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 1khr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREV 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 0.000 176.359 176.300 0.099 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 G N 3.661 112.525 108.800 0.107 0.000 2.408 2 G HA2 0.164 4.124 3.960 -0.000 0.000 0.682 2 G HA3 0.164 4.124 3.960 -0.000 0.000 0.682 2 G C -3.423 171.592 174.900 0.191 0.000 1.303 2 G CA -0.612 44.576 45.100 0.146 0.000 0.966 2 G HN 0.648 nan 8.290 nan 0.000 0.560 3 P HA 0.425 nan 4.420 nan 0.000 0.278 3 P C -0.722 176.753 177.300 0.293 0.000 1.266 3 P CA -0.807 62.464 63.100 0.284 0.000 0.807 3 P CB 0.801 32.718 31.700 0.363 0.000 1.094 4 N N 1.789 120.627 118.700 0.230 0.000 2.401 4 N HA 0.076 4.816 4.740 -0.000 0.000 0.255 4 N C -1.550 174.033 175.510 0.121 0.000 1.110 4 N CA -1.965 51.170 53.050 0.142 0.000 0.949 4 N CB 0.445 38.996 38.487 0.107 0.000 1.110 4 N HN 0.184 nan 8.380 nan 0.000 0.490 5 P HA -0.050 nan 4.420 nan 0.000 0.239 5 P C 0.700 177.840 177.300 -0.268 0.000 1.184 5 P CA 0.693 63.454 63.100 -0.565 0.000 0.760 5 P CB 0.309 31.423 31.700 -0.977 0.000 0.884 6 M N -1.114 118.444 119.600 -0.070 0.000 2.371 6 M HA 0.163 4.643 4.480 -0.000 0.000 0.246 6 M C 0.600 176.923 176.300 0.038 0.000 1.103 6 M CA -0.030 55.252 55.300 -0.031 0.000 1.010 6 M CB -0.105 32.476 32.600 -0.032 0.000 1.457 6 M HN -0.097 nan 8.290 nan 0.000 0.486 7 K N 0.133 120.604 120.400 0.119 0.000 2.144 7 K HA 0.344 4.664 4.320 -0.000 0.000 0.270 7 K C 1.152 177.790 176.600 0.063 0.000 1.005 7 K CA -0.238 56.107 56.287 0.097 0.000 0.932 7 K CB 1.736 34.308 32.500 0.119 0.000 1.021 7 K HN 0.075 nan 8.250 nan 0.000 0.462 8 M N 0.955 120.501 119.600 -0.090 0.000 2.236 8 M HA -0.036 4.444 4.480 -0.000 0.000 0.266 8 M C -0.053 175.941 176.300 -0.510 0.000 1.070 8 M CA 1.495 56.586 55.300 -0.349 0.000 1.137 8 M CB 0.157 32.367 32.600 -0.651 0.000 1.378 8 M HN 0.496 nan 8.290 nan 0.000 0.426 9 Y N 0.063 120.355 120.300 -0.014 0.000 2.686 9 Y HA 0.271 4.821 4.550 -0.000 0.000 0.331 9 Y C -1.747 174.083 175.900 -0.116 0.000 0.996 9 Y CA -2.188 55.862 58.100 -0.083 0.000 1.293 9 Y CB 0.141 38.577 38.460 -0.040 0.000 1.092 9 Y HN 0.032 nan 8.280 nan 0.000 0.524 10 P HA -0.132 nan 4.420 nan 0.000 0.220 10 P C 0.119 177.383 177.300 -0.061 0.000 1.148 10 P CA 1.350 64.367 63.100 -0.139 0.000 0.803 10 P CB 0.559 31.964 31.700 -0.492 0.000 0.782 11 I N 0.291 120.818 120.570 -0.071 0.000 2.307 11 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 11 I C 0.873 176.979 176.117 -0.018 0.000 1.054 11 I CA -0.758 60.515 61.300 -0.046 0.000 1.218 11 I CB 0.262 38.218 38.000 -0.073 0.000 1.398 11 I HN -0.129 nan 8.210 nan 0.000 0.475 12 E N 4.544 124.741 120.200 -0.005 0.000 2.708 12 E HA 0.251 4.601 4.350 -0.000 0.000 0.260 12 E C 1.398 177.980 176.600 -0.029 0.000 0.937 12 E CA 0.524 56.921 56.400 -0.004 0.000 0.953 12 E CB -0.100 29.602 29.700 0.003 0.000 0.915 12 E HN 1.100 nan 8.360 nan 0.000 0.487 13 G N 1.835 110.607 108.800 -0.047 0.000 2.212 13 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.266 13 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.266 13 G C 0.507 175.345 174.900 -0.105 0.000 0.978 13 G CA 0.470 45.528 45.100 -0.070 0.000 0.632 13 G HN 1.071 nan 8.290 nan 0.000 0.537 14 N N 0.423 119.058 118.700 -0.110 0.000 2.437 14 N HA 0.395 5.135 4.740 -0.000 0.000 0.259 14 N C 0.803 176.172 175.510 -0.236 0.000 0.983 14 N CA -0.467 52.508 53.050 -0.125 0.000 0.937 14 N CB 0.743 39.188 38.487 -0.071 0.000 1.122 14 N HN 0.195 nan 8.380 nan 0.000 0.499 15 K N 1.547 121.754 120.400 -0.321 0.000 2.397 15 K HA 0.092 4.411 4.320 -0.000 0.000 0.202 15 K C 0.706 177.223 176.600 -0.138 0.000 1.022 15 K CA -0.049 55.876 56.287 -0.603 0.000 1.141 15 K CB 0.517 32.685 32.500 -0.554 0.000 0.857 15 K HN 0.361 nan 8.250 nan 0.000 0.514 16 S N 0.224 115.906 115.700 -0.031 0.000 2.452 16 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 16 S C 0.708 175.358 174.600 0.083 0.000 1.057 16 S CA -0.008 58.211 58.200 0.032 0.000 0.949 16 S CB 0.459 63.651 63.200 -0.013 0.000 0.836 16 S HN -0.049 nan 8.310 nan 0.000 0.518 17 V N 4.303 124.264 119.914 0.078 0.000 2.461 17 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 17 V C -0.250 175.921 176.094 0.128 0.000 1.047 17 V CA -0.188 62.163 62.300 0.085 0.000 0.955 17 V CB 0.833 32.627 31.823 -0.049 0.000 0.988 17 V HN 0.579 nan 8.190 nan 0.000 0.471 18 Q N 4.934 124.820 119.800 0.143 0.000 2.315 18 Q HA 0.493 4.833 4.340 -0.000 0.000 0.273 18 Q C -1.491 174.566 176.000 0.096 0.000 1.053 18 Q CA -0.747 55.080 55.803 0.040 0.000 0.817 18 Q CB 1.760 30.530 28.738 0.053 0.000 1.326 18 Q HN 0.503 nan 8.270 nan 0.000 0.423 19 F N 2.413 122.377 119.950 0.024 0.000 2.495 19 F HA 0.181 4.708 4.527 -0.000 0.000 0.365 19 F C 1.512 177.292 175.800 -0.034 0.000 1.090 19 F CA -0.571 57.432 58.000 0.005 0.000 1.235 19 F CB 0.875 39.839 39.000 -0.060 0.000 1.119 19 F HN 0.590 nan 8.300 nan 0.000 0.562 20 I N 2.587 123.258 120.570 0.168 0.000 2.353 20 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 20 I C 2.430 178.574 176.117 0.045 0.000 1.119 20 I CA 1.034 62.373 61.300 0.065 0.000 1.417 20 I CB -0.275 37.698 38.000 -0.045 0.000 1.078 20 I HN 0.642 nan 8.210 nan 0.000 0.421 21 K N 1.424 121.817 120.400 -0.012 0.000 2.001 21 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 21 K C -0.635 175.946 176.600 -0.032 0.000 1.050 21 K CA 1.911 58.169 56.287 -0.049 0.000 0.934 21 K CB -0.955 31.464 32.500 -0.135 0.000 0.718 21 K HN 0.184 nan 8.250 nan 0.000 0.443 22 P HA -0.133 nan 4.420 nan 0.000 0.225 22 P C 1.224 178.513 177.300 -0.018 0.000 1.148 22 P CA 1.284 64.369 63.100 -0.025 0.000 0.779 22 P CB -0.008 31.682 31.700 -0.017 0.000 0.780 23 I N -0.935 119.632 120.570 -0.006 0.000 2.480 23 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 23 I C 2.164 178.287 176.117 0.010 0.000 1.124 23 I CA 0.874 62.173 61.300 -0.002 0.000 1.444 23 I CB -0.142 37.869 38.000 0.018 0.000 1.098 23 I HN -0.174 nan 8.210 nan 0.000 0.428 24 L N -0.151 121.086 121.223 0.024 0.000 2.607 24 L HA 0.079 4.419 4.340 -0.000 0.000 0.228 24 L C 1.999 178.873 176.870 0.006 0.000 1.123 24 L CA 0.265 55.118 54.840 0.021 0.000 0.890 24 L CB -0.307 41.783 42.059 0.052 0.000 1.103 24 L HN 0.240 nan 8.230 nan 0.000 0.468 25 E N 1.514 121.711 120.200 -0.005 0.000 2.110 25 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 25 E C 2.417 179.011 176.600 -0.010 0.000 0.988 25 E CA 1.769 58.162 56.400 -0.011 0.000 0.804 25 E CB 0.182 29.871 29.700 -0.020 0.000 0.745 25 E HN 0.507 nan 8.360 nan 0.000 0.458 26 K N 0.941 121.335 120.400 -0.010 0.000 2.209 26 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 26 K C 1.195 177.786 176.600 -0.014 0.000 1.048 26 K CA 0.918 57.198 56.287 -0.012 0.000 0.940 26 K CB -0.955 31.538 32.500 -0.011 0.000 0.729 26 K HN 0.078 nan 8.250 nan 0.000 0.451 27 L N 1.646 122.861 121.223 -0.013 0.000 2.453 27 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 27 L C 0.671 177.528 176.870 -0.020 0.000 1.182 27 L CA -0.288 54.541 54.840 -0.018 0.000 0.858 27 L CB 0.970 43.023 