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 1iru_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TQNPMVTGTS VLGVKFEGGV VIAADMLGSY GSLARFRNIS RIMRVNNSTM DATA SEQUENCE LGASGDYADF QYLKQVLGQM VIDEELLGDG HSYSPRAIHS WLTRAMYSRR DATA SEQUENCE SKMNPLWNTM VIGGYADGES FLGYVDMLGV AYEAPSLATG YGAYLAQPLL DATA SEQUENCE REVLEKQPVL SQTEARDLVE RCMRVLYYRD ARSYNRFQTA TVTEKGVEIE DATA SEQUENCE GPLSTETNWD IAHMISG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.785 174.700 0.142 0.000 1.109 1 T CA 0.000 62.151 62.100 0.084 0.000 1.349 1 T CB 0.000 68.938 68.868 0.116 0.000 0.612 2 Q N 1.123 120.935 119.800 0.019 0.000 2.396 2 Q HA 0.250 4.590 4.340 -0.000 0.000 0.220 2 Q C 0.016 175.880 176.000 -0.226 0.000 0.900 2 Q CA 0.550 56.363 55.803 0.016 0.000 0.925 2 Q CB 0.505 29.247 28.738 0.008 0.000 1.065 2 Q HN 0.520 nan 8.270 nan 0.000 0.535 3 N N 1.847 120.357 118.700 -0.318 0.000 2.549 3 N HA 0.260 5.000 4.740 -0.000 0.000 0.281 3 N C -2.703 172.518 175.510 -0.481 0.000 1.084 3 N CA -1.052 51.731 53.050 -0.444 0.000 0.862 3 N CB 2.463 40.807 38.487 -0.238 0.000 1.333 3 N HN -0.018 nan 8.380 nan 0.000 0.523 4 P HA 0.124 nan 4.420 nan 0.000 0.269 4 P C 0.226 177.384 177.300 -0.237 0.000 1.209 4 P CA -0.202 62.587 63.100 -0.519 0.000 0.776 4 P CB 1.304 32.540 31.700 -0.773 0.000 0.876 5 M N 1.423 120.986 119.600 -0.061 0.000 2.940 5 M HA 0.131 4.611 4.480 -0.000 0.000 0.162 5 M C 0.350 176.760 176.300 0.183 0.000 1.557 5 M CA 0.320 55.651 55.300 0.051 0.000 1.498 5 M CB -0.476 32.218 32.600 0.157 0.000 0.812 5 M HN -0.027 nan 8.290 nan 0.000 0.520 6 V N 2.739 122.831 119.914 0.296 0.000 2.455 6 V HA 0.291 4.411 4.120 -0.000 0.000 0.273 6 V C 0.323 176.572 176.094 0.257 0.000 1.045 6 V CA -0.156 62.343 62.300 0.332 0.000 0.976 6 V CB 0.502 32.550 31.823 0.374 0.000 0.993 6 V HN 0.737 nan 8.190 nan 0.000 0.475 7 T N 1.983 116.663 114.554 0.210 0.000 2.916 7 T HA 0.818 5.168 4.350 -0.000 0.000 0.292 7 T C -0.109 174.690 174.700 0.165 0.000 1.064 7 T CA -0.490 61.728 62.100 0.197 0.000 1.011 7 T CB 2.075 71.042 68.868 0.165 0.000 1.152 7 T HN 0.843 nan 8.240 nan 0.000 0.510 8 G N -0.014 108.887 108.800 0.168 0.000 2.452 8 G HA2 0.540 4.500 3.960 -0.000 0.000 0.324 8 G HA3 0.540 4.500 3.960 -0.000 0.000 0.324 8 G C 0.021 174.998 174.900 0.129 0.000 1.214 8 G CA -0.410 44.765 45.100 0.124 0.000 0.947 8 G HN 0.937 nan 8.290 nan 0.000 0.478 9 T N 0.320 114.952 114.554 0.130 0.000 3.768 9 T HA 0.340 4.690 4.350 -0.000 0.000 0.372 9 T C 1.646 176.424 174.700 0.130 0.000 1.243 9 T CA 0.559 62.752 62.100 0.154 0.000 0.944 9 T CB -0.315 68.658 68.868 0.175 0.000 1.883 9 T HN 0.953 nan 8.240 nan 0.000 0.541 10 S N -0.436 115.351 115.700 0.145 0.000 2.563 10 S HA 0.362 4.832 4.470 -0.000 0.000 0.269 10 S C -0.435 174.204 174.600 0.065 0.000 1.364 10 S CA -0.843 57.422 58.200 0.108 0.000 1.010 10 S CB 0.200 63.474 63.200 0.123 0.000 0.877 10 S HN 0.612 nan 8.310 nan 0.000 0.549 11 V N 1.857 121.799 119.914 0.047 0.000 2.760 11 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 11 V C -0.444 175.666 176.094 0.026 0.000 1.077 11 V CA -0.735 61.580 62.300 0.026 0.000 0.910 11 V CB 1.646 33.477 31.823 0.012 0.000 1.008 11 V HN 0.840 nan 8.190 nan 0.000 0.424 12 L N 3.184 124.412 121.223 0.009 0.000 2.333 12 L HA 0.999 5.339 4.340 -0.000 0.000 0.269 12 L C 0.314 177.198 176.870 0.022 0.000 1.010 12 L CA -0.553 54.291 54.840 0.006 0.000 0.818 12 L CB 2.292 44.333 42.059 -0.029 0.000 1.306 12 L HN 0.797 nan 8.230 nan 0.000 0.430 13 G N 0.901 109.718 108.800 0.028 0.000 2.734 13 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 13 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 13 G C -2.233 172.689 174.900 0.037 0.000 1.422 13 G CA -0.322 44.802 45.100 0.041 0.000 1.177 13 G HN 0.374 nan 8.290 nan 0.000 0.565 14 V N 2.309 122.261 119.914 0.063 0.000 2.925 14 V HA 0.822 4.942 4.120 -0.000 0.000 0.311 14 V C -0.859 175.304 176.094 0.116 0.000 1.104 14 V CA -1.054 61.287 62.300 0.069 0.000 0.954 14 V CB 2.242 34.107 31.823 0.069 0.000 1.022 14 V HN 0.931 nan 8.190 nan 0.000 0.427 15 K N 4.992 125.436 120.400 0.073 0.000 2.118 15 K HA 0.759 5.079 4.320 -0.000 0.000 0.254 15 K C -1.037 175.639 176.600 0.126 0.000 0.961 15 K CA -0.447 55.862 56.287 0.036 0.000 0.876 15 K CB 1.966 34.432 32.500 -0.057 0.000 1.077 15 K HN 0.602 nan 8.250 nan 0.000 0.440 16 F N -1.932 118.021 119.950 0.005 0.000 2.691 16 F HA 0.409 4.936 4.527 -0.000 0.000 0.334 16 F C -0.342 175.456 175.800 -0.004 0.000 1.107 16 F CA -1.496 56.502 58.000 -0.004 0.000 0.991 16 F CB 0.700 39.689 39.000 -0.017 0.000 1.400 16 F HN 0.296 nan 8.300 nan 0.000 0.503 17 E N 1.202 121.530 120.200 0.214 0.000 2.406 17 E HA 0.269 4.619 4.350 -0.000 0.000 0.247 17 E C 0.779 177.367 176.600 -0.020 0.000 1.160 17 E CA 1.260 57.714 56.400 0.090 0.000 0.950 17 E CB 0.012 29.788 29.700 0.126 0.000 0.993 17 E HN 1.023 nan 8.360 nan 0.000 0.472 18 G N 2.534 111.211 108.800 -0.204 0.000 2.149 18 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.235 18 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.235 18 G C 0.418 174.643 174.900 -1.126 0.000 1.018 18 G CA 0.004 44.792 45.100 -0.520 0.000 0.728 18 G HN 0.938 nan 8.290 nan 0.000 0.508 19 G N -2.651 105.423 108.800 -1.210 0.000 2.322 19 G HA2 0.643 4.603 3.960 -0.000 0.000 0.295 19 G HA3 0.643 4.603 3.960 -0.000 0.000 0.295 19 G C -1.375 172.683 174.900 -1.403 0.000 1.369 19 G CA 0.305 44.631 45.100 -1.291 0.000 0.821 19 G HN 1.309 nan 8.290 nan 0.000 0.536 20 V N -0.813 118.740 119.914 -0.600 0.000 3.007 20 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 20 V C -0.664 175.577 176.094 0.244 0.000 1.120 20 V CA -0.862 61.356 62.300 -0.138 0.000 0.980 20 V CB 1.796 33.610 31.823 -0.015 0.000 1.033 20 V HN 1.282 nan 8.190 nan 0.000 0.429 21 V N 4.622 124.724 119.914 0.313 0.000 2.735 21 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 21 V C -1.132 175.047 176.094 0.141 0.000 1.061 21 V CA -0.376 62.075 62.300 0.253 0.000 0.913 21 V CB 1.869 33.834 31.823 0.236 0.000 1.005 21 V HN 0.767 nan 8.190 nan 0.000 0.428 22 I N 4.906 125.545 120.570 0.114 0.000 2.730 22 I HA 0.855 5.025 4.170 -0.000 0.000 0.298 22 I C -0.263 175.897 176.117 0.071 0.000 1.089 22 I CA -0.734 60.615 61.300 0.082 0.000 1.041 22 I CB 2.219 40.271 38.000 0.086 0.000 1.235 22 I HN 0.809 nan 8.210 nan 0.000 0.423 23 A N 4.312 127.152 122.820 0.035 0.000 2.449 23 A HA 0.979 5.299 4.320 -0.000 0.000 0.302 23 A C -1.310 176.280 177.584 0.011 0.000 1.048 23 A CA -0.516 51.530 52.037 0.015 0.000 0.708 23 A CB 1.889 20.819 19.000 -0.117 0.000 1.274 23 A HN 0.871 nan 8.150 nan 0.000 0.410 24 A N 2.337 125.199 122.820 0.070 0.000 2.491 24 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 24 A C -0.855 176.831 177.584 0.170 0.000 1.047 24 A CA -0.376 51.709 52.037 0.080 0.000 0.735 24 A CB 0.764 19.799 19.000 0.059 0.000 1.281 24 A HN 1.207 nan 8.150 nan 0.000 0.398 25 D N 1.493 122.000 120.400 0.178 0.000 2.363 25 D HA 0.214 4.854 4.640 -0.000 0.000 0.240 25 D C 0.618 177.036 176.300 0.197 0.000 1.236 25 D CA -0.257 53.903 54.000 0.267 0.000 0.927 25 D CB 0.362 41.334 40.800 0.287 0.000 1.150 25 D HN 0.437 nan 8.370 nan 0.000 0.458 26 M N -0.104 119.621 119.600 0.208 0.000 2.626 26 M HA 0.168 4.648 4.480 -0.000 0.000 0.262 26 M C -0.267 176.060 176.300 0.044 0.000 1.256 26 M CA -0.618 54.756 55.300 0.123 0.000 0.981 26 M CB -0.123 32.553 32.600 0.126 0.000 1.492 26 M HN 0.231 nan 8.290 nan 0.000 0.474 27 L N 0.686 121.935 121.223 0.044 0.000 2.307 27 L HA 0.676 5.016 4.340 -0.000 0.000 0.282 27 L C 0.202 177.044 176.870 -0.047 0.000 1.051 27 L CA -0.069 54.732 54.840 -0.064 0.000 0.804 27 L CB 1.485 43.520 42.059 -0.041 