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 1igj_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGPEL VKPGASVRMS cKSSGYIFTD FYMNWVRQSH GKSLDYIGYI DATA SEQUENCE PYSGVTGYNQ KFKGKATLTV DKSSSTAYME LTSEDSAVYY cAGSSGNKMD DATA SEQUENCE YWGHGASVTV SSAKTTAPSV YPLAPVCGDX XTTGSSVTLG cLVKGYFPEP DATA SEQUENCE VTLXTWXXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVTSSXTWPX DATA SEQUENCE SQSITXcNVA HPASSTKVDK KIXXEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.680 176.094 -0.691 0.000 1.182 2 V CA 0.000 61.855 62.300 -0.742 0.000 1.235 2 V CB 0.000 31.232 31.823 -0.985 0.000 1.184 3 Q N 4.835 124.395 119.800 -0.399 0.000 2.565 3 Q HA 0.798 5.147 4.340 0.015 0.000 0.294 3 Q C -2.127 173.892 176.000 0.032 0.000 1.005 3 Q CA -0.901 54.794 55.803 -0.181 0.000 0.771 3 Q CB 2.987 31.674 28.738 -0.085 0.000 1.486 3 Q HN 0.583 nan 8.270 nan 0.000 0.422 4 L N 1.245 122.493 121.223 0.043 0.000 2.329 4 L HA 0.440 4.789 4.340 0.015 0.000 0.279 4 L C -0.095 176.791 176.870 0.028 0.000 1.014 4 L CA -0.669 54.195 54.840 0.040 0.000 0.814 4 L CB 1.905 43.948 42.059 -0.027 0.000 1.257 4 L HN 0.447 nan 8.230 nan 0.000 0.424 5 Q N 3.476 123.297 119.800 0.035 0.000 2.257 5 Q HA 0.386 4.734 4.340 0.015 0.000 0.255 5 Q C -1.009 175.024 176.000 0.056 0.000 0.920 5 Q CA -0.265 55.574 55.803 0.061 0.000 0.927 5 Q CB 2.533 31.303 28.738 0.053 0.000 1.229 5 Q HN 0.538 nan 8.270 nan 0.000 0.433 6 Q N 0.641 120.496 119.800 0.092 0.000 2.351 6 Q HA 0.398 4.746 4.340 0.015 0.000 0.273 6 Q C -0.500 175.583 176.000 0.138 0.000 1.077 6 Q CA -0.493 55.368 55.803 0.097 0.000 0.843 6 Q CB 1.742 30.542 28.738 0.104 0.000 1.367 6 Q HN 0.779 nan 8.270 nan 0.000 0.449 7 S N 0.235 116.043 115.700 0.179 0.000 2.572 7 S HA 0.226 4.705 4.470 0.015 0.000 0.267 7 S C 0.579 175.266 174.600 0.144 0.000 1.361 7 S CA -0.423 57.883 58.200 0.177 0.000 1.009 7 S CB 0.222 63.560 63.200 0.231 0.000 0.888 7 S HN 0.732 nan 8.310 nan 0.000 0.553 8 G N 1.143 110.011 108.800 0.113 0.000 2.614 8 G HA2 0.404 4.372 3.960 0.015 0.000 0.239 8 G HA3 0.404 4.372 3.960 0.015 0.000 0.239 8 G C -2.454 172.505 174.900 0.099 0.000 1.240 8 G CA -1.210 43.944 45.100 0.090 0.000 0.842 8 G HN 0.600 nan 8.290 nan 0.000 0.584 9 P HA 0.151 nan 4.420 nan 0.000 0.271 9 P C -0.653 176.691 177.300 0.073 0.000 1.216 9 P CA 0.264 63.417 63.100 0.088 0.000 0.776 9 P CB 0.962 32.708 31.700 0.077 0.000 0.881 10 E N 2.914 123.159 120.200 0.076 0.000 2.278 10 E HA 0.426 4.785 4.350 0.015 0.000 0.272 10 E C -0.996 175.653 176.600 0.081 0.000 0.890 10 E CA -0.976 55.463 56.400 0.065 0.000 0.770 10 E CB 1.305 31.032 29.700 0.045 0.000 1.212 10 E HN 0.310 nan 8.360 nan 0.000 0.415 11 L N 2.323 123.605 121.223 0.098 0.000 2.292 11 L HA 0.493 4.842 4.340 0.015 0.000 0.284 11 L C 0.005 176.952 176.870 0.128 0.000 1.065 11 L CA -0.975 53.955 54.840 0.151 0.000 0.806 11 L CB 1.318 43.500 42.059 0.205 0.000 1.175 11 L HN 0.480 nan 8.230 nan 0.000 0.431 12 V N 0.314 120.297 119.914 0.115 0.000 2.914 12 V HA 0.652 4.781 4.120 0.015 0.000 0.314 12 V C -0.647 175.475 176.094 0.046 0.000 1.084 12 V CA -1.256 61.083 62.300 0.064 0.000 0.963 12 V CB 1.761 33.603 31.823 0.031 0.000 1.025 12 V HN 0.715 nan 8.190 nan 0.000 0.432 13 K N 2.378 122.788 120.400 0.016 0.000 2.205 13 K HA 0.663 4.992 4.320 0.015 0.000 0.279 13 K C -2.861 173.729 176.600 -0.016 0.000 1.027 13 K CA -1.723 54.555 56.287 -0.014 0.000 0.932 13 K CB 0.237 32.724 32.500 -0.022 0.000 1.032 13 K HN 0.468 nan 8.250 nan 0.000 0.466 14 P HA -0.047 nan 4.420 nan 0.000 0.261 14 P C 0.652 177.939 177.300 -0.022 0.000 1.165 14 P CA 1.703 64.790 63.100 -0.021 0.000 0.759 14 P CB 0.532 32.214 31.700 -0.029 0.000 0.772 15 G N 1.571 110.359 108.800 -0.019 0.000 2.232 15 G HA2 -0.161 3.808 3.960 0.015 0.000 0.226 15 G HA3 -0.161 3.808 3.960 0.015 0.000 0.226 15 G C 0.534 175.420 174.900 -0.022 0.000 0.996 15 G CA -0.002 45.085 45.100 -0.021 0.000 0.626 15 G HN 0.831 nan 8.290 nan 0.000 0.509 16 A N -0.039 122.769 122.820 -0.020 0.000 2.346 16 A HA 0.689 5.018 4.320 0.015 0.000 0.255 16 A C 0.671 178.236 177.584 -0.032 0.000 1.113 16 A CA 1.146 53.168 52.037 -0.024 0.000 0.798 16 A CB 0.413 19.403 19.000 -0.017 0.000 1.073 16 A HN 1.181 nan 8.150 nan 0.000 0.502 17 S N -0.503 115.173 115.700 -0.040 0.000 2.718 17 S HA 0.437 4.915 4.470 0.015 0.000 0.294 17 S C -0.649 173.914 174.600 -0.063 0.000 1.157 17 S CA -0.425 57.743 58.200 -0.054 0.000 1.121 17 S CB 1.005 64.173 63.200 -0.053 0.000 1.015 17 S HN 0.728 nan 8.310 nan 0.000 0.479 18 V N 3.371 123.239 119.914 -0.077 0.000 2.837 18 V HA 0.643 4.771 4.120 0.015 0.000 0.310 18 V C -0.207 175.818 176.094 -0.114 0.000 1.059 18 V CA -0.792 61.458 62.300 -0.083 0.000 1.004 18 V CB 1.782 33.557 31.823 -0.080 0.000 1.045 18 V HN 0.800 nan 8.190 nan 0.000 0.465 19 R N 4.912 125.347 120.500 -0.108 0.000 2.500 19 R HA 0.542 4.891 4.340 0.015 0.000 0.299 19 R C -0.854 175.399 176.300 -0.078 0.000 1.038 19 R CA -0.451 55.572 56.100 -0.128 0.000 0.903 19 R CB 1.366 31.572 30.300 -0.156 0.000 1.177 19 R HN 0.764 nan 8.270 nan 0.000 0.455 20 M N 1.213 120.759 119.600 -0.090 0.000 2.513 20 M HA 0.469 4.958 4.480 0.015 0.000 0.291 20 M C 0.152 176.612 176.300 0.267 0.000 1.190 20 M CA -0.821 54.507 55.300 0.047 0.000 0.960 20 M CB 1.897 34.479 32.600 -0.030 0.000 1.517 20 M HN 0.588 nan 8.290 nan 0.000 0.499 21 S N -0.555 115.409 115.700 0.439 0.000 2.595 21 S HA 0.725 5.203 4.470 0.015 0.000 0.281 21 S C -1.371 173.475 174.600 0.409 0.000 1.117 21 S CA -0.870 57.602 58.200 0.453 0.000 0.873 21 S CB 2.032 65.433 63.200 0.335 0.000 1.108 21 S HN 0.876 nan 8.310 nan 0.000 0.477 22 c N 1.761 120.499 118.600 0.232 0.000 2.607 22 c HA 0.675 5.254 4.570 0.015 0.000 0.350 22 c C -0.975 173.124 174.090 0.014 0.000 1.101 22 c CA -0.410 55.955 56.329 0.061 0.000 1.282 22 c CB 0.650 43.127 42.510 -0.056 0.000 1.825 22 c HN 1.046 nan 8.230 nan 0.000 0.460 23 K N 3.836 124.249 120.400 0.021 0.000 2.367 23 K HA 0.410 4.739 4.320 0.015 0.000 0.263 23 K C -0.078 176.541 176.600 0.032 0.000 1.000 23 K CA -0.052 56.244 56.287 0.015 0.000 0.891 23 K CB 0.965 33.481 32.500 0.027 0.000 1.117 23 K HN 0.731 nan 8.250 nan 0.000 0.443 24 S N 2.292 118.024 115.700 0.053 0.000 3.900 24 S HA 0.021 4.500 4.470 0.015 0.000 0.248 24 S C -0.209 174.500 174.600 0.181 0.000 1.310 24 S CA -0.413 57.887 58.200 0.167 0.000 0.915 24 S CB -0.062 63.224 63.200 0.144 0.000 1.588 24 S HN 0.525 nan 8.310 nan 0.000 0.472 25 S N 2.785 118.515 115.700 0.051 0.000 3.205 25 S HA 0.202 4.681 4.470 0.015 0.000 0.381 25 S C 1.525 175.970 174.600 -0.258 0.000 1.122 25 S CA 0.337 58.485 58.200 -0.085 0.000 1.485 