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 2exy_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.266 176.300 -0.057 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 1 D CB 0.000 40.752 40.800 -0.079 0.000 0.688 2 I N 0.900 121.431 120.570 -0.065 0.000 3.087 2 I HA -0.068 4.103 4.170 0.000 0.000 0.318 2 I C 0.046 176.120 176.117 -0.071 0.000 1.209 2 I CA 0.577 61.838 61.300 -0.064 0.000 1.460 2 I CB 0.365 38.317 38.000 -0.080 0.000 1.306 2 I HN 0.362 nan 8.210 nan 0.000 0.560 3 V N 8.517 128.402 119.914 -0.049 0.000 2.266 3 V HA 0.261 4.381 4.120 0.000 0.000 0.271 3 V C 0.300 176.374 176.094 -0.033 0.000 1.032 3 V CA -0.569 61.706 62.300 -0.041 0.000 0.806 3 V CB 0.960 32.769 31.823 -0.024 0.000 1.052 3 V HN 0.385 nan 8.190 nan 0.000 0.449 4 L N 4.009 125.202 121.223 -0.050 0.000 2.319 4 L HA 0.460 4.800 4.340 0.000 0.000 0.280 4 L C 0.410 177.277 176.870 -0.004 0.000 1.099 4 L CA 0.384 55.200 54.840 -0.040 0.000 0.828 4 L CB 1.038 43.048 42.059 -0.081 0.000 1.150 4 L HN 0.482 nan 8.230 nan 0.000 0.442 5 T N 3.170 117.739 114.554 0.025 0.000 2.930 5 T HA 0.235 4.586 4.350 0.000 0.000 0.313 5 T C -0.468 174.286 174.700 0.089 0.000 1.019 5 T CA -0.672 61.458 62.100 0.050 0.000 1.004 5 T CB 1.006 69.899 68.868 0.042 0.000 0.987 5 T HN 0.464 nan 8.240 nan 0.000 0.456 6 Q N 1.923 121.797 119.800 0.123 0.000 2.296 6 Q HA 0.290 4.631 4.340 0.000 0.000 0.262 6 Q C 1.153 177.249 176.000 0.161 0.000 0.981 6 Q CA -0.320 55.596 55.803 0.188 0.000 0.905 6 Q CB 1.307 30.205 28.738 0.268 0.000 1.186 6 Q HN 0.607 nan 8.270 nan 0.000 0.399 7 S N 3.567 119.364 115.700 0.161 0.000 2.534 7 S HA -0.062 4.408 4.470 0.000 0.000 0.217 7 S C -1.472 173.196 174.600 0.114 0.000 1.097 7 S CA 0.359 58.633 58.200 0.123 0.000 1.288 7 S CB -0.768 62.502 63.200 0.116 0.000 1.109 7 S HN 0.539 nan 8.310 nan 0.000 0.398 8 P HA 0.163 nan 4.420 nan 0.000 0.258 8 P C -0.302 177.064 177.300 0.109 0.000 1.187 8 P CA 0.462 63.620 63.100 0.097 0.000 0.767 8 P CB 0.552 32.307 31.700 0.092 0.000 0.770 9 A N 4.662 127.534 122.820 0.088 0.000 1.929 9 A HA 0.040 4.360 4.320 0.000 0.000 0.216 9 A C 0.849 178.483 177.584 0.083 0.000 1.176 9 A CA 1.292 53.383 52.037 0.089 0.000 0.628 9 A CB -0.309 18.729 19.000 0.064 0.000 0.816 9 A HN 0.547 nan 8.150 nan 0.000 0.444 10 I N -0.670 119.941 120.570 0.068 0.000 2.722 10 I HA 0.421 4.591 4.170 0.000 0.000 0.292 10 I C -0.838 175.313 176.117 0.057 0.000 1.267 10 I CA -0.474 60.861 61.300 0.058 0.000 1.036 10 I CB 2.195 40.218 38.000 0.038 0.000 1.281 10 I HN 0.479 nan 8.210 nan 0.000 0.423 11 M N 2.756 122.393 119.600 0.061 0.000 2.578 11 M HA 0.730 5.211 4.480 0.000 0.000 0.276 11 M C -1.834 174.501 176.300 0.059 0.000 1.245 11 M CA -0.464 54.870 55.300 0.057 0.000 0.871 11 M CB 2.555 35.191 32.600 0.060 0.000 1.722 11 M HN 0.337 nan 8.290 nan 0.000 0.473 12 S N 0.868 116.601 115.700 0.055 0.000 2.541 12 S HA 1.000 5.470 4.470 0.000 0.000 0.280 12 S C -1.308 173.322 174.600 0.050 0.000 1.112 12 S CA -0.574 57.664 58.200 0.063 0.000 0.925 12 S CB 2.049 65.297 63.200 0.080 0.000 1.067 12 S HN 1.038 nan 8.310 nan 0.000 0.479 13 A N 1.366 124.212 122.820 0.043 0.000 2.589 13 A HA 0.856 5.176 4.320 0.000 0.000 0.296 13 A C -0.855 176.738 177.584 0.016 0.000 1.062 13 A CA -0.655 51.397 52.037 0.025 0.000 0.686 13 A CB 0.972 19.978 19.000 0.010 0.000 1.282 13 A HN 1.163 nan 8.150 nan 0.000 0.404 14 A N 2.556 125.381 122.820 0.008 0.000 2.409 14 A HA 0.679 4.999 4.320 0.000 0.000 0.262 14 A C -2.379 175.193 177.584 -0.020 0.000 1.113 14 A CA -1.272 50.760 52.037 -0.008 0.000 0.790 14 A CB -0.617 18.380 19.000 -0.006 0.000 1.046 14 A HN 0.533 nan 8.150 nan 0.000 0.496 15 P HA 0.056 nan 4.420 nan 0.000 0.269 15 P C 1.169 178.449 177.300 -0.033 0.000 1.185 15 P CA 2.331 65.411 63.100 -0.033 0.000 0.769 15 P CB 0.386 32.063 31.700 -0.038 0.000 0.809 16 G N 0.216 108.994 108.800 -0.037 0.000 2.184 16 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 16 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 16 G C 0.177 175.054 174.900 -0.039 0.000 0.975 16 G CA 0.198 45.276 45.100 -0.037 0.000 0.642 16 G HN 0.639 nan 8.290 nan 0.000 0.536 17 D N 0.108 120.483 120.400 -0.041 0.000 2.294 17 D HA 0.509 5.150 4.640 0.000 0.000 0.250 17 D C 0.241 176.506 176.300 -0.059 0.000 1.058 17 D CA -0.483 53.493 54.000 -0.040 0.000 0.950 17 D CB 0.850 41.633 40.800 -0.028 0.000 1.158 17 D HN 0.164 nan 8.370 nan 0.000 0.453 18 K N 1.697 122.063 120.400 -0.055 0.000 2.264 18 K HA 0.406 4.726 4.320 0.000 0.000 0.277 18 K C -1.163 175.395 176.600 -0.070 0.000 1.067 18 K CA -0.631 55.612 56.287 -0.073 0.000 0.900 18 K CB 0.948 33.411 32.500 -0.062 0.000 1.124 18 K HN 0.158 nan 8.250 nan 0.000 0.469 19 V N 3.909 123.765 119.914 -0.096 0.000 2.581 19 V HA 0.552 4.673 4.120 0.000 0.000 0.303 19 V C -1.133 174.899 176.094 -0.103 0.000 1.041 19 V CA -0.101 62.151 62.300 -0.080 0.000 0.907 19 V CB 2.128 33.910 31.823 -0.068 0.000 0.994 19 V HN 0.879 nan 8.190 nan 0.000 0.442 20 T N 7.940 122.455 114.554 -0.065 0.000 2.921 20 T HA 0.564 4.914 4.350 0.000 0.000 0.297 20 T C -0.583 174.108 174.700 -0.016 0.000 1.013 20 T CA -0.489 61.573 62.100 -0.063 0.000 0.990 20 T CB 1.335 70.179 68.868 -0.039 0.000 1.023 20 T HN 0.798 nan 8.240 nan 0.000 0.447 21 M N 0.921 120.510 119.600 -0.019 0.000 2.393 21 M HA 0.684 5.164 4.480 0.000 0.000 0.316 21 M C -0.713 175.688 176.300 0.169 0.000 1.087 21 M CA -0.771 54.575 55.300 0.076 0.000 0.937 21 M CB 1.666 34.329 32.600 0.106 0.000 1.668 21 M HN 0.293 nan 8.290 nan 0.000 0.438 22 T N 1.277 115.957 114.554 0.211 0.000 2.918 22 T HA 0.518 4.868 4.350 0.000 0.000 0.283 22 T C -0.801 174.101 174.700 0.336 0.000 1.001 22 T CA -0.532 61.724 62.100 0.260 0.000 1.041 22 T CB 1.450 70.418 68.868 0.167 0.000 1.028 22 T HN 0.863 nan 8.240 nan 0.000 0.511 23 c N 2.594 121.385 118.600 0.320 0.000 3.027 23 c HA 0.554 5.124 4.570 0.000 0.000 0.350 23 c C -0.315 173.876 174.090 0.169 0.000 1.042 23 c CA -0.593 55.869 56.329 0.221 0.000 1.350 23 c CB -0.949 41.639 42.510 0.130 0.000 1.809 23 c HN 0.842 nan 8.230 nan 0.000 0.513 24 S N 3.137 118.913 115.700 0.126 0.000 2.554 24 S HA 0.820 5.290 4.470 0.000 0.000 0.278 24 S C 0.218 174.857 174.600 0.065 0.000 1.242 24 S CA -0.193 58.071 58.200 0.107 0.000 1.051 24 S CB 1.575 64.825 63.200 0.083 0.000 0.986 24 S HN 1.203 nan 8.310 nan 0.000 0.502 25 A N 1.561 124.422 122.820 0.068 0.000 2.324 25 A HA 0.594 4.915 4.320 0.000 0.000 0.330 25 A C 1.222 178.822 177.584 0.028 0.000 1.165 25 A CA -0.471 51.582 52.037 0.027 0.000 0.813 25 A CB 0.647 19.659 19.000 0.019 0.000 1.197 25 A HN 0.873 nan 8.150 nan 0.000 0.484 26 S N 1.764 117.469 115.700 0.009 0.000 2.359 26 S HA -0.098 4.372 4.470 0.000 0.000 0.224 26 S C 1.266 175.875 174.600 0.014 0.000 1.035 26 S CA 1.926 60.132 58.200 0.009 0.000 1.018 26 S CB -0.379 62.820 63.200 -0.001 0.000 0.876 26 S HN 0.664 nan 8.310 nan 0.000 0.448 27 S N 0.120 115.827 115.700 0.012 0.000 4.213 27 S HA 0.602 5.072 4.470 0.000 0.000 0.205 27 S C -0.041 174.578 174.600 0.032 0.000 1.008 27 S CA -0.590 57.620 58.200 0.018 0.000 1.742 27 S CB 0.409 63.616 63.200 0.012 0.000 0.754 27 S HN 0.378 nan 8.310 nan 0.000 0.715 28 S N 0.905 116.626 115.700 0.034 0.000 2.502 28 S