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 3hfj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHKQGRNI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYES 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 R N 1.821 122.270 120.500 -0.085 0.000 2.522 2 R HA 0.175 4.515 4.340 -0.000 0.000 0.284 2 R C -0.478 175.733 176.300 -0.150 0.000 1.032 2 R CA 0.307 56.344 56.100 -0.104 0.000 1.049 2 R CB 0.388 30.623 30.300 -0.109 0.000 0.956 2 R HN 0.376 nan 8.270 nan 0.000 0.422 3 K N 3.760 124.091 120.400 -0.116 0.000 2.267 3 K HA 0.298 4.618 4.320 -0.000 0.000 0.282 3 K C -0.373 176.119 176.600 -0.181 0.000 1.078 3 K CA -0.143 56.082 56.287 -0.105 0.000 0.903 3 K CB 0.858 33.267 32.500 -0.153 0.000 1.111 3 K HN 0.291 nan 8.250 nan 0.000 0.475 4 I N 2.467 122.914 120.570 -0.204 0.000 2.436 4 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 4 I C 0.655 176.686 176.117 -0.143 0.000 1.010 4 I CA -0.596 60.498 61.300 -0.344 0.000 1.098 4 I CB 1.588 39.105 38.000 -0.804 0.000 1.266 4 I HN 0.651 nan 8.210 nan 0.000 0.434 5 G N 6.732 115.461 108.800 -0.119 0.000 2.444 5 G HA2 0.582 4.542 3.960 -0.000 0.000 0.268 5 G HA3 0.582 4.542 3.960 -0.000 0.000 0.268 5 G C -0.449 174.416 174.900 -0.059 0.000 1.203 5 G CA -0.312 44.774 45.100 -0.025 0.000 0.835 5 G HN 0.391 nan 8.290 nan 0.000 0.543 6 I N 1.929 122.476 120.570 -0.039 0.000 2.418 6 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 6 I C -0.552 175.370 176.117 -0.324 0.000 1.008 6 I CA -0.737 60.509 61.300 -0.090 0.000 1.104 6 I CB 1.589 39.611 38.000 0.037 0.000 1.264 6 I HN 0.368 nan 8.210 nan 0.000 0.438 7 I N 5.396 125.774 120.570 -0.319 0.000 2.382 7 I HA 0.631 4.801 4.170 -0.000 0.000 0.285 7 I C 0.165 176.236 176.117 -0.077 0.000 1.007 7 I CA -0.091 61.011 61.300 -0.330 0.000 1.142 7 I CB 1.331 39.053 38.000 -0.463 0.000 1.289 7 I HN 0.649 nan 8.210 nan 0.000 0.453 8 G N 4.022 112.734 108.800 -0.147 0.000 2.509 8 G HA2 0.849 4.809 3.960 -0.000 0.000 0.328 8 G HA3 0.849 4.809 3.960 -0.000 0.000 0.328 8 G C -0.488 174.281 174.900 -0.219 0.000 1.194 8 G CA -0.322 44.782 45.100 0.006 0.000 0.967 8 G HN 1.013 nan 8.290 nan 0.000 0.488 9 G N -1.667 106.944 108.800 -0.316 0.000 2.368 9 G HA2 0.445 4.405 3.960 -0.000 0.000 0.302 9 G HA3 0.445 4.405 3.960 -0.000 0.000 0.302 9 G C 0.550 175.111 174.900 -0.566 0.000 1.329 9 G CA 0.855 45.589 45.100 -0.610 0.000 0.935 9 G HN 1.341 nan 8.290 nan 0.000 0.590 10 T N -2.441 111.856 114.554 -0.428 0.000 3.054 10 T HA 0.281 4.631 4.350 -0.000 0.000 0.259 10 T C 1.146 175.808 174.700 -0.065 0.000 1.092 10 T CA 1.207 63.212 62.100 -0.158 0.000 1.121 10 T CB -0.322 68.513 68.868 -0.056 0.000 0.912 10 T HN 1.544 nan 8.240 nan 0.000 0.489 11 F N 1.770 121.664 119.950 -0.094 0.000 2.667 11 F HA -0.114 4.413 4.527 -0.000 0.000 0.250 11 F C 0.109 175.911 175.800 0.003 0.000 1.029 11 F CA 0.250 58.155 58.000 -0.157 0.000 0.944 11 F CB -1.763 37.118 39.000 -0.197 0.000 0.994 11 F HN 0.286 nan 8.300 nan 0.000 0.842 12 D N 1.503 122.007 120.400 0.172 0.000 2.772 12 D HA 0.275 4.915 4.640 -0.000 0.000 0.326 12 D C -2.571 173.798 176.300 0.115 0.000 1.207 12 D CA -1.624 52.514 54.000 0.230 0.000 0.777 12 D CB 1.027 41.935 40.800 0.181 0.000 1.169 12 D HN 0.051 nan 8.370 nan 0.000 0.506 13 P HA 0.433 nan 4.420 nan 0.000 0.283 13 P C -2.846 174.613 177.300 0.266 0.000 1.271 13 P CA -1.756 61.475 63.100 0.218 0.000 0.841 13 P CB 1.021 32.837 31.700 0.194 0.000 1.122 14 P HA 0.153 nan 4.420 nan 0.000 0.275 14 P C -0.722 176.706 177.300 0.213 0.000 1.228 14 P CA 0.625 63.863 63.100 0.230 0.000 0.786 14 P CB 0.187 31.886 31.700 -0.002 0.000 0.927 15 H N -1.594 117.723 119.070 0.411 0.000 2.942 15 H HA 0.322 4.884 4.556 0.010 0.000 0.316 15 H C 0.663 176.058 175.328 0.113 0.000 1.323 15 H CA -0.880 55.214 56.048 0.077 0.000 1.144 15 H CB -0.361 29.395 29.762 -0.010 0.000 1.866 15 H HN 0.203 nan 8.280 nan 0.000 0.545 16 Y N 0.048 120.521 120.300 0.288 0.000 2.241 16 Y HA -0.208 4.340 4.550 -0.004 0.000 0.286 16 Y C 2.635 178.647 175.900 0.186 0.000 1.166 16 Y CA 0.786 58.989 58.100 0.173 0.000 1.203 16 Y CB -0.240 38.263 38.460 0.071 0.000 0.977 16 Y HN 0.886 nan 8.280 nan 0.000 0.529 17 G N -0.517 108.587 108.800 0.507 0.000 2.446 17 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.217 17 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.217 17 G C 0.942 175.985 174.900 0.238 0.000 1.168 17 G CA 1.450 46.754 45.100 0.341 0.000 0.771 17 G HN 0.499 nan 8.290 nan 0.000 0.551 18 H N 0.104 119.320 119.070 0.244 0.000 2.321 18 H HA 0.065 4.623 4.556 0.004 0.000 0.300 18 H C 2.638 178.111 175.328 0.242 0.000 1.087 18 H CA 1.111 57.283 56.048 0.206 0.000 1.319 18 H CB -0.117 29.786 29.762 0.235 0.000 1.379 18 H HN 0.248 nan 8.280 nan 0.000 0.501 19 L N 0.070 121.522 121.223 0.381 0.000 2.093 19 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 19 L C 2.173 179.244 176.870 0.336 0.000 1.085 19 L CA 0.723 55.774 54.840 0.351 0.000 0.755 19 L CB -0.352 41.934 42.059 0.378 0.000 0.904 19 L HN 0.245 nan 8.230 nan 0.000 0.435 20 L N -0.326 121.055 121.223 0.265 0.000 2.046 20 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 20 L C 2.473 179.509 176.870 0.276 0.000 1.077 20 L CA 1.444 56.412 54.840 0.212 0.000 0.747 20 L CB -0.348 41.748 42.059 0.061 0.000 0.896 20 L HN 0.184 nan 8.230 nan 0.000 0.432 21 I N -0.530 120.197 120.570 0.261 0.000 2.163 21 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 21 I C 2.792 179.008 176.117 0.165 0.000 1.081 21 I CA 1.179 62.607 61.300 0.213 0.000 1.353 21 I CB -0.516 37.594 38.000 0.182 0.000 1.054 21 I HN 0.199 nan 8.210 nan 0.000 0.407 22 A N 0.670 123.547 122.820 0.095 0.000 1.883 22 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 22 A C 2.187 179.957 177.584 0.309 0.000 1.186 22 A CA 2.283 54.317 52.037 -0.005 0.000 0.624 22 A CB -1.124 17.595 19.000 -0.469 0.000 0.822 22 A HN 0.531 nan 8.150 nan 0.000 0.444 23 N N -0.942 118.056 118.700 0.495 0.000 2.069 23 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 23 N C 1.701 177.501 175.510 0.484 0.000 1.031 23 N CA 1.436 54.833 53.050 0.577 0.000 0.852 23 N CB -0.135 38.680 38.487 0.546 0.000 1.018 23 N HN 0.401 nan 8.380 nan 0.000 0.423 24 E N 0.552 120.978 120.200 0.377 0.000 2.085 24 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 24 E C 2.125 178.868 176.600 0.239 0.000 0.994 24 E CA 0.658 57.243 56.400 0.308 0.000 0.801 24 E CB -0.245 29.606 29.700 0.251 0.000 0.743 24 E HN 0.242 nan 8.360 nan 0.000 0.453 25 V N 0.686 120.724 119.914 0.206 0.000 2.379 25 