25 S CB -0.782 62.362 63.200 -0.093 0.000 1.058 25 S HN 1.094 nan 8.310 nan 0.000 0.570 26 G N 2.352 111.043 108.800 -0.181 0.000 2.198 26 G HA2 -0.312 3.657 3.960 0.015 0.000 0.260 26 G HA3 -0.312 3.657 3.960 0.015 0.000 0.260 26 G C -0.204 174.501 174.900 -0.324 0.000 1.025 26 G CA -0.270 44.694 45.100 -0.225 0.000 0.769 26 G HN 0.726 nan 8.290 nan 0.000 0.507 27 Y N -0.198 119.959 120.300 -0.238 0.000 2.644 27 Y HA 0.417 4.975 4.550 0.014 0.000 0.354 27 Y C 1.563 177.427 175.900 -0.059 0.000 1.166 27 Y CA -0.331 57.578 58.100 -0.318 0.000 1.591 27 Y CB -0.055 37.943 38.460 -0.769 0.000 1.346 27 Y HN 0.438 nan 8.280 nan 0.000 0.497 28 I N 1.173 121.700 120.570 -0.071 0.000 3.437 28 I HA -0.159 4.020 4.170 0.015 0.000 0.274 28 I C 1.066 176.952 176.117 -0.384 0.000 1.215 28 I CA -0.169 61.044 61.300 -0.145 0.000 1.215 28 I CB 0.390 38.282 38.000 -0.181 0.000 1.441 28 I HN 0.515 nan 8.210 nan 0.000 0.677 29 F N 1.441 121.089 119.950 -0.503 0.000 2.038 29 F HA -0.350 4.186 4.527 0.015 0.000 0.278 29 F C 1.619 176.852 175.800 -0.945 0.000 1.040 29 F CA 1.591 59.113 58.000 -0.796 0.000 1.351 29 F CB -2.354 36.454 39.000 -0.320 0.000 0.986 29 F HN 0.417 nan 8.300 nan 0.000 0.484 30 T N 2.575 116.940 114.554 -0.314 0.000 2.591 30 T HA -0.141 4.218 4.350 0.015 0.000 0.245 30 T C 0.080 174.785 174.700 0.008 0.000 1.031 30 T CA 0.266 62.310 62.100 -0.093 0.000 1.187 30 T CB -0.240 68.632 68.868 0.006 0.000 1.014 30 T HN 0.124 nan 8.240 nan 0.000 0.488 31 D N 4.089 124.552 120.400 0.105 0.000 2.470 31 D HA 0.198 4.847 4.640 0.015 0.000 0.226 31 D C -0.091 176.406 176.300 0.329 0.000 1.196 31 D CA -0.033 54.104 54.000 0.228 0.000 0.979 31 D CB 0.046 40.946 40.800 0.167 0.000 1.059 31 D HN 0.454 nan 8.370 nan 0.000 0.515 32 F N 2.222 122.279 119.950 0.179 0.000 2.480 32 F HA 0.486 5.021 4.527 0.014 0.000 0.329 32 F C -1.590 174.256 175.800 0.077 0.000 1.091 32 F CA -1.087 57.008 58.000 0.159 0.000 0.972 32 F CB 0.932 39.997 39.000 0.109 0.000 1.150 32 F HN -0.023 nan 8.300 nan 0.000 0.467 33 Y N 4.695 124.624 120.300 -0.617 0.000 2.420 33 Y HA 0.586 5.145 4.550 0.014 0.000 0.334 33 Y C -0.086 175.243 175.900 -0.951 0.000 1.094 33 Y CA -0.795 56.970 58.100 -0.557 0.000 1.126 33 Y CB 1.972 40.247 38.460 -0.308 0.000 1.217 33 Y HN 0.736 nan 8.280 nan 0.000 0.462 34 M N 2.535 121.802 119.600 -0.556 0.000 2.472 34 M HA 0.414 4.903 4.480 0.015 0.000 0.331 34 M C -1.422 174.750 176.300 -0.214 0.000 1.170 34 M CA -0.096 54.909 55.300 -0.493 0.000 1.009 34 M CB 0.879 33.280 32.600 -0.331 0.000 1.672 34 M HN 0.717 nan 8.290 nan 0.000 0.453 35 N N 1.816 120.340 118.700 -0.293 0.000 2.235 35 N HA 0.549 5.298 4.740 0.015 0.000 0.293 35 N C -2.175 173.137 175.510 -0.330 0.000 1.083 35 N CA -0.553 52.360 53.050 -0.228 0.000 0.801 35 N CB 1.431 39.800 38.487 -0.196 0.000 1.559 35 N HN 0.474 nan 8.380 nan 0.000 0.472 36 W N 1.327 122.416 121.300 -0.353 0.000 2.600 36 W HA 0.667 5.336 4.660 0.014 0.000 0.325 36 W C -0.859 175.507 176.519 -0.256 0.000 1.034 36 W CA -0.583 56.633 57.345 -0.216 0.000 1.226 36 W CB 1.352 30.722 29.460 -0.149 0.000 1.379 36 W HN 0.062 nan 8.180 nan 0.000 0.466 37 V N 3.571 123.585 119.914 0.166 0.000 2.864 37 V HA 0.574 4.703 4.120 0.015 0.000 0.314 37 V C -0.359 175.820 176.094 0.142 0.000 1.073 37 V CA -1.447 60.956 62.300 0.172 0.000 0.956 37 V CB 2.038 34.097 31.823 0.394 0.000 1.023 37 V HN 0.471 nan 8.190 nan 0.000 0.435 38 R N 2.275 122.767 120.500 -0.014 0.000 2.514 38 R HA 0.567 4.916 4.340 0.015 0.000 0.301 38 R C -0.907 175.274 176.300 -0.198 0.000 0.962 38 R CA -0.527 55.380 56.100 -0.321 0.000 0.882 38 R CB 1.592 31.768 30.300 -0.207 0.000 1.143 38 R HN 0.824 nan 8.270 nan 0.000 0.452 39 Q N 2.041 121.634 119.800 -0.346 0.000 2.333 39 Q HA 0.289 4.638 4.340 0.015 0.000 0.268 39 Q C -1.315 174.504 176.000 -0.302 0.000 1.007 39 Q CA -0.520 55.167 55.803 -0.194 0.000 0.810 39 Q CB 1.890 30.563 28.738 -0.108 0.000 1.264 39 Q HN 0.607 nan 8.270 nan 0.000 0.452 40 S N 3.809 119.375 115.700 -0.222 0.000 2.409 40 S HA 0.174 4.653 4.470 0.015 0.000 0.308 40 S C -1.091 173.382 174.600 -0.212 0.000 1.080 40 S CA -0.462 57.528 58.200 -0.350 0.000 1.081 40 S CB -0.142 63.026 63.200 -0.055 0.000 1.009 40 S HN 0.788 nan 8.310 nan 0.000 0.502 41 H N 1.852 120.937 119.070 0.025 0.000 2.309 41 H HA -0.174 4.390 4.556 0.012 0.000 0.291 41 H C 1.429 176.780 175.328 0.039 0.000 0.807 41 H CA 0.887 56.958 56.048 0.039 0.000 0.956 41 H CB -1.449 28.341 29.762 0.046 0.000 1.545 41 H HN 1.069 nan 8.280 nan 0.000 0.284 42 G N 1.650 110.507 108.800 0.094 0.000 2.708 42 G HA2 -0.451 3.518 3.960 0.015 0.000 0.229 42 G HA3 -0.451 3.518 3.960 0.015 0.000 0.229 42 G C 1.100 176.028 174.900 0.047 0.000 1.236 42 G CA 1.240 46.384 45.100 0.073 0.000 0.749 42 G HN 0.839 nan 8.290 nan 0.000 0.515 43 K N -1.173 119.254 120.400 0.045 0.000 2.644 43 K HA 0.495 4.824 4.320 0.015 0.000 0.231 43 K C 0.964 177.582 176.600 0.030 0.000 1.493 43 K CA 0.408 56.715 56.287 0.034 0.000 0.836 43 K CB -0.118 32.404 32.500 0.038 0.000 1.853 43 K HN 0.276 nan 8.250 nan 0.000 0.390 44 S N 1.749 117.472 115.700 0.039 0.000 2.552 44 S HA 0.211 4.689 4.470 0.015 0.000 0.289 44 S C -0.156 174.475 174.600 0.052 0.000 1.304 44 S CA -0.336 57.894 58.200 0.049 0.000 1.063 44 S CB 0.157 63.394 63.200 0.061 0.000 0.848 44 S HN 0.200 nan 8.310 nan 0.000 0.499 45 L N 3.018 124.289 121.223 0.081 0.000 2.331 45 L HA 0.597 4.946 4.340 0.015 0.000 0.275 45 L C -0.400 176.560 176.870 0.149 0.000 1.022 45 L CA -0.513 54.397 54.840 0.116 0.000 0.812 45 L CB 1.612 43.769 42.059 0.162 0.000 1.257 45 L HN 0.541 nan 8.230 nan 0.000 0.435 46 D N -0.386 120.117 120.400 0.171 0.000 2.738 46 D HA 0.280 4.929 4.640 0.015 0.000 0.237 46 D C -1.516 174.879 176.300 0.159 0.000 1.123 46 D CA -0.393 53.744 54.000 0.228 0.000 0.856 46 D CB 1.924 42.954 40.800 0.383 0.000 1.552 46 D HN 0.298 nan 8.370 nan 0.000 0.480 47 Y N 2.413 122.723 120.300 0.017 0.000 2.365 47 Y HA 0.310 4.868 4.550 0.014 0.000 0.340 47 Y C 0.478 176.186 175.900 -0.320 0.000 1.016 47 Y CA 0.021 58.089 58.100 -0.053 0.000 1.196 47 Y CB 0.453 38.931 38.460 0.030 0.000 1.167 47 Y HN 0.505 nan 8.280 nan 0.000 0.509 48 I N 4.098 124.285 120.570 -0.638 0.000 2.339 48 I HA 0.147 4.326 4.170 0.015 0.000 0.245 48 I C 1.345 177.180 176.117 -0.469 0.000 1.096 48 I CA 1.245 62.063 61.300 -0.804 0.000 1.408 48 I CB -0.210 37.486 38.000 -0.507 0.000 1.092 48 I HN 0.811 nan 8.210 nan 0.000 0.423 49 G N -0.902 107.477 108.800 -0.703 0.000 2.335 49 G HA2 0.334 4.303 3.960 0.015 0.000 0.291 49 G HA3 0.334 4.303 3.960 0.015 0.000 0.291 49 G C -2.027 172.624 174.900 -0.414 0.000 