HA 0.721 5.191 4.470 0.000 0.000 0.304 28 S C -0.756 173.875 174.600 0.051 0.000 1.097 28 S CA -0.635 57.597 58.200 0.054 0.000 1.045 28 S CB 0.830 64.061 63.200 0.052 0.000 1.019 28 S HN 0.533 nan 8.310 nan 0.000 0.481 29 V N 1.619 121.579 119.914 0.077 0.000 3.155 29 V HA 1.047 5.167 4.120 0.000 0.000 0.313 29 V C -0.752 175.390 176.094 0.080 0.000 1.162 29 V CA -0.977 61.332 62.300 0.015 0.000 1.048 29 V CB 1.669 33.413 31.823 -0.131 0.000 1.092 29 V HN 0.934 nan 8.190 nan 0.000 0.447 30 S N -1.126 114.572 115.700 -0.004 0.000 2.548 30 S HA 0.679 5.150 4.470 0.000 0.000 0.278 30 S C -1.189 173.404 174.600 -0.011 0.000 1.150 30 S CA -0.580 57.644 58.200 0.040 0.000 0.907 30 S CB 0.655 63.948 63.200 0.154 0.000 1.108 30 S HN 1.720 nan 8.310 nan 0.000 0.459 31 Y N 0.543 120.849 120.300 0.010 0.000 3.128 31 Y HA -0.165 4.385 4.550 0.000 0.000 0.187 31 Y C 0.377 176.122 175.900 -0.257 0.000 1.597 31 Y CA -0.271 57.821 58.100 -0.014 0.000 1.183 31 Y CB -1.840 36.645 38.460 0.043 0.000 1.454 31 Y HN 0.696 nan 8.280 nan 0.000 0.460 32 I N 0.881 121.219 120.570 -0.387 0.000 3.194 32 I HA 0.060 4.230 4.170 0.000 0.000 0.283 32 I C 1.080 177.060 176.117 -0.229 0.000 1.199 32 I CA 0.042 61.010 61.300 -0.554 0.000 1.328 32 I CB 0.263 37.767 38.000 -0.826 0.000 1.404 32 I HN 0.318 nan 8.210 nan 0.000 0.618 33 H N 1.171 120.107 119.070 -0.223 0.000 2.855 33 H HA 0.502 5.059 4.556 0.001 0.000 0.363 33 H C -1.425 173.775 175.328 -0.213 0.000 1.185 33 H CA -0.896 55.109 56.048 -0.072 0.000 1.174 33 H CB 1.405 31.199 29.762 0.053 0.000 1.857 33 H HN 0.483 nan 8.280 nan 0.000 0.565 34 W N 0.792 122.198 121.300 0.177 0.000 3.097 34 W HA 0.435 5.095 4.660 -0.000 0.000 0.335 34 W C -1.326 175.273 176.519 0.133 0.000 1.114 34 W CA -0.565 56.946 57.345 0.277 0.000 1.231 34 W CB 1.181 30.812 29.460 0.285 0.000 1.388 34 W HN 0.333 nan 8.180 nan 0.000 0.485 35 Y N 1.398 122.077 120.300 0.632 0.000 2.429 35 Y HA 0.413 4.963 4.550 0.000 0.000 0.342 35 Y C 0.102 176.173 175.900 0.284 0.000 1.004 35 Y CA -1.383 56.981 58.100 0.440 0.000 1.075 35 Y CB 1.943 40.624 38.460 0.368 0.000 1.214 35 Y HN 0.313 nan 8.280 nan 0.000 0.455 36 Q N 2.933 122.853 119.800 0.200 0.000 2.271 36 Q HA 0.350 4.690 4.340 0.000 0.000 0.258 36 Q C -1.349 174.461 176.000 -0.317 0.000 0.936 36 Q CA -0.784 54.878 55.803 -0.235 0.000 0.909 36 Q CB 1.420 29.657 28.738 -0.835 0.000 1.253 36 Q HN 0.813 nan 8.270 nan 0.000 0.440 37 Q N 3.986 123.500 119.800 -0.477 0.000 2.337 37 Q HA 0.324 4.665 4.340 0.000 0.000 0.264 37 Q C -1.430 174.346 176.000 -0.373 0.000 1.007 37 Q CA -0.485 55.099 55.803 -0.365 0.000 0.727 37 Q CB 1.273 29.788 28.738 -0.372 0.000 1.256 37 Q HN 0.515 nan 8.270 nan 0.000 0.467 38 K N 1.321 121.551 120.400 -0.284 0.000 2.118 38 K HA 0.369 4.689 4.320 0.000 0.000 0.264 38 K C -0.237 176.267 176.600 -0.160 0.000 1.000 38 K CA -0.534 55.615 56.287 -0.230 0.000 0.929 38 K CB 1.241 33.628 32.500 -0.188 0.000 1.021 38 K HN 0.532 nan 8.250 nan 0.000 0.463 39 S N 0.776 116.399 115.700 -0.127 0.000 2.593 39 S HA 0.086 4.556 4.470 0.000 0.000 0.300 39 S C 1.222 175.781 174.600 -0.068 0.000 1.267 39 S CA 0.847 58.996 58.200 -0.086 0.000 1.065 39 S CB 0.237 63.400 63.200 -0.061 0.000 0.807 39 S HN 0.946 nan 8.310 nan 0.000 0.499 40 G N 2.351 111.118 108.800 -0.055 0.000 2.179 40 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 40 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 40 G C 0.137 175.012 174.900 -0.042 0.000 0.977 40 G CA 0.259 45.333 45.100 -0.042 0.000 0.641 40 G HN 1.145 nan 8.290 nan 0.000 0.533 41 T N -1.068 113.454 114.554 -0.055 0.000 2.893 41 T HA 0.750 5.100 4.350 0.000 0.000 0.291 41 T C 0.351 175.023 174.700 -0.046 0.000 1.028 41 T CA 0.318 62.390 62.100 -0.046 0.000 0.995 41 T CB 1.938 70.775 68.868 -0.051 0.000 1.051 41 T HN 1.367 nan 8.240 nan 0.000 0.470 42 S N 1.876 117.560 115.700 -0.025 0.000 2.580 42 S HA 0.379 4.849 4.470 0.000 0.000 0.266 42 S C -2.497 172.097 174.600 -0.010 0.000 1.354 42 S CA -0.904 57.285 58.200 -0.017 0.000 1.008 42 S CB -0.766 62.433 63.200 -0.001 0.000 0.898 42 S HN 0.596 nan 8.310 nan 0.000 0.555 43 P HA 0.354 nan 4.420 nan 0.000 0.269 43 P C -0.763 176.621 177.300 0.141 0.000 1.217 43 P CA -0.213 62.920 63.100 0.055 0.000 0.783 43 P CB 0.326 32.064 31.700 0.063 0.000 0.898 44 K N 1.150 121.670 120.400 0.200 0.000 2.397 44 K HA 0.342 4.662 4.320 0.000 0.000 0.253 44 K C -0.562 176.272 176.600 0.390 0.000 0.932 44 K CA -0.815 55.622 56.287 0.250 0.000 0.795 44 K CB 1.216 33.813 32.500 0.162 0.000 1.159 44 K HN 0.156 nan 8.250 nan 0.000 0.424 45 R N 3.689 124.384 120.500 0.326 0.000 2.399 45 R HA 0.000 4.340 4.340 0.000 0.000 0.324 45 R C 0.143 176.600 176.300 0.262 0.000 1.030 45 R CA 0.400 56.580 56.100 0.133 0.000 0.984 45 R CB 0.213 30.515 30.300 0.003 0.000 0.961 45 R HN 0.756 nan 8.270 nan 0.000 0.433 46 W N 4.438 125.709 121.300 -0.049 0.000 2.984 46 W HA 0.180 4.840 4.660 0.000 0.000 0.288 46 W C 0.186 176.721 176.519 0.027 0.000 1.016 46 W CA 0.016 57.342 57.345 -0.032 0.000 1.835 46 W CB 0.323 29.771 29.460 -0.021 0.000 1.201 46 W HN 0.384 nan 8.180 nan 0.000 0.529 47 I N 0.168 120.893 120.570 0.258 0.000 2.648 47 I HA 0.276 4.446 4.170 0.000 0.000 0.304 47 I C -0.867 175.483 176.117 0.388 0.000 1.009 47 I CA -1.088 60.352 61.300 0.235 0.000 1.114 47 I CB 1.954 40.108 38.000 0.258 0.000 1.293 47 I HN 0.025 nan 8.210 nan 0.000 0.449 48 Y N 0.797 121.188 120.300 0.151 0.000 2.625 48 Y HA 0.434 4.984 4.550 0.000 0.000 0.338 48 Y C -0.568 175.511 175.900 0.299 0.000 1.123 48 Y CA -1.391 56.799 58.100 0.150 0.000 1.046 48 Y CB 0.973 39.285 38.460 -0.247 0.000 1.299 48 Y HN 0.564 nan 8.280 nan 0.000 0.464 49 D N 1.832 122.621 120.400 0.648 0.000 2.689 49 D HA -0.207 4.433 4.640 0.000 0.000 0.237 49 D C 0.666 177.147 176.300 0.302 0.000 1.148 49 D CA 1.880 56.193 54.000 0.521 0.000 0.656 49 D CB -1.367 39.673 40.800 0.400 0.000 1.050 49 D HN 0.977 nan 8.370 nan 0.000 0.426 50 T N -2.992 111.725 114.554 0.272 0.000 11.216 50 T HA -0.310 4.040 4.350 0.000 0.000 0.398 50 T C 0.815 175.663 174.700 0.247 0.000 1.598 50 T CA 2.456 64.714 62.100 0.263 0.000 2.576 50 T CB -1.212 67.758 68.868 0.169 0.000 2.740 50 T HN 0.837 nan 8.240 nan 0.000 0.942 51 S N -0.857 114.907 115.700 0.107 0.000 2.885 51 S HA 0.354 4.824 4.470 0.000 0.000 0.238 51 S C -0.764 173.775 174.600 -0.100 0.000 0.766 51 S CA -0.834 57.387 58.200 0.036 0.000 1.089 51 S CB 0.343 63.566 63.200 0.038 0.000 1.396 51 S HN 0.466 nan 8.310 nan 0.000 0.509 52 K N 2.454 122.681 120.400 -0.288 0.000 2.299 52 K HA 0.455 4.776 4.320 0.000 0.000 0.268 52 K C -0.278 176.118 176.600 -0.339 0.000 1.075 52 K CA -0.480 55.519 56.287 -0.480 0.000 0.936 52 K CB 1.091 32.920 32.500 -1.118 0.000 1.228 52 K HN 0.401 nan 8.250 nan 0.000 0.454 53 L N 2.237 123.354 121.223 -0.176 0.000 2.483 53 L HA 0.049 4.389 4.340 0.000 0.000 0.276 53 L C 0.750 177.567 176.870 -0.088 0.000 1.213 53 L CA 0.295 55.032 54.840 -0.172 0.000 0.843 53 L CB 0.017 41.960 42.059 -0.194 0.000 1.107 53 L HN 0.559 nan 8.230 nan 0.000 0.487 54 T N 0.945 115.427 114.554 -0.121 0.000 2.882 54 T HA 0.003 4.353 4.350 0.000 0.000 0.287 54 T C 0.510 175.141 174.700 -0.116 0.000 1.014 54 T CA -0.449 61.633 62.100 -0.031 0.000 1.049 