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 2adf_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFI NYGMNWVKQA PGKGLKWMGW DATA SEQUENCE KNTNTGETTY GEEFRGRFAF SLETSVSTAY LQINNLKNED TATYFcARDN DATA SEQUENCE PYYALDYWGQ GTTVTVSSAK TTAPSVYPLA PVCGDTTGSS VTLGcLVKGY DATA SEQUENCE FPEPVTLTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVTS STWPSQSITc DATA SEQUENCE NVAHPASSTK VDKKIEPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.962 176.000 -0.064 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 2 I N 4.058 124.526 120.570 -0.171 0.000 2.441 2 I HA 0.208 4.378 4.170 0.000 0.000 0.287 2 I C 0.011 175.993 176.117 -0.225 0.000 1.049 2 I CA 0.327 61.437 61.300 -0.316 0.000 1.381 2 I CB 0.749 38.193 38.000 -0.926 0.000 1.409 2 I HN 0.537 nan 8.210 nan 0.000 0.523 3 Q N 5.737 125.486 119.800 -0.085 0.000 2.418 3 Q HA 0.677 5.017 4.340 0.000 0.000 0.282 3 Q C -1.999 174.029 176.000 0.047 0.000 1.044 3 Q CA -1.107 54.701 55.803 0.008 0.000 0.813 3 Q CB 2.271 31.030 28.738 0.034 0.000 1.428 3 Q HN 0.335 nan 8.270 nan 0.000 0.402 4 L N 1.530 122.803 121.223 0.085 0.000 2.349 4 L HA 0.575 4.916 4.340 0.000 0.000 0.278 4 L C -1.055 175.858 176.870 0.071 0.000 0.996 4 L CA -0.620 54.265 54.840 0.075 0.000 0.825 4 L CB 2.101 44.206 42.059 0.078 0.000 1.243 4 L HN 0.617 nan 8.230 nan 0.000 0.412 5 V N 3.751 123.690 119.914 0.041 0.000 2.448 5 V HA 0.505 4.625 4.120 0.000 0.000 0.295 5 V C -0.110 176.009 176.094 0.042 0.000 1.025 5 V CA -0.692 61.635 62.300 0.044 0.000 0.859 5 V CB 1.714 33.552 31.823 0.025 0.000 0.988 5 V HN 0.728 nan 8.190 nan 0.000 0.431 6 Q N 1.809 121.648 119.800 0.065 0.000 2.204 6 Q HA 0.557 4.897 4.340 0.000 0.000 0.254 6 Q C 0.152 176.194 176.000 0.072 0.000 0.981 6 Q CA -0.626 55.227 55.803 0.082 0.000 0.897 6 Q CB 2.005 30.811 28.738 0.113 0.000 1.273 6 Q HN 0.874 nan 8.270 nan 0.000 0.464 7 S N -0.227 115.524 115.700 0.086 0.000 2.589 7 S HA 0.384 4.854 4.470 0.000 0.000 0.265 7 S C 0.541 175.175 174.600 0.056 0.000 1.342 7 S CA -0.532 57.709 58.200 0.069 0.000 1.005 7 S CB 0.542 63.791 63.200 0.082 0.000 0.909 7 S HN 0.710 nan 8.310 nan 0.000 0.555 8 G N 0.538 109.360 108.800 0.038 0.000 2.653 8 G HA2 0.478 4.438 3.960 0.000 0.000 0.265 8 G HA3 0.478 4.438 3.960 0.000 0.000 0.265 8 G C -2.532 172.382 174.900 0.023 0.000 1.237 8 G CA -1.487 43.627 45.100 0.023 0.000 0.946 8 G HN 0.665 nan 8.290 nan 0.000 0.522 9 P HA 0.174 nan 4.420 nan 0.000 0.268 9 P C -0.723 176.582 177.300 0.008 0.000 1.205 9 P CA 0.251 63.356 63.100 0.008 0.000 0.771 9 P CB 1.088 32.779 31.700 -0.016 0.000 0.858 10 E N 1.550 121.764 120.200 0.023 0.000 2.222 10 E HA 0.400 4.750 4.350 0.000 0.000 0.267 10 E C -0.913 175.703 176.600 0.027 0.000 0.884 10 E CA -0.954 55.459 56.400 0.023 0.000 0.764 10 E CB 2.419 32.139 29.700 0.032 0.000 1.169 10 E HN 0.286 nan 8.360 nan 0.000 0.413 11 L N 2.889 124.126 121.223 0.023 0.000 2.298 11 L HA 0.430 4.770 4.340 0.000 0.000 0.284 11 L C -1.091 175.817 176.870 0.064 0.000 1.013 11 L CA -0.247 54.621 54.840 0.047 0.000 0.824 11 L CB 0.664 42.745 42.059 0.037 0.000 1.221 11 L HN 0.210 nan 8.230 nan 0.000 0.418 12 K N 4.325 124.772 120.400 0.078 0.000 2.375 12 K HA 0.499 4.819 4.320 0.000 0.000 0.249 12 K C -0.920 175.725 176.600 0.076 0.000 0.942 12 K CA -0.826 55.497 56.287 0.060 0.000 0.806 12 K CB 2.349 34.870 32.500 0.034 0.000 1.227 12 K HN 0.558 nan 8.250 nan 0.000 0.430 13 K N 1.805 122.239 120.400 0.056 0.000 2.154 13 K HA 0.308 4.628 4.320 0.000 0.000 0.264 13 K C -2.353 174.266 176.600 0.032 0.000 1.008 13 K CA -1.780 54.538 56.287 0.051 0.000 0.937 13 K CB 0.198 32.720 32.500 0.037 0.000 1.002 13 K HN 0.189 nan 8.250 nan 0.000 0.469 14 P HA -0.109 nan 4.420 nan 0.000 0.264 14 P C 0.619 177.918 177.300 -0.001 0.000 1.183 14 P CA 1.029 64.139 63.100 0.016 0.000 0.763 14 P CB 0.406 32.116 31.700 0.016 0.000 0.807 15 G N 1.616 110.407 108.800 -0.015 0.000 2.241 15 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 15 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 15 G C 0.217 175.094 174.900 -0.038 0.000 0.998 15 G CA -0.175 44.908 45.100 -0.029 0.000 0.621 15 G HN 0.543 nan 8.290 nan 0.000 0.519 16 E N 0.309 120.490 120.200 -0.031 0.000 2.385 16 E HA 0.565 4.916 4.350 0.000 0.000 0.254 16 E C -0.082 176.481 176.600 -0.062 0.000 1.228 16 E CA 0.152 56.530 56.400 -0.037 0.000 0.956 16 E CB 0.587 30.276 29.700 -0.019 0.000 1.116 16 E HN 0.146 nan 8.360 nan 0.000 0.507 17 T N 0.497 115.011 114.554 -0.067 0.000 2.885 17 T HA 0.457 4.807 4.350 0.000 0.000 0.285 17 T C -1.169 173.483 174.700 -0.079 0.000 1.019 17 T CA -0.605 61.439 62.100 -0.094 0.000 1.010 17 T CB 1.607 70.417 68.868 -0.097 0.000 1.022 17 T HN 0.160 nan 8.240 nan 0.000 0.466 18 V N 2.424 122.277 119.914 -0.102 0.000 2.789 18 V HA 0.717 4.837 4.120 0.000 0.000 0.311 18 V C -1.283 174.750 176.094 -0.102 0.000 1.073 18 V CA -0.863 61.387 62.300 -0.083 0.000 0.921 18 V CB 2.042 33.822 31.823 -0.071 0.000 1.009 18 V HN 0.811 nan 8.190 nan 0.000 0.426 19 K N 5.981 126.345 120.400 -0.062 0.000 2.450 19 K HA 0.636 4.956 4.320 0.000 0.000 0.257 19 K C -1.215 175.396 176.600 0.018 0.000 0.953 19 K CA -0.513 55.751 56.287 -0.038 0.000 0.844 19 K CB 1.350 33.834 32.500 -0.027 0.000 1.103 19 K HN 0.697 nan 8.250 nan 0.000 0.429 20 I N 2.522 123.088 120.570 -0.005 0.000 2.385 20 I HA 0.243 4.413 4.170 0.000 0.000 0.294 20 I C -0.224 176.006 176.117 0.188 0.000 0.988 20 I CA -0.448 60.889 61.300 0.061 0.000 1.265 20 I CB 2.007 40.004 38.000 -0.005 0.000 1.388 20 I HN 0.542 nan 8.210 nan 0.000 0.480 21 S N 4.105 119.936 115.700 0.220 0.000 2.536 21 S HA 0.521 4.991 4.470 0.000 0.000 0.298 21 S C -1.147 173.535 174.600 0.136 0.000 1.083 21 S CA -0.607 57.685 58.200 0.153 0.000 0.995 21 S CB 2.017 65.299 63.200 0.137 0.000 1.058 21 S HN 0.740 nan 8.310 nan 0.000 0.488 22 c N 3.471 122.081 118.600 0.016 0.000 2.571 22 c HA 0.664 5.234 4.570 0.000 0.000 0.343 22 c C -0.811 173.227 174.090 -0.086 0.000 1.082 22 c CA -0.827 55.502 56.329 0.001 0.000 1.339 22 c CB -0.337 42.143 42.510 -0.051 0.000 1.893 22 c HN 0.953 nan 8.230 nan 0.000 0.445 23 K N 4.537 124.894 120.400 -0.071 0.000 2.211 23 K HA 0.773 5.093 4.320 0.000 0.000 0.275 23 K C -0.178 176.384 176.600 -0.063 0.000 1.024 23 K CA 0.072 56.294 56.287 -0.109 0.000 0.887 23 K CB 1.219 33.664 32.500 -0.092 0.000 1.084 23 K HN 0.858 nan 8.250 nan 0.000 0.463 24 A N 3.152 125.921 122.820 -0.086 0.000 2.312 24 A HA 0.702 5.022 4.320 0.000 0.000 0.328 24 A C -0.883 176.612 177.584 -0.147 0.000 1.158 24 A CA -0.431 51.594 52.037 -0.020 0.000 0.821 24 A CB 0.780 19.880 19.000 0.166 0.000 1.170 24 A HN 0.907 nan 8.150 nan 0.000 0.490 25 S N -0.100 115.537 115.700 -0.105 0.000 2.556 25 S HA 0.738 5.208 4.470 0.000 0.000 0.271 25 S C 0.332 174.883 174.600 -0.081 0.000 1.135 25 S CA 0.093 58.212 58.200 -0.134 0.000 0.858 25 S CB 1.292 64.444 63.200 -0.081 0.000 1.114 25 S HN 2.618 nan 8.310 nan 0.000 0.468 26 G N 0.172 108.923 108.800 -0.082 0.000 2.176 26 G HA2 -0.100 3.860 3.960 0.000 0.000 0.232 26 G HA3 -0.100 3.860 3.960 0.000 0.000 0.232 26 G C -0.326 174.625 174.900 0.084 0.000 0.986 26 G CA 0.602 45.697 45.100 -0.009 0.000 0.643 26 G HN 2.055 nan 8.290 nan 0.000 0.522 27 Y N -2.116 118.156 120.300 -0.047 0.000 2.670 27 Y HA 0.729 5.279 4.550 0.000 0.000 0.334 27 Y C -0.056 175.897 175.900 0.088 0.000 1.185 27 Y CA -0.881 57.216 58.100 -0.005 0.000 1.053 27 Y CB 0.437 38.835 38.460 -0.102 0.000 1.298 27 Y HN 0.091 nan 8.280 nan 0.000 0.459 28 T N 