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 1owj_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RHGGSVTYVc GGSLMSPcWV ISATHcFIDY DATA SEQUENCE PKKEDYIVYL GRSRLNSNTQ GEMKFEVENL ILHKDYSADT LAHHNDIALL DATA SEQUENCE KIRSKEGRcA QPSRTIQTIC LPSMYNDPQF GTScEITGFG KENSTDYLYP DATA SEQUENCE EQLKMTVVKL ISHREcQQPH YYGSEVTTKM LcAADPQWKT DScQGDSGGP DATA SEQUENCE LVcSLQGRMT LTGIVSWGRG cALKDKPGVY TRVSHFLPWI RSHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.047 176.117 -0.117 0.000 1.063 1 I CA 0.000 61.217 61.300 -0.139 0.000 1.566 1 I CB 0.000 37.879 38.000 -0.201 0.000 1.214 2 I N 2.640 123.164 120.570 -0.077 0.000 2.339 2 I HA 0.611 4.781 4.170 -0.000 0.000 0.290 2 I C 1.058 177.136 176.117 -0.065 0.000 0.994 2 I CA 0.394 61.663 61.300 -0.051 0.000 1.191 2 I CB 0.462 38.458 38.000 -0.006 0.000 1.343 2 I HN 0.939 nan 8.210 nan 0.000 0.458 3 G N 5.191 113.947 108.800 -0.073 0.000 2.556 3 G HA2 0.020 3.980 3.960 -0.000 0.000 0.283 3 G HA3 0.020 3.980 3.960 -0.000 0.000 0.283 3 G C 0.499 175.324 174.900 -0.124 0.000 1.177 3 G CA 0.390 45.448 45.100 -0.069 0.000 0.978 3 G HN 1.675 nan 8.290 nan 0.000 0.554 4 G N -0.802 107.941 108.800 -0.096 0.000 2.569 4 G HA2 0.124 4.084 3.960 -0.000 0.000 0.259 4 G HA3 0.124 4.084 3.960 -0.000 0.000 0.259 4 G C -0.173 174.653 174.900 -0.122 0.000 1.263 4 G CA 1.189 46.219 45.100 -0.117 0.000 0.928 4 G HN 1.698 nan 8.290 nan 0.000 0.572 5 E N -1.046 119.066 120.200 -0.147 0.000 2.293 5 E HA 0.528 4.878 4.350 -0.000 0.000 0.270 5 E C -1.163 175.355 176.600 -0.136 0.000 0.879 5 E CA -0.732 55.618 56.400 -0.084 0.000 0.756 5 E CB 1.699 31.381 29.700 -0.030 0.000 1.208 5 E HN 0.287 nan 8.360 nan 0.000 0.428 6 F N 1.595 121.505 119.950 -0.067 0.000 2.471 6 F HA 0.148 4.675 4.527 -0.000 0.000 0.365 6 F C 1.136 176.884 175.800 -0.087 0.000 1.095 6 F CA 0.379 58.331 58.000 -0.080 0.000 1.174 6 F CB 1.114 40.081 39.000 -0.054 0.000 1.105 6 F HN 0.315 nan 8.300 nan 0.000 0.535 7 T N 1.503 116.069 114.554 0.020 0.000 2.855 7 T HA 0.739 5.089 4.350 -0.000 0.000 0.275 7 T C -0.201 174.478 174.700 -0.034 0.000 1.022 7 T CA -0.207 61.873 62.100 -0.034 0.000 0.977 7 T CB 1.227 70.025 68.868 -0.115 0.000 1.559 7 T HN 0.664 nan 8.240 nan 0.000 0.600 8 T N -0.790 113.723 114.554 -0.068 0.000 2.883 8 T HA 0.443 4.793 4.350 -0.000 0.000 0.301 8 T C 0.950 175.599 174.700 -0.086 0.000 1.158 8 T CA -0.588 61.483 62.100 -0.047 0.000 1.007 8 T CB 1.079 69.938 68.868 -0.015 0.000 1.186 8 T HN 0.381 nan 8.240 nan 0.000 0.499 9 I N 1.658 122.202 120.570 -0.043 0.000 2.248 9 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 9 I C 2.476 178.538 176.117 -0.092 0.000 1.107 9 I CA 2.248 63.519 61.300 -0.048 0.000 1.373 9 I CB -0.570 37.464 38.000 0.056 0.000 1.055 9 I HN 0.952 nan 8.210 nan 0.000 0.418 10 E N -0.395 119.772 120.200 -0.056 0.000 2.273 10 E HA -0.279 4.071 4.350 -0.000 0.000 0.198 10 E C 1.589 178.128 176.600 -0.102 0.000 1.002 10 E CA 1.991 58.357 56.400 -0.057 0.000 0.828 10 E CB -0.907 28.778 29.700 -0.024 0.000 0.747 10 E HN 0.714 nan 8.360 nan 0.000 0.491 11 N N -0.111 118.506 118.700 -0.138 0.000 2.424 11 N HA -0.012 4.728 4.740 -0.000 0.000 0.178 11 N C 0.117 175.428 175.510 -0.331 0.000 1.060 11 N CA 0.205 53.157 53.050 -0.164 0.000 0.901 11 N CB 0.379 38.790 38.487 -0.125 0.000 0.979 11 N HN 0.097 nan 8.380 nan 0.000 0.451 12 Q N 0.383 119.904 119.800 -0.464 0.000 2.719 12 Q HA 0.178 4.518 4.340 -0.000 0.000 0.376 12 Q C -2.135 173.346 176.000 -0.866 0.000 0.856 12 Q CA -1.366 53.883 55.803 -0.924 0.000 1.038 12 Q CB 0.999 29.345 28.738 -0.654 0.000 1.418 12 Q HN 0.273 nan 8.270 nan 0.000 0.395 13 P HA -0.140 nan 4.420 nan 0.000 0.227 13 P C 0.341 177.594 177.300 -0.078 0.000 1.145 13 P CA 1.123 64.082 63.100 -0.234 0.000 0.769 13 P CB -0.177 31.490 31.700 -0.055 0.000 0.769 14 W N -2.533 118.830 121.300 0.104 0.000 3.132 14 W HA 0.428 5.089 4.660 0.001 0.000 0.364 14 W C -0.043 176.549 176.519 0.122 0.000 1.129 14 W CA -1.315 56.082 57.345 0.086 0.000 1.815 14 W CB -1.121 28.379 29.460 0.068 0.000 1.099 14 W HN -0.281 nan 8.180 nan 0.000 0.605 15 F N 3.381 123.247 119.950 -0.140 0.000 2.424 15 F HA 0.653 5.180 4.527 -0.000 0.000 0.356 15 F C 0.030 175.880 175.800 0.083 0.000 1.110 15 F CA -1.632 56.368 58.000 0.000 0.000 1.161 15 F CB 0.566 39.490 39.000 -0.127 0.000 1.115 15 F HN 0.013 nan 8.300 nan 0.000 0.507 16 A N 5.397 127.812 122.820 -0.675 0.000 2.304 16 A HA 0.807 5.127 4.320 -0.000 0.000 0.323 16 A C -0.868 176.293 177.584 -0.705 0.000 1.195 16 A CA -0.388 51.356 52.037 -0.488 0.000 0.826 16 A CB 0.537 19.399 19.000 -0.229 0.000 1.184 16 A HN 1.120 nan 8.150 nan 0.000 0.496 17 A N 3.229 125.917 122.820 -0.220 0.000 2.249 17 A HA 0.639 4.959 4.320 -0.000 0.000 0.314 17 A C -0.296 177.378 177.584 0.150 0.000 1.290 17 A CA -0.352 51.742 52.037 0.096 0.000 0.893 17 A CB -0.107 19.238 19.000 0.575 0.000 1.165 17 A HN 0.738 nan 8.150 nan 0.000 0.530 18 I N 3.268 123.745 120.570 -0.154 0.000 2.325 18 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 18 I C -0.694 175.281 176.117 -0.237 0.000 1.019 18 I CA -0.195 61.060 61.300 -0.074 0.000 1.302 18 I CB 0.438 38.400 38.000 -0.064 0.000 1.401 18 I HN 0.612 nan 8.210 nan 0.000 0.485 19 Y N 5.276 125.622 120.300 0.078 0.000 2.596 19 Y HA 0.676 5.226 4.550 -0.001 0.000 0.326 19 Y C 0.193 176.193 175.900 0.168 0.000 1.167 19 Y CA -0.972 57.194 58.100 0.110 0.000 1.246 19 Y CB 1.252 39.823 38.460 0.184 0.000 1.347 19 Y HN 0.444 nan 8.280 nan 0.000 0.515 20 R N 1.171 121.832 120.500 0.268 0.000 2.564 20 R HA 0.518 4.857 4.340 -0.000 0.000 0.284 20 R C -1.503 174.806 176.300 0.014 0.000 1.031 20 R CA -0.793 55.321 56.100 0.022 0.000 0.904 20 R CB 1.407 31.622 30.300 -0.141 0.000 1.199 20 R HN 0.821 nan 8.270 nan 0.000 0.443 21 R N 2.157 122.619 120.500 -0.062 0.000 2.457 21 R HA 0.289 4.629 4.340 -0.000 0.000 0.284 21 R C -0.087 176.183 176.300 -0.051 0.000 1.024 21 R CA -0.587 55.531 56.100 0.031 0.000 1.025 21 R CB 1.072 31.371 30.300 -0.001 0.000 1.063 21 R HN 0.665 nan 8.270 nan 0.000 0.493 22 H N 0.241 119.264 119.070 -0.078 0.000 3.451 22 H HA 0.259 4.815 4.556 -0.000 0.000 0.250 22 H C 1.620 176.913 175.328 -0.058 0.000 1.398 22 H CA 0.923 56.920 56.048 -0.085 0.000 1.896 22 H CB -0.401 29.326 29.762 -0.058 0.000 1.575 22 H HN 0.818 nan 8.280 nan 0.000 0.539 23 G N -0.966 107.856 108.800 0.036 0.000 2.826 23 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.235 23 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.235 23 G C 1.307 176.212 174.900 0.009 0.000 1.159 23 G CA 1.879 46.991 45.100 0.020 0.000 0.756 23 G HN 1.317 nan 8.290 nan 0.000 0.525 24 G N -1.525 107.286 108.800 0.018 0.000 3.876 24 G HA2 0.313 4.273 3.960 -0.000 0.000 0.203 24 G HA3 0.313 4.273 3.960 -0.000 0.000 0.203 24 G C 0.774 175.676 174.900 0.004 0.000 1.162 24 G CA 1.073 46.177 45.100 0.007 0.000 0.903 24 G HN 2.298 nan 8.290 nan 0.000 0.390 25 S N 0.318 115.991 115.700 -0.046 0.000 2.558 25 S HA 0.441 4.911 4.470 -0.000 0.000 0.287 25 S C -0.035 174.569 174.600 0.007 0.000 1.321 25 S CA 0.449 58.594 58.200 -0.091 0.000 1.048 25 S CB 1.613 64.663 63.200 -0.250 0.000 0.844 25 S HN 1.168 nan 8.310 nan 0.000 0.512 26 V N 3.775 123.723 119.914 0.057 0.000 2.443 26 V HA 0.551 4.671 4.120 -0.000 0.000 0.293 26 V C 0.517 176.754 176.094 0.240 0.000 1.021 26 V CA -0.326 62.090 62.300 0.193 0.000 0.848 26 V CB 1.325 33.236 31.823 0.147 0.000 0.998 26 V HN 1.207 nan 8.190 nan 0.000 0.424 27 T N 1.640 116.390 114.554 0.328 0.000 2.948 27 T HA 0.657 5.007 4.350 -0.000 0.000 0.285 27 T C -0.706 174.162 174.700 0.280 0.000 1.019 27 T CA -0.638 61.626 62.100 0.273 0.000 1.013 27 T CB 1.768 70.779 68.868 0.238 0.000 1.117 27 T HN 0.424 nan 8.240 nan 0.000 0.533 28 Y N 1.070 121.374 120.300 0.006 0.000 2.299 28 Y HA 0.506 5.056 4.550 -0.000 0.000 0.326 28 Y C 0.442 176.349 175.900 0.011 0.000 1.164 28 Y CA -0.355 57.627 58.100 -0.197 0.000 1.234 28 Y CB 0.814 39.109 38.460 -0.275 0.000 1.219 28 Y HN 0.493 nan 8.280 nan 0.000 0.497 29 V N 3.060 122.681 119.914 -0.489 0.000 2.785 29 V HA 0.104 4.224 4.120 -0.000 0.000 0.226 29 V C 0.200 176.114 176.094 -0.301 0.000 1.127 29 V CA 0.375 62.534 62.300 -0.235 0.000 1.193 29 V CB -0.013 31.745 31.823 -0.109 0.000 0.926 29 V HN 0.846 nan 8.190 nan 0.000 0.507 30 c N -1.252 117.017 118.600 -0.552 0.000 3.335 30 c HA 0.811 5.380 4.570 -0.000 0.000 0.356 30 c C 0.394 174.390 174.090 -0.157 0.000 1.570 30 c CA -0.542 55.637 56.329 -0.250 0.000 1.271 30 c CB 1.025 43.374 42.510 -0.267 0.000 1.873 