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 2zgz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLVFIDDGST NIKLQWQESD GTIKQHISPN SFKREWAVSF GDKKVFNYTL DATA SEQUENCE NGEQYSFDPI SPDAVVTTNI AWQYSDVNVV AVHHALLTSG LPVSEVDIVC DATA SEQUENCE TLPLTEYYDR NNQPNTENIE RKKANFRKKI TLNGGDTFTI KDVKVMPESI DATA SEQUENCE PAGYEVLQEL DELDSLLIID LGGTTLDISQ VMGKLSGISK IYGDSSLGVS DATA SEQUENCE LVTSAVKDAL SLARTKGSSY LADDIIIHRK DNNYLKQRIN DENKISIVTE DATA SEQUENCE AMNEALRKLE QRVLNTLNEF SGYTHVMVIG GGAELICDAV KKHTQIRDER DATA SEQUENCE FFKTNNSQYD LVNGMYLIGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 5.741 126.961 121.223 -0.004 0.000 2.313 2 L HA 0.951 5.501 4.340 0.351 0.000 0.283 2 L C -1.659 175.133 176.870 -0.130 0.000 1.013 2 L CA -0.465 54.305 54.840 -0.117 0.000 0.816 2 L CB 1.914 43.907 42.059 -0.110 0.000 1.236 2 L HN 0.593 nan 8.230 nan 0.000 0.419 3 V N 5.165 124.912 119.914 -0.278 0.000 2.540 3 V HA 0.453 4.784 4.120 0.351 0.000 0.302 3 V C -0.556 175.340 176.094 -0.331 0.000 1.035 3 V CA -0.500 61.694 62.300 -0.176 0.000 0.873 3 V CB 1.434 33.128 31.823 -0.214 0.000 0.992 3 V HN 0.508 nan 8.190 nan 0.000 0.428 4 F N 4.822 124.839 119.950 0.112 0.000 2.411 4 F HA 0.612 5.348 4.527 0.350 0.000 0.350 4 F C 0.291 176.132 175.800 0.069 0.000 1.114 4 F CA -0.387 57.667 58.000 0.089 0.000 1.135 4 F CB 0.974 40.069 39.000 0.159 0.000 1.120 4 F HN 0.241 nan 8.300 nan 0.000 0.495 5 I N 3.008 123.648 120.570 0.117 0.000 2.439 5 I HA 0.186 4.566 4.170 0.351 0.000 0.285 5 I C -0.897 175.279 176.117 0.099 0.000 1.021 5 I CA -0.694 60.652 61.300 0.077 0.000 1.091 5 I CB 1.712 39.681 38.000 -0.051 0.000 1.242 5 I HN 0.395 nan 8.210 nan 0.000 0.439 6 D N 6.985 127.455 120.400 0.117 0.000 2.499 6 D HA 0.077 4.927 4.640 0.351 0.000 0.225 6 D C -0.449 175.914 176.300 0.104 0.000 1.124 6 D CA -0.442 53.618 54.000 0.099 0.000 0.938 6 D CB 0.557 41.406 40.800 0.080 0.000 1.014 6 D HN 0.410 nan 8.370 nan 0.000 0.517 7 D N 2.089 122.573 120.400 0.141 0.000 2.508 7 D HA 0.266 5.116 4.640 0.351 0.000 0.224 7 D C 0.729 177.205 176.300 0.294 0.000 1.171 7 D CA -0.642 53.494 54.000 0.227 0.000 1.006 7 D CB 0.298 41.247 40.800 0.249 0.000 1.073 7 D HN 0.275 nan 8.370 nan 0.000 0.513 8 G N 0.196 109.086 108.800 0.150 0.000 2.537 8 G HA2 0.283 4.454 3.960 0.351 0.000 0.273 8 G HA3 0.283 4.454 3.960 0.351 0.000 0.273 8 G C 1.018 175.807 174.900 -0.186 0.000 1.189 8 G CA -0.422 44.700 45.100 0.037 0.000 0.881 8 G HN 0.347 nan 8.290 nan 0.000 0.535 9 S N -0.828 114.627 115.700 -0.409 0.000 2.561 9 S HA -0.022 4.658 4.470 0.351 0.000 0.225 9 S C 1.571 175.777 174.600 -0.658 0.000 0.977 9 S CA 1.381 58.991 58.200 -0.984 0.000 0.926 9 S CB 0.079 62.857 63.200 -0.703 0.000 0.769 9 S HN 0.437 nan 8.310 nan 0.000 0.533 10 T N 1.641 115.984 114.554 -0.353 0.000 3.087 10 T HA 0.289 4.849 4.350 0.351 0.000 0.237 10 T C 0.244 174.851 174.700 -0.155 0.000 0.990 10 T CA 0.112 62.070 62.100 -0.236 0.000 1.160 10 T CB -0.046 68.720 68.868 -0.169 0.000 0.923 10 T HN 0.325 nan 8.240 nan 0.000 0.442 11 N N 0.942 119.572 118.700 -0.116 0.000 2.242 11 N HA 0.424 5.374 4.740 0.351 0.000 0.292 11 N C -1.507 173.996 175.510 -0.012 0.000 1.125 11 N CA -0.563 52.455 53.050 -0.052 0.000 0.783 11 N CB 1.863 40.301 38.487 -0.083 0.000 1.558 11 N HN 0.054 nan 8.380 nan 0.000 0.472 12 I N 1.672 122.269 120.570 0.046 0.000 2.325 12 I HA 0.270 4.650 4.170 0.351 0.000 0.291 12 I C 0.221 176.351 176.117 0.022 0.000 1.019 12 I CA -0.425 60.924 61.300 0.081 0.000 1.302 12 I CB 0.356 38.436 38.000 0.134 0.000 1.401 12 I HN 0.165 nan 8.210 nan 0.000 0.485 13 K N 6.551 126.973 120.400 0.038 0.000 2.182 13 K HA 0.733 5.263 4.320 0.351 0.000 0.262 13 K C -0.768 175.948 176.600 0.193 0.000 0.957 13 K CA -0.273 56.061 56.287 0.078 0.000 0.842 13 K CB 1.950 34.444 32.500 -0.010 0.000 1.099 13 K HN 0.430 nan 8.250 nan 0.000 0.438 14 L N 1.874 123.282 121.223 0.309 0.000 2.354 14 L HA 0.578 5.128 4.340 0.351 0.000 0.264 14 L C -0.812 176.322 176.870 0.440 0.000 1.008 14 L CA -0.954 54.108 54.840 0.369 0.000 0.819 14 L CB 2.264 44.562 42.059 0.397 0.000 1.339 14 L HN 0.560 nan 8.230 nan 0.000 0.420 15 Q N 1.963 122.031 119.800 0.448 0.000 2.320 15 Q HA 0.517 5.067 4.340 0.351 0.000 0.272 15 Q C -2.137 174.096 176.000 0.388 0.000 1.023 15 Q CA -0.673 55.240 55.803 0.184 0.000 0.855 15 Q CB 2.502 31.200 28.738 -0.066 0.000 1.367 15 Q HN 0.580 nan 8.270 nan 0.000 0.406 16 W N 1.566 122.810 121.300 -0.093 0.000 2.989 16 W HA 0.502 5.371 4.660 0.348 0.000 0.344 16 W C -2.170 174.323 176.519 -0.043 0.000 1.233 16 W CA -0.766 56.606 57.345 0.046 0.000 1.187 16 W CB 1.032 30.540 29.460 0.080 0.000 1.443 16 W HN 0.647 nan 8.180 nan 0.000 0.573 17 Q N 1.795 121.712 119.800 0.196 0.000 2.340 17 Q HA 0.389 4.939 4.340 0.351 0.000 0.268 17 Q C -0.559 175.563 176.000 0.204 0.000 1.031 17 Q CA -0.451 55.395 55.803 0.072 0.000 0.804 17 Q CB 2.185 31.064 28.738 0.235 0.000 1.286 17 Q HN 0.610 nan 8.270 nan 0.000 0.448 18 E N 0.971 121.237 120.200 0.111 0.000 2.302 18 E HA 0.236 4.796 4.350 0.351 0.000 0.255 18 E C 0.631 177.294 176.600 0.105 0.000 1.099 18 E CA -0.413 56.089 56.400 0.170 0.000 0.929 18 E CB 1.061 30.863 29.700 0.170 0.000 1.203 18 E HN 0.663 nan 8.360 nan 0.000 0.459 19 S N 1.575 117.333 115.700 0.097 0.000 2.380 19 S HA -0.199 4.482 4.470 0.351 0.000 0.229 19 S C 1.134 175.762 174.600 0.048 0.000 1.050 19 S CA 1.930 60.170 58.200 0.067 0.000 1.100 19 S CB -0.421 62.813 63.200 0.057 0.000 0.984 19 S HN 0.664 nan 8.310 nan 0.000 0.434 20 D N 0.844 121.267 120.400 0.038 0.000 2.396 20 D HA 0.146 4.996 4.640 0.351 0.000 0.255 20 D C 1.146 177.454 176.300 0.014 0.000 1.224 20 D CA 0.713 54.727 54.000 0.022 0.000 0.894 20 D CB -0.966 39.843 40.800 0.015 0.000 0.939 20 D HN 0.510 nan 8.370 nan 0.000 0.506 21 G N 0.490 109.304 108.800 0.024 0.000 2.186 21 G HA2 -0.323 3.848 3.960 0.351 0.000 0.266 21 G HA3 -0.323 3.848 3.960 0.351 0.000 0.266 21 G C 0.482 175.376 174.900 -0.010 0.000 0.982 21 G CA 0.737 45.849 45.100 0.020 0.000 0.670 21 G HN 0.642 nan 8.290 nan 0.000 0.533 22 T N 0.513 115.048 114.554 -0.032 0.000 2.814 22 T HA 0.531 5.092 4.350 0.351 0.000 0.297 22 T C 0.669 175.265 174.700 -0.173 0.000 0.956 22 T CA -0.417 61.630 62.100 -0.088 0.000 1.123 22 T CB 0.061 68.881 68.868 -0.081 0.000 0.902 22 T HN 0.342 nan 8.240 nan 0.000 0.528 23 I N 6.485 126.916 120.570 -0.232 0.000 2.315 23 I HA 0.369 4.749 4.170 0.351 0.000 0.291 23 I C 0.478 176.264 176.117 -0.551 0.000 1.006 23 I CA -0.764 60.297 61.300 -0.400 0.000 1.265 23 I CB 0.953 38.745 38.000 -0.347 0.000 1.387 23 I HN 0.393 nan 8.210 nan 0.000 0.475 24 K N 6.631 126.491 120.400 -0.901 0.000 2.164 24 K HA 0.556 5.087 4.320 0.351 0.000 0.258 24 K C -0.836 175.161 176.600 -1.005 0.000 0.951 24 K CA -0.783 54.893 56.287 -1.019 0.000 0.844 24 K CB 2.245 33.891 32.500 -1.424 0.000 1.099 24 K HN 0.543 nan 8.250 nan 0.000 0.435 25 Q N 1.397 120.831 119.800 -0.610 0.000 2.330 25 Q HA 0.262 4.813 4.340 0.351 0.000 0.269 25 Q C -1.352 174.639 176.000 -0.015 0.000 1.022 25 Q CA -0.689 54.875 55.803 -0.398 0.000 0.796 25 Q CB 1.914 30.175 28.738 -0.794 0.000 1.271 25 Q HN 0.508 nan 8.270 nan 0.000 0.450 26 H N 1.997 121.194 119.070 0.211 0.000 2.637 26 H HA 0.644 5.410 4.556 0.350 0.000 0.363 26 H C -1.863 173.671 175.328 0.343 0.000 1.131 26 H CA -0.689 55.546 56.048 0.312 0.000 1.183 26 H CB 1.207 31.222 29.762 0.422 0.000 1.637 26 H HN 0.643 nan 8.280 nan 0.000 0.531 27 I N 3.349 123.746 120.570 -0.289 0.000 2.498 27 I HA 0.446 4.827 4.170 0.351 0.000 0.290 27 I C -1.184 174.655 176.117 -0.464 0.000 1.032 27 I CA -0.313 60.835 61.300 -0.255 0.000 1.073 27 I CB 1.392 39.355 38.000 -0.061 0.000 1.251 27 I HN 0.571 nan 8.210 nan 0.000 0.426 28 S N 8.640 124.194 115.700 -0.243 0.000 2.614 28 S HA 0.618 5.298 4.470 0.351 0.000 0.288 28 S C -2.790 171.870 174.600 0.099 0.000 1.137 28 S CA -1.379 56.783 58.200 -0.063 0.000 0.992 28 S CB 1.793 64.997 63.200 0.007 0.000 1.026 28 S HN 0.416 nan 8.310 nan 0.000 0.486 29 P HA 0.183 nan 4.420 nan 0.000 0.272 29 P C -0.947 176.496 177.300 0.239 0.000 1.230 29 P CA -0.402 62.792 63.100 0.157 0.000 0.788 29 P CB 0.306 32.098 31.700 0.154 0.000 0.949 30 N N 0.774 119.563 118.700 0.149 0.000 2.949 30 N HA 0.190 5.140 4.740 0.351 0.000 0.243 30 N C -1.129 174.443 175.510 0.103 0.000 1.113 30 N CA -0.442 52.783 53.050 0.292 0.000 0.980 30 N CB -0.546 37.972 38.487 0.052 0.000 1.256 30 N HN 0.261 nan 8.380 nan 0.000 0.508 31 S N 1.880 117.481 115.700 -0.165 0.000 2.496 31 S HA 0.540 5.221 4.470 0.351 0.000 0.221 31 S C -1.007 173.104 174.600 -0.814 0.000 1.260 31 S CA -0.774 57.190 58.200 -0.392 0.000 1.181 31 S CB -0.599 62.314 63.200 -0.478 0.000 1.136 31 S HN 0.173 nan 8.310 nan 0.000 0.467 32 F N 1.541 121.443 119.950 -0.080 0.000 2.593 32 F HA 0.723 5.463 4.527 0.354 0.000 0.320 32 F C 0.019 175.859 175.800 0.067 0.000 1.060 32 F CA -0.907 57.095 58.000 0.004 0.000 0.940 32 F CB 2.133 41.203 39.000 0.117 0.000 1.268 32 F HN 0.573 nan 8.300 nan 0.000 0.475 33 K N 0.257 120.831 120.400 0.291 0.000 2.318 33 K HA 0.628 5.158 4.320 0.351 0.000 0.249 33 K C -0.783 175.984 176.600 0.279 0.000 0.942 33 K CA -1.001 55.415 56.287 0.215 0.000 0.808 33 K CB 1.940 34.504 32.500 0.107 0.000 1.189 33 K HN 0.614 nan 8.250 nan 0.000 0.428 34 R N 1.821 122.428 120.500 0.178 0.000 4.902 34 R HA 0.073 4.623 4.340 0.351 0.000 0.201 34 R C -0.755 175.486 176.300 -0.099 0.000 2.020 34 R CA 0.122 56.221 56.100 -0.002 0.000 1.674 34 R CB -0.384 29.901 30.300 -0.026 0.000 1.349 34 R HN 0.712 nan 8.270 nan 0.000 0.813 35 E N -0.005 120.197 120.200 0.004 0.000 2.431 35 E HA 0.077 4.637 4.350 0.351 0.000 0.287 35 E C -1.120 175.591 176.600 0.184 0.000 1.032 35 E CA -0.776 55.613 56.400 -0.019 0.000 0.839 35 E CB 0.822 30.516 29.700 -0.009 0.000 1.218 35 E HN 0.016 nan 8.360 nan 0.000 0.424 36 W N 1.511 122.822 121.300 0.019 0.000 2.112 36 W HA 0.497 5.367 4.660 0.350 0.000 0.349 36 W C 0.471 177.001 176.519 0.018 0.000 1.289 36 W CA -0.381 56.985 57.345 0.036 0.000 1.256 36 W CB 0.421 29.885 29.460 0.007 0.000 1.148 36 W HN 0.544 nan 8.180 nan 0.000 0.590 37 A N 1.575 124.539 122.820 0.239 0.000 2.303 37 A HA 0.667 5.197 4.320 0.351 0.000 0.317 37 A C -1.043 176.548 177.584 0.013 0.000 1.149 37 A CA -0.657 51.443 52.037 0.105 0.000 0.822 37 A CB 0.883 19.941 19.000 0.095 0.000 1.131 37 A HN 0.325 nan 8.150 nan 0.000 0.493 38 V N 1.944 121.818 119.914 -0.066 0.000 2.370 38 V HA 0.518 4.848 4.120 0.351 0.000 0.279 38 V C 0.382 176.267 176.094 -0.348 0.000 1.029 38 V CA -0.207 61.947 62.300 -0.243 0.000 0.870 38 V CB 1.252 32.878 31.823 -0.327 0.000 0.984 38 V HN 0.869 nan 8.190 nan 0.000 0.451 39 S N 4.217 119.698 115.700 -0.365 0.000 2.530 39 S HA 0.568 5.248 4.470 0.351 0.000 0.322 39 S C 0.133 174.553 174.600 -0.299 0.000 1.085 39 S CA -0.505 57.535 58.200 -0.267 0.000 1.096 39 S CB 0.538 63.658 63.200 -0.132 0.000 0.988 39 S HN 0.522 nan 8.310 nan 0.000 0.466 40 F N 2.960 122.916 119.950 0.009 0.000 2.749 40 F HA 0.327 5.064 4.527 0.350 0.000 0.300 40 F C 1.679 177.479 175.800 0.000 0.000 1.103 40 F CA -0.067 57.937 58.000 0.005 0.000 1.342 40 F CB 0.539 39.545 39.000 0.011 