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 3a2w_1_B DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW 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 0.000 177.242 177.300 -0.097 0.000 1.155 2 P CA 0.000 63.054 63.100 -0.077 0.000 0.800 2 P CB 0.000 31.669 31.700 -0.051 0.000 0.726 3 G N 0.350 109.077 108.800 -0.121 0.000 2.742 3 G HA2 0.587 4.547 3.960 -0.000 0.000 0.296 3 G HA3 0.587 4.547 3.960 -0.000 0.000 0.296 3 G C -1.212 173.625 174.900 -0.105 0.000 1.436 3 G CA -0.597 44.425 45.100 -0.130 0.000 0.928 3 G HN 0.708 nan 8.290 nan 0.000 0.520 4 S N 0.602 116.265 115.700 -0.061 0.000 2.454 4 S HA 0.799 5.269 4.470 -0.000 0.000 0.306 4 S C 0.009 174.613 174.600 0.007 0.000 1.100 4 S CA -0.733 57.448 58.200 -0.032 0.000 1.087 4 S CB 1.078 64.266 63.200 -0.020 0.000 1.019 4 S HN 1.205 nan 8.310 nan 0.000 0.480 5 I N -0.455 120.134 120.570 0.031 0.000 2.846 5 I HA 0.720 4.890 4.170 -0.000 0.000 0.307 5 I C -2.608 173.582 176.117 0.121 0.000 1.053 5 I CA -2.908 58.466 61.300 0.123 0.000 1.050 5 I CB 1.863 39.964 38.000 0.167 0.000 1.239 5 I HN 0.403 nan 8.210 nan 0.000 0.439 6 P HA 0.354 nan 4.420 nan 0.000 0.275 6 P C -1.099 176.282 177.300 0.136 0.000 1.270 6 P CA -0.283 62.886 63.100 0.114 0.000 0.791 6 P CB 1.058 32.813 31.700 0.092 0.000 1.089 7 L N -0.612 120.667 121.223 0.094 0.000 2.354 7 L HA 0.489 4.829 4.340 -0.000 0.000 0.264 7 L C 0.624 177.536 176.870 0.070 0.000 1.008 7 L CA -1.410 53.477 54.840 0.078 0.000 0.819 7 L CB 1.486 43.572 42.059 0.046 0.000 1.339 7 L HN 0.240 nan 8.230 nan 0.000 0.420 8 I N 1.595 122.198 120.570 0.054 0.000 2.775 8 I HA 0.052 4.222 4.170 -0.000 0.000 0.290 8 I C 1.316 177.447 176.117 0.023 0.000 1.203 8 I CA 1.457 62.779 61.300 0.035 0.000 1.433 8 I CB 0.386 38.399 38.000 0.022 0.000 1.354 8 I HN 1.006 nan 8.210 nan 0.000 0.579 9 G N 4.213 113.020 108.800 0.013 0.000 2.258 9 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.233 9 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.233 9 G C 0.180 175.086 174.900 0.010 0.000 1.006 9 G CA -0.352 44.751 45.100 0.005 0.000 0.620 9 G HN 0.625 nan 8.290 nan 0.000 0.511 10 E N 0.424 120.639 120.200 0.025 0.000 2.345 10 E HA 0.491 4.840 4.350 -0.000 0.000 0.259 10 E C 0.481 177.105 176.600 0.039 0.000 1.117 10 E CA -0.759 55.657 56.400 0.027 0.000 0.913 10 E CB 1.006 30.723 29.700 0.028 0.000 1.057 10 E HN 0.360 nan 8.360 nan 0.000 0.432 11 R N 1.277 121.802 120.500 0.040 0.000 2.390 11 R HA 0.108 4.448 4.340 -0.000 0.000 0.291 11 R C -0.642 175.724 176.300 0.110 0.000 1.070 11 R CA -0.468 55.676 56.100 0.072 0.000 1.014 11 R CB 0.357 30.694 30.300 0.060 0.000 1.007 11 R HN 0.431 nan 8.270 nan 0.000 0.466 12 F N 6.987 126.956 119.950 0.032 0.000 2.623 12 F HA 0.071 4.598 4.527 -0.000 0.000 0.383 12 F C -1.554 174.276 175.800 0.050 0.000 1.077 12 F CA -1.337 56.697 58.000 0.056 0.000 1.268 12 F CB 0.462 39.536 39.000 0.123 0.000 1.053 12 F HN 0.499 nan 8.300 nan 0.000 0.571 13 P HA -0.124 nan 4.420 nan 0.000 0.260 13 P C -0.704 176.531 177.300 -0.108 0.000 1.185 13 P CA 0.193 63.110 63.100 -0.306 0.000 0.763 13 P CB 0.357 31.799 31.700 -0.429 0.000 0.776 14 E N 5.018 125.225 120.200 0.011 0.000 2.417 14 E HA 0.203 4.552 4.350 -0.000 0.000 0.261 14 E C -0.116 176.508 176.600 0.039 0.000 1.000 14 E CA 0.034 56.477 56.400 0.071 0.000 0.919 14 E CB 0.067 29.796 29.700 0.048 0.000 0.955 14 E HN 0.428 nan 8.360 nan 0.000 0.455 15 M N 1.745 121.389 119.600 0.073 0.000 2.562 15 M HA 0.391 4.871 4.480 -0.000 0.000 0.281 15 M C -1.350 174.970 176.300 0.034 0.000 1.195 15 M CA -0.937 54.386 55.300 0.040 0.000 0.888 15 M CB 1.743 34.361 32.600 0.030 0.000 1.731 15 M HN 0.253 nan 8.290 nan 0.000 0.493 16 E N 1.974 122.178 120.200 0.008 0.000 2.156 16 E HA 0.679 5.029 4.350 -0.000 0.000 0.279 16 E C -1.273 175.318 176.600 -0.015 0.000 0.965 16 E CA -0.843 55.551 56.400 -0.011 0.000 0.789 16 E CB 2.021 31.713 29.700 -0.013 0.000 1.098 16 E HN 0.619 nan 8.360 nan 0.000 0.397 17 V N 0.646 120.541 119.914 -0.032 0.000 2.962 17 V HA 0.614 4.734 4.120 -0.000 0.000 0.313 17 V C -0.300 175.767 176.094 -0.045 0.000 1.099 17 V CA -0.802 61.480 62.300 -0.030 0.000 0.971 17 V CB 1.947 33.756 31.823 -0.024 0.000 1.028 17 V HN 0.545 nan 8.190 nan 0.000 0.430 18 T N 3.153 117.688 114.554 -0.033 0.000 2.767 18 T HA 0.693 5.043 4.350 -0.000 0.000 0.284 18 T C 0.199 174.886 174.700 -0.021 0.000 0.973 18 T CA 0.167 62.245 62.100 -0.036 0.000 0.996 18 T CB 1.042 69.887 68.868 -0.039 0.000 0.927 18 T HN 1.277 nan 8.240 nan 0.000 0.456 19 T N -1.147 113.393 114.554 -0.024 0.000 2.888 19 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 19 T C 0.470 175.189 174.700 0.032 0.000 1.063 19 T CA -0.900 61.201 62.100 0.003 0.000 1.010 19 T CB 1.443 70.278 68.868 -0.056 0.000 1.214 19 T HN 0.409 nan 8.240 nan 0.000 0.533 20 D N -1.267 119.179 120.400 0.077 0.000 2.363 20 D HA -0.034 4.606 4.640 -0.000 0.000 0.226 20 D C 0.976 177.408 176.300 0.220 0.000 1.020 20 D CA 0.642 54.710 54.000 0.112 0.000 0.892 20 D CB -0.589 40.301 40.800 0.151 0.000 0.900 20 D HN 0.835 nan 8.370 nan 0.000 0.531 21 H N -0.988 118.066 119.070 -0.027 0.000 2.705 21 H HA 0.418 4.974 4.556 -0.000 0.000 0.269 21 H C 0.984 176.283 175.328 -0.049 0.000 0.998 21 H CA -0.137 55.891 56.048 -0.033 0.000 1.193 21 H CB 1.120 30.866 29.762 -0.027 0.000 1.485 21 H HN 0.293 nan 8.280 nan 0.000 0.521 22 G N 0.601 109.437 108.800 0.060 0.000 2.316 22 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.349 22 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.349 22 G C -1.398 173.478 174.900 -0.041 0.000 1.274 22 G CA -0.671 44.427 45.100 -0.003 0.000 1.018 22 G HN 0.027 nan 8.290 nan 0.000 0.486 23 V N 1.374 121.255 119.914 -0.054 0.000 2.465 23 V HA 0.660 4.780 4.120 -0.000 0.000 0.279 23 V C 0.805 176.826 176.094 -0.120 0.000 1.045 23 V CA 0.326 62.582 62.300 -0.072 0.000 0.938 23 V CB 0.753 32.547 31.823 -0.048 0.000 0.986 23 V HN 1.114 nan 8.190 nan 0.000 0.467 24 I N 1.825 122.297 120.570 -0.165 0.000 2.865 24 I HA 0.657 4.827 4.170 -0.000 0.000 0.302 24 I C -0.811 175.205 176.117 -0.168 0.000 1.140 24 I CA -1.054 60.093 61.300 -0.255 0.000 1.021 24 I CB 2.188 39.837 38.000 -0.584 0.000 1.233 24 I HN 0.489 nan 8.210 nan 0.000 0.427 25 K N 5.339 125.666 120.400 -0.121 0.000 2.183 25 K HA 0.641 4.960 4.320 -0.000 0.000 0.274 25 K C -1.549 175.009 176.600 -0.070 0.000 1.009 25 K CA -0.612 55.640 56.287 -0.058 0.000 0.888 25 K CB 1.254 33.743 32.500 -0.018 0.000 1.078 25 K HN 0.693 nan 8.250 nan 0.000 0.459 26 L N 6.456 127.673 121.223 -0.012 0.000 2.334 26 L HA 0.437 4.777 4.340 -0.000 0.000 0.276 26 L C -1.652 175.335 176.870 0.195 0.000 1.014 26 L CA -1.910 52.940 54.840 0.018 0.000 0.815 26 L CB 2.110 44.197 42.059 0.047 0.000 1.268 26 L HN 0.626 nan 8.230 nan 0.000 0.428 27 P HA 0.075 nan 4.420 nan 0.000 0.261 27 P C 0.103 177.465 177.300 0.103 0.000 1.268 27 P CA 0.050 63.264 63.100 0.190 0.000 0.833 27 P CB 0.484 32.442 31.700 0.429 0.000 1.231 28 D N 0.117 120.553 120.400 0.059 0.000 2.149 28 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 28 D C 1.875 178.140 176.300 -0.059 0.000 1.001 28 D CA 1.471 55.481 54.000 0.016 0.000 0.849 28 D CB -1.201 39.606 40.800 0.012 0.000 0.939 28 D HN 0.335 nan 8.370 nan 0.000 0.449 29 H N -1.306 117.612 119.070 -0.252 0.000 2.426 29 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 29 H C 1.376 176.410 175.328 -0.490 0.000 1.107 29 H CA 1.662 57.455 56.048 -0.425 0.000 1.298 29 H CB -0.093 29.274 29.762 -0.658 0.000 1.377 29 H HN 0.335 nan 8.280 nan 0.000 0.519 30 Y N -1.981 118.273 120.300 -0.077 0.000 2.389 30 Y HA 0.003 4.552 4.550 -0.000 0.000 0.292 30 Y C 2.584 178.498 175.900 0.023 0.000 1.117 30 Y CA 0.475 58.555 58.100 -0.033 0.000 1.195 30 Y CB 0.097 38.577 38.460 0.033 0.000 1.076 30 Y HN 0.014 nan 8.280 nan 0.000 0.548 31 V N 0.247 120.259 119.914 0.163 0.000 2.287 31 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 31 V C 2.371 178.496 176.094 0.051 0.000 1.053 31 V CA 2.355 64.723 62.300 0.114 0.000 1.027 31 V CB -1.106 30.772 31.823 0.092 0.000 0.646 31 V HN 0.575 nan 8.190 nan 0.000 0.447 32 S N -0.163 115.532 115.700 -0.008 0.000 2.465 32 S HA -0.268 4.202 4.470 -0.000 0.000 0.241 32 S C 1.655 176.235 174.600 -0.033 0.000 1.000 32 S CA 1.525 59.705 58.200 -0.034 0.000 0.964 32 S CB -0.443 62.709 63.200 -0.080 0.000 0.763 32 S HN 0.770 nan 8.310 nan 0.000 0.512 33 Q N 0.333 120.119 119.800 -0.024 0.000 2.319 33 Q HA 0.335 4.675 4.340 -0.000 0.000 0.202 33 Q C 1.165 177.204 176.000 