42.059 -0.009 0.000 1.120 27 L HN 0.547 nan 8.230 nan 0.000 0.474 28 E N 5.212 125.388 120.200 -0.041 0.000 2.316 28 E HA -0.035 4.315 4.350 -0.000 0.000 0.275 28 E C 0.169 176.741 176.600 -0.047 0.000 1.029 28 E CA -0.493 55.881 56.400 -0.043 0.000 0.871 28 E CB 0.483 30.151 29.700 -0.054 0.000 1.022 28 E HN 0.708 nan 8.360 nan 0.000 0.418 29 N N 2.492 121.184 118.700 -0.014 0.000 2.671 29 N HA -0.179 4.561 4.740 -0.000 0.000 0.261 29 N C -2.103 173.457 175.510 0.083 0.000 1.053 29 N CA 1.112 54.172 53.050 0.017 0.000 0.732 29 N CB -1.837 36.653 38.487 0.005 0.000 0.887 29 N HN 0.136 nan 8.380 nan 0.000 0.546 30 V N 0.225 120.177 119.914 0.064 0.000 2.655 30 V HA 0.419 4.539 4.120 -0.000 0.000 0.301 30 V C -0.135 175.977 176.094 0.031 0.000 1.082 30 V CA -0.778 61.566 62.300 0.073 0.000 0.899 30 V CB 1.834 33.703 31.823 0.077 0.000 1.014 30 V HN 0.363 nan 8.190 nan 0.000 0.429 31 E N 2.866 123.077 120.200 0.018 0.000 2.171 31 E HA 0.746 5.096 4.350 -0.000 0.000 0.271 31 E C -1.456 175.137 176.600 -0.012 0.000 0.916 31 E CA -0.594 55.806 56.400 -0.001 0.000 0.774 31 E CB 2.772 32.469 29.700 -0.005 0.000 1.128 31 E HN 0.450 nan 8.360 nan 0.000 0.403 32 V N 1.929 121.827 119.914 -0.027 0.000 2.709 32 V HA 0.452 4.572 4.120 -0.000 0.000 0.308 32 V C 0.488 176.531 176.094 -0.085 0.000 1.062 32 V CA -0.900 61.371 62.300 -0.047 0.000 0.901 32 V CB 2.016 33.819 31.823 -0.034 0.000 1.003 32 V HN 0.808 nan 8.190 nan 0.000 0.425 33 G N 2.027 110.763 108.800 -0.106 0.000 2.569 33 G HA2 0.331 4.291 3.960 -0.000 0.000 0.249 33 G HA3 0.331 4.291 3.960 -0.000 0.000 0.249 33 G C 0.745 175.507 174.900 -0.231 0.000 1.216 33 G CA -0.178 44.838 45.100 -0.139 0.000 0.845 33 G HN 0.763 nan 8.290 nan 0.000 0.568 34 E N 0.760 120.783 120.200 -0.296 0.000 2.023 34 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 34 E C 1.364 177.422 176.600 -0.904 0.000 1.003 34 E CA 1.611 57.675 56.400 -0.559 0.000 0.809 34 E CB -0.372 28.983 29.700 -0.574 0.000 0.755 34 E HN 0.689 nan 8.360 nan 0.000 0.449 35 Y N 1.373 121.226 120.300 -0.745 0.000 2.493 35 Y HA 0.219 4.769 4.550 -0.000 0.000 0.275 35 Y C 0.548 176.280 175.900 -0.279 0.000 1.183 35 Y CA -0.252 57.393 58.100 -0.759 0.000 1.258 35 Y CB 0.268 38.233 38.460 -0.824 0.000 1.108 35 Y HN -0.225 nan 8.280 nan 0.000 0.521 36 S N 1.624 117.255 115.700 -0.116 0.000 2.516 36 S HA 0.159 4.628 4.470 -0.000 0.000 0.282 36 S C -0.453 174.292 174.600 0.241 0.000 1.286 36 S CA -0.393 57.841 58.200 0.058 0.000 1.066 36 S CB -0.435 62.726 63.200 -0.066 0.000 0.884 36 S HN 0.462 nan 8.310 nan 0.000 0.491 37 Y N 1.789 122.189 120.300 0.167 0.000 2.630 37 Y HA 0.781 5.331 4.550 -0.000 0.000 0.337 37 Y C -1.135 174.814 175.900 0.083 0.000 1.051 37 Y CA -1.700 56.518 58.100 0.196 0.000 1.121 37 Y CB 0.895 39.482 38.460 0.211 0.000 1.299 37 Y HN 0.513 nan 8.280 nan 0.000 0.498 38 Y N 1.684 121.874 120.300 -0.184 0.000 2.406 38 Y HA 0.365 4.915 4.550 -0.000 0.000 0.340 38 Y C -1.395 174.487 175.900 -0.030 0.000 0.975 38 Y CA -1.802 56.105 58.100 -0.322 0.000 1.056 38 Y CB 1.637 39.914 38.460 -0.304 0.000 1.210 38 Y HN 0.818 nan 8.280 nan 0.000 0.448 39 D N 4.317 124.349 120.400 -0.612 0.000 2.468 39 D HA 0.123 4.763 4.640 -0.000 0.000 0.218 39 D C -0.315 175.527 176.300 -0.763 0.000 1.155 39 D CA 0.328 54.102 54.000 -0.377 0.000 0.924 39 D CB 0.585 41.313 40.800 -0.119 0.000 1.029 39 D HN 0.505 nan 8.370 nan 0.000 0.515 40 S N 3.009 118.352 115.700 -0.596 0.000 2.558 40 S HA -0.078 4.392 4.470 -0.000 0.000 0.291 40 S C 1.289 175.787 174.600 -0.171 0.000 1.306 40 S CA -0.014 57.965 58.200 -0.367 0.000 1.056 40 S CB 0.797 64.013 63.200 0.027 0.000 0.836 40 S HN 0.582 nan 8.310 nan 0.000 0.504 41 K N 3.628 123.998 120.400 -0.050 0.000 2.029 41 K HA 0.155 4.475 4.320 -0.000 0.000 0.205 41 K C 0.648 177.263 176.600 0.025 0.000 1.042 41 K CA 1.222 57.511 56.287 0.005 0.000 0.949 41 K CB 0.029 32.567 32.500 0.063 0.000 0.740 41 K HN 0.577 nan 8.250 nan 0.000 0.442 42 N N -0.736 117.998 118.700 0.056 0.000 2.416 42 N HA 0.184 4.924 4.740 -0.000 0.000 0.267 42 N C -0.226 175.317 175.510 0.055 0.000 1.294 42 N CA 0.632 53.709 53.050 0.046 0.000 0.891 42 N CB 1.530 40.044 38.487 0.045 0.000 1.238 42 N HN 0.531 nan 8.380 nan 0.000 0.508 43 G N 1.159 110.000 108.800 0.069 0.000 2.268 43 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.240 43 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.240 43 G C 0.202 175.188 174.900 0.144 0.000 1.010 43 G CA 0.280 45.430 45.100 0.083 0.000 0.618 43 G HN 0.473 nan 8.290 nan 0.000 0.516 44 E N 2.125 122.418 120.200 0.156 0.000 2.438 44 E HA 0.342 4.692 4.350 -0.000 0.000 0.261 44 E C 0.446 177.199 176.600 0.256 0.000 1.103 44 E CA 0.823 57.328 56.400 0.174 0.000 0.959 44 E CB -0.001 29.786 29.700 0.145 0.000 0.958 44 E HN 0.871 nan 8.360 nan 0.000 0.447 45 T N -0.334 114.330 114.554 0.185 0.000 2.882 45 T HA 0.244 4.594 4.350 -0.000 0.000 0.287 45 T C 0.754 175.517 174.700 0.104 0.000 0.992 45 T CA -0.807 61.405 62.100 0.186 0.000 1.076 45 T CB 0.509 69.444 68.868 0.111 0.000 0.961 45 T HN 0.396 nan 8.240 nan 0.000 0.490 46 F N 2.529 122.401 119.950 -0.131 0.000 2.225 46 F HA -0.194 4.333 4.527 -0.000 0.000 0.302 46 F C 2.072 177.719 175.800 -0.255 0.000 1.068 46 F CA 2.037 59.785 58.000 -0.420 0.000 1.327 46 F CB -0.457 38.268 39.000 -0.458 0.000 1.043 46 F HN 0.828 nan 8.300 nan 0.000 0.506 47 D N -0.582 119.682 120.400 -0.226 0.000 2.218 47 D HA -0.201 4.439 4.640 -0.000 0.000 0.204 47 D C 1.571 177.702 176.300 -0.283 0.000 0.976 47 D CA 0.852 54.690 54.000 -0.269 0.000 0.853 47 D CB -0.474 40.257 40.800 -0.115 0.000 0.939 47 D HN 0.284 nan 8.370 nan 0.000 0.481 48 K N 0.204 120.473 120.400 -0.219 0.000 2.288 48 K HA -0.037 4.283 4.320 -0.000 0.000 0.201 48 K C 1.978 178.431 176.600 -0.245 0.000 1.048 48 K CA 0.542 56.724 56.287 -0.174 0.000 0.956 48 K CB -0.029 32.422 32.500 -0.082 0.000 0.746 48 K HN 0.285 nan 8.250 nan 0.000 0.461 49 Q N 0.167 119.727 119.800 -0.399 0.000 2.451 49 Q HA 0.134 4.474 4.340 -0.000 0.000 0.206 49 Q C 0.659 176.379 176.000 -0.466 0.000 0.947 49 Q CA 0.316 55.863 55.803 -0.426 0.000 0.937 49 Q CB 0.169 28.596 28.738 -0.519 0.000 1.025 49 Q HN 0.316 nan 8.270 nan 0.000 0.511 50 I N 2.106 122.372 120.570 -0.507 0.000 2.297 50 I HA 0.196 4.365 4.170 -0.000 0.000 0.291 50 I C -0.359 175.588 176.117 -0.283 0.000 1.033 50 I CA -0.308 60.759 61.300 -0.389 0.000 1.253 50 I CB 0.607 38.378 38.000 -0.382 0.000 1.396 50 I HN -0.147 nan 8.210 nan 0.000 0.476 51 L N 6.224 127.294 121.223 -0.255 0.000 2.330 51 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 51 L C -0.366 176.352 176.870 -0.254 0.000 1.013 51 L CA -0.981 53.649 54.840 -0.350 0.000 0.816 51 L CB 0.644 42.430 42.059 -0.456 0.000 1.287 51 L HN 0.526 nan 8.230 nan 0.000 0.435 52 Y N -0.554 119.591 120.300 -0.258 0.000 3.589 52 Y HA -0.295 4.255 4.550 -0.000 0.000 0.218 52 Y C 0.425 175.873 175.900 -0.754 0.000 1.234 52 Y CA 0.396 58.181 58.100 -0.525 0.000 1.576 52 Y CB -2.041 36.252 38.460 -0.279 0.000 1.487 52 Y HN 0.580 nan 8.280 nan 0.000 0.616 53 H N 0.582 119.279 119.070 -0.622 0.000 2.685 53 H