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 3huu_1_C DATA FIRST_RESID 19 DATA SEQUENCE KTLTIGLIQK SSAPEIRQNP FNSDVLNGIN QACNVRGYST RMTVSENSGD DATA SEQUENCE LYHEVKTMIQ SKSVDGFILL YSLKDDPIEH LLNEFKVPYL IVGKSLNYEN DATA SEQUENCE IIHIDNDNID AAYQLTQYLY HLGHRHILFL QESGHYAVTE DRSVGFKQYC DATA SEQUENCE DDVKISNDCV VIKSMNDLRD FIKQYXXXXX XMPSVIITSD VMLNMQLLNV DATA SEQUENCE LYEYQLRIPE DIQTATFNTS FLTENATPSQ TSVNINPDVL GFTAGNTIID DATA SEQUENCE VLRNXXXXFR EKLISTQIVE RVSTTKI 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.549 176.600 -0.084 0.000 0.988 19 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 19 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 20 T N 1.437 115.942 114.554 -0.082 0.000 3.400 20 T HA 0.676 5.026 4.350 0.000 0.000 0.362 20 T C 1.012 175.632 174.700 -0.133 0.000 1.823 20 T CA 0.379 62.421 62.100 -0.096 0.000 1.374 20 T CB -0.906 67.920 68.868 -0.069 0.000 1.130 20 T HN 1.558 nan 8.240 nan 0.000 0.744 21 L N 2.246 123.325 121.223 -0.240 0.000 4.718 21 L HA 0.454 4.794 4.340 0.000 0.000 0.248 21 L C 0.735 177.447 176.870 -0.263 0.000 1.569 21 L CA 0.318 54.867 54.840 -0.485 0.000 0.972 21 L CB -2.045 39.521 42.059 -0.823 0.000 1.444 21 L HN 0.621 nan 8.230 nan 0.000 0.429 22 T N 2.043 116.560 114.554 -0.061 0.000 2.861 22 T HA 0.775 5.125 4.350 0.000 0.000 0.287 22 T C -0.286 174.415 174.700 0.003 0.000 1.003 22 T CA -0.417 61.679 62.100 -0.007 0.000 0.977 22 T CB 2.020 70.850 68.868 -0.063 0.000 0.996 22 T HN 0.320 nan 8.240 nan 0.000 0.448 23 I N 2.681 123.262 120.570 0.017 0.000 2.336 23 I HA 0.421 4.591 4.170 0.000 0.000 0.292 23 I C 1.015 177.061 176.117 -0.119 0.000 0.991 23 I CA -0.582 60.678 61.300 -0.067 0.000 1.227 23 I CB 0.949 38.932 38.000 -0.028 0.000 1.366 23 I HN 0.762 nan 8.210 nan 0.000 0.466 24 G N 7.037 115.671 108.800 -0.275 0.000 2.353 24 G HA2 0.575 4.535 3.960 0.000 0.000 0.284 24 G HA3 0.575 4.535 3.960 0.000 0.000 0.284 24 G C -0.483 174.479 174.900 0.102 0.000 1.172 24 G CA -0.499 44.516 45.100 -0.142 0.000 0.854 24 G HN 0.516 nan 8.290 nan 0.000 0.485 25 L N 3.287 124.584 121.223 0.125 0.000 2.276 25 L HA 0.407 4.747 4.340 0.000 0.000 0.286 25 L C -0.187 176.782 176.870 0.165 0.000 1.024 25 L CA -0.557 54.363 54.840 0.134 0.000 0.826 25 L CB 1.519 43.622 42.059 0.073 0.000 1.211 25 L HN 0.350 nan 8.230 nan 0.000 0.422 26 I N 3.715 124.400 120.570 0.191 0.000 2.297 26 I HA 0.213 4.383 4.170 0.000 0.000 0.291 26 I C 0.086 176.349 176.117 0.243 0.000 1.033 26 I CA -0.294 61.117 61.300 0.184 0.000 1.253 26 I CB 0.854 38.934 38.000 0.135 0.000 1.396 26 I HN 0.627 nan 8.210 nan 0.000 0.476 27 Q N 5.648 125.554 119.800 0.177 0.000 2.227 27 Q HA 0.229 4.569 4.340 0.000 0.000 0.245 27 Q C 0.957 176.982 176.000 0.042 0.000 0.926 27 Q CA -0.827 55.068 55.803 0.154 0.000 0.895 27 Q CB 1.798 30.580 28.738 0.074 0.000 1.230 27 Q HN 0.561 nan 8.270 nan 0.000 0.450 28 K N -0.245 120.054 120.400 -0.168 0.000 2.147 28 K HA -0.056 4.264 4.320 0.000 0.000 0.205 28 K C 0.544 177.002 176.600 -0.237 0.000 1.049 28 K CA 1.101 57.071 56.287 -0.529 0.000 0.936 28 K CB 0.208 32.236 32.500 -0.786 0.000 0.722 28 K HN 0.307 nan 8.250 nan 0.000 0.446 29 S N -0.477 115.141 115.700 -0.137 0.000 2.556 29 S HA 0.138 4.608 4.470 0.000 0.000 0.280 29 S C -0.193 174.382 174.600 -0.041 0.000 1.141 29 S CA -0.412 57.741 58.200 -0.078 0.000 0.883 29 S CB 1.590 64.739 63.200 -0.086 0.000 1.103 29 S HN 0.309 nan 8.310 nan 0.000 0.453 30 S N 2.473 118.161 115.700 -0.021 0.000 2.593 30 S HA 0.444 4.914 4.470 0.000 0.000 0.217 30 S C 0.894 175.487 174.600 -0.012 0.000 0.966 30 S CA 0.224 58.419 58.200 -0.008 0.000 0.914 30 S CB -0.280 62.920 63.200 0.001 0.000 0.776 30 S HN 1.291 nan 8.310 nan 0.000 0.523 31 A N 3.032 125.840 122.820 -0.020 0.000 2.540 31 A HA 0.394 4.714 4.320 0.000 0.000 0.239 31 A C -0.848 176.726 177.584 -0.017 0.000 1.061 31 A CA -1.085 50.941 52.037 -0.019 0.000 0.758 31 A CB -0.190 18.795 19.000 -0.025 0.000 0.991 31 A HN 0.254 nan 8.150 nan 0.000 0.502 32 P HA -0.279 nan 4.420 nan 0.000 0.217 32 P C 1.441 178.734 177.300 -0.012 0.000 1.162 32 P CA 1.904 64.998 63.100 -0.010 0.000 0.901 32 P CB 0.067 31.761 31.700 -0.009 0.000 0.793 33 E N -0.657 119.533 120.200 -0.017 0.000 2.265 33 E HA -0.159 4.191 4.350 0.000 0.000 0.196 33 E C 1.643 178.228 176.600 -0.025 0.000 0.996 33 E CA 1.329 57.717 56.400 -0.020 0.000 0.832 33 E CB -0.796 28.888 29.700 -0.025 0.000 0.756 33 E HN 0.231 nan 8.360 nan 0.000 0.491 34 I N 1.535 122.087 120.570 -0.030 0.000 2.685 34 I HA -0.056 4.114 4.170 0.000 0.000 0.251 34 I C 2.791 178.905 176.117 -0.005 0.000 1.102 34 I CA 1.064 62.341 61.300 -0.038 0.000 1.442 34 I CB -0.943 37.016 38.000 -0.068 0.000 1.194 34 I HN 0.163 nan 8.210 nan 0.000 0.448 35 R N 1.366 121.864 120.500 -0.002 0.000 2.148 35 R HA -0.107 4.233 4.340 0.000 0.000 0.227 35 R C 1.648 177.958 176.300 0.017 0.000 1.103 35 R CA 1.162 57.269 56.100 0.012 0.000 0.983 35 R CB -0.593 29.710 30.300 0.004 0.000 0.874 35 R HN 0.383 nan 8.270 nan 0.000 0.451 36 Q N 0.767 120.575 119.800 0.012 0.000 2.444 36 Q HA 0.060 4.400 4.340 0.000 0.000 0.206 36 Q C -0.162 175.857 176.000 0.031 0.000 0.948 36 Q CA -0.227 55.585 55.803 0.014 0.000 0.946 36 Q CB 0.075 28.816 28.738 0.006 0.000 1.027 36 Q HN 0.285 nan 8.270 nan 0.000 0.513 37 N N 2.032 120.759 118.700 0.046 0.000 2.447 37 N HA -0.025 4.715 4.740 0.000 0.000 0.263 37 N C -1.710 173.863 175.510 0.105 0.000 1.226 37 N CA -1.150 51.946 53.050 0.078 0.000 0.906 37 N CB 1.079 39.622 38.487 0.095 0.000 1.060 37 N HN -0.002 nan 8.380 nan 0.000 0.468 38 P HA -0.162 nan 4.420 nan 0.000 0.223 38 P C 1.381 178.750 177.300 0.115 0.000 1.144 38 P CA 0.801 63.958 63.100 0.094 0.000 0.783 38 P CB -0.049 31.712 31.700 0.101 0.000 0.771 39 F N 2.259 122.224 119.950 0.025 0.000 2.126 39 F HA -0.186 4.341 4.527 0.000 0.000 0.299 39 F C 1.966 177.782 175.800 0.026 0.000 1.096 39 F CA 1.605 59.623 58.000 0.029 0.000 1.255 39 F CB -0.962 38.053 39.000 0.025 0.000 0.997 39 F HN -0.160 nan 8.300 nan 0.000 0.479 40 N N -0.174 118.530 118.700 0.007 0.000 2.084 40 N HA -0.212 4.528 4.740 0.000 0.000 0.190 40 N C 2.191 177.628 175.510 -0.121 0.000 1.030 40 N CA 1.575 54.570 53.050 -0.092 0.000 0.849 40 N CB -0.719 37.791 38.487 0.039 0.000 1.012 40 N HN 0.388 nan 8.380 nan 0.000 0.423 41 S N 1.194 116.858 115.700 -0.059 0.000 2.368 41 S HA -0.131 4.339 4.470 0.000 0.000 0.225 41 S C 1.330 175.884 174.600 -0.077 0.000 1.030 41 S CA 1.282 59.452 58.200 -0.051 0.000 0.999 41 S CB -0.106 63.080 63.200 -0.023 0.000 0.844 41 S HN 0.179 nan 8.310 nan 0.000 0.459 42 D N 0.720 121.060 120.400 -0.101 0.000 2.097 42 D HA -0.059 4.581 4.640 0.000 0.000 0.197 42 D C 2.120 178.328 176.300 -0.154 0.000 0.984 42 D CA 1.245 55.183 54.000 -0.102 0.000 0.826 42 D CB -0.942 39.816 40.800 -0.071 0.000 0.973 42 D HN 0.364 nan 8.370 nan 0.000 0.460 43 V N 1.161 120.891 119.914 -0.307 0.000 2.407 43 V HA -0.182 3.938 4.120 0.000 0.000 0.248 43 V C 2.280 178.286 176.094 -0.146 0.000 1.055 43 V CA 1.205 63.330 62.300 -0.292 0.000 1.049 43 V CB -0.289 31.208 31.823 -0.544 0.000 0.662 43 V HN 0.068 nan 8.190 nan 0.000 0.455 44 L N 1.268 122.414 121.223 -0.128 0.000 2.093 44 L HA -0.114 4.226 4.340 0.000 0.000 0.208 44 L C 2.168 179.020 176.870 -0.030 0.000 1.085 44 L CA 2.659 57.463 54.840 -0.061 0.000 0.755 44 L CB -1.295 40.735 42.059 -0.048 0.000 0.904 44 L HN 0.561 nan 8.230 nan 0.000 0.435 45 N N -0.284 118.395 118.700 -0.035 0.000 2.120 45 N HA -0.131 4.609 4.740 0.000 0.000 0.188 45 N C 1.919 177.441 175.510 0.019 0.000 1.024 45 N CA 1.702 54.744 53.050 -0.012 0.000 0.852 45 N CB -0.642 37.831 38.487 -0.025 0.000 1.003 45 N HN 0.419 nan 8.380 nan 0.000 0.424 46 G N 0.555 109.369 108.800 0.022 0.000 2.418 46 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 46 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 46 G C 1.622 176.617 174.900 0.158 0.000 1.158 46 G CA 0.839 46.002 45.100 0.105 0.000 0.771 46 G HN 0.379 nan 8.290 nan 0.000 0.545 47 I N 0.992 121.598 120.570 0.059 0.000 2.226 47 I HA -0.181 3.989 4.170 0.000 0.000 0.245 47 I C 2.479 178.618 176.117 0.036 0.000 1.100 47 I CA 0.867 62.181 61.300 0.024 0.000 1.374 47 I CB -0.227 37.769 38.000 -0.007 0.000 1.057 47 I HN 0.075 nan 8.210 nan 0.000 0.413 48 N N 0.695 119.421 118.700 0.042 0.000 2.166 48 N HA -0.198 4.542 4.740 0.000 0.000 0.186 48 N C 1.822 177.378 175.510 0.076 0.000 1.019 48 N CA 1.189 54.265 53.050 0.044 0.000 0.856 48 N CB -0.300 38.204 38.487 0.028 0.000 0.993 48 N HN 0.478 nan 8.380 nan 0.000 0.426 49 Q N 0.280 120.156 119.800 0.128 0.000 2.084 49 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 49 Q C 2.074 178.224 176.000 0.251 0.000 0.978 49 Q CA 1.653 57.575 55.803 0.200 0.000 0.844 49 Q CB -0.134 28.754 28.738 0.249 0.000 0.898 49 Q HN 0.406 nan 8.270 nan 0.000 0.426 50 A N 0.296 123.224 122.820 0.179 0.000 1.841 50 A HA -0.182 4.138 4.320 0.000 0.000 0.214 50 A C 2.376 179.933 177.584 -0.044 0.000 1.195 50 A CA 1.307 53.296 52.037 -0.081 0.000 0.611 50 A CB -1.055 17.738 19.000 -0.346 0.000 0.835 50 A HN 0.504 nan 8.150 nan 0.000 0.443 51 C N -0.063 119.223 119.300 -0.024 0.000 2.398 51 C HA -0.134 4.326 4.460 0.000 0.000 0.276 51 C