54 T CB 1.225 70.045 68.868 -0.080 0.000 1.001 54 T HN 0.655 nan 8.240 nan 0.000 0.525 55 S N 1.097 116.765 115.700 -0.053 0.000 2.752 55 S HA 0.320 4.790 4.470 0.000 0.000 0.329 55 S C 1.387 175.928 174.600 -0.098 0.000 1.204 55 S CA 0.778 58.941 58.200 -0.062 0.000 1.252 55 S CB -1.295 61.886 63.200 -0.031 0.000 1.053 55 S HN 1.110 nan 8.310 nan 0.000 0.533 56 G N 3.416 112.137 108.800 -0.131 0.000 2.481 56 G HA2 -0.212 3.748 3.960 0.000 0.000 0.200 56 G HA3 -0.212 3.748 3.960 0.000 0.000 0.200 56 G C 0.039 174.789 174.900 -0.250 0.000 1.012 56 G CA -0.242 44.776 45.100 -0.136 0.000 0.676 56 G HN 0.919 nan 8.290 nan 0.000 0.488 57 V N 3.825 123.446 119.914 -0.489 0.000 2.557 57 V HA 0.298 4.418 4.120 0.000 0.000 0.301 57 V C -1.294 174.597 176.094 -0.339 0.000 1.026 57 V CA -0.343 61.476 62.300 -0.801 0.000 1.137 57 V CB 0.766 31.819 31.823 -1.284 0.000 0.917 57 V HN 0.236 nan 8.190 nan 0.000 0.484 58 P HA 0.010 nan 4.420 nan 0.000 0.265 58 P C 0.728 178.081 177.300 0.087 0.000 1.187 58 P CA 0.006 63.147 63.100 0.068 0.000 0.766 58 P CB 0.436 32.285 31.700 0.247 0.000 0.820 59 V N 3.370 123.306 119.914 0.037 0.000 3.488 59 V HA -0.123 3.997 4.120 0.000 0.000 0.273 59 V C 2.194 178.306 176.094 0.029 0.000 1.209 59 V CA 1.178 63.488 62.300 0.017 0.000 1.179 59 V CB -1.449 30.370 31.823 -0.007 0.000 0.842 59 V HN 0.593 nan 8.190 nan 0.000 0.515 60 R N -0.180 120.367 120.500 0.078 0.000 2.115 60 R HA -0.012 4.329 4.340 0.000 0.000 0.226 60 R C 0.570 176.790 176.300 -0.133 0.000 1.100 60 R CA 0.686 56.772 56.100 -0.023 0.000 0.980 60 R CB 0.069 30.367 30.300 -0.003 0.000 0.875 60 R HN 0.420 nan 8.270 nan 0.000 0.445 61 F N 0.527 120.432 119.950 -0.074 0.000 2.389 61 F HA 0.179 4.706 4.527 0.000 0.000 0.337 61 F C 0.387 176.107 175.800 -0.133 0.000 1.112 61 F CA -0.118 57.817 58.000 -0.109 0.000 1.192 61 F CB 1.606 40.530 39.000 -0.127 0.000 1.185 61 F HN -0.050 nan 8.300 nan 0.000 0.552 62 S N 0.851 116.546 115.700 -0.008 0.000 2.572 62 S HA 0.805 5.275 4.470 0.000 0.000 0.274 62 S C -0.640 173.926 174.600 -0.057 0.000 1.150 62 S CA -0.800 57.378 58.200 -0.037 0.000 0.944 62 S CB 1.333 64.501 63.200 -0.054 0.000 1.071 62 S HN 0.943 nan 8.310 nan 0.000 0.479 63 G N 0.535 109.331 108.800 -0.007 0.000 2.461 63 G HA2 0.778 4.738 3.960 0.000 0.000 0.329 63 G HA3 0.778 4.738 3.960 0.000 0.000 0.329 63 G C -0.518 174.447 174.900 0.109 0.000 1.170 63 G CA -0.499 44.643 45.100 0.071 0.000 0.935 63 G HN 1.287 nan 8.290 nan 0.000 0.492 64 S N -1.606 114.219 115.700 0.209 0.000 2.671 64 S HA 0.804 5.274 4.470 0.000 0.000 0.270 64 S C -0.133 174.573 174.600 0.177 0.000 1.166 64 S CA 0.995 59.276 58.200 0.135 0.000 0.868 64 S CB 0.891 64.119 63.200 0.047 0.000 1.190 64 S HN 2.682 nan 8.310 nan 0.000 0.494 65 G N 0.483 109.238 108.800 -0.076 0.000 2.373 65 G HA2 0.448 4.408 3.960 0.000 0.000 0.634 65 G HA3 0.448 4.408 3.960 0.000 0.000 0.634 65 G C -0.664 173.714 174.900 -0.870 0.000 1.267 65 G CA 0.405 45.212 45.100 -0.487 0.000 1.008 65 G HN 2.321 nan 8.290 nan 0.000 0.497 66 S N -1.926 112.860 115.700 -1.524 0.000 2.639 66 S HA 0.632 5.102 4.470 0.000 0.000 0.319 66 S C 1.356 175.662 174.600 -0.490 0.000 0.991 66 S CA 0.692 58.381 58.200 -0.850 0.000 0.858 66 S CB 1.060 64.040 63.200 -0.366 0.000 1.068 66 S HN 3.017 nan 8.310 nan 0.000 0.458 67 G N 3.085 111.858 108.800 -0.045 0.000 4.217 67 G HA2 -0.487 3.474 3.960 0.000 0.000 0.366 67 G HA3 -0.487 3.474 3.960 0.000 0.000 0.366 67 G C 1.264 176.296 174.900 0.219 0.000 1.707 67 G CA 2.146 47.328 45.100 0.137 0.000 1.697 67 G HN 1.945 nan 8.290 nan 0.000 0.855 68 T N -0.884 113.722 114.554 0.086 0.000 3.031 68 T HA 0.423 4.773 4.350 0.000 0.000 0.254 68 T C 0.999 175.778 174.700 0.133 0.000 1.060 68 T CA 1.828 63.987 62.100 0.099 0.000 1.135 68 T CB -0.156 68.737 68.868 0.041 0.000 0.896 68 T HN 1.091 nan 8.240 nan 0.000 0.472 69 S N 0.158 115.888 115.700 0.049 0.000 2.594 69 S HA 0.690 5.160 4.470 0.000 0.000 0.296 69 S C -1.844 172.732 174.600 -0.040 0.000 1.124 69 S CA -0.740 57.509 58.200 0.081 0.000 1.011 69 S CB 0.601 63.817 63.200 0.026 0.000 1.016 69 S HN 0.320 nan 8.310 nan 0.000 0.485 70 Y N 1.540 121.888 120.300 0.079 0.000 2.659 70 Y HA 0.789 5.339 4.550 0.000 0.000 0.333 70 Y C 0.593 176.656 175.900 0.273 0.000 1.064 70 Y CA -0.554 57.635 58.100 0.148 0.000 1.141 70 Y CB 2.038 40.573 38.460 0.125 0.000 1.316 70 Y HN 0.801 nan 8.280 nan 0.000 0.509 71 S N 0.645 116.668 115.700 0.539 0.000 2.588 71 S HA 0.771 5.241 4.470 0.000 0.000 0.269 71 S C -2.111 172.665 174.600 0.292 0.000 1.157 71 S CA -0.872 57.589 58.200 0.435 0.000 0.824 71 S CB 1.725 65.032 63.200 0.179 0.000 1.126 71 S HN 0.837 nan 8.310 nan 0.000 0.464 72 L N 1.005 122.114 121.223 -0.189 0.000 2.408 72 L HA 0.870 5.211 4.340 0.000 0.000 0.268 72 L C -1.316 175.336 176.870 -0.364 0.000 0.986 72 L CA 0.013 54.482 54.840 -0.617 0.000 0.820 72 L CB 2.145 43.197 42.059 -1.678 0.000 1.303 72 L HN 0.959 nan 8.230 nan 0.000 0.411 73 T N 4.993 119.379 114.554 -0.279 0.000 2.906 73 T HA 0.622 4.972 4.350 0.000 0.000 0.295 73 T C -0.774 173.733 174.700 -0.323 0.000 1.061 73 T CA -0.376 61.581 62.100 -0.238 0.000 1.000 73 T CB 1.812 70.592 68.868 -0.147 0.000 1.103 73 T HN 0.441 nan 8.240 nan 0.000 0.486 74 I N 2.620 122.979 120.570 -0.352 0.000 2.448 74 I HA 0.314 4.484 4.170 0.000 0.000 0.281 74 I C -0.284 175.663 176.117 -0.284 0.000 1.027 74 I CA -0.842 60.169 61.300 -0.482 0.000 1.111 74 I CB 1.373 38.987 38.000 -0.643 0.000 1.236 74 I HN 0.415 nan 8.210 nan 0.000 0.452 75 N N 4.777 123.340 118.700 -0.229 0.000 2.402 75 N HA 0.117 4.857 4.740 0.000 0.000 0.252 75 N C -0.448 174.981 175.510 -0.134 0.000 1.118 75 N CA 0.680 53.644 53.050 -0.144 0.000 0.945 75 N CB 0.666 39.090 38.487 -0.105 0.000 1.147 75 N HN 0.649 nan 8.380 nan 0.000 0.495 76 T N 1.417 115.904 114.554 -0.112 0.000 2.702 76 T HA -0.213 4.137 4.350 0.000 0.000 0.487 76 T C 0.267 174.899 174.700 -0.113 0.000 0.797 76 T CA 0.393 62.440 62.100 -0.088 0.000 2.578 76 T CB -1.153 67.677 68.868 -0.064 0.000 1.695 76 T HN 0.668 nan 8.240 nan 0.000 0.564 77 M N 2.355 121.884 119.600 -0.117 0.000 2.241 77 M HA 0.627 5.108 4.480 0.000 0.000 0.335 77 M C 0.186 176.452 176.300 -0.056 0.000 1.122 77 M CA 0.100 55.325 55.300 -0.125 0.000 1.164 77 M CB 0.811 33.346 32.600 -0.108 0.000 1.459 77 M HN 0.202 nan 8.290 nan 0.000 0.461 78 E N 1.844 122.034 120.200 -0.017 0.000 2.243 78 E HA 0.469 4.819 4.350 0.000 0.000 0.260 78 E C 0.540 177.151 176.600 0.018 0.000 0.985 78 E CA -0.045 56.360 56.400 0.010 0.000 0.858 78 E CB 1.564 31.289 29.700 0.041 0.000 1.210 78 E HN 0.861 nan 8.360 nan 0.000 0.411 79 A N 0.938 123.758 122.820 -0.000 0.000 1.972 79 A HA -0.197 4.123 4.320 0.000 0.000 0.219 79 A C 1.430 179.016 177.584 0.005 0.000 1.169 79 A CA 1.824 53.851 52.037 -0.016 0.000 0.635 79 A CB -0.655 18.317 19.000 -0.046 0.000 0.810 79 A HN 0.654 nan 8.150 nan 0.000 0.446 80 E N -0.217 120.003 120.200 0.032 0.000 2.520 80 E HA -0.082 4.268 4.350 0.000 0.000 0.201 80 E C -0.195 176.462 176.600 0.095 0.000 1.122 80 E CA 0.758 57.187 56.400 0.047 0.000 0.896 80 E CB -0.143 29.596 29.700 0.064 0.000 0.891 80 E HN 0.433 nan 8.360 nan 0.000 0.533 81 D N 1.033 121.509 120.400 0.126 0.000 2.369 81 D HA 