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 1aq0_1_A DATA FIRST_RESID 1 DATA SEQUENCE IGVCYGMSAN NLPAASTVVS MFKSNGIKSM RLYAPNQAAL QAVGGTGINV DATA SEQUENCE VVGAPNDVLS NLAASPAAAA SWVKSNIQAY PKVSFRYVCV GNEVAGGATR DATA SEQUENCE NLVPAMKNVH GALVAAGLGH IKVTTSVSQA ILGVFSPPSA GSFTGEAAAF DATA SEQUENCE MGPVVQFLAR TNAPLMANIY PYLAWAYNPS AMDMGYALFN ASGTVVRDGA DATA SEQUENCE YGYQNLFDTT VDAFYTAMGK HGGSSVKLVV SESGWPSGGG TAATPANARF DATA SEQUENCE YNQHLINHVG RGTPRHPGAI ETYIFAMFNE NQKDSGVEQN WGLFYPNMQH DATA SEQUENCE VYPINF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.022 176.117 -0.158 0.000 1.063 1 I CA 0.000 61.252 61.300 -0.081 0.000 1.566 1 I CB 0.000 38.024 38.000 0.040 0.000 1.214 2 G N 3.794 112.411 108.800 -0.305 0.000 2.537 2 G HA2 0.759 4.719 3.960 0.000 0.000 0.323 2 G HA3 0.759 4.719 3.960 0.000 0.000 0.323 2 G C -1.760 173.152 174.900 0.021 0.000 1.207 2 G CA -0.717 44.221 45.100 -0.270 0.000 0.976 2 G HN 0.563 nan 8.290 nan 0.000 0.487 3 V N -0.728 119.336 119.914 0.251 0.000 2.841 3 V HA 0.308 4.429 4.120 0.000 0.000 0.310 3 V C -0.402 175.960 176.094 0.446 0.000 1.090 3 V CA -0.795 61.655 62.300 0.250 0.000 0.930 3 V CB 1.873 33.637 31.823 -0.098 0.000 1.014 3 V HN 0.949 nan 8.190 nan 0.000 0.425 4 C N 4.252 123.788 119.300 0.394 0.000 2.499 4 C HA 0.275 4.735 4.460 0.000 0.000 0.386 4 C C 0.093 175.344 174.990 0.435 0.000 1.293 4 C CA -0.535 58.741 59.018 0.431 0.000 1.884 4 C CB -0.467 27.616 27.740 0.572 0.000 2.509 4 C HN 0.771 nan 8.230 nan 0.000 0.566 5 Y N 3.395 123.889 120.300 0.323 0.000 2.821 5 Y HA 0.431 4.981 4.550 0.000 0.000 0.331 5 Y C 0.694 176.790 175.900 0.327 0.000 1.251 5 Y CA -1.057 57.222 58.100 0.297 0.000 1.494 5 Y CB -0.059 38.527 38.460 0.210 0.000 1.493 5 Y HN 0.828 nan 8.280 nan 0.000 0.496 6 G N 3.760 112.844 108.800 0.474 0.000 2.442 6 G HA2 0.321 4.281 3.960 0.000 0.000 0.249 6 G HA3 0.321 4.281 3.960 0.000 0.000 0.249 6 G C 0.187 175.240 174.900 0.255 0.000 1.263 6 G CA -0.530 44.743 45.100 0.288 0.000 0.846 6 G HN 0.696 nan 8.290 nan 0.000 0.555 7 M N 1.382 121.053 119.600 0.120 0.000 2.596 7 M HA 0.131 4.611 4.480 0.000 0.000 0.364 7 M C 0.680 177.016 176.300 0.060 0.000 1.158 7 M CA -0.109 55.233 55.300 0.071 0.000 0.940 7 M CB 0.983 33.556 32.600 -0.046 0.000 1.388 7 M HN 0.323 nan 8.290 nan 0.000 0.522 8 S N 2.163 117.909 115.700 0.077 0.000 4.183 8 S HA 0.611 5.081 4.470 0.000 0.000 0.195 8 S C 0.104 174.750 174.600 0.077 0.000 1.421 8 S CA -0.354 57.886 58.200 0.065 0.000 0.920 8 S CB -0.410 62.831 63.200 0.067 0.000 1.525 8 S HN 0.464 nan 8.310 nan 0.000 0.447 9 A N 2.213 125.068 122.820 0.059 0.000 2.601 9 A HA 0.653 4.973 4.320 0.000 0.000 0.291 9 A C -0.067 177.531 177.584 0.024 0.000 1.075 9 A CA -1.003 51.064 52.037 0.050 0.000 0.671 9 A CB 0.820 19.856 19.000 0.061 0.000 1.277 9 A HN 0.440 nan 8.150 nan 0.000 0.417 10 N N -0.284 118.426 118.700 0.016 0.000 2.204 10 N HA 0.078 4.818 4.740 0.000 0.000 0.219 10 N C -0.171 175.333 175.510 -0.010 0.000 1.151 10 N CA 0.381 53.434 53.050 0.004 0.000 0.867 10 N CB 0.233 38.726 38.487 0.010 0.000 1.043 10 N HN 0.507 nan 8.380 nan 0.000 0.516 11 N N 0.215 118.901 118.700 -0.022 0.000 2.377 11 N HA 0.143 4.883 4.740 0.000 0.000 0.259 11 N C -0.743 174.705 175.510 -0.103 0.000 1.332 11 N CA -0.354 52.671 53.050 -0.042 0.000 0.877 11 N CB -0.082 38.394 38.487 -0.019 0.000 1.299 11 N HN 0.091 nan 8.380 nan 0.000 0.501 12 L N 0.479 121.617 121.223 -0.143 0.000 2.439 12 L HA 0.506 4.846 4.340 0.000 0.000 0.261 12 L C -1.716 175.010 176.870 -0.239 0.000 1.153 12 L CA -1.670 52.983 54.840 -0.312 0.000 0.808 12 L CB 0.068 41.948 42.059 -0.298 0.000 1.126 12 L HN -0.108 nan 8.230 nan 0.000 0.460 13 P HA 0.137 nan 4.420 nan 0.000 0.272 13 P C -0.705 176.562 177.300 -0.057 0.000 1.240 13 P CA -0.404 62.605 63.100 -0.151 0.000 0.791 13 P CB 0.518 32.135 31.700 -0.138 0.000 0.978 14 A N 1.384 124.194 122.820 -0.018 0.000 2.466 14 A HA 0.345 4.666 4.320 0.000 0.000 0.238 14 A C 1.652 179.271 177.584 0.059 0.000 1.074 14 A CA 0.428 52.475 52.037 0.017 0.000 0.774 14 A CB -0.527 18.477 19.000 0.007 0.000 1.015 14 A HN 0.605 nan 8.150 nan 0.000 0.498 15 A N 1.341 124.217 122.820 0.093 0.000 1.948 15 A HA -0.133 4.187 4.320 0.000 0.000 0.220 15 A C 2.391 180.015 177.584 0.067 0.000 1.177 15 A CA 2.583 54.710 52.037 0.150 0.000 0.636 15 A CB -1.199 17.872 19.000 0.119 0.000 0.815 15 A HN 1.656 nan 8.150 nan 0.000 0.449 16 S N -1.065 114.651 115.700 0.027 0.000 2.402 16 S HA -0.131 4.340 4.470 0.000 0.000 0.229 16 S C 1.769 176.366 174.600 -0.006 0.000 1.021 16 S CA 1.778 59.978 58.200 0.001 0.000 0.974 16 S CB -1.008 62.191 63.200 -0.001 0.000 0.800 16 S HN 0.515 nan 8.310 nan 0.000 0.484 17 T N 2.248 116.803 114.554 0.002 0.000 2.857 17 T HA 0.058 4.408 4.350 0.000 0.000 0.266 17 T C 1.927 176.621 174.700 -0.010 0.000 1.048 17 T CA 1.150 63.246 62.100 -0.006 0.000 1.139 17 T CB -0.463 68.401 68.868 -0.006 0.000 0.874 17 T HN 0.286 nan 8.240 nan 0.000 0.455 18 V N 1.379 121.297 119.914 0.005 0.000 2.343 18 V HA -0.137 3.984 4.120 0.000 0.000 0.247 18 V C 2.663 178.746 176.094 -0.017 0.000 1.051 18 V CA 1.258 63.548 62.300 -0.016 0.000 1.036 18 V CB -0.753 30.983 31.823 -0.145 0.000 0.654 18 V HN 0.297 nan 8.190 nan 0.000 0.451 19 V N -0.222 119.646 119.914 -0.076 0.000 2.407 19 V HA -0.245 3.875 4.120 0.000 0.000 0.248 19 V C 2.579 178.669 176.094 -0.007 0.000 1.055 19 V CA 2.278 64.515 62.300 -0.105 0.000 1.049 19 V CB -0.576 31.174 31.823 -0.121 0.000 0.662 19 V HN 0.550 nan 8.190 nan 0.000 0.455 20 S N -0.543 115.147 115.700 -0.015 0.000 2.382 20 S HA -0.177 4.294 4.470 0.000 0.000 0.228 20 S C 1.923 176.507 174.600 -0.026 0.000 1.027 20 S CA 1.748 59.938 58.200 -0.016 0.000 0.991 20 S CB -0.307 62.879 63.200 -0.022 0.000 0.823 20 S HN 0.505 nan 8.310 nan 0.000 0.469 21 M N -0.258 119.306 119.600 -0.060 0.000 2.159 21 M HA -0.064 4.417 4.480 0.000 0.000 0.263 21 M C 1.631 177.829 176.300 -0.170 0.000 1.063 21 M CA 1.350 56.541 55.300 -0.182 0.000 1.110 21 M CB -0.444 31.919 32.600 -0.397 0.000 1.374 21 M HN 0.230 nan 8.290 nan 0.000 0.411 22 F N 0.983 120.775 119.950 -0.262 0.000 2.102 22 F HA -0.198 4.330 4.527 0.000 0.000 0.298 22 F C 2.367 178.059 175.800 -0.179 0.000 1.105 22 F CA 1.593 59.445 58.000 -0.247 0.000 1.239 22 F CB -0.471 38.402 39.000 -0.212 0.000 0.991 22 F HN 0.013 nan 8.300 nan 0.000 0.474 23 K N -0.000 120.438 120.400 0.063 0.000 2.002 23 K HA -0.159 4.162 4.320 0.000 0.000 0.209 23 K C 2.218 178.813 176.600 -0.008 0.000 1.048 23 K CA 1.883 58.179 56.287 0.014 0.000 0.930 23 K CB -0.617 31.888 32.500 0.007 0.000 0.714 23 K HN 0.298 nan 8.250 nan 0.000 0.438 24 S N 1.057 116.750 115.700 -0.013 0.000 2.442 24 S HA -0.075 4.395 4.470 0.000 0.000 0.236 24 S C 1.461 176.076 174.600 0.025 0.000 1.007 24 S CA 0.992 59.194 58.200 0.004 0.000 0.965 24 S CB -0.200 63.003 63.200 0.006 0.000 0.773 24 S HN 0.235 nan 8.310 nan 0.000 0.504 25 N N 1.024 119.717 118.700 -0.011 0.000 2.280 25 N HA 0.169 4.909 4.740 0.000 0.000 0.192 25 N C 1.075 176.587 175.510 0.004 0.000 1.109 25 N CA 0.687 53.766 53.050 0.048 0.000 0.855 25 N CB 0.567 39.067 38.487 0.022 0.000 0.974 25 N HN 0.661 nan 8.380 nan 0.000 0.482 26 G N 1.686 110.454 108.800 -0.053 0.000 2.137 26 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 26 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 26 G C 0.011 174.834 174.900 -0.128 0.000 1.002 26 G CA -0.256 44.820 45.100 -0.040 0.000 0.702 26 G HN 0.291 nan 8.290 nan 0.000 0.515 27 I N 0.337 120.737 120.570 -0.283 0.000 2.379 27 I HA 0.195 4.365 4.170 0.000 0.000 0.290 27 I C 1.540 177.624 176.117 -0.055 0.000 1.063 27 I CA -0.212 60.885 61.300 -0.339 0.000 1.351 27 I CB 1.039 38.607 38.000 -0.720 0.000 1.410 27 I HN 0.056 nan 8.210 nan 0.000 0.505 28 K N 3.087 123.465 120.400 -0.037 0.000 2.243 28 K HA 0.101 4.421 4.320 0.000 0.000 0.201 28 K C 0.248 176.878 176.600 0.050 0.000 1.051 28 K CA 0.603 56.894 56.287 0.008 0.000 0.970 28 K CB 0.173 32.664 32.500 -0.015 0.000 0.755 28 K HN 0.535 nan 8.250 nan 0.000 0.465 29 S N 0.182 115.931 115.700 0.081 0.000 2.570 29 S HA 0.509 4.979 4.470 0.000 0.000 0.286 29 S C -1.102 173.709 174.600 0.351 0.000 1.099 29 S CA -0.878 57.423 58.200 0.168 0.000 0.913 29 S CB 2.280 65.556 63.200 0.126 0.000 1.085 29 S HN 0.118 nan 8.310 nan 0.000 0.480 30 M N 2.436 122.238 119.600 0.337 0.000 2.327 30 M HA 0.514 4.995 4.480 0.000 0.000 0.298 30 M C -1.402 175.035 176.300 0.229 0.000 1.065 30 M CA -0.510 54.974 55.300 0.305 0.000 0.916 30 M CB 1.837 34.363 32.600 -0.123 0.000 1.630 30 M HN 0.721 nan 8.290 nan 0.000 0.442 31 R N 5.144 125.767 120.500 0.206 0.000 2.295 31 R HA 0.669 5.009 4.340 0.000 0.000 0.324 31 R C -1.974 174.283 176.300 -0.073 0.000 0.968 31 R CA -0.449 55.606 56.100 -0.076 0.000 0.837 31 R CB 1.070 31.186 30.300 -0.308 0.000 1.133 31 R HN 0.823 nan 8.270 nan 0.000 0.450 32 L N 4.654 125.802 121.223 -0.124 0.000 2.325 32 L HA 0.352 4.693 4.340 0.000 0.000 0.278 32 L C -0.122 176.638 176.870 -0.184 0.000 1.023 32 L CA -0.719 54.077 54.840 -0.074 0.000 0.811 32 L CB 1.671 43.715 42.059 -0.026 0.000 1.249 32 L HN 0.759 nan 8.230 nan 0.000 0.431 33 Y N 1.405 121.736 120.300 0.051 0.000 2.511 33 Y HA 0.410 4.960 4.550 0.001 0.000 0.279 33 Y C 0.895 176.834 175.900 0.064 0.000 1.157 33 Y CA 0.041 58.177 58.100 0.060 0.000 1.300 33 Y CB 0.455 38.957 38.460 0.070 0.000 1.052 33 Y HN 0.596 nan 8.280 nan 0.000 0.529 34 A N 0.127 123.045 122.820 0.163 0.000 2.604 34 A HA 0.504 4.824 4.320 0.000 0.000 0.295 34 A C -2.794 174.851 177.584 0.102 0.000 1.067 34 A CA -1.494 50.636 52.037 0.156 0.000 0.683 34 A CB 0.848 19.924 19.000 0.128 0.000 1.281 34 A HN -0.134 nan 8.150 nan 0.000 0.407 35 P HA 0.029 nan 4.420 nan 0.000 0.230 35 P C -0.632 176.640 177.300 -0.046 0.000 1.791 35 P CA -0.095 63.007 63.100 0.003 0.000 1.020 35 P CB -0.469 31.169 31.700 -0.102 0.000 1.977 36 N N 2.157 120.820 118.700 -0.061 0.000 2.440 36 N HA -0.044 4.696 4.740 0.000 0.000 0.265 36 N C 0.968 176.409 175.510 -0.116 0.000 1.239 36 N CA 0.268 53.269 53.050 -0.081 0.000 0.909 36 N CB 0.803 39.215 38.487 -0.124 0.000 1.066 36 N HN 0.255 nan 8.380 nan 0.000 0.474 37 Q N 3.177 122.942 119.800 -0.058 0.000 2.084 37 Q HA -0.161 4.180 4.340 0.000 0.000 0.202 37 Q C 1.977 177.952 176.000 -0.042 0.000 0.978 37 Q CA 2.176 57.968 55.803 -0.020 0.000 0.844 37 Q CB -0.092 28.683 28.738 0.062 0.000 0.898 37 Q HN 0.812 nan 8.270 nan 0.000 0.426 38 A N 1.060 123.859 122.820 -0.034 0.000 1.902 38 A HA -0.137 4.183 4.320 0.000 0.000 0.217 38 A C 2.294 179.852 177.584 -0.044 0.000 1.181 38 A CA 1.656 