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 2i9d_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXKQIIDI ENWERKENFN FFRHFQNPQL SITSEVECGG ARQRAKAAGQ DATA SEQUENCE SFFLHYLYAV LRAANEIPEF RYRIDPDGRV VLYDTIDXLS PIXXXXXXXF DATA SEQUENCE FTTRFPYHND FDTFYQEARL IIDAXXXXXX XXXXXXXXXX XGDYGLILLS DATA SEQUENCE ATPDLYFTSI TGTQEKRSGN NYPLLNAGKA IIREGRLVXP IAXTIHHGFI DATA SEQUENCE DGHHLSLFYK KVEDFLK 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 0.000 174.597 174.600 -0.005 0.000 1.055 -2 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 -2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 -1 N N 1.748 120.447 118.700 -0.001 0.000 2.597 -1 N HA 0.276 5.017 4.740 0.001 0.000 0.269 -1 N C 0.402 175.914 175.510 0.004 0.000 1.204 -1 N CA -0.008 53.039 53.050 -0.006 0.000 0.947 -1 N CB 0.610 39.093 38.487 -0.006 0.000 1.258 -1 N HN 0.711 nan 8.380 nan 0.000 0.508 3 Q N 2.514 122.104 119.800 -0.351 0.000 2.321 3 Q HA 0.336 4.677 4.340 0.001 0.000 0.270 3 Q C -0.823 174.998 176.000 -0.299 0.000 1.032 3 Q CA -1.037 54.599 55.803 -0.277 0.000 0.784 3 Q CB 1.321 29.910 28.738 -0.247 0.000 1.264 3 Q HN 0.601 nan 8.270 nan 0.000 0.448 4 I N 5.197 125.626 120.570 -0.235 0.000 2.494 4 I HA 0.051 4.222 4.170 0.001 0.000 0.289 4 I C 0.485 176.463 176.117 -0.232 0.000 1.106 4 I CA -0.038 61.130 61.300 -0.218 0.000 1.369 4 I CB -0.388 37.520 38.000 -0.154 0.000 1.410 4 I HN 0.627 nan 8.210 nan 0.000 0.523 5 I N 5.577 125.958 120.570 -0.314 0.000 2.588 5 I HA -0.037 4.133 4.170 0.001 0.000 0.283 5 I C 0.722 176.674 176.117 -0.276 0.000 1.119 5 I CA 0.071 61.132 61.300 -0.399 0.000 1.419 5 I CB 0.370 37.905 38.000 -0.775 0.000 1.394 5 I HN 0.485 nan 8.210 nan 0.000 0.562 6 D N 6.696 126.984 120.400 -0.187 0.000 2.422 6 D HA 0.198 4.838 4.640 0.001 0.000 0.227 6 D C 1.213 177.522 176.300 0.015 0.000 1.190 6 D CA -0.160 53.801 54.000 -0.064 0.000 0.905 6 D CB 0.372 41.159 40.800 -0.022 0.000 1.034 6 D HN 0.386 nan 8.370 nan 0.000 0.507 7 I N 2.237 122.832 120.570 0.043 0.000 2.226 7 I HA -0.203 3.967 4.170 0.001 0.000 0.245 7 I C 2.089 178.363 176.117 0.262 0.000 1.100 7 I CA 0.694 62.129 61.300 0.225 0.000 1.374 7 I CB 0.009 38.142 38.000 0.222 0.000 1.057 7 I HN 0.384 nan 8.210 nan 0.000 0.413 8 E N 0.815 121.110 120.200 0.157 0.000 2.160 8 E HA -0.177 4.174 4.350 0.001 0.000 0.195 8 E C 1.238 177.916 176.600 0.130 0.000 0.991 8 E CA 1.045 57.521 56.400 0.127 0.000 0.810 8 E CB -0.269 29.481 29.700 0.083 0.000 0.742 8 E HN 0.535 nan 8.360 nan 0.000 0.466 9 N N -0.718 118.070 118.700 0.146 0.000 2.214 9 N HA -0.029 4.712 4.740 0.001 0.000 0.214 9 N C -0.331 175.310 175.510 0.217 0.000 1.132 9 N CA -0.176 52.957 53.050 0.138 0.000 0.856 9 N CB 0.374 38.916 38.487 0.093 0.000 1.020 9 N HN 0.090 nan 8.380 nan 0.000 0.509 10 W N 3.353 124.665 121.300 0.020 0.000 2.316 10 W HA 0.131 4.792 4.660 0.001 0.000 0.321 10 W C 1.471 178.003 176.519 0.021 0.000 1.203 10 W CA -1.096 56.261 57.345 0.019 0.000 1.214 10 W CB 0.702 30.165 29.460 0.004 0.000 1.169 10 W HN 0.141 nan 8.180 nan 0.000 0.561 11 E N 2.998 123.226 120.200 0.046 0.000 2.265 11 E HA -0.201 4.150 4.350 0.001 0.000 0.196 11 E C 1.071 177.400 176.600 -0.451 0.000 0.996 11 E CA 1.303 57.614 56.400 -0.147 0.000 0.832 11 E CB -0.063 29.614 29.700 -0.039 0.000 0.756 11 E HN 0.544 nan 8.360 nan 0.000 0.491 12 R N 0.534 120.344 120.500 -1.150 0.000 2.427 12 R HA 0.149 4.489 4.340 0.001 0.000 0.262 12 R C 1.679 177.452 176.300 -0.879 0.000 0.943 12 R CA 0.040 55.427 56.100 -1.188 0.000 1.081 12 R CB 0.122 29.489 30.300 -1.553 0.000 1.166 12 R HN 0.131 nan 8.270 nan 0.000 0.534 13 K N 2.189 122.320 120.400 -0.447 0.000 2.032 13 K HA -0.248 4.072 4.320 0.001 0.000 0.218 13 K C 1.800 178.404 176.600 0.006 0.000 1.054 13 K CA 2.272 58.550 56.287 -0.016 0.000 0.941 13 K CB 0.138 32.687 32.500 0.081 0.000 0.720 13 K HN 0.158 nan 8.250 nan 0.000 0.449 14 E N 0.433 120.602 120.200 -0.051 0.000 2.152 14 E HA -0.184 4.167 4.350 0.001 0.000 0.192 14 E C 1.524 178.102 176.600 -0.036 0.000 0.983 14 E CA 1.120 57.505 56.400 -0.025 0.000 0.818 14 E CB -0.640 29.037 29.700 -0.038 0.000 0.758 14 E HN 0.478 nan 8.360 nan 0.000 0.467 15 N N 0.736 119.385 