C 2.714 177.750 174.990 0.077 0.000 1.222 51 C CA 1.252 60.284 59.018 0.023 0.000 1.746 51 C CB -1.584 26.184 27.740 0.046 0.000 2.039 51 C HN 0.646 nan 8.230 nan 0.000 0.470 52 N N 1.268 120.007 118.700 0.065 0.000 2.069 52 N HA -0.134 4.606 4.740 0.000 0.000 0.191 52 N C 1.811 177.358 175.510 0.062 0.000 1.031 52 N CA 1.977 55.063 53.050 0.061 0.000 0.852 52 N CB -0.891 37.627 38.487 0.051 0.000 1.018 52 N HN 0.580 nan 8.380 nan 0.000 0.423 53 V N -1.072 118.882 119.914 0.066 0.000 2.759 53 V HA -0.007 4.113 4.120 0.000 0.000 0.256 53 V C 1.370 177.497 176.094 0.056 0.000 1.080 53 V CA 1.353 63.689 62.300 0.061 0.000 1.101 53 V CB -0.425 31.445 31.823 0.079 0.000 0.698 53 V HN 0.159 nan 8.190 nan 0.000 0.477 54 R N 0.682 121.222 120.500 0.067 0.000 2.507 54 R HA 0.436 4.776 4.340 0.000 0.000 0.298 54 R C 1.365 177.786 176.300 0.202 0.000 0.999 54 R CA 0.426 56.584 56.100 0.097 0.000 1.082 54 R CB 0.529 30.852 30.300 0.039 0.000 1.246 54 R HN 0.677 nan 8.270 nan 0.000 0.553 55 G N 0.871 109.755 108.800 0.140 0.000 2.176 55 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 55 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 55 G C -0.538 174.387 174.900 0.042 0.000 1.024 55 G CA 0.152 45.300 45.100 0.080 0.000 0.755 55 G HN 0.278 nan 8.290 nan 0.000 0.507 56 Y N 0.533 120.815 120.300 -0.030 0.000 2.468 56 Y HA 0.661 5.211 4.550 0.000 0.000 0.342 56 Y C 0.817 176.696 175.900 -0.034 0.000 1.021 56 Y CA -0.428 57.650 58.100 -0.038 0.000 1.079 56 Y CB 2.108 40.540 38.460 -0.048 0.000 1.226 56 Y HN 0.433 nan 8.280 nan 0.000 0.460 57 S N 0.253 115.995 115.700 0.070 0.000 2.768 57 S HA 0.910 5.380 4.470 0.000 0.000 0.300 57 S C -0.277 174.348 174.600 0.041 0.000 1.122 57 S CA -0.355 57.865 58.200 0.034 0.000 0.995 57 S CB 1.792 64.986 63.200 -0.011 0.000 1.195 57 S HN 0.689 nan 8.310 nan 0.000 0.547 58 T N -1.917 112.646 114.554 0.016 0.000 2.838 58 T HA 0.738 5.088 4.350 0.000 0.000 0.292 58 T C -0.962 173.736 174.700 -0.005 0.000 1.113 58 T CA -1.001 61.103 62.100 0.007 0.000 1.008 58 T CB 1.634 70.509 68.868 0.012 0.000 1.259 58 T HN 0.915 nan 8.240 nan 0.000 0.520 59 R N 0.592 121.088 120.500 -0.006 0.000 2.548 59 R HA 0.632 4.972 4.340 0.000 0.000 0.280 59 R C -1.615 174.701 176.300 0.026 0.000 1.061 59 R CA -0.734 55.367 56.100 0.002 0.000 0.915 59 R CB 2.139 32.430 30.300 -0.015 0.000 1.210 59 R HN 0.836 nan 8.270 nan 0.000 0.442 60 M N 2.516 122.136 119.600 0.034 0.000 2.528 60 M HA 0.333 4.813 4.480 0.000 0.000 0.321 60 M C -0.117 176.216 176.300 0.056 0.000 1.153 60 M CA -0.715 54.615 55.300 0.051 0.000 0.951 60 M CB 2.273 34.896 32.600 0.037 0.000 1.705 60 M HN 0.802 nan 8.290 nan 0.000 0.451 61 T N 0.298 114.895 114.554 0.073 0.000 2.898 61 T HA 0.307 4.658 4.350 0.000 0.000 0.301 61 T C 0.630 175.354 174.700 0.040 0.000 1.049 61 T CA -0.668 61.469 62.100 0.061 0.000 1.095 61 T CB 0.579 69.487 68.868 0.067 0.000 0.976 61 T HN 0.616 nan 8.240 nan 0.000 0.539 62 V N -1.637 118.295 119.914 0.031 0.000 3.477 62 V HA 0.336 4.456 4.120 0.000 0.000 0.297 62 V C 0.676 176.781 176.094 0.017 0.000 1.433 62 V CA -0.584 61.728 62.300 0.021 0.000 1.052 62 V CB -0.380 31.453 31.823 0.018 0.000 0.895 62 V HN 0.801 nan 8.190 nan 0.000 0.438 63 S N 1.688 117.400 115.700 0.020 0.000 2.560 63 S HA 0.204 4.674 4.470 0.000 0.000 0.284 63 S C 0.886 175.489 174.600 0.006 0.000 1.327 63 S CA 0.107 58.317 58.200 0.018 0.000 1.055 63 S CB 1.068 64.284 63.200 0.025 0.000 0.868 63 S HN 0.657 nan 8.310 nan 0.000 0.506 64 E N 0.952 121.155 120.200 0.005 0.000 2.452 64 E HA 0.028 4.378 4.350 0.000 0.000 0.197 64 E C -0.089 176.506 176.600 -0.009 0.000 1.022 64 E CA 0.066 56.463 56.400 -0.005 0.000 0.890 64 E CB 0.227 29.925 29.700 -0.002 0.000 0.918 64 E HN 0.760 nan 8.360 nan 0.000 0.496 65 N N -2.212 116.489 118.700 0.001 0.000 2.357 65 N HA 0.163 4.903 4.740 0.000 0.000 0.284 65 N C 0.103 175.617 175.510 0.007 0.000 1.236 65 N CA -0.598 52.453 53.050 0.001 0.000 0.774 65 N CB 1.510 40.003 38.487 0.010 0.000 1.534 65 N HN -0.363 nan 8.380 nan 0.000 0.478 66 S N -0.310 115.390 115.700 0.001 0.000 2.383 66 S HA -0.087 4.383 4.470 0.000 0.000 0.229 66 S C 1.754 176.370 174.600 0.027 0.000 1.030 66 S CA 1.474 59.679 58.200 0.008 0.000 1.002 66 S CB -0.903 62.295 63.200 -0.003 0.000 0.829 66 S HN 0.778 nan 8.310 nan 0.000 0.467 67 G N 2.069 110.886 108.800 0.028 0.000 2.433 67 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 67 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 67 G C 1.031 176.000 174.900 0.115 0.000 1.186 67 G CA 1.058 46.187 45.100 0.049 0.000 0.779 67 G HN 0.395 nan 8.290 nan 0.000 0.543 68 D N 0.116 120.583 120.400 0.111 0.000 2.144 68 D HA -0.084 4.556 4.640 0.000 0.000 0.199 68 D C 2.390 178.747 176.300 0.096 0.000 0.984 68 D CA 0.486 54.563 54.000 0.129 0.000 0.834 68 D CB -0.284 40.564 40.800 0.080 0.000 0.955 68 D HN 0.235 nan 8.370 nan 0.000 0.465 69 L N 0.014 121.271 121.223 0.057 0.000 2.046 69 L HA -0.196 4.144 4.340 0.000 0.000 0.208 69 L C 2.264 179.132 176.870 -0.002 0.000 1.077 69 L CA 1.512 56.368 54.840 0.028 0.000 0.747 69 L CB -0.805 41.266 42.059 0.020 0.000 0.896 69 L HN 0.021 nan 8.230 nan 0.000 0.432 70 Y N -0.358 119.857 120.300 -0.142 0.000 2.097 70 Y HA -0.321 4.229 4.550 0.000 0.000 0.282 70 Y C 2.662 178.403 175.900 -0.265 0.000 1.152 70 Y CA 2.339 60.290 58.100 -0.248 0.000 1.136 70 Y CB -0.335 37.899 38.460 -0.376 0.000 0.975 70 Y HN 0.367 nan 8.280 nan 0.000 0.498 71 H N -0.332 118.814 119.070 0.128 0.000 2.524 71 H HA -0.069 4.487 4.556 0.000 0.000 0.282 71 H C 2.076 177.373 175.328 -0.052 0.000 1.016 71 H CA 1.377 57.443 56.048 0.030 0.000 1.270 71 H CB -0.138 29.686 29.762 0.104 0.000 1.394 71 H HN 0.619 nan 8.280 nan 0.000 0.568 72 E N 0.881 121.105 120.200 0.041 0.000 2.046 72 E HA -0.088 4.262 4.350 0.000 0.000 0.190 72 E C 2.130 178.700 176.600 -0.050 0.000 0.982 72 E CA 0.730 57.137 56.400 0.012 0.000 0.800 72 E CB 0.255 29.968 29.700 0.023 0.000 0.756 72 E HN 0.066 nan 8.360 nan 0.000 0.449 73 V N 1.749 121.582 119.914 -0.136 0.000 2.407 73 V HA -0.234 3.886 4.120 0.000 0.000 0.248 73 V C 2.515 178.427 176.094 -0.303 0.000 1.055 73 V CA 2.034 64.195 62.300 -0.233 0.000 1.049 73 V CB -0.507 31.076 31.823 -0.401 0.000 0.662 73 V HN 0.273 nan 8.190 nan 0.000 0.455 74 K N -0.166 120.003 120.400 -0.385 0.000 2.057 74 K HA -0.169 4.151 4.320 0.000 0.000 0.206 74 K C 2.147 178.599 176.600 -0.248 0.000 1.050 74 K CA 1.846 57.872 56.287 -0.434 0.000 0.935 74 K CB -0.223 32.025 32.500 -0.421 0.000 0.715 74 K HN 0.475 nan 8.250 nan 0.000 0.439 75 T N 1.332 115.815 114.554 -0.118 0.000 2.867 75 T HA -0.096 4.254 4.350 0.000 0.000 0.268 75 T C 1.762 176.439 174.700 -0.038 0.000 1.057 75 T CA 1.301 63.369 62.100 -0.054 0.000 1.136 75 T CB -0.045 68.817 68.868 -0.010 0.000 0.874 75 T HN 0.242 nan 8.240 nan 0.000 0.466 76 M N 0.224 119.815 119.600 -0.015 0.000 2.132 76 M HA 0.030 4.510 4.480 0.000 0.000 0.263 76 M C 2.148 178.481 176.300 0.055 0.000 1.065 76 M CA 1.551 56.883 55.300 0.054 0.000 1.122 76 M CB -0.470 32.237 32.600 0.179 0.000 1.365 76 M HN 0.229 nan 8.290 nan 0.000 0.411 77 I N -0.167 120.410 120.570 0.010 0.000 2.252 77 I HA -0.291 3.879 4.170 0.000 0.000 0.245 77 I C 2.318 178.399 176.117 -0.060 0.000 1.102 77 I CA 1.413 62.697 61.300 -0.027 0.000 1.385 77 I CB -0.467 37.381 38.000 -0.252 0.000 1.064 77 I HN 0.386 nan 8.210 nan 0.000 0.414 78 Q N 0.010 119.745 119.800 -0.109 0.000 2.230 78 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 78 Q C 2.151 178.152 176.000 0.002 0.000 0.963 78 Q CA 1.147 56.931 55.803 -0.032 0.000 0.866 78 Q CB 0.056 28.774 28.738 -0.034 0.000 0.931 78 Q HN 0.379 nan 8.270 nan 0.000 0.452 79 S N 0.413 116.109 115.700 -0.007 0.000 2.558 79 S HA 0.040 4.510 4.470 0.000 0.000 0.217 79 S C 0.021 174.621 174.600 0.001 0.000 0.975 79 S CA 0.039 58.239 58.200 0.001 0.000 0.912 79 S CB 0.175 63.374 63.200 -0.002 0.000 0.776 79 S HN 0.279 nan 8.310 nan 0.000 0.526 80 K N 1.179 121.582 120.400 0.004 0.000 3.148 80 K HA -0.146 4.174 4.320 0.000 0.000 0.267 80 K C 0.618 177.205 176.600 -0.022 0.000 0.996 80 K CA 0.686 56.972 56.287 -0.001 0.000 0.737 80 K CB -2.200 30.304 32.500 0.007 0.000 1.308 80 K HN 0.588 nan 8.250 nan 0.000 0.470 81 S N -1.595 114.088 115.700 -0.028 0.000 2.575 81 S HA 0.242 4.712 4.470 0.000 0.000 0.215 81 S C 0.575 175.123 174.600 -0.086 0.000 0.966 81 S CA -0.217 57.957 58.200 -0.043 0.000 0.911 81 S CB 0.596 63.781 63.200 -0.026 0.000 0.780 81 S HN 0.133 nan 8.310 nan 0.000 0.514 82 V N 1.173 121.011 119.914 -0.128 0.000 3.049 82 V HA 0.370 4.490 4.120 0.000 0.000 0.309 82 V C -0.473 175.502 176.094 -0.199 0.000 1.148 82 V CA -0.747 61.412 62.300 -0.235 0.000 0.990 82 V CB 2.357 33.863 31.823 -0.528 0.000 1.039 82 V HN 0.065 nan 8.190 nan 0.000 0.430 83 D N 1.430 121.734 120.400 -0.159 0.000 2.301 83 D HA 0.331 4.971 4.640 0.000 0.000 0.206 83 D C 0.645 176.895 176.300 -0.083 0.000 0.979 83 D CA 1.429 55.389 54.000 -0.067 0.000 0.874 83 D CB 0.977 41.797 40.800 0.033 0.000 0.968 83 D HN 0.775 nan 8.370 nan 0.000 0.510 84 G N -0.897 107.783 108.800 -0.201 0.000 2.623 84 G HA2 0.513 4.473 3.960 0.000 0.000 0.290 84 G HA3 0.513 4.473 3.960 0.000 0.000 0.290 