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 3krs_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRKYFVGGNF KCNGTKESLK TLIDSFKQVE SSNSEVYVFP TSLHISLVKE DATA SEQUENCE FFGNDHPGVF KIGSQNISCT GNGAFTGEVS CEMLKDMDVD CSLVGHSERR DATA SEQUENCE QYYSETDQIV NNKVKKGLEN GLKIVLCIGE SLSERETGKT NDVIQKQLTE DATA SEQUENCE ALKDVSDLSN LVIAYEPIWA IGTGVVATPG QAQEAHAFIR EYVTRMYNPQ DATA SEQUENCE VSSNLRIIYG GSVTPDNCNE LIKCADIDGF LVGGASLKPT FAKIIESAQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.567 174.600 -0.054 0.000 1.055 2 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 2 S CB 0.000 63.155 63.200 -0.076 0.000 0.593 3 R N 1.011 121.490 120.500 -0.036 0.000 2.491 3 R HA 0.334 4.674 4.340 -0.000 0.000 0.283 3 R C 0.064 176.338 176.300 -0.043 0.000 1.072 3 R CA -0.524 55.578 56.100 0.002 0.000 1.048 3 R CB 0.606 30.950 30.300 0.074 0.000 0.983 3 R HN 0.675 nan 8.270 nan 0.000 0.450 4 K N 3.176 123.582 120.400 0.010 0.000 2.339 4 K HA 0.041 4.360 4.320 -0.000 0.000 0.286 4 K C -0.594 176.109 176.600 0.173 0.000 1.050 4 K CA -0.254 56.042 56.287 0.016 0.000 0.956 4 K CB 0.436 32.964 32.500 0.047 0.000 0.990 4 K HN 0.289 nan 8.250 nan 0.000 0.475 5 Y N 2.901 123.225 120.300 0.040 0.000 2.385 5 Y HA 0.116 4.665 4.550 -0.000 0.000 0.346 5 Y C -0.079 175.899 175.900 0.130 0.000 1.270 5 Y CA -0.413 57.720 58.100 0.054 0.000 1.472 5 Y CB 0.287 38.743 38.460 -0.007 0.000 1.354 5 Y HN 0.477 nan 8.280 nan 0.000 0.611 6 F N 1.159 121.190 119.950 0.136 0.000 2.579 6 F HA 0.575 5.102 4.527 -0.000 0.000 0.325 6 F C -1.594 174.266 175.800 0.099 0.000 1.162 6 F CA -0.818 57.253 58.000 0.118 0.000 0.946 6 F CB 0.950 40.018 39.000 0.114 0.000 1.211 6 F HN 0.068 nan 8.300 nan 0.000 0.447 7 V N 5.658 125.524 119.914 -0.081 0.000 2.350 7 V HA 0.694 4.813 4.120 -0.000 0.000 0.285 7 V C 0.210 176.371 176.094 0.112 0.000 1.014 7 V CA -0.538 61.826 62.300 0.108 0.000 0.831 7 V CB 1.220 33.045 31.823 0.003 0.000 1.000 7 V HN 0.913 nan 8.190 nan 0.000 0.433 8 G N 2.609 111.690 108.800 0.469 0.000 2.420 8 G HA2 0.635 4.595 3.960 -0.000 0.000 0.331 8 G HA3 0.635 4.595 3.960 -0.000 0.000 0.331 8 G C -0.176 175.107 174.900 0.639 0.000 1.168 8 G CA -0.625 44.867 45.100 0.653 0.000 0.936 8 G HN 0.965 nan 8.290 nan 0.000 0.479 9 G N 0.640 109.744 108.800 0.507 0.000 2.744 9 G HA2 0.360 4.320 3.960 -0.000 0.000 0.309 9 G HA3 0.360 4.320 3.960 -0.000 0.000 0.309 9 G C -0.564 174.505 174.900 0.281 0.000 1.328 9 G CA -0.613 44.561 45.100 0.124 0.000 1.034 9 G HN 0.525 nan 8.290 nan 0.000 0.518 10 N N 2.605 121.471 118.700 0.277 0.000 2.415 10 N HA 0.173 4.913 4.740 -0.000 0.000 0.246 10 N C 0.735 176.424 175.510 0.298 0.000 1.078 10 N CA -1.012 52.165 53.050 0.211 0.000 0.942 10 N CB 0.304 38.820 38.487 0.048 0.000 1.140 10 N HN 0.210 nan 8.380 nan 0.000 0.501 11 F N 3.200 123.225 119.950 0.125 0.000 2.502 11 F HA 0.072 4.599 4.527 -0.000 0.000 0.298 11 F C 1.465 177.299 175.800 0.057 0.000 1.111 11 F CA 0.116 58.167 58.000 0.085 0.000 1.445 11 F CB -0.769 38.301 39.000 0.117 0.000 1.081 11 F HN 0.465 nan 8.300 nan 0.000 0.558 12 K N -1.220 119.304 120.400 0.206 0.000 2.009 12 K HA -0.352 3.968 4.320 -0.000 0.000 0.262 12 K C 0.293 176.969 176.600 0.128 0.000 1.647 12 K CA 1.193 57.534 56.287 0.090 0.000 0.655 12 K CB -1.490 31.036 32.500 0.043 0.000 0.797 12 K HN 0.228 nan 8.250 nan 0.000 0.855 13 C N 3.593 122.949 119.300 0.093 0.000 2.484 13 C HA 0.292 4.752 4.460 -0.000 0.000 0.494 13 C C -0.738 174.310 174.990 0.097 0.000 1.052 13 C CA -0.297 58.774 59.018 0.089 0.000 1.307 13 C CB -2.238 25.539 27.740 0.061 0.000 1.464 13 C HN 0.365 nan 8.230 nan 0.000 0.564 14 N N 1.587 120.369 118.700 0.136 0.000 2.396 14 N HA 0.698 5.437 4.740 -0.000 0.000 0.275 14 N C -0.645 174.944 175.510 0.132 0.000 1.218 14 N CA 0.080 53.188 53.050 0.097 0.000 0.812 14 N CB 2.172 40.681 38.487 0.037 0.000 1.592 14 N HN 0.758 nan 8.380 nan 0.000 0.480 15 G N 0.106 108.942 108.800 0.060 0.000 2.535 15 G HA2 0.157 4.116 3.960 -0.000 0.000 0.662 15 G HA3 0.157 4.116 3.960 -0.000 0.000 0.662 15 G C -0.860 174.025 174.900 -0.025 0.000 1.417 15 G CA -0.578 44.498 45.100 -0.039 0.000 0.866 15 G HN 0.720 nan 8.290 nan 0.000 0.647 16 T N -1.208 113.266 114.554 -0.133 0.000 2.907 16 T HA 0.671 5.021 4.350 -0.000 0.000 0.290 16 T C 1.296 175.909 174.700 -0.145 0.000 1.066 16 T CA -0.262 61.785 62.100 -0.088 0.000 1.012 16 T CB 2.174 71.019 68.868 -0.039 0.000 1.184 16 T HN 0.592 nan 8.240 nan 0.000 0.522 17 K N 0.310 120.684 120.400 -0.043 0.000 2.044 17 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 17 K C 2.109 178.705 176.600 -0.006 0.000 1.049 17 K CA 1.959 58.278 56.287 0.053 0.000 0.927 17 K CB -0.142 32.423 32.500 0.107 0.000 0.713 17 K HN 0.814 nan 8.250 nan 0.000 0.443 18 E N 0.809 120.968 120.200 -0.068 0.000 2.072 18 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 18 E C 2.072 178.559 176.600 -0.187 0.000 0.982 18 E CA 1.429 57.748 56.400 -0.134 0.000 0.803 18 E CB 0.090 29.731 29.700 -0.100 0.000 0.755 18 E HN 0.291 nan 8.360 nan 0.000 0.453 19 S N 0.416 116.017 115.700 -0.164 0.000 2.383 19 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 19 S C 2.098 176.543 174.600 -0.258 0.000 1.026 19 S CA 0.750 58.831 58.200 -0.199 0.000 0.981 19 S CB -0.481 62.615 63.200 -0.172 0.000 0.818 19 S HN 0.302 nan 8.310 nan 0.000 0.472 20 L N 1.346 122.436 121.223 -0.222 0.000 2.109 20 L HA 0.002 4.341 4.340 -0.000 0.000 0.207 20 L C 3.358 180.054 176.870 -0.289 0.000 1.086 20 L CA 1.426 56.154 54.840 -0.187 0.000 0.760 20 L CB -0.971 41.076 42.059 -0.019 0.000 0.910 20 L HN 0.556 nan 8.230 nan 0.000 0.437 21 K N 0.053 120.133 120.400 -0.534 0.000 2.032 21 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 21 K C 2.022 178.251 176.600 -0.619 0.000 1.048 21 K CA 2.339 57.996 56.287 -1.049 0.000 0.927 21 K CB -1.753 30.139 32.500 -1.013 0.000 0.712 21 K HN 0.322 nan 8.250 nan 0.000 0.441 22 T N 0.880 115.170 114.554 -0.440 0.000 2.746 22 T HA -0.094 4.255 4.350 -0.000 0.000 0.267 22 T C 1.960 176.420 174.700 -0.400 0.000 1.039 22 T CA 1.334 63.223 62.100 -0.352 0.000 1.142 22 T CB -0.279 68.428 68.868 -0.270 0.000 0.866 22 T HN 0.304 nan 8.240 nan 0.000 0.444 23 L N 1.089 122.031 121.223 -0.469 0.000 2.027 23 L HA 0.005 4.345 4.340 -0.000 0.000 0.206 23 L C 2.021 178.364 176.870 -0.877 0.000 1.074 23 L CA 1.548 55.984 54.840 -0.673 0.000 0.745 23 L CB -0.615 41.025 42.059 -0.698 0.000 0.898 23 L HN 0.159 nan 8.230 nan 0.000 0.433 24 I N -0.386 119.773 120.570 -0.685 0.000 2.394 24 I HA -0.211 3.958 4.170 -0.000 0.000 0.251 24 I C 2.054 177.819 176.117 -0.585 0.000 1.136 24 I CA 0.973 61.835 61.300 -0.730 0.000 1.425 24 I CB -1.513 36.097 38.000 -0.651 0.000 1.079 24 I HN 0.286 nan 8.210 nan 0.000 0.425 25 D N 0.325 120.453 120.400 -0.453 0.000 2.149 25 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 25 D C 2.390 178.562 176.300 -0.213 0.000 0.990 25 D CA 1.377 55.197 54.000 -0.300 0.000 0.839 25 D CB 0.024 40.665 40.800 -0.266 0.000 0.948 25 D HN 0.183 nan 8.370 nan 0.000 0.460 26 S N -0.725 114.825 115.700 -0.250 0.000 2.357 26 S HA -0.107 4.363 4.470 -0.000 0.000 0.221 26 S C 1.796 176.439 174.600 0.072 0.000 1.031 26 S CA 0.496 58.635 58.200 -0.102 0.000 0.982 26 S CB -0.267 62.856 63.200 -0.129 0.000 0.853 26 S HN 0.047 nan 8.310 nan 0.000 0.458 27 F N 2.047 121.887 119.950 -0.183 0.000 2.161 27 F HA 0.025 4.551 4.527 -0.000 0.000 0.300 27 F C 2.167 177.876 175.800 -0.152 0.000 1.089 27 F CA 0.805 58.646 58.000 -0.266 0.000 1.282 27 F CB -0.977 37.556 39.000 -0.778 0.000 1.010 27 F HN 0.258 nan 8.300 nan 0.000 0.485 28 K N -0.247 120.162 120.400 0.015 0.000 2.281 28 K HA -0.175 4.144 4.320 -0.000 0.000 0.203 28 K C 1.806 178.498 176.600 0.154 0.000 1.046 28 K CA 0.835 57.190 56.287 0.113 0.000 0.938 28 K CB -0.138 32.373 32.500 0.019 0.000 0.737 28 K HN 0.223 nan 8.250 nan 0.000 0.458 29 Q N 0.186 120.063 119.800 0.128 0.000 2.378 29 Q HA -0.001 4.339 4.340 -0.000 0.000 0.205 29 Q C 0.299 176.393 176.000 0.157 0.000 0.954 29 Q CA 0.466 56.341 55.803 0.121 0.000 0.901 29 Q CB -0.050 28.742 28.738 0.090 0.000 0.981 29 Q HN 0.069 nan 8.270 nan 0.000 0.483 30 V N 2.760 122.814 119.914 0.233 0.000 2.446 30 V HA -0.042 4.078 4.120 -0.000 0.000 0.276 30 V C 1.391 177.601 176.094 0.192 0.000 1.030 30 V CA 0.343 62.782 62.300 0.232 0.000 1.033 30 V CB 0.428 32.460 31.823 0.348 0.000 0.993 30 V HN 0.253 nan 8.190 nan 0.000 0.477 31 E N 2.721 122.994 120.200 0.122 0.000 2.122 31 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 31 E C 0.724 177.367 176.600 0.072 0.000 0.977 31 E CA 1.020 57.477 56.400 0.094 0.000 0.820 31 E CB 0.406 30.145 29.700 0.065 0.000 0.770 31 E HN 0.830 nan 8.360 nan 0.000 0.462 32 S N -0.948 114.782 115.700 0.049 0.000 2.587 32 S HA 0.524 4.994 4.470 -0.000 0.000 0.269 32 S C -0.928 173.664 174.600 -0.014 0.000 