118.700 -0.084 0.000 2.025 15 N HA -0.161 4.579 4.740 0.001 0.000 0.194 15 N C 1.892 177.469 175.510 0.112 0.000 1.044 15 N CA 1.495 54.533 53.050 -0.020 0.000 0.851 15 N CB -0.567 37.879 38.487 -0.068 0.000 1.036 15 N HN 0.141 nan 8.380 nan 0.000 0.422 16 F N 2.798 122.687 119.950 -0.102 0.000 2.102 16 F HA -0.058 4.470 4.527 0.001 0.000 0.298 16 F C 2.055 177.886 175.800 0.052 0.000 1.105 16 F CA 1.220 59.211 58.000 -0.015 0.000 1.239 16 F CB -0.337 38.695 39.000 0.054 0.000 0.991 16 F HN -0.066 nan 8.300 nan 0.000 0.474 17 N N 0.021 118.769 118.700 0.080 0.000 2.223 17 N HA -0.219 4.522 4.740 0.001 0.000 0.185 17 N C 1.821 177.278 175.510 -0.088 0.000 1.016 17 N CA 1.255 54.308 53.050 0.004 0.000 0.863 17 N CB -0.847 37.701 38.487 0.101 0.000 0.983 17 N HN 0.393 nan 8.380 nan 0.000 0.429 18 F N 0.452 120.223 119.950 -0.298 0.000 2.102 18 F HA -0.126 4.402 4.527 0.001 0.000 0.298 18 F C 1.613 176.831 175.800 -0.970 0.000 1.105 18 F CA 1.418 59.102 58.000 -0.526 0.000 1.239 18 F CB -0.259 38.306 39.000 -0.725 0.000 0.991 18 F HN -0.100 nan 8.300 nan 0.000 0.474 19 F N 0.564 120.079 119.950 -0.725 0.000 2.512 19 F HA 0.073 4.601 4.527 0.001 0.000 0.296 19 F C 2.357 177.571 175.800 -0.977 0.000 1.110 19 F CA 0.815 58.039 58.000 -1.293 0.000 1.446 19 F CB -0.646 37.897 39.000 -0.763 0.000 1.092 19 F HN -0.060 nan 8.300 nan 0.000 0.554 20 R N 0.649 120.813 120.500 -0.559 0.000 2.148 20 R HA -0.163 4.178 4.340 0.001 0.000 0.227 20 R C 1.429 177.641 176.300 -0.146 0.000 1.103 20 R CA 2.041 57.862 56.100 -0.464 0.000 0.983 20 R CB -1.364 28.479 30.300 -0.763 0.000 0.874 20 R HN 0.479 nan 8.270 nan 0.000 0.451 21 H N -2.129 116.867 119.070 -0.125 0.000 2.539 21 H HA 0.248 4.805 4.556 0.001 0.000 0.267 21 H C -0.443 174.969 175.328 0.141 0.000 0.982 21 H CA -0.758 55.296 56.048 0.009 0.000 1.146 21 H CB -0.009 29.751 29.762 -0.004 0.000 1.382 21 H HN -0.038 nan 8.280 nan 0.000 0.577 22 F N 2.113 121.730 119.950 -0.555 0.000 2.518 22 F HA 0.059 4.586 4.527 0.001 0.000 0.359 22 F C 1.932 177.596 175.800 -0.227 0.000 1.118 22 F CA -0.187 57.541 58.000 -0.454 0.000 1.287 22 F CB 1.037 39.825 39.000 -0.354 0.000 1.132 22 F HN 0.292 nan 8.300 nan 0.000 0.587 23 Q N 1.364 121.133 119.800 -0.052 0.000 2.112 23 Q HA -0.255 4.085 4.340 0.001 0.000 0.206 23 Q C 0.141 176.126 176.000 -0.026 0.000 0.987 23 Q CA 1.733 57.508 55.803 -0.047 0.000 0.858 23 Q CB 0.006 28.694 28.738 -0.084 0.000 0.905 23 Q HN 0.558 nan 8.270 nan 0.000 0.420 24 N N -0.557 118.141 118.700 -0.003 0.000 2.617 24 N HA 0.184 4.925 4.740 0.001 0.000 0.263 24 N C -2.462 173.072 175.510 0.040 0.000 1.074 24 N CA -1.890 51.154 53.050 -0.010 0.000 0.841 24 N CB 1.872 40.345 38.487 -0.023 0.000 1.221 24 N HN -0.014 nan 8.380 nan 0.000 0.529 25 P HA 0.063 nan 4.420 nan 0.000 0.255 25 P C -0.443 176.577 177.300 -0.466 0.000 1.248 25 P CA 0.385 63.290 63.100 -0.324 0.000 0.807 25 P CB 0.542 31.797 31.700 -0.743 0.000 1.150 26 Q N 0.624 120.258 119.800 -0.277 0.000 2.221 26 Q HA 0.545 4.885 4.340 0.001 0.000 0.242 26 Q C -0.221 175.702 176.000 -0.128 0.000 0.940 26 Q CA -0.867 54.807 55.803 -0.215 0.000 0.896 26 Q CB 1.407 30.057 28.738 -0.147 0.000 1.226 26 Q HN 0.016 nan 8.270 nan 0.000 0.463 27 L N -2.128 119.015 121.223 -0.132 0.000 2.409 27 L HA 0.711 5.052 4.340 0.001 0.000 0.262 27 L C -0.985 175.843 176.870 -0.071 0.000 0.992 27 L CA -0.367 54.416 54.840 -0.096 0.000 0.817 27 L CB 2.458 44.433 42.059 -0.139 0.000 1.350 27 L HN 0.379 nan 8.230 nan 0.000 0.411 28 S N 3.356 119.032 115.700 -0.040 0.000 2.501 28 S HA 0.817 5.287 4.470 0.001 0.000 0.301 28 S C -0.730 173.876 174.600 0.010 0.000 1.096 28 S CA -0.455 57.736 58.200 -0.015 0.000 1.063 28 S CB 1.201 64.388 63.200 -0.022 0.000 1.042 28 S HN 0.788 nan 8.310 nan 0.000 0.494 29 I N 1.959 122.561 120.570 0.053 0.000 2.686 29 I HA 0.544 4.715 4.170 0.001 0.000 0.295 29 I C -1.248 174.950 176.117 0.136 0.000 1.114 29 I CA -0.140 61.211 61.300 0.086 0.000 1.038 29 I CB 2.243 40.323 38.000 0.135 0.000 1.238 29 I HN 0.525 nan 8.210 nan 0.000 0.420 30 T N 4.496 119.100 114.554 0.084 0.000 2.861 30 T HA 0.558 4.908 4.350 0.001 0.000 0.287 30 T C -1.026 173.627 174.700 -0.078 