53.680 52.037 -0.022 0.000 0.623 38 A CB -0.882 18.113 19.000 -0.010 0.000 0.818 38 A HN 0.402 nan 8.150 nan 0.000 0.443 39 A N -0.309 122.465 122.820 -0.077 0.000 1.873 39 A HA -0.001 4.319 4.320 0.000 0.000 0.215 39 A C 2.156 179.643 177.584 -0.162 0.000 1.186 39 A CA 1.432 53.426 52.037 -0.072 0.000 0.616 39 A CB -0.611 18.326 19.000 -0.105 0.000 0.823 39 A HN 0.460 nan 8.150 nan 0.000 0.442 40 L N -0.919 120.130 121.223 -0.290 0.000 2.131 40 L HA -0.241 4.099 4.340 0.000 0.000 0.210 40 L C 2.843 179.487 176.870 -0.376 0.000 1.092 40 L CA 1.425 55.954 54.840 -0.519 0.000 0.759 40 L CB -0.520 40.881 42.059 -1.096 0.000 0.903 40 L HN 0.497 nan 8.230 nan 0.000 0.435 41 Q N -0.403 119.293 119.800 -0.174 0.000 2.083 41 Q HA -0.124 4.217 4.340 0.000 0.000 0.198 41 Q C 2.418 178.404 176.000 -0.024 0.000 0.969 41 Q CA 1.521 57.333 55.803 0.015 0.000 0.838 41 Q CB -0.186 28.596 28.738 0.073 0.000 0.900 41 Q HN 0.540 nan 8.270 nan 0.000 0.436 42 A N 0.019 122.807 122.820 -0.052 0.000 2.014 42 A HA -0.058 4.262 4.320 0.000 0.000 0.218 42 A C 2.075 179.609 177.584 -0.082 0.000 1.163 42 A CA 0.834 52.842 52.037 -0.049 0.000 0.652 42 A CB -0.317 18.664 19.000 -0.032 0.000 0.808 42 A HN 0.268 nan 8.150 nan 0.000 0.449 43 V N 0.075 119.912 119.914 -0.129 0.000 3.306 43 V HA 0.163 4.284 4.120 0.000 0.000 0.264 43 V C 1.404 177.407 176.094 -0.152 0.000 1.149 43 V CA 0.742 62.943 62.300 -0.165 0.000 1.143 43 V CB -0.759 30.928 31.823 -0.227 0.000 0.767 43 V HN 0.502 nan 8.190 nan 0.000 0.476 44 G N -0.460 108.268 108.800 -0.121 0.000 2.380 44 G HA2 0.397 4.357 3.960 0.000 0.000 0.242 44 G HA3 0.397 4.357 3.960 0.000 0.000 0.242 44 G C 1.083 175.946 174.900 -0.061 0.000 1.298 44 G CA 0.333 45.381 45.100 -0.088 0.000 0.878 44 G HN 1.302 nan 8.290 nan 0.000 0.542 45 G N 1.057 109.822 108.800 -0.058 0.000 2.155 45 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 45 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 45 G C 1.138 176.012 174.900 -0.044 0.000 0.983 45 G CA 1.492 46.567 45.100 -0.041 0.000 0.676 45 G HN 1.766 nan 8.290 nan 0.000 0.528 46 T N -3.381 111.137 114.554 -0.060 0.000 3.022 46 T HA 0.452 4.803 4.350 0.000 0.000 0.250 46 T C 2.417 177.089 174.700 -0.047 0.000 1.060 46 T CA 1.609 63.677 62.100 -0.053 0.000 1.013 46 T CB 0.520 69.347 68.868 -0.067 0.000 0.982 46 T HN 2.110 nan 8.240 nan 0.000 0.508 47 G N 1.685 110.452 108.800 -0.055 0.000 2.199 47 G HA2 -0.217 3.744 3.960 0.000 0.000 0.254 47 G HA3 -0.217 3.744 3.960 0.000 0.000 0.254 47 G C 0.077 174.950 174.900 -0.045 0.000 0.982 47 G CA 0.025 45.099 45.100 -0.044 0.000 0.632 47 G HN 0.658 nan 8.290 nan 0.000 0.529 48 I N 2.137 122.671 120.570 -0.060 0.000 2.533 48 I HA 0.116 4.286 4.170 0.000 0.000 0.284 48 I C 0.305 176.382 176.117 -0.067 0.000 1.109 48 I CA -0.581 60.689 61.300 -0.050 0.000 1.412 48 I CB 0.364 38.315 38.000 -0.081 0.000 1.396 48 I HN 0.082 nan 8.210 nan 0.000 0.543 49 N N 5.962 124.649 118.700 -0.021 0.000 2.513 49 N HA 0.225 4.965 4.740 0.000 0.000 0.268 49 N C -0.671 174.840 175.510 0.002 0.000 1.180 49 N CA -0.124 52.917 53.050 -0.016 0.000 0.948 49 N CB 1.777 40.276 38.487 0.019 0.000 1.083 49 N HN 0.213 nan 8.380 nan 0.000 0.455 50 V N 2.128 122.020 119.914 -0.037 0.000 2.540 50 V HA 0.301 4.422 4.120 0.000 0.000 0.302 50 V C 0.024 176.177 176.094 0.098 0.000 1.035 50 V CA -0.842 61.450 62.300 -0.013 0.000 0.873 50 V CB 2.119 33.835 31.823 -0.178 0.000 0.992 50 V HN 0.283 nan 8.190 nan 0.000 0.428 51 V N 5.488 125.455 119.914 0.089 0.000 2.347 51 V HA 0.425 4.545 4.120 0.000 0.000 0.280 51 V C -0.130 176.007 176.094 0.073 0.000 1.021 51 V CA -0.497 61.857 62.300 0.091 0.000 0.847 51 V CB 1.731 33.513 31.823 -0.068 0.000 0.990 51 V HN 0.617 nan 8.190 nan 0.000 0.444 52 V N 5.411 125.427 119.914 0.171 0.000 2.435 52 V HA 0.894 5.014 4.120 0.000 0.000 0.290 52 V C 0.556 176.739 176.094 0.148 0.000 1.030 52 V CA 0.078 62.480 62.300 0.171 0.000 0.881 52 V CB 1.623 33.618 31.823 0.287 0.000 0.983 52 V HN 0.893 nan 8.190 nan 0.000 0.445 53 G N 4.443 113.306 108.800 0.105 0.000 2.410 53 G HA2 0.693 4.653 3.960 0.000 0.000 0.330 53 G HA3 0.693 4.653 3.960 0.000 0.000 0.330 53 G C -0.569 174.436 174.900 0.175 0.000 1.142 53 G CA -0.272 44.875 45.100 0.079 0.000 0.902 53 G HN 1.371 nan 8.290 nan 0.000 0.491 54 A N 3.195 126.006 122.820 -0.013 0.000 2.273 54 A HA 0.720 5.041 4.320 0.000 0.000 0.320 54 A C -1.964 175.576 177.584 -0.072 0.000 1.358 54 A CA -1.469 50.471 52.037 -0.161 0.000 0.910 54 A CB 0.719 19.299 19.000 -0.699 0.000 1.159 54 A HN 0.536 nan 8.150 nan 0.000 0.526 55 P HA -0.012 nan 4.420 nan 0.000 0.268 55 P C 0.197 177.481 177.300 -0.027 0.000 1.208 55 P CA -0.097 63.023 63.100 0.035 0.000 0.777 55 P CB 0.684 32.431 31.700 0.078 0.000 0.875 56 N N 1.462 120.147 118.700 -0.024 0.000 2.192 56 N HA -0.176 4.565 4.740 0.000 0.000 0.188 56 N C 1.226 176.703 175.510 -0.055 0.000 1.013 56 N CA 1.540 54.558 53.050 -0.054 0.000 0.863 56 N CB -0.738 37.720 38.487 -0.048 0.000 0.990 56 N HN 0.597 nan 8.380 nan 0.000 0.430 57 D N 0.244 120.626 120.400 -0.029 0.000 2.312 57 D HA -0.081 4.560 4.640 0.000 0.000 0.211 57 D C 1.499 177.782 176.300 -0.029 0.000 0.964 57 D CA 0.657 54.642 54.000 -0.024 0.000 0.877 57 D CB -0.266 40.532 40.800 -0.004 0.000 0.924 57 D HN 0.298 nan 8.370 nan 0.000 0.515 58 V N -2.788 117.100 119.914 -0.042 0.000 3.621 58 V HA 0.135 4.255 4.120 0.000 0.000 0.285 58 V C 2.113 178.135 176.094 -0.119 0.000 1.346 58 V CA -0.217 62.048 62.300 -0.058 0.000 1.104 58 V CB -0.341 31.462 31.823 -0.032 0.000 0.913 58 V HN -0.109 nan 8.190 nan 0.000 0.432 59 L N 2.567 123.713 121.223 -0.129 0.000 1.989 59 L HA -0.147 4.193 4.340 0.000 0.000 0.211 59 L C 3.055 179.848 176.870 -0.128 0.000 1.071 59 L CA 2.760 57.509 54.840 -0.153 0.000 0.749 59 L CB -0.992 40.980 42.059 -0.145 0.000 0.890 59 L HN 0.686 nan 8.230 nan 0.000 0.431 60 S N -1.288 114.353 115.700 -0.098 0.000 2.400 60 S HA -0.216 4.255 4.470 0.000 0.000 0.232 60 S C 1.869 176.427 174.600 -0.071 0.000 1.025 60 S CA 1.582 59.734 58.200 -0.081 0.000 0.993 60 S CB -0.822 62.340 63.200 -0.064 0.000 0.808 60 S HN 0.466 nan 8.310 nan 0.000 0.478 61 N N 1.514 120.175 118.700 -0.064 0.000 2.171 61 N HA 0.181 4.921 4.740 0.000 0.000 0.184 61 N C 1.677 177.151 175.510 -0.060 0.000 1.021 61 N CA 1.212 54.234 53.050 -0.047 0.000 0.854 61 N CB -0.430 38.042 38.487 -0.024 0.000 0.994 61 N HN 0.362 nan 8.380 nan 0.000 0.426 62 L N -0.198 120.965 121.223 -0.101 0.000 2.093 62 L HA -0.065 4.275 4.340 0.000 0.000 0.208 62 L C 2.235 179.040 176.870 -0.107 0.000 1.085 62 L CA 1.001 55.766 54.840 -0.125 0.000 0.755 62 L CB -0.454 41.467 42.059 -0.230 0.000 0.904 62 L HN 0.205 nan 8.230 nan 0.000 0.435 63 A N -0.129 122.625 122.820 -0.110 0.000 1.929 63 A HA -0.007 4.313 4.320 0.000 0.000 0.216 63 A C 2.456 179.997 177.584 -0.070 0.000 1.176 63 A CA 1.402 53.379 52.037 -0.100 0.000 0.628 63 A CB -0.461 18.474 19.000 -0.108 0.000 0.816 63 A HN 0.364 nan 8.150 nan 0.000 0.444 64 A N -1.490 121.295 122.820 -0.058 0.000 2.021 64 A HA 0.314 4.635 4.320 0.000 0.000 0.216 64 A C 1.285 178.852 177.584 -0.030 0.000 1.163 64 A CA 1.239 53.252 52.037 -0.041 0.000 0.676 64 A CB -0.207 18.772 19.000 -0.036 0.000 0.818 64 A HN 0.585 nan 8.150 nan 0.000 0.453 65 S N -1.216 114.467 115.700 -0.028 0.000 2.733 65 S HA 0.521 4.991 4.470 0.000 0.000 0.294 65 S C -2.472 172.121 174.600 -0.010 0.000 1.149 65 S CA -1.254 56.937 58.200 -0.015 0.000 1.034 65 S CB 1.570 64.766 63.200 -0.007 0.000 1.015 65 S HN -0.033 nan 8.310 nan 0.000 0.486 66 P HA -0.011 nan 4.420 nan 0.000 0.218 66 P C 1.338 178.645 177.300 0.012 0.000 1.149 66 P CA 1.235 64.335 63.100 0.001 0.000 0.817 66 P CB 0.157 31.859 31.700 0.004 0.000 0.785 67 A N -0.058 122.769 122.820 0.011 0.000 1.930 67 A HA -0.081 4.239 4.320 0.000 0.000 0.217 67 A C 2.275 179.878 177.584 0.031 0.000 1.175 67 A CA 1.901 53.949 52.037 0.018 0.000 0.627 67 A CB -1.511 17.496 19.000 0.012 0.000 0.815 67 A HN 0.191 nan 8.150 nan 0.000 0.443 68 A N -0.177 122.661 122.820 0.030 0.000 1.930 68 A HA 0.216 4.536 4.320 0.000 0.000 0.217 68 A C 2.463 180.101 177.584 0.090 0.000 1.175 68 A CA 1.864 53.932 52.037 0.052 0.000 0.627 68 A CB -0.876 18.142 19.000 0.031 0.000 0.815 68 A HN 0.975 nan 8.150 nan 0.000 0.443 69 A N -0.116 122.738 122.820 0.056 0.000 1.898 69 A HA 0.207 4.527 4.320 0.000 0.000 0.216 69 A C 2.471 180.131 177.584 0.127 0.000 1.181 69 A CA 1.893 53.974 52.037 0.073 0.000 0.620 69 A CB -0.925 18.080 19.000 0.008 0.000 0.819 69 A HN 1.009 nan 8.150 nan 0.000 0.442 70 A N -0.997 121.869 122.820 0.076 0.000 1.969 70 A HA -0.059 4.261 4.320 0.000 0.000 0.218 70 A C 2.441 180.065 177.584 0.067 0.000 1.169 70 A CA 2.024 54.098 52.037 0.060 0.000 0.635 70 A CB -0.769 18.249 19.000 0.030 0.000 0.810 70 A HN 0.513 nan 8.150 nan 0.000 0.445 71 S N -2.048 113.699 115.700 0.078 0.000 2.371 71 S HA -0.172 4.298 4.470 0.000 0.000 0.224 71 S C 1.633 176.280 174.600 0.079 0.000 1.029 71 S CA 1.383 59.618 58.200 0.059 0.000 0.978 71 S CB -0.449 62.785 63.200 0.056 0.000 0.833 71 S HN 0.736 nan 8.310 nan 0.000 0.466 72 W N 1.685 122.970 121.300 -0.026 0.000 2.355 72 W HA -0.117 4.543 4.660 0.000 0.000 0.309 72 W C 2.013 178.510 176.519 -0.037 0.000 1.206 72 W CA 1.530 58.860 57.345 -0.025 0.000 1.284 72 W CB -0.577 28.866 29.460 -0.028 0.000 1.145 72 W HN 0.078 nan 8.180 nan 0.000 0.502 73 V N 1.017 121.065 119.914 0.224 0.000 2.343 73 V HA -0.326 3.794 4.120 0.000 0.000 0.247 73 V C 2.378 178.415 176.094 -0.096 0.000 1.051 73 V CA 2.362 64.699 62.300 0.062 0.000 1.036 73 V CB -0.981 30.903 31.823 0.102 0.000 0.654 73 V HN 0.210 nan 8.190 nan 0.000 0.451 74 K N 0.023 120.385 120.400 -0.063 0.000 2.057 74 K HA -0.154 4.167 4.320 0.000 0.000 0.207 74 K C 2.221 178.736 176.600 -0.142 0.000 1.049 74 K CA 1.881 58.116 56.287 -0.086 0.000 0.931 74 K CB -0.144 32.324 32.500 -0.053 0.000 0.714 74 K HN 0.456 nan 8.250 nan 0.000 0.440 75 S N 0.815 116.409 115.700 -0.176 0.000 2.436 75 S HA 0.036 4.506 4.470 0.000 0.000 0.228 75 S C 1.193 175.650 174.600 -0.238 0.000 1.014 75 S CA 0.730 58.808 58.200 -0.203 0.000 0.950 75 S CB -0.016 63.076 63.200 -0.179 0.000 0.784 75 S HN 0.395 nan 8.310 nan 0.000 0.504 76 N N 0.188 118.657 118.700 -0.385 0.000 2.227 76 N HA 0.253 4.994 4.740 0.000 0.000 0.196 76 N C 0.736 176.133 175.510 -0.188 0.000 1.142 76 N CA 0.304 53.138 53.050 -0.360 0.000 0.887 76 N CB 0.502 38.376 38.487 -1.023 0.000 1.022 76 N HN 0.297 nan 8.380 nan 0.000 0.500 77 I N 0.812 121.222 120.570 -0.266 0.000 3.534 77 I HA 0.074 4.244 4.170 0.000 0.000 0.251 77 I