HA 0.370 4.926 4.556 -0.000 0.000 0.286 53 H C -0.598 174.535 175.328 -0.326 0.000 1.102 53 H CA -0.579 55.220 56.048 -0.415 0.000 1.254 53 H CB 0.210 29.843 29.762 -0.217 0.000 1.397 53 H HN 0.292 nan 8.280 nan 0.000 0.473 54 Y N 5.372 125.686 120.300 0.023 0.000 2.352 54 Y HA 0.180 4.730 4.550 -0.000 0.000 0.339 54 Y C -1.613 174.211 175.900 -0.127 0.000 0.992 54 Y CA -2.588 55.471 58.100 -0.069 0.000 1.100 54 Y CB 1.382 39.838 38.460 -0.006 0.000 1.192 54 Y HN 0.618 nan 8.280 nan 0.000 0.458 55 P HA -0.277 nan 4.420 nan 0.000 0.214 55 P C 1.782 179.085 177.300 0.005 0.000 1.163 55 P CA 1.550 64.623 63.100 -0.044 0.000 0.889 55 P CB 0.210 31.885 31.700 -0.042 0.000 0.790 56 I N -1.592 118.994 120.570 0.027 0.000 2.381 56 I HA -0.237 3.933 4.170 -0.000 0.000 0.255 56 I C 1.516 177.659 176.117 0.043 0.000 1.140 56 I CA 1.672 62.987 61.300 0.024 0.000 1.404 56 I CB -0.286 37.718 38.000 0.007 0.000 1.075 56 I HN -0.088 nan 8.210 nan 0.000 0.433 57 L N 0.451 121.721 121.223 0.079 0.000 2.446 57 L HA 0.024 4.363 4.340 -0.000 0.000 0.219 57 L C 0.928 177.833 176.870 0.059 0.000 1.116 57 L CA 0.464 55.352 54.840 0.080 0.000 0.844 57 L CB -0.601 41.531 42.059 0.122 0.000 0.970 57 L HN 0.386 nan 8.230 nan 0.000 0.457 58 N N 1.275 120.002 118.700 0.046 0.000 2.721 58 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 58 N C -0.544 175.003 175.510 0.062 0.000 1.072 58 N CA 0.825 53.898 53.050 0.037 0.000 0.710 58 N CB -0.827 37.675 38.487 0.024 0.000 0.993 58 N HN 0.511 nan 8.380 nan 0.000 0.547 59 D N -0.724 119.739 120.400 0.105 0.000 2.294 59 D HA 0.434 5.074 4.640 -0.000 0.000 0.250 59 D C 0.132 176.544 176.300 0.187 0.000 1.058 59 D CA -0.059 54.006 54.000 0.108 0.000 0.950 59 D CB 0.945 41.794 40.800 0.081 0.000 1.158 59 D HN 0.222 nan 8.370 nan 0.000 0.453 60 K N -0.181 120.277 120.400 0.097 0.000 2.318 60 K HA 0.533 4.853 4.320 -0.000 0.000 0.249 60 K C -1.074 175.520 176.600 -0.011 0.000 0.942 60 K CA -1.193 55.151 56.287 0.094 0.000 0.808 60 K CB 2.311 34.846 32.500 0.058 0.000 1.189 60 K HN 0.271 nan 8.250 nan 0.000 0.428 61 L N 1.675 122.881 121.223 -0.028 0.000 2.322 61 L HA 0.474 4.814 4.340 -0.000 0.000 0.281 61 L C -1.369 175.483 176.870 -0.029 0.000 1.014 61 L CA -0.142 54.646 54.840 -0.087 0.000 0.815 61 L CB 1.180 43.134 42.059 -0.174 0.000 1.247 61 L HN 0.485 nan 8.230 nan 0.000 0.421 62 K N 5.696 126.075 120.400 -0.034 0.000 2.397 62 K HA 0.692 5.012 4.320 -0.000 0.000 0.253 62 K C -1.440 175.137 176.600 -0.037 0.000 0.932 62 K CA -0.276 55.994 56.287 -0.027 0.000 0.795 62 K CB 1.824 34.307 32.500 -0.028 0.000 1.159 62 K HN 0.604 nan 8.250 nan 0.000 0.424 63 I N 2.535 123.083 120.570 -0.037 0.000 2.447 63 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 63 I C 0.759 176.827 176.117 -0.082 0.000 1.023 63 I CA -0.868 60.398 61.300 -0.056 0.000 1.083 63 I CB 1.928 39.907 38.000 -0.036 0.000 1.245 63 I HN 0.719 nan 8.210 nan 0.000 0.434 64 G N 5.676 114.405 108.800 -0.118 0.000 2.468 64 G HA2 0.294 4.254 3.960 -0.000 0.000 0.264 64 G HA3 0.294 4.254 3.960 -0.000 0.000 0.264 64 G C -0.115 174.698 174.900 -0.145 0.000 1.460 64 G CA -0.411 44.599 45.100 -0.151 0.000 1.060 64 G HN 0.543 nan 8.290 nan 0.000 0.543 65 K N -1.577 118.728 120.400 -0.158 0.000 2.132 65 K HA 0.437 4.757 4.320 -0.000 0.000 0.241 65 K C -0.574 176.032 176.600 0.011 0.000 1.000 65 K CA -0.710 55.508 56.287 -0.115 0.000 0.911 65 K CB 0.967 33.458 32.500 -0.015 0.000 1.093 65 K HN 0.264 nan 8.250 nan 0.000 0.460 66 F N -0.497 119.492 119.950 0.064 0.000 2.907 66 F HA -0.287 4.240 4.527 -0.000 0.000 0.244 66 F C -0.116 175.745 175.800 0.100 0.000 1.007 66 F CA -0.122 57.971 58.000 0.155 0.000 0.872 66 F CB -1.645 37.487 39.000 0.220 0.000 0.767 66 F HN 0.308 nan 8.300 nan 0.000 0.837 67 C N 0.720 120.111 119.300 0.152 0.000 2.358 67 C HA 0.681 5.141 4.460 -0.000 0.000 0.342 67 C C 0.521 175.563 174.990 0.087 0.000 1.234 67 C CA -0.594 58.472 59.018 0.080 0.000 1.969 67 C CB 1.561 29.280 27.740 -0.035 0.000 2.346 67 C HN 0.482 nan 8.230 nan 0.000 0.525 68 S N 3.011 118.751 115.700 0.066 0.000 2.601 68 S HA 0.519 4.989 4.470 -0.000 0.000 0.312 68 S C -0.650 173.889 174.600 -0.102 0.000 1.107 68 S CA -0.241 57.886 58.200 -0.122 0.000 1.129 68 S CB 0.205 63.488 63.200 0.139 0.000 0.982 68 S HN 0.547 nan 8.310 nan 0.000 0.469 69 I N 2.967 123.328 120.570 -0.348 0.000 2.312 69 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 69 I C 1.151 177.216 176.117 -0.086 0.000 1.008 69 I CA -0.279 60.939 61.300 -0.137 0.000 1.226 69 I CB 1.044 38.926 38.000 -0.195 0.000 1.371 69 I HN 0.701 nan 8.210 nan 0.000 0.468 70 G N 7.446 116.263 108.800 0.029 0.000 2.667 70 G HA2 0.279 4.239 3.960 -0.000 0.000 0.250 70 G HA3 0.279 4.239 3.960 -0.000 0.000 0.250 70 G C -2.510 172.402 174.900 0.019 0.000 1.212 70 G CA -0.849 44.267 45.100 0.027 0.000 0.874 70 G HN 0.344 nan 8.290 nan 0.000 0.561 71 P HA 0.154 nan 4.420 nan 0.000 0.272 71 P C 0.898 178.275 177.300 0.128 0.000 1.223 71 P CA 1.130 64.203 63.100 -0.044 0.000 0.784 71 P CB 1.049 32.707 31.700 -0.070 0.000 0.923 72 G N 0.750 109.696 108.800 0.243 0.000 2.212 72 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.266 72 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.266 72 G C 0.142 175.147 174.900 0.175 0.000 0.978 72 G CA 0.125 45.335 45.100 0.184 0.000 0.632 72 G HN 0.550 nan 8.290 nan 0.000 0.537 73 V N 1.658 121.717 119.914 0.241 0.000 2.694 73 V HA 0.393 4.512 4.120 -0.000 0.000 0.306 73 V C 0.850 177.023 176.094 0.132 0.000 1.054 73 V CA 1.336 63.740 62.300 0.174 0.000 1.161 73 V CB 1.172 33.117 31.823 0.204 0.000 0.916 73 V HN 0.373 nan 8.190 nan 0.000 0.490 74 T N 6.622 121.208 114.554 0.053 0.000 2.812 74 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 74 T C -0.342 174.339 174.700 -0.032 0.000 0.990 74 T CA -0.235 61.856 62.100 -0.014 0.000 0.960 74 T CB 0.975 69.836 68.868 -0.011 0.000 0.948 74 T HN 0.402 nan 8.240 nan 0.000 0.438 75 I N 4.150 124.665 120.570 -0.092 0.000 2.354 75 I HA 0.436 4.606 4.170 -0.000 0.000 0.286 75 I C -0.492 175.559 176.117 -0.110 0.000 1.007 75 I CA -0.727 60.516 61.300 -0.095 0.000 1.167 75 I CB 1.207 39.134 38.000 -0.122 0.000 1.320 75 I HN 0.468 nan 8.210 nan 0.000 0.458 76 I N 6.826 127.361 120.570 -0.058 0.000 2.336 76 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 76 I C 0.330 176.418 176.117 -0.050 0.000 0.991 76 I CA -0.316 60.982 61.300 -0.002 0.000 1.227 76 I CB 1.028 39.061 38.000 0.054 0.000 1.366 76 I HN 0.446 nan 8.210 nan 0.000 0.466 77 M N 4.087 123.652 119.600 -0.059 0.000 2.336 77 M HA 0.268 4.748 4.480 -0.000 0.000 0.256 77 M C 1.176 177.442 176.300 -0.057 0.000 1.176 77 M CA -0.290 54.943 55.300 -0.112 0.000 0.948 77 M CB 0.180 32.654 32.600 -0.209 0.000 1.393 77 M HN 0.431 nan 8.290 nan 0.000 0.528 78 N N 0.409 119.083 118.700 -0.044 0.000 2.521 78 N HA -0.019 4.720 4.740 -0.000 0.000 0.188 78 N C 1.147 176.652 175.510 -0.008 0.000 1.146 78 N CA 0.467 53.503 53.050 -0.023 0.000 0.893 78 N CB -0.028 38.462 38.487 0.005 0.000 0.975 78 N HN 0.791 nan 8.380 nan 0.000 0.451 79 G N 0.001 108.779 108.800 -0.037 0.000 2.956 79 G HA2 