA 0.434 4.776 4.340 0.002 0.000 0.319 96 R C -0.928 175.287 176.300 -0.141 0.000 1.006 96 R CA -0.654 55.385 56.100 -0.102 0.000 0.880 96 R CB 1.128 31.381 30.300 -0.079 0.000 1.077 96 R HN 0.483 nan 8.270 nan 0.000 0.454 97 I N 7.800 128.239 120.570 -0.218 0.000 2.352 97 I HA 0.173 4.344 4.170 0.002 0.000 0.290 97 I C -1.297 174.578 176.117 -0.404 0.000 1.036 97 I CA -2.457 58.625 61.300 -0.364 0.000 1.336 97 I CB 1.127 38.832 38.000 -0.492 0.000 1.407 97 I HN 0.398 nan 8.210 nan 0.000 0.497 98 P HA 0.130 nan 4.420 nan 0.000 0.268 98 P C -0.368 176.793 177.300 -0.231 0.000 1.329 98 P CA 0.216 63.103 63.100 -0.355 0.000 0.899 98 P CB 0.114 31.487 31.700 -0.546 0.000 1.378 99 F N -0.399 119.433 119.950 -0.196 0.000 2.594 99 F HA 0.868 5.396 4.527 0.002 0.000 0.335 99 F C -2.814 172.767 175.800 -0.365 0.000 1.058 99 F CA -3.596 54.299 58.000 -0.175 0.000 0.981 99 F CB -0.256 38.691 39.000 -0.088 0.000 1.289 99 F HN -0.367 nan 8.300 nan 0.000 0.490 100 P HA 0.401 nan 4.420 nan 0.000 0.276 100 P C -0.935 176.274 177.300 -0.150 0.000 1.244 100 P CA -0.076 62.671 63.100 -0.589 0.000 0.801 100 P CB 1.930 33.300 31.700 -0.550 0.000 1.006 101 I N 1.825 122.302 120.570 -0.156 0.000 2.498 101 I HA 0.376 4.547 4.170 0.002 0.000 0.290 101 I C 0.511 176.588 176.117 -0.067 0.000 1.032 101 I CA -1.140 60.067 61.300 -0.155 0.000 1.073 101 I CB 1.842 39.588 38.000 -0.423 0.000 1.251 101 I HN 0.147 nan 8.210 nan 0.000 0.426 102 I N 4.825 125.376 120.570 -0.033 0.000 2.529 102 I HA 0.333 4.504 4.170 0.002 0.000 0.284 102 I C 0.611 176.855 176.117 0.211 0.000 1.082 102 I CA -0.060 61.267 61.300 0.046 0.000 1.406 102 I CB 1.174 39.179 38.000 0.007 0.000 1.405 102 I HN 0.632 nan 8.210 nan 0.000 0.548 103 A N 4.385 127.313 122.820 0.181 0.000 2.260 103 A HA 0.388 4.710 4.320 0.002 0.000 0.314 103 A C -0.329 177.274 177.584 0.032 0.000 1.257 103 A CA -0.312 51.800 52.037 0.124 0.000 0.871 103 A CB 0.448 19.364 19.000 -0.140 0.000 1.166 103 A HN 0.709 nan 8.150 nan 0.000 0.522 104 D N 3.057 123.476 120.400 0.032 0.000 2.963 104 D HA 0.330 4.972 4.640 0.002 0.000 0.361 104 D C -2.735 173.563 176.300 -0.005 0.000 1.317 104 D CA -1.745 52.263 54.000 0.013 0.000 0.832 104 D CB 0.433 41.249 40.800 0.027 0.000 1.135 104 D HN 0.218 nan 8.370 nan 0.000 0.476 105 P HA 0.126 nan 4.420 nan 0.000 0.267 105 P C 0.290 177.580 177.300 -0.017 0.000 1.200 105 P CA 0.276 63.364 63.100 -0.021 0.000 0.772 105 P CB 0.931 32.618 31.700 -0.021 0.000 0.855 106 Q N 2.020 121.807 119.800 -0.022 0.000 4.021 106 Q HA -0.152 4.190 4.340 0.002 0.000 0.206 106 Q C 1.164 177.155 176.000 -0.015 0.000 1.046 106 Q CA 2.415 58.207 55.803 -0.018 0.000 0.990 106 Q CB -2.306 26.425 28.738 -0.010 0.000 0.802 106 Q HN 0.814 nan 8.270 nan 0.000 1.064 107 G N -1.231 107.563 108.800 -0.010 0.000 2.143 107 G HA2 -0.351 3.610 3.960 0.002 0.000 0.248 107 G HA3 -0.351 3.610 3.960 0.002 0.000 0.248 107 G C 0.657 175.562 174.900 0.009 0.000 0.991 107 G CA 1.329 46.429 45.100 0.000 0.000 0.689 107 G HN 0.444 nan 8.290 nan 0.000 0.522 108 T N -0.074 114.483 114.554 0.005 0.000 2.737 108 T HA -0.072 4.279 4.350 0.002 0.000 0.265 108 T C 2.571 177.277 174.700 0.010 0.000 1.038 108 T CA 1.705 63.808 62.100 0.005 0.000 1.144 108 T CB -0.121 68.747 68.868 0.001 0.000 0.866 108 T HN 0.286 nan 8.240 nan 0.000 0.434 109 V N 1.622 121.546 119.914 0.017 0.000 2.358 109 V HA -0.126 3.995 4.120 0.002 0.000 0.246 109 V C 2.868 178.987 176.094 0.042 0.000 1.047 109 V CA 1.610 63.924 62.300 0.023 0.000 1.035 109 V CB -1.151 30.694 31.823 0.036 0.000 0.658 109 V HN 0.519 nan 8.190 nan 0.000 0.452 110 A N -0.094 122.761 122.820 0.059 0.000 1.902 110 A HA -0.246 4.075 4.320 0.002 0.000 0.217 110 A C 2.346 179.990 177.584 0.099 0.000 1.181 110 A CA 1.963 54.060 52.037 0.100 0.000 0.623 110 A CB -0.505 18.548 19.000 0.089 0.000 0.818 110 A HN 0.480 nan 8.150 nan 0.000 0.443 111 R N -0.969 119.564 120.500 0.056 0.000 2.091 111 R HA -0.041 4.301 4.340 0.002 0.000 0.238 111 R C 2.391 178.714 176.300 0.039 0.000 1.136 111 R CA 1.402 57.526 56.100 0.040 0.000 0.959 111 R CB -0.231 30.078 30.300 0.015 0.000 0.856 111 R HN 0.350 nan 8.270 nan 0.000 0.437 112 R N 0.308 120.821 120.500 0.021 0.000 2.237 112 R HA -0.021 4.320 4.340 0.002 0.000 0.219 112 R C 1.257 177.561 176.300 0.006 0.000 1.080 112 R CA 0.887 56.982 56.100 -0.008 0.000 0.995 112 R CB 0.112 30.379 30.300 -0.056 0.000 0.875 112 R HN 0.285 nan 8.270 nan 0.000 0.462 113 L N -0.924 120.352 121.223 0.088 0.000 2.728 113 L HA 0.266 4.608 4.340 0.002 0.000 0.238 113 L C 0.842 177.972 176.870 0.433 0.000 1.143 113 L CA 0.108 55.096 54.840 0.246 0.000 0.937 113 L CB 0.629 42.798 42.059 0.184 0.000 1.225 113 L HN 0.201 nan 8.230 nan 0.000 0.507 114 G N 1.142 110.089 108.800 0.245 0.000 2.221 114 G HA2 -0.285 3.676 3.960 0.002 0.000 0.265 114 G HA3 -0.285 3.676 