C 1.935 178.029 176.117 -0.037 0.000 1.136 77 I CA 0.515 61.616 61.300 -0.332 0.000 1.475 77 I CB -1.061 36.659 38.000 -0.466 0.000 1.526 77 I HN -0.076 nan 8.210 nan 0.000 0.454 78 Q N 1.304 121.056 119.800 -0.080 0.000 2.226 78 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 78 Q C 2.094 178.051 176.000 -0.071 0.000 0.975 78 Q CA 1.629 57.409 55.803 -0.038 0.000 0.866 78 Q CB -0.146 28.558 28.738 -0.056 0.000 0.915 78 Q HN 0.513 nan 8.270 nan 0.000 0.440 79 A N -0.074 122.633 122.820 -0.189 0.000 2.216 79 A HA -0.094 4.227 4.320 0.000 0.000 0.214 79 A C 0.017 177.233 177.584 -0.614 0.000 1.160 79 A CA 0.661 52.436 52.037 -0.437 0.000 0.725 79 A CB -0.034 18.581 19.000 -0.641 0.000 0.784 79 A HN 0.327 nan 8.150 nan 0.000 0.472 80 Y N -0.571 119.783 120.300 0.089 0.000 2.658 80 Y HA 0.283 4.833 4.550 0.000 0.000 0.362 80 Y C -1.722 174.261 175.900 0.138 0.000 1.017 80 Y CA -2.309 55.857 58.100 0.110 0.000 1.134 80 Y CB 0.787 39.338 38.460 0.151 0.000 1.144 80 Y HN 0.170 nan 8.280 nan 0.000 0.655 81 P HA -0.137 nan 4.420 nan 0.000 0.222 81 P C 0.464 177.822 177.300 0.096 0.000 1.147 81 P CA 1.262 64.438 63.100 0.127 0.000 0.790 81 P CB 0.474 32.213 31.700 0.064 0.000 0.780 82 K N -0.470 119.973 120.400 0.072 0.000 2.444 82 K HA 0.149 4.470 4.320 0.000 0.000 0.193 82 K C 0.496 177.068 176.600 -0.046 0.000 1.024 82 K CA 0.008 56.306 56.287 0.018 0.000 1.077 82 K CB 0.272 32.780 32.500 0.014 0.000 0.833 82 K HN 0.030 nan 8.250 nan 0.000 0.517 83 V N 1.908 121.764 119.914 -0.097 0.000 2.498 83 V HA 0.035 4.156 4.120 0.000 0.000 0.279 83 V C 0.284 176.162 176.094 -0.360 0.000 1.048 83 V CA -0.367 61.715 62.300 -0.365 0.000 0.967 83 V CB 1.601 32.939 31.823 -0.808 0.000 0.988 83 V HN 0.066 nan 8.190 nan 0.000 0.473 84 S N 5.799 121.321 115.700 -0.296 0.000 3.869 84 S HA 0.370 4.840 4.470 0.000 0.000 0.241 84 S C -0.221 174.291 174.600 -0.147 0.000 1.363 84 S CA -0.289 57.827 58.200 -0.140 0.000 0.894 84 S CB -0.822 62.326 63.200 -0.087 0.000 1.519 84 S HN 0.444 nan 8.310 nan 0.000 0.470 85 F N 1.982 121.948 119.950 0.026 0.000 2.529 85 F HA 0.271 4.798 4.527 0.000 0.000 0.365 85 F C 1.554 177.337 175.800 -0.028 0.000 1.102 85 F CA -0.239 57.764 58.000 0.003 0.000 1.271 85 F CB 0.578 39.587 39.000 0.015 0.000 1.120 85 F HN 0.353 nan 8.300 nan 0.000 0.579 86 R N 1.505 122.062 120.500 0.095 0.000 2.144 86 R HA 0.222 4.562 4.340 0.000 0.000 0.195 86 R C -0.894 175.228 176.300 -0.297 0.000 1.077 86 R CA 0.390 56.370 56.100 -0.200 0.000 1.120 86 R CB 0.363 30.442 30.300 -0.370 0.000 1.060 86 R HN 0.549 nan 8.270 nan 0.000 0.520 87 Y N -0.909 119.477 120.300 0.142 0.000 2.581 87 Y HA 0.484 5.034 4.550 0.000 0.000 0.345 87 Y C -0.903 175.045 175.900 0.080 0.000 1.036 87 Y CA -1.263 56.890 58.100 0.088 0.000 1.042 87 Y CB 2.130 40.619 38.460 0.049 0.000 1.289 87 Y HN -0.324 nan 8.280 nan 0.000 0.471 88 V N 1.701 121.756 119.914 0.234 0.000 2.334 88 V HA 0.229 4.349 4.120 0.000 0.000 0.281 88 V C -0.661 175.477 176.094 0.074 0.000 1.016 88 V CA -0.835 61.550 62.300 0.142 0.000 0.832 88 V CB 1.220 33.110 31.823 0.112 0.000 0.999 88 V HN 0.931 nan 8.190 nan 0.000 0.439 89 C N 7.136 126.455 119.300 0.032 0.000 2.225 89 C HA 0.523 4.983 4.460 0.000 0.000 0.328 89 C C 0.378 175.319 174.990 -0.082 0.000 1.187 89 C CA -0.431 58.563 59.018 -0.040 0.000 1.665 89 C CB -0.351 27.344 27.740 -0.074 0.000 2.253 89 C HN 0.671 nan 8.230 nan 0.000 0.497 90 V N 7.717 127.562 119.914 -0.114 0.000 2.356 90 V HA 0.611 4.732 4.120 0.000 0.000 0.258 90 V C 1.030 177.041 176.094 -0.138 0.000 1.065 90 V CA 1.238 63.433 62.300 -0.176 0.000 0.935 90 V CB -0.279 31.420 31.823 -0.207 0.000 1.061 90 V HN 1.407 nan 8.190 nan 0.000 0.484 91 G N 4.383 113.111 108.800 -0.119 0.000 2.716 91 G HA2 -0.149 3.812 3.960 0.000 0.000 0.686 91 G HA3 -0.149 3.812 3.960 0.000 0.000 0.686 91 G C -0.791 174.082 174.900 -0.044 0.000 1.337 91 G CA -0.324 44.724 45.100 -0.086 0.000 0.829 91 G HN 0.992 nan 8.290 nan 0.000 0.599 92 N N 0.751 119.441 118.700 -0.016 0.000 2.519 92 N HA 0.479 5.219 4.740 0.000 0.000 0.286 92 N C 0.259 175.766 175.510 -0.006 0.000 1.079 92 N CA 0.173 53.235 53.050 0.020 0.000 0.878 92 N CB 0.834 39.390 38.487 0.115 0.000 1.375 92 N HN 0.858 nan 8.380 nan 0.000 0.514 93 E N 0.460 120.653 120.200 -0.012 0.000 2.297 93 E HA -0.161 4.190 4.350 0.000 0.000 0.228 93 E C -0.641 175.926 176.600 -0.055 0.000 1.213 93 E CA 0.291 56.681 56.400 -0.016 0.000 0.712 93 E CB -1.314 28.379 29.700 -0.012 0.000 1.202 93 E HN 0.326 nan 8.360 nan 0.000 0.376 94 V N 0.269 120.128 119.914 -0.093 0.000 2.599 94 V HA 0.287 4.407 4.120 0.000 0.000 0.300 94 V C 0.851 176.810 176.094 -0.225 0.000 1.034 94 V CA 1.173 63.377 62.300 -0.160 0.000 1.115 94 V CB 1.080 32.779 31.823 -0.206 0.000 0.934 94 V HN 0.449 nan 8.190 nan 0.000 0.485 95 A N 3.699 126.397 122.820 -0.203 0.000 2.532 95 A HA 0.978 5.298 4.320 0.000 0.000 0.290 95 A C 0.446 177.912 177.584 -0.197 0.000 1.143 95 A CA 0.013 51.928 52.037 -0.204 0.000 0.728 95 A CB 1.353 20.293 19.000 -0.101 0.000 1.317 95 A HN 2.073 nan 8.150 nan 0.000 0.414 96 G N -0.085 108.615 108.800 -0.167 0.000 2.552 96 G HA2 0.112 4.072 3.960 0.000 0.000 0.265 96 G HA3 0.112 4.072 3.960 0.000 0.000 0.265 96 G C 1.217 176.023 174.900 -0.156 0.000 1.234 96 G CA 0.788 45.813 45.100 -0.125 0.000 0.944 96 G HN 2.147 nan 8.290 nan 0.000 0.568 97 G N -0.113 108.618 108.800 -0.114 0.000 2.471 97 G HA2 0.316 4.277 3.960 0.000 0.000 0.219 97 G HA3 0.316 4.277 3.960 0.000 0.000 0.219 97 G C 2.017 176.834 174.900 -0.138 0.000 1.125 97 G CA 2.391 47.426 45.100 -0.109 0.000 0.775 97 G HN 1.891 nan 8.290 nan 0.000 0.548 98 A N 1.097 123.824 122.820 -0.156 0.000 2.070 98 A HA -0.034 4.286 4.320 0.000 0.000 0.220 98 A C 2.592 180.040 177.584 -0.226 0.000 1.159 98 A CA 2.318 54.255 52.037 -0.166 0.000 0.656 98 A CB -0.928 17.981 19.000 -0.152 0.000 0.800 98 A HN 0.504 nan 8.150 nan 0.000 0.453 99 T N -2.128 112.228 114.554 -0.330 0.000 2.977 99 T HA -0.145 4.206 4.350 0.000 0.000 0.271 99 T C 1.733 176.264 174.700 -0.281 0.000 1.105 99 T CA 1.263 63.076 62.100 -0.479 0.000 1.116 99 T CB -0.418 67.846 68.868 -1.006 0.000 0.878 99 T HN 0.588 nan 8.240 nan 0.000 0.509 100 R N 1.119 121.507 120.500 -0.186 0.000 2.189 100 R HA 0.120 4.461 4.340 0.000 0.000 0.218 100 R C 1.768 178.000 176.300 -0.113 0.000 1.074 100 R CA 0.987 57.019 56.100 -0.112 0.000 0.991 100 R CB -0.195 30.055 30.300 -0.083 0.000 0.883 100 R HN 0.410 nan 8.270 nan 0.000 0.457 101 N N 0.366 118.984 118.700 -0.136 0.000 2.412 101 N HA -0.047 4.693 4.740 0.000 0.000 0.184 101 N C 1.392 176.806 175.510 -0.160 0.000 1.101 101 N CA 0.261 53.231 53.050 -0.134 0.000 0.881 101 N CB 0.180 38.590 38.487 -0.128 0.000 0.969 101 N HN 0.066 nan 8.380 nan 0.000 0.459 102 L N 0.985 122.104 121.223 -0.173 0.000 1.955 102 L HA -0.138 4.203 4.340 0.000 0.000 0.213 102 L C 2.140 178.873 176.870 -0.228 0.000 1.072 102 L CA 1.499 56.228 54.840 -0.185 0.000 0.755 102 L CB -0.898 41.065 42.059 -0.160 0.000 0.888 102 L HN -0.106 nan 8.230 nan 0.000 0.432 103 V N -0.026 119.756 119.914 -0.220 0.000 2.295 103 V HA -0.206 3.915 4.120 0.000 0.000 0.246 103 V C -0.170 175.717 176.094 -0.345 0.000 1.049 103 V CA 2.129 64.226 62.300 -0.338 0.000 1.024 103 V CB -1.748 29.943 31.823 -0.221 0.000 0.648 103 V HN 0.351 nan 8.190 nan 0.000 0.447 104 P HA -0.163 nan 4.420 nan 0.000 0.215 104 P C 1.736 178.927 177.300 -0.182 0.000 1.153 104 P CA 2.093 65.094 63.100 -0.165 0.000 0.853 104 P CB -0.157 31.473 31.700 -0.116 0.000 0.788 105 A N -1.057 121.643 122.820 -0.199 0.000 1.902 105 A HA -0.196 4.124 4.320 0.000 0.000 0.217 105 A C 2.199 179.648 177.584 -0.225 0.000 1.181 105 A CA 1.867 53.783 52.037 -0.201 0.000 0.623 105 A CB -1.444 17.428 19.000 -0.213 0.000 0.818 105 A HN 0.100 nan 8.150 nan 0.000 0.443 106 M N -0.873 118.538 119.600 -0.314 0.000 2.117 106 M HA -0.160 4.320 4.480 0.000 0.000 0.262 106 M C 2.175 178.322 176.300 -0.255 0.000 1.065 106 M CA 1.683 56.776 55.300 -0.346 0.000 1.114 106 M CB -0.358 31.866 32.600 -0.627 0.000 1.361 106 M HN 0.335 nan 8.290 nan 0.000 0.408 107 K N 0.158 120.342 120.400 -0.360 0.000 2.026 107 K HA -0.133 4.188 4.320 0.000 0.000 0.208 107 K C 1.740 178.385 176.600 0.076 0.000 1.048 107 K CA 1.341 57.603 56.287 -0.042 0.000 0.929 107 K CB -0.226 32.237 32.500 -0.061 0.000 0.713 107 K HN 0.273 nan 8.250 nan 0.000 0.439 108 N N 0.483 119.173 118.700 -0.017 0.000 2.120 108 N HA -0.125 4.616 4.740 0.000 0.000 0.188 108 N C 1.826 177.345 175.510 0.015 0.000 1.024 108 N CA 0.956 54.005 53.050 -0.002 0.000 0.852 108 N CB -0.359 38.104 38.487 -0.039 0.000 1.003 108 N HN -0.047 nan 8.380 nan 0.000 0.424 109 V N 1.210 121.121 119.914 -0.004 0.000 2.358 109 V HA -0.201 3.920 4.120 0.000 0.000 0.246 109 V C 2.312 178.455 176.094 0.081 0.000 1.047 109 V CA 1.456 63.765 62.300 0.014 0.000 1.035 109 V CB -0.717 31.069 31.823 -0.062 0.000 0.658 109 V HN 0.485 nan 8.190 nan 0.000 0.452 110 H N 0.762 119.870 119.070 0.063 0.000 2.319 110 H HA -0.157 4.400 4.556 0.000 0.000 0.299 110 H C 2.302 177.675 175.328 0.075 0.000 1.092 110 H CA 1.990 58.104 56.048 0.111 0.000 1.302 110 H CB -0.296 29.613 29.762 0.245 0.000 1.373 110 H HN 0.431 nan 8.280 nan 0.000 0.497 111 G N 0.161 108.957 108.800 -0.007 0.000 2.440 111 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 111 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 111 G C 1.939 176.793 174.900 -0.075 0.000 1.154 111 G CA 1.136 46.199 45.100 -0.061 0.000 0.767 111 G HN 0.580 nan 8.290 nan 0.000 0.552 112 A N 0.433 123.234 122.820 -0.031 0.000 1.898 112 A HA 0.138 4.458 4.320 0.000 0.000 0.216 112 A C 2.440 179.999 177.584 -0.041 0.000 1.181 112 A CA 1.186 53.213 52.037 -0.016 0.000 0.620 112 A CB -0.366 18.649 19.000 0.026 0.000 0.819 112 A HN 0.356 nan 8.150 nan 0.000 0.442 113 L N -0.618 120.565 121.223 -0.066 0.000 2.046 113 L HA -0.169 4.171 4.340 0.000 0.000 0.208 113 L C 2.564 179.368 176.870 -0.110 0.000 1.077 113 L CA 1.134 55.922 54.840 -0.087 0.000 0.747 113 L CB -0.576 41.430 42.059 -0.088 0.000 0.896 113 L HN 0.250 nan 8.230 nan 0.000 0.432 114 V N 0.135 119.945 119.914 -0.174 0.000 2.255 114 V HA -0.326 3.795 4.120 0.000 0.000 0.247 114 V C 2.751 178.807 176.094 -0.064 0.000 1.051 114 V CA 1.925 64.143 62.300 -0.137 0.000 1.018 114 V CB -0.965 30.737 31.823 -0.202 0.000 0.641 114 V HN 0.505 nan 8.190 nan 0.000 0.445 115 A N -0.212 122.573 122.820 -0.057 0.000 2.024 115 A HA -0.104 4.216 4.320 0.000 0.000 0.220 115 A C 2.203 179.778 177.584 -0.016 0.000 1.164 115 A CA 2.022 54.043 52.037 -0.027 0.000 0.643 115 A CB -0.582 