30 c HN 0.639 nan 8.230 nan 0.000 0.439 31 G N -0.531 108.333 108.800 0.106 0.000 2.417 31 G HA2 0.704 4.663 3.960 -0.000 0.000 0.334 31 G HA3 0.704 4.663 3.960 -0.000 0.000 0.334 31 G C -0.558 174.382 174.900 0.066 0.000 1.150 31 G CA 0.024 45.248 45.100 0.206 0.000 0.923 31 G HN 1.238 nan 8.290 nan 0.000 0.485 32 G N -0.825 107.935 108.800 -0.068 0.000 2.694 32 G HA2 0.614 4.573 3.960 -0.000 0.000 0.290 32 G HA3 0.614 4.573 3.960 -0.000 0.000 0.290 32 G C -0.954 173.980 174.900 0.058 0.000 1.386 32 G CA -0.480 44.620 45.100 -0.001 0.000 0.872 32 G HN 0.853 nan 8.290 nan 0.000 0.475 33 S N -0.569 115.200 115.700 0.114 0.000 2.521 33 S HA 0.512 4.982 4.470 -0.000 0.000 0.295 33 S C -0.950 173.725 174.600 0.125 0.000 1.098 33 S CA -0.547 57.770 58.200 0.195 0.000 0.999 33 S CB 1.903 65.205 63.200 0.170 0.000 1.034 33 S HN 0.613 nan 8.310 nan 0.000 0.483 34 L N 3.838 125.155 121.223 0.156 0.000 2.278 34 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 34 L C 0.724 177.652 176.870 0.095 0.000 1.072 34 L CA 0.004 54.901 54.840 0.094 0.000 0.819 34 L CB 0.387 42.494 42.059 0.080 0.000 1.176 34 L HN 0.697 nan 8.230 nan 0.000 0.435 35 M N 1.748 121.402 119.600 0.089 0.000 2.447 35 M HA 0.214 4.694 4.480 -0.000 0.000 0.266 35 M C 0.624 176.970 176.300 0.076 0.000 1.120 35 M CA 0.586 55.925 55.300 0.065 0.000 1.166 35 M CB -1.008 31.628 32.600 0.059 0.000 1.349 35 M HN 0.719 nan 8.290 nan 0.000 0.463 36 S N -2.082 113.693 115.700 0.124 0.000 2.656 36 S HA 0.495 4.965 4.470 -0.000 0.000 0.273 36 S C -2.536 172.128 174.600 0.108 0.000 1.168 36 S CA -1.090 57.185 58.200 0.124 0.000 0.817 36 S CB 1.573 64.874 63.200 0.169 0.000 1.146 36 S HN -0.187 nan 8.310 nan 0.000 0.475 37 P HA -0.027 nan 4.420 nan 0.000 0.216 37 P C 0.811 178.117 177.300 0.009 0.000 1.153 37 P CA 1.459 64.590 63.100 0.052 0.000 0.858 37 P CB -0.139 31.601 31.700 0.068 0.000 0.789 38 c N -4.623 113.981 118.600 0.006 0.000 2.697 38 c HA 0.175 4.745 4.570 -0.000 0.000 0.267 38 c C 0.659 174.447 174.090 -0.504 0.000 1.278 38 c CA -0.505 55.706 56.329 -0.196 0.000 1.708 38 c CB -1.696 40.695 42.510 -0.198 0.000 1.860 38 c HN 0.216 nan 8.230 nan 0.000 0.589 39 W N -1.037 120.237 121.300 -0.044 0.000 2.929 39 W HA 0.682 5.343 4.660 0.003 0.000 0.345 39 W C -0.696 175.781 176.519 -0.071 0.000 1.151 39 W CA -0.575 56.735 57.345 -0.057 0.000 1.111 39 W CB 0.829 30.256 29.460 -0.054 0.000 1.449 39 W HN -0.407 nan 8.180 nan 0.000 0.572 40 V N 2.501 122.540 119.914 0.208 0.000 2.969 40 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 40 V C -1.304 174.875 176.094 0.142 0.000 1.192 40 V CA -1.086 61.274 62.300 0.100 0.000 0.962 40 V CB 2.229 34.045 31.823 -0.013 0.000 1.045 40 V HN 0.492 nan 8.190 nan 0.000 0.428 41 I N 2.473 123.112 120.570 0.115 0.000 2.436 41 I HA 0.711 4.881 4.170 -0.000 0.000 0.289 41 I C 0.164 176.351 176.117 0.115 0.000 1.010 41 I CA 0.475 61.850 61.300 0.125 0.000 1.098 41 I CB 1.947 40.008 38.000 0.103 0.000 1.266 41 I HN 0.794 nan 8.210 nan 0.000 0.434 42 S N 4.884 120.665 115.700 0.135 0.000 4.353 42 S HA 0.875 5.345 4.470 -0.000 0.000 0.229 42 S C -1.001 173.647 174.600 0.081 0.000 1.098 42 S CA -0.028 58.242 58.200 0.115 0.000 1.695 42 S CB 1.297 64.588 63.200 0.152 0.000 1.097 42 S HN 0.713 nan 8.310 nan 0.000 0.745 43 A N 0.363 123.191 122.820 0.014 0.000 2.435 43 A HA 0.633 4.952 4.320 -0.000 0.000 0.304 43 A C 0.448 177.958 177.584 -0.123 0.000 1.064 43 A CA -0.241 51.773 52.037 -0.038 0.000 0.727 43 A CB 1.103 20.073 19.000 -0.051 0.000 1.284 43 A HN 0.609 nan 8.150 nan 0.000 0.415 44 T N 1.001 115.536 114.554 -0.031 0.000 2.904 44 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 44 T C 1.627 176.107 174.700 -0.367 0.000 1.059 44 T CA 1.742 63.784 62.100 -0.096 0.000 1.137 44 T CB -0.437 68.377 68.868 -0.091 0.000 0.879 44 T HN 0.861 nan 8.240 nan 0.000 0.467 45 H N -0.174 118.677 119.070 -0.365 0.000 2.543 45 H HA 0.023 4.579 4.556 -0.001 0.000 0.286 45 H C 1.758 176.867 175.328 -0.365 0.000 1.037 45 H CA 0.674 56.508 56.048 -0.356 0.000 1.250 45 H CB -1.146 28.473 29.762 -0.239 0.000 1.373 45 H HN 0.365 nan 8.280 nan 0.000 0.580 46 c N 0.136 118.149 118.600 -0.978 0.000 2.468 46 c HA 0.055 4.625 4.570 -0.000 0.000 0.277 46 c C 1.575 175.105 174.090 -0.933 0.000 1.400 46 c CA 0.236 55.910 56.329 -1.093 0.000 1.770 46 c CB -1.054 40.491 42.510 -1.609 0.000 1.905 46 c HN 0.503 nan 8.230 nan 0.000 0.519 47 F N -1.574 118.285 119.950 -0.152 0.000 2.784 47 F HA 0.325 4.852 4.527 -0.000 0.000 0.323 47 F C 1.524 177.332 175.800 0.013 0.000 1.085 47 F CA -0.512 57.480 58.000 -0.014 0.000 1.196 47 F CB -0.845 38.067 39.000 -0.147 0.000 1.053 47 F HN -0.068 nan 8.300 nan 0.000 0.578 48 I N 0.893 121.448 120.570 -0.025 0.000 2.623 48 I HA -0.249 3.921 4.170 -0.000 0.000 0.261 48 I C 1.601 177.701 176.117 -0.029 0.000 1.204 48 I CA 1.714 62.957 61.300 -0.095 0.000 1.444 48 I CB -0.346 37.442 38.000 -0.354 0.000 1.094 48 I HN 0.103 nan 8.210 nan 0.000 0.451 49 D N -1.272 119.121 120.400 -0.012 0.000 2.355 49 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 49 D C -0.227 175.834 176.300 -0.398 0.000 1.010 49 D CA 0.620 54.498 54.000 -0.204 0.000 0.875 49 D CB 0.386 41.021 40.800 -0.274 0.000 0.966 49 D HN 0.342 nan 8.370 nan 0.000 0.512 50 Y N 0.567 120.934 120.300 0.111 0.000 2.535 50 Y HA 0.229 4.779 4.550 -0.001 0.000 0.351 50 Y C -2.001 173.997 175.900 0.163 0.000 1.050 50 Y CA -1.671 56.485 58.100 0.094 0.000 1.168 50 Y CB 1.316 39.801 38.460 0.041 0.000 1.116 50 Y HN -0.135 nan 8.280 nan 0.000 0.654 51 P HA -0.028 nan 4.420 nan 0.000 0.286 51 P C -0.521 176.877 177.300 0.163 0.000 1.577 51 P CA 0.335 63.554 63.100 0.198 0.000 0.805 51 P CB -0.046 31.726 31.700 0.120 0.000 1.706 52 K N 1.125 121.631 120.400 0.175 0.000 2.185 52 K HA 0.170 4.489 4.320 -0.000 0.000 0.269 52 K C 1.506 178.164 176.600 0.097 0.000 0.987 52 K CA -0.641 55.701 56.287 0.092 0.000 0.865 52 K CB 1.649 34.171 32.500 0.037 0.000 1.090 52 K HN 0.022 nan 8.250 nan 0.000 0.450 53 K N 1.073 121.514 120.400 0.068 0.000 2.155 53 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 53 K C 0.607 177.226 176.600 0.031 0.000 1.052 53 K CA 1.209 57.539 56.287 0.071 0.000 0.948 53 K CB 0.113 32.625 32.500 0.020 0.000 0.728 53 K HN 0.335 nan 8.250 nan 0.000 0.448 54 E N 1.543 121.733 120.200 -0.017 0.000 2.463 54 E HA -0.112 4.238 4.350 -0.000 0.000 0.201 54 E C 0.936 177.468 176.600 -0.114 0.000 1.045 54 E CA 0.869 57.240 56.400 -0.048 0.000 0.872 54 E CB -0.113 29.562 29.700 -0.042 0.000 0.797 54 E HN 0.373 nan 8.360 nan 0.000 0.538 55 D N -0.953 119.307 120.400 -0.233 0.000 2.333 55 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 55 D C -0.148 175.798 176.300 -0.589 0.000 0.984 55 D CA 0.502 54.215 54.000 -0.478 0.000 0.873 55 D CB 0.315 40.683 40.800 -0.720 0.000 0.935 55 D HN 0.209 nan 8.370 nan 0.000 0.521 56 Y N -0.134 120.155 120.300 -0.018 0.000 2.567 56 Y HA 0.552 5.102 4.550 0.000 0.000 0.333 56 Y C 0.393 176.308 175.900 0.025 0.000 1.106 56 Y CA -0.848 57.258 58.100 0.011 0.000 1.157 56 Y CB 1.622 40.069 38.460 -0.021 0.000 1.277 56 Y HN -0.336 nan 8.280 nan 0.000 0.490 57 I N 1.281 122.017 120.570 0.277 0.000 2.656 57 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 57 I C -1.453 174.822 176.117 0.263 0.000 1.144 57 I CA -0.898 60.520 61.300 0.197 0.000 1.038 57 I CB 2.177 40.296 38.000 0.198 0.000 1.244 57 I HN 0.200 nan 8.210 nan 0.000 0.420 58 V N 5.487 125.487 119.914 0.144 0.000 2.680 58 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 58 V C -1.362 174.785 176.094 0.087 0.000 1.052 58 V CA -0.706 61.681 62.300 0.145 0.000 0.908 58 V CB 2.261 34.085 31.823 0.002 0.000 1.001 58 V HN 0.430 nan 8.190 nan 0.000 0.431 59 Y N 3.966 124.351 120.300 0.143 0.000 2.350 59 Y HA 0.597 5.147 4.550 -0.000 0.000 0.338 59 Y C 0.015 175.944 175.900 0.048 0.000 0.961 59 Y CA -0.655 57.542 58.100 0.162 0.000 1.100 59 Y CB 1.881 40.488 38.460 0.246 0.000 1.179 59 Y HN 0.405 nan 8.280 nan 0.000 0.454 60 L N 4.006 125.321 121.223 0.154 0.000 2.603 60 L HA 0.539 4.879 4.340 -0.000 0.000 0.242 60 L C 0.563 177.536 176.870 0.171 0.000 1.169 60 L CA -0.216 54.657 54.840 0.055 0.000 1.029 60 L CB 0.482 42.458 42.059 -0.139 0.000 1.361 60 L HN 1.029 nan 8.230 nan 0.000 0.439 61 G N 1.050 109.985 108.800 0.226 0.000 2.665 61 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.220 61 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.220 61 G C -0.206 174.838 174.900 0.239 0.000 1.002 61 G CA -0.799 44.426 45.100 0.208 0.000 0.893 