3.960 0.002 0.000 0.265 114 G C 0.537 175.639 174.900 0.336 0.000 1.041 114 G CA 0.284 45.504 45.100 0.199 0.000 0.807 114 G HN 0.377 nan 8.290 nan 0.000 0.502 115 L N -0.935 120.502 121.223 0.356 0.000 2.592 115 L HA 0.356 4.698 4.340 0.002 0.000 0.227 115 L C 1.252 178.326 176.870 0.340 0.000 1.127 115 L CA 0.077 55.160 54.840 0.405 0.000 0.884 115 L CB 0.189 42.463 42.059 0.358 0.000 1.065 115 L HN 0.238 nan 8.230 nan 0.000 0.457 116 L N 0.247 121.633 121.223 0.271 0.000 2.264 116 L HA 0.319 4.661 4.340 0.002 0.000 0.287 116 L C 0.243 177.246 176.870 0.220 0.000 1.039 116 L CA -0.167 54.793 54.840 0.200 0.000 0.829 116 L CB 0.522 42.636 42.059 0.091 0.000 1.211 116 L HN 0.185 nan 8.230 nan 0.000 0.427 117 H N 1.298 120.385 119.070 0.028 0.000 3.164 117 H HA 0.374 4.932 4.556 0.002 0.000 0.252 117 H C 0.541 175.873 175.328 0.006 0.000 1.619 117 H CA -0.480 55.568 56.048 0.000 0.000 1.642 117 H CB 1.637 31.399 29.762 0.000 0.000 1.612 117 H HN 0.601 nan 8.280 nan 0.000 0.951 118 A N -0.009 122.887 122.820 0.125 0.000 2.195 118 A HA -0.041 4.280 4.320 0.002 0.000 0.210 118 A C 1.808 179.435 177.584 0.071 0.000 1.165 118 A CA 0.563 52.636 52.037 0.061 0.000 0.806 118 A CB -0.226 18.791 19.000 0.028 0.000 0.847 118 A HN 0.766 nan 8.150 nan 0.000 0.482 119 E N -0.215 120.045 120.200 0.100 0.000 2.347 119 E HA -0.003 4.348 4.350 0.002 0.000 0.196 119 E C 0.105 176.753 176.600 0.081 0.000 1.008 119 E CA 0.790 57.239 56.400 0.081 0.000 0.852 119 E CB 0.064 29.816 29.700 0.087 0.000 0.783 119 E HN 0.407 nan 8.360 nan 0.000 0.505 120 S N -1.894 113.859 115.700 0.089 0.000 2.562 120 S HA 0.497 4.969 4.470 0.002 0.000 0.274 120 S C -0.194 174.438 174.600 0.053 0.000 1.160 120 S CA -0.164 58.085 58.200 0.081 0.000 0.933 120 S CB 1.470 64.748 63.200 0.129 0.000 1.100 120 S HN 0.110 nan 8.310 nan 0.000 0.468 121 A N 2.825 125.657 122.820 0.019 0.000 2.169 121 A HA 0.193 4.514 4.320 0.002 0.000 0.212 121 A C 1.710 179.264 177.584 -0.050 0.000 1.153 121 A CA 1.444 53.478 52.037 -0.006 0.000 0.756 121 A CB -0.588 18.405 19.000 -0.012 0.000 0.813 121 A HN 1.192 nan 8.150 nan 0.000 0.471 122 T N -4.354 110.138 114.554 -0.104 0.000 2.969 122 T HA 0.242 4.593 4.350 0.002 0.000 0.250 122 T C 0.572 175.014 174.700 -0.429 0.000 1.021 122 T CA -0.016 61.918 62.100 -0.277 0.000 1.003 122 T CB -0.065 68.547 68.868 -0.426 0.000 1.040 122 T HN 0.397 nan 8.240 nan 0.000 0.492 123 H N 0.760 119.841 119.070 0.018 0.000 2.621 123 H HA 0.535 5.092 4.556 0.002 0.000 0.360 123 H C -0.434 174.915 175.328 0.035 0.000 1.163 123 H CA -0.573 55.480 56.048 0.009 0.000 1.194 123 H CB 1.836 31.598 29.762 -0.001 0.000 1.649 123 H HN 0.039 nan 8.280 nan 0.000 0.532 124 T N 1.737 116.381 114.554 0.149 0.000 2.899 124 T HA 0.210 4.561 4.350 0.002 0.000 0.295 124 T C 1.017 175.801 174.700 0.139 0.000 1.033 124 T CA -0.569 61.612 62.100 0.135 0.000 1.084 124 T CB 0.542 69.471 68.868 0.101 0.000 0.979 124 T HN 0.416 nan 8.240 nan 0.000 0.532 125 V N 2.687 122.674 119.914 0.121 0.000 3.697 125 V HA 0.429 4.550 4.120 0.002 0.000 0.285 125 V C 0.513 176.701 176.094 0.156 0.000 1.041 125 V CA -0.602 61.749 62.300 0.087 0.000 1.045 125 V CB 0.115 31.873 31.823 -0.108 0.000 1.227 125 V HN 0.763 nan 8.190 nan 0.000 0.448 126 R N 1.153 121.761 120.500 0.179 0.000 3.235 126 R HA 0.443 4.784 4.340 0.002 0.000 0.232 126 R C 0.463 176.874 176.300 0.185 0.000 1.475 126 R CA 0.255 56.488 56.100 0.222 0.000 1.405 126 R CB 0.154 30.589 30.300 0.226 0.000 1.266 126 R HN 0.998 nan 8.270 nan 0.000 0.650 127 G N 0.356 109.258 108.800 0.170 0.000 2.537 127 G HA2 0.424 4.386 3.960 0.002 0.000 0.273 127 G HA3 0.424 4.386 3.960 0.002 0.000 0.273 127 G C -0.673 174.250 174.900 0.038 0.000 1.189 127 G CA -0.262 44.832 45.100 -0.009 0.000 0.881 127 G HN 0.213 nan 8.290 nan 0.000 0.535 128 V N 0.536 120.339 119.914 -0.185 0.000 2.655 128 V HA 0.424 4.545 4.120 0.002 0.000 0.301 128 V C -1.391 174.638 176.094 -0.109 0.000 1.082 128 V CA -0.569 61.736 62.300 0.008 0.000 0.899 128 V CB 1.503 33.327 31.823 0.001 0.000 1.014 128 V HN 0.594 nan 8.190 nan 0.000 0.429 129 F N 4.671 124.613 119.950 -0.014 0.000 2.493 129 F HA 0.651 5.180 4.527 0.002 0.000 0.329 129 F C 0.104 175.846 175.800 -0.098 0.000 1.126 129 F CA -0.653 57.334 58.000 -0.022 0.000 0.937 129 F CB 1.731 40.788 39.000 0.095 0.000 1.146 129 F HN 0.222 nan 8.300 nan 0.000 0.442 130 I N 4.155 124.780 120.570 0.093 0.000 2.359 130 I HA 0.528 4.700 4.170 0.002 0.000 0.294 130 I C -0.893 175.142 176.117 -0.137 0.000 0.987 130 I CA -0.896 60.404 61.300 -0.000 0.000 1.225 130 I CB 1.586 39.650 38.000 0.107 0.000 1.366 130 I HN 0.209 nan 8.210 nan 0.000 0.466 131 V N 5.016 124.676 119.914 -0.423 0.000 2.588 131 V HA 0.243 4.364 4.120 0.002 0.000 0.304 131 V C -0.444 175.203 176.094 -0.746 0.000 1.042 131 V CA -0.791 61.109 62.300 -0.666 0.000 