0.065 0.000 0.896 33 Q CA 0.166 55.971 55.803 0.004 0.000 0.942 33 Q CB 0.307 29.044 28.738 -0.003 0.000 1.083 33 Q HN 0.740 nan 8.270 nan 0.000 0.510 34 G N 1.928 110.780 108.800 0.086 0.000 2.160 34 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 34 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 34 G C -0.141 174.870 174.900 0.185 0.000 1.008 34 G CA 0.339 45.510 45.100 0.118 0.000 0.724 34 G HN 0.177 nan 8.290 nan 0.000 0.514 35 K N -1.339 119.194 120.400 0.222 0.000 2.166 35 K HA 0.568 4.888 4.320 -0.000 0.000 0.245 35 K C -0.360 176.469 176.600 0.382 0.000 0.967 35 K CA -0.934 55.533 56.287 0.299 0.000 0.863 35 K CB 1.088 33.757 32.500 0.280 0.000 1.107 35 K HN 0.097 nan 8.250 nan 0.000 0.436 36 W N 2.283 123.635 121.300 0.086 0.000 2.359 36 W HA 0.381 5.041 4.660 -0.000 0.000 0.344 36 W C -0.324 176.202 176.519 0.012 0.000 1.170 36 W CA -0.170 57.191 57.345 0.026 0.000 1.296 36 W CB 0.601 30.054 29.460 -0.013 0.000 1.197 36 W HN 0.406 nan 8.180 nan 0.000 0.618 37 F N 0.005 119.934 119.950 -0.035 0.000 2.613 37 F HA 0.784 5.311 4.527 -0.000 0.000 0.310 37 F C -1.679 173.979 175.800 -0.236 0.000 1.085 37 F CA -1.689 56.114 58.000 -0.329 0.000 0.945 37 F CB 0.708 39.174 39.000 -0.890 0.000 1.298 37 F HN -0.054 nan 8.300 nan 0.000 0.455 38 V N 4.830 124.676 119.914 -0.113 0.000 2.378 38 V HA 0.352 4.472 4.120 -0.000 0.000 0.288 38 V C -0.770 175.302 176.094 -0.037 0.000 1.016 38 V CA -0.667 61.551 62.300 -0.136 0.000 0.840 38 V CB 1.340 33.028 31.823 -0.224 0.000 0.994 38 V HN 0.801 nan 8.190 nan 0.000 0.431 39 L N 7.973 129.230 121.223 0.057 0.000 2.264 39 L HA 0.691 5.031 4.340 -0.000 0.000 0.289 39 L C -0.870 176.087 176.870 0.145 0.000 1.044 39 L CA 0.020 54.898 54.840 0.063 0.000 0.807 39 L CB 0.843 42.968 42.059 0.109 0.000 1.192 39 L HN 0.663 nan 8.230 nan 0.000 0.425 40 F N 2.555 122.436 119.950 -0.115 0.000 2.599 40 F HA 0.806 5.332 4.527 -0.000 0.000 0.311 40 F C -0.464 175.353 175.800 0.027 0.000 1.076 40 F CA -0.742 57.218 58.000 -0.066 0.000 0.937 40 F CB 1.512 40.357 39.000 -0.259 0.000 1.282 40 F HN 0.518 nan 8.300 nan 0.000 0.460 41 S N 0.994 116.809 115.700 0.191 0.000 2.677 41 S HA 0.803 5.273 4.470 -0.000 0.000 0.304 41 S C -1.422 173.405 174.600 0.378 0.000 1.108 41 S CA -0.546 57.753 58.200 0.165 0.000 0.944 41 S CB 1.860 65.138 63.200 0.129 0.000 1.127 41 S HN 1.239 nan 8.310 nan 0.000 0.511 42 H N -1.501 117.710 119.070 0.236 0.000 3.012 42 H HA 0.475 5.031 4.556 -0.000 0.000 0.367 42 H C -2.900 172.534 175.328 0.176 0.000 1.211 42 H CA -1.770 54.438 56.048 0.265 0.000 1.139 42 H CB 0.776 30.789 29.762 0.418 0.000 1.838 42 H HN 0.425 nan 8.280 nan 0.000 0.550 43 P HA -0.099 nan 4.420 nan 0.000 0.214 43 P C 0.254 177.571 177.300 0.027 0.000 1.169 43 P CA 2.229 65.364 63.100 0.058 0.000 0.908 43 P CB 0.375 32.096 31.700 0.036 0.000 0.791 44 A N -1.598 121.205 122.820 -0.028 0.000 2.601 44 A HA 0.455 4.775 4.320 -0.000 0.000 0.291 44 A C -1.367 176.073 177.584 -0.240 0.000 1.075 44 A CA -0.702 51.290 52.037 -0.075 0.000 0.671 44 A CB 0.439 19.408 19.000 -0.051 0.000 1.277 44 A HN -0.113 nan 8.150 nan 0.000 0.417 45 D N -0.210 119.947 120.400 -0.404 0.000 2.357 45 D HA 0.491 5.130 4.640 -0.000 0.000 0.242 45 D C 0.090 175.846 176.300 -0.907 0.000 1.153 45 D CA 0.606 53.887 54.000 -1.198 0.000 0.918 45 D CB -0.117 40.261 40.800 -0.702 0.000 1.181 45 D HN 0.543 nan 8.370 nan 0.000 0.435 46 F N -1.387 117.655 119.950 -1.513 0.000 3.039 46 F HA -0.237 4.289 4.527 -0.000 0.000 0.287 46 F C 0.411 175.953 175.800 -0.429 0.000 0.956 46 F CA 0.500 58.080 58.000 -0.699 0.000 0.971 46 F CB -2.109 36.623 39.000 -0.446 0.000 0.943 46 F HN 0.211 nan 8.300 nan 0.000 0.766 47 T N -2.525 111.864 114.554 -0.275 0.000 2.861 47 T HA 0.532 4.882 4.350 -0.000 0.000 0.287 47 T C -1.200 173.498 174.700 -0.003 0.000 1.003 47 T CA -1.628 60.407 62.100 -0.108 0.000 0.977 47 T CB 3.032 71.846 68.868 -0.092 0.000 0.996 47 T HN -0.144 nan 8.240 nan 0.000 0.448 48 P HA -0.140 nan 4.420 nan 0.000 0.213 48 P C 1.660 179.033 177.300 0.122 0.000 1.170 48 P CA 0.908 64.050 63.100 0.070 0.000 0.898 48 P CB -0.136 31.590 31.700 0.043 0.000 0.787 49 V N 0.669 120.650 119.914 0.113 0.000 2.332 49 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 49 V C 2.826 179.048 176.094 0.212 0.000 1.055 49 V CA 2.414 64.798 62.300 0.140 0.000 1.038 49 V CB -1.626 30.272 31.823 0.125 0.000 0.651 49 V HN 0.170 nan 8.190 nan 0.000 0.450 50 S N -0.297 115.553 115.700 0.249 0.000 2.383 50 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 50 S C 2.064 176.971 174.600 0.513 0.000 1.030 50 S CA 2.018 60.448 58.200 0.383 0.000 1.002 50 S CB -0.407 62.964 63.200 0.286 0.000 0.829 50 S HN 0.707 nan 8.310 nan 0.000 0.467 51 T N 1.854 116.665 114.554 0.428 0.000 2.812 51 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 51 T C 2.388 177.255 174.700 0.280 0.000 1.042 51 T CA 1.670 63.993 62.100 0.372 0.000 1.140 51 T CB -0.687 68.379 68.868 0.330 0.000 0.870 51 T HN 0.762 nan 8.240 nan 0.000 0.445 52 T N 1.001 115.695 114.554 0.234 0.000 2.833 52 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 52 T C 1.710 176.509 174.700 0.164 0.000 1.054 52 T CA 1.089 63.291 62.100 0.171 0.000 1.135 52 T CB -0.314 68.628 68.868 0.124 0.000 0.869 52 T HN 0.467 nan 8.240 nan 0.000 0.466 53 E N 0.247 120.585 120.200 0.229 0.000 2.046 53 E HA 0.025 4.375 4.350 -0.000 0.000 0.190 53 E C 1.810 178.586 176.600 0.293 0.000 0.982 53 E CA 0.909 57.425 56.400 0.193 0.000 0.800 53 E CB -0.277 29.577 29.700 0.256 0.000 0.756 53 E HN 0.489 nan 8.360 nan 0.000 0.449 54 F N 0.698 120.800 119.950 0.253 0.000 2.171 54 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 54 F C 2.270 178.191 175.800 0.201 0.000 1.090 54 F CA 0.726 58.903 58.000 0.294 0.000 1.293 54 F CB -0.383 38.607 39.000 -0.018 0.000 1.013 54 F HN -0.127 nan 8.300 nan 0.000 0.486 55 V N -1.542 118.529 119.914 0.261 0.000 2.427 55 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 55 V C 2.482 178.649 176.094 0.122 0.000 1.051 55 V CA 1.967 64.358 62.300 0.151 0.000 1.048 55 V CB -0.739 31.154 31.823 0.117 0.000 0.666 55 V HN 0.377 nan 8.190 nan 0.000 0.456 56 S N -0.726 115.017 115.700 0.072 0.000 2.368 56 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 56 S C 1.875 176.442 174.600 -0.055 0.000 1.029 56 S CA 1.375 59.545 58.200 -0.048 0.000 0.988 56 S CB -0.372 62.716 63.200 -0.187 0.000 0.838 56 S HN 0.520 nan 8.310 nan 0.000 0.462 57 F N 1.813 121.755 119.950 -0.014 0.000 2.134 57 F HA -0.002 4.524 4.527 -0.000 0.000 0.299 57 F C 2.607 178.537 175.800 0.215 0.000 1.097 57 F CA 0.960 58.949 58.000 -0.019 0.000 1.264 57 F CB -0.515 38.289 39.000 -0.328 0.000 1.001 57 F HN 0.286 nan 8.300 nan 0.000 0.479 58 A N 0.309 123.400 122.820 0.451 0.000 1.902 58 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 58 A C 2.253 179.991 177.584 0.256 0.000 1.181 58 A CA 1.449 53.688 52.037 0.337 0.000 0.623 58 A CB -0.576 18.519 19.000 0.159 0.000 0.818 58 A HN 0.288 nan 8.150 nan 0.000 0.443 59 R N -0.735 119.871 120.500 0.178 0.000 2.115 59 R HA -0.027 4.312 4.340 -0.000 0.000 0.230 59 R C 1.628 178.015 176.300 0.145 0.000 1.111 59 R CA 1.243 57.419 56.100 0.127 0.000 0.976 59 R CB -0.196 30.145 30.300 0.068 0.000 0.870 59 R HN 0.465 nan 8.270 nan 0.000 0.445 60 R N -0.621 119.986 120.500 0.179 0.000 2.359 60 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 60 R C 1.205 177.695 176.300 0.317 0.000 0.913 60 R CA -0.133 56.059 56.100 0.154 0.000 1.075 60 R CB 0.002 30.332 30.300 0.049 0.000 1.087 60 R HN 0.153 nan 8.270 nan 0.000 0.515 61 Y N 2.205 122.661 120.300 0.260 0.000 2.081 61 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 61 Y C 2.007 178.043 175.900 0.226 0.000 1.163 61 Y CA 1.877 60.156 58.100 0.298 0.000 1.135 61 Y CB 0.004 38.626 38.460 0.270 0.000 0.970 61 Y HN -0.055 nan 8.280 nan 0.000 0.498 62 E N 0.247 120.552 120.200 0.176 0.000 2.160 62 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 62 E C 1.842 178.436 176.600 -0.011 0.000 0.991 62 E CA 1.500 57.925 56.400 0.042 0.000 0.810 62 E CB -0.364 29.386 29.700 0.083 0.000 0.742 62 E HN 0.495 nan 8.360 nan 0.000 0.466 63 D N -1.004 119.390 120.400 -0.010 0.000 2.097 63 D HA -0.117 4.522 4.640 -0.000 0.000 0.197 63 D C 1.696 177.888 176.300 -0.179 0.000 0.984 63 D CA 0.780 54.722 54.000 -0.097 0.000 0.826 63 D CB -0.308 40.384 40.800 -0.181 0.000 0.973 63 D HN 0.225 nan 8.370 nan 0.000 0.460 64 F N 0.766 120.639 119.950 -0.128 0.000 2.171 64 F HA -0.168 4.358 4.527 -0.000 0.000 0.300 