0.127 4.087 3.960 -0.000 0.000 0.207 79 G HA3 0.127 4.087 3.960 -0.000 0.000 0.207 79 G C 1.231 176.158 174.900 0.045 0.000 1.162 79 G CA 0.370 45.508 45.100 0.065 0.000 0.796 79 G HN 0.305 nan 8.290 nan 0.000 0.527 80 A N 0.200 122.907 122.820 -0.187 0.000 2.229 80 A HA 0.262 4.582 4.320 -0.000 0.000 0.211 80 A C 0.901 178.419 177.584 -0.109 0.000 1.193 80 A CA -0.341 51.442 52.037 -0.424 0.000 0.879 80 A CB 0.156 18.573 19.000 -0.971 0.000 0.911 80 A HN 0.274 nan 8.150 nan 0.000 0.492 81 N N 1.274 119.953 118.700 -0.035 0.000 2.508 81 N HA 0.181 4.921 4.740 -0.000 0.000 0.264 81 N C -0.465 175.146 175.510 0.170 0.000 1.216 81 N CA 0.379 53.457 53.050 0.047 0.000 0.943 81 N CB 0.144 38.637 38.487 0.010 0.000 1.113 81 N HN 0.507 nan 8.380 nan 0.000 0.447 82 H N -0.166 118.871 119.070 -0.055 0.000 2.615 82 H HA 0.308 4.864 4.556 -0.000 0.000 0.346 82 H C 0.172 175.491 175.328 -0.016 0.000 1.200 82 H CA -0.939 55.087 56.048 -0.037 0.000 1.264 82 H CB 2.059 31.797 29.762 -0.041 0.000 1.699 82 H HN 0.317 nan 8.280 nan 0.000 0.567 83 R N 1.626 122.205 120.500 0.131 0.000 2.543 83 R HA 0.051 4.390 4.340 -0.000 0.000 0.277 83 R C 0.487 176.839 176.300 0.086 0.000 1.074 83 R CA 0.108 56.258 56.100 0.083 0.000 1.076 83 R CB 0.390 30.731 30.300 0.068 0.000 0.993 83 R HN 0.695 nan 8.270 nan 0.000 0.459 84 M N 2.334 121.967 119.600 0.054 0.000 2.511 84 M HA 0.174 4.654 4.480 -0.000 0.000 0.387 84 M C -0.427 175.891 176.300 0.029 0.000 1.112 84 M CA -0.396 54.928 55.300 0.040 0.000 0.921 84 M CB 0.895 33.507 32.600 0.020 0.000 1.501 84 M HN 0.482 nan 8.290 nan 0.000 0.538 85 D N 1.313 121.732 120.400 0.031 0.000 2.317 85 D HA 0.161 4.801 4.640 -0.000 0.000 0.211 85 D C 1.031 177.345 176.300 0.024 0.000 0.966 85 D CA 0.993 55.007 54.000 0.023 0.000 0.876 85 D CB 0.365 41.178 40.800 0.021 0.000 0.927 85 D HN 0.490 nan 8.370 nan 0.000 0.519 86 G N 0.121 108.943 108.800 0.036 0.000 3.265 86 G HA2 0.268 4.227 3.960 -0.000 0.000 0.171 86 G HA3 0.268 4.227 3.960 -0.000 0.000 0.171 86 G C -0.964 173.970 174.900 0.057 0.000 1.110 86 G CA -0.244 44.879 45.100 0.039 0.000 0.855 86 G HN 0.137 nan 8.290 nan 0.000 0.658 87 S N 0.025 115.776 115.700 0.086 0.000 2.562 87 S HA 0.340 4.810 4.470 -0.000 0.000 0.281 87 S C 1.664 176.339 174.600 0.125 0.000 1.333 87 S CA 0.677 58.943 58.200 0.110 0.000 1.052 87 S CB 0.804 64.110 63.200 0.178 0.000 0.884 87 S HN 0.939 nan 8.310 nan 0.000 0.506 88 T N 2.590 117.212 114.554 0.112 0.000 3.129 88 T HA 0.091 4.441 4.350 -0.000 0.000 0.251 88 T C 0.422 175.257 174.700 0.225 0.000 1.117 88 T CA -0.027 62.160 62.100 0.145 0.000 1.034 88 T CB -0.407 68.489 68.868 0.047 0.000 0.968 88 T HN 0.611 nan 8.240 nan 0.000 0.526 89 Y N 4.683 124.968 120.300 -0.025 0.000 2.496 89 Y HA 0.301 4.851 4.550 -0.000 0.000 0.334 89 Y C -2.109 173.678 175.900 -0.188 0.000 1.080 89 Y CA -2.848 55.143 58.100 -0.182 0.000 1.355 89 Y CB 0.906 39.038 38.460 -0.545 0.000 1.193 89 Y HN 0.062 nan 8.280 nan 0.000 0.523 90 P HA 0.048 nan 4.420 nan 0.000 0.225 90 P C 0.269 177.506 177.300 -0.106 0.000 1.813 90 P CA 0.327 63.250 63.100 -0.295 0.000 1.013 90 P CB -0.615 30.846 31.700 -0.399 0.000 1.961 91 F N 2.254 122.233 119.950 0.049 0.000 2.091 91 F HA -0.309 4.218 4.527 -0.000 0.000 0.299 91 F C 2.321 178.347 175.800 0.375 0.000 1.103 91 F CA 2.278 60.379 58.000 0.168 0.000 1.228 91 F CB -1.278 37.569 39.000 -0.253 0.000 0.984 91 F HN 0.242 nan 8.300 nan 0.000 0.477 92 N N 0.409 119.354 118.700 0.408 0.000 2.417 92 N HA -0.216 4.524 4.740 -0.000 0.000 0.187 92 N C 1.415 177.037 175.510 0.186 0.000 1.027 92 N CA 1.121 54.351 53.050 0.300 0.000 0.891 92 N CB -0.552 38.033 38.487 0.163 0.000 0.956 92 N HN 0.235 nan 8.380 nan 0.000 0.442 93 L N -1.035 120.220 121.223 0.055 0.000 2.240 93 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 93 L C 0.897 177.590 176.870 -0.294 0.000 1.106 93 L CA 1.160 55.856 54.840 -0.241 0.000 0.793 93 L CB -0.379 41.334 42.059 -0.576 0.000 0.927 93 L HN 0.183 nan 8.230 nan 0.000 0.446 94 F N -0.881 119.194 119.950 0.209 0.000 2.765 94 F HA 0.385 4.912 4.527 0.000 0.000 0.302 94 F C 1.834 177.693 175.800 0.098 0.000 1.111 94 F CA 0.297 58.397 58.000 0.165 0.000 1.359 94 F CB -0.861 38.290 39.000 0.252 0.000 1.097 94 F HN 0.137 nan 8.300 nan 0.000 0.577 95 G N 1.005 109.970 108.800 0.275 0.000 2.582 95 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.288 95 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.288 95 G C 0.462 175.395 174.900 0.055 0.000 1.247 95 G CA 0.131 45.325 45.100 0.157 0.000 0.972 95 G HN 0.414 nan 8.290 nan 0.000 0.557 96 N N 0.691 119.380 118.700 -0.017 0.000 2.714 96 N HA -0.186 4.554 4.740 -0.000 0.000 0.252 96 N C 1.467 176.901 175.510 -0.128 0.000 1.014 96 N CA 2.323 55.313 53.050 -0.100 0.000 0.735 96 N CB -1.280 37.100 38.487 -0.179 0.000 0.924 96 N HN 2.459 nan 8.380 nan 0.000 0.540 97 G N -1.438 107.360 108.800 -0.003 0.000 2.284 97 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 97 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 97 G C 0.455 175.519 174.900 0.274 0.000 1.009 97 G CA 0.256 45.399 45.100 0.073 0.000 0.625 97 G HN 0.329 nan 8.290 nan 0.000 0.501 98 W N 1.981 123.365 121.300 0.139 0.000 2.800 98 W HA 0.346 5.006 4.660 -0.000 0.000 0.249 98 W C 2.010 178.616 176.519 0.146 0.000 1.294 98 W CA 1.105 58.600 57.345 0.250 0.000 1.402 98 W CB -0.318 29.363 29.460 0.369 0.000 1.126 98 W HN 0.576 nan 8.180 nan 0.000 0.652 99 E N 0.783 121.134 120.200 0.251 0.000 2.160 99 E HA -0.229 4.120 4.350 -0.000 0.000 0.195 99 E C 1.744 178.343 176.600 -0.002 0.000 0.991 99 E CA 1.651 58.121 56.400 0.118 0.000 0.810 99 E CB -0.585 29.152 29.700 0.061 0.000 0.742 99 E HN 0.255 nan 8.360 nan 0.000 0.466 100 K N 0.354 120.673 120.400 -0.135 0.000 2.293 100 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 100 K C 1.099 177.481 176.600 -0.363 0.000 1.045 100 K CA 1.389 57.501 56.287 -0.293 0.000 0.933 100 K CB -0.327 31.914 32.500 -0.432 0.000 0.736 100 K HN 0.366 nan 8.250 nan 0.000 0.463 101 H N 0.146 119.249 119.070 0.054 0.000 2.524 101 H HA 0.160 4.716 4.556 -0.000 0.000 0.280 101 H C 0.454 175.804 175.328 0.036 0.000 1.018 101 H CA -0.344 55.714 56.048 0.018 0.000 1.165 101 H CB -0.420 29.318 29.762 -0.039 0.000 1.411 101 H HN 0.187 nan 8.280 nan 0.000 0.569 102 M N 3.197 122.848 119.600 0.085 0.000 2.234 102 M HA 0.031 4.510 4.480 -0.000 0.000 0.326 102 M C -2.261 174.070 176.300 0.051 0.000 1.077 102 M CA -0.664 54.671 55.300 0.058 0.000 1.052 102 M CB 0.551 33.164 32.600 0.021 0.000 1.607 102 M HN -0.071 nan 8.290 nan 0.000 0.445 103 P HA 0.331 nan 4.420 nan 0.000 0.290 103 P C -1.762 175.550 177.300 0.021 0.000 1.275 103 P CA -0.576 62.544 63.100 0.034 0.000 0.841 103 P CB 0.732 32.450 31.700 0.031 0.000 1.042 104 K N 1.621 122.033 120.400 0.021 0.000 2.237 104 K HA 0.229 4.549 4.320 -0.000 0.000 0.270 104 K C 1.347 177.956 176.600 0.016 0.000 1.015 104 K CA -0.573 55.723 56.287 0.014 0.000 0.949 104 K CB 0.445 32.953 32.500 0.014 0.000 0.976 104 K HN 0.321 nan 8.250 nan 0.000 0.472 105 L N 1.613 122.844 121.223 0.013 0.000 2.043 105 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 