0.000 1.197 27 L HN 0.144 nan 8.230 nan 0.000 0.431 28 G N 3.172 111.940 108.800 -0.054 0.000 2.788 28 G HA2 0.475 4.435 3.960 -0.000 0.000 0.327 28 G HA3 0.475 4.435 3.960 -0.000 0.000 0.327 28 G C -0.685 174.254 174.900 0.066 0.000 1.249 28 G CA -0.294 44.816 45.100 0.018 0.000 1.063 28 G HN 0.632 nan 8.290 nan 0.000 0.497 29 S N 0.665 116.412 115.700 0.078 0.000 2.610 29 S HA 0.363 4.832 4.470 -0.000 0.000 0.273 29 S C -0.965 173.740 174.600 0.176 0.000 1.274 29 S CA -0.214 58.036 58.200 0.084 0.000 1.023 29 S CB 1.116 64.365 63.200 0.080 0.000 0.962 29 S HN 0.555 nan 8.310 nan 0.000 0.523 30 Y N 1.961 122.249 120.300 -0.021 0.000 2.748 30 Y HA 0.488 5.038 4.550 -0.000 0.000 0.359 30 Y C 0.608 176.497 175.900 -0.018 0.000 1.030 30 Y CA 0.487 58.578 58.100 -0.014 0.000 1.169 30 Y CB -0.259 38.170 38.460 -0.052 0.000 1.127 30 Y HN 0.958 nan 8.280 nan 0.000 0.644 31 G N 1.822 110.598 108.800 -0.040 0.000 2.527 31 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.262 31 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.262 31 G C 0.865 175.768 174.900 0.004 0.000 1.153 31 G CA 0.296 45.352 45.100 -0.073 0.000 0.954 31 G HN 1.122 nan 8.290 nan 0.000 0.552 32 S N -0.183 115.520 115.700 0.005 0.000 2.577 32 S HA 0.550 5.020 4.470 -0.000 0.000 0.219 32 S C 0.647 175.263 174.600 0.027 0.000 0.962 32 S CA 0.976 59.188 58.200 0.021 0.000 0.921 32 S CB 0.491 63.699 63.200 0.012 0.000 0.789 32 S HN 1.441 nan 8.310 nan 0.000 0.497 33 L N 2.755 124.002 121.223 0.040 0.000 2.265 33 L HA 0.699 5.039 4.340 -0.000 0.000 0.288 33 L C 0.101 176.963 176.870 -0.014 0.000 1.058 33 L CA -0.604 54.249 54.840 0.022 0.000 0.809 33 L CB 0.639 42.726 42.059 0.047 0.000 1.179 33 L HN 0.194 nan 8.230 nan 0.000 0.429 34 A N 6.031 128.823 122.820 -0.046 0.000 2.666 34 A HA 0.236 4.556 4.320 -0.000 0.000 0.301 34 A C 1.231 178.697 177.584 -0.197 0.000 1.470 34 A CA -0.091 51.877 52.037 -0.116 0.000 1.159 34 A CB -0.483 18.447 19.000 -0.116 0.000 1.116 34 A HN 0.995 nan 8.150 nan 0.000 0.548 35 R N 2.124 122.469 120.500 -0.258 0.000 2.064 35 R HA 0.169 4.508 4.340 -0.000 0.000 0.221 35 R C -0.591 175.306 176.300 -0.672 0.000 1.136 35 R CA 0.822 56.612 56.100 -0.518 0.000 0.980 35 R CB 0.171 30.037 30.300 -0.724 0.000 0.876 35 R HN 0.593 nan 8.270 nan 0.000 0.437 36 F N 1.007 120.862 119.950 -0.159 0.000 2.325 36 F HA 0.390 4.917 4.527 -0.000 0.000 0.369 36 F C 0.729 176.391 175.800 -0.229 0.000 1.095 36 F CA -0.818 57.079 58.000 -0.172 0.000 1.082 36 F CB 1.589 40.483 39.000 -0.177 0.000 1.289 36 F HN -0.083 nan 8.300 nan 0.000 0.462 37 R N 0.487 120.923 120.500 -0.106 0.000 2.297 37 R HA 0.019 4.359 4.340 -0.000 0.000 0.197 37 R C 0.284 176.552 176.300 -0.053 0.000 0.943 37 R CA 0.239 56.179 56.100 -0.267 0.000 1.038 37 R CB -0.096 30.026 30.300 -0.296 0.000 0.957 37 R HN 0.346 nan 8.270 nan 0.000 0.484 38 N N 1.219 119.927 118.700 0.014 0.000 2.679 38 N HA 0.180 4.920 4.740 -0.000 0.000 0.302 38 N C -1.196 174.325 175.510 0.018 0.000 1.941 38 N CA -0.480 52.595 53.050 0.041 0.000 0.875 38 N CB 0.460 38.979 38.487 0.054 0.000 1.278 38 N HN 0.165 nan 8.380 nan 0.000 0.490 39 I N -2.296 118.261 120.570 -0.021 0.000 2.569 39 I HA 0.619 4.789 4.170 -0.000 0.000 0.296 39 I C -0.198 175.941 176.117 0.038 0.000 1.028 39 I CA -1.069 60.201 61.300 -0.050 0.000 1.082 39 I CB 2.056 39.864 38.000 -0.320 0.000 1.264 39 I HN -0.028 nan 8.210 nan 0.000 0.429 40 S N 3.931 119.729 115.700 0.163 0.000 2.489 40 S HA 0.413 4.883 4.470 -0.000 0.000 0.277 40 S C 0.469 175.299 174.600 0.382 0.000 1.230 40 S CA -0.603 57.732 58.200 0.225 0.000 1.053 40 S CB 0.377 63.703 63.200 0.210 0.000 0.955 40 S HN 0.765 nan 8.310 nan 0.000 0.488 41 R N 3.883 124.530 120.500 0.246 0.000 2.552 41 R HA 0.369 4.709 4.340 -0.000 0.000 0.314 41 R C -0.433 175.846 176.300 -0.035 0.000 1.041 41 R CA -0.134 56.033 56.100 0.113 0.000 1.076 41 R CB 0.187 30.488 30.300 0.002 0.000 1.290 41 R HN 0.464 nan 8.270 nan 0.000 0.563 42 I N 0.702 121.390 120.570 0.197 0.000 2.740 42 I HA 0.453 4.623 4.170 -0.000 0.000 0.303 42 I C -0.309 175.998 176.117 0.317 0.000 1.044 42 I CA -0.963 60.459 61.300 0.203 0.000 1.064 42 I CB 1.953 40.043 38.000 0.150 0.000 1.249 42 I HN 0.073 nan 8.210 nan 0.000 0.433 43 M N 3.546 123.315 119.600 0.282 0.000 2.484 43 M HA 0.627 5.107 4.480 -0.000 0.000 0.289 43 M C -0.879 175.500 176.300 0.131 0.000 1.206 43 M CA -0.664 54.760 55.300 0.207 0.000 0.892 43 M CB 2.321 35.042 32.600 0.202 0.000 1.712 43 M HN 0.728 nan 8.290 nan 0.000 0.462 44 R N 2.553 123.104 120.500 0.084 0.000 2.198 44 R HA 0.653 4.993 4.340 -0.000 0.000 0.339 44 R C -1.499 174.823 176.300 0.036 0.000 1.020 44 R CA -0.488 55.651 56.100 0.065 0.000 0.864 44 R CB 0.229 30.562 30.300 0.055 0.000 1.105 44 R HN 0.563 nan 8.270 nan 0.000 0.463 45 V N 5.974 125.910 119.914 0.036 0.000 2.304 45 V HA 0.201 4.321 4.120 -0.000 0.000 0.269 45 V C 0.580 176.684 176.094 0.017 0.000 1.036 45 V CA -0.095 62.207 62.300 0.003 0.000 0.840 45 V CB -0.673 31.145 31.823 -0.007 0.000 1.036 45 V HN 1.263 nan 8.190 nan 0.000 0.466 46 N N 3.646 122.354 118.700 0.013 0.000 5.946 46 N HA -0.291 4.449 4.740 -0.000 0.000 0.386 46 N C 0.342 175.872 175.510 0.034 0.000 0.982 46 N CA 0.559 53.623 53.050 0.023 0.000 2.306 46 N CB -0.202 38.304 38.487 0.032 0.000 0.648 46 N HN 0.476 nan 8.380 nan 0.000 0.645 47 N N -0.276 118.443 118.700 0.032 0.000 2.430 47 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 47 N C 1.138 176.683 175.510 0.059 0.000 1.032 47 N CA 1.887 54.962 53.050 0.042 0.000 0.893 47 N CB -0.384 38.123 38.487 0.033 0.000 0.957 47 N HN 0.644 nan 8.380 nan 0.000 0.442 48 S N -1.648 114.086 115.700 0.057 0.000 2.603 48 S HA 0.115 4.585 4.470 -0.000 0.000 0.232 48 S C 0.512 175.161 174.600 0.081 0.000 1.016 48 S CA -0.485 57.760 58.200 0.075 0.000 0.976 48 S CB 0.362 63.589 63.200 0.045 0.000 0.921 48 S HN 0.218 nan 8.310 nan 0.000 0.516 49 T N 0.477 115.074 114.554 0.072 0.000 2.952 49 T HA 0.727 5.077 4.350 -0.000 0.000 0.305 49 T C -0.742 174.009 174.700 0.086 0.000 1.064 49 T CA -0.918 61.230 62.100 0.081 0.000 1.008 49 T CB 1.758 70.656 68.868 0.048 0.000 1.078 49 T HN 0.426 nan 8.240 nan 0.000 0.459 50 M N 2.380 122.046 119.600 0.110 0.000 2.658 50 M HA 0.924 5.404 4.480 -0.000 0.000 0.295 50 M C -2.008 174.371 176.300 0.131 0.000 1.248 50 M CA -1.307 54.060 55.300 0.113 0.000 0.843 50 M CB 2.221 34.889 32.600 0.114 0.000 1.749 50 M HN 0.628 nan 8.290 nan 0.000 0.464 51 L N 0.826 122.136 121.223 0.145 0.000 2.422 51 L HA 0.982 5.322 4.340 -0.000 0.000 0.264 51 L C -1.113 175.850 176.870 0.154 0.000 0.984 51 L CA 0.102 55.040 54.840 0.162 0.000 0.819 51 L CB 2.505 44.681 42.059 0.195 0.000 1.330 51 L HN 0.941 nan 8.230 nan 0.000 0.410 52 G N 2.852 111.703 108.800 0.085 0.000 2.590 52 G HA2 0.800 4.760 3.960 -0.000 0.000 0.310 52 G HA3 0.800 4.760 3.960 -0.000 0.000 0.310 52 G C -1.709 173.123 174.900 -0.114 0.000 1.347 52 G CA -0.190 44.902 45.100 -0.013 0.000 0.963 52 G HN 0.954 nan 8.290 nan 0.000 0.494 53 A N 1.659 124.257 122.820 -0.371 0.000 2.355 53 A HA 0.863 5.183 4.320 -0.000 0.000 0.317 53 A C 0.053 177.495 177.584 -0.235 0.000 1.094 53 A CA -0.512 51.308 52.037 -0.363 0.000 0.764 53 A CB 1.804 20.435 19.000 -0.615 0.000 1.230 53 A HN 0.718 nan 8.150 nan 0.000 0.448 54 S N 0.108 115.760 115.700 -0.081 0.000 2.651 54 S HA 0.891 5.361 4.470 -0.000 0.000 0.291 54 S C 0.615 175.263 174.600 0.080 0.000 1.141 54 S CA 0.595 58.804 58.200 0.015 0.000 1.027 54 S CB 1.463 64.687 63.200 0.040 0.000 1.043 54 S HN 2.400 nan 8.310 nan 0.000 0.530 55 G N 1.875 110.770 108.800 0.158 0.000 2.451 55 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.208 55 