0.125 4.765 4.640 0.000 0.000 0.211 81 D C 0.136 176.521 176.300 0.142 0.000 1.077 81 D CA 0.078 54.221 54.000 0.238 0.000 0.842 81 D CB 0.481 41.452 40.800 0.284 0.000 0.947 81 D HN 0.303 nan 8.370 nan 0.000 0.509 82 A N 0.898 123.735 122.820 0.027 0.000 2.491 82 A HA 0.535 4.855 4.320 0.000 0.000 0.261 82 A C 0.479 177.975 177.584 -0.147 0.000 1.101 82 A CA 0.440 52.455 52.037 -0.035 0.000 0.772 82 A CB 0.069 19.040 19.000 -0.047 0.000 1.043 82 A HN 0.218 nan 8.150 nan 0.000 0.501 83 A N 2.119 124.781 122.820 -0.264 0.000 2.375 83 A HA 0.708 5.029 4.320 0.000 0.000 0.299 83 A C -0.414 176.804 177.584 -0.610 0.000 1.044 83 A CA -0.282 51.475 52.037 -0.466 0.000 0.585 83 A CB 0.120 18.731 19.000 -0.648 0.000 1.438 83 A HN 0.972 nan 8.150 nan 0.000 0.574 84 T N 1.330 115.459 114.554 -0.708 0.000 2.791 84 T HA 0.582 4.932 4.350 0.000 0.000 0.288 84 T C -1.368 172.849 174.700 -0.805 0.000 0.999 84 T CA 0.217 61.940 62.100 -0.627 0.000 0.952 84 T CB 0.069 68.647 68.868 -0.483 0.000 0.938 84 T HN 0.359 nan 8.240 nan 0.000 0.444 85 Y N 2.176 122.386 120.300 -0.150 0.000 2.327 85 Y HA 0.359 4.909 4.550 -0.000 0.000 0.336 85 Y C 0.082 176.149 175.900 0.278 0.000 1.035 85 Y CA -0.913 57.207 58.100 0.033 0.000 1.165 85 Y CB 0.727 39.271 38.460 0.141 0.000 1.181 85 Y HN 0.613 nan 8.280 nan 0.000 0.494 86 Y N 3.307 123.929 120.300 0.536 0.000 2.402 86 Y HA 0.328 4.878 4.550 0.000 0.000 0.332 86 Y C 0.244 176.462 175.900 0.530 0.000 0.960 86 Y CA -1.389 56.974 58.100 0.439 0.000 1.228 86 Y CB 0.890 39.498 38.460 0.246 0.000 1.120 86 Y HN 0.698 nan 8.280 nan 0.000 0.491 87 c N 3.539 122.376 118.600 0.396 0.000 2.527 87 c HA 0.545 5.116 4.570 0.000 0.000 0.396 87 c C -0.243 173.838 174.090 -0.014 0.000 1.289 87 c CA -0.327 55.825 56.329 -0.295 0.000 2.047 87 c CB 0.789 42.673 42.510 -1.044 0.000 2.568 87 c HN 0.835 nan 8.230 nan 0.000 0.573 88 Q N 2.522 122.301 119.800 -0.036 0.000 2.379 88 Q HA 0.587 4.927 4.340 0.000 0.000 0.278 88 Q C -1.486 174.362 176.000 -0.253 0.000 1.068 88 Q CA -0.088 55.654 55.803 -0.101 0.000 0.816 88 Q CB 2.458 31.186 28.738 -0.018 0.000 1.387 88 Q HN 1.013 nan 8.270 nan 0.000 0.413 89 Q N 1.423 121.028 119.800 -0.325 0.000 2.433 89 Q HA 0.587 4.927 4.340 0.000 0.000 0.279 89 Q C -1.241 174.658 176.000 -0.167 0.000 1.105 89 Q CA -0.560 55.068 55.803 -0.293 0.000 0.815 89 Q CB 1.592 30.162 28.738 -0.281 0.000 1.403 89 Q HN 0.704 nan 8.270 nan 0.000 0.435 90 W N 1.965 123.108 121.300 -0.261 0.000 0.964 90 W HA 0.270 4.931 4.660 0.000 0.000 0.236 90 W C -0.126 176.338 176.519 -0.092 0.000 0.808 90 W CA -0.038 57.207 57.345 -0.167 0.000 1.603 90 W CB 0.577 29.966 29.460 -0.118 0.000 0.931 90 W HN 0.899 nan 8.180 nan 0.000 0.416 91 S N -0.079 115.708 115.700 0.144 0.000 2.593 91 S HA 0.285 4.756 4.470 0.000 0.000 0.217 91 S C 0.334 175.007 174.600 0.122 0.000 0.966 91 S CA 0.350 58.613 58.200 0.105 0.000 0.914 91 S CB 0.176 63.411 63.200 0.058 0.000 0.776 91 S HN -0.041 nan 8.310 nan 0.000 0.523 92 S N 0.452 116.246 115.700 0.156 0.000 2.603 92 S HA 0.331 4.801 4.470 0.000 0.000 0.274 92 S C -1.202 173.502 174.600 0.174 0.000 1.168 92 S CA -0.814 57.468 58.200 0.135 0.000 0.963 92 S CB 1.082 64.314 63.200 0.054 0.000 1.078 92 S HN 0.595 nan 8.310 nan 0.000 0.477 93 H N 3.905 123.048 119.070 0.121 0.000 2.582 93 H HA 0.514 5.070 4.556 0.000 0.000 0.345 93 H C -2.090 173.223 175.328 -0.025 0.000 1.104 93 H CA -0.773 55.325 56.048 0.083 0.000 1.390 93 H CB 0.717 30.579 29.762 0.167 0.000 1.461 93 H HN 0.325 nan 8.280 nan 0.000 0.551 94 P HA 0.092 nan 4.420 nan 0.000 0.284 94 P C -0.959 175.930 177.300 -0.685 0.000 1.258 94 P CA -0.910 61.732 63.100 -0.762 0.000 0.824 94 P CB 1.339 32.718 31.700 -0.535 0.000 1.038 95 Q N 1.250 120.349 119.800 -1.167 0.000 2.539 95 Q HA 0.201 4.541 4.340 0.000 0.000 0.268 95 Q C -0.351 175.217 176.000 -0.720 0.000 1.109 95 Q CA 0.468 55.634 55.803 -1.062 0.000 0.968 95 Q CB -0.818 26.953 28.738 -1.612 0.000 1.309 95 Q HN 0.621 nan 8.270 nan 0.000 0.497 96 T N -1.739 112.435 114.554 -0.633 0.000 2.932 96 T HA 0.677 5.027 4.350 0.000 0.000 0.318 96 T C -0.874 173.518 174.700 -0.512 0.000 1.265 96 T CA -0.795 61.021 62.100 -0.473 0.000 1.036 96 T CB 0.613 69.314 68.868 -0.278 0.000 1.209 96 T HN 0.380 nan 8.240 nan 0.000 0.484 97 F N 0.593 120.414 119.950 -0.215 0.000 2.497 97 F HA 0.770 5.297 4.527 0.000 0.000 0.331 97 F C 1.320 177.010 175.800 -0.184 0.000 1.060 97 F CA -0.350 57.524 58.000 -0.208 0.000 0.989 97 F CB 1.412 40.232 39.000 -0.299 0.000 1.245 97 F HN 1.023 nan 8.300 nan 0.000 0.486 98 G N -0.321 108.526 108.800 0.078 0.000 2.557 98 G HA2 0.404 4.364 3.960 0.000 0.000 0.292 98 G HA3 0.404 4.364 3.960 0.000 0.000 0.292 98 G C 0.903 175.796 174.900 -0.011 0.000 1.237 98 G CA -0.333 44.789 45.100 0.037 0.000 0.978 98 G HN 0.902 nan 8.290 nan 0.000 0.498 99 G N -1.486 107.337 108.800 0.039 0.000 2.598 99 G HA2 0.452 4.413 3.960 0.000 0.000 0.215 99 G HA3 0.452 4.413 3.960 0.000 0.000 0.215 99 G C 1.018 176.003 174.900 0.142 0.000 1.131 99 G CA 1.004 46.123 45.100 0.032 0.000 0.785 99 G HN 1.976 nan 8.290 nan 0.000 0.539 100 G N -1.782 107.203 108.800 0.309 0.000 2.705 100 G HA2 0.121 4.082 3.960 0.000 0.000 0.686 100 G HA3 0.121 4.082 3.960 0.000 0.000 0.686 100 G C -0.544 174.558 174.900 0.338 0.000 1.285 100 G CA -0.329 45.118 45.100 0.578 0.000 0.800 100 G HN 0.638 nan 8.290 nan 0.000 0.611 101 T N 1.962 116.694 114.554 0.297 0.000 2.848 101 T HA 0.573 4.923 4.350 0.000 0.000 0.285 101 T C 0.013 174.784 174.700 0.118 0.000 0.995 101 T CA -0.628 61.601 62.100 0.216 0.000 0.970 101 T CB 1.776 70.808 68.868 0.273 0.000 0.976 101 T HN 0.636 nan 8.240 nan 0.000 0.441 102 K N 2.714 123.158 120.400 0.073 0.000 2.240 102 K HA 0.520 4.840 4.320 0.000 0.000 0.271 102 K C -1.048 175.574 176.600 0.037 0.000 1.018 102 K CA -0.818 55.472 56.287 0.004 0.000 0.874 102 K CB 0.883 33.385 32.500 0.004 0.000 1.098 102 K HN 0.287 nan 8.250 nan 0.000 0.458 103 L N 3.864 125.098 121.223 0.018 0.000 2.289 103 L HA 0.315 4.655 4.340 0.000 0.000 0.285 103 L C -0.844 176.048 176.870 0.037 0.000 1.049 103 L CA 0.290 55.171 54.840 0.069 0.000 0.804 103 L CB 1.132 43.284 42.059 0.156 0.000 1.195 103 L HN 0.612 nan 8.230 nan 0.000 0.428 104 E N 5.145 125.380 120.200 0.059 0.000 2.266 104 E HA 0.482 4.832 4.350 0.000 0.000 0.268 104 E C -1.160 175.485 176.600 0.076 0.000 0.879 104 E CA -0.682 55.763 56.400 0.074 0.000 0.762 104 E CB 2.293 32.058 29.700 0.107 0.000 1.199 104 E HN 0.496 nan 8.360 nan 0.000 0.422 105 I N 2.613 123.223 120.570 0.067 0.000 2.385 105 I HA 0.260 4.431 4.170 0.000 0.000 0.294 105 I C -0.235 175.924 176.117 0.070 0.000 0.988 105 I CA -0.710 60.611 61.300 0.035 0.000 1.265 105 I CB 0.626 38.610 38.000 -0.027 0.000 1.388 105 I HN 0.272 nan 8.210 nan 0.000 0.480 106 L N 6.956 128.207 121.223 0.046 0.000 2.257 106 L HA 0.528 4.868 4.340 0.000 0.000 0.290 106 L C 0.152 176.960 176.870 -0.103 0.000 1.044 106 L CA -0.461 54.422 54.840 0.071 0.000 0.810 106 L CB 0.610 42.722 42.059 0.087 0.000 1.193 106 L HN 0.764 nan 8.230 nan 0.000 0.425 107 R N 2.853 123.126 120.500 -0.377 0.000 2.950 107 R HA 0.904 5.244 4.340 0.000 0.000 0.253 107 R C -0.623 175.465 176.300 -0.353 0.000 1.168 107 R CA -0.863 54.974 56.100 -0.438 