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 1ukv_1_Y DATA FIRST_RESID 3 DATA SEQUENCE SEYDYLFKLL LIGNSGVGKS CLLLRFSDDT YTNDYISTIG VDFKIKTVEL DATA SEQUENCE DGKTVKLQIW DTAGQERFRT ITSSYYRGSH GIIIVYDVTD QESFNGVKMW DATA SEQUENCE LQEIDRYATS TVLKLLVGNK CDLKDKRVVE YDVAKEFADA NKMPFLETSA DATA SEQUENCE LDSTNVEDAF LTMARQIKES MSQQNLNETT QKKEDKGNVN LKGQSLXXXX DATA SEQUENCE XXXC 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.624 174.600 0.040 0.000 1.055 3 S CA 0.000 58.216 58.200 0.027 0.000 1.107 3 S CB 0.000 63.208 63.200 0.014 0.000 0.593 4 E N 0.545 120.735 120.200 -0.016 0.000 2.319 4 E HA 0.690 5.042 4.350 0.003 0.000 0.268 4 E C -0.789 175.792 176.600 -0.033 0.000 1.050 4 E CA -0.404 55.934 56.400 -0.104 0.000 0.878 4 E CB 0.453 30.067 29.700 -0.144 0.000 1.066 4 E HN 0.631 nan 8.360 nan 0.000 0.406 5 Y N -1.697 118.544 120.300 -0.098 0.000 2.615 5 Y HA 0.497 5.049 4.550 0.003 0.000 0.341 5 Y C -0.132 175.639 175.900 -0.214 0.000 1.089 5 Y CA -1.092 56.925 58.100 -0.138 0.000 1.049 5 Y CB 0.985 39.372 38.460 -0.121 0.000 1.296 5 Y HN 0.271 nan 8.280 nan 0.000 0.470 6 D N 0.168 120.479 120.400 -0.150 0.000 2.201 6 D HA 0.056 4.698 4.640 0.003 0.000 0.209 6 D C -0.610 175.337 176.300 -0.589 0.000 0.961 6 D CA 1.556 55.243 54.000 -0.521 0.000 0.861 6 D CB 0.240 40.591 40.800 -0.748 0.000 0.997 6 D HN 0.555 nan 8.370 nan 0.000 0.486 7 Y N -0.444 119.902 120.300 0.078 0.000 2.524 7 Y HA 0.457 5.009 4.550 0.003 0.000 0.347 7 Y C -0.721 174.957 175.900 -0.370 0.000 1.005 7 Y CA -1.391 56.631 58.100 -0.131 0.000 1.025 7 Y CB 2.161 40.335 38.460 -0.477 0.000 1.275 7 Y HN -0.273 nan 8.280 nan 0.000 0.460 8 L N 3.612 124.719 121.223 -0.193 0.000 2.343 8 L HA 0.639 4.980 4.340 0.003 0.000 0.278 8 L C -1.939 174.902 176.870 -0.048 0.000 0.996 8 L CA -0.548 54.075 54.840 -0.361 0.000 0.831 8 L CB 0.304 42.138 42.059 -0.375 0.000 1.232 8 L HN 0.549 nan 8.230 nan 0.000 0.413 9 F N 3.382 123.349 119.950 0.029 0.000 2.522 9 F HA 0.510 5.039 4.527 0.002 0.000 0.324 9 F C 0.072 176.033 175.800 0.268 0.000 1.077 9 F CA -1.145 56.947 58.000 0.153 0.000 0.944 9 F CB 2.004 41.058 39.000 0.090 0.000 1.175 9 F HN 0.359 nan 8.300 nan 0.000 0.468 10 K N 3.159 123.945 120.400 0.643 0.000 2.293 10 K HA 0.565 4.887 4.320 0.003 0.000 0.267 10 K C -1.776 174.939 176.600 0.191 0.000 1.010 10 K CA -0.537 55.912 56.287 0.270 0.000 0.875 10 K CB 0.865 33.368 32.500 0.005 0.000 1.106 10 K HN 0.462 nan 8.250 nan 0.000 0.450 11 L N 4.766 126.132 121.223 0.237 0.000 2.342 11 L HA 0.560 4.901 4.340 0.003 0.000 0.271 11 L C -0.681 176.282 176.870 0.154 0.000 1.008 11 L CA -0.618 54.328 54.840 0.175 0.000 0.818 11 L CB 1.677 43.877 42.059 0.235 0.000 1.296 11 L HN 0.568 nan 8.230 nan 0.000 0.427 12 L N 2.680 123.928 121.223 0.041 0.000 2.341 12 L HA 0.639 4.981 4.340 0.003 0.000 0.267 12 L C -0.917 176.010 176.870 0.093 0.000 1.009 12 L CA -0.724 54.108 54.840 -0.014 0.000 0.819 12 L CB 1.985 43.854 42.059 -0.317 0.000 1.323 12 L HN 0.340 nan 8.230 nan 0.000 0.425 13 L N 2.855 124.186 121.223 0.181 0.000 2.317 13 L HA 0.625 4.967 4.340 0.003 0.000 0.281 13 L C -0.829 176.088 176.870 0.078 0.000 1.024 13 L CA -0.449 54.466 54.840 0.124 0.000 0.810 13 L CB 2.067 44.216 42.059 0.150 0.000 1.240 13 L HN 0.408 nan 8.230 nan 0.000 0.427 14 I N 1.147 121.676 120.570 -0.069 0.000 3.006 14 I HA 0.928 5.099 4.170 0.003 0.000 0.306 14 I C -0.297 175.506 176.117 -0.524 0.000 1.250 14 I CA -0.075 61.034 61.300 -0.318 0.000 0.996 14 I CB 2.349 40.201 38.000 -0.247 0.000 1.261 14 I HN 0.597 nan 8.210 nan 0.000 0.442 15 G N 3.512 111.690 108.800 -1.038 0.000 2.361 15 G HA2 0.112 4.074 3.960 0.003 0.000 0.305 15 G HA3 0.112 4.074 3.960 0.003 0.000 0.305 15 G C -1.635 173.037 174.900 -0.381 0.000 1.367 15 G CA -1.098 43.536 45.100 -0.776 0.000 0.951 15 G HN 0.691 nan 8.290 nan 0.000 0.615 16 N N 0.144 118.926 118.700 0.136 0.000 2.381 16 N HA 0.386 5.128 4.740 0.003 0.000 0.241 16 N C 0.801 176.363 175.510 0.086 0.000 1.279 16 N CA 0.226 53.426 53.050 0.250 0.000 0.896 16 N CB 0.659 39.306 38.487 0.267 0.000 1.118 16 N HN 0.572 nan 8.380 nan 0.000 0.438 17 S N 0.100 115.842 115.700 0.071 0.000 2.552 17 S HA 0.334 4.805 4.470 0.003 0.000 0.289 17 S C 1.396 176.017 174.600 0.036 0.000 1.304 17 S CA 0.640 58.850 58.200 0.017 0.000 1.063 17 S CB 0.221 63.401 63.200 -0.032 0.000 0.848 17 S HN 0.778 nan 8.310 nan 0.000 0.499 18 G N 0.785 109.608 108.800 0.039 0.000 2.176 18 G HA2 -0.305 3.657 3.960 0.003 0.000 0.253 18 G HA3 -0.305 3.657 3.960 0.003 0.000 0.253 18 G C 0.768 175.706 174.900 0.064 0.000 0.979 18 G CA 0.360 45.493 45.100 0.056 0.000 0.641 18 G HN 1.343 nan 8.290 nan 0.000 0.530 19 V N -2.028 117.919 119.914 0.056 0.000 3.217 19 V HA 0.536 4.657 4.120 0.003 0.000 0.264 19 V C 1.882 177.997 176.094 0.034 0.000 1.135 19 V CA 1.707 64.037 62.300 0.050 0.000 1.142 19 V CB -0.138 31.718 31.823 0.054 0.000 0.754 19 V HN 2.279 nan 8.190 nan 0.000 0.484 20 G N 0.173 108.999 108.800 0.043 0.000 2.141 20 G HA2 -0.198 3.763 3.960 0.003 0.000 0.164 20 G HA3 -0.198 3.763 3.960 0.003 0.000 0.164 20 G C 0.523 175.441 174.900 0.029 0.000 1.009 20 G CA 0.271 45.399 45.100 0.046 0.000 0.677 20 G HN 0.475 nan 8.290 nan 0.000 0.508 21 K N 0.513 120.926 120.400 0.022 0.000 2.026 21 K HA -0.041 4.281 4.320 0.003 0.000 0.208 21 K C 2.617 179.242 176.600 0.040 0.000 1.048 21 K CA 1.746 58.053 56.287 0.033 0.000 0.929 21 K CB -0.241 32.266 32.500 0.013 0.000 0.713 21 K HN 0.304 nan 8.250 nan 0.000 0.439 22 S N 0.779 116.482 115.700 0.006 0.000 2.368 22 S HA -0.153 4.318 4.470 0.003 0.000 0.225 22 S C 2.222 176.705 174.600 -0.195 0.000 1.030 22 S CA 1.087 59.252 58.200 -0.057 0.000 0.999 22 S CB -0.351 62.847 63.200 -0.003 0.000 0.844 22 S HN 0.364 nan 8.310 nan 0.000 0.459 23 C N 1.283 120.444 119.300 -0.232 0.000 2.440 23 C HA 0.084 4.545 4.460 0.003 0.000 0.278 23 C C 2.486 177.485 174.990 0.015 0.000 1.295 23 C CA 0.304 59.207 59.018 -0.192 0.000 1.738 23 C CB -1.469 26.258 27.740 -0.021 0.000 1.987 23 C HN 0.527 nan 8.230 nan 0.000 0.492 24 L N 0.020 121.287 121.223 0.073 0.000 2.046 24 L HA -0.158 4.183 4.340 0.003 0.000 0.208 24 L C 2.538 179.545 176.870 0.230 0.000 1.077 24 L CA 1.051 55.998 54.840 0.177 0.000 0.747 24 L CB -0.621 41.550 42.059 0.187 0.000 0.896 24 L HN 0.303 nan 8.230 nan 0.000 0.432 25 L N -0.263 121.056 121.223 0.161 0.000 2.046 25 L HA -0.189 4.153 4.340 0.003 0.000 0.208 25 L C 2.262 179.134 176.870 0.003 0.000 1.077 25 L CA 1.712 56.595 54.840 0.072 0.000 0.747 25 L CB -0.437 41.663 42.059 0.068 0.000 0.896 25 L HN 0.114 nan 8.230 nan 0.000 0.432 26 L N -0.892 120.311 121.223 -0.033 0.000 2.141 26 L HA -0.178 4.164 4.340 0.003 0.000 0.209 26 L C 2.701 179.561 176.870 -0.016 0.000 1.094 26 L CA 1.140 55.942 54.840 -0.063 0.000 0.763 26 L CB -0.500 41.473 42.059 -0.143 0.000 0.908 26 L HN 0.285 nan 8.230 nan 0.000 