84 G C -1.705 173.005 174.900 -0.317 0.000 1.437 84 G CA -0.776 44.246 45.100 -0.130 0.000 0.798 84 G HN -0.068 nan 8.290 nan 0.000 0.488 85 F N -0.636 119.351 119.950 0.062 0.000 2.577 85 F HA 0.700 5.228 4.527 0.000 0.000 0.318 85 F C 0.202 176.044 175.800 0.071 0.000 1.065 85 F CA -0.822 57.207 58.000 0.049 0.000 0.929 85 F CB 2.553 41.562 39.000 0.014 0.000 1.237 85 F HN 0.163 nan 8.300 nan 0.000 0.468 86 I N 3.220 123.947 120.570 0.261 0.000 2.389 86 I HA 0.280 4.450 4.170 0.000 0.000 0.288 86 I C -1.317 174.887 176.117 0.146 0.000 0.999 86 I CA -0.877 60.522 61.300 0.164 0.000 1.129 86 I CB 1.834 39.886 38.000 0.087 0.000 1.288 86 I HN 0.276 nan 8.210 nan 0.000 0.444 87 L N 7.532 128.811 121.223 0.094 0.000 2.260 87 L HA 0.328 4.668 4.340 0.000 0.000 0.289 87 L C 0.218 177.073 176.870 -0.026 0.000 1.057 87 L CA 0.148 54.957 54.840 -0.053 0.000 0.811 87 L CB 0.871 42.803 42.059 -0.210 0.000 1.184 87 L HN 0.529 nan 8.230 nan 0.000 0.429 88 L N 7.370 128.650 121.223 0.094 0.000 2.779 88 L HA 0.222 4.562 4.340 0.000 0.000 0.239 88 L C -0.901 176.172 176.870 0.339 0.000 1.245 88 L CA -0.295 54.676 54.840 0.218 0.000 1.064 88 L CB -1.064 41.138 42.059 0.238 0.000 1.350 88 L HN 0.705 nan 8.230 nan 0.000 0.455 89 Y N -4.332 116.050 120.300 0.137 0.000 2.810 89 Y HA 0.538 5.088 4.550 0.000 0.000 0.355 89 Y C -1.183 174.805 175.900 0.146 0.000 1.211 89 Y CA -1.384 56.784 58.100 0.114 0.000 1.112 89 Y CB 0.880 39.374 38.460 0.057 0.000 1.383 89 Y HN -0.234 nan 8.280 nan 0.000 0.458 90 S N 1.614 117.466 115.700 0.254 0.000 2.557 90 S HA 0.792 5.262 4.470 0.000 0.000 0.291 90 S C -2.332 172.477 174.600 0.348 0.000 1.116 90 S CA -0.503 57.779 58.200 0.137 0.000 0.992 90 S CB 1.328 64.574 63.200 0.077 0.000 1.028 90 S HN 1.041 nan 8.310 nan 0.000 0.484 91 L N 4.038 125.407 121.223 0.244 0.000 2.438 91 L HA 0.668 5.008 4.340 0.000 0.000 0.270 91 L C -0.729 176.170 176.870 0.049 0.000 0.972 91 L CA -0.517 54.396 54.840 0.122 0.000 0.831 91 L CB 1.746 43.872 42.059 0.111 0.000 1.273 91 L HN 0.675 nan 8.230 nan 0.000 0.405 92 K N 3.892 124.302 120.400 0.018 0.000 2.484 92 K HA 0.145 4.465 4.320 0.000 0.000 0.280 92 K C -0.143 176.469 176.600 0.020 0.000 1.013 92 K CA 0.943 57.237 56.287 0.012 0.000 1.029 92 K CB 0.062 32.565 32.500 0.005 0.000 0.902 92 K HN 0.679 nan 8.250 nan 0.000 0.481 93 D N 2.142 122.551 120.400 0.016 0.000 2.723 93 D HA -0.224 4.416 4.640 0.000 0.000 0.236 93 D C -0.919 175.421 176.300 0.067 0.000 1.138 93 D CA 1.009 55.048 54.000 0.065 0.000 0.676 93 D CB -0.826 40.029 40.800 0.092 0.000 1.069 93 D HN 0.716 nan 8.370 nan 0.000 0.430 94 D N -0.038 120.358 120.400 -0.006 0.000 2.343 94 D HA 0.154 4.794 4.640 0.000 0.000 0.255 94 D C -1.377 174.942 176.300 0.032 0.000 1.187 94 D CA -1.786 52.237 54.000 0.040 0.000 0.875 94 D CB 1.221 42.073 40.800 0.086 0.000 1.136 94 D HN -0.044 nan 8.370 nan 0.000 0.469 95 P HA -0.168 nan 4.420 nan 0.000 0.216 95 P C 1.518 178.977 177.300 0.265 0.000 1.150 95 P CA 0.669 63.931 63.100 0.269 0.000 0.843 95 P CB 0.178 31.954 31.700 0.127 0.000 0.787 96 I N -0.054 120.603 120.570 0.145 0.000 2.208 96 I HA -0.221 3.949 4.170 0.000 0.000 0.245 96 I C 2.066 178.068 176.117 -0.193 0.000 1.097 96 I CA 1.706 62.993 61.300 -0.021 0.000 1.363 96 I CB -1.485 36.496 38.000 -0.031 0.000 1.051 96 I HN 0.165 nan 8.210 nan 0.000 0.413 97 E N -0.298 119.777 120.200 -0.209 0.000 2.150 97 E HA -0.206 4.144 4.350 0.000 0.000 0.193 97 E C 2.104 178.553 176.600 -0.252 0.000 0.985 97 E CA 0.965 57.164 56.400 -0.334 0.000 0.814 97 E CB -0.182 29.415 29.700 -0.172 0.000 0.752 97 E HN 0.655 nan 8.360 nan 0.000 0.466 98 H N 0.294 119.406 119.070 0.070 0.000 2.357 98 H HA -0.117 4.439 4.556 0.000 0.000 0.301 98 H C 2.165 177.531 175.328 0.062 0.000 1.082 98 H CA 1.029 57.165 56.048 0.147 0.000 1.342 98 H CB 0.067 29.961 29.762 0.219 0.000 1.389 98 H HN 0.045 nan 8.280 nan 0.000 0.511 99 L N 0.727 122.055 121.223 0.175 0.000 1.989 99 L HA -0.171 4.169 4.340 0.000 0.000 0.211 99 L C 1.894 178.756 176.870 -0.014 0.000 1.071 99 L CA 1.516 56.399 54.840 0.072 0.000 0.749 99 L CB -0.536 41.389 42.059 -0.225 0.000 0.890 99 L HN 0.246 nan 8.230 nan 0.000 0.431 100 L N -0.311 120.775 121.223 -0.228 0.000 2.083 100 L HA -0.216 4.124 4.340 0.000 0.000 0.209 100 L C 2.353 179.189 176.870 -0.057 0.000 1.083 100 L CA 1.391 56.072 54.840 -0.264 0.000 0.752 100 L CB -0.851 40.795 42.059 -0.689 0.000 0.899 100 L HN 0.436 nan 8.230 nan 0.000 0.433 101 N N -0.521 118.101 118.700 -0.129 0.000 2.250 101 N HA -0.126 4.614 4.740 0.000 0.000 0.181 101 N C 1.725 177.245 175.510 0.016 0.000 1.017 101 N CA 0.777 53.756 53.050 -0.119 0.000 0.866 101 N CB 0.050 38.205 38.487 -0.553 0.000 0.985 101 N HN 0.325 nan 8.380 nan 0.000 0.429 102 E N 0.400 120.651 120.200 0.084 0.000 2.118 102 E HA -0.104 4.246 4.350 0.000 0.000 0.195 102 E C 1.002 177.582 176.600 -0.033 0.000 0.992 102 E CA 0.871 57.310 56.400 0.064 0.000 0.804 102 E CB -0.210 29.568 29.700 0.130 0.000 0.741 102 E HN 0.357 nan 8.360 nan 0.000 0.458 103 F N 0.621 120.567 119.950 -0.006 0.000 2.693 103 F HA 0.136 4.663 4.527 0.000 0.000 0.303 103 F C 0.497 176.311 175.800 0.024 0.000 1.097 103 F CA -0.137 57.867 58.000 0.007 0.000 1.330 103 F CB 0.338 39.334 39.000 -0.006 0.000 1.067 103 F HN -0.281 nan 8.300 nan 0.000 0.565 104 K N 0.642 121.133 120.400 0.152 0.000 3.156 104 K HA -0.185 4.135 4.320 0.000 0.000 0.266 104 K C -0.353 176.339 176.600 0.153 0.000 0.966 104 K CA 0.279 56.637 56.287 0.118 0.000 0.719 104 K CB -1.930 30.614 32.500 0.073 0.000 1.333 104 K HN 0.205 nan 8.250 nan 0.000 0.468 105 V N 0.717 120.750 119.914 0.197 0.000 2.439 105 V HA 0.406 4.526 4.120 0.000 0.000 0.282 105 V C -1.998 174.262 176.094 0.276 0.000 1.039 105 V CA -2.039 60.400 62.300 0.231 0.000 0.913 105 V CB 1.295 33.287 31.823 0.282 0.000 0.983 105 V HN 0.111 nan 8.190 nan 0.000 0.460 106 P HA 0.336 nan 4.420 nan 0.000 0.268 106 P C -1.644 175.835 177.300 0.299 0.000 1.204 106 P CA 0.454 63.655 63.100 0.168 0.000 0.768 106 P CB 0.084 31.833 31.700 0.083 0.000 0.842 107 Y N 2.328 122.666 120.300 0.063 0.000 2.677 107 Y HA 0.700 5.250 4.550 0.000 0.000 0.334 107 Y C -2.097 173.820 175.900 0.027 0.000 1.196 107 Y CA -1.453 56.692 58.100 0.074 0.000 1.059 107 Y CB 0.884 39.389 38.460 0.076 0.000 1.315 107 Y HN 0.286 nan 8.280 nan 0.000 0.455 108 L N 1.375 122.674 121.223 0.127 0.000 2.403 108 L HA 0.768 5.109 4.340 0.000 0.000 0.253 108 L C -1.596 175.362 176.870 0.145 0.000 1.045 108 L CA -1.557 53.287 54.840 0.007 0.000 0.845 108 L CB 1.604 43.656 42.059 -0.012 0.000 1.447 108 L HN 0.873 nan 8.230 nan 0.000 0.411 109 I N 0.878 121.511 120.570 0.106 0.000 2.509 109 I HA 0.493 4.663 4.170 0.000 0.000 0.293 109 I C -0.479 175.705 176.117 0.111 0.000 1.020 109 I CA -1.061 60.302 61.300 0.106 0.000 1.088 109 I CB 2.387 40.443 38.000 0.094 0.000 1.267 109 I HN 0.283 nan 8.210 nan 0.000 0.430 110 V N 5.434 125.408 119.914 0.100 0.000 2.270 110 V HA 0.777 4.897 4.120 0.000 0.000 0.263 110 V C 0.557 176.744 176.094 0.155 0.000 1.066 110 V CA 0.178 62.563 62.300 0.142 0.000 0.857 110 V CB -0.191 31.737 31.823 0.174 0.000 1.099 110 V HN 1.103 nan 8.190 nan 0.000 0.476 111 G N 4.176 113.068 108.800 0.153 0.000 2.340 111 G HA2 0.076 4.036 3.960 0.000 0.000 0.282 111 G HA3 0.076 4.036 3.960 0.000 0.000 0.282 111 G C -1.074 173.915 174.900 0.149 0.000 1.312 111 G CA -0.891 44.289 45.100 0.134 0.000 0.942 111 G HN 0.571 nan 8.290 nan 0.000 0.495 112 K N 0.256 120.710 120.400 0.090 0.000 2.205 112 K HA 0.569 4.889 4.320 0.000 0.000 0.279 112 K C 0.102 176.626 176.600 -0.127 0.000 1.027 112 K CA -0.040 56.255 56.287 0.014 0.000 0.932 112 K CB 1.072 33.585 32.500 0.021 0.000 1.032 112 K HN 0.520 nan 8.250 nan 0.000 0.466 113 S N 4.571 120.018 115.700 -0.423 0.000 2.422 113 S HA 0.224 4.694 4.470 0.000 0.000 0.283 113 S C 0.663 175.156 174.600 -0.179 0.000 1.163 113 S CA -0.557 57.455 58.200 -0.313 0.000 1.054 113 S CB 0.052 62.954 63.200 -0.496 0.000 0.967 113 S HN 0.654 nan 8.310 nan 0.000 0.499 114 L N 4.512 125.691 121.223 -0.073 0.000 2.701 114 L HA 0.314 4.654 4.340 0.000 0.000 0.238 114 L C 1.522 178.369 176.870 -0.038 0.000 1.106 114 L CA -0.074 54.736 54.840 -0.049 0.000 0.898 114 L CB -0.024 42.020 42.059 -0.025 0.000 1.188 114 L HN 0.504 nan 8.230 nan 0.000 0.508 115 N N -1.020 117.678 118.700 -0.003 0.000 2.463 115 N HA 0.102 4.842 4.740 0.000 0.000 0.183 115 N C -0.280 175.133 175.510 -0.162 0.000 1.064 115 N CA 0.539 53.563 53.050 -0.043 0.000 0.879 115 N CB 0.796 39.294 38.487 0.018 0.000 1.148 115 N HN 0.102 nan 8.380 nan 0.000 0.451 116 Y N 1.270 121.567 120.300 -0.004 0.000 2.570 116 Y HA 0.350 4.900 4.550 0.000 0.000 0.345 116 Y C 0.132 176.025 175.900 -0.012 0.000 1.014 116 Y CA -0.985 57.125 58.100 0.017 0.000 1.063 116 Y CB 1.471 39.967 38.460 0.059 0.000 1.272 116 Y HN -0.204 nan 8.280 nan 0.000 0.477 117 E N 0.143 120.427 120.200 0.139 0.000 2.280 117 E HA 0.287 4.637 4.350 0.000 0.000 0.264 117 E C -0.535 176.106 176.600 0.068 0.000 1.064 117 E CA -0.615 55.826 56.400 0.069 0.000 0.900 117 E CB 0.467 30.194 29.700 0.045 0.000 1.123 117 E HN 0.685 nan 8.360 nan 0.000 0.418 118 N N -0.105 118.618 118.700 0.038 0.000 