0.000 1.003 30 T CA -0.540 61.624 62.100 0.107 0.000 0.977 30 T CB 1.695 70.660 68.868 0.161 0.000 0.996 30 T HN 0.546 nan 8.240 nan 0.000 0.448 31 S N 1.217 116.797 115.700 -0.199 0.000 2.579 31 S HA 0.510 4.981 4.470 0.001 0.000 0.272 31 S C -1.651 172.842 174.600 -0.177 0.000 1.141 31 S CA -0.757 57.208 58.200 -0.392 0.000 0.843 31 S CB 1.521 64.063 63.200 -1.096 0.000 1.122 31 S HN 0.682 nan 8.310 nan 0.000 0.468 32 E N 1.160 121.289 120.200 -0.119 0.000 2.191 32 E HA 0.552 4.902 4.350 0.001 0.000 0.278 32 E C -0.861 175.740 176.600 0.001 0.000 0.972 32 E CA -0.831 55.553 56.400 -0.027 0.000 0.804 32 E CB 1.770 31.466 29.700 -0.006 0.000 1.110 32 E HN 0.481 nan 8.360 nan 0.000 0.394 33 V N -0.132 119.808 119.914 0.044 0.000 2.555 33 V HA 0.427 4.548 4.120 0.001 0.000 0.302 33 V C -0.204 175.915 176.094 0.041 0.000 1.038 33 V CA -1.030 61.306 62.300 0.061 0.000 0.887 33 V CB 1.588 33.474 31.823 0.104 0.000 0.991 33 V HN 0.596 nan 8.190 nan 0.000 0.434 34 E N 2.425 122.643 120.200 0.031 0.000 2.392 34 E HA 0.331 4.682 4.350 0.001 0.000 0.264 34 E C 0.340 176.972 176.600 0.054 0.000 1.024 34 E CA 0.343 56.758 56.400 0.025 0.000 0.903 34 E CB 0.909 30.613 29.700 0.008 0.000 0.963 34 E HN 1.106 nan 8.360 nan 0.000 0.432 35 C N -0.132 119.207 119.300 0.066 0.000 3.774 35 C HA 0.366 4.827 4.460 0.001 0.000 0.290 35 C C 1.678 176.707 174.990 0.065 0.000 2.291 35 C CA -0.220 58.883 59.018 0.143 0.000 1.609 35 C CB -0.755 27.168 27.740 0.305 0.000 3.321 35 C HN 0.840 nan 8.230 nan 0.000 0.449 36 G N 2.525 111.316 108.800 -0.014 0.000 2.446 36 G HA2 0.127 4.088 3.960 0.001 0.000 0.217 36 G HA3 0.127 4.088 3.960 0.001 0.000 0.217 36 G C 1.584 176.435 174.900 -0.082 0.000 1.168 36 G CA 1.594 46.651 45.100 -0.071 0.000 0.771 36 G HN 0.833 nan 8.290 nan 0.000 0.551 37 G N 1.193 109.959 108.800 -0.057 0.000 2.480 37 G HA2 -0.008 3.952 3.960 0.001 0.000 0.216 37 G HA3 -0.008 3.952 3.960 0.001 0.000 0.216 37 G C 2.119 176.965 174.900 -0.089 0.000 1.200 37 G CA 1.806 46.861 45.100 -0.075 0.000 0.782 37 G HN 0.706 nan 8.290 nan 0.000 0.554 38 A N 0.722 123.515 122.820 -0.045 0.000 1.908 38 A HA -0.103 4.218 4.320 0.001 0.000 0.218 38 A C 2.343 179.877 177.584 -0.083 0.000 1.181 38 A CA 2.359 54.387 52.037 -0.015 0.000 0.627 38 A CB -0.475 18.664 19.000 0.232 0.000 0.818 38 A HN 0.357 nan 8.150 nan 0.000 0.445 39 R N -0.301 120.085 120.500 -0.190 0.000 2.080 39 R HA -0.181 4.160 4.340 0.001 0.000 0.236 39 R C 2.323 178.443 176.300 -0.300 0.000 1.137 39 R CA 2.320 58.071 56.100 -0.581 0.000 0.943 39 R CB -0.777 29.089 30.300 -0.724 0.000 0.846 39 R HN 0.661 nan 8.270 nan 0.000 0.431 40 Q N -0.225 119.453 119.800 -0.203 0.000 2.014 40 Q HA -0.187 4.153 4.340 0.001 0.000 0.207 40 Q C 2.185 178.118 176.000 -0.112 0.000 0.993 40 Q CA 2.438 58.160 55.803 -0.134 0.000 0.850 40 Q CB -0.077 28.598 28.738 -0.104 0.000 0.916 40 Q HN 0.327 nan 8.270 nan 0.000 0.417 41 R N -0.545 119.884 120.500 -0.117 0.000 2.105 41 R HA -0.140 4.200 4.340 0.001 0.000 0.239 41 R C 2.221 178.472 176.300 -0.082 0.000 1.135 41 R CA 1.082 57.134 56.100 -0.079 0.000 0.967 41 R CB -0.351 29.919 30.300 -0.051 0.000 0.861 41 R HN 0.275 nan 8.270 nan 0.000 0.442 42 A N 1.321 124.012 122.820 -0.215 0.000 1.898 42 A HA -0.174 4.147 4.320 0.001 0.000 0.216 42 A C 2.057 179.635 177.584 -0.009 0.000 1.181 42 A CA 1.228 53.186 52.037 -0.131 0.000 0.620 42 A CB -0.298 18.604 19.000 -0.164 0.000 0.819 42 A HN 0.191 nan 8.150 nan 0.000 0.442 43 K N -0.288 120.083 120.400 -0.048 0.000 2.002 43 K HA -0.106 4.215 4.320 0.001 0.000 0.209 43 K C 2.194 178.787 176.600 -0.011 0.000 1.048 43 K CA 1.237 57.508 56.287 -0.026 0.000 0.930 43 K CB -0.356 32.108 32.500 -0.060 0.000 0.714 43 K HN 0.352 nan 8.250 nan 0.000 0.438 44 A N 0.592 123.399 122.820 -0.023 0.000 1.986 44 A HA -0.127 4.194 4.320 0.001 0.000 0.220 44 A C 1.945 179.529 177.584 -0.001 0.000 1.171 44 A CA 2.046 54.075 52.037 -0.014 0.000 0.640 44 A CB -0.457 18.531 19.000 -0.020 0.000 0.811 44 A HN 0.467 nan 8.150 nan 0.000 0.451 45 A N -2.057 120.768 122.820 0.008 0.000 2.465 45 A HA 0.468 4.789 4.320 0.001 0.000 0.255 45 A C 1.570 179.163 177.584 0.015 0.000 1.274 45 A CA 0.947 52.988 