0.437 27 R N 0.333 120.863 120.500 0.051 0.000 2.075 27 R HA -0.210 4.131 4.340 0.003 0.000 0.232 27 R C 2.153 178.506 176.300 0.089 0.000 1.126 27 R CA 1.655 57.808 56.100 0.089 0.000 0.963 27 R CB -0.836 29.546 30.300 0.137 0.000 0.858 27 R HN 0.239 nan 8.270 nan 0.000 0.435 28 F N 0.913 120.814 119.950 -0.082 0.000 2.146 28 F HA -0.065 4.464 4.527 0.002 0.000 0.298 28 F C 2.264 177.951 175.800 -0.188 0.000 1.096 28 F CA 1.785 59.681 58.000 -0.174 0.000 1.275 28 F CB -0.610 38.079 39.000 -0.518 0.000 1.008 28 F HN 0.219 nan 8.300 nan 0.000 0.480 29 S N -0.836 114.703 115.700 -0.268 0.000 2.362 29 S HA -0.086 4.385 4.470 0.003 0.000 0.221 29 S C 1.358 175.820 174.600 -0.230 0.000 1.032 29 S CA 1.291 59.298 58.200 -0.322 0.000 0.973 29 S CB -0.447 62.644 63.200 -0.182 0.000 0.849 29 S HN 0.389 nan 8.310 nan 0.000 0.465 30 D N 0.418 120.732 120.400 -0.143 0.000 2.398 30 D HA 0.203 4.844 4.640 0.003 0.000 0.210 30 D C -0.171 176.085 176.300 -0.073 0.000 1.094 30 D CA 0.309 54.248 54.000 -0.102 0.000 0.839 30 D CB -0.167 40.589 40.800 -0.074 0.000 0.963 30 D HN 0.307 nan 8.370 nan 0.000 0.506 31 D N 1.022 121.384 120.400 -0.064 0.000 2.708 31 D HA -0.153 4.489 4.640 0.003 0.000 0.236 31 D C -0.608 175.696 176.300 0.006 0.000 1.146 31 D CA 1.121 55.107 54.000 -0.023 0.000 0.662 31 D CB -1.066 39.711 40.800 -0.038 0.000 1.059 31 D HN 0.339 nan 8.370 nan 0.000 0.428 32 T N -2.247 112.318 114.554 0.018 0.000 2.916 32 T HA 0.665 5.017 4.350 0.003 0.000 0.292 32 T C -0.837 173.923 174.700 0.100 0.000 1.064 32 T CA -0.954 61.170 62.100 0.040 0.000 1.011 32 T CB 2.398 71.267 68.868 0.002 0.000 1.152 32 T HN 0.172 nan 8.240 nan 0.000 0.510 33 Y N 0.140 120.429 120.300 -0.018 0.000 2.399 33 Y HA 0.519 5.069 4.550 0.000 0.000 0.327 33 Y C -1.201 174.706 175.900 0.012 0.000 1.111 33 Y CA -0.483 57.604 58.100 -0.021 0.000 1.047 33 Y CB 2.080 40.531 38.460 -0.014 0.000 1.259 33 Y HN 0.928 nan 8.280 nan 0.000 0.434 34 T N 6.227 120.340 114.554 -0.735 0.000 2.758 34 T HA 0.302 4.653 4.350 0.003 0.000 0.285 34 T C -0.415 173.921 174.700 -0.607 0.000 0.981 34 T CA -0.795 61.051 62.100 -0.425 0.000 0.965 34 T CB 0.334 69.133 68.868 -0.115 0.000 0.927 34 T HN 0.553 nan 8.240 nan 0.000 0.448 35 N N 3.011 121.584 118.700 -0.212 0.000 2.441 35 N HA -0.017 4.724 4.740 0.003 0.000 0.251 35 N C 0.063 175.563 175.510 -0.017 0.000 1.242 35 N CA 0.410 53.452 53.050 -0.012 0.000 0.898 35 N CB 0.359 38.917 38.487 0.118 0.000 1.100 35 N HN 0.638 nan 8.380 nan 0.000 0.443 36 D N 0.875 121.305 120.400 0.049 0.000 2.686 36 D HA -0.275 4.366 4.640 0.003 0.000 0.235 36 D C -0.252 176.060 176.300 0.021 0.000 1.160 36 D CA 0.743 54.769 54.000 0.044 0.000 0.645 36 D CB -1.622 39.193 40.800 0.024 0.000 1.039 36 D HN 0.507 nan 8.370 nan 0.000 0.423 37 Y N 0.779 121.003 120.300 -0.126 0.000 2.805 37 Y HA 0.127 4.678 4.550 0.002 0.000 0.331 37 Y C 0.185 176.041 175.900 -0.074 0.000 1.241 37 Y CA 0.376 58.393 58.100 -0.139 0.000 1.546 37 Y CB 0.310 38.658 38.460 -0.187 0.000 1.248 37 Y HN 0.113 nan 8.280 nan 0.000 0.559 38 I N 6.224 126.375 120.570 -0.698 0.000 2.586 38 I HA 0.133 4.305 4.170 0.003 0.000 0.288 38 I C -0.863 174.838 176.117 -0.694 0.000 1.147 38 I CA -0.451 60.496 61.300 -0.587 0.000 1.047 38 I CB 1.490 39.333 38.000 -0.262 0.000 1.244 38 I HN 0.586 nan 8.210 nan 0.000 0.429 39 S N 3.001 118.305 115.700 -0.660 0.000 2.500 39 S HA 0.485 4.957 4.470 0.003 0.000 0.301 39 S C 1.146 175.625 174.600 -0.201 0.000 1.092 39 S CA -0.137 57.822 58.200 -0.402 0.000 1.030 39 S CB 1.369 64.371 63.200 -0.330 0.000 1.031 39 S HN 0.777 nan 8.310 nan 0.000 0.483 40 T N 2.796 117.269 114.554 -0.136 0.000 2.737 40 T HA 0.158 4.509 4.350 0.003 0.000 0.265 40 T C 0.832 175.495 174.700 -0.061 0.000 1.038 40 T CA 0.866 62.915 62.100 -0.085 0.000 1.144 40 T CB -0.439 68.389 68.868 -0.067 0.000 0.866 40 T HN 0.580 nan 8.240 nan 0.000 0.434 41 I N 2.371 122.907 120.570 -0.057 0.000 2.315 41 I HA 0.489 4.661 4.170 0.003 0.000 0.291 41 I C 1.044 177.145 176.117 -0.027 0.000 1.006 41 I CA -1.046 60.230 61.300 -0.039 0.000 1.265 41 I CB 1.215 39.191 38.000 -0.040 0.000 1.387 41 I HN 0.281 nan 8.210 nan 0.000 0.475 42 G N 5.354 114.146 108.800 -0.013 0.000 2.539 42 G HA2 0.379 4.341 3.960 0.003 0.000 0.258 42 G HA3 0.379 4.341 3.960 0.003 0.000 0.258 42 G C -0.060 174.843 174.900 0.006 0.000 1.202 42 G CA -0.423 44.687 45.100 0.017 0.000 0.851 42 G HN 0.367 nan 8.290 nan 0.000 0.556 43 V N 1.376 121.310 119.914 0.033 0.000 2.763 43 V HA 0.015 4.137 4.120 0.003 0.000 0.306 43 V C 1.103 177.170 176.094 -0.045 0.000 1.059 43 V CA 0.303 62.590 62.300 -0.021 0.000 1.138 43 V CB 1.382 33.206 31.823 0.002 0.000 0.940 43 V HN 0.919 nan 8.190 nan 0.000 0.489 44 D N 2.517 122.819 120.400 -0.164 0.000 2.628 44 D HA 0.164 4.805 4.640 0.003 0.000 0.258 44 D C 0.081 176.276 176.300 -0.175 0.000 1.165 44 D CA 0.903 54.797 54.000 -0.178 0.000 0.991 44 D CB 0.480 41.043 40.800 -0.395 0.000 1.104 44 D HN 0.454 nan 8.370 nan 0.000 0.438 45 F N -1.536 118.218 119.950 -0.326 0.000 2.686 45 F HA 0.663 5.192 4.527 0.003 0.000 0.311 45 F C -1.226 174.391 175.800 -0.305 0.000 1.128 45 F CA -1.217 56.511 58.000 -0.453 0.000 0.946 45 F CB 0.979 39.300 39.000 -1.132 0.000 1.336 45 F HN -0.412 nan 8.300 nan 0.000 0.457 46 K N 1.972 122.405 120.400 0.056 0.000 2.426 46 K HA 0.627 4.949 4.320 0.003 0.000 0.251 46 K C -1.408 175.235 176.600 0.072 0.000 0.941 46 K CA -0.490 55.807 56.287 0.016 0.000 0.808 46 K CB 2.975 35.444 32.500 -0.051 0.000 1.265 46 K HN 0.778 nan 8.250 nan 0.000 0.432 47 I N 1.848 122.442 120.570 0.040 0.000 2.378 47 I HA 0.342 4.513 4.170 0.003 0.000 0.291 47 I C -0.194 175.898 176.117 -0.043 0.000 0.992 47 I CA -0.615 60.690 61.300 0.009 0.000 1.154 47 I CB 1.613 39.623 38.000 0.016 0.000 1.315 47 I HN 0.289 nan 8.210 nan 0.000 0.448 48 K N 4.042 124.419 120.400 -0.038 0.000 2.468 48 K HA 0.526 4.847 4.320 0.003 0.000 0.252 48 K C -1.221 175.353 176.600 -0.043 0.000 0.932 48 K CA -0.460 55.773 56.287 -0.089 0.000 0.794 48 K CB 2.154 34.531 32.500 -0.204 0.000 1.241 48 K HN 0.486 nan 8.250 nan 0.000 0.428 49 T N 2.949 117.468 114.554 -0.058 0.000 2.771 49 T HA 0.401 4.753 4.350 0.003 0.000 0.281 49 T C -0.589 174.105 174.700 -0.010 0.000 0.982 49 T CA -0.666 61.416 62.100 -0.031 0.000 0.978 49 T CB 0.959 69.812 68.868 -0.026 0.000 0.930 49 T HN 0.414 nan 8.240 nan 0.000 0.447 50 V N 0.656 120.589 119.914 0.031 0.000 2.960 50 V HA 0.750 4.872 4.120 0.003 0.000 0.315 50 V C -0.679 175.446 176.094 0.052 0.000 1.087 50 V CA -1.137 61.198 62.300 0.057 0.000 0.982 50 V CB 2.160 34.065 31.823 0.138 0.000 1.039 50 V HN 0.575 nan 8.190 nan 0.000 0.437 51 E N 2.443 122.674 120.200 0.052 0.000 2.115 51 E HA 0.553 4.905 4.350 0.003 0.000 0.282 51 E C -1.242 175.400 176.600 0.070 0.000 0.987 51 E CA -0.314 56.115 56.400 0.047 0.000 0.797 51 E CB 1.761 