1.154 32 S CA -0.905 57.305 58.200 0.016 0.000 0.824 32 S CB 2.253 65.458 63.200 0.009 0.000 1.118 32 S HN -0.033 nan 8.310 nan 0.000 0.462 33 S N -0.233 115.443 115.700 -0.041 0.000 2.543 33 S HA 0.450 4.920 4.470 -0.000 0.000 0.273 33 S C -0.357 174.208 174.600 -0.059 0.000 1.152 33 S CA -0.773 57.388 58.200 -0.066 0.000 0.910 33 S CB 0.971 64.093 63.200 -0.131 0.000 1.105 33 S HN 0.801 nan 8.310 nan 0.000 0.465 34 N N 1.473 120.145 118.700 -0.046 0.000 2.515 34 N HA 0.045 4.784 4.740 -0.000 0.000 0.185 34 N C 0.314 175.800 175.510 -0.039 0.000 1.109 34 N CA 0.152 53.176 53.050 -0.044 0.000 0.903 34 N CB 0.287 38.747 38.487 -0.045 0.000 0.969 34 N HN 0.393 nan 8.380 nan 0.000 0.450 35 S N 0.322 115.998 115.700 -0.041 0.000 2.638 35 S HA 0.205 4.675 4.470 -0.000 0.000 0.298 35 S C -0.595 173.952 174.600 -0.089 0.000 1.111 35 S CA -0.814 57.377 58.200 -0.014 0.000 1.027 35 S CB 1.101 64.313 63.200 0.021 0.000 1.064 35 S HN 0.024 nan 8.310 nan 0.000 0.525 36 E N 1.147 121.304 120.200 -0.071 0.000 2.373 36 E HA 0.319 4.669 4.350 -0.000 0.000 0.267 36 E C -1.055 175.317 176.600 -0.380 0.000 1.032 36 E CA -0.199 56.091 56.400 -0.183 0.000 0.889 36 E CB 0.997 30.658 29.700 -0.065 0.000 0.984 36 E HN 0.331 nan 8.360 nan 0.000 0.425 37 V N 4.101 123.728 119.914 -0.479 0.000 2.482 37 V HA 0.277 4.396 4.120 -0.000 0.000 0.295 37 V C -1.260 174.479 176.094 -0.592 0.000 1.026 37 V CA -0.772 61.193 62.300 -0.558 0.000 0.856 37 V CB 0.548 31.909 31.823 -0.772 0.000 1.001 37 V HN 0.556 nan 8.190 nan 0.000 0.424 38 Y N 3.049 123.083 120.300 -0.444 0.000 2.485 38 Y HA 0.750 5.299 4.550 -0.000 0.000 0.345 38 Y C 0.105 175.844 175.900 -0.269 0.000 0.998 38 Y CA -0.958 56.895 58.100 -0.411 0.000 1.059 38 Y CB 2.418 40.540 38.460 -0.564 0.000 1.234 38 Y HN 0.538 nan 8.280 nan 0.000 0.461 39 V N -0.343 119.463 119.914 -0.180 0.000 2.628 39 V HA 0.627 4.747 4.120 -0.000 0.000 0.306 39 V C -1.211 174.509 176.094 -0.623 0.000 1.045 39 V CA -1.086 61.048 62.300 -0.277 0.000 0.905 39 V CB 1.724 33.518 31.823 -0.048 0.000 0.997 39 V HN 0.594 nan 8.190 nan 0.000 0.436 40 F N 4.111 123.802 119.950 -0.432 0.000 2.451 40 F HA 0.602 5.128 4.527 -0.000 0.000 0.367 40 F C -2.380 173.172 175.800 -0.414 0.000 1.100 40 F CA -2.159 55.683 58.000 -0.264 0.000 1.171 40 F CB 1.337 40.278 39.000 -0.099 0.000 1.405 40 F HN 0.390 nan 8.300 nan 0.000 0.482 41 P HA 0.172 nan 4.420 nan 0.000 0.277 41 P C 0.201 177.594 177.300 0.156 0.000 1.271 41 P CA -0.436 62.693 63.100 0.049 0.000 0.795 41 P CB 0.474 32.281 31.700 0.178 0.000 1.101 42 T N -3.059 111.631 114.554 0.228 0.000 2.856 42 T HA 0.055 4.405 4.350 -0.000 0.000 0.306 42 T C 1.452 176.171 174.700 0.032 0.000 1.062 42 T CA 0.352 62.502 62.100 0.084 0.000 1.083 42 T CB -0.265 68.589 68.868 -0.024 0.000 0.984 42 T HN 0.433 nan 8.240 nan 0.000 0.542 43 S N 1.558 117.253 115.700 -0.008 0.000 2.400 43 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 43 S C 1.935 176.508 174.600 -0.045 0.000 1.025 43 S CA 1.013 59.206 58.200 -0.012 0.000 0.993 43 S CB -0.872 62.317 63.200 -0.018 0.000 0.808 43 S HN 0.626 nan 8.310 nan 0.000 0.478 44 L N 1.473 122.613 121.223 -0.139 0.000 2.191 44 L HA 0.000 4.340 4.340 -0.000 0.000 0.212 44 L C 1.906 178.701 176.870 -0.125 0.000 1.103 44 L CA 1.800 56.521 54.840 -0.200 0.000 0.769 44 L CB -0.533 41.306 42.059 -0.366 0.000 0.908 44 L HN 0.466 nan 8.230 nan 0.000 0.438 45 H N -2.549 116.539 119.070 0.031 0.000 2.705 45 H HA 0.188 4.743 4.556 -0.000 0.000 0.269 45 H C 2.120 177.451 175.328 0.004 0.000 0.998 45 H CA 0.057 56.121 56.048 0.027 0.000 1.193 45 H CB 0.483 30.301 29.762 0.093 0.000 1.485 45 H HN 0.245 nan 8.280 nan 0.000 0.521 46 I N 0.208 120.845 120.570 0.112 0.000 2.118 46 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 46 I C 2.580 178.710 176.117 0.022 0.000 1.070 46 I CA 1.354 62.693 61.300 0.066 0.000 1.327 46 I CB -0.183 37.845 38.000 0.047 0.000 1.034 46 I HN 0.224 nan 8.210 nan 0.000 0.405 47 S N 0.548 116.248 115.700 -0.001 0.000 2.370 47 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 47 S C 1.977 176.506 174.600 -0.118 0.000 1.033 47 S CA 1.272 59.451 58.200 -0.036 0.000 1.011 47 S CB -0.187 62.996 63.200 -0.027 0.000 0.852 47 S HN 0.206 nan 8.310 nan 0.000 0.457 48 L N 1.496 122.608 121.223 -0.184 0.000 2.056 48 L HA 0.036 4.375 4.340 -0.000 0.000 0.207 48 L C 2.492 178.904 176.870 -0.763 0.000 1.078 48 L CA 1.314 55.843 54.840 -0.519 0.000 0.749 48 L CB -1.282 40.487 42.059 -0.483 0.000 0.901 48 L HN 0.200 nan 8.230 nan 0.000 0.433 49 V N -0.495 119.232 119.914 -0.310 0.000 2.343 49 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 49 V C 2.504 178.650 176.094 0.086 0.000 1.051 49 V CA 1.526 63.789 62.300 -0.061 0.000 1.036 49 V CB -0.542 31.385 31.823 0.173 0.000 0.654 49 V HN 0.450 nan 8.190 nan 0.000 0.451 50 K N -0.190 120.243 120.400 0.056 0.000 2.063 50 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 50 K C 2.222 178.874 176.600 0.086 0.000 1.048 50 K CA 1.876 58.227 56.287 0.107 0.000 0.928 50 K CB -0.209 32.319 32.500 0.047 0.000 0.713 50 K HN 0.567 nan 8.250 nan 0.000 0.442 51 E N 0.230 120.396 120.200 -0.056 0.000 2.058 51 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 51 E C 1.774 178.436 176.600 0.103 0.000 0.997 51 E CA 1.180 57.561 56.400 -0.032 0.000 0.801 51 E CB 0.003 29.610 29.700 -0.154 0.000 0.746 51 E HN 0.150 nan 8.360 nan 0.000 0.450 52 F N -0.177 119.770 119.950 -0.005 0.000 2.171 52 F HA -0.095 4.432 4.527 -0.001 0.000 0.300 52 F C 2.040 177.749 175.800 -0.151 0.000 1.090 52 F CA 0.726 58.659 58.000 -0.111 0.000 1.293 52 F CB -0.977 37.896 39.000 -0.211 0.000 1.013 52 F HN 0.078 nan 8.300 nan 0.000 0.486 53 F N -0.012 119.991 119.950 0.088 0.000 2.186 53 F HA 0.187 4.714 4.527 -0.000 0.000 0.299 53 F C 2.009 177.862 175.800 0.087 0.000 1.090 53 F CA 1.096 59.056 58.000 -0.068 0.000 1.307 53 F CB -0.984 37.832 39.000 -0.306 0.000 1.019 53 F HN 0.132 nan 8.300 nan 0.000 0.489 54 G N 0.598 109.580 108.800 0.303 0.000 2.645 54 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.239 54 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.239 54 G C 0.329 175.411 174.900 0.304 0.000 1.331 54 G CA 0.132 45.379 45.100 0.245 0.000 0.890 54 G HN 0.482 nan 8.290 nan 0.000 0.572 55 N N 0.053 118.868 118.700 0.191 0.000 2.235 55 N HA 0.422 5.162 4.740 -0.000 0.000 0.231 55 N C 0.502 176.039 175.510 0.045 0.000 1.177 55 N CA 0.812 53.928 53.050 0.111 0.000 0.874 55 N CB 1.109 39.635 38.487 0.066 0.000 1.097 55 N HN 1.123 nan 8.380 nan 0.000 0.518 56 D N 0.354 120.805 120.400 0.085 0.000 2.992 56 D HA 0.131 4.771 4.640 -0.000 0.000 0.372 56 D C -0.383 175.961 176.300 0.074 0.000 1.374 56 D CA -0.612 53.406 54.000 0.030 0.000 0.769 56 D CB -0.374 40.452 40.800 0.044 0.000 1.215 56 D HN 0.615 nan 8.370 nan 0.000 0.473 57 H N -3.189 115.940 119.070 0.099 0.000 2.570 57 H HA 0.699 5.255 4.556 -0.000 0.000 0.342 57 H C -1.861 173.527 175.328 0.100 0.000 1.245 57 H CA -1.748 54.378 56.048 0.131 0.000 1.318 57 H CB 0.590 30.496 29.762 0.240 0.000 1.694 57 H HN -0.129 nan 8.280 nan 0.000 0.592 58 P HA 0.074 nan 4.420 nan 0.000 0.228 58 P C 0.507 177.845 177.300 0.062 0.000 1.151 58 P CA 1.605 64.781 63.100 0.126 0.000 0.770 58 P CB 0.040 31.851 31.700 0.185 0.000 0.786 59 G N -1.165 107.684 108.800 0.081 0.000 2.176 59 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.252 59 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.252 59 G C 0.847 175.778 174.900 0.051 0.000 1.024 59 G CA 0.167 45.272 45.100 0.007 0.000 0.755 59 G HN 0.282 nan 8.290 nan 0.000 0.507 60 V N -0.924 119.078 119.914 0.146 0.000 2.379 60 V HA 0.297 4.416 4.120 -0.000 0.000 0.243 60 V C 1.402 177.400 176.094 -0.160 0.000 1.035 60 V CA 1.257 63.558 62.300 0.002 0.000 1.035 60 V CB -0.251 31.607 31.823 0.059 0.000 0.673 60 V HN 0.327 nan 8.190 nan 0.000 0.457 61 F N 0.607 120.437 119.950 -0.199 0.000 2.394 61 F HA 0.452 4.979 4.527 -0.000 0.000 0.340 61 F C 0.520 175.983 175.800 -0.561 0.000 1.105 61 F CA -0.075 57.686 58.000 -0.398 0.000 1.124 61 F CB 0.813 39.527 39.000 -0.476 0.000 1.145 61 F HN -0.095 nan 8.300 nan 0.000 0.505 62 K N 3.060 123.140 120.400 -0.534 0.000 2.295 62 K HA 0.634 4.953 4.320 -0.000 0.000 0.239 62 K C -1.289 175.036 176.600 -0.459 0.000 0.991 62 K CA -1.028 54.889 56.287 -0.617 0.000 0.845 62 K CB 2.067 33.973 32.500 -0.989 0.000 1.197 62 K HN 0.272 nan 8.250 nan 0.000 0.441 63 I N 1.290 121.716 120.570 -0.241 0.000 2.377 63 I HA 0.424 4.594 4.170 -0.000 0.000 0.293 63 I C 0.501 176.620 176.117 0.002 0.000 0.987 63 I CA -0.453 60.776 61.300 -0.117 0.000 1.185 63 I CB 0.878 38.842 38.000 -0.059 0.000 1.341 63 I HN 0.731 nan 8.210 nan 0.000 0.455 64 G N 3.409 112.089 108.800 -0.201 0.000 2.630 64 G HA2 0.677 4.637 3.960 -0.000 0.000 0.296 64 G HA3 0.677 4.637 3.960 -0.000 0.000 0.296 64 