52.037 0.007 0.000 0.920 45 A CB -0.818 18.186 19.000 0.007 0.000 1.033 45 A HN 1.837 nan 8.150 nan 0.000 0.516 46 G N -0.240 108.581 108.800 0.035 0.000 2.258 46 G HA2 -0.287 3.673 3.960 0.001 0.000 0.274 46 G HA3 -0.287 3.673 3.960 0.001 0.000 0.274 46 G C 0.115 175.080 174.900 0.108 0.000 1.021 46 G CA 0.784 45.921 45.100 0.061 0.000 0.798 46 G HN 0.659 nan 8.290 nan 0.000 0.507 47 Q N -0.487 119.390 119.800 0.129 0.000 2.180 47 Q HA 0.583 4.924 4.340 0.001 0.000 0.241 47 Q C 0.463 176.693 176.000 0.383 0.000 0.970 47 Q CA -0.315 55.636 55.803 0.247 0.000 0.919 47 Q CB 1.292 30.092 28.738 0.103 0.000 1.222 47 Q HN 0.207 nan 8.270 nan 0.000 0.482 48 S N 0.516 116.560 115.700 0.573 0.000 2.505 48 S HA 0.048 4.518 4.470 0.001 0.000 0.276 48 S C 0.301 175.250 174.600 0.581 0.000 1.274 48 S CA -0.297 58.200 58.200 0.495 0.000 1.053 48 S CB 0.113 63.562 63.200 0.414 0.000 0.919 48 S HN 0.586 nan 8.310 nan 0.000 0.490 49 F N 6.942 127.078 119.950 0.310 0.000 2.206 49 F HA 0.021 4.549 4.527 0.001 0.000 0.298 49 F C 1.387 177.303 175.800 0.193 0.000 1.090 49 F CA 1.015 59.165 58.000 0.250 0.000 1.323 49 F CB -0.740 38.381 39.000 0.202 0.000 1.028 49 F HN 0.801 nan 8.300 nan 0.000 0.492 50 F N 1.132 120.963 119.950 -0.198 0.000 2.085 50 F HA -0.299 4.228 4.527 0.001 0.000 0.299 50 F C 1.829 177.172 175.800 -0.761 0.000 1.096 50 F CA 2.189 59.738 58.000 -0.752 0.000 1.227 50 F CB -0.844 38.016 39.000 -0.233 0.000 0.983 50 F HN 0.040 nan 8.300 nan 0.000 0.482 51 L N -0.808 120.187 121.223 -0.381 0.000 2.217 51 L HA -0.193 4.148 4.340 0.001 0.000 0.211 51 L C 2.643 179.543 176.870 0.051 0.000 1.107 51 L CA 0.922 55.594 54.840 -0.280 0.000 0.783 51 L CB -0.916 41.144 42.059 0.001 0.000 0.919 51 L HN 0.276 nan 8.230 nan 0.000 0.442 52 H N -0.492 118.635 119.070 0.096 0.000 2.293 52 H HA -0.218 4.339 4.556 0.001 0.000 0.300 52 H C 2.310 177.670 175.328 0.052 0.000 1.082 52 H CA 2.475 58.646 56.048 0.205 0.000 1.308 52 H CB -0.169 29.721 29.762 0.215 0.000 1.375 52 H HN 0.465 nan 8.280 nan 0.000 0.495 53 Y N 0.097 120.342 120.300 -0.091 0.000 2.373 53 Y HA -0.036 4.514 4.550 0.001 0.000 0.293 53 Y C 2.379 178.135 175.900 -0.240 0.000 1.129 53 Y CA 0.219 58.211 58.100 -0.180 0.000 1.226 53 Y CB -0.900 37.377 38.460 -0.305 0.000 1.000 53 Y HN -0.021 nan 8.280 nan 0.000 0.549 54 L N -0.331 120.595 121.223 -0.494 0.000 2.046 54 L HA -0.145 4.195 4.340 0.001 0.000 0.208 54 L C 2.392 179.056 176.870 -0.344 0.000 1.077 54 L CA 1.723 56.287 54.840 -0.460 0.000 0.747 54 L CB -1.060 40.488 42.059 -0.852 0.000 0.896 54 L HN 0.383 nan 8.230 nan 0.000 0.432 55 Y N -0.110 119.918 120.300 -0.453 0.000 2.163 55 Y HA -0.147 4.404 4.550 0.001 0.000 0.288 55 Y C 2.383 177.874 175.900 -0.681 0.000 1.136 55 Y CA 1.435 59.122 58.100 -0.689 0.000 1.147 55 Y CB -0.633 37.519 38.460 -0.514 0.000 0.987 55 Y HN 0.220 nan 8.280 nan 0.000 0.509 56 A N -0.581 121.836 122.820 -0.672 0.000 1.908 56 A HA -0.190 4.130 4.320 0.001 0.000 0.218 56 A C 2.363 179.579 177.584 -0.614 0.000 1.181 56 A CA 2.191 53.793 52.037 -0.725 0.000 0.627 56 A CB -1.365 17.527 19.000 -0.179 0.000 0.818 56 A HN 0.346 nan 8.150 nan 0.000 0.445 57 V N -0.609 119.046 119.914 -0.432 0.000 2.307 57 V HA -0.208 3.913 4.120 0.001 0.000 0.245 57 V C 2.474 178.356 176.094 -0.353 0.000 1.045 57 V CA 1.944 64.047 62.300 -0.328 0.000 1.024 57 V CB -0.671 31.103 31.823 -0.081 0.000 0.651 57 V HN 0.581 nan 8.190 nan 0.000 0.449 58 L N 0.021 120.978 121.223 -0.443 0.000 2.093 58 L HA -0.107 4.233 4.340 0.001 0.000 0.208 58 L C 2.535 179.005 176.870 -0.667 0.000 1.085 58 L CA 1.912 56.471 54.840 -0.468 0.000 0.755 58 L CB -0.724 41.084 42.059 -0.420 0.000 0.904 58 L HN 0.170 nan 8.230 nan 0.000 0.435 59 R N -0.724 119.280 120.500 -0.827 0.000 2.066 59 R HA -0.136 4.204 4.340 0.001 0.000 0.232 59 R C 2.181 178.159 176.300 -0.536 0.000 1.131 59 R CA 1.321 56.983 56.100 -0.731 0.000 0.955 59 R CB -0.394 29.334 30.300 -0.953 0.000 0.851 59 R HN 0.476 nan 8.270 nan 0.000 0.432 60 A N 0.871 123.356 122.820 -0.558 0.000 1.917 60 A HA -0.186 4.135 4.320 0.001 0.000 0.219 60 A C 2.346 179.723 177.584 -0.345 0.000 1.182 60 A CA 1.988 53.716 52.037 -0.514 0.000 0.633 