31.480 29.700 0.032 0.000 1.086 51 E HN 0.668 nan 8.360 nan 0.000 0.397 52 L N 3.968 125.239 121.223 0.082 0.000 2.345 52 L HA 0.271 4.613 4.340 0.003 0.000 0.274 52 L C -0.697 176.231 176.870 0.098 0.000 0.999 52 L CA -0.179 54.723 54.840 0.103 0.000 0.849 52 L CB 0.664 42.806 42.059 0.139 0.000 1.220 52 L HN 0.357 nan 8.230 nan 0.000 0.422 53 D N 4.554 125.001 120.400 0.079 0.000 2.686 53 D HA -0.206 4.435 4.640 0.003 0.000 0.235 53 D C 1.165 177.504 176.300 0.066 0.000 1.160 53 D CA 1.532 55.574 54.000 0.070 0.000 0.645 53 D CB -1.024 39.822 40.800 0.077 0.000 1.039 53 D HN 1.142 nan 8.370 nan 0.000 0.423 54 G N -1.557 107.275 108.800 0.053 0.000 2.195 54 G HA2 -0.315 3.646 3.960 0.003 0.000 0.246 54 G HA3 -0.315 3.646 3.960 0.003 0.000 0.246 54 G C 0.298 175.217 174.900 0.032 0.000 0.984 54 G CA 0.499 45.622 45.100 0.038 0.000 0.633 54 G HN 0.363 nan 8.290 nan 0.000 0.525 55 K N 0.722 121.153 120.400 0.052 0.000 2.203 55 K HA 0.631 4.953 4.320 0.003 0.000 0.251 55 K C -0.388 176.217 176.600 0.009 0.000 0.944 55 K CA -0.418 55.882 56.287 0.022 0.000 0.829 55 K CB 1.550 34.112 32.500 0.102 0.000 1.125 55 K HN 0.069 nan 8.250 nan 0.000 0.430 56 T N 1.541 116.067 114.554 -0.046 0.000 2.727 56 T HA 0.278 4.630 4.350 0.003 0.000 0.298 56 T C -0.143 174.540 174.700 -0.028 0.000 0.942 56 T CA -0.471 61.617 62.100 -0.021 0.000 0.997 56 T CB 0.438 69.295 68.868 -0.018 0.000 0.917 56 T HN 0.108 nan 8.240 nan 0.000 0.487 57 V N 4.859 124.765 119.914 -0.014 0.000 2.357 57 V HA 0.391 4.512 4.120 0.003 0.000 0.284 57 V C 0.287 176.312 176.094 -0.115 0.000 1.018 57 V CA -0.967 61.278 62.300 -0.092 0.000 0.841 57 V CB 1.438 33.235 31.823 -0.044 0.000 0.991 57 V HN 0.704 nan 8.190 nan 0.000 0.437 58 K N 5.458 125.712 120.400 -0.243 0.000 2.227 58 K HA 0.641 4.963 4.320 0.003 0.000 0.280 58 K C -1.205 175.286 176.600 -0.182 0.000 1.041 58 K CA -0.471 55.662 56.287 -0.256 0.000 0.905 58 K CB 0.770 32.943 32.500 -0.544 0.000 1.068 58 K HN 0.617 nan 8.250 nan 0.000 0.470 59 L N 4.262 125.461 121.223 -0.039 0.000 2.333 59 L HA 0.341 4.683 4.340 0.003 0.000 0.280 59 L C -0.459 176.447 176.870 0.060 0.000 1.004 59 L CA -0.765 54.121 54.840 0.078 0.000 0.820 59 L CB 1.863 44.038 42.059 0.192 0.000 1.247 59 L HN 0.649 nan 8.230 nan 0.000 0.416 60 Q N 4.109 123.959 119.800 0.082 0.000 2.372 60 Q HA 0.553 4.894 4.340 0.003 0.000 0.259 60 Q C -1.240 174.837 176.000 0.129 0.000 0.993 60 Q CA -0.408 55.405 55.803 0.016 0.000 0.854 60 Q CB 1.247 29.935 28.738 -0.083 0.000 1.231 60 Q HN 0.583 nan 8.270 nan 0.000 0.462 61 I N 4.076 124.703 120.570 0.095 0.000 2.339 61 I HA 0.338 4.510 4.170 0.003 0.000 0.290 61 I C -0.860 175.354 176.117 0.162 0.000 0.994 61 I CA -0.740 60.679 61.300 0.198 0.000 1.191 61 I CB 0.743 38.847 38.000 0.173 0.000 1.343 61 I HN 0.556 nan 8.210 nan 0.000 0.458 62 W N 4.848 126.221 121.300 0.121 0.000 2.438 62 W HA 0.408 5.070 4.660 0.003 0.000 0.324 62 W C 0.147 176.805 176.519 0.232 0.000 1.119 62 W CA 0.043 57.497 57.345 0.181 0.000 1.221 62 W CB 0.752 30.226 29.460 0.023 0.000 1.253 62 W HN 0.340 nan 8.180 nan 0.000 0.555 63 D N -0.536 120.141 120.400 0.461 0.000 2.414 63 D HA 0.252 4.894 4.640 0.003 0.000 0.241 63 D C 1.106 177.569 176.300 0.271 0.000 1.008 63 D CA -0.443 53.745 54.000 0.313 0.000 1.001 63 D CB 1.713 42.610 40.800 0.161 0.000 1.277 63 D HN 0.358 nan 8.370 nan 0.000 0.538 64 T N -0.896 113.686 114.554 0.047 0.000 3.081 64 T HA 0.288 4.640 4.350 0.003 0.000 0.255 64 T C 1.256 175.884 174.700 -0.121 0.000 1.113 64 T CA 0.660 62.636 62.100 -0.206 0.000 1.082 64 T CB -0.244 68.476 68.868 -0.247 0.000 0.939 64 T HN 0.792 nan 8.240 nan 0.000 0.506 65 A N 0.617 123.428 122.820 -0.014 0.000 2.798 65 A HA 0.068 4.390 4.320 0.003 0.000 0.282 65 A C 1.891 179.464 177.584 -0.018 0.000 1.464 65 A CA 1.273 53.311 52.037 0.000 0.000 0.844 65 A CB -2.338 16.672 19.000 0.017 0.000 1.006 65 A HN 2.147 nan 8.150 nan 0.000 0.577 66 G N -2.415 106.366 108.800 -0.032 0.000 2.184 66 G HA2 -0.387 3.575 3.960 0.003 0.000 0.264 66 G HA3 -0.387 3.575 3.960 0.003 0.000 0.264 66 G C 0.626 175.502 174.900 -0.039 0.000 0.975 66 G CA 1.200 46.281 45.100 -0.033 0.000 0.642 66 G HN 1.100 nan 8.290 nan 0.000 0.536 67 Q N 0.011 119.777 119.800 -0.057 0.000 2.437 67 Q HA -0.054 4.287 4.340 0.003 0.000 0.210 67 Q C 2.335 178.342 176.000 0.012 0.000 0.972 67 Q CA 1.246 57.032 55.803 -0.029 0.000 0.903 67 Q CB -0.069 28.619 28.738 -0.084 0.000 0.967 67 Q HN 0.853 nan 8.270 nan 0.000 0.486 68 E N 0.985 121.180 120.200 -0.008 0.000 2.482 68 E HA -0.170 4.182 4.350 0.003 0.000 0.196 68 E C 1.541 178.187 176.600 0.076 0.000 1.047 68 E CA 0.337 56.810 56.400 0.121 0.000 0.869 68 E CB -0.094 29.623 29.700 0.028 0.000 0.836 68 E HN 0.272 nan 8.360 nan 0.000 0.520 69 R N 0.240 120.686 120.500 -0.090 0.000 2.112 69 R HA -0.130 4.212 4.340 0.003 0.000 0.242 69 R C 0.739 176.709 176.300 -0.550 0.000 1.137 69 R CA 1.953 57.829 56.100 -0.374 0.000 0.944 69 R CB -0.196 29.773 30.300 -0.552 0.000 0.857 69 R HN 0.206 nan 8.270 nan 0.000 0.435 70 F N 0.147 120.147 119.950 0.083 0.000 2.850 70 F HA 0.398 4.927 4.527 0.003 0.000 0.306 70 F C -0.097 175.747 175.800 0.073 0.000 1.162 70 F CA -0.633 57.406 58.000 0.065 0.000 1.327 70 F CB 0.580 39.605 39.000 0.043 0.000 0.953 70 F HN -0.051 nan 8.300 nan 0.000 0.507 71 R N 0.609 121.226 120.500 0.194 0.000 3.205 71 R HA -0.170 4.172 4.340 0.003 0.000 0.249 71 R C -0.059 176.351 176.300 0.184 0.000 0.937 71 R CA 0.883 57.102 56.100 0.197 0.000 0.641 71 R CB -2.313 28.022 30.300 0.058 0.000 1.114 71 R HN 0.409 nan 8.270 nan 0.000 0.451 72 T N -2.639 112.022 114.554 0.179 0.000 3.393 72 T HA 0.386 4.738 4.350 0.003 0.000 0.255 72 T C 0.613 175.365 174.700 0.087 0.000 1.008 72 T CA -0.657 61.522 62.100 0.132 0.000 1.053 72 T CB 0.193 69.140 68.868 0.131 0.000 1.120 72 T HN 0.196 nan 8.240 nan 0.000 0.538 73 I N 3.782 124.418 120.570 0.110 0.000 2.618 73 I HA 0.098 4.270 4.170 0.003 0.000 0.284 73 I C 1.077 177.185 176.117 -0.015 0.000 1.146 73 I CA -0.143 61.154 61.300 -0.004 0.000 1.425 73 I CB 0.683 38.699 38.000 0.025 0.000 1.383 73 I HN 0.490 nan 8.210 nan 0.000 0.562 74 T N 1.839 116.352 114.554 -0.068 0.000 2.853 74 T HA 0.030 4.381 4.350 0.003 0.000 0.298 74 T C 1.360 176.014 174.700 -0.076 0.000 0.978 74 T CA -0.376 61.695 62.100 -0.049 0.000 1.152 74 T CB 0.857 69.709 68.868 -0.026 0.000 0.914 74 T HN 0.767 nan 8.240 nan 0.000 0.539 75 S N 2.600 118.201 115.700 -0.164 0.000 2.420 75 S HA -0.229 4.243 4.470 0.003 0.000 0.237 75 S C 2.135 176.703 174.600 -0.054 0.000 1.023 75 S CA 1.148 59.159 58.200 -0.315 0.000 0.991 75 S CB -1.114 61.739 63.200 -0.578 0.000 0.792 75 S HN 1.000 nan 8.310 nan 0.000 0.488 76 S N 0.217 115.890 115.700 -0.044 0.000 2.469 76 S HA -0.159 4.313 4.470 0.003 0.000 0.238 76 S C 1.560 176.103 174.600 -0.095 0.000 0.998 76 S CA 0.736 58.909 58.200 -0.045 0.000 0.957 76 S CB -1.071 62.105 63.200 -0.039 0.000 0.764 76 S HN 0.592 nan 8.310 nan 0.000 0.514 77 Y N 2.017 122.147 120.300 -0.284 0.000 2.241 77 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 77 Y C 1.522 177.097 175.900 -0.543 0.000 1.166 77 Y CA 1.236 59.048 58.100 -0.479 0.000 1.203 77 Y CB -0.678 37.435 38.460 -0.579 0.000 0.977 77 Y HN 0.382 nan 8.280 nan 0.000 0.529 78 Y N -0.144 120.046 120.300 -0.184 0.000 2.523 78 Y HA 0.100 4.652 4.550 0.003 0.000 0.279 78 Y C 0.892 176.643 175.900 -0.249 0.000 1.139 78 Y CA -0.283 57.683 58.100 -0.224 0.000 1.296 78 Y CB -0.160 38.279 38.460 -0.035 0.000 1.045 78 Y HN -0.292 nan 8.280 nan 0.000 0.538 79 R N 1.016 121.441 120.500 -0.125 0.000 2.537 79 R HA 0.030 4.372 4.340 0.003 0.000 0.281 79 R C 1.322 177.485 176.300 -0.227 0.000 0.988 79 R CA 0.718 56.734 56.100 -0.140 0.000 1.077 79 R CB -0.616 29.603 30.300 -0.135 0.000 0.932 79 R HN 0.605 nan 8.270 nan 0.000 0.409 80 G N 1.703 110.394 108.800 -0.181 0.000 2.166 80 G HA2 -0.347 3.614 3.960 0.003 0.000 0.260 80 G HA3 -0.347 3.614 3.960 0.003 0.000 0.260 80 G C 0.201 174.829 174.900 -0.453 0.000 0.986 80 G CA 0.790 45.738 45.100 -0.253 0.000 0.683 80 G HN 0.787 nan 8.290 nan 0.000 0.527 81 S N -1.221 114.258 115.700 -0.369 0.000 2.565 81 S HA 0.557 5.029 4.470 0.003 0.000 0.276 81 S C 0.764 175.131 174.600 -0.388 0.000 1.326 81 S CA 0.446 58.414 58.200 -0.385 0.000 1.045 81 S CB 1.077 64.129 63.200 -0.247 0.000 0.918 81 S HN 0.454 nan 8.310 nan 0.000 0.505 82 H N 1.769 120.804 119.070 -0.058 0.000 2.604 82 H HA 0.428 4.986 4.556 0.003 0.000 0.273 82 H C 1.085 176.343 175.328 -0.117 0.000 0.971 82 H CA 0.280 56.264 56.048 -0.107 0.000 1.249 82 H CB 0.607 30.265 29.762 -0.173 0.000 1.449 82 H HN 0.824 nan 8.280 nan 0.000 0.512 83 G N 0.177 108.991 108.800 0.023 0.000 2.706 83 G HA2 0.564 4.526 3.960 0.003 0.000 0.297 83 G HA3 0.564 4.526 3.960 0.003 0.000 0.297 83 G C -1.514 173.395 174.900 0.014 0.000 1.403 83 G CA -0.601 44.502 45.100 0.004 0.000 0.954 83 G HN 0.076 nan 8.290 nan 0.000 0.500 84 I N 1.539 122.121 120.570 0.020 0.000 2.499 84 I HA 0.372 4.544 4.170 0.003 0.000 0.288 84 I C -0.575 175.556 176.117 0.024 0.000 1.048 84 I CA -0.686 60.636 61.300 0.036 0.000 1.062 84 I CB 2.348 40.400 38.000 0.085 0.000 1.238 84 I HN 0.229 nan 8.210 nan 0.000 0.426 85 I N 6.913 127.484 120.570 0.003 0.000 2.297 85 I HA 0.362 4.533 4.170 0.003 0.000 0.291 85 I C -0.170 175.942 176.117 -0.008 0.000 1.033 85 I CA -0.394 60.883 61.300 -0.040 0.000 1.253 85 I CB 0.917 38.824 38.000 -0.155 0.000 1.396 85 I HN 0.356 nan 8.210 nan 0.000 0.476 86 I N 7.280 127.871 120.570 0.035 0.000 2.325 86 I HA 0.285 4.456 4.170 0.003 0.000 0.291 86 I C -0.238 175.929 176.117 0.083 0.000 1.019 86 I CA -0.567 60.767 61.300 0.056 0.000 1.302 86 I CB 1.134 39.216 38.000 0.138 0.000 1.401 86 I HN 0.216 nan 8.210 nan 0.000 0.485 87 V N 7.186 127.116 119.914 0.028 0.000 2.581 87 V HA 0.480 4.601 4.120 0.003 0.000 0.303 87 V C -0.571 175.605 176.094 0.136 0.000 1.041 87 V CA -0.679 61.646 62.300 0.042 0.000 0.907 87 V CB 1.477 33.280 31.823 -0.033 0.000 0.994 87 V HN 0.656 nan 8.190 nan 0.000 0.442 88 Y N 0.581 120.937 120.300 0.093 0.000 2.665 88 Y HA 0.836 5.388 4.550 0.004 0.000 0.336 88 Y C -0.935 175.034 175.900 0.115 0.000 1.085 88 Y CA -1.515 56.657 58.100 0.120 0.000 1.096 88 Y CB 1.565 40.132 38.460 0.179 0.000 1.301 88 Y HN 0.523 nan 8.280 nan 0.000 0.493 89 D N 1.118 121.603 120.400 0.140 0.000 2.349 89 D HA 0.189 4.831 4.640 0.003 0.000 0.232 89 D C 0.906 177.303 176.300 0.161 0.000 1.071 89 D CA -0.583 53.446 54.000 0.048 0.000 0.832 89 D CB 2.057 42.914 40.800 0.097 0.000 1.086 89 D HN 0.748 nan 8.370 nan 0.000 0.504 90 V N 2.214 122.149 119.914 0.036 0.000 2.982 90 V HA -0.125 3.997 4.120 0.003 0.000 0.265 90 V C 1.465 177.639 176.094 0.134 0.000 1.122 90 V CA 2.185 64.582 62.300 0.161 0.000 1.143 90 V CB -1.429 30.446 31.823 0.087 0.000 0.726 90 V HN 0.702 nan 8.190 nan 0.000 0.507 91 T N -3.679 110.935 114.554 0.100 0.000 3.086 91 T HA 0.158 4.509 4.350 0.003 0.000 0.250 91 T C 0.469 175.222 174.700 0.090 0.000 1.074 91 T CA 0.415 62.562 62.100 0.078 0.000 0.988 91 T CB -0.135 68.766 68.868 0.056 0.000 0.988 91 T HN 0.544 nan 8.240 nan 0.000 0.530 92 D N 0.974 121.452 120.400 0.131 0.000 2.440 92 D HA 0.246 4.888 4.640 0.003 0.000 0.252 92 D C 0.894 177.285 176.300 0.152 0.000 1.180 92 D CA -0.363 53.712 54.000 0.126 0.000 0.894 92 D CB 1.983 42.861 40.800 0.129 0.000 1.111 92 D HN 0.039 nan 8.370 nan 0.000 0.544 93 Q N 2.563 122.424 119.800 0.103 0.000 2.096 93 Q HA -0.215 4.127 4.340 0.003 0.000 0.204 93 Q C 1.421 177.486 176.000 0.109 0.000 0.982 93 Q CA 1.879 57.739 55.803 0.095 0.000 0.850 93 Q CB 0.103 28.871 28.738 0.049 0.000 0.901 93 Q HN 0.456 nan 8.270 nan 0.000 0.422 94 E N -0.406 119.843 120.200 0.083 0.000 2.110 94 E HA -0.148 4.204 4.350 0.003 0.000 0.193 94 E C 1.846 178.493 176.600 0.078 0.000 0.988 94 E CA 1.554 57.990 56.400 0.061 0.000 0.804 94 E CB -0.482 29.249 29.700 0.052 0.000 0.745 94 E HN 0.471 nan 8.360 nan 0.000 0.458 95 S N -0.802 114.981 115.700 0.138 0.000 2.402 95 S HA -0.147 4.325 4.470 0.003 0.000 0.229 95 S C 2.046 176.748 174.600 0.170 0.000 1.021 95 S CA 0.902 59.215 58.200 0.189 0.000 0.974 95 S CB -0.696 62.647 63.200 0.239 0.000 0.800 95 S HN 0.373 nan 8.310 nan 0.000 0.484 96 F N 3.539 123.459 119.950 -0.051 0.000 2.163 96 F HA 0.083 4.611 4.527 0.003 0.000 0.297 96 F C 1.947 177.535 175.800 -0.354 0.000 1.094 96 F CA 1.409 59.163 58.000 -0.410 0.000 1.290 96 F CB -0.629 38.005 39.000 -0.609 0.000 1.017 96 F HN 0.132 nan 8.300 nan 0.000 0.483 97 N N 0.753 119.306 118.700 -0.246 0.000 2.205 97 N HA -0.135 4.607 4.740 0.003 0.000 0.186 97 N C 2.094 177.436 175.510 -0.280 0.000 1.015 97 N CA 1.344 54.219 53.050 -0.293 0.000 0.862 97 N CB -1.244 37.182 38.487 -0.103 0.000 0.986 97 N HN 0.471 nan 8.380 nan 0.000 0.429 98 G N 0.418 109.128 108.800 -0.150 0.000 2.471 98 G HA2 -0.133 3.829 3.960 0.003 0.000 0.219 98 G HA3 -0.133 3.829 3.960 0.003 0.000 0.219 98 G C 1.615 176.490 174.900 -0.042 0.000 1.125 98 G CA 0.403 45.454 45.100 -0.081 0.000 0.775 98 G HN 0.194 nan 8.290 nan 0.000 0.548 99 V N 0.657 120.503 119.914 -0.115 0.000 2.392 99 V HA -0.209 3.913 4.120 0.003 0.000 0.249 99 V C 2.684 178.791 176.094 0.022 0.000 1.059 99 V CA 2.231 64.529 62.300 -0.004 0.000 1.051 99 V CB -0.369 31.261 31.823 -0.321 0.000 0.658 99 V HN 0.471 nan 8.190 nan 0.000 0.455 100 K N -0.239 120.097 120.400 -0.106 0.000 2.032 100 K HA -0.243 4.079 4.320 0.003 0.000 0.209 100 K C 2.270 178.847 176.600 -0.039 0.000 1.048 100 K CA 1.966 58.259 56.287 0.010 0.000 0.927 100 K CB -0.241 32.235 32.500 -0.039 0.000 0.712 100 K HN 0.360 nan 8.250 nan 0.000 0.441 101 M N -0.019 119.490 119.600 -0.153 0.000 2.117 101 M HA -0.167 4.314 4.480 0.003 0.000 0.262 101 M C 