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.208 55 G C -0.890 174.175 174.900 0.274 0.000 1.248 55 G CA -0.391 44.864 45.100 0.258 0.000 0.989 55 G HN 0.765 nan 8.290 nan 0.000 0.559 56 D N -0.396 120.194 120.400 0.316 0.000 2.389 56 D HA 0.322 4.962 4.640 -0.000 0.000 0.263 56 D C 1.197 177.684 176.300 0.312 0.000 1.255 56 D CA 0.152 54.313 54.000 0.267 0.000 0.914 56 D CB 0.144 41.081 40.800 0.227 0.000 1.116 56 D HN 0.521 nan 8.370 nan 0.000 0.502 57 Y N 4.223 124.640 120.300 0.196 0.000 2.207 57 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 57 Y C 2.068 178.108 175.900 0.234 0.000 1.156 57 Y CA 1.740 59.983 58.100 0.238 0.000 1.182 57 Y CB -0.248 38.320 38.460 0.180 0.000 0.979 57 Y HN 0.575 nan 8.280 nan 0.000 0.521 58 A N -0.146 122.796 122.820 0.203 0.000 1.902 58 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 58 A C 2.008 179.639 177.584 0.078 0.000 1.181 58 A CA 1.993 54.086 52.037 0.092 0.000 0.623 58 A CB -0.750 18.310 19.000 0.101 0.000 0.818 58 A HN 0.474 nan 8.150 nan 0.000 0.443 59 D N -1.030 119.455 120.400 0.142 0.000 2.117 59 D HA -0.129 4.510 4.640 -0.000 0.000 0.197 59 D C 1.624 178.043 176.300 0.198 0.000 0.987 59 D CA 1.257 55.367 54.000 0.184 0.000 0.829 59 D CB -0.516 40.408 40.800 0.208 0.000 0.961 59 D HN 0.439 nan 8.370 nan 0.000 0.460 60 F N 2.001 121.954 119.950 0.004 0.000 2.126 60 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 60 F C 2.248 177.960 175.800 -0.148 0.000 1.096 60 F CA 1.548 59.506 58.000 -0.070 0.000 1.255 60 F CB -0.392 38.531 39.000 -0.128 0.000 0.997 60 F HN -0.065 nan 8.300 nan 0.000 0.479 61 Q N -1.362 118.174 119.800 -0.440 0.000 2.124 61 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 61 Q C 2.096 177.930 176.000 -0.277 0.000 0.977 61 Q CA 1.887 57.391 55.803 -0.499 0.000 0.850 61 Q CB -0.710 27.830 28.738 -0.330 0.000 0.901 61 Q HN 0.626 nan 8.270 nan 0.000 0.429 62 Y N 1.389 121.565 120.300 -0.208 0.000 2.114 62 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 62 Y C 1.855 177.693 175.900 -0.103 0.000 1.143 62 Y CA 1.363 59.395 58.100 -0.112 0.000 1.135 62 Y CB -0.387 38.048 38.460 -0.042 0.000 0.980 62 Y HN -0.005 nan 8.280 nan 0.000 0.499 63 L N 0.336 121.428 121.223 -0.220 0.000 2.079 63 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 63 L C 2.609 179.309 176.870 -0.285 0.000 1.081 63 L CA 1.922 56.641 54.840 -0.202 0.000 0.752 63 L CB -0.566 41.508 42.059 0.026 0.000 0.896 63 L HN 0.184 nan 8.230 nan 0.000 0.433 64 K N -0.145 120.001 120.400 -0.423 0.000 2.147 64 K HA -0.243 4.077 4.320 -0.000 0.000 0.205 64 K C 2.183 178.596 176.600 -0.313 0.000 1.049 64 K CA 1.313 57.341 56.287 -0.432 0.000 0.936 64 K CB 0.037 32.133 32.500 -0.674 0.000 0.722 64 K HN 0.302 nan 8.250 nan 0.000 0.446 65 Q N 0.178 119.790 119.800 -0.314 0.000 2.020 65 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 65 Q C 1.960 177.802 176.000 -0.263 0.000 0.974 65 Q CA 1.465 57.120 55.803 -0.247 0.000 0.829 65 Q CB 0.148 28.765 28.738 -0.202 0.000 0.894 65 Q HN 0.177 nan 8.270 nan 0.000 0.433 66 V N 1.382 121.078 119.914 -0.362 0.000 2.343 66 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 66 V C 2.414 178.312 176.094 -0.328 0.000 1.051 66 V CA 1.450 63.563 62.300 -0.310 0.000 1.036 66 V CB -0.493 31.145 31.823 -0.308 0.000 0.654 66 V HN 0.396 nan 8.190 nan 0.000 0.451 67 L N 0.180 121.189 121.223 -0.358 0.000 2.131 67 L HA -0.089 4.250 4.340 -0.000 0.000 0.210 67 L C 2.549 179.247 176.870 -0.285 0.000 1.092 67 L CA 1.579 56.169 54.840 -0.417 0.000 0.759 67 L CB -0.939 40.926 42.059 -0.322 0.000 0.903 67 L HN 0.487 nan 8.230 nan 0.000 0.435 68 G N -1.420 107.250 108.800 -0.216 0.000 2.402 68 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 68 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 68 G C 1.508 176.330 174.900 -0.131 0.000 1.162 68 G CA 0.088 45.098 45.100 -0.150 0.000 0.777 68 G HN 0.197 nan 8.290 nan 0.000 0.539 69 Q N -0.063 119.650 119.800 -0.144 0.000 2.084 69 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 69 Q C 2.703 178.638 176.000 -0.109 0.000 0.978 69 Q CA 1.032 56.769 55.803 -0.110 0.000 0.844 69 Q CB -0.343 28.332 28.738 -0.105 0.000 0.898 69 Q HN 0.533 nan 8.270 nan 0.000 0.426 70 M N -0.670 118.826 119.600 -0.174 0.000 2.080 70 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 70 M C 2.229 178.514 176.300 -0.025 0.000 1.068 70 M CA 1.263 56.467 55.300 -0.159 0.000 1.109 70 M CB -0.331 32.021 32.600 -0.412 0.000 1.342 70 M HN -0.016 nan 8.290 nan 0.000 0.405 71 V N 0.594 120.476 119.914 -0.054 0.000 2.295 71 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 71 V C 2.209 178.300 176.094 -0.005 0.000 1.049 71 V CA 1.745 64.053 62.300 0.013 0.000 1.024 71 V CB -0.604 31.206 31.823 -0.022 0.000 0.648 71 V HN 0.437 nan 8.190 nan 0.000 0.447 72 I N 0.125 120.676 120.570 -0.032 0.000 2.127 72 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 72 I C 2.387 178.490 176.117 -0.024 0.000 1.075 72 I CA 1.822 63.104 61.300 -0.029 0.000 1.334 72 I CB -0.616 37.362 38.000 -0.037 0.000 1.040 72 I HN 0.322 nan 8.210 nan 0.000 0.405 73 D N 0.641 121.028 120.400 -0.023 0.000 2.126 73 D HA -0.265 4.375 4.640 -0.000 0.000 0.190 73 D C 2.023 178.310 176.300 -0.021 0.000 1.001 73 D CA 1.544 55.533 54.000 -0.018 0.000 0.841 73 D CB -0.324 40.470 40.800 -0.011 0.000 0.949 73 D HN 0.389 nan 8.370 nan 0.000 0.446 74 E N 0.458 120.647 120.200 -0.018 0.000 2.085 74 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 74 E C 1.826 178.390 176.600 -0.060 0.000 0.994 74 E CA 1.045 57.402 56.400 -0.072 0.000 0.801 74 E CB 0.087 29.699 29.700 -0.147 0.000 0.743 74 E HN 0.348 nan 8.360 nan 0.000 0.453 75 E N 0.322 120.497 120.200 -0.040 0.000 2.160 75 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 75 E C 2.227 178.809 176.600 -0.030 0.000 0.991 75 E CA 0.794 57.173 56.400 -0.034 0.000 0.810 75 E CB -0.086 29.599 29.700 -0.025 0.000 0.742 75 E HN 0.393 nan 8.360 nan 0.000 0.466 76 L N 0.595 121.802 121.223 -0.027 0.000 2.131 76 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 76 L C 2.371 179.228 176.870 -0.022 0.000 1.092 76 L CA 0.880 55.707 54.840 -0.022 0.000 0.759 76 L CB -0.464 41.583 42.059 -0.020 0.000 0.903 76 L HN 0.212 nan 8.230 nan 0.000 0.435 77 L N -0.123 121.085 121.223 -0.026 0.000 2.217 77 L HA 0.011 4.351 4.340 -0.000 0.000 0.211 77 L C 1.637 178.496 176.870 -0.018 0.000 1.107 77 L CA 0.628 55.455 54.840 -0.021 0.000 0.783 77 L CB -1.093 40.952 42.059 -0.024 0.000 0.919 77 L HN 0.458 nan 8.230 nan 0.000 0.442 78 G N 1.850 110.634 108.800 -0.026 0.000 2.449 78 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.304 78 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.304 78 G C 0.299 175.182 174.900 -0.029 0.000 0.962 78 G CA 0.873 45.955 45.100 -0.030 0.000 0.943 78 G HN 0.687 nan 8.290 nan 0.000 0.514 79 D N -1.037 119.355 120.400 -0.013 0.000 2.325 79 D HA 0.340 4.980 4.640 -0.000 0.000 0.234 79 D C 1.692 177.949 176.300 -0.071 0.000 1.122 79 D CA 0.215 54.221 54.000 0.010 0.000 0.850 79 D CB -0.527 40.330 40.800 0.094 0.000 0.921 79 D HN 1.376 nan 8.370 nan 0.000 0.513 80 G N 0.098 108.825 108.800 -0.122 0.000 2.153 80 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 80 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 80 G C -0.185 174.485 174.900 -0.385 0.000 0.994 80 G CA 0.099 45.059 45.100 -0.235 0.000 0.698 80 G HN 0.582 nan 8.290 nan 0.000 0.521 81 H N -0.041 118.970 119.070 -0.099 0.000 2.572 81 H HA 0.725 5.281 4.556 -0.000 0.000 0.359 81 H C 0.009 175.225 175.328 -0.187 0.000 1.134 81 H CA 0.218 56.185 56.048 -0.134 0.000 1.187 81 H CB 2.193 31.868 29.762 -0.146 0.000 1.597 81 H HN 0.702 nan 8.280 nan 0.000 0.524 82 S N 