61 G HN 0.377 nan 8.290 nan 0.000 0.586 62 R N 0.789 121.470 120.500 0.303 0.000 2.294 62 R HA 0.662 5.001 4.340 -0.000 0.000 0.319 62 R C 0.847 177.351 176.300 0.340 0.000 0.984 62 R CA -0.043 56.220 56.100 0.271 0.000 0.861 62 R CB 1.013 31.436 30.300 0.205 0.000 1.104 62 R HN 0.070 nan 8.270 nan 0.000 0.451 63 S N 3.142 118.994 115.700 0.253 0.000 2.412 63 S HA 0.154 4.624 4.470 -0.000 0.000 0.223 63 S C 0.298 175.119 174.600 0.370 0.000 1.048 63 S CA 0.415 58.767 58.200 0.253 0.000 0.954 63 S CB 0.278 63.559 63.200 0.135 0.000 0.840 63 S HN 0.549 nan 8.310 nan 0.000 0.503 64 R N 0.416 121.056 120.500 0.233 0.000 2.604 64 R HA 0.394 4.734 4.340 -0.000 0.000 0.287 64 R C 0.218 176.503 176.300 -0.024 0.000 0.970 64 R CA -0.570 55.625 56.100 0.158 0.000 0.946 64 R CB 0.716 31.062 30.300 0.076 0.000 1.127 64 R HN 0.040 nan 8.270 nan 0.000 0.473 65 L N 1.531 122.622 121.223 -0.219 0.000 2.275 65 L HA -0.058 4.282 4.340 -0.000 0.000 0.215 65 L C 0.092 176.896 176.870 -0.110 0.000 1.119 65 L CA 1.859 56.485 54.840 -0.357 0.000 0.790 65 L CB -0.255 41.529 42.059 -0.458 0.000 0.919 65 L HN 0.630 nan 8.230 nan 0.000 0.443 66 N N -1.373 117.282 118.700 -0.075 0.000 2.610 66 N HA 0.268 5.008 4.740 -0.000 0.000 0.307 66 N C -1.024 174.460 175.510 -0.044 0.000 1.813 66 N CA -0.140 52.879 53.050 -0.052 0.000 0.901 66 N CB 0.647 39.114 38.487 -0.033 0.000 1.354 66 N HN -0.014 nan 8.380 nan 0.000 0.491 67 S N -0.116 115.553 115.700 -0.052 0.000 2.570 67 S HA 0.316 4.786 4.470 -0.000 0.000 0.270 67 S C -0.926 173.660 174.600 -0.023 0.000 1.149 67 S CA -0.829 57.357 58.200 -0.024 0.000 0.837 67 S CB 1.457 64.658 63.200 0.001 0.000 1.124 67 S HN 0.185 nan 8.310 nan 0.000 0.465 68 N N 1.825 120.528 118.700 0.005 0.000 3.105 68 N HA 0.278 5.018 4.740 -0.000 0.000 0.256 68 N C -0.919 174.622 175.510 0.052 0.000 1.174 68 N CA -0.117 52.954 53.050 0.035 0.000 1.030 68 N CB 0.472 38.984 38.487 0.042 0.000 1.305 68 N HN 0.456 nan 8.380 nan 0.000 0.509 69 T N 1.378 115.970 114.554 0.064 0.000 2.831 69 T HA -0.062 4.287 4.350 -0.000 0.000 0.291 69 T C 0.638 175.384 174.700 0.077 0.000 0.981 69 T CA -0.237 61.906 62.100 0.072 0.000 1.174 69 T CB 0.006 68.930 68.868 0.094 0.000 0.929 69 T HN 0.479 nan 8.240 nan 0.000 0.532 70 Q N 2.160 121.995 119.800 0.058 0.000 2.437 70 Q HA 0.052 4.392 4.340 -0.000 0.000 0.363 70 Q C 1.201 177.242 176.000 0.068 0.000 1.206 70 Q CA 0.437 56.272 55.803 0.055 0.000 1.070 70 Q CB -0.405 28.357 28.738 0.040 0.000 1.208 70 Q HN 1.025 nan 8.270 nan 0.000 0.423 71 G N 0.995 109.834 108.800 0.066 0.000 2.155 71 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 71 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 71 G C -0.071 174.891 174.900 0.104 0.000 0.983 71 G CA 0.542 45.687 45.100 0.074 0.000 0.676 71 G HN 0.993 nan 8.290 nan 0.000 0.528 72 E N -0.637 119.638 120.200 0.126 0.000 2.345 72 E HA 0.745 5.095 4.350 -0.000 0.000 0.259 72 E C 0.201 176.899 176.600 0.163 0.000 1.117 72 E CA -0.834 55.675 56.400 0.183 0.000 0.913 72 E CB 0.840 30.691 29.700 0.252 0.000 1.057 72 E HN 0.318 nan 8.360 nan 0.000 0.432 73 M N 1.302 121.031 119.600 0.214 0.000 2.324 73 M HA 0.285 4.765 4.480 -0.000 0.000 0.288 73 M C -0.817 175.547 176.300 0.106 0.000 1.097 73 M CA -0.718 54.668 55.300 0.144 0.000 0.928 73 M CB 2.601 35.362 32.600 0.268 0.000 1.648 73 M HN 0.489 nan 8.290 nan 0.000 0.460 74 K N 2.337 122.613 120.400 -0.207 0.000 2.172 74 K HA 0.694 5.013 4.320 -0.000 0.000 0.276 74 K C -1.739 174.609 176.600 -0.420 0.000 1.013 74 K CA -0.111 55.945 56.287 -0.384 0.000 0.913 74 K CB 0.929 33.196 32.500 -0.388 0.000 1.055 74 K HN 0.453 nan 8.250 nan 0.000 0.461 75 F N 0.973 120.731 119.950 -0.319 0.000 2.631 75 F HA 0.440 4.967 4.527 -0.001 0.000 0.328 75 F C 0.129 175.837 175.800 -0.154 0.000 1.067 75 F CA -0.788 57.097 58.000 -0.192 0.000 0.969 75 F CB 1.794 40.702 39.000 -0.153 0.000 1.332 75 F HN 0.440 nan 8.300 nan 0.000 0.490 76 E N -0.020 120.224 120.200 0.074 0.000 2.359 76 E HA 0.533 4.883 4.350 -0.000 0.000 0.266 76 E C -1.583 175.018 176.600 0.002 0.000 0.920 76 E CA -0.984 55.424 56.400 0.012 0.000 0.788 76 E CB 2.917 32.596 29.700 -0.035 0.000 1.279 76 E HN 0.204 nan 8.360 nan 0.000 0.438 77 V N 2.051 121.954 119.914 -0.019 0.000 2.304 77 V HA 0.034 4.154 4.120 -0.000 0.000 0.262 77 V C 1.363 177.407 176.094 -0.084 0.000 1.061 77 V CA 0.081 62.342 62.300 -0.066 0.000 0.872 77 V CB 0.626 32.416 31.823 -0.055 0.000 1.077 77 V HN 0.766 nan 8.190 nan 0.000 0.480 78 E N 3.911 124.036 120.200 -0.124 0.000 2.110 78 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 78 E C 0.858 177.391 176.600 -0.112 0.000 0.988 78 E CA 0.864 57.192 56.400 -0.121 0.000 0.804 78 E CB 0.282 29.888 29.700 -0.158 0.000 0.745 78 E HN 0.702 nan 8.360 nan 0.000 0.458 79 N N -0.239 118.371 118.700 -0.149 0.000 2.371 79 N HA 0.157 4.897 4.740 -0.000 0.000 0.280 79 N C -2.171 173.299 175.510 -0.066 0.000 1.084 79 N CA -0.560 52.441 53.050 -0.082 0.000 0.892 79 N CB 1.657 40.109 38.487 -0.058 0.000 1.653 79 N HN 0.055 nan 8.380 nan 0.000 0.480 80 L N 4.802 126.018 121.223 -0.012 0.000 2.353 80 L HA 0.605 4.944 4.340 -0.000 0.000 0.270 80 L C -1.004 175.912 176.870 0.077 0.000 1.003 80 L CA -0.360 54.465 54.840 -0.025 0.000 0.862 80 L CB 0.492 42.503 42.059 -0.079 0.000 1.221 80 L HN 0.506 nan 8.230 nan 0.000 0.430 81 I N 6.015 126.683 120.570 0.164 0.000 2.307 81 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 81 I C -0.447 175.864 176.117 0.323 0.000 1.021 81 I CA -0.388 61.068 61.300 0.259 0.000 1.224 81 I CB 0.845 39.040 38.000 0.325 0.000 1.376 81 I HN 0.414 nan 8.210 nan 0.000 0.470 82 L N 5.297 126.688 121.223 0.280 0.000 2.343 82 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 82 L C 0.153 177.217 176.870 0.324 0.000 1.056 82 L CA -0.908 54.094 54.840 0.270 0.000 0.804 82 L CB 0.862 43.021 42.059 0.167 0.000 1.203 82 L HN 0.483 nan 8.230 nan 0.000 0.440 83 H N 3.168 122.299 119.070 0.101 0.000 2.886 83 H HA -0.001 4.554 4.556 -0.002 0.000 0.329 83 H C 0.732 176.108 175.328 0.079 0.000 1.044 83 H CA -0.179 55.826 56.048 -0.073 0.000 1.456 83 H CB 0.920 30.448 29.762 -0.389 0.000 1.464 83 H HN 0.379 nan 8.280 nan 0.000 0.573 84 K N 2.675 123.003 120.400 -0.120 0.000 2.574 84 K HA -0.063 4.257 4.320 -0.000 0.000 0.193 84 K C -0.453 176.156 176.600 0.015 0.000 1.035 84 K CA 0.648 56.925 56.287 -0.016 0.000 0.982 84 K CB 0.340 32.834 32.500 -0.009 0.000 0.795 84 K HN 0.533 nan 8.250 nan 0.000 0.491 85 D N 0.127 120.563 120.400 0.060 0.000 2.760 85 D HA 0.021 4.661 4.640 -0.000 0.000 0.314 85 D C -0.916 175.496 176.300 0.186 0.000 1.464 85 D CA -0.567 53.501 54.000 0.113 0.000 0.797 85 D CB -0.249 40.597 40.800 0.077 0.000 1.149 85 D HN 0.150 nan 8.370 nan 0.000 0.455 86 Y N 2.790 123.161 120.300 0.117 0.000 2.597 86 Y HA 0.286 4.836 4.550 -0.001 0.000 0.336 86 Y C 0.164 176.127 175.900 0.105 0.000 1.216 86 Y CA -0.232 57.942 58.100 0.123 0.000 1.463 86 Y CB 0.522 39.051 38.460 0.114 0.000 1.303 86 Y HN -0.042 nan 8.280 nan 0.000 0.576 87 S N 3.696 119.023 115.700 -0.622 0.000 2.537 87 S HA 0.883 5.353 4.470 -0.000 0.000 0.270 87 S C -1.397 172.810 174.600 -0.655 0.000 1.142 87 S CA -0.579 57.366 58.200 -0.426 0.000 0.870 87 S CB 1.368 64.496 63.200 -0.121 0.000 1.112 87 S HN 1.276 nan 8.310 nan 0.000 0.466 88 A N 2.066 124.642 122.820 -0.405 0.000 2.375 88 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 88 A C -0.743 176.621 177.584 -0.366 0.000 1.160 88 A CA -0.647 51.123 52.037 -0.445 0.000 0.747 88 A CB 0.656 19.577 19.000 -0.131 0.000 1.170 88 A HN 0.747 nan 8.150 nan 0.000 0.458 89 D N 1.013 121.124 120.400 -0.483 0.000 2.430 89 D HA 0.281 4.921 4.640 -0.000 0.000 0.285 89 D C 1.521 177.586 176.300 -0.392 0.000 1.210 89 D CA 0.261 54.052 54.000 -0.349 0.000 1.080 89 D CB 0.109 40.730 40.800 -0.298 0.000 1.134 89 D HN 0.414 nan 8.370 nan 0.000 0.562 90 T N -0.544 113.832 114.554 -0.297 0.000 2.881 90 T HA -0.028 4.322 4.350 -0.000 0.000 0.270 90 T C 1.542 176.065 174.700 -0.295 0.000 1.068 90 T CA 1.150 63.111 62.100 -0.233 0.000 1.131 90 T CB 0.036 68.814 68.868 -0.150 0.000 0.871 90 T HN 0.208 nan 8.240 nan 0.000 0.479 91 L N -1.433 119.489 121.223 -0.502 0.000 2.511 91 L HA 0.440 4.780 4.340 -0.000 0.000 0.173 91 L C 0.892 176.938 176.870 -1.373 0.000 1.160 91 L CA -0.294 54.176 54.840 -0.616 0.000 0.964 91 L CB -0.336 41.489 42.059 -0.390 0.000 1.892 91 L HN -0.003 nan 8.230 nan 0.000 0.497 92 A N 1.088 122.883 122.820 -1.707 0.000 2.545 92 A HA 0.121 4.441 4.320 -0.000 0.000 0.253 