1.261 49 G CA -0.342 44.435 45.100 -0.537 0.000 0.871 49 G HN 0.126 nan 8.290 nan 0.000 0.491 50 Y N -1.284 118.902 120.300 -0.191 0.000 2.562 50 Y HA 0.897 5.455 4.550 0.014 0.000 0.345 50 Y C -0.572 175.282 175.900 -0.076 0.000 1.045 50 Y CA -1.235 56.834 58.100 -0.051 0.000 1.028 50 Y CB 1.640 40.191 38.460 0.151 0.000 1.297 50 Y HN 0.969 nan 8.280 nan 0.000 0.463 51 I N 1.840 122.467 120.570 0.095 0.000 3.452 51 I HA 0.514 4.693 4.170 0.015 0.000 0.319 51 I C -2.345 173.665 176.117 -0.178 0.000 1.262 51 I CA -2.383 58.892 61.300 -0.042 0.000 0.958 51 I CB 2.727 40.660 38.000 -0.111 0.000 1.311 51 I HN 0.496 nan 8.210 nan 0.000 0.463 52 P HA 0.122 nan 4.420 nan 0.000 0.223 52 P C 0.607 177.741 177.300 -0.277 0.000 1.097 52 P CA 0.727 63.641 63.100 -0.311 0.000 0.977 52 P CB 0.678 32.099 31.700 -0.465 0.000 0.935 53 Y N 1.758 122.048 120.300 -0.016 0.000 2.519 53 Y HA 0.091 4.649 4.550 0.015 0.000 0.311 53 Y C 1.612 177.511 175.900 -0.002 0.000 1.207 53 Y CA 0.851 58.968 58.100 0.027 0.000 1.289 53 Y CB -0.509 38.005 38.460 0.090 0.000 1.059 53 Y HN 0.149 nan 8.280 nan 0.000 0.507 54 S N -4.626 111.103 115.700 0.048 0.000 2.391 54 S HA 0.236 4.715 4.470 0.015 0.000 0.275 54 S C 1.379 175.979 174.600 0.001 0.000 1.032 54 S CA 0.069 58.287 58.200 0.032 0.000 1.421 54 S CB -0.252 62.962 63.200 0.022 0.000 1.176 54 S HN 0.378 nan 8.310 nan 0.000 0.615 55 G N 1.518 110.288 108.800 -0.050 0.000 2.249 55 G HA2 -0.205 3.764 3.960 0.015 0.000 0.273 55 G HA3 -0.205 3.764 3.960 0.015 0.000 0.273 55 G C -0.066 174.828 174.900 -0.011 0.000 1.036 55 G CA 0.344 45.421 45.100 -0.038 0.000 0.824 55 G HN 1.107 nan 8.290 nan 0.000 0.504 56 V N 0.592 120.502 119.914 -0.008 0.000 2.394 56 V HA 0.712 4.841 4.120 0.015 0.000 0.282 56 V C 0.639 176.791 176.094 0.096 0.000 1.031 56 V CA 0.039 62.399 62.300 0.099 0.000 0.881 56 V CB 1.684 33.653 31.823 0.242 0.000 0.982 56 V HN 0.372 nan 8.190 nan 0.000 0.451 57 T N 2.552 117.105 114.554 -0.002 0.000 2.942 57 T HA 0.882 5.241 4.350 0.015 0.000 0.289 57 T C 0.077 174.430 174.700 -0.578 0.000 1.044 57 T CA -0.565 61.367 62.100 -0.280 0.000 1.023 57 T CB 2.031 70.761 68.868 -0.230 0.000 1.123 57 T HN 1.090 nan 8.240 nan 0.000 0.512 58 G N 0.339 108.392 108.800 -1.245 0.000 2.702 58 G HA2 0.579 4.548 3.960 0.015 0.000 0.296 58 G HA3 0.579 4.548 3.960 0.015 0.000 0.296 58 G C -2.381 171.835 174.900 -1.139 0.000 1.463 58 G CA -0.687 43.706 45.100 -1.178 0.000 0.890 58 G HN 0.526 nan 8.290 nan 0.000 0.534 59 Y N 0.402 120.603 120.300 -0.165 0.000 2.499 59 Y HA 0.521 5.080 4.550 0.014 0.000 0.347 59 Y C 0.342 176.307 175.900 0.108 0.000 0.987 59 Y CA -1.302 56.780 58.100 -0.030 0.000 1.044 59 Y CB 1.997 40.462 38.460 0.008 0.000 1.245 59 Y HN 0.511 nan 8.280 nan 0.000 0.461 60 N N 1.515 120.409 118.700 0.322 0.000 2.492 60 N HA -0.017 4.732 4.740 0.015 0.000 0.262 60 N C 0.463 176.192 175.510 0.366 0.000 1.202 60 N CA 0.284 53.549 53.050 0.358 0.000 0.926 60 N CB 1.313 40.036 38.487 0.394 0.000 1.078 60 N HN 0.741 nan 8.380 nan 0.000 0.454 61 Q N 2.562 122.525 119.800 0.271 0.000 2.061 61 Q HA -0.181 4.168 4.340 0.015 0.000 0.204 61 Q C 1.047 177.149 176.000 0.170 0.000 0.984 61 Q CA 1.828 57.745 55.803 0.190 0.000 0.846 61 Q CB -0.225 28.595 28.738 0.135 0.000 0.902 61 Q HN 0.760 nan 8.270 nan 0.000 0.421 62 K N -0.718 119.794 120.400 0.187 0.000 2.632 62 K HA -0.020 4.309 4.320 0.015 0.000 0.196 62 K C -0.210 176.362 176.600 -0.047 0.000 1.023 62 K CA 0.509 56.828 56.287 0.052 0.000 1.098 62 K CB -0.005 32.495 32.500 0.001 0.000 0.862 62 K HN 0.124 nan 8.250 nan 0.000 0.504 63 F N 0.497 120.493 119.950 0.076 0.000 2.772 63 F HA 0.307 4.843 4.527 0.014 0.000 0.316 63 F C 0.079 175.878 175.800 -0.001 0.000 1.114 63 F CA -0.916 57.124 58.000 0.066 0.000 1.191 63 F CB 0.824 39.895 39.000 0.119 0.000 1.065 63 F HN -0.127 nan 8.300 nan 0.000 0.534 64 K N 0.476 120.927 120.400 0.086 0.000 2.298 64 K HA 0.506 4.835 4.320 0.015 0.000 0.280 64 K C 1.049 177.585 176.600 -0.108 0.000 1.032 64 K CA 0.767 56.979 56.287 -0.125 0.000 0.958 64 K CB 0.702 33.129 32.500 -0.122 0.000 0.978 64 K HN 0.290 nan 8.250 nan 0.000 0.472 65 G N 2.878 111.581 108.800 -0.162 0.000 2.143 65 G HA2 -0.305 3.664 3.960 0.015 0.000 0.248 65 G HA3 -0.305 3.664 3.960 0.015 0.000 0.248 65 G C 0.573 175.432 174.900 -0.067 0.000 0.991 65 G CA 0.950 45.985 45.100 -0.107 0.000 0.689 65 G HN 0.625 nan 8.290 nan 0.000 0.522 66 K N -0.410 119.965 120.400 -0.041 0.000 2.509 66 K HA 0.721 5.050 4.320 0.015 0.000 0.205 66 K C 1.130 177.737 176.600 0.012 0.000 1.336 66 K CA 1.490 57.777 56.287 -0.001 0.000 0.912 66 K CB -0.087 32.432 32.500 0.032 0.000 1.568 66 K HN 1.096 nan 8.250 nan 0.000 0.475 67 A N 0.438 123.291 122.820 0.054 0.000 2.325 67 A HA 0.697 5.026 4.320 0.015 0.000 0.333 67 A C -1.039 176.561 177.584 0.026 0.000 1.155 67 A CA -0.412 51.650 52.037 0.041 0.000 0.814 67 A CB 1.256 20.325 19.000 0.114 0.000 1.206 67 A HN 0.225 nan 8.150 nan 0.000 0.482 68 T N 2.479 117.043 114.554 0.016 0.000 2.890 68 T HA 0.509 4.868 4.350 0.015 0.000 0.295 68 T C -0.800 173.928 174.700 0.047 0.000 0.993 68 T CA -0.041 62.092 62.100 0.055 0.000 0.979 68 T CB 0.384 69.242 68.868 -0.017 0.000 0.967 68 T HN 0.454 nan 8.240 nan 0.000 0.441 69 L N 4.105 125.398 121.223 0.116 0.000 2.313 69 L HA 0.743 5.092 4.340 0.015 0.000 0.283 69 L C 0.575 177.451 176.870 0.010 0.000 1.013 69 L CA -0.401 54.424 54.840 -0.025 0.000 0.816 69 L CB 1.665 43.638 42.059 -0.143 0.000 1.236 69 L HN 0.782 nan 8.230 nan 0.000 0.419 70 T N 0.207 114.776 114.554 0.025 0.000 2.812 70 T HA 0.791 5.150 4.350 0.015 0.000 0.294 70 T C -1.023 173.656 174.700 -0.036 0.000 1.159 70 T CA -0.831 61.293 62.100 0.040 0.000 1.008 70 T CB 2.087 71.028 68.868 0.122 0.000 1.289 70 T HN 0.325 nan 8.240 nan 0.000 0.514 71 V N -0.515 119.357 119.914 -0.071 0.000 3.147 71 V HA 0.694 4.823 4.120 0.015 0.000 0.306 71 V C -2.065 173.951 176.094 -0.129 0.000 1.209 71 V CA -0.751 61.431 62.300 -0.198 0.000 1.023 71 V CB 2.527 34.249 31.823 -0.167 0.000 1.059 71 V HN 1.123 nan 8.190 nan 0.000 0.435 72 D N 2.272 122.564 120.400 -0.180 0.000 2.469 72 D HA 0.509 5.158 4.640 0.015 0.000 0.251 72 D C 0.252 176.477 176.300 -0.125 0.000 1.173 72 D CA -0.456 53.493 54.000 -0.085 0.000 0.882 72 D CB 2.014 42.806 40.800 -0.014 0.000 1.129 72 D HN 0.478 nan 8.370 nan 0.000 0.549 73 K N 0.238 120.562 120.400 -0.127 0.000 2.062 73 K HA -0.088 4.241 4.320 0.015 0.000 0.205 73 K C 1.937 178.448 176.600 -0.149 0.000 1.051 73 K CA 1.000 57.168 56.287 -0.197 0.000 0.941 73 K CB -0.132 32.259 32.500 -0.182 0.000 0.719 73 K HN 0.328 nan 8.250 nan 0.000 0.440 74 