105 L C 1.576 178.457 176.870 0.018 0.000 1.075 105 L CA 1.501 56.351 54.840 0.017 0.000 0.752 105 L CB -0.474 41.595 42.059 0.016 0.000 0.891 105 L HN 0.802 nan 8.230 nan 0.000 0.432 106 D N -1.269 119.140 120.400 0.016 0.000 2.390 106 D HA -0.170 4.470 4.640 -0.000 0.000 0.235 106 D C 1.615 177.925 176.300 0.017 0.000 1.040 106 D CA 0.649 54.658 54.000 0.015 0.000 0.923 106 D CB -0.152 40.655 40.800 0.012 0.000 0.886 106 D HN 0.455 nan 8.370 nan 0.000 0.532 107 Q N -0.460 119.352 119.800 0.019 0.000 2.392 107 Q HA 0.244 4.584 4.340 -0.000 0.000 0.219 107 Q C 0.594 176.610 176.000 0.025 0.000 0.895 107 Q CA -0.139 55.678 55.803 0.022 0.000 0.929 107 Q CB 0.938 29.692 28.738 0.025 0.000 1.077 107 Q HN 0.309 nan 8.270 nan 0.000 0.532 108 L N 3.839 125.077 121.223 0.025 0.000 2.380 108 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 108 L C -2.074 174.811 176.870 0.026 0.000 1.138 108 L CA -1.742 53.115 54.840 0.029 0.000 0.832 108 L CB 0.362 42.439 42.059 0.031 0.000 1.124 108 L HN -0.058 nan 8.230 nan 0.000 0.454 109 P HA 0.305 nan 4.420 nan 0.000 0.287 109 P C -0.815 176.493 177.300 0.014 0.000 1.294 109 P CA -0.054 63.056 63.100 0.017 0.000 0.776 109 P CB 0.900 32.609 31.700 0.014 0.000 0.889 110 I N 2.672 123.249 120.570 0.012 0.000 2.411 110 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 110 I C 1.620 177.739 176.117 0.003 0.000 1.012 110 I CA -0.652 60.654 61.300 0.011 0.000 1.119 110 I CB 1.772 39.784 38.000 0.019 0.000 1.261 110 I HN 0.262 nan 8.210 nan 0.000 0.448 111 K N 5.394 125.791 120.400 -0.005 0.000 1.973 111 K HA 0.325 4.645 4.320 -0.000 0.000 0.212 111 K C 1.004 177.599 176.600 -0.007 0.000 1.047 111 K CA 1.521 57.802 56.287 -0.009 0.000 0.937 111 K CB -0.511 31.978 32.500 -0.018 0.000 0.721 111 K HN 0.989 nan 8.250 nan 0.000 0.440 112 G N -1.147 107.648 108.800 -0.009 0.000 2.367 112 G HA2 0.338 4.298 3.960 -0.000 0.000 0.272 112 G HA3 0.338 4.298 3.960 -0.000 0.000 0.272 112 G C -2.008 172.884 174.900 -0.012 0.000 1.271 112 G CA -0.066 45.030 45.100 -0.006 0.000 0.893 112 G HN 0.283 nan 8.290 nan 0.000 0.485 113 D N 0.725 121.118 120.400 -0.012 0.000 2.283 113 D HA 0.584 5.224 4.640 -0.000 0.000 0.248 113 D C 0.039 176.317 176.300 -0.037 0.000 1.072 113 D CA 0.404 54.392 54.000 -0.019 0.000 0.929 113 D CB 1.407 42.202 40.800 -0.008 0.000 1.182 113 D HN 0.286 nan 8.370 nan 0.000 0.433 114 T N 1.532 116.052 114.554 -0.057 0.000 2.795 114 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 114 T C 0.228 174.896 174.700 -0.053 0.000 0.980 114 T CA -0.435 61.627 62.100 -0.062 0.000 1.012 114 T CB 0.475 69.290 68.868 -0.089 0.000 0.936 114 T HN 0.150 nan 8.240 nan 0.000 0.457 115 I N 3.878 124.420 120.570 -0.047 0.000 2.468 115 I HA 0.410 4.580 4.170 -0.000 0.000 0.284 115 I C -0.762 175.320 176.117 -0.058 0.000 1.038 115 I CA -0.600 60.672 61.300 -0.047 0.000 1.083 115 I CB 1.590 39.568 38.000 -0.037 0.000 1.223 115 I HN 0.492 nan 8.210 nan 0.000 0.443 116 I N 5.473 126.003 120.570 -0.066 0.000 2.312 116 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 116 I C 1.211 177.256 176.117 -0.120 0.000 1.008 116 I CA -0.041 61.208 61.300 -0.085 0.000 1.226 116 I CB 1.379 39.335 38.000 -0.072 0.000 1.371 116 I HN 0.659 nan 8.210 nan 0.000 0.468 117 G N 6.120 114.828 108.800 -0.153 0.000 2.418 117 G HA2 0.046 4.006 3.960 -0.000 0.000 0.276 117 G HA3 0.046 4.006 3.960 -0.000 0.000 0.276 117 G C 0.068 174.766 174.900 -0.337 0.000 1.442 117 G CA -0.468 44.494 45.100 -0.230 0.000 1.066 117 G HN 0.638 nan 8.290 nan 0.000 0.553 118 N N -0.233 118.109 118.700 -0.597 0.000 2.489 118 N HA 0.217 4.957 4.740 -0.000 0.000 0.284 118 N C -0.332 174.709 175.510 -0.782 0.000 1.158 118 N CA -0.205 52.353 53.050 -0.821 0.000 0.965 118 N CB 1.333 38.831 38.487 -1.648 0.000 1.195 118 N HN 0.567 nan 8.380 nan 0.000 0.506 119 D N -0.272 119.862 120.400 -0.443 0.000 2.701 119 D HA -0.166 4.474 4.640 -0.000 0.000 0.235 119 D C -1.334 174.901 176.300 -0.108 0.000 1.155 119 D CA 0.492 54.416 54.000 -0.127 0.000 0.649 119 D CB -0.731 40.036 40.800 -0.054 0.000 1.050 119 D HN 0.154 nan 8.370 nan 0.000 0.425 120 V N 1.100 120.959 119.914 -0.093 0.000 2.472 120 V HA 0.486 4.606 4.120 -0.000 0.000 0.290 120 V C 0.083 176.252 176.094 0.125 0.000 1.037 120 V CA -0.685 61.593 62.300 -0.037 0.000 0.908 120 V CB 1.500 33.263 31.823 -0.101 0.000 0.985 120 V HN 0.343 nan 8.190 nan 0.000 0.454 121 W N 7.124 128.388 121.300 -0.060 0.000 2.361 121 W HA 0.690 5.350 4.660 -0.000 0.000 0.314 121 W C -0.966 175.525 176.519 -0.048 0.000 1.041 121 W CA -1.694 55.630 57.345 -0.034 0.000 1.241 121 W CB 0.948 30.409 29.460 0.002 0.000 1.279 121 W HN 0.379 nan 8.180 nan 0.000 0.436 122 I N 7.072 127.645 120.570 0.005 0.000 2.382 122 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 122 I C 1.175 177.131 176.117 -0.269 0.000 1.007 122 I CA -0.827 60.363 61.300 -0.183 0.000 1.142 122 I CB 0.944 38.904 38.000 -0.067 0.000 1.289 122 I HN 0.558 nan 8.210 nan 0.000 0.453 123 G N 5.222 113.736 108.800 -0.476 0.000 2.667 123 G HA2 0.118 4.078 3.960 -0.000 0.000 0.250 123 G HA3 0.118 4.078 3.960 -0.000 0.000 0.250 123 G C -0.064 174.760 174.900 -0.126 0.000 1.212 123 G CA -0.602 44.283 45.100 -0.358 0.000 0.874 123 G HN 0.750 nan 8.290 nan 0.000 0.561 124 K N -0.168 120.198 120.400 -0.056 0.000 2.469 124 K HA 0.034 4.354 4.320 -0.000 0.000 0.274 124 K C -0.423 176.172 176.600 -0.008 0.000 0.983 124 K CA 0.483 56.768 56.287 -0.003 0.000 0.974 124 K CB 0.403 32.910 32.500 0.013 0.000 0.913 124 K HN 0.409 nan 8.250 nan 0.000 0.493 125 D N -0.365 120.051 120.400 0.026 0.000 2.983 125 D HA -0.143 4.497 4.640 -0.000 0.000 0.225 125 D C -0.442 175.859 176.300 0.001 0.000 1.174 125 D CA 0.798 54.811 54.000 0.021 0.000 0.831 125 D CB -1.380 39.426 40.800 0.010 0.000 1.104 125 D HN 0.334 nan 8.370 nan 0.000 0.421 126 V N 0.463 120.374 119.914 -0.006 0.000 2.649 126 V HA 0.293 4.413 4.120 -0.000 0.000 0.292 126 V C 0.880 176.971 176.094 -0.006 0.000 1.055 126 V CA -0.413 61.872 62.300 -0.025 0.000 1.023 126 V CB 2.042 33.836 31.823 -0.049 0.000 0.992 126 V HN -0.060 nan 8.190 nan 0.000 0.480 127 V N 6.230 126.135 119.914 -0.015 0.000 2.448 127 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 127 V C -0.222 175.860 176.094 -0.021 0.000 1.025 127 V CA -0.416 61.877 62.300 -0.011 0.000 0.859 127 V CB 1.766 33.584 31.823 -0.009 0.000 0.988 127 V HN 0.645 nan 8.190 nan 0.000 0.431 128 I N 5.849 126.406 120.570 -0.022 0.000 2.355 128 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 128 I C 0.051 176.146 176.117 -0.037 0.000 0.999 128 I CA -0.387 60.894 61.300 -0.032 0.000 1.163 128 I CB 1.448 39.428 38.000 -0.032 0.000 1.316 128 I HN 0.408 nan 8.210 nan 0.000 0.454 129 M N 7.325 126.902 119.600 -0.037 0.000 2.198 129 M HA 0.324 4.804 4.480 -0.000 0.000 0.315 129 M C -2.242 174.030 176.300 -0.047 0.000 1.134 129 M CA -2.692 52.584 55.300 -0.040 0.000 1.171 129 M CB -0.666 31.911 32.600 -0.038 0.000 1.413 129 M HN 0.128 nan 8.290 nan 0.000 0.467 130 P HA 0.145 nan 4.420 nan 0.000 0.266 130 P C 0.325 177.598 177.300 -0.046 0.000 1.195 130 P CA 