3.664 118.359 114.554 0.235 0.000 2.743 28 T HA 0.058 4.408 4.350 0.000 0.000 0.290 28 T C 0.539 175.386 174.700 0.244 0.000 0.908 28 T CA 0.021 62.224 62.100 0.172 0.000 1.092 28 T CB -0.234 68.747 68.868 0.189 0.000 0.882 28 T HN 0.638 nan 8.240 nan 0.000 0.531 29 F N 4.594 124.465 119.950 -0.133 0.000 2.120 29 F HA -0.164 4.363 4.527 0.000 0.000 0.300 29 F C 1.862 177.750 175.800 0.148 0.000 1.095 29 F CA 1.527 59.466 58.000 -0.102 0.000 1.249 29 F CB -0.252 38.660 39.000 -0.147 0.000 0.995 29 F HN 0.721 nan 8.300 nan 0.000 0.480 30 I N -2.068 118.591 120.570 0.147 0.000 3.444 30 I HA -0.021 4.149 4.170 0.000 0.000 0.287 30 I C 1.021 177.155 176.117 0.030 0.000 1.302 30 I CA 0.756 62.081 61.300 0.041 0.000 1.368 30 I CB -0.662 37.390 38.000 0.088 0.000 1.048 30 I HN -0.005 nan 8.210 nan 0.000 0.487 31 N N 0.253 119.016 118.700 0.104 0.000 2.422 31 N HA 0.112 4.852 4.740 0.000 0.000 0.181 31 N C -0.834 174.491 175.510 -0.309 0.000 1.080 31 N CA 0.610 53.630 53.050 -0.051 0.000 0.893 31 N CB 0.115 38.603 38.487 0.001 0.000 0.973 31 N HN 0.481 nan 8.380 nan 0.000 0.456 32 Y N -0.831 119.493 120.300 0.040 0.000 2.421 32 Y HA 0.543 5.094 4.550 0.000 0.000 0.339 32 Y C 0.924 176.807 175.900 -0.028 0.000 0.996 32 Y CA -1.367 56.731 58.100 -0.003 0.000 1.046 32 Y CB 1.409 39.809 38.460 -0.100 0.000 1.226 32 Y HN -0.166 nan 8.280 nan 0.000 0.445 33 G N 1.344 110.276 108.800 0.220 0.000 2.611 33 G HA2 0.388 4.348 3.960 0.000 0.000 0.273 33 G HA3 0.388 4.348 3.960 0.000 0.000 0.273 33 G C -1.008 173.958 174.900 0.111 0.000 1.305 33 G CA -0.390 44.862 45.100 0.253 0.000 1.010 33 G HN 0.470 nan 8.290 nan 0.000 0.509 34 M N 0.472 120.115 119.600 0.072 0.000 2.263 34 M HA 0.352 4.832 4.480 0.000 0.000 0.295 34 M C -0.834 175.374 176.300 -0.154 0.000 1.028 34 M CA -0.692 54.533 55.300 -0.124 0.000 0.921 34 M CB 1.689 34.165 32.600 -0.207 0.000 1.601 34 M HN 0.489 nan 8.290 nan 0.000 0.440 35 N N 2.809 121.346 118.700 -0.272 0.000 2.492 35 N HA 0.483 5.224 4.740 0.000 0.000 0.289 35 N C -1.699 173.437 175.510 -0.623 0.000 1.133 35 N CA -0.119 52.784 53.050 -0.245 0.000 0.961 35 N CB 1.272 39.729 38.487 -0.050 0.000 1.186 35 N HN 0.602 nan 8.380 nan 0.000 0.493 36 W N 0.278 121.305 121.300 -0.455 0.000 2.736 36 W HA 0.550 5.210 4.660 0.000 0.000 0.335 36 W C -0.678 175.706 176.519 -0.225 0.000 1.059 36 W CA -0.593 56.565 57.345 -0.311 0.000 1.226 36 W CB 1.396 30.650 29.460 -0.343 0.000 1.416 36 W HN -0.028 nan 8.180 nan 0.000 0.505 37 V N 2.783 122.845 119.914 0.246 0.000 2.686 37 V HA 0.405 4.525 4.120 0.000 0.000 0.306 37 V C -0.506 175.806 176.094 0.363 0.000 1.065 37 V CA -1.538 60.927 62.300 0.274 0.000 0.894 37 V CB 1.753 33.806 31.823 0.384 0.000 1.004 37 V HN 0.446 nan 8.190 nan 0.000 0.424 38 K N 3.397 123.919 120.400 0.204 0.000 2.164 38 K HA 0.640 4.960 4.320 0.000 0.000 0.258 38 K C -0.775 175.894 176.600 0.115 0.000 0.951 38 K CA -0.575 55.737 56.287 0.043 0.000 0.844 38 K CB 1.642 34.164 32.500 0.037 0.000 1.099 38 K HN 0.770 nan 8.250 nan 0.000 0.435 39 Q N 3.220 123.031 119.800 0.018 0.000 2.490 39 Q HA 0.375 4.715 4.340 0.000 0.000 0.255 39 Q C -1.447 174.559 176.000 0.009 0.000 0.997 39 Q CA -0.582 55.280 55.803 0.099 0.000 0.709 39 Q CB 1.621 30.511 28.738 0.254 0.000 1.255 39 Q HN 0.779 nan 8.270 nan 0.000 0.486 40 A N 4.405 127.245 122.820 0.034 0.000 2.366 40 A HA 0.525 4.845 4.320 0.000 0.000 0.249 40 A C -2.295 175.324 177.584 0.058 0.000 1.084 40 A CA -1.162 50.899 52.037 0.041 0.000 0.794 40 A CB -0.117 18.927 19.000 0.074 0.000 1.034 40 A HN 0.591 nan 8.150 nan 0.000 0.491 41 P HA 0.192 nan 4.420 nan 0.000 0.260 41 P C 0.924 178.264 177.300 0.067 0.000 1.185 41 P CA 2.057 65.200 63.100 0.071 0.000 0.763 41 P CB 0.342 32.091 31.700 0.082 0.000 0.776 42 G N 1.986 110.824 108.800 0.064 0.000 2.155 42 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 42 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 42 G C 0.124 175.057 174.900 0.055 0.000 0.983 42 G CA 0.105 45.239 45.100 0.057 0.000 0.676 42 G HN 0.538 nan 8.290 nan 0.000 0.528 43 K N -0.422 120.015 120.400 0.063 0.000 2.346 43 K HA 0.656 4.976 4.320 0.000 0.000 0.238 43 K C 0.856 177.499 176.600 0.071 0.000 1.039 43 K CA -0.464 55.862 56.287 0.066 0.000 0.861 43 K CB 1.576 34.121 32.500 0.075 0.000 1.278 43 K HN 0.217 nan 8.250 nan 0.000 0.460 44 G N 0.364 109.208 108.800 0.073 0.000 2.588 44 G HA2 0.361 4.321 3.960 0.000 0.000 0.281 44 G HA3 0.361 4.321 3.960 0.000 0.000 0.281 44 G C -0.269 174.694 174.900 0.105 0.000 1.236 44 G CA -0.820 44.323 45.100 0.072 0.000 0.969 44 G HN 0.344 nan 8.290 nan 0.000 0.504 45 L N 0.059 121.343 121.223 0.102 0.000 2.410 45 L HA 0.312 4.652 4.340 0.000 0.000 0.273 45 L C 0.246 177.235 176.870 0.199 0.000 1.152 45 L CA -0.295 54.640 54.840 0.158 0.000 0.855 45 L CB 0.949 43.083 42.059 0.124 0.000 1.129 45 L HN 0.309 nan 8.230 nan 0.000 0.463 46 K N 3.487 124.034 120.400 0.245 0.000 2.502 46 K HA 0.202 4.523 4.320 0.000 0.000 0.254 46 K C -1.244 175.543 176.600 0.312 0.000 0.947 46 K CA -0.482 55.978 56.287 0.287 0.000 0.834 46 K CB 0.782 33.469 32.500 0.313 0.000 1.112 46 K HN 0.362 nan 8.250 nan 0.000 0.427 47 W N 6.841 128.231 121.300 0.151 0.000 2.308 47 W HA 0.106 4.766 4.660 0.000 0.000 0.324 47 W C 0.312 176.876 176.519 0.075 0.000 1.387 47 W CA 0.151 57.559 57.345 0.104 0.000 1.250 47 W CB 0.470 29.987 29.460 0.095 0.000 1.257 47 W HN 0.759 nan 8.180 nan 0.000 0.554 48 M N 4.700 123.942 119.600 -0.596 0.000 2.466 48 M HA 0.288 4.769 4.480 0.000 0.000 0.265 48 M C 1.104 176.953 176.300 -0.752 0.000 1.122 48 M CA 1.191 55.962 55.300 -0.881 0.000 1.157 48 M CB -0.016 32.081 32.600 -0.839 0.000 1.352 48 M HN 0.606 nan 8.290 nan 0.000 0.464 49 G N -0.209 107.683 108.800 -1.513 0.000 2.362 49 G HA2 0.196 4.156 3.960 0.000 0.000 0.288 49 G HA3 0.196 4.156 3.960 0.000 0.000 0.288 49 G C -2.614 171.892 174.900 -0.658 0.000 1.305 49 G CA -0.635 43.709 45.100 -1.259 0.000 0.910 49 G HN 0.346 nan 8.290 nan 0.000 0.518 50 W N 0.005 121.109 121.300 -0.325 0.000 3.075 50 W HA 0.870 5.530 4.660 0.000 0.000 0.334 50 W C -1.837 174.615 176.519 -0.112 0.000 1.243 50 W CA -1.549 55.669 57.345 -0.212 0.000 1.170 50 W CB 1.693 31.235 29.460 0.137 0.000 1.452 50 W HN 0.874 nan 8.180 nan 0.000 0.572 51 K N 2.625 122.773 120.400 -0.419 0.000 2.426 51 K HA 0.252 4.572 4.320 0.000 0.000 0.254 51 K C -0.784 175.429 176.600 -0.646 0.000 0.936 51 K CA -0.438 55.558 56.287 -0.486 0.000 0.801 51 K CB 1.098 33.531 32.500 -0.111 0.000 1.139 51 K HN 0.417 nan 8.250 nan 0.000 0.424 52 N N 2.683 120.856 118.700 -0.878 0.000 2.420 52 N HA -0.006 4.734 4.740 0.000 0.000 0.262 52 N C 0.144 175.514 175.510 -0.234 0.000 1.144 52 N CA 0.309 53.016 53.050 -0.571 0.000 0.952 52 N CB 1.230 39.423 38.487 -0.490 0.000 1.081 52 N HN 0.785 nan 8.380 nan 0.000 0.480 53 T N 0.320 114.780 114.554 -0.158 0.000 3.085 53 T HA -0.025 4.325 4.350 0.000 0.000 0.263 53 T C 1.367 176.037 174.700 -0.050 0.000 1.127 53 T CA 0.428 62.442 62.100 -0.142 0.000 1.103 53 T CB 0.162 68.789 68.868 -0.401 0.000 0.921 53 T HN 0.462 nan 8.240 nan 0.000 0.510 54 N N 1.563 120.238 118.700 -0.041 0.000 2.278 54 N HA -0.074 4.666 4.740 0.000 0.000 0.181 54 N C 1.978 177.486 175.510 -0.003 0.000 1.023 54 N CA 1.917 54.963 53.050 -0.006 0.000 0.862 54 N CB 0.116 38.600 38.487 -0.004 0.000 1.003 54 N HN 0.651 nan 8.380 nan 0.000 0.431 55 T N -3.823 110.716 114.554 -0.024 0.000 3.015 55 T HA 0.309 4.659 4.350 0.000 0.000 0.250 55 T C 1.335 176.020 174.700 -0.025 0.000 