S N 0.694 116.347 115.700 -0.077 0.000 2.359 74 S HA -0.186 4.293 4.470 0.015 0.000 0.224 74 S C 2.113 176.685 174.600 -0.047 0.000 1.035 74 S CA 1.594 59.766 58.200 -0.047 0.000 1.018 74 S CB -0.795 62.392 63.200 -0.022 0.000 0.876 74 S HN 0.221 nan 8.310 nan 0.000 0.448 75 S N 1.842 117.516 115.700 -0.043 0.000 2.353 75 S HA -0.008 4.471 4.470 0.015 0.000 0.222 75 S C 1.010 175.585 174.600 -0.041 0.000 1.035 75 S CA 0.953 59.136 58.200 -0.029 0.000 1.025 75 S CB -0.674 62.518 63.200 -0.014 0.000 0.902 75 S HN 0.650 nan 8.310 nan 0.000 0.440 76 S N 0.032 115.688 115.700 -0.074 0.000 3.536 76 S HA -0.091 4.388 4.470 0.015 0.000 0.281 76 S C -0.398 174.153 174.600 -0.081 0.000 1.248 76 S CA 0.359 58.512 58.200 -0.078 0.000 0.809 76 S CB -1.860 61.327 63.200 -0.021 0.000 0.997 76 S HN 0.575 nan 8.310 nan 0.000 0.641 77 T N 2.143 116.617 114.554 -0.132 0.000 2.788 77 T HA 0.698 5.057 4.350 0.015 0.000 0.296 77 T C 0.262 174.672 174.700 -0.484 0.000 1.009 77 T CA 0.347 62.322 62.100 -0.208 0.000 0.949 77 T CB 1.454 70.257 68.868 -0.109 0.000 0.946 77 T HN 0.609 nan 8.240 nan 0.000 0.453 78 A N 3.431 126.036 122.820 -0.357 0.000 2.279 78 A HA 0.854 5.183 4.320 0.015 0.000 0.303 78 A C -1.326 176.017 177.584 -0.401 0.000 1.108 78 A CA -0.488 51.351 52.037 -0.331 0.000 0.830 78 A CB 0.521 19.543 19.000 0.036 0.000 1.106 78 A HN 0.745 nan 8.150 nan 0.000 0.493 79 Y N -0.957 119.397 120.300 0.090 0.000 2.534 79 Y HA 0.643 5.201 4.550 0.014 0.000 0.345 79 Y C -0.243 175.481 175.900 -0.294 0.000 1.031 79 Y CA -0.952 57.107 58.100 -0.068 0.000 1.022 79 Y CB 2.182 40.602 38.460 -0.067 0.000 1.292 79 Y HN 0.689 nan 8.280 nan 0.000 0.459 80 M N 2.740 122.107 119.600 -0.390 0.000 2.165 80 M HA 0.404 4.892 4.480 0.015 0.000 0.283 80 M C -1.496 174.591 176.300 -0.356 0.000 0.978 80 M CA -0.304 54.648 55.300 -0.579 0.000 0.948 80 M CB 1.772 33.617 32.600 -1.258 0.000 1.599 80 M HN 0.898 nan 8.290 nan 0.000 0.450 81 E N 4.848 124.924 120.200 -0.207 0.000 2.221 81 E HA 0.806 5.165 4.350 0.015 0.000 0.268 81 E C -1.817 174.699 176.600 -0.140 0.000 0.933 81 E CA -0.656 55.649 56.400 -0.158 0.000 0.809 81 E CB 1.665 31.300 29.700 -0.109 0.000 1.190 81 E HN 0.814 nan 8.360 nan 0.000 0.406 82 L N 2.873 124.087 121.223 -0.015 0.000 3.657 82 L HA 0.156 4.505 4.340 0.015 0.000 0.264 82 L C -0.697 176.176 176.870 0.004 0.000 0.988 82 L CA -0.555 54.285 54.840 -0.001 0.000 1.245 82 L CB 1.677 43.733 42.059 -0.006 0.000 1.965 82 L HN 0.713 nan 8.230 nan 0.000 0.626 83 T N -2.753 111.808 114.554 0.012 0.000 2.923 83 T HA 0.346 4.705 4.350 0.015 0.000 0.281 83 T C 1.280 175.998 174.700 0.031 0.000 0.995 83 T CA -0.085 62.021 62.100 0.010 0.000 0.985 83 T CB 1.648 70.517 68.868 0.002 0.000 1.114 83 T HN 0.568 nan 8.240 nan 0.000 0.548 84 S N 0.264 115.977 115.700 0.023 0.000 2.387 84 S HA -0.233 4.246 4.470 0.015 0.000 0.230 84 S C 1.608 176.252 174.600 0.073 0.000 1.035 84 S CA 1.459 59.680 58.200 0.036 0.000 1.014 84 S CB -0.868 62.333 63.200 0.002 0.000 0.836 84 S HN 0.766 nan 8.310 nan 0.000 0.466 85 E N 1.860 122.098 120.200 0.063 0.000 2.187 85 E HA -0.126 4.233 4.350 0.015 0.000 0.199 85 E C 1.089 177.781 176.600 0.154 0.000 1.004 85 E CA 1.481 57.934 56.400 0.089 0.000 0.813 85 E CB -0.445 29.282 29.700 0.046 0.000 0.736 85 E HN 0.587 nan 8.360 nan 0.000 0.468 86 D N -0.323 120.168 120.400 0.152 0.000 2.319 86 D HA 0.050 4.699 4.640 0.015 0.000 0.230 86 D C -0.496 175.979 176.300 0.293 0.000 1.094 86 D CA 0.206 54.342 54.000 0.226 0.000 0.856 86 D CB 0.085 40.986 40.800 0.168 0.000 0.915 86 D HN -0.099 nan 8.370 nan 0.000 0.517 87 S N 0.698 116.561 115.700 0.273 0.000 2.422 87 S HA 0.631 5.110 4.470 0.015 0.000 0.283 87 S C 0.166 174.952 174.600 0.309 0.000 1.163 87 S CA -0.497 57.885 58.200 0.305 0.000 1.054 87 S CB 1.121 64.487 63.200 0.277 0.000 0.967 87 S HN 0.298 nan 8.310 nan 0.000 0.499 88 A N 3.151 126.101 122.820 0.216 0.000 2.564 88 A HA 0.723 5.052 4.320 0.015 0.000 0.291 88 A C -1.297 176.242 177.584 -0.075 0.000 1.102 88 A CA -0.709 51.246 52.037 -0.137 0.000 0.660 88 A CB 0.776 19.569 19.000 -0.345 0.000 1.283 88 A HN 0.493 nan 8.150 nan 0.000 0.430 89 V N 1.036 120.787 119.914 -0.273 0.000 2.394 89 V HA 0.457 4.586 4.120 0.015 0.000 0.282 89 V C -1.062 174.723 176.094 -0.516 0.000 1.031 89 V CA -0.193 61.971 62.300 -0.227 0.000 0.881 89 V CB 0.628 32.288 31.823 -0.271 0.000 0.982 89 V HN 0.669 nan 8.190 nan 0.000 0.451 90 Y N 3.841 124.038 120.300 -0.172 0.000 2.387 90 Y HA 0.665 5.223 4.550 0.014 0.000 0.330 90 Y C -0.398 175.455 175.900 -0.078 0.000 1.133 90 Y CA -0.544 57.536 58.100 -0.034 0.000 1.152 90 Y CB 1.364 39.948 38.460 0.206 0.000 1.215 90 Y HN 0.502 nan 8.280 nan 0.000 0.466 91 Y N 0.483 120.954 120.300 0.285 0.000 2.477 91 Y HA 0.501 5.058 4.550 0.012 0.000 0.347 91 Y C -0.422 175.343 175.900 -0.224 0.000 0.981 91 Y CA -1.666 56.499 58.100 0.109 0.000 1.033 91 Y CB 1.727 40.358 38.460 0.285 0.000 1.245 91 Y HN 0.653 nan 8.280 nan 0.000 0.455 92 c N 2.741 121.149 118.600 -0.319 0.000 2.411 92 c HA 0.998 5.577 4.570 0.015 0.000 0.330 92 c C -0.373 173.401 174.090 -0.528 0.000 1.224 92 c CA -0.092 55.731 56.329 -0.842 0.000 1.770 92 c CB -0.574 41.337 42.510 -0.998 0.000 2.297 92 c HN 0.949 nan 8.230 nan 0.000 0.507 93 A N 3.467 125.920 122.820 -0.611 0.000 2.609 93 A HA 0.934 5.263 4.320 0.015 0.000 0.291 93 A C -0.609 176.687 177.584 -0.480 0.000 1.096 93 A CA 0.020 51.668 52.037 -0.648 0.000 0.684 93 A CB 1.177 19.428 19.000 -1.247 0.000 1.282 93 A HN 1.675 nan 8.150 nan 0.000 0.412 94 G N -0.236 108.367 108.800 -0.329 0.000 2.620 94 G HA2 0.589 4.558 3.960 0.015 0.000 0.301 94 G HA3 0.589 4.558 3.960 0.015 0.000 0.301 94 G C -1.003 173.806 174.900 -0.151 0.000 1.347 94 G CA -0.327 44.587 45.100 -0.309 0.000 0.971 94 G HN 0.873 nan 8.290 nan 0.000 0.488 95 S N 0.132 115.682 115.700 -0.250 0.000 2.478 95 S HA 0.526 5.005 4.470 0.015 0.000 0.312 95 S C -0.015 174.644 174.600 0.099 0.000 1.094 95 S CA -0.526 57.637 58.200 -0.062 0.000 1.081 95 S CB 1.563 64.691 63.200 -0.120 0.000 1.007 95 S HN 0.540 nan 8.310 nan 0.000 0.475 96 S N 3.258 119.060 115.700 0.170 0.000 2.473 96 S HA 0.564 5.043 4.470 0.015 0.000 0.312 96 S C 1.190 175.855 174.600 0.108 0.000 1.087 96 S CA -0.313 58.016 58.200 0.216 0.000 1.077 96 S CB 0.202 63.542 63.200 0.234 0.000 1.065 96 S HN 1.124 nan 8.310 nan 0.000 0.510 97 G N 4.271 113.131 108.800 0.099 0.000 2.549 97 G HA2 -0.461 3.508 3.960 0.015 0.000 0.338 97 G HA3 -0.461 3.508 3.960 0.015 0.000 0.338 97 G C 0.947 175.841 174.900 -0.010 0.000 1.342 97 G CA 0.599 45.723 45.100 0.041 0.000 0.935 97 G HN 0.696 nan 8.290 nan 0.000 