G C -0.846 174.131 174.900 0.128 0.000 1.285 64 G CA -0.472 44.560 45.100 -0.113 0.000 0.958 64 G HN 0.634 nan 8.290 nan 0.000 0.479 65 S N -0.840 115.031 115.700 0.285 0.000 2.651 65 S HA 0.329 4.799 4.470 -0.000 0.000 0.291 65 S C 0.593 175.366 174.600 0.288 0.000 1.141 65 S CA -0.675 57.668 58.200 0.239 0.000 1.027 65 S CB 2.215 65.488 63.200 0.121 0.000 1.043 65 S HN 0.606 nan 8.310 nan 0.000 0.530 66 Q N 0.437 120.328 119.800 0.152 0.000 2.432 66 Q HA 0.205 4.545 4.340 -0.000 0.000 0.205 66 Q C -0.117 175.881 176.000 -0.002 0.000 0.945 66 Q CA 0.435 56.258 55.803 0.034 0.000 0.924 66 Q CB 0.059 28.805 28.738 0.013 0.000 1.016 66 Q HN 0.714 nan 8.270 nan 0.000 0.503 67 N N -0.375 118.339 118.700 0.023 0.000 3.043 67 N HA 0.323 5.063 4.740 -0.000 0.000 0.243 67 N C -1.959 173.558 175.510 0.012 0.000 1.347 67 N CA -0.668 52.388 53.050 0.009 0.000 0.896 67 N CB 1.326 39.815 38.487 0.003 0.000 1.501 67 N HN 0.061 nan 8.380 nan 0.000 0.504 68 I N -1.500 119.070 120.570 -0.000 0.000 2.730 68 I HA 0.615 4.785 4.170 -0.000 0.000 0.298 68 I C 0.151 176.250 176.117 -0.030 0.000 1.089 68 I CA -0.985 60.309 61.300 -0.009 0.000 1.041 68 I CB 1.927 39.922 38.000 -0.007 0.000 1.235 68 I HN 0.388 nan 8.210 nan 0.000 0.423 69 S N 1.850 117.522 115.700 -0.047 0.000 2.573 69 S HA 0.071 4.541 4.470 -0.000 0.000 0.277 69 S C 1.195 175.728 174.600 -0.113 0.000 1.346 69 S CA -0.227 57.919 58.200 -0.091 0.000 1.034 69 S CB 0.615 63.738 63.200 -0.128 0.000 0.879 69 S HN 0.917 nan 8.310 nan 0.000 0.528 70 C N 2.368 121.582 119.300 -0.143 0.000 2.562 70 C HA 0.307 4.767 4.460 -0.000 0.000 0.266 70 C C 1.135 176.004 174.990 -0.201 0.000 1.382 70 C CA 0.044 58.980 59.018 -0.136 0.000 1.742 70 C CB -2.324 25.355 27.740 -0.102 0.000 1.812 70 C HN 0.849 nan 8.230 nan 0.000 0.559 71 T N -2.166 112.182 114.554 -0.342 0.000 2.940 71 T HA 0.690 5.040 4.350 -0.000 0.000 0.288 71 T C 0.481 175.013 174.700 -0.280 0.000 1.045 71 T CA 0.279 62.120 62.100 -0.431 0.000 1.018 71 T CB 1.480 69.723 68.868 -1.043 0.000 1.151 71 T HN 0.469 nan 8.240 nan 0.000 0.529 72 G N 0.102 108.820 108.800 -0.137 0.000 2.494 72 G HA2 0.346 4.306 3.960 -0.000 0.000 0.270 72 G HA3 0.346 4.306 3.960 -0.000 0.000 0.270 72 G C -0.116 174.845 174.900 0.101 0.000 1.423 72 G CA -1.068 44.025 45.100 -0.011 0.000 1.055 72 G HN 0.898 nan 8.290 nan 0.000 0.536 73 N N -0.601 118.182 118.700 0.138 0.000 2.453 73 N HA 0.441 5.180 4.740 -0.000 0.000 0.253 73 N C 0.518 176.199 175.510 0.285 0.000 1.252 73 N CA 0.933 54.097 53.050 0.191 0.000 0.917 73 N CB 0.687 39.235 38.487 0.103 0.000 1.117 73 N HN 0.898 nan 8.380 nan 0.000 0.442 74 G N -0.564 108.367 108.800 0.219 0.000 2.288 74 G HA2 0.176 4.135 3.960 -0.000 0.000 0.227 74 G HA3 0.176 4.135 3.960 -0.000 0.000 0.227 74 G C -1.549 173.180 174.900 -0.286 0.000 1.339 74 G CA -0.209 44.877 45.100 -0.022 0.000 1.057 74 G HN 0.651 nan 8.290 nan 0.000 0.470 75 A N -0.014 122.356 122.820 -0.751 0.000 3.056 75 A HA 0.679 4.999 4.320 -0.000 0.000 0.274 75 A C -0.664 176.406 177.584 -0.856 0.000 1.661 75 A CA -0.053 51.616 52.037 -0.613 0.000 1.363 75 A CB -1.183 17.561 19.000 -0.427 0.000 1.139 75 A HN 0.931 nan 8.150 nan 0.000 0.598 76 F N 0.438 120.388 119.950 -0.001 0.000 2.584 76 F HA 0.213 4.740 4.527 -0.000 0.000 0.328 76 F C 0.697 176.494 175.800 -0.005 0.000 1.407 76 F CA -0.700 57.299 58.000 -0.001 0.000 1.145 76 F CB 0.381 39.381 39.000 0.000 0.000 1.440 76 F HN 0.148 nan 8.300 nan 0.000 0.580 77 T N 0.918 115.520 114.554 0.081 0.000 2.908 77 T HA 0.339 4.689 4.350 -0.000 0.000 0.301 77 T C 1.242 175.975 174.700 0.056 0.000 1.019 77 T CA 1.558 63.686 62.100 0.047 0.000 1.152 77 T CB 0.581 69.457 68.868 0.012 0.000 0.966 77 T HN 0.971 nan 8.240 nan 0.000 0.540 78 G N 2.626 111.448 108.800 0.037 0.000 2.199 78 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.254 78 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.254 78 G C 0.015 174.927 174.900 0.019 0.000 0.982 78 G CA -0.200 44.910 45.100 0.018 0.000 0.632 78 G HN 0.623 nan 8.290 nan 0.000 0.529 79 E N -0.434 119.797 120.200 0.053 0.000 2.222 79 E HA 0.713 5.063 4.350 -0.000 0.000 0.267 79 E C -0.311 176.311 176.600 0.037 0.000 0.963 79 E CA -0.673 55.750 56.400 0.039 0.000 0.837 79 E CB 2.301 32.034 29.700 0.055 0.000 1.183 79 E HN 0.253 nan 8.360 nan 0.000 0.403 80 V N 1.439 121.361 119.914 0.015 0.000 2.531 80 V HA 0.277 4.397 4.120 -0.000 0.000 0.301 80 V C 0.066 176.163 176.094 0.005 0.000 1.034 80 V CA -0.724 61.586 62.300 0.016 0.000 0.865 80 V CB 1.841 33.670 31.823 0.010 0.000 0.995 80 V HN 0.769 nan 8.190 nan 0.000 0.424 81 S N 2.600 118.307 115.700 0.012 0.000 2.672 81 S HA 0.237 4.707 4.470 -0.000 0.000 0.276 81 S C 1.195 175.798 174.600 0.005 0.000 1.207 81 S CA -0.417 57.782 58.200 -0.002 0.000 1.002 81 S CB 1.343 64.550 63.200 0.012 0.000 0.998 81 S HN 0.709 nan 8.310 nan 0.000 0.542 82 C N 1.270 120.568 119.300 -0.002 0.000 2.413 82 C HA -0.063 4.396 4.460 -0.000 0.000 0.276 82 C C 2.710 177.709 174.990 0.015 0.000 1.248 82 C CA 1.243 60.266 59.018 0.008 0.000 1.742 82 C CB -1.670 26.071 27.740 0.002 0.000 2.017 82 C HN 1.025 nan 8.230 nan 0.000 0.481 83 E N 0.194 120.403 120.200 0.015 0.000 2.118 83 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 83 E C 2.076 178.690 176.600 0.023 0.000 0.992 83 E CA 1.169 57.581 56.400 0.020 0.000 0.804 83 E CB -0.334 29.380 29.700 0.023 0.000 0.741 83 E HN 0.616 nan 8.360 nan 0.000 0.458 84 M N -0.202 119.413 119.600 0.024 0.000 2.132 84 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 84 M C 1.784 178.099 176.300 0.024 0.000 1.065 84 M CA 1.238 56.553 55.300 0.025 0.000 1.122 84 M CB 0.054 32.670 32.600 0.026 0.000 1.365 84 M HN 0.126 nan 8.290 nan 0.000 0.411 85 L N -0.325 120.914 121.223 0.026 0.000 2.046 85 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 85 L C 2.465 179.355 176.870 0.032 0.000 1.077 85 L CA 1.397 56.256 54.840 0.031 0.000 0.747 85 L CB -0.703 41.378 42.059 0.037 0.000 0.896 85 L HN 0.302 nan 8.230 nan 0.000 0.432 86 K N 0.398 120.816 120.400 0.030 0.000 2.063 86 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 86 K C 1.753 178.368 176.600 0.026 0.000 1.048 86 K CA 2.045 58.349 56.287 0.029 0.000 0.928 86 K CB -0.103 32.413 32.500 0.026 0.000 0.713 86 K HN 0.199 nan 8.250 nan 0.000 0.442 87 D N -0.052 120.362 120.400 0.023 0.000 2.218 87 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 87 D C 1.615 177.927 176.300 0.020 0.000 0.976 87 D CA 0.988 55.001 54.000 0.021 0.000 0.853 87 D CB 0.083 40.894 40.800 0.020 0.000 0.939 87 D HN 0.165 nan 8.370 nan 0.000 0.481 88 M N 0.093 119.707 119.600 0.022 0.000 2.561 88 M HA 0.102 4.582 4.480 -0.000 0.000 0.238 88 M C -0.464 175.850 176.300 0.024 0.000 1.131 88 M CA 0.467 55.780 55.300 0.022 0.000 1.046 88 M CB 0.042 32.655 32.600 0.023 0.000 1.532 88 M HN -0.100 nan 8.290 nan 0.000 0.497 89 D N -0.121 120.295 120.400 0.026 0.000 2.800 89 D HA -0.127 4.513 4.640 -0.000 0.000 0.232 89 D C -0.964 175.357 176.300 0.035 0.000 1.137 89 D CA 0.376 54.393 54.000 0.028 0.000 0.718 89 D CB -1.716 39.097 40.800 0.022 0.000 1.084 89 D HN 0.216 nan 8.370 nan 0.000 0.432 90 V N 1.618 121.558 119.914 0.044 0.000 2.398 90 V HA 0.284 4.404 4.120 -0.000 0.000 0.286 90 V C 0.914 177.055 176.094 0.079 0.000 1.026 90 V CA -0.231 62.107 62.300 0.062 0.000 0.868 90 V CB 2.006 33.863 31.823 0.057 0.000 0.982 90 V HN 0.122 nan 8.190 nan 0.000 0.443 91 D N 1.941 122.413 120.400 0.120 0.000 2.501 91 D HA 0.173 4.813 4.640 -0.000 0.000 0.224 91 D C -0.225 176.144 176.300 0.114 0.000 1.202 91 D CA -0.107 53.963 54.000 0.117 0.000 0.829 91 D CB 0.650 41.526 40.800 0.126 0.000 1.023 91 D HN 0.395 nan 8.370 nan 0.000 0.499 92 C N -0.232 119.128 119.300 0.100 0.000 2.985 92 C HA 0.774 5.234 4.460 -0.000 0.000 0.332 92 C C -1.514 173.545 174.990 0.116 0.000 1.164 92 C CA -0.314 58.722 59.018 0.030 0.000 1.347 92 C CB 0.969 28.560 27.740 -0.249 0.000 1.764 92 C HN 0.228 nan 8.230 nan 0.000 0.489 93 S N 3.793 119.560 115.700 0.111 0.000 2.546 93 S HA 0.723 5.193 4.470 -0.000 0.000 0.274 93 S C -1.101 173.519 174.600 0.033 0.000 1.121 93 S CA -0.546 57.736 58.200 0.138 0.000 0.887 93 S CB 1.020 64.259 63.200 0.065 0.000 1.094 93 S HN 0.810 nan 8.310 nan 0.000 0.474 94 L N 2.994 124.174 121.223 -0.071 0.000 2.456 94 L HA 0.497 4.837 4.340 -0.000 0.000 0.272 94 L C -0.586 176.243 176.870 -0.069 0.000 1.189 94 L CA -0.406 54.332 54.840 -0.171 0.000 0.846 94 L CB 0.549 42.444 42.059 -0.273 0.000 1.111 94 L HN 0.322 nan 8.230 nan 0.000 0.475 95 V N 0.934 120.809 119.914 -0.065 0.000 2.760 95 V HA 0.563 4.683 4.120 -0.000 0.000 0.309 95 V C 0.580 176.656 176.094 -0.030 0.000 1.077 95 V CA 0.069 62.349 62.300 -0.034 0.000 0.910 95 V CB 1.584 33.386 31.823 -0.035 0.000 1.008 95 V HN 0.984 nan 8.190 nan 0.000 0.424 96 G N 2.209 111.006 108.800 -0.006 