0.472 63.539 63.100 -0.055 0.000 0.768 130 P CB 0.219 31.888 31.700 -0.052 0.000 0.838 131 G N 1.057 109.829 108.800 -0.048 0.000 2.338 131 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.296 131 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.296 131 G C -0.113 174.767 174.900 -0.034 0.000 1.040 131 G CA -0.133 44.945 45.100 -0.036 0.000 1.004 131 G HN 0.462 nan 8.290 nan 0.000 0.509 132 V N -0.199 119.691 119.914 -0.040 0.000 2.769 132 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 132 V C 0.437 176.508 176.094 -0.038 0.000 1.058 132 V CA -0.948 61.330 62.300 -0.037 0.000 0.952 132 V CB 2.166 33.965 31.823 -0.040 0.000 1.019 132 V HN 0.411 nan 8.190 nan 0.000 0.445 133 K N 3.223 123.602 120.400 -0.034 0.000 2.345 133 K HA 0.651 4.971 4.320 -0.000 0.000 0.255 133 K C -1.566 175.008 176.600 -0.042 0.000 0.934 133 K CA -0.583 55.682 56.287 -0.036 0.000 0.801 133 K CB 1.476 33.961 32.500 -0.026 0.000 1.137 133 K HN 0.637 nan 8.250 nan 0.000 0.424 134 I N 3.786 124.323 120.570 -0.056 0.000 2.382 134 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 134 I C 0.771 176.834 176.117 -0.090 0.000 1.007 134 I CA -0.896 60.362 61.300 -0.070 0.000 1.142 134 I CB 1.613 39.567 38.000 -0.077 0.000 1.289 134 I HN 0.735 nan 8.210 nan 0.000 0.453 135 G N 4.677 113.428 108.800 -0.082 0.000 2.667 135 G HA2 0.083 4.043 3.960 -0.000 0.000 0.250 135 G HA3 0.083 4.043 3.960 -0.000 0.000 0.250 135 G C -0.121 174.663 174.900 -0.193 0.000 1.212 135 G CA -0.434 44.609 45.100 -0.096 0.000 0.874 135 G HN 0.565 nan 8.290 nan 0.000 0.561 136 D N -0.312 119.952 120.400 -0.228 0.000 2.472 136 D HA 0.263 4.903 4.640 -0.000 0.000 0.237 136 D C 1.495 177.353 176.300 -0.737 0.000 1.141 136 D CA 1.562 55.288 54.000 -0.456 0.000 0.875 136 D CB 0.869 41.482 40.800 -0.312 0.000 1.192 136 D HN 0.824 nan 8.370 nan 0.000 0.450 137 G N 1.005 109.314 108.800 -0.818 0.000 2.186 137 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.266 137 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.266 137 G C 0.573 175.162 174.900 -0.518 0.000 0.982 137 G CA 0.621 45.159 45.100 -0.936 0.000 0.670 137 G HN 0.843 nan 8.290 nan 0.000 0.533 138 A N -0.606 122.015 122.820 -0.331 0.000 2.366 138 A HA 0.719 5.039 4.320 -0.000 0.000 0.249 138 A C 0.400 177.950 177.584 -0.057 0.000 1.084 138 A CA 0.223 52.169 52.037 -0.152 0.000 0.794 138 A CB 0.459 19.385 19.000 -0.124 0.000 1.034 138 A HN 0.832 nan 8.150 nan 0.000 0.491 139 I N 1.260 121.809 120.570 -0.036 0.000 2.478 139 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 139 I C -1.054 174.983 176.117 -0.134 0.000 1.042 139 I CA -0.651 60.633 61.300 -0.026 0.000 1.067 139 I CB 2.016 40.048 38.000 0.053 0.000 1.233 139 I HN 0.260 nan 8.210 nan 0.000 0.431 140 V N 5.362 125.141 119.914 -0.224 0.000 2.370 140 V HA 0.504 4.624 4.120 -0.000 0.000 0.283 140 V C 0.631 176.522 176.094 -0.338 0.000 1.023 140 V CA -0.654 61.510 62.300 -0.226 0.000 0.857 140 V CB 1.531 33.249 31.823 -0.175 0.000 0.985 140 V HN 0.846 nan 8.190 nan 0.000 0.443 141 A N 4.284 126.948 122.820 -0.260 0.000 2.462 141 A HA 0.676 4.996 4.320 -0.000 0.000 0.243 141 A C 0.931 178.377 177.584 -0.230 0.000 1.076 141 A CA 0.351 52.226 52.037 -0.270 0.000 0.773 141 A CB 0.196 19.094 19.000 -0.170 0.000 1.010 141 A HN 1.495 nan 8.150 nan 0.000 0.493 142 A N 2.508 125.187 122.820 -0.236 0.000 2.577 142 A HA 0.260 4.580 4.320 -0.000 0.000 0.233 142 A C 0.946 178.470 177.584 -0.102 0.000 1.076 142 A CA 0.566 52.509 52.037 -0.157 0.000 0.767 142 A CB -0.331 18.601 19.000 -0.114 0.000 1.017 142 A HN 1.330 nan 8.150 nan 0.000 0.511 143 N N -0.434 118.224 118.700 -0.070 0.000 2.727 143 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 143 N C -0.292 175.186 175.510 -0.053 0.000 1.048 143 N CA 1.278 54.299 53.050 -0.048 0.000 0.714 143 N CB -1.217 37.248 38.487 -0.037 0.000 0.959 143 N HN 0.592 nan 8.380 nan 0.000 0.544 144 S N -0.460 115.201 115.700 -0.064 0.000 2.718 144 S HA 0.689 5.159 4.470 -0.000 0.000 0.300 144 S C 0.326 174.898 174.600 -0.047 0.000 1.117 144 S CA -0.600 57.563 58.200 -0.061 0.000 1.002 144 S CB 2.896 66.048 63.200 -0.080 0.000 1.092 144 S HN 0.046 nan 8.310 nan 0.000 0.542 145 V N 2.427 122.315 119.914 -0.042 0.000 2.447 145 V HA 0.310 4.430 4.120 -0.000 0.000 0.292 145 V C -0.813 175.258 176.094 -0.038 0.000 1.021 145 V CA -0.677 61.602 62.300 -0.035 0.000 0.850 145 V CB 1.582 33.387 31.823 -0.029 0.000 1.005 145 V HN 0.678 nan 8.190 nan 0.000 0.426 146 V N 6.146 126.036 119.914 -0.039 0.000 2.353 146 V HA 0.159 4.279 4.120 -0.000 0.000 0.264 146 V C 0.983 177.056 176.094 -0.036 0.000 1.049 146 V CA 0.028 62.304 62.300 -0.040 0.000 0.896 146 V CB 1.046 32.843 31.823 -0.044 0.000 1.025 146 V HN 0.793 nan 8.190 nan 0.000 0.475 147 V N 1.932 121.826 119.914 -0.033 0.000 3.660 147 V HA 0.373 4.493 4.120 -0.000 0.000 0.276 147 V C 0.466 176.543 176.094 -0.029 0.000 1.317 147 V CA 0.390 62.671 62.300 -0.031 0.000 1.097 147 V CB -0.767 31.038 31.823 -0.029 0.000 0.863 147 V HN 0.893 nan 8.190 nan 0.000 0.438 148 K N -0.941 119.442 120.400 -0.029 0.000 2.533 148 K HA 0.592 4.912 4.320 -0.000 0.000 0.272 148 K C -1.576 175.008 176.600 -0.027 0.000 0.985 148 K CA -0.876 55.395 56.287 -0.025 0.000 0.876 148 K CB 0.864 33.352 32.500 -0.021 0.000 1.452 148 K HN -0.087 nan 8.250 nan 0.000 0.439 149 D N 0.701 121.087 120.400 -0.023 0.000 2.406 149 D HA 0.114 4.754 4.640 -0.000 0.000 0.234 149 D C -0.192 176.094 176.300 -0.023 0.000 1.196 149 D CA 0.416 54.402 54.000 -0.023 0.000 0.881 149 D CB 0.362 41.152 40.800 -0.016 0.000 1.205 149 D HN 0.425 nan 8.370 nan 0.000 0.453 150 I N 1.014 121.568 120.570 -0.027 0.000 2.478 150 I HA 0.353 4.522 4.170 -0.000 0.000 0.287 150 I C 0.310 176.416 176.117 -0.019 0.000 1.042 150 I CA -0.997 60.287 61.300 -0.027 0.000 1.067 150 I CB 1.667 39.642 38.000 -0.042 0.000 1.233 150 I HN 0.345 nan 8.210 nan 0.000 0.431 151 A N 8.263 131.082 122.820 -0.001 0.000 2.475 151 A HA 0.394 4.714 4.320 -0.000 0.000 0.239 151 A C -2.440 175.156 177.584 0.020 0.000 1.087 151 A CA -0.622 51.426 52.037 0.020 0.000 0.779 151 A CB -0.609 18.413 19.000 0.038 0.000 1.036 151 A HN 0.415 nan 8.150 nan 0.000 0.506 152 P HA 0.280 nan 4.420 nan 0.000 0.271 152 P C -0.761 176.647 177.300 0.180 0.000 1.216 152 P CA 0.354 63.495 63.100 0.069 0.000 0.776 152 P CB -0.071 31.738 31.700 0.182 0.000 0.881 153 Y N -1.003 119.335 120.300 0.063 0.000 3.305 153 Y HA -0.220 4.329 4.550 -0.000 0.000 0.212 153 Y C 0.376 176.269 175.900 -0.012 0.000 1.248 153 Y CA 0.384 58.517 58.100 0.056 0.000 1.359 153 Y CB -1.617 36.931 38.460 0.146 0.000 1.407 153 Y HN 0.333 nan 8.280 nan 0.000 0.572 154 M N 0.673 120.301 119.600 0.047 0.000 2.528 154 M HA 0.486 4.966 4.480 -0.000 0.000 0.321 154 M C -0.408 175.878 176.300 -0.024 0.000 1.153 154 M CA -1.077 54.231 55.300 0.013 0.000 0.951 154 M CB 1.852 34.458 32.600 0.011 0.000 1.705 154 M HN 0.200 nan 8.290 nan 0.000 0.451 155 L N 2.655 123.858 121.223 -0.032 0.000 2.272 155 L HA 0.833 5.173 4.340 -0.000 0.000 0.289 155 L C -0.862 175.977 176.870 -0.050 0.000 1.032 155 L CA 0.049 54.861 54.840 -0.047 0.000 