0.534 98 N N 0.002 118.694 118.700 -0.013 0.000 2.118 98 N HA -0.356 4.392 4.740 0.015 0.000 0.156 98 N C 1.794 177.280 175.510 -0.040 0.000 0.655 98 N CA 2.735 55.768 53.050 -0.027 0.000 0.880 98 N CB -0.348 38.132 38.487 -0.011 0.000 0.923 98 N HN 0.803 nan 8.380 nan 0.000 1.180 99 K N 0.087 120.467 120.400 -0.034 0.000 2.088 99 K HA 0.067 4.396 4.320 0.015 0.000 0.201 99 K C 0.759 177.324 176.600 -0.059 0.000 1.054 99 K CA 0.772 57.036 56.287 -0.038 0.000 1.025 99 K CB -0.142 32.341 32.500 -0.027 0.000 1.258 99 K HN 0.131 nan 8.250 nan 0.000 0.456 100 M N 2.792 122.373 119.600 -0.032 0.000 2.084 100 M HA 0.016 4.505 4.480 0.015 0.000 0.351 100 M C 0.193 176.435 176.300 -0.097 0.000 1.240 100 M CA -0.275 54.914 55.300 -0.186 0.000 1.083 100 M CB 1.046 33.348 32.600 -0.497 0.000 1.593 100 M HN 0.432 nan 8.290 nan 0.000 0.463 101 D N 2.055 122.378 120.400 -0.128 0.000 2.346 101 D HA -0.048 4.601 4.640 0.015 0.000 0.206 101 D C -0.351 175.739 176.300 -0.350 0.000 1.001 101 D CA 0.743 54.630 54.000 -0.190 0.000 0.871 101 D CB 0.197 40.834 40.800 -0.273 0.000 0.943 101 D HN 0.392 nan 8.370 nan 0.000 0.518 102 Y N -0.888 119.397 120.300 -0.025 0.000 2.446 102 Y HA 0.478 5.036 4.550 0.014 0.000 0.345 102 Y C -0.851 174.916 175.900 -0.222 0.000 0.984 102 Y CA -1.092 57.010 58.100 0.003 0.000 1.058 102 Y CB 1.541 40.032 38.460 0.051 0.000 1.220 102 Y HN -0.217 nan 8.280 nan 0.000 0.455 103 W N 1.050 122.365 121.300 0.026 0.000 2.781 103 W HA 0.621 5.291 4.660 0.017 0.000 0.333 103 W C 0.142 176.539 176.519 -0.202 0.000 1.047 103 W CA -1.106 56.159 57.345 -0.134 0.000 1.236 103 W CB 1.887 31.199 29.460 -0.247 0.000 1.394 103 W HN 0.729 nan 8.180 nan 0.000 0.466 104 G N 1.715 110.509 108.800 -0.010 0.000 2.527 104 G HA2 0.060 4.029 3.960 0.015 0.000 0.248 104 G HA3 0.060 4.029 3.960 0.015 0.000 0.248 104 G C 0.638 175.556 174.900 0.030 0.000 1.231 104 G CA -0.342 44.717 45.100 -0.069 0.000 0.838 104 G HN 0.730 nan 8.290 nan 0.000 0.570 105 H N 0.994 120.194 119.070 0.217 0.000 2.421 105 H HA 0.059 4.624 4.556 0.016 0.000 0.298 105 H C 1.627 177.212 175.328 0.428 0.000 1.087 105 H CA 1.491 57.693 56.048 0.257 0.000 1.330 105 H CB 0.162 30.022 29.762 0.163 0.000 1.388 105 H HN 0.908 nan 8.280 nan 0.000 0.526 106 G N -0.723 108.361 108.800 0.473 0.000 2.453 106 G HA2 0.303 4.272 3.960 0.015 0.000 0.665 106 G HA3 0.303 4.272 3.960 0.015 0.000 0.665 106 G C -1.431 173.586 174.900 0.195 0.000 1.411 106 G CA -0.392 44.859 45.100 0.252 0.000 0.889 106 G HN 0.488 nan 8.290 nan 0.000 0.651 107 A N 1.205 124.128 122.820 0.173 0.000 2.457 107 A HA 0.852 5.181 4.320 0.015 0.000 0.283 107 A C 0.252 177.959 177.584 0.206 0.000 1.166 107 A CA 0.268 52.421 52.037 0.193 0.000 0.740 107 A CB 1.029 20.174 19.000 0.242 0.000 1.181 107 A HN 1.798 nan 8.150 nan 0.000 0.446 108 S N 0.588 116.383 115.700 0.159 0.000 2.601 108 S HA 0.602 5.081 4.470 0.015 0.000 0.271 108 S C 0.136 174.847 174.600 0.184 0.000 1.305 108 S CA -0.525 57.784 58.200 0.180 0.000 1.022 108 S CB 1.430 64.707 63.200 0.128 0.000 0.940 108 S HN 0.690 nan 8.310 nan 0.000 0.525 109 V N 1.871 121.923 119.914 0.230 0.000 2.604 109 V HA 0.592 4.720 4.120 0.015 0.000 0.305 109 V C -0.164 176.048 176.094 0.197 0.000 1.043 109 V CA -0.642 61.756 62.300 0.163 0.000 0.888 109 V CB 1.938 33.809 31.823 0.079 0.000 0.995 109 V HN 0.935 nan 8.190 nan 0.000 0.429 110 T N 3.214 117.876 114.554 0.179 0.000 2.840 110 T HA 0.453 4.812 4.350 0.015 0.000 0.287 110 T C -0.511 174.299 174.700 0.184 0.000 0.991 110 T CA -0.369 61.856 62.100 0.209 0.000 0.964 110 T CB 1.646 70.666 68.868 0.254 0.000 0.954 110 T HN 0.353 nan 8.240 nan 0.000 0.438 111 V N 3.888 123.888 119.914 0.144 0.000 2.320 111 V HA 0.564 4.693 4.120 0.015 0.000 0.265 111 V C -0.128 175.996 176.094 0.050 0.000 1.048 111 V CA -0.204 62.149 62.300 0.088 0.000 0.865 111 V CB 0.454 32.318 31.823 0.067 0.000 1.043 111 V HN 0.986 nan 8.190 nan 0.000 0.474 112 S N 2.216 117.932 115.700 0.026 0.000 2.566 112 S HA 0.243 4.722 4.470 0.015 0.000 0.273 112 S C 0.143 174.623 174.600 -0.199 0.000 1.157 112 S CA -0.690 57.432 58.200 -0.130 0.000 0.938 112 S CB 1.990 65.039 63.200 -0.251 0.000 1.087 112 S HN 0.782 nan 8.310 nan 0.000 0.474 113 S N 1.016 116.594 115.700 -0.204 0.000 3.149 113 S HA 0.617 5.096 4.470 0.015 0.000 0.228 113 S C 0.297 174.740 174.600 -0.262 0.000 1.393 113 S CA -0.552 57.544 58.200 -0.174 0.000 1.224 113 S CB -0.169 62.965 63.200 -0.111 0.000 1.112 113 S HN 0.837 nan 8.310 nan 0.000 0.502 114 A N 1.732 124.264 122.820 -0.481 0.000 2.282 114 A HA 0.851 5.180 4.320 0.015 0.000 0.324 114 A C -0.133 177.261 177.584 -0.318 0.000 1.119 114 A CA -0.882 50.835 52.037 -0.534 0.000 0.880 114 A CB 0.917 19.284 19.000 -1.055 0.000 1.294 114 A HN 0.333 nan 8.150 nan 0.000 0.493 115 K N 0.261 120.582 120.400 -0.132 0.000 2.185 115 K HA 0.489 4.818 4.320 0.015 0.000 0.240 115 K C -0.499 176.223 176.600 0.203 0.000 0.983 115 K CA -0.487 55.825 56.287 0.043 0.000 0.873 115 K CB 1.058 33.577 32.500 0.033 0.000 1.118 115 K HN 0.657 nan 8.250 nan 0.000 0.441 116 T N 2.078 116.771 114.554 0.233 0.000 2.793 116 T HA 0.127 4.486 4.350 0.015 0.000 0.289 116 T C -0.114 174.729 174.700 0.239 0.000 0.956 116 T CA 0.454 62.723 62.100 0.281 0.000 1.177 116 T CB -0.065 68.910 68.868 0.179 0.000 0.897 116 T HN 0.286 nan 8.240 nan 0.000 0.533 117 T N 3.163 117.899 114.554 0.304 0.000 2.824 117 T HA 0.625 4.984 4.350 0.015 0.000 0.282 117 T C 0.312 175.172 174.700 0.266 0.000 0.993 117 T CA -0.647 61.591 62.100 0.231 0.000 0.967 117 T CB 1.459 70.439 68.868 0.186 0.000 0.960 117 T HN 0.730 nan 8.240 nan 0.000 0.441 118 A N 4.751 127.685 122.820 0.190 0.000 2.313 118 A HA 0.709 5.038 4.320 0.015 0.000 0.261 118 A C -2.314 175.282 177.584 0.019 0.000 1.090 118 A CA -1.299 50.821 52.037 0.139 0.000 0.807 118 A CB -0.099 18.967 19.000 0.110 0.000 1.055 118 A HN 0.562 nan 8.150 nan 0.000 0.492 119 P HA 0.304 nan 4.420 nan 0.000 0.298 119 P C -0.914 176.309 177.300 -0.129 0.000 1.314 119 P CA -0.376 62.683 63.100 -0.068 0.000 0.854 119 P CB 1.517 33.145 31.700 -0.121 0.000 1.019 120 S N 1.924 117.525 115.700 -0.164 0.000 2.422 120 S HA 0.252 4.731 4.470 0.015 0.000 0.283 120 S C 0.432 174.639 174.600 -0.654 0.000 1.163 120 S CA -0.470 57.508 58.200 -0.370 0.000 1.054 120 S CB -0.002 63.013 63.200 -0.309 0.000 0.967 120 S HN 0.217 nan 8.310 nan 0.000 0.499 121 V N 4.854 124.436 119.914 -0.553 0.000 2.439 121 V HA 0.378 4.506 4.120 0.015 0.000 0.282 121 V C -0.958 174.836 176.094 -0.500 0.000 1.039 121 V CA -0.631 61.413 62.300 -0.427 0.000 0.913 121 V CB 0.384 32.066 31.823 -0.234 0.000 0.983 121 V HN 