1.057 55 T CA 0.934 63.023 62.100 -0.019 0.000 1.066 55 T CB 0.549 69.405 68.868 -0.021 0.000 0.959 55 T HN 0.259 nan 8.240 nan 0.000 0.488 56 G N 1.303 110.072 108.800 -0.051 0.000 2.176 56 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 56 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 56 G C -0.145 174.707 174.900 -0.080 0.000 0.979 56 G CA 0.206 45.283 45.100 -0.039 0.000 0.641 56 G HN 0.843 nan 8.290 nan 0.000 0.530 57 E N 1.417 121.536 120.200 -0.134 0.000 2.392 57 E HA 0.469 4.819 4.350 0.000 0.000 0.264 57 E C 0.773 177.198 176.600 -0.292 0.000 1.024 57 E CA 0.613 56.920 56.400 -0.156 0.000 0.903 57 E CB 0.364 29.988 29.700 -0.127 0.000 0.963 57 E HN 0.474 nan 8.360 nan 0.000 0.432 58 T N 0.422 114.857 114.554 -0.199 0.000 2.908 58 T HA 0.533 4.883 4.350 0.000 0.000 0.290 58 T C -0.518 174.062 174.700 -0.199 0.000 1.034 58 T CA -0.854 61.078 62.100 -0.279 0.000 1.010 58 T CB 1.912 70.653 68.868 -0.211 0.000 1.068 58 T HN 0.266 nan 8.240 nan 0.000 0.481 59 T N 2.283 116.707 114.554 -0.215 0.000 2.937 59 T HA 0.498 4.848 4.350 0.000 0.000 0.297 59 T C -1.571 173.108 174.700 -0.035 0.000 0.991 59 T CA -0.437 61.713 62.100 0.083 0.000 0.990 59 T CB 0.454 69.603 68.868 0.468 0.000 0.991 59 T HN 0.585 nan 8.240 nan 0.000 0.440 60 Y N 1.075 121.481 120.300 0.176 0.000 2.360 60 Y HA 0.585 5.135 4.550 0.000 0.000 0.337 60 Y C 1.192 177.191 175.900 0.164 0.000 1.039 60 Y CA -0.742 57.415 58.100 0.096 0.000 1.109 60 Y CB 1.185 39.639 38.460 -0.010 0.000 1.201 60 Y HN 0.808 nan 8.280 nan 0.000 0.458 61 G N 1.181 110.155 108.800 0.291 0.000 2.554 61 G HA2 -0.034 3.926 3.960 0.000 0.000 0.238 61 G HA3 -0.034 3.926 3.960 0.000 0.000 0.238 61 G C 0.829 175.927 174.900 0.329 0.000 1.259 61 G CA -0.271 45.073 45.100 0.406 0.000 0.843 61 G HN 0.919 nan 8.290 nan 0.000 0.582 62 E N 0.357 120.703 120.200 0.243 0.000 2.114 62 E HA -0.222 4.128 4.350 0.000 0.000 0.199 62 E C 1.856 178.451 176.600 -0.008 0.000 1.008 62 E CA 1.786 58.258 56.400 0.119 0.000 0.810 62 E CB -0.016 29.745 29.700 0.102 0.000 0.739 62 E HN 0.754 nan 8.360 nan 0.000 0.456 63 E N -1.180 118.928 120.200 -0.153 0.000 2.482 63 E HA -0.080 4.270 4.350 0.000 0.000 0.196 63 E C 0.041 176.132 176.600 -0.848 0.000 1.047 63 E CA 0.176 56.256 56.400 -0.533 0.000 0.869 63 E CB 0.153 29.382 29.700 -0.785 0.000 0.836 63 E HN 0.288 nan 8.360 nan 0.000 0.520 64 F N -0.320 119.554 119.950 -0.125 0.000 2.879 64 F HA 0.330 4.857 4.527 0.000 0.000 0.354 64 F C 1.156 176.894 175.800 -0.102 0.000 1.291 64 F CA -0.380 57.411 58.000 -0.349 0.000 1.238 64 F CB 0.475 39.120 39.000 -0.593 0.000 1.005 64 F HN -0.211 nan 8.300 nan 0.000 0.508 65 R N -0.459 120.073 120.500 0.053 0.000 2.334 65 R HA 0.243 4.583 4.340 0.000 0.000 0.216 65 R C 1.868 178.111 176.300 -0.094 0.000 0.905 65 R CA 0.540 56.617 56.100 -0.038 0.000 1.064 65 R CB 0.417 30.727 30.300 0.017 0.000 1.046 65 R HN 0.514 nan 8.270 nan 0.000 0.508 66 G N 0.157 108.958 108.800 0.001 0.000 2.853 66 G HA2 -0.026 3.934 3.960 0.000 0.000 0.202 66 G HA3 -0.026 3.934 3.960 0.000 0.000 0.202 66 G C 1.174 176.002 174.900 -0.119 0.000 1.118 66 G CA -0.252 44.812 45.100 -0.060 0.000 0.831 66 G HN 0.076 nan 8.290 nan 0.000 0.613 67 R N -0.337 120.098 120.500 -0.109 0.000 2.466 67 R HA 0.363 4.703 4.340 0.000 0.000 0.279 67 R C -0.903 174.992 176.300 -0.675 0.000 0.976 67 R CA -0.236 55.630 56.100 -0.391 0.000 1.081 67 R CB 0.157 30.163 30.300 -0.491 0.000 1.215 67 R HN 0.253 nan 8.270 nan 0.000 0.546 68 F N 0.405 120.187 119.950 -0.280 0.000 2.520 68 F HA 0.613 5.140 4.527 0.000 0.000 0.322 68 F C -0.019 175.473 175.800 -0.513 0.000 1.103 68 F CA -1.171 56.634 58.000 -0.324 0.000 0.926 68 F CB 1.980 40.858 39.000 -0.203 0.000 1.154 68 F HN -0.166 nan 8.300 nan 0.000 0.453 69 A N 3.189 125.881 122.820 -0.214 0.000 2.375 69 A HA 0.784 5.104 4.320 0.000 0.000 0.295 69 A C -1.731 175.832 177.584 -0.035 0.000 1.066 69 A CA -0.512 51.429 52.037 -0.160 0.000 0.722 69 A CB 0.487 19.414 19.000 -0.122 0.000 1.206 69 A HN 0.472 nan 8.150 nan 0.000 0.435 70 F N 2.019 122.076 119.950 0.179 0.000 2.410 70 F HA 0.655 5.183 4.527 0.000 0.000 0.349 70 F C 1.030 176.893 175.800 0.104 0.000 1.117 70 F CA -0.657 57.372 58.000 0.048 0.000 1.104 70 F CB 1.686 40.694 39.000 0.013 0.000 1.122 70 F HN 0.604 nan 8.300 nan 0.000 0.483 71 S N 3.308 119.221 115.700 0.354 0.000 2.704 71 S HA 0.964 5.435 4.470 0.000 0.000 0.296 71 S C -1.145 173.726 174.600 0.452 0.000 1.138 71 S CA -0.907 57.476 58.200 0.305 0.000 0.875 71 S CB 2.208 65.512 63.200 0.173 0.000 1.151 71 S HN 0.494 nan 8.310 nan 0.000 0.500 72 L N 0.064 121.526 121.223 0.399 0.000 2.415 72 L HA 0.625 4.965 4.340 0.000 0.000 0.256 72 L C -1.002 176.112 176.870 0.406 0.000 1.010 72 L CA -0.689 54.423 54.840 0.453 0.000 0.826 72 L CB 2.306 44.592 42.059 0.379 0.000 1.405 72 L HN 0.656 nan 8.230 nan 0.000 0.410 73 E N 0.847 121.281 120.200 0.390 0.000 2.437 73 E HA 0.162 4.512 4.350 0.000 0.000 0.238 73 E C 0.457 177.079 176.600 0.037 0.000 0.969 73 E CA -0.049 56.477 56.400 0.209 0.000 0.759 73 E CB 1.735 31.578 29.700 0.239 0.000 1.283 73 E HN 0.780 nan 8.360 nan 0.000 0.416 74 T N -1.579 113.035 114.554 0.100 0.000 2.867 74 T HA -0.167 4.183 4.350 0.000 0.000 0.268 74 T C 1.876 176.537 174.700 -0.065 0.000 1.057 74 T CA 1.443 63.592 62.100 0.083 0.000 1.136 74 T CB 0.171 69.192 68.868 0.255 0.000 0.874 74 T HN 0.174 nan 8.240 nan 0.000 0.466 75 S N 1.129 116.811 115.700 -0.030 0.000 2.400 75 S HA -0.067 4.403 4.470 0.000 0.000 0.232 75 S C 1.694 176.231 174.600 -0.104 0.000 1.025 75 S CA 1.303 59.476 58.200 -0.045 0.000 0.993 75 S CB -0.538 62.653 63.200 -0.015 0.000 0.808 75 S HN 0.709 nan 8.310 nan 0.000 0.478 76 V N -1.588 118.235 119.914 -0.152 0.000 3.121 76 V HA 0.483 4.603 4.120 0.000 0.000 0.344 76 V C 0.372 176.241 176.094 -0.374 0.000 1.390 76 V CA 0.105 62.292 62.300 -0.188 0.000 1.177 76 V CB -0.638 31.125 31.823 -0.100 0.000 1.163 76 V HN 0.280 nan 8.190 nan 0.000 0.484 77 S N 0.514 115.825 115.700 -0.649 0.000 3.491 77 S HA -0.175 4.295 4.470 0.000 0.000 0.371 77 S C 0.537 174.374 174.600 -1.272 0.000 0.980 77 S CA 1.395 58.747 58.200 -1.413 0.000 1.204 77 S CB -1.739 60.986 63.200 -0.792 0.000 0.915 77 S HN 0.924 nan 8.310 nan 0.000 0.482 78 T N 1.371 115.394 114.554 -0.886 0.000 2.841 78 T HA 0.727 5.077 4.350 0.000 0.000 0.283 78 T C 0.051 174.559 174.700 -0.320 0.000 1.000 78 T CA 0.050 61.849 62.100 -0.501 0.000 0.977 78 T CB 1.887 70.507 68.868 -0.413 0.000 0.979 78 T HN 0.541 nan 8.240 nan 0.000 0.446 79 A N 2.816 125.523 122.820 -0.190 0.000 2.340 79 A HA 0.890 5.210 4.320 0.000 0.000 0.331 79 A C -1.623 175.914 177.584 -0.078 0.000 1.140 79 A CA -0.698 51.392 52.037 0.088 0.000 0.801 79 A CB 0.830 20.034 19.000 0.339 0.000 1.234 79 A HN 0.825 nan 8.150 nan 0.000 0.469 80 Y N 0.037 120.594 120.300 0.430 0.000 2.512 80 Y HA 0.619 5.169 4.550 0.000 0.000 0.348 80 Y C -0.540 175.287 175.900 -0.122 0.000 0.990 80 Y CA -0.969 57.251 58.100 0.200 0.000 1.033 80 Y CB 2.200 40.712 38.460 0.086 0.000 1.259 80 Y HN 0.597 nan 8.280 nan 0.000 0.461 81 L N 2.942 123.936 121.223 -0.382 0.000 2.343 81 L HA 0.528 4.868 4.340 0.000 0.000 0.278 81 L C -1.032 175.666 176.870 -0.287 0.000 0.996 81 L CA -0.560 53.906 54.840 -0.625 0.000 0.831 81 L CB 1.763 42.977 42.059 -1.408 0.000 1.232 81 L HN 0.761 nan 8.230 nan 0.000 0.413 82 Q N 4.902 124.594 119.800 -0.179 0.000 2.293 82 Q HA 0.663 5.003 4.340 0.000 0.000 0.261 82 Q C -1.543 174.310 176.000 -0.244 0.000 0.960 