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 25 V C 2.203 178.367 176.094 0.116 0.000 1.044 25 V CA 1.705 64.084 62.300 0.133 0.000 1.036 25 V CB -0.723 31.159 31.823 0.098 0.000 0.664 25 V HN 0.272 nan 8.190 nan 0.000 0.453 26 Y N 1.200 121.528 120.300 0.047 0.000 2.081 26 Y HA -0.377 4.173 4.550 -0.001 0.000 0.280 26 Y C 2.575 178.405 175.900 -0.118 0.000 1.163 26 Y CA 2.553 60.634 58.100 -0.032 0.000 1.135 26 Y CB -0.402 38.078 38.460 0.034 0.000 0.970 26 Y HN 0.403 nan 8.280 nan 0.000 0.498 27 H N -0.780 118.268 119.070 -0.035 0.000 2.363 27 H HA 0.013 4.568 4.556 -0.001 0.000 0.301 27 H C 2.339 177.597 175.328 -0.116 0.000 1.074 27 H CA 1.026 56.980 56.048 -0.156 0.000 1.354 27 H CB -0.320 29.446 29.762 0.006 0.000 1.397 27 H HN 0.469 nan 8.280 nan 0.000 0.516 28 A N 0.722 123.589 122.820 0.079 0.000 1.940 28 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 28 A C 1.878 179.447 177.584 -0.025 0.000 1.176 28 A CA 1.394 53.453 52.037 0.037 0.000 0.631 28 A CB -0.411 18.624 19.000 0.059 0.000 0.814 28 A HN 0.363 nan 8.150 nan 0.000 0.446 29 L N -1.516 119.662 121.223 -0.075 0.000 2.728 29 L HA 0.144 4.484 4.340 -0.000 0.000 0.238 29 L C -0.280 176.478 176.870 -0.188 0.000 1.143 29 L CA -0.273 54.492 54.840 -0.124 0.000 0.937 29 L CB -0.286 41.675 42.059 -0.163 0.000 1.225 29 L HN 0.282 nan 8.230 nan 0.000 0.507 30 N N 1.636 120.202 118.700 -0.223 0.000 2.705 30 N HA -0.173 4.567 4.740 -0.000 0.000 0.255 30 N C -0.348 174.987 175.510 -0.291 0.000 1.008 30 N CA 0.820 53.700 53.050 -0.282 0.000 0.742 30 N CB -1.389 36.992 38.487 -0.178 0.000 0.906 30 N HN 0.308 nan 8.380 nan 0.000 0.541 31 L N 0.001 121.024 121.223 -0.332 0.000 2.436 31 L HA 0.102 4.442 4.340 -0.000 0.000 0.265 31 L C 1.977 178.789 176.870 -0.097 0.000 1.168 31 L CA -0.149 54.568 54.840 -0.205 0.000 0.815 31 L CB 0.594 42.594 42.059 -0.098 0.000 1.109 31 L HN 0.299 nan 8.230 nan 0.000 0.462 32 E N 1.103 121.287 120.200 -0.027 0.000 2.072 32 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 32 E C -0.119 176.617 176.600 0.225 0.000 0.985 32 E CA 1.066 57.506 56.400 0.067 0.000 0.801 32 E CB 0.469 30.175 29.700 0.010 0.000 0.750 32 E HN 0.669 nan 8.360 nan 0.000 0.452 33 E N -0.994 119.316 120.200 0.184 0.000 2.430 33 E HA 0.355 4.705 4.350 -0.000 0.000 0.279 33 E C -1.808 174.901 176.600 0.182 0.000 1.003 33 E CA -0.704 55.843 56.400 0.243 0.000 0.801 33 E CB 2.776 32.620 29.700 0.240 0.000 1.313 33 E HN -0.120 nan 8.360 nan 0.000 0.459 34 V N 1.616 121.713 119.914 0.304 0.000 2.448 34 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 34 V C -1.158 175.135 176.094 0.332 0.000 1.025 34 V CA -0.788 61.620 62.300 0.179 0.000 0.859 34 V CB 0.879 32.766 31.823 0.107 0.000 0.988 34 V HN 0.545 nan 8.190 nan 0.000 0.431 35 W N 4.146 125.456 121.300 0.016 0.000 2.349 35 W HA 0.588 5.247 4.660 -0.002 0.000 0.309 35 W C -0.406 176.076 176.519 -0.063 0.000 1.083 35 W CA -1.826 55.546 57.345 0.045 0.000 1.224 35 W CB 0.652 30.146 29.460 0.057 0.000 1.256 35 W HN 0.359 nan 8.180 nan 0.000 0.461 36 F N 3.742 123.701 119.950 0.014 0.000 2.427 36 F HA 0.244 4.769 4.527 -0.003 0.000 0.352 36 F C 0.433 176.223 175.800 -0.016 0.000 1.100 36 F CA -0.617 57.294 58.000 -0.147 0.000 1.191 36 F CB 0.596 39.275 39.000 -0.535 0.000 1.128 36 F HN -0.005 nan 8.300 nan 0.000 0.533 37 L N 7.252 128.632 121.223 0.263 0.000 2.445 37 L HA 0.492 4.832 4.340 -0.000 0.000 0.252 37 L C -2.475 174.593 176.870 0.331 0.000 1.105 37 L CA -2.098 52.890 54.840 0.246 0.000 0.943 37 L CB 0.487 42.675 42.059 0.214 0.000 1.277 37 L HN 0.205 nan 8.230 nan 0.000 0.465 38 P HA 0.085 nan 4.420 nan 0.000 0.267 38 P C -0.896 176.496 177.300 0.153 0.000 1.205 38 P CA 0.076 63.362 63.100 0.309 0.000 0.765 38 P CB 0.552 32.370 31.700 0.196 0.000 0.828 39 N N 2.356 121.114 118.700 0.097 0.000 2.483 39 N HA 0.126 4.866 4.740 -0.000 0.000 0.269 39 N C 0.555 176.080 175.510 0.024 0.000 1.209 39 N CA -0.290 52.783 53.050 0.039 0.000 0.969 39 N CB 0.372 38.855 38.487 -0.006 0.000 1.173 39 N HN 0.408 nan 8.380 nan 0.000 0.475 40 Q N 0.799 120.600 119.800 0.002 0.000 2.340 40 Q HA 0.377 4.717 4.340 -0.000 0.000 0.249 40 Q C -0.301 175.686 176.000 -0.021 0.000 0.957 40 Q CA -0.046 55.752 55.803 -0.010 0.000 0.882 40 Q CB 1.082 29.805 28.738 -0.024 0.000 1.235 40 Q HN 0.501 nan 8.270 nan 0.000 0.439 41 I N 4.563 125.125 120.570 -0.013 0.000 2.406 41 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 41 I C -2.011 174.094 176.117 -0.021 0.000 0.999 41 I CA -2.134 59.157 61.300 -0.016 0.000 1.124 41 I CB 1.868 39.872 38.000 0.007 0.000 1.289 41 I HN 0.347 nan 8.210 nan 0.000 0.441 42 P HA 0.269 nan 4.420 nan 0.000 0.272 42 P C -2.575 174.714 177.300 -0.018 0.000 1.223 42 P CA -1.292 61.786 63.100 -0.037 0.000 0.784 42 P CB -0.455 31.210 31.700 -0.057 0.000 0.923 43 P HA 0.044 nan 4.420 nan 0.000 0.267 43 P C -0.187 177.135 177.300 0.037 0.000 1.200 43 P CA 0.246 63.360 63.100 0.023 0.000 0.772 43 P CB 0.030 31.740 31.700 0.017 0.000 0.855 44 H N 2.619 121.682 119.070 -0.010 0.000 3.004 44 H HA -0.010 4.545 4.556 -0.002 0.000 0.316 44 H C 1.366 176.689 175.328 -0.009 0.000 1.014 44 H CA 0.440 56.484 56.048 -0.007 0.000 1.454 44 H CB 0.664 30.424 29.762 -0.003 0.000 1.472 44 H HN 0.216 nan 8.280 nan 0.000 0.571 45 K N 3.345 123.696 120.400 -0.082 0.000 2.211 45 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 45 K C 0.595 177.258 176.600 0.106 0.000 1.050 45 K CA 1.262 57.545 56.287 -0.007 0.000 0.945 45 K CB 0.236 32.690 32.500 -0.076 0.000 0.732 45 K HN 0.764 nan 8.250 nan 0.000 0.451 46 Q N -0.540 119.451 119.800 0.318 0.000 2.186 46 Q HA 0.181 4.520 4.340 -0.000 0.000 0.241 46 Q C 0.297 176.388 176.000 0.152 0.000 0.849 46 Q CA 0.024 55.969 55.803 0.236 0.000 1.053 46 Q CB 0.899 29.769 28.738 0.220 0.000 1.146 46 Q HN 0.406 nan 8.270 nan 0.000 0.475 47 G N 1.422 110.307 108.800 0.143 0.000 2.186 47 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.266 47 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.266 47 G C 0.389 175.208 174.900 -0.135 0.000 0.982 47 G CA 0.569 45.678 45.100 0.014 0.000 0.670 47 G HN 0.302 nan 8.290 nan 0.000 0.533 48 R N -0.279 119.937 120.500 -0.473 0.000 2.611 48 R HA 0.370 4.710 4.340 -0.000 0.000 0.243 48 R C 0.529 176.572 176.300 -0.427 0.000 1.260 48 R CA -0.336 55.378 56.100 -0.643 0.000 1.095 48 R CB 0.187 29.908 30.300 -0.964 0.000 1.259 48 R HN 0.365 nan 8.270 nan 0.000 0.575 49 N N 0.635 119.169 118.700 -0.275 0.000 2.514 49 N HA 0.222 4.961 4.740 -0.000 0.000 0.277 49 N C -0.436 175.090 175.510 0.027 0.000 1.126 49 N CA -0.258 