0.877 131 V CB 1.971 32.992 31.823 -1.337 0.000 0.996 131 V HN 0.814 nan 8.190 nan 0.000 0.425 132 D N 4.190 124.042 120.400 -0.913 0.000 2.478 132 D HA 0.410 5.051 4.640 0.002 0.000 0.269 132 D C 1.155 176.895 176.300 -0.933 0.000 1.232 132 D CA -0.030 52.954 54.000 -1.694 0.000 1.059 132 D CB 1.199 40.943 40.800 -1.760 0.000 1.104 132 D HN 0.505 nan 8.370 nan 0.000 0.566 133 A N -0.760 121.546 122.820 -0.857 0.000 2.209 133 A HA -0.062 4.260 4.320 0.002 0.000 0.212 133 A C 1.895 179.406 177.584 -0.122 0.000 1.158 133 A CA 0.594 52.500 52.037 -0.218 0.000 0.742 133 A CB -0.596 18.418 19.000 0.025 0.000 0.790 133 A HN 0.494 nan 8.150 nan 0.000 0.472 134 R N -1.329 119.056 120.500 -0.190 0.000 2.317 134 R HA 0.213 4.554 4.340 0.002 0.000 0.208 134 R C 1.185 177.451 176.300 -0.057 0.000 0.914 134 R CA 0.518 56.565 56.100 -0.089 0.000 1.060 134 R CB 0.040 30.285 30.300 -0.091 0.000 1.015 134 R HN 0.607 nan 8.270 nan 0.000 0.498 135 G N 0.755 109.506 108.800 -0.081 0.000 2.136 135 G HA2 -0.236 3.725 3.960 0.002 0.000 0.242 135 G HA3 -0.236 3.725 3.960 0.002 0.000 0.242 135 G C -0.007 174.887 174.900 -0.011 0.000 0.989 135 G CA -0.036 45.079 45.100 0.025 0.000 0.682 135 G HN 0.138 nan 8.290 nan 0.000 0.522 136 V N 1.698 121.533 119.914 -0.133 0.000 2.439 136 V HA 0.460 4.581 4.120 0.002 0.000 0.282 136 V C 1.218 177.241 176.094 -0.118 0.000 1.039 136 V CA -0.835 61.410 62.300 -0.091 0.000 0.913 136 V CB 1.618 33.375 31.823 -0.110 0.000 0.983 136 V HN 0.319 nan 8.190 nan 0.000 0.460 137 I N 6.136 126.707 120.570 0.002 0.000 2.662 137 I HA 0.106 4.278 4.170 0.002 0.000 0.285 137 I C 1.217 177.336 176.117 0.003 0.000 1.161 137 I CA 0.136 61.468 61.300 0.053 0.000 1.415 137 I CB 0.387 38.495 38.000 0.180 0.000 1.385 137 I HN 0.625 nan 8.210 nan 0.000 0.552 138 R N 3.388 123.878 120.500 -0.015 0.000 2.316 138 R HA 0.324 4.665 4.340 0.002 0.000 0.201 138 R C 0.140 176.465 176.300 0.042 0.000 0.888 138 R CA 0.347 56.448 56.100 0.001 0.000 1.041 138 R CB 0.578 30.876 30.300 -0.003 0.000 1.115 138 R HN 0.588 nan 8.270 nan 0.000 0.559 142 Y N 1.517 121.866 120.300 0.082 0.000 2.526 142 Y HA 0.533 5.084 4.550 0.002 0.000 0.328 142 Y C -0.550 175.408 175.900 0.097 0.000 0.995 142 Y CA -0.516 57.610 58.100 0.043 0.000 1.304 142 Y CB 1.141 39.570 38.460 -0.052 0.000 1.096 142 Y HN 0.288 nan 8.280 nan 0.000 0.499 143 Y N 4.712 125.044 120.300 0.052 0.000 2.354 143 Y HA 0.414 4.965 4.550 0.002 0.000 0.322 143 Y C -1.900 174.027 175.900 0.045 0.000 1.253 143 Y CA -2.430 55.701 58.100 0.051 0.000 1.272 143 Y CB 0.726 39.218 38.460 0.052 0.000 1.255 143 Y HN 0.323 nan 8.280 nan 0.000 0.500 147 L N 1.952 123.256 121.223 0.136 0.000 2.404 147 L HA 0.695 5.037 4.340 0.002 0.000 0.272 147 L C 0.014 177.005 176.870 0.202 0.000 0.980 147 L CA -0.419 54.521 54.840 0.166 0.000 0.836 147 L CB 1.555 43.731 42.059 0.195 0.000 1.238 147 L HN 0.213 nan 8.230 nan 0.000 0.408 148 G N 3.954 112.835 108.800 0.135 0.000 2.527 148 G HA2 0.339 4.300 3.960 0.002 0.000 0.248 148 G HA3 0.339 4.300 3.960 0.002 0.000 0.248 148 G C -0.095 174.792 174.900 -0.021 0.000 1.231 148 G CA -0.424 44.717 45.100 0.069 0.000 0.838 148 G HN 0.678 nan 8.290 nan 0.000 0.570 149 R N -0.342 120.010 120.500 -0.246 0.000 2.649 149 R HA 0.317 4.658 4.340 0.002 0.000 0.270 149 R C -0.080 176.033 176.300 -0.310 0.000 1.105 149 R CA -0.598 55.155 56.100 -0.578 0.000 1.193 149 R CB 0.798 30.671 30.300 -0.712 0.000 1.120 149 R HN 0.321 nan 8.270 nan 0.000 0.561 150 L N 2.819 123.883 121.223 -0.266 0.000 2.277 150 L HA 0.160 4.501 4.340 0.002 0.000 0.284 150 L C 0.611 177.314 176.870 -0.278 0.000 1.028 150 L CA -0.247 54.488 54.840 -0.174 0.000 0.835 150 L CB 1.551 43.581 42.059 -0.049 0.000 1.215 150 L HN 0.581 nan 8.230 nan 0.000 0.425 151 V N 3.612 123.289 119.914 -0.395 0.000 2.548 151 V HA -0.163 3.959 4.120 0.002 0.000 0.249 151 V C 1.781 177.663 176.094 -0.354 0.000 1.055 151 V CA 1.310 63.290 62.300 -0.533 0.000 1.065 151 V CB -0.385 30.947 31.823 -0.818 0.000 0.681 151 V HN 0.732 nan 8.190 nan 0.000 0.462 152 D N 0.257 120.488 120.400 -0.281 0.000 2.221 152 D HA -0.208 4.433 4.640 0.002 0.000 0.204 152 D C 2.143 178.320 176.300 -0.205 0.000 0.982 152 D CA 1.491 55.331 54.000 -0.267 0.000 0.857 152 D CB 0.017 40.734 40.800 -0.138 0.000 0.934 152 D HN 0.548 nan 8.370 nan 0.000 0.475 153 E N 0.833 120.958 120.200 -0.125 0.000 2.208 153 E HA -0.063 4.289 4.350 0.002 0.000 0.193 153 E C 2.022 178.585 176.600 -0.063 0.000 0.988 153 E CA 0.440 56.809 56.400 -0.053 0.000 0.828 153 E CB -0.303 29.394 29.700 -0.004 0.000 0.763 153 E HN 0.293 nan 8.360 nan 0.000 0.478 154 I N -0.044 120.463 120.570 -0.105 0.000 2.353 154 I HA -0.185 3.986 4.170 0.002 0.000 0.248 154 I C 2.073 178.151 176.117 -0.065 0.000 1.119 154 I CA 0.615 61.899 61.300 -0.027 0.000 1.417 154 I CB -0.074 37.943 38.000 0.029 