0.000 2.147 96 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 96 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 96 G C 0.333 175.215 174.900 -0.031 0.000 1.005 96 G CA 0.481 45.571 45.100 -0.016 0.000 0.713 96 G HN 1.027 nan 8.290 nan 0.000 0.515 97 H N 1.238 120.258 119.070 -0.083 0.000 3.092 97 H HA 0.145 4.701 4.556 -0.000 0.000 0.332 97 H C 2.165 177.422 175.328 -0.119 0.000 1.029 97 H CA 1.309 57.294 56.048 -0.104 0.000 1.376 97 H CB 0.810 30.520 29.762 -0.087 0.000 1.329 97 H HN 0.460 nan 8.280 nan 0.000 0.598 98 S N 3.206 118.634 115.700 -0.454 0.000 2.392 98 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 98 S C 1.584 176.056 174.600 -0.214 0.000 1.041 98 S CA 1.737 59.755 58.200 -0.304 0.000 1.026 98 S CB -0.175 62.795 63.200 -0.383 0.000 0.845 98 S HN 0.776 nan 8.310 nan 0.000 0.465 99 E N 1.083 121.295 120.200 0.020 0.000 2.106 99 E HA -0.032 4.317 4.350 -0.000 0.000 0.192 99 E C 2.535 178.947 176.600 -0.312 0.000 0.984 99 E CA 0.943 57.186 56.400 -0.263 0.000 0.806 99 E CB -0.095 29.637 29.700 0.054 0.000 0.750 99 E HN 0.560 nan 8.360 nan 0.000 0.458 100 R N 0.427 120.929 120.500 0.003 0.000 2.093 100 R HA 0.034 4.374 4.340 -0.000 0.000 0.224 100 R C 2.296 178.574 176.300 -0.038 0.000 1.101 100 R CA 0.662 56.828 56.100 0.110 0.000 0.979 100 R CB -0.129 30.310 30.300 0.233 0.000 0.877 100 R HN 0.079 nan 8.270 nan 0.000 0.441 101 R N 0.692 121.138 120.500 -0.090 0.000 2.081 101 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 101 R C 2.771 178.971 176.300 -0.167 0.000 1.131 101 R CA 2.047 58.084 56.100 -0.104 0.000 0.960 101 R CB -0.539 29.698 30.300 -0.106 0.000 0.856 101 R HN 0.335 nan 8.270 nan 0.000 0.436 102 Q N 0.136 119.748 119.800 -0.313 0.000 2.083 102 Q HA -0.108 4.232 4.340 -0.000 0.000 0.198 102 Q C 1.691 177.521 176.000 -0.282 0.000 0.969 102 Q CA 1.446 57.026 55.803 -0.371 0.000 0.838 102 Q CB -0.477 27.879 28.738 -0.636 0.000 0.900 102 Q HN 0.441 nan 8.270 nan 0.000 0.436 103 Y N -2.205 117.838 120.300 -0.429 0.000 2.522 103 Y HA 0.245 4.795 4.550 -0.000 0.000 0.277 103 Y C 0.723 176.262 175.900 -0.602 0.000 1.104 103 Y CA -0.446 57.254 58.100 -0.666 0.000 1.260 103 Y CB 0.425 38.164 38.460 -1.202 0.000 1.151 103 Y HN 0.459 nan 8.280 nan 0.000 0.539 104 Y N -0.966 119.422 120.300 0.147 0.000 2.706 104 Y HA 0.414 4.964 4.550 -0.000 0.000 0.255 104 Y C 0.896 176.827 175.900 0.051 0.000 1.163 104 Y CA -1.180 56.975 58.100 0.091 0.000 1.174 104 Y CB -0.016 38.493 38.460 0.082 0.000 1.200 104 Y HN -0.078 nan 8.280 nan 0.000 0.544 105 S N 0.184 115.933 115.700 0.082 0.000 3.561 105 S HA -0.223 4.247 4.470 -0.000 0.000 0.318 105 S C -0.017 174.613 174.600 0.049 0.000 1.181 105 S CA 0.677 58.910 58.200 0.056 0.000 0.916 105 S CB -1.375 61.866 63.200 0.069 0.000 0.966 105 S HN 0.616 nan 8.310 nan 0.000 0.550 106 E N 2.612 122.840 120.200 0.046 0.000 2.104 106 E HA 0.215 4.564 4.350 -0.000 0.000 0.278 106 E C 0.989 177.593 176.600 0.007 0.000 1.127 106 E CA 0.195 56.614 56.400 0.032 0.000 0.897 106 E CB 0.415 30.140 29.700 0.043 0.000 1.043 106 E HN 0.576 nan 8.360 nan 0.000 0.410 107 T N -0.193 114.366 114.554 0.008 0.000 2.824 107 T HA 0.081 4.430 4.350 -0.000 0.000 0.277 107 T C 0.902 175.601 174.700 -0.001 0.000 0.975 107 T CA -0.862 61.238 62.100 0.001 0.000 0.966 107 T CB 1.032 69.904 68.868 0.005 0.000 1.054 107 T HN 0.184 nan 8.240 nan 0.000 0.533 108 D N 0.319 120.718 120.400 -0.002 0.000 2.182 108 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 108 D C 2.070 178.372 176.300 0.004 0.000 0.986 108 D CA 1.381 55.382 54.000 0.001 0.000 0.847 108 D CB -0.079 40.724 40.800 0.004 0.000 0.942 108 D HN 0.540 nan 8.370 nan 0.000 0.467 109 Q N 0.164 119.967 119.800 0.005 0.000 2.137 109 Q HA 0.064 4.404 4.340 -0.000 0.000 0.198 109 Q C 2.377 178.378 176.000 0.002 0.000 0.960 109 Q CA 0.388 56.194 55.803 0.005 0.000 0.847 109 Q CB -0.117 28.625 28.738 0.006 0.000 0.915 109 Q HN 0.341 nan 8.270 nan 0.000 0.448 110 I N -0.484 120.088 120.570 0.002 0.000 2.226 110 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 110 I C 1.876 177.991 176.117 -0.004 0.000 1.100 110 I CA 0.768 62.067 61.300 -0.001 0.000 1.374 110 I CB -0.259 37.745 38.000 0.006 0.000 1.057 110 I HN 0.036 nan 8.210 nan 0.000 0.413 111 V N 1.079 120.992 119.914 -0.002 0.000 2.332 111 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 111 V C 2.279 178.370 176.094 -0.005 0.000 1.055 111 V CA 2.381 64.678 62.300 -0.006 0.000 1.038 111 V CB -0.996 30.822 31.823 -0.008 0.000 0.651 111 V HN 0.574 nan 8.190 nan 0.000 0.450 112 N N 0.387 119.087 118.700 0.000 0.000 2.069 112 N HA -0.284 4.456 4.740 -0.000 0.000 0.191 112 N C 1.947 177.455 175.510 -0.003 0.000 1.031 112 N CA 1.857 54.909 53.050 0.004 0.000 0.852 112 N CB -0.275 38.217 38.487 0.009 0.000 1.018 112 N HN 0.603 nan 8.380 nan 0.000 0.423 113 N N 0.866 119.561 118.700 -0.007 0.000 2.104 113 N HA -0.152 4.587 4.740 -0.000 0.000 0.190 113 N C 1.418 176.915 175.510 -0.022 0.000 1.024 113 N CA 1.104 54.145 53.050 -0.015 0.000 0.853 113 N CB 0.047 38.522 38.487 -0.021 0.000 1.008 113 N HN 0.342 nan 8.380 nan 0.000 0.424 114 K N 0.307 120.694 120.400 -0.022 0.000 2.057 114 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 114 K C 2.140 178.728 176.600 -0.021 0.000 1.050 114 K CA 0.741 57.014 56.287 -0.025 0.000 0.935 114 K CB 0.006 32.493 32.500 -0.022 0.000 0.715 114 K HN 0.016 nan 8.250 nan 0.000 0.439 115 V N 2.141 122.045 119.914 -0.017 0.000 2.287 115 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 115 V C 2.102 178.188 176.094 -0.012 0.000 1.053 115 V CA 1.799 64.089 62.300 -0.016 0.000 1.027 115 V CB -0.402 31.414 31.823 -0.012 0.000 0.646 115 V HN 0.306 nan 8.190 nan 0.000 0.447 116 K N 0.016 120.411 120.400 -0.007 0.000 2.057 116 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 116 K C 2.258 178.853 176.600 -0.009 0.000 1.049 116 K CA 1.705 57.990 56.287 -0.004 0.000 0.931 116 K CB -0.234 32.265 32.500 -0.002 0.000 0.714 116 K HN 0.245 nan 8.250 nan 0.000 0.440 117 K N 0.809 121.199 120.400 -0.016 0.000 2.026 117 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 117 K C 2.025 178.617 176.600 -0.014 0.000 1.048 117 K CA 1.731 58.006 56.287 -0.020 0.000 0.929 117 K CB -0.749 31.730 32.500 -0.035 0.000 0.713 117 K HN 0.191 nan 8.250 nan 0.000 0.439 118 G N 0.869 109.660 108.800 -0.014 0.000 2.433 118 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 118 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 118 G C 1.536 176.433 174.900 -0.005 0.000 1.186 118 G CA 1.081 46.176 45.100 -0.008 0.000 0.779 118 G HN 0.291 nan 8.290 nan 0.000 0.543 119 L N 0.173 121.391 121.223 -0.008 0.000 2.046 119 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 119 L C 2.765 179.635 176.870 -0.001 0.000 1.077 119 L CA 1.519 56.355 54.840 -0.006 0.000 0.747 119 L CB -0.397 41.656 42.059 -0.010 0.000 0.896 119 L HN 0.375 nan 8.230 nan 0.000 0.432 120 E N 0.379 120.578 120.200 -0.001 0.000 2.153 120 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 120 E C 1.431 178.033 176.600 0.005 0.000 0.988 120 E CA 0.930 57.331 56.400 0.002 0.000 0.811 120 E CB 0.125 29.825 29.700 0.000 0.000 0.746 120 E HN 0.470 nan 8.360 nan 0.000 0.466 121 N N -0.521 118.181 118.700 0.004 0.000 2.370 121 N HA 0.016 4.756 4.740 -0.000 0.000 0.198 121 N C 0.638 176.156 175.510 0.013 0.000 1.156 121 N CA 0.779 53.835 53.050 0.009 0.000 0.839 121 N CB 1.108 39.599 38.487 0.007 0.000 0.989 121 N HN 0.348 nan 8.380 nan 0.000 0.468 122 G N 0.814 109.621 108.800 0.013 0.000 2.159 122 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 122 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 122 G C 0.065 174.979 174.900 0.024 0.000 0.977 122 G CA -0.168 44.943 45.100 0.018 0.000 0.652 122 G HN 0.245 nan 8.290 nan 0.000 0.531 123 L N 0.320 121.556 121.223 0.021 0.000 2.371 123 L HA 0.373 4.712 4.340 -0.000 0.000 0.272 123 L C 1.048 177.926 176.870 0.014 0.000 1.124 123 L CA -0.571 54.285 54.840 0.026 0.000 0.816 123 L CB 1.079 43.152 42.059 0.023 0.000 1.129 123 L HN 0.166 nan 8.230 nan 0.000 0.448 124 K N 3.220 123.631 120.400 0.019 0.000 2.379 124 K HA 0.275 4.595 4.320 -0.000 0.000 0.284 124 K C -0.841 175.734 176.600 -0.042 0.000 1.044 124 K CA -0.377 55.904 56.287 -0.010 0.000 0.974 124 K CB 0.503 33.009 32.500 0.009 0.000 0.962 124 K HN 0.337 nan 8.250 nan 0.000 0.474 125 I N 5.515 126.044 120.570 -0.068 0.000 2.362 125 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 125 I C -0.413 175.620 176.117 -0.140 0.000 0.994 125 I CA -0.841 60.412 61.300 -0.079 0.000 1.158 125 I CB 1.639 39.604 38.000 -0.058 0.000 1.315 125 I HN 0.330 nan 8.210 nan 0.000 0.451 126 V N 7.146 126.964 119.914 -0.160 0.000 2.304 126 V HA 0.173 4.293 4.120 -0.000 0.000 0.262 126 V C 0.100 176.098 176.094 -0.160 0.000 1.061 126 V CA -0.654 61.512 62.300 -0.223 