52.738 53.050 -0.091 0.000 0.978 49 N CB 0.754 39.201 38.487 -0.066 0.000 1.106 49 N HN 0.352 nan 8.380 nan 0.000 0.461 50 I N -1.969 118.629 120.570 0.047 0.000 2.693 50 I HA 0.493 4.663 4.170 -0.000 0.000 0.303 50 I C -0.354 175.774 176.117 0.019 0.000 1.025 50 I CA -0.845 60.497 61.300 0.071 0.000 1.086 50 I CB 1.934 39.984 38.000 0.083 0.000 1.268 50 I HN 0.220 nan 8.210 nan 0.000 0.440 51 T N 3.465 118.035 114.554 0.026 0.000 2.834 51 T HA 0.189 4.539 4.350 -0.000 0.000 0.298 51 T C 0.568 175.270 174.700 0.004 0.000 0.966 51 T CA -0.291 61.796 62.100 -0.021 0.000 1.141 51 T CB 0.377 69.249 68.868 0.007 0.000 0.905 51 T HN 0.828 nan 8.240 nan 0.000 0.535 52 S N 2.732 118.424 115.700 -0.013 0.000 2.569 52 S HA 0.056 4.526 4.470 -0.000 0.000 0.274 52 S C 1.621 176.227 174.600 0.011 0.000 1.353 52 S CA -0.838 57.362 58.200 -0.001 0.000 1.023 52 S CB 0.419 63.615 63.200 -0.007 0.000 0.876 52 S HN 0.394 nan 8.310 nan 0.000 0.540 53 V N 1.833 121.752 119.914 0.008 0.000 2.332 53 V HA -0.201 3.918 4.120 -0.000 0.000 0.248 53 V C 2.782 178.876 176.094 -0.000 0.000 1.055 53 V CA 2.465 64.768 62.300 0.006 0.000 1.038 53 V CB -1.332 30.491 31.823 0.001 0.000 0.651 53 V HN 1.067 nan 8.190 nan 0.000 0.450 54 E N 0.038 120.239 120.200 0.002 0.000 2.058 54 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 54 E C 2.320 178.930 176.600 0.015 0.000 0.997 54 E CA 1.878 58.281 56.400 0.005 0.000 0.801 54 E CB -0.159 29.552 29.700 0.017 0.000 0.746 54 E HN 0.592 nan 8.360 nan 0.000 0.450 55 S N 0.187 115.916 115.700 0.049 0.000 2.348 55 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 55 S C 1.910 176.505 174.600 -0.009 0.000 1.033 55 S CA 1.189 59.451 58.200 0.104 0.000 1.010 55 S CB -0.230 63.032 63.200 0.104 0.000 0.891 55 S HN 0.281 nan 8.310 nan 0.000 0.442 56 R N 0.397 120.902 120.500 0.007 0.000 2.081 56 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 56 R C 2.309 178.573 176.300 -0.060 0.000 1.131 56 R CA 1.064 57.170 56.100 0.011 0.000 0.960 56 R CB -0.565 29.774 30.300 0.065 0.000 0.856 56 R HN 0.267 nan 8.270 nan 0.000 0.436 57 L N 1.164 122.344 121.223 -0.071 0.000 2.046 57 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 57 L C 2.300 179.057 176.870 -0.188 0.000 1.077 57 L CA 1.848 56.621 54.840 -0.111 0.000 0.747 57 L CB -0.514 41.497 42.059 -0.079 0.000 0.896 57 L HN 0.036 nan 8.230 nan 0.000 0.432 58 Q N -0.798 118.857 119.800 -0.242 0.000 2.123 58 Q HA -0.141 4.199 4.340 -0.000 0.000 0.199 58 Q C 2.113 177.802 176.000 -0.518 0.000 0.966 58 Q CA 1.904 57.478 55.803 -0.383 0.000 0.845 58 Q CB -0.253 28.217 28.738 -0.447 0.000 0.907 58 Q HN 0.565 nan 8.270 nan 0.000 0.439 59 M N -0.699 118.587 119.600 -0.523 0.000 2.117 59 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 59 M C 2.014 178.146 176.300 -0.281 0.000 1.065 59 M CA 1.285 56.362 55.300 -0.372 0.000 1.114 59 M CB -0.324 32.172 32.600 -0.174 0.000 1.361 59 M HN 0.260 nan 8.290 nan 0.000 0.408 60 L N -0.042 121.013 121.223 -0.279 0.000 2.046 60 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 60 L C 2.631 179.285 176.870 -0.359 0.000 1.077 60 L CA 1.299 55.918 54.840 -0.368 0.000 0.747 60 L CB -0.517 41.313 42.059 -0.382 0.000 0.896 60 L HN 0.334 nan 8.230 nan 0.000 0.432 61 E N 0.094 120.125 120.200 -0.282 0.000 2.058 61 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 61 E C 2.275 178.750 176.600 -0.209 0.000 0.997 61 E CA 1.285 57.547 56.400 -0.230 0.000 0.801 61 E CB -0.330 29.258 29.700 -0.188 0.000 0.746 61 E HN 0.498 nan 8.360 nan 0.000 0.450 62 L N 0.446 121.540 121.223 -0.215 0.000 2.083 62 L HA -0.147 4.192 4.340 -0.000 0.000 0.209 62 L C 2.562 179.346 176.870 -0.143 0.000 1.083 62 L CA 1.096 55.839 54.840 -0.161 0.000 0.752 62 L CB -0.474 41.486 42.059 -0.164 0.000 0.899 62 L HN 0.064 nan 8.230 nan 0.000 0.433 63 A N -0.322 122.383 122.820 -0.193 0.000 1.969 63 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 63 A C 2.226 179.699 177.584 -0.185 0.000 1.169 63 A CA 2.092 54.019 52.037 -0.183 0.000 0.635 63 A CB -0.634 18.213 19.000 -0.255 0.000 0.810 63 A HN 0.511 nan 8.150 nan 0.000 0.445 64 T N -2.355 112.048 114.554 -0.252 0.000 3.044 64 T HA 0.133 4.483 4.350 -0.000 0.000 0.260 64 T C 1.307 175.939 174.700 -0.113 0.000 1.019 64 T CA 0.595 62.572 62.100 -0.205 0.000 0.921 64 T CB -0.064 68.545 68.868 -0.431 0.000 1.053 64 T HN 0.712 nan 8.240 nan 0.000 0.533 65 E N 2.213 122.347 120.200 -0.111 0.000 2.110 65 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 65 E C 2.220 178.781 176.600 -0.065 0.000 0.988 65 E CA 1.180 57.529 56.400 -0.086 0.000 0.804 65 E CB -0.565 29.088 29.700 -0.077 0.000 0.745 65 E HN 0.554 nan 8.360 nan 0.000 0.458 66 A N 0.796 123.585 122.820 -0.053 0.000 2.066 66 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 66 A C 0.508 178.047 177.584 -0.075 0.000 1.157 66 A CA 0.577 52.589 52.037 -0.042 0.000 0.670 66 A CB -0.101 18.891 19.000 -0.014 0.000 0.804 66 A HN 0.183 nan 8.150 nan 0.000 0.453 67 E N 0.106 120.219 120.200 -0.144 0.000 2.081 67 E HA 0.195 4.545 4.350 -0.000 0.000 0.276 67 E C 0.848 177.277 176.600 -0.285 0.000 0.950 67 E CA -0.402 55.803 56.400 -0.326 0.000 0.776 67 E CB 1.183 30.377 29.700 -0.843 0.000 1.094 67 E HN 0.337 nan 8.360 nan 0.000 0.402 68 E N 3.441 123.575 120.200 -0.111 0.000 2.114 68 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 68 E C 0.992 177.573 176.600 -0.031 0.000 1.008 68 E CA 1.539 57.922 56.400 -0.028 0.000 0.810 68 E CB 0.069 29.791 29.700 0.038 0.000 0.739 68 E HN 0.769 nan 8.360 nan 0.000 0.456 69 H N -1.933 116.998 119.070 -0.231 0.000 2.539 69 H HA 0.190 4.745 4.556 -0.001 0.000 0.267 69 H C -0.054 175.276 175.328 0.004 0.000 0.982 69 H CA -0.242 55.681 56.048 -0.210 0.000 1.146 69 H CB -0.989 28.439 29.762 -0.557 0.000 1.382 69 H HN 0.025 nan 8.280 nan 0.000 0.577 70 F N 1.247 120.969 119.950 -0.381 0.000 2.444 70 F HA 0.452 4.979 4.527 0.000 0.000 0.342 70 F C 0.142 175.925 175.800 -0.029 0.000 1.121 70 F CA -1.032 56.890 58.000 -0.130 0.000 0.997 70 F CB 1.965 40.838 39.000 -0.212 0.000 1.130 70 F HN -0.016 nan 8.300 nan 0.000 0.454 71 S N 3.245 119.135 115.700 0.317 0.000 2.667 71 S HA 0.665 5.135 4.470 -0.000 0.000 0.292 71 S C -0.793 173.833 174.600 0.043 0.000 1.126 71 S CA -0.716 57.538 58.200 0.088 0.000 0.881 71 S CB 2.284 65.464 63.200 -0.033 0.000 1.132 71 S HN 0.387 nan 8.310 nan 0.000 0.492 72 I N 1.210 121.710 120.570 -0.115 0.000 2.378 72 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 72 I C -0.471 175.532 176.117 -0.189 0.000 0.992 72 I CA -0.469 60.766 61.300 -0.107 