0.000 1.098 40 F HN 0.683 nan 8.300 nan 0.000 0.586 41 G N -0.602 108.278 108.800 0.134 0.000 3.008 41 G HA2 0.119 4.289 3.960 0.351 0.000 0.181 41 G HA3 0.119 4.289 3.960 0.351 0.000 0.181 41 G C 0.076 174.995 174.900 0.031 0.000 1.309 41 G CA -0.257 44.892 45.100 0.082 0.000 1.009 41 G HN -0.052 nan 8.290 nan 0.000 0.584 42 D N -0.472 119.940 120.400 0.020 0.000 2.348 42 D HA 0.028 4.878 4.640 0.351 0.000 0.211 42 D C 0.747 177.039 176.300 -0.014 0.000 0.998 42 D CA 0.201 54.200 54.000 -0.002 0.000 0.873 42 D CB 0.367 41.168 40.800 0.001 0.000 0.925 42 D HN 0.124 nan 8.370 nan 0.000 0.524 43 K N 2.603 123.004 120.400 0.002 0.000 2.466 43 K HA -0.080 4.451 4.320 0.351 0.000 0.278 43 K C 0.052 176.635 176.600 -0.028 0.000 1.048 43 K CA 0.073 56.364 56.287 0.007 0.000 1.088 43 K CB 0.279 32.798 32.500 0.031 0.000 0.884 43 K HN -0.178 nan 8.250 nan 0.000 0.478 44 K N 3.738 124.111 120.400 -0.046 0.000 2.298 44 K HA 0.224 4.754 4.320 0.351 0.000 0.280 44 K C -0.727 175.800 176.600 -0.121 0.000 1.032 44 K CA -0.606 55.590 56.287 -0.153 0.000 0.958 44 K CB 0.498 32.859 32.500 -0.231 0.000 0.978 44 K HN 0.470 nan 8.250 nan 0.000 0.472 45 V N 0.979 120.763 119.914 -0.218 0.000 2.823 45 V HA 0.600 4.930 4.120 0.351 0.000 0.312 45 V C -1.153 174.793 176.094 -0.246 0.000 1.072 45 V CA -1.084 61.191 62.300 -0.042 0.000 0.937 45 V CB 1.315 33.133 31.823 -0.010 0.000 1.013 45 V HN 0.563 nan 8.190 nan 0.000 0.430 46 F N 2.746 122.711 119.950 0.025 0.000 2.347 46 F HA 0.587 5.324 4.527 0.351 0.000 0.366 46 F C 0.327 175.953 175.800 -0.290 0.000 1.107 46 F CA -0.736 57.177 58.000 -0.146 0.000 1.058 46 F CB 1.176 40.246 39.000 0.117 0.000 1.236 46 F HN 0.484 nan 8.300 nan 0.000 0.456 47 N N 3.943 122.409 118.700 -0.390 0.000 2.444 47 N HA 0.300 5.251 4.740 0.351 0.000 0.262 47 N C -1.099 174.157 175.510 -0.423 0.000 0.974 47 N CA -0.488 52.300 53.050 -0.436 0.000 0.933 47 N CB 1.368 39.233 38.487 -1.037 0.000 1.137 47 N HN 0.431 nan 8.380 nan 0.000 0.498 48 Y N -0.100 120.395 120.300 0.325 0.000 2.567 48 Y HA 0.502 5.261 4.550 0.349 0.000 0.333 48 Y C 0.641 176.882 175.900 0.568 0.000 1.106 48 Y CA -0.690 57.633 58.100 0.371 0.000 1.157 48 Y CB 1.738 40.400 38.460 0.337 0.000 1.277 48 Y HN 0.181 nan 8.280 nan 0.000 0.490 49 T N 3.096 117.994 114.554 0.574 0.000 2.890 49 T HA 0.522 5.083 4.350 0.351 0.000 0.295 49 T C -1.707 173.180 174.700 0.311 0.000 0.993 49 T CA -0.449 61.915 62.100 0.439 0.000 0.979 49 T CB 0.876 69.966 68.868 0.370 0.000 0.967 49 T HN 0.403 nan 8.240 nan 0.000 0.441 50 L N 3.881 125.295 121.223 0.319 0.000 2.438 50 L HA 0.611 5.161 4.340 0.351 0.000 0.270 50 L C 0.342 177.322 176.870 0.183 0.000 0.972 50 L CA -0.010 54.951 54.840 0.201 0.000 0.831 50 L CB 1.521 43.653 42.059 0.122 0.000 1.273 50 L HN 0.690 nan 8.230 nan 0.000 0.405 51 N N 3.635 122.393 118.700 0.096 0.000 2.725 51 N HA -0.225 4.725 4.740 0.351 0.000 0.249 51 N C 0.820 176.368 175.510 0.064 0.000 1.103 51 N CA 1.697 54.788 53.050 0.067 0.000 0.707 51 N CB -0.679 37.845 38.487 0.063 0.000 1.043 51 N HN 1.388 nan 8.380 nan 0.000 0.553 52 G N -0.820 108.019 108.800 0.065 0.000 3.206 52 G HA2 -0.347 3.823 3.960 0.351 0.000 0.217 52 G HA3 -0.347 3.823 3.960 0.351 0.000 0.217 52 G C -0.143 174.747 174.900 -0.016 0.000 1.350 52 G CA 0.518 45.632 45.100 0.023 0.000 0.836 52 G HN 0.526 nan 8.290 nan 0.000 0.548 53 E N 2.227 122.408 120.200 -0.032 0.000 2.492 53 E HA 0.194 4.754 4.350 0.351 0.000 0.266 53 E C 0.690 177.107 176.600 -0.304 0.000 1.047 53 E CA 0.598 56.871 56.400 -0.211 0.000 0.968 53 E CB 0.156 29.700 29.700 -0.260 0.000 0.960 53 E HN 0.724 nan 8.360 nan 0.000 0.452 54 Q N 1.184 120.663 119.800 -0.536 0.000 2.245 54 Q HA 0.465 5.015 4.340 0.351 0.000 0.256 54 Q C -0.933 174.781 176.000 -0.477 0.000 0.942 54 Q CA -0.410 55.131 55.803 -0.437 0.000 0.896 54 Q CB 1.123 29.317 28.738 -0.906 0.000 1.272 54 Q HN 0.383 nan 8.270 nan 0.000 0.442 55 Y N -0.349 120.177 120.300 0.377 0.000 2.588 55 Y HA 0.485 5.245 4.550 0.350 0.000 0.343 55 Y C -0.277 175.993 175.900 0.617 0.000 1.065 55 Y CA -0.767 57.579 58.100 0.410 0.000 1.038 55 Y CB 2.496 41.143 38.460 0.312 0.000 1.297 55 Y HN 0.688 nan 8.280 nan 0.000 0.467 56 S N 0.972 117.109 115.700 0.728 0.000 2.537 56 S HA 0.562 5.242 4.470 0.351 0.000 0.270 56 S C -1.425 173.504 174.600 0.547 0.000 1.142 56 S CA -0.892 57.688 58.200 0.633 0.000 0.870 56 S CB 1.199 64.652 63.200 0.422 0.000 1.112 56 S HN 0.587 nan 8.310 nan 0.000 0.466 57 F N 2.435 122.570 119.950 0.308 0.000 2.538 57 F HA 0.492 5.226 4.527 0.345 0.000 0.371 57 F C 0.031 175.752 175.800 -0.131 0.000 1.087 57 F CA 0.508 58.347 58.000 -0.268 0.000 1.250 57 F CB 0.567 39.261 39.000 -0.511 0.000 1.110 57 F HN 0.787 nan 8.300 nan 0.000 0.570 58 D N 8.428 128.171 120.400 -1.095 0.000 2.469 58 D HA 0.310 5.160 4.640 0.351 0.000 0.251 58 D C -1.971 173.834 176.300 -0.825 0.000 1.173 58 D CA -2.378 51.233 54.000 -0.649 0.000 0.882 58 D CB 1.700 42.316 40.800 -0.307 0.000 1.129 58 D HN 0.229 nan 8.370 nan 0.000 0.549 59 P HA -0.041 nan 4.420 nan 0.000 0.225 59 P C 0.936 178.178 177.300 -0.097 0.000 1.148 59 P CA 0.733 63.727 63.100 -0.176 0.000 0.779 59 P CB 0.024 31.805 31.700 0.135 0.000 0.780 60 I N -3.550 116.948 120.570 -0.120 0.000 3.326 60 I HA 0.303 4.683 4.170 0.351 0.000 0.336 60 I C 0.011 176.071 176.117 -0.095 0.000 1.543 60 I CA -0.927 60.330 61.300 -0.071 0.000 1.013 60 I CB 0.133 38.121 38.000 -0.021 0.000 1.468 60 I HN -0.251 nan 8.210 nan 0.000 0.515 61 S N 1.284 116.892 115.700 -0.154 0.000 2.558 61 S HA 0.349 5.029 4.470 0.351 0.000 0.288 61 S C -2.398 172.150 174.600 -0.086 0.000 1.318 61 S CA -0.730 57.395 58.200 -0.125 0.000 1.056 61 S CB -0.158 62.940 63.200 -0.170 0.000 0.853 61 S HN 0.202 nan 8.310 nan 0.000 0.505 62 P HA 0.193 nan 4.420 nan 0.000 0.271 62 P C -0.216 177.055 177.300 -0.049 0.000 1.216 62 P CA -0.290 62.785 63.100 -0.042 0.000 0.776 62 P CB 0.348 32.035 31.700 -0.022 0.000 0.881 63 D N 1.373 121.743 120.400 -0.051 0.000 2.332 63 D HA 0.068 4.918 4.640 0.351 0.000 0.244 63 D C 1.133 177.408 176.300 -0.042 0.000 1.136 63 D CA 0.251 54.216 54.000 -0.057 0.000 0.884 63 D CB -0.289 40.475 40.800 -0.061 0.000 0.906 63 D HN 0.334 nan 8.370 nan 0.000 0.520 64 A N 0.058 122.861 122.820 -0.028 0.000 2.325 64 A HA 0.075 4.606 4.320 0.351 0.000 0.283 64 A C 0.943 178.519 177.584 -0.013 0.000 1.211 64 A CA -0.240 51.788 52.037 -0.015 0.000 0.850 64 A CB 0.164 19.162 19.000 -0.005 0.000 1.122 64 A HN 0.201 nan 8.150 nan 0.000 0.515 65 V N -1.665 118.248 119.914 -0.002 0.000 5.898 65 V HA -0.194 4.136 4.120 0.351 0.000 0.185 65 V C 0.842 176.932 176.094 -0.007 0.000 0.709 65 V CA 1.104 63.406 62.300 0.005 0.000 0.601 65 V CB -2.121 29.715 31.823 0.022 0.000 0.554 65 V HN 1.647 nan 8.190 nan 0.000 0.405 66 V N 0.605 120.513 119.914 -0.011 0.000 3.189 66 V HA 0.261 4.592 4.120 0.351 0.000 0.366 66 V C 1.119 177.209 176.094 -0.007 0.000 1.313 66 V CA 0.709 62.998 62.300 -0.019 0.000 1.302 66 V CB 0.009 31.819 31.823 -0.022 0.000 1.260 66 V HN 0.697 nan 8.190 nan 0.000 0.484 67 T N 0.451 115.008 114.554 0.004 0.000 4.252 67 T HA 0.081 4.641 4.350 0.351 0.000 0.227 67 T C 0.771 175.484 174.700 0.022 0.000 0.805 67 T CA 0.888 62.997 62.100 0.015 0.000 1.994 67 T CB -0.086 68.796 68.868 0.023 0.000 2.236 67 T HN 0.514 nan 8.240 nan 0.000 0.337 68 T N 1.794 116.371 114.554 0.038 0.000 2.776 68 T HA 0.211 4.771 4.350 0.351 0.000 0.292 68 T C 0.531 175.277 174.700 0.077 0.000 0.921 68 T CA -0.184 61.949 62.100 0.055 0.000 1.038 68 T CB -0.945 67.961 68.868 0.064 0.000 0.910 68 T HN 0.347 nan 8.240 nan 0.000 0.536 69 N N 3.972 122.710 118.700 0.063 0.000 2.280 69 N HA 0.212 5.163 4.740 0.351 0.000 0.192 69 N C 1.449 177.051 175.510 0.153 0.000 1.109 69 N CA -0.028 53.070 53.050 0.079 0.000 0.855 69 N CB 0.349 38.809 38.487 -0.044 0.000 0.974 69 N HN 0.603 nan 8.380 nan 0.000 0.482 70 I N 0.822 121.470 120.570 0.130 0.000 2.333 70 I HA -0.114 4.266 4.170 0.351 0.000 0.246 70 I C 2.417 178.636 176.117 0.170 0.000 1.106 70 I CA 0.582 61.964 61.300 0.136 0.000 1.411 70 I CB -0.136 37.937 38.000 0.122 0.000 1.082 70 I HN 0.105 nan 8.210 nan 0.000 0.420 71 A N 0.006 122.940 122.820 0.190 0.000 2.070 71 A HA -0.259 4.272 4.320 0.351 0.000 0.220 71 A C 2.050 179.735 177.584 0.168 0.000 1.159 71 A CA 0.989 53.158 52.037 0.219 0.000 0.656 71 A CB -1.138 17.954 19.000 0.153 0.000 0.800 71 A HN 0.685 nan 8.150 nan 0.000 0.453 72 W N 0.866 122.156 121.300 -0.018 0.000 2.331 72 W HA -0.231 4.642 4.660 0.354 0.000 0.291 72 W C 1.967 178.393 176.519 -0.154 0.000 1.214 72 W CA 1.949 59.254 57.345 -0.067 0.000 1.228 72 W CB -0.006 29.419 29.460 -0.059 0.000 1.135 72 W HN 0.346 nan 8.180 nan 0.000 0.537 73 Q N -0.826 118.873 119.800 -0.168 0.000 2.234 73 Q HA -0.203 4.347 4.340 0.351 0.000 0.206 73 Q C 0.898 176.399 176.000 -0.832 0.000 0.980 73 Q CA 1.548 57.010 55.803 -0.567 0.000 0.869 73 Q CB -0.698 27.640 28.738 -0.665 0.000 0.912 73 Q HN 0.585 nan 8.270 nan 0.000 0.436 74 Y N -0.614 119.518 120.300 -0.280 0.000 2.584 74 Y HA 0.193 4.954 4.550 0.352 0.000 0.254 74 Y C 0.960 176.663 175.900 -0.327 0.000 1.177 74 Y CA -0.515 57.410 58.100 -0.293 0.000 1.216 74 Y CB 0.254 38.611 38.460 -0.172 0.000 1.172 74 Y HN -0.084 nan 8.280 nan 0.000 0.529 75 S N -0.948 114.549 115.700 -0.338 0.000 2.669 75 S HA 0.143 4.823 4.470 0.351 0.000 0.270 75 S C 0.750 175.098 174.600 -0.420 0.000 1.225 75 S CA -0.580 57.428 58.200 -0.319 0.000 0.991 75 S CB 1.239 64.252 63.200 -0.312 0.000 0.987 75 S HN 0.169 nan 8.310 nan 0.000 0.552 76 D N 0.655 120.863 120.400 -0.320 0.000 2.144 76 D HA -0.061 4.789 4.640 0.351 0.000 0.200 76 D C 2.079 178.019 176.300 -0.600 0.000 0.978 76 D CA 0.909 54.683 54.000 -0.377 0.000 0.833 76 D CB -0.592 40.068 40.800 -0.234 0.000 0.961 76 D HN 0.366 nan 8.370 nan 0.000 0.470 77 V N 2.182 121.730 119.914 -0.610 0.000 2.392 77 V HA -0.237 4.093 4.120 0.351 0.000 0.249 77 V C 2.304 178.031 176.094 -0.612 0.000 1.059 77 V CA 1.589 63.519 62.300 -0.617 0.000 1.051 77 V CB -0.696 31.014 31.823 -0.190 0.000 0.658 77 V HN 0.287 nan 8.190 nan 0.000 0.455 78 N N 0.869 119.047 118.700 -0.870 0.000 2.120 78 N HA -0.161 4.790 4.740 0.351 0.000 0.188 78 N C 1.800 176.956 175.510 -0.590 0.000 1.024 78 N CA 1.926 54.327 53.050 -1.081 0.000 0.852 78 N CB -0.085 37.460 38.487 -1.571 0.000 1.003 78 N HN 0.365 nan 8.380 nan 0.000 0.424 79 V N 1.114 120.698 119.914 -0.550 0.000 2.343 79 V HA -0.179 4.151 4.120 0.351 0.000 0.247 79 V C 2.669 178.663 176.094 -0.166 0.000 1.051 79 V CA 1.251 63.380 62.300 -0.284 0.000 1.036 79 V CB -0.479 31.194 31.823 -0.251 0.000 0.654 79 V HN 0.136 nan 8.190 nan 0.000 0.451 80 V N 0.304 119.959 119.914 -0.432 0.000 2.295 80 V HA -0.259 4.071 4.120 0.351 0.000 0.246 80 V C 2.732 178.451 176.094 -0.625 0.000 1.049 80 V CA 2.041 63.968 62.300 -0.622 0.000 1.024 80 V CB -1.155 30.129 31.823 -0.899 0.000 0.648 80 V HN 0.561 nan 8.190 nan 0.000 0.447 81 A N -0.335 122.101 122.820 -0.640 0.000 1.908 81 A HA -0.176 4.354 4.320 0.351 0.000 0.218 81 A C 2.396 180.021 177.584 0.068 0.000 1.181 81 A CA 2.202 54.117 52.037 -0.204 0.000 0.627 81 A CB -0.687 18.405 19.000 