0.000 1.078 154 I HN 0.159 nan 8.210 nan 0.000 0.421 155 L N 0.180 121.203 121.223 -0.333 0.000 2.093 155 L HA -0.162 4.179 4.340 0.002 0.000 0.208 155 L C 2.733 179.374 176.870 -0.382 0.000 1.085 155 L CA 1.070 55.493 54.840 -0.695 0.000 0.755 155 L CB -0.474 40.684 42.059 -1.501 0.000 0.904 155 L HN 0.190 nan 8.230 nan 0.000 0.435 156 R N 0.633 121.036 120.500 -0.161 0.000 2.096 156 R HA -0.167 4.174 4.340 0.002 0.000 0.235 156 R C 2.269 178.624 176.300 0.092 0.000 1.127 156 R CA 1.455 57.640 56.100 0.142 0.000 0.968 156 R CB -0.234 30.171 30.300 0.174 0.000 0.861 156 R HN 0.291 nan 8.270 nan 0.000 0.440 157 I N 0.188 120.778 120.570 0.034 0.000 2.142 157 I HA -0.278 3.893 4.170 0.002 0.000 0.240 157 I C 2.297 178.422 176.117 0.015 0.000 1.078 157 I CA 1.135 62.461 61.300 0.043 0.000 1.343 157 I CB -0.161 37.871 38.000 0.053 0.000 1.046 157 I HN 0.010 nan 8.210 nan 0.000 0.405 158 V N 0.704 120.606 119.914 -0.019 0.000 2.295 158 V HA -0.305 3.817 4.120 0.002 0.000 0.246 158 V C 2.536 178.490 176.094 -0.233 0.000 1.049 158 V CA 1.739 63.968 62.300 -0.118 0.000 1.024 158 V CB -0.735 31.022 31.823 -0.111 0.000 0.648 158 V HN 0.380 nan 8.190 nan 0.000 0.447 159 K N 0.158 120.490 120.400 -0.113 0.000 2.032 159 K HA -0.189 4.132 4.320 0.002 0.000 0.209 159 K C 2.241 178.783 176.600 -0.097 0.000 1.048 159 K CA 1.754 58.004 56.287 -0.061 0.000 0.927 159 K CB -0.380 32.231 32.500 0.185 0.000 0.712 159 K HN 0.443 nan 8.250 nan 0.000 0.441 160 A N 1.234 124.020 122.820 -0.056 0.000 1.902 160 A HA -0.144 4.177 4.320 0.002 0.000 0.217 160 A C 2.047 179.518 177.584 -0.188 0.000 1.181 160 A CA 0.994 52.910 52.037 -0.202 0.000 0.623 160 A CB -0.423 18.510 19.000 -0.112 0.000 0.818 160 A HN 0.230 nan 8.150 nan 0.000 0.443 161 L N -0.169 120.998 121.223 -0.093 0.000 2.083 161 L HA -0.125 4.216 4.340 0.002 0.000 0.209 161 L C 2.277 179.145 176.870 -0.003 0.000 1.083 161 L CA 1.983 56.830 54.840 0.012 0.000 0.752 161 L CB -0.976 41.189 42.059 0.177 0.000 0.899 161 L HN 0.400 nan 8.230 nan 0.000 0.433 162 K N -1.100 119.175 120.400 -0.208 0.000 2.062 162 K HA -0.084 4.238 4.320 0.002 0.000 0.205 162 K C 2.114 178.647 176.600 -0.113 0.000 1.051 162 K CA 0.748 56.906 56.287 -0.214 0.000 0.941 162 K CB -0.110 32.115 32.500 -0.458 0.000 0.719 162 K HN 0.208 nan 8.250 nan 0.000 0.440 163 L N 0.098 121.227 121.223 -0.156 0.000 2.046 163 L HA -0.143 4.199 4.340 0.002 0.000 0.208 163 L C 2.445 179.230 176.870 -0.142 0.000 1.077 163 L CA 1.508 56.256 54.840 -0.153 0.000 0.747 163 L CB -0.695 41.214 42.059 -0.251 0.000 0.896 163 L HN 0.391 nan 8.230 nan 0.000 0.432 164 G N -0.831 107.873 108.800 -0.160 0.000 2.403 164 G HA2 -0.229 3.733 3.960 0.002 0.000 0.216 164 G HA3 -0.229 3.733 3.960 0.002 0.000 0.216 164 G C 1.103 175.975 174.900 -0.047 0.000 1.154 164 G CA 0.569 45.591 45.100 -0.130 0.000 0.784 164 G HN 0.287 nan 8.290 nan 0.000 0.538 165 D N 0.830 121.235 120.400 0.009 0.000 2.123 165 D HA -0.133 4.508 4.640 0.002 0.000 0.196 165 D C 2.952 179.274 176.300 0.037 0.000 0.992 165 D CA 1.699 55.733 54.000 0.058 0.000 0.833 165 D CB -0.267 40.624 40.800 0.152 0.000 0.954 165 D HN 0.469 nan 8.370 nan 0.000 0.455 166 S N -0.473 115.240 115.700 0.021 0.000 2.425 166 S HA -0.036 4.435 4.470 0.002 0.000 0.225 166 S C 1.622 176.223 174.600 0.002 0.000 1.024 166 S CA 0.228 58.438 58.200 0.016 0.000 0.951 166 S CB -0.005 63.201 63.200 0.010 0.000 0.796 166 S HN 0.034 nan 8.310 nan 0.000 0.498 167 L N 1.236 122.447 121.223 -0.020 0.000 2.592 167 L HA 0.413 4.755 4.340 0.002 0.000 0.227 167 L C 0.483 177.345 176.870 -0.014 0.000 1.127 167 L CA 0.535 55.365 54.840 -0.016 0.000 0.884 167 L CB -1.276 40.763 42.059 -0.034 0.000 1.065 167 L HN 0.357 nan 8.230 nan 0.000 0.457 168 K N 0.600 120.990 120.400 -0.017 0.000 3.244 168 K HA -0.197 4.124 4.320 0.002 0.000 0.270 168 K C -0.178 176.398 176.600 -0.040 0.000 1.016 168 K CA 0.342 56.620 56.287 -0.016 0.000 0.754 168 K CB -1.048 31.454 32.500 0.003 0.000 1.326 168 K HN 0.154 nan 8.250 nan 0.000 0.465 169 R N -0.466 119.994 120.500 -0.067 0.000 2.808 169 R HA 0.702 5.043 4.340 0.002 0.000 0.272 169 R C -0.476 175.752 176.300 -0.121 0.000 0.995 169 R CA -0.475 55.566 56.100 -0.098 0.000 0.917 169 R CB 1.994 32.225 30.300 -0.114 0.000 1.217 169 R HN 0.256 nan 8.270 nan 0.000 0.471 170 A N 1.095 123.836 122.820 -0.131 0.000 2.281 170 A HA 0.702 5.023 4.320 0.002 0.000 0.329 170 A C -0.608 176.863 177.584 -0.189 0.000 1.122 170 A CA -0.578 51.379 52.037 -0.133 0.000 0.850 170 A CB 1.226 20.162 19.000 -0.107 0.000 1.207 170 A HN 0.304 nan 8.150 nan 0.000 0.495 171 V N 2.924 122.722 119.914 -0.194 0.000 2.417 171 V HA 0.438 4.559 4.120 0.002 0.000 0.291 171 V C -1.994 174.030 176.094 -0.116 0.000 1.024 171 V CA -1.232 60.911 62.300 -0.260 0.000 0.861 171 V CB 1.305 32.929 31.823 -0.331 0.000 0.985 171 V HN 0.919 