60 A CB -0.799 17.651 19.000 -0.916 0.000 0.819 60 A HN 0.547 nan 8.150 nan 0.000 0.448 61 A N -0.190 122.465 122.820 -0.274 0.000 1.933 61 A HA -0.182 4.138 4.320 0.001 0.000 0.218 61 A C 1.997 179.484 177.584 -0.162 0.000 1.175 61 A CA 1.590 53.521 52.037 -0.177 0.000 0.628 61 A CB -0.607 18.328 19.000 -0.108 0.000 0.814 61 A HN 0.597 nan 8.150 nan 0.000 0.444 62 N N -0.138 118.353 118.700 -0.348 0.000 2.142 62 N HA -0.131 4.610 4.740 0.001 0.000 0.186 62 N C 1.507 176.914 175.510 -0.170 0.000 1.023 62 N CA 1.461 54.291 53.050 -0.367 0.000 0.852 62 N CB -0.248 37.737 38.487 -0.835 0.000 0.998 62 N HN 0.643 nan 8.380 nan 0.000 0.424 63 E N 0.141 120.252 120.200 -0.149 0.000 2.358 63 E HA 0.056 4.407 4.350 0.001 0.000 0.195 63 E C 0.143 176.758 176.600 0.025 0.000 1.010 63 E CA 0.361 56.730 56.400 -0.051 0.000 0.856 63 E CB 0.323 29.981 29.700 -0.070 0.000 0.795 63 E HN 0.342 nan 8.360 nan 0.000 0.504 64 I N 1.426 122.037 120.570 0.069 0.000 2.359 64 I HA 0.132 4.303 4.170 0.001 0.000 0.284 64 I C -1.992 174.277 176.117 0.254 0.000 1.018 64 I CA -2.213 59.218 61.300 0.219 0.000 1.173 64 I CB 1.639 39.853 38.000 0.357 0.000 1.326 64 I HN -0.236 nan 8.210 nan 0.000 0.462 65 P HA -0.147 nan 4.420 nan 0.000 0.218 65 P C 1.083 178.501 177.300 0.197 0.000 1.148 65 P CA 1.175 64.351 63.100 0.128 0.000 0.822 65 P CB 0.322 32.101 31.700 0.132 0.000 0.784 66 E N -1.227 119.129 120.200 0.261 0.000 2.209 66 E HA -0.149 4.201 4.350 0.001 0.000 0.196 66 E C 1.214 177.837 176.600 0.038 0.000 0.993 66 E CA 1.022 57.525 56.400 0.172 0.000 0.819 66 E CB -0.999 28.528 29.700 -0.288 0.000 0.745 66 E HN 0.342 nan 8.360 nan 0.000 0.477 67 F N -0.262 119.737 119.950 0.081 0.000 2.816 67 F HA 0.105 4.632 4.527 0.001 0.000 0.302 67 F C 1.489 177.278 175.800 -0.018 0.000 1.178 67 F CA 0.478 58.491 58.000 0.022 0.000 1.421 67 F CB 0.231 39.223 39.000 -0.014 0.000 1.114 67 F HN -0.126 nan 8.300 nan 0.000 0.573 68 R N -1.912 118.619 120.500 0.053 0.000 2.509 68 R HA 0.120 4.461 4.340 0.001 0.000 0.297 68 R C -0.605 175.580 176.300 -0.192 0.000 0.951 68 R CA -0.180 55.883 56.100 -0.062 0.000 1.103 68 R CB 0.325 30.566 30.300 -0.099 0.000 1.283 68 R HN 0.140 nan 8.270 nan 0.000 0.534 69 Y N 1.391 121.499 120.300 -0.319 0.000 2.335 69 Y HA 0.229 4.780 4.550 0.001 0.000 0.331 69 Y C 0.688 176.122 175.900 -0.776 0.000 1.094 69 Y CA 0.024 57.681 58.100 -0.738 0.000 1.253 69 Y CB 0.612 38.235 38.460 -1.394 0.000 1.203 69 Y HN -0.309 nan 8.280 nan 0.000 0.508 70 R N 2.892 123.214 120.500 -0.296 0.000 2.836 70 R HA 0.539 4.880 4.340 0.001 0.000 0.269 70 R C -1.395 175.024 176.300 0.199 0.000 1.010 70 R CA -1.150 55.012 56.100 0.103 0.000 0.930 70 R CB 1.876 32.404 30.300 0.379 0.000 1.218 70 R HN 0.679 nan 8.270 nan 0.000 0.473 71 I N 2.621 123.421 120.570 0.383 0.000 2.312 71 I HA 0.091 4.262 4.170 0.001 0.000 0.290 71 I C 0.493 176.838 176.117 0.380 0.000 1.008 71 I CA -0.701 60.805 61.300 0.343 0.000 1.226 71 I CB 1.129 39.346 38.000 0.362 0.000 1.371 71 I HN 0.535 nan 8.210 nan 0.000 0.468 72 D N 7.612 128.167 120.400 0.257 0.000 2.384 72 D HA 0.116 4.757 4.640 0.001 0.000 0.244 72 D C -1.982 174.464 176.300 0.243 0.000 1.251 72 D CA -1.900 52.230 54.000 0.217 0.000 0.961 72 D CB 0.249 41.071 40.800 0.036 0.000 1.116 72 D HN 0.154 nan 8.370 nan 0.000 0.484 73 P HA -0.097 nan 4.420 nan 0.000 0.218 73 P C 0.254 177.624 177.300 0.117 0.000 1.146 73 P CA 1.169 64.366 63.100 0.162 0.000 0.813 73 P CB 0.102 31.847 31.700 0.075 0.000 0.778 74 D N -1.911 118.538 120.400 0.082 0.000 2.328 74 D HA 0.122 4.763 4.640 0.001 0.000 0.226 74 D C 1.427 177.778 176.300 0.085 0.000 1.066 74 D CA 0.772 54.812 54.000 0.067 0.000 0.861 74 D CB -0.142 40.680 40.800 0.036 0.000 0.912 74 D HN 0.157 nan 8.370 nan 0.000 0.521 75 G N 1.724 110.596 108.800 0.120 0.000 2.159 75 G HA2 -0.311 3.650 3.960 0.001 0.000 0.256 75 G HA3 -0.311 3.650 3.960 0.001 0.000 0.256 75 G C 0.304 175.285 174.900 0.136 0.000 0.977 75 G CA -0.346 44.842 45.100 0.146 0.000 0.652 75 G HN 0.292 nan 8.290 nan 0.000 0.531 76 R N -0.112 120.438 120.500 0.085 0.000 2.349 76 R HA 0.511 4.852 4.340 0.001 0.000 0.299 76 R C 0.447 176.742 176.300 -0.008 0.000 1.027 76 