92 A C -0.623 175.993 177.584 -1.613 0.000 1.074 92 A CA 0.439 51.217 52.037 -2.099 0.000 0.760 92 A CB -0.519 17.710 19.000 -1.285 0.000 1.005 92 A HN 0.296 nan 8.150 nan 0.000 0.506 93 H N 3.228 121.540 119.070 -1.264 0.000 2.581 93 H HA 0.215 4.771 4.556 -0.001 0.000 0.308 93 H C -0.314 174.664 175.328 -0.584 0.000 1.040 93 H CA -0.274 55.333 56.048 -0.735 0.000 1.231 93 H CB 0.444 29.976 29.762 -0.383 0.000 1.396 93 H HN 0.711 nan 8.280 nan 0.000 0.467 94 H N 2.813 121.712 119.070 -0.284 0.000 2.582 94 H HA 0.011 4.566 4.556 -0.001 0.000 0.345 94 H C 0.639 175.906 175.328 -0.103 0.000 1.104 94 H CA -0.334 55.611 56.048 -0.172 0.000 1.390 94 H CB 0.741 30.384 29.762 -0.198 0.000 1.461 94 H HN 0.633 nan 8.280 nan 0.000 0.551 95 N N 2.346 121.113 118.700 0.112 0.000 2.637 95 N HA -0.223 4.516 4.740 -0.000 0.000 0.287 95 N C -0.615 174.906 175.510 0.018 0.000 1.130 95 N CA 0.674 53.723 53.050 -0.002 0.000 0.764 95 N CB -0.563 38.014 38.487 0.151 0.000 0.935 95 N HN 0.615 nan 8.380 nan 0.000 0.558 96 D N 1.687 122.064 120.400 -0.038 0.000 2.736 96 D HA 0.429 5.069 4.640 -0.000 0.000 0.293 96 D C -0.276 175.975 176.300 -0.082 0.000 1.241 96 D CA -0.254 53.812 54.000 0.110 0.000 0.965 96 D CB -0.077 40.836 40.800 0.188 0.000 0.992 96 D HN 0.521 nan 8.370 nan 0.000 0.510 97 I N 0.459 120.890 120.570 -0.232 0.000 2.656 97 I HA 0.732 4.902 4.170 -0.000 0.000 0.292 97 I C -1.775 174.315 176.117 -0.045 0.000 1.144 97 I CA -0.550 60.600 61.300 -0.250 0.000 1.038 97 I CB 1.731 39.348 38.000 -0.639 0.000 1.244 97 I HN 0.178 nan 8.210 nan 0.000 0.420 98 A N 7.240 130.162 122.820 0.171 0.000 2.566 98 A HA 0.835 5.155 4.320 -0.000 0.000 0.292 98 A C -1.999 175.775 177.584 0.316 0.000 1.112 98 A CA -0.659 51.576 52.037 0.329 0.000 0.707 98 A CB 1.879 21.045 19.000 0.276 0.000 1.302 98 A HN 0.648 nan 8.150 nan 0.000 0.409 99 L N 0.718 122.120 121.223 0.300 0.000 2.333 99 L HA 0.521 4.861 4.340 -0.000 0.000 0.280 99 L C -1.398 175.580 176.870 0.180 0.000 1.004 99 L CA -0.629 54.376 54.840 0.274 0.000 0.820 99 L CB 1.654 43.884 42.059 0.285 0.000 1.247 99 L HN 0.503 nan 8.230 nan 0.000 0.416 100 L N 4.197 125.479 121.223 0.099 0.000 2.445 100 L HA 0.276 4.615 4.340 -0.000 0.000 0.252 100 L C 0.190 176.936 176.870 -0.207 0.000 1.105 100 L CA -0.102 54.670 54.840 -0.114 0.000 0.943 100 L CB 0.991 42.913 42.059 -0.230 0.000 1.277 100 L HN 0.418 nan 8.230 nan 0.000 0.465 101 K N 3.977 124.107 120.400 -0.450 0.000 2.361 101 K HA 0.173 4.493 4.320 -0.000 0.000 0.283 101 K C 0.339 176.649 176.600 -0.484 0.000 1.078 101 K CA -0.098 55.636 56.287 -0.923 0.000 1.041 101 K CB 0.164 31.834 32.500 -1.384 0.000 0.932 101 K HN 0.619 nan 8.250 nan 0.000 0.462 102 I N 0.884 121.237 120.570 -0.361 0.000 3.021 102 I HA 0.457 4.627 4.170 -0.000 0.000 0.303 102 I C -0.208 175.878 176.117 -0.052 0.000 1.044 102 I CA -0.812 60.408 61.300 -0.134 0.000 1.266 102 I CB 0.982 38.934 38.000 -0.080 0.000 1.447 102 I HN 0.672 nan 8.210 nan 0.000 0.593 103 R N 2.096 122.650 120.500 0.091 0.000 2.736 103 R HA 0.275 4.614 4.340 -0.000 0.000 0.250 103 R C -1.157 175.107 176.300 -0.061 0.000 1.098 103 R CA -0.304 55.807 56.100 0.018 0.000 0.978 103 R CB 1.588 31.851 30.300 -0.062 0.000 1.263 103 R HN 1.064 nan 8.270 nan 0.000 0.460 104 S N 2.028 117.611 115.700 -0.193 0.000 2.669 104 S HA 0.263 4.733 4.470 -0.000 0.000 0.270 104 S C 0.785 175.270 174.600 -0.192 0.000 1.225 104 S CA -0.733 57.266 58.200 -0.335 0.000 0.991 104 S CB 1.513 64.450 63.200 -0.438 0.000 0.987 104 S HN 0.734 nan 8.310 nan 0.000 0.552 105 K N 0.276 120.567 120.400 -0.182 0.000 2.211 105 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 105 K C 1.359 177.899 176.600 -0.100 0.000 1.047 105 K CA 1.561 57.775 56.287 -0.122 0.000 0.935 105 K CB -0.211 32.223 32.500 -0.111 0.000 0.728 105 K HN 0.606 nan 8.250 nan 0.000 0.452 106 E N -0.816 119.318 120.200 -0.112 0.000 2.435 106 E HA 0.015 4.364 4.350 -0.000 0.000 0.195 106 E C 0.936 177.492 176.600 -0.074 0.000 1.029 106 E CA 0.636 56.985 56.400 -0.085 0.000 0.865 106 E CB 0.478 30.127 29.700 -0.085 0.000 0.833 106 E HN 0.435 nan 8.360 nan 0.000 0.510 107 G N 0.645 109.394 108.800 -0.085 0.000 2.163 107 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.213 107 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.213 107 G C 0.143 175.008 174.900 -0.059 0.000 0.991 107 G CA -0.191 44.869 45.100 -0.067 0.000 0.653 107 G HN 0.145 nan 8.290 nan 0.000 0.518 108 R N -0.879 119.579 120.500 -0.071 0.000 2.553 108 R HA 0.733 5.073 4.340 -0.000 0.000 0.263 108 R C 0.538 176.842 176.300 0.006 0.000 1.066 108 R CA -0.069 56.008 56.100 -0.039 0.000 1.135 108 R CB 0.864 31.137 30.300 -0.045 0.000 1.148 108 R HN 0.231 nan 8.270 nan 0.000 0.558 109 c N 0.059 118.698 118.600 0.066 0.000 2.566 109 c HA 0.602 5.172 4.570 -0.000 0.000 0.401 109 c C 0.706 174.984 174.090 0.313 0.000 2.232 109 c CA -0.667 55.760 56.329 0.164 0.000 1.808 109 c CB 0.690 43.238 42.510 0.065 0.000 2.068 109 c HN 0.847 nan 8.230 nan 0.000 0.441 110 A N 0.632 123.604 122.820 0.254 0.000 2.477 110 A HA 0.444 4.764 4.320 -0.000 0.000 0.246 110 A C -0.302 177.382 177.584 0.166 0.000 1.078 110 A CA 0.409 52.586 52.037 0.233 0.000 0.770 110 A CB -0.008 18.995 19.000 0.005 0.000 1.011 110 A HN 0.744 nan 8.150 nan 0.000 0.494 111 Q N 2.624 122.531 119.800 0.178 0.000 2.413 111 Q HA 0.472 4.811 4.340 -0.000 0.000 0.258 111 Q C -2.685 173.374 176.000 0.098 0.000 1.037 111 Q CA -1.925 53.945 55.803 0.110 0.000 0.764 111 Q CB 0.747 29.539 28.738 0.089 0.000 1.217 111 Q HN 0.498 nan 8.270 nan 0.000 0.490 112 P HA 0.044 nan 4.420 nan 0.000 0.264 112 P C -1.071 176.270 177.300 0.067 0.000 1.179 112 P CA 0.412 63.557 63.100 0.075 0.000 0.763 112 P CB 0.755 32.496 31.700 0.068 0.000 0.806 113 S N 1.251 116.992 115.700 0.067 0.000 2.757 113 S HA 0.387 4.856 4.470 -0.000 0.000 0.285 113 S C 0.845 175.478 174.600 0.054 0.000 1.196 113 S CA -0.960 57.275 58.200 0.058 0.000 0.856 113 S CB 1.221 64.457 63.200 0.060 0.000 1.212 113 S HN 0.357 nan 8.310 nan 0.000 0.516 114 R N 0.182 120.709 120.500 0.045 0.000 2.152 114 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 114 R C 1.824 178.146 176.300 0.035 0.000 1.117 114 R CA 2.352 58.475 56.100 0.039 0.000 0.981 114 R CB -0.825 29.493 30.300 0.031 0.000 0.870 114 R HN 0.861 nan 8.270 nan 0.000 0.451 115 T N -2.335 112.244 114.554 0.042 0.000 3.040 115 T HA 0.234 4.583 4.350 -0.000 0.000 0.252 115 T C 0.983 175.712 174.700 0.049 0.000 1.064 115 T CA 0.025 62.148 62.100 0.039 0.000 1.110 115 T CB 0.220 69.120 68.868 0.053 0.000 0.921 115 T HN 0.053 nan 8.240 nan 0.000 0.480 116 I N 2.500 123.110 120.570 0.067 0.000 2.371 116 I HA 0.438 4.607 4.170 -0.000 0.000 0.282 116 I C -0.462 175.709 176.117 0.089 0.000 1.031 116 I CA -0.691 60.655 61.300 0.076 0.000 1.180 116 I CB 0.903 38.956 38.000 0.088 0.000 1.336 116 I HN 0.106 nan 8.210 nan 0.000 0.467 117 Q N 3.564 123.435 119.800 0.118 0.000 2.683 117 Q HA 0.632 4.972 4.340 -0.000 0.000 0.302 117 Q C -0.386 175.751 176.000 0.228 0.000 1.042 117 Q CA -0.685 55.214 55.803 0.159 0.000 0.773 117 Q CB 2.687 31.534 28.738 0.182 0.000 1.508 117 Q HN 0.665 nan 8.270 nan 0.000 0.459 118 T N -2.220 112.462 114.554 0.212 0.000 2.907 118 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 118 T C 0.069 174.826 174.700 0.096 0.000 1.043 118 T CA -0.687 61.528 62.100 0.191 0.000 1.003 118 T CB 0.792 69.722 68.868 0.102 0.000 1.084 118 T HN 0.401 nan 8.240 nan 0.000 0.483 119 I N -0.814 119.712 120.570 -0.073 0.000 3.223 119 I HA 0.771 4.941 4.170 -0.000 0.000 0.317 119 I C 0.765 176.767 176.117 -0.191 0.000 1.050 119 I CA -1.488 59.610 61.300 -0.336 0.000 1.069 119 I CB -0.638 36.881 38.000 -0.803 0.000 1.406 119 I HN 1.130 nan 8.210 nan 0.000 0.596 120 C N 2.783 121.959 119.300 -0.206 0.000 2.376 120 C HA 0.762 5.222 4.460 -0.000 0.000 0.335 120 C C 0.178 175.104 174.990 -0.107 0.000 1.229 120 C CA -0.737 58.208 59.018 -0.122 0.000 1.867 120 C CB 0.500 28.181 27.740 -0.098 0.000 2.319 120 C HN 0.675 nan 8.230 nan 0.000 0.515 121 L N 4.661 125.841 121.223 -0.071 0.000 2.439 121 L HA 0.382 4.722 4.340 -0.000 0.000 0.269 121 L C -1.190 175.652 176.870 -0.048 0.000 1.179 121 L CA -0.583 54.225 54.840 -0.054 0.000 0.828 121 L CB 0.513 42.545 42.059 -0.045 0.000 1.106 121 L HN 0.715 nan 8.230 nan 0.000 0.467 122 P HA 0.211 nan 4.420 nan 0.000 0.297 122 P C -0.819 176.464 177.300 -0.028 0.000 1.303 122 P CA -0.314 62.768 63.100 -0.030 0.000 0.753 122 P CB 1.001 32.691 31.700 -0.017 0.000 1.281 123 