nan 8.190 nan 0.000 0.436 172 P HA 0.297 nan 4.420 nan 0.000 0.274 172 P C -0.226 177.123 177.300 0.081 0.000 1.237 172 P CA -0.217 62.890 63.100 0.011 0.000 0.793 172 P CB 0.824 32.535 31.700 0.018 0.000 0.977 173 A N 1.932 124.786 122.820 0.056 0.000 2.603 173 A HA -0.044 4.277 4.320 0.002 0.000 0.235 173 A C 0.870 178.509 177.584 0.091 0.000 1.035 173 A CA 0.859 52.934 52.037 0.064 0.000 0.755 173 A CB -0.947 18.079 19.000 0.044 0.000 0.954 173 A HN 0.760 nan 8.150 nan 0.000 0.511 174 D N -0.931 119.525 120.400 0.093 0.000 3.059 174 D HA -0.194 4.448 4.640 0.002 0.000 0.220 174 D C -0.112 176.248 176.300 0.100 0.000 1.169 174 D CA 1.631 55.676 54.000 0.074 0.000 0.902 174 D CB -1.829 38.986 40.800 0.025 0.000 1.116 174 D HN 0.808 nan 8.370 nan 0.000 0.417 175 W N 2.764 124.046 121.300 -0.029 0.000 2.209 175 W HA 0.140 4.801 4.660 0.003 0.000 0.344 175 W C -1.418 175.084 176.519 -0.028 0.000 1.285 175 W CA -0.690 56.635 57.345 -0.034 0.000 1.267 175 W CB 0.474 29.913 29.460 -0.035 0.000 1.167 175 W HN -0.133 nan 8.180 nan 0.000 0.574 176 P HA 0.014 nan 4.420 nan 0.000 0.255 176 P C -0.515 176.353 177.300 -0.721 0.000 1.357 176 P CA 0.622 62.705 63.100 -1.694 0.000 0.839 176 P CB 0.216 30.831 31.700 -1.808 0.000 1.356 177 N N 0.759 119.232 118.700 -0.379 0.000 2.535 177 N HA 0.053 4.794 4.740 0.002 0.000 0.294 177 N C 0.022 175.465 175.510 -0.111 0.000 1.408 177 N CA -0.166 52.756 53.050 -0.214 0.000 0.927 177 N CB -0.184 38.205 38.487 -0.163 0.000 1.276 177 N HN 0.232 nan 8.380 nan 0.000 0.505 178 N N 0.986 119.638 118.700 -0.080 0.000 2.492 178 N HA -0.014 4.728 4.740 0.002 0.000 0.262 178 N C 0.533 176.008 175.510 -0.057 0.000 1.202 178 N CA 0.273 53.305 53.050 -0.029 0.000 0.926 178 N CB 1.219 39.714 38.487 0.013 0.000 1.078 178 N HN 0.095 nan 8.380 nan 0.000 0.454 179 E N 2.627 122.801 120.200 -0.044 0.000 2.274 179 E HA -0.027 4.324 4.350 0.002 0.000 0.194 179 E C 1.258 177.815 176.600 -0.071 0.000 0.996 179 E CA 0.946 57.315 56.400 -0.051 0.000 0.840 179 E CB 0.222 29.901 29.700 -0.035 0.000 0.772 179 E HN 0.660 nan 8.360 nan 0.000 0.491 180 I N -0.088 120.429 120.570 -0.088 0.000 2.556 180 I HA -0.026 4.145 4.170 0.002 0.000 0.251 180 I C 1.973 177.935 176.117 -0.259 0.000 1.105 180 I CA 0.735 61.944 61.300 -0.152 0.000 1.436 180 I CB 0.132 38.049 38.000 -0.138 0.000 1.139 180 I HN 0.104 nan 8.210 nan 0.000 0.438 181 I N -2.541 117.843 120.570 -0.310 0.000 4.240 181 I HA 0.562 4.734 4.170 0.002 0.000 0.331 181 I C 1.127 177.127 176.117 -0.195 0.000 1.381 181 I CA 0.124 61.128 61.300 -0.494 0.000 1.136 181 I CB 0.431 37.737 38.000 -1.158 0.000 1.137 181 I HN 0.253 nan 8.210 nan 0.000 0.411 182 G N 3.764 112.496 108.800 -0.115 0.000 2.557 182 G HA2 -0.363 3.598 3.960 0.002 0.000 0.292 182 G HA3 -0.363 3.598 3.960 0.002 0.000 0.292 182 G C 0.568 175.409 174.900 -0.099 0.000 1.162 182 G CA 0.592 45.639 45.100 -0.089 0.000 0.964 182 G HN 0.727 nan 8.290 nan 0.000 0.541 183 E N 1.733 121.888 120.200 -0.075 0.000 2.444 183 E HA 0.416 4.767 4.350 0.002 0.000 0.191 183 E C 1.220 178.041 176.600 0.369 0.000 1.041 183 E CA 0.259 56.613 56.400 -0.076 0.000 0.883 183 E CB 0.046 29.657 29.700 -0.149 0.000 1.024 183 E HN 0.938 nan 8.360 nan 0.000 0.470 184 G N 1.488 110.446 108.800 0.263 0.000 2.554 184 G HA2 0.313 4.274 3.960 0.002 0.000 0.238 184 G HA3 0.313 4.274 3.960 0.002 0.000 0.238 184 G C -0.388 174.696 174.900 0.307 0.000 1.259 184 G CA -0.291 45.008 45.100 0.332 0.000 0.843 184 G HN 0.148 nan 8.290 nan 0.000 0.582 185 L N 0.557 121.924 121.223 0.239 0.000 2.354 185 L HA 0.496 4.837 4.340 0.002 0.000 0.269 185 L C -0.178 176.728 176.870 0.060 0.000 1.005 185 L CA -0.894 53.970 54.840 0.040 0.000 0.819 185 L CB 2.264 44.284 42.059 -0.065 0.000 1.311 185 L HN 0.338 nan 8.230 nan 0.000 0.423 186 I N 1.751 122.283 120.570 -0.064 0.000 2.385 186 I HA 0.229 4.400 4.170 0.002 0.000 0.294 186 I C -0.194 175.837 176.117 -0.142 0.000 0.988 186 I CA -0.744 60.492 61.300 -0.106 0.000 1.265 186 I CB 1.947 39.816 38.000 -0.218 0.000 1.388 186 I HN 0.186 nan 8.210 nan 0.000 0.480 187 V N 8.137 127.932 119.914 -0.199 0.000 2.470 187 V HA 0.144 4.265 4.120 0.002 0.000 0.276 187 V C -2.032 173.967 176.094 -0.159 0.000 1.040 187 V CA -1.584 60.561 62.300 -0.258 0.000 1.008 187 V CB 0.145 31.639 31.823 -0.549 0.000 0.990 187 V HN 0.605 nan 8.190 nan 0.000 0.477 188 P HA 0.034 nan 4.420 nan 0.000 0.261 188 P C -2.240 175.061 177.300 0.003 0.000 1.165 188 P CA -0.432 62.642 63.100 -0.042 0.000 0.759 188 P CB -0.244 31.443 31.700 -0.021 0.000 0.772 189 P HA 0.176 nan 4.420 nan 0.000 0.271 189 P C -2.539 174.882 177.300 0.202 0.000 1.218 189 P CA -1.401 61.785 63.100 0.143 0.000 0.780 189 P CB -0.398 31.399 31.700 0.161 0.000 0.901 190 P HA 0.057 nan 4.420 nan 0.000 0.269 190 P C 0.780 178.256 177.300 0.293 0.000 1.209 190 P CA 0.354 