0.000 0.872 126 V CB 1.094 32.753 31.823 -0.273 0.000 1.077 126 V HN 0.462 nan 8.190 nan 0.000 0.480 127 L N 6.669 127.810 121.223 -0.136 0.000 2.313 127 L HA 0.439 4.779 4.340 -0.000 0.000 0.282 127 L C -0.030 176.779 176.870 -0.102 0.000 1.092 127 L CA 0.489 55.271 54.840 -0.096 0.000 0.831 127 L CB 0.448 42.465 42.059 -0.071 0.000 1.159 127 L HN 0.646 nan 8.230 nan 0.000 0.442 128 C N 6.869 126.107 119.300 -0.103 0.000 2.319 128 C HA 0.733 5.193 4.460 -0.000 0.000 0.335 128 C C 0.327 175.253 174.990 -0.107 0.000 1.274 128 C CA -0.856 58.081 59.018 -0.135 0.000 1.806 128 C CB -0.273 27.346 27.740 -0.201 0.000 2.329 128 C HN 0.871 nan 8.230 nan 0.000 0.524 129 I N 0.679 121.196 120.570 -0.088 0.000 3.174 129 I HA 1.048 5.217 4.170 -0.000 0.000 0.313 129 I C -0.162 175.926 176.117 -0.050 0.000 1.155 129 I CA -0.525 60.753 61.300 -0.036 0.000 0.977 129 I CB 2.297 40.321 38.000 0.040 0.000 1.248 129 I HN 0.826 nan 8.210 nan 0.000 0.453 130 G N 1.812 110.613 108.800 0.002 0.000 2.358 130 G HA2 0.343 4.303 3.960 -0.000 0.000 0.303 130 G HA3 0.343 4.303 3.960 -0.000 0.000 0.303 130 G C -2.049 172.880 174.900 0.049 0.000 1.537 130 G CA -0.622 44.482 45.100 0.007 0.000 0.928 130 G HN 1.019 nan 8.290 nan 0.000 0.656 131 E N 0.074 120.372 120.200 0.164 0.000 2.212 131 E HA 0.706 5.056 4.350 -0.000 0.000 0.270 131 E C 0.514 177.224 176.600 0.183 0.000 0.956 131 E CA -0.132 56.351 56.400 0.137 0.000 0.825 131 E CB 1.756 31.524 29.700 0.113 0.000 1.167 131 E HN 0.989 nan 8.360 nan 0.000 0.400 132 S N 1.916 117.676 115.700 0.099 0.000 2.634 132 S HA 0.059 4.528 4.470 -0.000 0.000 0.261 132 S C 1.204 175.900 174.600 0.159 0.000 1.271 132 S CA -0.565 57.698 58.200 0.105 0.000 0.985 132 S CB 0.669 63.892 63.200 0.038 0.000 0.968 132 S HN 0.571 nan 8.310 nan 0.000 0.568 133 L N 1.339 122.663 121.223 0.169 0.000 2.046 133 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 133 L C 2.722 179.623 176.870 0.052 0.000 1.077 133 L CA 2.325 57.263 54.840 0.164 0.000 0.747 133 L CB -1.290 40.861 42.059 0.153 0.000 0.896 133 L HN 0.940 nan 8.230 nan 0.000 0.432 134 S N -0.933 114.786 115.700 0.033 0.000 2.368 134 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 134 S C 1.878 176.464 174.600 -0.022 0.000 1.030 134 S CA 1.529 59.730 58.200 0.002 0.000 0.999 134 S CB -0.247 62.955 63.200 0.003 0.000 0.844 134 S HN 0.623 nan 8.310 nan 0.000 0.459 135 E N 0.442 120.630 120.200 -0.019 0.000 2.051 135 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 135 E C 2.381 178.926 176.600 -0.092 0.000 0.991 135 E CA 1.146 57.520 56.400 -0.043 0.000 0.799 135 E CB -0.173 29.512 29.700 -0.024 0.000 0.748 135 E HN 0.423 nan 8.360 nan 0.000 0.449 136 R N 1.076 121.501 120.500 -0.125 0.000 2.073 136 R HA -0.168 4.171 4.340 -0.000 0.000 0.234 136 R C 1.943 178.119 176.300 -0.206 0.000 1.134 136 R CA 1.635 57.581 56.100 -0.257 0.000 0.952 136 R CB 0.038 30.036 30.300 -0.503 0.000 0.850 136 R HN 0.152 nan 8.270 nan 0.000 0.433 137 E N -0.777 119.341 120.200 -0.136 0.000 2.204 137 E HA -0.114 4.235 4.350 -0.000 0.000 0.194 137 E C 1.294 177.844 176.600 -0.084 0.000 0.989 137 E CA 1.540 57.880 56.400 -0.101 0.000 0.824 137 E CB 0.158 29.825 29.700 -0.054 0.000 0.756 137 E HN 0.515 nan 8.360 nan 0.000 0.477 138 T N -3.018 111.489 114.554 -0.077 0.000 3.144 138 T HA 0.287 4.636 4.350 -0.000 0.000 0.249 138 T C 1.344 175.997 174.700 -0.079 0.000 1.089 138 T CA 0.256 62.316 62.100 -0.065 0.000 0.989 138 T CB 0.612 69.451 68.868 -0.049 0.000 0.992 138 T HN 0.221 nan 8.240 nan 0.000 0.540 139 G N 1.961 110.697 108.800 -0.107 0.000 2.143 139 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.249 139 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.249 139 G C 0.696 175.519 174.900 -0.128 0.000 0.981 139 G CA 0.099 45.127 45.100 -0.119 0.000 0.665 139 G HN 0.479 nan 8.290 nan 0.000 0.528 140 K N 0.337 120.663 120.400 -0.123 0.000 2.410 140 K HA 0.202 4.521 4.320 -0.000 0.000 0.200 140 K C 2.082 178.598 176.600 -0.141 0.000 1.023 140 K CA 0.699 56.918 56.287 -0.114 0.000 1.149 140 K CB -0.162 32.291 32.500 -0.078 0.000 0.859 140 K HN 0.349 nan 8.250 nan 0.000 0.514 141 T N 2.093 116.535 114.554 -0.187 0.000 2.635 141 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 141 T C 1.536 176.073 174.700 -0.270 0.000 1.040 141 T CA 1.741 63.718 62.100 -0.204 0.000 1.156 141 T CB -0.049 68.659 68.868 -0.266 0.000 0.863 141 T HN 0.251 nan 8.240 nan 0.000 0.430 142 N N 1.092 119.539 118.700 -0.422 0.000 2.142 142 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 142 N C 1.619 176.991 175.510 -0.230 0.000 1.023 142 N CA 1.059 53.736 53.050 -0.621 0.000 0.852 142 N CB -0.620 37.404 38.487 -0.771 0.000 0.998 142 N HN 0.346 nan 8.380 nan 0.000 0.424 143 D N 0.389 120.693 120.400 -0.160 0.000 2.116 143 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 143 D C 2.042 178.293 176.300 -0.081 0.000 0.998 143 D CA 0.648 54.591 54.000 -0.094 0.000 0.836 143 D CB -0.387 40.370 40.800 -0.072 0.000 0.951 143 D HN 0.017 nan 8.370 nan 0.000 0.449 144 V N 0.790 120.659 119.914 -0.075 0.000 2.307 144 V HA -0.188 3.931 4.120 -0.000 0.000 0.245 144 V C 2.480 178.560 176.094 -0.023 0.000 1.045 144 V CA 1.056 63.333 62.300 -0.040 0.000 1.024 144 V CB -0.337 31.472 31.823 -0.023 0.000 0.651 144 V HN 0.195 nan 8.190 nan 0.000 0.449 145 I N -0.333 120.228 120.570 -0.015 0.000 2.226 145 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 145 I C 2.702 178.793 176.117 -0.043 0.000 1.100 145 I CA 1.653 62.977 61.300 0.038 0.000 1.374 145 I CB -0.418 37.663 38.000 0.135 0.000 1.057 145 I HN 0.384 nan 8.210 nan 0.000 0.413 146 Q N 0.522 120.214 119.800 -0.180 0.000 2.050 146 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 146 Q C 2.309 178.223 176.000 -0.145 0.000 0.980 146 Q CA 1.526 57.025 55.803 -0.507 0.000 0.840 146 Q CB -0.224 28.140 28.738 -0.623 0.000 0.898 146 Q HN 0.396 nan 8.270 nan 0.000 0.424 147 K N 0.931 121.291 120.400 -0.067 0.000 2.032 147 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 147 K C 2.039 178.651 176.600 0.019 0.000 1.048 147 K CA 1.534 57.818 56.287 -0.006 0.000 0.927 147 K CB 0.033 32.527 32.500 -0.012 0.000 0.712 147 K HN 0.259 nan 8.250 nan 0.000 0.441 148 Q N 0.310 120.119 119.800 0.013 0.000 2.084 148 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 148 Q C 2.302 178.333 176.000 0.051 0.000 0.978 148 Q CA 1.339 57.158 55.803 0.026 0.000 0.844 148 Q CB -0.037 28.715 28.738 0.022 0.000 0.898 148 Q HN 0.347 nan 8.270 nan 0.000 0.426 149 L N -0.207 121.065 121.223 0.080 0.000 2.056 149 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 149 L C 2.443 179.406 176.870 0.155 0.000 1.078 149 L CA 1.172 56.095 54.840 0.138 0.000 0.749 149 L CB -0.606 41.590 42.059 0.229 0.000 0.901 149 L HN 0.222 nan 8.230 nan 0.000 0.433 150 T N -0.859 113.797 114.554 0.171 0.000 2.746 150 T HA -0.156 4.193 4.350 -0.000 0.000 0.267 150 T C 1.803 176.548 174.700 0.076 0.000 1.039 150 T CA 1.231 63.414 62.100 0.138 0.000 1.142 150 T CB -0.081 68.873 68.868 0.142 0.000 0.866 150 T HN 0.272 nan 8.240 nan 0.000 0.444 151 E N 1.091 121.326 120.200 0.059 0.000 2.076 151 E HA 0.093 4.443 4.350 -0.000 0.000 0.190 151 E C 2.561 179.183 176.600 0.036 0.000 0.979 151 E CA 0.989 57.411 56.400 0.038 0.000 0.807 151 E CB -0.538 29.178 29.700 0.026 0.000 0.761 151 E HN 0.485 nan 8.360 nan 0.000 0.454 152 A N 0.952 123.796 122.820 0.041 0.000 1.969 152 A HA -0.060 4.259 4.320 -0.000 0.000 0.218 152 A C 2.042 179.652 177.584 0.043 0.000 1.169 152 A CA 0.857 52.913 52.037 0.032 0.000 0.635 152 A CB -0.346 18.668 19.000 0.024 0.000 0.810 152 A HN 0.169 nan 8.150 nan 0.000 0.445 153 L N -0.641 120.625 121.223 0.071 0.000 2.741 153 L HA 0.152 4.492 4.340 -0.000 0.000 0.237 153 L C 0.688 177.609 176.870 0.085 0.000 1.178 153 L CA -0.259 54.642 54.840 0.103 0.000 0.973 153 L CB -0.160 42.013 42.059 0.189 0.000 1.255 153 L HN 0.251 nan 8.230 nan 0.000 0.498 154 K N 1.779 122.207 120.400 0.047 0.000 2.436 154 K HA -0.065 4.255 4.320 -0.000 0.000 0.282 154 K C -0.075 176.538 176.600 0.023 0.000 1.044 154 K CA 0.305 56.606 56.287 0.023 0.000 1.028 154 K CB 0.257 32.766 32.500 0.016 0.000 0.919 154 K HN 0.153 nan 8.250 nan 0.000 0.474 155 D N 1.419 121.827 120.400 0.012 0.000 3.012 155 D HA -0.147 4.493 4.640 -0.000 0.000 0.222 155 D C -0.726 175.597 176.300 0.039 0.000 1.167 155 D CA 0.721 54.730 54.000 0.016 0.000 0.854 155 D CB -1.311 39.494 40.800 0.009 0.000 1.107 155 D HN 0.206 nan 8.370 nan 0.000 0.421 156 V N 1.744 121.703 119.914 0.075 0.000 2.320 156 V HA 0.210 4.330 4.120 -0.000 0.000 0.265 156 V C 1.665 177.863 176.094 0.173 0.000 1.048 156 V CA 0.553 62.913 62.300 0.100 0.000 0.865 156 V CB 1.422 33.303 31.823 0.098 0.000 1.043 156 V HN 0.289 nan 8.190 nan 0.000 0.474 157 S N 2.026 117.797 115.700 0.117 0.000 2.439 157 