1.397 117.046 115.700 -0.085 0.000 2.542 82 S HA 0.276 4.746 4.470 -0.000 0.000 0.276 82 S C -1.205 173.288 174.600 -0.178 0.000 1.148 82 S CA -0.998 57.087 58.200 -0.191 0.000 0.886 82 S CB 0.682 63.825 63.200 -0.095 0.000 1.109 82 S HN 0.451 nan 8.310 nan 0.000 0.458 83 Y N 2.571 122.845 120.300 -0.043 0.000 2.810 83 Y HA 0.230 4.780 4.550 -0.000 0.000 0.332 83 Y C 1.677 177.536 175.900 -0.068 0.000 1.243 83 Y CA 0.918 58.980 58.100 -0.064 0.000 1.537 83 Y CB 0.414 38.816 38.460 -0.096 0.000 1.265 83 Y HN 0.909 nan 8.280 nan 0.000 0.572 84 S N 2.949 118.699 115.700 0.084 0.000 2.730 84 S HA 0.378 4.848 4.470 -0.000 0.000 0.284 84 S C -2.076 172.467 174.600 -0.094 0.000 1.153 84 S CA -1.472 56.714 58.200 -0.023 0.000 0.995 84 S CB 1.855 65.019 63.200 -0.060 0.000 1.058 84 S HN 0.344 nan 8.310 nan 0.000 0.552 85 P HA -0.096 nan 4.420 nan 0.000 0.215 85 P C 1.727 178.602 177.300 -0.708 0.000 1.157 85 P CA 1.029 63.916 63.100 -0.355 0.000 0.868 85 P CB -0.005 31.504 31.700 -0.318 0.000 0.788 86 R N -0.170 119.802 120.500 -0.881 0.000 2.096 86 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 86 R C 1.989 178.159 176.300 -0.216 0.000 1.127 86 R CA 1.744 57.401 56.100 -0.739 0.000 0.968 86 R CB -0.868 29.208 30.300 -0.373 0.000 0.861 86 R HN 0.075 nan 8.270 nan 0.000 0.440 87 A N 1.534 124.284 122.820 -0.118 0.000 1.858 87 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 87 A C 2.092 179.680 177.584 0.007 0.000 1.190 87 A CA 1.289 53.335 52.037 0.015 0.000 0.617 87 A CB -0.442 18.635 19.000 0.129 0.000 0.827 87 A HN 0.240 nan 8.150 nan 0.000 0.443 88 I N -0.107 120.436 120.570 -0.045 0.000 2.208 88 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 88 I C 2.380 178.564 176.117 0.113 0.000 1.097 88 I CA 1.899 63.179 61.300 -0.034 0.000 1.363 88 I CB -1.741 36.230 38.000 -0.048 0.000 1.051 88 I HN 0.587 nan 8.210 nan 0.000 0.413 89 H N 0.201 119.261 119.070 -0.018 0.000 2.423 89 H HA -0.122 4.434 4.556 -0.000 0.000 0.297 89 H C 2.374 177.745 175.328 0.072 0.000 1.075 89 H CA 1.708 57.793 56.048 0.063 0.000 1.342 89 H CB 0.455 30.285 29.762 0.113 0.000 1.395 89 H HN 0.250 nan 8.280 nan 0.000 0.530 90 S N -0.247 115.489 115.700 0.060 0.000 2.357 90 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 90 S C 2.070 176.664 174.600 -0.010 0.000 1.031 90 S CA 1.179 59.385 58.200 0.010 0.000 0.982 90 S CB -0.666 62.572 63.200 0.064 0.000 0.853 90 S HN 0.660 nan 8.310 nan 0.000 0.458 91 W N 1.556 122.781 121.300 -0.125 0.000 2.335 91 W HA -0.095 4.565 4.660 -0.000 0.000 0.311 91 W C 1.820 178.263 176.519 -0.126 0.000 1.213 91 W CA 1.312 58.578 57.345 -0.132 0.000 1.274 91 W CB -0.680 28.662 29.460 -0.197 0.000 1.148 91 W HN 0.344 nan 8.180 nan 0.000 0.498 92 L N 0.715 121.948 121.223 0.015 0.000 2.079 92 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 92 L C 2.441 179.114 176.870 -0.329 0.000 1.081 92 L CA 2.640 57.360 54.840 -0.199 0.000 0.752 92 L CB -1.193 40.884 42.059 0.030 0.000 0.896 92 L HN -0.024 nan 8.230 nan 0.000 0.433 93 T N -1.508 112.870 114.554 -0.294 0.000 2.821 93 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 93 T C 2.021 176.602 174.700 -0.198 0.000 1.046 93 T CA 0.924 62.877 62.100 -0.244 0.000 1.139 93 T CB -0.130 68.590 68.868 -0.247 0.000 0.871 93 T HN 0.108 nan 8.240 nan 0.000 0.454 94 R N 1.537 121.880 120.500 -0.260 0.000 2.066 94 R HA 0.231 4.571 4.340 -0.000 0.000 0.232 94 R C 2.642 178.778 176.300 -0.274 0.000 1.131 94 R CA 1.332 57.296 56.100 -0.225 0.000 0.955 94 R CB -1.339 28.813 30.300 -0.247 0.000 0.851 94 R HN 0.436 nan 8.270 nan 0.000 0.432 95 A N 0.632 123.116 122.820 -0.560 0.000 1.845 95 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 95 A C 2.037 179.450 177.584 -0.284 0.000 1.195 95 A CA 1.823 53.523 52.037 -0.562 0.000 0.616 95 A CB -0.431 17.935 19.000 -1.057 0.000 0.832 95 A HN 0.120 nan 8.150 nan 0.000 0.443 96 M N -1.844 117.609 119.600 -0.245 0.000 2.149 96 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 96 M C 2.139 178.387 176.300 -0.087 0.000 1.064 96 M CA 1.498 56.715 55.300 -0.140 0.000 1.102 96 M CB -1.554 30.969 32.600 -0.129 0.000 1.369 96 M HN 0.646 nan 8.290 nan 0.000 0.408 97 Y N 0.596 120.796 120.300 -0.168 0.000 2.200 97 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 97 Y C 2.891 178.727 175.900 -0.107 0.000 1.137 97 Y CA 2.020 60.046 58.100 -0.123 0.000 1.163 97 Y CB -0.327 38.065 38.460 -0.113 0.000 0.988 97 Y HN 0.283 nan 8.280 nan 0.000 0.518 98 S N 0.236 115.925 115.700 -0.019 0.000 2.359 98 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 98 S C 2.253 176.765 174.600 -0.145 0.000 1.039 98 S CA 1.463 59.620 58.200 -0.072 0.000 1.042 98 S CB -0.326 62.841 63.200 -0.055 0.000 0.915 98 S HN 0.450 nan 8.310 nan 0.000 0.439 99 R N 0.985 121.409 120.500 -0.128 0.000 2.096 99 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 99 R C 2.601 178.818 176.300 -0.139 0.000 1.127 99 R CA 1.058 57.096 56.100 -0.105 0.000 0.968 99 R CB -0.806 29.454 30.300 -0.067 0.000 0.861 99 R HN 0.491 nan 8.270 nan 0.000 0.440 100 R N 0.677 121.053 120.500 -0.206 0.000 2.115 100 R HA -0.005 4.335 4.340 -0.000 0.000 0.230 100 R C 1.481 177.618 176.300 -0.272 0.000 1.111 100 R CA 1.527 57.486 56.100 -0.234 0.000 0.976 100 R CB -0.191 29.939 30.300 -0.284 0.000 0.870 100 R HN 0.023 nan 8.270 nan 0.000 0.445 101 S N 0.582 116.059 115.700 -0.370 0.000 2.515 101 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 101 S C 1.181 175.685 174.600 -0.161 0.000 0.987 101 S CA 0.665 58.678 58.200 -0.313 0.000 0.936 101 S CB 0.125 63.089 63.200 -0.393 0.000 0.766 101 S HN 0.373 nan 8.310 nan 0.000 0.528 102 K N 0.625 120.949 120.400 -0.127 0.000 2.372 102 K HA 0.281 4.601 4.320 -0.000 0.000 0.200 102 K C 0.013 176.578 176.600 -0.059 0.000 1.022 102 K CA -0.084 56.158 56.287 -0.075 0.000 1.125 102 K CB 0.212 32.677 32.500 -0.059 0.000 0.855 102 K HN 0.063 nan 8.250 nan 0.000 0.524 103 M N 0.283 119.840 119.600 -0.072 0.000 2.856 103 M HA -0.229 4.251 4.480 -0.000 0.000 0.189 103 M C -0.475 175.817 176.300 -0.013 0.000 0.612 103 M CA 0.781 56.056 55.300 -0.042 0.000 0.673 103 M CB -2.375 30.209 32.600 -0.026 0.000 2.440 103 M HN 0.232 nan 8.290 nan 0.000 0.437 104 N N 1.060 119.748 118.700 -0.021 0.000 2.791 104 N HA 0.379 5.119 4.740 -0.000 0.000 0.265 104 N C -2.636 172.879 175.510 0.008 0.000 1.580 104 N CA -1.400 51.654 53.050 0.006 0.000 0.809 104 N CB 1.460 39.940 38.487 -0.011 0.000 1.178 104 N HN 0.140 nan 8.380 nan 0.000 0.499 105 P HA 0.103 nan 4.420 nan 0.000 0.272 105 P C -0.500 176.855 177.300 0.092 0.000 1.230 105 P CA -0.255 62.855 63.100 0.016 0.000 0.788 105 P CB 1.499 33.172 31.700 -0.045 0.000 0.949 106 L N 2.215 123.474 121.223 0.061 0.000 2.255 106 L HA 0.269 4.609 4.340 -0.000 0.000 0.289 106 L C 0.862 177.821 176.870 0.149 0.000 1.046 106 L CA -0.474 54.441 54.840 0.125 0.000 0.816 106 L CB 0.497 42.623 42.059 0.111 0.000 1.197 106 L HN 0.477 nan 8.230 nan 0.000 0.427 107 W N 6.127 127.446 121.300 0.033 0.000 1.319 107 W HA 0.112 4.772 4.660 0.000 0.000 0.506 107 W C -0.584 175.963 176.519 0.047 0.000 0.626 107 W CA 0.021 57.387 57.345 0.035 0.000 2.268 107 W CB -0.025 29.460 29.460 0.041 0.000 1.536 107 W HN 0.618 nan 8.180 nan 0.000 0.199 108 N N 1.197 119.943 118.700 0.076 0.000 2.284 108 N HA 0.351 5.091 4.740 -0.000 0.000 0.289 108 N C -1.084 174.383 175.510 -0.072 0.000 1.179 108 N CA -0.408 52.676 53.050 0.056 0.000 0.774 108 N CB 2.255 40.804 38.487 0.104 0.000 1.548 108 N HN -0.277 nan 8.380 nan 0.000 0.473 109 T N 1.367 115.870 114.554 -0.086 0.000 2.812 109 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 109 T C -0.112 174.473 174.700 -0.193 0.000 0.990 109 T CA -0.440 