R CA -0.708 55.406 56.100 0.023 0.000 0.958 76 R CB 1.726 32.013 30.300 -0.021 0.000 1.047 76 R HN 0.068 nan 8.270 nan 0.000 0.468 77 V N 4.321 124.167 119.914 -0.114 0.000 2.529 77 V HA 0.064 4.184 4.120 0.001 0.000 0.292 77 V C 0.392 176.333 176.094 -0.255 0.000 1.028 77 V CA -0.092 62.076 62.300 -0.221 0.000 1.074 77 V CB 0.698 32.201 31.823 -0.533 0.000 0.958 77 V HN 0.542 nan 8.190 nan 0.000 0.481 78 V N 4.176 123.954 119.914 -0.227 0.000 2.680 78 V HA 0.752 4.873 4.120 0.001 0.000 0.309 78 V C -0.749 175.094 176.094 -0.420 0.000 1.052 78 V CA -1.108 60.993 62.300 -0.331 0.000 0.908 78 V CB 1.834 33.436 31.823 -0.368 0.000 1.001 78 V HN 0.610 nan 8.190 nan 0.000 0.431 79 L N 4.789 125.688 121.223 -0.539 0.000 2.287 79 L HA 0.619 4.959 4.340 0.001 0.000 0.287 79 L C -0.957 175.616 176.870 -0.494 0.000 1.022 79 L CA -0.352 54.096 54.840 -0.653 0.000 0.814 79 L CB 0.893 42.460 42.059 -0.820 0.000 1.217 79 L HN 0.699 nan 8.230 nan 0.000 0.420 80 Y N 3.469 123.579 120.300 -0.317 0.000 2.316 80 Y HA 0.117 4.668 4.550 0.001 0.000 0.331 80 Y C 1.262 177.045 175.900 -0.194 0.000 1.083 80 Y CA 0.059 58.037 58.100 -0.203 0.000 1.206 80 Y CB 1.101 39.473 38.460 -0.147 0.000 1.195 80 Y HN 0.746 nan 8.280 nan 0.000 0.497 81 D N 0.889 121.276 120.400 -0.022 0.000 2.149 81 D HA -0.126 4.515 4.640 0.001 0.000 0.198 81 D C 0.074 176.377 176.300 0.006 0.000 0.990 81 D CA 1.517 55.500 54.000 -0.027 0.000 0.839 81 D CB 0.354 41.141 40.800 -0.021 0.000 0.948 81 D HN 0.528 nan 8.370 nan 0.000 0.460 82 T N -0.689 113.892 114.554 0.044 0.000 2.900 82 T HA 0.519 4.869 4.350 0.001 0.000 0.303 82 T C -1.245 173.441 174.700 -0.023 0.000 1.142 82 T CA -0.740 61.371 62.100 0.018 0.000 1.007 82 T CB 1.703 70.616 68.868 0.075 0.000 1.156 82 T HN -0.183 nan 8.240 nan 0.000 0.490 83 I N 2.636 123.140 120.570 -0.110 0.000 2.569 83 I HA 0.449 4.620 4.170 0.001 0.000 0.290 83 I C -0.511 175.527 176.117 -0.131 0.000 1.088 83 I CA -0.891 60.307 61.300 -0.170 0.000 1.047 83 I CB 2.206 40.092 38.000 -0.189 0.000 1.237 83 I HN 0.625 nan 8.210 nan 0.000 0.421 87 S N 1.941 117.867 115.700 0.378 0.000 2.603 87 S HA 0.635 5.106 4.470 0.001 0.000 0.274 87 S C -2.891 171.922 174.600 0.356 0.000 1.168 87 S CA -0.910 57.515 58.200 0.375 0.000 0.963 87 S CB 2.301 65.777 63.200 0.460 0.000 1.078 87 S HN 0.253 nan 8.310 nan 0.000 0.477 88 P HA 0.277 nan 4.420 nan 0.000 0.270 88 P C -0.575 176.927 177.300 0.336 0.000 1.242 88 P CA -0.218 63.016 63.100 0.223 0.000 0.768 88 P CB 0.148 31.825 31.700 -0.040 0.000 0.820 98 F N 1.471 121.547 119.950 0.210 0.000 2.388 98 F HA 0.459 4.986 4.527 0.001 0.000 0.358 98 F C 0.674 176.572 175.800 0.163 0.000 1.122 98 F CA -0.929 57.156 58.000 0.142 0.000 1.056 98 F CB 1.729 40.774 39.000 0.076 0.000 1.155 98 F HN 0.286 nan 8.300 nan 0.000 0.461 99 T N 2.084 116.808 114.554 0.284 0.000 2.761 99 T HA 0.200 4.551 4.350 0.001 0.000 0.287 99 T C 0.373 175.190 174.700 0.195 0.000 0.931 99 T CA 0.005 62.240 62.100 0.226 0.000 1.164 99 T CB -0.022 68.947 68.868 0.168 0.000 0.876 99 T HN 0.679 nan 8.240 nan 0.000 0.534 100 T N 2.852 117.526 114.554 0.200 0.000 2.856 100 T HA 0.526 4.877 4.350 0.001 0.000 0.283 100 T C -0.240 174.423 174.700 -0.062 0.000 1.008 100 T CA -1.195 60.917 62.100 0.021 0.000 0.997 100 T CB 1.221 70.034 68.868 -0.091 0.000 0.992 100 T HN 0.541 nan 8.240 nan 0.000 0.454 101 R N 2.797 123.179 120.500 -0.195 0.000 2.340 101 R HA 0.508 4.849 4.340 0.001 0.000 0.300 101 R C -1.311 174.760 176.300 -0.381 0.000 1.069 101 R CA -0.443 55.572 56.100 -0.142 0.000 0.984 101 R CB 0.259 30.503 30.300 -0.093 0.000 1.003 101 R HN 0.625 nan 8.270 nan 0.000 0.459 102 F N 6.511 126.494 119.950 0.056 0.000 2.434 102 F HA 0.364 4.892 4.527 0.002 0.000 0.355 102 F C -1.730 174.154 175.800 0.139 0.000 1.115 102 F CA -2.348 55.691 58.000 0.066 0.000 1.010 102 F CB 1.719 40.805 39.000 0.144 0.000 1.234 102 F HN 0.427 nan 8.300 nan 0.000 0.439 103 P HA -0.067 nan 4.420 nan 0.000 0.271 103 P C -0.867 176.552 177.300 0.198 0.000 1.216 103 P CA -0.022 63.134 63.100 0.095 0.000 0.776 103 P CB 0.729 32.397 31.700 -0.053 0.000 0.881 104 Y N 4.203 124.503 120.300 0.000 0.000 2.359 104 Y HA 0.183 4.734 