64 F C 2.625 178.313 175.800 -0.187 0.000 1.090 64 F CA 0.754 58.656 58.000 -0.162 0.000 1.293 64 F CB -0.125 38.782 39.000 -0.155 0.000 1.013 64 F HN -0.108 nan 8.300 nan 0.000 0.486 65 Q N 0.579 120.330 119.800 -0.082 0.000 2.030 65 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 65 Q C 2.198 178.164 176.000 -0.056 0.000 0.986 65 Q CA 1.780 57.503 55.803 -0.134 0.000 0.843 65 Q CB -0.225 28.399 28.738 -0.190 0.000 0.904 65 Q HN 0.259 nan 8.270 nan 0.000 0.420 66 R N -0.525 119.947 120.500 -0.047 0.000 2.127 66 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 66 R C 1.967 178.243 176.300 -0.040 0.000 1.134 66 R CA 1.167 57.248 56.100 -0.032 0.000 0.975 66 R CB -0.327 29.959 30.300 -0.023 0.000 0.865 66 R HN 0.291 nan 8.270 nan 0.000 0.447 67 L N -0.403 120.786 121.223 -0.058 0.000 2.554 67 L HA 0.138 4.477 4.340 -0.000 0.000 0.226 67 L C 0.965 177.775 176.870 -0.101 0.000 1.137 67 L CA 0.400 55.182 54.840 -0.098 0.000 0.863 67 L CB 0.030 42.004 42.059 -0.142 0.000 0.985 67 L HN 0.463 nan 8.230 nan 0.000 0.451 68 G N 0.703 109.483 108.800 -0.034 0.000 2.182 68 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.248 68 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.248 68 G C -0.139 174.801 174.900 0.066 0.000 1.042 68 G CA 0.038 45.147 45.100 0.015 0.000 0.775 68 G HN 0.118 nan 8.290 nan 0.000 0.501 69 V N 0.256 120.208 119.914 0.063 0.000 2.555 69 V HA 0.629 4.749 4.120 -0.000 0.000 0.302 69 V C -0.060 176.058 176.094 0.040 0.000 1.038 69 V CA -1.034 61.339 62.300 0.121 0.000 0.887 69 V CB 1.971 33.926 31.823 0.219 0.000 0.991 69 V HN 0.293 nan 8.190 nan 0.000 0.434 70 D N 2.477 122.865 120.400 -0.020 0.000 2.326 70 D HA 0.670 5.309 4.640 -0.000 0.000 0.248 70 D C -0.916 175.242 176.300 -0.236 0.000 1.001 70 D CA -0.286 53.660 54.000 -0.089 0.000 0.961 70 D CB 2.216 42.975 40.800 -0.069 0.000 1.183 70 D HN 0.310 nan 8.370 nan 0.000 0.502 71 L N 1.592 122.701 121.223 -0.190 0.000 2.342 71 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 71 L C -0.332 176.349 176.870 -0.315 0.000 1.008 71 L CA -0.866 53.713 54.840 -0.434 0.000 0.818 71 L CB 2.486 44.035 42.059 -0.850 0.000 1.296 71 L HN 0.267 nan 8.230 nan 0.000 0.427 72 I N 0.811 121.155 120.570 -0.376 0.000 2.651 72 I HA 0.471 4.640 4.170 -0.000 0.000 0.287 72 I C -0.210 175.592 176.117 -0.525 0.000 1.244 72 I CA -0.105 61.031 61.300 -0.273 0.000 1.061 72 I CB 1.698 39.594 38.000 -0.173 0.000 1.286 72 I HN 0.663 nan 8.210 nan 0.000 0.434 73 G N 6.209 114.680 108.800 -0.549 0.000 2.537 73 G HA2 0.747 4.707 3.960 -0.000 0.000 0.297 73 G HA3 0.747 4.707 3.960 -0.000 0.000 0.297 73 G C -1.439 173.263 174.900 -0.331 0.000 1.310 73 G CA -0.650 43.920 45.100 -0.883 0.000 1.027 73 G HN 0.710 nan 8.290 nan 0.000 0.505 74 L N -0.398 120.734 121.223 -0.153 0.000 2.643 74 L HA 0.574 4.913 4.340 -0.000 0.000 0.257 74 L C -0.500 176.318 176.870 -0.087 0.000 0.922 74 L CA -0.401 54.412 54.840 -0.045 0.000 0.909 74 L CB 1.738 43.760 42.059 -0.061 0.000 1.424 74 L HN 1.018 nan 8.230 nan 0.000 0.422 75 S N 1.856 117.518 115.700 -0.063 0.000 2.656 75 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 75 S C 0.370 174.964 174.600 -0.011 0.000 1.168 75 S CA -0.116 57.972 58.200 -0.185 0.000 0.817 75 S CB 1.374 64.323 63.200 -0.418 0.000 1.146 75 S HN 1.273 nan 8.310 nan 0.000 0.475 76 V N -1.746 118.142 119.914 -0.043 0.000 3.461 76 V HA 0.245 4.364 4.120 -0.000 0.000 0.267 76 V C 0.276 176.339 176.094 -0.052 0.000 1.186 76 V CA 0.505 62.772 62.300 -0.055 0.000 1.154 76 V CB -1.208 30.534 31.823 -0.135 0.000 0.802 76 V HN 0.724 nan 8.190 nan 0.000 0.474 77 D N 1.487 121.873 120.400 -0.024 0.000 2.371 77 D HA 0.317 4.957 4.640 -0.000 0.000 0.242 77 D C 0.497 176.623 176.300 -0.290 0.000 1.218 77 D CA 0.354 54.299 54.000 -0.091 0.000 0.945 77 D CB 1.402 42.188 40.800 -0.024 0.000 1.137 77 D HN 0.399 nan 8.370 nan 0.000 0.464 78 S N -0.577 114.973 115.700 -0.251 0.000 2.681 78 S HA 0.136 4.606 4.470 -0.000 0.000 0.270 78 S C 1.825 176.110 174.600 -0.524 0.000 1.209 78 S CA -0.802 57.235 58.200 -0.271 0.000 0.988 78 S CB 1.369 64.576 63.200 0.011 0.000 1.006 78 S HN 0.371 nan 8.310 nan 0.000 0.558 79 V N -0.941 118.687 119.914 -0.477 0.000 2.490 79 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 79 V C 1.492 177.382 176.094 -0.340 0.000 1.061 79 V CA 1.700 63.744 62.300 -0.427 0.000 1.064 79 V CB -1.400 30.131 31.823 -0.486 0.000 0.670 79 V HN 0.778 nan 8.190 nan 0.000 0.461 80 F N 1.618 121.565 119.950 -0.005 0.000 2.146 80 F HA -0.061 4.465 4.527 -0.000 0.000 0.298 80 F C 2.802 178.669 175.800 0.112 0.000 1.096 80 F CA 1.750 59.782 58.000 0.053 0.000 1.275 80 F CB -0.850 38.171 39.000 0.034 0.000 1.008 80 F HN 0.072 nan 8.300 nan 0.000 0.480 81 S N -1.116 114.730 115.700 0.243 0.000 2.383 81 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 81 S C 1.763 176.580 174.600 0.362 0.000 1.026 81 S CA 1.056 59.444 58.200 0.313 0.000 0.981 81 S CB -0.464 62.869 63.200 0.222 0.000 0.818 81 S HN 0.348 nan 8.310 nan 0.000 0.472 82 H N 1.500 120.681 119.070 0.185 0.000 2.319 82 H HA 0.033 4.588 4.556 -0.000 0.000 0.299 82 H C 2.086 177.502 175.328 0.146 0.000 1.092 82 H CA 1.124 57.280 56.048 0.180 0.000 1.302 82 H CB -0.681 29.140 29.762 0.098 0.000 1.373 82 H HN 0.361 nan 8.280 nan 0.000 0.497 83 I N 0.304 121.026 120.570 0.253 0.000 2.315 83 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 83 I C 2.223 178.462 176.117 0.203 0.000 1.117 83 I CA 0.909 62.312 61.300 0.172 0.000 1.404 83 I CB -0.100 37.981 38.000 0.135 0.000 1.071 83 I HN 0.072 nan 8.210 nan 0.000 0.419 84 K N 0.051 120.631 120.400 0.299 0.000 2.057 84 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 84 K C 1.770 178.637 176.600 0.444 0.000 1.050 84 K CA 1.256 57.773 56.287 0.384 0.000 0.935 84 K CB -0.692 32.092 32.500 0.474 0.000 0.715 84 K HN 0.396 nan 8.250 nan 0.000 0.439 85 W N 2.691 124.016 121.300 0.041 0.000 2.358 85 W HA -0.130 4.530 4.660 -0.000 0.000 0.303 85 W C 1.708 178.137 176.519 -0.150 0.000 1.208 85 W CA 1.371 58.425 57.345 -0.485 0.000 1.274 85 W CB -0.181 28.760 29.460 -0.865 0.000 1.138 85 W HN -0.001 nan 8.180 nan 0.000 0.515 86 K N -0.079 120.226 120.400 -0.158 0.000 2.148 86 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 86 K C 1.924 178.460 176.600 -0.106 0.000 1.050 86 K CA 1.715 57.831 56.287 -0.286 0.000 0.942 86 K CB -0.238 32.139 32.500 -0.204 0.000 0.724 86 K HN 0.242 nan 8.250 nan 0.000 0.446 87 E N -0.409 119.814 120.200 0.038 0.000 2.106 87 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 87 E C 1.671 178.328 176.600 0.094 0.000 0.984 87 E CA 0.951 57.388 56.400 0.060 0.000 0.806 87 E CB -0.106 29.666 29.700 0.119 0.000 0.750 87 E HN 0.392 nan 8.360 nan 0.000 0.458 88 W N 1.609 122.954 121.300 0.074 0.000 2.338 88 W HA -0.180 4.480 4.660 -0.000 0.000 0.304 88 W C 1.806 178.405 176.519 0.133 0.000 1.212 88 W CA 1.455 58.929 57.345 0.215 0.000 1.264 88 W CB -0.112 29.554 29.460 0.344 0.000 1.142 88 W HN -0.059 nan 8.180 nan 0.000 0.512 89 I N 0.210 120.923 120.570 0.238 0.000 2.179 89 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 89 I C 2.448 178.477 176.117 -0.146 0.000 1.088 89 I CA 2.004 63.334 61.300 0.050 0.000 1.357 89 I CB -0.829 37.092 38.000 -0.131 0.000 1.051 89 I HN 0.081 nan 8.210 nan 0.000 0.409 90 E N 1.035 121.146 120.200 -0.147 0.000 2.110 90 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 90 E C 2.316 178.787 176.600 -0.214 0.000 0.988 90 E CA 1.159 57.467 56.400 -0.154 0.000 0.804 90 E CB 0.102 29.727 29.700 -0.124 0.000 0.745 90 E HN 0.241 nan 8.360 nan 0.000 0.458 91 R N -0.819 119.497 120.500 -0.307 0.000 2.073 91 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 91 R C 2.117 178.020 176.300 -0.661 0.000 1.120 91 R CA 1.497 57.314 56.100 -0.472 0.000 0.967 91 R CB 0.067 30.026 30.300 -0.568 0.000 0.862 91 R HN 0.300 nan 8.270 nan 0.000 0.436 92 H N -1.364 117.364 119.070 -0.570 0.000 2.553 92 H HA 0.130 4.686 4.556 -0.000 0.000 0.276 92 H C 1.220 176.333 175.328 -0.357 0.000 0.979 92 H CA 0.667 56.360 56.048 -0.591 0.000 1.268 92 H CB 0.797 29.855 29.762 -1.173 0.000 1.450 92 H HN 0.149 nan 8.280 nan 0.000 0.527 93 I N -0.681 119.772 120.570 -0.195 0.000 4.035 93 I HA 0.159 4.329 4.170 -0.000 0.000 0.321 93 I C 1.462 177.539 176.117 -0.067 0.000 1.289 93 I CA 0.841 62.104 61.300 -0.062 0.000 1.236 93 I CB -0.294 37.714 38.000 0.014 0.000 1.076 93 I HN 0.277 nan 8.210 nan 0.000 0.418 94 G N 1.966 110.699 108.800 -0.112 0.000 2.147 94 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.244 