1.459 177.618 176.300 -0.236 0.000 1.065 101 M CA 1.747 56.891 55.300 -0.261 0.000 1.114 101 M CB -0.833 31.507 32.600 -0.433 0.000 1.361 101 M HN 0.298 nan 8.290 nan 0.000 0.408 102 W N 0.808 122.129 121.300 0.035 0.000 2.363 102 W HA -0.172 4.489 4.660 0.003 0.000 0.296 102 W C 2.299 178.859 176.519 0.068 0.000 1.212 102 W CA 0.613 58.006 57.345 0.080 0.000 1.260 102 W CB -0.611 28.906 29.460 0.096 0.000 1.131 102 W HN 0.206 nan 8.180 nan 0.000 0.530 103 L N -0.012 121.347 121.223 0.226 0.000 2.083 103 L HA -0.259 4.083 4.340 0.003 0.000 0.209 103 L C 2.467 179.365 176.870 0.046 0.000 1.083 103 L CA 1.353 56.271 54.840 0.131 0.000 0.752 103 L CB -0.829 41.287 42.059 0.095 0.000 0.899 103 L HN 0.099 nan 8.230 nan 0.000 0.433 104 Q N -0.562 119.239 119.800 0.002 0.000 2.119 104 Q HA -0.188 4.154 4.340 0.003 0.000 0.201 104 Q C 2.169 178.117 176.000 -0.086 0.000 0.972 104 Q CA 1.117 56.883 55.803 -0.061 0.000 0.847 104 Q CB 0.034 28.720 28.738 -0.086 0.000 0.903 104 Q HN 0.414 nan 8.270 nan 0.000 0.433 105 E N 0.651 120.843 120.200 -0.014 0.000 2.077 105 E HA -0.155 4.196 4.350 0.003 0.000 0.193 105 E C 2.022 178.557 176.600 -0.109 0.000 0.989 105 E CA 0.914 57.322 56.400 0.012 0.000 0.800 105 E CB -0.149 29.740 29.700 0.314 0.000 0.746 105 E HN 0.433 nan 8.360 nan 0.000 0.452 106 I N 1.643 122.205 120.570 -0.013 0.000 2.226 106 I HA -0.259 3.913 4.170 0.003 0.000 0.245 106 I C 1.901 177.938 176.117 -0.135 0.000 1.100 106 I CA 1.125 62.376 61.300 -0.083 0.000 1.374 106 I CB -0.244 37.808 38.000 0.086 0.000 1.057 106 I HN -0.059 nan 8.210 nan 0.000 0.413 107 D N 0.423 120.758 120.400 -0.108 0.000 2.149 107 D HA -0.205 4.437 4.640 0.003 0.000 0.198 107 D C 2.210 178.396 176.300 -0.190 0.000 0.990 107 D CA 1.107 55.034 54.000 -0.121 0.000 0.839 107 D CB -0.235 40.503 40.800 -0.103 0.000 0.948 107 D HN 0.284 nan 8.370 nan 0.000 0.460 108 R N -0.852 119.464 120.500 -0.306 0.000 2.075 108 R HA -0.083 4.258 4.340 0.003 0.000 0.226 108 R C 1.718 177.722 176.300 -0.494 0.000 1.114 108 R CA 1.042 56.856 56.100 -0.478 0.000 0.972 108 R CB -0.021 29.823 30.300 -0.759 0.000 0.869 108 R HN 0.277 nan 8.270 nan 0.000 0.437 109 Y N -0.679 119.445 120.300 -0.293 0.000 2.524 109 Y HA 0.394 4.946 4.550 0.003 0.000 0.270 109 Y C 0.959 176.722 175.900 -0.228 0.000 1.094 109 Y CA -0.325 57.593 58.100 -0.304 0.000 1.276 109 Y CB 0.486 38.612 38.460 -0.555 0.000 1.130 109 Y HN 0.104 nan 8.280 nan 0.000 0.536 110 A N 0.626 123.384 122.820 -0.103 0.000 2.252 110 A HA 0.443 4.765 4.320 0.003 0.000 0.305 110 A C 0.417 177.986 177.584 -0.025 0.000 1.097 110 A CA -0.199 51.827 52.037 -0.018 0.000 0.849 110 A CB -0.140 18.868 19.000 0.013 0.000 1.142 110 A HN 0.231 nan 8.150 nan 0.000 0.499 111 T N -0.945 113.600 114.554 -0.015 0.000 2.903 111 T HA 0.242 4.594 4.350 0.003 0.000 0.314 111 T C 1.275 175.960 174.700 -0.025 0.000 1.078 111 T CA 0.233 62.322 62.100 -0.019 0.000 1.114 111 T CB 0.666 69.525 68.868 -0.014 0.000 0.987 111 T HN 1.356 nan 8.240 nan 0.000 0.548 112 S N 0.484 116.167 115.700 -0.027 0.000 2.474 112 S HA -0.115 4.356 4.470 0.003 0.000 0.235 112 S C 1.741 176.325 174.600 -0.027 0.000 0.997 112 S CA 0.906 59.087 58.200 -0.031 0.000 0.949 112 S CB -1.186 61.995 63.200 -0.032 0.000 0.766 112 S HN 1.027 nan 8.310 nan 0.000 0.517 113 T N -0.890 113.651 114.554 -0.022 0.000 3.122 113 T HA 0.336 4.687 4.350 0.003 0.000 0.250 113 T C 0.438 175.124 174.700 -0.024 0.000 1.067 113 T CA -0.190 61.896 62.100 -0.023 0.000 0.966 113 T CB -0.376 68.480 68.868 -0.020 0.000 1.002 113 T HN 0.220 nan 8.240 nan 0.000 0.542 114 V N 3.006 122.909 119.914 -0.018 0.000 2.763 114 V HA 0.206 4.328 4.120 0.003 0.000 0.306 114 V C 0.177 176.259 176.094 -0.020 0.000 1.059 114 V CA -0.556 61.735 62.300 -0.015 0.000 1.138 114 V CB 0.138 31.959 31.823 -0.003 0.000 0.940 114 V HN 0.371 nan 8.190 nan 0.000 0.489 115 L N 6.679 127.884 121.223 -0.030 0.000 2.375 115 L HA 0.539 4.880 4.340 0.003 0.000 0.271 115 L C 0.176 177.040 176.870 -0.010 0.000 1.107 115 L CA 0.128 54.948 54.840 -0.033 0.000 0.806 115 L CB 1.222 43.244 42.059 -0.062 0.000 1.146 115 L HN 0.709 nan 8.230 nan 0.000 0.447 116 K N 2.461 122.859 120.400 -0.003 0.000 2.426 116 K HA 0.702 5.023 4.320 0.003 0.000 0.251 116 K C -1.468 175.144 176.600 0.020 0.000 0.941 116 K CA -0.805 55.492 56.287 0.018 0.000 0.808 116 K CB 2.944 35.463 32.500 0.032 0.000 1.265 116 K HN 0.249 nan 8.250 nan 0.000 0.432 117 L N 2.548 123.788 121.223 0.028 0.000 2.431 117 L HA 0.505 4.847 4.340 0.003 0.000 0.266 117 L C -1.937 174.986 176.870 0.089 0.000 0.978 117 L CA -0.873 53.989 54.840 0.037 0.000 0.822 117 L CB 1.778 43.820 42.059 -0.029 0.000 1.310 117 L HN 0.596 nan 8.230 nan 0.000 0.409 118 L N 5.512 126.845 121.223 0.183 0.000 2.275 118 L HA 0.742 5.084 4.340 0.003 0.000 0.288 118 L C -1.169 175.910 176.870 0.349 0.000 1.046 118 L CA -0.100 54.926 54.840 0.310 0.000 0.805 118 L CB 1.596 43.901 42.059 0.411 0.000 1.193 118 L HN 0.465 nan 8.230 nan 0.000 0.426 119 V N 4.559 124.613 119.914 0.234 0.000 2.444 119 V HA 0.639 4.760 4.120 0.003 0.000 0.294 119 V C 0.413 176.445 176.094 -0.103 0.000 1.022 119 V CA -0.457 61.870 62.300 0.045 0.000 0.850 119 V CB 1.582 33.343 31.823 -0.104 0.000 0.992 119 V HN 0.896 nan 8.190 nan 0.000 0.426 120 G N 3.084 111.756 108.800 -0.213 0.000 2.428 120 G HA2 0.421 4.382 3.960 0.003 0.000 0.320 120 G HA3 0.421 4.382 3.960 0.003 0.000 0.320 120 G C -0.419 174.239 174.900 -0.403 0.000 1.098 120 G CA -0.323 44.309 45.100 -0.781 0.000 0.984 120 G HN 0.614 nan 8.290 nan 0.000 0.444 121 N N 1.181 119.665 118.700 -0.362 0.000 2.447 121 N HA 0.317 5.058 4.740 0.003 0.000 0.271 121 N C 0.666 176.104 175.510 -0.120 0.000 1.226 121 N CA -0.537 52.405 53.050 -0.180 0.000 0.980 121 N CB 0.535 38.949 38.487 -0.121 0.000 1.206 121 N HN 0.500 nan 8.380 nan 0.000 0.558 122 K N -0.682 119.671 120.400 -0.079 0.000 3.192 122 K HA -0.183 4.139 4.320 0.003 0.000 0.278 122 K C 0.835 177.408 176.600 -0.045 0.000 1.164 122 K CA 0.757 57.013 56.287 -0.052 0.000 0.816 122 K CB -2.672 29.818 32.500 -0.017 0.000 1.256 122 K HN 0.699 nan 8.250 nan 0.000 0.497 123 C N -0.406 118.859 119.300 -0.058 0.000 2.466 123 C HA -0.060 4.402 4.460 0.003 0.000 0.283 123 C C 2.043 177.012 174.990 -0.034 0.000 1.472 123 C CA 0.737 59.733 59.018 -0.036 0.000 1.765 123 C CB -0.585 27.130 27.740 -0.041 0.000 1.724 123 C HN 0.583 nan 8.230 nan 0.000 0.560 124 D N 1.370 121.740 120.400 -0.050 0.000 2.269 124 D HA -0.085 4.556 4.640 0.003 0.000 0.208 124 D C 0.960 177.243 176.300 -0.028 0.000 0.963 124 D CA 0.514 54.485 54.000 -0.048 0.000 0.864 124 D CB -0.427 40.327 40.800 -0.078 0.000 0.936 124 D HN 0.572 nan 8.370 nan 0.000 0.505 125 L N 1.345 122.558 121.223 -0.017 0.000 2.437 125 L HA 0.170 4.512 4.340 0.003 0.000 0.243 125 L C 1.564 178.437 176.870 0.005 0.000 1.346 125 L CA -0.309 