S N -1.415 114.270 115.700 -0.024 0.000 2.568 123 S HA 0.489 4.959 4.470 -0.000 0.000 0.293 123 S C 0.343 174.912 174.600 -0.051 0.000 1.089 123 S CA -0.940 57.246 58.200 -0.025 0.000 0.945 123 S CB 0.752 63.952 63.200 0.001 0.000 1.077 123 S HN 0.225 nan 8.310 nan 0.000 0.485 124 M N 2.695 122.233 119.600 -0.102 0.000 2.336 124 M HA 0.043 4.523 4.480 -0.000 0.000 0.371 124 M C -0.775 175.418 176.300 -0.178 0.000 1.542 124 M CA 0.987 56.084 55.300 -0.339 0.000 0.959 124 M CB -1.645 30.725 32.600 -0.383 0.000 2.033 124 M HN 0.874 nan 8.290 nan 0.000 0.472 125 Y N 1.202 121.515 120.300 0.021 0.000 2.994 125 Y HA -0.242 4.306 4.550 -0.003 0.000 0.168 125 Y C 0.267 176.173 175.900 0.010 0.000 1.648 125 Y CA 0.022 58.134 58.100 0.019 0.000 0.924 125 Y CB -2.160 36.310 38.460 0.015 0.000 1.415 125 Y HN 0.758 nan 8.280 nan 0.000 0.391 126 N N 2.325 121.082 118.700 0.095 0.000 3.153 126 N HA 0.188 4.928 4.740 -0.000 0.000 0.208 126 N C -1.664 173.862 175.510 0.026 0.000 1.462 126 N CA -0.493 52.593 53.050 0.059 0.000 0.754 126 N CB 0.984 39.499 38.487 0.048 0.000 1.558 126 N HN 0.441 nan 8.380 nan 0.000 0.605 127 D N 1.286 121.702 120.400 0.027 0.000 2.481 127 D HA 0.426 5.065 4.640 -0.000 0.000 0.244 127 D C -1.993 174.305 176.300 -0.004 0.000 1.057 127 D CA -0.950 53.056 54.000 0.011 0.000 0.848 127 D CB 1.595 42.408 40.800 0.023 0.000 1.388 127 D HN 0.180 nan 8.370 nan 0.000 0.475 128 P HA -0.028 nan 4.420 nan 0.000 0.266 128 P C -0.678 176.595 177.300 -0.046 0.000 1.186 128 P CA -0.164 62.912 63.100 -0.039 0.000 0.767 128 P CB 0.521 32.195 31.700 -0.043 0.000 0.820 129 Q N 2.246 121.984 119.800 -0.104 0.000 2.352 129 Q HA 0.269 4.609 4.340 -0.000 0.000 0.260 129 Q C 0.236 176.112 176.000 -0.207 0.000 0.976 129 Q CA -0.879 54.804 55.803 -0.201 0.000 0.881 129 Q CB -0.007 28.524 28.738 -0.345 0.000 1.235 129 Q HN 0.403 nan 8.270 nan 0.000 0.419 130 F N 0.567 120.518 119.950 0.001 0.000 2.654 130 F HA 0.201 4.728 4.527 -0.000 0.000 0.338 130 F C 1.398 177.189 175.800 -0.014 0.000 1.126 130 F CA 0.605 58.603 58.000 -0.004 0.000 1.352 130 F CB -0.520 38.481 39.000 0.002 0.000 1.013 130 F HN 0.905 nan 8.300 nan 0.000 0.632 131 G N 0.519 109.508 108.800 0.314 0.000 2.284 131 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.247 131 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.247 131 G C 0.362 175.290 174.900 0.046 0.000 1.012 131 G CA 0.089 45.298 45.100 0.183 0.000 0.618 131 G HN 1.023 nan 8.290 nan 0.000 0.521 132 T N 2.766 117.324 114.554 0.006 0.000 2.829 132 T HA 0.465 4.815 4.350 -0.000 0.000 0.293 132 T C 0.693 175.378 174.700 -0.025 0.000 0.970 132 T CA 0.776 62.861 62.100 -0.025 0.000 1.168 132 T CB 1.137 69.980 68.868 -0.043 0.000 0.911 132 T HN 0.381 nan 8.240 nan 0.000 0.535 133 S N 2.259 117.941 115.700 -0.030 0.000 2.565 133 S HA 0.451 4.921 4.470 -0.000 0.000 0.276 133 S C 0.222 174.794 174.600 -0.046 0.000 1.326 133 S CA -0.813 57.364 58.200 -0.038 0.000 1.045 133 S CB 0.225 63.404 63.200 -0.034 0.000 0.918 133 S HN 0.841 nan 8.310 nan 0.000 0.505 134 c N 1.275 119.840 118.600 -0.059 0.000 3.318 134 c HA 0.750 5.320 4.570 -0.000 0.000 0.329 134 c C -0.444 173.608 174.090 -0.062 0.000 1.449 134 c CA -1.054 55.235 56.329 -0.066 0.000 1.397 134 c CB 1.429 43.878 42.510 -0.102 0.000 1.810 134 c HN 0.998 nan 8.230 nan 0.000 0.449 135 E N 0.815 120.987 120.200 -0.046 0.000 2.336 135 E HA 0.852 5.202 4.350 -0.000 0.000 0.267 135 E C -1.417 175.170 176.600 -0.023 0.000 0.906 135 E CA -0.654 55.729 56.400 -0.029 0.000 0.781 135 E CB 1.905 31.610 29.700 0.008 0.000 1.261 135 E HN 0.760 nan 8.360 nan 0.000 0.436 136 I N -1.259 119.295 120.570 -0.028 0.000 2.619 136 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 136 I C -1.119 174.960 176.117 -0.064 0.000 1.100 136 I CA -0.777 60.519 61.300 -0.007 0.000 1.043 136 I CB 2.434 40.442 38.000 0.013 0.000 1.239 136 I HN 0.408 nan 8.210 nan 0.000 0.420 137 T N 3.599 118.103 114.554 -0.084 0.000 2.855 137 T HA 0.875 5.225 4.350 -0.000 0.000 0.281 137 T C 0.005 174.462 174.700 -0.406 0.000 1.007 137 T CA -0.747 61.164 62.100 -0.314 0.000 1.009 137 T CB 1.777 70.364 68.868 -0.468 0.000 0.983 137 T HN 1.138 nan 8.240 nan 0.000 0.455 138 G N 0.372 108.832 108.800 -0.566 0.000 2.519 138 G HA2 0.476 4.436 3.960 -0.000 0.000 0.292 138 G HA3 0.476 4.436 3.960 -0.000 0.000 0.292 138 G C -0.980 173.609 174.900 -0.518 0.000 1.507 138 G CA -0.742 44.085 45.100 -0.455 0.000 0.806 138 G HN 0.523 nan 8.290 nan 0.000 0.523 139 F N 1.486 121.276 119.950 -0.267 0.000 2.660 139 F HA 0.346 4.873 4.527 -0.001 0.000 0.302 139 F C 1.874 177.365 175.800 -0.514 0.000 1.103 139 F CA 0.034 57.802 58.000 -0.388 0.000 1.340 139 F CB 0.466 39.111 39.000 -0.592 0.000 1.048 139 F HN 0.611 nan 8.300 nan 0.000 0.551 140 G N 0.401 109.019 108.800 -0.303 0.000 2.684 140 G HA2 0.082 4.042 3.960 -0.000 0.000 0.255 140 G HA3 0.082 4.042 3.960 -0.000 0.000 0.255 140 G C 0.125 174.847 174.900 -0.296 0.000 1.219 140 G CA -0.661 44.177 45.100 -0.438 0.000 0.901 140 G HN 0.129 nan 8.290 nan 0.000 0.548 141 K N -0.462 119.817 120.400 -0.203 0.000 2.494 141 K HA 0.005 4.324 4.320 -0.000 0.000 0.273 141 K C 1.014 177.593 176.600 -0.034 0.000 0.970 141 K CA 0.516 56.791 56.287 -0.021 0.000 0.963 141 K CB 0.790 33.332 32.500 0.070 0.000 0.913 141 K HN 0.626 nan 8.250 nan 0.000 0.502 142 E N 0.823 121.022 120.200 -0.002 0.000 2.340 142 E HA -0.000 4.350 4.350 -0.000 0.000 0.198 142 E C -0.492 176.114 176.600 0.010 0.000 0.961 142 E CA 0.333 56.722 56.400 -0.019 0.000 0.905 142 E CB 0.381 30.075 29.700 -0.011 0.000 0.884 142 E HN 0.449 nan 8.360 nan 0.000 0.491 143 N N -0.831 117.891 118.700 0.038 0.000 2.425 143 N HA 0.118 4.857 4.740 -0.000 0.000 0.289 143 N C -0.179 175.371 175.510 0.066 0.000 1.074 143 N CA -0.169 52.910 53.050 0.048 0.000 0.905 143 N CB 2.007 40.525 38.487 0.052 0.000 1.586 143 N HN -0.235 nan 8.380 nan 0.000 0.490 144 S N -0.068 115.669 115.700 0.062 0.000 2.393 144 S HA -0.229 4.241 4.470 -0.000 0.000 0.234 144 S C 1.457 176.109 174.600 0.087 0.000 1.064 144 S CA 2.104 60.348 58.200 0.073 0.000 1.088 144 S CB -0.579 62.656 63.200 0.059 0.000 0.939 144 S HN 0.845 nan 8.310 nan 0.000 0.448 145 T N 0.222 114.823 114.554 0.079 0.000 3.722 145 T HA 0.234 4.584 4.350 -0.000 0.000 0.247 145 T C -0.526 174.250 174.700 0.126 0.000 1.004 145 T CA -0.099 62.053 62.100 0.088 0.000 0.947 145 T CB -0.501 68.408 68.868 0.069 0.000 1.114 145 T HN 0.045 nan 8.240 nan 0.000 0.633 146 D N 0.414 120.905 120.400 0.151 0.000 2.477 146 D HA 0.427 5.067 4.640 -0.000 0.000 0.234 146 D C 0.029 176.491 176.300 0.269 0.000 1.048 146 D CA -0.859 53.265 54.000 0.206 0.000 0.959 146 D CB 1.259 42.139 40.800 0.134 0.000 1.408 146 D HN 0.330 nan 8.370 nan 0.000 0.496 147 Y N -1.159 119.177 120.300 0.059 0.000 2.563 147 Y HA 0.503 5.052 4.550 -0.000 0.000 0.250 147 Y C -0.825 175.073 175.900 -0.004 0.000 1.126 147 Y CA -0.493 57.625 58.100 0.030 0.000 1.231 147 Y CB 0.130 38.597 38.460 0.011 0.000 1.288 147 Y HN 0.070 nan 8.280 nan 0.000 0.537 148 L N 1.821 122.844 121.223 -0.333 0.000 2.362 148 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 148 L C -0.753 176.136 176.870 0.032 0.000 0.998 148 L CA -0.998 53.653 54.840 -0.315 0.000 0.820 148 L CB 1.990 43.755 42.059 -0.490 0.000 1.270 148 L HN 0.097 nan 8.230 nan 0.000 0.415 149 Y N 2.938 123.174 120.300 -0.108 0.000 2.336 149 Y HA 0.146 4.696 4.550 -0.000 0.000 0.331 149 Y C -1.453 174.410 175.900 -0.062 0.000 1.211 149 Y CA -2.033 56.021 58.100 -0.077 0.000 1.346 149 Y CB 0.883 39.271 38.460 -0.121 0.000 1.271 149 Y HN 0.346 nan 8.280 nan 0.000 0.538 150 P HA -0.058 nan 4.420 nan 0.000 0.267 150 P C -0.175 177.220 177.300 0.159 0.000 1.205 150 P CA 0.079 63.260 63.100 0.135 0.000 0.765 150 P CB 1.280 33.047 31.700 0.111 0.000 0.828 151 E N 1.952 122.232 120.200 0.133 0.000 2.472 151 E HA -0.107 4.243 4.350 -0.000 0.000 0.200 151 E C 0.377 177.087 176.600 0.184 0.000 1.046 151 E CA 1.008 57.464 56.400 0.094 0.000 0.871 151 E CB 0.122 29.851 29.700 0.049 0.000 0.806 151 E HN 0.465 nan 8.360 nan 0.000 0.533 152 Q N -0.288 119.702 119.800 0.317 0.000 2.359 152 Q HA 0.305 4.645 4.340 -0.000 0.000 0.274 152 Q C -1.423 174.767 176.000 0.317 0.000 1.074 152 Q CA -1.114 54.910 55.803 0.369 0.000 0.810 152 Q CB 1.491 30.418 28.738 0.315 0.000 1.342 152 Q HN 0.178 nan 8.270 nan 0.000 0.427 153 L N 2.755 124.029 121.223 0.085 0.000 2.485 153 L HA 0.167 4.507 4.340 -0.000 0.000 0.275 153 L C -0.879 175.782 176.870 -0.347 0.000 1.207 153 L CA 1.228 