0.155 0.000 0.818 81 A HN 0.343 nan 8.150 nan 0.000 0.445 82 V N -0.787 119.123 119.914 -0.007 0.000 2.307 82 V HA -0.262 4.068 4.120 0.351 0.000 0.245 82 V C 2.338 178.359 176.094 -0.120 0.000 1.045 82 V CA 2.407 64.695 62.300 -0.021 0.000 1.024 82 V CB -1.032 30.809 31.823 0.030 0.000 0.651 82 V HN 0.732 nan 8.190 nan 0.000 0.449 83 H N -1.185 117.827 119.070 -0.097 0.000 2.353 83 H HA -0.196 4.570 4.556 0.350 0.000 0.300 83 H C 2.342 177.646 175.328 -0.041 0.000 1.090 83 H CA 2.082 58.072 56.048 -0.096 0.000 1.327 83 H CB -0.126 29.576 29.762 -0.099 0.000 1.383 83 H HN 0.562 nan 8.280 nan 0.000 0.508 84 H N -0.037 119.037 119.070 0.007 0.000 2.387 84 H HA -0.046 4.719 4.556 0.348 0.000 0.299 84 H C 2.184 177.543 175.328 0.053 0.000 1.090 84 H CA 1.332 57.451 56.048 0.118 0.000 1.332 84 H CB -0.151 29.799 29.762 0.313 0.000 1.386 84 H HN 0.373 nan 8.280 nan 0.000 0.516 85 A N 0.459 123.326 122.820 0.078 0.000 1.902 85 A HA -0.105 4.426 4.320 0.351 0.000 0.217 85 A C 2.487 180.026 177.584 -0.076 0.000 1.181 85 A CA 1.496 53.565 52.037 0.054 0.000 0.623 85 A CB -0.838 18.205 19.000 0.073 0.000 0.818 85 A HN 0.469 nan 8.150 nan 0.000 0.443 86 L N -0.752 120.293 121.223 -0.297 0.000 2.046 86 L HA -0.177 4.374 4.340 0.351 0.000 0.208 86 L C 2.528 179.079 176.870 -0.533 0.000 1.077 86 L CA 1.109 55.512 54.840 -0.727 0.000 0.747 86 L CB -0.554 40.728 42.059 -1.294 0.000 0.896 86 L HN 0.360 nan 8.230 nan 0.000 0.432 87 L N -0.497 120.645 121.223 -0.135 0.000 2.131 87 L HA -0.163 4.388 4.340 0.351 0.000 0.210 87 L C 2.380 179.257 176.870 0.011 0.000 1.092 87 L CA 1.722 56.673 54.840 0.186 0.000 0.759 87 L CB -0.703 41.515 42.059 0.265 0.000 0.903 87 L HN 0.447 nan 8.230 nan 0.000 0.435 88 T N -4.981 109.467 114.554 -0.176 0.000 3.122 88 T HA 0.035 4.595 4.350 0.351 0.000 0.250 88 T C 1.767 176.261 174.700 -0.344 0.000 1.067 88 T CA 0.390 62.385 62.100 -0.174 0.000 0.966 88 T CB 0.070 68.803 68.868 -0.226 0.000 1.002 88 T HN 0.328 nan 8.240 nan 0.000 0.542 89 S N 0.997 116.407 115.700 -0.483 0.000 2.428 89 S HA 0.336 5.017 4.470 0.351 0.000 0.230 89 S C 2.113 176.503 174.600 -0.351 0.000 1.014 89 S CA 0.867 58.563 58.200 -0.839 0.000 0.957 89 S CB -0.741 62.088 63.200 -0.620 0.000 0.784 89 S HN 1.228 nan 8.310 nan 0.000 0.499 90 G N 0.439 109.141 108.800 -0.162 0.000 2.231 90 G HA2 -0.155 4.015 3.960 0.351 0.000 0.206 90 G HA3 -0.155 4.015 3.960 0.351 0.000 0.206 90 G C -0.039 174.879 174.900 0.030 0.000 0.996 90 G CA -0.039 45.053 45.100 -0.013 0.000 0.645 90 G HN 0.490 nan 8.290 nan 0.000 0.498 91 L N 2.822 124.020 121.223 -0.040 0.000 2.436 91 L HA 0.421 4.971 4.340 0.351 0.000 0.265 91 L C -1.182 175.755 176.870 0.111 0.000 1.168 91 L CA -1.717 53.119 54.840 -0.007 0.000 0.815 91 L CB 0.528 42.461 42.059 -0.209 0.000 1.109 91 L HN 0.057 nan 8.230 nan 0.000 0.462 92 P HA 0.112 nan 4.420 nan 0.000 0.279 92 P C -0.604 176.456 177.300 -0.400 0.000 1.239 92 P CA -0.374 62.662 63.100 -0.106 0.000 0.789 92 P CB 1.143 32.797 31.700 -0.078 0.000 0.933 93 V N 2.896 122.425 119.914 -0.642 0.000 2.694 93 V HA 0.247 4.578 4.120 0.351 0.000 0.306 93 V C 1.101 176.749 176.094 -0.744 0.000 1.054 93 V CA 1.213 62.773 62.300 -1.233 0.000 1.161 93 V CB -0.229 31.200 31.823 -0.657 0.000 0.916 93 V HN 1.056 nan 8.190 nan 0.000 0.490 94 S N 2.458 117.719 115.700 -0.732 0.000 2.636 94 S HA 0.351 5.031 4.470 0.351 0.000 0.266 94 S C -1.095 173.472 174.600 -0.054 0.000 1.116 94 S CA -1.152 56.900 58.200 -0.246 0.000 0.893 94 S CB 0.983 64.096 63.200 -0.146 0.000 1.171 94 S HN 0.598 nan 8.310 nan 0.000 0.482 95 E N 0.177 120.371 120.200 -0.010 0.000 2.366 95 E HA 0.569 5.129 4.350 0.351 0.000 0.266 95 E C -0.520 176.107 176.600 0.044 0.000 1.051 95 E CA -0.564 55.853 56.400 0.028 0.000 0.884 95 E CB 1.455 31.158 29.700 0.005 0.000 1.006 95 E HN 0.797 nan 8.360 nan 0.000 0.417 96 V N -0.816 119.115 119.914 0.028 0.000 3.012 96 V HA 0.432 4.762 4.120 0.351 0.000 0.307 96 V C -1.135 174.904 176.094 -0.091 0.000 1.166 96 V CA -1.179 61.105 62.300 -0.027 0.000 0.974 96 V CB 2.235 34.033 31.823 -0.042 0.000 1.040 96 V HN 0.457 nan 8.190 nan 0.000 0.428 97 D N 3.160 123.487 120.400 -0.121 0.000 2.181 97 D HA 0.782 5.632 4.640 0.351 0.000 0.248 97 D C -0.192 175.959 176.300 -0.249 0.000 1.020 97 D CA 0.079 53.984 54.000 -0.158 0.000 0.891 97 D CB 2.404 43.127 40.800 -0.129 0.000 1.187 97 D HN 0.963 nan 8.370 nan 0.000 0.443 98 I N -2.578 117.815 120.570 -0.296 0.000 3.074 98 I HA 0.665 5.045 4.170 0.351 0.000 0.310 98 I C -1.313 174.594 176.117 -0.350 0.000 1.153 98 I CA -1.041 60.031 61.300 -0.380 0.000 0.993 98 I CB 2.319 40.045 38.000 -0.456 0.000 1.237 98 I HN -0.031 nan 8.210 nan 0.000 0.443 99 V N 3.043 122.744 119.914 -0.354 0.000 2.482 99 V HA 0.420 4.751 4.120 0.351 0.000 0.295 99 V C 0.203 176.234 176.094 -0.104 0.000 1.026 99 V CA -0.449 61.735 62.300 -0.193 0.000 0.856 99 V CB 1.087 32.833 31.823 -0.129 0.000 1.001 99 V HN 1.122 nan 8.190 nan 0.000 0.424 100 C N 2.520 121.780 119.300 -0.067 0.000 2.656 100 C HA 1.026 5.696 4.460 0.351 0.000 0.404 100 C C 0.640 175.668 174.990 0.064 0.000 1.423 100 C CA -0.214 58.804 59.018 0.001 0.000 1.784 100 C CB 1.468 29.232 27.740 0.040 0.000 2.093 100 C HN 0.912 nan 8.230 nan 0.000 0.492 101 T N -0.793 113.811 114.554 0.084 0.000 2.924 101 T HA 0.736 5.297 4.350 0.351 0.000 0.291 101 T C -1.029 173.714 174.700 0.072 0.000 1.045 101 T CA -0.658 61.483 62.100 0.068 0.000 1.015 101 T CB 1.233 70.135 68.868 0.057 0.000 1.103 101 T HN 0.827 nan 8.240 nan 0.000 0.496 102 L N 1.672 122.940 121.223 0.076 0.000 2.410 102 L HA 0.496 5.046 4.340 0.351 0.000 0.270 102 L C -2.625 174.298 176.870 0.087 0.000 0.983 102 L CA -2.681 52.210 54.840 0.084 0.000 0.822 102 L CB 2.951 45.113 42.059 0.172 0.000 1.285 102 L HN 0.490 nan 8.230 nan 0.000 0.409 103 P HA 0.029 nan 4.420 nan 0.000 0.267 103 P C 0.912 178.294 177.300 0.137 0.000 1.201 103 P CA 0.029 63.183 63.100 0.091 0.000 0.775 103 P CB 0.718 32.468 31.700 0.085 0.000 0.854 104 L N 1.328 122.642 121.223 0.152 0.000 2.013 104 L HA -0.236 4.315 4.340 0.351 0.000 0.212 104 L C 2.195 179.235 176.870 0.283 0.000 1.073 104 L CA 2.564 57.553 54.840 0.249 0.000 0.753 104 L CB -1.269 40.922 42.059 0.219 0.000 0.890 104 L HN 0.520 nan 8.230 nan 0.000 0.432 105 T N -4.547 110.121 114.554 0.191 0.000 3.160 105 T HA -0.032 4.528 4.350 0.351 0.000 0.257 105 T C 1.510 176.301 174.700 0.151 0.000 1.147 105 T CA 0.478 62.675 62.100 0.162 0.000 1.064 105 T CB 0.043 68.972 68.868 0.102 0.000 0.949 105 T HN 0.229 nan 8.240 nan 0.000 0.526 106 E N 0.084 120.381 120.200 0.161 0.000 2.162 106 E HA 0.137 4.697 4.350 0.351 0.000 0.193 106 E C 1.500 178.171 176.600 0.119 0.000 0.953 106 E CA 0.380 56.872 56.400 0.153 0.000 0.849 106 E CB -0.382 29.421 29.700 0.172 0.000 0.810 106 E HN 0.648 nan 8.360 nan 0.000 0.470 107 Y N 0.006 120.289 120.300 -0.028 0.000 2.293 107 Y HA -0.127 4.634 4.550 0.351 0.000 0.291 107 Y C 0.143 175.850 175.900 -0.321 0.000 1.137 107 Y CA 1.088 59.060 58.100 -0.214 0.000 1.202 107 Y CB 0.293 38.529 38.460 -0.373 0.000 0.990 107 Y HN -0.105 nan 8.280 nan 0.000 0.537 108 Y N 0.749 121.180 120.300 0.217 0.000 2.429 108 Y HA 0.279 5.039 4.550 0.350 0.000 0.342 108 Y C 0.069 176.009 175.900 0.067 0.000 1.004 108 Y CA -1.574 56.607 58.100 0.135 0.000 1.075 108 Y CB 0.852 39.417 38.460 0.174 0.000 1.214 108 Y HN 0.066 nan 8.280 nan 0.000 0.455 109 D N 0.337 120.859 120.400 0.204 0.000 2.478 109 D HA 0.126 4.977 4.640 0.351 0.000 0.269 109 D C 0.931 177.291 176.300 0.100 0.000 1.232 109 D CA -0.784 53.282 54.000 0.109 0.000 1.059 109 D CB 0.463 41.299 40.800 0.061 0.000 1.104 109 D HN 0.638 nan 8.370 nan 0.000 0.566 110 R N -0.705 119.826 120.500 0.052 0.000 2.328 110 R HA -0.015 4.535 4.340 0.351 0.000 0.207 110 R C 0.179 176.491 176.300 0.020 0.000 1.056 110 R CA 0.928 57.044 56.100 0.026 0.000 1.016 110 R CB -0.884 29.418 30.300 0.004 0.000 0.872 110 R HN 0.398 nan 8.270 nan 0.000 0.471 111 N N 0.767 119.487 118.700 0.035 0.000 2.230 111 N HA 0.056 5.007 4.740 0.351 0.000 0.202 111 N C -0.609 174.917 175.510 0.025 0.000 1.119 111 N CA -0.279 52.786 53.050 0.024 0.000 0.851 111 N CB 0.381 38.885 38.487 0.027 0.000 0.990 111 N HN 0.163 nan 8.380 nan 0.000 0.497 112 N N 1.573 120.295 118.700 0.037 0.000 2.735 112 N HA -0.178 4.772 4.740 0.351 0.000 0.248 112 N C -1.075 174.476 175.510 0.069 0.000 1.083 112 N CA 1.056 54.086 53.050 -0.033 0.000 0.703 112 N CB -1.198 37.202 38.487 -0.144 0.000 1.005 112 N HN 0.551 nan 8.380 nan 0.000 0.550 113 Q N -0.527 119.413 119.800 0.234 0.000 2.377 113 Q HA 0.470 5.020 4.340 0.351 0.000 0.271 113 Q C -2.580 173.609 176.000 0.316 0.000 1.077 113 Q CA -1.924 54.041 55.803 0.270 0.000 0.820 113 Q CB 1.922 30.734 28.738 0.123 0.000 1.347 113 Q HN -0.062 nan 8.270 nan 0.000 0.444 114 P HA -0.153 nan 4.420 nan 0.000 0.260 114 P C -0.672 176.525 177.300 -0.172 0.000 1.172 114 P CA 0.363 63.374 63.100 -0.148 0.000 0.760 114 P CB 0.320 31.925 31.700 -0.160 0.000 0.773 115 N N 2.978 121.512 118.700 -0.277 0.000 2.719 115 N HA 0.003 4.954 4.740 0.351 0.000 0.243 115 N C 1.095 176.477 175.510 -0.213 0.000 1.104 115 N CA 0.123 53.072 53.050 -0.167 0.000 0.981 115 N CB 0.202 38.622 38.487 -0.111 0.000 1.290 115 N HN 0.318 nan 8.380 nan 0.000 0.513 116 T N -0.016 114.440 114.554 -0.162 0.000 2.759 116 T HA -0.213 4.348 4.350 0.351 0.000 0.269 116 T C 1.379 176.013 174.700 -0.110 0.000 1.042 116 T CA 1.290 63.306 62.100 -0.141 0.000 1.140 116 T CB -0.104 68.709 68.868 -0.091 0.000 0.864 116 T HN 0.584 nan 8.240 nan 0.000 0.455 117 E N 1.250 121.393 120.200 -0.095 0.000 2.051 117 E HA -0.211 4.349 4.350 0.351 0.000 0.192 117 E C 2.181 178.721 176.600 -0.101 0.000 0.991 117 E CA 1.311 57.656 56.400 -0.091 0.000 0.799 117 E CB -0.140 29.506 29.700 -0.090 0.000 0.748 117 E HN 0.451 nan 8.360 nan 0.000 0.449 118 N N 0.628 119.270 118.700 -0.096 0.000 2.120 118 N HA -0.143 4.807 4.740 0.351 0.000 0.188 118 N C 2.016 177.549 175.510 0.038 0.000 1.024 118 N CA 1.126 54.155 53.050 -0.035 0.000 0.852 118 N CB -0.276 38.233 38.487 0.036 0.000 1.003 118 N HN 0.286 nan 8.380 nan 0.000 0.424 119 I N 1.369 121.898 120.570 -0.069 0.000 2.163 119 I HA -0.218 4.163 4.170 0.351 0.000 0.243 119 I C 2.026 178.144 176.117 0.001 0.000 1.085 119 I CA 1.109 62.373 61.300 -0.061 0.000 1.347 119 I CB -0.146 37.734 38.000 -0.201 0.000 1.044 119 I HN 0.037 nan 8.210 nan 0.000 0.408 120 E N 0.537 120.722 120.200 -0.025 0.000 2.106 120 E HA -0.207 4.353 4.350 0.351 0.000 0.192 120 E C 2.157 178.761 176.600 0.006 0.000 0.984 120 E CA 0.874 57.267 56.400 -0.011 0.000 0.806 120 E CB -0.390 29.291 29.700 -0.032 0.000 0.750 120 E HN 0.407 nan 8.360 nan 0.000 0.458 121 R N 0.977 121.472 120.500 -0.008 0.000 2.096 121 R HA -0.173 4.378 4.340 0.351 0.000 0.235 121 R C 2.140 178.503 176.300 0.105 0.000 1.127 121 R CA 1.672 57.762 56.100 -0.017 0.000 0.968 121 R CB 0.049 30.242 30.300 -0.179 0.000 0.861 121 R HN -0.111 nan 8.270 nan 0.000 0.440 122 K N 0.902 121.413 120.400 0.186 0.000 2.057 122 K HA -0.096 4.435 4.320 0.351 0.000 0.206 122 K C 1.702 178.363 176.600 0.101 0.000 1.050 122 K CA 1.674 58.044 56.287 0.138 0.000 