61.530 62.100 -0.217 0.000 0.960 109 T CB 1.137 69.904 68.868 -0.168 0.000 0.948 109 T HN 0.286 nan 8.240 nan 0.000 0.438 110 M N 2.234 121.673 119.600 -0.269 0.000 2.591 110 M HA 0.636 5.116 4.480 -0.000 0.000 0.306 110 M C -1.081 175.154 176.300 -0.109 0.000 1.190 110 M CA -1.103 54.117 55.300 -0.133 0.000 0.889 110 M CB 2.638 35.218 32.600 -0.032 0.000 1.728 110 M HN 0.220 nan 8.290 nan 0.000 0.458 111 V N 3.641 123.552 119.914 -0.006 0.000 2.409 111 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 111 V C -0.464 175.691 176.094 0.102 0.000 1.020 111 V CA -0.677 61.653 62.300 0.049 0.000 0.848 111 V CB 1.522 33.377 31.823 0.054 0.000 0.990 111 V HN 0.606 nan 8.190 nan 0.000 0.430 112 I N 4.400 125.066 120.570 0.160 0.000 2.321 112 I HA 0.513 4.683 4.170 -0.000 0.000 0.291 112 I C 0.790 177.044 176.117 0.229 0.000 0.998 112 I CA 0.196 61.633 61.300 0.228 0.000 1.227 112 I CB 1.361 39.584 38.000 0.371 0.000 1.368 112 I HN 0.705 nan 8.210 nan 0.000 0.466 113 G N 3.977 112.894 108.800 0.194 0.000 2.416 113 G HA2 0.721 4.681 3.960 -0.000 0.000 0.324 113 G HA3 0.721 4.681 3.960 -0.000 0.000 0.324 113 G C -0.353 174.673 174.900 0.210 0.000 1.194 113 G CA -0.515 44.693 45.100 0.180 0.000 0.922 113 G HN 0.824 nan 8.290 nan 0.000 0.467 114 G N -0.493 108.460 108.800 0.255 0.000 2.692 114 G HA2 0.556 4.516 3.960 -0.000 0.000 0.291 114 G HA3 0.556 4.516 3.960 -0.000 0.000 0.291 114 G C -2.365 172.684 174.900 0.249 0.000 1.423 114 G CA -0.712 44.524 45.100 0.226 0.000 0.843 114 G HN 0.677 nan 8.290 nan 0.000 0.486 115 Y N 0.139 120.468 120.300 0.047 0.000 2.361 115 Y HA 0.682 5.232 4.550 -0.000 0.000 0.328 115 Y C -0.552 175.356 175.900 0.012 0.000 1.044 115 Y CA -0.527 57.579 58.100 0.011 0.000 1.085 115 Y CB 1.893 40.333 38.460 -0.035 0.000 1.194 115 Y HN 1.159 nan 8.280 nan 0.000 0.438 116 A N 4.186 126.669 122.820 -0.562 0.000 2.512 116 A HA 0.585 4.905 4.320 -0.000 0.000 0.294 116 A C -1.106 176.237 177.584 -0.402 0.000 1.054 116 A CA -0.418 51.392 52.037 -0.378 0.000 0.756 116 A CB 0.639 19.542 19.000 -0.163 0.000 1.293 116 A HN 0.741 nan 8.150 nan 0.000 0.395 117 D N 1.441 121.646 120.400 -0.325 0.000 2.809 117 D HA -0.125 4.515 4.640 -0.000 0.000 0.234 117 D C 1.170 177.322 176.300 -0.248 0.000 1.111 117 D CA 2.840 56.713 54.000 -0.211 0.000 0.726 117 D CB -1.398 39.321 40.800 -0.136 0.000 1.089 117 D HN 2.297 nan 8.370 nan 0.000 0.436 118 G N -1.127 107.450 108.800 -0.371 0.000 2.205 118 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.269 118 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.269 118 G C 0.138 174.940 174.900 -0.162 0.000 0.977 118 G CA 0.951 45.964 45.100 -0.146 0.000 0.652 118 G HN 0.443 nan 8.290 nan 0.000 0.539 119 E N 0.231 120.200 120.200 -0.384 0.000 2.202 119 E HA 0.603 4.953 4.350 -0.000 0.000 0.272 119 E C -0.368 176.147 176.600 -0.142 0.000 0.951 119 E CA -0.450 55.858 56.400 -0.153 0.000 0.813 119 E CB 1.656 31.304 29.700 -0.087 0.000 1.151 119 E HN 0.099 nan 8.360 nan 0.000 0.398 120 S N 1.551 117.294 115.700 0.071 0.000 2.499 120 S HA 0.439 4.908 4.470 -0.000 0.000 0.279 120 S C -0.687 173.964 174.600 0.084 0.000 1.219 120 S CA -0.510 57.770 58.200 0.134 0.000 1.062 120 S CB 0.241 63.467 63.200 0.044 0.000 0.978 120 S HN 0.347 nan 8.310 nan 0.000 0.489 121 F N 3.717 123.663 119.950 -0.007 0.000 2.482 121 F HA 0.729 5.256 4.527 -0.000 0.000 0.331 121 F C -1.097 174.684 175.800 -0.032 0.000 1.115 121 F CA -0.996 56.983 58.000 -0.035 0.000 0.955 121 F CB 1.034 40.009 39.000 -0.041 0.000 1.136 121 F HN 0.380 nan 8.300 nan 0.000 0.452 122 L N 5.491 126.152 121.223 -0.937 0.000 2.541 122 L HA 0.771 5.111 4.340 -0.000 0.000 0.266 122 L C -0.924 175.479 176.870 -0.777 0.000 0.966 122 L CA -0.060 54.464 54.840 -0.526 0.000 0.871 122 L CB 1.731 43.636 42.059 -0.257 0.000 1.232 122 L HN 0.692 nan 8.230 nan 0.000 0.408 123 G N 2.578 111.120 108.800 -0.431 0.000 2.524 123 G HA2 0.473 4.433 3.960 -0.000 0.000 0.310 123 G HA3 0.473 4.433 3.960 -0.000 0.000 0.310 123 G C -2.311 172.591 174.900 0.003 0.000 1.279 123 G CA -0.511 44.354 45.100 -0.390 0.000 0.974 123 G HN 0.449 nan 8.290 nan 0.000 0.484 124 Y N 1.349 121.518 120.300 -0.217 0.000 2.387 124 Y HA 0.670 5.220 4.550 -0.000 0.000 0.336 124 Y C -0.694 175.150 175.900 -0.093 0.000 1.067 124 Y CA -0.602 57.324 58.100 -0.292 0.000 1.114 124 Y CB 2.149 40.048 38.460 -0.934 0.000 1.208 124 Y HN 0.410 nan 8.280 nan 0.000 0.458 125 V N 5.662 125.238 119.914 -0.563 0.000 2.655 125 V HA 0.224 4.344 4.120 -0.000 0.000 0.301 125 V C -0.918 174.848 176.094 -0.547 0.000 1.082 125 V CA -1.040 61.018 62.300 -0.404 0.000 0.899 125 V CB 1.640 33.319 31.823 -0.238 0.000 1.014 125 V HN 0.757 nan 8.190 nan 0.000 0.429 126 D N 2.699 122.890 120.400 -0.349 0.000 2.411 126 D HA 0.354 4.994 4.640 -0.000 0.000 0.251 126 D C 1.174 177.365 176.300 -0.183 0.000 1.201 126 D CA -0.445 53.413 54.000 -0.236 0.000 0.996 126 D CB 1.178 41.945 40.800 -0.055 0.000 1.101 126 D HN 0.652 nan 8.370 nan 0.000 0.504 127 M N -0.656 118.826 119.600 -0.197 0.000 2.541 127 M HA 0.157 4.637 4.480 -0.000 0.000 0.252 127 M C 0.685 176.881 176.300 -0.174 0.000 1.125 127 M CA 1.071 56.250 55.300 -0.202 0.000 1.091 127 M CB 0.158 32.561 32.600 -0.328 0.000 1.420 127 M HN 0.117 nan 8.290 nan 0.000 0.486 128 L N 0.699 121.840 121.223 -0.137 0.000 2.567 128 L HA 0.380 4.720 4.340 -0.000 0.000 0.225 128 L C 1.222 178.099 176.870 0.012 0.000 1.119 128 L CA 0.605 55.391 54.840 -0.089 0.000 0.871 128 L CB -0.024 41.999 42.059 -0.060 0.000 1.036 128 L HN 0.736 nan 8.230 nan 0.000 0.459 129 G N 0.385 109.194 108.800 0.015 0.000 2.144 129 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 129 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 129 G C 0.132 175.085 174.900 0.088 0.000 0.988 129 G CA -0.140 45.014 45.100 0.090 0.000 0.659 129 G HN 0.062 nan 8.290 nan 0.000 0.522 130 V N 0.829 120.802 119.914 0.098 0.000 2.508 130 V HA 0.666 4.786 4.120 -0.000 0.000 0.281 130 V C 0.727 176.948 176.094 0.211 0.000 1.041 130 V CA 0.591 62.996 62.300 0.176 0.000 1.016 130 V CB 1.093 33.061 31.823 0.242 0.000 0.984 130 V HN 1.421 nan 8.190 nan 0.000 0.478 131 A N 5.377 128.340 122.820 0.239 0.000 2.515 131 A HA 1.009 5.328 4.320 -0.000 0.000 0.298 131 A C -1.234 176.588 177.584 0.396 0.000 1.059 131 A CA -0.608 51.575 52.037 0.243 0.000 0.698 131 A CB 1.945 20.982 19.000 0.062 0.000 1.289 131 A HN 1.317 nan 8.150 nan 0.000 0.404 132 Y N -1.637 118.862 120.300 0.332 0.000 2.741 132 Y HA 0.716 5.266 4.550 -0.000 0.000 0.339 132 Y C -1.040 174.894 175.900 0.056 0.000 1.226 132 Y CA -1.020 57.181 58.100 0.168 0.000 1.072 132 Y CB 0.544 39.043 38.460 0.066 0.000 1.331 132 Y HN 0.610 nan 8.280 nan 0.000 0.453 133 E N 1.042 121.352 120.200 0.184 0.000 2.207 133 E HA 0.859 5.209 4.350 -0.000 0.000 0.270 133 E C -1.182 175.446 176.600 0.047 0.000 0.927 133 E CA -1.208 55.137 56.400 -0.092 0.000 0.799 133 E CB 2.237 31.811 29.700 -0.211 0.000 1.172 133 E HN 0.920 nan 8.360 nan 0.000 0.404 134 A N 2.446 125.228 122.820 -0.063 0.000 2.597 134 A HA 0.410 4.730 4.320 -0.000 0.000 0.292 134 A C -2.402 175.139 177.584 -0.072 0.000 1.057 134 A CA -1.028 51.000 52.037 -0.014 0.000 0.674 134 A CB 1.125 20.184 19.000 0.098 0.000 1.278 134 A HN 0.462 nan 8.150 nan 0.000 0.416 135 P HA -0.017 nan 4.420 nan 0.000 0.221 135 P C 0.475 177.762 177.300 -0.022 0.000 1.150 135 P CA 1.656 64.731 63.100 -0.041 0.000 0.800 135 P CB 0.132 31.818 31.700 -0.023 0.000 0.787 136 S N -0.847 114.846 115.700 -0.012 0.000 2.540 136 S HA 0.702 5.171 4.470 -0.000 0.000 0.275 136 S C -0.991 173.615 174.600 0.009 0.000 1.123 136 S CA -0.869 57.332 58.200 0.001 0.000 0.907 136 S CB 1.667 64.868 