0.810 155 L CB 0.863 42.896 42.059 -0.044 0.000 1.205 155 L HN 0.783 nan 8.230 nan 0.000 0.422 156 A N 3.229 126.008 122.820 -0.067 0.000 2.423 156 A HA 1.019 5.339 4.320 -0.000 0.000 0.304 156 A C -0.254 177.282 177.584 -0.081 0.000 1.104 156 A CA -0.033 51.966 52.037 -0.063 0.000 0.757 156 A CB 1.588 20.553 19.000 -0.057 0.000 1.313 156 A HN 1.160 nan 8.150 nan 0.000 0.423 157 G N -1.360 107.399 108.800 -0.067 0.000 2.601 157 G HA2 0.845 4.804 3.960 -0.000 0.000 0.291 157 G HA3 0.845 4.804 3.960 -0.000 0.000 0.291 157 G C -0.175 174.692 174.900 -0.055 0.000 1.456 157 G CA 0.291 45.347 45.100 -0.074 0.000 0.804 157 G HN 2.543 nan 8.290 nan 0.000 0.499 158 G N -0.281 108.487 108.800 -0.054 0.000 2.525 158 G HA2 0.377 4.337 3.960 -0.000 0.000 0.685 158 G HA3 0.377 4.337 3.960 -0.000 0.000 0.685 158 G C -1.139 173.738 174.900 -0.038 0.000 1.290 158 G CA -0.025 45.050 45.100 -0.041 0.000 0.915 158 G HN 1.769 nan 8.290 nan 0.000 0.548 159 N N 1.203 119.885 118.700 -0.031 0.000 2.609 159 N HA 0.543 5.283 4.740 -0.000 0.000 0.268 159 N C -1.888 173.607 175.510 -0.025 0.000 1.106 159 N CA -1.059 51.974 53.050 -0.028 0.000 0.823 159 N CB 1.299 39.771 38.487 -0.026 0.000 1.263 159 N HN 0.692 nan 8.380 nan 0.000 0.533 160 P HA 0.335 nan 4.420 nan 0.000 0.275 160 P C -0.518 176.764 177.300 -0.030 0.000 1.228 160 P CA -0.528 62.555 63.100 -0.028 0.000 0.786 160 P CB 0.915 32.600 31.700 -0.025 0.000 0.927 161 A N 3.169 125.968 122.820 -0.035 0.000 2.477 161 A HA 0.267 4.587 4.320 -0.000 0.000 0.246 161 A C 0.246 177.809 177.584 -0.035 0.000 1.078 161 A CA -0.169 51.843 52.037 -0.040 0.000 0.770 161 A CB -0.311 18.660 19.000 -0.049 0.000 1.011 161 A HN 0.645 nan 8.150 nan 0.000 0.494 162 N N 0.990 119.670 118.700 -0.034 0.000 2.262 162 N HA 0.268 5.008 4.740 -0.000 0.000 0.295 162 N C -1.122 174.370 175.510 -0.029 0.000 1.161 162 N CA -0.557 52.477 53.050 -0.027 0.000 0.767 162 N CB 1.686 40.160 38.487 -0.022 0.000 1.499 162 N HN 0.733 nan 8.380 nan 0.000 0.476 163 E N 0.914 121.101 120.200 -0.022 0.000 2.344 163 E HA 0.135 4.485 4.350 -0.000 0.000 0.270 163 E C 0.666 177.255 176.600 -0.017 0.000 1.021 163 E CA 0.145 56.533 56.400 -0.020 0.000 0.887 163 E CB 1.089 30.783 29.700 -0.010 0.000 0.997 163 E HN 0.472 nan 8.360 nan 0.000 0.429 164 I N 2.951 123.509 120.570 -0.021 0.000 2.681 164 I HA 0.018 4.188 4.170 -0.000 0.000 0.247 164 I C 0.591 176.701 176.117 -0.011 0.000 1.091 164 I CA 0.534 61.823 61.300 -0.018 0.000 1.442 164 I CB 0.161 38.146 38.000 -0.024 0.000 1.219 164 I HN 0.419 nan 8.210 nan 0.000 0.451 165 K N 0.713 121.105 120.400 -0.013 0.000 2.568 165 K HA 0.386 4.706 4.320 -0.000 0.000 0.273 165 K C -1.400 175.193 176.600 -0.011 0.000 0.951 165 K CA -0.776 55.506 56.287 -0.008 0.000 0.854 165 K CB 1.420 33.915 32.500 -0.008 0.000 1.424 165 K HN -0.083 nan 8.250 nan 0.000 0.427 166 Q N 1.562 121.363 119.800 0.002 0.000 2.337 166 Q HA 0.133 4.473 4.340 -0.000 0.000 0.270 166 Q C 0.749 176.719 176.000 -0.051 0.000 1.002 166 Q CA 0.004 55.812 55.803 0.009 0.000 0.888 166 Q CB 1.210 29.974 28.738 0.043 0.000 1.222 166 Q HN 0.473 nan 8.270 nan 0.000 0.400 167 R N 1.554 121.979 120.500 -0.126 0.000 2.096 167 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 167 R C 0.020 175.938 176.300 -0.637 0.000 1.127 167 R CA 1.223 57.059 56.100 -0.440 0.000 0.968 167 R CB 0.185 30.130 30.300 -0.591 0.000 0.861 167 R HN 0.438 nan 8.270 nan 0.000 0.440 168 F N -0.410 119.582 119.950 0.071 0.000 2.715 168 F HA 0.147 4.674 4.527 -0.000 0.000 0.318 168 F C -0.361 175.447 175.800 0.014 0.000 1.141 168 F CA -1.683 56.332 58.000 0.024 0.000 0.950 168 F CB 0.772 39.760 39.000 -0.019 0.000 1.374 168 F HN -0.067 nan 8.300 nan 0.000 0.477 169 D N 1.181 121.715 120.400 0.223 0.000 2.423 169 D HA -0.033 4.607 4.640 -0.000 0.000 0.238 169 D C 0.598 176.955 176.300 0.095 0.000 1.142 169 D CA -0.149 53.921 54.000 0.115 0.000 0.884 169 D CB 1.235 42.080 40.800 0.074 0.000 1.199 169 D HN 0.444 nan 8.370 nan 0.000 0.438 170 Q N 1.177 121.019 119.800 0.070 0.000 2.082 170 Q HA -0.234 4.106 4.340 -0.000 0.000 0.211 170 Q C 1.380 177.402 176.000 0.036 0.000 1.002 170 Q CA 1.599 57.437 55.803 0.058 0.000 0.868 170 Q CB -0.456 28.310 28.738 0.046 0.000 0.931 170 Q HN 0.651 nan 8.270 nan 0.000 0.414 171 D N -0.612 119.802 120.400 0.023 0.000 2.269 171 D HA -0.175 4.465 4.640 -0.000 0.000 0.191 171 D C 1.771 178.057 176.300 -0.024 0.000 1.007 171 D CA 2.454 56.455 54.000 0.001 0.000 0.855 171 D CB -0.118 40.679 40.800 -0.004 0.000 0.979 171 D HN 0.290 nan 8.370 nan 0.000 0.452 172 T N 1.402 115.930 114.554 -0.044 0.000 2.624 172 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 172 T C 2.239 176.860 174.700 -0.132 0.000 1.041 172 T CA 1.665 63.691 62.100 -0.123 0.000 1.159 172 T CB -0.492 68.252 68.868 -0.206 0.000 0.863 172 T HN 0.235 nan 8.240 nan 0.000 0.434 173 I N 1.518 122.046 120.570 -0.071 0.000 2.151 173 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 173 I C 2.325 178.421 176.117 -0.034 0.000 1.080 173 I CA 1.640 62.877 61.300 -0.105 0.000 1.339 173 I CB -0.665 37.357 38.000 0.037 0.000 1.039 173 I HN 0.350 nan 8.210 nan 0.000 0.409 174 N N 0.232 118.935 118.700 0.005 0.000 2.104 174 N HA -0.245 4.495 4.740 -0.000 0.000 0.190 174 N C 1.883 177.397 175.510 0.007 0.000 1.024 174 N CA 1.198 54.262 53.050 0.023 0.000 0.853 174 N CB -0.143 38.357 38.487 0.021 0.000 1.008 174 N HN 0.459 nan 8.380 nan 0.000 0.424 175 Q N 0.401 120.187 119.800 -0.025 0.000 2.123 175 Q HA -0.014 4.326 4.340 -0.000 0.000 0.199 175 Q C 2.123 178.096 176.000 -0.044 0.000 0.966 175 Q CA 0.700 56.484 55.803 -0.031 0.000 0.845 175 Q CB 0.034 28.743 28.738 -0.047 0.000 0.907 175 Q HN 0.425 nan 8.270 nan 0.000 0.439 176 L N 0.265 121.440 121.223 -0.080 0.000 2.027 176 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 176 L C 2.163 179.042 176.870 0.014 0.000 1.074 176 L CA 0.977 55.770 54.840 -0.077 0.000 0.745 176 L CB -0.218 41.697 42.059 -0.240 0.000 0.898 176 L HN 0.265 nan 8.230 nan 0.000 0.433 177 L N -0.787 120.500 121.223 0.107 0.000 2.275 177 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 177 L C 2.119 179.029 176.870 0.068 0.000 1.119 177 L CA 0.714 55.673 54.840 0.198 0.000 0.790 177 L CB -0.451 41.737 42.059 0.215 0.000 0.919 177 L HN 0.292 nan 8.230 nan 0.000 0.443 178 D N 0.376 120.787 120.400 0.019 0.000 2.110 178 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 178 D C 2.258 178.543 176.300 -0.024 0.000 0.975 178 D CA 1.155 55.158 54.000 0.006 0.000 0.839 178 D CB 0.159 40.966 40.800 0.012 0.000 0.996 178 D HN 0.231 nan 8.370 nan 0.000 0.464 179 I N 0.413 120.951 120.570 -0.053 0.000 2.179 179 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 179 I C 0.739 176.732 176.117 -0.205 0.000 1.088 179 I CA 0.763 62.050 61.300 -0.021 0.000 1.357 179 I CB -0.160 37.846 38.000 0.010 0.000 1.051 179 I HN -0.032 nan 8.210 nan 0.000 0.409 180 K N 1.008 121.030 120.400 -0.631 0.000 3.393 180 K HA -0.195 4.124 4.320 -0.000 0.000 0.272 180 K C 0.717 176.407 176.600 -1.518 0.000 1.004 180 K CA 0.367 55.874 56.287 -1.299 0.000 0.764 180 K CB -1.261 30.850 32.500 -0.648 0.000 1.373 180 K HN 0.704 nan 8.250 nan 0.000 0.458 181 W N -0.108 120.193 121.300 -1.665 0.000 2.364 181 W HA -0.231 4.429 4.660 -0.000 0.000 0.281 181 W C 1.049 176.916 176.519 -1.086 0.000 1.219 181 W CA 1.385 57.495 57.345 -2.058 0.000 1.220 181 W CB -1.221 27.231 29.460 -1.680 0.000 1.127 181 W HN 0.550 nan 8.180 nan 0.000 0.556 182 W N 1.641 122.099 121.300 -1.404 0.000 2.525 182 W HA 0.017 4.677 4.660 -0.000 0.000 0.259 182 W C 1.431 177.805 176.519 -0.242 0.000 1.253 182 W CA 1.025 57.789 57.345 -0.968 0.000 1.262 182 W CB -1.717 27.214 29.460 -0.881 0.000 1.122 182 W HN -0.240 nan 8.180 nan 0.000 0.607 183 N N -0.583 117.987 118.700 -0.217 0.000 2.373 183 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 183 N C 0.156 175.808 175.510 0.237 0.000 1.082 183 N CA 0.237 53.330 53.050 0.071 0.000 0.885 183 N CB -0.341 38.167 38.487 0.035 0.000 0.977 183 N HN 0.004 nan 8.380 nan 0.000 0.462 184 W N 2.427 123.745 121.300 0.030 0.000 2.123 184 W HA 0.217 4.877 4.660 -0.000 0.000 0.351 184 W C -1.865 174.715 176.519 0.101 0.000 1.292 184 W CA -2.093 55.285 57.345 0.056 0.000 1.263 184 W CB -1.231 28.268 29.460 0.065 0.000 1.165 184 W HN -0.070 nan 8.180 nan 0.000 0.590 185 P HA 0.020 nan 4.420 nan 0.000 0.267 185 P C 1.338 178.783 177.300 0.242 0.000 1.205 185 P CA 0.050 63.278 63.100 0.213 0.000 0.765 185 P CB 0.538 32.311 31.700 0.121 0.000 0.828 186 I N 2.288 123.000 120.570 0.236 0.000 2.181 186 I HA -0.369 3.801 4.170 -0.000 0.000 0.247 186 I C 0.979 177.198 176.117 0.171 0.000 1.081 186 I CA 1.918 63.354 61.300 0.226 0.000 1.340 186 I CB 0.016 38.150 38.000 0.223 0.000 1.036 186 I HN 0.323 nan 8.210 nan 0.000 0.417 187 D N 0.189 120.669 120.400 0.133 0.000 2.263 187 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 187 D C 2.221 178.570 176.300 0.083 0.000 0.971 187 D CA 1.247 55.302 54.000 0.092 0.000 0.867 187 D CB -0.141 40.699 40.800 0.067 0.000 0.929 187 D HN 0.338 nan 8.370 nan 0.000 0.492 188 I N 0.503 121.138 120.570 0.107 0.000 2.480 188 I HA -0.028 4.142 4.170 -0.000 0.000 0.251 188 I C 2.485 178.719 176.117 0.196 0.000 1.124 188 I CA 0.120 61.468 61.300 0.080 0.000 1.444 188 I CB -0.567 37.426 38.000 -0.012 0.000 1.098 188 I HN 0.123 nan 8.210 nan 0.000 0.428 189 I N 0.556 121.301 120.570 0.292 0.000 2.315 189 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 189 I C 2.364 178.548 176.117 0.110 0.000 1.117 189 I CA 1.240 62.705 61.300 0.275 0.000 1.404 189 I CB -0.662 37.491 38.000 0.256 0.000 1.071 189 I HN 0.346 nan 8.210 nan 0.000 0.419 190 N N 1.031 119.787 118.700 0.093 0.000 2.272 190 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 190 N C 1.311 176.838 175.510 0.028 0.000 1.014 190 N CA 1.169 54.248 53.050 0.048 0.000 0.870 190 N CB -0.054 38.466 38.487 0.055 0.000 0.975 190 N HN 0.531 nan 8.380 nan 0.000 0.433 191 E N -0.012 120.212 120.200 0.039 0.000 2.479 191 E HA 0.080 4.429 4.350 -0.000 0.000 0.193 191 E C 0.133 176.740 176.600 0.012 0.000 1.049 191 E CA 0.170 56.580 56.400 0.017 0.000 0.870 191 E CB 0.211 29.917 29.700 0.011 0.000 0.944 191 E HN 0.327 nan 8.360 nan 0.000 0.492 192 N N 0.303 119.017 118.700 0.024 0.000 2.194 192 N HA 0.169 4.909 4.740 -0.000 0.000 0.231 192 N C 1.348 176.799 175.510 -0.099 0.000 1.247 192 N CA -0.013 53.038 53.050 0.001 0.000 0.884 192 N CB 0.636 39.193 38.487 0.116 0.000 1.146 192 N HN 0.109 nan 8.380 nan 0.000 0.516 193 I N 0.891 121.391 120.570 -0.116 0.000 2.315 193 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 193 I C 1.649 177.652 176.117 -0.191 0.000 1.125 193 I CA 1.356 62.539 61.300 -0.196 0.000 1.392 193 I CB 0.025 37.947 38.000 -0.131 0.000 1.065 193 I HN 0.005 nan 8.210 nan 0.000 0.424 194 D N 1.060 121.385 120.400 -0.125 0.000 2.117 194 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 194 D C 2.132 178.355 176.300 -0.128 0.000 0.982 194 D CA 1.229 55.164 54.000 -0.109 0.000 0.828 194 D CB -0.082 40.674 40.800 -0.072 0.000 0.967 194 D HN 0.409 nan 8.370 nan 0.000 0.464 195 K N 0.256 120.580 120.400 -0.127 0.000 2.288 195 K HA 0.038 4.358 4.320 -0.000 0.000 0.201 195 K C 2.204 178.677 176.600 -0.212 0.000 1.048 195 K CA 0.372 56.580 56.287 -0.130 0.000 0.956 195 K CB 0.320 32.772 32.500 -0.081 0.000 0.746 195 K HN 0.202 nan 8.250 nan 0.000 0.461 196 I N 1.029 121.405 120.570 -0.323 0.000 2.500 196 I HA -0.183 3.987 4.170 -0.000 0.000 0.252 196 I C 1.987 177.858 176.117 -0.411 0.000 1.142 196 I CA 0.873 61.842 61.300 -0.553 0.000 1.451 196 I CB -0.058 37.353 38.000 -0.980 0.000 1.093 196 I HN 0.078 nan 8.210 nan 0.000 0.430 197 L N 0.756 121.808 121.223 -0.285 0.000 2.313 197 L HA -0.122 4.218 4.340 -0.000 0.000 0.214 197 L C 1.298 178.104 176.870 -0.106 0.000 1.119 197 L CA 0.853 55.588 54.840 -0.175 0.000 0.809 197 L CB -0.333 41.642 42.059 -0.140 0.000 0.933 197 L HN 0.407 nan 8.230 nan 0.000 0.449 198 D N -3.381 116.947 120.400 -0.120 0.000 2.501 198 D HA -0.003 4.637 4.640 -0.000 0.000 0.224 198 D C 0.466 176.689 176.300 -0.128 0.000 1.202 198 D CA -0.297 53.651 54.000 -0.088 0.000 0.829 198 D CB -0.071 40.686 40.800 -0.072 0.000 1.023 198 D HN -0.047 nan 8.370 nan 0.000 0.499 199 N N -0.341 118.255 118.700 -0.173 0.000 2.900 199 N HA -0.233 4.506 4.740 -0.000 0.000 0.240 199 N C 0.877 176.272 175.510 -0.192 0.000 0.953 199 N CA 1.296 54.208 53.050 -0.230 0.000 0.950 199 N CB -1.707 36.563 38.487 -0.362 0.000 1.102 199 N HN 0.380 nan 8.380 nan 0.000 0.593 200 S N -1.540 114.074 115.700 -0.144 0.000 2.515 200 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 200 S C 1.933 176.483 174.600 -0.082 0.000 0.987 200 S CA 0.739 58.876 58.200 -0.106 0.000 0.936 200 S CB -0.244 62.908 63.200 -0.081 0.000 0.766 200 S HN 0.334 nan 8.310 nan 0.000 0.528 201 I N 1.932 122.447 120.570 -0.092 0.000 2.657 201 I HA -0.048 4.122 4.170 -0.000 0.000 0.261 201 I C 1.984 178.105 176.117 0.005 0.000 1.212 201 I CA 0.804 62.089 61.300 -0.024 0.000 1.453 201 I CB -1.257 36.713 38.000 -0.049 0.000 1.092 201 I HN 0.570 nan 8.210 nan 0.000 0.452 202 I N -0.352 120.188 120.570 -0.050 0.000 2.361 202 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 202 I C 2.692 178.793 176.117 -0.025 0.000 1.133 202 I CA 1.421 62.695 61.300 -0.043 0.000 1.413 202 I CB -0.576 37.368 38.000 -0.094 0.000 1.073 202 I HN 0.259 nan 8.210 nan 0.000 0.424 203 R N 0.151 120.631 120.500 -0.032 0.000 2.173 203 R HA -0.011 4.329 4.340 -0.000 0.000 0.208 203 R C 1.900 178.190 176.300 -0.017 0.000 1.035 203 R CA 0.546 56.630 56.100 -0.027 0.000 1.004 203 R CB 0.036 30.315 30.300 -0.035 0.000 0.917 203 R HN 0.360 nan 8.270 nan 0.000 0.462 204 E N 1.281 121.477 120.200 -0.007 0.000 2.022 204 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 204 E C 1.758 178.357 176.600 -0.002 0.000 0.973 204 E CA 0.802 57.198 56.400 -0.007 0.000 0.816 204 E CB -1.033 28.667 29.700 0.000 0.000 0.781 204 E HN 0.119 nan 8.360 nan 0.000 0.456 205 V N 0.000 119.939 119.914 0.042 0.000 2.409 205 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 205 V CA 0.000 62.331 62.300 0.052 0.000 1.235 205 V CB 0.000 31.913 31.823 0.150 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556