0.935 122 K CB 0.084 32.663 32.500 0.132 0.000 0.715 122 K HN 0.105 nan 8.250 nan 0.000 0.439 123 K N -0.240 120.234 120.400 0.124 0.000 2.057 123 K HA -0.031 4.500 4.320 0.351 0.000 0.206 123 K C 2.134 178.808 176.600 0.123 0.000 1.050 123 K CA 1.220 57.601 56.287 0.156 0.000 0.935 123 K CB -0.252 32.300 32.500 0.086 0.000 0.715 123 K HN 0.213 nan 8.250 nan 0.000 0.439 124 A N 1.842 124.693 122.820 0.052 0.000 1.933 124 A HA -0.242 4.289 4.320 0.351 0.000 0.218 124 A C 1.932 179.510 177.584 -0.010 0.000 1.175 124 A CA 1.893 53.942 52.037 0.021 0.000 0.628 124 A CB -0.687 18.309 19.000 -0.005 0.000 0.814 124 A HN 0.290 nan 8.150 nan 0.000 0.444 125 N N -0.509 118.145 118.700 -0.077 0.000 2.094 125 N HA -0.151 4.800 4.740 0.351 0.000 0.191 125 N C 1.059 176.423 175.510 -0.242 0.000 1.023 125 N CA 1.688 54.606 53.050 -0.219 0.000 0.857 125 N CB -0.549 37.704 38.487 -0.390 0.000 1.013 125 N HN 0.485 nan 8.380 nan 0.000 0.426 126 F N -0.071 119.849 119.950 -0.051 0.000 2.771 126 F HA 0.139 4.875 4.527 0.349 0.000 0.299 126 F C 1.936 177.737 175.800 0.000 0.000 1.177 126 F CA 0.169 58.144 58.000 -0.041 0.000 1.450 126 F CB 0.141 39.098 39.000 -0.073 0.000 1.114 126 F HN -0.016 nan 8.300 nan 0.000 0.587 127 R N 0.216 120.793 120.500 0.128 0.000 2.276 127 R HA 0.045 4.596 4.340 0.351 0.000 0.196 127 R C 0.418 176.756 176.300 0.064 0.000 0.961 127 R CA 0.060 56.215 56.100 0.092 0.000 1.024 127 R CB 0.048 30.382 30.300 0.056 0.000 0.940 127 R HN 0.125 nan 8.270 nan 0.000 0.480 128 K N 2.188 122.612 120.400 0.039 0.000 2.436 128 K HA -0.002 4.528 4.320 0.351 0.000 0.282 128 K C -0.292 176.332 176.600 0.039 0.000 1.044 128 K CA 0.576 56.873 56.287 0.017 0.000 1.028 128 K CB 0.525 33.008 32.500 -0.027 0.000 0.919 128 K HN -0.043 nan 8.250 nan 0.000 0.474 129 K N 2.953 123.372 120.400 0.031 0.000 2.350 129 K HA 0.221 4.752 4.320 0.351 0.000 0.279 129 K C 0.020 176.621 176.600 0.002 0.000 1.027 129 K CA -0.078 56.224 56.287 0.025 0.000 0.969 129 K CB 0.706 33.225 32.500 0.032 0.000 0.954 129 K HN 0.496 nan 8.250 nan 0.000 0.474 130 I N 1.097 121.633 120.570 -0.056 0.000 2.846 130 I HA 0.368 4.748 4.170 0.351 0.000 0.307 130 I C -0.720 175.403 176.117 0.010 0.000 1.053 130 I CA -0.386 60.875 61.300 -0.066 0.000 1.050 130 I CB 2.266 40.074 38.000 -0.321 0.000 1.239 130 I HN 0.802 nan 8.210 nan 0.000 0.439 131 T N 3.790 118.419 114.554 0.125 0.000 2.903 131 T HA 0.628 5.188 4.350 0.351 0.000 0.299 131 T C -1.282 173.542 174.700 0.207 0.000 1.093 131 T CA -0.718 61.465 62.100 0.138 0.000 1.002 131 T CB 1.851 70.793 68.868 0.123 0.000 1.127 131 T HN 0.480 nan 8.240 nan 0.000 0.488 132 L N 1.891 123.178 121.223 0.105 0.000 2.385 132 L HA 0.630 5.180 4.340 0.351 0.000 0.273 132 L C -1.133 175.661 176.870 -0.127 0.000 0.990 132 L CA -0.641 54.186 54.840 -0.021 0.000 0.821 132 L CB 1.844 43.931 42.059 0.046 0.000 1.279 132 L HN 0.699 nan 8.230 nan 0.000 0.412 133 N N 3.665 122.196 118.700 -0.283 0.000 2.442 133 N HA 0.434 5.385 4.740 0.351 0.000 0.265 133 N C 0.947 176.304 175.510 -0.256 0.000 1.138 133 N CA 0.869 53.732 53.050 -0.313 0.000 0.956 133 N CB 1.199 39.359 38.487 -0.544 0.000 1.067 133 N HN 0.944 nan 8.380 nan 0.000 0.474 134 G N 0.465 109.158 108.800 -0.178 0.000 2.148 134 G HA2 -0.128 4.043 3.960 0.351 0.000 0.254 134 G HA3 -0.128 4.043 3.960 0.351 0.000 0.254 134 G C 0.331 175.155 174.900 -0.126 0.000 0.981 134 G CA 0.153 45.162 45.100 -0.151 0.000 0.670 134 G HN 0.978 nan 8.290 nan 0.000 0.528 135 G N -1.338 107.402 108.800 -0.100 0.000 2.608 135 G HA2 0.565 4.736 3.960 0.351 0.000 0.291 135 G HA3 0.565 4.736 3.960 0.351 0.000 0.291 135 G C -1.615 173.272 174.900 -0.023 0.000 1.425 135 G CA -0.197 44.866 45.100 -0.062 0.000 0.787 135 G HN 0.151 nan 8.290 nan 0.000 0.484 136 D N 0.424 120.816 120.400 -0.013 0.000 2.229 136 D HA 0.571 5.421 4.640 0.351 0.000 0.249 136 D C 0.385 176.714 176.300 0.049 0.000 1.027 136 D CA 0.021 54.019 54.000 -0.003 0.000 0.923 136 D CB 1.938 42.708 40.800 -0.050 0.000 1.174 136 D HN 0.549 nan 8.370 nan 0.000 0.443 137 T N -1.876 112.728 114.554 0.084 0.000 2.950 137 T HA 0.557 5.117 4.350 0.351 0.000 0.288 137 T C 0.172 174.989 174.700 0.195 0.000 1.035 137 T CA -0.751 61.476 62.100 0.211 0.000 1.028 137 T CB 0.639 69.615 68.868 0.180 0.000 1.109 137 T HN 0.053 nan 8.240 nan 0.000 0.514 138 F N 0.908 120.958 119.950 0.167 0.000 2.440 138 F HA 0.422 5.159 4.527 0.351 0.000 0.323 138 F C 1.409 177.293 175.800 0.139 0.000 1.192 138 F CA -0.244 57.815 58.000 0.099 0.000 1.252 138 F CB 0.549 39.568 39.000 0.031 0.000 1.214 138 F HN 0.534 nan 8.300 nan 0.000 0.578 139 T N 3.321 118.025 114.554 0.250 0.000 2.791 139 T HA 0.469 5.030 4.350 0.351 0.000 0.288 139 T C -0.099 174.672 174.700 0.117 0.000 0.999 139 T CA -0.455 61.748 62.100 0.171 0.000 0.952 139 T CB 0.263 69.181 68.868 0.084 0.000 0.938 139 T HN 0.242 nan 8.240 nan 0.000 0.444 140 I N 4.619 125.252 120.570 0.106 0.000 2.379 140 I HA 0.200 4.580 4.170 0.351 0.000 0.290 140 I C 1.111 177.226 176.117 -0.004 0.000 1.063 140 I CA -0.475 60.816 61.300 -0.016 0.000 1.351 140 I CB 0.726 38.674 38.000 -0.086 0.000 1.410 140 I HN 0.462 nan 8.210 nan 0.000 0.505 141 K N 3.932 124.311 120.400 -0.035 0.000 2.878 141 K HA 0.133 4.664 4.320 0.351 0.000 0.204 141 K C -0.023 176.553 176.600 -0.041 0.000 1.093 141 K CA 0.120 56.393 56.287 -0.023 0.000 1.250 141 K CB -0.308 32.178 32.500 -0.023 0.000 1.692 141 K HN 0.476 nan 8.250 nan 0.000 0.470 142 D N 1.154 121.519 120.400 -0.059 0.000 2.351 142 D HA 0.175 5.025 4.640 0.351 0.000 0.251 142 D C -1.198 175.039 176.300 -0.104 0.000 1.137 142 D CA -0.100 53.862 54.000 -0.063 0.000 0.879 142 D CB 0.830 41.595 40.800 -0.058 0.000 1.181 142 D HN -0.158 nan 8.370 nan 0.000 0.448 143 V N 4.845 124.712 119.914 -0.079 0.000 2.409 143 V HA 0.356 4.686 4.120 0.351 0.000 0.291 143 V C 0.104 176.165 176.094 -0.054 0.000 1.020 143 V CA -0.774 61.464 62.300 -0.103 0.000 0.848 143 V CB 1.467 33.265 31.823 -0.041 0.000 0.990 143 V HN 0.489 nan 8.190 nan 0.000 0.430 144 K N 3.190 123.545 120.400 -0.074 0.000 2.203 144 K HA 0.827 5.358 4.320 0.351 0.000 0.251 144 K C -1.349 175.258 176.600 0.012 0.000 0.944 144 K CA -0.810 55.464 56.287 -0.022 0.000 0.829 144 K CB 2.674 35.156 32.500 -0.031 0.000 1.125 144 K HN 0.414 nan 8.250 nan 0.000 0.430 145 V N 3.566 123.521 119.914 0.070 0.000 2.487 145 V HA 0.418 4.749 4.120 0.351 0.000 0.298 145 V C -0.439 175.746 176.094 0.152 0.000 1.028 145 V CA -0.728 61.647 62.300 0.124 0.000 0.860 145 V CB 1.506 33.435 31.823 0.176 0.000 0.991 145 V HN 0.736 nan 8.190 nan 0.000 0.427 146 M N 7.015 126.646 119.600 0.051 0.000 2.578 146 M HA 0.553 5.243 4.480 0.351 0.000 0.321 146 M C -2.639 173.488 176.300 -0.288 0.000 1.182 146 M CA -1.858 53.374 55.300 -0.113 0.000 0.965 146 M CB 3.039 35.604 32.600 -0.058 0.000 1.694 146 M HN 0.370 nan 8.290 nan 0.000 0.461 147 P HA 0.195 nan 4.420 nan 0.000 0.276 147 P C -1.155 176.023 177.300 -0.203 0.000 1.252 147 P CA -0.264 62.462 63.100 -0.623 0.000 0.802 147 P CB 0.759 31.876 31.700 -0.972 0.000 1.035 148 E N 0.081 120.238 120.200 -0.071 0.000 2.405 148 E HA 0.151 4.712 4.350 0.351 0.000 0.253 148 E C 0.743 177.343 176.600 0.001 0.000 1.257 148 E CA -0.381 56.011 56.400 -0.012 0.000 0.960 148 E CB 0.043 29.756 29.700 0.022 0.000 1.077 148 E HN 0.424 nan 8.360 nan 0.000 0.512 149 S N -0.864 114.839 115.700 0.004 0.000 2.557 149 S HA -0.317 4.363 4.470 0.351 0.000 0.240 149 S C 1.488 176.086 174.600 -0.003 0.000 1.210 149 S CA 1.780 59.981 58.200 0.001 0.000 2.526 149 S CB -1.436 61.772 63.200 0.014 0.000 1.373 149 S HN 0.623 nan 8.310 nan 0.000 0.497 150 I N 2.964 123.539 120.570 0.008 0.000 2.194 150 I HA -0.178 4.202 4.170 0.351 0.000 0.246 150 I C -0.801 175.332 176.117 0.026 0.000 1.093 150 I CA 2.022 63.333 61.300 0.018 0.000 1.355 150 I CB -1.459 36.561 38.000 0.034 0.000 1.046 150 I HN 0.359 nan 8.210 nan 0.000 0.413 151 P HA -0.140 nan 4.420 nan 0.000 0.218 151 P C 1.493 178.813 177.300 0.033 0.000 1.149 151 P CA 1.686 64.784 63.100 -0.003 0.000 0.817 151 P CB -0.001 31.679 31.700 -0.033 0.000 0.785 152 A N -0.262 122.565 122.820 0.012 0.000 1.930 152 A HA -0.005 4.526 4.320 0.351 0.000 0.217 152 A C 2.271 179.840 177.584 -0.026 0.000 1.175 152 A CA 1.844 53.881 52.037 -0.000 0.000 0.627 152 A CB -1.618 17.377 19.000 -0.009 0.000 0.815 152 A HN 0.303 nan 8.150 nan 0.000 0.443 153 G N -2.896 105.884 108.800 -0.033 0.000 3.042 153 G HA2 0.080 4.250 3.960 0.351 0.000 0.212 153 G HA3 0.080 4.250 3.960 0.351 0.000 0.212 153 G C 1.124 175.970 174.900 -0.089 0.000 1.166 153 G CA 0.550 45.589 45.100 -0.102 0.000 0.767 153 G HN 0.461 nan 8.290 nan 0.000 0.546 154 Y N 1.687 121.915 120.300 -0.121 0.000 2.165 154 Y HA -0.178 4.582 4.550 0.350 0.000 0.286 154 Y C 2.602 178.425 175.900 -0.129 0.000 1.155 154 Y CA 1.868 59.902 58.100 -0.110 0.000 1.164 154 Y CB 0.147 38.556 38.460 -0.084 0.000 0.978 154 Y HN 0.218 nan 8.280 nan 0.000 0.513 155 E N -0.441 119.630 120.200 -0.214 0.000 2.023 155 E HA -0.213 4.347 4.350 0.351 0.000 0.196 155 E C 2.425 178.816 176.600 -0.349 0.000 1.003 155 E CA 1.791 58.026 56.400 -0.275 0.000 0.809 155 E CB -0.835 28.779 29.700 -0.144 0.000 0.755 155 E HN 0.387 nan 8.360 nan 0.000 0.449 156 V N 1.782 121.468 119.914 -0.380 0.000 2.332 156 V HA -0.249 4.081 4.120 0.351 0.000 0.248 156 V C 2.581 178.424 176.094 -0.418 0.000 1.055 156 V CA 1.400 63.409 62.300 -0.485 0.000 1.038 156 V CB -0.519 30.807 31.823 -0.829 0.000 0.651 156 V HN 0.217 nan 8.190 nan 0.000 0.450 157 L N -0.663 120.328 121.223 -0.388 0.000 2.079 157 L HA -0.264 4.287 4.340 0.351 0.000 0.210 157 L C 2.647 179.320 176.870 -0.329 0.000 1.081 157 L CA 1.601 56.247 54.840 -0.323 0.000 0.752 157 L CB -0.581 41.340 42.059 -0.230 0.000 0.896 157 L HN 0.397 nan 8.230 nan 0.000 0.433 158 Q N -0.493 119.037 119.800 -0.449 0.000 2.170 158 Q HA -0.188 4.363 4.340 0.351 0.000 0.203 158 Q C 1.956 177.821 176.000 -0.225 0.000 0.976 158 Q CA 1.067 56.648 55.803 -0.369 0.000 0.858 158 Q CB 0.078 28.550 28.738 -0.442 0.000 0.907 158 Q HN 0.468 nan 8.270 nan 0.000 0.433 159 E N -0.023 120.044 120.200 -0.222 0.000 2.299 159 E HA -0.020 4.540 4.350 0.351 0.000 0.193 159 E C 0.148 176.670 176.600 -0.131 0.000 0.998 159 E CA 0.195 56.507 56.400 -0.146 0.000 0.851 159 E CB 0.136 29.762 29.700 -0.123 0.000 0.795 159 E HN 0.170 nan 8.360 nan 0.000 0.492 160 L N 2.167 123.274 121.223 -0.193 0.000 2.439 160 L HA 0.053 4.603 4.340 0.351 0.000 0.269 160 L C 0.436 177.252 176.870 -0.091 0.000 1.179 160 L CA 0.090 54.822 54.840 -0.180 0.000 0.828 160 L CB 0.328 42.212 42.059 -0.293 0.000 1.106 160 L HN -0.123 nan 8.230 nan 0.000 0.467 161 D N 0.471 120.849 120.400 -0.036 0.000 2.362 161 D HA 0.038 4.888 4.640 0.351 0.000 0.242 161 D C 0.835 177.128 176.300 -0.013 0.000 1.132 161 D CA -0.054 53.938 54.000 -0.012 0.000 0.907 161 D CB 0.965 41.774 40.800 0.015 0.000 1.195 161 D HN 0.558 nan 8.370 nan 0.000 0.429 162 E N 1.005 121.200 120.200 -0.007 0.000 2.219 162 E HA -0.151 4.409 4.350 0.351 0.000 0.198 162 E C 1.619 178.226 176.600 0.011 0.000 0.998 162 E CA 0.989 57.388 56.400 -0.001 0.000 0.818 162 E CB -0.108 29.593 29.700 