55.740 54.840 -0.546 0.000 0.855 153 L CB 0.307 41.922 42.059 -0.740 0.000 1.114 153 L HN 0.507 nan 8.230 nan 0.000 0.485 154 K N 4.591 124.698 120.400 -0.488 0.000 2.350 154 K HA 0.796 5.116 4.320 -0.000 0.000 0.241 154 K C -1.118 175.250 176.600 -0.388 0.000 0.994 154 K CA -0.950 55.065 56.287 -0.455 0.000 0.839 154 K CB 2.145 34.313 32.500 -0.554 0.000 1.244 154 K HN 0.637 nan 8.250 nan 0.000 0.443 155 M N -1.613 117.808 119.600 -0.299 0.000 2.520 155 M HA 0.527 5.007 4.480 -0.000 0.000 0.280 155 M C -0.887 175.316 176.300 -0.161 0.000 1.232 155 M CA -0.411 54.757 55.300 -0.221 0.000 0.892 155 M CB 2.026 34.510 32.600 -0.193 0.000 1.728 155 M HN 0.467 nan 8.290 nan 0.000 0.475 156 T N 0.452 114.935 114.554 -0.119 0.000 2.762 156 T HA 0.875 5.224 4.350 -0.000 0.000 0.301 156 T C -1.815 172.847 174.700 -0.064 0.000 1.299 156 T CA -0.543 61.505 62.100 -0.087 0.000 1.005 156 T CB 1.731 70.550 68.868 -0.081 0.000 1.377 156 T HN 0.798 nan 8.240 nan 0.000 0.504 157 V N 2.601 122.481 119.914 -0.056 0.000 2.628 157 V HA 0.847 4.967 4.120 -0.000 0.000 0.306 157 V C -0.086 175.975 176.094 -0.054 0.000 1.045 157 V CA -0.498 61.771 62.300 -0.051 0.000 0.905 157 V CB 1.492 33.288 31.823 -0.045 0.000 0.997 157 V HN 0.909 nan 8.190 nan 0.000 0.436 158 V N 1.161 121.039 119.914 -0.060 0.000 3.160 158 V HA 0.772 4.891 4.120 -0.000 0.000 0.310 158 V C -1.087 174.969 176.094 -0.063 0.000 1.181 158 V CA -1.108 61.155 62.300 -0.061 0.000 1.047 158 V CB 2.504 34.303 31.823 -0.041 0.000 1.068 158 V HN 0.689 nan 8.190 nan 0.000 0.441 159 K N 1.914 122.279 120.400 -0.059 0.000 2.221 159 K HA 0.640 4.960 4.320 -0.000 0.000 0.258 159 K C -0.816 175.778 176.600 -0.010 0.000 0.944 159 K CA -0.558 55.708 56.287 -0.037 0.000 0.823 159 K CB 2.408 34.884 32.500 -0.039 0.000 1.113 159 K HN 0.698 nan 8.250 nan 0.000 0.431 160 L N 3.233 124.462 121.223 0.011 0.000 2.426 160 L HA 0.339 4.679 4.340 -0.000 0.000 0.271 160 L C 0.454 177.386 176.870 0.102 0.000 1.169 160 L CA -0.267 54.599 54.840 0.044 0.000 0.836 160 L CB 0.251 42.333 42.059 0.038 0.000 1.112 160 L HN 0.382 nan 8.230 nan 0.000 0.465 161 I N 1.301 121.935 120.570 0.108 0.000 2.493 161 I HA 0.199 4.369 4.170 -0.000 0.000 0.298 161 I C 0.597 176.784 176.117 0.115 0.000 0.998 161 I CA -0.455 60.902 61.300 0.095 0.000 1.137 161 I CB 2.190 40.243 38.000 0.088 0.000 1.310 161 I HN 0.732 nan 8.210 nan 0.000 0.445 162 S N 3.905 119.644 115.700 0.064 0.000 2.592 162 S HA -0.080 4.390 4.470 -0.000 0.000 0.256 162 S C 1.150 175.832 174.600 0.137 0.000 1.369 162 S CA 0.196 58.464 58.200 0.113 0.000 0.984 162 S CB 0.397 63.573 63.200 -0.040 0.000 0.919 162 S HN 0.837 nan 8.310 nan 0.000 0.576 163 H N 1.782 120.881 119.070 0.048 0.000 2.317 163 H HA -0.054 4.502 4.556 -0.000 0.000 0.304 163 H C 2.409 177.742 175.328 0.009 0.000 1.067 163 H CA 1.236 57.311 56.048 0.044 0.000 1.352 163 H CB -0.075 29.719 29.762 0.053 0.000 1.398 163 H HN 0.825 nan 8.280 nan 0.000 0.510 164 R N 0.756 121.201 120.500 -0.091 0.000 2.193 164 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 164 R C 2.071 178.276 176.300 -0.159 0.000 1.110 164 R CA 1.829 57.812 56.100 -0.194 0.000 0.988 164 R CB -0.335 29.866 30.300 -0.166 0.000 0.871 164 R HN 0.483 nan 8.270 nan 0.000 0.458 165 E N 0.362 120.461 120.200 -0.167 0.000 2.107 165 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 165 E C 1.374 177.718 176.600 -0.427 0.000 0.982 165 E CA 1.193 57.410 56.400 -0.305 0.000 0.809 165 E CB -0.068 29.446 29.700 -0.309 0.000 0.756 165 E HN 0.432 nan 8.360 nan 0.000 0.459 166 c N 0.772 119.285 118.600 -0.145 0.000 2.500 166 c HA 0.103 4.673 4.570 -0.000 0.000 0.273 166 c C 2.237 176.425 174.090 0.162 0.000 1.428 166 c CA 0.404 56.766 56.329 0.055 0.000 1.766 166 c CB -0.801 41.851 42.510 0.236 0.000 1.817 166 c HN 0.474 nan 8.230 nan 0.000 0.543 167 Q N 0.001 119.848 119.800 0.078 0.000 2.280 167 Q HA 0.107 4.447 4.340 -0.000 0.000 0.201 167 Q C 0.452 176.479 176.000 0.045 0.000 0.890 167 Q CA 0.036 55.904 55.803 0.108 0.000 0.947 167 Q CB 0.150 28.901 28.738 0.021 0.000 1.081 167 Q HN 0.671 nan 8.270 nan 0.000 0.502 168 Q N 0.524 120.315 119.800 -0.015 0.000 2.471 168 Q HA 0.047 4.387 4.340 -0.000 0.000 0.223 168 Q C -1.634 174.437 176.000 0.118 0.000 1.045 168 Q CA -1.256 54.552 55.803 0.009 0.000 0.956 168 Q CB 0.237 28.931 28.738 -0.073 0.000 1.249 168 Q HN 0.137 nan 8.270 nan 0.000 0.549 169 P HA -0.165 nan 4.420 nan 0.000 0.215 169 P C 0.416 177.749 177.300 0.055 0.000 1.157 169 P CA 1.635 64.782 63.100 0.079 0.000 0.863 169 P CB 0.083 31.821 31.700 0.063 0.000 0.787 170 H N -2.605 116.527 119.070 0.103 0.000 2.562 170 H HA 0.083 4.639 4.556 -0.001 0.000 0.272 170 H C 0.716 176.021 175.328 -0.039 0.000 1.019 170 H CA 0.679 56.749 56.048 0.038 0.000 1.160 170 H CB -0.428 29.349 29.762 0.026 0.000 1.334 170 H HN 0.231 nan 8.280 nan 0.000 0.611 171 Y N -2.419 117.834 120.300 -0.078 0.000 2.603 171 Y HA 0.104 4.654 4.550 -0.000 0.000 0.165 171 Y C 0.784 176.489 175.900 -0.325 0.000 1.186 171 Y CA -0.483 57.457 58.100 -0.267 0.000 1.600 171 Y CB -0.268 38.099 38.460 -0.156 0.000 1.092 171 Y HN -0.122 nan 8.280 nan 0.000 0.430 172 Y N 0.402 120.883 120.300 0.303 0.000 2.449 172 Y HA 0.366 4.916 4.550 -0.000 0.000 0.254 172 Y C 1.348 177.364 175.900 0.193 0.000 1.140 172 Y CA 0.010 58.261 58.100 0.252 0.000 1.272 172 Y CB -0.008 38.651 38.460 0.330 0.000 1.114 172 Y HN 0.614 nan 8.280 nan 0.000 0.525 173 G N 0.291 109.253 108.800 0.270 0.000 2.550 173 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.277 173 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.277 173 G C 1.019 176.031 174.900 0.186 0.000 1.190 173 G CA 0.392 45.598 45.100 0.176 0.000 0.971 173 G HN 0.207 nan 8.290 nan 0.000 0.559 174 S N 1.160 116.944 115.700 0.140 0.000 2.634 174 S HA 0.214 4.684 4.470 -0.000 0.000 0.221 174 S C 1.412 176.096 174.600 0.139 0.000 0.952 174 S CA 1.015 59.294 58.200 0.132 0.000 0.930 174 S CB 0.247 63.496 63.200 0.081 0.000 0.780 174 S HN 0.566 nan 8.310 nan 0.000 0.498 175 E N 0.782 121.081 120.200 0.165 0.000 2.502 175 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 175 E C 0.131 176.837 176.600 0.176 0.000 1.062 175 E CA 0.135 56.593 56.400 0.097 0.000 0.867 175 E CB 0.418 30.133 29.700 0.025 0.000 0.888 175 E HN 0.194 nan 8.360 nan 0.000 0.510 176 V N 2.347 122.435 119.914 0.291 0.000 2.326 176 V HA 0.146 4.265 4.120 -0.000 0.000 0.281 176 V C 0.273 176.500 176.094 0.221 0.000 1.015 176 V CA -0.412 62.079 62.300 0.317 0.000 0.823 176 V CB 0.900 32.940 31.823 0.360 0.000 1.009 176 V HN 0.216 nan 8.190 nan 0.000 0.436 177 T N 2.689 117.323 114.554 0.134 0.000 2.801 177 T HA 0.145 4.495 4.350 -0.000 0.000 0.324 177 T C 1.493 176.091 174.700 -0.170 0.000 1.088 177 T CA 0.516 62.647 62.100 0.053 0.000 0.975 177 T CB 0.694 69.592 68.868 0.051 0.000 1.316 177 T HN 0.880 nan 8.240 nan 0.000 0.533 178 T N -2.155 112.288 114.554 -0.185 0.000 3.023 178 T HA 0.093 4.443 4.350 -0.000 0.000 0.266 178 T C 1.222 175.774 174.700 -0.246 0.000 1.093 178 T CA 0.365 62.277 62.100 -0.314 0.000 1.129 178 T CB -0.426 68.358 68.868 -0.141 0.000 0.899 178 T HN 0.623 nan 8.240 nan 0.000 0.491 179 K N 1.077 121.360 120.400 -0.196 0.000 2.627 179 K HA 0.395 4.715 4.320 -0.000 0.000 0.212 179 K C -0.098 176.515 176.600 0.021 0.000 1.041 179 K CA 0.097 56.296 56.287 -0.147 0.000 1.205 179 K CB -0.270 32.106 32.500 -0.205 0.000 0.936 179 K HN 0.467 nan 8.250 nan 0.000 0.489 180 M N 0.559 120.148 119.600 -0.018 0.000 2.593 180 M HA 0.466 4.946 4.480 -0.000 0.000 0.290 180 M C -1.089 175.220 176.300 0.014 0.000 1.244 180 M CA -0.830 54.491 55.300 0.035 0.000 0.857 180 M CB 2.147 34.785 32.600 0.063 0.000 1.738 180 M HN -0.091 nan 8.290 nan 0.000 0.461 181 L N 0.391 121.654 121.223 0.067 0.000 2.354 181 L HA 0.755 5.095 4.340 -0.000 0.000 0.264 181 L C -1.351 175.606 176.870 0.145 0.000 1.008 181 L CA -0.837 54.062 54.840 0.098 0.000 0.819 181 L CB 2.483 44.608 42.059 0.109 0.000 1.339 181 L HN 0.751 nan 8.230 nan 0.000 0.420 182 c N 1.543 120.234 118.600 0.151 0.000 2.563 182 c HA 0.965 5.535 4.570 -0.000 0.000 0.314 182 c C -0.019 174.181 174.090 0.183 0.000 1.199 182 c CA -0.650 55.792 56.329 0.189 0.000 1.564 182 c CB 1.247 43.875 42.510 0.196 0.000 2.173 182 c HN 0.901 nan 8.230 nan 0.000 0.485 183 A N 1.539 124.493 122.820 0.223 0.000 2.574 183 A HA 1.030 5.349 4.320 -0.000 0.000 0.297 183 A C -1.008 176.654 177.584 0.131 0.000 1.062 183 A CA 0.142 52.251 52.037 0.120 0.000 0.686 183 A CB 1.421 20.419 19.000 -0.004 