0.000 1.014 107 R CB 1.066 31.028 30.300 -0.563 0.000 1.228 107 R HN 0.423 nan 8.270 nan 0.000 0.487 108 A N 0.502 123.205 122.820 -0.195 0.000 2.327 108 A HA 0.209 4.529 4.320 0.000 0.000 0.255 108 A C -0.469 177.148 177.584 0.055 0.000 1.099 108 A CA -0.472 51.548 52.037 -0.029 0.000 0.801 108 A CB -0.077 18.914 19.000 -0.015 0.000 1.062 108 A HN 0.746 nan 8.150 nan 0.000 0.496 109 D N -0.075 120.431 120.400 0.178 0.000 2.478 109 D HA 0.330 4.970 4.640 0.000 0.000 0.234 109 D C 0.110 176.523 176.300 0.189 0.000 1.154 109 D CA 1.706 55.865 54.000 0.266 0.000 0.874 109 D CB 0.646 41.558 40.800 0.187 0.000 1.198 109 D HN 0.706 nan 8.370 nan 0.000 0.455 110 A N 1.314 124.270 122.820 0.227 0.000 3.307 110 A HA 0.523 4.843 4.320 0.000 0.000 0.289 110 A C 0.150 177.769 177.584 0.058 0.000 1.138 110 A CA -0.404 51.710 52.037 0.129 0.000 0.860 110 A CB 0.211 19.292 19.000 0.135 0.000 1.318 110 A HN 0.594 nan 8.150 nan 0.000 0.551 111 A N 3.298 126.073 122.820 -0.074 0.000 2.615 111 A HA 0.388 4.708 4.320 0.000 0.000 0.240 111 A C -0.934 176.628 177.584 -0.037 0.000 1.003 111 A CA 0.369 52.293 52.037 -0.189 0.000 0.778 111 A CB -0.503 18.431 19.000 -0.110 0.000 0.907 111 A HN 0.607 nan 8.150 nan 0.000 0.507 112 P HA 0.012 nan 4.420 nan 0.000 0.279 112 P C 0.106 177.468 177.300 0.102 0.000 1.343 112 P CA 0.445 63.621 63.100 0.126 0.000 0.940 112 P CB 0.197 31.876 31.700 -0.035 0.000 1.231 113 T N -1.341 113.283 114.554 0.117 0.000 3.865 113 T HA 0.189 4.539 4.350 0.000 0.000 0.234 113 T C -0.444 174.330 174.700 0.124 0.000 0.584 113 T CA -0.498 61.662 62.100 0.099 0.000 1.058 113 T CB -0.394 68.536 68.868 0.104 0.000 1.174 113 T HN 0.098 nan 8.240 nan 0.000 0.514 114 V N 1.898 121.860 119.914 0.081 0.000 3.051 114 V HA 0.664 4.784 4.120 0.000 0.000 0.306 114 V C 0.575 176.738 176.094 0.116 0.000 1.083 114 V CA -0.186 62.166 62.300 0.087 0.000 1.104 114 V CB 1.508 33.334 31.823 0.005 0.000 1.027 114 V HN 0.817 nan 8.190 nan 0.000 0.483 115 S N 2.746 118.548 115.700 0.171 0.000 2.652 115 S HA 0.468 4.938 4.470 0.000 0.000 0.273 115 S C -0.828 173.854 174.600 0.136 0.000 1.172 115 S CA -0.354 57.948 58.200 0.170 0.000 1.009 115 S CB 1.382 64.892 63.200 0.516 0.000 1.094 115 S HN 0.585 nan 8.310 nan 0.000 0.471 116 I N 3.232 123.718 120.570 -0.140 0.000 2.428 116 I HA 0.661 4.831 4.170 0.000 0.000 0.296 116 I C -1.625 174.227 176.117 -0.441 0.000 0.985 116 I CA -0.464 60.786 61.300 -0.084 0.000 1.260 116 I CB 0.380 38.383 38.000 0.004 0.000 1.389 116 I HN 0.491 nan 8.210 nan 0.000 0.484 117 F N 7.354 127.151 119.950 -0.254 0.000 2.539 117 F HA 0.496 5.023 4.527 0.000 0.000 0.328 117 F C -2.295 173.199 175.800 -0.511 0.000 1.148 117 F CA -2.416 55.361 58.000 -0.372 0.000 0.940 117 F CB 1.226 40.024 39.000 -0.337 0.000 1.194 117 F HN 0.301 nan 8.300 nan 0.000 0.438 118 P HA 0.174 nan 4.420 nan 0.000 0.271 118 P C -2.465 174.656 177.300 -0.300 0.000 1.226 118 P CA -1.009 61.631 63.100 -0.766 0.000 0.765 118 P CB 0.149 31.367 31.700 -0.803 0.000 0.835 119 P HA -0.117 nan 4.420 nan 0.000 0.257 119 P C 0.133 177.349 177.300 -0.140 0.000 1.144 119 P CA 0.707 63.642 63.100 -0.276 0.000 0.761 119 P CB -0.108 31.273 31.700 -0.532 0.000 0.734 120 S N 2.005 117.643 115.700 -0.102 0.000 2.554 120 S HA -0.059 4.411 4.470 0.000 0.000 0.290 120 S C 1.575 176.159 174.600 -0.027 0.000 1.309 120 S CA 0.242 58.412 58.200 -0.051 0.000 1.047 120 S CB 0.219 63.392 63.200 -0.044 0.000 0.828 120 S HN 0.546 nan 8.310 nan 0.000 0.509 121 S N 1.530 117.229 115.700 -0.002 0.000 2.382 121 S HA -0.172 4.299 4.470 0.000 0.000 0.228 121 S C 1.342 175.948 174.600 0.011 0.000 1.027 121 S CA 1.094 59.305 58.200 0.019 0.000 0.991 121 S CB -0.692 62.522 63.200 0.024 0.000 0.823 121 S HN 0.822 nan 8.310 nan 0.000 0.469 122 E N 1.362 121.561 120.200 -0.001 0.000 2.106 122 E HA -0.103 4.247 4.350 0.000 0.000 0.192 122 E C 2.252 178.846 176.600 -0.010 0.000 0.984 122 E CA 1.111 57.509 56.400 -0.003 0.000 0.806 122 E CB -0.266 29.430 29.700 -0.007 0.000 0.750 122 E HN 0.747 nan 8.360 nan 0.000 0.458 123 Q N 0.548 120.333 119.800 -0.025 0.000 2.079 123 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 123 Q C 2.100 178.085 176.000 -0.025 0.000 0.974 123 Q CA 0.921 56.702 55.803 -0.037 0.000 0.840 123 Q CB -0.033 28.664 28.738 -0.068 0.000 0.898 123 Q HN 0.314 nan 8.270 nan 0.000 0.430 124 L N 0.445 121.660 121.223 -0.013 0.000 2.127 124 L HA -0.140 4.201 4.340 0.000 0.000 0.211 124 L C 1.246 178.133 176.870 0.029 0.000 1.089 124 L CA 1.048 55.903 54.840 0.024 0.000 0.757 124 L CB -0.276 41.826 42.059 0.072 0.000 0.899 124 L HN 0.160 nan 8.230 nan 0.000 0.434 125 T N 0.031 114.597 114.554 0.019 0.000 4.029 125 T HA 0.102 4.452 4.350 0.000 0.000 0.226 125 T C 0.606 175.311 174.700 0.009 0.000 0.838 125 T CA 0.714 62.824 62.100 0.017 0.000 0.907 125 T CB -0.497 68.379 68.868 0.014 0.000 1.296 125 T HN 0.509 nan 8.240 nan 0.000 0.711 126 S N -1.506 114.200 115.700 0.010 0.000 4.264 126 S HA 0.312 4.782 4.470 0.000 0.000 0.079 126 S C 1.284 175.886 174.600 0.004 0.000 0.855 126 S CA -0.116 58.087 58.200 0.004 0.000 0.881 126 S CB -0.937 62.261 63.200 -0.004 0.000 0.809 126 S HN 0.759 nan 8.310 nan 0.000 0.753 127 G N 0.601 109.411 108.800 0.015 0.000 2.322 127 G HA2 -0.152 3.808 3.960 0.000 0.000 0.264 127 G HA3 -0.152 3.808 3.960 0.000 0.000 0.264 127 G C 0.807 175.713 174.900 0.010 0.000 0.992 127 G CA 0.366 45.478 45.100 0.020 0.000 0.624 127 G HN 1.739 nan 8.290 nan 0.000 0.543 128 G N -0.568 108.225 108.800 -0.011 0.000 2.507 128 G HA2 0.720 4.680 3.960 0.000 0.000 0.271 128 G HA3 0.720 4.680 3.960 0.000 0.000 0.271 128 G C -0.071 174.786 174.900 -0.073 0.000 1.189 128 G CA 0.304 45.380 45.100 -0.040 0.000 0.859 128 G HN 1.712 nan 8.290 nan 0.000 0.542 129 A N 0.886 123.626 122.820 -0.132 0.000 2.741 129 A HA 0.605 4.926 4.320 0.000 0.000 0.298 129 A C -0.261 177.124 177.584 -0.332 0.000 1.153 129 A CA -0.464 51.404 52.037 -0.281 0.000 0.816 129 A CB 0.751 19.566 19.000 -0.309 0.000 1.396 129 A HN 0.675 nan 8.150 nan 0.000 0.407 130 S N 0.980 116.500 115.700 -0.300 0.000 2.429 130 S HA 0.486 4.956 4.470 0.000 0.000 0.302 130 S C -0.043 174.377 174.600 -0.299 0.000 1.115 130 S CA -0.443 57.591 58.200 -0.276 0.000 1.095 130 S CB 1.366 64.451 63.200 -0.192 0.000 0.987 130 S HN 0.624 nan 8.310 nan 0.000 0.474 131 V N 4.947 124.667 119.914 -0.322 0.000 2.304 131 V HA 0.241 4.361 4.120 0.000 0.000 0.269 131 V C 0.128 176.214 176.094 -0.014 0.000 1.036 131 V CA -0.594 61.599 62.300 -0.180 0.000 0.840 131 V CB 0.622 32.356 31.823 -0.147 0.000 1.036 131 V HN 0.672 nan 8.190 nan 0.000 0.466 132 V N 3.645 123.556 119.914 -0.004 0.000 2.732 132 V HA 0.348 4.468 4.120 0.000 0.000 0.297 132 V C 0.252 176.424 176.094 0.131 0.000 1.060 132 V CA -0.301 61.974 62.300 -0.043 0.000 1.038 132 V CB 1.522 33.113 31.823 -0.387 0.000 1.003 132 V HN 0.960 nan 8.190 nan 0.000 0.481 133 c N 6.207 124.866 118.600 0.098 0.000 2.789 133 c HA 0.595 5.165 4.570 0.000 0.000 0.367 133 c C -0.521 173.604 174.090 0.059 0.000 1.062 133 c CA -0.840 55.538 56.329 0.083 0.000 1.297 133 c CB -0.655 41.840 42.510 -0.023 0.000 1.794 133 c HN 0.637 nan 8.230 nan 0.000 0.474 134 F N 4.385 124.426 119.950 0.152 0.000 2.375 134 F HA 0.681 5.208 