94 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.244 94 G C 0.095 174.955 174.900 -0.067 0.000 1.005 94 G CA 0.249 45.293 45.100 -0.093 0.000 0.713 94 G HN 0.181 nan 8.290 nan 0.000 0.515 95 V N 0.357 120.230 119.914 -0.068 0.000 2.487 95 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 95 V C 0.573 176.616 176.094 -0.085 0.000 1.028 95 V CA -1.021 61.248 62.300 -0.052 0.000 0.860 95 V CB 1.826 33.637 31.823 -0.020 0.000 0.991 95 V HN 0.416 nan 8.190 nan 0.000 0.427 96 R N 4.736 125.185 120.500 -0.084 0.000 2.229 96 R HA 0.463 4.803 4.340 -0.000 0.000 0.328 96 R C -0.811 175.386 176.300 -0.172 0.000 1.009 96 R CA -0.742 55.286 56.100 -0.120 0.000 0.864 96 R CB 0.769 31.013 30.300 -0.093 0.000 1.085 96 R HN 0.561 nan 8.270 nan 0.000 0.453 97 I N 8.300 128.714 120.570 -0.260 0.000 2.363 97 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 97 I C -1.303 174.524 176.117 -0.483 0.000 1.075 97 I CA -2.502 58.525 61.300 -0.455 0.000 1.333 97 I CB 0.956 38.631 38.000 -0.541 0.000 1.415 97 I HN 0.576 nan 8.210 nan 0.000 0.502 98 P HA 0.040 nan 4.420 nan 0.000 0.255 98 P C -0.080 177.064 177.300 -0.260 0.000 1.248 98 P CA 0.384 63.264 63.100 -0.368 0.000 0.807 98 P CB 0.152 31.599 31.700 -0.423 0.000 1.150 99 F N -0.668 119.127 119.950 -0.258 0.000 2.497 99 F HA 0.840 5.367 4.527 -0.000 0.000 0.331 99 F C -2.858 172.696 175.800 -0.411 0.000 1.060 99 F CA -3.894 53.973 58.000 -0.222 0.000 0.989 99 F CB -0.752 38.136 39.000 -0.186 0.000 1.245 99 F HN -0.375 nan 8.300 nan 0.000 0.486 100 P HA 0.268 nan 4.420 nan 0.000 0.274 100 P C -0.891 176.310 177.300 -0.166 0.000 1.231 100 P CA -0.189 62.544 63.100 -0.612 0.000 0.790 100 P CB 0.859 32.264 31.700 -0.491 0.000 0.951 101 I N 2.504 122.981 120.570 -0.155 0.000 2.447 101 I HA 0.341 4.510 4.170 -0.000 0.000 0.287 101 I C 0.376 176.469 176.117 -0.039 0.000 1.023 101 I CA -1.143 60.085 61.300 -0.120 0.000 1.083 101 I CB 0.915 38.699 38.000 -0.359 0.000 1.245 101 I HN 0.284 nan 8.210 nan 0.000 0.434 102 I N 4.510 125.070 120.570 -0.016 0.000 2.588 102 I HA 0.248 4.417 4.170 -0.000 0.000 0.283 102 I C 0.846 177.095 176.117 0.220 0.000 1.119 102 I CA -0.053 61.278 61.300 0.051 0.000 1.419 102 I CB 0.963 38.965 38.000 0.003 0.000 1.394 102 I HN 0.714 nan 8.210 nan 0.000 0.562 103 A N 4.594 127.520 122.820 0.176 0.000 2.444 103 A HA 0.278 4.598 4.320 -0.000 0.000 0.332 103 A C -0.218 177.378 177.584 0.021 0.000 1.430 103 A CA -0.381 51.718 52.037 0.103 0.000 0.975 103 A CB -0.018 18.924 19.000 -0.097 0.000 1.147 103 A HN 0.719 nan 8.150 nan 0.000 0.524 104 D N 3.426 123.842 120.400 0.028 0.000 2.973 104 D HA 0.340 4.980 4.640 -0.000 0.000 0.263 104 D C -2.508 173.777 176.300 -0.026 0.000 1.266 104 D CA -1.737 52.261 54.000 -0.003 0.000 0.975 104 D CB 0.314 41.117 40.800 0.003 0.000 1.032 104 D HN 0.235 nan 8.370 nan 0.000 0.510 105 P HA 0.096 nan 4.420 nan 0.000 0.272 105 P C 0.055 177.333 177.300 -0.036 0.000 1.223 105 P CA 0.028 63.102 63.100 -0.043 0.000 0.784 105 P CB 0.807 32.486 31.700 -0.035 0.000 0.923 106 Q N 0.783 120.557 119.800 -0.043 0.000 2.301 106 Q HA -0.197 4.143 4.340 -0.000 0.000 0.163 106 Q C 1.100 177.081 176.000 -0.033 0.000 0.576 106 Q CA 1.707 57.489 55.803 -0.035 0.000 1.368 106 Q CB -2.753 25.970 28.738 -0.024 0.000 1.325 106 Q HN 0.966 nan 8.270 nan 0.000 0.946 107 G N -0.232 108.548 108.800 -0.034 0.000 2.283 107 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.280 107 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.280 107 G C 0.804 175.696 174.900 -0.013 0.000 1.029 107 G CA 1.485 46.571 45.100 -0.023 0.000 0.840 107 G HN 0.413 nan 8.290 nan 0.000 0.505 108 T N -0.263 114.282 114.554 -0.015 0.000 2.674 108 T HA -0.128 4.221 4.350 -0.000 0.000 0.265 108 T C 2.653 177.343 174.700 -0.016 0.000 1.039 108 T CA 1.846 63.937 62.100 -0.015 0.000 1.150 108 T CB -0.149 68.710 68.868 -0.016 0.000 0.864 108 T HN 0.336 nan 8.240 nan 0.000 0.427 109 V N 1.732 121.638 119.914 -0.014 0.000 2.407 109 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 109 V C 2.864 178.951 176.094 -0.012 0.000 1.055 109 V CA 1.579 63.868 62.300 -0.018 0.000 1.049 109 V CB -1.244 30.576 31.823 -0.005 0.000 0.662 109 V HN 0.519 nan 8.190 nan 0.000 0.455 110 A N -0.216 122.611 122.820 0.011 0.000 1.933 110 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 110 A C 2.409 180.031 177.584 0.062 0.000 1.175 110 A CA 1.927 53.993 52.037 0.048 0.000 0.628 110 A CB -0.494 18.535 19.000 0.047 0.000 0.814 110 A HN 0.474 nan 8.150 nan 0.000 0.444 111 R N -1.280 119.238 120.500 0.029 0.000 2.115 111 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 111 R C 2.404 178.713 176.300 0.015 0.000 1.100 111 R CA 1.041 57.157 56.100 0.027 0.000 0.980 111 R CB -0.152 30.153 30.300 0.007 0.000 0.875 111 R HN 0.491 nan 8.270 nan 0.000 0.445 112 R N 0.181 120.671 120.500 -0.015 0.000 2.189 112 R HA 0.018 4.357 4.340 -0.000 0.000 0.218 112 R C 1.241 177.513 176.300 -0.047 0.000 1.074 112 R CA 0.814 56.885 56.100 -0.049 0.000 0.991 112 R CB 0.187 30.429 30.300 -0.097 0.000 0.883 112 R HN 0.211 nan 8.270 nan 0.000 0.457 113 L N -0.638 120.577 121.223 -0.012 0.000 2.640 113 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 113 L C 0.808 177.885 176.870 0.344 0.000 1.123 113 L CA 0.209 55.093 54.840 0.073 0.000 0.900 113 L CB 0.597 42.562 42.059 -0.156 0.000 1.146 113 L HN 0.319 nan 8.230 nan 0.000 0.484 114 G N 1.183 110.114 108.800 0.218 0.000 2.323 114 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.292 114 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.292 114 G C 0.631 175.769 174.900 0.397 0.000 1.040 114 G CA 0.256 45.490 45.100 0.223 0.000 0.942 114 G HN 0.389 nan 8.290 nan 0.000 0.506 115 L N -1.216 120.232 121.223 0.374 0.000 2.591 115 L HA 0.311 4.651 4.340 -0.000 0.000 0.228 115 L C 1.308 178.387 176.870 0.347 0.000 1.133 115 L CA 0.204 55.290 54.840 0.410 0.000 0.880 115 L CB 0.107 42.346 42.059 0.301 0.000 1.033 115 L HN 0.269 nan 8.230 nan 0.000 0.450 116 L N 0.118 121.531 121.223 0.316 0.000 2.262 116 L HA 0.326 4.666 4.340 -0.000 0.000 0.288 116 L C 0.048 177.113 176.870 0.325 0.000 1.035 116 L CA -0.219 54.772 54.840 0.251 0.000 0.820 116 L CB 0.730 42.865 42.059 0.126 0.000 1.204 116 L HN 0.148 nan 8.230 nan 0.000 0.424 117 H N 1.141 120.247 119.070 0.060 0.000 2.748 117 H HA 0.330 4.886 4.556 -0.000 0.000 0.315 117 H C 0.779 176.124 175.328 0.028 0.000 1.429 117 H CA -0.588 55.479 56.048 0.030 0.000 1.444 117 H CB 1.740 31.520 29.762 0.031 0.000 1.827 117 H HN 0.667 nan 8.280 nan 0.000 0.754 118 A N 0.379 123.279 122.820 0.134 0.000 1.972 118 A HA -0.170 4.149 4.320 -0.000 0.000 0.219 118 A C 1.987 179.621 177.584 0.085 0.000 1.169 118 A CA 1.546 53.628 52.037 0.075 0.000 0.635 118 A CB -0.589 18.435 19.000 0.041 0.000 0.810 118 A HN 0.792 nan 8.150 nan 0.000 0.446 119 E N -0.252 120.014 120.200 0.110 0.000 2.035 119 E HA -0.149 4.201 4.350 -0.000 0.000 0.204 119 E C 0.674 177.323 176.600 0.081 0.000 1.025 119 E CA 1.376 57.827 56.400 0.085 0.000 0.835 119 E CB -0.060 29.692 29.700 0.086 0.000 0.764 119 E HN 0.452 nan 8.360 nan 0.000 0.457 120 S N -2.254 113.507 115.700 0.103 0.000 2.532 120 S HA 0.492 4.962 4.470 -0.000 0.000 0.299 120 S C 0.015 174.679 174.600 0.106 0.000 1.105 120 S CA -0.176 58.090 58.200 0.110 0.000 1.018 120 S CB 1.782 65.070 63.200 0.147 0.000 1.021 120 S HN 0.240 nan 8.310 nan 0.000 0.483 121 A N 3.052 125.921 122.820 0.081 0.000 2.123 121 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 121 A C 1.869 179.471 177.584 0.030 0.000 1.152 121 A CA 1.435 53.504 52.037 0.053 0.000 0.728 121 A CB -0.651 18.369 19.000 0.035 0.000 0.814 121 A HN 0.970 nan 8.150 nan 0.000 0.464 122 T N -3.963 110.610 114.554 0.032 0.000 3.023 122 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 122 T C 0.624 175.164 174.700 -0.265 0.000 1.050 122 T CA 0.081 62.120 62.100 -0.101 0.000 1.088 122 T CB -0.178 68.619 68.868 -0.118 0.000 0.946 122 T HN 0.470 nan 8.240 nan 0.000 0.480 123 H N 1.956 121.037 119.070 0.019 0.000 2.569 123 H HA 0.471 5.027 4.556 -0.000 0.000 0.357 123 H C 0.010 175.358 175.328 0.033 0.000 1.153 123 H CA -0.494 55.561 56.048 0.011 0.000 1.193 123 H CB 1.952 31.714 29.762 -0.000 0.000 1.602 123 H HN 0.332 nan 8.280 nan 0.000 0.523 124 T N -0.669 113.965 114.554 0.133 0.000 2.899 124 T HA 0.344 4.694 4.350 -0.000 0.000 0.295 124 T C 1.051 175.822 174.700 0.120 0.000 1.033 124 T CA -0.774 61.399 62.100 0.122 0.000 1.084 124 T CB 0.678 69.609 68.868 0.105 0.000 0.979 124 T HN 0.391 