4.550 0.001 0.000 0.330 104 Y C 0.146 175.925 175.900 -0.201 0.000 1.143 104 Y CA 0.297 58.420 58.100 0.038 0.000 1.318 104 Y CB 0.309 38.748 38.460 -0.035 0.000 1.234 104 Y HN 0.401 nan 8.280 nan 0.000 0.522 105 H N 5.036 123.916 119.070 -0.316 0.000 2.717 105 H HA 0.123 4.680 4.556 0.001 0.000 0.366 105 H C 0.523 175.433 175.328 -0.696 0.000 1.132 105 H CA -0.732 55.063 56.048 -0.422 0.000 1.180 105 H CB 1.761 31.474 29.762 -0.082 0.000 1.678 105 H HN 0.694 nan 8.280 nan 0.000 0.537 106 N N 1.318 119.771 118.700 -0.412 0.000 2.272 106 N HA -0.161 4.580 4.740 0.001 0.000 0.185 106 N C -0.079 175.478 175.510 0.078 0.000 1.014 106 N CA 0.955 53.919 53.050 -0.145 0.000 0.870 106 N CB 0.150 38.632 38.487 -0.010 0.000 0.975 106 N HN 0.637 nan 8.380 nan 0.000 0.433 107 D N -0.849 119.582 120.400 0.051 0.000 2.232 107 D HA 0.047 4.687 4.640 0.001 0.000 0.242 107 D C 0.943 177.224 176.300 -0.031 0.000 1.093 107 D CA -0.567 53.465 54.000 0.054 0.000 0.845 107 D CB 0.398 41.198 40.800 0.001 0.000 1.124 107 D HN -0.064 nan 8.370 nan 0.000 0.467 108 F N 3.544 123.354 119.950 -0.233 0.000 2.069 108 F HA -0.184 4.344 4.527 0.001 0.000 0.298 108 F C 1.555 177.212 175.800 -0.239 0.000 1.113 108 F CA 1.682 59.340 58.000 -0.569 0.000 1.214 108 F CB -0.128 38.699 39.000 -0.289 0.000 0.978 108 F HN 0.436 nan 8.300 nan 0.000 0.474 109 D N -0.302 119.881 120.400 -0.362 0.000 2.123 109 D HA -0.167 4.474 4.640 0.001 0.000 0.196 109 D C 2.246 178.368 176.300 -0.296 0.000 0.992 109 D CA 2.128 55.888 54.000 -0.400 0.000 0.833 109 D CB -0.675 40.019 40.800 -0.178 0.000 0.954 109 D HN 0.344 nan 8.370 nan 0.000 0.455 110 T N 0.731 115.147 114.554 -0.229 0.000 2.708 110 T HA -0.170 4.181 4.350 0.001 0.000 0.266 110 T C 1.775 176.322 174.700 -0.256 0.000 1.037 110 T CA 0.794 62.735 62.100 -0.265 0.000 1.146 110 T CB -0.580 68.093 68.868 -0.324 0.000 0.865 110 T HN 0.147 nan 8.240 nan 0.000 0.435 111 F N 0.864 120.645 119.950 -0.280 0.000 2.095 111 F HA -0.142 4.386 4.527 0.001 0.000 0.298 111 F C 2.214 177.896 175.800 -0.196 0.000 1.104 111 F CA 0.997 58.937 58.000 -0.102 0.000 1.232 111 F CB -0.574 38.330 39.000 -0.160 0.000 0.987 111 F HN 0.137 nan 8.300 nan 0.000 0.475 112 Y N 1.274 121.298 120.300 -0.460 0.000 2.081 112 Y HA -0.347 4.204 4.550 0.001 0.000 0.280 112 Y C 2.635 178.323 175.900 -0.353 0.000 1.163 112 Y CA 2.472 60.271 58.100 -0.501 0.000 1.135 112 Y CB -0.755 37.241 38.460 -0.773 0.000 0.970 112 Y HN 0.206 nan 8.280 nan 0.000 0.498 113 Q N -0.187 119.552 119.800 -0.103 0.000 2.045 113 Q HA -0.279 4.062 4.340 0.001 0.000 0.206 113 Q C 2.334 178.226 176.000 -0.181 0.000 0.991 113 Q CA 2.141 57.891 55.803 -0.089 0.000 0.851 113 Q CB -0.305 28.374 28.738 -0.098 0.000 0.911 113 Q HN 0.584 nan 8.270 nan 0.000 0.418 114 E N -0.166 119.895 120.200 -0.231 0.000 2.106 114 E HA -0.181 4.170 4.350 0.001 0.000 0.192 114 E C 1.935 178.403 176.600 -0.220 0.000 0.984 114 E CA 0.772 57.057 56.400 -0.192 0.000 0.806 114 E CB -0.028 29.601 29.700 -0.119 0.000 0.750 114 E HN 0.367 nan 8.360 nan 0.000 0.458 115 A N 1.549 124.155 122.820 -0.357 0.000 1.877 115 A HA -0.187 4.134 4.320 0.001 0.000 0.216 115 A C 2.145 179.664 177.584 -0.109 0.000 1.186 115 A CA 1.141 53.056 52.037 -0.204 0.000 0.620 115 A CB -0.443 18.239 19.000 -0.530 0.000 0.822 115 A HN 0.104 nan 8.150 nan 0.000 0.443 116 R N -0.492 119.839 120.500 -0.281 0.000 2.083 116 R HA -0.132 4.208 4.340 0.001 0.000 0.237 116 R C 2.143 178.391 176.300 -0.087 0.000 1.137 116 R CA 1.629 57.622 56.100 -0.179 0.000 0.951 116 R CB -0.849 29.332 30.300 -0.198 0.000 0.851 116 R HN 0.617 nan 8.270 nan 0.000 0.434 117 L N 0.184 121.347 121.223 -0.100 0.000 2.017 117 L HA -0.197 4.144 4.340 0.001 0.000 0.208 117 L C 2.495 179.309 176.870 -0.094 0.000 1.073 117 L CA 1.281 56.072 54.840 -0.083 0.000 0.745 117 L CB -0.508 41.500 42.059 -0.085 0.000 0.894 117 L HN 0.142 nan 8.230 nan 0.000 0.432 118 I N -0.111 120.385 120.570 -0.124 0.000 2.208 118 I HA -0.321 3.850 4.170 0.001 0.000 0.245 118 I C 2.416 178.444 176.117 -0.148 0.000 1.097 118 I CA 1.556 62.748 61.300 -0.181 0.000 1.363 118 I CB -0.223 37.578 38.000 -0.331 0.000 1.051 118 I HN 0.179 nan 8.210 nan 0.000 