0.003 0.000 0.741 162 E HN 0.520 nan 8.360 nan 0.000 0.477 163 L N 0.524 121.759 121.223 0.019 0.000 2.179 163 L HA -0.037 4.513 4.340 0.351 0.000 0.208 163 L C 0.800 177.699 176.870 0.049 0.000 1.096 163 L CA 0.300 55.158 54.840 0.031 0.000 0.779 163 L CB -0.253 41.824 42.059 0.030 0.000 0.922 163 L HN 0.098 nan 8.230 nan 0.000 0.443 164 D N 0.480 120.914 120.400 0.058 0.000 2.393 164 D HA 0.220 5.070 4.640 0.351 0.000 0.246 164 D C 0.213 176.563 176.300 0.083 0.000 1.275 164 D CA 0.450 54.513 54.000 0.104 0.000 0.979 164 D CB 1.103 41.985 40.800 0.137 0.000 1.101 164 D HN 0.088 nan 8.370 nan 0.000 0.505 165 S N -0.308 115.475 115.700 0.138 0.000 2.562 165 S HA 0.402 5.083 4.470 0.351 0.000 0.274 165 S C -1.152 173.543 174.600 0.159 0.000 1.160 165 S CA -1.017 57.252 58.200 0.115 0.000 0.933 165 S CB 1.176 64.460 63.200 0.140 0.000 1.100 165 S HN 0.288 nan 8.310 nan 0.000 0.468 166 L N 2.847 124.104 121.223 0.056 0.000 2.289 166 L HA 0.726 5.276 4.340 0.351 0.000 0.285 166 L C -0.871 176.000 176.870 0.002 0.000 1.049 166 L CA -0.751 54.110 54.840 0.035 0.000 0.804 166 L CB 1.191 43.194 42.059 -0.093 0.000 1.195 166 L HN 0.838 nan 8.230 nan 0.000 0.428 167 L N 6.749 127.939 121.223 -0.055 0.000 2.255 167 L HA 0.530 5.080 4.340 0.351 0.000 0.289 167 L C -0.793 175.929 176.870 -0.246 0.000 1.046 167 L CA 0.202 54.897 54.840 -0.242 0.000 0.816 167 L CB 0.460 42.172 42.059 -0.578 0.000 1.197 167 L HN 0.539 nan 8.230 nan 0.000 0.427 168 I N 6.684 127.126 120.570 -0.213 0.000 2.312 168 I HA 0.348 4.728 4.170 0.351 0.000 0.290 168 I C -0.439 175.557 176.117 -0.201 0.000 1.008 168 I CA -0.315 60.880 61.300 -0.176 0.000 1.226 168 I CB 1.108 39.045 38.000 -0.106 0.000 1.371 168 I HN 0.488 nan 8.210 nan 0.000 0.468 169 I N 5.455 125.907 120.570 -0.196 0.000 2.362 169 I HA 0.246 4.626 4.170 0.351 0.000 0.289 169 I C -0.687 175.366 176.117 -0.105 0.000 0.994 169 I CA -0.326 60.870 61.300 -0.174 0.000 1.158 169 I CB 1.531 39.418 38.000 -0.188 0.000 1.315 169 I HN 0.503 nan 8.210 nan 0.000 0.451 170 D N 7.216 127.572 120.400 -0.074 0.000 2.453 170 D HA 0.331 5.182 4.640 0.351 0.000 0.238 170 D C -1.298 174.980 176.300 -0.036 0.000 1.088 170 D CA -0.464 53.509 54.000 -0.046 0.000 0.854 170 D CB 1.387 42.171 40.800 -0.027 0.000 1.076 170 D HN 0.212 nan 8.370 nan 0.000 0.533 171 L N 4.504 125.704 121.223 -0.038 0.000 2.262 171 L HA 0.771 5.322 4.340 0.351 0.000 0.288 171 L C 0.313 177.161 176.870 -0.037 0.000 1.035 171 L CA -0.058 54.762 54.840 -0.034 0.000 0.820 171 L CB 0.918 42.956 42.059 -0.035 0.000 1.204 171 L HN 0.442 nan 8.230 nan 0.000 0.424 172 G N 2.561 111.339 108.800 -0.036 0.000 2.795 172 G HA2 0.446 4.616 3.960 0.351 0.000 0.267 172 G HA3 0.446 4.616 3.960 0.351 0.000 0.267 172 G C 0.660 175.526 174.900 -0.057 0.000 1.362 172 G CA -0.206 44.865 45.100 -0.049 0.000 1.048 172 G HN 0.751 nan 8.290 nan 0.000 0.547 173 G N -1.281 107.474 108.800 -0.075 0.000 2.418 173 G HA2 0.056 4.227 3.960 0.351 0.000 0.217 173 G HA3 0.056 4.227 3.960 0.351 0.000 0.217 173 G C 1.260 176.115 174.900 -0.075 0.000 1.158 173 G CA 2.188 47.237 45.100 -0.085 0.000 0.771 173 G HN 1.223 nan 8.290 nan 0.000 0.545 174 T N -2.632 111.880 114.554 -0.070 0.000 3.262 174 T HA 0.371 4.931 4.350 0.351 0.000 0.300 174 T C 0.300 174.983 174.700 -0.028 0.000 0.959 174 T CA 0.537 62.604 62.100 -0.054 0.000 0.936 174 T CB 0.430 69.257 68.868 -0.070 0.000 1.169 174 T HN 0.480 nan 8.240 nan 0.000 0.532 175 T N 0.179 114.720 114.554 -0.022 0.000 2.900 175 T HA 0.746 5.306 4.350 0.351 0.000 0.303 175 T C -1.623 173.080 174.700 0.005 0.000 1.142 175 T CA -0.936 61.166 62.100 0.003 0.000 1.007 175 T CB 2.237 71.112 68.868 0.011 0.000 1.156 175 T HN 0.198 nan 8.240 nan 0.000 0.490 176 L N 1.861 123.100 121.223 0.027 0.000 2.471 176 L HA 0.618 5.168 4.340 0.351 0.000 0.263 176 L C -1.846 175.059 176.870 0.057 0.000 0.985 176 L CA -0.288 54.565 54.840 0.021 0.000 0.868 176 L CB 1.249 43.314 42.059 0.010 0.000 1.203 176 L HN 0.720 nan 8.230 nan 0.000 0.429 177 D N 5.840 126.267 120.400 0.045 0.000 2.256 177 D HA 0.595 5.445 4.640 0.351 0.000 0.246 177 D C -0.446 175.874 176.300 0.034 0.000 1.042 177 D CA 0.138 54.187 54.000 0.083 0.000 0.841 177 D CB 2.575 43.423 40.800 0.081 0.000 1.223 177 D HN 0.414 nan 8.370 nan 0.000 0.470 178 I N 1.043 121.658 120.570 0.075 0.000 2.498 178 I HA 0.335 4.715 4.170 0.351 0.000 0.290 178 I C -0.117 176.032 176.117 0.053 0.000 1.032 178 I CA -0.643 60.606 61.300 -0.084 0.000 1.073 178 I CB 1.951 39.751 38.000 -0.335 0.000 1.251 178 I HN 0.310 nan 8.210 nan 0.000 0.426 179 S N 4.656 120.331 115.700 -0.042 0.000 2.595 179 S HA 0.606 5.286 4.470 0.351 0.000 0.281 179 S C -1.097 173.538 174.600 0.059 0.000 1.117 179 S CA -0.802 57.468 58.200 0.117 0.000 0.873 179 S CB 2.505 65.751 63.200 0.077 0.000 1.108 179 S HN 0.675 nan 8.310 nan 0.000 0.477 180 Q N 1.359 121.274 119.800 0.192 0.000 2.290 180 Q HA 0.631 5.181 4.340 0.351 0.000 0.269 180 Q C -2.001 174.058 176.000 0.098 0.000 1.016 180 Q CA -0.656 55.243 55.803 0.160 0.000 0.754 180 Q CB 1.764 30.710 28.738 0.346 0.000 1.247 180 Q HN 0.709 nan 8.270 nan 0.000 0.451 181 V N 4.482 124.426 119.914 0.050 0.000 2.540 181 V HA 0.428 4.758 4.120 0.351 0.000 0.302 181 V C 0.036 176.142 176.094 0.020 0.000 1.035 181 V CA -0.987 61.328 62.300 0.024 0.000 0.873 181 V CB 1.732 33.557 31.823 0.004 0.000 0.992 181 V HN 0.866 nan 8.190 nan 0.000 0.428 182 M N 2.625 122.237 119.600 0.021 0.000 2.245 182 M HA 0.244 4.935 4.480 0.351 0.000 0.330 182 M C 1.082 177.374 176.300 -0.013 0.000 1.098 182 M CA 0.192 55.501 55.300 0.016 0.000 1.172 182 M CB 0.074 32.686 32.600 0.019 0.000 1.467 182 M HN 0.836 nan 8.290 nan 0.000 0.454 183 G N 1.861 110.643 108.800 -0.029 0.000 2.391 183 G HA2 0.027 4.197 3.960 0.351 0.000 0.234 183 G HA3 0.027 4.197 3.960 0.351 0.000 0.234 183 G C 0.292 175.159 174.900 -0.055 0.000 1.284 183 G CA -0.350 44.708 45.100 -0.069 0.000 0.873 183 G HN 0.850 nan 8.290 nan 0.000 0.549 184 K N -0.061 120.287 120.400 -0.088 0.000 3.069 184 K HA -0.192 4.339 4.320 0.351 0.000 0.267 184 K C 0.398 177.002 176.600 0.006 0.000 1.082 184 K CA 0.395 56.645 56.287 -0.062 0.000 0.782 184 K CB -1.265 31.210 32.500 -0.042 0.000 1.230 184 K HN 0.539 nan 8.250 nan 0.000 0.488 185 L N -0.882 120.351 121.223 0.018 0.000 3.739 185 L HA -0.263 4.288 4.340 0.351 0.000 0.442 185 L C 0.929 177.824 176.870 0.042 0.000 1.241 185 L CA 1.461 56.336 54.840 0.057 0.000 0.819 185 L CB -2.026 40.110 42.059 0.129 0.000 1.679 185 L HN 0.331 nan 8.230 nan 0.000 0.889 186 S N -0.564 115.149 115.700 0.022 0.000 2.607 186 S HA 0.504 5.185 4.470 0.351 0.000 0.224 186 S C 1.035 175.647 174.600 0.020 0.000 0.969 186 S CA 0.552 58.764 58.200 0.020 0.000 0.927 186 S CB 0.233 63.441 63.200 0.012 0.000 0.772 186 S HN 1.015 nan 8.310 nan 0.000 0.533 187 G N 0.670 109.481 108.800 0.019 0.000 2.329 187 G HA2 0.201 4.372 3.960 0.351 0.000 0.308 187 G HA3 0.201 4.372 3.960 0.351 0.000 0.308 187 G C -1.403 173.493 174.900 -0.005 0.000 1.587 187 G CA -1.169 43.936 45.100 0.009 0.000 0.978 187 G HN 0.173 nan 8.290 nan 0.000 0.685 188 I N 1.744 122.293 120.570 -0.036 0.000 2.315 188 I HA 0.314 4.694 4.170 0.351 0.000 0.291 188 I C 1.468 177.568 176.117 -0.029 0.000 1.006 188 I CA -0.292 60.972 61.300 -0.061 0.000 1.265 188 I CB 1.766 39.657 38.000 -0.183 0.000 1.387 188 I HN 0.575 nan 8.210 nan 0.000 0.475 189 S N 5.710 121.419 115.700 0.015 0.000 2.388 189 S HA 0.077 4.757 4.470 0.351 0.000 0.223 189 S C 0.540 175.154 174.600 0.023 0.000 1.034 189 S CA 0.899 59.120 58.200 0.034 0.000 0.963 189 S CB 0.222 63.471 63.200 0.081 0.000 0.827 189 S HN 0.696 nan 8.310 nan 0.000 0.481 190 K N -0.323 120.114 120.400 0.062 0.000 2.598 190 K HA 0.451 4.982 4.320 0.351 0.000 0.271 190 K C -2.232 174.469 176.600 0.169 0.000 0.947 190 K CA -0.561 55.751 56.287 0.041 0.000 0.854 190 K CB 1.085 33.517 32.500 -0.113 0.000 1.401 190 K HN 0.229 nan 8.250 nan 0.000 0.415 191 I N 3.250 123.895 120.570 0.124 0.000 2.533 191 I HA 0.338 4.718 4.170 0.351 0.000 0.290 191 I C -1.559 174.703 176.117 0.242 0.000 1.056 191 I CA -0.830 60.591 61.300 0.203 0.000 1.057 191 I CB 2.060 40.121 38.000 0.101 0.000 1.240 191 I HN 0.612 nan 8.210 nan 0.000 0.423 192 Y N 5.009 125.463 120.300 0.257 0.000 2.402 192 Y HA 0.618 5.378 4.550 0.350 0.000 0.325 192 Y C 0.119 176.110 175.900 0.153 0.000 1.009 192 Y CA -0.657 57.569 58.100 0.209 0.000 1.278 192 Y CB 1.640 40.308 38.460 0.346 0.000 1.105 192 Y HN 0.585 nan 8.280 nan 0.000 0.476 193 G N 3.287 112.196 108.800 0.180 0.000 2.367 193 G HA2 0.383 4.553 3.960 0.351 0.000 0.314 193 G HA3 0.383 4.553 3.960 0.351 0.000 0.314 193 G C -1.625 173.388 174.900 0.188 0.000 1.130 193 G CA -0.349 44.857 45.100 0.176 0.000 0.864 193 G HN 0.531 nan 8.290 nan 0.000 0.486 194 D N 0.439 120.952 120.400 0.188 0.000 2.476 194 D HA 0.239 5.089 4.640 0.351 0.000 0.251 194 D C 0.715 177.070 176.300 0.093 0.000 1.291 194 D CA -0.612 53.487 54.000 0.166 0.000 0.939 194 D CB 1.362 42.287 40.800 0.208 0.000 1.221 194 D HN 0.252 nan 8.370 nan 0.000 0.567 195 S N 1.229 116.970 115.700 0.069 0.000 2.618 195 S HA 0.072 4.753 4.470 0.351 0.000 0.242 195 S C 1.187 175.807 174.600 0.032 0.000 0.972 195 S CA 0.050 58.276 58.200 0.044 0.000 1.004 195 S CB -0.177 63.048 63.200 0.041 0.000 0.778 195 S HN 0.273 nan 8.310 nan 0.000 0.459 196 S N 0.620 116.343 115.700 0.039 0.000 2.497 196 S HA 0.428 5.108 4.470 0.351 0.000 0.218 196 S C 0.307 174.916 174.600 0.015 0.000 1.023 196 S CA -0.450 57.766 58.200 0.027 0.000 0.913 196 S CB -0.209 63.013 63.200 0.037 0.000 0.800 196 S HN 0.500 nan 8.310 nan 0.000 0.505 197 L N 0.702 121.934 121.223 0.015 0.000 2.370 197 L HA 0.802 5.353 4.340 0.351 0.000 0.266 197 L C 0.103 176.968 176.870 -0.008 0.000 1.002 197 L CA -0.490 54.351 54.840 0.001 0.000 0.818 197 L CB 2.149 44.209 42.059 0.001 0.000 1.325 197 L HN 0.411 nan 8.230 nan 0.000 0.418 198 G N 0.333 109.121 108.800 -0.020 0.000 2.550 198 G HA2 0.381 4.552 3.960 0.351 0.000 0.293 198 G HA3 0.381 4.552 3.960 0.351 0.000 0.293 198 G C 0.143 175.021 174.900 -0.036 0.000 1.402 198 G CA -0.477 44.605 45.100 -0.031 0.000 0.784 198 G HN 0.244 nan 8.290 nan 0.000 0.482 199 V N 1.056 120.944 119.914 -0.044 0.000 2.568 199 V HA -0.185 4.146 4.120 0.351 0.000 0.253 199 V C 3.140 179.206 176.094 -0.047 0.000 1.072 199 V CA 2.847 65.120 62.300 -0.045 0.000 1.084 199 V CB -0.455 31.336 31.823 -0.052 0.000 0.676 199 V HN 0.977 nan 8.190 nan 0.000 0.469 200 S N 0.201 115.868 115.700 -0.054 0.000 2.465 200 S HA -0.210 4.471 4.470 0.351 0.000 0.241 200 S C 1.859 176.433 174.600 -0.042 0.000 1.000 200 S CA 1.601 59.767 58.200 -0.056 0.000 0.964 200 S CB -0.573 62.588 63.200 -0.064 0.000 0.763 200 S HN 0.467 nan 8.310 nan 0.000 0.512 201 L N 1.734 122.936 121.223 -0.035 0.000 2.046 201 L HA 0.029 4.580 4.340 0.351 0.000 0.208 201 L C 2.428 179.283 176.870 -0.025 0.000 1.077 201 L CA 1.550 56.374 54.840 -0.027 0.000 0.747 201 L CB -0.599 41.447 42.059 -0.023 0.000 0.896 201 L HN 0.257 nan 8.230 nan 0.000 0.432 202 V N -1.365 118.533 119.914 -0.027 0.000 2.488 202 V HA -0.186 4.144 4.120 0.351 0.000 0.246 202 V C 2.381 178.461 