0.000 1.285 183 A HN 2.240 nan 8.150 nan 0.000 0.403 184 A N 0.864 123.701 122.820 0.029 0.000 2.569 184 A HA 0.597 4.917 4.320 -0.000 0.000 0.292 184 A C -1.594 175.877 177.584 -0.188 0.000 1.032 184 A CA -0.391 51.629 52.037 -0.029 0.000 0.669 184 A CB 0.659 19.682 19.000 0.038 0.000 1.290 184 A HN 1.117 nan 8.150 nan 0.000 0.422 185 D N 1.082 121.355 120.400 -0.211 0.000 2.417 185 D HA 0.370 5.010 4.640 -0.000 0.000 0.250 185 D C -1.618 174.328 176.300 -0.590 0.000 1.166 185 D CA -1.250 52.585 54.000 -0.274 0.000 0.881 185 D CB 1.112 41.812 40.800 -0.167 0.000 1.164 185 D HN 0.112 nan 8.370 nan 0.000 0.467 186 P HA -0.062 nan 4.420 nan 0.000 0.231 186 P C 0.408 177.304 177.300 -0.673 0.000 1.158 186 P CA 0.768 63.503 63.100 -0.608 0.000 0.763 186 P CB 0.302 31.828 31.700 -0.289 0.000 0.805 187 Q N -3.225 116.263 119.800 -0.519 0.000 2.246 187 Q HA 0.085 4.425 4.340 -0.000 0.000 0.222 187 Q C -0.058 175.904 176.000 -0.064 0.000 0.851 187 Q CA -0.000 55.665 55.803 -0.230 0.000 0.945 187 Q CB -0.146 28.544 28.738 -0.080 0.000 1.122 187 Q HN 0.316 nan 8.270 nan 0.000 0.508 188 W N 1.332 122.628 121.300 -0.006 0.000 5.721 188 W HA -0.228 4.432 4.660 -0.001 0.000 0.406 188 W C 0.760 177.273 176.519 -0.011 0.000 1.576 188 W CA 0.160 57.498 57.345 -0.011 0.000 0.977 188 W CB -1.775 27.670 29.460 -0.025 0.000 2.771 188 W HN -0.007 nan 8.180 nan 0.000 1.435 189 K N -1.099 119.362 120.400 0.101 0.000 2.399 189 K HA 0.199 4.519 4.320 -0.000 0.000 0.196 189 K C 0.908 177.532 176.600 0.040 0.000 1.103 189 K CA 0.877 57.205 56.287 0.068 0.000 0.986 189 K CB 1.015 33.535 32.500 0.034 0.000 0.952 189 K HN 0.150 nan 8.250 nan 0.000 0.541 190 T N 0.261 114.829 114.554 0.024 0.000 2.907 190 T HA 0.499 4.849 4.350 -0.000 0.000 0.292 190 T C -1.744 172.972 174.700 0.026 0.000 1.043 190 T CA -0.420 61.683 62.100 0.005 0.000 1.003 190 T CB 1.753 70.605 68.868 -0.026 0.000 1.084 190 T HN 0.132 nan 8.240 nan 0.000 0.483 191 D N 0.330 120.743 120.400 0.021 0.000 2.893 191 D HA 0.398 5.038 4.640 -0.000 0.000 0.346 191 D C -1.237 175.083 176.300 0.033 0.000 1.402 191 D CA -0.376 53.654 54.000 0.050 0.000 0.815 191 D CB 0.741 41.592 40.800 0.086 0.000 1.403 191 D HN 0.528 nan 8.370 nan 0.000 0.484 192 S N -0.496 115.239 115.700 0.059 0.000 2.687 192 S HA 0.770 5.240 4.470 -0.000 0.000 0.283 192 S C -0.559 174.054 174.600 0.022 0.000 1.170 192 S CA -0.597 57.627 58.200 0.041 0.000 1.008 192 S CB 1.530 64.779 63.200 0.081 0.000 1.026 192 S HN 0.647 nan 8.310 nan 0.000 0.541 193 c N 0.105 118.708 118.600 0.005 0.000 3.258 193 c HA 0.467 5.037 4.570 -0.000 0.000 0.376 193 c C -0.977 173.124 174.090 0.019 0.000 1.869 193 c CA -0.544 55.795 56.329 0.017 0.000 1.189 193 c CB 1.202 43.720 42.510 0.013 0.000 2.230 193 c HN 0.953 nan 8.230 nan 0.000 0.432 194 Q N 0.152 119.983 119.800 0.052 0.000 2.330 194 Q HA 0.403 4.743 4.340 -0.000 0.000 0.279 194 Q C 1.046 177.039 176.000 -0.011 0.000 1.024 194 Q CA 1.762 57.618 55.803 0.089 0.000 0.900 194 Q CB 0.449 29.288 28.738 0.167 0.000 1.221 194 Q HN 1.434 nan 8.270 nan 0.000 0.396 195 G N 3.584 112.392 108.800 0.012 0.000 2.308 195 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.221 195 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.221 195 G C 0.424 175.314 174.900 -0.015 0.000 1.032 195 G CA 0.209 45.202 45.100 -0.178 0.000 0.623 195 G HN 0.749 nan 8.290 nan 0.000 0.506 196 D N 1.596 121.983 120.400 -0.021 0.000 2.340 196 D HA 0.218 4.858 4.640 -0.000 0.000 0.220 196 D C 1.277 177.637 176.300 0.100 0.000 1.039 196 D CA 0.711 54.739 54.000 0.047 0.000 0.866 196 D CB 0.227 41.026 40.800 -0.002 0.000 0.913 196 D HN 0.410 nan 8.370 nan 0.000 0.523 197 S N -0.324 115.430 115.700 0.089 0.000 2.550 197 S HA 0.195 4.665 4.470 -0.000 0.000 0.285 197 S C 1.627 176.264 174.600 0.061 0.000 1.326 197 S CA 0.655 58.914 58.200 0.098 0.000 1.037 197 S CB 0.643 63.927 63.200 0.140 0.000 0.838 197 S HN 0.453 nan 8.310 nan 0.000 0.519 198 G N 1.015 109.851 108.800 0.060 0.000 2.200 198 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.267 198 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.267 198 G C 0.422 175.395 174.900 0.122 0.000 0.993 198 G CA 0.323 45.446 45.100 0.038 0.000 0.701 198 G HN 1.119 nan 8.290 nan 0.000 0.524 199 G N -0.114 108.796 108.800 0.184 0.000 2.547 199 G HA2 0.682 4.642 3.960 -0.000 0.000 0.291 199 G HA3 0.682 4.642 3.960 -0.000 0.000 0.291 199 G C -2.010 173.038 174.900 0.246 0.000 1.211 199 G CA -0.656 44.600 45.100 0.260 0.000 0.950 199 G HN 0.256 nan 8.290 nan 0.000 0.504 200 P HA 0.149 nan 4.420 nan 0.000 0.276 200 P C -0.801 176.581 177.300 0.135 0.000 1.243 200 P CA -0.299 62.933 63.100 0.220 0.000 0.768 200 P CB 1.618 33.532 31.700 0.357 0.000 0.856 201 L N 6.105 127.349 121.223 0.035 0.000 2.321 201 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 201 L C -0.829 175.976 176.870 -0.108 0.000 1.050 201 L CA -0.548 54.215 54.840 -0.127 0.000 0.893 201 L CB 0.548 42.385 42.059 -0.370 0.000 1.272 201 L HN 0.033 nan 8.230 nan 0.000 0.435 202 V N 4.580 124.458 119.914 -0.060 0.000 2.385 202 V HA 0.305 4.424 4.120 -0.000 0.000 0.269 202 V C 0.292 176.339 176.094 -0.079 0.000 1.043 202 V CA -0.339 61.911 62.300 -0.083 0.000 0.906 202 V CB 0.731 32.524 31.823 -0.050 0.000 0.995 202 V HN 0.812 nan 8.190 nan 0.000 0.467 203 c N 3.061 121.604 118.600 -0.095 0.000 2.349 203 c HA 0.523 5.093 4.570 -0.000 0.000 0.361 203 c C 1.054 175.102 174.090 -0.070 0.000 1.189 203 c CA -0.446 55.837 56.329 -0.076 0.000 2.155 203 c CB 1.655 44.120 42.510 -0.075 0.000 2.336 203 c HN 0.794 nan 8.230 nan 0.000 0.540 204 S N 1.605 117.274 115.700 -0.052 0.000 2.665 204 S HA 0.371 4.841 4.470 -0.000 0.000 0.230 204 S C -0.688 173.887 174.600 -0.043 0.000 1.326 204 S CA -0.396 57.777 58.200 -0.045 0.000 1.055 204 S CB -0.527 62.657 63.200 -0.027 0.000 1.178 204 S HN 0.536 nan 8.310 nan 0.000 0.489 205 L N 5.221 126.415 121.223 -0.049 0.000 2.295 205 L HA 0.426 4.766 4.340 -0.000 0.000 0.288 205 L C 0.302 177.152 176.870 -0.034 0.000 1.079 205 L CA 0.897 55.713 54.840 -0.041 0.000 0.830 205 L CB -0.182 41.852 42.059 -0.042 0.000 1.200 205 L HN 0.806 nan 8.230 nan 0.000 0.438 206 Q N 3.946 123.729 119.800 -0.028 0.000 2.464 206 Q HA -0.167 4.173 4.340 -0.000 0.000 0.286 206 Q C 1.040 177.028 176.000 -0.020 0.000 1.343 206 Q CA 0.683 56.473 55.803 -0.022 0.000 0.772 206 Q CB -1.882 26.844 28.738 -0.020 0.000 1.160 206 Q HN 1.246 nan 8.270 nan 0.000 0.422 207 G N -0.691 108.097 108.800 -0.019 0.000 2.377 207 G HA2 -0.421 3.538 3.960 -0.000 0.000 0.250 207 G HA3 -0.421 3.538 3.960 -0.000 0.000 0.250 207 G C 0.230 175.120 174.900 -0.016 0.000 1.039 207 G CA 0.623 45.715 45.100 -0.014 0.000 0.625 207 G HN 0.417 nan 8.290 nan 0.000 0.526 208 R N 1.004 121.489 120.500 -0.025 0.000 2.486 208 R HA 0.711 5.051 4.340 -0.000 0.000 0.286 208 R C 0.699 176.964 176.300 -0.058 0.000 0.999 208 R CA -0.871 55.208 56.100 -0.036 0.000 0.993 208 R CB 0.252 30.528 30.300 -0.040 0.000 1.084 208 R HN 0.124 nan 8.270 nan 0.000 0.487 209 M N 2.760 122.312 119.600 -0.080 0.000 2.217 209 M HA 0.275 4.754 4.480 -0.000 0.000 0.354 209 M C -0.475 175.708 176.300 -0.196 0.000 1.225 209 M CA 0.217 55.434 55.300 -0.138 0.000 1.137 209 M CB 1.064 33.555 32.600 -0.181 0.000 1.576 209 M HN 0.645 nan 8.290 nan 0.000 0.461 210 T N 2.915 117.350 114.554 -0.199 0.000 2.912 210 T HA 0.435 4.784 4.350 -0.000 0.000 0.299 210 T C -0.681 173.896 174.700 -0.206 0.000 1.052 210 T CA -0.734 61.253 62.100 -0.189 0.000 0.996 210 T CB 2.076 70.876 68.868 -0.113 0.000 1.070 210 T HN 0.545 nan 8.240 nan 0.000 0.465 211 L N 3.124 124.225 121.223 -0.203 0.000 2.401 211 L HA 0.368 4.708 4.340 -0.000 0.000 0.283 211 L C 1.047 177.871 176.870 -0.077 0.000 1.151 211 L CA 0.780 55.528 54.840 -0.153 0.000 0.942 211 L CB -0.558 41.420 42.059 -0.133 0.000 1.283 211 L HN 0.787 nan 8.230 nan 0.000 0.442 212 T N 2.459 116.970 114.554 -0.073 0.000 2.901 212 T HA 0.301 4.651 4.350 -0.000 0.000 0.252 212 T C 0.687 175.383 174.700 -0.007 0.000 1.035 212 T CA 0.743 62.818 62.100 -0.042 0.000 1.142 212 T CB 0.076 68.906 68.868 -0.063 0.000 0.869 212 T HN 0.679 nan 8.240 nan 0.000 0.442 213 G N -0.017 108.767 108.800 -0.026 0.000 2.685 213 G HA2 0.717 4.676 3.960 -0.000 0.000 0.298 213 G HA3 0.717 4.676 3.960 -0.000 0.000 0.298 213 G C -1.539 173.442 174.900 0.134 0.000 1.277 213 G CA -0.742 44.392 45.100 0.057 0.000 0.986 213 G HN 0.315 nan 8.290 nan 0.000 0.487 214 I N 0.768 121.492 120.570 0.257 0.000 2.534 214 I HA 0.168 4.338 4.170 -0.000 