2.741 118 N HA -0.167 4.573 4.740 0.000 0.000 0.251 118 N C -0.850 174.648 175.510 -0.020 0.000 1.112 118 N CA -0.079 52.981 53.050 0.017 0.000 0.750 118 N CB -0.632 37.865 38.487 0.016 0.000 1.119 118 N HN 0.305 nan 8.380 nan 0.000 0.561 119 I N 1.806 122.364 120.570 -0.020 0.000 2.321 119 I HA 0.314 4.484 4.170 0.000 0.000 0.291 119 I C 0.949 177.075 176.117 0.015 0.000 0.998 119 I CA -0.635 60.600 61.300 -0.108 0.000 1.227 119 I CB 0.956 38.867 38.000 -0.150 0.000 1.368 119 I HN 0.057 nan 8.210 nan 0.000 0.466 120 I N 7.347 127.898 120.570 -0.031 0.000 2.556 120 I HA 0.048 4.218 4.170 0.000 0.000 0.284 120 I C 0.263 176.452 176.117 0.121 0.000 1.114 120 I CA 0.195 61.517 61.300 0.037 0.000 1.418 120 I CB 0.182 38.155 38.000 -0.045 0.000 1.394 120 I HN 0.567 nan 8.210 nan 0.000 0.552 121 H N 5.955 125.006 119.070 -0.032 0.000 2.806 121 H HA 0.601 5.157 4.556 0.000 0.000 0.367 121 H C -1.378 173.954 175.328 0.007 0.000 1.136 121 H CA -1.197 54.846 56.048 -0.007 0.000 1.178 121 H CB 1.434 31.200 29.762 0.007 0.000 1.718 121 H HN 0.392 nan 8.280 nan 0.000 0.540 122 I N 2.686 123.281 120.570 0.042 0.000 2.406 122 I HA 0.300 4.470 4.170 0.000 0.000 0.290 122 I C -0.512 175.653 176.117 0.079 0.000 0.999 122 I CA -0.027 61.278 61.300 0.007 0.000 1.124 122 I CB 1.674 39.683 38.000 0.015 0.000 1.289 122 I HN 0.597 nan 8.210 nan 0.000 0.441 123 D N 4.248 124.689 120.400 0.069 0.000 2.759 123 D HA 0.413 5.053 4.640 0.000 0.000 0.321 123 D C -1.439 174.916 176.300 0.092 0.000 1.267 123 D CA -0.508 53.559 54.000 0.110 0.000 0.933 123 D CB 1.679 42.565 40.800 0.143 0.000 1.431 123 D HN 0.301 nan 8.370 nan 0.000 0.504 124 N N 0.499 119.260 118.700 0.102 0.000 2.404 124 N HA 0.203 4.943 4.740 0.000 0.000 0.297 124 N C -1.238 174.323 175.510 0.086 0.000 1.163 124 N CA -0.433 52.674 53.050 0.094 0.000 0.864 124 N CB 1.512 40.067 38.487 0.113 0.000 1.247 124 N HN 0.369 nan 8.380 nan 0.000 0.510 125 D N 1.075 121.523 120.400 0.079 0.000 2.453 125 D HA 0.109 4.749 4.640 0.000 0.000 0.223 125 D C 0.425 176.778 176.300 0.088 0.000 1.183 125 D CA -0.132 53.911 54.000 0.073 0.000 0.933 125 D CB 0.079 40.913 40.800 0.058 0.000 1.038 125 D HN 0.301 nan 8.370 nan 0.000 0.513 126 N N 3.300 122.047 118.700 0.077 0.000 2.309 126 N HA -0.088 4.652 4.740 0.000 0.000 0.182 126 N C 1.831 177.395 175.510 0.091 0.000 1.018 126 N CA 0.448 53.541 53.050 0.072 0.000 0.876 126 N CB 0.452 38.940 38.487 0.002 0.000 0.972 126 N HN 0.578 nan 8.380 nan 0.000 0.434 127 I N 1.309 121.925 120.570 0.077 0.000 2.179 127 I HA -0.245 3.925 4.170 0.000 0.000 0.242 127 I C 1.558 177.764 176.117 0.147 0.000 1.088 127 I CA 1.187 62.541 61.300 0.090 0.000 1.357 127 I CB -0.181 37.850 38.000 0.051 0.000 1.051 127 I HN -0.045 nan 8.210 nan 0.000 0.409 128 D N 1.076 121.544 120.400 0.113 0.000 2.144 128 D HA -0.128 4.512 4.640 0.000 0.000 0.199 128 D C 2.232 178.661 176.300 0.215 0.000 0.984 128 D CA 1.480 55.557 54.000 0.127 0.000 0.834 128 D CB -0.218 40.621 40.800 0.065 0.000 0.955 128 D HN 0.331 nan 8.370 nan 0.000 0.465 129 A N 0.987 123.936 122.820 0.215 0.000 1.902 129 A HA -0.051 4.269 4.320 0.000 0.000 0.217 129 A C 2.291 180.100 177.584 0.376 0.000 1.181 129 A CA 2.200 54.399 52.037 0.270 0.000 0.623 129 A CB -0.653 18.534 19.000 0.312 0.000 0.818 129 A HN 0.242 nan 8.150 nan 0.000 0.443 130 A N -1.974 121.117 122.820 0.451 0.000 1.968 130 A HA -0.009 4.311 4.320 0.000 0.000 0.217 130 A C 2.089 179.890 177.584 0.361 0.000 1.169 130 A CA 1.427 53.790 52.037 0.543 0.000 0.638 130 A CB -0.693 18.565 19.000 0.429 0.000 0.812 130 A HN 0.656 nan 8.150 nan 0.000 0.446 131 Y N 0.511 120.918 120.300 0.179 0.000 2.114 131 Y HA -0.251 4.300 4.550 0.000 0.000 0.284 131 Y C 2.663 178.577 175.900 0.024 0.000 1.143 131 Y CA 2.290 60.461 58.100 0.119 0.000 1.135 131 Y CB -0.118 38.416 38.460 0.125 0.000 0.980 131 Y HN 0.292 nan 8.280 nan 0.000 0.499 132 Q N -0.200 119.755 119.800 0.258 0.000 2.096 132 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 132 Q C 2.321 178.345 176.000 0.039 0.000 0.982 132 Q CA 1.657 57.539 55.803 0.131 0.000 0.850 132 Q CB -0.878 27.944 28.738 0.139 0.000 0.901 132 Q HN 0.523 nan 8.270 nan 0.000 0.422 133 L N 0.658 121.913 121.223 0.054 0.000 2.027 133 L HA -0.116 4.224 4.340 0.000 0.000 0.206 133 L C 2.054 178.960 176.870 0.060 0.000 1.074 133 L CA 2.001 56.860 54.840 0.031 0.000 0.745 133 L CB -0.954 41.062 42.059 -0.073 0.000 0.898 133 L HN 0.116 nan 8.230 nan 0.000 0.433 134 T N -0.867 113.680 114.554 -0.010 0.000 2.788 134 T HA -0.254 4.096 4.350 0.000 0.000 0.268 134 T C 1.745 176.158 174.700 -0.478 0.000 1.044 134 T CA 1.656 63.697 62.100 -0.098 0.000 1.139 134 T CB -0.222 68.614 68.868 -0.052 0.000 0.867 134 T HN 0.517 nan 8.240 nan 0.000 0.454 135 Q N -0.254 119.049 119.800 -0.829 0.000 2.084 135 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 135 Q C 2.147 178.066 176.000 -0.134 0.000 0.978 135 Q CA 1.297 56.590 55.803 -0.849 0.000 0.844 135 Q CB -0.324 28.073 28.738 -0.569 0.000 0.898 135 Q HN 0.670 nan 8.270 nan 0.000 0.426 136 Y N 0.925 121.157 120.300 -0.114 0.000 2.128 136 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 136 Y C 1.650 177.618 175.900 0.114 0.000 1.154 136 Y CA 1.867 59.982 58.100 0.025 0.000 1.149 136 Y CB -0.244 38.215 38.460 -0.001 0.000 0.976 136 Y HN 0.127 nan 8.280 nan 0.000 0.505 137 L N -1.362 119.853 121.223 -0.013 0.000 2.109 137 L HA -0.194 4.146 4.340 0.000 0.000 0.207 137 L C 2.288 179.233 176.870 0.125 0.000 1.086 137 L CA 1.468 56.322 54.840 0.023 0.000 0.760 137 L CB -0.939 41.175 42.059 0.091 0.000 0.910 137 L HN 0.272 nan 8.230 nan 0.000 0.437 138 Y N 0.537 120.838 120.300 0.002 0.000 2.165 138 Y HA -0.354 4.196 4.550 0.000 0.000 0.286 138 Y C 2.868 178.785 175.900 0.028 0.000 1.155 138 Y CA 2.116 60.256 58.100 0.068 0.000 1.164 138 Y CB -0.309 38.250 38.460 0.165 0.000 0.978 138 Y HN 0.217 nan 8.280 nan 0.000 0.513 139 H N -0.058 119.038 119.070 0.044 0.000 2.456 139 H HA -0.112 4.444 4.556 0.000 0.000 0.296 139 H C 1.709 176.927 175.328 -0.184 0.000 1.079 139 H CA 1.996 58.010 56.048 -0.056 0.000 1.322 139 H CB -0.387 29.352 29.762 -0.039 0.000 1.388 139 H HN 0.428 nan 8.280 nan 0.000 0.538 140 L N -1.275 119.750 121.223 -0.331 0.000 2.478 140 L HA 0.126 4.466 4.340 0.000 0.000 0.223 140 L C 1.683 178.284 176.870 -0.447 0.000 1.140 140 L CA 0.791 55.389 54.840 -0.403 0.000 0.842 140 L CB -0.006 41.884 42.059 -0.282 0.000 0.953 140 L HN 0.656 nan 8.230 nan 0.000 0.452 141 G N -1.510 107.034 108.800 -0.426 0.000 2.175 141 G HA2 -0.180 3.780 3.960 0.000 0.000 0.182 141 G HA3 -0.180 3.780 3.960 0.000 0.000 0.182 141 G C 0.097 174.746 174.900 -0.419 0.000 1.003 141 G CA -0.648 44.192 45.100 -0.434 0.000 0.666 141 G HN 0.330 nan 8.290 nan 0.000 0.506 142 H N 0.562 119.511 119.070 -0.202 0.000 2.722 142 H HA 0.448 5.004 4.556 0.000 0.000 0.328 142 H C 1.222 176.472 175.328 -0.130 0.000 1.067 142 H CA 0.194 56.174 56.048 -0.113 0.000 1.447 142 H CB 1.211 30.961 29.762 -0.020 0.000 1.469 142 H HN 0.146 nan 8.280 nan 0.000 0.544 143 R N 1.272 121.729 120.500 -0.072 0.000 2.470 143 R HA 0.041 4.381 4.340 0.000 0.000 0.210 143 R C -0.084 176.093 176.300 -0.205 0.000 0.873 143 R CA 0.195 56.175 56.100 -0.200 0.000 1.015 143 R CB 0.603 30.630 30.300 -0.455 0.000 1.348 143 R HN 0.590 nan 8.270 nan 0.000 0.650 144 H N 1.389 120.562 119.070 0.173 0.000 2.741 144 H HA 0.397 4.953 4.556 0.000 0.000 0.261 144 H C -0.059 175.386 175.328 0.195 0.000 1.365 144 H CA -0.226 55.923 56.048 0.168 0.000 1.266 144 H CB 0.209 30.045 29.762 0.123 0.000 1.485 144 H HN -0.039 nan 8.280 nan 0.000 0.529 145 I N 3.402 124.167 120.570 0.326 0.000 2.377 145 I HA 0.122 4.292 4.170 0.000 0.000 0.293 145 I C -0.144 176.193 176.117 0.366 0.000 0.987 145 I CA -0.939 60.559 61.300 0.331 0.000 1.185 145 I CB 1.993 40.263 38.000 0.451 0.000 1.341 145 I HN 0.176 nan 8.210 nan 0.000 0.455 146 L N 7.163 128.515 121.223 0.215 0.000 2.296 146 L HA 0.510 4.850 4.340 0.000 0.000 0.286 146 L C -1.329 175.545 176.870 0.006 0.000 1.023 146 L CA -0.043 54.905 54.840 0.180 0.000 0.812 146 L CB 1.122 43.299 42.059 0.197 0.000 1.223 146 L HN 0.411 nan 8.230 nan 0.000 0.421 147 F N 6.008 125.794 119.950 -0.273 0.000 2.388 147 F HA 0.549 5.076 4.527 0.000 0.000 0.358 147 F C -0.930 174.736 175.800 -0.223 0.000 1.122 147 F CA -0.592 57.127 58.000 -0.469 0.000 1.056 147 F CB 0.881 39.286 39.000 -0.993 0.000 1.155 147 F HN 0.339 nan 8.300 nan 0.000 0.461 148 L N 6.298 127.202 121.223 -0.531 0.000 2.264 148 L HA 0.412 4.752 4.340 0.000 0.000 0.289 148 L C -0.268 176.355 176.870 -0.412 0.000 1.044 148 L CA -0.501 54.126 54.840 -0.355 0.000 0.807 148 L CB 1.379 43.280 42.059 -0.262 0.000 1.192 148 L HN 0.581 nan 8.230 nan 0.000 0.425 149 Q N 3.247 122.949 119.800 -0.164 0.000 2.256 149 Q HA 0.233 4.573 4.340 0.000 0.000 0.257 149 Q C -0.543 175.420 176.000 -0.063 0.000 0.936 149 Q CA -0.670 55.105 55.803 -0.046 0.000 0.903 149 Q CB 1.975 30.774 28.738 0.102 0.000 1.263 149 Q HN 0.612 nan 8.270 nan 0.000 0.440 150 E N 1.346 121.516 120.200 -0.051 0.000 2.366 150 E HA 0.234 4.584 4.350 0.000 0.000 0.266 150 E C -0.460 176.140 176.600 0.001 0.000 1.051 150 E CA -0.537 55.839 56.400 -0.040 