18.406 19.000 -0.021 0.000 0.806 115 A HN 0.637 nan 8.150 nan 0.000 0.451 116 A N -2.035 120.773 122.820 -0.020 0.000 2.251 116 A HA 0.425 4.745 4.320 0.000 0.000 0.209 116 A C 1.719 179.309 177.584 0.010 0.000 1.187 116 A CA 1.136 53.168 52.037 -0.008 0.000 0.823 116 A CB -0.783 18.207 19.000 -0.016 0.000 0.846 116 A HN 1.899 nan 8.150 nan 0.000 0.486 117 G N -1.135 107.674 108.800 0.014 0.000 2.137 117 G HA2 -0.195 3.765 3.960 0.000 0.000 0.237 117 G HA3 -0.195 3.765 3.960 0.000 0.000 0.237 117 G C 0.270 175.230 174.900 0.100 0.000 1.002 117 G CA 0.344 45.474 45.100 0.050 0.000 0.702 117 G HN 0.573 nan 8.290 nan 0.000 0.515 118 L N 0.439 121.679 121.223 0.029 0.000 3.141 118 L HA 0.375 4.715 4.340 0.000 0.000 0.267 118 L C 2.190 178.935 176.870 -0.209 0.000 1.281 118 L CA 0.241 55.032 54.840 -0.083 0.000 1.037 118 L CB 0.378 42.358 42.059 -0.132 0.000 1.407 118 L HN 0.213 nan 8.230 nan 0.000 0.566 119 G N -0.212 108.571 108.800 -0.028 0.000 2.586 119 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 119 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 119 G C 1.370 176.292 174.900 0.036 0.000 1.128 119 G CA 0.569 45.658 45.100 -0.018 0.000 0.774 119 G HN 0.653 nan 8.290 nan 0.000 0.543 120 H N -0.518 118.586 119.070 0.056 0.000 2.529 120 H HA 0.166 4.723 4.556 0.000 0.000 0.277 120 H C 0.778 176.156 175.328 0.084 0.000 0.999 120 H CA -0.211 55.877 56.048 0.067 0.000 1.256 120 H CB -0.149 29.643 29.762 0.051 0.000 1.402 120 H HN 0.238 nan 8.280 nan 0.000 0.566 121 I N 3.458 123.855 120.570 -0.288 0.000 2.363 121 I HA 0.044 4.215 4.170 0.000 0.000 0.292 121 I C 0.031 176.189 176.117 0.068 0.000 1.075 121 I CA -0.332 60.907 61.300 -0.101 0.000 1.333 121 I CB 0.685 38.581 38.000 -0.174 0.000 1.415 121 I HN -0.121 nan 8.210 nan 0.000 0.502 122 K N 5.613 126.132 120.400 0.199 0.000 2.218 122 K HA 0.395 4.715 4.320 0.000 0.000 0.276 122 K C -0.479 176.276 176.600 0.258 0.000 1.022 122 K CA -0.504 55.942 56.287 0.264 0.000 0.946 122 K CB 1.750 34.458 32.500 0.346 0.000 1.000 122 K HN 0.256 nan 8.250 nan 0.000 0.468 123 V N 2.069 122.110 119.914 0.212 0.000 2.394 123 V HA 0.376 4.497 4.120 0.000 0.000 0.282 123 V C 0.634 176.814 176.094 0.145 0.000 1.031 123 V CA -0.363 62.048 62.300 0.186 0.000 0.881 123 V CB 1.510 33.487 31.823 0.257 0.000 0.982 123 V HN 0.918 nan 8.190 nan 0.000 0.451 124 T N 2.723 117.309 114.554 0.054 0.000 2.618 124 T HA 0.636 4.986 4.350 0.000 0.000 0.286 124 T C -0.817 173.857 174.700 -0.044 0.000 1.027 124 T CA -0.137 61.958 62.100 -0.009 0.000 1.063 124 T CB 2.228 71.005 68.868 -0.151 0.000 1.440 124 T HN 0.769 nan 8.240 nan 0.000 0.505 125 T N 0.129 114.642 114.554 -0.069 0.000 2.883 125 T HA 0.641 4.992 4.350 0.000 0.000 0.301 125 T C -1.564 173.084 174.700 -0.087 0.000 1.158 125 T CA -0.437 61.618 62.100 -0.075 0.000 1.007 125 T CB 1.619 70.450 68.868 -0.062 0.000 1.186 125 T HN 0.588 nan 8.240 nan 0.000 0.499 126 S N 1.839 117.495 115.700 -0.073 0.000 2.449 126 S HA 0.723 5.194 4.470 0.000 0.000 0.310 126 S C -0.400 174.180 174.600 -0.033 0.000 1.096 126 S CA -0.543 57.614 58.200 -0.071 0.000 1.095 126 S CB 0.231 63.398 63.200 -0.055 0.000 1.007 126 S HN 0.841 nan 8.310 nan 0.000 0.474 127 V N 2.614 122.508 119.914 -0.033 0.000 2.815 127 V HA 0.817 4.938 4.120 0.000 0.000 0.314 127 V C 0.271 176.409 176.094 0.073 0.000 1.064 127 V CA -0.871 61.451 62.300 0.037 0.000 0.952 127 V CB 1.479 33.350 31.823 0.081 0.000 1.020 127 V HN 0.752 nan 8.190 nan 0.000 0.439 128 S N 1.325 117.093 115.700 0.114 0.000 2.601 128 S HA 0.221 4.692 4.470 0.000 0.000 0.271 128 S C 1.107 175.855 174.600 0.246 0.000 1.305 128 S CA 0.222 58.502 58.200 0.134 0.000 1.022 128 S CB 1.318 64.565 63.200 0.078 0.000 0.940 128 S HN 1.064 nan 8.310 nan 0.000 0.525 129 Q N 2.814 122.760 119.800 0.244 0.000 2.364 129 Q HA -0.012 4.329 4.340 0.000 0.000 0.207 129 Q C 1.693 177.738 176.000 0.075 0.000 0.970 129 Q CA 1.319 57.284 55.803 0.269 0.000 0.888 129 Q CB -0.445 28.400 28.738 0.179 0.000 0.951 129 Q HN 0.736 nan 8.270 nan 0.000 0.469 130 A N 2.194 125.046 122.820 0.053 0.000 2.172 130 A HA -0.062 4.258 4.320 0.000 0.000 0.216 130 A C 2.069 179.663 177.584 0.018 0.000 1.154 130 A CA 0.967 53.002 52.037 -0.003 0.000 0.701 130 A CB -0.808 18.183 19.000 -0.016 0.000 0.789 130 A HN 0.674 nan 8.150 nan 0.000 0.465 131 I N -3.222 117.383 120.570 0.057 0.000 3.291 131 I HA 0.197 4.368 4.170 0.000 0.000 0.279 131 I C 0.090 176.259 176.117 0.086 0.000 1.294 131 I CA 0.051 61.385 61.300 0.057 0.000 1.428 131 I CB -0.190 37.822 38.000 0.018 0.000 1.070 131 I HN 0.010 nan 8.210 nan 0.000 0.478 132 L N 2.348 123.560 121.223 -0.020 0.000 2.313 132 L HA 0.318 4.659 4.340 0.000 0.000 0.282 132 L C 1.565 178.423 176.870 -0.019 0.000 1.092 132 L CA -0.157 54.624 54.840 -0.098 0.000 0.831 132 L CB 1.416 43.318 42.059 -0.262 0.000 1.159 132 L HN 0.228 nan 8.230 nan 0.000 0.442 133 G N 3.579 112.364 108.800 -0.025 0.000 2.430 133 G HA2 0.063 4.023 3.960 0.000 0.000 0.216 133 G HA3 0.063 4.023 3.960 0.000 0.000 0.216 133 G C 0.401 175.280 174.900 -0.035 0.000 1.146 133 G CA 0.296 45.387 45.100 -0.015 0.000 0.793 133 G HN 0.354 nan 8.290 nan 0.000 0.537 134 V N 0.538 120.405 119.914 -0.079 0.000 2.686 134 V HA 0.457 4.577 4.120 0.000 0.000 0.306 134 V C -0.242 175.780 176.094 -0.119 0.000 1.065 134 V CA -0.742 61.470 62.300 -0.147 0.000 0.894 134 V CB 1.683 33.406 31.823 -0.167 0.000 1.004 134 V HN 0.369 nan 8.190 nan 0.000 0.424 135 F N 1.371 121.245 119.950 -0.127 0.000 2.789 135 F HA 0.598 5.125 4.527 0.000 0.000 0.320 135 F C 0.551 176.286 175.800 -0.108 0.000 1.079 135 F CA -0.281 57.637 58.000 -0.137 0.000 1.205 135 F CB 0.534 39.466 39.000 -0.113 0.000 1.046 135 F HN 0.368 nan 8.300 nan 0.000 0.586 136 S N 3.107 118.413 115.700 -0.657 0.000 2.614 136 S HA 0.584 5.054 4.470 0.000 0.000 0.288 136 S C -2.775 171.635 174.600 -0.316 0.000 1.137 136 S CA -1.245 56.709 58.200 -0.409 0.000 0.992 136 S CB 1.096 64.028 63.200 -0.446 0.000 1.026 136 S HN 0.094 nan 8.310 nan 0.000 0.486 137 P HA 0.368 nan 4.420 nan 0.000 0.276 137 P C -2.409 174.794 177.300 -0.161 0.000 1.244 137 P CA -1.424 61.587 63.100 -0.149 0.000 0.801 137 P CB 0.294 31.949 31.700 -0.075 0.000 1.006 138 P HA -0.190 nan 4.420 nan 0.000 0.217 138 P C 1.674 178.923 177.300 -0.085 0.000 1.148 138 P CA 1.863 64.862 63.100 -0.168 0.000 0.828 138 P CB -0.272 31.249 31.700 -0.298 0.000 0.783 139 S N -1.141 114.521 115.700 -0.062 0.000 2.474 139 S HA -0.005 4.466 4.470 0.000 0.000 0.235 139 S C 1.788 176.354 174.600 -0.056 0.000 0.997 139 S CA 0.928 59.105 58.200 -0.038 0.000 0.949 139 S CB -0.954 62.242 63.200 -0.006 0.000 0.766 139 S HN 0.126 nan 8.310 nan 0.000 0.517 140 A N 1.112 123.883 122.820 -0.082 0.000 2.387 140 A HA 0.613 4.933 4.320 0.000 0.000 0.234 140 A C 1.174 178.682 177.584 -0.127 0.000 1.253 140 A CA 0.020 51.999 52.037 -0.096 0.000 0.894 140 A CB -0.732 18.207 19.000 -0.102 0.000 0.963 140 A HN 0.579 nan 8.150 nan 0.000 0.508 141 G N 0.880 109.599 108.800 -0.136 0.000 2.321 141 G HA2 0.405 4.365 3.960 0.000 0.000 0.237 141 G HA3 0.405 4.365 3.960 0.000 0.000 0.237 141 G C 0.135 174.888 174.900 -0.246 0.000 1.282 141 G CA 0.907 45.896 45.100 -0.185 0.000 0.886 141 G HN 1.112 nan 8.290 nan 0.000 0.528 142 S N 0.771 116.290 115.700 -0.301 0.000 2.567 142 S HA 0.627 5.097 4.470 0.000 0.000 0.270 142 S C -0.856 173.544 174.600 -0.332 0.000 1.152 142 S CA -1.046 56.948 58.200 -0.343 0.000 0.835 142 S CB 1.054 64.156 63.200 -0.163 0.000 1.115 142 S HN 0.355 nan 8.310 nan 0.000 0.459 143 F N 2.346 122.241 119.950 -0.091 0.000 2.403 143 F HA 0.524 5.051 4.527 0.000 0.000 0.320 143 F C 1.797 177.540 175.800 -0.095 0.000 1.176 143 F CA -0.343 57.570 58.000 -0.145 0.000 1.206 143 F CB 0.457 39.327 39.000 -0.217 0.000 1.235 143 F HN 0.838 nan 8.300 nan 0.000 0.565 144 T N -1.523 113.106 114.554 0.124 0.000 2.802 144 T HA 0.299 4.649 4.350 0.000 0.000 0.305 144 T C 1.368 176.099 174.700 0.051 0.000 1.053 144 T CA -0.272 61.861 62.100 0.055 0.000 1.058 144 T CB 0.822 69.713 68.868 0.037 0.000 0.988 144 T HN 0.703 nan 8.240 nan 0.000 0.539 145 G N -0.441 108.382 108.800 0.039 0.000 2.440 145 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 145 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 145 G C 1.288 176.207 174.900 0.032 0.000 1.154 145 G CA 0.940 46.063 45.100 0.038 0.000 0.767 145 G HN 0.938 nan 8.290 nan 0.000 0.552 146 E N 0.465 120.688 120.200 0.039 0.000 2.051 146 E HA -0.048 4.302 4.350 0.000 0.000 0.192 146 E C 2.813 179.449 176.600 0.061 0.000 0.991 146 E CA 1.003 57.445 56.400 0.070 0.000 0.799 146 E CB -0.257 29.497 29.700 0.090 0.000 0.748 146 E HN 0.322 nan 8.360 nan 0.000 0.449 147 A N 1.332 124.125 122.820 -0.045 0.000 1.902 147 A HA -0.111 4.209 4.320 0.000 0.000 0.217 147 A C 2.430 179.543 177.584 -0.784 0.000 1.181 147 A CA 1.856 53.613 52.037 -0.467 0.000 0.623 147 A CB -0.846 17.934 19.000 -0.366 0.000 0.818 147 A HN 0.427 nan 8.150 nan 0.000 0.443 148 A N -0.018 122.611 122.820 -0.318 0.000 1.948 148 A HA 0.052 4.372 4.320 0.000 0.000 0.220 148 A C 2.486 179.948 177.584 -0.203 0.000 1.177 148 A CA 2.295 54.206 52.037 -0.209 0.000 0.636 148 A CB -1.041 18.037 19.000 0.131 0.000 0.815 148 A HN 1.152 nan 8.150 nan 0.000 0.449 149 A N -0.301 122.451 122.820 -0.113 0.000 1.908 149 A HA -0.045 4.276 4.320 0.000 0.000 0.218 149 A C 1.966 179.554 177.584 0.006 0.000 1.181 149 A CA 1.845 53.880 52.037 -0.003 0.000 0.627 149 A CB -0.795 18.250 19.000 0.076 0.000 0.818 149 A HN 1.153 nan 8.150 nan 0.000 0.445 150 F N -3.708 116.179 119.950 -0.105 0.000 2.656 150 F HA 0.283 4.811 4.527 0.001 0.000 0.291 150 F C 1.769 177.462 175.800 -0.178 0.000 1.122 150 F CA 0.239 58.165 58.000 -0.123 0.000 1.427 150 F CB -0.255 38.670 39.000 -0.125 0.000 1.125 150 F HN -0.060 nan 8.300 nan 0.000 0.583 151 M N 1.828 120.902 119.600 -0.876 0.000 2.296 151 M HA 0.080 4.560 4.480 0.000 0.000 0.265 151 M C 2.347 178.390 176.300 -0.427 0.000 1.064 151 M CA 1.188 56.011 55.300 -0.795 0.000 1.109 151 M CB -1.920 29.842 32.600 -1.396 0.000 1.396 151 M HN 0.425 nan 8.290 nan 0.000 0.430 152 G N 1.457 110.075 108.800 -0.303 0.000 2.511 152 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 152 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 152 G C -0.962 173.957 174.900 0.032 0.000 1.218 152 G CA 0.525 45.627 45.100 0.002 0.000 0.788 152 G HN 0.323 nan 8.290 nan 0.000 0.560 153 P HA -0.019 nan 4.420 nan 0.000 0.216 153 P C 2.144 179.486 177.300 0.069 0.000 1.150 153 P CA 0.696 63.828 63.100 0.053 0.000 0.837 153 P CB -0.049 31.674 31.700 0.039 0.000 