nan 8.240 nan 0.000 0.532 125 V N 1.078 121.045 119.914 0.090 0.000 3.751 125 V HA 0.482 4.602 4.120 -0.000 0.000 0.274 125 V C 0.654 176.832 176.094 0.140 0.000 0.960 125 V CA -1.133 61.205 62.300 0.063 0.000 0.960 125 V CB -0.214 31.542 31.823 -0.112 0.000 1.244 125 V HN 0.908 nan 8.190 nan 0.000 0.417 126 R N 0.857 121.458 120.500 0.170 0.000 3.570 126 R HA 0.476 4.816 4.340 -0.000 0.000 0.233 126 R C 0.350 176.762 176.300 0.187 0.000 1.492 126 R CA 0.184 56.417 56.100 0.222 0.000 1.504 126 R CB 0.323 30.764 30.300 0.235 0.000 1.314 126 R HN 0.994 nan 8.270 nan 0.000 0.687 127 G N 0.362 109.256 108.800 0.157 0.000 2.476 127 G HA2 0.430 4.389 3.960 -0.000 0.000 0.286 127 G HA3 0.430 4.389 3.960 -0.000 0.000 0.286 127 G C -0.639 174.294 174.900 0.054 0.000 1.177 127 G CA -0.268 44.821 45.100 -0.020 0.000 0.870 127 G HN 0.185 nan 8.290 nan 0.000 0.528 128 V N 0.982 120.801 119.914 -0.160 0.000 2.569 128 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 128 V C -1.288 174.698 176.094 -0.181 0.000 1.044 128 V CA -0.620 61.674 62.300 -0.010 0.000 0.874 128 V CB 1.466 33.280 31.823 -0.015 0.000 1.002 128 V HN 0.577 nan 8.190 nan 0.000 0.424 129 F N 4.704 124.635 119.950 -0.031 0.000 2.449 129 F HA 0.618 5.145 4.527 -0.000 0.000 0.342 129 F C 0.137 175.859 175.800 -0.130 0.000 1.127 129 F CA -0.684 57.296 58.000 -0.034 0.000 0.975 129 F CB 1.608 40.663 39.000 0.091 0.000 1.146 129 F HN 0.244 nan 8.300 nan 0.000 0.444 130 I N 4.753 125.323 120.570 0.000 0.000 2.312 130 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 130 I C -0.877 175.108 176.117 -0.220 0.000 1.008 130 I CA -0.752 60.506 61.300 -0.071 0.000 1.226 130 I CB 1.155 39.188 38.000 0.054 0.000 1.371 130 I HN 0.189 nan 8.210 nan 0.000 0.468 131 V N 5.260 124.856 119.914 -0.530 0.000 2.487 131 V HA 0.232 4.352 4.120 -0.000 0.000 0.298 131 V C -0.289 175.300 176.094 -0.841 0.000 1.028 131 V CA -0.890 60.986 62.300 -0.706 0.000 0.860 131 V CB 1.806 32.958 31.823 -1.118 0.000 0.991 131 V HN 0.775 nan 8.190 nan 0.000 0.427 132 D N 4.155 123.915 120.400 -1.066 0.000 2.414 132 D HA 0.319 4.959 4.640 -0.000 0.000 0.251 132 D C 1.261 177.032 176.300 -0.883 0.000 1.252 132 D CA 0.057 52.973 54.000 -1.806 0.000 0.999 132 D CB 0.986 40.820 40.800 -1.610 0.000 1.093 132 D HN 0.534 nan 8.370 nan 0.000 0.515 133 A N -0.397 121.991 122.820 -0.720 0.000 2.178 133 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 133 A C 1.829 179.372 177.584 -0.068 0.000 1.157 133 A CA 0.845 52.811 52.037 -0.118 0.000 0.689 133 A CB -0.573 18.500 19.000 0.122 0.000 0.787 133 A HN 0.529 nan 8.150 nan 0.000 0.465 134 R N -1.481 118.932 120.500 -0.145 0.000 2.334 134 R HA 0.249 4.589 4.340 -0.000 0.000 0.216 134 R C 1.157 177.433 176.300 -0.040 0.000 0.905 134 R CA 0.465 56.527 56.100 -0.062 0.000 1.064 134 R CB 0.070 30.331 30.300 -0.065 0.000 1.046 134 R HN 0.599 nan 8.270 nan 0.000 0.508 135 G N 1.103 109.866 108.800 -0.063 0.000 2.143 135 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.248 135 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.248 135 G C 0.065 174.967 174.900 0.003 0.000 0.991 135 G CA 0.029 45.146 45.100 0.028 0.000 0.689 135 G HN 0.140 nan 8.290 nan 0.000 0.522 136 V N 1.528 121.378 119.914 -0.108 0.000 2.439 136 V HA 0.486 4.606 4.120 -0.000 0.000 0.282 136 V C 1.173 177.196 176.094 -0.118 0.000 1.039 136 V CA -0.832 61.422 62.300 -0.076 0.000 0.913 136 V CB 1.659 33.427 31.823 -0.091 0.000 0.983 136 V HN 0.312 nan 8.190 nan 0.000 0.460 137 I N 5.968 126.536 120.570 -0.003 0.000 2.598 137 I HA 0.159 4.328 4.170 -0.000 0.000 0.284 137 I C 1.250 177.347 176.117 -0.033 0.000 1.140 137 I CA 0.064 61.379 61.300 0.025 0.000 1.420 137 I CB 0.481 38.582 38.000 0.168 0.000 1.387 137 I HN 0.624 nan 8.210 nan 0.000 0.553 138 R N 3.310 123.767 120.500 -0.073 0.000 2.279 138 R HA 0.297 4.637 4.340 -0.000 0.000 0.195 138 R C -0.091 176.208 176.300 -0.002 0.000 0.905 138 R CA 0.361 56.432 56.100 -0.048 0.000 1.044 138 R CB 0.530 30.784 30.300 -0.077 0.000 1.056 138 R HN 0.556 nan 8.270 nan 0.000 0.535 139 T N 0.711 115.260 114.554 -0.009 0.000 2.957 139 T HA 0.533 4.882 4.350 -0.000 0.000 0.336 139 T C -1.045 173.597 174.700 -0.097 0.000 1.462 139 T CA -0.537 61.551 62.100 -0.019 0.000 1.073 139 T CB 2.429 71.305 68.868 0.013 0.000 1.319 139 T HN -0.122 nan 8.240 nan 0.000 0.485 140 M N 3.240 122.757 119.600 -0.138 0.000 2.267 140 M HA 0.551 5.030 4.480 -0.000 0.000 0.289 140 M C -1.583 174.564 176.300 -0.256 0.000 1.043 140 M CA -0.635 54.455 55.300 -0.350 0.000 0.928 140 M CB 2.034 34.413 32.600 -0.369 0.000 1.613 140 M HN 0.294 nan 8.290 nan 0.000 0.450 141 L N 2.837 123.841 121.223 -0.365 0.000 2.365 141 L HA 0.608 4.948 4.340 -0.000 0.000 0.273 141 L C -1.572 175.127 176.870 -0.285 0.000 1.000 141 L CA -0.808 53.960 54.840 -0.120 0.000 0.819 141 L CB 1.726 43.838 42.059 0.088 0.000 1.284 141 L HN 0.581 nan 8.230 nan 0.000 0.418 142 Y N 1.696 122.058 120.300 0.105 0.000 2.447 142 Y HA 0.456 5.006 4.550 -0.000 0.000 0.325 142 Y C -0.607 175.360 175.900 0.111 0.000 0.976 142 Y CA -0.556 57.600 58.100 0.093 0.000 1.280 142 Y CB 0.943 39.435 38.460 0.054 0.000 1.104 142 Y HN 0.317 nan 8.280 nan 0.000 0.486 143 Y N 4.848 125.196 120.300 0.080 0.000 2.403 143 Y HA 0.454 5.004 4.550 -0.000 0.000 0.323 143 Y C -1.933 174.004 175.900 0.061 0.000 1.226 143 Y CA -2.481 55.660 58.100 0.069 0.000 1.235 143 Y CB 0.994 39.490 38.460 0.060 0.000 1.248 143 Y HN 0.336 nan 8.280 nan 0.000 0.489 144 P HA 0.124 nan 4.420 nan 0.000 0.297 144 P C 0.244 177.626 177.300 0.137 0.000 1.307 144 P CA -0.279 62.891 63.100 0.116 0.000 0.773 144 P CB 1.028 32.773 31.700 0.074 0.000 1.265 145 M N -0.019 119.640 119.600 0.099 0.000 2.132 145 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 145 M C 1.684 178.041 176.300 0.094 0.000 1.065 145 M CA 1.885 57.241 55.300 0.095 0.000 1.122 145 M CB -1.416 31.220 32.600 0.061 0.000 1.365 145 M HN 0.454 nan 8.290 nan 0.000 0.411 146 E N 0.612 120.862 120.200 0.082 0.000 2.502 146 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 146 E C 0.385 177.041 176.600 0.093 0.000 1.062 146 E CA 0.209 56.654 56.400 0.074 0.000 0.867 146 E CB 0.008 29.740 29.700 0.053 0.000 0.888 146 E HN 0.420 nan 8.360 nan 0.000 0.510 147 L N 1.385 122.688 121.223 0.133 0.000 2.372 147 L HA 0.508 4.847 4.340 -0.000 0.000 0.274 147 L C 0.011 177.003 176.870 0.203 0.000 0.988 147 L CA -0.752 54.191 54.840 0.171 0.000 0.833 147 L CB 1.764 43.946 42.059 0.204 0.000 1.236 147 L HN 0.050 nan 8.230 nan 0.000 0.410 148 G N 3.732 112.611 108.800 0.132 0.000 2.503 148 G HA2 0.359 4.319 3.960 -0.000 0.000 0.257 148 G HA3 0.359 4.319 3.960 -0.000 0.000 0.257 148 G C -0.109 174.777 174.900 -0.023 0.000 1.214 148 G CA -0.438 44.702 45.100 0.066 0.000 0.839 148 G HN 0.644 nan 8.290 nan 0.000 0.559 149 R N -0.337 120.025 120.500 -0.229 0.000 2.726 149 R HA 0.284 4.624 4.340 -0.000 0.000 0.272 149 R C 0.015 176.128 176.300 -0.311 0.000 1.097 149 R CA -0.492 55.285 56.100 -0.539 0.000 1.198 149 R CB 0.693 30.616 30.300 -0.628 0.000 1.114 149 R HN 0.320 nan 8.270 nan 0.000 0.550 150 L N 2.967 124.016 121.223 -0.290 0.000 2.321 150 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 150 L C 0.682 177.400 176.870 -0.254 0.000 1.050 150 L CA -0.295 54.440 54.840 -0.176 0.000 0.893 150 L CB 1.335 43.362 42.059 -0.053 0.000 1.272 150 L HN 0.602 nan 8.230 nan 0.000 0.435 151 V N 2.598 122.294 119.914 -0.363 0.000 2.469 151 V HA -0.232 3.887 4.120 -0.000 0.000 0.251 151 V C 1.827 177.737 176.094 -0.306 0.000 1.064 151 V CA 1.571 63.587 62.300 -0.473 0.000 1.066 151 V CB -0.424 30.951 31.823 -0.747 0.000 0.667 151 V HN 0.715 nan 8.190 nan 0.000 0.461 152 D N -0.035 120.218 120.400 -0.244 0.000 2.178 152 D HA -0.172 4.468 4.640 -0.000 0.000 0.202 152 D C 2.196 178.381 176.300 -0.192 0.000 0.974 152 D CA 1.384 55.243 54.000 -0.234 0.000 0.841 152 D CB 0.042 40.769 40.800 -0.122 0.000 0.953 152 D HN 0.559 nan 8.370 nan 0.000 0.478 153 E N 1.175 121.305 120.200 -0.116 0.000 2.150 153 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 153 E C 2.075 178.642 176.600 -0.055 0.000 0.985 153 E CA 0.612 56.983 56.400 -0.050 0.000 0.814 153 E CB -0.369 29.327 29.700 -0.007 0.000 0.752 153 E HN 0.293 nan 8.360 nan 0.000 0.466 154 I N 0.114 120.639 120.570 -0.075 0.000 2.394 154 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 154 I C 2.144 178.241 176.117 -0.033 0.000 1.136 154 I CA 0.759 62.064 61.300 0.009 0.000 1.425 154 I CB -0.178 37.883 38.000 0.101 0.000 1.079 154 I HN 