0.000 0.884 150 E CB 0.876 30.546 29.700 -0.050 0.000 1.006 150 E HN 0.548 nan 8.360 nan 0.000 0.417 151 S N 1.648 117.348 115.700 -0.000 0.000 2.587 151 S HA 0.498 4.968 4.470 0.000 0.000 0.260 151 S C 0.721 175.345 174.600 0.039 0.000 1.353 151 S CA -0.098 58.113 58.200 0.018 0.000 0.995 151 S CB 0.533 63.737 63.200 0.006 0.000 0.912 151 S HN 1.317 nan 8.310 nan 0.000 0.568 152 G N 0.515 109.306 108.800 -0.015 0.000 2.650 152 G HA2 0.017 3.977 3.960 0.000 0.000 0.686 152 G HA3 0.017 3.977 3.960 0.000 0.000 0.686 152 G C -0.557 174.246 174.900 -0.163 0.000 1.205 152 G CA -0.438 44.550 45.100 -0.187 0.000 0.781 152 G HN 1.110 nan 8.290 nan 0.000 0.648 153 H N 0.332 119.280 119.070 -0.203 0.000 2.577 153 H HA 0.307 4.863 4.556 0.000 0.000 0.306 153 H C 0.256 175.459 175.328 -0.208 0.000 1.109 153 H CA -0.502 55.449 56.048 -0.161 0.000 1.063 153 H CB -0.545 29.124 29.762 -0.156 0.000 1.535 153 H HN 0.461 nan 8.280 nan 0.000 0.532 154 Y N 0.708 121.019 120.300 0.017 0.000 2.425 154 Y HA 0.164 4.714 4.550 0.000 0.000 0.331 154 Y C 1.794 177.716 175.900 0.036 0.000 1.157 154 Y CA 0.100 58.219 58.100 0.031 0.000 1.372 154 Y CB 0.934 39.390 38.460 -0.007 0.000 1.253 154 Y HN 0.293 nan 8.280 nan 0.000 0.536 155 A N 2.789 125.717 122.820 0.180 0.000 1.892 155 A HA -0.228 4.092 4.320 0.000 0.000 0.218 155 A C 2.291 179.918 177.584 0.071 0.000 1.188 155 A CA 2.237 54.336 52.037 0.102 0.000 0.631 155 A CB -1.137 17.917 19.000 0.089 0.000 0.822 155 A HN 0.751 nan 8.150 nan 0.000 0.447 156 V N -0.254 119.700 119.914 0.066 0.000 2.287 156 V HA -0.237 3.883 4.120 0.000 0.000 0.248 156 V C 2.515 178.581 176.094 -0.046 0.000 1.053 156 V CA 3.165 65.455 62.300 -0.016 0.000 1.027 156 V CB -0.945 30.828 31.823 -0.083 0.000 0.646 156 V HN 0.653 nan 8.190 nan 0.000 0.447 157 T N -0.193 114.361 114.554 0.000 0.000 2.777 157 T HA -0.127 4.223 4.350 0.000 0.000 0.266 157 T C 1.805 176.529 174.700 0.040 0.000 1.040 157 T CA 1.543 63.648 62.100 0.009 0.000 1.141 157 T CB -0.267 68.635 68.868 0.056 0.000 0.868 157 T HN 0.566 nan 8.240 nan 0.000 0.444 158 E N 1.361 121.589 120.200 0.048 0.000 2.072 158 E HA -0.129 4.221 4.350 0.000 0.000 0.191 158 E C 2.066 178.673 176.600 0.011 0.000 0.985 158 E CA 1.067 57.490 56.400 0.039 0.000 0.801 158 E CB -0.347 29.379 29.700 0.043 0.000 0.750 158 E HN 0.441 nan 8.360 nan 0.000 0.452 159 D N 0.549 120.952 120.400 0.006 0.000 2.123 159 D HA -0.123 4.517 4.640 0.000 0.000 0.196 159 D C 2.088 178.377 176.300 -0.018 0.000 0.992 159 D CA 0.945 54.946 54.000 0.000 0.000 0.833 159 D CB -0.203 40.601 40.800 0.007 0.000 0.954 159 D HN 0.095 nan 8.370 nan 0.000 0.455 160 R N 0.392 120.853 120.500 -0.064 0.000 2.075 160 R HA -0.073 4.267 4.340 0.000 0.000 0.232 160 R C 2.463 178.665 176.300 -0.164 0.000 1.126 160 R CA 1.439 57.480 56.100 -0.098 0.000 0.963 160 R CB -0.295 29.818 30.300 -0.311 0.000 0.858 160 R HN 0.223 nan 8.270 nan 0.000 0.435 161 S N 0.351 115.938 115.700 -0.189 0.000 2.383 161 S HA -0.086 4.384 4.470 0.000 0.000 0.227 161 S C 2.141 176.635 174.600 -0.176 0.000 1.026 161 S CA 1.158 59.111 58.200 -0.412 0.000 0.981 161 S CB -0.467 62.673 63.200 -0.101 0.000 0.818 161 S HN 0.054 nan 8.310 nan 0.000 0.472 162 V N 2.399 122.276 119.914 -0.061 0.000 2.343 162 V HA -0.040 4.080 4.120 0.000 0.000 0.247 162 V C 2.946 179.060 176.094 0.034 0.000 1.051 162 V CA 1.872 64.168 62.300 -0.007 0.000 1.036 162 V CB -1.656 30.171 31.823 0.008 0.000 0.654 162 V HN 0.661 nan 8.190 nan 0.000 0.451 163 G N -0.925 107.916 108.800 0.067 0.000 2.422 163 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 163 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 163 G C 1.536 176.561 174.900 0.208 0.000 1.146 163 G CA 0.967 46.178 45.100 0.185 0.000 0.769 163 G HN 0.486 nan 8.290 nan 0.000 0.547 164 F N 1.645 121.542 119.950 -0.087 0.000 2.102 164 F HA 0.044 4.571 4.527 0.000 0.000 0.298 164 F C 2.616 178.392 175.800 -0.040 0.000 1.105 164 F CA 1.736 59.657 58.000 -0.131 0.000 1.239 164 F CB -0.182 38.488 39.000 -0.550 0.000 0.991 164 F HN 0.033 nan 8.300 nan 0.000 0.474 165 K N -0.180 120.113 120.400 -0.178 0.000 2.097 165 K HA -0.204 4.116 4.320 0.000 0.000 0.206 165 K C 2.180 178.696 176.600 -0.141 0.000 1.049 165 K CA 1.590 57.746 56.287 -0.217 0.000 0.933 165 K CB -0.343 32.121 32.500 -0.060 0.000 0.717 165 K HN 0.451 nan 8.250 nan 0.000 0.442 166 Q N -0.323 119.472 119.800 -0.008 0.000 2.050 166 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 166 Q C 1.956 178.008 176.000 0.088 0.000 0.980 166 Q CA 1.678 57.532 55.803 0.084 0.000 0.840 166 Q CB -0.152 28.707 28.738 0.201 0.000 0.898 166 Q HN 0.336 nan 8.270 nan 0.000 0.424 167 Y N 0.028 120.278 120.300 -0.083 0.000 2.145 167 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 167 Y C 2.300 177.992 175.900 -0.347 0.000 1.145 167 Y CA 1.339 59.204 58.100 -0.391 0.000 1.148 167 Y CB -0.393 37.634 38.460 -0.721 0.000 0.981 167 Y HN 0.179 nan 8.280 nan 0.000 0.507 168 C N 0.544 119.644 119.300 -0.333 0.000 2.411 168 C HA -0.188 4.272 4.460 0.000 0.000 0.279 168 C C 2.307 177.131 174.990 -0.278 0.000 1.288 168 C CA 1.350 60.165 59.018 -0.340 0.000 1.764 168 C CB -0.969 26.514 27.740 -0.429 0.000 1.974 168 C HN 0.602 nan 8.230 nan 0.000 0.498 169 D N 0.720 120.985 120.400 -0.225 0.000 2.183 169 D HA -0.075 4.565 4.640 0.000 0.000 0.203 169 D C 1.521 177.710 176.300 -0.185 0.000 0.969 169 D CA 1.150 55.056 54.000 -0.156 0.000 0.842 169 D CB -0.520 40.222 40.800 -0.097 0.000 0.957 169 D HN 0.465 nan 8.370 nan 0.000 0.484 170 D N 0.056 120.303 120.400 -0.255 0.000 2.178 170 D HA -0.103 4.537 4.640 0.000 0.000 0.202 170 D C 1.998 178.075 176.300 -0.371 0.000 0.974 170 D CA 0.625 54.459 54.000 -0.276 0.000 0.841 170 D CB 0.192 40.830 40.800 -0.270 0.000 0.953 170 D HN 0.237 nan 8.370 nan 0.000 0.478 171 V N -2.566 117.037 119.914 -0.519 0.000 3.578 171 V HA 0.256 4.376 4.120 0.000 0.000 0.290 171 V C 0.559 176.523 176.094 -0.217 0.000 1.376 171 V CA -0.478 61.550 62.300 -0.454 0.000 1.083 171 V CB -0.634 30.701 31.823 -0.813 0.000 0.911 171 V HN 0.108 nan 8.190 nan 0.000 0.433 172 K N 1.451 121.742 120.400 -0.183 0.000 4.387 172 K HA -0.196 4.124 4.320 0.000 0.000 0.290 172 K C -0.361 176.212 176.600 -0.044 0.000 0.936 172 K CA 1.023 57.254 56.287 -0.093 0.000 0.890 172 K CB -1.113 31.351 32.500 -0.060 0.000 1.617 172 K HN 0.949 nan 8.250 nan 0.000 0.437 173 I N -3.191 117.352 120.570 -0.045 0.000 3.467 173 I HA 0.418 4.588 4.170 0.000 0.000 0.314 173 I C -0.095 176.038 176.117 0.027 0.000 1.177 173 I CA -1.258 60.051 61.300 0.015 0.000 0.943 173 I CB 1.838 39.871 38.000 0.055 0.000 1.338 173 I HN 0.057 nan 8.210 nan 0.000 0.482 174 S N 2.438 118.190 115.700 0.088 0.000 2.430 174 S HA 0.210 4.680 4.470 0.000 0.000 0.282 174 S C -0.034 174.651 174.600 0.140 0.000 1.186 174 S CA -0.630 57.643 58.200 0.122 0.000 1.060 174 S CB -0.660 62.651 63.200 0.185 0.000 0.966 174 S HN 0.701 nan 8.310 nan 0.000 0.501 175 N N 4.182 122.946 118.700 0.105 0.000 3.170 175 N HA 0.094 4.834 4.740 0.000 0.000 0.305 175 N C -1.194 174.506 175.510 0.318 0.000 1.499 175 N CA -0.574 52.567 53.050 0.150 0.000 1.110 175 N CB 0.205 38.649 38.487 -0.072 0.000 1.390 175 N HN 0.450 nan 8.380 nan 0.000 0.508 176 D N 1.185 121.794 120.400 0.348 0.000 2.401 176 D HA -0.006 4.634 4.640 0.000 0.000 0.254 176 D C -0.454 176.055 176.300 0.349 0.000 1.192 176 D CA 0.305 54.490 54.000 0.307 0.000 0.885 176 D CB 1.468 42.440 40.800 0.286 0.000 1.147 176 D HN 0.362 nan 8.370 nan 0.000 0.478 177 C N 4.247 123.707 119.300 0.266 0.000 2.344 177 C HA 0.465 4.925 4.460 0.000 0.000 0.326 177 C C -0.363 174.691 174.990 0.107 0.000 1.201 177 C CA -0.544 58.615 59.018 0.235 0.000 1.410 177 C CB 0.346 28.238 27.740 0.253 0.000 2.070 177 C HN 0.432 nan 8.230 nan 0.000 0.445 178 V N 7.421 127.326 119.914 -0.014 0.000 2.628 178 V HA 0.727 4.848 4.120 0.000 0.000 0.306 178 V C -0.555 175.429 176.094 -0.184 0.000 1.045 178 V CA -0.247 61.935 62.300 -0.195 0.000 0.905 178 V CB 2.246 33.673 31.823 -0.659 0.000 0.997 178 V HN 0.663 nan 8.190 nan 0.000 0.436 179 V N 7.538 127.371 119.914 -0.136 0.000 2.432 179 V HA 0.431 4.551 4.120 0.000 0.000 0.275 179 V C 0.042 176.061 176.094 -0.125 0.000 1.043 179 V CA -0.545 61.703 62.300 -0.087 0.000 0.925 179 V CB 1.205 33.016 31.823 -0.020 0.000 0.985 179 V HN 0.617 nan 8.190 nan 0.000 0.466 180 I N 5.573 126.075 120.570 -0.113 0.000 2.315 180 I HA 0.368 4.538 4.170 0.000 0.000 0.291 180 I C 0.967 177.058 176.117 -0.044 0.000 1.006 180 I CA -0.049 61.196 61.300 -0.093 0.000 1.265 180 I CB 1.308 39.250 38.000 -0.096 0.000 1.387 180 I HN 0.703 nan 8.210 nan 0.000 0.475 181 K N 3.445 123.830 120.400 -0.025 0.000 2.354 181 K HA 0.149 4.469 4.320 0.000 0.000 0.194 181 K C 0.380 176.978 176.600 -0.004 0.000 1.045 181 K CA 0.193 56.475 56.287 -0.008 0.000 1.026 181 K CB 0.548 33.050 32.500 0.004 0.000 0.866 181 K HN 0.748 nan 8.250 nan 0.000 0.530 182 S N -1.036 114.663 115.700 -0.002 0.000 2.636 182 S HA 0.197 4.667 4.470 0.000 0.000 0.268 182 S C 0.341 174.945 174.600 0.006 0.000 1.159 182 S CA -0.828 57.374 58.200 0.002 0.000 0.815 182 S CB 0.974 64.180 63.200 0.010 0.000 1.130 182 S HN -0.045 nan 8.310 nan 0.000 0.471 183 M N 