4.527 0.000 0.000 0.313 134 F C 0.653 176.495 175.800 0.070 0.000 1.176 134 F CA -1.033 57.014 58.000 0.080 0.000 1.142 134 F CB 0.564 39.613 39.000 0.082 0.000 1.275 134 F HN 0.369 nan 8.300 nan 0.000 0.544 135 L N 2.093 123.512 121.223 0.327 0.000 2.487 135 L HA 0.253 4.593 4.340 0.000 0.000 0.261 135 L C -1.077 176.018 176.870 0.375 0.000 1.223 135 L CA -0.259 54.726 54.840 0.242 0.000 0.883 135 L CB 0.753 42.866 42.059 0.089 0.000 1.065 135 L HN 0.586 nan 8.230 nan 0.000 0.488 136 N N 2.951 121.816 118.700 0.275 0.000 2.479 136 N HA 0.305 5.045 4.740 0.000 0.000 0.285 136 N C -0.459 175.178 175.510 0.211 0.000 1.075 136 N CA -0.724 52.439 53.050 0.188 0.000 0.967 136 N CB 0.672 39.205 38.487 0.076 0.000 1.137 136 N HN 0.439 nan 8.380 nan 0.000 0.472 137 N N 1.775 120.523 118.700 0.080 0.000 2.573 137 N HA -0.195 4.546 4.740 0.000 0.000 0.280 137 N C -1.414 174.185 175.510 0.148 0.000 1.187 137 N CA 0.980 54.042 53.050 0.020 0.000 0.717 137 N CB -1.115 37.385 38.487 0.022 0.000 0.899 137 N HN 0.425 nan 8.380 nan 0.000 0.546 138 F N -0.610 119.444 119.950 0.173 0.000 2.640 138 F HA 0.858 5.385 4.527 0.000 0.000 0.324 138 F C -0.712 175.337 175.800 0.414 0.000 1.077 138 F CA -1.339 56.777 58.000 0.193 0.000 0.965 138 F CB 1.402 40.508 39.000 0.177 0.000 1.351 138 F HN 0.099 nan 8.300 nan 0.000 0.487 139 Y N 1.724 122.361 120.300 0.562 0.000 2.409 139 Y HA 0.433 4.983 4.550 0.000 0.000 0.321 139 Y C -2.968 173.272 175.900 0.567 0.000 1.209 139 Y CA -2.126 56.294 58.100 0.533 0.000 1.086 139 Y CB 2.036 40.648 38.460 0.252 0.000 1.320 139 Y HN 0.539 nan 8.280 nan 0.000 0.440 140 P HA 0.059 nan 4.420 nan 0.000 0.280 140 P C -0.366 176.896 177.300 -0.063 0.000 1.278 140 P CA 0.168 62.922 63.100 -0.577 0.000 0.787 140 P CB 0.939 32.383 31.700 -0.427 0.000 1.163 141 K N -1.126 119.079 120.400 -0.325 0.000 2.365 141 K HA 0.057 4.377 4.320 0.000 0.000 0.197 141 K C 0.034 176.654 176.600 0.034 0.000 1.042 141 K CA 0.468 56.592 56.287 -0.271 0.000 0.987 141 K CB -0.420 31.428 32.500 -1.087 0.000 0.779 141 K HN 0.261 nan 8.250 nan 0.000 0.484 142 D N 2.149 122.454 120.400 -0.158 0.000 2.363 142 D HA 0.134 4.775 4.640 0.000 0.000 0.263 142 D C -0.439 175.731 176.300 -0.216 0.000 1.258 142 D CA 0.649 54.555 54.000 -0.158 0.000 0.907 142 D CB 0.786 41.465 40.800 -0.202 0.000 1.107 142 D HN 0.220 nan 8.370 nan 0.000 0.495 143 I N 2.137 122.678 120.570 -0.048 0.000 2.775 143 I HA 0.171 4.341 4.170 0.000 0.000 0.295 143 I C -1.484 174.638 176.117 0.008 0.000 1.287 143 I CA -0.738 60.480 61.300 -0.137 0.000 1.029 143 I CB 2.136 39.894 38.000 -0.403 0.000 1.282 143 I HN 0.046 nan 8.210 nan 0.000 0.426 144 N N 5.656 124.331 118.700 -0.042 0.000 2.442 144 N HA 0.381 5.121 4.740 0.000 0.000 0.274 144 N C -1.230 174.255 175.510 -0.042 0.000 1.002 144 N CA -0.188 52.862 53.050 -0.000 0.000 0.910 144 N CB 2.733 41.221 38.487 0.003 0.000 1.244 144 N HN 0.311 nan 8.380 nan 0.000 0.492 145 V N 2.457 122.352 119.914 -0.032 0.000 2.713 145 V HA 0.595 4.715 4.120 0.000 0.000 0.307 145 V C -0.487 175.594 176.094 -0.023 0.000 1.052 145 V CA -0.374 61.876 62.300 -0.084 0.000 0.967 145 V CB 1.554 33.318 31.823 -0.097 0.000 1.019 145 V HN 0.675 nan 8.190 nan 0.000 0.459 146 K N 5.175 125.518 120.400 -0.094 0.000 2.565 146 K HA 0.295 4.616 4.320 0.000 0.000 0.251 146 K C -2.213 174.344 176.600 -0.073 0.000 0.956 146 K CA -0.613 55.679 56.287 0.008 0.000 0.809 146 K CB 1.324 33.827 32.500 0.004 0.000 1.267 146 K HN 0.634 nan 8.250 nan 0.000 0.438 147 W N 2.781 124.089 121.300 0.013 0.000 2.449 147 W HA 0.468 5.128 4.660 0.000 0.000 0.331 147 W C -0.187 176.339 176.519 0.012 0.000 1.119 147 W CA -0.504 56.857 57.345 0.027 0.000 1.240 147 W CB 1.426 30.912 29.460 0.043 0.000 1.251 147 W HN 0.334 nan 8.180 nan 0.000 0.576 148 K N 3.435 123.977 120.400 0.238 0.000 2.656 148 K HA 0.376 4.696 4.320 0.000 0.000 0.241 148 K C -0.887 175.747 176.600 0.057 0.000 0.967 148 K CA -0.539 55.810 56.287 0.103 0.000 0.946 148 K CB 1.162 33.676 32.500 0.024 0.000 1.164 148 K HN 0.349 nan 8.250 nan 0.000 0.459 149 I N 3.040 123.604 120.570 -0.010 0.000 2.416 149 I HA -0.026 4.144 4.170 0.000 0.000 0.288 149 I C 0.198 176.151 176.117 -0.274 0.000 1.051 149 I CA 0.094 61.253 61.300 -0.236 0.000 1.375 149 I CB 0.679 38.484 38.000 -0.325 0.000 1.407 149 I HN 0.660 nan 8.210 nan 0.000 0.516 150 D N 5.923 126.116 120.400 -0.346 0.000 2.706 150 D HA -0.199 4.441 4.640 0.000 0.000 0.230 150 D C 0.948 177.177 176.300 -0.118 0.000 1.184 150 D CA 1.375 55.252 54.000 -0.204 0.000 0.628 150 D CB -0.860 39.875 40.800 -0.109 0.000 1.019 150 D HN 1.122 nan 8.370 nan 0.000 0.415 151 G N -0.472 108.266 108.800 -0.104 0.000 2.272 151 G HA2 -0.201 3.759 3.960 0.000 0.000 0.280 151 G HA3 -0.201 3.759 3.960 0.000 0.000 0.280 151 G C 0.074 174.948 174.900 -0.044 0.000 1.067 151 G CA 0.761 45.824 45.100 -0.061 0.000 0.902 151 G HN 0.797 nan 8.290 nan 0.000 0.500 152 S N -1.401 114.273 115.700 -0.043 0.000 2.541 152 S HA 0.577 5.047 4.470 0.000 0.000 0.271 152 S C 0.089 174.689 174.600 -0.000 0.000 1.133 152 S CA -0.002 58.183 58.200 -0.025 0.000 0.876 152 S CB 1.650 64.828 63.200 -0.036 0.000 1.105 152 S HN 0.728 nan 8.310 nan 0.000 0.470 153 E N 1.474 121.682 120.200 0.013 0.000 2.504 153 E HA 0.368 4.718 4.350 0.000 0.000 0.266 153 E C -0.317 176.311 176.600 0.047 0.000 1.239 153 E CA 0.782 57.204 56.400 0.037 0.000 1.064 153 E CB 0.346 30.064 29.700 0.029 0.000 0.996 153 E HN 0.504 nan 8.360 nan 0.000 0.479 154 R N 0.054 120.599 120.500 0.074 0.000 4.599 154 R HA 0.105 4.445 4.340 0.000 0.000 0.243 154 R C -1.388 174.962 176.300 0.083 0.000 1.010 154 R CA 0.104 56.243 56.100 0.065 0.000 1.340 154 R CB -0.347 29.997 30.300 0.074 0.000 1.223 154 R HN 0.650 nan 8.270 nan 0.000 0.609 155 Q N 1.221 121.046 119.800 0.041 0.000 2.101 155 Q HA 0.337 4.677 4.340 0.000 0.000 0.236 155 Q C -0.662 175.338 176.000 -0.000 0.000 0.772 155 Q CA -0.276 55.550 55.803 0.039 0.000 0.944 155 Q CB 0.884 29.651 28.738 0.048 0.000 1.171 155 Q HN 0.526 nan 8.270 nan 0.000 0.463 156 N N 0.476 119.166 118.700 -0.016 0.000 2.430 156 N HA 0.402 5.142 4.740 0.000 0.000 0.265 156 N C 0.598 176.069 175.510 -0.065 0.000 1.100 156 N CA 0.870 53.904 53.050 -0.027 0.000 0.961 156 N CB 1.265 39.744 38.487 -0.014 0.000 1.075 156 N HN 0.275 nan 8.380 nan 0.000 0.478 157 G N 0.214 108.973 108.800 -0.067 0.000 2.217 157 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 157 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 157 G C -0.001 174.807 174.900 -0.152 0.000 0.990 157 G CA -0.140 44.900 45.100 -0.100 0.000 0.627 157 G HN 0.496 nan 8.290 nan 0.000 0.522 158 V N 2.016 121.835 119.914 -0.159 0.000 2.572 158 V HA 0.536 4.656 4.120 0.000 0.000 0.291 158 V C 0.662 176.716 176.094 -0.068 0.000 1.039 158 V CA 0.320 62.508 62.300 -0.187 0.000 1.055 158 V CB 1.337 33.082 31.823 -0.130 0.000 0.969 158 V HN 0.337 nan 8.190 nan 0.000 0.482 159 L N 5.871 127.059 121.223 -0.059 0.000 2.409 159 L HA 0.584 4.924 4.340 0.000 0.000 0.272 159 L C -0.638 176.241 176.870 0.015 0.000 0.980 159 L CA -0.620 54.218 54.840 -0.002 0.000 0.826 159 L CB 2.096 44.146 42.059 -0.015 0.000 1.268 159 L HN 0.572 nan 8.230 nan 0.000 0.407 160 N N 1.440 120.158 118.700 0.030 0.000 