0.786 154 V N -0.441 119.490 119.914 0.029 0.000 2.261 154 V HA -0.204 3.916 4.120 0.000 0.000 0.246 154 V C 2.436 178.589 176.094 0.098 0.000 1.047 154 V CA 1.828 64.160 62.300 0.053 0.000 1.015 154 V CB -1.228 30.596 31.823 0.003 0.000 0.642 154 V HN -0.047 nan 8.190 nan 0.000 0.446 155 V N -0.432 119.504 119.914 0.037 0.000 2.332 155 V HA -0.342 3.778 4.120 0.000 0.000 0.248 155 V C 2.442 178.586 176.094 0.083 0.000 1.055 155 V CA 2.146 64.484 62.300 0.065 0.000 1.038 155 V CB -0.757 31.121 31.823 0.091 0.000 0.651 155 V HN 0.604 nan 8.190 nan 0.000 0.450 156 Q N -1.167 118.690 119.800 0.096 0.000 2.119 156 Q HA -0.196 4.144 4.340 0.000 0.000 0.201 156 Q C 2.100 178.148 176.000 0.079 0.000 0.972 156 Q CA 1.992 57.846 55.803 0.085 0.000 0.847 156 Q CB -0.278 28.515 28.738 0.090 0.000 0.903 156 Q HN 0.712 nan 8.270 nan 0.000 0.433 157 F N 0.946 120.882 119.950 -0.022 0.000 2.146 157 F HA -0.145 4.382 4.527 0.001 0.000 0.298 157 F C 1.593 177.352 175.800 -0.067 0.000 1.096 157 F CA 1.155 59.125 58.000 -0.050 0.000 1.275 157 F CB -0.061 38.904 39.000 -0.058 0.000 1.008 157 F HN -0.053 nan 8.300 nan 0.000 0.480 158 L N 0.128 121.302 121.223 -0.080 0.000 2.046 158 L HA -0.163 4.177 4.340 0.000 0.000 0.208 158 L C 2.856 179.620 176.870 -0.177 0.000 1.077 158 L CA 1.112 55.850 54.840 -0.170 0.000 0.747 158 L CB -1.355 40.698 42.059 -0.010 0.000 0.896 158 L HN 0.264 nan 8.230 nan 0.000 0.432 159 A N 0.408 123.174 122.820 -0.090 0.000 1.877 159 A HA -0.205 4.115 4.320 0.000 0.000 0.216 159 A C 2.395 179.917 177.584 -0.103 0.000 1.186 159 A CA 1.545 53.548 52.037 -0.057 0.000 0.620 159 A CB -0.480 18.517 19.000 -0.004 0.000 0.822 159 A HN 0.334 nan 8.150 nan 0.000 0.443 160 R N -0.626 119.781 120.500 -0.154 0.000 2.148 160 R HA -0.072 4.268 4.340 0.000 0.000 0.227 160 R C 1.829 177.985 176.300 -0.240 0.000 1.103 160 R CA 1.648 57.648 56.100 -0.167 0.000 0.983 160 R CB -0.434 29.774 30.300 -0.153 0.000 0.874 160 R HN 0.721 nan 8.270 nan 0.000 0.451 161 T N -2.745 111.566 114.554 -0.404 0.000 3.086 161 T HA 0.058 4.409 4.350 0.000 0.000 0.250 161 T C 0.523 175.097 174.700 -0.209 0.000 1.074 161 T CA -0.254 61.597 62.100 -0.415 0.000 0.988 161 T CB -0.146 68.217 68.868 -0.842 0.000 0.988 161 T HN 0.348 nan 8.240 nan 0.000 0.530 162 N N 0.783 119.397 118.700 -0.144 0.000 2.740 162 N HA -0.181 4.559 4.740 0.000 0.000 0.248 162 N C -0.258 175.236 175.510 -0.027 0.000 1.062 162 N CA 0.164 53.183 53.050 -0.051 0.000 0.704 162 N CB -1.210 37.273 38.487 -0.008 0.000 0.968 162 N HN 0.771 nan 8.380 nan 0.000 0.547 163 A N 0.623 123.398 122.820 -0.075 0.000 2.340 163 A HA 0.792 5.112 4.320 0.000 0.000 0.331 163 A C -2.354 175.197 177.584 -0.056 0.000 1.140 163 A CA -1.170 50.842 52.037 -0.042 0.000 0.801 163 A CB 1.551 20.508 19.000 -0.071 0.000 1.234 163 A HN 0.233 nan 8.150 nan 0.000 0.469 164 P HA 0.461 nan 4.420 nan 0.000 0.278 164 P C -1.008 176.195 177.300 -0.162 0.000 1.266 164 P CA -0.447 62.583 63.100 -0.118 0.000 0.807 164 P CB 1.059 32.666 31.700 -0.155 0.000 1.094 165 L N 0.864 121.992 121.223 -0.157 0.000 2.309 165 L HA 0.466 4.807 4.340 0.000 0.000 0.282 165 L C -0.229 176.500 176.870 -0.235 0.000 1.036 165 L CA -0.584 54.156 54.840 -0.167 0.000 0.806 165 L CB 0.762 42.739 42.059 -0.136 0.000 1.220 165 L HN 0.276 nan 8.230 nan 0.000 0.429 166 M N 4.688 124.153 119.600 -0.226 0.000 2.300 166 M HA 0.694 5.174 4.480 0.000 0.000 0.348 166 M C -0.491 175.653 176.300 -0.259 0.000 1.151 166 M CA -0.467 54.695 55.300 -0.229 0.000 1.046 166 M CB 1.747 34.227 32.600 -0.200 0.000 1.647 166 M HN 0.783 nan 8.290 nan 0.000 0.451 167 A N 2.960 125.589 122.820 -0.317 0.000 2.393 167 A HA 0.680 5.000 4.320 0.000 0.000 0.306 167 A C -1.151 176.302 177.584 -0.217 0.000 1.050 167 A CA -0.981 50.816 52.037 -0.399 0.000 0.724 167 A CB 1.017 19.424 19.000 -0.988 0.000 1.248 167 A HN 0.779 nan 8.150 nan 0.000 0.424 168 N N 1.984 120.619 118.700 -0.109 0.000 2.420 168 N HA 0.409 5.149 4.740 0.000 0.000 0.249 168 N C -1.037 174.443 175.510 -0.049 0.000 1.033 168 N CA 0.184 53.193 53.050 -0.070 0.000 0.944 168 N CB 0.933 39.453 38.487 0.056 0.000 1.113 168 N HN 0.566 nan 8.380 nan 0.000 0.502 169 I N 2.806 123.275 120.570 -0.168 0.000 2.382 169 I HA 0.253 4.423 4.170 0.000 0.000 0.286 169 I C -0.865 175.184 176.117 -0.113 0.000 1.002 169 I CA -0.717 60.558 61.300 -0.042 0.000 1.135 169 I CB 0.771 38.758 38.000 -0.021 0.000 1.288 169 I HN 0.316 nan 8.210 nan 0.000 0.448 170 Y N 6.982 127.347 120.300 0.108 0.000 2.646 170 Y HA 0.302 4.853 4.550 0.001 0.000 0.334 170 Y C -1.922 174.021 175.900 0.073 0.000 1.004 170 Y CA -1.789 56.383 58.100 0.120 0.000 1.301 170 Y CB 1.019 39.534 38.460 0.091 0.000 1.093 170 Y HN 0.431 nan 8.280 nan 0.000 0.530 171 P HA -0.268 nan 4.420 nan 0.000 0.217 171 P C 1.516 178.874 177.300 0.097 0.000 1.148 171 P CA 1.490 64.662 63.100 0.121 0.000 0.828 171 P CB 0.085 31.887 31.700 0.171 0.000 0.783 172 Y N 0.424 120.654 120.300 -0.117 0.000 2.128 172 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 172 Y C 1.987 177.829 175.900 -0.097 0.000 1.154 172 Y CA 1.583 59.419 58.100 -0.440 0.000 1.149 172 Y CB -1.075 36.829 38.460 -0.927 0.000 0.976 172 Y HN -0.187 nan 8.280 nan 0.000 0.505 173 L N -0.396 120.794 121.223 -0.054 0.000 2.093 173 L HA -0.178 4.163 4.340 0.000 0.000 0.208 173 L C 2.766 179.569 176.870 -0.112 0.000 1.085 173 L CA 1.034 55.808 54.840 -0.110 0.000 0.755 173 L CB -0.971 41.099 42.059 0.018 0.000 0.904 173 L HN 0.347 nan 8.230 nan 0.000 0.435 174 A N -0.566 122.214 122.820 -0.068 0.000 1.898 174 A HA -0.255 4.065 4.320 0.000 0.000 0.216 174 A C 2.001 179.583 177.584 -0.003 0.000 1.181 174 A CA 1.414 53.392 52.037 -0.097 0.000 0.620 174 A CB -0.879 17.997 19.000 -0.206 0.000 0.819 174 A HN 0.616 nan 8.150 nan 0.000 0.442 175 W N 0.643 121.853 121.300 -0.150 0.000 2.407 175 W HA 0.002 4.662 4.660 0.000 0.000 0.305 175 W C 2.356 178.777 176.519 -0.163 0.000 1.196 175 W CA 1.853 59.136 57.345 -0.104 0.000 1.311 175 W CB -0.333 29.074 29.460 -0.089 0.000 1.135 175 W HN 0.307 nan 8.180 nan 0.000 0.514 176 A N -0.620 121.882 122.820 -0.531 0.000 2.024 176 A HA -0.267 4.054 4.320 0.000 0.000 0.220 176 A C 1.809 179.101 177.584 -0.487 0.000 1.164 176 A CA 1.713 53.291 52.037 -0.765 0.000 0.643 176 A CB -1.493 17.035 19.000 -0.787 0.000 0.806 176 A HN 0.596 nan 8.150 nan 0.000 0.451 177 Y N 0.004 120.064 120.300 -0.400 0.000 2.181 177 Y HA -0.076 4.474 4.550 0.001 0.000 0.288 177 Y C 0.701 176.441 175.900 -0.265 0.000 1.146 177 Y CA 1.821 59.765 58.100 -0.261 0.000 1.164 177 Y CB 0.212 38.574 38.460 -0.164 0.000 0.982 177 Y HN 0.397 nan 8.280 nan 0.000 0.515 178 N N -1.104 117.455 118.700 -0.236 0.000 2.732 178 N HA 0.185 4.925 4.740 0.000 0.000 0.247 178 N C -2.626 172.672 175.510 -0.352 0.000 1.305 178 N CA -1.501 51.394 53.050 -0.259 0.000 0.762 178 N CB 1.208 39.656 38.487 -0.065 0.000 1.361 178 N HN -0.115 nan 8.380 nan 0.000 0.545 179 P HA -0.102 nan 4.420 nan 0.000 0.219 179 P C 1.271 178.501 177.300 -0.117 0.000 1.146 179 P CA 1.144 63.855 63.100 -0.648 0.000 0.808 179 P CB 0.365 31.686 31.700 -0.631 0.000 0.779 180 S N -0.910 114.737 115.700 -0.087 0.000 2.436 180 S HA 0.042 4.512 4.470 0.000 0.000 0.228 180 S C 2.025 176.652 174.600 0.045 0.000 1.014 180 S CA 0.697 58.900 58.200 0.005 0.000 0.950 180 S CB -1.153 62.036 63.200 -0.019 0.000 0.784 180 S HN 0.087 nan 8.310 nan 0.000 0.504 181 A N 1.774 124.615 122.820 0.035 0.000 2.067 181 A HA 0.357 4.677 4.320 0.000 0.000 0.219 181 A C 1.120 178.796 177.584 0.154 0.000 1.158 181 A CA 1.058 53.146 52.037 0.086 0.000 0.661 181 A CB -0.658 18.401 19.000 0.098 0.000 0.801 181 A HN 0.920 nan 8.150 nan 0.000 0.452 182 M N -2.931 116.807 119.600 0.230 0.000 2.534 182 M HA 0.477 4.957 4.480 0.000 0.000 0.280 182 M C -2.336 174.225 176.300 0.436 0.000 1.217 182 M CA -0.958 54.536 55.300 0.323 0.000 0.893 182 M CB 1.188 34.056 32.600 0.446 0.000 1.730 182 M HN -0.175 nan 8.290 nan 0.000 0.483 183 D N 2.533 123.117 120.400 0.306 0.000 2.424 183 D HA 0.138 4.778 4.640 0.000 0.000 0.244 183 D C 0.688 177.089 176.300 0.168 0.000 1.134 183 D CA 0.066 54.210 54.000 0.239 0.000 0.881 183 D CB 1.549 42.429 40.800 0.134 0.000 1.191 183 D HN 0.834 nan 8.370 nan 0.000 0.445 184 M N 1.995 121.558 119.600 -0.063 0.000 2.213 184 M HA -0.090 4.390 4.480 0.000 0.000 0.263 184 M C 1.724 177.839 176.300 -0.307 0.000 1.062 184 M CA 1.585 56.497 55.300 -0.647 0.000 1.105 184 M CB -0.056 32.044 32.600 -0.833 0.000 1.385 184 M HN 0.495 nan 8.290 nan 0.000 0.417 185 G N -0.654 108.062 108.800 -0.139 0.000 2.432 185 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 185 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 185 G C 1.205 176.119 174.900 0.023 0.000 1.135 185 G CA 0.834 45.874 45.100 -0.100 0.000 0.767 185 G HN 0.591 nan 8.290 nan 0.000 0.550 186 Y N 2.037 122.315 120.300 -0.037 0.000 2.224 186 Y HA 0.054 4.604 4.550 0.000 0.000 0.289 186 Y C 2.723 178.626 175.900 0.004 0.000 1.146 186 Y CA 1.035 59.148 58.100 0.021 0.000 1.182 186 Y CB -0.393 38.114 38.460 0.078 0.000 0.983 186 Y HN 0.230 nan 8.280 nan 0.000 0.524 187 A N -0.723 122.054 122.820 -0.072 0.000 2.021 187 A HA -0.005 4.315 4.320 0.000 0.000 0.216 187 A C 1.925 179.553 177.584 0.073 0.000 1.163 187 A CA 1.113 53.112 52.037 -0.063 0.000 0.676 187 A CB -0.790 18.273 19.000 0.103 0.000 0.818 187 A HN 0.438 nan 8.150 nan 0.000 0.453 188 L N -2.709 118.506 121.223 -0.013 0.000 2.558 188 L HA 0.341 4.682 4.340 0.000 0.000 0.225 188 L C -0.127 176.848 176.870 0.176 0.000 1.128 188 L CA 0.795 55.600 54.840 -0.058 0.000 0.868 188 L CB -0.639 41.136 42.059 -0.472 0.000 1.006 188 L HN 0.356 nan 8.230 nan 0.000 0.454 189 F N -1.561 118.411 119.950 0.036 0.000 2.796 189 F HA -0.231 4.297 4.527 0.000 0.000 0.285 189 F C 0.910 176.734 175.800 0.039 0.000 0.742 189 F CA 0.689 58.688 58.000 -0.002 0.000 1.460 189 F CB -2.267 36.658 39.000 -0.124 0.000 1.656 189 F HN 0.290 nan 8.300 nan 0.000 0.390 190 N N 0.644 119.420 118.700 0.127 0.000 2.282 190 N HA 0.571 5.312 4.740 0.000 0.000 0.240 190 N C 0.165 175.705 175.510 0.051 0.000 1.182 190 N CA 0.710 53.790 53.050 0.050 0.000 0.874 190 N CB 0.361 38.675 38.487 -0.289 0.000 1.126 190 N HN 0.319 nan 8.380 nan 0.000 0.516 191 A N -0.622 122.266 122.820 0.113 0.000 2.354 191 A HA 0.430 4.750 4.320 0.000 0.000 0.269 191 A C 1.229 178.883 177.584 0.116 0.000 1.109 191 A CA -0.278 51.831 52.037 0.120 0.000 0.800 191 A CB 0.497 19.613 19.000 0.193 0.000 1.045 191 A HN 0.315 nan 8.150 nan 0.000 0.489 192 S N 1.249 117.000 115.700 0.086 0.000 2.345 192 S HA 0.134 4.604 