176.094 -0.023 0.000 1.046 202 V CA 1.865 64.152 62.300 -0.023 0.000 1.053 202 V CB -1.064 30.745 31.823 -0.023 0.000 0.679 202 V HN 0.490 nan 8.190 nan 0.000 0.458 203 T N -0.421 114.114 114.554 -0.032 0.000 2.777 203 T HA -0.201 4.360 4.350 0.351 0.000 0.266 203 T C 2.155 176.836 174.700 -0.032 0.000 1.040 203 T CA 1.925 64.004 62.100 -0.036 0.000 1.141 203 T CB -0.293 68.543 68.868 -0.054 0.000 0.868 203 T HN 0.492 nan 8.240 nan 0.000 0.444 204 S N 0.875 116.555 115.700 -0.032 0.000 2.368 204 S HA -0.054 4.627 4.470 0.351 0.000 0.225 204 S C 2.387 176.976 174.600 -0.019 0.000 1.030 204 S CA 1.277 59.460 58.200 -0.028 0.000 0.999 204 S CB -0.537 62.646 63.200 -0.028 0.000 0.844 204 S HN 0.508 nan 8.310 nan 0.000 0.459 205 A N 0.941 123.752 122.820 -0.016 0.000 1.858 205 A HA -0.031 4.499 4.320 0.351 0.000 0.216 205 A C 2.353 179.934 177.584 -0.006 0.000 1.190 205 A CA 1.916 53.947 52.037 -0.010 0.000 0.617 205 A CB -1.215 17.779 19.000 -0.009 0.000 0.827 205 A HN 0.449 nan 8.150 nan 0.000 0.443 206 V N 0.294 120.205 119.914 -0.005 0.000 2.287 206 V HA -0.312 4.018 4.120 0.351 0.000 0.248 206 V C 2.480 178.575 176.094 0.002 0.000 1.053 206 V CA 2.459 64.760 62.300 0.002 0.000 1.027 206 V CB -0.730 31.096 31.823 0.005 0.000 0.646 206 V HN 0.553 nan 8.190 nan 0.000 0.447 207 K N -0.208 120.188 120.400 -0.006 0.000 2.097 207 K HA -0.246 4.285 4.320 0.351 0.000 0.206 207 K C 1.950 178.548 176.600 -0.004 0.000 1.049 207 K CA 1.907 58.190 56.287 -0.006 0.000 0.933 207 K CB -0.319 32.171 32.500 -0.017 0.000 0.717 207 K HN 0.574 nan 8.250 nan 0.000 0.442 208 D N 0.609 121.006 120.400 -0.005 0.000 2.097 208 D HA -0.143 4.708 4.640 0.351 0.000 0.195 208 D C 1.819 178.119 176.300 0.001 0.000 0.989 208 D CA 1.471 55.469 54.000 -0.003 0.000 0.827 208 D CB 0.026 40.824 40.800 -0.004 0.000 0.966 208 D HN 0.169 nan 8.370 nan 0.000 0.456 209 A N 0.243 123.065 122.820 0.003 0.000 1.873 209 A HA -0.118 4.412 4.320 0.351 0.000 0.218 209 A C 2.256 179.845 177.584 0.008 0.000 1.193 209 A CA 1.339 53.379 52.037 0.006 0.000 0.629 209 A CB -0.925 18.080 19.000 0.008 0.000 0.826 209 A HN 0.406 nan 8.150 nan 0.000 0.447 210 L N 0.002 121.231 121.223 0.010 0.000 2.612 210 L HA 0.056 4.606 4.340 0.351 0.000 0.230 210 L C 0.370 177.245 176.870 0.009 0.000 1.140 210 L CA 0.207 55.055 54.840 0.012 0.000 0.896 210 L CB -0.310 41.759 42.059 0.017 0.000 1.065 210 L HN 0.325 nan 8.230 nan 0.000 0.447 211 S N 1.147 116.851 115.700 0.006 0.000 3.524 211 S HA -0.156 4.524 4.470 0.351 0.000 0.377 211 S C 0.205 174.808 174.600 0.005 0.000 0.949 211 S CA 0.397 58.599 58.200 0.004 0.000 1.264 211 S CB -1.678 61.525 63.200 0.005 0.000 0.918 211 S HN 0.293 nan 8.310 nan 0.000 0.517 212 L N 0.439 121.664 121.223 0.003 0.000 2.379 212 L HA 0.700 5.251 4.340 0.351 0.000 0.269 212 L C 0.914 177.783 176.870 -0.002 0.000 1.084 212 L CA -0.780 54.062 54.840 0.004 0.000 0.802 212 L CB 0.682 42.745 42.059 0.006 0.000 1.175 212 L HN 0.409 nan 8.230 nan 0.000 0.448 213 A N 1.892 124.712 122.820 -0.000 0.000 2.540 213 A HA 0.121 4.651 4.320 0.351 0.000 0.239 213 A C 0.419 177.994 177.584 -0.016 0.000 1.061 213 A CA -0.202 51.832 52.037 -0.005 0.000 0.758 213 A CB -0.006 18.994 19.000 -0.001 0.000 0.991 213 A HN 0.649 nan 8.150 nan 0.000 0.502 214 R N 2.244 122.733 120.500 -0.019 0.000 4.556 214 R HA 0.118 4.668 4.340 0.351 0.000 0.197 214 R C 0.124 176.401 176.300 -0.039 0.000 1.791 214 R CA 0.648 56.731 56.100 -0.029 0.000 1.526 214 R CB -1.334 28.951 30.300 -0.024 0.000 1.410 214 R HN 0.900 nan 8.270 nan 0.000 0.826 215 T N -4.141 110.385 114.554 -0.047 0.000 2.865 215 T HA 0.261 4.821 4.350 0.351 0.000 0.294 215 T C 0.917 175.564 174.700 -0.090 0.000 1.119 215 T CA -0.986 61.078 62.100 -0.061 0.000 1.007 215 T CB 2.056 70.898 68.868 -0.044 0.000 1.225 215 T HN -0.061 nan 8.240 nan 0.000 0.515 216 K N 0.757 121.088 120.400 -0.116 0.000 2.209 216 K HA 0.099 4.630 4.320 0.351 0.000 0.204 216 K C 2.201 178.706 176.600 -0.157 0.000 1.048 216 K CA 1.985 58.168 56.287 -0.173 0.000 0.940 216 K CB -1.122 31.271 32.500 -0.179 0.000 0.729 216 K HN 0.782 nan 8.250 nan 0.000 0.451 217 G N -0.648 108.125 108.800 -0.044 0.000 2.462 217 G HA2 -0.248 3.923 3.960 0.351 0.000 0.220 217 G HA3 -0.248 3.923 3.960 0.351 0.000 0.220 217 G C 1.307 176.244 174.900 0.061 0.000 1.121 217 G CA 1.200 46.333 45.100 0.056 0.000 0.758 217 G HN 0.487 nan 8.290 nan 0.000 0.559 218 S N 0.255 115.944 115.700 -0.019 0.000 2.540 218 S HA 0.115 4.795 4.470 0.351 0.000 0.218 218 S C 2.148 176.707 174.600 -0.069 0.000 0.977 218 S CA 0.797 58.993 58.200 -0.006 0.000 0.918 218 S CB 0.267 63.464 63.200 -0.006 0.000 0.806 218 S HN 0.450 nan 8.310 nan 0.000 0.496 219 S N 1.024 116.594 115.700 -0.217 0.000 2.402 219 S HA -0.109 4.572 4.470 0.351 0.000 0.229 219 S C 1.513 175.952 174.600 -0.268 0.000 1.021 219 S CA 0.575 58.599 58.200 -0.295 0.000 0.974 219 S CB -0.963 61.972 63.200 -0.441 0.000 0.800 219 S HN 0.554 nan 8.310 nan 0.000 0.484 220 Y N 1.614 121.931 120.300 0.028 0.000 2.200 220 Y HA 0.139 4.884 4.550 0.324 0.000 0.290 220 Y C 2.435 178.370 175.900 0.058 0.000 1.137 220 Y CA 0.448 58.574 58.100 0.045 0.000 1.163 220 Y CB -0.757 37.734 38.460 0.052 0.000 0.988 220 Y HN 0.227 nan 8.280 nan 0.000 0.518 221 L N -0.388 120.942 121.223 0.179 0.000 2.017 221 L HA -0.246 4.304 4.340 0.351 0.000 0.208 221 L C 2.511 179.442 176.870 0.101 0.000 1.073 221 L CA 1.633 56.553 54.840 0.135 0.000 0.745 221 L CB -0.621 41.496 42.059 0.095 0.000 0.894 221 L HN 0.293 nan 8.230 nan 0.000 0.432 222 A N -0.296 122.554 122.820 0.050 0.000 1.883 222 A HA -0.267 4.263 4.320 0.351 0.000 0.217 222 A C 1.889 179.495 177.584 0.036 0.000 1.186 222 A CA 2.059 54.113 52.037 0.028 0.000 0.624 222 A CB -0.711 18.281 19.000 -0.013 0.000 0.822 222 A HN 0.534 nan 8.150 nan 0.000 0.444 223 D N 0.059 120.480 120.400 0.034 0.000 2.144 223 D HA -0.124 4.726 4.640 0.351 0.000 0.199 223 D C 1.269 177.615 176.300 0.077 0.000 0.984 223 D CA 1.344 55.366 54.000 0.038 0.000 0.834 223 D CB -0.406 40.415 40.800 0.036 0.000 0.955 223 D HN 0.380 nan 8.370 nan 0.000 0.465 224 D N 0.599 121.087 120.400 0.146 0.000 2.144 224 D HA -0.081 4.770 4.640 0.351 0.000 0.199 224 D C 2.324 178.744 176.300 0.200 0.000 0.984 224 D CA 0.356 54.492 54.000 0.227 0.000 0.834 224 D CB -0.124 40.851 40.800 0.292 0.000 0.955 224 D HN 0.300 nan 8.370 nan 0.000 0.465 225 I N 0.609 121.270 120.570 0.150 0.000 2.252 225 I HA -0.217 4.163 4.170 0.351 0.000 0.245 225 I C 2.403 178.556 176.117 0.060 0.000 1.102 225 I CA 0.727 62.100 61.300 0.121 0.000 1.385 225 I CB -0.130 37.928 38.000 0.098 0.000 1.064 225 I HN -0.044 nan 8.210 nan 0.000 0.414 226 I N 0.690 121.278 120.570 0.030 0.000 2.202 226 I HA -0.279 4.101 4.170 0.351 0.000 0.242 226 I C 2.507 178.592 176.117 -0.053 0.000 1.091 226 I CA 1.558 62.853 61.300 -0.008 0.000 1.368 226 I CB -0.257 37.733 38.000 -0.016 0.000 1.058 226 I HN 0.123 nan 8.210 nan 0.000 0.410 227 I N 0.286 120.803 120.570 -0.089 0.000 2.163 227 I HA -0.312 4.068 4.170 0.351 0.000 0.243 227 I C 1.502 177.395 176.117 -0.373 0.000 1.085 227 I CA 1.706 62.864 61.300 -0.236 0.000 1.347 227 I CB -0.500 37.309 38.000 -0.319 0.000 1.044 227 I HN 0.314 nan 8.210 nan 0.000 0.408 228 H N 0.217 119.136 119.070 -0.253 0.000 2.568 228 H HA 0.106 4.868 4.556 0.343 0.000 0.302 228 H C 1.582 176.827 175.328 -0.139 0.000 1.065 228 H CA -0.207 55.655 56.048 -0.310 0.000 1.140 228 H CB -0.155 29.125 29.762 -0.802 0.000 1.474 228 H HN 0.283 nan 8.280 nan 0.000 0.545 229 R N 0.701 121.195 120.500 -0.011 0.000 2.200 229 R HA -0.105 4.445 4.340 0.351 0.000 0.234 229 R C 0.799 177.112 176.300 0.021 0.000 1.127 229 R CA 1.313 57.423 56.100 0.016 0.000 0.989 229 R CB -0.159 30.140 30.300 -0.002 0.000 0.869 229 R HN 0.203 nan 8.270 nan 0.000 0.459 230 K N 0.323 120.728 120.400 0.007 0.000 2.374 230 K HA 0.054 4.584 4.320 0.351 0.000 0.196 230 K C -0.144 176.479 176.600 0.037 0.000 1.023 230 K CA 0.061 56.356 56.287 0.014 0.000 1.103 230 K CB 0.452 32.949 32.500 -0.005 0.000 0.848 230 K HN 0.099 nan 8.250 nan 0.000 0.528 231 D N 1.061 121.501 120.400 0.067 0.000 2.473 231 D HA 0.100 4.951 4.640 0.351 0.000 0.226 231 D C 0.189 176.566 176.300 0.129 0.000 1.089 231 D CA -0.111 53.951 54.000 0.103 0.000 0.883 231 D CB 0.560 41.451 40.800 0.151 0.000 1.029 231 D HN -0.016 nan 8.370 nan 0.000 0.517 232 N N 3.230 121.983 118.700 0.089 0.000 2.069 232 N HA -0.176 4.774 4.740 0.351 0.000 0.191 232 N C 1.178 176.740 175.510 0.086 0.000 1.031 232 N CA 1.010 54.107 53.050 0.079 0.000 0.852 232 N CB -0.136 38.381 38.487 0.050 0.000 1.018 232 N HN 0.580 nan 8.380 nan 0.000 0.423 233 N N 0.200 118.949 118.700 0.081 0.000 2.060 233 N HA -0.237 4.713 4.740 0.351 0.000 0.195 233 N C 1.822 177.372 175.510 0.066 0.000 1.028 233 N CA 1.274 54.361 53.050 0.062 0.000 0.861 233 N CB -0.306 38.218 38.487 0.062 0.000 1.029 233 N HN 0.339 nan 8.380 nan 0.000 0.428 234 Y N 1.663 121.958 120.300 -0.009 0.000 2.163 234 Y HA -0.077 4.501 4.550 0.047 0.000 0.288 234 Y C 2.080 177.949 175.900 -0.052 0.000 1.136 234 Y CA 1.107 59.173 58.100 -0.057 0.000 1.147 234 Y CB -0.150 38.253 38.460 -0.093 0.000 0.987 234 Y HN -0.002 nan 8.280 nan 0.000 0.509 235 L N 0.206 121.602 121.223 0.288 0.000 2.079 235 L HA -0.240 4.310 4.340 0.351 0.000 0.210 235 L C 2.438 179.339 176.870 0.053 0.000 1.081 235 L CA 1.599 56.554 54.840 0.192 0.000 0.752 235 L CB -0.571 41.577 42.059 0.149 0.000 0.896 235 L HN 0.130 nan 8.230 nan 0.000 0.433 236 K N -0.085 120.331 120.400 0.026 0.000 2.103 236 K HA -0.181 4.350 4.320 0.351 0.000 0.207 236 K C 2.187 178.756 176.600 -0.051 0.000 1.048 236 K CA 1.389 57.671 56.287 -0.007 0.000 0.930 236 K CB 0.010 32.508 32.500 -0.003 0.000 0.716 236 K HN 0.238 nan 8.250 nan 0.000 0.444 237 Q N -0.777 118.955 119.800 -0.112 0.000 2.302 237 Q HA 0.001 4.551 4.340 0.351 0.000 0.202 237 Q C 2.053 177.933 176.000 -0.201 0.000 0.936 237 Q CA 0.816 56.520 55.803 -0.164 0.000 0.886 237 Q CB 0.023 28.627 28.738 -0.224 0.000 0.986 237 Q HN 0.133 nan 8.270 nan 0.000 0.487 238 R N 0.585 120.939 120.500 -0.244 0.000 2.052 238 R HA 0.055 4.605 4.340 0.351 0.000 0.224 238 R C 0.336 176.608 176.300 -0.047 0.000 1.149 238 R CA 0.303 56.293 56.100 -0.183 0.000 0.962 238 R CB -0.329 29.890 30.300 -0.136 0.000 0.856 238 R HN 0.032 nan 8.270 nan 0.000 0.433 239 I N 2.674 123.242 120.570 -0.003 0.000 2.845 239 I HA -0.143 4.238 4.170 0.351 0.000 0.296 239 I C 0.654 176.770 176.117 -0.002 0.000 1.216 239 I CA 0.474 61.783 61.300 0.016 0.000 1.438 239 I CB 0.402 38.419 38.000 0.027 0.000 1.342 239 I HN 0.404 nan 8.210 nan 0.000 0.577 240 N N 4.259 122.961 118.700 0.005 0.000 2.717 240 N HA -0.147 4.804 4.740 0.351 0.000 0.197 240 N C -0.160 175.348 175.510 -0.002 0.000 1.215 240 N CA 0.675 53.726 53.050 0.001 0.000 0.949 240 N CB -0.597 37.894 38.487 0.007 0.000 0.999 240 N HN 0.637 nan 8.380 nan 0.000 0.448 241 D N -0.969 119.430 120.400 -0.002 0.000 3.831 241 D HA -0.247 4.603 4.640 0.351 0.000 0.251 241 D C 0.191 176.492 176.300 0.003 0.000 1.777 241 D CA 0.898 54.896 54.000 -0.003 0.000 1.166 241 D CB -1.089 39.707 40.800 -0.006 0.000 0.803 241 D HN 0.347 