63.200 0.001 0.000 1.081 136 S HN -0.072 nan 8.310 nan 0.000 0.476 137 L N 1.429 122.662 121.223 0.015 0.000 2.422 137 L HA 0.901 5.241 4.340 -0.000 0.000 0.264 137 L C -0.731 176.159 176.870 0.034 0.000 0.984 137 L CA -0.930 53.930 54.840 0.033 0.000 0.819 137 L CB 2.315 44.407 42.059 0.056 0.000 1.330 137 L HN 1.030 nan 8.230 nan 0.000 0.410 138 A N 1.149 123.987 122.820 0.030 0.000 2.442 138 A HA 0.698 5.018 4.320 -0.000 0.000 0.284 138 A C -0.366 177.239 177.584 0.034 0.000 1.058 138 A CA -0.441 51.610 52.037 0.022 0.000 0.738 138 A CB 1.575 20.568 19.000 -0.013 0.000 1.242 138 A HN 0.663 nan 8.150 nan 0.000 0.421 139 T N -0.164 114.438 114.554 0.079 0.000 2.923 139 T HA 0.820 5.170 4.350 -0.000 0.000 0.281 139 T C 1.061 175.789 174.700 0.046 0.000 0.995 139 T CA 0.481 62.642 62.100 0.102 0.000 0.985 139 T CB 1.136 70.081 68.868 0.128 0.000 1.114 139 T HN 2.579 nan 8.240 nan 0.000 0.548 140 G N 0.500 109.324 108.800 0.040 0.000 2.596 140 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.295 140 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.295 140 G C 0.387 175.294 174.900 0.013 0.000 1.240 140 G CA 0.805 45.940 45.100 0.058 0.000 0.985 140 G HN 0.887 nan 8.290 nan 0.000 0.555 141 Y N 1.841 122.225 120.300 0.139 0.000 2.352 141 Y HA 0.083 4.633 4.550 -0.000 0.000 0.292 141 Y C 3.107 179.073 175.900 0.109 0.000 1.136 141 Y CA 2.045 60.278 58.100 0.222 0.000 1.227 141 Y CB -0.501 38.076 38.460 0.195 0.000 0.991 141 Y HN 0.642 nan 8.280 nan 0.000 0.545 142 G N -0.306 108.598 108.800 0.173 0.000 2.485 142 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.221 142 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.221 142 G C 1.782 176.671 174.900 -0.018 0.000 1.115 142 G CA 0.904 46.051 45.100 0.079 0.000 0.751 142 G HN 0.466 nan 8.290 nan 0.000 0.567 143 A N -0.767 121.948 122.820 -0.175 0.000 2.168 143 A HA 0.284 4.604 4.320 -0.000 0.000 0.215 143 A C 1.837 179.180 177.584 -0.401 0.000 1.152 143 A CA 0.874 52.703 52.037 -0.348 0.000 0.716 143 A CB -0.254 18.424 19.000 -0.537 0.000 0.794 143 A HN 0.525 nan 8.150 nan 0.000 0.465 144 Y N -1.955 118.372 120.300 0.045 0.000 2.535 144 Y HA 0.318 4.868 4.550 -0.000 0.000 0.264 144 Y C 1.798 177.741 175.900 0.073 0.000 1.087 144 Y CA 0.067 58.197 58.100 0.051 0.000 1.285 144 Y CB 0.338 38.836 38.460 0.063 0.000 1.200 144 Y HN 0.129 nan 8.280 nan 0.000 0.514 145 L N -1.476 119.881 121.223 0.223 0.000 2.467 145 L HA 0.270 4.610 4.340 -0.000 0.000 0.213 145 L C 2.294 179.213 176.870 0.082 0.000 1.053 145 L CA 0.778 55.711 54.840 0.155 0.000 0.847 145 L CB -0.170 41.993 42.059 0.174 0.000 1.075 145 L HN 0.118 nan 8.230 nan 0.000 0.479 146 A N -0.369 122.485 122.820 0.057 0.000 1.871 146 A HA -0.141 4.179 4.320 -0.000 0.000 0.211 146 A C 2.080 179.667 177.584 0.006 0.000 1.207 146 A CA 0.877 52.925 52.037 0.019 0.000 0.620 146 A CB -0.414 18.589 19.000 0.004 0.000 0.860 146 A HN 0.280 nan 8.150 nan 0.000 0.450 147 Q N 0.417 120.213 119.800 -0.007 0.000 2.197 147 Q HA -0.111 4.229 4.340 -0.000 0.000 0.207 147 Q C -1.001 174.994 176.000 -0.008 0.000 0.984 147 Q CA 2.411 58.203 55.803 -0.019 0.000 0.869 147 Q CB -1.113 27.595 28.738 -0.050 0.000 0.906 147 Q HN 0.474 nan 8.270 nan 0.000 0.426 148 P HA -0.081 nan 4.420 nan 0.000 0.220 148 P C 0.766 178.072 177.300 0.010 0.000 1.152 148 P CA 0.967 64.075 63.100 0.013 0.000 0.812 148 P CB 0.022 31.743 31.700 0.034 0.000 0.792 149 L N -1.462 119.767 121.223 0.011 0.000 2.023 149 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 149 L C 2.415 179.286 176.870 0.001 0.000 1.073 149 L CA 1.297 56.141 54.840 0.007 0.000 0.745 149 L CB -1.142 40.920 42.059 0.005 0.000 0.900 149 L HN -0.060 nan 8.230 nan 0.000 0.435 150 L N -0.413 120.809 121.223 -0.002 0.000 2.013 150 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 150 L C 2.906 179.775 176.870 -0.002 0.000 1.073 150 L CA 1.531 56.370 54.840 -0.002 0.000 0.753 150 L CB -0.585 41.472 42.059 -0.003 0.000 0.890 150 L HN 0.228 nan 8.230 nan 0.000 0.432 151 R N -0.283 120.214 120.500 -0.006 0.000 2.073 151 R HA -0.205 4.134 4.340 -0.000 0.000 0.234 151 R C 2.264 178.561 176.300 -0.005 0.000 1.134 151 R CA 1.587 57.682 56.100 -0.008 0.000 0.952 151 R CB -0.443 29.848 30.300 -0.015 0.000 0.850 151 R HN 0.438 nan 8.270 nan 0.000 0.433 152 E N 0.892 121.091 120.200 -0.002 0.000 2.086 152 E HA -0.247 4.103 4.350 -0.000 0.000 0.205 152 E C 1.868 178.468 176.600 0.001 0.000 1.027 152 E CA 2.130 58.530 56.400 0.000 0.000 0.830 152 E CB -0.038 29.664 29.700 0.003 0.000 0.751 152 E HN 0.135 nan 8.360 nan 0.000 0.456 153 V N 1.397 121.312 119.914 0.001 0.000 2.295 153 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 153 V C 2.571 178.667 176.094 0.004 0.000 1.049 153 V CA 1.792 64.094 62.300 0.003 0.000 1.024 153 V CB -0.460 31.365 31.823 0.003 0.000 0.648 153 V HN 0.351 nan 8.190 nan 0.000 0.447 154 L N -0.309 120.916 121.223 0.004 0.000 2.362 154 L HA -0.115 4.225 4.340 -0.000 0.000 0.219 154 L C 2.305 179.175 176.870 0.001 0.000 1.134 154 L CA 1.171 56.014 54.840 0.005 0.000 0.807 154 L CB -0.421 41.641 42.059 0.004 0.000 0.927 154 L HN 0.407 nan 8.230 nan 0.000 0.447 155 E N 0.775 120.974 120.200 -0.002 0.000 2.502 155 E HA -0.083 4.266 4.350 -0.000 0.000 0.194 155 E C 1.714 178.314 176.600 -0.001 0.000 1.062 155 E CA 0.719 57.117 56.400 -0.003 0.000 0.867 155 E CB 0.274 29.971 29.700 -0.006 0.000 0.888 155 E HN 0.376 nan 8.360 nan 0.000 0.510 156 K N 0.549 120.949 120.400 0.001 0.000 2.477 156 K HA 0.196 4.516 4.320 -0.000 0.000 0.208 156 K C 0.304 176.907 176.600 0.005 0.000 1.117 156 K CA -0.016 56.272 56.287 0.002 0.000 1.039 156 K CB 1.008 33.509 32.500 0.002 0.000 0.937 156 K HN 0.112 nan 8.250 nan 0.000 0.570 157 Q N -0.186 119.618 119.800 0.006 0.000 4.095 157 Q HA 0.117 4.457 4.340 -0.000 0.000 0.145 157 Q C -2.540 173.468 176.000 0.014 0.000 0.849 157 Q CA -0.754 55.055 55.803 0.010 0.000 0.832 157 Q CB 1.366 30.110 28.738 0.011 0.000 1.511 157 Q HN 0.079 nan 8.270 nan 0.000 0.477 158 P HA -0.133 nan 4.420 nan 0.000 0.218 158 P C 0.257 177.573 177.300 0.026 0.000 1.146 158 P CA 1.224 64.333 63.100 0.015 0.000 0.813 158 P CB 0.090 31.796 31.700 0.010 0.000 0.778 159 V N -2.658 117.274 119.914 0.030 0.000 2.334 159 V HA 0.411 4.531 4.120 -0.000 0.000 0.281 159 V C -0.304 175.823 176.094 0.055 0.000 1.016 159 V CA -0.843 61.484 62.300 0.045 0.000 0.832 159 V CB 0.891 32.739 31.823 0.041 0.000 0.999 159 V HN -0.169 nan 8.190 nan 0.000 0.439 160 L N 4.016 125.289 121.223 0.083 0.000 2.331 160 L HA 0.790 5.130 4.340 -0.000 0.000 0.268 160 L C 0.658 177.600 176.870 0.120 0.000 1.015 160 L CA -0.553 54.335 54.840 0.080 0.000 0.807 160 L CB 2.252 44.356 42.059 0.074 0.000 1.293 160 L HN 0.862 nan 8.230 nan 0.000 0.451 161 S N -1.166 114.564 115.700 0.050 0.000 2.651 161 S HA 0.176 4.646 4.470 -0.000 0.000 0.291 161 S C 0.478 174.963 174.600 -0.193 0.000 1.141 161 S CA -0.711 57.504 58.200 0.025 0.000 1.027 161 S CB 1.874 65.067 63.200 -0.012 0.000 1.043 161 S HN 0.724 nan 8.310 nan 0.000 0.530 162 Q N 0.569 120.114 119.800 -0.425 0.000 2.217 162 Q HA -0.205 4.135 4.340 -0.000 0.000 0.209 162 Q C 1.773 177.436 176.000 -0.562 0.000 0.988 162 Q CA 2.333 57.460 55.803 -1.127 0.000 0.878 162 Q CB -0.704 27.543 28.738 -0.818 0.000 0.909 162 Q HN 1.013 nan 8.270 nan 0.000 0.424 163 T N -2.670 111.712 114.554 -0.285 0.000 2.894 163 T HA -0.042 4.308 4.350 -0.000 0.000 0.258 163 T C 1.443 176.063 174.700 -0.133 0.000 1.043 163 T CA 0.966 62.962 62.100 -0.174 0.000 1.141 163 T CB -0.233 68.573 68.868 -0.104 0.000 0.873 163 T HN 0.330 nan 8.240 nan 0.000 0.449 164 E N 1.704 121.840 120.200 -0.107 0.000 2.077 164 