0.691 nan 8.190 nan 0.000 0.460 122 Y N 5.327 125.630 120.300 0.005 0.000 2.331 122 Y HA 0.464 5.024 4.550 0.016 0.000 0.334 122 Y C -2.151 173.764 175.900 0.025 0.000 0.960 122 Y CA -3.397 54.714 58.100 0.018 0.000 1.130 122 Y CB 1.899 40.375 38.460 0.026 0.000 1.164 122 Y HN 0.453 nan 8.280 nan 0.000 0.458 123 P HA 0.139 nan 4.420 nan 0.000 0.267 123 P C -0.624 176.760 177.300 0.139 0.000 1.205 123 P CA 0.176 63.364 63.100 0.147 0.000 0.765 123 P CB 1.205 32.986 31.700 0.136 0.000 0.828 124 L N 2.746 124.041 121.223 0.120 0.000 2.502 124 L HA 0.439 4.788 4.340 0.015 0.000 0.247 124 L C 0.662 177.551 176.870 0.031 0.000 1.180 124 L CA -0.687 54.202 54.840 0.081 0.000 0.956 124 L CB 0.916 43.027 42.059 0.086 0.000 1.282 124 L HN 0.349 nan 8.230 nan 0.000 0.470 125 A N 1.898 124.739 122.820 0.035 0.000 2.340 125 A HA 0.561 4.890 4.320 0.015 0.000 0.268 125 A C -1.291 176.299 177.584 0.011 0.000 1.100 125 A CA -1.025 51.001 52.037 -0.019 0.000 0.803 125 A CB 0.316 19.411 19.000 0.159 0.000 1.043 125 A HN 0.470 nan 8.150 nan 0.000 0.488 126 P HA -0.165 nan 4.420 nan 0.000 0.218 126 P C 0.382 177.707 177.300 0.041 0.000 1.165 126 P CA 2.206 65.310 63.100 0.007 0.000 0.922 126 P CB 0.063 31.795 31.700 0.053 0.000 0.794 127 V N -2.087 117.872 119.914 0.076 0.000 7.044 127 V HA -0.187 3.942 4.120 0.015 0.000 0.377 127 V C 0.744 176.879 176.094 0.067 0.000 0.371 127 V CA 0.016 62.353 62.300 0.063 0.000 0.818 127 V CB -2.256 29.589 31.823 0.036 0.000 0.490 127 V HN 0.585 nan 8.190 nan 0.000 1.077 128 C N -0.114 119.242 119.300 0.095 0.000 4.025 128 C HA -0.180 4.289 4.460 0.015 0.000 0.292 128 C C 1.518 176.544 174.990 0.061 0.000 1.530 128 C CA 0.610 59.677 59.018 0.083 0.000 2.092 128 C CB -2.981 24.796 27.740 0.061 0.000 1.309 128 C HN 2.531 nan 8.230 nan 0.000 0.778 129 G N 0.798 109.630 108.800 0.054 0.000 2.865 129 G HA2 0.477 4.446 3.960 0.015 0.000 0.292 129 G HA3 0.477 4.446 3.960 0.015 0.000 0.292 129 G C 0.014 174.938 174.900 0.041 0.000 0.800 129 G CA 0.853 45.976 45.100 0.039 0.000 1.838 129 G HN 0.934 nan 8.290 nan 0.000 0.535 134 T N 2.981 117.556 114.554 0.036 0.000 3.213 134 T HA 0.391 4.750 4.350 0.015 0.000 0.235 134 T C 1.788 176.498 174.700 0.016 0.000 0.979 134 T CA 0.877 62.990 62.100 0.022 0.000 1.308 134 T CB -0.726 68.152 68.868 0.016 0.000 1.040 134 T HN 1.375 nan 8.240 nan 0.000 0.664 135 G N 3.557 112.367 108.800 0.016 0.000 4.430 135 G HA2 -0.379 3.590 3.960 0.015 0.000 0.332 135 G HA3 -0.379 3.590 3.960 0.015 0.000 0.332 135 G C 1.206 176.113 174.900 0.012 0.000 1.338 135 G CA 0.609 45.716 45.100 0.012 0.000 1.024 135 G HN 0.696 nan 8.290 nan 0.000 0.750 136 S N 0.254 115.960 115.700 0.010 0.000 2.559 136 S HA 0.535 5.014 4.470 0.015 0.000 0.226 136 S C 0.421 175.026 174.600 0.010 0.000 1.030 136 S CA 0.899 59.105 58.200 0.009 0.000 0.956 136 S CB 0.914 64.115 63.200 0.002 0.000 0.900 136 S HN 1.301 nan 8.310 nan 0.000 0.510 137 S N 1.382 117.087 115.700 0.008 0.000 2.632 137 S HA 0.855 5.334 4.470 0.015 0.000 0.289 137 S C -0.799 173.806 174.600 0.009 0.000 1.115 137 S CA -0.929 57.270 58.200 -0.001 0.000 0.889 137 S CB 2.106 65.294 63.200 -0.019 0.000 1.116 137 S HN 0.392 nan 8.310 nan 0.000 0.486 138 V N -1.841 118.067 119.914 -0.011 0.000 2.851 138 V HA 0.801 4.930 4.120 0.015 0.000 0.307 138 V C -1.000 175.026 176.094 -0.113 0.000 1.129 138 V CA -0.593 61.692 62.300 -0.026 0.000 0.932 138 V CB 1.372 33.221 31.823 0.044 0.000 1.024 138 V HN 0.869 nan 8.190 nan 0.000 0.426 139 T N 6.375 120.848 114.554 -0.135 0.000 2.815 139 T HA 0.779 5.138 4.350 0.015 0.000 0.289 139 T C -0.363 174.206 174.700 -0.217 0.000 1.000 139 T CA -0.394 61.601 62.100 -0.174 0.000 0.958 139 T CB 0.986 69.790 68.868 -0.106 0.000 0.944 139 T HN 0.942 nan 8.240 nan 0.000 0.442 140 L N 0.906 121.945 121.223 -0.308 0.000 2.301 140 L HA 1.101 5.449 4.340 0.015 0.000 0.264 140 L C 0.215 176.986 176.870 -0.165 0.000 1.016 140 L CA -1.082 53.587 54.840 -0.284 0.000 0.821 140 L CB 1.744 43.505 42.059 -0.495 0.000 1.346 140 L HN 0.675 nan 8.230 nan 0.000 0.429 141 G N -1.155 107.665 108.800 0.035 0.000 2.921 141 G HA2 0.663 4.631 3.960 0.015 0.000 0.291 141 G HA3 0.663 4.631 3.960 0.015 0.000 0.291 141 G C -1.945 173.212 174.900 0.429 0.000 1.370 141 G CA -0.634 44.619 45.100 0.255 0.000 0.847 141 G HN 0.741 nan 8.290 nan 0.000 0.532 142 c N -0.725 118.118 118.600 0.405 0.000 2.686 142 c HA 0.741 5.320 4.570 0.015 0.000 0.318 142 c C -0.883 173.300 174.090 0.155 0.000 1.160 142 c CA -0.536 55.905 56.329 0.186 0.000 1.396 142 c CB 0.859 43.336 42.510 -0.056 0.000 1.924 142 c HN 0.790 nan 8.230 nan 0.000 0.471 143 L N 4.258 125.551 121.223 0.118 0.000 2.362 143 L HA 0.920 5.269 4.340 0.015 0.000 0.271 143 L C -1.051 175.848 176.870 0.048 0.000 1.002 143 L CA -0.124 54.786 54.840 0.117 0.000 0.818 143 L CB 1.940 44.098 42.059 0.164 0.000 1.298 143 L HN 0.470 nan 8.230 nan 0.000 0.420 144 V N 4.596 124.543 119.914 0.055 0.000 2.419 144 V HA 0.534 4.663 4.120 0.015 0.000 0.287 144 V C -0.266 175.890 176.094 0.103 0.000 1.017 144 V CA -0.798 61.506 62.300 0.007 0.000 0.844 144 V CB 1.097 32.918 31.823 -0.004 0.000 1.011 144 V HN 0.635 nan 8.190 nan 0.000 0.429 145 K N 2.295 122.725 120.400 0.050 0.000 2.123 145 K HA 0.611 4.940 4.320 0.015 0.000 0.259 145 K C 1.052 177.713 176.600 0.102 0.000 0.960 145 K CA 0.191 56.538 56.287 0.099 0.000 0.872 145 K CB 1.745 34.320 32.500 0.126 0.000 1.079 145 K HN 1.044 nan 8.250 nan 0.000 0.440 146 G N 2.572 111.415 108.800 0.071 0.000 2.198 146 G HA2 -0.282 3.687 3.960 0.015 0.000 0.260 146 G HA3 -0.282 3.687 3.960 0.015 0.000 0.260 146 G C -0.116 174.832 174.900 0.080 0.000 1.025 146 G CA 0.952 46.075 45.100 0.038 0.000 0.769 146 G HN 0.623 nan 8.290 nan 0.000 0.507 147 Y N -1.785 118.538 120.300 0.038 0.000 2.326 147 Y HA 0.747 5.306 4.550 0.014 0.000 0.333 147 Y C -0.073 175.993 175.900 0.276 0.000 1.240 147 Y CA -2.776 55.333 58.100 0.014 0.000 1.365 147 Y CB 0.764 39.003 38.460 -0.369 0.000 1.289 147 Y HN 0.257 nan 8.280 nan 0.000 0.548 148 F N 5.296 125.402 119.950 0.260 0.000 2.574 148 F HA 0.605 5.143 4.527 0.020 0.000 0.313 148 F C -2.807 173.212 175.800 0.367 0.000 1.130 148 F CA -2.449 55.715 58.000 0.273 0.000 0.936 148 F CB 2.345 41.416 39.000 0.118 0.000 1.219 148 F HN 0.465 nan 8.300 nan 0.000 0.445 149 P HA 0.246 nan 4.420 nan 0.000 0.321 149 P C -1.168 176.218 177.300 0.142 0.000 1.304 149 P CA -0.231 62.608 63.100 -0.436 0.000 0.759 149 P CB 1.313 32.676 31.700 -0.562 0.000 1.385 150 E N 0.337 120.499 120.200 -0.064 0.000 2.342 150 E HA 0.329 4.688 4.350 0.015 0.000 0.257 150 E C -1.851 174.744 176.600 -0.007 0.000 