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 157 S C 0.584 175.260 174.600 0.127 0.000 1.029 157 S CA 0.230 58.518 58.200 0.147 0.000 0.946 157 S CB 0.215 63.459 63.200 0.074 0.000 0.797 157 S HN 0.661 nan 8.310 nan 0.000 0.504 158 D N 0.693 121.118 120.400 0.041 0.000 2.481 158 D HA 0.361 5.000 4.640 -0.000 0.000 0.246 158 D C 0.105 176.360 176.300 -0.074 0.000 1.109 158 D CA -0.474 53.517 54.000 -0.016 0.000 0.845 158 D CB 1.375 42.172 40.800 -0.005 0.000 1.160 158 D HN 0.232 nan 8.370 nan 0.000 0.534 159 L N 2.860 123.994 121.223 -0.149 0.000 2.700 159 L HA 0.039 4.379 4.340 -0.000 0.000 0.234 159 L C 2.148 178.946 176.870 -0.119 0.000 1.156 159 L CA -0.052 54.678 54.840 -0.185 0.000 0.946 159 L CB -0.041 41.821 42.059 -0.330 0.000 1.216 159 L HN 0.323 nan 8.230 nan 0.000 0.493 160 S N -0.887 114.766 115.700 -0.078 0.000 2.400 160 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 160 S C 1.373 175.952 174.600 -0.034 0.000 1.025 160 S CA 1.401 59.572 58.200 -0.048 0.000 0.993 160 S CB -0.398 62.786 63.200 -0.027 0.000 0.808 160 S HN 0.589 nan 8.310 nan 0.000 0.478 161 N N 0.073 118.750 118.700 -0.037 0.000 2.251 161 N HA 0.334 5.074 4.740 -0.000 0.000 0.217 161 N C -0.710 174.765 175.510 -0.059 0.000 1.124 161 N CA -0.258 52.776 53.050 -0.027 0.000 0.843 161 N CB 0.222 38.702 38.487 -0.011 0.000 1.024 161 N HN 0.288 nan 8.380 nan 0.000 0.501 162 L N 1.110 122.281 121.223 -0.087 0.000 2.334 162 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 162 L C -0.802 175.974 176.870 -0.157 0.000 1.036 162 L CA -0.453 54.316 54.840 -0.119 0.000 0.807 162 L CB 1.657 43.643 42.059 -0.122 0.000 1.231 162 L HN -0.290 nan 8.230 nan 0.000 0.438 163 V N 5.127 124.912 119.914 -0.215 0.000 2.789 163 V HA 0.492 4.612 4.120 -0.000 0.000 0.311 163 V C -0.352 175.609 176.094 -0.222 0.000 1.073 163 V CA -0.595 61.539 62.300 -0.277 0.000 0.921 163 V CB 2.026 33.508 31.823 -0.568 0.000 1.009 163 V HN 0.572 nan 8.190 nan 0.000 0.426 164 I N 3.097 123.564 120.570 -0.172 0.000 2.377 164 I HA 0.724 4.893 4.170 -0.000 0.000 0.293 164 I C 0.240 176.286 176.117 -0.119 0.000 0.987 164 I CA -0.560 60.664 61.300 -0.128 0.000 1.185 164 I CB 1.861 39.808 38.000 -0.089 0.000 1.341 164 I HN 0.710 nan 8.210 nan 0.000 0.455 165 A N 6.148 128.905 122.820 -0.105 0.000 2.288 165 A HA 0.446 4.766 4.320 -0.000 0.000 0.320 165 A C -1.219 176.337 177.584 -0.047 0.000 1.217 165 A CA -0.366 51.628 52.037 -0.070 0.000 0.840 165 A CB 0.557 19.501 19.000 -0.093 0.000 1.179 165 A HN 0.612 nan 8.150 nan 0.000 0.504 166 Y N 2.098 122.317 120.300 -0.134 0.000 2.383 166 Y HA 0.402 4.952 4.550 -0.000 0.000 0.344 166 Y C -0.064 175.772 175.900 -0.107 0.000 0.986 166 Y CA -0.416 57.624 58.100 -0.101 0.000 1.175 166 Y CB 0.737 39.136 38.460 -0.102 0.000 1.152 166 Y HN 0.686 nan 8.280 nan 0.000 0.511 167 E N 8.905 128.656 120.200 -0.748 0.000 2.092 167 E HA 0.222 4.572 4.350 -0.000 0.000 0.271 167 E C -2.529 173.491 176.600 -0.967 0.000 0.919 167 E CA -2.300 53.647 56.400 -0.755 0.000 0.760 167 E CB 1.043 30.425 29.700 -0.529 0.000 1.106 167 E HN 0.455 nan 8.360 nan 0.000 0.408 168 P HA 0.083 nan 4.420 nan 0.000 0.244 168 P C 0.487 177.336 177.300 -0.753 0.000 1.769 168 P CA 0.117 62.721 63.100 -0.828 0.000 1.102 168 P CB -0.108 31.124 31.700 -0.780 0.000 1.937 169 I N 1.666 122.007 120.570 -0.383 0.000 2.264 169 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 169 I C 2.316 178.350 176.117 -0.138 0.000 1.111 169 I CA 1.254 62.415 61.300 -0.231 0.000 1.382 169 I CB -0.710 37.213 38.000 -0.128 0.000 1.060 169 I HN 0.342 nan 8.210 nan 0.000 0.418 170 W N 1.459 122.721 121.300 -0.063 0.000 2.359 170 W HA -0.076 4.584 4.660 -0.000 0.000 0.275 170 W C 1.534 178.048 176.519 -0.008 0.000 1.217 170 W CA 0.933 58.264 57.345 -0.024 0.000 1.196 170 W CB -0.918 28.543 29.460 0.001 0.000 1.129 170 W HN 0.190 nan 8.180 nan 0.000 0.566 171 A N 0.459 122.933 122.820 -0.576 0.000 2.535 171 A HA 0.442 4.761 4.320 -0.000 0.000 0.273 171 A C 0.125 177.511 177.584 -0.330 0.000 1.267 171 A CA -0.336 51.367 52.037 -0.558 0.000 0.940 171 A CB -0.417 17.894 19.000 -1.147 0.000 1.101 171 A HN 0.181 nan 8.150 nan 0.000 0.521 172 I N -0.124 120.303 120.570 -0.238 0.000 2.420 172 I HA 0.467 4.637 4.170 -0.000 0.000 0.282 172 I C 1.139 177.210 176.117 -0.078 0.000 1.019 172 I CA -0.024 61.181 61.300 -0.159 0.000 1.130 172 I CB 1.429 39.319 38.000 -0.184 0.000 1.262 172 I HN 0.336 nan 8.210 nan 0.000 0.454 173 G N 3.857 112.629 108.800 -0.046 0.000 2.162 173 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 173 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 173 G C 0.710 175.611 174.900 0.002 0.000 0.976 173 G CA 0.781 45.874 45.100 -0.012 0.000 0.655 173 G HN 0.663 nan 8.290 nan 0.000 0.533 174 T N -3.017 111.538 114.554 0.003 0.000 3.023 174 T HA 0.466 4.815 4.350 -0.000 0.000 0.253 174 T C 2.378 177.100 174.700 0.037 0.000 1.038 174 T CA 1.552 63.670 62.100 0.030 0.000 0.962 174 T CB 0.634 69.536 68.868 0.057 0.000 1.018 174 T HN 2.100 nan 8.240 nan 0.000 0.521 175 G N 1.036 109.851 108.800 0.025 0.000 2.205 175 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.261 175 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.261 175 G C 0.069 174.998 174.900 0.049 0.000 0.980 175 G CA 0.092 45.211 45.100 0.031 0.000 0.632 175 G HN 0.724 nan 8.290 nan 0.000 0.533 176 V N 0.726 120.682 119.914 0.071 0.000 2.567 176 V HA 0.672 4.792 4.120 -0.000 0.000 0.289 176 V C 0.516 176.654 176.094 0.074 0.000 1.049 176 V CA -0.673 61.702 62.300 0.125 0.000 0.969 176 V CB 1.890 33.855 31.823 0.238 0.000 0.995 176 V HN 0.281 nan 8.190 nan 0.000 0.471 177 V N 3.085 123.061 119.914 0.104 0.000 2.540 177 V HA 0.719 4.839 4.120 -0.000 0.000 0.302 177 V C 0.282 176.433 176.094 0.095 0.000 1.035 177 V CA -0.694 61.629 62.300 0.038 0.000 0.873 177 V CB 1.811 33.663 31.823 0.049 0.000 0.992 177 V HN 1.014 nan 8.190 nan 0.000 0.428 178 A N 3.202 126.002 122.820 -0.034 0.000 2.328 178 A HA 0.686 5.006 4.320 -0.000 0.000 0.284 178 A C 0.569 178.229 177.584 0.126 0.000 1.160 178 A CA -0.120 51.976 52.037 0.099 0.000 0.818 178 A CB 0.458 19.415 19.000 -0.072 0.000 1.087 178 A HN 1.003 nan 8.150 nan 0.000 0.504 179 T N 0.691 115.345 114.554 0.166 0.000 2.882 179 T HA 0.441 4.790 4.350 -0.000 0.000 0.287 179 T C -1.923 172.797 174.700 0.034 0.000 1.014 179 T CA -1.459 60.692 62.100 0.084 0.000 1.049 179 T CB 0.864 69.781 68.868 0.082 0.000 1.001 179 T HN 0.293 nan 8.240 nan 0.000 0.525 180 P HA 0.024 nan 4.420 nan 0.000 0.218 180 P C 1.811 179.077 177.300 -0.056 0.000 1.148 180 P CA 1.187 64.231 63.100 -0.094 0.000 0.822 180 P CB -0.414 31.239 31.700 -0.078 0.000 0.784 181 G N -0.116 108.681 108.800 -0.005 0.000 2.418 181 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 181 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 181 G C 1.549 176.474 174.900 0.041 0.000 1.158 181 G CA 0.612 45.719 45.100 0.012 0.000 0.771 181 G HN 0.302 nan 8.290 nan 0.000 0.545 182 Q N 0.104 119.961 119.800 0.094 0.000 2.124 182 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 182 Q C 3.016 179.143 176.000 0.211 0.000 0.977 182 Q CA 1.159 57.064 55.803 0.169 0.000 0.850 182 Q CB -0.238 28.686 28.738 0.310 0.000 0.901 182 Q HN 0.486 nan 8.270 nan 0.000 0.429 183 A N 0.857 123.776 122.820 0.165 0.000 1.877 183 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 183 A C 2.067 179.685 177.584 0.057 0.000 1.186 183 A CA 1.726 53.859 52.037 0.159 0.000 0.620 183 A CB -0.647 18.186 19.000 -0.277 0.000 0.822 183 A HN 0.288 nan 8.150 nan 0.000 0.443 184 Q N 0.346 120.113 119.800 -0.055 0.000 2.077 184 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 184 Q C 1.928 177.954 176.000 0.044 0.000 0.989 184 Q CA 2.586 58.362 55.803 -0.044 0.000 0.853 184 Q CB -0.510 28.200 28.738 -0.048 0.000 0.907 184 Q HN 0.763 nan 8.270 nan 0.000 0.418 185 E N -0.989 119.239 120.200 0.047 0.000 2.085 185 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 185 E C 1.759 178.389 176.600 0.051 0.000 0.994 185 E CA 1.184 57.613 56.400 0.049 0.000 0.801 185 E CB -0.318 29.399 29.700 0.027 0.000 0.743 185 E HN 0.466 nan 8.360 nan 0.000 0.453 186 A N 0.846 123.670 122.820 0.006 0.000 1.902 186 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 186 A C 2.000 179.529 177.584 -0.092 0.000 1.181 186 A CA 1.586 53.523 52.037 -0.167 0.000 0.623 186 A CB -0.929 17.727 19.000 -0.573 0.000 0.818 186 A HN 0.428 nan 8.150 nan 0.000 0.443 187 H N -0.733 118.262 119.070 -0.125 0.000 2.353 187 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 187 H C 2.579 177.911 175.328 0.005 0.000 1.090 187 H CA 1.210 57.237 56.048 -0.035 0.000 1.327 187 H CB -0.060 29.708 29.762 0.011 0.000 1.383 187 H HN 0.559 nan 8.280 nan 0.000 0.508 188 A N 1.062 123.971 122.820 0.149 0.000 1.902 188 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 188 A C 