0.000 0.286 214 I C -0.175 176.105 176.117 0.273 0.000 1.094 214 I CA -0.853 60.585 61.300 0.229 0.000 1.055 214 I CB 2.233 40.300 38.000 0.112 0.000 1.225 214 I HN 0.127 nan 8.210 nan 0.000 0.435 215 V N 5.028 125.122 119.914 0.300 0.000 2.583 215 V HA -0.091 4.029 4.120 -0.000 0.000 0.302 215 V C 0.885 176.981 176.094 0.003 0.000 1.033 215 V CA 1.013 63.340 62.300 0.045 0.000 1.194 215 V CB 0.602 32.500 31.823 0.125 0.000 0.879 215 V HN 0.986 nan 8.190 nan 0.000 0.482 216 S N 5.172 120.778 115.700 -0.156 0.000 3.627 216 S HA 0.359 4.829 4.470 -0.000 0.000 0.190 216 S C 0.037 174.590 174.600 -0.078 0.000 0.880 216 S CA -0.066 58.118 58.200 -0.027 0.000 0.894 216 S CB 0.528 63.766 63.200 0.063 0.000 1.095 216 S HN 0.851 nan 8.310 nan 0.000 0.655 217 W N 0.816 121.955 121.300 -0.269 0.000 3.207 217 W HA 0.736 5.395 4.660 -0.001 0.000 0.326 217 W C -0.393 176.007 176.519 -0.198 0.000 1.190 217 W CA -0.633 56.597 57.345 -0.190 0.000 1.011 217 W CB 0.318 29.736 29.460 -0.069 0.000 1.511 217 W HN 0.854 nan 8.180 nan 0.000 0.606 218 G N 1.282 110.188 108.800 0.176 0.000 2.238 218 G HA2 0.259 4.219 3.960 -0.000 0.000 0.276 218 G HA3 0.259 4.219 3.960 -0.000 0.000 0.276 218 G C -1.827 173.200 174.900 0.211 0.000 1.744 218 G CA -1.318 43.809 45.100 0.046 0.000 0.912 218 G HN 0.677 nan 8.290 nan 0.000 0.744 219 R N 1.737 122.428 120.500 0.318 0.000 2.457 219 R HA 0.523 4.863 4.340 -0.000 0.000 0.335 219 R C 1.422 177.796 176.300 0.122 0.000 1.003 219 R CA 2.004 58.242 56.100 0.229 0.000 1.003 219 R CB -0.328 30.121 30.300 0.248 0.000 0.950 219 R HN 2.486 nan 8.270 nan 0.000 0.428 220 G N 2.638 111.496 108.800 0.096 0.000 2.552 220 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.265 220 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.265 220 G C -0.911 174.028 174.900 0.066 0.000 1.234 220 G CA -0.035 45.105 45.100 0.066 0.000 0.944 220 G HN 0.832 nan 8.290 nan 0.000 0.568 221 c N -0.127 118.506 118.600 0.054 0.000 2.789 221 c HA 0.815 5.385 4.570 -0.000 0.000 0.367 221 c C 0.852 174.980 174.090 0.062 0.000 1.062 221 c CA 0.758 57.122 56.329 0.058 0.000 1.297 221 c CB 0.188 42.728 42.510 0.051 0.000 1.794 221 c HN 2.678 nan 8.230 nan 0.000 0.474 222 A N 3.179 126.053 122.820 0.091 0.000 3.009 222 A HA -0.163 4.157 4.320 -0.000 0.000 0.264 222 A C -0.200 177.448 177.584 0.107 0.000 1.408 222 A CA 0.693 52.812 52.037 0.136 0.000 0.789 222 A CB -2.053 17.012 19.000 0.108 0.000 1.040 222 A HN 0.831 nan 8.150 nan 0.000 0.576 223 L N -0.368 120.869 121.223 0.023 0.000 2.343 223 L HA 0.404 4.743 4.340 -0.000 0.000 0.275 223 L C 0.951 177.574 176.870 -0.411 0.000 1.056 223 L CA -0.740 54.021 54.840 -0.131 0.000 0.804 223 L CB 1.136 43.122 42.059 -0.123 0.000 1.203 223 L HN 0.437 nan 8.230 nan 0.000 0.440 224 K N 2.397 122.397 120.400 -0.666 0.000 2.511 224 K HA -0.095 4.225 4.320 -0.000 0.000 0.280 224 K C -0.118 175.638 176.600 -1.407 0.000 1.008 224 K CA 0.218 55.677 56.287 -1.380 0.000 1.050 224 K CB 0.167 32.174 32.500 -0.823 0.000 0.889 224 K HN 0.652 nan 8.250 nan 0.000 0.484 225 D N 2.692 121.740 120.400 -2.255 0.000 2.811 225 D HA -0.171 4.468 4.640 -0.000 0.000 0.231 225 D C -0.749 174.847 176.300 -1.173 0.000 1.157 225 D CA 0.972 54.063 54.000 -1.515 0.000 0.716 225 D CB -0.288 39.846 40.800 -1.110 0.000 1.077 225 D HN 0.486 nan 8.370 nan 0.000 0.428 226 K N -0.366 119.591 120.400 -0.739 0.000 2.954 226 K HA 0.325 4.645 4.320 -0.000 0.000 0.171 226 K C -2.374 174.222 176.600 -0.008 0.000 1.079 226 K CA -1.492 54.545 56.287 -0.417 0.000 0.908 226 K CB 1.391 33.732 32.500 -0.265 0.000 1.142 226 K HN 0.081 nan 8.250 nan 0.000 0.613 227 P HA -0.058 nan 4.420 nan 0.000 0.273 227 P C 0.425 177.861 177.300 0.226 0.000 1.252 227 P CA 0.043 63.327 63.100 0.307 0.000 0.809 227 P CB 0.579 32.490 31.700 0.353 0.000 1.017 228 G N -1.067 107.814 108.800 0.136 0.000 2.371 228 G HA2 0.529 4.489 3.960 -0.000 0.000 0.326 228 G HA3 0.529 4.489 3.960 -0.000 0.000 0.326 228 G C -1.020 173.689 174.900 -0.318 0.000 1.127 228 G CA -0.401 44.636 45.100 -0.106 0.000 0.885 228 G HN 0.304 nan 8.290 nan 0.000 0.477 229 V N 1.175 120.597 119.914 -0.820 0.000 2.713 229 V HA 0.610 4.729 4.120 -0.000 0.000 0.307 229 V C -0.834 174.682 176.094 -0.963 0.000 1.052 229 V CA -0.586 61.181 62.300 -0.888 0.000 0.967 229 V CB 1.171 31.946 31.823 -1.747 0.000 1.019 229 V HN 0.675 nan 8.190 nan 0.000 0.459 230 Y N -0.361 119.822 120.300 -0.195 0.000 2.553 230 Y HA 0.486 5.036 4.550 -0.001 0.000 0.347 230 Y C 0.452 176.342 175.900 -0.017 0.000 1.019 230 Y CA -0.901 57.156 58.100 -0.071 0.000 1.032 230 Y CB 1.997 40.433 38.460 -0.040 0.000 1.284 230 Y HN 0.538 nan 8.280 nan 0.000 0.466 231 T N 1.872 116.515 114.554 0.148 0.000 2.832 231 T HA 0.202 4.552 4.350 -0.000 0.000 0.296 231 T C 0.158 174.952 174.700 0.156 0.000 0.968 231 T CA -0.667 61.501 62.100 0.114 0.000 1.107 231 T CB 0.333 69.195 68.868 -0.011 0.000 0.916 231 T HN 0.422 nan 8.240 nan 0.000 0.517 232 R N 3.534 124.154 120.500 0.201 0.000 2.609 232 R HA 0.179 4.519 4.340 -0.000 0.000 0.271 232 R C 1.146 177.616 176.300 0.283 0.000 1.403 232 R CA -0.219 55.993 56.100 0.187 0.000 1.138 232 R CB -0.601 29.776 30.300 0.127 0.000 1.142 232 R HN 0.561 nan 8.270 nan 0.000 0.559 233 V N 2.376 122.405 119.914 0.193 0.000 2.250 233 V HA -0.407 3.713 4.120 -0.000 0.000 0.250 233 V C 2.319 178.547 176.094 0.224 0.000 1.060 233 V CA 2.393 64.808 62.300 0.193 0.000 1.030 233 V CB -0.672 31.206 31.823 0.091 0.000 0.643 233 V HN 0.925 nan 8.190 nan 0.000 0.445 234 S N 0.220 115.998 115.700 0.131 0.000 2.380 234 S HA -0.454 4.016 4.470 -0.000 0.000 0.229 234 S C 1.893 176.527 174.600 0.058 0.000 1.050 234 S CA 2.352 60.590 58.200 0.063 0.000 1.100 234 S CB -1.108 62.102 63.200 0.016 0.000 0.984 234 S HN 0.778 nan 8.310 nan 0.000 0.434 235 H N 1.758 120.811 119.070 -0.029 0.000 2.368 235 H HA -0.165 4.393 4.556 0.002 0.000 0.292 235 H C 1.046 176.237 175.328 -0.227 0.000 1.117 235 H CA 2.115 58.051 56.048 -0.186 0.000 1.231 235 H CB -0.779 28.802 29.762 -0.303 0.000 1.359 235 H HN 0.545 nan 8.280 nan 0.000 0.490 236 F N 0.186 120.101 119.950 -0.059 0.000 2.695 236 F HA 0.101 4.627 4.527 -0.001 0.000 0.301 236 F C 1.642 177.465 175.800 0.038 0.000 1.182 236 F CA -0.080 57.900 58.000 -0.034 0.000 1.412 236 F CB -0.279 38.758 39.000 0.062 0.000 1.056 236 F HN 0.155 nan 8.300 nan 0.000 0.522 237 L N 0.608 121.860 121.223 0.047 0.000 2.012 237 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 237 L C -0.224 176.652 176.870 0.011 0.000 1.073 237 L CA 1.531 56.379 54.840 0.014 0.000 0.748 237 L CB -1.748 40.278 42.059 -0.056 0.000 0.891 237 L HN 0.087 nan 8.230 nan 0.000 0.431 238 P HA -0.176 nan 4.420 nan 0.000 0.228 238 P C 0.745 178.110 177.300 0.109 0.000 1.151 238 P CA 1.003 64.112 63.100 0.015 0.000 0.770 238 P CB 0.001 31.688 31.700 -0.022 0.000 0.786 239 W N -0.309 120.979 121.300 -0.020 0.000 2.726 239 W HA 0.128 4.789 4.660 0.002 0.000 0.285 239 W C 1.876 178.327 176.519 -0.114 0.000 1.110 239 W CA 0.509 57.844 57.345 -0.016 0.000 1.579 239 W CB -0.775 28.751 29.460 0.109 0.000 1.118 239 W HN -0.314 nan 8.180 nan 0.000 0.556 240 I N 1.256 121.765 120.570 -0.101 0.000 2.185 240 I HA -0.402 3.768 4.170 -0.000 0.000 0.246 240 I C 2.702 178.556 176.117 -0.438 0.000 1.088 240 I CA 2.113 63.170 61.300 -0.404 0.000 1.347 240 I CB -0.642 37.308 38.000 -0.084 0.000 1.041 240 I HN 0.093 nan 8.210 nan 0.000 0.415 241 R N 1.172 121.531 120.500 -0.235 0.000 2.061 241 R HA -0.172 4.167 4.340 -0.000 0.000 0.230 241 R C 2.438 178.630 176.300 -0.180 0.000 1.140 241 R CA 2.097 58.084 56.100 -0.189 0.000 0.940 241 R CB -0.308 29.933 30.300 -0.098 0.000 0.839 241 R HN 0.422 nan 8.270 nan 0.000 0.429 242 S N -0.572 115.070 115.700 -0.097 0.000 2.537 242 S HA -0.118 4.352 4.470 -0.000 0.000 0.240 242 S C 0.794 175.386 174.600 -0.012 0.000 0.981 242 S CA 0.833 59.025 58.200 -0.013 0.000 0.948 242 S CB -0.417 62.837 63.200 0.090 0.000 0.759 242 S HN 0.573 nan 8.310 nan 0.000 0.531 243 H N 1.131 119.943 119.070 -0.429 0.000 2.567 243 H HA 0.267 4.822 4.556 -0.002 0.000 0.267 243 H C 0.438 175.426 175.328 -0.567 0.000 1.148 243 H CA 0.179 55.963 56.048 -0.441 0.000 1.031 243 H CB 0.549 29.965 29.762 -0.576 0.000 1.691 243 H HN 0.601 nan 8.280 nan 0.000 0.588 244 T N 0.000 114.288 114.554 -0.444 0.000 3.816 244 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 244 T CA 0.000 61.717 62.100 -0.638 0.000 1.349 244 T CB 0.000 68.253 68.868 -1.025 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658