1.916 121.519 119.600 0.005 0.000 2.132 183 M HA 0.125 4.605 4.480 0.000 0.000 0.263 183 M C 1.273 177.586 176.300 0.021 0.000 1.065 183 M CA 2.000 57.303 55.300 0.005 0.000 1.122 183 M CB -1.299 31.298 32.600 -0.005 0.000 1.365 183 M HN 0.697 nan 8.290 nan 0.000 0.411 184 N N 0.415 119.132 118.700 0.027 0.000 2.244 184 N HA -0.152 4.588 4.740 0.000 0.000 0.183 184 N C 1.394 176.944 175.510 0.067 0.000 1.016 184 N CA 1.628 54.704 53.050 0.044 0.000 0.866 184 N CB -0.621 37.889 38.487 0.039 0.000 0.980 184 N HN 0.556 nan 8.380 nan 0.000 0.430 185 D N 0.708 121.143 120.400 0.060 0.000 2.117 185 D HA -0.081 4.559 4.640 0.000 0.000 0.198 185 D C 1.930 178.303 176.300 0.121 0.000 0.982 185 D CA 0.351 54.399 54.000 0.080 0.000 0.828 185 D CB -0.052 40.776 40.800 0.047 0.000 0.967 185 D HN 0.021 nan 8.370 nan 0.000 0.464 186 L N 0.732 122.008 121.223 0.088 0.000 2.017 186 L HA -0.092 4.248 4.340 0.000 0.000 0.208 186 L C 2.355 179.327 176.870 0.169 0.000 1.073 186 L CA 1.570 56.478 54.840 0.114 0.000 0.745 186 L CB -0.741 41.346 42.059 0.047 0.000 0.894 186 L HN 0.110 nan 8.230 nan 0.000 0.432 187 R N -0.254 120.318 120.500 0.120 0.000 2.081 187 R HA -0.203 4.137 4.340 0.000 0.000 0.235 187 R C 1.793 178.232 176.300 0.231 0.000 1.131 187 R CA 2.094 58.280 56.100 0.143 0.000 0.960 187 R CB -0.070 30.277 30.300 0.078 0.000 0.856 187 R HN 0.383 nan 8.270 nan 0.000 0.436 188 D N -0.534 119.974 120.400 0.181 0.000 2.144 188 D HA -0.145 4.495 4.640 0.000 0.000 0.200 188 D C 1.383 177.776 176.300 0.155 0.000 0.978 188 D CA 0.937 55.029 54.000 0.153 0.000 0.833 188 D CB -0.175 40.702 40.800 0.129 0.000 0.961 188 D HN 0.185 nan 8.370 nan 0.000 0.470 189 F N 0.878 120.870 119.950 0.071 0.000 2.259 189 F HA -0.077 4.450 4.527 0.000 0.000 0.298 189 F C 1.899 177.742 175.800 0.072 0.000 1.088 189 F CA 0.623 58.659 58.000 0.060 0.000 1.358 189 F CB 0.087 39.116 39.000 0.048 0.000 1.040 189 F HN -0.124 nan 8.300 nan 0.000 0.505 190 I N 0.216 120.898 120.570 0.186 0.000 2.335 190 I HA -0.230 3.940 4.170 0.000 0.000 0.251 190 I C 1.233 177.350 176.117 0.001 0.000 1.129 190 I CA 1.138 62.528 61.300 0.150 0.000 1.402 190 I CB -1.275 36.913 38.000 0.314 0.000 1.069 190 I HN -0.011 nan 8.210 nan 0.000 0.424 191 K N 1.828 122.199 120.400 -0.048 0.000 3.322 191 K HA 0.010 4.330 4.320 0.000 0.000 0.291 191 K C 1.091 177.570 176.600 -0.201 0.000 1.131 191 K CA 0.246 56.437 56.287 -0.160 0.000 1.185 191 K CB -0.487 31.912 32.500 -0.169 0.000 1.338 191 K HN 0.495 nan 8.250 nan 0.000 0.380 192 Q N -0.956 118.689 119.800 -0.257 0.000 2.113 192 Q HA 0.068 4.408 4.340 0.000 0.000 0.225 192 Q C -0.695 175.188 176.000 -0.196 0.000 0.786 192 Q CA -0.213 55.403 55.803 -0.312 0.000 0.989 192 Q CB 0.775 29.121 28.738 -0.654 0.000 1.174 192 Q HN 0.334 nan 8.270 nan 0.000 0.470 201 P HA 0.272 nan 4.420 nan 0.000 0.272 201 P C 0.104 177.494 177.300 0.150 0.000 1.230 201 P CA -0.150 63.038 63.100 0.147 0.000 0.788 201 P CB 1.001 32.794 31.700 0.155 0.000 0.949 202 S N 0.396 116.227 115.700 0.217 0.000 2.425 202 S HA 0.086 4.556 4.470 0.000 0.000 0.225 202 S C 0.803 175.486 174.600 0.137 0.000 1.024 202 S CA 0.194 58.531 58.200 0.229 0.000 0.951 202 S CB -0.158 63.269 63.200 0.378 0.000 0.796 202 S HN 0.435 nan 8.310 nan 0.000 0.498 203 V N 0.679 120.601 119.914 0.013 0.000 2.971 203 V HA 0.615 4.735 4.120 0.000 0.000 0.309 203 V C -1.935 174.132 176.094 -0.045 0.000 1.130 203 V CA -1.287 60.930 62.300 -0.138 0.000 0.964 203 V CB 2.092 33.566 31.823 -0.582 0.000 1.029 203 V HN 0.446 nan 8.190 nan 0.000 0.427 204 I N 6.335 126.879 120.570 -0.043 0.000 2.433 204 I HA 0.531 4.701 4.170 0.000 0.000 0.292 204 I C -0.651 175.410 176.117 -0.093 0.000 1.001 204 I CA -0.561 60.717 61.300 -0.037 0.000 1.119 204 I CB 1.970 39.966 38.000 -0.006 0.000 1.289 204 I HN 0.439 nan 8.210 nan 0.000 0.438 205 I N 4.906 125.381 120.570 -0.159 0.000 2.404 205 I HA 0.350 4.520 4.170 0.000 0.000 0.293 205 I C 0.088 175.943 176.117 -0.436 0.000 0.992 205 I CA -0.434 60.732 61.300 -0.224 0.000 1.149 205 I CB 2.078 39.995 38.000 -0.138 0.000 1.315 205 I HN 0.560 nan 8.210 nan 0.000 0.446 206 T N 0.253 114.626 114.554 -0.302 0.000 2.855 206 T HA 0.216 4.566 4.350 0.000 0.000 0.281 206 T C 0.950 175.516 174.700 -0.224 0.000 1.007 206 T CA -0.613 61.290 62.100 -0.328 0.000 1.009 206 T CB 1.730 70.504 68.868 -0.158 0.000 0.983 206 T HN 0.658 nan 8.240 nan 0.000 0.455 207 S N 0.588 116.079 115.700 -0.349 0.000 2.447 207 S HA 0.025 4.495 4.470 0.000 0.000 0.233 207 S C 0.262 174.828 174.600 -0.057 0.000 1.006 207 S CA 0.685 58.760 58.200 -0.209 0.000 0.957 207 S CB -0.505 62.580 63.200 -0.192 0.000 0.773 207 S HN 0.916 nan 8.310 nan 0.000 0.507 208 D N -1.631 118.760 120.400 -0.015 0.000 2.609 208 D HA 0.414 5.054 4.640 0.000 0.000 0.239 208 D C 0.756 177.065 176.300 0.014 0.000 1.229 208 D CA -0.527 53.481 54.000 0.013 0.000 0.808 208 D CB 1.378 42.142 40.800 -0.062 0.000 1.448 208 D HN -0.182 nan 8.370 nan 0.000 0.433 209 V N 1.225 121.157 119.914 0.030 0.000 2.392 209 V HA -0.214 3.906 4.120 0.000 0.000 0.249 209 V C 2.158 178.253 176.094 0.001 0.000 1.059 209 V CA 1.323 63.635 62.300 0.020 0.000 1.051 209 V CB -0.631 31.216 31.823 0.040 0.000 0.658 209 V HN 0.657 nan 8.190 nan 0.000 0.455 210 M N -0.567 119.029 119.600 -0.006 0.000 2.254 210 M HA -0.022 4.458 4.480 0.000 0.000 0.265 210 M C 2.155 178.439 176.300 -0.028 0.000 1.066 210 M CA 1.471 56.762 55.300 -0.014 0.000 1.123 210 M CB -1.248 31.341 32.600 -0.017 0.000 1.388 210 M HN 0.427 nan 8.290 nan 0.000 0.425 211 L N 0.782 121.982 121.223 -0.040 0.000 2.156 211 L HA -0.079 4.261 4.340 0.000 0.000 0.208 211 L C 1.868 178.710 176.870 -0.048 0.000 1.095 211 L CA 1.729 56.538 54.840 -0.051 0.000 0.770 211 L CB -1.050 40.964 42.059 -0.075 0.000 0.914 211 L HN 0.255 nan 8.230 nan 0.000 0.439 212 N N -0.878 117.797 118.700 -0.042 0.000 2.142 212 N HA -0.184 4.556 4.740 0.000 0.000 0.186 212 N C 1.839 177.332 175.510 -0.029 0.000 1.023 212 N CA 1.781 54.809 53.050 -0.038 0.000 0.852 212 N CB -0.140 38.328 38.487 -0.031 0.000 0.998 212 N HN 0.338 nan 8.380 nan 0.000 0.424 213 M N -0.027 119.558 119.600 -0.025 0.000 2.108 213 M HA -0.213 4.267 4.480 0.000 0.000 0.261 213 M C 2.031 178.312 176.300 -0.031 0.000 1.066 213 M CA 1.539 56.824 55.300 -0.026 0.000 1.107 213 M CB -0.317 32.271 32.600 -0.020 0.000 1.356 213 M HN 0.304 nan 8.290 nan 0.000 0.406 214 Q N -0.024 119.757 119.800 -0.031 0.000 2.084 214 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 214 Q C 2.068 178.051 176.000 -0.029 0.000 0.978 214 Q CA 1.199 56.983 55.803 -0.032 0.000 0.844 214 Q CB -0.223 28.497 28.738 -0.029 0.000 0.898 214 Q HN 0.382 nan 8.270 nan 0.000 0.426 215 L N 0.595 121.804 121.223 -0.024 0.000 2.017 215 L HA -0.163 4.177 4.340 0.000 0.000 0.208 215 L C 1.897 178.765 176.870 -0.003 0.000 1.073 215 L CA 1.633 56.467 54.840 -0.010 0.000 0.745 215 L CB -0.443 41.608 42.059 -0.013 0.000 0.894 215 L HN 0.190 nan 8.230 nan 0.000 0.432 216 L N 0.015 121.234 121.223 -0.006 0.000 2.127 216 L HA -0.229 4.111 4.340 0.000 0.000 0.211 216 L C 2.525 179.406 176.870 0.018 0.000 1.089 216 L CA 1.546 56.392 54.840 0.010 0.000 0.757 216 L CB -1.078 40.977 42.059 -0.006 0.000 0.899 216 L HN 0.535 nan 8.230 nan 0.000 0.434 217 N N 0.673 119.360 118.700 -0.020 0.000 2.120 217 N HA -0.149 4.591 4.740 0.000 0.000 0.188 217 N C 1.746 177.240 175.510 -0.028 0.000 1.024 217 N CA 1.613 54.643 53.050 -0.034 0.000 0.852 217 N CB 0.093 38.545 38.487 -0.057 0.000 1.003 217 N HN 0.144 nan 8.380 nan 0.000 0.424 218 V N 1.673 121.539 119.914 -0.079 0.000 2.453 218 V HA -0.118 4.002 4.120 0.000 0.000 0.247 218 V C 2.558 178.537 176.094 -0.191 0.000 1.048 218 V CA 0.867 63.036 62.300 -0.218 0.000 1.049 218 V CB -0.380 31.335 31.823 -0.181 0.000 0.672 218 V HN 0.262 nan 8.190 nan 0.000 0.457 219 L N -1.306 119.909 121.223 -0.012 0.000 2.093 219 L HA -0.189 4.151 4.340 0.000 0.000 0.208 219 L C 2.460 179.380 176.870 0.084 0.000 1.085 219 L CA 1.838 56.718 54.840 0.066 0.000 0.755 219 L CB -0.629 41.476 42.059 0.077 0.000 0.904 219 L HN 0.383 nan 8.230 nan 0.000 0.435 220 Y N 0.931 121.208 120.300 -0.039 0.000 2.181 220 Y HA -0.291 4.259 4.550 0.000 0.000 0.288 220 Y C 2.702 178.586 175.900 -0.027 0.000 1.146 220 Y CA 1.986 60.071 58.100 -0.024 0.000 1.164 220 Y CB -0.012 38.428 38.460 -0.033 0.000 0.982 220 Y HN 0.189 nan 8.280 nan 0.000 0.515 221 E N -0.899 119.345 120.200 0.074 0.000 2.110 221 E HA -0.236 4.114 4.350 0.000 0.000 0.193 221 E C 1.000 177.618 176.600 0.030 0.000 0.988 221 E CA 1.290 57.676 56.400 -0.022 0.000 0.804 221 E CB -0.318 29.272 29.700 -0.183 0.000 0.745 221 E HN 0.552 nan 8.360 nan 0.000 0.458 222 Y N 0.412 120.711 120.300 -0.002 0.000 2.462 222 Y HA 0.154 4.704 4.550 0.000 0.000 0.293 222 Y C 0.716 176.584 175.900 -0.053 0.000 1.195 222 Y CA 0.385 58.472 58.100 -0.021 0.000 1.276 222 Y CB -0.443 38.015 38.460 -0.004 0.000 1.082 222 Y HN 0.154 nan 8.280 nan 0.000 0.514 223 Q N 0.113 119.933 119.800 0.032 0.000 2.475 223 Q HA -0.212 4.128 4.340 0.000 0.000 0.280 223 Q C -1.146 174.843 176.000 -0.018 0.000 1.234 223 Q CA 0.268 56.034 55.803 -0.062 0.000 0.873 223 Q CB -1.453 27.251 28.738 -0.057 0.000 1.256 