0.000 1.154 72 I CB 1.381 39.295 38.000 -0.143 0.000 1.315 72 I HN 0.511 nan 8.210 nan 0.000 0.448 73 C N 7.375 126.612 119.300 -0.105 0.000 2.273 73 C HA 0.447 4.907 4.460 -0.000 0.000 0.328 73 C C 1.205 176.180 174.990 -0.025 0.000 1.275 73 C CA -0.475 58.469 59.018 -0.124 0.000 1.704 73 C CB -0.389 27.372 27.740 0.035 0.000 2.326 73 C HN 0.853 nan 8.230 nan 0.000 0.517 74 L N 4.104 125.301 121.223 -0.044 0.000 2.611 74 L HA 0.153 4.493 4.340 -0.000 0.000 0.229 74 L C 2.176 179.053 176.870 0.012 0.000 1.137 74 L CA 0.130 54.961 54.840 -0.015 0.000 0.901 74 L CB -0.498 41.541 42.059 -0.034 0.000 1.098 74 L HN 0.779 nan 8.230 nan 0.000 0.456 75 E N 1.578 121.798 120.200 0.034 0.000 2.086 75 E HA -0.270 4.080 4.350 -0.000 0.000 0.200 75 E C 1.872 178.491 176.600 0.032 0.000 1.012 75 E CA 1.909 58.335 56.400 0.043 0.000 0.812 75 E CB 0.152 29.895 29.700 0.072 0.000 0.743 75 E HN 0.491 nan 8.360 nan 0.000 0.453 76 E N -0.757 119.469 120.200 0.043 0.000 2.086 76 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 76 E C 2.089 178.700 176.600 0.017 0.000 0.975 76 E CA 0.679 57.097 56.400 0.031 0.000 0.813 76 E CB -0.138 29.591 29.700 0.049 0.000 0.768 76 E HN 0.198 nan 8.360 nan 0.000 0.457 77 L N 1.423 122.660 121.223 0.024 0.000 2.141 77 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 77 L C 2.327 179.197 176.870 0.001 0.000 1.094 77 L CA 1.652 56.501 54.840 0.015 0.000 0.763 77 L CB -0.331 41.739 42.059 0.019 0.000 0.908 77 L HN 0.050 nan 8.230 nan 0.000 0.437 78 S N -1.505 114.195 115.700 -0.001 0.000 2.515 78 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 78 S C 1.235 175.830 174.600 -0.009 0.000 0.987 78 S CA -0.127 58.069 58.200 -0.007 0.000 0.936 78 S CB -0.330 62.865 63.200 -0.008 0.000 0.766 78 S HN 0.348 nan 8.310 nan 0.000 0.528 79 R N 0.973 121.467 120.500 -0.009 0.000 2.577 79 R HA 0.356 4.696 4.340 -0.000 0.000 0.269 79 R C 1.016 177.304 176.300 -0.020 0.000 1.084 79 R CA -0.334 55.756 56.100 -0.016 0.000 1.163 79 R CB 0.429 30.717 30.300 -0.020 0.000 1.100 79 R HN 0.228 nan 8.270 nan 0.000 0.547 80 K N 0.129 120.514 120.400 -0.025 0.000 2.116 80 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 80 K C 1.117 177.696 176.600 -0.035 0.000 1.052 80 K CA 0.968 57.239 56.287 -0.027 0.000 0.952 80 K CB 0.207 32.692 32.500 -0.026 0.000 0.729 80 K HN 0.654 nan 8.250 nan 0.000 0.446 81 G N 1.060 109.831 108.800 -0.049 0.000 2.788 81 G HA2 0.424 4.384 3.960 -0.000 0.000 0.293 81 G HA3 0.424 4.384 3.960 -0.000 0.000 0.293 81 G C -2.900 171.950 174.900 -0.083 0.000 1.305 81 G CA -1.403 43.657 45.100 -0.067 0.000 1.005 81 G HN -0.190 nan 8.290 nan 0.000 0.496 82 P HA 0.271 nan 4.420 nan 0.000 0.269 82 P C -0.496 176.690 177.300 -0.190 0.000 1.209 82 P CA 0.020 63.039 63.100 -0.136 0.000 0.776 82 P CB 1.024 32.626 31.700 -0.163 0.000 0.876 83 S N 1.146 116.754 115.700 -0.153 0.000 2.503 83 S HA 0.403 4.873 4.470 -0.000 0.000 0.301 83 S C -0.659 173.862 174.600 -0.132 0.000 1.087 83 S CA -0.473 57.636 58.200 -0.151 0.000 1.042 83 S CB 0.354 63.530 63.200 -0.039 0.000 1.043 83 S HN 0.257 nan 8.310 nan 0.000 0.489 84 Y N 1.381 121.667 120.300 -0.022 0.000 2.610 84 Y HA -0.033 4.517 4.550 -0.001 0.000 0.332 84 Y C 2.286 178.231 175.900 0.076 0.000 1.201 84 Y CA -0.075 58.044 58.100 0.030 0.000 1.465 84 Y CB 0.193 38.727 38.460 0.123 0.000 1.283 84 Y HN 0.696 nan 8.280 nan 0.000 0.563 85 T N 1.959 116.649 114.554 0.226 0.000 2.699 85 T HA -0.342 4.008 4.350 -0.000 0.000 0.268 85 T C 1.555 176.322 174.700 0.112 0.000 1.036 85 T CA 1.986 64.153 62.100 0.112 0.000 1.147 85 T CB -0.535 68.349 68.868 0.027 0.000 0.862 85 T HN 0.784 nan 8.240 nan 0.000 0.446 86 Y N 2.360 122.753 120.300 0.154 0.000 2.114 86 Y HA -0.235 4.315 4.550 -0.001 0.000 0.282 86 Y C 2.100 178.064 175.900 0.105 0.000 1.165 86 Y CA 1.774 59.934 58.100 0.100 0.000 1.148 86 Y CB -0.355 38.154 38.460 0.081 0.000 0.972 86 Y HN 0.158 nan 8.280 nan 0.000 0.504 87 D N -0.769 119.685 120.400 0.091 0.000 2.117 87 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 87 D C 2.113 178.360 176.300 -0.089 0.000 0.982 87 D CA 1.886 55.876 54.000 -0.016 0.000 0.828 87 D CB -0.473 40.437 40.800 0.183 0.000 0.967 87 D HN 0.404 nan 8.370 nan 0.000 0.464 88 T N 1.298 115.833 114.554 -0.032 0.000 2.652 88 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 88 T C 1.912 176.543 174.700 -0.115 0.000 1.039 88 T CA 1.058 63.135 62.100 -0.037 0.000 1.153 88 T CB -0.059 68.822 68.868 0.022 0.000 0.863 88 T HN 0.048 nan 8.240 nan 0.000 0.428 89 M N 0.579 120.067 119.600 -0.187 0.000 2.229 89 M HA 0.134 4.614 4.480 -0.000 0.000 0.264 89 M C 2.214 178.359 176.300 -0.258 0.000 1.063 89 M CA 0.734 55.869 55.300 -0.275 0.000 1.114 89 M CB -1.471 30.957 32.600 -0.287 0.000 1.387 89 M HN 0.185 nan 8.290 nan 0.000 0.420 90 L N 0.836 121.857 121.223 -0.337 0.000 2.017 90 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 90 L C 2.408 179.200 176.870 -0.131 0.000 1.073 90 L CA 1.919 56.586 54.840 -0.289 0.000 0.745 90 L CB -0.766 41.009 42.059 -0.474 0.000 0.894 90 L HN 0.241 nan 8.230 nan 0.000 0.432 91 Q N -0.367 119.369 119.800 -0.107 0.000 2.084 91 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 91 Q C 2.389 178.397 176.000 0.013 0.000 0.978 91 Q CA 1.895 57.675 55.803 -0.038 0.000 0.844 91 Q CB -0.557 28.167 28.738 -0.023 0.000 0.898 91 Q HN 0.548 nan 8.270 nan 0.000 0.426 92 L N 0.134 121.365 121.223 0.013 0.000 2.046 92 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 92 L C 2.385 179.457 176.870 0.336 0.000 1.077 92 L CA 1.437 56.372 54.840 0.158 0.000 0.747 92 L CB -0.789 41.188 42.059 -0.138 0.000 0.896 92 L HN 0.220 nan 8.230 nan 0.000 0.432 93 T N -0.554 114.120 114.554 0.199 0.000 2.684 93 T HA -0.261 4.088 4.350 -0.000 0.000 0.267 93 T C 1.944 176.757 174.700 0.187 0.000 1.036 93 T CA 1.538 63.817 62.100 0.298 0.000 1.148 93 T CB -0.112 68.843 68.868 0.144 0.000 0.863 93 T HN 0.229 nan 8.240 nan 0.000 0.436 94 K N 0.837 121.289 120.400 0.087 0.000 2.032 94 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 94 K C 2.252 178.853 176.600 0.002 0.000 1.048 94 K CA 1.367 57.675 56.287 0.035 0.000 0.927 94 K CB -0.015 32.487 32.500 0.002 0.000 0.712 94 K HN 0.220 nan 8.250 nan 0.000 0.441 95 K N -0.900 119.475 120.400 -0.042 0.000 2.217 95 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 95 K C 0.001 176.329 176.600 -0.454 0.000 1.051 95 K CA 0.896 57.013 56.287 -0.284 0.000 0.952 95 K CB 0.215 32.459 32.500 -0.425 0.000 0.736 95 K HN 0.173 nan 8.250 nan 0.000 0.453 96 Y N 0.376 120.810 120.300 0.222 0.000 2.584 