0.178 nan 8.210 nan 0.000 0.425 155 L N 0.129 121.172 121.223 -0.300 0.000 2.109 155 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 155 L C 2.753 179.373 176.870 -0.417 0.000 1.086 155 L CA 0.981 55.397 54.840 -0.705 0.000 0.760 155 L CB -0.454 40.712 42.059 -1.489 0.000 0.910 155 L HN 0.181 nan 8.230 nan 0.000 0.437 156 R N 0.629 121.028 120.500 -0.169 0.000 2.092 156 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 156 R C 2.264 178.625 176.300 0.101 0.000 1.119 156 R CA 1.324 57.502 56.100 0.129 0.000 0.970 156 R CB -0.160 30.227 30.300 0.146 0.000 0.864 156 R HN 0.294 nan 8.270 nan 0.000 0.440 157 I N 0.722 121.316 120.570 0.041 0.000 2.142 157 I HA -0.275 3.894 4.170 -0.000 0.000 0.240 157 I C 2.430 178.569 176.117 0.036 0.000 1.078 157 I CA 1.456 62.789 61.300 0.055 0.000 1.343 157 I CB -0.344 37.694 38.000 0.062 0.000 1.046 157 I HN 0.130 nan 8.210 nan 0.000 0.405 158 V N -1.196 118.717 119.914 -0.002 0.000 2.343 158 V HA -0.240 3.879 4.120 -0.000 0.000 0.247 158 V C 2.551 178.498 176.094 -0.245 0.000 1.051 158 V CA 1.611 63.833 62.300 -0.130 0.000 1.036 158 V CB -0.886 30.849 31.823 -0.148 0.000 0.654 158 V HN 0.295 nan 8.190 nan 0.000 0.451 159 K N 1.308 121.647 120.400 -0.101 0.000 2.032 159 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 159 K C 2.344 178.916 176.600 -0.047 0.000 1.048 159 K CA 2.088 58.361 56.287 -0.024 0.000 0.927 159 K CB -0.975 31.661 32.500 0.227 0.000 0.712 159 K HN 0.602 nan 8.250 nan 0.000 0.441 160 A N 1.204 124.021 122.820 -0.005 0.000 1.883 160 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 160 A C 2.164 179.648 177.584 -0.167 0.000 1.186 160 A CA 1.304 53.252 52.037 -0.148 0.000 0.624 160 A CB -0.515 18.455 19.000 -0.050 0.000 0.822 160 A HN 0.238 nan 8.150 nan 0.000 0.444 161 L N -0.153 121.031 121.223 -0.066 0.000 2.046 161 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 161 L C 2.360 179.236 176.870 0.010 0.000 1.077 161 L CA 2.011 56.869 54.840 0.031 0.000 0.747 161 L CB -1.018 41.185 42.059 0.240 0.000 0.896 161 L HN 0.391 nan 8.230 nan 0.000 0.432 162 K N -0.787 119.532 120.400 -0.136 0.000 2.026 162 K HA -0.149 4.170 4.320 -0.000 0.000 0.208 162 K C 2.101 178.653 176.600 -0.081 0.000 1.048 162 K CA 1.141 57.345 56.287 -0.137 0.000 0.929 162 K CB -0.266 32.047 32.500 -0.310 0.000 0.713 162 K HN 0.239 nan 8.250 nan 0.000 0.439 163 L N -0.032 121.114 121.223 -0.128 0.000 2.046 163 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 163 L C 2.553 179.342 176.870 -0.134 0.000 1.077 163 L CA 1.330 56.089 54.840 -0.135 0.000 0.747 163 L CB -0.883 41.042 42.059 -0.224 0.000 0.896 163 L HN 0.377 nan 8.230 nan 0.000 0.432 164 G N -0.173 108.532 108.800 -0.157 0.000 2.446 164 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.217 164 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.217 164 G C 1.124 175.996 174.900 -0.047 0.000 1.168 164 G CA 0.986 46.012 45.100 -0.123 0.000 0.771 164 G HN 0.284 nan 8.290 nan 0.000 0.551 165 D N 0.660 121.062 120.400 0.003 0.000 2.084 165 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 165 D C 3.061 179.378 176.300 0.028 0.000 0.990 165 D CA 1.796 55.822 54.000 0.042 0.000 0.826 165 D CB -0.459 40.411 40.800 0.117 0.000 0.971 165 D HN 0.447 nan 8.370 nan 0.000 0.453 166 S N -0.055 115.655 115.700 0.018 0.000 2.371 166 S HA -0.089 4.380 4.470 -0.000 0.000 0.224 166 S C 1.735 176.339 174.600 0.007 0.000 1.029 166 S CA 0.502 58.712 58.200 0.016 0.000 0.978 166 S CB -0.339 62.867 63.200 0.011 0.000 0.833 166 S HN 0.068 nan 8.310 nan 0.000 0.466 167 L N 0.714 121.930 121.223 -0.011 0.000 2.599 167 L HA 0.369 4.709 4.340 -0.000 0.000 0.230 167 L C 0.182 177.046 176.870 -0.010 0.000 1.141 167 L CA 0.460 55.294 54.840 -0.009 0.000 0.877 167 L CB -1.427 40.617 42.059 -0.025 0.000 1.009 167 L HN 0.158 nan 8.230 nan 0.000 0.447 168 K N 0.703 121.096 120.400 -0.011 0.000 3.451 168 K HA -0.206 4.114 4.320 -0.000 0.000 0.273 168 K C -0.275 176.306 176.600 -0.031 0.000 0.944 168 K CA 0.591 56.871 56.287 -0.011 0.000 0.734 168 K CB -0.974 31.530 32.500 0.007 0.000 1.437 168 K HN 0.164 nan 8.250 nan 0.000 0.454 169 R N -0.785 119.681 120.500 -0.057 0.000 2.799 169 R HA 0.783 5.123 4.340 -0.000 0.000 0.270 169 R C -0.625 175.612 176.300 -0.105 0.000 1.010 169 R CA -0.547 55.504 56.100 -0.082 0.000 0.916 169 R CB 1.901 32.144 30.300 -0.094 0.000 1.228 169 R HN 0.182 nan 8.270 nan 0.000 0.469 170 A N 0.982 123.734 122.820 -0.113 0.000 2.312 170 A HA 0.607 4.927 4.320 -0.000 0.000 0.328 170 A C -0.444 177.036 177.584 -0.173 0.000 1.158 170 A CA -0.588 51.376 52.037 -0.122 0.000 0.821 170 A CB 1.151 20.090 19.000 -0.102 0.000 1.170 170 A HN 0.300 nan 8.150 nan 0.000 0.490 171 V N 4.300 124.103 119.914 -0.185 0.000 2.350 171 V HA 0.354 4.474 4.120 -0.000 0.000 0.276 171 V C -1.700 174.328 176.094 -0.109 0.000 1.028 171 V CA -1.105 61.051 62.300 -0.239 0.000 0.860 171 V CB 0.846 32.495 31.823 -0.290 0.000 0.990 171 V HN 0.928 nan 8.190 nan 0.000 0.453 172 P HA 0.259 nan 4.420 nan 0.000 0.272 172 P C -0.280 177.060 177.300 0.066 0.000 1.240 172 P CA -0.284 62.813 63.100 -0.005 0.000 0.791 172 P CB 0.839 32.545 31.700 0.011 0.000 0.978 173 A N 1.547 124.391 122.820 0.039 0.000 2.520 173 A HA 0.102 4.422 4.320 -0.000 0.000 0.245 173 A C 0.743 178.373 177.584 0.075 0.000 1.072 173 A CA 0.307 52.375 52.037 0.052 0.000 0.761 173 A CB -0.792 18.225 19.000 0.028 0.000 1.004 173 A HN 0.730 nan 8.150 nan 0.000 0.499 174 D N -0.577 119.874 120.400 0.084 0.000 3.076 174 D HA -0.181 4.459 4.640 -0.000 0.000 0.218 174 D C -0.211 176.142 176.300 0.088 0.000 1.156 174 D CA 1.485 55.526 54.000 0.067 0.000 0.921 174 D CB -1.858 38.955 40.800 0.022 0.000 1.113 174 D HN 0.797 nan 8.370 nan 0.000 0.418 175 W N 2.933 124.218 121.300 -0.026 0.000 2.209 175 W HA 0.164 4.824 4.660 -0.000 0.000 0.344 175 W C -1.373 175.134 176.519 -0.021 0.000 1.285 175 W CA -0.704 56.624 57.345 -0.028 0.000 1.267 175 W CB 0.481 29.925 29.460 -0.027 0.000 1.167 175 W HN -0.127 nan 8.180 nan 0.000 0.574 176 P HA -0.000 nan 4.420 nan 0.000 0.255 176 P C -0.492 176.431 177.300 -0.628 0.000 1.301 176 P CA 0.630 62.800 63.100 -1.550 0.000 0.817 176 P CB 0.250 30.861 31.700 -1.815 0.000 1.259 177 N N 0.936 119.443 118.700 -0.322 0.000 2.699 177 N HA 0.058 4.798 4.740 -0.000 0.000 0.317 177 N C -0.075 175.377 175.510 -0.096 0.000 1.661 177 N CA -0.153 52.787 53.050 -0.184 0.000 0.979 177 N CB -0.245 38.155 38.487 -0.145 0.000 1.329 177 N HN 0.242 nan 8.380 nan 0.000 0.497 178 N N 1.078 119.737 118.700 -0.068 0.000 2.475 178 N HA -0.025 4.715 4.740 -0.000 0.000 0.267 178 N C 0.445 175.925 175.510 -0.049 0.000 1.169 178 N CA 0.010 53.045 53.050 -0.025 0.000 0.947 178 N CB 1.137 39.631 38.487 0.011 0.000 1.061 178 N HN 0.056 nan 8.380 nan 0.000 0.466 179 E N 3.309 123.485 120.200 -0.039 0.000 2.209 179 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 179 E C 1.270 177.833 176.600 -0.062 0.000 0.993 179 E CA 1.363 57.737 56.400 -0.043 0.000 0.819 179 E CB 0.100 29.783 29.700 -0.029 0.000 0.745 179 E HN 0.671 nan 8.360 nan 0.000 0.477 180 I N -0.223 120.298 120.570 -0.082 0.000 2.512 180 I HA -0.001 4.169 4.170 -0.000 0.000 0.247 180 I C 1.956 177.928 176.117 -0.242 0.000 1.094 180 I CA 0.716 61.931 61.300 -0.143 0.000 1.427 180 I CB 0.031 37.952 38.000 -0.131 0.000 1.149 180 I HN 0.069 nan 8.210 nan 0.000 0.438 181 I N -2.029 118.364 120.570 -0.295 0.000 4.081 181 I HA 0.551 4.721 4.170 -0.000 0.000 0.333 181 I C 1.147 177.177 176.117 -0.145 0.000 1.413 181 I CA 0.043 61.091 61.300 -0.421 0.000 1.110 181 I CB 0.176 37.557 38.000 -1.031 0.000 1.082 181 I HN 0.274 nan 8.210 nan 0.000 0.402 182 G N 3.765 112.514 108.800 -0.085 0.000 2.574 182 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.301 182 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.301 182 G C 0.737 175.613 174.900 -0.040 0.000 1.166 182 G CA 0.805 45.873 45.100 -0.054 0.000 0.971 182 G HN 0.764 nan 8.290 nan 0.000 0.542 183 E N 1.855 122.047 120.200 -0.013 0.000 2.479 183 E HA 0.383 4.733 4.350 -0.000 0.000 0.193 183 E C 1.291 178.161 176.600 0.449 0.000 1.049 183 E CA 0.458 56.874 56.400 0.025 0.000 0.870 183 E CB -0.148 29.518 29.700 -0.057 0.000 0.944 183 E HN 0.962 nan 8.360 nan 0.000 0.492 184 G N 1.494 110.474 108.800 0.301 0.000 2.554 184 G HA2 0.321 4.280 3.960 -0.000 0.000 0.238 184 G HA3 0.321 4.280 3.960 -0.000 0.000 0.238 184 G C -0.412 174.658 174.900 0.284 0.000 1.259 184 G CA -0.357 44.948 45.100 0.341 0.000 0.843 184 G HN 0.149 nan 8.290 nan 0.000 0.582 185 