4.470 0.000 0.000 0.220 192 S C 1.214 175.865 174.600 0.086 0.000 1.031 192 S CA 1.349 59.596 58.200 0.078 0.000 0.996 192 S CB -0.151 63.081 63.200 0.055 0.000 0.882 192 S HN 1.143 nan 8.310 nan 0.000 0.445 193 G N 0.135 108.985 108.800 0.084 0.000 3.243 193 G HA2 0.466 4.427 3.960 0.000 0.000 0.248 193 G HA3 0.466 4.427 3.960 0.000 0.000 0.248 193 G C -1.063 173.897 174.900 0.101 0.000 1.267 193 G CA -0.578 44.572 45.100 0.084 0.000 0.906 193 G HN 0.138 nan 8.290 nan 0.000 0.592 194 T N 0.945 115.553 114.554 0.089 0.000 2.829 194 T HA 0.242 4.592 4.350 0.000 0.000 0.293 194 T C 1.236 175.983 174.700 0.077 0.000 0.970 194 T CA -0.131 62.031 62.100 0.103 0.000 1.168 194 T CB 1.341 70.260 68.868 0.085 0.000 0.911 194 T HN 0.243 nan 8.240 nan 0.000 0.535 195 V N 3.790 123.753 119.914 0.081 0.000 2.672 195 V HA 0.100 4.221 4.120 0.000 0.000 0.242 195 V C 0.701 176.761 176.094 -0.055 0.000 1.059 195 V CA 0.535 62.800 62.300 -0.058 0.000 1.081 195 V CB 0.436 32.087 31.823 -0.287 0.000 0.752 195 V HN 0.631 nan 8.190 nan 0.000 0.472 196 V N 1.475 121.431 119.914 0.070 0.000 2.444 196 V HA 0.537 4.657 4.120 0.000 0.000 0.294 196 V C -0.377 175.849 176.094 0.219 0.000 1.022 196 V CA -0.706 61.660 62.300 0.110 0.000 0.850 196 V CB 1.716 33.614 31.823 0.124 0.000 0.992 196 V HN 0.276 nan 8.190 nan 0.000 0.426 197 R N 2.984 123.572 120.500 0.146 0.000 2.229 197 R HA 0.483 4.823 4.340 0.000 0.000 0.332 197 R C -0.820 175.582 176.300 0.171 0.000 0.989 197 R CA -0.272 55.924 56.100 0.160 0.000 0.842 197 R CB 0.683 31.036 30.300 0.090 0.000 1.119 197 R HN 0.712 nan 8.270 nan 0.000 0.456 198 D N 3.779 124.336 120.400 0.262 0.000 2.432 198 D HA 0.394 5.035 4.640 0.000 0.000 0.265 198 D C 0.695 177.161 176.300 0.277 0.000 1.160 198 D CA 0.834 54.980 54.000 0.244 0.000 0.911 198 D CB 0.656 41.638 40.800 0.303 0.000 1.052 198 D HN 0.674 nan 8.370 nan 0.000 0.508 199 G N 3.197 112.099 108.800 0.170 0.000 2.557 199 G HA2 -0.310 3.650 3.960 0.000 0.000 0.292 199 G HA3 -0.310 3.650 3.960 0.000 0.000 0.292 199 G C 1.011 175.963 174.900 0.086 0.000 1.162 199 G CA 0.603 45.790 45.100 0.144 0.000 0.964 199 G HN 0.995 nan 8.290 nan 0.000 0.541 200 A N -0.683 122.144 122.820 0.012 0.000 2.267 200 A HA 0.642 4.962 4.320 0.000 0.000 0.213 200 A C 0.576 177.955 177.584 -0.342 0.000 1.192 200 A CA 0.615 52.521 52.037 -0.218 0.000 0.851 200 A CB 0.075 18.849 19.000 -0.377 0.000 0.881 200 A HN 0.696 nan 8.150 nan 0.000 0.494 201 Y N -0.161 120.175 120.300 0.061 0.000 2.310 201 Y HA 0.523 5.073 4.550 0.000 0.000 0.326 201 Y C 0.957 176.889 175.900 0.054 0.000 1.151 201 Y CA -0.486 57.635 58.100 0.035 0.000 1.195 201 Y CB 1.172 39.681 38.460 0.082 0.000 1.210 201 Y HN 0.110 nan 8.280 nan 0.000 0.483 202 G N 2.139 110.968 108.800 0.049 0.000 2.478 202 G HA2 0.512 4.472 3.960 0.000 0.000 0.317 202 G HA3 0.512 4.472 3.960 0.000 0.000 0.317 202 G C -1.957 172.901 174.900 -0.070 0.000 1.259 202 G CA -0.509 44.632 45.100 0.067 0.000 0.933 202 G HN 0.466 nan 8.290 nan 0.000 0.478 203 Y N 0.656 121.076 120.300 0.201 0.000 2.335 203 Y HA 0.295 4.845 4.550 0.000 0.000 0.338 203 Y C 1.253 177.321 175.900 0.282 0.000 0.977 203 Y CA -0.832 57.422 58.100 0.257 0.000 1.114 203 Y CB 2.410 41.044 38.460 0.289 0.000 1.182 203 Y HN 0.669 nan 8.280 nan 0.000 0.463 204 Q N 0.781 120.817 119.800 0.393 0.000 2.217 204 Q HA 0.234 4.575 4.340 0.000 0.000 0.217 204 Q C -0.862 175.399 176.000 0.435 0.000 0.844 204 Q CA -0.209 55.815 55.803 0.368 0.000 0.957 204 Q CB 0.290 29.178 28.738 0.250 0.000 1.127 204 Q HN 0.746 nan 8.270 nan 0.000 0.503 205 N N -1.084 117.846 118.700 0.384 0.000 2.405 205 N HA 0.165 4.905 4.740 0.000 0.000 0.274 205 N C -0.330 175.009 175.510 -0.284 0.000 1.170 205 N CA -0.788 52.239 53.050 -0.037 0.000 0.848 205 N CB 1.075 39.450 38.487 -0.187 0.000 1.629 205 N HN -0.042 nan 8.380 nan 0.000 0.481 206 L N 0.595 121.298 121.223 -0.866 0.000 2.201 206 L HA 0.213 4.553 4.340 0.000 0.000 0.212 206 L C 1.429 178.220 176.870 -0.131 0.000 1.105 206 L CA 1.447 55.922 54.840 -0.609 0.000 0.775 206 L CB -0.925 40.769 42.059 -0.609 0.000 0.913 206 L HN 0.782 nan 8.230 nan 0.000 0.440 207 F N 0.460 120.275 119.950 -0.226 0.000 2.069 207 F HA -0.262 4.265 4.527 0.001 0.000 0.298 207 F C 2.176 178.068 175.800 0.153 0.000 1.113 207 F CA 2.123 60.117 58.000 -0.009 0.000 1.214 207 F CB -0.336 38.660 39.000 -0.006 0.000 0.978 207 F HN 0.183 nan 8.300 nan 0.000 0.474 208 D N -0.409 120.198 120.400 0.344 0.000 2.117 208 D HA -0.154 4.486 4.640 0.000 0.000 0.197 208 D C 2.320 178.841 176.300 0.370 0.000 0.987 208 D CA 2.002 56.258 54.000 0.427 0.000 0.829 208 D CB -0.798 40.359 40.800 0.594 0.000 0.961 208 D HN 0.301 nan 8.370 nan 0.000 0.460 209 T N 0.277 115.001 114.554 0.282 0.000 2.684 209 T HA -0.122 4.228 4.350 0.000 0.000 0.267 209 T C 2.013 176.741 174.700 0.047 0.000 1.036 209 T CA 1.861 63.974 62.100 0.022 0.000 1.148 209 T CB -0.535 68.401 68.868 0.114 0.000 0.863 209 T HN 0.172 nan 8.240 nan 0.000 0.436 210 T N 1.774 116.354 114.554 0.043 0.000 2.777 210 T HA -0.053 4.298 4.350 0.000 0.000 0.266 210 T C 2.199 176.962 174.700 0.106 0.000 1.040 210 T CA 0.815 62.940 62.100 0.042 0.000 1.141 210 T CB -0.552 68.299 68.868 -0.029 0.000 0.868 210 T HN 0.137 nan 8.240 nan 0.000 0.444 211 V N 2.062 121.972 119.914 -0.007 0.000 2.295 211 V HA -0.173 3.947 4.120 0.000 0.000 0.246 211 V C 2.340 178.559 176.094 0.207 0.000 1.049 211 V CA 1.826 64.135 62.300 0.015 0.000 1.024 211 V CB -0.545 31.217 31.823 -0.102 0.000 0.648 211 V HN 0.393 nan 8.190 nan 0.000 0.447 212 D N 0.033 120.592 120.400 0.266 0.000 2.178 212 D HA -0.058 4.582 4.640 0.000 0.000 0.202 212 D C 2.161 178.579 176.300 0.196 0.000 0.974 212 D CA 1.393 55.595 54.000 0.336 0.000 0.841 212 D CB -0.240 40.794 40.800 0.389 0.000 0.953 212 D HN 0.434 nan 8.370 nan 0.000 0.478 213 A N -0.089 122.783 122.820 0.086 0.000 1.930 213 A HA -0.137 4.183 4.320 0.000 0.000 0.217 213 A C 2.007 179.540 177.584 -0.083 0.000 1.175 213 A CA 0.792 52.816 52.037 -0.023 0.000 0.627 213 A CB -0.871 18.109 19.000 -0.033 0.000 0.815 213 A HN 0.136 nan 8.150 nan 0.000 0.443 214 F N -1.472 118.424 119.950 -0.090 0.000 2.134 214 F HA -0.144 4.383 4.527 0.000 0.000 0.299 214 F C 2.196 177.887 175.800 -0.181 0.000 1.097 214 F CA 1.649 59.551 58.000 -0.164 0.000 1.264 214 F CB -0.571 38.306 39.000 -0.206 0.000 1.001 214 F HN 0.296 nan 8.300 nan 0.000 0.479 215 Y N 0.101 120.449 120.300 0.080 0.000 2.181 215 Y HA -0.242 4.308 4.550 0.001 0.000 0.288 215 Y C 2.650 178.554 175.900 0.006 0.000 1.146 215 Y CA 1.922 60.012 58.100 -0.017 0.000 1.164 215 Y CB -1.318 37.023 38.460 -0.199 0.000 0.982 215 Y HN -0.042 nan 8.280 nan 0.000 0.515 216 T N -0.384 114.253 114.554 0.138 0.000 2.737 216 T HA -0.195 4.155 4.350 0.000 0.000 0.265 216 T C 2.228 176.886 174.700 -0.070 0.000 1.038 216 T CA 1.304 63.424 62.100 0.034 0.000 1.144 216 T CB -0.665 68.194 68.868 -0.016 0.000 0.866 216 T HN 0.416 nan 8.240 nan 0.000 0.434 217 A N 1.436 124.116 122.820 -0.232 0.000 1.908 217 A HA -0.071 4.249 4.320 0.000 0.000 0.218 217 A C 2.354 179.794 177.584 -0.241 0.000 1.181 217 A CA 1.565 53.292 52.037 -0.516 0.000 0.627 217 A CB -0.701 17.526 19.000 -1.288 0.000 0.818 217 A HN 0.447 nan 8.150 nan 0.000 0.445 218 M N -0.776 118.802 119.600 -0.038 0.000 2.117 218 M HA -0.100 4.380 4.480 0.000 0.000 0.262 218 M C 2.313 178.716 176.300 0.172 0.000 1.065 218 M CA 1.376 56.785 55.300 0.182 0.000 1.114 218 M CB -0.585 32.119 32.600 0.174 0.000 1.361 218 M HN 0.529 nan 8.290 nan 0.000 0.408 219 G N 0.553 109.426 108.800 0.121 0.000 2.422 219 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 219 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 219 G C 1.518 176.453 174.900 0.060 0.000 1.146 219 G CA 0.684 45.844 45.100 0.099 0.000 0.769 219 G HN 0.420 nan 8.290 nan 0.000 0.547 220 K N -0.235 120.182 120.400 0.029 0.000 2.504 220 K HA 0.019 4.339 4.320 0.000 0.000 0.195 220 K C 0.909 177.409 176.600 -0.167 0.000 1.036 220 K CA 0.469 56.716 56.287 -0.067 0.000 0.984 220 K CB 0.012 32.443 32.500 -0.115 0.000 0.788 220 K HN 0.412 nan 8.250 nan 0.000 0.488 221 H N -0.894 118.206 119.070 0.050 0.000 2.662 221 H HA 0.130 4.686 4.556 0.001 0.000 0.268 221 H C 0.607 175.972 175.328 0.063 0.000 1.152 221 H CA 0.433 56.524 56.048 0.073 0.000 1.072 221 H CB 1.253 31.095 29.762 0.134 0.000 1.660 221 H HN 0.369 nan 8.280 nan 0.000 0.584 222 G N 0.940 109.812 108.800 0.119 0.000 2.137 222 G HA2 -0.234 3.727 3.960 0.000 0.000 0.237 222 G HA3 -0.234 3.727 3.960 0.000 0.000 0.237 222 G C 0.861 175.819 174.900 0.097 0.000 1.002 222 G CA 0.198 45.352 45.100 0.089 0.000 0.702 222 G HN 0.582 nan 8.290 nan 0.000 0.515 223 G N -0.028 108.845 108.800 0.122 0.000 4.331 223 G HA2 0.524 4.484 3.960 0.000 0.000 0.299 223 G HA3 0.524 4.484 3.960 0.000 0.000 0.299 223 G C 1.222 176.197 174.900 0.126 0.000 1.158 223 G CA 1.161 46.330 45.100 0.115 0.000 0.916 223 G HN 1.252 nan 8.290 nan 0.000 0.553 224 S N 0.026 115.793 115.700 0.111 0.000 2.469 224 S HA -0.129 4.341 4.470 0.000 0.000 0.238 224 S C 2.126 176.801 174.600 0.124 0.000 0.998 224 S CA 1.307 59.581 58.200 0.123 0.000 0.957 224 S CB -0.123 63.129 63.200 0.087 0.000 0.764 224 S HN 0.525 nan 8.310 nan 0.000 0.514 225 S N 0.095 115.854 115.700 0.099 0.000 2.556 225 S HA 0.334 4.804 4.470 0.000 0.000 0.216 225 S C 0.260 174.919 174.600 0.099 0.000 0.970 225 S CA -0.522 57.730 58.200 0.088 0.000 0.912 225 S CB -0.187 63.047 63.200 0.056 0.000 0.790 225 S HN 0.254 nan 8.310 nan 0.000 0.504 226 V N 2.665 122.649 119.914 0.116 0.000 2.461 226 V HA 0.304 4.424 4.120 0.000 0.000 0.275 226 V C 0.364 176.554 176.094 0.159 0.000 1.047 226 V CA -0.492 61.865 62.300 0.096 0.000 0.955 226 V CB 1.038 32.897 31.823 0.060 0.000 0.988 226 V HN 0.331 nan 8.190 nan 0.000 0.471 227 K N 2.998 123.473 120.400 0.125 0.000 2.154 227 K HA 0.512 4.832 4.320 0.000 0.000 0.264 227 K C -0.784 175.814 176.600 -0.004 0.000 1.008 227 K CA -0.682 55.707 56.287 0.171 0.000 0.937 227 K CB 1.313 33.898 32.500 0.143 0.000 1.002 227 K HN 0.421 nan 8.250 nan 0.000 0.469 228 L N 2.665 123.843 121.223 -0.075 0.000 2.317 228 L HA 0.376 4.716 4.340 0.000 0.000 0.281 228 L C -1.270 175.537 176.870 -0.104 0.000 1.024 228 L CA -0.531 54.141 54.840 -0.281 0.000 0.810 228 L CB 1.833 43.490 42.059 -0.669 0.000 1.240 228 L HN 0.253 nan 8.230 nan 0.000 0.427 229 V N 5.350 125.189 119.914 -0.124 0.000 2.495 229 V HA 0.385 4.506 4.120 0.000 0.000 0.298 229 V C -0.449 175.633 176.094 -0.019 0.000 1.031 229 V CA -0.800 61.500 62.300 0.000 0.000 0.871 229 V CB 1.977 33.802 31.823 