223 Q HN 0.459 nan 8.270 nan 0.000 0.475 224 L N 1.500 122.738 121.223 0.025 0.000 2.259 224 L HA 0.401 4.741 4.340 0.000 0.000 0.288 224 L C 0.533 177.419 176.870 0.026 0.000 1.051 224 L CA -0.664 54.197 54.840 0.035 0.000 0.824 224 L CB 0.710 42.810 42.059 0.068 0.000 1.206 224 L HN 0.094 nan 8.230 nan 0.000 0.429 225 R N 3.326 123.833 120.500 0.012 0.000 2.590 225 R HA 0.390 4.731 4.340 0.000 0.000 0.274 225 R C -0.753 175.567 176.300 0.034 0.000 1.061 225 R CA 0.366 56.476 56.100 0.018 0.000 1.081 225 R CB 0.389 30.694 30.300 0.008 0.000 0.984 225 R HN 0.487 nan 8.270 nan 0.000 0.448 226 I N 6.754 127.348 120.570 0.041 0.000 2.406 226 I HA 0.308 4.478 4.170 0.000 0.000 0.290 226 I C -1.529 174.610 176.117 0.036 0.000 0.999 226 I CA -2.038 59.287 61.300 0.041 0.000 1.124 226 I CB 2.589 40.614 38.000 0.043 0.000 1.289 226 I HN 0.665 nan 8.210 nan 0.000 0.441 227 P HA 0.118 nan 4.420 nan 0.000 0.261 227 P C 0.676 178.002 177.300 0.044 0.000 1.268 227 P CA 0.329 63.457 63.100 0.047 0.000 0.833 227 P CB 0.610 32.342 31.700 0.053 0.000 1.231 228 E N 1.182 121.401 120.200 0.032 0.000 2.048 228 E HA -0.196 4.154 4.350 0.000 0.000 0.202 228 E C 1.587 178.204 176.600 0.028 0.000 1.021 228 E CA 1.821 58.235 56.400 0.024 0.000 0.825 228 E CB -0.676 29.033 29.700 0.016 0.000 0.756 228 E HN 0.320 nan 8.360 nan 0.000 0.454 229 D N -1.032 119.386 120.400 0.030 0.000 2.327 229 D HA 0.195 4.835 4.640 0.000 0.000 0.205 229 D C 0.611 176.939 176.300 0.046 0.000 0.989 229 D CA 0.318 54.337 54.000 0.031 0.000 0.873 229 D CB 1.010 41.825 40.800 0.024 0.000 0.955 229 D HN 0.122 nan 8.370 nan 0.000 0.515 230 I N -0.070 120.532 120.570 0.054 0.000 2.793 230 I HA 0.051 4.221 4.170 0.000 0.000 0.295 230 I C -1.609 174.543 176.117 0.059 0.000 1.610 230 I CA -0.499 60.840 61.300 0.064 0.000 0.986 230 I CB 1.977 40.011 38.000 0.058 0.000 1.402 230 I HN -0.318 nan 8.210 nan 0.000 0.500 231 Q N 2.740 122.574 119.800 0.057 0.000 2.241 231 Q HA 0.731 5.071 4.340 0.000 0.000 0.262 231 Q C -1.116 174.876 176.000 -0.013 0.000 1.014 231 Q CA -0.783 55.038 55.803 0.031 0.000 0.885 231 Q CB 2.397 31.165 28.738 0.050 0.000 1.311 231 Q HN 0.683 nan 8.270 nan 0.000 0.461 232 T N -2.641 111.903 114.554 -0.017 0.000 2.883 232 T HA 0.886 5.237 4.350 0.000 0.000 0.301 232 T C -1.319 173.355 174.700 -0.043 0.000 1.158 232 T CA -0.869 61.210 62.100 -0.035 0.000 1.007 232 T CB 1.883 70.738 68.868 -0.021 0.000 1.186 232 T HN 0.728 nan 8.240 nan 0.000 0.499 233 A N 0.689 123.468 122.820 -0.069 0.000 2.589 233 A HA 0.892 5.212 4.320 0.000 0.000 0.296 233 A C -0.313 177.192 177.584 -0.131 0.000 1.062 233 A CA -0.538 51.443 52.037 -0.093 0.000 0.686 233 A CB 1.723 20.673 19.000 -0.082 0.000 1.282 233 A HN 1.232 nan 8.150 nan 0.000 0.404 234 T N -0.187 114.267 114.554 -0.167 0.000 2.654 234 T HA 0.791 5.141 4.350 0.000 0.000 0.289 234 T C -1.615 172.930 174.700 -0.260 0.000 1.062 234 T CA -0.297 61.729 62.100 -0.123 0.000 1.041 234 T CB 0.614 69.466 68.868 -0.026 0.000 1.417 234 T HN 0.548 nan 8.240 nan 0.000 0.510 235 F N 1.945 121.873 119.950 -0.037 0.000 2.492 235 F HA 0.628 5.155 4.527 0.000 0.000 0.327 235 F C 0.588 176.384 175.800 -0.007 0.000 1.079 235 F CA -0.574 57.420 58.000 -0.012 0.000 0.967 235 F CB 1.230 40.228 39.000 -0.004 0.000 1.169 235 F HN 0.745 nan 8.300 nan 0.000 0.472 236 N N 0.947 119.752 118.700 0.176 0.000 2.781 236 N HA -0.176 4.564 4.740 0.000 0.000 0.267 236 N C -0.975 174.588 175.510 0.088 0.000 1.172 236 N CA 0.275 53.410 53.050 0.141 0.000 0.659 236 N CB -0.884 37.698 38.487 0.158 0.000 0.941 236 N HN 0.624 nan 8.380 nan 0.000 0.563 237 T N 1.791 116.377 114.554 0.054 0.000 2.934 237 T HA 0.463 4.813 4.350 0.000 0.000 0.306 237 T C 0.640 175.373 174.700 0.054 0.000 1.042 237 T CA 0.692 62.808 62.100 0.027 0.000 1.145 237 T CB 0.523 69.394 68.868 0.005 0.000 0.982 237 T HN 0.843 nan 8.240 nan 0.000 0.544 238 S N 1.842 117.570 115.700 0.048 0.000 2.683 238 S HA 0.406 4.876 4.470 0.000 0.000 0.269 238 S C 0.392 175.048 174.600 0.094 0.000 1.165 238 S CA -0.970 57.283 58.200 0.088 0.000 0.840 238 S CB 0.352 63.618 63.200 0.110 0.000 1.169 238 S HN 0.415 nan 8.310 nan 0.000 0.490 239 F N 1.278 121.230 119.950 0.005 0.000 2.171 239 F HA 0.088 4.616 4.527 0.000 0.000 0.300 239 F C 1.863 177.661 175.800 -0.003 0.000 1.090 239 F CA 1.643 59.642 58.000 -0.001 0.000 1.293 239 F CB -0.352 38.647 39.000 -0.003 0.000 1.013 239 F HN 0.497 nan 8.300 nan 0.000 0.486 240 L N -0.377 120.942 121.223 0.160 0.000 2.083 240 L HA -0.194 4.146 4.340 0.000 0.000 0.209 240 L C 2.529 179.382 176.870 -0.029 0.000 1.083 240 L CA 1.839 56.723 54.840 0.073 0.000 0.752 240 L CB -1.605 40.508 42.059 0.089 0.000 0.899 240 L HN 0.310 nan 8.230 nan 0.000 0.433 241 T N -3.849 110.686 114.554 -0.032 0.000 2.851 241 T HA -0.060 4.290 4.350 0.000 0.000 0.262 241 T C 1.712 176.351 174.700 -0.101 0.000 1.043 241 T CA 0.412 62.480 62.100 -0.054 0.000 1.140 241 T CB -0.116 68.731 68.868 -0.035 0.000 0.872 241 T HN 0.164 nan 8.240 nan 0.000 0.446 242 E N 2.103 122.216 120.200 -0.144 0.000 2.150 242 E HA -0.017 4.333 4.350 0.000 0.000 0.193 242 E C 1.199 177.642 176.600 -0.262 0.000 0.985 242 E CA 0.797 57.083 56.400 -0.190 0.000 0.814 242 E CB -0.224 29.348 29.700 -0.213 0.000 0.752 242 E HN 0.617 nan 8.360 nan 0.000 0.466 243 N N 0.268 118.745 118.700 -0.371 0.000 2.275 243 N HA 0.198 4.938 4.740 0.000 0.000 0.236 243 N C 0.038 175.434 175.510 -0.190 0.000 1.154 243 N CA -0.003 52.831 53.050 -0.361 0.000 0.866 243 N CB 1.033 39.099 38.487 -0.702 0.000 1.093 243 N HN -0.027 nan 8.380 nan 0.000 0.515 244 A N 0.456 123.197 122.820 -0.132 0.000 2.292 244 A HA 0.373 4.693 4.320 0.000 0.000 0.265 244 A C 0.415 177.962 177.584 -0.063 0.000 1.133 244 A CA 0.322 52.312 52.037 -0.077 0.000 0.807 244 A CB 0.218 19.184 19.000 -0.057 0.000 1.102 244 A HN 0.087 nan 8.150 nan 0.000 0.502 245 T N 3.001 117.528 114.554 -0.046 0.000 3.042 245 T HA 0.495 4.845 4.350 0.000 0.000 0.356 245 T C -2.306 172.399 174.700 0.008 0.000 1.233 245 T CA -0.673 61.412 62.100 -0.025 0.000 1.038 245 T CB 0.570 69.408 68.868 -0.050 0.000 1.089 245 T HN 0.610 nan 8.240 nan 0.000 0.531 246 P HA 0.369 nan 4.420 nan 0.000 0.301 246 P C -0.266 177.019 177.300 -0.026 0.000 1.309 246 P CA -0.679 62.418 63.100 -0.005 0.000 0.782 246 P CB 0.626 32.333 31.700 0.010 0.000 1.282 247 S N 0.153 115.830 115.700 -0.038 0.000 2.563 247 S HA 0.029 4.499 4.470 0.000 0.000 0.294 247 S C 0.285 174.861 174.600 -0.040 0.000 1.279 247 S CA -0.409 57.757 58.200 -0.055 0.000 1.069 247 S CB -0.369 62.795 63.200 -0.060 0.000 0.828 247 S HN 0.295 nan 8.310 nan 0.000 0.497 248 Q N 2.249 122.019 119.800 -0.050 0.000 2.271 248 Q HA 0.319 4.659 4.340 0.000 0.000 0.258 248 Q C -0.139 175.828 176.000 -0.055 0.000 0.936 248 Q CA -0.253 55.523 55.803 -0.044 0.000 0.909 248 Q CB 1.588 30.298 28.738 -0.047 0.000 1.253 248 Q HN 0.756 nan 8.270 nan 0.000 0.440 249 T N 2.430 116.956 114.554 -0.046 0.000 2.888 249 T HA 0.298 4.648 4.350 0.000 0.000 0.301 249 T C 0.284 174.912 174.700 -0.119 0.000 1.001 249 T CA 0.117 62.175 62.100 -0.072 0.000 1.147 249 T CB 0.245 69.103 68.868 -0.017 0.000 0.931 249 T HN 0.711 nan 8.240 nan 0.000 0.541 250 S N 1.517 117.124 115.700 -0.156 0.000 2.656 250 S HA 0.666 5.136 4.470 0.000 0.000 0.273 250 S C -1.059 173.413 174.600 -0.213 0.000 1.168 250 S CA -0.983 57.105 58.200 -0.186 0.000 0.817 250 S CB 1.108 64.242 63.200 -0.110 0.000 1.146 250 S HN 0.367 nan 8.310 nan 0.000 0.475 251 V N 2.649 122.420 119.914 -0.238 0.000 2.370 251 V HA 0.479 4.599 4.120 0.000 0.000 0.279 251 V C -0.105 175.973 176.094 -0.027 0.000 1.029 251 V CA -0.714 61.488 62.300 -0.163 0.000 0.870 251 V CB 0.911 32.605 31.823 -0.215 0.000 0.984 251 V HN 0.891 nan 8.190 nan 0.000 0.451 252 N N 4.619 123.312 118.700 -0.012 0.000 2.422 252 N HA 0.263 5.003 4.740 0.000 0.000 0.264 252 N C 0.529 176.081 175.510 0.070 0.000 1.063 252 N CA -0.440 52.628 53.050 0.030 0.000 0.959 252 N CB 1.012 39.504 38.487 0.009 0.000 1.087 252 N HN 0.735 nan 8.380 nan 0.000 0.483 253 I N -0.652 119.985 120.570 0.113 0.000 3.956 253 I HA 0.286 4.456 4.170 0.000 0.000 0.333 253 I C -0.274 175.921 176.117 0.131 0.000 1.302 253 I CA -0.361 61.023 61.300 0.141 0.000 1.122 253 I CB -0.264 37.851 38.000 0.190 0.000 1.013 253 I HN 0.297 nan 8.210 nan 0.000 0.405 254 N N 2.008 120.769 118.700 0.101 0.000 2.714 254 N HA -0.129 4.611 4.740 0.000 0.000 0.253 254 N C -1.490 174.073 175.510 0.087 0.000 1.024 254 N CA 0.874 53.971 53.050 0.077 0.000 0.726 254 N CB -0.894 37.628 38.487 0.059 0.000 0.908 254 N HN 0.447 nan 8.380 nan 0.000 0.542 255 P HA -0.207 nan 4.420 nan 0.000 0.217 255 P C 1.109 178.398 177.300 -0.018 0.000 1.148 255 P CA 1.542 64.675 63.100 0.055 0.000 0.828 255 P CB 0.090 31.805 31.700 0.024 0.000 0.783 256 D N 0.155 120.552 120.400 -0.004 0.000 2.144 256 D HA -0.102 4.538 4.640 0.000 0.000 0.199 256 D C 1.919 178.240 176.300 0.035 0.000 0.984 256 D CA 0.892 54.888 54.000 -0.007 0.000 0.834 256 D CB -1.215 39.573 40.800 -0.021 0.000 0.955 256 D HN 0.099 nan 8.370 nan 0.000 0.465 257 V N 1.010 120.952 119.914 0.046 0.000 2.548 257 V HA -0.155 3.965 4.120 0.000 0.000 0.249 257 V C 2.788 178.947 176.094 