82 Q CA -0.537 55.159 55.803 -0.178 0.000 0.882 82 Q CB 1.502 30.160 28.738 -0.134 0.000 1.275 82 Q HN 0.792 nan 8.270 nan 0.000 0.445 83 I N 3.978 124.373 120.570 -0.291 0.000 2.389 83 I HA 0.330 4.500 4.170 0.000 0.000 0.288 83 I C -0.476 175.437 176.117 -0.341 0.000 0.999 83 I CA -0.943 60.093 61.300 -0.440 0.000 1.129 83 I CB 1.510 39.241 38.000 -0.448 0.000 1.288 83 I HN 0.702 nan 8.210 nan 0.000 0.444 84 N N 4.280 122.761 118.700 -0.365 0.000 2.485 84 N HA 0.273 5.013 4.740 0.000 0.000 0.280 84 N C 0.095 175.470 175.510 -0.224 0.000 1.205 84 N CA -0.870 52.034 53.050 -0.244 0.000 0.959 84 N CB 0.728 39.096 38.487 -0.198 0.000 1.206 84 N HN 0.676 nan 8.380 nan 0.000 0.545 85 N N -0.574 118.038 118.700 -0.147 0.000 2.686 85 N HA -0.203 4.537 4.740 0.000 0.000 0.261 85 N C -1.076 174.372 175.510 -0.103 0.000 1.001 85 N CA -0.195 52.789 53.050 -0.109 0.000 0.764 85 N CB -0.632 37.794 38.487 -0.102 0.000 0.898 85 N HN 0.509 nan 8.380 nan 0.000 0.544 86 L N 0.954 122.124 121.223 -0.088 0.000 2.514 86 L HA 0.034 4.374 4.340 0.000 0.000 0.280 86 L C 0.807 177.671 176.870 -0.010 0.000 1.223 86 L CA 0.899 55.706 54.840 -0.054 0.000 0.864 86 L CB 0.372 42.415 42.059 -0.026 0.000 1.118 86 L HN 0.245 nan 8.230 nan 0.000 0.494 87 K N 1.670 122.084 120.400 0.024 0.000 2.340 87 K HA 0.302 4.622 4.320 0.000 0.000 0.244 87 K C 0.477 177.125 176.600 0.079 0.000 0.973 87 K CA -0.977 55.337 56.287 0.046 0.000 0.828 87 K CB 1.402 33.931 32.500 0.049 0.000 1.226 87 K HN 0.346 nan 8.250 nan 0.000 0.437 88 N N 1.882 120.625 118.700 0.072 0.000 2.137 88 N HA -0.239 4.501 4.740 0.000 0.000 0.190 88 N C 1.279 176.855 175.510 0.110 0.000 1.017 88 N CA 1.632 54.734 53.050 0.086 0.000 0.859 88 N CB 0.002 38.528 38.487 0.065 0.000 1.002 88 N HN 0.718 nan 8.380 nan 0.000 0.428 89 E N 0.420 120.686 120.200 0.109 0.000 2.333 89 E HA -0.150 4.200 4.350 0.000 0.000 0.198 89 E C 0.184 176.902 176.600 0.197 0.000 1.007 89 E CA 0.985 57.464 56.400 0.131 0.000 0.845 89 E CB -0.085 29.684 29.700 0.114 0.000 0.766 89 E HN 0.228 nan 8.360 nan 0.000 0.507 90 D N 1.133 121.669 120.400 0.226 0.000 2.355 90 D HA -0.019 4.621 4.640 0.000 0.000 0.218 90 D C 0.009 176.518 176.300 0.348 0.000 1.004 90 D CA 0.510 54.718 54.000 0.347 0.000 0.880 90 D CB 0.003 40.976 40.800 0.289 0.000 0.911 90 D HN 0.058 nan 8.370 nan 0.000 0.528 91 T N 1.578 116.269 114.554 0.228 0.000 2.793 91 T HA 0.402 4.752 4.350 0.000 0.000 0.289 91 T C 0.220 175.001 174.700 0.136 0.000 0.956 91 T CA 0.121 62.336 62.100 0.191 0.000 1.177 91 T CB 0.485 69.446 68.868 0.155 0.000 0.897 91 T HN 0.164 nan 8.240 nan 0.000 0.533 92 A N 3.451 126.328 122.820 0.095 0.000 2.522 92 A HA 0.615 4.935 4.320 0.000 0.000 0.291 92 A C -0.367 177.118 177.584 -0.164 0.000 1.039 92 A CA -0.991 50.980 52.037 -0.109 0.000 0.643 92 A CB 0.841 19.616 19.000 -0.375 0.000 1.310 92 A HN 0.509 nan 8.150 nan 0.000 0.436 93 T N 1.391 115.808 114.554 -0.230 0.000 2.771 93 T HA 0.584 4.934 4.350 0.000 0.000 0.291 93 T C -1.234 173.199 174.700 -0.445 0.000 0.954 93 T CA 0.581 62.525 62.100 -0.259 0.000 1.045 93 T CB -0.095 68.624 68.868 -0.248 0.000 0.917 93 T HN 0.330 nan 8.240 nan 0.000 0.484 94 Y N 2.280 122.503 120.300 -0.128 0.000 2.341 94 Y HA 0.579 5.129 4.550 0.000 0.000 0.337 94 Y C -0.293 175.556 175.900 -0.085 0.000 1.014 94 Y CA -1.129 56.993 58.100 0.038 0.000 1.111 94 Y CB 1.021 39.588 38.460 0.178 0.000 1.194 94 Y HN 0.541 nan 8.280 nan 0.000 0.462 95 F N 2.003 122.195 119.950 0.403 0.000 2.508 95 F HA 0.570 5.097 4.527 0.000 0.000 0.325 95 F C -0.006 175.792 175.800 -0.005 0.000 1.090 95 F CA -1.206 56.956 58.000 0.270 0.000 0.945 95 F CB 1.133 40.379 39.000 0.410 0.000 1.156 95 F HN 0.504 nan 8.300 nan 0.000 0.463 96 c N 1.182 119.688 118.600 -0.156 0.000 2.370 96 c HA 0.976 5.546 4.570 0.000 0.000 0.354 96 c C -0.163 173.600 174.090 -0.545 0.000 1.218 96 c CA -0.792 55.040 56.329 -0.828 0.000 2.154 96 c CB 0.248 42.074 42.510 -1.140 0.000 2.391 96 c HN 1.057 nan 8.230 nan 0.000 0.540 97 A N 2.772 125.153 122.820 -0.731 0.000 2.437 97 A HA 0.694 5.014 4.320 0.000 0.000 0.293 97 A C -0.322 176.944 177.584 -0.530 0.000 1.038 97 A CA -0.558 50.979 52.037 -0.833 0.000 0.708 97 A CB 0.742 18.684 19.000 -1.762 0.000 1.251 97 A HN 1.041 nan 8.150 nan 0.000 0.409 98 R N 1.385 121.681 120.500 -0.340 0.000 2.585 98 R HA 0.093 4.434 4.340 0.000 0.000 0.275 98 R C -0.816 175.378 176.300 -0.176 0.000 1.018 98 R CA 0.245 56.216 56.100 -0.215 0.000 1.072 98 R CB 0.295 30.452 30.300 -0.238 0.000 0.953 98 R HN 0.736 nan 8.270 nan 0.000 0.419 99 D N 2.128 122.487 120.400 -0.068 0.000 2.277 99 D HA 0.100 4.740 4.640 0.000 0.000 0.249 99 D C -0.974 175.365 176.300 0.065 0.000 1.134 99 D CA -0.070 53.910 54.000 -0.033 0.000 0.863 99 D CB 0.673 41.480 40.800 0.012 0.000 1.143 99 D HN 0.360 nan 8.370 nan 0.000 0.458 100 N N 4.081 122.792 118.700 0.019 0.000 2.346 100 N HA 0.272 5.012 4.740 0.000 0.000 0.289 100 N C -2.181 173.305 175.510 -0.040 0.000 1.027 100 N CA -1.958 51.150 53.050 0.096 0.000 0.864 100 N CB 2.273 40.837 38.487 0.128 0.000 1.370 100 N HN 0.114 nan 8.380 nan 0.000 0.481 101 P HA -0.099 nan 4.420 nan 0.000 0.216 101 P C 0.445 177.720 177.300 -0.043 0.000 1.150 101 P CA 1.259 64.295 63.100 -0.106 0.000 0.843 101 P CB 0.164 31.799 31.700 -0.110 0.000 0.787 102 Y N -2.927 117.230 120.300 -0.239 0.000 2.535 102 Y HA 0.126 4.676 4.550 0.000 0.000 0.264 102 Y C 1.266 177.111 175.900 -0.091 0.000 1.087 102 Y CA 0.393 58.354 58.100 -0.232 0.000 1.285 102 Y CB 0.160 38.405 38.460 -0.358 0.000 1.200 102 Y HN -0.175 nan 8.280 nan 0.000 0.514 103 Y N 0.261 120.544 120.300 -0.029 0.000 2.457 103 Y HA 0.572 5.122 4.550 0.000 0.000 0.263 103 Y C 1.404 177.229 175.900 -0.125 0.000 1.164 103 Y CA -0.451 57.580 58.100 -0.116 0.000 1.274 103 Y CB -0.759 37.671 38.460 -0.050 0.000 1.097 103 Y HN 0.190 nan 8.280 nan 0.000 0.523 104 A N -0.177 122.639 122.820 -0.007 0.000 5.581 104 A HA -0.303 4.017 4.320 0.000 0.000 0.286 104 A C -0.421 177.132 177.584 -0.052 0.000 2.048 104 A CA 0.623 52.620 52.037 -0.067 0.000 0.715 104 A CB -1.569 17.386 19.000 -0.075 0.000 1.192 104 A HN 0.091 nan 8.150 nan 0.000 0.364 105 L N 1.785 122.984 121.223 -0.041 0.000 2.334 105 L HA 0.330 4.670 4.340 0.000 0.000 0.286 105 L C 1.203 178.085 176.870 0.021 0.000 1.108 105 L CA 1.292 56.072 54.840 -0.101 0.000 0.875 105 L CB 0.599 42.549 42.059 -0.182 0.000 1.246 105 L HN 0.722 nan 8.230 nan 0.000 0.439 106 D N 0.957 121.323 120.400 -0.057 0.000 2.355 106 D HA -0.046 4.594 4.640 0.000 0.000 0.206 106 D C -0.074 176.033 176.300 -0.322 0.000 1.010 106 D CA 0.397 54.326 54.000 -0.119 0.000 0.875 106 D CB 0.119 40.859 40.800 -0.101 0.000 0.966 106 D HN 0.244 nan 8.370 nan 0.000 0.512 107 Y N -1.063 119.225 120.300 -0.019 0.000 2.442 107 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 107 Y C -0.992 174.922 175.900 0.025 0.000 0.976 107 Y CA -1.184 56.948 58.100 0.054 0.000 1.040 107 Y CB 1.575 40.003 38.460 -0.055 0.000 1.228 107 Y HN -0.240 nan 8.280 nan 0.000 0.451 108 W N 1.074 122.415 121.300 0.069 0.000 2.761 108 W HA 0.687 5.347 4.660 0.000 0.000 0.340 108 W C 0.381 176.957 176.519 0.096 0.000 1.072 108 W CA -1.153 56.214 57.345 0.036 0.000 1.215 108 W CB 1.560 30.992 29.460 -0.047 0.000 1.420 108 W HN 0.698 nan 8.180 nan 0.000 0.519 109 G N 1.415 110.402 108.800 0.313 0.000 2.684 109 G HA2 0.171 4.131 3.960 0.000 0.000 0.255 109 G HA3 0.171 4.131 3.960 0.000 0.000 0.255 109 G C 0.673 175.813 174.900 0.399 0.000 1.219 109 G CA -0.354 44.905 45.100 0.265 0.000 0.901 109 G HN 0.547 nan 8.290 nan 0.000 0.548 110 Q N -0.085 119.878 119.800 0.272 0.000 2.451 110 Q HA 0.239 4.579 4.340 0.000 0.000 0.206 110 Q C 0.802 176.948 176.000 0.243 0.000 0.947 110 Q CA 0.909 56.870 55.803 0.264 0.000 0.937 110 Q CB -0.255 28.571 28.738 0.148 0.000 1.025 110 Q HN 1.805 nan 8.270 nan 0.000 0.511 111 G N 0.246 109.112 108.800 0.110 0.000 2.719 111 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 111 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 111 G C -0.960 173.852 174.900 -0.147 0.000 1.201 111 G CA -0.266 44.596 45.100 -0.397 0.000 0.768 111 G HN 0.183 nan 8.290 nan 0.000 0.629 112 T N 1.232 115.717 114.554 -0.114 0.000 2.840 112 T HA 0.605 4.955 4.350 0.000 0.000 0.287 112 T C 0.294 175.023 174.700 0.048 0.000 0.991 112 T CA 0.356 62.473 62.100 0.027 0.000 0.964 112 T CB 1.638 70.582 68.868 0.127 0.000 0.954 112 T HN 1.068 nan 8.240 nan 0.000 0.438 113 T N 3.583 118.155 114.554 0.030 0.000 2.729 113 T HA 0.490 4.840 4.350 0.000 0.000 0.296 113 T C -0.289 174.472 174.700 0.101 0.000 0.928 113 T CA -0.385 61.745 62.100 0.050 0.000 1.045 113 T CB -0.012 68.863 68.868 0.011 0.000 0.902 113 T HN 0.314 nan 8.240 nan 0.000 0.500 114 V N 6.065 126.087 119.914 0.181 0.000 2.398 114 V HA 0.431 4.551 4.120 0.000 0.000 0.286 114 V C 0.497 176.688 176.094 0.162 0.000 1.026 114 V CA -0.705 61.705 62.300 0.183 0.000 0.868 114 V CB 1.820 33.806 31.823 0.271 0.000 0.982 114 V HN 0.972 nan 8.190 nan 0.000 0.443 115 T N 4.617 119.242 114.554 0.119 0.000 2.770 115 T HA 0.478 4.828 4.350 0.000 0.000 0.283 115 T C -0.296 174.494 174.700 0.150 0.000 0.988 115 T CA -0.308 61.872 62.100 0.133 0.000 0.957 115 T CB 1.402 70.322 68.868 0.086 0.000 0.930 115 T HN 0.339 nan 8.240 nan 0.000 0.443 116 V N 3.658 123.670 119.914 0.164 0.000 2.311 116 V HA 0.719 4.839 4.120 0.000 0.000 0.275 116 V C 0.077 176.266 176.094 0.159 0.000 1.022 116 V CA -0.357 62.028 62.300 0.142 0.000 0.830 116 V CB 0.913 32.806 31.823 0.117 0.000 1.012 116 V HN 0.918 nan 8.190 nan 0.000 0.452 117 S N 2.974 118.779 115.700 0.176 0.000 2.543 117 S HA 0.382 4.852 4.470 0.000 0.000 0.274 117 S C 0.488 175.157 174.600 0.114 0.000 1.149 117 S CA -0.287 58.009 58.200 0.160 0.000 0.866 117 S CB 2.309 65.687 63.200 0.296 0.000 1.111 117 S HN 0.498 nan 8.310 nan 0.000 0.457 118 S N 1.730 117.448 115.700 0.029 0.000 2.575 118 S HA 0.356 4.826 4.470 0.000 0.000 0.215 118 S C 0.858 175.435 174.600 -0.039 0.000 0.966 118 S CA 0.297 58.502 58.200 0.007 0.000 0.911 118 S CB -0.139 63.054 63.200 -0.012 0.000 0.780 118 S HN 0.968 nan 8.310 nan 0.000 0.514 119 A N 2.882 125.613 122.820 -0.149 0.000 2.483 119 A HA 0.270 4.590 4.320 0.000 0.000 0.238 119 A C 0.474 177.992 177.584 -0.111 0.000 1.070 119 A CA -0.322 51.516 52.037 -0.332 0.000 0.770 119 A CB 0.061 18.483 19.000 -0.965 0.000 1.008 119 A HN 0.530 nan 8.150 nan 0.000 0.497 120 K N 1.430 121.797 120.400 -0.055 0.000 2.185 120 K HA 0.379 4.699 4.320 0.000 0.000 0.271 120 K C -0.502 176.243 176.600 0.243 0.000 1.013 120 K CA -0.309 56.033 56.287 0.092 0.000 0.943 120 K CB 0.356 32.888 32.500 0.054 0.000 0.998 120 K HN 0.406 nan 8.250 nan 0.000 0.468 121 T N 2.761 117.485 114.554 0.284 0.000 2.829 121 T HA 0.056 4.407 4.350 0.000 0.000 0.293 121 T C -0.499 174.365 174.700 0.273 0.000 0.970 121 T CA 0.195 62.494 62.100 0.330 0.000 1.168 121 T CB 0.188 69.185 68.868 0.216 0.000 0.911 121 T HN 0.581 nan 8.240 nan 0.000 0.535 122 T N 2.878 117.633 114.554 0.335 0.000 2.881 122 T HA 0.619 4.969 4.350 0.000 0.000 0.290 122 T C 0.038 174.873 174.700 0.226 0.000 1.000 122 T CA -0.717 61.523 62.100 0.234 0.000 0.978 122 T CB 1.580 70.560 68.868 0.186 0.000 0.997 122 T HN 0.704 nan 8.240 nan 0.000 0.443 123 A N 4.804 127.721 122.820 0.161 0.000 2.425 123 A HA 0.635 4.955 4.320 0.000 0.000 0.249 123 A C -2.146 175.452 177.584 0.023 0.000 1.084 123 A CA -1.228 50.875 52.037 0.109 0.000 0.781 123 A CB -0.292 18.762 19.000 0.090 0.000 1.019 123 A HN 0.544 nan 8.150 nan 0.000 0.490 124 P HA 0.210 nan 4.420 nan 0.000 0.274 124 P C -0.559 176.680 177.300 -0.103 0.000 1.231 124 P CA -0.175 62.886 63.100 -0.065 0.000 0.790 124 P CB 0.954 32.513 31.700 -0.236 0.000 0.951 125 S N 0.699 116.313 115.700 -0.144 0.000 2.442 125 S HA 0.362 4.832 4.470 0.000 0.000 0.297 125 S C -0.073 174.179 174.600 -0.580 0.000 1.131 125 S CA -0.594 57.393 58.200 -0.354 0.000 1.092 125 S CB 0.662 63.648 63.200 -0.357 0.000 0.998 125 S HN 0.187 nan 8.310 nan 0.000 0.478 126 V N 4.881 124.464 119.914 -0.551 0.000 2.357 126 V HA 0.420 4.540 4.120 0.000 0.000 0.284 126 V C -1.325 174.526 176.094 -0.406 0.000 1.018 126 V CA -0.643 61.411 62.300 -0.409 0.000 0.841 126 V CB 0.362 32.052 31.823 -0.223 0.000 0.991 126 V HN 0.768 nan 8.190 nan 0.000 0.437 127 Y N 6.157 126.468 120.300 0.019 0.000 2.393 127 Y HA 0.571 5.121 4.550 0.000 0.000 0.341 127 Y C -2.228 173.698 175.900 0.043 0.000 0.988 127 Y CA -3.401 54.718 58.100 0.032 0.000 1.078 127 Y CB 1.772 40.256 38.460 0.040 0.000 1.203 127 Y HN 0.416 nan 8.280 nan 0.000 0.453 128 P HA 0.264 nan 4.420 nan 0.000 0.280 128 P C -0.996 176.398 177.300 0.156 0.000 1.244 128 P CA -0.159 63.041 63.100 0.167 0.000 0.784 128 P CB 1.297 33.091 31.700 0.157 0.000 0.913 129 L N 2.742 124.050 121.223 0.142 0.000 2.294 129 L HA 0.660 5.000 4.340 0.000 0.000 0.283 129 L C 0.378 177.267 176.870 0.031 0.000 1.015 129 L CA -0.711 54.186 54.840 0.094 0.000 0.831 129 L CB 1.460 43.580 42.059 0.101 0.000 1.217 129 L HN 0.362 nan 8.230 nan 0.000 0.420 130 A N 5.562 128.404 122.820 0.036 0.000 2.350 130 A HA 0.905 5.225 4.320 0.000 0.000 0.324 130 A C -2.464 175.131 177.584 0.019 0.000 1.118 130 A CA -1.522 50.516 52.037 0.002 0.000 0.783 130 A CB 0.977 20.070 19.000 0.155 0.000 1.236 130 A HN 0.413 nan 8.150 nan 0.000 0.457 131 P HA 0.249 nan 4.420 nan 0.000 0.270 131 P C -0.305 177.038 177.300 0.071 0.000 1.223 131 P CA -0.029 63.083 63.100 0.021 0.000 0.785 131 P CB 0.986 32.690 31.700 0.007 0.000 0.923 132 V N 2.197 122.143 119.914 0.052 0.000 2.881 132 V HA 0.240 4.360 4.120 0.000 0.000 0.316 132 V C 0.294 176.419 176.094 0.051 0.000 1.070 132 V CA -0.408 61.925 62.300 0.054 0.000 0.976 132 V CB 0.889 32.734 31.823 0.036 0.000 1.038 132 V HN 0.895 nan 8.190 nan 0.000 0.446 133 C N 4.000 123.330 119.300 0.049 0.000 4.184 133 C HA -0.156 4.304 4.460 0.000 0.000 0.295 133 C C 1.580 176.596 174.990 0.044 0.000 1.477 133 C CA 1.007 60.049 59.018 0.040 0.000 2.037 133 C CB -2.641 25.116 27.740 0.029 0.000 1.282 133 C HN 2.456 nan 8.230 nan 0.000 0.783 134 G N -0.254 108.583 108.800 0.062 0.000 2.147 134 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 134 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 134 G C -0.350 174.584 174.900 0.057 0.000 1.005 134 G CA 0.362 45.502 45.100 0.067 0.000 0.713 134 G HN 0.688 nan 8.290 nan 0.000 0.515 135 D N 1.085 121.516 120.400 0.050 0.000 2.488 135 D HA 0.455 5.095 4.640 0.000 0.000 0.238 135 D C 1.217 177.538 176.300 0.035 0.000 1.138 135 D CA 1.465 55.486 54.000 0.035 0.000 0.873 135 D CB 1.019 41.834 40.800 0.025 0.000 1.183 135 D HN 0.582 nan 8.370 nan 0.000 0.458 136 T N -2.224 112.346 114.554 0.026 0.000 2.926 136 T HA 0.725 5.075 4.350 0.000 0.000 0.289 136 T C -0.301 174.405 174.700 0.011 0.000 1.054 136 T CA -0.963 61.150 62.100 0.022 0.000 1.015 136 T CB 1.664 70.547 68.868 0.026 0.000 1.167 136 T HN 0.252 nan 8.240 nan 0.000 0.526 137 T N -0.751 113.806 114.554 0.006 0.000 2.864 137 T HA 0.673 5.023 4.350 