63.625 63.100 0.286 0.000 0.776 190 P CB 0.050 31.965 31.700 0.359 0.000 0.876 191 T N -3.105 111.548 114.554 0.165 0.000 3.084 191 T HA 0.238 4.590 4.350 0.002 0.000 0.270 191 T C 0.359 175.102 174.700 0.072 0.000 1.008 191 T CA -0.123 62.058 62.100 0.135 0.000 0.900 191 T CB -0.525 68.397 68.868 0.090 0.000 1.084 191 T HN 0.525 nan 8.240 nan 0.000 0.538 192 T N -2.198 112.377 114.554 0.034 0.000 2.883 192 T HA 0.525 4.877 4.350 0.002 0.000 0.296 192 T C 0.551 175.186 174.700 -0.108 0.000 1.117 192 T CA -0.747 61.337 62.100 -0.026 0.000 1.006 192 T CB 2.448 71.309 68.868 -0.012 0.000 1.191 192 T HN -0.053 nan 8.240 nan 0.000 0.508 193 E N 0.072 120.189 120.200 -0.138 0.000 2.077 193 E HA -0.150 4.201 4.350 0.002 0.000 0.193 193 E C 1.105 177.610 176.600 -0.159 0.000 0.989 193 E CA 1.258 57.529 56.400 -0.215 0.000 0.800 193 E CB -0.002 29.601 29.700 -0.162 0.000 0.746 193 E HN 0.634 nan 8.360 nan 0.000 0.452 194 D N 0.192 120.540 120.400 -0.087 0.000 2.178 194 D HA -0.138 4.503 4.640 0.002 0.000 0.201 194 D C 1.798 178.078 176.300 -0.034 0.000 0.980 194 D CA 0.853 54.820 54.000 -0.054 0.000 0.842 194 D CB -0.050 40.732 40.800 -0.030 0.000 0.948 194 D HN 0.193 nan 8.370 nan 0.000 0.472 195 Q N -0.337 119.450 119.800 -0.022 0.000 2.187 195 Q HA 0.024 4.365 4.340 0.002 0.000 0.199 195 Q C 2.055 178.079 176.000 0.039 0.000 0.957 195 Q CA 0.891 56.708 55.803 0.024 0.000 0.857 195 Q CB 0.109 28.876 28.738 0.049 0.000 0.929 195 Q HN 0.201 nan 8.270 nan 0.000 0.453 196 A N 0.915 123.715 122.820 -0.034 0.000 1.873 196 A HA -0.195 4.126 4.320 0.002 0.000 0.215 196 A C 2.004 179.583 177.584 -0.008 0.000 1.186 196 A CA 1.366 53.388 52.037 -0.025 0.000 0.616 196 A CB -0.406 18.252 19.000 -0.571 0.000 0.823 196 A HN 0.173 nan 8.150 nan 0.000 0.442 197 R N -0.419 120.029 120.500 -0.087 0.000 2.080 197 R HA -0.116 4.226 4.340 0.002 0.000 0.236 197 R C 2.369 178.677 176.300 0.012 0.000 1.137 197 R CA 1.643 57.718 56.100 -0.042 0.000 0.943 197 R CB -0.482 29.780 30.300 -0.064 0.000 0.846 197 R HN 0.462 nan 8.270 nan 0.000 0.431 198 A N 0.901 123.732 122.820 0.017 0.000 1.940 198 A HA -0.181 4.140 4.320 0.002 0.000 0.219 198 A C 1.483 179.103 177.584 0.061 0.000 1.176 198 A CA 1.118 53.175 52.037 0.033 0.000 0.631 198 A CB -0.527 18.492 19.000 0.033 0.000 0.814 198 A HN 0.369 nan 8.150 nan 0.000 0.446 202 S N 0.439 116.133 115.700 -0.010 0.000 2.402 202 S HA -0.123 4.348 4.470 0.002 0.000 0.233 202 S C 1.920 176.469 174.600 -0.086 0.000 1.030 202 S CA 1.693 59.861 58.200 -0.054 0.000 1.003 202 S CB -0.520 62.633 63.200 -0.077 0.000 0.813 202 S HN 0.646 nan 8.310 nan 0.000 0.477 203 G N 1.517 110.277 108.800 -0.067 0.000 2.186 203 G HA2 -0.424 3.537 3.960 0.002 0.000 0.266 203 G HA3 -0.424 3.537 3.960 0.002 0.000 0.266 203 G C 0.751 175.556 174.900 -0.158 0.000 0.982 203 G CA 0.894 45.944 45.100 -0.082 0.000 0.670 203 G HN 0.930 nan 8.290 nan 0.000 0.533 204 Q N -1.256 118.383 119.800 -0.269 0.000 2.432 204 Q HA 0.287 4.628 4.340 0.002 0.000 0.205 204 Q C 0.526 176.151 176.000 -0.625 0.000 0.945 204 Q CA 0.329 55.852 55.803 -0.466 0.000 0.924 204 Q CB 0.102 28.462 28.738 -0.629 0.000 1.016 204 Q HN 0.620 nan 8.270 nan 0.000 0.503 205 Y N 0.070 120.312 120.300 -0.097 0.000 2.562 205 Y HA 0.489 5.040 4.550 0.002 0.000 0.343 205 Y C -0.011 175.721 175.900 -0.280 0.000 1.025 205 Y CA -1.612 56.387 58.100 -0.167 0.000 1.082 205 Y CB 1.445 39.840 38.460 -0.108 0.000 1.264 205 Y HN -0.166 nan 8.280 nan 0.000 0.478 206 R N 0.820 121.108 120.500 -0.353 0.000 2.694 206 R HA 0.423 4.765 4.340 0.002 0.000 0.268 206 R C -0.601 175.403 176.300 -0.494 0.000 1.061 206 R CA 0.209 55.891 56.100 -0.697 0.000 1.133 206 R CB 0.680 30.012 30.300 -1.613 0.000 1.020 206 R HN 0.603 nan 8.270 nan 0.000 0.475 207 S N 0.843 116.390 115.700 -0.254 0.000 2.537 207 S HA 0.361 4.832 4.470 0.002 0.000 0.271 207 S C -0.841 173.789 174.600 0.050 0.000 1.148 207 S CA -0.672 57.545 58.200 0.030 0.000 0.868 207 S CB 1.242 64.448 63.200 0.009 0.000 1.115 207 S HN 0.374 nan 8.310 nan 0.000 0.461 208 L N 2.285 123.500 121.223 -0.013 0.000 2.642 208 L HA 0.619 4.961 4.340 0.002 0.000 0.233 208 L C 0.150 176.829 176.870 -0.319 0.000 1.077 208 L CA 0.986 55.681 54.840 -0.241 0.000 0.879 208 L CB 0.216 41.862 42.059 -0.687 0.000 1.151 208 L HN 0.750 nan 8.230 nan 0.000 0.495 209 D N -3.023 117.142 120.400 -0.393 0.000 2.725 209 D HA 0.041 4.682 4.640 0.002 0.000 0.292 209 D C 0.331 176.380 176.300 -0.417 0.000 1.288 209 D CA -0.331 53.379 54.000 -0.483 0.000 0.784 209 D CB 0.195 40.431 40.800 -0.941 0.000 1.308 209 D HN -0.027 nan 8.370 nan 0.000 0.429 210 W N 1.051 122.278 121.300 -0.121 0.000 2.425 210 W HA -0.002 4.659 4.660 0.002 0.000 0.277 210 W C 1.152 177.725 176.519 0.090 0.000 1.231 210 W CA 0.473 57.836 57.345 0.031 0.000 1.248 210 W CB -0.840 28.696 29.460 0.128 0.000 