96 Y HA 0.187 4.737 4.550 0.000 0.000 0.358 96 Y C -1.960 174.023 175.900 0.139 0.000 1.028 96 Y CA -2.051 56.181 58.100 0.219 0.000 1.148 96 Y CB 1.065 39.745 38.460 0.366 0.000 1.126 96 Y HN -0.003 nan 8.280 nan 0.000 0.658 97 P HA -0.124 nan 4.420 nan 0.000 0.230 97 P C 0.567 177.907 177.300 0.067 0.000 1.158 97 P CA 1.262 64.427 63.100 0.108 0.000 0.769 97 P CB 0.526 32.266 31.700 0.066 0.000 0.807 98 D N -0.624 119.816 120.400 0.067 0.000 2.388 98 D HA 0.102 4.741 4.640 -0.000 0.000 0.221 98 D C -0.294 175.964 176.300 -0.071 0.000 1.133 98 D CA -0.100 53.906 54.000 0.010 0.000 0.831 98 D CB 0.034 40.850 40.800 0.027 0.000 0.962 98 D HN -0.146 nan 8.370 nan 0.000 0.502 99 V N 1.353 121.173 119.914 -0.157 0.000 2.435 99 V HA 0.307 4.427 4.120 -0.000 0.000 0.290 99 V C -0.086 175.674 176.094 -0.557 0.000 1.030 99 V CA -0.874 61.154 62.300 -0.454 0.000 0.881 99 V CB 1.764 33.100 31.823 -0.813 0.000 0.983 99 V HN 0.040 nan 8.190 nan 0.000 0.445 100 Q N 3.930 123.467 119.800 -0.438 0.000 2.360 100 Q HA 0.441 4.781 4.340 -0.000 0.000 0.254 100 Q C -1.465 174.307 176.000 -0.379 0.000 0.975 100 Q CA -0.419 55.189 55.803 -0.324 0.000 0.912 100 Q CB 0.682 29.336 28.738 -0.139 0.000 1.212 100 Q HN 0.642 nan 8.270 nan 0.000 0.452 101 F N 3.160 123.011 119.950 -0.165 0.000 2.410 101 F HA 0.253 4.780 4.527 -0.001 0.000 0.348 101 F C 0.509 176.166 175.800 -0.239 0.000 1.106 101 F CA -0.377 57.542 58.000 -0.135 0.000 1.163 101 F CB 0.844 39.790 39.000 -0.090 0.000 1.129 101 F HN 0.449 nan 8.300 nan 0.000 0.516 102 H N 4.627 123.756 119.070 0.098 0.000 2.638 102 H HA 0.147 4.702 4.556 -0.001 0.000 0.303 102 H C -1.118 174.270 175.328 0.100 0.000 1.034 102 H CA -0.613 55.473 56.048 0.063 0.000 1.225 102 H CB 1.198 30.967 29.762 0.012 0.000 1.394 102 H HN 0.509 nan 8.280 nan 0.000 0.477 103 F N 4.384 124.343 119.950 0.016 0.000 2.390 103 F HA 0.289 4.816 4.527 0.000 0.000 0.361 103 F C -0.066 175.837 175.800 0.171 0.000 1.124 103 F CA -0.678 57.347 58.000 0.042 0.000 1.149 103 F CB 0.222 39.152 39.000 -0.117 0.000 1.160 103 F HN 0.393 nan 8.300 nan 0.000 0.501 104 I N 8.005 128.474 120.570 -0.168 0.000 2.416 104 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 104 I C -0.088 176.047 176.117 0.031 0.000 1.051 104 I CA -0.294 60.995 61.300 -0.018 0.000 1.375 104 I CB 0.560 38.513 38.000 -0.080 0.000 1.407 104 I HN 0.471 nan 8.210 nan 0.000 0.516 105 I N 2.503 123.191 120.570 0.196 0.000 2.828 105 I HA 0.782 4.952 4.170 -0.000 0.000 0.302 105 I C 0.307 176.524 176.117 0.166 0.000 1.101 105 I CA -0.938 60.507 61.300 0.241 0.000 1.031 105 I CB 1.825 40.048 38.000 0.372 0.000 1.231 105 I HN 0.506 nan 8.210 nan 0.000 0.427 106 G N 2.046 110.943 108.800 0.162 0.000 2.491 106 G HA2 0.365 4.325 3.960 -0.000 0.000 0.242 106 G HA3 0.365 4.325 3.960 -0.000 0.000 0.242 106 G C 0.910 175.874 174.900 0.107 0.000 1.266 106 G CA -0.059 45.114 45.100 0.122 0.000 0.844 106 G HN 1.099 nan 8.290 nan 0.000 0.571 107 G N 1.041 109.882 108.800 0.069 0.000 2.469 107 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 107 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 107 G C 1.259 176.192 174.900 0.054 0.000 1.150 107 G CA 1.385 46.513 45.100 0.046 0.000 0.763 107 G HN 0.560 nan 8.290 nan 0.000 0.561 108 D N 0.176 120.621 120.400 0.075 0.000 2.218 108 D HA -0.062 4.577 4.640 -0.000 0.000 0.204 108 D C 2.513 178.920 176.300 0.179 0.000 0.976 108 D CA 0.586 54.651 54.000 0.108 0.000 0.853 108 D CB -0.103 40.770 40.800 0.123 0.000 0.939 108 D HN 0.213 nan 8.370 nan 0.000 0.481 109 M N -0.094 119.621 119.600 0.193 0.000 2.319 109 M HA -0.021 4.459 4.480 -0.000 0.000 0.265 109 M C 2.130 178.533 176.300 0.171 0.000 1.068 109 M CA 0.419 55.889 55.300 0.284 0.000 1.118 109 M CB -0.757 32.042 32.600 0.332 0.000 1.395 109 M HN -0.070 nan 8.290 nan 0.000 0.435 110 V N 1.084 121.020 119.914 0.036 0.000 2.343 110 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 110 V C 2.430 178.443 176.094 -0.134 0.000 1.051 110 V CA 2.162 64.410 62.300 -0.086 0.000 1.036 110 V CB -0.969 30.814 31.823 -0.067 0.000 0.654 110 V HN 0.555 nan 8.190 nan 0.000 0.451 111 E N -0.399 119.696 120.200 -0.175 0.000 2.267 111 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 111 E C 1.630 177.982 176.600 -0.414 0.000 0.998 111 E CA 1.733 57.918 56.400 -0.358 0.000 0.830 111 E CB -0.194 29.197 29.700 -0.515 0.000 0.751 111 E HN 0.801 nan 8.360 nan 0.000 0.491 112 Y N -0.216 120.104 120.300 0.034 0.000 2.467 112 Y HA 0.226 4.775 4.550 -0.003 0.000 0.250 112 Y C 1.685 177.652 175.900 0.113 0.000 1.155 112 Y CA -0.475 57.688 58.100 0.106 0.000 1.249 112 Y CB 0.385 38.955 38.460 0.183 0.000 1.146 112 Y HN -0.019 nan 8.280 nan 0.000 0.524 113 L N 0.814 122.010 121.223 -0.045 0.000 2.051 113 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 113 L C -0.640 176.208 176.870 -0.036 0.000 1.076 113 L CA 1.443 56.027 54.840 -0.428 0.000 0.758 113 L CB -1.479 40.255 42.059 -0.541 0.000 0.890 113 L HN 0.174 nan 8.230 nan 0.000 0.433 114 P HA -0.162 nan 4.420 nan 0.000 0.226 114 P C 0.830 178.241 177.300 0.185 0.000 1.146 114 P CA 1.271 64.499 63.100 0.213 0.000 0.773 114 P CB -0.023 31.747 31.700 0.116 0.000 0.772 115 K N -2.774 117.783 120.400 0.261 0.000 2.374 115 K HA 0.030 4.349 4.320 -0.000 0.000 0.196 115 K C 0.055 176.851 176.600 0.328 0.000 1.023 115 K CA -0.092 56.352 56.287 0.262 0.000 1.103 115 K CB 0.060 32.718 32.500 0.263 0.000 0.848 115 K HN 0.150 nan 8.250 nan 0.000 0.528 116 W N 1.727 123.052 121.300 0.043 0.000 2.210 116 W HA 0.015 4.673 4.660 -0.003 0.000 0.330 116 W C 0.634 177.140 176.519 -0.021 0.000 1.334 116 W CA -1.096 56.270 57.345 0.035 0.000 1.227 116 W CB -0.370 29.106 29.460 0.026 0.000 1.178 116 W HN 0.042 nan 8.180 nan 0.000 0.560 117 Y N 5.063 125.354 120.300 -0.014 0.000 2.729 117 Y HA -0.121 4.429 4.550 -0.001 0.000 0.331 117 Y C 1.094 176.904 175.900 -0.151 0.000 1.208 117 Y CA 0.622 58.573 58.100 -0.249 0.000 1.521 117 Y CB -0.123 37.853 38.460 -0.806 0.000 1.233 117 Y HN 0.608 nan 8.280 nan 0.000 0.539 118 N N 4.187 122.393 118.700 -0.824 0.000 2.735 118 N HA -0.272 4.468 4.740 -0.000 0.000 0.248 118 N C 0.696 175.967 175.510 -0.398 0.000 1.083 118 N CA 1.013 53.557 53.050 -0.844 0.000 0.703 118 N CB -1.304 36.278 38.487 -1.508 0.000 1.005 118 N HN 0.834 nan 8.380 nan 0.000 0.550 119 I N 0.613 121.061 120.570 -0.203 0.000 2.208 119 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 119 I C 1.985 177.978 176.117 -0.207 0.000 1.097 119 I CA 1.775 62.994 61.300 -0.136 0.000 1.363 119 I CB 0.057 37.960 38.000 -0.162 0.000 1.051 119 I HN 0.180 nan 8.210 nan 0.000 0.413 120 E N 0.845 120.916 120.200 -0.215 0.000 2.058 120 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 120 E C 2.274 178.794 176.600 -0.133 0.000 0.997 120 E CA 1.530 57.823 56.400 -0.179 0.000 0.801 120 E CB -0.653 28.969 29.700 -0.131 0.000 0.746 120 E HN 0.640 nan 8.360 nan 0.000 0.450 121 A N 1.125 123.846 122.820 -0.165 0.000 1.930 121 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 121 A C 2.219 179.858 177.584 0.092 0.000 1.175 121 A CA 1.071 53.062 52.037 -0.077 0.000 0.627 121 A CB -0.465 18.372 19.000 -0.272 0.000 0.815 121 A HN 0.231 nan 8.150 nan 0.000 0.443 122 L N -0.239 121.041 121.223 0.096 0.000 2.093 122 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 122 L C 2.134 178.993 176.870 -0.017 0.000 1.085 122 L CA 1.508 56.432 54.840 0.140 0.000 0.755 122 L CB -0.561 41.611 42.059 0.189 0.000 0.904 122 L HN 0.373 nan 8.230 nan 0.000 0.435 123 L N -0.393 120.813 121.223 -0.029 0.000 2.187 123 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 123 L C 1.691 178.523 176.870 -0.063 0.000 1.100 123 L CA 1.163 55.970 54.840 -0.054 0.000 0.765 123 L CB -0.682 41.314 42.059 -0.106 0.000 0.904 123 L HN 0.320 nan 8.230 nan 0.000 0.437 124 D N -0.610 119.769 120.400 -0.035 0.000 2.355 124 D HA 0.009 4.649 4.640 -0.000 0.000 0.218 124 D C 2.055 178.345 176.300 -0.017 0.000 1.004 124 D CA 0.746 54.735 54.000 -0.019 0.000 0.880 124 D CB 0.385 41.187 40.800 0.003 0.000 0.911 124 D HN 0.363 nan 8.370 nan 0.000 0.528 125 L N -0.219 120.983 121.223 -0.035 0.000 2.470 125 L HA 0.140 4.480 4.340 -0.000 0.000 0.219 125 L C 0.691 177.525 176.870 -0.060 0.000 1.071 125 L CA 0.072 54.891 54.840 -0.035 0.000 0.850 125 L CB 0.577 42.600 42.059 -0.060 0.000 1.040 125 L HN -0.152 nan 8.230 nan 0.000 0.475 126 V N -4.878 114.928 119.914 -0.179 0.000 3.078 126 V HA 0.552 4.672 4.120 -0.000 0.000 0.311 126 V C -0.471 175.427 176.094 -0.327 0.000 1.138 126 V CA -0.521 61.624 62.300 -0.258 0.000 1.007 126 V CB 1.727 33.287 31.823 -0.439 0.000 1.045 126 V HN -0.105 nan 8.190 nan 0.000 0.432 127 T N 3.405 117.770 114.554 -0.314 0.000 2.743 127 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 127 T C -0.496 174.106 174.700 -0.163 0.000 0.972 127 T CA 0.199 62.161 62.100 -0.230 0.000 0.967 127 T CB 0.204 68.903 68.868 -0.282 0.000 0.926 127 T HN 0.474 nan 8.240 nan 0.000 0.459 128 F N 2.196 122.169 119.950 0.037 0.000 2.484 128 F HA 0.337 4.864 4.527 -0.000 0.000 0.360 128 F C 0.553 176.417 175.800 0.108 0.000 1.101 128 F CA -0.522 57.537 58.000 0.098 0.000 1.251 128 F CB 0.710 39.722 39.000 0.020 0.000 1.132 128 F HN 0.168 nan 8.300 nan 0.000 0.570 129 V N 3.408 123.521 119.914 0.332 0.000 2.326 129 V HA 0.477 4.597 4.120 -0.000 0.000 0.281 129 V C 0.391 176.606 176.094 0.203 0.000 1.015 129 V CA -0.773 61.663 62.300 0.226 0.000 0.823 129 V CB 1.059 32.993 31.823 0.185 0.000 1.009 129 V HN 0.894 nan 8.190 nan 0.000 0.436 130 G N 3.534 112.429 108.800 0.158 0.000 2.377 130 G HA2 0.525 4.485 3.960 -0.000 0.000 0.299 130 G HA3 0.525 4.485 3.960 -0.000 0.000 0.299 130 G C -0.665 174.291 174.900 0.093 0.000 1.150 130 G CA -0.377 44.792 45.100 0.116 0.000 0.847 130 G HN 0.502 nan 8.290 nan 0.000 0.501 131 V N 1.635 121.598 119.914 0.082 0.000 2.364 131 V HA 0.612 4.731 4.120 -0.000 0.000 0.272 131 V C 0.595 176.707 176.094 0.032 0.000 1.036 131 V CA -0.427 61.911 62.300 0.063 0.000 0.880 131 V CB 0.752 32.617 31.823 0.070 0.000 0.991 131 V HN 1.022 nan 8.190 nan 0.000 0.460 132 A N 6.072 128.905 122.820 0.021 0.000 2.355 132 A HA 0.748 5.068 4.320 -0.000 0.000 0.324 132 A C 0.099 177.643 177.584 -0.067 0.000 1.117 132 A CA -0.894 51.138 52.037 -0.008 0.000 0.785 132 A CB 1.000 20.030 19.000 0.050 0.000 1.254 132 A HN 0.778 nan 8.150 nan 0.000 0.453 133 R N 0.981 121.351 120.500 -0.217 0.000 2.679 133 R HA 0.209 4.549 4.340 -0.000 0.000 0.268 133 R C -2.478 173.795 176.300 -0.045 0.000 1.044 133 R CA -1.132 54.773 56.100 -0.324 0.000 1.105 133 R CB -0.193 29.582 30.300 -0.874 0.000 0.989 133 R HN 0.408 nan 8.270 nan 0.000 0.447 134 P HA -0.031 nan 4.420 nan 0.000 0.264 134 P C 0.585 178.042 177.300 0.261 0.000 1.193 134 P CA 0.859 64.027 63.100 0.113 0.000 0.763 134 P CB 0.619 32.354 31.700 0.057 0.000 0.810 135 G N 1.364 110.275 108.800 0.184 0.000 2.199 135 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 135 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 135 G C -0.242 174.703 174.900 0.075 0.000 0.982 135 G CA -0.324 44.840 45.100 0.108 0.000 0.632 135 G HN 0.488 nan 8.290 nan 0.000 0.529 136 Y N 0.703 120.997 120.300 -0.009 0.000 2.419 136 Y HA 0.669 5.220 4.550 0.002 0.000 0.328 136 Y C 0.826 176.722 175.900 -0.006 0.000 1.162 136 Y CA -0.824 57.270 58.100 -0.009 0.000 1.174 136 Y CB 1.363 39.817 38.460 -0.011 0.000 1.228 136 Y HN -0.013 nan 8.280 nan 0.000 0.473 137 K N 2.526 123.007 120.400 0.134 0.000 2.328 137 K HA 0.603 4.923 4.320 -0.000 0.000 0.246 137 K C -1.485 175.151 176.600 0.059 0.000 0.955 137 K CA -0.872 55.460 56.287 0.075 0.000 0.817 137 K CB 2.236 34.756 32.500 0.034 0.000 1.208 137 K HN 0.470 nan 8.250 nan 0.000 0.432 138 L N 1.704 122.949 121.223 0.037 0.000 2.325 138 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 138 L C -0.035 176.828 176.870 -0.013 0.000 1.054 138 L CA -0.734 54.114 54.840 0.013 0.000 0.804 138 L CB 1.204 43.272 42.059 0.015 0.000 1.200 138 L HN 0.447 nan 8.230 nan 0.000 0.436 139 R N 1.421 121.898 120.500 -0.038 0.000 2.310 139 R HA 0.568 4.908 4.340 -0.000 0.000 0.324 139 R C -0.966 175.271 176.300 -0.105 0.000 0.955 139 R CA -0.094 55.968 56.100 -0.063 0.000 0.830 139 R CB 1.491 31.753 30.300 -0.063 0.000 1.154 139 R HN 0.693 nan 8.270 nan 0.000 0.458 140 T N 3.223 117.705 114.554 -0.120 0.000 3.012 140 T HA 0.318 4.668 4.350 -0.000 0.000 0.330 140 T C -2.022 172.543 174.700 -0.224 0.000 1.321 140 T CA -1.266 60.715 62.100 -0.199 0.000 1.067 140 T CB 1.431 70.198 68.868 -0.168 0.000 1.235 140 T HN 0.514 nan 8.240 nan 0.000 0.479 141 P HA 0.079 nan 4.420 nan 0.000 0.226 141 P C -0.071 177.086 177.300 -0.239 0.000 1.153 141 P CA 0.520 63.415 63.100 -0.343 0.000 0.777 141 P CB -0.043 31.376 31.700 -0.468 0.000 0.794 142 Y N 1.853 122.113 120.300 -0.067 0.000 2.301 142 Y HA 0.317 4.867 4.550 -0.001 0.000 0.325 142 Y C -1.532 174.356 175.900 -0.020 0.000 1.203 142 Y CA -3.190 54.881 58.100 -0.049 0.000 1.255 142 Y CB 0.257 38.665 38.460 -0.087 0.000 1.232 142 Y HN -0.125 nan 8.280 nan 0.000 0.501 143 P HA 0.152 nan 4.420 nan 0.000 0.276 143 P C -0.898 176.484 177.300 