0.000 0.000 0.310 137 T C 0.962 175.665 174.700 0.006 0.000 1.040 137 T CA -0.083 62.019 62.100 0.004 0.000 0.977 137 T CB 0.403 69.271 68.868 0.001 0.000 0.976 137 T HN 1.801 nan 8.240 nan 0.000 0.459 138 G N 3.314 112.119 108.800 0.008 0.000 2.574 138 G HA2 -0.311 3.650 3.960 0.000 0.000 0.286 138 G HA3 -0.311 3.650 3.960 0.000 0.000 0.286 138 G C 0.936 175.842 174.900 0.010 0.000 1.212 138 G CA 0.109 45.213 45.100 0.008 0.000 0.979 138 G HN 0.992 nan 8.290 nan 0.000 0.557 139 S N 0.612 116.317 115.700 0.010 0.000 2.593 139 S HA 0.442 4.912 4.470 0.000 0.000 0.217 139 S C 1.127 175.738 174.600 0.017 0.000 0.966 139 S CA 0.971 59.179 58.200 0.013 0.000 0.914 139 S CB 0.099 63.306 63.200 0.011 0.000 0.776 139 S HN 0.707 nan 8.310 nan 0.000 0.523 140 S N 0.521 116.228 115.700 0.012 0.000 2.745 140 S HA 0.636 5.106 4.470 0.000 0.000 0.292 140 S C -0.258 174.349 174.600 0.011 0.000 1.127 140 S CA -0.628 57.578 58.200 0.010 0.000 1.007 140 S CB 1.351 64.546 63.200 -0.009 0.000 1.165 140 S HN 0.036 nan 8.310 nan 0.000 0.544 141 V N 1.178 121.092 119.914 -0.000 0.000 2.604 141 V HA 0.503 4.623 4.120 0.000 0.000 0.305 141 V C -0.380 175.648 176.094 -0.110 0.000 1.043 141 V CA -0.558 61.728 62.300 -0.023 0.000 0.888 141 V CB 1.998 33.850 31.823 0.047 0.000 0.995 141 V HN 0.864 nan 8.190 nan 0.000 0.429 142 T N 6.104 120.584 114.554 -0.124 0.000 2.771 142 T HA 0.700 5.050 4.350 0.000 0.000 0.281 142 T C -0.409 174.152 174.700 -0.230 0.000 0.982 142 T CA -0.207 61.799 62.100 -0.156 0.000 0.978 142 T CB 0.686 69.513 68.868 -0.068 0.000 0.930 142 T HN 0.352 nan 8.240 nan 0.000 0.447 143 L N 1.836 122.868 121.223 -0.317 0.000 2.303 143 L HA 0.961 5.301 4.340 0.000 0.000 0.266 143 L C 0.646 177.438 176.870 -0.130 0.000 1.011 143 L CA -1.062 53.585 54.840 -0.322 0.000 0.818 143 L CB 1.969 43.704 42.059 -0.540 0.000 1.326 143 L HN 0.755 nan 8.230 nan 0.000 0.435 144 G N -0.894 107.947 108.800 0.067 0.000 2.708 144 G HA2 0.552 4.512 3.960 0.000 0.000 0.289 144 G HA3 0.552 4.512 3.960 0.000 0.000 0.289 144 G C -2.234 172.907 174.900 0.401 0.000 1.416 144 G CA -0.386 44.883 45.100 0.282 0.000 0.829 144 G HN 0.633 nan 8.290 nan 0.000 0.480 145 c N 0.657 119.475 118.600 0.364 0.000 2.446 145 c HA 0.718 5.288 4.570 0.000 0.000 0.329 145 c C -1.126 173.056 174.090 0.154 0.000 1.166 145 c CA -0.713 55.716 56.329 0.167 0.000 1.341 145 c CB 0.263 42.712 42.510 -0.102 0.000 1.970 145 c HN 0.797 nan 8.230 nan 0.000 0.452 146 L N 7.267 128.579 121.223 0.148 0.000 2.298 146 L HA 0.736 5.076 4.340 0.000 0.000 0.284 146 L C -0.716 176.213 176.870 0.098 0.000 1.013 146 L CA 0.055 54.997 54.840 0.170 0.000 0.824 146 L CB 1.526 43.731 42.059 0.244 0.000 1.221 146 L HN 0.520 nan 8.230 nan 0.000 0.418 147 V N 5.668 125.634 119.914 0.086 0.000 2.328 147 V HA 0.527 4.648 4.120 0.000 0.000 0.278 147 V C -0.031 176.161 176.094 0.163 0.000 1.021 147 V CA -0.633 61.690 62.300 0.038 0.000 0.838 147 V CB 1.081 32.904 31.823 0.001 0.000 0.999 147 V HN 0.766 nan 8.190 nan 0.000 0.447 148 K N 2.887 123.352 120.400 0.109 0.000 2.435 148 K HA 0.658 4.978 4.320 0.000 0.000 0.251 148 K C 0.632 177.322 176.600 0.150 0.000 0.954 148 K CA 0.017 56.404 56.287 0.165 0.000 0.820 148 K CB 1.959 34.585 32.500 0.210 0.000 1.292 148 K HN 0.892 nan 8.250 nan 0.000 0.436 149 G N 2.399 111.268 108.800 0.116 0.000 2.225 149 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 149 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 149 G C -0.706 174.269 174.900 0.126 0.000 1.060 149 G CA 1.021 46.171 45.100 0.083 0.000 0.833 149 G HN 0.613 nan 8.290 nan 0.000 0.498 150 Y N -2.037 118.296 120.300 0.055 0.000 2.534 150 Y HA 0.876 5.426 4.550 0.000 0.000 0.329 150 Y C -0.412 175.653 175.900 0.275 0.000 1.154 150 Y CA -2.883 55.220 58.100 0.004 0.000 1.192 150 Y CB 1.504 39.772 38.460 -0.321 0.000 1.275 150 Y HN 0.380 nan 8.280 nan 0.000 0.491 151 F N 3.231 123.328 119.950 0.245 0.000 2.654 151 F HA 0.579 5.106 4.527 0.000 0.000 0.314 151 F C -2.937 173.127 175.800 0.440 0.000 1.116 151 F CA -1.902 56.296 58.000 0.330 0.000 1.017 151 F CB 2.319 41.421 39.000 0.170 0.000 1.285 151 F HN 0.461 nan 8.300 nan 0.000 0.448 152 P HA 0.276 nan 4.420 nan 0.000 0.336 152 P C -1.068 176.211 177.300 -0.035 0.000 1.288 152 P CA -0.243 62.451 63.100 -0.677 0.000 0.766 152 P CB 1.129 32.289 31.700 -0.900 0.000 1.461 153 E N 0.041 120.080 120.200 -0.267 0.000 2.374 153 E HA 0.287 4.637 4.350 0.000 0.000 0.260 153 E C -1.789 174.763 176.600 -0.081 0.000 1.101 153 E CA -0.983 55.307 56.400 -0.182 0.000 0.907 153 E CB -0.202 29.282 29.700 -0.359 0.000 1.014 153 E HN 0.406 nan 8.360 nan 0.000 0.427 154 P HA 0.390 nan 4.420 nan 0.000 0.288 154 P C -0.937 176.365 177.300 0.004 0.000 1.297 154 P CA -0.691 62.389 63.100 -0.033 0.000 0.864 154 P CB 1.232 32.901 31.700 -0.052 0.000 1.237 155 V N 0.071 119.934 119.914 -0.084 0.000 2.735 155 V HA 0.520 4.640 4.120 0.000 0.000 0.310 155 V C 0.013 176.028 176.094 -0.132 0.000 1.061 155 V CA -0.394 61.792 62.300 -0.190 0.000 0.913 155 V CB 2.074 33.575 31.823 -0.537 0.000 1.005 155 V HN 0.852 nan 8.190 nan 0.000 0.428 156 T N 2.903 117.383 114.554 -0.123 0.000 2.823 156 T HA 0.791 5.141 4.350 0.000 0.000 0.279 156 T C -1.033 173.589 174.700 -0.130 0.000 0.998 156 T CA -0.663 61.376 62.100 -0.101 0.000 0.994 156 T CB 1.676 70.497 68.868 -0.078 0.000 0.960 156 T HN 0.405 nan 8.240 nan 0.000 0.448 157 L N 3.066 124.214 121.223 -0.125 0.000 2.410 157 L HA 0.806 5.146 4.340 0.000 0.000 0.270 157 L C -0.146 176.620 176.870 -0.173 0.000 0.983 157 L CA -0.047 54.681 54.840 -0.186 0.000 0.822 157 L CB 1.950 43.889 42.059 -0.201 0.000 1.285 157 L HN 1.196 nan 8.230 nan 0.000 0.409 158 T N -0.161 114.254 114.554 -0.231 0.000 2.887 158 T HA 0.696 5.047 4.350 0.000 0.000 0.292 158 T C -1.263 173.269 174.700 -0.279 0.000 1.087 158 T CA -0.631 61.383 62.100 -0.144 0.000 1.009 158 T CB 1.144 69.982 68.868 -0.049 0.000 1.203 158 T HN 0.477 nan 8.240 nan 0.000 0.518 159 W N 0.647 121.931 121.300 -0.026 0.000 2.632 159 W HA 0.558 5.218 4.660 0.001 0.000 0.328 159 W C 0.008 176.520 176.519 -0.011 0.000 1.044 159 W CA -0.412 56.921 57.345 -0.019 0.000 1.225 159 W CB 0.953 30.396 29.460 -0.028 0.000 1.396 159 W HN 0.805 nan 8.180 nan 0.000 0.499 160 N N 1.748 120.580 118.700 0.221 0.000 2.716 160 N HA -0.253 4.487 4.740 0.000 0.000 0.250 160 N C 0.267 175.824 175.510 0.078 0.000 1.033 160 N CA 1.710 54.841 53.050 0.134 0.000 0.727 160 N CB -1.632 36.938 38.487 0.138 0.000 0.950 160 N HN 0.548 nan 8.380 nan 0.000 0.541 161 S N -3.555 112.172 115.700 0.044 0.000 3.380 161 S HA -0.165 4.305 4.470 0.000 0.000 0.300 161 S C 1.359 175.973 174.600 0.023 0.000 1.255 161 S CA 1.778 59.988 58.200 0.018 0.000 0.963 161 S CB -1.498 61.711 63.200 0.015 0.000 1.106 161 S HN 1.652 nan 8.310 nan 0.000 0.629 162 G N -0.758 108.069 108.800 0.045 0.000 2.218 162 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 162 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 162 G C 0.799 175.728 174.900 0.048 0.000 0.994 162 G CA 0.606 45.731 45.100 0.043 0.000 0.637 162 G HN 0.850 nan 8.290 nan 0.000 0.505 163 S N -0.633 115.098 115.700 0.052 0.000 2.419 163 S HA 0.108 4.578 4.470 0.000 0.000 0.233 163 S C 0.840 175.467 174.600 0.046 0.000 1.016 163 S CA 1.227 59.454 58.200 0.044 0.000 0.974 163 S CB 0.060 63.286 63.200 0.044 0.000 0.786 163 S HN 0.690 nan 8.310 nan 0.000 0.492 164 L N 2.093 123.362 121.223 0.076 0.000 2.283 164 L HA 0.423 4.763 4.340 0.000 0.000 0.281 164 L C 0.664 