2.226 179.866 177.584 0.094 0.000 1.181 188 A CA 1.327 53.423 52.037 0.099 0.000 0.623 188 A CB -0.964 18.087 19.000 0.085 0.000 0.818 188 A HN 0.405 nan 8.150 nan 0.000 0.443 189 F N 0.597 120.540 119.950 -0.012 0.000 2.134 189 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 189 F C 1.940 177.745 175.800 0.009 0.000 1.097 189 F CA 1.655 59.647 58.000 -0.012 0.000 1.264 189 F CB -0.216 38.752 39.000 -0.053 0.000 1.001 189 F HN 0.183 nan 8.300 nan 0.000 0.479 190 I N 0.104 120.715 120.570 0.069 0.000 2.163 190 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 190 I C 2.700 178.791 176.117 -0.044 0.000 1.085 190 I CA 1.716 63.016 61.300 -0.000 0.000 1.347 190 I CB -0.570 37.414 38.000 -0.026 0.000 1.044 190 I HN 0.077 nan 8.210 nan 0.000 0.408 191 R N 0.930 121.411 120.500 -0.032 0.000 2.081 191 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 191 R C 2.182 178.447 176.300 -0.059 0.000 1.131 191 R CA 1.696 57.779 56.100 -0.028 0.000 0.960 191 R CB -0.100 30.200 30.300 0.000 0.000 0.856 191 R HN 0.403 nan 8.270 nan 0.000 0.436 192 E N -0.969 119.169 120.200 -0.103 0.000 2.085 192 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 192 E C 1.655 178.155 176.600 -0.166 0.000 0.994 192 E CA 1.437 57.754 56.400 -0.138 0.000 0.801 192 E CB -0.166 29.437 29.700 -0.162 0.000 0.743 192 E HN 0.380 nan 8.360 nan 0.000 0.453 193 Y N 0.713 120.772 120.300 -0.401 0.000 2.263 193 Y HA -0.178 4.372 4.550 -0.000 0.000 0.292 193 Y C 2.119 177.947 175.900 -0.119 0.000 1.130 193 Y CA 0.766 58.678 58.100 -0.314 0.000 1.179 193 Y CB -0.089 38.131 38.460 -0.400 0.000 0.998 193 Y HN -0.171 nan 8.280 nan 0.000 0.532 194 V N -0.549 119.354 119.914 -0.018 0.000 2.392 194 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 194 V C 2.230 178.334 176.094 0.016 0.000 1.059 194 V CA 2.419 64.741 62.300 0.036 0.000 1.051 194 V CB -1.174 30.666 31.823 0.028 0.000 0.658 194 V HN 0.451 nan 8.190 nan 0.000 0.455 195 T N -0.236 114.290 114.554 -0.048 0.000 2.684 195 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 195 T C 2.050 176.691 174.700 -0.099 0.000 1.036 195 T CA 1.828 63.898 62.100 -0.049 0.000 1.148 195 T CB -0.270 68.564 68.868 -0.057 0.000 0.863 195 T HN 0.470 nan 8.240 nan 0.000 0.436 196 R N 0.382 120.760 120.500 -0.203 0.000 2.075 196 R HA 0.095 4.435 4.340 -0.000 0.000 0.232 196 R C 2.575 178.680 176.300 -0.325 0.000 1.126 196 R CA 1.288 57.224 56.100 -0.274 0.000 0.963 196 R CB -0.306 29.765 30.300 -0.381 0.000 0.858 196 R HN 0.416 nan 8.270 nan 0.000 0.435 197 M N -1.209 118.151 119.600 -0.400 0.000 2.254 197 M HA -0.080 4.399 4.480 -0.000 0.000 0.265 197 M C 0.732 176.692 176.300 -0.567 0.000 1.066 197 M CA 1.623 56.648 55.300 -0.458 0.000 1.123 197 M CB 0.085 32.450 32.600 -0.392 0.000 1.388 197 M HN 0.107 nan 8.290 nan 0.000 0.425 198 Y N -0.382 119.831 120.300 -0.146 0.000 2.797 198 Y HA 0.306 4.855 4.550 -0.000 0.000 0.120 198 Y C 0.639 176.486 175.900 -0.088 0.000 0.876 198 Y CA -0.701 57.341 58.100 -0.096 0.000 1.835 198 Y CB 0.147 38.561 38.460 -0.077 0.000 1.190 198 Y HN 0.098 nan 8.280 nan 0.000 0.295 199 N N -0.901 117.868 118.700 0.115 0.000 3.185 199 N HA 0.160 4.899 4.740 -0.000 0.000 0.238 199 N C -2.972 172.548 175.510 0.017 0.000 1.451 199 N CA -1.386 51.683 53.050 0.031 0.000 0.888 199 N CB 2.372 40.874 38.487 0.024 0.000 1.413 199 N HN -0.116 nan 8.380 nan 0.000 0.511 200 P HA -0.135 nan 4.420 nan 0.000 0.221 200 P C 1.393 178.688 177.300 -0.008 0.000 1.150 200 P CA 1.257 64.352 63.100 -0.008 0.000 0.800 200 P CB 0.309 32.002 31.700 -0.011 0.000 0.787 201 Q N 0.099 119.896 119.800 -0.005 0.000 2.020 201 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 201 Q C 1.945 177.934 176.000 -0.019 0.000 0.982 201 Q CA 1.750 57.548 55.803 -0.009 0.000 0.838 201 Q CB -0.478 28.257 28.738 -0.005 0.000 0.899 201 Q HN 0.012 nan 8.270 nan 0.000 0.423 202 V N 1.135 121.037 119.914 -0.020 0.000 2.295 202 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 202 V C 2.570 178.620 176.094 -0.074 0.000 1.049 202 V CA 2.034 64.298 62.300 -0.061 0.000 1.024 202 V CB -0.849 30.926 31.823 -0.080 0.000 0.648 202 V HN 0.583 nan 8.190 nan 0.000 0.447 203 S N 1.039 116.712 115.700 -0.045 0.000 2.399 203 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 203 S C 2.100 176.684 174.600 -0.027 0.000 1.022 203 S CA 1.630 59.805 58.200 -0.042 0.000 0.983 203 S CB -0.712 62.473 63.200 -0.025 0.000 0.803 203 S HN 0.736 nan 8.310 nan 0.000 0.480 204 S N 2.017 117.706 115.700 -0.019 0.000 2.447 204 S HA 0.047 4.517 4.470 -0.000 0.000 0.233 204 S C 1.501 176.096 174.600 -0.007 0.000 1.006 204 S CA 0.751 58.947 58.200 -0.007 0.000 0.957 204 S CB -0.551 62.645 63.200 -0.006 0.000 0.773 204 S HN 0.547 nan 8.310 nan 0.000 0.507 205 N N 0.705 119.393 118.700 -0.021 0.000 2.325 205 N HA 0.246 4.986 4.740 -0.000 0.000 0.182 205 N C -0.199 175.297 175.510 -0.023 0.000 1.088 205 N CA -0.009 53.030 53.050 -0.019 0.000 0.879 205 N CB -0.023 38.447 38.487 -0.029 0.000 0.983 205 N HN 0.395 nan 8.380 nan 0.000 0.471 206 L N 2.085 123.286 121.223 -0.038 0.000 2.313 206 L HA 0.266 4.606 4.340 -0.000 0.000 0.282 206 L C -0.161 176.697 176.870 -0.020 0.000 1.092 206 L CA -0.423 54.385 54.840 -0.054 0.000 0.831 206 L CB 0.448 42.455 42.059 -0.088 0.000 1.159 206 L HN -0.187 nan 8.230 nan 0.000 0.442 207 R N 5.511 125.999 120.500 -0.019 0.000 2.389 207 R HA 0.469 4.809 4.340 -0.000 0.000 0.295 207 R C -0.799 175.481 176.300 -0.032 0.000 1.075 207 R CA 0.311 56.417 56.100 0.009 0.000 1.005 207 R CB 0.267 30.582 30.300 0.026 0.000 0.987 207 R HN 0.616 nan 8.270 nan 0.000 0.452 208 I N 5.551 126.131 120.570 0.017 0.000 2.411 208 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 208 I C 0.025 176.218 176.117 0.127 0.000 1.012 208 I CA -0.738 60.559 61.300 -0.006 0.000 1.119 208 I CB 0.924 38.898 38.000 -0.043 0.000 1.261 208 I HN 0.529 nan 8.210 nan 0.000 0.448 209 I N 2.889 123.519 120.570 0.100 0.000 2.525 209 I HA 0.466 4.635 4.170 -0.000 0.000 0.301 209 I C -1.055 175.295 176.117 0.388 0.000 0.992 209 I CA -0.835 60.581 61.300 0.195 0.000 1.162 209 I CB 1.626 39.699 38.000 0.122 0.000 1.332 209 I HN 0.449 nan 8.210 nan 0.000 0.458 210 Y N 4.260 124.760 120.300 0.333 0.000 2.365 210 Y HA 0.568 5.118 4.550 -0.000 0.000 0.340 210 Y C 0.831 176.921 175.900 0.317 0.000 1.016 210 Y CA -0.548 57.813 58.100 0.435 0.000 1.196 210 Y CB 1.621 40.284 38.460 0.338 0.000 1.167 210 Y HN 0.766 nan 8.280 nan 0.000 0.509 211 G N 4.130 112.723 108.800 -0.345 0.000 3.690 211 G HA2 0.310 4.270 3.960 -0.000 0.000 0.283 211 G HA3 0.310 4.270 3.960 -0.000 0.000 0.283 211 G C 0.512 175.044 174.900 -0.613 0.000 1.057 211 G CA 0.133 45.018 45.100 -0.358 0.000 0.821 211 G HN 1.000 nan 8.290 nan 0.000 0.526 212 G N 0.304 108.346 108.800 -1.265 0.000 2.494 212 G HA2 0.376 4.335 3.960 -0.000 0.000 0.270 212 G HA3 0.376 4.335 3.960 -0.000 0.000 0.270 212 G C 0.131 174.847 174.900 -0.307 0.000 1.423 212 G CA -0.261 44.369 45.100 -0.783 0.000 1.055 212 G HN 0.184 nan 8.290 nan 0.000 0.536 213 S N -0.644 115.006 115.700 -0.083 0.000 2.481 213 S HA 0.355 4.825 4.470 -0.000 0.000 0.282 213 S C -0.197 174.455 174.600 0.087 0.000 1.243 213 S CA -0.224 57.978 58.200 0.004 0.000 1.078 213 S CB 0.630 63.828 63.200 -0.003 0.000 0.916 213 S HN 0.420 nan 8.310 nan 0.000 0.495 214 V N 4.158 124.086 119.914 0.023 0.000 2.531 214 V HA 0.683 4.803 4.120 -0.000 0.000 0.301 214 V C 0.332 176.389 176.094 -0.062 0.000 1.034 214 V CA -0.727 61.533 62.300 -0.066 0.000 0.865 214 V CB 1.820 33.508 31.823 -0.226 0.000 0.995 214 V HN 0.962 nan 8.190 nan 0.000 0.424 215 T N 2.084 116.594 114.554 -0.074 0.000 2.864 215 T HA 0.551 4.900 4.350 -0.000 0.000 0.289 215 T C -2.493 172.176 174.700 -0.051 0.000 1.082 215 T CA -2.078 60.005 62.100 -0.029 0.000 1.009 215 T CB 2.310 71.177 68.868 -0.002 0.000 1.234 215 T HN 0.286 nan 8.240 nan 0.000 0.526 216 P HA 0.018 nan 4.420 nan 0.000 0.223 216 P C 0.687 177.979 177.300 -0.014 0.000 1.144 216 P CA 0.897 63.990 63.100 -0.011 0.000 0.783 216 P CB 0.014 31.726 31.700 0.019 0.000 0.771 217 D N -0.879 119.515 120.400 -0.011 0.000 2.289 217 D HA -0.085 4.555 4.640 -0.000 0.000 0.207 217 D C 1.264 177.558 176.300 -0.011 0.000 0.966 217 D CA 0.803 54.800 54.000 -0.005 0.000 0.868 217 D CB -0.212 40.589 40.800 0.002 0.000 0.943 217 D HN 0.099 nan 8.370 nan 0.000 0.514 218 N N -0.629 118.054 118.700 -0.029 0.000 2.159 218 N HA -0.020 4.720 4.740 -0.000 0.000 0.217 218 N C 1.610 177.097 175.510 -0.038 0.000 1.223 218 N CA 0.436 53.471 53.050 -0.026 0.000 0.896 218 N CB -0.955 37.522 38.487 -0.018 0.000 1.064 218 N HN 0.319 nan 8.380 nan 0.000 0.518 219 C N -0.266 118.982 119.300 -0.086 0.000 2.440 219 C HA 0.156 4.616 4.460 -0.000 0.000 0.278 219 C C 2.103 177.158 174.990 0.108 0.000 1.295 219 C CA 0.605 59.552 59.018 -0.118 0.000 1.738 