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 164 E C 2.601 179.160 176.600 -0.068 0.000 0.989 164 E CA 1.023 57.386 56.400 -0.063 0.000 0.800 164 E CB -0.330 29.351 29.700 -0.031 0.000 0.746 164 E HN 0.649 nan 8.360 nan 0.000 0.452 165 A N 1.628 124.384 122.820 -0.106 0.000 1.855 165 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 165 A C 2.116 179.645 177.584 -0.093 0.000 1.191 165 A CA 1.532 53.520 52.037 -0.081 0.000 0.613 165 A CB -0.523 18.421 19.000 -0.093 0.000 0.829 165 A HN 0.089 nan 8.150 nan 0.000 0.442 166 R N -0.207 120.202 120.500 -0.152 0.000 2.159 166 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 166 R C 1.858 178.124 176.300 -0.055 0.000 1.131 166 R CA 1.749 57.791 56.100 -0.097 0.000 0.982 166 R CB -0.337 29.896 30.300 -0.112 0.000 0.868 166 R HN 0.712 nan 8.270 nan 0.000 0.453 167 D N 0.270 120.636 120.400 -0.058 0.000 2.123 167 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 167 D C 1.918 178.197 176.300 -0.034 0.000 0.976 167 D CA 0.865 54.843 54.000 -0.037 0.000 0.831 167 D CB 0.023 40.801 40.800 -0.036 0.000 0.974 167 D HN 0.336 nan 8.370 nan 0.000 0.469 168 L N 0.471 121.672 121.223 -0.036 0.000 2.027 168 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 168 L C 2.781 179.623 176.870 -0.047 0.000 1.074 168 L CA 0.661 55.482 54.840 -0.032 0.000 0.745 168 L CB -0.162 41.885 42.059 -0.020 0.000 0.898 168 L HN -0.033 nan 8.230 nan 0.000 0.433 169 V N 0.365 120.247 119.914 -0.053 0.000 2.287 169 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 169 V C 2.999 179.011 176.094 -0.137 0.000 1.053 169 V CA 2.390 64.637 62.300 -0.089 0.000 1.027 169 V CB -1.153 30.627 31.823 -0.072 0.000 0.646 169 V HN 0.665 nan 8.190 nan 0.000 0.447 170 E N 0.095 120.246 120.200 -0.082 0.000 2.085 170 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 170 E C 2.181 178.733 176.600 -0.080 0.000 0.994 170 E CA 1.794 58.162 56.400 -0.054 0.000 0.801 170 E CB -0.598 29.117 29.700 0.026 0.000 0.743 170 E HN 0.683 nan 8.360 nan 0.000 0.453 171 R N -0.693 119.769 120.500 -0.064 0.000 2.081 171 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 171 R C 2.660 178.908 176.300 -0.086 0.000 1.131 171 R CA 1.518 57.581 56.100 -0.062 0.000 0.960 171 R CB -0.792 29.486 30.300 -0.037 0.000 0.856 171 R HN 0.558 nan 8.270 nan 0.000 0.436 172 C N 0.199 119.444 119.300 -0.091 0.000 2.453 172 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 172 C C 2.484 177.393 174.990 -0.136 0.000 1.262 172 C CA 0.417 59.381 59.018 -0.090 0.000 1.718 172 C CB -0.464 27.230 27.740 -0.077 0.000 2.031 172 C HN 0.470 nan 8.230 nan 0.000 0.480 173 M N 0.477 119.940 119.600 -0.228 0.000 2.530 173 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 173 M C 2.068 178.252 176.300 -0.193 0.000 1.067 173 M CA 1.163 56.269 55.300 -0.323 0.000 1.071 173 M CB -1.365 30.753 32.600 -0.803 0.000 1.405 173 M HN 0.493 nan 8.290 nan 0.000 0.478 174 R N -0.338 120.045 120.500 -0.195 0.000 2.087 174 R HA 0.008 4.348 4.340 -0.000 0.000 0.216 174 R C 2.042 178.082 176.300 -0.433 0.000 1.114 174 R CA 0.612 56.523 56.100 -0.315 0.000 1.002 174 R CB 0.178 30.287 30.300 -0.318 0.000 0.903 174 R HN 0.143 nan 8.270 nan 0.000 0.445 175 V N 1.932 121.710 119.914 -0.227 0.000 2.332 175 V HA -0.265 3.854 4.120 -0.000 0.000 0.248 175 V C 2.394 178.478 176.094 -0.017 0.000 1.055 175 V CA 1.636 63.890 62.300 -0.078 0.000 1.038 175 V CB -0.415 31.410 31.823 0.003 0.000 0.651 175 V HN 0.337 nan 8.190 nan 0.000 0.450 176 L N -1.375 119.839 121.223 -0.016 0.000 2.017 176 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 176 L C 2.515 179.431 176.870 0.077 0.000 1.073 176 L CA 2.064 56.928 54.840 0.041 0.000 0.745 176 L CB -0.700 41.382 42.059 0.037 0.000 0.894 176 L HN 0.389 nan 8.230 nan 0.000 0.432 177 Y N -0.377 119.876 120.300 -0.079 0.000 2.224 177 Y HA -0.288 4.262 4.550 -0.000 0.000 0.289 177 Y C 2.348 178.309 175.900 0.101 0.000 1.146 177 Y CA 1.296 59.388 58.100 -0.014 0.000 1.182 177 Y CB -0.500 37.917 38.460 -0.072 0.000 0.983 177 Y HN 0.119 nan 8.280 nan 0.000 0.524 178 Y N -1.086 119.188 120.300 -0.044 0.000 2.263 178 Y HA -0.146 4.404 4.550 -0.000 0.000 0.292 178 Y C 2.119 177.950 175.900 -0.114 0.000 1.130 178 Y CA 0.467 58.481 58.100 -0.143 0.000 1.179 178 Y CB 0.177 38.546 38.460 -0.151 0.000 0.998 178 Y HN -0.065 nan 8.280 nan 0.000 0.532 179 R N -0.688 119.856 120.500 0.073 0.000 2.287 179 R HA 0.045 4.385 4.340 -0.000 0.000 0.197 179 R C -0.310 175.904 176.300 -0.143 0.000 0.900 179 R CA 0.246 56.338 56.100 -0.012 0.000 1.052 179 R CB -0.241 30.074 30.300 0.025 0.000 1.117 179 R HN 0.118 nan 8.270 nan 0.000 0.568 180 D N 1.147 121.456 120.400 -0.151 0.000 2.339 180 D HA 0.185 4.825 4.640 -0.000 0.000 0.241 180 D C 0.704 176.901 176.300 -0.171 0.000 1.183 180 D CA -0.096 53.721 54.000 -0.304 0.000 0.859 180 D CB 1.533 42.261 40.800 -0.121 0.000 1.067 180 D HN 0.090 nan 8.370 nan 0.000 0.484 181 A N 4.755 127.450 122.820 -0.208 0.000 2.216 181 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 181 A C 1.539 179.120 177.584 -0.006 0.000 1.160 181 A CA 0.700 52.686 52.037 -0.084 0.000 0.725 181 A CB -0.031 18.924 19.000 -0.075 0.000 0.784 181 A HN 0.617 nan 8.150 nan 0.000 0.472 182 R N 0.136 120.646 120.500 0.015 0.000 2.652 182 R HA 0.158 4.498 4.340 -0.000 0.000 0.372 182 R C -0.005 176.379 176.300 0.139 0.000 1.104 182 R CA 0.438 56.589 56.100 0.085 0.000 1.072 182 R CB 0.476 30.837 30.300 0.101 0.000 1.367 182 R HN 0.525 nan 8.270 nan 0.000 0.577 183 S N -0.706 115.095 115.700 0.169 0.000 2.722 183 S HA 0.438 4.908 4.470 -0.000 0.000 0.292 183 S C -0.857 174.004 174.600 0.434 0.000 1.135 183 S CA -0.596 57.761 58.200 0.262 0.000 1.003 183 S CB 1.463 64.810 63.200 0.245 0.000 1.067 183 S HN 0.187 nan 8.310 nan 0.000 0.546 184 Y N 0.715 121.171 120.300 0.260 0.000 2.433 184 Y HA 0.432 4.982 4.550 -0.000 0.000 0.337 184 Y C -0.473 175.501 175.900 0.123 0.000 1.026 184 Y CA -1.214 57.028 58.100 0.237 0.000 1.037 184 Y CB 1.727 40.272 38.460 0.140 0.000 1.245 184 Y HN 0.850 nan 8.280 nan 0.000 0.443 185 N N 4.480 122.905 118.700 -0.458 0.000 3.254 185 N HA 0.133 4.873 4.740 -0.000 0.000 0.308 185 N C -0.933 174.318 175.510 -0.432 0.000 1.281 185 N CA 0.133 52.785 53.050 -0.663 0.000 1.212 185 N CB -0.252 37.355 38.487 -1.466 0.000 1.478 185 N HN 0.615 nan 8.380 nan 0.000 0.548 186 R N 2.056 122.468 120.500 -0.146 0.000 3.130 186 R HA 0.152 4.492 4.340 -0.000 0.000 0.261 186 R C -1.419 174.920 176.300 0.064 0.000 1.683 186 R CA -0.549 55.472 56.100 -0.133 0.000 1.095 186 R CB -0.262 30.020 30.300 -0.031 0.000 1.421 186 R HN 0.172 nan 8.270 nan 0.000 0.454 187 F N -0.258 119.694 119.950 0.004 0.000 2.697 187 F HA 0.673 5.199 4.527 -0.000 0.000 0.386 187 F C -0.626 175.191 175.800 0.028 0.000 1.154 187 F CA -1.124 56.894 58.000 0.031 0.000 1.108 187 F CB 1.033 40.044 39.000 0.019 0.000 1.429 187 F HN 0.193 nan 8.300 nan 0.000 0.509 188 Q N -0.516 119.511 119.800 0.378 0.000 2.451 188 Q HA 0.609 4.949 4.340 -0.000 0.000 0.281 188 Q C -1.612 174.576 176.000 0.313 0.000 1.099 188 Q CA -1.149 54.793 55.803 0.231 0.000 0.806 188 Q CB 2.695 31.527 28.738 0.157 0.000 1.419 188 Q HN 0.745 nan 8.270 nan 0.000 0.427 189 T N 0.821 115.499 114.554 0.207 0.000 2.879 189 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 189 T C -1.338 173.435 174.700 0.122 0.000 0.993 189 T CA -0.511 61.692 62.100 0.172 0.000 0.975 189 T CB 1.343 70.312 68.868 0.168 0.000 0.981 189 T HN 0.615 nan 8.240 nan 0.000 0.439 190 A N 2.887 125.778 122.820 0.117 0.000 2.337 190 A HA 0.875 5.195 4.320 -0.000 0.000 0.329 190 A C -0.083 177.576 177.584 0.125 0.000 1.146 190 A CA -0.623 51.481 52.037 0.112 0.000 0.800 190 A CB 0.962 20.030 