177.570 176.870 0.060 0.000 1.033 164 L CA -0.065 54.810 54.840 0.059 0.000 0.848 164 L CB 0.781 42.890 42.059 0.083 0.000 1.226 164 L HN 0.077 nan 8.230 nan 0.000 0.429 165 S N 0.469 116.173 115.700 0.008 0.000 2.619 165 S HA 0.173 4.643 4.470 0.000 0.000 0.238 165 S C 0.633 175.196 174.600 -0.061 0.000 1.068 165 S CA 0.300 58.499 58.200 -0.002 0.000 0.926 165 S CB -0.115 63.087 63.200 0.004 0.000 0.864 165 S HN 0.619 nan 8.310 nan 0.000 0.493 166 S N 0.948 116.603 115.700 -0.075 0.000 2.584 166 S HA 0.576 5.046 4.470 0.000 0.000 0.273 166 S C 1.170 175.674 174.600 -0.159 0.000 1.311 166 S CA 0.274 58.411 58.200 -0.104 0.000 1.034 166 S CB 0.453 63.608 63.200 -0.074 0.000 0.939 166 S HN 1.721 nan 8.310 nan 0.000 0.513 167 G N 0.735 109.416 108.800 -0.198 0.000 2.160 167 G HA2 -0.182 3.778 3.960 0.000 0.000 0.251 167 G HA3 -0.182 3.778 3.960 0.000 0.000 0.251 167 G C -0.122 174.565 174.900 -0.356 0.000 1.008 167 G CA 0.118 45.069 45.100 -0.249 0.000 0.724 167 G HN 1.186 nan 8.290 nan 0.000 0.514 168 V N -0.039 119.640 119.914 -0.393 0.000 2.581 168 V HA 0.690 4.810 4.120 0.000 0.000 0.303 168 V C -0.059 175.738 176.094 -0.494 0.000 1.041 168 V CA -0.854 61.231 62.300 -0.359 0.000 0.907 168 V CB 1.831 33.557 31.823 -0.161 0.000 0.994 168 V HN 0.412 nan 8.190 nan 0.000 0.442 169 H N 1.011 119.983 119.070 -0.163 0.000 2.823 169 H HA 0.544 5.100 4.556 0.000 0.000 0.332 169 H C -0.512 174.509 175.328 -0.511 0.000 0.980 169 H CA -0.378 55.449 56.048 -0.369 0.000 1.286 169 H CB 1.696 31.173 29.762 -0.476 0.000 1.541 169 H HN 0.613 nan 8.280 nan 0.000 0.521 170 T N 4.411 118.772 114.554 -0.323 0.000 2.770 170 T HA 0.283 4.633 4.350 0.000 0.000 0.283 170 T C -0.442 174.075 174.700 -0.305 0.000 0.988 170 T CA -0.649 61.325 62.100 -0.211 0.000 0.957 170 T CB 0.116 68.969 68.868 -0.025 0.000 0.930 170 T HN 0.261 nan 8.240 nan 0.000 0.443 171 F N 4.180 124.202 119.950 0.120 0.000 2.411 171 F HA 0.373 4.900 4.527 -0.000 0.000 0.350 171 F C -1.793 174.060 175.800 0.088 0.000 1.114 171 F CA -2.593 55.464 58.000 0.094 0.000 1.135 171 F CB 0.260 39.311 39.000 0.086 0.000 1.120 171 F HN 0.317 nan 8.300 nan 0.000 0.495 172 P HA 0.028 nan 4.420 nan 0.000 0.265 172 P C -0.556 176.852 177.300 0.180 0.000 1.187 172 P CA -0.175 63.017 63.100 0.154 0.000 0.766 172 P CB 0.470 32.247 31.700 0.127 0.000 0.820 173 A N 2.825 125.740 122.820 0.159 0.000 2.498 173 A HA 0.328 4.648 4.320 0.000 0.000 0.239 173 A C -0.131 177.600 177.584 0.245 0.000 1.068 173 A CA 0.177 52.334 52.037 0.200 0.000 0.766 173 A CB -0.119 18.948 19.000 0.112 0.000 1.003 173 A HN 0.380 nan 8.150 nan 0.000 0.497 174 V N 3.267 123.338 119.914 0.262 0.000 2.588 174 V HA 0.385 4.505 4.120 0.000 0.000 0.304 174 V C -0.493 175.672 176.094 0.118 0.000 1.042 174 V CA -0.596 61.820 62.300 0.193 0.000 0.877 174 V CB 1.561 33.449 31.823 0.107 0.000 0.996 174 V HN 0.850 nan 8.190 nan 0.000 0.425 175 L N 4.637 125.845 121.223 -0.024 0.000 2.289 175 L HA 0.599 4.939 4.340 0.000 0.000 0.285 175 L C -0.282 176.481 176.870 -0.179 0.000 1.049 175 L CA 0.634 55.276 54.840 -0.331 0.000 0.804 175 L CB 1.135 42.889 42.059 -0.509 0.000 1.195 175 L HN 0.758 nan 8.230 nan 0.000 0.428 176 Q N 3.321 123.008 119.800 -0.188 0.000 2.271 176 Q HA 0.367 4.707 4.340 0.000 0.000 0.268 176 Q C -0.299 175.621 176.000 -0.134 0.000 1.021 176 Q CA -0.665 55.066 55.803 -0.119 0.000 0.802 176 Q CB 1.945 30.641 28.738 -0.069 0.000 1.282 176 Q HN 0.721 nan 8.270 nan 0.000 0.431 177 S N 2.692 118.320 115.700 -0.119 0.000 3.559 177 S HA -0.177 4.293 4.470 0.000 0.000 0.369 177 S C -0.199 174.299 174.600 -0.171 0.000 0.987 177 S CA 1.154 59.282 58.200 -0.120 0.000 1.187 177 S CB -1.038 62.111 63.200 -0.085 0.000 0.914 177 S HN 0.971 nan 8.310 nan 0.000 0.480 178 D N -1.515 118.744 120.400 -0.235 0.000 3.059 178 D HA -0.198 4.442 4.640 0.000 0.000 0.220 178 D C -0.198 175.889 176.300 -0.355 0.000 1.169 178 D CA 1.602 55.380 54.000 -0.370 0.000 0.902 178 D CB -1.069 39.490 40.800 -0.402 0.000 1.116 178 D HN 0.660 nan 8.370 nan 0.000 0.417 179 L N -0.148 120.920 121.223 -0.260 0.000 2.408 179 L HA 0.446 4.786 4.340 0.000 0.000 0.268 179 L C -0.120 176.581 176.870 -0.282 0.000 0.986 179 L CA -1.027 53.706 54.840 -0.178 0.000 0.820 179 L CB 1.579 43.586 42.059 -0.088 0.000 1.303 179 L HN -0.198 nan 8.230 nan 0.000 0.411 180 Y N 0.450 120.566 120.300 -0.306 0.000 2.335 180 Y HA 0.455 5.005 4.550 0.000 0.000 0.323 180 Y C 0.473 176.155 175.900 -0.363 0.000 1.224 180 Y CA -0.136 57.679 58.100 -0.475 0.000 1.241 180 Y CB 1.899 39.736 38.460 -1.038 0.000 1.235 180 Y HN 0.380 nan 8.280 nan 0.000 0.492 181 T N 4.317 118.902 114.554 0.051 0.000 2.841 181 T HA 0.527 4.877 4.350 0.000 0.000 0.285 181 T C -1.381 173.449 174.700 0.217 0.000 0.991 181 T CA -0.632 61.552 62.100 0.139 0.000 0.966 181 T CB 0.886 69.814 68.868 0.100 0.000 0.962 181 T HN 0.485 nan 8.240 nan 0.000 0.438 182 L N 2.985 124.378 121.223 0.282 0.000 2.354 182 L HA 0.899 5.239 4.340 0.000 0.000 0.264 182 L C -0.651 176.350 176.870 0.219 0.000 1.008 182 L CA -0.353 54.642 54.840 0.257 0.000 0.819 182 L CB 1.917 44.138 42.059 0.270 0.000 1.339 182 L HN 0.805 nan 8.230 nan 0.000 0.420 183 S N 1.426 117.287 115.700 0.269 0.000 2.588 183 S HA 0.790 5.260 4.470 0.000 0.000 0.275 183 S C -1.041 173.820 174.600 0.436 0.000 1.130 183 S CA -0.703 57.682 58.200 0.308 0.000 0.855 183 S CB 1.797 65.155 63.200 0.264 0.000 1.116 183 S HN 0.668 nan 8.310 nan 0.000 0.472 184 S N 0.725 116.675 115.700 0.416 0.000 2.548 184 S HA 0.762 5.232 4.470 0.000 0.000 0.276 184 S C -0.861 174.061 174.600 0.536 0.000 1.129 184 S CA -0.374 58.092 58.200 0.442 0.000 0.931 184 S CB 1.402 64.850 63.200 0.414 0.000 1.068 184 S HN 1.456 nan 8.310 nan 0.000 0.480 185 S N 2.653 118.595 115.700 0.403 0.000 2.537 185 S HA 0.854 5.324 4.470 0.000 0.000 0.301 185 S C -0.838 173.696 174.600 -0.109 0.000 1.092 185 S CA -0.686 57.645 58.200 0.218 0.000 1.048 185 S CB 1.611 64.989 63.200 0.297 0.000 1.053 185 S HN 0.944 nan 8.310 nan 0.000 0.501 186 V N 2.051 121.706 119.914 -0.432 0.000 2.686 186 V HA 0.671 4.791 4.120 0.000 0.000 0.306 186 V C -0.937 174.897 176.094 -0.433 0.000 1.065 186 V CA -0.155 61.738 62.300 -0.678 0.000 0.894 186 V CB 2.228 33.169 31.823 -1.469 0.000 1.004 186 V HN 1.132 nan 8.190 nan 0.000 0.424 187 T N 6.401 120.772 114.554 -0.305 0.000 2.770 187 T HA 0.692 5.042 4.350 0.000 0.000 0.283 187 T C -0.488 174.107 174.700 -0.175 0.000 0.988 187 T CA -0.257 61.725 62.100 -0.197 0.000 0.957 187 T CB 1.239 70.043 68.868 -0.106 0.000 0.930 187 T HN 1.077 nan 8.240 nan 0.000 0.443 188 V N 0.788 120.617 119.914 -0.141 0.000 3.130 188 V HA 0.884 5.004 4.120 0.000 0.000 0.310 188 V C 0.290 176.375 176.094 -0.014 0.000 1.158 188 V CA -1.235 61.019 62.300 -0.077 0.000 1.029 188 V CB 1.485 33.268 31.823 -0.065 0.000 1.057 188 V HN 0.870 nan 8.190 nan 0.000 0.436 189 T N -0.490 114.072 114.554 0.013 0.000 2.788 189 T HA 0.274 4.624 4.350 0.000 0.000 0.287 189 T C 1.077 175.826 174.700 0.081 0.000 1.007 189 T CA 0.407 62.528 62.100 0.035 0.000 1.005 189 T CB 0.941 69.823 68.868 0.025 0.000 1.012 189 T HN 0.873 nan 8.240 nan 0.000 0.530 190 S N 0.607 116.354 115.700 0.079 0.000 2.453 190 S HA -0.069 4.401 4.470 0.000 0.000 0.231 190 S C 2.284 176.929 174.600 0.075 0.000 1.005 190 S CA 0.886 59.148 58.200 0.103 0.000 0.949 190 S CB -0.512 62.733 63.200 0.075 0.000 0.774 190 S HN 0.913 nan 8.310 nan 0.000 0.510 191 S N 0.876 116.608 115.700 0.052 0.000 2.461 191 S HA -0.014 4.456 4.470 