1.150 150 E CA -2.011 54.373 56.400 -0.028 0.000 0.926 150 E CB -0.317 29.151 29.700 -0.387 0.000 1.074 150 E HN 0.298 nan 8.360 nan 0.000 0.449 151 P HA 0.223 nan 4.420 nan 0.000 0.281 151 P C -1.127 176.166 177.300 -0.012 0.000 1.281 151 P CA -0.488 62.598 63.100 -0.024 0.000 0.811 151 P CB 1.062 32.732 31.700 -0.050 0.000 1.154 152 V N -2.814 117.005 119.914 -0.158 0.000 2.914 152 V HA 0.613 4.742 4.120 0.015 0.000 0.314 152 V C -0.144 175.860 176.094 -0.151 0.000 1.084 152 V CA -0.716 61.445 62.300 -0.233 0.000 0.963 152 V CB 1.452 32.938 31.823 -0.562 0.000 1.025 152 V HN 0.553 nan 8.190 nan 0.000 0.432 153 T N 3.806 118.282 114.554 -0.130 0.000 2.794 153 T HA 0.788 5.147 4.350 0.015 0.000 0.280 153 T C -0.493 174.135 174.700 -0.120 0.000 0.987 153 T CA -0.222 61.819 62.100 -0.097 0.000 0.993 153 T CB 1.506 70.327 68.868 -0.079 0.000 0.939 153 T HN 0.723 nan 8.240 nan 0.000 0.449 163 S N -0.425 115.290 115.700 0.026 0.000 3.521 163 S HA -0.159 4.319 4.470 0.015 0.000 0.328 163 S C 1.292 175.905 174.600 0.022 0.000 1.165 163 S CA 1.912 60.116 58.200 0.007 0.000 0.941 163 S CB -1.259 61.945 63.200 0.006 0.000 0.951 163 S HN 1.124 nan 8.310 nan 0.000 0.539 164 G N -1.117 107.712 108.800 0.048 0.000 2.231 164 G HA2 -0.244 3.725 3.960 0.015 0.000 0.206 164 G HA3 -0.244 3.725 3.960 0.015 0.000 0.206 164 G C 0.628 175.562 174.900 0.056 0.000 0.996 164 G CA 0.436 45.566 45.100 0.050 0.000 0.645 164 G HN 0.818 nan 8.290 nan 0.000 0.498 165 S N -0.361 115.375 115.700 0.059 0.000 2.527 165 S HA 0.364 4.843 4.470 0.015 0.000 0.222 165 S C 0.705 175.339 174.600 0.056 0.000 0.985 165 S CA 0.308 58.538 58.200 0.050 0.000 0.921 165 S CB 0.258 63.485 63.200 0.045 0.000 0.772 165 S HN 0.459 nan 8.310 nan 0.000 0.529 166 L N 1.130 122.405 121.223 0.087 0.000 2.319 166 L HA 0.395 4.744 4.340 0.015 0.000 0.281 166 L C -0.098 176.818 176.870 0.076 0.000 1.005 166 L CA -0.114 54.766 54.840 0.068 0.000 0.828 166 L CB 1.756 43.870 42.059 0.091 0.000 1.227 166 L HN 0.027 nan 8.230 nan 0.000 0.415 167 S N 0.401 116.111 115.700 0.017 0.000 2.648 167 S HA 0.062 4.541 4.470 0.015 0.000 0.270 167 S C 0.381 174.951 174.600 -0.050 0.000 1.082 167 S CA -0.205 57.999 58.200 0.006 0.000 1.116 167 S CB 0.726 63.939 63.200 0.021 0.000 1.040 167 S HN 0.597 nan 8.310 nan 0.000 0.572 168 S N 1.326 116.985 115.700 -0.068 0.000 2.585 168 S HA 0.534 5.013 4.470 0.015 0.000 0.273 168 S C 0.900 175.396 174.600 -0.173 0.000 1.339 168 S CA 0.717 58.858 58.200 -0.097 0.000 1.028 168 S CB -0.021 63.133 63.200 -0.078 0.000 0.906 168 S HN 0.965 nan 8.310 nan 0.000 0.528 172 H N 1.444 120.430 119.070 -0.140 0.000 3.177 172 H HA 0.498 5.046 4.556 -0.013 0.000 0.314 172 H C -0.500 174.627 175.328 -0.335 0.000 1.059 172 H CA -0.537 55.333 56.048 -0.297 0.000 1.515 172 H CB 1.962 31.490 29.762 -0.389 0.000 1.672 172 H HN 0.598 nan 8.280 nan 0.000 0.514 173 T N 4.766 119.243 114.554 -0.128 0.000 2.733 173 T HA 0.298 4.657 4.350 0.015 0.000 0.294 173 T C 0.392 174.983 174.700 -0.182 0.000 0.956 173 T CA -0.385 61.705 62.100 -0.017 0.000 0.987 173 T CB -0.048 68.863 68.868 0.072 0.000 0.920 173 T HN 0.145 nan 8.240 nan 0.000 0.470 174 F N 3.773 123.774 119.950 0.086 0.000 2.399 174 F HA 0.355 4.927 4.527 0.076 0.000 0.342 174 F C -1.616 174.218 175.800 0.057 0.000 1.106 174 F CA -2.486 55.547 58.000 0.055 0.000 1.196 174 F CB -0.104 38.932 39.000 0.060 0.000 1.163 174 F HN 0.347 nan 8.300 nan 0.000 0.547 175 P HA 0.014 nan 4.420 nan 0.000 0.263 175 P C -0.871 176.523 177.300 0.156 0.000 1.175 175 P CA 0.048 63.227 63.100 0.132 0.000 0.761 175 P CB 0.385 32.150 31.700 0.109 0.000 0.794 176 A N 3.310 126.208 122.820 0.130 0.000 2.440 176 A HA 0.378 4.707 4.320 0.015 0.000 0.251 176 A C -0.151 177.557 177.584 0.206 0.000 1.089 176 A CA -0.192 51.941 52.037 0.159 0.000 0.779 176 A CB 0.125 19.172 19.000 0.078 0.000 1.022 176 A HN 0.376 nan 8.150 nan 0.000 0.492 177 V N 3.294 123.339 119.914 0.218 0.000 2.483 177 V HA 0.347 4.476 4.120 0.015 0.000 0.295 177 V C -0.129 176.079 176.094 0.190 0.000 1.035 177 V CA -0.557 61.851 62.300 0.180 0.000 0.896 177 V CB 1.363 33.240 31.823 0.090 0.000 0.986 177 V HN 0.804 nan 8.190 nan 0.000 0.447 178 L N 4.999 126.259 121.223 0.062 0.000 2.276 178 L HA 0.373 4.722 4.340 0.015 0.000 0.286 178 L C 1.141 177.932 176.870 -0.133 0.000 1.061 178 L CA 0.637 55.316 54.840 -0.268 0.000 0.807 178 L CB 1.116 42.912 42.059 -0.439 0.000 1.177 178 L HN 0.843 nan 8.230 nan 0.000 0.429 179 Q N 1.853 121.578 119.800 -0.124 0.000 2.477 179 Q HA 0.302 4.651 4.340 0.015 0.000 0.252 179 Q C 0.236 176.183 176.000 -0.089 0.000 0.869 179 Q CA -0.044 55.711 55.803 -0.080 0.000 0.969 179 Q CB 0.629 29.339 28.738 -0.047 0.000 1.144 179 Q HN 0.571 nan 8.270 nan 0.000 0.577 184 L N 0.198 121.310 121.223 -0.187 0.000 2.506 184 L HA 0.459 4.808 4.340 0.015 0.000 0.257 184 L C -1.024 175.697 176.870 -0.249 0.000 0.964 184 L CA -0.921 53.846 54.840 -0.121 0.000 0.836 184 L CB 1.873 43.897 42.059 -0.059 0.000 1.384 184 L HN -0.193 nan 8.230 nan 0.000 0.410 185 Y N -0.040 120.105 120.300 -0.257 0.000 2.432 185 Y HA 0.696 5.262 4.550 0.026 0.000 0.322 185 Y C 0.334 175.997 175.900 -0.396 0.000 1.246 185 Y CA -0.323 57.514 58.100 -0.439 0.000 1.268 185 Y CB 2.125 40.052 38.460 -0.888 0.000 1.276 185 Y HN 0.387 nan 8.280 nan 0.000 0.499 186 T N 2.819 117.388 114.554 0.025 0.000 3.012 186 T HA 0.611 4.970 4.350 0.015 0.000 0.330 186 T C -1.584 173.229 174.700 0.189 0.000 1.321 186 T CA -0.762 61.412 62.100 0.123 0.000 1.067 186 T CB 1.296 70.215 68.868 0.084 0.000 1.235 186 T HN 0.562 nan 8.240 nan 0.000 0.479 187 L N -0.341 121.019 121.223 0.229 0.000 2.397 187 L HA 1.050 5.399 4.340 0.015 0.000 0.251 187 L C -0.840 176.142 176.870 0.187 0.000 1.064 187 L CA -0.736 54.230 54.840 0.210 0.000 0.859 187 L CB 1.985 44.178 42.059 0.224 0.000 1.468 187 L HN 0.583 nan 8.230 nan 0.000 0.411 188 S N -0.419 115.425 115.700 0.240 0.000 2.599 188 S HA 0.855 5.334 4.470 0.015 0.000 0.287 188 S C -0.890 173.977 174.600 0.446 0.000 1.105 188 S CA -0.734 57.622 58.200 0.260 0.000 0.899 188 S CB 1.624 64.896 63.200 0.120 0.000 1.100 188 S HN 0.870 nan 8.310 nan 0.000 0.482 189 S N 0.987 116.960 115.700 0.455 0.000 2.549 189 S HA 0.778 5.257 4.470 0.015 0.000 0.280 189 S C -1.268 173.650 174.600 0.530 0.000 1.109 189 S CA -0.594 57.935 58.200 0.547 0.000 0.905 189 S CB 1.297 64.871 63.200 0.622 0.000 1.081 189 S HN 0.992 nan 8.310 nan 0.000 0.477 190 S N 2.512 118.429 115.700 0.361 0.000 2.659 190 S HA 0.695 5.174 4.470 0.015 0.000 0.312 190 S C -0.810 173.620 174.600 -0.283 0.000 1.114 190 S CA -0.658 57.609 58.200 0.112 0.000 