0.137 0.000 1.264 143 P CA 0.289 63.458 63.100 0.115 0.000 0.769 143 P CB 0.276 32.029 31.700 0.088 0.000 0.840 144 I N -0.425 120.215 120.570 0.117 0.000 2.934 144 I HA 0.592 4.762 4.170 -0.000 0.000 0.306 144 I C -0.585 175.599 176.117 0.112 0.000 1.110 144 I CA -0.908 60.477 61.300 0.141 0.000 1.019 144 I CB 2.462 40.544 38.000 0.136 0.000 1.227 144 I HN -0.030 nan 8.210 nan 0.000 0.434 145 T N 2.398 117.031 114.554 0.131 0.000 2.882 145 T HA 0.416 4.766 4.350 -0.000 0.000 0.287 145 T C -0.134 174.630 174.700 0.107 0.000 0.992 145 T CA -0.215 61.953 62.100 0.113 0.000 1.076 145 T CB 1.220 70.170 68.868 0.137 0.000 0.961 145 T HN 0.690 nan 8.240 nan 0.000 0.490 146 T N 2.727 117.331 114.554 0.083 0.000 2.797 146 T HA 0.548 4.898 4.350 -0.000 0.000 0.279 146 T C -0.420 174.323 174.700 0.072 0.000 0.991 146 T CA -0.520 61.625 62.100 0.075 0.000 0.979 146 T CB 1.074 69.979 68.868 0.062 0.000 0.943 146 T HN 0.309 nan 8.240 nan 0.000 0.444 147 V N 3.604 123.563 119.914 0.075 0.000 2.495 147 V HA 0.343 4.463 4.120 -0.000 0.000 0.298 147 V C 0.078 176.211 176.094 0.065 0.000 1.031 147 V CA -0.971 61.372 62.300 0.072 0.000 0.871 147 V CB 1.821 33.693 31.823 0.082 0.000 0.988 147 V HN 0.847 nan 8.190 nan 0.000 0.432 148 E N 5.176 125.412 120.200 0.060 0.000 2.229 148 E HA 0.583 4.933 4.350 -0.000 0.000 0.283 148 E C -1.033 175.595 176.600 0.047 0.000 1.030 148 E CA -0.131 56.297 56.400 0.046 0.000 0.836 148 E CB 1.421 31.150 29.700 0.049 0.000 1.068 148 E HN 0.495 nan 8.360 nan 0.000 0.401 149 I N 3.951 124.528 120.570 0.012 0.000 2.607 149 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 149 I C -2.498 173.526 176.117 -0.156 0.000 1.129 149 I CA -2.704 58.599 61.300 0.005 0.000 1.042 149 I CB 2.166 40.215 38.000 0.083 0.000 1.242 149 I HN 0.212 nan 8.210 nan 0.000 0.421 150 P HA 0.004 nan 4.420 nan 0.000 0.267 150 P C -0.652 176.168 177.300 -0.800 0.000 1.200 150 P CA -0.104 62.630 63.100 -0.610 0.000 0.772 150 P CB 0.517 31.683 31.700 -0.890 0.000 0.855 151 E N 1.783 121.667 120.200 -0.528 0.000 2.070 151 E HA 0.097 4.447 4.350 -0.000 0.000 0.282 151 E C -0.290 176.116 176.600 -0.324 0.000 1.104 151 E CA -0.009 56.185 56.400 -0.344 0.000 0.876 151 E CB -0.301 29.271 29.700 -0.213 0.000 1.055 151 E HN 0.305 nan 8.360 nan 0.000 0.401 152 F N 3.488 123.442 119.950 0.007 0.000 2.743 152 F HA 0.233 4.756 4.527 -0.007 0.000 0.297 152 F C 1.885 177.682 175.800 -0.005 0.000 1.131 152 F CA 0.525 58.533 58.000 0.012 0.000 1.426 152 F CB 0.107 39.130 39.000 0.038 0.000 1.116 152 F HN 0.718 nan 8.300 nan 0.000 0.583 153 A N -0.639 122.252 122.820 0.117 0.000 4.159 153 A HA -0.276 4.044 4.320 -0.000 0.000 0.263 153 A C 0.817 178.400 177.584 -0.001 0.000 0.889 153 A CA 0.849 52.911 52.037 0.043 0.000 1.227 153 A CB -2.208 16.810 19.000 0.029 0.000 1.051 153 A HN 0.256 nan 8.150 nan 0.000 0.820 154 V N 1.822 121.729 119.914 -0.011 0.000 2.599 154 V HA 0.493 4.613 4.120 -0.000 0.000 0.300 154 V C 0.450 176.326 176.094 -0.363 0.000 1.034 154 V CA 1.246 63.437 62.300 -0.182 0.000 1.115 154 V CB 1.127 32.835 31.823 -0.192 0.000 0.934 154 V HN 1.907 nan 8.190 nan 0.000 0.485 155 S N 3.857 119.334 115.700 -0.371 0.000 2.569 155 S HA 0.440 4.910 4.470 -0.000 0.000 0.280 155 S C 0.689 175.193 174.600 -0.160 0.000 1.111 155 S CA 0.013 58.072 58.200 -0.234 0.000 0.887 155 S CB 1.896 65.070 63.200 -0.044 0.000 1.095 155 S HN 0.744 nan 8.310 nan 0.000 0.476 156 S N 1.670 117.452 115.700 0.137 0.000 2.383 156 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 156 S C 2.040 176.643 174.600 0.005 0.000 1.030 156 S CA 1.784 60.076 58.200 0.153 0.000 1.002 156 S CB -0.648 62.682 63.200 0.218 0.000 0.829 156 S HN 0.936 nan 8.310 nan 0.000 0.467 157 S N 1.783 117.489 115.700 0.010 0.000 2.402 157 S HA -0.001 4.469 4.470 -0.000 0.000 0.229 157 S C 1.776 176.359 174.600 -0.027 0.000 1.021 157 S CA 0.711 58.907 58.200 -0.006 0.000 0.974 157 S CB -0.534 62.673 63.200 0.012 0.000 0.800 157 S HN 0.372 nan 8.310 nan 0.000 0.484 158 L N 1.971 123.166 121.223 -0.048 0.000 1.994 158 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 158 L C 2.214 179.032 176.870 -0.086 0.000 1.071 158 L CA 1.612 56.413 54.840 -0.065 0.000 0.745 158 L CB -0.688 41.321 42.059 -0.084 0.000 0.892 158 L HN 0.297 nan 8.230 nan 0.000 0.431 159 L N -0.839 120.322 121.223 -0.103 0.000 2.083 159 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 159 L C 2.783 179.611 176.870 -0.070 0.000 1.083 159 L CA 1.289 56.055 54.840 -0.124 0.000 0.752 159 L CB -0.729 41.304 42.059 -0.044 0.000 0.899 159 L HN 0.299 nan 8.230 nan 0.000 0.433 160 R N 0.170 120.628 120.500 -0.070 0.000 2.075 160 R HA -0.186 4.153 4.340 -0.000 0.000 0.232 160 R C 2.252 178.596 176.300 0.073 0.000 1.126 160 R CA 1.429 57.512 56.100 -0.029 0.000 0.963 160 R CB -0.200 30.034 30.300 -0.110 0.000 0.858 160 R HN 0.248 nan 8.270 nan 0.000 0.435 161 E N 1.114 121.325 120.200 0.019 0.000 2.085 161 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 161 E C 1.916 178.519 176.600 0.005 0.000 0.994 161 E CA 1.440 57.853 56.400 0.023 0.000 0.801 161 E CB 0.062 29.764 29.700 0.003 0.000 0.743 161 E HN 0.165 nan 8.360 nan 0.000 0.453 162 R N -0.972 119.492 120.500 -0.060 0.000 2.083 162 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 162 R C 2.387 178.616 176.300 -0.118 0.000 1.137 162 R CA 1.817 57.837 56.100 -0.134 0.000 0.951 162 R CB -0.594 29.552 30.300 -0.256 0.000 0.851 162 R HN 0.373 nan 8.270 nan 0.000 0.434 163 Y N 0.663 120.983 120.300 0.032 0.000 2.242 163 Y HA -0.204 4.350 4.550 0.006 0.000 0.291 163 Y C 2.583 178.527 175.900 0.073 0.000 1.137 163 Y CA 1.155 59.298 58.100 0.072 0.000 1.181 163 Y CB -0.033 38.517 38.460 0.149 0.000 0.989 163 Y HN 0.028 nan 8.280 nan 0.000 0.527 164 K N 0.894 121.422 120.400 0.213 0.000 2.097 164 K HA -0.192 4.127 4.320 -0.000 0.000 0.206 164 K C 1.197 177.849 176.600 0.086 0.000 1.049 164 K CA 1.675 58.044 56.287 0.137 0.000 0.933 164 K CB -0.073 32.494 32.500 0.111 0.000 0.717 164 K HN 0.355 nan 8.250 nan 0.000 0.442 165 E N 0.548 120.784 120.200 0.059 0.000 2.512 165 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 165 E C -0.437 176.183 176.600 0.033 0.000 1.083 165 E CA 0.068 56.488 56.400 0.033 0.000 0.873 165 E CB 0.334 30.040 29.700 0.010 0.000 0.897 165 E HN 0.150 nan 8.360 nan 0.000 0.514 166 K N 0.448 120.885 120.400 0.061 0.000 3.192 166 K HA -0.180 4.140 4.320 -0.000 0.000 0.278 166 K C -0.485 176.136 176.600 0.036 0.000 1.164 166 K CA 0.864 57.192 56.287 0.068 0.000 0.816 166 K CB -1.714 30.817 32.500 0.050 0.000 