0.108 0.000 1.055 257 V CA 0.817 63.169 62.300 0.086 0.000 1.065 257 V CB -0.509 31.352 31.823 0.063 0.000 0.681 257 V HN 0.155 nan 8.190 nan 0.000 0.462 258 L N 0.504 121.775 121.223 0.079 0.000 2.046 258 L HA -0.077 4.263 4.340 0.000 0.000 0.208 258 L C 2.625 179.526 176.870 0.052 0.000 1.077 258 L CA 1.800 56.685 54.840 0.074 0.000 0.747 258 L CB -1.079 41.039 42.059 0.098 0.000 0.896 258 L HN 0.458 nan 8.230 nan 0.000 0.432 259 G N -0.620 108.201 108.800 0.034 0.000 2.402 259 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 259 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 259 G C 1.473 176.419 174.900 0.077 0.000 1.162 259 G CA 0.333 45.447 45.100 0.023 0.000 0.777 259 G HN 0.240 nan 8.290 nan 0.000 0.539 260 F N 2.269 122.197 119.950 -0.037 0.000 2.171 260 F HA -0.065 4.462 4.527 0.000 0.000 0.300 260 F C 2.833 178.613 175.800 -0.033 0.000 1.090 260 F CA 1.961 59.941 58.000 -0.033 0.000 1.293 260 F CB -0.459 38.526 39.000 -0.026 0.000 1.013 260 F HN 0.105 nan 8.300 nan 0.000 0.486 261 T N 0.229 114.804 114.554 0.036 0.000 2.737 261 T HA -0.110 4.240 4.350 0.000 0.000 0.265 261 T C 2.247 176.885 174.700 -0.103 0.000 1.038 261 T CA 1.351 63.417 62.100 -0.058 0.000 1.144 261 T CB -0.821 68.057 68.868 0.018 0.000 0.866 261 T HN 0.315 nan 8.240 nan 0.000 0.434 262 A N 1.342 124.129 122.820 -0.055 0.000 1.933 262 A HA 0.132 4.452 4.320 0.000 0.000 0.218 262 A C 2.579 180.103 177.584 -0.101 0.000 1.175 262 A CA 1.808 53.812 52.037 -0.055 0.000 0.628 262 A CB -1.276 17.718 19.000 -0.011 0.000 0.814 262 A HN 0.512 nan 8.150 nan 0.000 0.444 263 G N -0.267 108.452 108.800 -0.135 0.000 2.402 263 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 263 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 263 G C 1.443 176.188 174.900 -0.259 0.000 1.162 263 G CA 0.881 45.874 45.100 -0.177 0.000 0.777 263 G HN 0.509 nan 8.290 nan 0.000 0.539 264 N N 0.311 118.809 118.700 -0.338 0.000 2.244 264 N HA -0.067 4.673 4.740 0.000 0.000 0.183 264 N C 2.303 177.669 175.510 -0.239 0.000 1.016 264 N CA 1.427 54.272 53.050 -0.341 0.000 0.866 264 N CB -0.236 37.983 38.487 -0.446 0.000 0.980 264 N HN 0.236 nan 8.380 nan 0.000 0.430 265 T N 1.120 115.559 114.554 -0.191 0.000 2.851 265 T HA -0.020 4.330 4.350 0.000 0.000 0.262 265 T C 1.958 176.576 174.700 -0.136 0.000 1.043 265 T CA 0.264 62.280 62.100 -0.141 0.000 1.140 265 T CB -0.077 68.727 68.868 -0.106 0.000 0.872 265 T HN 0.084 nan 8.240 nan 0.000 0.446 266 I N 1.175 121.660 120.570 -0.141 0.000 2.394 266 I HA -0.009 4.161 4.170 0.000 0.000 0.251 266 I C 1.881 177.880 176.117 -0.197 0.000 1.136 266 I CA 1.028 62.249 61.300 -0.130 0.000 1.425 266 I CB -0.273 37.667 38.000 -0.100 0.000 1.079 266 I HN 0.225 nan 8.210 nan 0.000 0.425 267 I N 0.082 120.472 120.570 -0.300 0.000 2.439 267 I HA -0.217 3.953 4.170 0.000 0.000 0.251 267 I C 1.870 177.841 176.117 -0.244 0.000 1.139 267 I CA 0.905 61.941 61.300 -0.439 0.000 1.438 267 I CB -0.565 37.066 38.000 -0.617 0.000 1.085 267 I HN 0.188 nan 8.210 nan 0.000 0.427 268 D N 0.691 120.983 120.400 -0.180 0.000 2.097 268 D HA -0.131 4.509 4.640 0.000 0.000 0.195 268 D C 2.398 178.648 176.300 -0.084 0.000 0.989 268 D CA 1.149 55.080 54.000 -0.115 0.000 0.827 268 D CB -0.284 40.454 40.800 -0.103 0.000 0.966 268 D HN 0.096 nan 8.370 nan 0.000 0.456 269 V N 1.193 121.055 119.914 -0.087 0.000 2.332 269 V HA -0.210 3.910 4.120 0.000 0.000 0.248 269 V C 2.515 178.585 176.094 -0.040 0.000 1.055 269 V CA 1.113 63.377 62.300 -0.059 0.000 1.038 269 V CB -0.422 31.365 31.823 -0.061 0.000 0.651 269 V HN 0.238 nan 8.190 nan 0.000 0.450 270 L N 0.377 121.569 121.223 -0.051 0.000 2.456 270 L HA -0.045 4.295 4.340 0.000 0.000 0.224 270 L C 1.975 178.857 176.870 0.020 0.000 1.148 270 L CA 1.128 55.965 54.840 -0.006 0.000 0.825 270 L CB -0.249 41.813 42.059 0.005 0.000 0.937 270 L HN 0.513 nan 8.230 nan 0.000 0.450 271 R N -2.631 117.868 120.500 -0.001 0.000 2.518 271 R HA 0.225 4.565 4.340 0.000 0.000 0.419 271 R C -0.141 176.158 176.300 -0.001 0.000 0.902 271 R CA -0.195 55.913 56.100 0.014 0.000 1.146 271 R CB -0.372 29.950 30.300 0.038 0.000 1.652 271 R HN 0.208 nan 8.270 nan 0.000 0.555 278 R N 1.815 122.302 120.500 -0.022 0.000 2.870 278 R HA 0.881 5.221 4.340 0.000 0.000 0.262 278 R C -1.433 174.794 176.300 -0.121 0.000 1.112 278 R CA -0.323 55.749 56.100 -0.047 0.000 0.976 278 R CB 2.596 32.865 30.300 -0.052 0.000 1.261 278 R HN 1.045 nan 8.270 nan 0.000 0.453 279 E N 1.028 121.118 120.200 -0.183 0.000 2.340 279 E HA 0.507 4.857 4.350 0.000 0.000 0.273 279 E C -1.493 174.970 176.600 -0.228 0.000 0.891 279 E CA -1.220 54.945 56.400 -0.392 0.000 0.757 279 E CB 2.849 32.241 29.700 -0.514 0.000 1.231 279 E HN 0.486 nan 8.360 nan 0.000 0.439 280 K N 2.474 122.740 120.400 -0.223 0.000 2.426 280 K HA 0.450 4.770 4.320 0.000 0.000 0.254 280 K C -1.091 175.468 176.600 -0.070 0.000 0.936 280 K CA -0.610 55.614 56.287 -0.105 0.000 0.801 280 K CB 1.868 34.326 32.500 -0.070 0.000 1.139 280 K HN 0.438 nan 8.250 nan 0.000 0.424 281 L N 4.712 125.917 121.223 -0.030 0.000 2.316 281 L HA 0.423 4.763 4.340 0.000 0.000 0.280 281 L C -0.664 176.221 176.870 0.025 0.000 1.006 281 L CA -1.103 53.741 54.840 0.006 0.000 0.836 281 L CB 1.004 43.070 42.059 0.012 0.000 1.221 281 L HN 0.440 nan 8.230 nan 0.000 0.418 282 I N 2.462 123.058 120.570 0.044 0.000 2.441 282 I HA 0.075 4.245 4.170 0.000 0.000 0.287 282 I C 0.970 177.122 176.117 0.058 0.000 1.049 282 I CA 0.482 61.813 61.300 0.052 0.000 1.381 282 I CB 1.498 39.539 38.000 0.068 0.000 1.409 282 I HN 0.618 nan 8.210 nan 0.000 0.523 283 S N 3.902 119.631 115.700 0.049 0.000 2.589 283 S HA 0.570 5.040 4.470 0.000 0.000 0.265 283 S C 0.167 174.802 174.600 0.059 0.000 1.342 283 S CA -0.512 57.718 58.200 0.050 0.000 1.005 283 S CB 0.761 63.984 63.200 0.037 0.000 0.909 283 S HN 0.745 nan 8.310 nan 0.000 0.555 284 T N -0.565 114.026 114.554 0.062 0.000 2.924 284 T HA 0.730 5.080 4.350 0.000 0.000 0.291 284 T C -1.179 173.540 174.700 0.032 0.000 1.045 284 T CA -0.872 61.265 62.100 0.062 0.000 1.015 284 T CB 1.480 70.405 68.868 0.095 0.000 1.103 284 T HN 0.645 nan 8.240 nan 0.000 0.496 285 Q N 0.729 120.535 119.800 0.009 0.000 2.423 285 Q HA 0.646 4.986 4.340 0.000 0.000 0.278 285 Q C -0.910 175.047 176.000 -0.072 0.000 1.097 285 Q CA -0.601 55.188 55.803 -0.024 0.000 0.809 285 Q CB 2.414 31.138 28.738 -0.022 0.000 1.391 285 Q HN 0.747 nan 8.270 nan 0.000 0.428 286 I N 1.416 121.911 120.570 -0.126 0.000 2.325 286 I HA 0.298 4.468 4.170 0.000 0.000 0.291 286 I C -0.721 175.262 176.117 -0.224 0.000 1.019 286 I CA -0.837 60.323 61.300 -0.234 0.000 1.302 286 I CB 1.013 38.777 38.000 -0.394 0.000 1.401 286 I HN 0.234 nan 8.210 nan 0.000 0.485 287 V N 6.960 126.755 119.914 -0.198 0.000 2.350 287 V HA 0.196 4.316 4.120 0.000 0.000 0.276 287 V C 0.121 176.116 176.094 -0.166 0.000 1.028 287 V CA -0.696 61.517 62.300 -0.144 0.000 0.860 287 V CB 1.001 32.768 31.823 -0.094 0.000 0.990 287 V HN 0.673 nan 8.190 nan 0.000 0.453 288 E N 5.720 125.836 120.200 -0.139 0.000 2.259 288 E HA 0.544 4.894 4.350 0.000 0.000 0.281 288 E C -0.353 176.231 176.600 -0.028 0.000 1.027 288 E CA -0.562 55.789 56.400 -0.082 0.000 0.838 288 E CB 1.379 31.071 29.700 -0.014 0.000 1.066 288 E HN 0.435 nan 8.360 nan 0.000 0.401 289 R N 1.452 121.948 120.500 -0.006 0.000 3.080 289 R HA 0.267 4.607 4.340 0.000 0.000 0.248 289 R C 1.074 177.385 176.300 0.018 0.000 1.324 289 R CA -0.816 55.280 56.100 -0.005 0.000 1.036 289 R CB -0.144 30.137 30.300 -0.030 0.000 1.360 289 R HN 0.274 nan 8.270 nan 0.000 0.479 290 V N 1.383 121.301 119.914 0.007 0.000 2.568 290 V HA -0.222 3.898 4.120 0.000 0.000 0.253 290 V C 2.197 178.307 176.094 0.027 0.000 1.072 290 V CA 2.484 64.794 62.300 0.016 0.000 1.084 290 V CB -0.780 31.046 31.823 0.005 0.000 0.676 290 V HN 0.858 nan 8.190 nan 0.000 0.469 291 S N 0.252 115.965 115.700 0.021 0.000 2.469 291 S HA -0.085 4.385 4.470 0.000 0.000 0.238 291 S C 0.981 175.613 174.600 0.053 0.000 0.998 291 S CA 0.945 59.161 58.200 0.027 0.000 0.957 291 S CB -0.701 62.503 63.200 0.008 0.000 0.764 291 S HN 0.754 nan 8.310 nan 0.000 0.514 292 T N -2.021 112.582 114.554 0.082 0.000 2.907 292 T HA 0.692 5.042 4.350 0.000 0.000 0.292 292 T C -0.684 174.090 174.700 0.123 0.000 1.043 292 T CA -0.549 61.630 62.100 0.132 0.000 1.003 292 T CB 2.033 71.025 68.868 0.207 0.000 1.084 292 T HN 0.102 nan 8.240 nan 0.000 0.483 293 T N 0.146 114.770 114.554 0.117 0.000 2.830 293 T HA 0.403 4.753 4.350 0.000 0.000 0.322 293 T C -1.429 173.262 174.700 -0.016 0.000 1.501 293 T CA -0.877 61.253 62.100 0.050 0.000 1.036 293 T CB 1.760 70.648 68.868 0.033 0.000 1.379 293 T HN 0.958 nan 8.240 nan 0.000 0.493 294 K N 3.551 123.908 120.400 -0.071 0.000 2.448 294 K HA 0.384 4.704 4.320 0.000 0.000 0.278 294 K C 0.327 176.826 176.600 -0.168 0.000 1.009 294 K CA -0.192 55.999 56.287 -0.160 0.000 0.995 294 K CB 0.065 32.476 32.500 -0.149 0.000 0.917 294 K HN 0.561 nan 8.250 nan 0.000 0.481 295 I N 0.000 120.414 120.570 -0.260 0.000 2.984 295 I HA 0.000 4.170 4.170 0.000 0.000 0.288 295 I CA 0.000 61.170 61.300 -0.216 0.000 1.566 295 I CB 0.000 37.829 38.000 -0.285 0.000 1.214 295 I HN 0.000 nan 8.210 nan 0.000 0.494