54.530 54.840 -0.001 0.000 1.233 125 L CB 0.106 42.170 42.059 0.008 0.000 1.436 125 L HN -0.180 nan 8.230 nan 0.000 0.416 126 K N 0.032 120.433 120.400 0.001 0.000 2.097 126 K HA -0.158 4.164 4.320 0.003 0.000 0.206 126 K C 1.063 177.670 176.600 0.011 0.000 1.049 126 K CA 1.276 57.566 56.287 0.006 0.000 0.933 126 K CB 0.136 32.636 32.500 0.000 0.000 0.717 126 K HN 0.466 nan 8.250 nan 0.000 0.442 127 D N 0.808 121.214 120.400 0.010 0.000 2.178 127 D HA -0.091 4.550 4.640 0.003 0.000 0.202 127 D C 1.228 177.538 176.300 0.016 0.000 0.974 127 D CA 1.190 55.197 54.000 0.012 0.000 0.841 127 D CB 0.098 40.905 40.800 0.011 0.000 0.953 127 D HN 0.010 nan 8.370 nan 0.000 0.478 128 K N 0.178 120.590 120.400 0.019 0.000 2.374 128 K HA 0.099 4.420 4.320 0.003 0.000 0.196 128 K C 0.587 177.206 176.600 0.030 0.000 1.023 128 K CA -0.228 56.074 56.287 0.025 0.000 1.103 128 K CB 0.370 32.886 32.500 0.027 0.000 0.848 128 K HN -0.011 nan 8.250 nan 0.000 0.528 129 R N 1.195 121.714 120.500 0.030 0.000 2.538 129 R HA -0.012 4.330 4.340 0.003 0.000 0.282 129 R C 0.616 176.936 176.300 0.034 0.000 1.009 129 R CA 0.433 56.557 56.100 0.040 0.000 1.063 129 R CB 0.521 30.846 30.300 0.043 0.000 0.945 129 R HN 0.069 nan 8.270 nan 0.000 0.414 130 V N 1.575 121.511 119.914 0.036 0.000 3.480 130 V HA 0.205 4.326 4.120 0.003 0.000 0.263 130 V C 0.120 176.203 176.094 -0.019 0.000 1.442 130 V CA -0.195 62.114 62.300 0.014 0.000 1.053 130 V CB 0.774 32.608 31.823 0.019 0.000 0.846 130 V HN 0.344 nan 8.190 nan 0.000 0.440 131 V N 3.593 123.499 119.914 -0.013 0.000 2.353 131 V HA 0.401 4.523 4.120 0.003 0.000 0.264 131 V C 0.243 176.295 176.094 -0.070 0.000 1.049 131 V CA -0.365 61.855 62.300 -0.132 0.000 0.896 131 V CB 0.535 32.260 31.823 -0.164 0.000 1.025 131 V HN 0.414 nan 8.190 nan 0.000 0.475 132 E N 2.758 122.899 120.200 -0.098 0.000 2.392 132 E HA -0.010 4.342 4.350 0.003 0.000 0.264 132 E C 0.636 177.260 176.600 0.041 0.000 1.024 132 E CA 0.009 56.409 56.400 0.000 0.000 0.903 132 E CB 0.954 30.650 29.700 -0.007 0.000 0.963 132 E HN 0.696 nan 8.360 nan 0.000 0.432 133 Y N 3.741 124.081 120.300 0.067 0.000 2.114 133 Y HA -0.307 4.244 4.550 0.003 0.000 0.282 133 Y C 1.459 177.427 175.900 0.113 0.000 1.165 133 Y CA 2.291 60.502 58.100 0.186 0.000 1.148 133 Y CB 0.239 38.809 38.460 0.184 0.000 0.972 133 Y HN 0.471 nan 8.280 nan 0.000 0.504 134 D N -0.521 120.037 120.400 0.264 0.000 2.149 134 D HA -0.182 4.460 4.640 0.003 0.000 0.198 134 D C 2.359 178.633 176.300 -0.043 0.000 0.990 134 D CA 1.649 55.734 54.000 0.141 0.000 0.839 134 D CB -0.429 40.455 40.800 0.140 0.000 0.948 134 D HN 0.339 nan 8.370 nan 0.000 0.460 135 V N 1.235 121.086 119.914 -0.104 0.000 2.307 135 V HA -0.199 3.923 4.120 0.003 0.000 0.245 135 V C 2.518 178.453 176.094 -0.265 0.000 1.045 135 V CA 1.748 63.948 62.300 -0.167 0.000 1.024 135 V CB -0.795 30.888 31.823 -0.233 0.000 0.651 135 V HN 0.184 nan 8.190 nan 0.000 0.449 136 A N 0.161 122.688 122.820 -0.488 0.000 1.930 136 A HA -0.237 4.085 4.320 0.003 0.000 0.217 136 A C 2.218 179.360 177.584 -0.736 0.000 1.175 136 A CA 2.188 53.838 52.037 -0.645 0.000 0.627 136 A CB -0.462 18.043 19.000 -0.825 0.000 0.815 136 A HN 0.466 nan 8.150 nan 0.000 0.443 137 K N 0.423 120.387 120.400 -0.727 0.000 2.057 137 K HA -0.140 4.182 4.320 0.003 0.000 0.207 137 K C 1.893 178.392 176.600 -0.167 0.000 1.049 137 K CA 2.014 58.036 56.287 -0.442 0.000 0.931 137 K CB -0.352 32.012 32.500 -0.227 0.000 0.714 137 K HN 0.582 nan 8.250 nan 0.000 0.440 138 E N -1.089 119.055 120.200 -0.094 0.000 2.077 138 E HA -0.190 4.162 4.350 0.003 0.000 0.193 138 E C 1.824 178.420 176.600 -0.007 0.000 0.989 138 E CA 1.185 57.571 56.400 -0.023 0.000 0.800 138 E CB -0.261 29.441 29.700 0.004 0.000 0.746 138 E HN 0.385 nan 8.360 nan 0.000 0.452 139 F N 0.889 120.780 119.950 -0.099 0.000 2.134 139 F HA -0.122 4.407 4.527 0.003 0.000 0.299 139 F C 2.027 177.772 175.800 -0.092 0.000 1.097 139 F CA 1.518 59.484 58.000 -0.057 0.000 1.264 139 F CB -0.377 38.663 39.000 0.067 0.000 1.001 139 F HN 0.068 nan 8.300 nan 0.000 0.479 140 A N 0.096 122.890 122.820 -0.042 0.000 1.877 140 A HA -0.206 4.116 4.320 0.003 0.000 0.216 140 A C 1.973 179.482 177.584 -0.125 0.000 1.186 140 A CA 2.023 54.011 52.037 -0.081 0.000 0.620 140 A CB -1.076 17.912 19.000 -0.021 0.000 0.822 140 A HN 0.433 nan 8.150 nan 0.000 0.443 141 D N 0.092 120.436 120.400 -0.092 0.000 2.123 141 D HA -0.076 4.566 4.640 0.003 0.000 0.196 141 D C 2.115 178.341 176.300 -0.123 0.000 0.992 141 D CA 1.572 55.529 54.000 -0.071 0.000 0.833 141 D CB -0.410 40.367 40.800 -0.037 0.000 0.954 141 D HN 0.435 nan 8.370 nan 0.000 0.455 142 A N 0.293 122.999 122.820 -0.190 0.000 2.121 142 A HA -0.090 4.232 4.320 0.003 0.000 0.218 142 A C 1.517 178.932 177.584 -0.282 0.000 1.154 142 A CA 0.867 52.770 52.037 -0.222 0.000 0.679 142 A CB -0.111 18.738 19.000 -0.252 0.000 0.795 142 A HN 0.153 nan 8.150 nan 0.000 0.458 143 N N 0.047 118.539 118.700 -0.345 0.000 2.275 143 N HA 0.059 4.800 4.740 0.003 0.000 0.236 143 N C -0.561 174.852 175.510 -0.161 0.000 1.154 143 N CA 0.603 53.474 53.050 -0.299 0.000 0.866 143 N CB 0.297 38.503 38.487 -0.469 0.000 1.093 143 N HN 0.690 nan 8.380 nan 0.000 0.515 144 K N 0.535 120.863 120.400 -0.121 0.000 3.077 144 K HA -0.223 4.098 4.320 0.003 0.000 0.264 144 K C -0.464 176.113 176.600 -0.039 0.000 1.008 144 K CA 0.968 57.215 56.287 -0.068 0.000 0.740 144 K CB -2.243 30.221 32.500 -0.060 0.000 1.273 144 K HN 0.388 nan 8.250 nan 0.000 0.477 145 M N -2.512 117.073 119.600 -0.026 0.000 2.484 145 M HA 0.659 5.141 4.480 0.003 0.000 0.289 145 M C -2.940 173.396 176.300 0.059 0.000 1.206 145 M CA -2.655 52.655 55.300 0.016 0.000 0.892 145 M CB 2.244 34.862 32.600 0.031 0.000 1.712 145 M HN -0.230 nan 8.290 nan 0.000 0.462 146 P HA 0.374 nan 4.420 nan 0.000 0.273 146 P C -1.588 175.840 177.300 0.214 0.000 1.250 146 P CA -0.002 63.165 63.100 0.112 0.000 0.793 146 P CB 0.379 32.118 31.700 0.064 0.000 1.011 147 F N 0.936 120.902 119.950 0.026 0.000 2.581 147 F HA 0.628 5.157 4.527 0.004 0.000 0.311 147 F C -2.030 173.793 175.800 0.039 0.000 1.113 147 F CA -0.918 57.101 58.000 0.032 0.000 0.935 147 F CB 1.099 40.101 39.000 0.005 0.000 1.232 147 F HN 0.075 nan 8.300 nan 0.000 0.445 148 L N 4.703 125.578 121.223 -0.580 0.000 2.445 148 L HA 0.477 4.818 4.340 0.003 0.000 0.262 148 L C -1.068 175.379 176.870 -0.705 0.000 0.974 148 L CA -0.810 53.671 54.840 -0.599 0.000 0.822 148 L CB 2.652 44.554 42.059 -0.262 0.000 1.339 148 L HN 0.575 nan 8.230 nan 0.000 0.409 149 E N 1.383 121.271 120.200 -0.520 0.000 2.175 149 E HA 0.488 4.840 4.350 0.003 0.000 0.278 149 E C -0.783 175.706 176.600 -0.184 0.000 0.969 149 E CA -0.434 55.785 56.400 -0.302 0.000 0.796 149 E CB 2.152 31.768 29.700 -0.141 0.000 1.104 149 E HN 0.609 nan 8.360 nan 0.000 0.395 150 T N -0.895 113.564 114.554 -0.158 0.000 2.907 