nan 8.370 nan 0.000 0.997 242 E N 0.692 120.893 120.200 0.002 0.000 3.799 242 E HA -0.346 4.214 4.350 0.351 0.000 0.320 242 E C -0.564 176.040 176.600 0.006 0.000 0.760 242 E CA 1.598 58.001 56.400 0.004 0.000 1.153 242 E CB -1.460 28.243 29.700 0.005 0.000 1.589 242 E HN 0.593 nan 8.360 nan 0.000 0.448 243 N N -0.071 118.633 118.700 0.007 0.000 2.725 243 N HA -0.235 4.716 4.740 0.351 0.000 0.251 243 N C -0.020 175.497 175.510 0.012 0.000 1.031 243 N CA 0.799 53.855 53.050 0.010 0.000 0.720 243 N CB -0.509 37.983 38.487 0.008 0.000 0.930 243 N HN 0.369 nan 8.380 nan 0.000 0.543 244 K N 0.197 120.605 120.400 0.013 0.000 2.525 244 K HA 0.071 4.601 4.320 0.351 0.000 0.192 244 K C 1.617 178.228 176.600 0.018 0.000 1.029 244 K CA 0.235 56.530 56.287 0.014 0.000 1.029 244 K CB 0.150 32.658 32.500 0.014 0.000 0.814 244 K HN 0.457 nan 8.250 nan 0.000 0.503 245 I N 0.834 121.417 120.570 0.021 0.000 2.381 245 I HA -0.361 4.019 4.170 0.351 0.000 0.255 245 I C 1.853 177.984 176.117 0.023 0.000 1.140 245 I CA 1.142 62.458 61.300 0.027 0.000 1.404 245 I CB -0.311 37.707 38.000 0.030 0.000 1.075 245 I HN 0.122 nan 8.210 nan 0.000 0.433 246 S N 0.752 116.462 115.700 0.017 0.000 2.345 246 S HA -0.104 4.576 4.470 0.351 0.000 0.219 246 S C 2.057 176.665 174.600 0.013 0.000 1.031 246 S CA 1.215 59.423 58.200 0.014 0.000 0.984 246 S CB -0.260 62.947 63.200 0.011 0.000 0.874 246 S HN 0.511 nan 8.310 nan 0.000 0.451 247 I N 2.603 123.180 120.570 0.012 0.000 2.252 247 I HA -0.156 4.224 4.170 0.351 0.000 0.245 247 I C 2.251 178.375 176.117 0.012 0.000 1.102 247 I CA 1.449 62.755 61.300 0.010 0.000 1.385 247 I CB -0.233 37.773 38.000 0.009 0.000 1.064 247 I HN 0.262 nan 8.210 nan 0.000 0.414 248 V N -1.161 118.762 119.914 0.016 0.000 2.307 248 V HA -0.211 4.120 4.120 0.351 0.000 0.245 248 V C 2.375 178.479 176.094 0.017 0.000 1.045 248 V CA 2.351 64.661 62.300 0.017 0.000 1.024 248 V CB -1.936 29.903 31.823 0.026 0.000 0.651 248 V HN 0.443 nan 8.190 nan 0.000 0.449 249 T N 0.053 114.618 114.554 0.019 0.000 2.803 249 T HA -0.198 4.362 4.350 0.351 0.000 0.269 249 T C 1.807 176.513 174.700 0.010 0.000 1.052 249 T CA 2.059 64.169 62.100 0.017 0.000 1.136 249 T CB -0.312 68.567 68.868 0.019 0.000 0.864 249 T HN 0.772 nan 8.240 nan 0.000 0.467 250 E N 0.506 120.711 120.200 0.009 0.000 2.072 250 E HA -0.032 4.528 4.350 0.351 0.000 0.190 250 E C 2.394 178.996 176.600 0.004 0.000 0.982 250 E CA 0.815 57.218 56.400 0.006 0.000 0.803 250 E CB -0.144 29.560 29.700 0.006 0.000 0.755 250 E HN 0.476 nan 8.360 nan 0.000 0.453 251 A N 0.876 123.699 122.820 0.004 0.000 1.873 251 A HA -0.176 4.354 4.320 0.351 0.000 0.215 251 A C 2.201 179.785 177.584 -0.000 0.000 1.186 251 A CA 1.486 53.524 52.037 0.002 0.000 0.616 251 A CB -0.493 18.509 19.000 0.003 0.000 0.823 251 A HN 0.255 nan 8.150 nan 0.000 0.442 252 M N -0.162 119.439 119.600 0.001 0.000 2.065 252 M HA -0.196 4.494 4.480 0.351 0.000 0.259 252 M C 1.858 178.155 176.300 -0.005 0.000 1.069 252 M CA 1.628 56.927 55.300 -0.002 0.000 1.110 252 M CB -0.729 31.872 32.600 0.002 0.000 1.328 252 M HN 0.421 nan 8.290 nan 0.000 0.405 253 N N 0.166 118.864 118.700 -0.003 0.000 2.149 253 N HA -0.189 4.762 4.740 0.351 0.000 0.188 253 N C 1.621 177.127 175.510 -0.007 0.000 1.019 253 N CA 1.392 54.439 53.050 -0.005 0.000 0.857 253 N CB -0.353 38.133 38.487 -0.002 0.000 0.997 253 N HN 0.340 nan 8.380 nan 0.000 0.426 254 E N 0.968 121.164 120.200 -0.005 0.000 2.046 254 E HA 0.066 4.627 4.350 0.351 0.000 0.190 254 E C 1.861 178.455 176.600 -0.010 0.000 0.982 254 E CA 1.103 57.499 56.400 -0.007 0.000 0.800 254 E CB -0.334 29.363 29.700 -0.004 0.000 0.756 254 E HN 0.292 nan 8.360 nan 0.000 0.449 255 A N 0.514 123.328 122.820 -0.010 0.000 1.902 255 A HA -0.155 4.375 4.320 0.351 0.000 0.217 255 A C 2.288 179.862 177.584 -0.017 0.000 1.181 255 A CA 1.457 53.486 52.037 -0.013 0.000 0.623 255 A CB -0.797 18.195 19.000 -0.014 0.000 0.818 255 A HN 0.321 nan 8.150 nan 0.000 0.443 256 L N -1.293 119.920 121.223 -0.017 0.000 2.046 256 L HA -0.175 4.376 4.340 0.351 0.000 0.208 256 L C 2.795 179.652 176.870 -0.023 0.000 1.077 256 L CA 1.783 56.611 54.840 -0.020 0.000 0.747 256 L CB -0.471 41.578 42.059 -0.018 0.000 0.896 256 L HN 0.429 nan 8.230 nan 0.000 0.432 257 R N 0.623 121.111 120.500 -0.020 0.000 2.152 257 R HA -0.209 4.341 4.340 0.351 0.000 0.232 257 R C 2.318 178.601 176.300 -0.028 0.000 1.117 257 R CA 1.442 57.527 56.100 -0.024 0.000 0.981 257 R CB -0.014 30.276 30.300 -0.017 0.000 0.870 257 R HN 0.236 nan 8.270 nan 0.000 0.451 258 K N 0.331 120.717 120.400 -0.023 0.000 2.103 258 K HA -0.072 4.459 4.320 0.351 0.000 0.204 258 K C 1.978 178.561 176.600 -0.028 0.000 1.052 258 K CA 0.924 57.197 56.287 -0.022 0.000 0.945 258 K CB 0.010 32.501 32.500 -0.016 0.000 0.722 258 K HN 0.175 nan 8.250 nan 0.000 0.443 259 L N 1.003 122.209 121.223 -0.029 0.000 2.046 259 L HA -0.180 4.370 4.340 0.351 0.000 0.208 259 L C 2.270 179.113 176.870 -0.044 0.000 1.077 259 L CA 1.483 56.304 54.840 -0.032 0.000 0.747 259 L CB -0.387 41.654 42.059 -0.030 0.000 0.896 259 L HN 0.303 nan 8.230 nan 0.000 0.432 260 E N -0.530 119.640 120.200 -0.049 0.000 2.077 260 E HA -0.235 4.326 4.350 0.351 0.000 0.193 260 E C 2.267 178.811 176.600 -0.093 0.000 0.989 260 E CA 0.866 57.223 56.400 -0.071 0.000 0.800 260 E CB -0.056 29.601 29.700 -0.072 0.000 0.746 260 E HN 0.449 nan 8.360 nan 0.000 0.452 261 Q N 0.560 120.315 119.800 -0.075 0.000 2.084 261 Q HA -0.154 4.396 4.340 0.351 0.000 0.202 261 Q C 2.182 178.143 176.000 -0.066 0.000 0.978 261 Q CA 1.155 56.913 55.803 -0.075 0.000 0.844 261 Q CB -0.335 28.374 28.738 -0.048 0.000 0.898 261 Q HN 0.051 nan 8.270 nan 0.000 0.426 262 R N 0.709 121.177 120.500 -0.052 0.000 2.080 262 R HA -0.096 4.454 4.340 0.351 0.000 0.236 262 R C 2.156 178.413 176.300 -0.071 0.000 1.137 262 R CA 1.549 57.620 56.100 -0.047 0.000 0.943 262 R CB -0.883 29.398 30.300 -0.031 0.000 0.846 262 R HN 0.111 nan 8.270 nan 0.000 0.431 263 V N 1.028 120.896 119.914 -0.077 0.000 2.295 263 V HA -0.240 4.090 4.120 0.351 0.000 0.246 263 V C 2.429 178.462 176.094 -0.102 0.000 1.049 263 V CA 2.035 64.278 62.300 -0.095 0.000 1.024 263 V CB -0.554 31.219 31.823 -0.083 0.000 0.648 263 V HN 0.287 nan 8.190 nan 0.000 0.447 264 L N 0.457 121.617 121.223 -0.106 0.000 2.046 264 L HA -0.178 4.373 4.340 0.351 0.000 0.208 264 L C 2.596 179.431 176.870 -0.058 0.000 1.077 264 L CA 1.864 56.642 54.840 -0.105 0.000 0.747 264 L CB -0.836 41.099 42.059 -0.207 0.000 0.896 264 L HN 0.468 nan 8.230 nan 0.000 0.432 265 N N -0.033 118.630 118.700 -0.062 0.000 2.084 265 N HA -0.168 4.782 4.740 0.351 0.000 0.190 265 N C 1.659 177.135 175.510 -0.056 0.000 1.030 265 N CA 2.137 55.163 53.050 -0.041 0.000 0.849 265 N CB 0.026 38.491 38.487 -0.038 0.000 1.012 265 N HN 0.243 nan 8.380 nan 0.000 0.423 266 T N 1.926 116.409 114.554 -0.119 0.000 2.821 266 T HA -0.005 4.556 4.350 0.351 0.000 0.267 266 T C 2.096 176.779 174.700 -0.029 0.000 1.046 266 T CA 0.471 62.438 62.100 -0.223 0.000 1.139 266 T CB -0.190 68.459 68.868 -0.365 0.000 0.871 266 T HN 0.168 nan 8.240 nan 0.000 0.454 267 L N 1.266 122.475 121.223 -0.024 0.000 2.129 267 L HA -0.172 4.378 4.340 0.351 0.000 0.212 267 L C 2.202 179.198 176.870 0.209 0.000 1.087 267 L CA 1.357 56.225 54.840 0.046 0.000 0.757 267 L CB -0.677 41.379 42.059 -0.005 0.000 0.896 267 L HN 0.408 nan 8.230 nan 0.000 0.434 268 N N -0.703 118.076 118.700 0.131 0.000 2.519 268 N HA -0.162 4.789 4.740 0.351 0.000 0.186 268 N C 1.163 176.757 175.510 0.140 0.000 1.062 268 N CA 0.333 53.462 53.050 0.132 0.000 0.910 268 N CB 0.121 38.653 38.487 0.075 0.000 0.958 268 N HN 0.347 nan 8.380 nan 0.000 0.445 269 E N -0.040 120.259 120.200 0.165 0.000 2.442 269 E HA 0.054 4.615 4.350 0.351 0.000 0.195 269 E C -0.275 176.305 176.600 -0.033 0.000 1.030 269 E CA 0.409 56.839 56.400 0.050 0.000 0.869 269 E CB 0.219 29.904 29.700 -0.026 0.000 0.857 269 E HN 0.230 nan 8.360 nan 0.000 0.505 270 F N 0.673 120.687 119.950 0.105 0.000 2.483 270 F HA 0.381 5.119 4.527 0.352 0.000 0.329 270 F C 0.666 176.632 175.800 0.276 0.000 1.064 270 F CA -0.821 57.290 58.000 0.185 0.000 0.986 270 F CB 1.612 40.704 39.000 0.154 0.000 1.218 270 F HN -0.295 nan 8.300 nan 0.000 0.484 271 S N -0.916 115.041 115.700 0.427 0.000 2.567 271 S HA 0.593 5.273 4.470 0.351 0.000 0.270 271 S C -0.077 174.574 174.600 0.086 0.000 1.152 271 S CA -0.469 57.834 58.200 0.173 0.000 0.835 271 S CB 1.311 64.558 63.200 0.078 0.000 1.115 271 S HN 1.697 nan 8.310 nan 0.000 0.459 272 G N 0.348 109.066 108.800 -0.138 0.000 2.179 272 G HA2 -0.237 3.933 3.960 0.351 0.000 0.260 272 G HA3 -0.237 3.933 3.960 0.351 0.000 0.260 272 G C -0.101 174.778 174.900 -0.035 0.000 0.977 272 G CA 0.537 45.589 45.100 -0.080 0.000 0.641 272 G HN 1.818 nan 8.290 nan 0.000 0.533 273 Y N 0.238 120.602 120.300 0.106 0.000 2.411 273 Y HA 0.533 5.294 4.550 0.352 0.000 0.333 273 Y C 1.467 177.431 175.900 0.106 0.000 1.186 273 Y CA -0.100 58.069 58.100 0.114 0.000 1.381 273 Y CB 0.628 39.154 38.460 0.109 0.000 1.273 273 Y HN 0.230 nan 8.280 nan 0.000 0.546 274 T N -1.946 112.778 114.554 0.283 0.000 3.022 274 T HA 0.258 4.818 4.350 0.351 0.000 0.250 274 T C -0.292 174.453 174.700 0.076 0.000 1.060 274 T CA 0.271 62.470 62.100 0.166 0.000 1.013 274 T CB -0.407 68.582 68.868 0.203 0.000 0.982 274 T HN 0.752 nan 8.240 nan 0.000 0.508 275 H N -0.428 118.783 119.070 0.235 0.000 2.895 275 H HA 0.767 5.533 4.556 0.350 0.000 0.373 275 H C -1.309 174.125 175.328 0.177 0.000 1.174 275 H CA -0.820 55.374 56.048 0.243 0.000 1.144 275 H CB 2.166 32.081 29.762 0.256 0.000 1.793 275 H HN 0.037 nan 8.280 nan 0.000 0.551 276 V N 2.522 122.572 119.914 0.226 0.000 2.709 276 V HA 0.458 4.788 4.120 0.351 0.000 0.308 276 V C -0.550 175.405 176.094 -0.233 0.000 1.062 276 V CA -0.717 61.533 62.300 -0.083 0.000 0.901 276 V CB 2.048 33.770 31.823 -0.169 0.000 1.003 276 V HN 0.752 nan 8.190 nan 0.000 0.425 277 M N 4.473 123.916 119.600 -0.262 0.000 2.386 277 M HA 0.752 5.442 4.480 0.351 0.000 0.293 277 M C -2.141 174.009 176.300 -0.251 0.000 1.120 277 M CA -0.484 54.679 55.300 -0.228 0.000 0.909 277 M CB 2.143 34.673 32.600 -0.117 0.000 1.661 277 M HN 0.458 nan 8.290 nan 0.000 0.452 278 V N 6.218 126.000 119.914 -0.221 0.000 2.495 278 V HA 0.640 4.970 4.120 0.351 0.000 0.298 278 V C -0.132 175.926 176.094 -0.060 0.000 1.031 278 V CA -0.539 61.686 62.300 -0.124 0.000 0.871 278 V CB 1.411 33.199 31.823 -0.058 0.000 0.988 278 V HN 0.891 nan 8.190 nan 0.000 0.432 279 I N 1.117 121.656 120.570 -0.052 0.000 3.466 279 I HA 1.085 5.465 4.170 0.351 0.000 0.311 279 I C 0.249 176.348 176.117 -0.030 0.000 1.155 279 I CA -0.784 60.498 61.300 -0.030 0.000 0.959 279 I CB 2.146 40.128 38.000 -0.030 0.000 1.332 279 I HN 1.005 nan 8.210 nan 0.000 0.483 280 G N 0.022 108.805 108.800 -0.028 0.000 2.730 280 G HA2 -0.014 4.157 3.960 0.351 0.000 0.686 280 G HA3 -0.014 4.157 3.960 0.351 0.000 0.686 280 G C 0.433 175.306 174.900 -0.046 0.000 1.343 280 G CA -0.250 44.826 45.100 -0.040 0.000 0.826 280 G HN 1.500 nan 8.290 nan 0.000 0.582 281 G N -0.392 108.369 108.800 -0.064 0.000 2.462 281 G HA2 0.260 4.430 3.960 0.351 0.000 0.220 281 G