19.000 0.113 0.000 1.220 190 A HN 0.700 nan 8.150 nan 0.000 0.472 191 T N 1.167 115.797 114.554 0.126 0.000 2.912 191 T HA 0.616 4.966 4.350 -0.000 0.000 0.299 191 T C -0.585 174.201 174.700 0.142 0.000 1.052 191 T CA -0.425 61.777 62.100 0.171 0.000 0.996 191 T CB 1.480 70.453 68.868 0.175 0.000 1.070 191 T HN 1.355 nan 8.240 nan 0.000 0.465 192 V N 0.383 120.378 119.914 0.134 0.000 2.656 192 V HA 1.013 5.133 4.120 -0.000 0.000 0.307 192 V C -0.249 175.832 176.094 -0.022 0.000 1.051 192 V CA -0.716 61.634 62.300 0.083 0.000 0.893 192 V CB 1.194 33.084 31.823 0.111 0.000 0.999 192 V HN 1.142 nan 8.190 nan 0.000 0.426 193 T N -0.347 114.185 114.554 -0.038 0.000 2.762 193 T HA 0.465 4.815 4.350 -0.000 0.000 0.301 193 T C 0.556 175.234 174.700 -0.036 0.000 1.299 193 T CA -0.193 61.761 62.100 -0.243 0.000 1.005 193 T CB 1.753 70.549 68.868 -0.119 0.000 1.377 193 T HN 0.632 nan 8.240 nan 0.000 0.504 194 E N 0.315 120.490 120.200 -0.041 0.000 2.233 194 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 194 E C 2.316 178.973 176.600 0.094 0.000 1.004 194 E CA 1.626 58.128 56.400 0.170 0.000 0.819 194 E CB -0.465 29.325 29.700 0.148 0.000 0.738 194 E HN 0.778 nan 8.360 nan 0.000 0.478 195 K N 1.396 121.824 120.400 0.048 0.000 2.296 195 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 195 K C 0.996 177.626 176.600 0.050 0.000 1.048 195 K CA 1.231 57.544 56.287 0.043 0.000 0.966 195 K CB -0.113 32.405 32.500 0.031 0.000 0.754 195 K HN 0.371 nan 8.250 nan 0.000 0.466 196 G N -2.008 106.829 108.800 0.063 0.000 2.250 196 G HA2 0.171 4.131 3.960 -0.000 0.000 0.252 196 G HA3 0.171 4.131 3.960 -0.000 0.000 0.252 196 G C -1.343 173.599 174.900 0.071 0.000 1.325 196 G CA -0.197 44.943 45.100 0.067 0.000 1.091 196 G HN 0.604 nan 8.290 nan 0.000 0.476 197 V N 1.349 121.303 119.914 0.067 0.000 2.417 197 V HA 0.697 4.817 4.120 -0.000 0.000 0.291 197 V C 0.043 176.176 176.094 0.066 0.000 1.024 197 V CA -0.271 62.073 62.300 0.073 0.000 0.861 197 V CB 1.440 33.307 31.823 0.073 0.000 0.985 197 V HN 0.800 nan 8.190 nan 0.000 0.436 198 E N 4.562 124.805 120.200 0.072 0.000 2.248 198 E HA 0.631 4.981 4.350 -0.000 0.000 0.267 198 E C -1.590 175.053 176.600 0.071 0.000 0.877 198 E CA -0.658 55.780 56.400 0.063 0.000 0.759 198 E CB 2.020 31.754 29.700 0.057 0.000 1.182 198 E HN 0.616 nan 8.360 nan 0.000 0.418 199 I N 3.274 123.883 120.570 0.065 0.000 2.406 199 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 199 I C -0.439 175.713 176.117 0.058 0.000 0.999 199 I CA -0.631 60.713 61.300 0.072 0.000 1.124 199 I CB 1.916 39.962 38.000 0.078 0.000 1.289 199 I HN 0.436 nan 8.210 nan 0.000 0.441 200 E N 4.206 124.443 120.200 0.061 0.000 2.156 200 E HA 0.374 4.724 4.350 -0.000 0.000 0.279 200 E C 0.368 176.981 176.600 0.022 0.000 0.965 200 E CA -0.535 55.888 56.400 0.038 0.000 0.789 200 E CB 1.754 31.474 29.700 0.034 0.000 1.098 200 E HN 0.783 nan 8.360 nan 0.000 0.397 201 G N 4.311 113.114 108.800 0.004 0.000 3.077 201 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.259 201 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.259 201 G C -1.968 172.899 174.900 -0.054 0.000 1.268 201 G CA -0.856 44.237 45.100 -0.012 0.000 0.944 201 G HN 0.394 nan 8.290 nan 0.000 0.632 202 P HA 0.002 nan 4.420 nan 0.000 0.253 202 P C -0.118 177.050 177.300 -0.220 0.000 1.159 202 P CA 0.820 63.850 63.100 -0.117 0.000 0.779 202 P CB 0.152 31.811 31.700 -0.067 0.000 0.745 203 L N 2.440 123.408 121.223 -0.425 0.000 2.299 203 L HA 0.663 5.003 4.340 -0.000 0.000 0.268 203 L C 0.806 177.202 176.870 -0.789 0.000 1.012 203 L CA -0.774 53.704 54.840 -0.602 0.000 0.816 203 L CB 1.638 43.244 42.059 -0.755 0.000 1.355 203 L HN 0.333 nan 8.230 nan 0.000 0.457 204 S N -1.514 113.803 115.700 -0.638 0.000 2.643 204 S HA 0.606 5.076 4.470 -0.000 0.000 0.270 204 S C -1.241 173.267 174.600 -0.153 0.000 1.166 204 S CA -0.656 57.301 58.200 -0.405 0.000 0.815 204 S CB 2.334 65.371 63.200 -0.271 0.000 1.139 204 S HN 0.607 nan 8.310 nan 0.000 0.472 205 T N 1.823 116.342 114.554 -0.057 0.000 2.900 205 T HA 0.500 4.850 4.350 -0.000 0.000 0.295 205 T C -1.224 173.467 174.700 -0.016 0.000 1.044 205 T CA -0.835 61.270 62.100 0.008 0.000 0.995 205 T CB 1.435 70.332 68.868 0.048 0.000 1.072 205 T HN 0.476 nan 8.240 nan 0.000 0.473 206 E N 2.356 122.560 120.200 0.007 0.000 2.366 206 E HA 0.362 4.712 4.350 -0.000 0.000 0.266 206 E C 0.300 176.932 176.600 0.054 0.000 1.015 206 E CA -0.107 56.314 56.400 0.035 0.000 0.906 206 E CB 0.315 30.035 29.700 0.033 0.000 0.979 206 E HN 0.650 nan 8.360 nan 0.000 0.443 207 T N 0.549 115.179 114.554 0.128 0.000 2.856 207 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 207 T C -0.399 174.362 174.700 0.102 0.000 1.008 207 T CA -1.188 61.019 62.100 0.178 0.000 0.997 207 T CB 1.251 70.361 68.868 0.404 0.000 0.992 207 T HN 0.254 nan 8.240 nan 0.000 0.454 208 N N 1.448 120.119 118.700 -0.047 0.000 2.476 208 N HA 0.349 5.089 4.740 -0.000 0.000 0.257 208 N C -1.295 173.960 175.510 -0.424 0.000 0.970 208 N CA -1.036 51.941 53.050 -0.121 0.000 0.938 208 N CB 0.760 39.219 38.487 -0.045 0.000 1.144 208 N HN 0.829 nan 8.380 nan 0.000 0.500 209 W N 1.835 123.136 121.300 0.002 0.000 3.015 209 W HA 0.330 4.990 4.660 0.000 0.000 0.429 209 W C 0.638 177.112 176.519 -0.076 0.000 0.976 209 W CA -0.526 56.776 57.345 -0.073 0.000 2.086 209 W CB 0.635 30.061 29.460 -0.057 0.000 1.125 209 W HN 0.470 nan 8.180 nan 0.000 0.721 210 D N 1.029 121.486 120.400 0.095 0.000 2.350 210 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 210 D C 2.076 178.422 176.300 0.076 0.000 0.968 210 D CA 1.080 55.154 54.000 0.124 0.000 0.894 210 D CB -0.019 40.846 40.800 0.107 0.000 0.909 210 D HN 0.413 nan 8.370 nan 0.000 0.520 211 I N -2.054 118.520 120.570 0.006 0.000 2.928 211 I HA 0.041 4.211 4.170 -0.000 0.000 0.266 211 I C 2.236 178.348 176.117 -0.007 0.000 1.234 211 I CA 0.314 61.610 61.300 -0.007 0.000 1.483 211 I CB -0.271 37.695 38.000 -0.057 0.000 1.097 211 I HN -0.216 nan 8.210 nan 0.000 0.455 212 A N 1.477 124.275 122.820 -0.036 0.000 1.978 212 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 212 A C 1.861 179.344 177.584 -0.167 0.000 1.170 212 A CA 1.443 53.410 52.037 -0.118 0.000 0.636 212 A CB -1.062 17.819 19.000 -0.198 0.000 0.810 212 A HN 0.613 nan 8.150 nan 0.000 0.448 213 H N -1.210 117.884 119.070 0.040 0.000 2.607 213 H HA 0.251 4.807 4.556 -0.000 0.000 0.288 213 H C 0.371 175.709 175.328 0.016 0.000 1.058 213 H CA 0.387 56.450 56.048 0.025 0.000 1.178 213 H CB -0.223 29.554 29.762 0.026 0.000 1.340 213 H HN 0.521 nan 8.280 nan 0.000 0.591 214 M N 0.197 119.847 119.600 0.084 0.000 2.778 214 M HA 0.178 4.658 4.480 -0.000 0.000 0.359 214 M C 1.179 177.497 176.300 0.031 0.000 1.216 214 M CA -0.117 55.216 55.300 0.054 0.000 0.935 214 M CB 0.748 33.369 32.600 0.035 0.000 1.330 214 M HN 0.101 nan 8.290 nan 0.000 0.516 215 I N 0.684 121.274 120.570 0.033 0.000 2.045 215 I HA -0.285 3.885 4.170 -0.000 0.000 0.233 215 I C 2.878 179.005 176.117 0.017 0.000 1.048 215 I CA 2.104 63.416 61.300 0.019 0.000 1.313 215 I CB -0.703 37.309 38.000 0.020 0.000 1.043 215 I HN 0.552 nan 8.210 nan 0.000 0.393 216 S N 0.853 116.566 115.700 0.022 0.000 2.354 216 S HA -0.029 4.441 4.470 -0.000 0.000 0.219 216 S C 1.613 176.222 174.600 0.014 0.000 1.035 216 S CA 1.410 59.620 58.200 0.016 0.000 1.037 216 S CB -1.510 61.701 63.200 0.018 0.000 0.956 216 S HN 0.487 nan 8.310 nan 0.000 0.428 217 G N 0.000 108.811 108.800 0.018 0.000 5.446 217 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 217 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 217 G CA 0.000 45.109 45.100 0.014 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925