2.384 160 N HA 0.556 5.296 4.740 0.000 0.000 0.301 160 N C -0.966 174.535 175.510 -0.015 0.000 1.133 160 N CA -0.515 52.483 53.050 -0.087 0.000 0.853 160 N CB 2.352 40.681 38.487 -0.264 0.000 1.241 160 N HN 0.416 nan 8.380 nan 0.000 0.502 161 S N 0.659 116.282 115.700 -0.128 0.000 2.689 161 S HA 0.396 4.866 4.470 0.000 0.000 0.274 161 S C -1.517 173.140 174.600 0.096 0.000 1.176 161 S CA -0.785 57.488 58.200 0.121 0.000 1.014 161 S CB 0.380 63.641 63.200 0.102 0.000 1.071 161 S HN 0.426 nan 8.310 nan 0.000 0.478 162 W N 3.190 124.543 121.300 0.088 0.000 2.375 162 W HA 0.388 5.048 4.660 0.000 0.000 0.336 162 W C 0.914 177.477 176.519 0.073 0.000 1.160 162 W CA -0.804 56.603 57.345 0.104 0.000 1.266 162 W CB 1.545 31.056 29.460 0.086 0.000 1.195 162 W HN 0.718 nan 8.180 nan 0.000 0.599 163 T N -1.552 113.186 114.554 0.307 0.000 2.897 163 T HA 0.182 4.532 4.350 0.000 0.000 0.278 163 T C -0.552 174.280 174.700 0.221 0.000 0.981 163 T CA -0.681 61.527 62.100 0.179 0.000 0.973 163 T CB 1.933 70.847 68.868 0.077 0.000 1.092 163 T HN 0.169 nan 8.240 nan 0.000 0.543 164 D N 0.047 120.528 120.400 0.134 0.000 2.225 164 D HA 0.144 4.784 4.640 0.000 0.000 0.249 164 D C 0.012 176.356 176.300 0.073 0.000 1.052 164 D CA -0.411 53.677 54.000 0.146 0.000 0.909 164 D CB 1.183 42.022 40.800 0.065 0.000 1.186 164 D HN 0.660 nan 8.370 nan 0.000 0.431 165 Q N 1.952 121.792 119.800 0.067 0.000 2.658 165 Q HA -0.153 4.187 4.340 0.000 0.000 0.367 165 Q C -0.226 175.643 176.000 -0.220 0.000 1.107 165 Q CA 0.575 56.165 55.803 -0.354 0.000 1.128 165 Q CB 0.421 28.983 28.738 -0.294 0.000 1.099 165 Q HN 0.439 nan 8.270 nan 0.000 0.418 166 D N 1.803 122.042 120.400 -0.267 0.000 2.389 166 D HA -0.034 4.606 4.640 0.000 0.000 0.247 166 D C 0.770 176.985 176.300 -0.143 0.000 1.128 166 D CA 0.594 54.494 54.000 -0.167 0.000 0.884 166 D CB 1.058 41.762 40.800 -0.160 0.000 1.194 166 D HN 0.691 nan 8.370 nan 0.000 0.441 167 S N 3.652 119.290 115.700 -0.103 0.000 2.399 167 S HA -0.177 4.293 4.470 0.000 0.000 0.231 167 S C 1.400 175.959 174.600 -0.067 0.000 1.022 167 S CA 0.908 59.059 58.200 -0.082 0.000 0.983 167 S CB 0.096 63.255 63.200 -0.070 0.000 0.803 167 S HN 0.541 nan 8.310 nan 0.000 0.480 168 K N 1.545 121.903 120.400 -0.070 0.000 2.102 168 K HA 0.081 4.401 4.320 0.000 0.000 0.208 168 K C 1.730 178.286 176.600 -0.074 0.000 1.027 168 K CA 1.118 57.370 56.287 -0.058 0.000 0.958 168 K CB -0.353 32.119 32.500 -0.047 0.000 0.819 168 K HN 0.536 nan 8.250 nan 0.000 0.453 169 D N 0.004 120.351 120.400 -0.089 0.000 2.355 169 D HA 0.013 4.654 4.640 0.000 0.000 0.218 169 D C -0.158 176.055 176.300 -0.145 0.000 1.004 169 D CA 0.136 54.076 54.000 -0.100 0.000 0.880 169 D CB 0.273 41.023 40.800 -0.085 0.000 0.911 169 D HN -0.062 nan 8.370 nan 0.000 0.528 170 S N -0.831 114.764 115.700 -0.176 0.000 3.641 170 S HA -0.186 4.284 4.470 0.000 0.000 0.346 170 S C 0.361 174.780 174.600 -0.301 0.000 1.074 170 S CA 0.947 59.002 58.200 -0.241 0.000 1.026 170 S CB -2.540 60.527 63.200 -0.222 0.000 0.908 170 S HN 0.845 nan 8.310 nan 0.000 0.479 171 T N -1.609 112.765 114.554 -0.301 0.000 2.949 171 T HA 0.795 5.145 4.350 0.000 0.000 0.287 171 T C -0.344 174.040 174.700 -0.526 0.000 1.034 171 T CA -0.732 61.205 62.100 -0.273 0.000 1.018 171 T CB 1.305 70.095 68.868 -0.130 0.000 1.135 171 T HN 0.162 nan 8.240 nan 0.000 0.532 172 Y N -0.414 119.677 120.300 -0.347 0.000 2.602 172 Y HA 0.687 5.238 4.550 0.001 0.000 0.330 172 Y C 0.494 175.912 175.900 -0.803 0.000 1.114 172 Y CA -0.836 56.955 58.100 -0.515 0.000 1.182 172 Y CB 2.424 40.549 38.460 -0.557 0.000 1.305 172 Y HN 0.777 nan 8.280 nan 0.000 0.502 173 S N 2.601 118.158 115.700 -0.238 0.000 2.546 173 S HA 0.580 5.050 4.470 0.000 0.000 0.272 173 S C -1.471 173.224 174.600 0.158 0.000 1.140 173 S CA -0.837 57.341 58.200 -0.038 0.000 0.920 173 S CB 1.777 64.950 63.200 -0.045 0.000 1.083 173 S HN 0.583 nan 8.310 nan 0.000 0.476 174 M N 3.225 122.997 119.600 0.288 0.000 2.446 174 M HA 0.565 5.045 4.480 0.000 0.000 0.294 174 M C -1.265 175.028 176.300 -0.011 0.000 1.158 174 M CA -0.411 54.873 55.300 -0.027 0.000 0.899 174 M CB 2.074 34.358 32.600 -0.527 0.000 1.687 174 M HN 0.753 nan 8.290 nan 0.000 0.455 175 S N 2.711 118.394 115.700 -0.027 0.000 2.509 175 S HA 0.711 5.181 4.470 0.000 0.000 0.297 175 S C -0.762 173.843 174.600 0.008 0.000 1.118 175 S CA -0.547 57.735 58.200 0.137 0.000 1.074 175 S CB 1.757 65.133 63.200 0.294 0.000 1.038 175 S HN 0.718 nan 8.310 nan 0.000 0.498 176 S N 1.742 117.506 115.700 0.107 0.000 2.519 176 S HA 0.695 5.165 4.470 0.000 0.000 0.309 176 S C -1.111 173.662 174.600 0.289 0.000 1.100 176 S CA -0.468 57.848 58.200 0.193 0.000 1.059 176 S CB 0.954 64.349 63.200 0.325 0.000 1.008 176 S HN 0.842 nan 8.310 nan 0.000 0.478 177 T N 5.355 119.968 114.554 0.099 0.000 2.906 177 T HA 0.351 4.701 4.350 0.000 0.000 0.302 177 T C -0.980 173.532 174.700 -0.313 0.000 1.002 177 T CA -0.467 61.592 62.100 -0.068 0.000 0.988 177 T CB 0.974 69.798 68.868 -0.073 0.000 0.972 177 T HN 0.527 nan 8.240 nan 0.000 0.447 178 L N 4.007 124.808 121.223 -0.704 0.000 2.290 178 L HA 0.616 4.956 4.340 0.000 0.000 0.284 178 L C -0.201 176.389 176.870 -0.468 0.000 1.078 178 L CA 0.431 54.796 54.840 -0.791 0.000 0.815 178 L CB 0.573 41.797 42.059 -1.393 0.000 1.162 178 L HN 0.585 nan 8.230 nan 0.000 0.435 179 T N 6.512 120.880 114.554 -0.309 0.000 2.823 179 T HA 0.761 5.111 4.350 0.000 0.000 0.279 179 T C -0.357 174.249 174.700 -0.155 0.000 0.998 179 T CA -0.415 61.556 62.100 -0.215 0.000 0.994 179 T CB 1.197 69.974 68.868 -0.151 0.000 0.960 179 T HN 0.530 nan 8.240 nan 0.000 0.448 180 L N 1.253 122.401 121.223 -0.126 0.000 2.502 180 L HA 0.597 4.937 4.340 0.000 0.000 0.253 180 L C 0.204 177.068 176.870 -0.011 0.000 1.070 180 L CA -1.436 53.380 54.840 -0.041 0.000 0.871 180 L CB 2.212 44.285 42.059 0.023 0.000 1.487 180 L HN 0.652 nan 8.230 nan 0.000 0.408 181 T N -2.872 111.706 114.554 0.040 0.000 2.869 181 T HA 0.136 4.486 4.350 0.000 0.000 0.295 181 T C 0.802 175.566 174.700 0.105 0.000 0.987 181 T CA -0.638 61.492 62.100 0.051 0.000 1.109 181 T CB 1.640 70.538 68.868 0.049 0.000 0.932 181 T HN 0.718 nan 8.240 nan 0.000 0.518 182 K N 1.516 121.972 120.400 0.095 0.000 2.144 182 K HA -0.272 4.048 4.320 0.000 0.000 0.209 182 K C 1.128 177.840 176.600 0.186 0.000 1.047 182 K CA 2.226 58.609 56.287 0.161 0.000 0.927 182 K CB -0.169 32.395 32.500 0.106 0.000 0.716 182 K HN 0.679 nan 8.250 nan 0.000 0.454 183 D N 0.117 120.586 120.400 0.115 0.000 2.091 183 D HA -0.162 4.478 4.640 0.000 0.000 0.199 183 D C 1.869 178.229 176.300 0.102 0.000 0.980 183 D CA 1.175 55.223 54.000 0.081 0.000 0.831 183 D CB -0.362 40.466 40.800 0.048 0.000 0.987 183 D HN 0.329 nan 8.370 nan 0.000 0.460 184 E N 0.460 120.738 120.200 0.130 0.000 2.114 184 E HA -0.261 4.090 4.350 0.000 0.000 0.199 184 E C 2.094 178.886 176.600 0.321 0.000 1.008 184 E CA 1.170 57.679 56.400 0.181 0.000 0.810 184 E CB -0.544 29.252 29.700 0.161 0.000 0.739 184 E HN 0.396 nan 8.360 nan 0.000 0.456 185 Y N 1.148 121.556 120.300 0.180 0.000 2.109 185 Y HA -0.038 4.512 4.550 0.000 0.000 0.285 185 Y C 1.957 178.022 175.900 0.275 0.000 1.131 185 Y CA 2.235 60.490 58.100 0.258 0.000 1.121 185 Y CB -0.670 37.848 38.460 0.096 