150 T HA 0.573 4.924 4.350 0.003 0.000 0.290 150 T C -0.388 174.254 174.700 -0.097 0.000 1.066 150 T CA -0.946 61.085 62.100 -0.116 0.000 1.012 150 T CB 1.822 70.622 68.868 -0.112 0.000 1.184 150 T HN 0.216 nan 8.240 nan 0.000 0.522 151 S N -0.479 115.171 115.700 -0.083 0.000 2.789 151 S HA 0.581 5.052 4.470 0.003 0.000 0.286 151 S C 1.064 175.597 174.600 -0.113 0.000 1.153 151 S CA -0.181 57.957 58.200 -0.105 0.000 1.084 151 S CB 0.552 63.682 63.200 -0.116 0.000 1.036 151 S HN 1.118 nan 8.310 nan 0.000 0.484 152 A N 4.819 127.579 122.820 -0.101 0.000 1.972 152 A HA 0.033 4.354 4.320 0.003 0.000 0.219 152 A C 1.889 179.271 177.584 -0.337 0.000 1.169 152 A CA 1.344 53.340 52.037 -0.067 0.000 0.635 152 A CB -0.616 18.433 19.000 0.081 0.000 0.810 152 A HN 0.882 nan 8.150 nan 0.000 0.446 153 L N 0.121 120.931 121.223 -0.688 0.000 1.994 153 L HA -0.185 4.157 4.340 0.003 0.000 0.208 153 L C 1.744 178.318 176.870 -0.493 0.000 1.071 153 L CA 2.425 56.568 54.840 -1.162 0.000 0.745 153 L CB -0.237 41.301 42.059 -0.869 0.000 0.892 153 L HN 0.611 nan 8.230 nan 0.000 0.431 154 D N -2.199 118.040 120.400 -0.269 0.000 2.395 154 D HA 0.015 4.657 4.640 0.003 0.000 0.213 154 D C 1.084 177.335 176.300 -0.082 0.000 1.110 154 D CA 0.745 54.661 54.000 -0.141 0.000 0.835 154 D CB 0.373 41.111 40.800 -0.104 0.000 0.965 154 D HN 0.443 nan 8.370 nan 0.000 0.505 155 S N -2.217 113.437 115.700 -0.077 0.000 2.765 155 S HA -0.239 4.233 4.470 0.003 0.000 0.266 155 S C 0.385 174.979 174.600 -0.011 0.000 1.302 155 S CA 0.812 59.001 58.200 -0.017 0.000 1.274 155 S CB -2.919 60.284 63.200 0.006 0.000 1.559 155 S HN 0.303 nan 8.310 nan 0.000 0.658 156 T N 4.056 118.587 114.554 -0.037 0.000 2.800 156 T HA 0.250 4.602 4.350 0.003 0.000 0.283 156 T C 0.912 175.592 174.700 -0.033 0.000 0.999 156 T CA 0.972 63.050 62.100 -0.036 0.000 1.176 156 T CB -0.212 68.625 68.868 -0.052 0.000 0.973 156 T HN 0.656 nan 8.240 nan 0.000 0.519 157 N N 1.248 119.935 118.700 -0.021 0.000 2.732 157 N HA -0.187 4.555 4.740 0.003 0.000 0.250 157 N C 1.161 176.665 175.510 -0.009 0.000 1.097 157 N CA 0.858 53.891 53.050 -0.028 0.000 0.812 157 N CB -1.480 36.962 38.487 -0.074 0.000 1.148 157 N HN 0.471 nan 8.380 nan 0.000 0.572 158 V N 0.542 120.483 119.914 0.044 0.000 2.270 158 V HA -0.204 3.917 4.120 0.003 0.000 0.245 158 V C 2.372 178.598 176.094 0.219 0.000 1.043 158 V CA 2.381 64.755 62.300 0.123 0.000 1.014 158 V CB -0.322 31.610 31.823 0.182 0.000 0.645 158 V HN 0.455 nan 8.190 nan 0.000 0.447 159 E N 0.094 120.447 120.200 0.255 0.000 2.077 159 E HA -0.284 4.067 4.350 0.003 0.000 0.193 159 E C 1.801 178.508 176.600 0.177 0.000 0.989 159 E CA 1.643 58.251 56.400 0.346 0.000 0.800 159 E CB -0.130 29.755 29.700 0.307 0.000 0.746 159 E HN 0.571 nan 8.360 nan 0.000 0.452 160 D N 0.178 120.632 120.400 0.089 0.000 2.218 160 D HA -0.119 4.523 4.640 0.003 0.000 0.204 160 D C 1.729 178.005 176.300 -0.040 0.000 0.976 160 D CA 1.171 55.190 54.000 0.032 0.000 0.853 160 D CB -0.229 40.578 40.800 0.011 0.000 0.939 160 D HN 0.331 nan 8.370 nan 0.000 0.481 161 A N -0.011 122.739 122.820 -0.118 0.000 1.873 161 A HA -0.131 4.191 4.320 0.003 0.000 0.215 161 A C 2.018 179.373 177.584 -0.381 0.000 1.186 161 A CA 0.922 52.794 52.037 -0.276 0.000 0.616 161 A CB -0.932 17.821 19.000 -0.411 0.000 0.823 161 A HN 0.173 nan 8.150 nan 0.000 0.442 162 F N 0.098 119.854 119.950 -0.322 0.000 2.186 162 F HA -0.043 4.485 4.527 0.002 0.000 0.299 162 F C 2.097 177.776 175.800 -0.202 0.000 1.090 162 F CA 1.068 58.803 58.000 -0.442 0.000 1.307 162 F CB -0.313 37.938 39.000 -1.248 0.000 1.019 162 F HN 0.083 nan 8.300 nan 0.000 0.489 163 L N -0.907 120.349 121.223 0.054 0.000 2.141 163 L HA -0.172 4.170 4.340 0.003 0.000 0.209 163 L C 2.318 179.228 176.870 0.066 0.000 1.094 163 L CA 1.277 56.182 54.840 0.109 0.000 0.763 163 L CB -1.155 40.983 42.059 0.131 0.000 0.908 163 L HN 0.126 nan 8.230 nan 0.000 0.437 164 T N -0.153 114.407 114.554 0.011 0.000 2.746 164 T HA -0.234 4.118 4.350 0.003 0.000 0.267 164 T C 1.830 176.529 174.700 -0.002 0.000 1.039 164 T CA 1.670 63.769 62.100 -0.000 0.000 1.142 164 T CB -0.153 68.696 68.868 -0.031 0.000 0.866 164 T HN 0.171 nan 8.240 nan 0.000 0.444 165 M N 1.858 121.443 119.600 -0.025 0.000 2.132 165 M HA 0.201 4.682 4.480 0.003 0.000 0.263 165 M C 2.298 178.620 176.300 0.037 0.000 1.065 165 M CA 1.333 56.623 55.300 -0.016 0.000 1.122 165 M CB -0.893 31.680 32.600 -0.046 0.000 1.365 165 M HN 0.164 nan 8.290 nan 0.000 0.411 166 A N 0.259 123.150 122.820 0.119 0.000 1.940 166 A HA -0.181 4.141 4.320 0.003 0.000 0.219 166 A C 2.331 180.031 177.584 0.193 0.000 1.176 166 A CA 1.876 54.059 52.037 0.244 0.000 0.631 166 A CB -0.664 18.513 19.000 0.296 0.000 0.814 166 A HN 0.608 nan 8.150 nan 0.000 0.446 167 R N -0.898 119.673 120.500 0.118 0.000 2.090 167 R HA -0.104 4.238 4.340 0.003 0.000 0.228 167 R C 2.469 178.783 176.300 0.023 0.000 1.110 167 R CA 1.403 57.554 56.100 0.086 0.000 0.973 167 R CB -0.308 30.033 30.300 0.068 0.000 0.869 167 R HN 0.685 nan 8.270 nan 0.000 0.440 168 Q N 0.411 120.207 119.800 -0.007 0.000 2.061 168 Q HA -0.179 4.162 4.340 0.003 0.000 0.204 168 Q C 2.125 178.061 176.000 -0.107 0.000 0.984 168 Q CA 1.557 57.334 55.803 -0.044 0.000 0.846 168 Q CB -0.127 28.584 28.738 -0.044 0.000 0.902 168 Q HN 0.364 nan 8.270 nan 0.000 0.421 169 I N 0.496 120.951 120.570 -0.190 0.000 2.163 169 I HA -0.277 3.895 4.170 0.003 0.000 0.240 169 I C 2.511 178.393 176.117 -0.392 0.000 1.081 169 I CA 1.111 62.162 61.300 -0.416 0.000 1.353 169 I CB -0.303 37.179 38.000 -0.864 0.000 1.054 169 I HN 0.128 nan 8.210 nan 0.000 0.407 170 K N 1.302 121.580 120.400 -0.204 0.000 2.063 170 K HA -0.226 4.096 4.320 0.003 0.000 0.208 170 K C 1.788 178.340 176.600 -0.080 0.000 1.048 170 K CA 1.844 58.112 56.287 -0.031 0.000 0.928 170 K CB -0.015 32.594 32.500 0.181 0.000 0.713 170 K HN 0.377 nan 8.250 nan 0.000 0.442 171 E N -0.546 119.623 120.200 -0.051 0.000 2.385 171 E HA -0.044 4.308 4.350 0.003 0.000 0.194 171 E C 1.625 178.193 176.600 -0.054 0.000 1.013 171 E CA 0.445 56.824 56.400 -0.036 0.000 0.866 171 E CB 0.403 30.098 29.700 -0.009 0.000 0.832 171 E HN 0.186 nan 8.360 nan 0.000 0.500 172 S N -0.215 115.435 115.700 -0.082 0.000 2.483 172 S HA 0.146 4.617 4.470 0.003 0.000 0.221 172 S C 0.892 175.441 174.600 -0.085 0.000 1.030 172 S CA -0.203 57.952 58.200 -0.075 0.000 0.925 172 S CB 0.193 63.346 63.200 -0.078 0.000 0.795 172 S HN 0.061 nan 8.310 nan 0.000 0.511 173 M N 3.007 122.533 119.600 -0.124 0.000 2.252 173 M HA 0.085 4.566 4.480 0.003 0.000 0.333 173 M C 0.682 176.939 176.300 -0.073 0.000 1.111 173 M CA -0.193 55.039 55.300 -0.114 0.000 1.140 173 M CB 0.728 33.228 32.600 -0.167 0.000 1.538 173 M HN 0.421 nan 8.290 nan 0.000 0.448 174 S N 1.545 117.216 115.700 -0.049 0.000 2.596 174 S HA 0.004 4.476 4.470 0.003 0.000 0.260 174 S C 0.596 