0.000 0.000 0.228 191 S C 1.675 176.300 174.600 0.042 0.000 1.005 191 S CA 0.854 59.073 58.200 0.032 0.000 0.942 191 S CB -0.588 62.625 63.200 0.021 0.000 0.776 191 S HN 0.405 nan 8.310 nan 0.000 0.514 192 T N 0.053 114.652 114.554 0.075 0.000 2.894 192 T HA 0.099 4.449 4.350 0.000 0.000 0.258 192 T C -0.069 174.733 174.700 0.169 0.000 1.043 192 T CA 0.675 62.834 62.100 0.099 0.000 1.141 192 T CB -0.122 68.800 68.868 0.090 0.000 0.873 192 T HN 0.667 nan 8.240 nan 0.000 0.449 193 W N 2.846 124.141 121.300 -0.009 0.000 2.785 193 W HA 0.458 5.118 4.660 -0.000 0.000 0.333 193 W C -2.526 173.995 176.519 0.003 0.000 1.062 193 W CA -2.292 55.053 57.345 -0.001 0.000 1.233 193 W CB 1.726 31.181 29.460 -0.007 0.000 1.413 193 W HN -0.185 nan 8.180 nan 0.000 0.489 194 P HA 0.040 nan 4.420 nan 0.000 0.254 194 P C 0.831 177.866 177.300 -0.442 0.000 1.494 194 P CA 0.403 62.792 63.100 -1.186 0.000 0.961 194 P CB 0.216 30.984 31.700 -1.553 0.000 1.493 195 S N -1.146 114.426 115.700 -0.213 0.000 2.406 195 S HA -0.051 4.419 4.470 0.000 0.000 0.228 195 S C 0.911 175.483 174.600 -0.048 0.000 1.020 195 S CA 0.369 58.504 58.200 -0.108 0.000 0.965 195 S CB -0.622 62.540 63.200 -0.062 0.000 0.798 195 S HN 0.247 nan 8.310 nan 0.000 0.488 196 Q N 1.520 121.321 119.800 0.002 0.000 2.293 196 Q HA 0.475 4.815 4.340 0.000 0.000 0.261 196 Q C 0.980 177.051 176.000 0.119 0.000 0.960 196 Q CA -0.088 55.748 55.803 0.057 0.000 0.882 196 Q CB 1.944 30.727 28.738 0.076 0.000 1.275 196 Q HN 0.440 nan 8.270 nan 0.000 0.445 197 S N 3.172 118.940 115.700 0.113 0.000 2.452 197 S HA -0.231 4.239 4.470 0.000 0.000 0.253 197 S C 0.788 175.565 174.600 0.295 0.000 1.061 197 S CA 0.742 59.040 58.200 0.162 0.000 1.273 197 S CB -0.501 62.771 63.200 0.120 0.000 1.191 197 S HN 0.734 nan 8.310 nan 0.000 0.430 198 I N 1.552 122.278 120.570 0.260 0.000 7.505 198 I HA -0.115 4.055 4.170 0.000 0.000 0.126 198 I C -0.804 175.503 176.117 0.316 0.000 1.841 198 I CA 0.487 61.961 61.300 0.290 0.000 2.037 198 I CB -2.456 35.702 38.000 0.264 0.000 3.664 198 I HN 0.557 nan 8.210 nan 0.000 0.169 199 T N 6.004 120.741 114.554 0.304 0.000 2.881 199 T HA 0.524 4.874 4.350 0.000 0.000 0.290 199 T C 0.076 174.824 174.700 0.080 0.000 1.000 199 T CA -0.482 61.730 62.100 0.186 0.000 0.978 199 T CB 1.984 70.912 68.868 0.100 0.000 0.997 199 T HN 0.798 nan 8.240 nan 0.000 0.443 200 c N 3.646 122.115 118.600 -0.219 0.000 2.388 200 c HA 0.708 5.278 4.570 0.000 0.000 0.362 200 c C -0.097 173.766 174.090 -0.378 0.000 1.266 200 c CA -1.098 54.807 56.329 -0.708 0.000 2.028 200 c CB -0.424 41.304 42.510 -1.303 0.000 2.440 200 c HN 0.772 nan 8.230 nan 0.000 0.547 201 N N 2.942 121.429 118.700 -0.356 0.000 2.443 201 N HA 0.506 5.246 4.740 0.000 0.000 0.269 201 N C -1.209 174.166 175.510 -0.225 0.000 0.985 201 N CA -0.273 52.648 53.050 -0.215 0.000 0.921 201 N CB 2.030 40.433 38.487 -0.140 0.000 1.195 201 N HN 0.644 nan 8.380 nan 0.000 0.492 202 V N 0.983 120.782 119.914 -0.191 0.000 2.448 202 V HA 0.734 4.854 4.120 0.000 0.000 0.295 202 V C -0.116 175.893 176.094 -0.141 0.000 1.025 202 V CA -0.828 61.359 62.300 -0.189 0.000 0.859 202 V CB 1.389 33.086 31.823 -0.210 0.000 0.988 202 V HN 0.779 nan 8.190 nan 0.000 0.431 203 A N 3.206 125.949 122.820 -0.130 0.000 2.343 203 A HA 0.717 5.037 4.320 0.000 0.000 0.316 203 A C -0.729 176.816 177.584 -0.065 0.000 1.104 203 A CA -0.497 51.487 52.037 -0.088 0.000 0.768 203 A CB 0.917 19.869 19.000 -0.079 0.000 1.213 203 A HN 0.981 nan 8.150 nan 0.000 0.456 204 H N 4.520 123.492 119.070 -0.163 0.000 2.791 204 H HA 0.289 4.846 4.556 0.000 0.000 0.272 204 H C -2.327 172.941 175.328 -0.099 0.000 1.188 204 H CA -1.877 54.069 56.048 -0.171 0.000 1.436 204 H CB 1.786 31.427 29.762 -0.202 0.000 1.467 204 H HN 0.379 nan 8.280 nan 0.000 0.500 205 P HA -0.117 nan 4.420 nan 0.000 0.216 205 P C 1.372 178.494 177.300 -0.296 0.000 1.150 205 P CA 1.528 64.492 63.100 -0.227 0.000 0.837 205 P CB 0.216 31.817 31.700 -0.165 0.000 0.786 206 A N 0.011 122.514 122.820 -0.527 0.000 1.972 206 A HA -0.139 4.181 4.320 0.000 0.000 0.219 206 A C 2.076 179.517 177.584 -0.238 0.000 1.169 206 A CA 2.134 53.940 52.037 -0.385 0.000 0.635 206 A CB -1.244 17.514 19.000 -0.402 0.000 0.810 206 A HN 0.362 nan 8.150 nan 0.000 0.446 207 S N -2.360 113.186 115.700 -0.256 0.000 2.554 207 S HA 0.306 4.776 4.470 0.000 0.000 0.226 207 S C 0.486 175.084 174.600 -0.003 0.000 0.980 207 S CA 0.667 58.870 58.200 0.005 0.000 0.939 207 S CB -0.230 63.103 63.200 0.223 0.000 0.832 207 S HN 0.710 nan 8.310 nan 0.000 0.486 208 S N 1.060 116.724 115.700 -0.060 0.000 3.614 208 S HA -0.133 4.337 4.470 0.000 0.000 0.360 208 S C 0.103 174.693 174.600 -0.016 0.000 1.023 208 S CA 0.968 59.144 58.200 -0.040 0.000 1.114 208 S CB -2.319 60.866 63.200 -0.025 0.000 0.907 208 S HN 0.773 nan 8.310 nan 0.000 0.470 209 T N 2.168 116.720 114.554 -0.002 0.000 2.799 209 T HA 0.509 4.860 4.350 0.000 0.000 0.286 209 T C 0.113 174.801 174.700 -0.021 0.000 0.973 209 T CA -0.378 61.727 62.100 0.007 0.000 1.035 209 T CB 1.156 70.052 68.868 0.047 0.000 0.932 209 T HN 0.233 nan 8.240 nan 0.000 0.469 210 K N 2.452 122.833 120.400 -0.031 0.000 2.690 210 K HA 0.559 4.879 4.320 0.000 0.000 0.243 210 K C -1.458 175.112 176.600 -0.049 0.000 0.982 210 K CA -0.520 55.740 56.287 -0.045 0.000 0.955 210 K CB 1.851 34.328 32.500 -0.038 0.000 1.185 210 K HN 0.295 nan 8.250 nan 0.000 0.467 211 V N 2.466 122.339 119.914 -0.069 0.000 2.604 211 V HA 0.365 4.485 4.120 0.000 0.000 0.305 211 V C -0.827 175.216 176.094 -0.084 0.000 1.043 211 V CA -0.861 61.396 62.300 -0.071 0.000 0.888 211 V CB 2.016 33.791 31.823 -0.082 0.000 0.995 211 V HN 0.655 nan 8.190 nan 0.000 0.429 212 D N 3.616 123.979 120.400 -0.062 0.000 2.278 212 D HA 0.461 5.101 4.640 0.000 0.000 0.245 212 D C -0.572 175.703 176.300 -0.042 0.000 1.052 212 D CA -0.610 53.353 54.000 -0.061 0.000 0.834 212 D CB 2.561 43.341 40.800 -0.034 0.000 1.194 212 D HN 0.344 nan 8.370 nan 0.000 0.481 213 K N 1.908 122.275 120.400 -0.054 0.000 2.559 213 K HA 0.178 4.498 4.320 0.000 0.000 0.249 213 K C -0.650 175.973 176.600 0.039 0.000 0.958 213 K CA -0.688 55.592 56.287 -0.012 0.000 0.901 213 K CB 1.001 33.481 32.500 -0.033 0.000 1.124 213 K HN 0.141 nan 8.250 nan 0.000 0.437 214 K N 5.323 125.771 120.400 0.079 0.000 2.298 214 K HA 0.196 4.516 4.320 0.000 0.000 0.280 214 K C -0.283 176.430 176.600 0.187 0.000 1.032 214 K CA -0.527 55.844 56.287 0.139 0.000 0.958 214 K CB 0.503 33.077 32.500 0.124 0.000 0.978 214 K HN 0.538 nan 8.250 nan 0.000 0.472 215 I N 4.768 125.499 120.570 0.269 0.000 2.352 215 I HA 0.148 4.318 4.170 0.000 0.000 0.290 215 I C 0.387 176.785 176.117 0.468 0.000 1.036 215 I CA -0.035 61.451 61.300 0.310 0.000 1.336 215 I CB 0.781 38.914 38.000 0.222 0.000 1.407 215 I HN 0.616 nan 8.210 nan 0.000 0.497 216 E N 7.245 127.665 120.200 0.367 0.000 2.212 216 E HA 0.515 4.865 4.350 0.000 0.000 0.270 216 E C -2.289 174.552 176.600 0.401 0.000 0.956 216 E CA -1.763 54.830 56.400 0.322 0.000 0.825 216 E CB 1.280 31.083 29.700 0.172 0.000 1.167 216 E HN 0.288 nan 8.360 nan 0.000 0.400 217 P HA 0.086 nan 4.420 nan 0.000 0.271 217 P C 0.186 177.591 177.300 0.175 0.000 1.233 217 P CA -0.277 62.972 63.100 0.249 0.000 0.789 217 P CB 0.629 32.318 31.700 -0.019 0.000 0.951 218 R N 0.000 120.598 120.500 0.164 0.000 2.786 218 R HA 0.000 4.340 4.340 0.000 0.000 0.208 218 R CA 0.000 56.164 56.100 0.106 0.000 0.921 218 R CB 0.000 30.357 30.300 0.094 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535