L N 1.238 122.589 121.223 0.213 0.000 2.334 185 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 185 L C -0.040 176.875 176.870 0.074 0.000 1.013 185 L CA -1.198 53.659 54.840 0.029 0.000 0.816 185 L CB 1.891 43.907 42.059 -0.072 0.000 1.278 185 L HN 0.250 nan 8.230 nan 0.000 0.431 186 I N 2.500 123.055 120.570 -0.026 0.000 2.441 186 I HA 0.128 4.297 4.170 -0.000 0.000 0.287 186 I C 0.221 176.291 176.117 -0.078 0.000 1.049 186 I CA -0.270 61.007 61.300 -0.038 0.000 1.381 186 I CB 1.472 39.386 38.000 -0.143 0.000 1.409 186 I HN 0.185 nan 8.210 nan 0.000 0.523 187 V N 8.927 128.772 119.914 -0.114 0.000 2.432 187 V HA 0.170 4.290 4.120 -0.000 0.000 0.271 187 V C -1.970 174.058 176.094 -0.111 0.000 1.046 187 V CA -1.546 60.632 62.300 -0.205 0.000 0.945 187 V CB 0.882 32.400 31.823 -0.508 0.000 0.992 187 V HN 0.614 nan 8.190 nan 0.000 0.471 188 P HA 0.042 nan 4.420 nan 0.000 0.258 188 P C -2.123 175.194 177.300 0.029 0.000 1.172 188 P CA -0.423 62.666 63.100 -0.017 0.000 0.762 188 P CB -0.196 31.501 31.700 -0.005 0.000 0.764 189 P HA 0.126 nan 4.420 nan 0.000 0.269 189 P C -2.541 174.888 177.300 0.216 0.000 1.217 189 P CA -1.092 62.106 63.100 0.163 0.000 0.783 189 P CB -0.453 31.355 31.700 0.180 0.000 0.898 190 P HA 0.131 nan 4.420 nan 0.000 0.275 190 P C 0.761 178.239 177.300 0.298 0.000 1.227 190 P CA 0.102 63.384 63.100 0.302 0.000 0.781 190 P CB 0.221 32.138 31.700 0.361 0.000 0.906 191 T N -2.922 111.730 114.554 0.164 0.000 3.044 191 T HA 0.180 4.529 4.350 -0.000 0.000 0.260 191 T C 0.521 175.260 174.700 0.065 0.000 1.019 191 T CA 0.059 62.236 62.100 0.128 0.000 0.921 191 T CB -0.410 68.509 68.868 0.086 0.000 1.053 191 T HN 0.509 nan 8.240 nan 0.000 0.533 192 T N -1.538 113.032 114.554 0.026 0.000 2.901 192 T HA 0.505 4.855 4.350 -0.000 0.000 0.293 192 T C 0.539 175.170 174.700 -0.114 0.000 1.084 192 T CA -0.814 61.267 62.100 -0.032 0.000 1.008 192 T CB 2.405 71.264 68.868 -0.015 0.000 1.170 192 T HN -0.017 nan 8.240 nan 0.000 0.509 193 E N 0.391 120.507 120.200 -0.141 0.000 2.110 193 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 193 E C 1.197 177.703 176.600 -0.156 0.000 0.988 193 E CA 1.304 57.578 56.400 -0.209 0.000 0.804 193 E CB -0.030 29.576 29.700 -0.156 0.000 0.745 193 E HN 0.629 nan 8.360 nan 0.000 0.458 194 D N 0.808 121.155 120.400 -0.087 0.000 2.144 194 D HA -0.147 4.492 4.640 -0.000 0.000 0.199 194 D C 1.971 178.249 176.300 -0.037 0.000 0.984 194 D CA 0.996 54.964 54.000 -0.054 0.000 0.834 194 D CB -0.135 40.648 40.800 -0.029 0.000 0.955 194 D HN 0.255 nan 8.370 nan 0.000 0.465 195 Q N 0.354 120.138 119.800 -0.027 0.000 2.079 195 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 195 Q C 2.276 178.296 176.000 0.033 0.000 0.974 195 Q CA 1.283 57.099 55.803 0.021 0.000 0.840 195 Q CB -0.100 28.669 28.738 0.052 0.000 0.898 195 Q HN 0.202 nan 8.270 nan 0.000 0.430 196 A N 1.407 124.193 122.820 -0.056 0.000 1.883 196 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 196 A C 2.048 179.617 177.584 -0.026 0.000 1.186 196 A CA 1.731 53.724 52.037 -0.074 0.000 0.624 196 A CB -0.546 18.030 19.000 -0.705 0.000 0.822 196 A HN 0.245 nan 8.150 nan 0.000 0.444 197 R N -0.487 119.960 120.500 -0.088 0.000 2.073 197 R HA -0.066 4.273 4.340 -0.000 0.000 0.234 197 R C 2.332 178.638 176.300 0.010 0.000 1.134 197 R CA 1.501 57.578 56.100 -0.039 0.000 0.952 197 R CB -0.457 29.808 30.300 -0.057 0.000 0.850 197 R HN 0.430 nan 8.270 nan 0.000 0.433 198 A N 1.220 124.049 122.820 0.014 0.000 1.851 198 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 198 A C 2.143 179.761 177.584 0.057 0.000 1.195 198 A CA 1.822 53.877 52.037 0.029 0.000 0.622 198 A CB -0.714 18.305 19.000 0.031 0.000 0.831 198 A HN 0.364 nan 8.150 nan 0.000 0.444 199 R N -0.844 119.716 120.500 0.099 0.000 2.113 199 R HA -0.184 4.155 4.340 -0.000 0.000 0.244 199 R C 2.029 178.409 176.300 0.132 0.000 1.142 199 R CA 2.443 58.635 56.100 0.154 0.000 0.953 199 R CB -0.541 29.895 30.300 0.227 0.000 0.860 199 R HN 0.461 nan 8.270 nan 0.000 0.438 200 M N 0.957 120.631 119.600 0.123 0.000 2.077 200 M HA -0.098 4.382 4.480 -0.000 0.000 0.261 200 M C 1.876 178.204 176.300 0.047 0.000 1.070 200 M CA 2.041 57.401 55.300 0.100 0.000 1.125 200 M CB -1.112 31.559 32.600 0.117 0.000 1.339 200 M HN 0.411 nan 8.290 nan 0.000 0.409 201 E N -0.109 120.109 120.200 0.031 0.000 2.478 201 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 201 E C 1.669 178.264 176.600 -0.008 0.000 1.046 201 E CA 1.267 57.672 56.400 0.009 0.000 0.870 201 E CB -0.347 29.356 29.700 0.005 0.000 0.818 201 E HN 0.509 nan 8.360 nan 0.000 0.527 202 S N 1.001 116.696 115.700 -0.009 0.000 2.377 202 S HA 0.069 4.539 4.470 -0.000 0.000 0.223 202 S C 1.893 176.449 174.600 -0.073 0.000 1.030 202 S CA 0.600 58.774 58.200 -0.042 0.000 0.970 202 S CB -0.605 62.565 63.200 -0.049 0.000 0.830 202 S HN 0.537 nan 8.310 nan 0.000 0.473 203 G N 2.093 110.854 108.800 -0.065 0.000 2.249 203 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.273 203 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.273 203 G C 0.584 175.388 174.900 -0.160 0.000 1.036 203 G CA 0.659 45.707 45.100 -0.086 0.000 0.824 203 G HN 0.877 nan 8.290 nan 0.000 0.504 204 Q N -1.654 117.976 119.800 -0.283 0.000 2.354 204 Q HA 0.257 4.597 4.340 -0.000 0.000 0.203 204 Q C 0.656 176.347 176.000 -0.516 0.000 0.933 204 Q CA 0.394 55.924 55.803 -0.456 0.000 0.901 204 Q CB 0.244 28.581 28.738 -0.669 0.000 1.007 204 Q HN 0.635 nan 8.270 nan 0.000 0.495 205 Y N 0.427 120.659 120.300 -0.113 0.000 2.549 205 Y HA 0.505 5.055 4.550 -0.000 0.000 0.339 205 Y C -0.134 175.579 175.900 -0.312 0.000 1.053 205 Y CA -1.571 56.410 58.100 -0.198 0.000 1.105 205 Y CB 1.358 39.731 38.460 -0.146 0.000 1.258 205 Y HN -0.207 nan 8.280 nan 0.000 0.478 206 R N 1.066 121.327 120.500 -0.399 0.000 2.347 206 R HA 0.487 4.827 4.340 -0.000 0.000 0.304 206 R C -1.413 174.449 176.300 -0.730 0.000 1.072 206 R CA 0.016 55.702 56.100 -0.689 0.000 0.980 206 R CB 0.179 29.779 30.300 -1.167 0.000 0.986 206 R HN 0.626 nan 8.270 nan 0.000 0.448 207 c N 3.037 121.423 118.600 -0.355 0.000 2.898 207 c HA 0.337 4.907 4.570 -0.000 0.000 0.304 207 c C 0.638 174.672 174.090 -0.094 0.000 1.237 207 c CA -0.827 55.430 56.329 -0.120 0.000 1.529 207 c CB 1.738 44.227 42.510 -0.036 0.000 2.021 207 c HN 0.682 nan 8.230 nan 0.000 0.474 208 L N 1.262 122.392 121.223 -0.155 0.000 2.515 208 L HA 0.342 4.682 4.340 -0.000 0.000 0.223 208 L C 0.427 177.090 176.870 -0.345 0.000 1.079 208 L CA 1.804 56.454 54.840 -0.316 0.000 0.857 208 L CB -0.701 40.948 42.059 -0.683 0.000 1.050 208 L HN 0.805 nan 8.230 nan 0.000 0.476 209 D N -3.010 117.142 120.400 -0.413 0.000 2.725 209 D HA 0.036 4.676 4.640 -0.000 0.000 0.292 209 D C 0.526 176.614 176.300 -0.354 0.000 1.288 209 D CA -0.403 53.326 54.000 -0.452 0.000 0.784 209 D CB 0.243 40.508 40.800 -0.892 0.000 1.308 209 D HN -0.013 nan 8.370 nan 0.000 0.429 210 W N 1.086 122.343 121.300 -0.072 0.000 2.468 210 W HA -0.008 4.651 4.660 -0.000 0.000 0.262 210 W C 1.089 177.686 176.519 0.130 0.000 1.241 210 W CA 0.440 57.819 57.345 0.057 0.000 1.232 210 W CB -0.810 28.727 29.460 0.128 0.000 1.124 210 W HN 0.518 nan 8.180 nan 0.000 0.597 211 W N -1.455 119.501 121.300 -0.573 0.000 3.220 211 W HA 0.353 5.013 4.660 -0.000 0.000 0.328 211 W C -0.471 175.978 176.519 -0.116 0.000 1.205 211 W CA -0.834 56.234 57.345 -0.463 0.000 1.773 211 W CB -1.416 27.446 29.460 -0.998 0.000 1.086 211 W HN -0.156 nan 8.180 nan 0.000 0.622 212 F N 2.560 122.146 119.950 -0.606 0.000 2.564 212 F HA 0.472 4.999 4.527 -0.000 0.000 0.361 212 F C -0.791 174.955 175.800 -0.091 0.000 1.161 212 F CA -0.345 57.408 58.000 -0.411 0.000 1.198 212 F CB 0.190 38.648 39.000 -0.904 0.000 1.424 212 F HN -0.307 nan 8.300 nan 0.000 0.517 213 c N 2.610 121.407 118.600 0.327 0.000 2.667 213 c HA 0.777 5.346 4.570 -0.000 0.000 0.323 213 c C -0.848 173.441 174.090 0.332 0.000 1.214 213 c CA -0.662 55.825 56.329 0.265 0.000 1.721 213 c CB 0.997 43.540 42.510 0.055 0.000 2.275 213 c HN 0.971 nan 8.230 nan 0.000 0.491 214 W N 1.275 122.586 121.300 0.018 0.000 2.895 214 W HA 0.713 5.373 4.660 -0.000 0.000 0.377 214 W C -1.750 174.807 176.519 0.063 0.000 1.191 214 W CA -0.538 56.800 57.345 -0.011 0.000 1.179 214 W CB 0.381 29.893 29.460 0.085 0.000 1.469 214 W HN 0.696 nan 8.180 nan 0.000 0.577 215 D N -1.018 119.533 120.400 0.251 0.000 2.946 215 D HA 0.461 5.101 4.640 -0.000 0.000 0.337 215 D C -0.830 175.648 176.300 0.297 0.000 1.332 215 D CA -0.185 53.919 54.000 0.172 0.000 0.935 