1.117 210 W HN 0.513 nan 8.180 nan 0.000 0.568 211 W N -1.466 119.430 121.300 -0.673 0.000 3.278 211 W HA 0.340 5.001 4.660 0.002 0.000 0.308 211 W C -0.495 175.913 176.519 -0.185 0.000 1.253 211 W CA -0.781 56.244 57.345 -0.534 0.000 1.759 211 W CB -1.494 27.302 29.460 -1.105 0.000 1.093 211 W HN -0.172 nan 8.180 nan 0.000 0.648 212 F N 2.395 121.951 119.950 -0.657 0.000 2.550 212 F HA 0.461 4.990 4.527 0.003 0.000 0.348 212 F C -0.699 175.005 175.800 -0.161 0.000 1.219 212 F CA -0.351 57.356 58.000 -0.488 0.000 1.203 212 F CB 0.090 38.508 39.000 -0.970 0.000 1.436 212 F HN -0.292 nan 8.300 nan 0.000 0.541 213 C N 2.442 121.795 119.300 0.089 0.000 2.529 213 C HA 0.755 5.217 4.460 0.002 0.000 0.329 213 C C -0.819 174.279 174.990 0.179 0.000 1.194 213 C CA -0.652 58.461 59.018 0.158 0.000 1.779 213 C CB 0.745 28.473 27.740 -0.020 0.000 2.322 213 C HN 0.934 nan 8.230 nan 0.000 0.500 214 W N 2.320 123.609 121.300 -0.019 0.000 2.988 214 W HA 0.761 5.422 4.660 0.002 0.000 0.355 214 W C -1.426 175.128 176.519 0.057 0.000 1.233 214 W CA -0.550 56.768 57.345 -0.044 0.000 1.176 214 W CB 0.553 30.033 29.460 0.034 0.000 1.477 214 W HN 0.676 nan 8.180 nan 0.000 0.582 215 D N -0.818 119.702 120.400 0.200 0.000 3.158 215 D HA 0.487 5.129 4.640 0.002 0.000 0.314 215 D C -0.753 175.721 176.300 0.289 0.000 1.308 215 D CA -0.207 53.855 54.000 0.104 0.000 1.001 215 D CB 0.900 41.786 40.800 0.144 0.000 1.389 215 D HN 0.491 nan 8.370 nan 0.000 0.595 216 T N -2.362 112.308 114.554 0.194 0.000 3.466 216 T HA 0.413 4.764 4.350 0.002 0.000 0.297 216 T C -1.946 172.841 174.700 0.145 0.000 1.640 216 T CA -0.912 61.312 62.100 0.207 0.000 1.631 216 T CB 0.813 69.796 68.868 0.192 0.000 0.928 216 T HN 0.277 nan 8.240 nan 0.000 0.688 217 P HA 0.244 nan 4.420 nan 0.000 0.236 217 P C 0.558 177.911 177.300 0.088 0.000 1.177 217 P CA 0.008 63.163 63.100 0.091 0.000 0.773 217 P CB 0.030 31.774 31.700 0.072 0.000 0.878 218 A N 1.018 123.916 122.820 0.131 0.000 2.354 218 A HA 0.445 4.766 4.320 0.002 0.000 0.269 218 A C 0.779 178.430 177.584 0.113 0.000 1.109 218 A CA -0.224 51.895 52.037 0.136 0.000 0.800 218 A CB 0.070 19.241 19.000 0.285 0.000 1.045 218 A HN 0.307 nan 8.150 nan 0.000 0.489 219 S N 1.944 117.690 115.700 0.077 0.000 2.584 219 S HA 0.155 4.626 4.470 0.002 0.000 0.270 219 S C 1.252 175.880 174.600 0.046 0.000 1.346 219 S CA 0.137 58.367 58.200 0.050 0.000 1.018 219 S CB 0.684 63.901 63.200 0.028 0.000 0.899 219 S HN 0.844 nan 8.310 nan 0.000 0.542 220 R N 0.721 121.233 120.500 0.020 0.000 2.083 220 R HA -0.153 4.189 4.340 0.002 0.000 0.237 220 R C 1.009 177.294 176.300 -0.026 0.000 1.137 220 R CA 2.144 58.241 56.100 -0.005 0.000 0.951 220 R CB -0.732 29.562 30.300 -0.011 0.000 0.851 220 R HN 0.787 nan 8.270 nan 0.000 0.434 221 D N 0.636 121.023 120.400 -0.022 0.000 2.149 221 D HA -0.156 4.485 4.640 0.002 0.000 0.198 221 D C 1.435 177.709 176.300 -0.044 0.000 0.990 221 D CA 1.189 55.166 54.000 -0.039 0.000 0.839 221 D CB -0.356 40.425 40.800 -0.031 0.000 0.948 221 D HN 0.299 nan 8.370 nan 0.000 0.460 222 D N -0.026 120.372 120.400 -0.003 0.000 2.117 222 D HA -0.074 4.568 4.640 0.002 0.000 0.198 222 D C 2.322 178.648 176.300 0.042 0.000 0.982 222 D CA 0.311 54.328 54.000 0.027 0.000 0.828 222 D CB -0.107 40.739 40.800 0.075 0.000 0.967 222 D HN 0.060 nan 8.370 nan 0.000 0.464 223 V N 1.316 121.248 119.914 0.031 0.000 2.295 223 V HA -0.229 3.893 4.120 0.002 0.000 0.246 223 V C 2.245 178.200 176.094 -0.231 0.000 1.049 223 V CA 1.688 63.923 62.300 -0.108 0.000 1.024 223 V CB -0.470 31.288 31.823 -0.108 0.000 0.648 223 V HN 0.197 nan 8.190 nan 0.000 0.447 224 E N -0.256 119.841 120.200 -0.172 0.000 2.153 224 E HA -0.274 4.078 4.350 0.002 0.000 0.194 224 E C 2.225 178.660 176.600 -0.275 0.000 0.988 224 E CA 1.321 57.601 56.400 -0.199 0.000 0.811 224 E CB -0.095 29.522 29.700 -0.138 0.000 0.746 224 E HN 0.723 nan 8.360 nan 0.000 0.466 225 E N 0.700 120.724 120.200 -0.294 0.000 2.072 225 E HA -0.181 4.170 4.350 0.002 0.000 0.191 225 E C 1.986 178.037 176.600 -0.915 0.000 0.985 225 E CA 1.054 57.170 56.400 -0.473 0.000 0.801 225 E CB -0.029 29.465 29.700 -0.345 0.000 0.750 225 E HN 0.225 nan 8.360 nan 0.000 0.452 226 A N 0.999 123.447 122.820 -0.620 0.000 1.897 226 A HA -0.092 4.230 4.320 0.002 0.000 0.215 226 A C 2.182 179.506 177.584 -0.434 0.000 1.181 226 A CA 1.106 52.832 52.037 -0.518 0.000 0.620 226 A CB -0.346 18.597 19.000 -0.096 0.000 0.821 226 A HN 0.136 nan 8.150 nan 0.000 0.443 227 R N -0.794 119.466 120.500 -0.400 0.000 2.115 227 R HA -0.014 4.327 4.340 0.002 0.000 0.230 227 R C 2.355 178.512 176.300 -0.237 0.000 1.111 227 R CA 0.992 56.916 56.100 -0.294 0.000 0.976 227 R CB -0.227 29.914 30.300 -0.266 0.000 0.870 227 R HN 0.472 nan 8.270 nan 0.000 0.445 228 R N -0.322 119.991 120.500 -0.311 0.000 2.096 228 R HA -0.141 4.200 4.340 