0.003 0.000 0.988 229 V HN 0.469 nan 8.190 nan 0.000 0.432 230 V N 4.848 124.821 119.914 0.098 0.000 2.356 230 V HA 0.112 4.232 4.120 0.000 0.000 0.258 230 V C 1.359 177.576 176.094 0.205 0.000 1.065 230 V CA 0.495 62.856 62.300 0.101 0.000 0.935 230 V CB 0.872 32.840 31.823 0.241 0.000 1.061 230 V HN 1.109 nan 8.190 nan 0.000 0.484 231 S N 2.936 118.685 115.700 0.081 0.000 2.522 231 S HA 0.163 4.633 4.470 0.000 0.000 0.227 231 S C 0.419 175.102 174.600 0.138 0.000 0.986 231 S CA 0.035 58.277 58.200 0.070 0.000 0.929 231 S CB 0.071 63.218 63.200 -0.089 0.000 0.769 231 S HN 0.791 nan 8.310 nan 0.000 0.529 232 E N -0.354 119.899 120.200 0.089 0.000 2.363 232 E HA 0.618 4.968 4.350 0.000 0.000 0.281 232 E C -1.688 174.769 176.600 -0.238 0.000 0.953 232 E CA -0.437 55.988 56.400 0.041 0.000 0.778 232 E CB 2.232 31.917 29.700 -0.026 0.000 1.220 232 E HN 0.091 nan 8.360 nan 0.000 0.431 233 S N 0.442 116.046 115.700 -0.160 0.000 2.578 233 S HA 0.783 5.253 4.470 0.000 0.000 0.285 233 S C -1.205 173.564 174.600 0.281 0.000 1.126 233 S CA 0.079 58.176 58.200 -0.172 0.000 0.878 233 S CB 1.590 64.931 63.200 0.234 0.000 1.091 233 S HN 0.824 nan 8.310 nan 0.000 0.450 234 G N 2.061 111.155 108.800 0.490 0.000 2.342 234 G HA2 0.510 4.471 3.960 0.000 0.000 0.297 234 G HA3 0.510 4.471 3.960 0.000 0.000 0.297 234 G C -2.523 172.841 174.900 0.774 0.000 1.313 234 G CA -0.442 45.118 45.100 0.767 0.000 0.830 234 G HN 0.664 nan 8.290 nan 0.000 0.506 235 W N 1.804 123.394 121.300 0.484 0.000 3.211 235 W HA 0.522 5.182 4.660 0.000 0.000 0.335 235 W C -2.678 173.739 176.519 -0.169 0.000 1.113 235 W CA -1.866 55.496 57.345 0.029 0.000 1.235 235 W CB 2.414 31.826 29.460 -0.081 0.000 1.365 235 W HN 0.523 nan 8.180 nan 0.000 0.476 236 P HA 0.048 nan 4.420 nan 0.000 0.275 236 P C 0.478 177.657 177.300 -0.202 0.000 1.228 236 P CA 0.248 62.923 63.100 -0.708 0.000 0.786 236 P CB 1.363 32.294 31.700 -1.281 0.000 0.927 237 S N 1.043 116.699 115.700 -0.073 0.000 2.575 237 S HA 0.415 4.885 4.470 0.000 0.000 0.215 237 S C 0.821 175.431 174.600 0.018 0.000 0.966 237 S CA 0.187 58.416 58.200 0.048 0.000 0.911 237 S CB -0.401 62.895 63.200 0.160 0.000 0.780 237 S HN 0.784 nan 8.310 nan 0.000 0.514 238 G N -1.532 107.233 108.800 -0.059 0.000 2.451 238 G HA2 0.507 4.467 3.960 0.000 0.000 0.292 238 G HA3 0.507 4.467 3.960 0.000 0.000 0.292 238 G C 0.276 175.136 174.900 -0.067 0.000 1.427 238 G CA -0.155 44.931 45.100 -0.023 0.000 0.792 238 G HN 1.108 nan 8.290 nan 0.000 0.498 239 G N -1.958 106.830 108.800 -0.020 0.000 2.175 239 G HA2 0.442 4.403 3.960 0.000 0.000 0.244 239 G HA3 0.442 4.403 3.960 0.000 0.000 0.244 239 G C 1.007 175.900 174.900 -0.010 0.000 0.982 239 G CA 1.147 46.234 45.100 -0.021 0.000 0.641 239 G HN 2.432 nan 8.290 nan 0.000 0.527 240 G N -1.886 106.920 108.800 0.009 0.000 2.550 240 G HA2 0.663 4.623 3.960 0.000 0.000 0.293 240 G HA3 0.663 4.623 3.960 0.000 0.000 0.293 240 G C -0.420 174.551 174.900 0.118 0.000 1.402 240 G CA 0.494 45.629 45.100 0.058 0.000 0.784 240 G HN 0.826 nan 8.290 nan 0.000 0.482 241 T N 1.088 115.732 114.554 0.151 0.000 2.902 241 T HA 0.400 4.751 4.350 0.000 0.000 0.301 241 T C 1.465 176.396 174.700 0.385 0.000 1.012 241 T CA 1.741 63.970 62.100 0.214 0.000 1.151 241 T CB 0.968 69.933 68.868 0.162 0.000 0.946 241 T HN 2.239 nan 8.240 nan 0.000 0.542 242 A N 1.608 124.638 122.820 0.350 0.000 3.132 242 A HA -0.120 4.200 4.320 0.000 0.000 0.266 242 A C 0.952 178.793 177.584 0.428 0.000 1.216 242 A CA 0.811 53.090 52.037 0.404 0.000 0.985 242 A CB -2.053 17.270 19.000 0.538 0.000 1.102 242 A HN 1.602 nan 8.150 nan 0.000 0.833 243 A N 0.682 123.650 122.820 0.247 0.000 2.506 243 A HA 0.621 4.941 4.320 0.000 0.000 0.320 243 A C 0.577 178.216 177.584 0.092 0.000 1.424 243 A CA 0.921 53.009 52.037 0.084 0.000 1.044 243 A CB -0.418 18.505 19.000 -0.129 0.000 1.140 243 A HN 1.892 nan 8.150 nan 0.000 0.538 244 T N -0.339 114.286 114.554 0.118 0.000 2.864 244 T HA 0.621 4.971 4.350 0.000 0.000 0.299 244 T C -2.624 172.095 174.700 0.031 0.000 1.166 244 T CA -1.615 60.524 62.100 0.065 0.000 1.007 244 T CB 1.768 70.664 68.868 0.047 0.000 1.219 244 T HN 0.033 nan 8.240 nan 0.000 0.506 245 P HA 0.021 nan 4.420 nan 0.000 0.218 245 P C 1.607 178.837 177.300 -0.118 0.000 1.149 245 P CA 1.447 64.576 63.100 0.049 0.000 0.817 245 P CB -0.185 31.602 31.700 0.145 0.000 0.785 246 A N -0.388 122.388 122.820 -0.075 0.000 1.898 246 A HA -0.196 4.124 4.320 0.000 0.000 0.216 246 A C 2.106 179.583 177.584 -0.178 0.000 1.181 246 A CA 1.787 53.763 52.037 -0.102 0.000 0.620 246 A CB -1.319 17.646 19.000 -0.058 0.000 0.819 246 A HN 0.119 nan 8.150 nan 0.000 0.442 247 N N 0.361 118.928 118.700 -0.222 0.000 2.216 247 N HA -0.015 4.725 4.740 0.000 0.000 0.183 247 N C 1.848 176.999 175.510 -0.599 0.000 1.017 247 N CA 1.446 54.234 53.050 -0.436 0.000 0.861 247 N CB -0.558 37.700 38.487 -0.382 0.000 0.986 247 N HN 0.440 nan 8.380 nan 0.000 0.428 248 A N 1.251 123.835 122.820 -0.393 0.000 1.902 248 A HA -0.128 4.192 4.320 0.000 0.000 0.217 248 A C 2.249 179.485 177.584 -0.581 0.000 1.181 248 A CA 1.207 53.055 52.037 -0.316 0.000 0.623 248 A CB -0.449 18.427 19.000 -0.206 0.000 0.818 248 A HN 0.201 nan 8.150 nan 0.000 0.443 249 R N -1.736 118.220 120.500 -0.906 0.000 2.081 249 R HA -0.146 4.194 4.340 0.000 0.000 0.235 249 R C 1.986 178.124 176.300 -0.271 0.000 1.131 249 R CA 1.764 57.423 56.100 -0.734 0.000 0.960 249 R CB -0.474 29.536 30.300 -0.482 0.000 0.856 249 R HN 0.482 nan 8.270 nan 0.000 0.436 250 F N 0.535 120.291 119.950 -0.324 0.000 2.069 250 F HA -0.285 4.242 4.527 0.000 0.000 0.298 250 F C 2.141 177.847 175.800 -0.157 0.000 1.113 250 F CA 1.939 59.814 58.000 -0.209 0.000 1.214 250 F CB -0.730 38.081 39.000 -0.314 0.000 0.978 250 F HN 0.081 nan 8.300 nan 0.000 0.474 251 Y N 1.065 121.344 120.300 -0.035 0.000 2.089 251 Y HA -0.265 4.286 4.550 0.000 0.000 0.282 251 Y C 2.283 178.227 175.900 0.073 0.000 1.139 251 Y CA 2.478 60.616 58.100 0.063 0.000 1.123 251 Y CB -1.066 37.393 38.460 -0.002 0.000 0.980 251 Y HN 0.148 nan 8.280 nan 0.000 0.493 252 N N -0.665 118.079 118.700 0.072 0.000 2.166 252 N HA -0.234 4.506 4.740 0.000 0.000 0.186 252 N C 1.788 177.179 175.510 -0.198 0.000 1.019 252 N CA 1.036 54.090 53.050 0.006 0.000 0.856 252 N CB -0.210 38.388 38.487 0.185 0.000 0.993 252 N HN 0.335 nan 8.380 nan 0.000 0.426 253 Q N 0.436 120.090 119.800 -0.244 0.000 2.119 253 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 253 Q C 1.353 177.067 176.000 -0.477 0.000 0.972 253 Q CA 1.623 57.218 55.803 -0.345 0.000 0.847 253 Q CB -0.065 28.466 28.738 -0.346 0.000 0.903 253 Q HN 0.467 nan 8.270 nan 0.000 0.433 254 H N -0.927 117.761 119.070 -0.637 0.000 2.389 254 H HA -0.052 4.504 4.556 0.000 0.000 0.299 254 H C 1.553 176.277 175.328 -1.006 0.000 1.081 254 H CA 1.356 56.909 56.048 -0.824 0.000 1.345 254 H CB -0.066 29.138 29.762 -0.929 0.000 1.393 254 H HN 0.250 nan 8.280 nan 0.000 0.520 255 L N 0.295 120.992 121.223 -0.876 0.000 2.017 255 L HA -0.128 4.212 4.340 0.000 0.000 0.208 255 L C 1.971 178.581 176.870 -0.434 0.000 1.073 255 L CA 1.508 55.884 54.840 -0.773 0.000 0.745 255 L CB -0.572 41.156 42.059 -0.552 0.000 0.894 255 L HN 0.270 nan 8.230 nan 0.000 0.432 256 I N 0.093 120.465 120.570 -0.330 0.000 2.208 256 I HA -0.336 3.834 4.170 0.000 0.000 0.245 256 I C 1.764 177.744 176.117 -0.227 0.000 1.097 256 I CA 1.431 62.600 61.300 -0.217 0.000 1.363 256 I CB -0.493 37.383 38.000 -0.206 0.000 1.051 256 I HN 0.411 nan 8.210 nan 0.000 0.413 257 N N -0.681 117.832 118.700 -0.312 0.000 2.457 257 N HA -0.164 4.576 4.740 0.000 0.000 0.180 257 N C 1.659 177.037 175.510 -0.221 0.000 1.050 257 N CA 0.935 53.816 53.050 -0.280 0.000 0.906 257 N CB -0.329 37.931 38.487 -0.378 0.000 0.968 257 N HN 0.505 nan 8.380 nan 0.000 0.445 258 H N 0.234 119.081 119.070 -0.372 0.000 2.388 258 H HA 0.070 4.626 4.556 0.001 0.000 0.304 258 H C 1.859 177.109 175.328 -0.130 0.000 1.049 258 H CA 1.049 56.925 56.048 -0.287 0.000 1.371 258 H CB -0.022 29.442 29.762 -0.495 0.000 1.436 258 H HN -0.053 nan 8.280 nan 0.000 0.544 259 V N -0.907 118.947 119.914 -0.100 0.000 2.660 259 V HA -0.148 3.972 4.120 0.000 0.000 0.257 259 V C 2.290 178.360 176.094 -0.039 0.000 1.088 259 V CA 1.897 64.188 62.300 -0.016 0.000 1.106 259 V CB -1.446 30.401 31.823 0.040 0.000 0.686 259 V HN 0.508 nan 8.190 nan 0.000 0.481 260 G N -0.322 108.427 108.800 -0.085 0.000 2.471 260 G HA2 -0.174 3.787 3.960 0.000 0.000 0.219 260 G HA3 -0.174 3.787 3.960 0.000 0.000 0.219 260 G C 1.670 176.532 174.900 -0.064 0.000 1.125 260 G CA 0.602 45.667 45.100 -0.058 0.000 0.775 260 G HN 0.484 nan 8.290 nan 0.000 0.548 261 R N -0.436 119.987 120.500 -0.127 0.000 2.265 261 R HA 0.352 4.692 4.340 0.000 0.000 0.194 261 R C 1.511 177.766 176.300 -0.075 0.000 0.931 261 R CA 0.577 56.611 56.100 -0.110 0.000 1.032 261 R CB -0.100 30.112 30.300 -0.148 0.000 0.980 261 R HN 0.442 nan 8.270 nan 0.000 0.497 262 G N -0.721 108.035 108.800 -0.074 0.000 2.584 262 G HA2 -0.300 3.660 3.960 0.000 0.000 0.229 262 G HA3 -0.300 3.660 3.960 0.000 0.000 0.229 262 G C -0.223 174.749 174.900 0.120 0.000 1.320 262 G CA -0.176 44.965 45.100 0.068 0.000 0.891 262 G HN 0.441 nan 8.290 nan 0.000 0.573 263 T N -2.193 112.486 114.554 0.209 0.000 2.938 263 T HA 0.741 5.091 4.350 0.000 0.000 0.285 263 T C -1.351 173.431 174.700 0.136 0.000 1.028 263 T CA -0.659 61.595 62.100 0.257 0.000 1.005 263 T CB 2.286 71.370 68.868 0.359 0.000 1.157 263 T HN 0.339 nan 8.240 nan 0.000 0.550 264 P HA -0.026 nan 4.420 nan 0.000 0.215 264 P C 1.367 178.673 177.300 0.010 0.000 1.157 264 P CA 1.199 64.283 63.100 -0.026 0.000 0.874 264 P CB 0.114 31.619 31.700 -0.324 0.000 0.790 265 R N -2.760 117.719 120.500 -0.035 0.000 2.280 265 R HA 0.086 4.426 4.340 0.000 0.000 0.195 265 R C 0.120 176.076 176.300 -0.572 0.000 0.935 265 R CA 0.413 56.345 56.100 -0.280 0.000 1.033 265 R CB -0.080 30.022 30.300 -0.329 0.000 0.964 265 R HN 0.372 nan 8.270 nan 0.000 0.489 266 H N 0.286 119.318 119.070 -0.063 0.000 2.380 266 H HA 0.210 4.767 4.556 0.000 0.000 0.231 266 H C -2.433 172.881 175.328 -0.024 0.000 1.415 266 H CA -1.991 53.988 56.048 -0.116 0.000 1.433 266 H CB 0.761 30.355 29.762 -0.280 0.000 1.544 266 H HN 0.013 nan 8.280 nan 0.000 0.503 267 P HA 0.328 nan 4.420 nan 0.000 0.269 267 P C 0.550 177.875 177.300 0.042 0.000 1.215 267 P CA 0.406 63.525 63.100 0.032 0.000 0.780 267 P CB 1.478 33.181 31.700 0.005 0.000 0.898 268 G N 0.333 109.155 108.800 0.036 0.000 2.515 268 G HA2 0.281 4.241 3.960 0.000 0.000 0.686 268 G HA3 0.281 4.241 3.960 0.000 0.000 0.686 268 G C -0.679 