175.183 174.600 -0.023 0.000 1.336 174 S CA -0.646 57.537 58.200 -0.028 0.000 0.993 174 S CB 1.025 64.215 63.200 -0.016 0.000 0.923 174 S HN 0.760 nan 8.310 nan 0.000 0.567 175 Q N 0.443 120.238 119.800 -0.008 0.000 2.124 175 Q HA -0.170 4.172 4.340 0.003 0.000 0.202 175 Q C 2.258 178.267 176.000 0.016 0.000 0.977 175 Q CA 2.139 57.945 55.803 0.005 0.000 0.850 175 Q CB -0.536 28.210 28.738 0.014 0.000 0.901 175 Q HN 0.900 nan 8.270 nan 0.000 0.429 176 Q N -0.657 119.152 119.800 0.014 0.000 2.050 176 Q HA -0.168 4.173 4.340 0.003 0.000 0.202 176 Q C 1.513 177.530 176.000 0.028 0.000 0.980 176 Q CA 1.614 57.431 55.803 0.023 0.000 0.840 176 Q CB -0.065 28.685 28.738 0.019 0.000 0.898 176 Q HN 0.438 nan 8.270 nan 0.000 0.424 177 N N 0.459 119.167 118.700 0.013 0.000 2.188 177 N HA -0.151 4.591 4.740 0.003 0.000 0.184 177 N C 1.676 177.190 175.510 0.006 0.000 1.018 177 N CA 0.762 53.820 53.050 0.014 0.000 0.858 177 N CB -0.295 38.188 38.487 -0.006 0.000 0.989 177 N HN 0.210 nan 8.380 nan 0.000 0.426 178 L N 1.617 122.830 121.223 -0.017 0.000 2.093 178 L HA -0.029 4.312 4.340 0.003 0.000 0.208 178 L C 1.567 178.491 176.870 0.090 0.000 1.085 178 L CA 1.501 56.325 54.840 -0.026 0.000 0.755 178 L CB -0.686 41.306 42.059 -0.111 0.000 0.904 178 L HN 0.055 nan 8.230 nan 0.000 0.435 179 N N -0.161 118.593 118.700 0.090 0.000 2.166 179 N HA -0.167 4.575 4.740 0.003 0.000 0.186 179 N C 1.636 177.219 175.510 0.121 0.000 1.019 179 N CA 1.034 54.155 53.050 0.118 0.000 0.856 179 N CB -0.189 38.345 38.487 0.080 0.000 0.993 179 N HN 0.375 nan 8.380 nan 0.000 0.426 180 E N -0.324 119.938 120.200 0.103 0.000 2.338 180 E HA -0.068 4.284 4.350 0.003 0.000 0.197 180 E C 1.476 178.166 176.600 0.151 0.000 1.007 180 E CA 0.847 57.314 56.400 0.112 0.000 0.849 180 E CB -0.312 29.449 29.700 0.102 0.000 0.774 180 E HN 0.586 nan 8.360 nan 0.000 0.506 181 T N -2.015 112.648 114.554 0.181 0.000 3.086 181 T HA 0.025 4.377 4.350 0.003 0.000 0.250 181 T C 1.042 175.924 174.700 0.303 0.000 1.074 181 T CA 0.146 62.385 62.100 0.231 0.000 0.988 181 T CB -0.267 68.749 68.868 0.246 0.000 0.988 181 T HN 0.057 nan 8.240 nan 0.000 0.530 182 T N -0.395 114.317 114.554 0.263 0.000 2.898 182 T HA 0.206 4.557 4.350 0.003 0.000 0.301 182 T C 1.118 175.871 174.700 0.089 0.000 1.049 182 T CA -0.502 61.703 62.100 0.174 0.000 1.095 182 T CB 1.428 70.356 68.868 0.100 0.000 0.976 182 T HN 0.268 nan 8.240 nan 0.000 0.539 183 Q N 0.694 120.396 119.800 -0.164 0.000 2.181 183 Q HA -0.187 4.155 4.340 0.003 0.000 0.205 183 Q C 2.255 178.175 176.000 -0.134 0.000 0.980 183 Q CA 1.480 57.066 55.803 -0.362 0.000 0.862 183 Q CB -0.139 28.092 28.738 -0.844 0.000 0.905 183 Q HN 0.786 nan 8.270 nan 0.000 0.429 184 K N 0.583 120.926 120.400 -0.096 0.000 2.209 184 K HA -0.147 4.174 4.320 0.003 0.000 0.204 184 K C 0.559 177.160 176.600 0.001 0.000 1.048 184 K CA 1.147 57.407 56.287 -0.045 0.000 0.940 184 K CB 0.143 32.621 32.500 -0.036 0.000 0.729 184 K HN 0.124 nan 8.250 nan 0.000 0.451 185 K N 0.757 121.177 120.400 0.033 0.000 2.570 185 K HA 0.027 4.349 4.320 0.003 0.000 0.210 185 K C 0.917 177.566 176.600 0.083 0.000 1.048 185 K CA -0.117 56.205 56.287 0.058 0.000 1.167 185 K CB 0.726 33.270 32.500 0.073 0.000 0.892 185 K HN 0.246 nan 8.250 nan 0.000 0.480 186 E N 1.811 122.063 120.200 0.086 0.000 2.106 186 E HA -0.159 4.192 4.350 0.003 0.000 0.192 186 E C 0.160 176.811 176.600 0.085 0.000 0.984 186 E CA 0.826 57.296 56.400 0.117 0.000 0.806 186 E CB 0.209 29.994 29.700 0.141 0.000 0.750 186 E HN 0.166 nan 8.360 nan 0.000 0.458 187 D N 0.581 121.018 120.400 0.060 0.000 2.346 187 D HA -0.028 4.614 4.640 0.003 0.000 0.260 187 D C 0.059 176.388 176.300 0.048 0.000 1.252 187 D CA 0.059 54.088 54.000 0.049 0.000 0.895 187 D CB 0.762 41.584 40.800 0.036 0.000 1.097 187 D HN -0.101 nan 8.370 nan 0.000 0.489 188 K N 2.835 123.264 120.400 0.049 0.000 2.417 188 K HA 0.230 4.552 4.320 0.003 0.000 0.196 188 K C 1.221 177.843 176.600 0.036 0.000 1.023 188 K CA 0.353 56.667 56.287 0.045 0.000 1.122 188 K CB 0.305 32.834 32.500 0.049 0.000 0.850 188 K HN 0.706 nan 8.250 nan 0.000 0.521 189 G N 1.604 110.424 108.800 0.033 0.000 2.132 189 G HA2 -0.272 3.690 3.960 0.003 0.000 0.234 189 G HA3 -0.272 3.690 3.960 0.003 0.000 0.234 189 G C -0.201 174.715 174.900 0.026 0.000 0.989 189 G CA -0.059 45.058 45.100 0.027 0.000 0.676 189 G HN 0.450 nan 8.290 nan 0.000 0.522 190 N N -0.837 117.881 118.700 0.029 0.000 2.476 190 N HA 0.618 5.359 4.740 0.003 0.000 0.275 190 N C 0.438 175.965 175.510 0.028 0.000 1.190 190 N CA -0.267 52.800 53.050 0.029 0.000 0.977 190 N CB 1.916 40.422 38.487 0.032 0.000 1.200 190 N HN 0.544 nan 8.380 nan 0.000 0.515 191 V N -0.655 119.276 119.914 0.027 0.000 2.743 191 V HA 0.428 4.550 4.120 0.003 0.000 0.301 191 V C -0.156 175.956 176.094 0.030 0.000 1.057 191 V CA -0.825 61.491 62.300 0.027 0.000 1.006 191 V CB 1.490 33.328 31.823 0.024 0.000 1.024 191 V HN 0.646 nan 8.190 nan 0.000 0.473 192 N N 2.778 121.495 118.700 0.029 0.000 2.485 192 N HA 0.306 5.048 4.740 0.003 0.000 0.243 192 N C 0.322 175.850 175.510 0.029 0.000 0.987 192 N CA -0.528 52.541 53.050 0.032 0.000 0.940 192 N CB 0.990 39.496 38.487 0.031 0.000 1.122 192 N HN 0.690 nan 8.380 nan 0.000 0.509 193 L N 3.144 124.386 121.223 0.032 0.000 2.353 193 L HA -0.010 4.331 4.340 0.003 0.000 0.220 193 L C 1.769 178.655 176.870 0.027 0.000 1.133 193 L CA 1.298 56.155 54.840 0.029 0.000 0.798 193 L CB -0.157 41.922 42.059 0.032 0.000 0.922 193 L HN 0.587 nan 8.230 nan 0.000 0.445 194 K N -0.812 119.604 120.400 0.028 0.000 2.367 194 K HA 0.208 4.529 4.320 0.003 0.000 0.194 194 K C 1.120 177.733 176.600 0.021 0.000 1.027 194 K CA 0.162 56.463 56.287 0.025 0.000 1.075 194 K CB 0.253 32.769 32.500 0.027 0.000 0.845 194 K HN 0.294 nan 8.250 nan 0.000 0.529 195 G N 1.413 110.226 108.800 0.022 0.000 2.594 195 G HA2 0.010 3.972 3.960 0.003 0.000 0.243 195 G HA3 0.010 3.972 3.960 0.003 0.000 0.243 195 G C -0.114 174.796 174.900 0.016 0.000 1.229 195 G CA -0.468 44.643 45.100 0.019 0.000 0.843 195 G HN 0.019 nan 8.290 nan 0.000 0.578 196 Q N 0.338 120.146 119.800 0.014 0.000 2.352 196 Q HA 0.158 4.500 4.340 0.003 0.000 0.260 196 Q C 0.761 176.768 176.000 0.012 0.000 0.976 196 Q CA -0.072 55.738 55.803 0.012 0.000 0.881 196 Q CB 0.920 29.664 28.738 0.010 0.000 1.235 196 Q HN 0.458 nan 8.270 nan 0.000 0.419 197 S N 1.271 116.978 115.700 0.011 0.000 2.572 197 S HA 0.132 4.604 4.470 0.003 0.000 0.267 197 S C 0.744 175.350 174.600 0.010 0.000 1.361 197 S CA -0.259 57.947 58.200 0.010 0.000 1.009 197 S CB 0.305 63.510 63.200 0.009 0.000 0.888 197 S HN 0.345 nan 8.310 nan 0.000 0.553 206 C N 0.000 119.303 119.300 0.005 0.000 2.653 206 C HA 0.000 4.462 4.460 0.003 0.000 0.325 206 C CA 0.000 59.021 59.018 0.005 0.000 1.963 206 C CB 0.000 27.743 27.740 0.006 0.000 2.134 206 C HN 0.000 nan 8.230 nan 0.000 0.568