0.002 0.000 0.235 228 R C 2.024 178.274 176.300 -0.082 0.000 1.127 228 R CA 1.555 57.530 56.100 -0.208 0.000 0.968 228 R CB -0.249 29.912 30.300 -0.233 0.000 0.861 228 R HN 0.404 nan 8.270 nan 0.000 0.440 229 Y N 0.582 120.816 120.300 -0.110 0.000 2.165 229 Y HA -0.242 4.310 4.550 0.002 0.000 0.286 229 Y C 2.316 178.156 175.900 -0.101 0.000 1.155 229 Y CA 0.486 58.515 58.100 -0.118 0.000 1.164 229 Y CB -0.287 38.094 38.460 -0.131 0.000 0.978 229 Y HN 0.018 nan 8.280 nan 0.000 0.513 230 L N -0.207 121.063 121.223 0.078 0.000 2.093 230 L HA -0.172 4.170 4.340 0.002 0.000 0.208 230 L C 2.540 179.401 176.870 -0.014 0.000 1.085 230 L CA 1.104 55.951 54.840 0.012 0.000 0.755 230 L CB -0.501 41.543 42.059 -0.026 0.000 0.904 230 L HN 0.174 nan 8.230 nan 0.000 0.435 231 R N -0.084 120.396 120.500 -0.034 0.000 2.096 231 R HA -0.168 4.173 4.340 0.002 0.000 0.235 231 R C 2.398 178.685 176.300 -0.021 0.000 1.127 231 R CA 1.265 57.342 56.100 -0.038 0.000 0.968 231 R CB -0.338 29.930 30.300 -0.054 0.000 0.861 231 R HN 0.307 nan 8.270 nan 0.000 0.440 232 R N 0.803 121.298 120.500 -0.007 0.000 2.081 232 R HA -0.102 4.239 4.340 0.002 0.000 0.235 232 R C 2.168 178.460 176.300 -0.013 0.000 1.131 232 R CA 1.505 57.602 56.100 -0.005 0.000 0.960 232 R CB -0.226 30.079 30.300 0.010 0.000 0.856 232 R HN 0.200 nan 8.270 nan 0.000 0.436 233 A N 0.513 123.325 122.820 -0.013 0.000 1.933 233 A HA -0.085 4.236 4.320 0.002 0.000 0.218 233 A C 2.255 179.828 177.584 -0.018 0.000 1.175 233 A CA 1.664 53.686 52.037 -0.024 0.000 0.628 233 A CB -0.637 18.348 19.000 -0.025 0.000 0.814 233 A HN 0.536 nan 8.150 nan 0.000 0.444 234 A N -0.667 122.144 122.820 -0.015 0.000 2.119 234 A HA 0.115 4.436 4.320 0.002 0.000 0.216 234 A C 0.855 178.432 177.584 -0.012 0.000 1.152 234 A CA 0.237 52.265 52.037 -0.014 0.000 0.708 234 A CB -0.121 18.868 19.000 -0.018 0.000 0.805 234 A HN 0.587 nan 8.150 nan 0.000 0.460 235 E N 0.677 120.870 120.200 -0.012 0.000 2.229 235 E HA 0.199 4.550 4.350 0.002 0.000 0.283 235 E C -0.335 176.263 176.600 -0.003 0.000 1.030 235 E CA -0.375 56.020 56.400 -0.009 0.000 0.836 235 E CB 0.783 30.477 29.700 -0.010 0.000 1.068 235 E HN 0.245 nan 8.360 nan 0.000 0.401 236 K N 5.219 125.619 120.400 0.000 0.000 2.419 236 K HA 0.067 4.388 4.320 0.002 0.000 0.282 236 K C -1.970 174.636 176.600 0.010 0.000 1.056 236 K CA -1.321 54.970 56.287 0.007 0.000 1.035 236 K CB 0.334 32.839 32.500 0.009 0.000 0.921 236 K HN 0.307 nan 8.250 nan 0.000 0.472 237 P HA 0.014 nan 4.420 nan 0.000 0.268 237 P C -1.255 176.058 177.300 0.022 0.000 1.204 237 P CA -0.282 62.828 63.100 0.017 0.000 0.768 237 P CB 1.125 32.839 31.700 0.023 0.000 0.842 238 A N 3.442 126.273 122.820 0.017 0.000 2.274 238 A HA 0.520 4.841 4.320 0.002 0.000 0.309 238 A C 0.122 177.718 177.584 0.021 0.000 1.226 238 A CA -0.609 51.439 52.037 0.019 0.000 0.853 238 A CB -0.017 18.990 19.000 0.012 0.000 1.146 238 A HN 0.639 nan 8.150 nan 0.000 0.518 239 K N 1.638 122.055 120.400 0.028 0.000 5.381 239 K HA -0.076 4.245 4.320 0.002 0.000 0.853 239 K C -1.392 175.234 176.600 0.045 0.000 1.661 239 K CA 0.081 56.384 56.287 0.026 0.000 1.556 239 K CB -1.302 31.204 32.500 0.011 0.000 2.466 239 K HN 0.719 nan 8.250 nan 0.000 0.269 240 L N 5.669 126.936 121.223 0.074 0.000 2.350 240 L HA 0.242 4.583 4.340 0.002 0.000 0.275 240 L C 1.793 178.726 176.870 0.105 0.000 1.099 240 L CA -0.725 54.186 54.840 0.119 0.000 0.808 240 L CB 0.791 42.977 42.059 0.212 0.000 1.149 240 L HN 0.603 nan 8.230 nan 0.000 0.442 241 L N 2.424 123.712 121.223 0.108 0.000 2.362 241 L HA -0.220 4.122 4.340 0.002 0.000 0.219 241 L C 2.069 179.015 176.870 0.126 0.000 1.134 241 L CA 0.965 55.855 54.840 0.084 0.000 0.807 241 L CB -0.520 41.586 42.059 0.078 0.000 0.927 241 L HN 0.714 nan 8.230 nan 0.000 0.447 242 Y N 0.658 120.986 120.300 0.046 0.000 2.242 242 Y HA -0.162 4.389 4.550 0.002 0.000 0.291 242 Y C 2.178 178.103 175.900 0.041 0.000 1.137 242 Y CA 1.232 59.366 58.100 0.057 0.000 1.181 242 Y CB -0.249 38.250 38.460 0.066 0.000 0.989 242 Y HN 0.133 nan 8.280 nan 0.000 0.527 243 E N 0.666 120.489 120.200 -0.629 0.000 2.028 243 E HA -0.171 4.180 4.350 0.002 0.000 0.191 243 E C 2.105 178.504 176.600 -0.334 0.000 0.988 243 E CA 1.466 57.434 56.400 -0.720 0.000 0.799 243 E CB -0.131 29.377 29.700 -0.322 0.000 0.755 243 E HN 0.631 nan 8.360 nan 0.000 0.447 244 E N 1.011 121.110 120.200 -0.167 0.000 2.058 244 E HA -0.149 4.202 4.350 0.002 0.000 0.194 244 E C 1.030 177.568 176.600 -0.105 0.000 0.997 244 E CA 0.630 56.969 56.400 -0.101 0.000 0.801 244 E CB -0.167 29.504 29.700 -0.049 0.000 0.746 244 E HN 0.170 nan 8.360 nan 0.000 0.450 245 A N 0.000 122.764 122.820 -0.093 0.000 2.254 245 A HA 0.000 4.321 4.320 0.002 0.000 0.244 245 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 245 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486