HA3 0.260 4.430 3.960 0.351 0.000 0.220 281 G C 1.663 176.534 174.900 -0.049 0.000 1.121 281 G CA 1.673 46.733 45.100 -0.066 0.000 0.758 281 G HN 1.906 nan 8.290 nan 0.000 0.559 282 G N 0.128 108.902 108.800 -0.044 0.000 3.042 282 G HA2 0.334 4.504 3.960 0.351 0.000 0.212 282 G HA3 0.334 4.504 3.960 0.351 0.000 0.212 282 G C 1.712 176.597 174.900 -0.025 0.000 1.166 282 G CA 1.068 46.146 45.100 -0.036 0.000 0.767 282 G HN 0.514 nan 8.290 nan 0.000 0.546 283 A N 2.223 125.031 122.820 -0.020 0.000 1.915 283 A HA -0.222 4.308 4.320 0.351 0.000 0.220 283 A C 2.169 179.759 177.584 0.011 0.000 1.198 283 A CA 2.208 54.243 52.037 -0.003 0.000 0.647 283 A CB -0.513 18.489 19.000 0.003 0.000 0.825 283 A HN 0.606 nan 8.150 nan 0.000 0.456 284 E N 0.084 120.284 120.200 0.001 0.000 2.204 284 E HA -0.126 4.434 4.350 0.351 0.000 0.195 284 E C 1.650 178.246 176.600 -0.008 0.000 0.990 284 E CA 1.307 57.706 56.400 -0.001 0.000 0.821 284 E CB -0.503 29.185 29.700 -0.021 0.000 0.750 284 E HN 0.629 nan 8.360 nan 0.000 0.477 285 L N 0.878 122.092 121.223 -0.015 0.000 2.395 285 L HA 0.076 4.627 4.340 0.351 0.000 0.218 285 L C 2.294 179.157 176.870 -0.013 0.000 1.130 285 L CA 0.769 55.598 54.840 -0.018 0.000 0.826 285 L CB -0.398 41.646 42.059 -0.025 0.000 0.941 285 L HN 0.406 nan 8.230 nan 0.000 0.451 286 I N -5.503 115.066 120.570 -0.002 0.000 4.442 286 I HA 0.038 4.418 4.170 0.351 0.000 0.331 286 I C 2.354 178.494 176.117 0.037 0.000 1.364 286 I CA -0.238 61.064 61.300 0.003 0.000 1.207 286 I CB -0.358 37.635 38.000 -0.012 0.000 1.298 286 I HN 0.124 nan 8.210 nan 0.000 0.463 287 C N 0.646 119.985 119.300 0.064 0.000 2.413 287 C HA -0.130 4.540 4.460 0.351 0.000 0.276 287 C C 2.261 177.292 174.990 0.069 0.000 1.236 287 C CA 1.461 60.566 59.018 0.145 0.000 1.735 287 C CB -1.142 26.698 27.740 0.166 0.000 2.031 287 C HN 0.527 nan 8.230 nan 0.000 0.474 288 D N 2.025 122.427 120.400 0.003 0.000 2.092 288 D HA -0.102 4.749 4.640 0.351 0.000 0.193 288 D C 2.595 178.886 176.300 -0.014 0.000 0.994 288 D CA 2.258 56.232 54.000 -0.043 0.000 0.828 288 D CB -0.746 40.035 40.800 -0.032 0.000 0.963 288 D HN 0.659 nan 8.370 nan 0.000 0.450 289 A N 0.936 123.764 122.820 0.014 0.000 1.892 289 A HA -0.181 4.350 4.320 0.351 0.000 0.218 289 A C 2.635 180.267 177.584 0.080 0.000 1.188 289 A CA 1.708 53.767 52.037 0.037 0.000 0.631 289 A CB -0.915 18.065 19.000 -0.035 0.000 0.822 289 A HN 0.162 nan 8.150 nan 0.000 0.447 290 V N 0.083 120.041 119.914 0.072 0.000 2.343 290 V HA -0.271 4.059 4.120 0.351 0.000 0.247 290 V C 2.557 178.754 176.094 0.172 0.000 1.051 290 V CA 2.446 64.827 62.300 0.135 0.000 1.036 290 V CB -0.629 31.303 31.823 0.182 0.000 0.654 290 V HN 0.699 nan 8.190 nan 0.000 0.451 291 K N 0.256 120.657 120.400 0.001 0.000 2.097 291 K HA -0.207 4.324 4.320 0.351 0.000 0.205 291 K C 2.297 178.826 176.600 -0.119 0.000 1.050 291 K CA 1.522 57.627 56.287 -0.303 0.000 0.938 291 K CB -0.133 31.822 32.500 -0.909 0.000 0.718 291 K HN 0.383 nan 8.250 nan 0.000 0.442 292 K N -0.164 120.215 120.400 -0.035 0.000 2.057 292 K HA -0.169 4.361 4.320 0.351 0.000 0.207 292 K C 0.883 177.469 176.600 -0.024 0.000 1.049 292 K CA 1.640 57.919 56.287 -0.013 0.000 0.931 292 K CB -0.048 32.493 32.500 0.068 0.000 0.714 292 K HN 0.278 nan 8.250 nan 0.000 0.440 293 H N 0.060 119.131 119.070 0.002 0.000 2.538 293 H HA 0.102 4.868 4.556 0.351 0.000 0.286 293 H C -0.467 174.905 175.328 0.074 0.000 1.035 293 H CA 0.460 56.526 56.048 0.031 0.000 1.169 293 H CB 0.313 30.093 29.762 0.030 0.000 1.417 293 H HN 0.206 nan 8.280 nan 0.000 0.567 294 T N -2.267 112.383 114.554 0.160 0.000 2.908 294 T HA 0.345 4.905 4.350 0.351 0.000 0.290 294 T C 0.244 175.013 174.700 0.115 0.000 1.034 294 T CA -1.177 61.048 62.100 0.208 0.000 1.010 294 T CB 2.016 71.074 68.868 0.316 0.000 1.068 294 T HN 0.179 nan 8.240 nan 0.000 0.481 295 Q N 1.622 121.481 119.800 0.099 0.000 2.936 295 Q HA 0.363 4.913 4.340 0.351 0.000 0.383 295 Q C -0.580 175.441 176.000 0.035 0.000 1.167 295 Q CA -0.444 55.376 55.803 0.028 0.000 1.038 295 Q CB -0.080 28.650 28.738 -0.013 0.000 1.409 295 Q HN 0.487 nan 8.270 nan 0.000 0.448 296 I N 1.867 122.482 120.570 0.076 0.000 2.436 296 I HA 0.300 4.680 4.170 0.351 0.000 0.289 296 I C 0.459 176.594 176.117 0.029 0.000 1.010 296 I CA -1.008 60.337 61.300 0.075 0.000 1.098 296 I CB 1.439 39.557 38.000 0.196 0.000 1.266 296 I HN 0.419 nan 8.210 nan 0.000 0.434 297 R N 3.825 124.315 120.500 -0.017 0.000 2.734 297 R HA 0.150 4.700 4.340 0.351 0.000 0.266 297 R C 0.192 176.467 176.300 -0.041 0.000 1.044 297 R CA -0.470 55.606 56.100 -0.040 0.000 1.128 297 R CB 0.754 31.024 30.300 -0.050 0.000 1.010 297 R HN 0.454 nan 8.270 nan 0.000 0.461 298 D N 2.197 122.559 120.400 -0.064 0.000 2.149 298 D HA -0.211 4.639 4.640 0.351 0.000 0.194 298 D C 1.315 177.553 176.300 -0.103 0.000 1.001 298 D CA 1.865 55.819 54.000 -0.076 0.000 0.849 298 D CB -0.117 40.633 40.800 -0.083 0.000 0.939 298 D HN 0.644 nan 8.370 nan 0.000 0.449 299 E N 0.242 120.381 120.200 -0.102 0.000 2.209 299 E HA -0.115 4.445 4.350 0.351 0.000 0.196 299 E C 1.588 178.050 176.600 -0.231 0.000 0.993 299 E CA 0.803 57.126 56.400 -0.128 0.000 0.819 299 E CB -0.098 29.568 29.700 -0.056 0.000 0.745 299 E HN 0.277 nan 8.360 nan 0.000 0.477 300 R N -0.782 119.604 120.500 -0.189 0.000 2.427 300 R HA 0.206 4.756 4.340 0.351 0.000 0.262 300 R C -0.492 175.694 176.300 -0.190 0.000 0.943 300 R CA -0.298 55.702 56.100 -0.166 0.000 1.081 300 R CB 0.241 30.414 30.300 -0.212 0.000 1.166 300 R HN 0.042 nan 8.270 nan 0.000 0.534 301 F N 0.958 120.616 119.950 -0.486 0.000 2.411 301 F HA 0.401 5.137 4.527 0.348 0.000 0.352 301 F C -0.849 174.647 175.800 -0.506 0.000 1.123 301 F CA -1.065 56.764 58.000 -0.284 0.000 1.044 301 F CB 0.654 39.563 39.000 -0.153 0.000 1.135 301 F HN -0.222 nan 8.300 nan 0.000 0.461 302 F N 5.234 125.005 119.950 -0.298 0.000 2.469 302 F HA 0.607 5.344 4.527 0.349 0.000 0.332 302 F C -0.324 175.372 175.800 -0.175 0.000 1.103 302 F CA -0.942 56.975 58.000 -0.138 0.000 0.979 302 F CB 1.898 40.833 39.000 -0.109 0.000 1.137 302 F HN 0.320 nan 8.300 nan 0.000 0.463 303 K N 1.534 122.019 120.400 0.142 0.000 2.579 303 K HA 0.299 4.830 4.320 0.351 0.000 0.257 303 K C -1.013 175.648 176.600 0.103 0.000 0.950 303 K CA -0.434 55.916 56.287 0.106 0.000 0.862 303 K CB 1.604 34.203 32.500 0.164 0.000 1.317 303 K HN 0.840 nan 8.250 nan 0.000 0.436 304 T N 0.178 114.778 114.554 0.077 0.000 2.880 304 T HA 0.369 4.929 4.350 0.351 0.000 0.279 304 T C 0.388 175.119 174.700 0.052 0.000 0.990 304 T CA -0.437 61.702 62.100 0.065 0.000 0.938 304 T CB 0.853 69.756 68.868 0.059 0.000 1.206 304 T HN 0.576 nan 8.240 nan 0.000 0.573 305 N N 0.143 118.868 118.700 0.042 0.000 2.338 305 N HA 0.289 5.239 4.740 0.351 0.000 0.251 305 N C -0.059 175.475 175.510 0.041 0.000 1.199 305 N CA -0.249 52.820 53.050 0.032 0.000 0.879 305 N CB 0.116 38.615 38.487 0.020 0.000 1.159 305 N HN 0.690 nan 8.380 nan 0.000 0.514 306 N N -0.514 118.223 118.700 0.061 0.000 2.547 306 N HA 0.116 5.066 4.740 0.351 0.000 0.285 306 N C 0.118 175.701 175.510 0.121 0.000 1.600 306 N CA 0.057 53.173 53.050 0.110 0.000 0.872 306 N CB 0.338 38.885 38.487 0.100 0.000 1.412 306 N HN -0.069 nan 8.380 nan 0.000 0.489 307 S N 0.958 116.695 115.700 0.062 0.000 2.389 307 S HA -0.301 4.379 4.470 0.351 0.000 0.231 307 S C 1.893 176.496 174.600 0.006 0.000 1.052 307 S CA 1.786 60.006 58.200 0.033 0.000 1.053 307 S CB -0.209 62.997 63.200 0.010 0.000 0.886 307 S HN 0.678 nan 8.310 nan 0.000 0.456 308 Q N -0.493 119.282 119.800 -0.042 0.000 2.291 308 Q HA -0.115 4.435 4.340 0.351 0.000 0.206 308 Q C 1.096 176.971 176.000 -0.209 0.000 0.976 308 Q CA 1.517 57.222 55.803 -0.163 0.000 0.875 308 Q CB -0.473 28.097 28.738 -0.280 0.000 0.927 308 Q HN 0.688 nan 8.270 nan 0.000 0.450 309 Y N 0.683 120.979 120.300 -0.007 0.000 2.458 309 Y HA 0.081 4.838 4.550 0.345 0.000 0.256 309 Y C 1.101 176.997 175.900 -0.006 0.000 1.159 309 Y CA -0.264 57.832 58.100 -0.007 0.000 1.261 309 Y CB 0.571 39.020 38.460 -0.019 0.000 1.119 309 Y HN 0.106 nan 8.280 nan 0.000 0.524 310 D N 0.484 120.956 120.400 0.121 0.000 2.133 310 D HA -0.207 4.643 4.640 0.351 0.000 0.195 310 D C 2.085 178.418 176.300 0.056 0.000 0.997 310 D CA 1.254 55.296 54.000 0.071 0.000 0.840 310 D CB -0.280 40.541 40.800 0.035 0.000 0.947 310 D HN 0.260 nan 8.370 nan 0.000 0.452 311 L N 0.253 121.505 121.223 0.048 0.000 1.988 311 L HA -0.080 4.470 4.340 0.351 0.000 0.207 311 L C 2.258 179.167 176.870 0.066 0.000 1.071 311 L CA 1.396 56.261 54.840 0.041 0.000 0.744 311 L CB -0.848 41.229 42.059 0.030 0.000 0.893 311 L HN -0.016 nan 8.230 nan 0.000 0.433 312 V N 0.559 120.535 119.914 0.104 0.000 2.490 312 V HA -0.303 4.028 4.120 0.351 0.000 0.250 312 V C 2.434 178.590 176.094 0.103 0.000 1.061 312 V CA 2.259 64.645 62.300 0.144 0.000 1.064 312 V CB -0.786 31.161 31.823 0.207 0.000 0.670 312 V HN 0.793 nan 8.190 nan 0.000 0.461 313 N N -0.205 118.547 118.700 0.086 0.000 2.142 313 N HA -0.112 4.838 4.740 0.351 0.000 0.186 313 N C 1.888 177.424 175.510 0.043 0.000 1.023 313 N CA 1.425 54.508 53.050 0.055 0.000 0.852 313 N CB -0.296 38.216 38.487 0.041 0.000 0.998 313 N HN 0.538 nan 8.380 nan 0.000 0.424 314 G N 1.199 110.014 108.800 0.026 0.000 2.422 314 G HA2 -0.202 3.968 3.960 0.351 0.000 0.218 314 G HA3 -0.202 3.968 3.960 0.351 0.000 0.218 314 G C 1.605 176.470 174.900 -0.058 0.000 1.146 314 G CA 0.523 45.624 45.100 0.003 0.000 0.769 314 G HN 0.280 nan 8.290 nan 0.000 0.547 315 M N -0.878 118.691 119.600 -0.053 0.000 2.117 315 M HA 0.003 4.693 4.480 0.351 0.000 0.262 315 M C 2.356 178.371 176.300 -0.475 0.000 1.065 315 M CA 1.311 56.563 55.300 -0.079 0.000 1.114 315 M CB -0.410 32.272 32.600 0.136 0.000 1.361 315 M HN 0.330 nan 8.290 nan 0.000 0.408 316 Y N 1.449 121.247 120.300 -0.837 0.000 2.114 316 Y HA -0.178 4.584 4.550 0.353 0.000 0.284 316 Y C 1.847 177.330 175.900 -0.694 0.000 1.143 316 Y CA 1.614 58.900 58.100 -1.357 0.000 1.135 316 Y CB -0.456 37.593 38.460 -0.685 0.000 0.980 316 Y HN 0.067 nan 8.280 nan 0.000 0.499 317 L N -0.139 120.810 121.223 -0.456 0.000 2.353 317 L HA -0.200 4.350 4.340 0.351 0.000 0.220 317 L C 2.048 178.745 176.870 -0.288 0.000 1.133 317 L CA 1.102 55.719 54.840 -0.372 0.000 0.798 317 L CB -0.398 41.592 42.059 -0.115 0.000 0.922 317 L HN 0.377 nan 8.230 nan 0.000 0.445 318 I N -1.326 119.071 120.570 -0.288 0.000 2.810 318 I HA 0.025 4.405 4.170 0.351 0.000 0.262 318 I C 2.299 178.322 176.117 -0.156 0.000 1.131 318 I CA 0.871 62.044 61.300 -0.213 0.000 1.453 318 I CB -0.191 37.652 38.000 -0.262 0.000 1.161 318 I HN 0.144 nan 8.210 nan 0.000 0.444 319 G N 0.063 108.782 108.800 -0.134 0.000 2.887 319 G HA2 -0.016 4.154 3.960 0.351 0.000 0.211 319 G HA3 -0.016 4.154 3.960 0.351 0.000 0.211 319 G C 0.448 175.515 174.900 0.279 0.000 1.152 319 G CA -0.037 45.176 45.100 0.188 0.000 0.769 319 G HN 0.194 nan 8.290 nan 0.000 0.541 320 N N 0.000 118.664 118.700 -0.061 0.000 1.763 320 N HA 0.000 4.950 4.740 0.351 0.000 0.220 320 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 320 N CB 0.000 38.272 38.487 -0.359 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667