1.256 166 K HN 0.211 nan 8.250 nan 0.000 0.497 167 K N 0.506 120.899 120.400 -0.012 0.000 2.090 167 K HA 0.282 4.601 4.320 -0.000 0.000 0.249 167 K C 0.713 177.246 176.600 -0.112 0.000 0.995 167 K CA -0.346 55.905 56.287 -0.060 0.000 0.914 167 K CB 1.064 33.508 32.500 -0.093 0.000 1.057 167 K HN 0.076 nan 8.250 nan 0.000 0.462 168 T N -0.803 113.693 114.554 -0.097 0.000 2.899 168 T HA 0.133 4.483 4.350 -0.000 0.000 0.284 168 T C 0.159 174.720 174.700 -0.233 0.000 1.004 168 T CA -0.613 61.417 62.100 -0.116 0.000 1.043 168 T CB 0.306 69.146 68.868 -0.047 0.000 1.013 168 T HN 0.631 nan 8.240 nan 0.000 0.518 169 C N 3.752 122.902 119.300 -0.250 0.000 2.742 169 C HA 0.430 4.890 4.460 -0.000 0.000 0.283 169 C C 0.758 175.680 174.990 -0.113 0.000 1.451 169 C CA -0.771 58.117 59.018 -0.217 0.000 1.785 169 C CB -1.753 25.798 27.740 -0.315 0.000 2.664 169 C HN 0.886 nan 8.230 nan 0.000 0.544 170 K N 0.584 120.899 120.400 -0.143 0.000 2.561 170 K HA -0.019 4.301 4.320 -0.000 0.000 0.280 170 K C 0.180 176.654 176.600 -0.210 0.000 0.975 170 K CA 0.870 56.980 56.287 -0.296 0.000 1.024 170 K CB 0.147 32.352 32.500 -0.491 0.000 0.883 170 K HN 0.488 nan 8.250 nan 0.000 0.496 171 Y N 0.139 120.491 120.300 0.086 0.000 4.929 171 Y HA -0.279 4.268 4.550 -0.004 0.000 0.253 171 Y C 0.500 176.542 175.900 0.237 0.000 0.946 171 Y CA 0.917 59.125 58.100 0.181 0.000 1.905 171 Y CB -1.950 36.573 38.460 0.105 0.000 1.400 171 Y HN 0.575 nan 8.280 nan 0.000 0.531 172 L N -0.678 120.636 121.223 0.151 0.000 2.749 172 L HA 0.360 4.700 4.340 -0.000 0.000 0.242 172 L C 0.592 177.323 176.870 -0.232 0.000 1.103 172 L CA 0.426 55.308 54.840 0.071 0.000 0.906 172 L CB 0.704 42.757 42.059 -0.010 0.000 1.228 172 L HN 0.214 nan 8.230 nan 0.000 0.517 173 L N -4.701 116.166 121.223 -0.594 0.000 2.568 173 L HA 0.691 5.031 4.340 -0.000 0.000 0.257 173 L C -2.914 173.453 176.870 -0.838 0.000 1.024 173 L CA -1.982 52.363 54.840 -0.826 0.000 0.854 173 L CB 1.342 43.285 42.059 -0.195 0.000 1.460 173 L HN -0.322 nan 8.230 nan 0.000 0.409 174 P HA 0.045 nan 4.420 nan 0.000 0.265 174 P C 0.160 177.404 177.300 -0.093 0.000 1.187 174 P CA 0.219 63.212 63.100 -0.179 0.000 0.766 174 P CB 0.756 32.424 31.700 -0.053 0.000 0.820 175 E N 3.234 123.419 120.200 -0.025 0.000 2.070 175 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 175 E C 1.400 178.000 176.600 0.000 0.000 1.004 175 E CA 1.908 58.297 56.400 -0.018 0.000 0.805 175 E CB -0.263 29.438 29.700 0.001 0.000 0.744 175 E HN 0.325 nan 8.360 nan 0.000 0.451 176 K N -0.616 119.786 120.400 0.004 0.000 2.103 176 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 176 K C 2.048 178.666 176.600 0.030 0.000 1.048 176 K CA 1.442 57.737 56.287 0.012 0.000 0.930 176 K CB -0.069 32.428 32.500 -0.006 0.000 0.716 176 K HN 0.065 nan 8.250 nan 0.000 0.444 177 V N 1.052 120.970 119.914 0.007 0.000 2.379 177 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 177 V C 2.433 178.584 176.094 0.095 0.000 1.044 177 V CA 1.883 64.201 62.300 0.031 0.000 1.036 177 V CB -0.518 31.301 31.823 -0.007 0.000 0.664 177 V HN 0.343 nan 8.190 nan 0.000 0.453 178 Q N 0.711 120.563 119.800 0.087 0.000 2.112 178 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 178 Q C 2.011 178.068 176.000 0.095 0.000 0.987 178 Q CA 2.609 58.498 55.803 0.144 0.000 0.858 178 Q CB -0.717 28.095 28.738 0.123 0.000 0.905 178 Q HN 0.398 nan 8.270 nan 0.000 0.420 179 V N 0.196 120.152 119.914 0.070 0.000 2.287 179 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 179 V C 2.100 178.218 176.094 0.041 0.000 1.053 179 V CA 2.143 64.472 62.300 0.048 0.000 1.027 179 V CB -0.886 30.962 31.823 0.041 0.000 0.646 179 V HN 0.561 nan 8.190 nan 0.000 0.447 180 Y N 0.286 120.559 120.300 -0.045 0.000 2.181 180 Y HA -0.232 4.317 4.550 -0.002 0.000 0.288 180 Y C 2.274 178.115 175.900 -0.098 0.000 1.146 180 Y CA 1.800 59.862 58.100 -0.063 0.000 1.164 180 Y CB -0.168 38.257 38.460 -0.058 0.000 0.982 180 Y HN 0.170 nan 8.280 nan 0.000 0.515 181 I N 0.056 120.648 120.570 0.036 0.000 2.163 181 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 181 I C 2.306 178.274 176.117 -0.248 0.000 1.085 181 I CA 1.562 62.757 61.300 -0.175 0.000 1.347 181 I CB -0.363 37.406 38.000 -0.385 0.000 1.044 181 I HN 0.273 nan 8.210 nan 0.000 0.408 182 E N 0.411 120.522 120.200 -0.148 0.000 2.072 182 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 182 E C 2.189 178.721 176.600 -0.113 0.000 0.985 182 E CA 0.981 57.333 56.400 -0.081 0.000 0.801 182 E CB -0.369 29.338 29.700 0.011 0.000 0.750 182 E HN 0.427 nan 8.360 nan 0.000 0.452 183 R N 0.966 121.382 120.500 -0.141 0.000 2.096 183 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 183 R C 1.139 177.303 176.300 -0.227 0.000 1.127 183 R CA 1.650 57.652 56.100 -0.162 0.000 0.968 183 R CB -0.047 30.157 30.300 -0.160 0.000 0.861 183 R HN 0.056 nan 8.270 nan 0.000 0.440 184 N N -0.954 117.544 118.700 -0.337 0.000 2.280 184 N HA 0.140 4.880 4.740 -0.000 0.000 0.192 184 N C 0.094 175.452 175.510 -0.254 0.000 1.109 184 N CA 0.605 53.443 53.050 -0.354 0.000 0.855 184 N CB 1.283 39.417 38.487 -0.589 0.000 0.974 184 N HN 0.406 nan 8.380 nan 0.000 0.482 185 G N 0.944 109.619 108.800 -0.208 0.000 2.246 185 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.273 185 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.273 185 G C -0.124 174.660 174.900 -0.192 0.000 1.055 185 G CA -0.038 44.968 45.100 -0.155 0.000 0.851 185 G HN 0.209 nan 8.290 nan 0.000 0.500 186 L N -1.186 119.867 121.223 -0.284 0.000 2.436 186 L HA 0.390 4.730 4.340 -0.000 0.000 0.265 186 L C 1.450 178.116 176.870 -0.340 0.000 1.168 186 L CA -0.690 53.873 54.840 -0.463 0.000 0.815 186 L CB 0.266 41.926 42.059 -0.665 0.000 1.109 186 L HN 0.364 nan 8.230 nan 0.000 0.462 187 Y N -0.386 119.888 120.300 -0.044 0.000 3.929 187 Y HA -0.230 4.324 4.550 0.008 0.000 0.225 187 Y C 1.021 176.954 175.900 0.055 0.000 1.200 187 Y CA 0.511 58.626 58.100 0.025 0.000 1.791 187 Y CB -2.337 36.167 38.460 0.074 0.000 1.561 187 Y HN 0.617 nan 8.280 nan 0.000 0.657 188 E N -1.130 119.123 120.200 0.089 0.000 2.463 188 E HA 0.240 4.590 4.350 -0.000 0.000 0.193 188 E C 0.585 177.220 176.600 0.058 0.000 1.041 188 E CA 0.415 56.861 56.400 0.077 0.000 0.879 188 E CB 0.464 30.181 29.700 0.028 0.000 0.997 188 E HN 0.315 nan 8.360 nan 0.000 0.478 189 S N 0.000 115.738 115.700 0.064 0.000 2.498 189 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 189 S CA 0.000 58.227 58.200 0.046 0.000 1.107 189 S CB 0.000 63.203 63.200 0.005 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517