1.063 190 S CB 1.154 64.513 63.200 0.265 0.000 0.996 190 S HN 0.765 nan 8.310 nan 0.000 0.478 191 V N 3.073 122.588 119.914 -0.664 0.000 2.630 191 V HA 0.811 4.940 4.120 0.015 0.000 0.305 191 V C -0.685 175.112 176.094 -0.496 0.000 1.046 191 V CA 0.001 61.815 62.300 -0.810 0.000 0.934 191 V CB 2.151 33.112 31.823 -1.436 0.000 1.003 191 V HN 1.082 nan 8.190 nan 0.000 0.451 192 T N 5.658 119.984 114.554 -0.381 0.000 2.881 192 T HA 0.616 4.975 4.350 0.015 0.000 0.291 192 T C -0.613 173.957 174.700 -0.216 0.000 0.990 192 T CA -0.319 61.626 62.100 -0.260 0.000 0.976 192 T CB 1.330 70.074 68.868 -0.206 0.000 0.970 192 T HN 0.892 nan 8.240 nan 0.000 0.438 193 V N 0.688 120.500 119.914 -0.170 0.000 3.166 193 V HA 0.822 4.951 4.120 0.015 0.000 0.317 193 V C 0.399 176.464 176.094 -0.048 0.000 1.136 193 V CA -1.313 60.924 62.300 -0.104 0.000 1.035 193 V CB 1.215 32.987 31.823 -0.085 0.000 1.110 193 V HN 0.876 nan 8.190 nan 0.000 0.450 194 T N -0.128 114.417 114.554 -0.015 0.000 2.919 194 T HA 0.206 4.565 4.350 0.015 0.000 0.302 194 T C 1.458 176.185 174.700 0.045 0.000 1.031 194 T CA 0.231 62.336 62.100 0.008 0.000 1.127 194 T CB 0.830 69.705 68.868 0.012 0.000 0.952 194 T HN 1.219 nan 8.240 nan 0.000 0.540 195 S N 2.570 118.300 115.700 0.050 0.000 2.372 195 S HA -0.157 4.322 4.470 0.015 0.000 0.227 195 S C 1.292 175.950 174.600 0.096 0.000 1.044 195 S CA 0.988 59.239 58.200 0.084 0.000 1.050 195 S CB -0.877 62.358 63.200 0.059 0.000 0.901 195 S HN 0.740 nan 8.310 nan 0.000 0.447 199 W N 4.502 125.802 121.300 0.000 0.000 2.819 199 W HA 0.658 5.332 4.660 0.024 0.000 0.337 199 W C -2.765 173.759 176.519 0.008 0.000 1.077 199 W CA -1.914 55.437 57.345 0.009 0.000 1.226 199 W CB 1.416 30.882 29.460 0.010 0.000 1.419 199 W HN -0.139 nan 8.180 nan 0.000 0.502 203 Q N 1.482 121.317 119.800 0.058 0.000 2.315 203 Q HA 0.663 5.011 4.340 0.015 0.000 0.273 203 Q C -1.571 174.525 176.000 0.160 0.000 1.053 203 Q CA -0.199 55.657 55.803 0.088 0.000 0.817 203 Q CB 1.952 30.742 28.738 0.087 0.000 1.326 203 Q HN 0.170 nan 8.270 nan 0.000 0.423 204 S N 3.239 119.024 115.700 0.143 0.000 2.531 204 S HA 0.422 4.901 4.470 0.015 0.000 0.279 204 S C -0.251 174.476 174.600 0.211 0.000 1.305 204 S CA -0.135 58.182 58.200 0.195 0.000 1.058 204 S CB 0.145 63.425 63.200 0.132 0.000 0.899 204 S HN 0.495 nan 8.310 nan 0.000 0.493 205 I N 2.733 123.471 120.570 0.280 0.000 2.433 205 I HA 0.431 4.610 4.170 0.015 0.000 0.292 205 I C 0.238 176.509 176.117 0.256 0.000 1.001 205 I CA -0.068 61.388 61.300 0.260 0.000 1.119 205 I CB 2.093 40.210 38.000 0.195 0.000 1.289 205 I HN 0.549 nan 8.210 nan 0.000 0.438 209 N N 1.132 119.598 118.700 -0.390 0.000 2.342 209 N HA 0.696 5.444 4.740 0.015 0.000 0.293 209 N C -1.173 174.198 175.510 -0.230 0.000 1.026 209 N CA -0.603 52.309 53.050 -0.231 0.000 0.857 209 N CB 2.156 40.550 38.487 -0.154 0.000 1.256 209 N HN 0.718 nan 8.380 nan 0.000 0.484 210 V N 1.120 120.921 119.914 -0.187 0.000 2.349 210 V HA 0.734 4.863 4.120 0.015 0.000 0.284 210 V C -0.386 175.630 176.094 -0.129 0.000 1.014 210 V CA -0.779 61.413 62.300 -0.181 0.000 0.826 210 V CB 0.953 32.656 31.823 -0.201 0.000 1.009 210 V HN 0.858 nan 8.190 nan 0.000 0.431 211 A N 3.676 126.429 122.820 -0.111 0.000 2.305 211 A HA 0.667 4.996 4.320 0.015 0.000 0.322 211 A C -0.428 177.134 177.584 -0.036 0.000 1.187 211 A CA -0.428 51.569 52.037 -0.068 0.000 0.825 211 A CB 0.445 19.407 19.000 -0.064 0.000 1.164 211 A HN 0.955 nan 8.150 nan 0.000 0.498 212 H N 4.123 123.110 119.070 -0.138 0.000 2.887 212 H HA 0.292 4.855 4.556 0.011 0.000 0.300 212 H C -2.340 172.933 175.328 -0.091 0.000 1.038 212 H CA -1.948 54.009 56.048 -0.152 0.000 1.352 212 H CB 1.802 31.471 29.762 -0.155 0.000 1.473 212 H HN 0.390 nan 8.280 nan 0.000 0.503 213 P HA -0.131 nan 4.420 nan 0.000 0.215 213 P C 1.465 178.607 177.300 -0.262 0.000 1.157 213 P CA 1.893 64.886 63.100 -0.179 0.000 0.863 213 P CB 0.211 31.835 31.700 -0.126 0.000 0.787 214 A N -0.654 121.904 122.820 -0.437 0.000 1.971 214 A HA -0.232 4.097 4.320 0.015 0.000 0.222 214 A C 2.111 179.503 177.584 -0.320 0.000 1.182 214 A CA 2.608 54.397 52.037 -0.413 0.000 0.649 214 A CB -1.392 17.290 19.000 -0.530 0.000 0.818 214 A HN 0.228 nan 8.150 nan 0.000 0.458 215 S N -1.557 113.919 115.700 -0.372 0.000 2.512 215 S HA 0.253 4.732 4.470 0.015 0.000 0.216 215 S C 0.500 175.083 174.600 -0.029 0.000 1.006 215 S CA 0.504 58.667 58.200 -0.061 0.000 0.915 215 S CB 0.329 63.629 63.200 0.166 0.000 0.824 215 S HN 0.638 nan 8.310 nan 0.000 0.497 216 S N 2.020 117.677 115.700 -0.073 0.000 3.667 216 S HA -0.119 4.360 4.470 0.015 0.000 0.405 216 S C -0.344 174.252 174.600 -0.007 0.000 0.913 216 S CA 0.498 58.674 58.200 -0.040 0.000 1.288 216 S CB -1.650 61.529 63.200 -0.035 0.000 0.905 216 S HN 0.577 nan 8.310 nan 0.000 0.550 217 T N 2.247 116.809 114.554 0.014 0.000 2.841 217 T HA 0.550 4.909 4.350 0.015 0.000 0.285 217 T C -0.453 174.247 174.700 -0.000 0.000 0.991 217 T CA -0.778 61.336 62.100 0.023 0.000 0.966 217 T CB 1.709 70.616 68.868 0.065 0.000 0.962 217 T HN 0.109 nan 8.240 nan 0.000 0.438 218 K N 3.147 123.534 120.400 -0.021 0.000 2.545 218 K HA 0.529 4.858 4.320 0.015 0.000 0.252 218 K C -1.578 174.992 176.600 -0.051 0.000 0.948 218 K CA -0.685 55.577 56.287 -0.042 0.000 0.827 218 K CB 1.610 34.087 32.500 -0.038 0.000 1.128 218 K HN 0.462 nan 8.250 nan 0.000 0.429 219 V N 4.792 124.661 119.914 -0.075 0.000 2.350 219 V HA 0.274 4.403 4.120 0.015 0.000 0.285 219 V C -0.378 175.658 176.094 -0.097 0.000 1.014 219 V CA -0.943 61.309 62.300 -0.079 0.000 0.831 219 V CB 1.484 33.249 31.823 -0.098 0.000 1.000 219 V HN 0.589 nan 8.190 nan 0.000 0.433 220 D N 4.176 124.531 120.400 -0.074 0.000 2.225 220 D HA 0.404 5.053 4.640 0.015 0.000 0.248 220 D C -0.256 176.004 176.300 -0.067 0.000 1.096 220 D CA -0.482 53.469 54.000 -0.082 0.000 0.863 220 D CB 2.345 43.114 40.800 -0.051 0.000 1.156 220 D HN 0.229 nan 8.370 nan 0.000 0.450 221 K N 1.761 122.107 120.400 -0.089 0.000 2.425 221 K HA 0.182 4.511 4.320 0.015 0.000 0.259 221 K C -0.582 176.015 176.600 -0.006 0.000 0.978 221 K CA -0.832 55.426 56.287 -0.048 0.000 0.883 221 K CB 1.134 33.588 32.500 -0.075 0.000 1.110 221 K HN 0.030 nan 8.250 nan 0.000 0.436 222 K N 4.974 125.400 120.400 0.043 0.000 2.339 222 K HA 0.234 4.563 4.320 0.015 0.000 0.286 222 K C -0.206 176.478 176.600 0.140 0.000 1.050 222 K CA -0.133 56.211 56.287 0.096 0.000 0.956 222 K CB 0.292 32.843 32.500 0.085 0.000 0.990 222 K HN 0.427 nan 8.250 nan 0.000 0.475 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.215 63.100 0.192 0.000 0.800 227 P CB 0.000 31.594 31.700 -0.176 0.000 0.726