0.000 0.987 185 Y HN 0.095 nan 8.280 nan 0.000 0.495 186 E N 0.321 120.459 120.200 -0.103 0.000 2.233 186 E HA -0.244 4.106 4.350 0.000 0.000 0.199 186 E C 1.336 177.834 176.600 -0.170 0.000 1.004 186 E CA 1.238 57.497 56.400 -0.235 0.000 0.819 186 E CB -0.268 29.387 29.700 -0.075 0.000 0.738 186 E HN 0.552 nan 8.360 nan 0.000 0.478 187 R N 0.483 120.902 120.500 -0.136 0.000 3.192 187 R HA 0.104 4.445 4.340 0.000 0.000 0.264 187 R C -0.270 175.673 176.300 -0.595 0.000 1.464 187 R CA 0.140 56.065 56.100 -0.292 0.000 1.309 187 R CB -0.027 30.101 30.300 -0.285 0.000 1.283 187 R HN 0.066 nan 8.270 nan 0.000 0.584 188 H N -0.973 118.026 119.070 -0.117 0.000 2.948 188 H HA 0.200 4.756 4.556 0.000 0.000 0.315 188 H C -0.733 174.443 175.328 -0.253 0.000 1.360 188 H CA -0.842 55.090 56.048 -0.194 0.000 1.125 188 H CB 1.727 31.342 29.762 -0.245 0.000 1.844 188 H HN 0.132 nan 8.280 nan 0.000 0.529 189 N N -0.701 117.877 118.700 -0.203 0.000 2.802 189 N HA -0.045 4.695 4.740 0.000 0.000 0.254 189 N C -0.069 175.224 175.510 -0.361 0.000 1.012 189 N CA 0.172 53.091 53.050 -0.217 0.000 0.986 189 N CB 0.813 39.216 38.487 -0.139 0.000 1.711 189 N HN 0.289 nan 8.380 nan 0.000 0.581 190 S N 0.102 115.568 115.700 -0.391 0.000 2.481 190 S HA 0.209 4.679 4.470 0.000 0.000 0.276 190 S C -1.377 172.888 174.600 -0.557 0.000 1.247 190 S CA -0.221 57.756 58.200 -0.372 0.000 1.053 190 S CB -0.118 62.948 63.200 -0.223 0.000 0.925 190 S HN 0.275 nan 8.310 nan 0.000 0.491 191 Y N 3.269 123.401 120.300 -0.281 0.000 2.488 191 Y HA 0.289 4.839 4.550 0.000 0.000 0.330 191 Y C 0.759 176.650 175.900 -0.014 0.000 1.013 191 Y CA -0.789 57.245 58.100 -0.109 0.000 1.304 191 Y CB 1.557 39.919 38.460 -0.164 0.000 1.098 191 Y HN 0.772 nan 8.280 nan 0.000 0.498 192 T N -0.778 113.853 114.554 0.130 0.000 2.943 192 T HA 0.536 4.886 4.350 0.000 0.000 0.284 192 T C -0.664 173.971 174.700 -0.108 0.000 1.015 192 T CA -0.709 61.406 62.100 0.025 0.000 1.042 192 T CB 1.692 70.544 68.868 -0.027 0.000 1.055 192 T HN 0.637 nan 8.240 nan 0.000 0.500 193 c N 3.014 121.452 118.600 -0.270 0.000 2.383 193 c HA 0.560 5.130 4.570 0.000 0.000 0.330 193 c C -0.451 173.421 174.090 -0.363 0.000 1.168 193 c CA -0.424 55.537 56.329 -0.613 0.000 1.374 193 c CB -0.383 41.687 42.510 -0.733 0.000 2.014 193 c HN 1.027 nan 8.230 nan 0.000 0.439 194 E N 3.493 123.496 120.200 -0.327 0.000 2.151 194 E HA 0.617 4.967 4.350 0.000 0.000 0.275 194 E C -0.494 175.998 176.600 -0.180 0.000 0.936 194 E CA -0.194 56.091 56.400 -0.192 0.000 0.777 194 E CB 1.873 31.500 29.700 -0.121 0.000 1.108 194 E HN 0.826 nan 8.360 nan 0.000 0.401 195 A N 2.849 125.586 122.820 -0.139 0.000 2.318 195 A HA 0.511 4.831 4.320 0.000 0.000 0.317 195 A C -0.474 177.064 177.584 -0.076 0.000 1.159 195 A CA -0.603 51.360 52.037 -0.124 0.000 0.799 195 A CB 1.252 20.168 19.000 -0.139 0.000 1.194 195 A HN 0.474 nan 8.150 nan 0.000 0.479 196 T N 3.349 117.866 114.554 -0.062 0.000 2.791 196 T HA 0.512 4.862 4.350 0.000 0.000 0.288 196 T C -0.714 173.985 174.700 -0.001 0.000 0.999 196 T CA -0.131 61.955 62.100 -0.023 0.000 0.952 196 T CB 0.244 69.097 68.868 -0.024 0.000 0.938 196 T HN 0.714 nan 8.240 nan 0.000 0.444 197 H N 2.047 121.071 119.070 -0.078 0.000 2.821 197 H HA 0.389 4.945 4.556 0.000 0.000 0.373 197 H C 0.876 176.194 175.328 -0.017 0.000 1.165 197 H CA -0.954 55.053 56.048 -0.068 0.000 1.154 197 H CB 2.004 31.701 29.762 -0.108 0.000 1.765 197 H HN 0.548 nan 8.280 nan 0.000 0.549 198 K N 1.093 121.639 120.400 0.244 0.000 2.127 198 K HA -0.170 4.150 4.320 0.000 0.000 0.208 198 K C 1.113 177.877 176.600 0.275 0.000 1.047 198 K CA 2.287 58.710 56.287 0.228 0.000 0.927 198 K CB -0.256 32.330 32.500 0.143 0.000 0.716 198 K HN 0.698 nan 8.250 nan 0.000 0.450 199 T N -1.776 113.005 114.554 0.378 0.000 3.052 199 T HA -0.050 4.300 4.350 0.000 0.000 0.270 199 T C 0.799 175.537 174.700 0.062 0.000 1.147 199 T CA 0.699 62.863 62.100 0.107 0.000 1.089 199 T CB -0.115 68.698 68.868 -0.091 0.000 0.875 199 T HN 0.156 nan 8.240 nan 0.000 0.541 200 S N -2.011 113.737 115.700 0.079 0.000 2.547 200 S HA 0.452 4.922 4.470 0.000 0.000 0.270 200 S C 0.597 175.221 174.600 0.041 0.000 1.150 200 S CA -0.454 57.772 58.200 0.044 0.000 0.850 200 S CB 1.552 64.766 63.200 0.022 0.000 1.118 200 S HN 0.088 nan 8.310 nan 0.000 0.461 201 T N 1.882 116.452 114.554 0.026 0.000 2.852 201 T HA 0.105 4.455 4.350 0.000 0.000 0.256 201 T C 0.771 175.477 174.700 0.010 0.000 1.038 201 T CA 1.286 63.397 62.100 0.019 0.000 1.141 201 T CB -0.287 68.590 68.868 0.015 0.000 0.869 201 T HN 0.832 nan 8.240 nan 0.000 0.439 202 S N 3.593 119.297 115.700 0.007 0.000 2.416 202 S HA 0.367 4.837 4.470 0.000 0.000 0.287 202 S C -2.498 172.099 174.600 -0.005 0.000 1.139 202 S CA -1.484 56.715 58.200 -0.001 0.000 1.058 202 S CB 0.519 63.717 63.200 -0.002 0.000 0.967 202 S HN 0.201 nan 8.310 nan 0.000 0.495 203 P HA 0.051 nan 4.420 nan 0.000 0.269 203 P C -0.514 176.769 177.300 -0.029 0.000 1.205 203 P CA -0.129 62.958 63.100 -0.022 0.000 0.780 203 P CB 0.452 32.133 31.700 -0.031 0.000 0.858 204 I N 1.396 121.941 120.570 -0.041 0.000 2.297 204 I HA 0.142 4.312 4.170 0.000 0.000 0.291 204 I C 0.715 176.793 176.117 -0.065 0.000 1.033 204 I CA -0.940 60.333 61.300 -0.044 0.000 1.253 204 I CB 1.261 39.236 38.000 -0.042 0.000 1.396 204 I HN 0.121 nan 8.210 nan 0.000 0.476 205 V N 4.095 123.976 119.914 -0.056 0.000 2.617 205 V HA 0.618 4.738 4.120 0.000 0.000 0.298 205 V C -0.227 175.831 176.094 -0.059 0.000 1.048 205 V CA -0.544 61.715 62.300 -0.070 0.000 0.964 205 V CB 1.653 33.444 31.823 -0.053 0.000 1.004 205 V HN 0.668 nan 8.190 nan 0.000 0.466 206 K N 3.265 123.622 120.400 -0.072 0.000 2.762 206 K HA 0.422 4.742 4.320 0.000 0.000 0.272 206 K C -0.888 175.708 176.600 -0.005 0.000 1.093 206 K CA -0.040 56.222 56.287 -0.041 0.000 1.048 206 K CB 1.961 34.430 32.500 -0.052 0.000 1.304 206 K HN 1.122 nan 8.250 nan 0.000 0.511 207 S N 1.508 117.234 115.700 0.044 0.000 2.709 207 S HA 0.874 5.344 4.470 0.000 0.000 0.302 207 S C -0.516 174.214 174.600 0.216 0.000 1.127 207 S CA -0.823 57.453 58.200 0.128 0.000 0.905 207 S CB 1.541 64.760 63.200 0.032 0.000 1.151 207 S HN 0.434 nan 8.310 nan 0.000 0.510 208 F N -1.162 118.832 119.950 0.074 0.000 2.631 208 F HA 0.721 5.248 4.527 0.001 0.000 0.308 208 F C -1.529 174.352 175.800 0.136 0.000 1.097 208 F CA -1.006 57.038 58.000 0.074 0.000 0.952 208 F CB 1.310 40.345 39.000 0.059 0.000 1.307 208 F HN 0.489 nan 8.300 nan 0.000 0.450 209 N N 2.328 120.989 118.700 -0.065 0.000 2.321 209 N HA 0.362 5.102 4.740 0.000 0.000 0.299 209 N C 0.259 175.799 175.510 0.050 0.000 1.048 209 N CA -0.752 52.212 53.050 -0.144 0.000 0.836 209 N CB 2.502 40.946 38.487 -0.073 0.000 1.269 209 N HN 0.743 nan 8.380 nan 0.000 0.486 210 R N 0.851 121.372 120.500 0.035 0.000 2.117 210 R HA -0.065 4.275 4.340 0.000 0.000 0.243 210 R C 1.113 177.461 176.300 0.081 0.000 1.143 210 R CA 1.356 57.538 56.100 0.137 0.000 0.968 210 R CB -0.131 30.192 30.300 0.038 0.000 0.863 210 R HN 0.638 nan 8.270 nan 0.000 0.444 211 A N 0.000 122.834 122.820 0.024 0.000 2.254 211 A HA 0.000 4.320 4.320 0.000 0.000 0.244 211 A CA 0.000 52.046 52.037 0.014 0.000 0.836 211 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486