219 C CB -1.667 25.915 27.740 -0.263 0.000 1.987 219 C HN 0.314 nan 8.230 nan 0.000 0.492 220 N N 1.393 120.129 118.700 0.060 0.000 2.188 220 N HA -0.123 4.616 4.740 -0.000 0.000 0.184 220 N C 1.930 177.480 175.510 0.066 0.000 1.018 220 N CA 1.553 54.649 53.050 0.076 0.000 0.858 220 N CB -0.354 38.161 38.487 0.048 0.000 0.989 220 N HN 0.746 nan 8.380 nan 0.000 0.426 221 E N 0.764 120.989 120.200 0.042 0.000 2.047 221 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 221 E C 1.738 178.348 176.600 0.017 0.000 0.987 221 E CA 0.738 57.151 56.400 0.023 0.000 0.799 221 E CB 0.004 29.707 29.700 0.006 0.000 0.752 221 E HN 0.295 nan 8.360 nan 0.000 0.449 222 L N 0.426 121.674 121.223 0.042 0.000 2.046 222 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 222 L C 2.582 179.447 176.870 -0.008 0.000 1.077 222 L CA 0.564 55.412 54.840 0.014 0.000 0.747 222 L CB -0.282 41.845 42.059 0.113 0.000 0.896 222 L HN 0.268 nan 8.230 nan 0.000 0.432 223 I N -0.097 120.519 120.570 0.077 0.000 2.493 223 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 223 I C 2.246 178.317 176.117 -0.077 0.000 1.160 223 I CA 1.487 62.713 61.300 -0.123 0.000 1.445 223 I CB -0.300 37.669 38.000 -0.052 0.000 1.086 223 I HN 0.096 nan 8.210 nan 0.000 0.433 224 K N -0.370 120.030 120.400 0.001 0.000 2.283 224 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 224 K C 0.883 177.482 176.600 -0.002 0.000 1.048 224 K CA 0.370 56.671 56.287 0.023 0.000 0.948 224 K CB -0.490 32.026 32.500 0.027 0.000 0.742 224 K HN 0.311 nan 8.250 nan 0.000 0.458 225 C N 1.516 120.786 119.300 -0.051 0.000 2.563 225 C HA -0.002 4.458 4.460 -0.000 0.000 0.411 225 C C 2.076 177.040 174.990 -0.043 0.000 1.386 225 C CA -0.351 58.628 59.018 -0.066 0.000 1.703 225 C CB 0.220 27.879 27.740 -0.135 0.000 2.596 225 C HN 0.501 nan 8.230 nan 0.000 0.605 226 A N 2.324 125.138 122.820 -0.011 0.000 1.972 226 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 226 A C 1.457 179.061 177.584 0.034 0.000 1.169 226 A CA 1.925 53.975 52.037 0.022 0.000 0.635 226 A CB -0.320 18.694 19.000 0.023 0.000 0.810 226 A HN 0.935 nan 8.150 nan 0.000 0.446 227 D N -1.222 119.188 120.400 0.017 0.000 2.395 227 D HA 0.277 4.916 4.640 -0.000 0.000 0.213 227 D C -0.234 176.120 176.300 0.091 0.000 1.110 227 D CA -0.029 54.013 54.000 0.070 0.000 0.835 227 D CB 0.413 41.276 40.800 0.106 0.000 0.965 227 D HN 0.381 nan 8.370 nan 0.000 0.505 228 I N 1.379 121.889 120.570 -0.099 0.000 2.312 228 I HA 0.168 4.337 4.170 -0.000 0.000 0.290 228 I C -0.005 175.932 176.117 -0.301 0.000 1.008 228 I CA -0.291 60.860 61.300 -0.249 0.000 1.226 228 I CB 1.380 39.088 38.000 -0.486 0.000 1.371 228 I HN -0.142 nan 8.210 nan 0.000 0.468 229 D N 5.742 126.001 120.400 -0.235 0.000 2.501 229 D HA 0.358 4.998 4.640 -0.000 0.000 0.226 229 D C 0.719 176.705 176.300 -0.524 0.000 1.198 229 D CA 0.246 54.046 54.000 -0.334 0.000 0.830 229 D CB 1.253 42.106 40.800 0.089 0.000 1.014 229 D HN 0.843 nan 8.370 nan 0.000 0.496 230 G N 0.173 108.522 108.800 -0.752 0.000 2.270 230 G HA2 0.123 4.082 3.960 -0.000 0.000 0.268 230 G HA3 0.123 4.082 3.960 -0.000 0.000 0.268 230 G C -1.710 172.737 174.900 -0.755 0.000 1.312 230 G CA -1.071 43.569 45.100 -0.767 0.000 1.050 230 G HN 0.027 nan 8.290 nan 0.000 0.474 231 F N -0.954 119.123 119.950 0.212 0.000 2.619 231 F HA 0.728 5.254 4.527 -0.000 0.000 0.308 231 F C -0.391 175.584 175.800 0.290 0.000 1.097 231 F CA -0.798 57.346 58.000 0.240 0.000 0.953 231 F CB 2.194 41.321 39.000 0.213 0.000 1.287 231 F HN 0.501 nan 8.300 nan 0.000 0.446 232 L N 3.551 125.023 121.223 0.415 0.000 2.337 232 L HA 0.679 5.018 4.340 -0.000 0.000 0.269 232 L C -1.200 175.822 176.870 0.252 0.000 1.018 232 L CA -0.462 54.564 54.840 0.310 0.000 0.876 232 L CB 0.792 42.937 42.059 0.145 0.000 1.236 232 L HN 0.380 nan 8.230 nan 0.000 0.436 233 V N 5.276 125.382 119.914 0.320 0.000 2.546 233 V HA 0.556 4.676 4.120 -0.000 0.000 0.284 233 V C 1.115 177.313 176.094 0.173 0.000 1.050 233 V CA 0.291 62.737 62.300 0.243 0.000 0.981 233 V CB 0.813 32.859 31.823 0.371 0.000 0.990 233 V HN 0.845 nan 8.190 nan 0.000 0.474 234 G N 3.266 112.136 108.800 0.116 0.000 3.142 234 G HA2 0.241 4.201 3.960 -0.000 0.000 0.178 234 G HA3 0.241 4.201 3.960 -0.000 0.000 0.178 234 G C 1.394 176.351 174.900 0.096 0.000 1.941 234 G CA 0.452 45.612 45.100 0.101 0.000 0.902 234 G HN 0.913 nan 8.290 nan 0.000 0.517 235 G N 0.555 109.395 108.800 0.067 0.000 2.450 235 G HA2 0.066 4.026 3.960 -0.000 0.000 0.220 235 G HA3 0.066 4.026 3.960 -0.000 0.000 0.220 235 G C 1.912 176.846 174.900 0.056 0.000 1.130 235 G CA 1.647 46.776 45.100 0.050 0.000 0.760 235 G HN 0.803 nan 8.290 nan 0.000 0.557 236 A N 1.131 124.003 122.820 0.086 0.000 2.125 236 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 236 A C 2.594 180.289 177.584 0.186 0.000 1.156 236 A CA 2.098 54.214 52.037 0.131 0.000 0.671 236 A CB -0.483 18.603 19.000 0.143 0.000 0.794 236 A HN 0.740 nan 8.150 nan 0.000 0.459 237 S N -0.754 114.997 115.700 0.085 0.000 2.561 237 S HA 0.131 4.601 4.470 -0.000 0.000 0.225 237 S C 1.197 175.799 174.600 0.004 0.000 0.977 237 S CA 0.599 58.692 58.200 -0.178 0.000 0.926 237 S CB -0.409 62.579 63.200 -0.354 0.000 0.769 237 S HN 0.437 nan 8.310 nan 0.000 0.533 238 L N 0.354 121.552 121.223 -0.043 0.000 2.653 238 L HA 0.378 4.717 4.340 -0.000 0.000 0.231 238 L C 0.218 177.015 176.870 -0.121 0.000 1.153 238 L CA 0.002 54.708 54.840 -0.223 0.000 0.933 238 L CB -0.033 41.882 42.059 -0.240 0.000 1.175 238 L HN 0.150 nan 8.230 nan 0.000 0.473 239 K N -0.565 119.864 120.400 0.048 0.000 2.328 239 K HA 0.364 4.683 4.320 -0.000 0.000 0.246 239 K C -1.929 174.801 176.600 0.218 0.000 0.955 239 K CA -1.906 54.422 56.287 0.068 0.000 0.817 239 K CB 1.786 34.337 32.500 0.085 0.000 1.208 239 K HN -0.399 nan 8.250 nan 0.000 0.432 240 P HA -0.197 nan 4.420 nan 0.000 0.217 240 P C 0.929 178.435 177.300 0.343 0.000 1.148 240 P CA 1.414 64.654 63.100 0.233 0.000 0.828 240 P CB -0.000 31.749 31.700 0.082 0.000 0.783 241 T N -4.794 109.907 114.554 0.245 0.000 3.163 241 T HA -0.100 4.250 4.350 -0.000 0.000 0.260 241 T C 1.444 176.298 174.700 0.257 0.000 1.156 241 T CA 0.001 62.222 62.100 0.201 0.000 1.072 241 T CB -1.319 67.624 68.868 0.125 0.000 0.937 241 T HN -0.056 nan 8.240 nan 0.000 0.528 242 F N 2.892 122.968 119.950 0.209 0.000 2.184 242 F HA -0.074 4.453 4.527 -0.000 0.000 0.301 242 F C 2.412 178.279 175.800 0.111 0.000 1.076 242 F CA 0.481 58.585 58.000 0.173 0.000 1.295 242 F CB -0.898 38.256 39.000 0.257 0.000 1.026 242 F HN 0.319 nan 8.300 nan 0.000 0.494 243 A N 0.250 123.158 122.820 0.147 0.000 1.948 243 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 243 A C 2.325 179.880 177.584 -0.048 0.000 1.177 243 A CA 1.944 53.995 52.037 0.023 0.000 0.636 243 A CB -0.650 18.446 19.000 0.160 0.000 0.815 243 A HN 0.471 nan 8.150 nan 0.000 0.449 244 K N -0.632 119.769 120.400 0.001 0.000 2.097 244 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 244 K C 1.801 178.371 176.600 -0.050 0.000 1.050 244 K CA 1.354 57.637 56.287 -0.008 0.000 0.938 244 K CB -0.330 32.183 32.500 0.021 0.000 0.718 244 K HN 0.582 nan 8.250 nan 0.000 0.442 245 I N 1.082 121.589 120.570 -0.106 0.000 2.252 245 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 245 I C 2.278 178.307 176.117 -0.146 0.000 1.102 245 I CA 1.109 62.324 61.300 -0.140 0.000 1.385 245 I CB -0.282 37.614 38.000 -0.174 0.000 1.064 245 I HN 0.062 nan 8.210 nan 0.000 0.414 246 I N 1.320 121.687 120.570 -0.337 0.000 2.208 246 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 246 I C 3.122 179.175 176.117 -0.107 0.000 1.097 246 I CA 1.969 63.096 61.300 -0.290 0.000 1.363 246 I CB -0.785 36.959 38.000 -0.427 0.000 1.051 246 I HN 0.336 nan 8.210 nan 0.000 0.413 247 E N 0.690 120.846 120.200 -0.074 0.000 2.153 247 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 247 E C 2.165 178.780 176.600 0.025 0.000 0.988 247 E CA 1.486 57.876 56.400 -0.017 0.000 0.811 247 E CB -0.972 28.724 29.700 -0.005 0.000 0.746 247 E HN 0.703 nan 8.360 nan 0.000 0.466 248 S N -0.444 115.284 115.700 0.046 0.000 2.447 248 S HA 0.273 4.742 4.470 -0.000 0.000 0.233 248 S C 2.141 176.825 174.600 0.140 0.000 1.006 248 S CA 0.992 59.251 58.200 0.097 0.000 0.957 248 S CB -0.029 63.249 63.200 0.131 0.000 0.773 248 S HN 0.929 nan 8.310 nan 0.000 0.507 249 A N 0.484 123.388 122.820 0.141 0.000 2.345 249 A HA 0.308 4.627 4.320 -0.000 0.000 0.225 249 A C 1.137 178.850 177.584 0.215 0.000 1.243 249 A CA -0.404 51.763 52.037 0.217 0.000 0.875 249 A CB -0.071 19.026 19.000 0.162 0.000 0.929 249 A HN 0.434 nan 8.150 nan 0.000 0.502 250 Q N 0.000 119.863 119.800 0.106 0.000 2.315 250 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 250 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 250 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481