174.254 174.900 0.055 0.000 1.274 268 G CA -0.409 44.715 45.100 0.039 0.000 0.874 268 G HN 0.552 nan 8.290 nan 0.000 0.631 269 A N 0.126 122.974 122.820 0.048 0.000 2.540 269 A HA 0.558 4.878 4.320 0.000 0.000 0.239 269 A C 0.652 178.297 177.584 0.103 0.000 1.061 269 A CA 0.505 52.576 52.037 0.057 0.000 0.758 269 A CB -0.109 18.915 19.000 0.039 0.000 0.991 269 A HN 1.216 nan 8.150 nan 0.000 0.502 270 I N 1.865 122.513 120.570 0.130 0.000 2.362 270 I HA 0.202 4.373 4.170 0.000 0.000 0.289 270 I C 0.525 176.734 176.117 0.154 0.000 0.994 270 I CA -0.288 61.120 61.300 0.180 0.000 1.158 270 I CB 1.577 39.741 38.000 0.274 0.000 1.315 270 I HN 0.802 nan 8.210 nan 0.000 0.451 271 E N 5.177 125.467 120.200 0.151 0.000 2.351 271 E HA 0.182 4.532 4.350 0.000 0.000 0.266 271 E C -0.973 175.714 176.600 0.145 0.000 1.031 271 E CA 0.229 56.705 56.400 0.128 0.000 0.911 271 E CB 0.682 30.505 29.700 0.206 0.000 0.986 271 E HN 0.549 nan 8.360 nan 0.000 0.446 272 T N 4.106 118.675 114.554 0.025 0.000 2.893 272 T HA 0.373 4.723 4.350 0.000 0.000 0.293 272 T C -1.456 173.167 174.700 -0.129 0.000 1.027 272 T CA -0.527 61.624 62.100 0.085 0.000 0.988 272 T CB 0.582 69.530 68.868 0.133 0.000 1.043 272 T HN 0.282 nan 8.240 nan 0.000 0.461 273 Y N 1.322 121.717 120.300 0.158 0.000 2.331 273 Y HA 0.550 5.100 4.550 0.000 0.000 0.334 273 Y C 0.172 176.193 175.900 0.201 0.000 0.960 273 Y CA -1.089 57.113 58.100 0.170 0.000 1.130 273 Y CB 0.968 39.528 38.460 0.166 0.000 1.164 273 Y HN 0.491 nan 8.280 nan 0.000 0.458 274 I N 4.179 124.937 120.570 0.313 0.000 2.441 274 I HA 0.103 4.273 4.170 0.000 0.000 0.287 274 I C -0.642 175.699 176.117 0.373 0.000 1.049 274 I CA -0.283 61.213 61.300 0.328 0.000 1.381 274 I CB 0.640 38.815 38.000 0.292 0.000 1.409 274 I HN 0.487 nan 8.210 nan 0.000 0.523 275 F N 6.964 127.076 119.950 0.270 0.000 2.361 275 F HA 0.707 5.234 4.527 0.000 0.000 0.364 275 F C 0.045 176.050 175.800 0.342 0.000 1.120 275 F CA -0.187 57.968 58.000 0.259 0.000 1.102 275 F CB 0.653 39.749 39.000 0.160 0.000 1.183 275 F HN 0.512 nan 8.300 nan 0.000 0.476 276 A N 5.435 128.218 122.820 -0.061 0.000 2.567 276 A HA 0.508 4.828 4.320 0.000 0.000 0.289 276 A C 0.253 177.777 177.584 -0.100 0.000 1.177 276 A CA -0.715 51.112 52.037 -0.351 0.000 0.694 276 A CB 1.238 19.567 19.000 -1.119 0.000 1.292 276 A HN 0.782 nan 8.150 nan 0.000 0.425 277 M N -0.135 119.409 119.600 -0.093 0.000 2.067 277 M HA 0.180 4.660 4.480 0.000 0.000 0.260 277 M C -0.482 175.585 176.300 -0.389 0.000 1.069 277 M CA 2.039 57.184 55.300 -0.259 0.000 1.117 277 M CB -0.531 31.844 32.600 -0.375 0.000 1.334 277 M HN 0.543 nan 8.290 nan 0.000 0.407 278 F N -0.713 119.296 119.950 0.098 0.000 2.611 278 F HA 0.404 4.931 4.527 0.001 0.000 0.324 278 F C 0.171 176.024 175.800 0.089 0.000 1.061 278 F CA -1.559 56.505 58.000 0.107 0.000 0.954 278 F CB 0.498 39.570 39.000 0.120 0.000 1.301 278 F HN -0.194 nan 8.300 nan 0.000 0.482 279 N N 1.280 120.173 118.700 0.323 0.000 2.513 279 N HA 0.143 4.884 4.740 0.000 0.000 0.268 279 N C -0.965 174.693 175.510 0.247 0.000 1.180 279 N CA -0.005 53.190 53.050 0.242 0.000 0.948 279 N CB 0.479 39.093 38.487 0.212 0.000 1.083 279 N HN 0.580 nan 8.380 nan 0.000 0.455 280 E N 0.937 121.272 120.200 0.226 0.000 2.141 280 E HA 0.100 4.450 4.350 0.000 0.000 0.259 280 E C 0.388 177.081 176.600 0.155 0.000 0.883 280 E CA -0.603 55.910 56.400 0.188 0.000 0.744 280 E CB 0.631 30.451 29.700 0.199 0.000 1.150 280 E HN 0.495 nan 8.360 nan 0.000 0.420 281 N N 2.818 121.590 118.700 0.119 0.000 2.550 281 N HA -0.184 4.556 4.740 0.000 0.000 0.186 281 N C 0.647 176.205 175.510 0.080 0.000 1.110 281 N CA 0.866 53.973 53.050 0.095 0.000 0.912 281 N CB 0.202 38.735 38.487 0.076 0.000 0.968 281 N HN 0.419 nan 8.380 nan 0.000 0.448 282 Q N -0.599 119.250 119.800 0.081 0.000 2.201 282 Q HA 0.232 4.572 4.340 0.000 0.000 0.217 282 Q C -0.255 175.789 176.000 0.073 0.000 0.860 282 Q CA -0.093 55.749 55.803 0.065 0.000 0.984 282 Q CB 0.580 29.349 28.738 0.051 0.000 1.095 282 Q HN 0.346 nan 8.270 nan 0.000 0.477 283 K N 0.401 120.860 120.400 0.098 0.000 2.267 283 K HA 0.205 4.525 4.320 0.000 0.000 0.236 283 K C -0.455 176.200 176.600 0.091 0.000 1.030 283 K CA -0.870 55.482 56.287 0.108 0.000 0.930 283 K CB 0.801 33.404 32.500 0.172 0.000 1.182 283 K HN -0.025 nan 8.250 nan 0.000 0.474 284 D N 1.199 121.652 120.400 0.088 0.000 2.423 284 D HA -0.018 4.623 4.640 0.000 0.000 0.238 284 D C -0.278 176.063 176.300 0.070 0.000 1.142 284 D CA 0.284 54.325 54.000 0.068 0.000 0.884 284 D CB 0.660 41.497 40.800 0.061 0.000 1.199 284 D HN 0.411 nan 8.370 nan 0.000 0.438 285 S N 0.210 115.940 115.700 0.051 0.000 2.562 285 S HA 0.523 4.993 4.470 0.000 0.000 0.281 285 S C 0.828 175.449 174.600 0.035 0.000 1.333 285 S CA -0.027 58.199 58.200 0.043 0.000 1.052 285 S CB 1.301 64.520 63.200 0.033 0.000 0.884 285 S HN 0.827 nan 8.310 nan 0.000 0.506 286 G N 0.872 109.687 108.800 0.025 0.000 2.358 286 G HA2 -0.146 3.814 3.960 0.000 0.000 0.198 286 G HA3 -0.146 3.814 3.960 0.000 0.000 0.198 286 G C 0.547 175.426 174.900 -0.035 0.000 1.220 286 G CA 0.283 45.385 45.100 0.004 0.000 1.187 286 G HN 1.781 nan 8.290 nan 0.000 0.544 287 V N -1.491 118.375 119.914 -0.080 0.000 2.469 287 V HA -0.020 4.100 4.120 0.000 0.000 0.251 287 V C 2.280 178.189 176.094 -0.309 0.000 1.064 287 V CA 2.914 65.054 62.300 -0.267 0.000 1.066 287 V CB -0.699 30.927 31.823 -0.329 0.000 0.667 287 V HN 0.621 nan 8.190 nan 0.000 0.461 288 E N 0.710 120.927 120.200 0.029 0.000 2.209 288 E HA -0.235 4.116 4.350 0.000 0.000 0.196 288 E C 2.150 178.934 176.600 0.306 0.000 0.993 288 E CA 1.688 58.281 56.400 0.321 0.000 0.819 288 E CB -0.242 29.620 29.700 0.269 0.000 0.745 288 E HN 0.807 nan 8.360 nan 0.000 0.477 289 Q N -0.156 119.722 119.800 0.130 0.000 2.280 289 Q HA 0.104 4.444 4.340 0.000 0.000 0.201 289 Q C 0.253 176.318 176.000 0.108 0.000 0.890 289 Q CA -0.059 55.830 55.803 0.144 0.000 0.947 289 Q CB 0.466 29.266 28.738 0.104 0.000 1.081 289 Q HN 0.121 nan 8.270 nan 0.000 0.502 290 N N -0.909 117.785 118.700 -0.010 0.000 2.553 290 N HA 0.068 4.809 4.740 0.000 0.000 0.298 290 N C -0.608 174.849 175.510 -0.089 0.000 1.596 290 N CA 0.001 53.022 53.050 -0.049 0.000 0.910 290 N CB 0.338 38.762 38.487 -0.105 0.000 1.336 290 N HN 0.293 nan 8.380 nan 0.000 0.497 291 W N 0.815 122.197 121.300 0.138 0.000 3.278 291 W HA 0.289 4.950 4.660 0.001 0.000 0.308 291 W C 1.530 178.112 176.519 0.104 0.000 1.253 291 W CA -0.431 57.022 57.345 0.180 0.000 1.759 291 W CB 0.505 30.159 29.460 0.324 0.000 1.093 291 W HN 0.002 nan 8.180 nan 0.000 0.648 292 G N 0.535 109.473 108.800 0.229 0.000 2.483 292 G HA2 0.235 4.195 3.960 0.000 0.000 0.248 292 G HA3 0.235 4.195 3.960 0.000 0.000 0.248 292 G C 0.420 175.270 174.900 -0.084 0.000 1.248 292 G CA -0.442 44.706 45.100 0.080 0.000 0.838 292 G HN 0.099 nan 8.290 nan 0.000 0.566 293 L N 0.168 121.278 121.223 -0.189 0.000 2.270 293 L HA 0.271 4.612 4.340 0.000 0.000 0.210 293 L C 0.088 176.412 176.870 -0.909 0.000 1.104 293 L CA 0.489 55.003 54.840 -0.543 0.000 0.804 293 L CB -0.112 41.730 42.059 -0.362 0.000 0.937 293 L HN 0.332 nan 8.230 nan 0.000 0.450 294 F N -2.772 116.945 119.950 -0.389 0.000 2.577 294 F HA 0.438 4.965 4.527 0.000 0.000 0.318 294 F C -0.132 175.627 175.800 -0.069 0.000 1.065 294 F CA -1.123 56.697 58.000 -0.301 0.000 0.929 294 F CB 0.985 39.791 39.000 -0.322 0.000 1.237 294 F HN -0.321 nan 8.300 nan 0.000 0.468 295 Y N 1.854 122.326 120.300 0.287 0.000 2.298 295 Y HA 0.242 4.793 4.550 0.001 0.000 0.329 295 Y C -1.424 174.673 175.900 0.327 0.000 1.293 295 Y CA -1.688 56.559 58.100 0.244 0.000 1.388 295 Y CB 0.125 38.673 38.460 0.147 0.000 1.309 295 Y HN 0.353 nan 8.280 nan 0.000 0.544 296 P HA -0.165 nan 4.420 nan 0.000 0.219 296 P C 0.643 177.982 177.300 0.066 0.000 1.146 296 P CA 1.674 64.830 63.100 0.093 0.000 0.808 296 P CB 0.134 31.858 31.700 0.039 0.000 0.779 297 N N -0.641 118.148 118.700 0.148 0.000 2.515 297 N HA -0.045 4.696 4.740 0.000 0.000 0.191 297 N C 0.666 176.258 175.510 0.137 0.000 1.182 297 N CA 0.352 53.461 53.050 0.098 0.000 0.879 297 N CB -0.894 37.634 38.487 0.068 0.000 0.984 297 N HN 0.130 nan 8.380 nan 0.000 0.453 298 M N -2.387 117.351 119.600 0.231 0.000 3.000 298 M HA -0.222 4.259 4.480 0.000 0.000 0.210 298 M C -0.792 175.668 176.300 0.266 0.000 0.585 298 M CA 0.750 56.178 55.300 0.214 0.000 0.798 298 M CB -1.495 31.149 32.600 0.074 0.000 2.852 298 M HN 0.220 nan 8.290 nan 0.000 0.310 299 Q N 0.731 120.730 119.800 0.332 0.000 2.259 299 Q HA 0.283 4.624 4.340 0.000 0.000 0.246 299 Q C 0.181 176.381 176.000 0.333 0.000 0.920 299 Q CA -0.404 55.600 55.803 0.336 0.000 0.895 299 Q CB 0.820 29.759 28.738 0.336 0.000 1.220 299 Q HN 0.200 nan 8.270 nan 0.000 0.439 300 H N 1.190 120.349 119.070 0.148 0.000 2.815 300 H HA -0.028 4.529 4.556 0.000 0.000 0.350 300 H C 0.925 176.079 175.328 -0.291 0.000 1.080 300 H CA 0.088 55.968 56.048 -0.280 0.000 1.433 300 H CB 1.102 30.694 29.762 -0.284 0.000 1.432 300 H HN 0.441 nan 8.280 nan 0.000 0.592 301 V N 4.508 124.074 119.914 -0.579 0.000 2.591 301 V HA -0.128 3.992 4.120 0.000 0.000 0.249 301 V C -0.115 175.848 176.094 -0.219 0.000 1.053 301 V CA 1.263 63.186 62.300 -0.628 0.000 1.068 301 V CB -0.542 30.768 31.823 -0.855 0.000 0.689 301 V HN 0.676 nan 8.190 nan 0.000 0.462 302 Y N -2.277 117.959 120.300 -0.108 0.000 2.592 302 Y HA 0.674 5.224 4.550 0.000 0.000 0.334 302 Y C -3.180 172.612 175.900 -0.179 0.000 1.136 302 Y CA -3.748 54.294 58.100 -0.096 0.000 1.042 302 Y CB 0.382 38.789 38.460 -0.089 0.000 1.325 302 Y HN -0.232 nan 8.280 nan 0.000 0.457 303 P HA 0.260 nan 4.420 nan 0.000 0.267 303 P C -0.660 176.516 177.300 -0.207 0.000 1.205 303 P CA 0.534 63.487 63.100 -0.245 0.000 0.765 303 P CB 1.287 32.888 31.700 -0.166 0.000 0.828 304 I N 2.421 122.759 120.570 -0.386 0.000 2.656 304 I HA 0.265 4.435 4.170 0.000 0.000 0.292 304 I C -0.346 175.470 176.117 -0.503 0.000 1.144 304 I CA -0.610 60.435 61.300 -0.426 0.000 1.038 304 I CB 2.472 40.156 38.000 -0.527 0.000 1.244 304 I HN 0.309 nan 8.210 nan 0.000 0.420 305 N N 4.235 122.644 118.700 -0.486 0.000 2.442 305 N HA 0.585 5.326 4.740 0.000 0.000 0.274 305 N C -1.062 174.218 175.510 -0.383 0.000 1.002 305 N CA -0.290 52.565 53.050 -0.325 0.000 0.910 305 N CB 1.204 39.568 38.487 -0.205 0.000 1.244 305 N HN 0.215 nan 8.380 nan 0.000 0.492 306 F N 0.000 119.909 119.950 -0.068 0.000 2.286 306 F HA 0.000 4.527 4.527 0.000 0.000 0.279 306 F CA 0.000 57.956 58.000 -0.073 0.000 1.383 306 F CB 0.000 38.962 39.000 -0.063 0.000 1.145 306 F HN 0.000 nan 8.300 nan 0.000 0.574