215 D CB 0.974 41.872 40.800 0.163 0.000 1.440 215 D HN 0.609 nan 8.370 nan 0.000 0.540 216 T N -2.491 112.186 114.554 0.205 0.000 3.466 216 T HA 0.416 4.765 4.350 -0.000 0.000 0.297 216 T C -1.825 172.962 174.700 0.144 0.000 1.640 216 T CA -0.879 61.341 62.100 0.200 0.000 1.631 216 T CB 0.731 69.708 68.868 0.182 0.000 0.928 216 T HN 0.286 nan 8.240 nan 0.000 0.688 217 P HA 0.204 nan 4.420 nan 0.000 0.229 217 P C 0.639 177.991 177.300 0.088 0.000 1.160 217 P CA 0.058 63.214 63.100 0.092 0.000 0.777 217 P CB 0.006 31.750 31.700 0.074 0.000 0.814 218 A N 1.177 124.071 122.820 0.124 0.000 2.401 218 A HA 0.405 4.725 4.320 -0.000 0.000 0.259 218 A C 0.825 178.477 177.584 0.112 0.000 1.103 218 A CA -0.182 51.937 52.037 0.137 0.000 0.789 218 A CB -0.018 19.143 19.000 0.268 0.000 1.035 218 A HN 0.332 nan 8.150 nan 0.000 0.491 219 S N 1.838 117.586 115.700 0.079 0.000 2.614 219 S HA 0.206 4.676 4.470 -0.000 0.000 0.265 219 S C 1.187 175.810 174.600 0.039 0.000 1.303 219 S CA 0.135 58.365 58.200 0.049 0.000 1.000 219 S CB 0.736 63.953 63.200 0.030 0.000 0.935 219 S HN 0.854 nan 8.310 nan 0.000 0.551 220 R N 0.579 121.088 120.500 0.015 0.000 2.120 220 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 220 R C 0.929 177.211 176.300 -0.030 0.000 1.123 220 R CA 1.967 58.061 56.100 -0.010 0.000 0.975 220 R CB -0.560 29.729 30.300 -0.017 0.000 0.866 220 R HN 0.768 nan 8.270 nan 0.000 0.446 221 D N 0.750 121.137 120.400 -0.023 0.000 2.117 221 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 221 D C 1.345 177.615 176.300 -0.050 0.000 0.982 221 D CA 1.197 55.172 54.000 -0.041 0.000 0.828 221 D CB -0.297 40.485 40.800 -0.031 0.000 0.967 221 D HN 0.326 nan 8.370 nan 0.000 0.464 222 D N 0.556 120.953 120.400 -0.006 0.000 2.097 222 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 222 D C 2.357 178.670 176.300 0.021 0.000 0.989 222 D CA 0.582 54.601 54.000 0.032 0.000 0.827 222 D CB -0.213 40.650 40.800 0.105 0.000 0.966 222 D HN 0.067 nan 8.370 nan 0.000 0.456 223 V N 1.043 120.960 119.914 0.005 0.000 2.343 223 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 223 V C 2.427 178.383 176.094 -0.229 0.000 1.051 223 V CA 1.615 63.826 62.300 -0.149 0.000 1.036 223 V CB -0.416 31.334 31.823 -0.120 0.000 0.654 223 V HN 0.041 nan 8.190 nan 0.000 0.451 224 E N 0.089 120.190 120.200 -0.164 0.000 2.058 224 E HA -0.238 4.111 4.350 -0.000 0.000 0.194 224 E C 2.275 178.724 176.600 -0.251 0.000 0.997 224 E CA 1.664 57.957 56.400 -0.179 0.000 0.801 224 E CB -0.230 29.394 29.700 -0.126 0.000 0.746 224 E HN 0.659 nan 8.360 nan 0.000 0.450 225 E N -0.584 119.454 120.200 -0.270 0.000 2.051 225 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 225 E C 1.936 178.063 176.600 -0.788 0.000 0.991 225 E CA 1.044 57.180 56.400 -0.440 0.000 0.799 225 E CB -0.146 29.355 29.700 -0.332 0.000 0.748 225 E HN 0.284 nan 8.360 nan 0.000 0.449 226 A N 1.087 123.581 122.820 -0.544 0.000 1.902 226 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 226 A C 2.143 179.493 177.584 -0.390 0.000 1.181 226 A CA 1.482 53.240 52.037 -0.466 0.000 0.623 226 A CB -0.451 18.425 19.000 -0.208 0.000 0.818 226 A HN 0.157 nan 8.150 nan 0.000 0.443 227 R N -1.173 119.112 120.500 -0.358 0.000 2.148 227 R HA -0.037 4.303 4.340 -0.000 0.000 0.227 227 R C 2.431 178.606 176.300 -0.208 0.000 1.103 227 R CA 1.182 57.127 56.100 -0.259 0.000 0.983 227 R CB -0.214 29.940 30.300 -0.242 0.000 0.874 227 R HN 0.519 nan 8.270 nan 0.000 0.451 228 R N -0.191 120.141 120.500 -0.280 0.000 2.075 228 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 228 R C 1.696 177.943 176.300 -0.089 0.000 1.126 228 R CA 1.502 57.481 56.100 -0.201 0.000 0.963 228 R CB -0.157 29.994 30.300 -0.247 0.000 0.858 228 R HN 0.346 nan 8.270 nan 0.000 0.435 229 Y N 0.472 120.708 120.300 -0.108 0.000 2.097 229 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 229 Y C 2.312 178.153 175.900 -0.098 0.000 1.152 229 Y CA 0.831 58.862 58.100 -0.115 0.000 1.136 229 Y CB -0.206 38.178 38.460 -0.125 0.000 0.975 229 Y HN 0.058 nan 8.280 nan 0.000 0.498 230 L N -0.336 120.928 121.223 0.068 0.000 2.056 230 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 230 L C 2.536 179.396 176.870 -0.016 0.000 1.078 230 L CA 1.152 55.997 54.840 0.009 0.000 0.749 230 L CB -0.551 41.495 42.059 -0.023 0.000 0.901 230 L HN 0.145 nan 8.230 nan 0.000 0.433 231 R N -0.068 120.411 120.500 -0.035 0.000 2.083 231 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 231 R C 2.455 178.742 176.300 -0.023 0.000 1.137 231 R CA 1.705 57.782 56.100 -0.037 0.000 0.951 231 R CB -0.401 29.868 30.300 -0.052 0.000 0.851 231 R HN 0.295 nan 8.270 nan 0.000 0.434 232 R N 0.675 121.167 120.500 -0.013 0.000 2.081 232 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 232 R C 2.135 178.426 176.300 -0.014 0.000 1.131 232 R CA 1.597 57.692 56.100 -0.009 0.000 0.960 232 R CB -0.259 30.042 30.300 0.002 0.000 0.856 232 R HN 0.230 nan 8.270 nan 0.000 0.436 233 A N 0.509 123.320 122.820 -0.015 0.000 1.972 233 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 233 A C 2.274 179.848 177.584 -0.016 0.000 1.169 233 A CA 1.633 53.657 52.037 -0.023 0.000 0.635 233 A CB -0.599 18.387 19.000 -0.023 0.000 0.810 233 A HN 0.557 nan 8.150 nan 0.000 0.446 234 A N -0.517 122.294 122.820 -0.015 0.000 2.016 234 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 234 A C 1.160 178.738 177.584 -0.011 0.000 1.162 234 A CA 0.708 52.737 52.037 -0.013 0.000 0.662 234 A CB -0.259 18.731 19.000 -0.018 0.000 0.812 234 A HN 0.638 nan 8.150 nan 0.000 0.450 235 E N 0.782 120.975 120.200 -0.012 0.000 2.354 235 E HA 0.206 4.556 4.350 -0.000 0.000 0.269 235 E C -0.331 176.267 176.600 -0.003 0.000 1.036 235 E CA -0.489 55.906 56.400 -0.008 0.000 0.876 235 E CB 0.430 30.124 29.700 -0.010 0.000 1.009 235 E HN 0.258 nan 8.360 nan 0.000 0.416 236 K N 5.349 125.751 120.400 0.002 0.000 2.248 236 K HA 0.279 4.599 4.320 -0.000 0.000 0.281 236 K C -2.295 174.312 176.600 0.011 0.000 1.054 236 K CA -1.883 54.410 56.287 0.009 0.000 0.903 236 K CB 0.773 33.281 32.500 0.013 0.000 1.077 236 K HN 0.356 nan 8.250 nan 0.000 0.474 237 P HA -0.130 nan 4.420 nan 0.000 0.261 237 P C -0.326 176.984 177.300 0.017 0.000 1.165 237 P CA 0.209 63.319 63.100 0.018 0.000 0.759 237 P CB 0.859 32.576 31.700 0.029 0.000 0.772 238 A N 4.380 127.205 122.820 0.010 0.000 1.930 238 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 238 A C 0.787 178.373 177.584 0.004 0.000 1.176 238 A CA 1.275 53.315 52.037 0.006 0.000 0.632 238 A CB -0.094 18.906 19.000 -0.000 0.000 0.819 238 A HN 0.455 nan 8.150 nan 0.000 0.445 239 K N 0.628 121.029 120.400 0.002 0.000 2.450 239 K HA 0.521 4.841 4.320 -0.000 0.000 0.257 239 K C -1.435 175.166 176.600 0.002 0.000 0.953 239 K CA -0.292 55.989 56.287 -0.010 0.000 0.844 239 K CB 1.576 34.065 32.500 -0.019 0.000 1.103 239 K HN 0.240 nan 8.250 nan 0.000 0.429 240 L N 4.746 125.970 121.223 0.001 0.000 2.331 240 L HA 0.205 4.544 4.340 -0.000 0.000 0.278 240 L C 1.614 178.479 176.870 -0.009 0.000 1.106 240 L CA -0.323 54.549 54.840 0.054 0.000 0.824 240 L CB 0.658 42.819 42.059 0.171 0.000 1.142 240 L HN 0.556 nan 8.230 nan 0.000 0.443 241 L N 2.894 124.150 121.223 0.055 0.000 2.362 241 L HA -0.219 4.121 4.340 -0.000 0.000 0.219 241 L C 2.078 178.972 176.870 0.040 0.000 1.134 241 L CA 1.000 55.859 54.840 0.032 0.000 0.807 241 L CB -0.415 41.681 42.059 0.062 0.000 0.927 241 L HN 0.741 nan 8.230 nan 0.000 0.447 242 Y N -0.355 119.968 120.300 0.038 0.000 2.395 242 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 242 Y C 2.052 177.972 175.900 0.034 0.000 1.123 242 Y CA 0.502 58.630 58.100 0.046 0.000 1.227 242 Y CB -0.597 37.897 38.460 0.057 0.000 1.012 242 Y HN 0.148 nan 8.280 nan 0.000 0.552 243 E N 0.820 120.442 120.200 -0.964 0.000 2.070 243 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 243 E C 1.024 177.449 176.600 -0.293 0.000 1.004 243 E CA 1.462 57.396 56.400 -0.777 0.000 0.805 243 E CB -0.196 29.142 29.700 -0.603 0.000 0.744 243 E HN 0.663 nan 8.360 nan 0.000 0.451 244 E N 0.745 120.834 120.200 -0.186 0.000 2.542 244 E HA 0.374 4.723 4.350 -0.000 0.000 0.224 244 E C -0.324 176.241 176.600 -0.059 0.000 1.110 244 E CA -0.273 56.069 56.400 -0.098 0.000 1.350 244 E CB 0.284 29.934 29.700 -0.083 0.000 1.302 244 E HN 0.108 nan 8.360 nan 0.000 0.435 245 A N 0.000 122.802 122.820 -0.030 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.041 52.037 0.006 0.000 0.836 245 A CB 0.000 19.045 19.000 0.074 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486