0.413 119 I N 0.399 120.937 120.570 -0.054 0.000 2.315 119 I HA -0.239 3.932 4.170 0.001 0.000 0.248 119 I C 0.948 177.051 176.117 -0.023 0.000 1.117 119 I CA 1.115 62.425 61.300 0.017 0.000 1.404 119 I CB -0.354 37.721 38.000 0.126 0.000 1.071 119 I HN 0.170 nan 8.210 nan 0.000 0.419 120 D N 1.764 122.142 120.400 -0.036 0.000 2.395 120 D HA 0.273 4.914 4.640 0.001 0.000 0.250 120 D C 0.252 176.512 176.300 -0.066 0.000 1.203 120 D CA 0.307 54.284 54.000 -0.039 0.000 0.872 120 D CB 0.019 40.802 40.800 -0.029 0.000 0.941 120 D HN 0.304 nan 8.370 nan 0.000 0.504 140 D N 0.814 121.104 120.400 -0.182 0.000 2.352 140 D HA 0.305 4.945 4.640 0.001 0.000 0.245 140 D C 0.164 176.477 176.300 0.022 0.000 1.224 140 D CA -0.371 53.570 54.000 -0.098 0.000 0.879 140 D CB 0.448 41.223 40.800 -0.041 0.000 1.057 140 D HN 0.211 nan 8.370 nan 0.000 0.491 141 Y N 1.131 121.408 120.300 -0.038 0.000 2.607 141 Y HA 0.320 4.870 4.550 0.001 0.000 0.266 141 Y C 1.786 177.333 175.900 -0.588 0.000 1.178 141 Y CA -1.063 56.988 58.100 -0.082 0.000 1.226 141 Y CB 0.289 38.865 38.460 0.193 0.000 1.144 141 Y HN 0.447 nan 8.280 nan 0.000 0.528 142 G N 1.582 109.782 108.800 -1.000 0.000 3.284 142 G HA2 0.409 4.370 3.960 0.001 0.000 0.251 142 G HA3 0.409 4.370 3.960 0.001 0.000 0.251 142 G C -0.243 174.326 174.900 -0.550 0.000 0.913 142 G CA 0.201 44.558 45.100 -1.238 0.000 1.947 142 G HN 0.204 nan 8.290 nan 0.000 0.635 143 L N 0.206 121.148 121.223 -0.469 0.000 2.518 143 L HA 0.604 4.945 4.340 0.001 0.000 0.257 143 L C -0.365 176.292 176.870 -0.354 0.000 0.980 143 L CA -1.246 53.314 54.840 -0.468 0.000 0.837 143 L CB 2.534 44.111 42.059 -0.803 0.000 1.410 143 L HN 0.272 nan 8.230 nan 0.000 0.410 144 I N -0.225 120.220 120.570 -0.208 0.000 3.002 144 I HA 0.713 4.884 4.170 0.001 0.000 0.310 144 I C -1.510 174.615 176.117 0.013 0.000 1.087 144 I CA -0.972 60.316 61.300 -0.020 0.000 1.017 144 I CB 2.535 40.553 38.000 0.030 0.000 1.226 144 I HN 0.504 nan 8.210 nan 0.000 0.443 145 L N 4.370 125.696 121.223 0.172 0.000 2.381 145 L HA 0.633 4.974 4.340 0.001 0.000 0.274 145 L C -1.647 175.317 176.870 0.158 0.000 0.988 145 L CA -0.710 54.241 54.840 0.186 0.000 0.824 145 L CB 1.918 44.156 42.059 0.297 0.000 1.263 145 L HN 0.717 nan 8.230 nan 0.000 0.410 146 L N 4.145 125.463 121.223 0.158 0.000 2.333 146 L HA 0.568 4.908 4.340 0.001 0.000 0.280 146 L C -0.613 176.379 176.870 0.204 0.000 1.004 146 L CA -0.062 54.881 54.840 0.171 0.000 0.820 146 L CB 1.971 44.133 42.059 0.170 0.000 1.247 146 L HN 0.652 nan 8.230 nan 0.000 0.416 147 S N 4.226 120.030 115.700 0.173 0.000 2.474 147 S HA 0.795 5.266 4.470 0.001 0.000 0.321 147 S C -0.373 174.350 174.600 0.206 0.000 1.080 147 S CA -0.426 57.857 58.200 0.139 0.000 1.106 147 S CB 1.130 64.351 63.200 0.034 0.000 0.984 147 S HN 0.787 nan 8.310 nan 0.000 0.464 148 A N 3.865 126.845 122.820 0.266 0.000 2.290 148 A HA 0.685 5.005 4.320 0.001 0.000 0.310 148 A C 0.329 178.055 177.584 0.235 0.000 1.202 148 A CA -0.641 51.601 52.037 0.341 0.000 0.837 148 A CB 0.529 19.858 19.000 0.548 0.000 1.139 148 A HN 1.004 nan 8.150 nan 0.000 0.509 149 T N 0.786 115.493 114.554 0.255 0.000 3.317 149 T HA 0.453 4.804 4.350 0.001 0.000 0.361 149 T C -2.272 172.566 174.700 0.231 0.000 1.499 149 T CA -1.330 60.902 62.100 0.220 0.000 1.529 149 T CB 1.029 70.019 68.868 0.202 0.000 0.997 149 T HN 0.376 nan 8.240 nan 0.000 0.624 150 P HA 0.036 nan 4.420 nan 0.000 0.228 150 P C 0.323 177.728 177.300 0.175 0.000 1.151 150 P CA 0.770 64.003 63.100 0.222 0.000 0.770 150 P CB 0.219 32.081 31.700 0.271 0.000 0.786 151 D N -0.775 119.723 120.400 0.163 0.000 2.368 151 D HA 0.108 4.748 4.640 0.001 0.000 0.218 151 D C 0.126 176.517 176.300 0.152 0.000 1.112 151 D CA -0.064 54.019 54.000 0.138 0.000 0.834 151 D CB 0.414 41.285 40.800 0.117 0.000 0.953 151 D HN 0.141 nan 8.370 nan 0.000 0.505 152 L N 1.682 123.018 121.223 0.188 0.000 2.295 152 L HA 0.271 4.612 4.340 0.001 0.000 0.281 152 L C -1.159 175.863 176.870 0.254 0.000 1.018 152 L CA -1.003 53.973 54.840 0.227 0.000 0.841 152 L CB 0.613 42.830 42.059 0.264 0.000 1.218 152 L HN -0.171 nan 8.230 nan 0.000 0.424 153 Y N 6.666 127.008 120.300 0.071 0.000 2.319 153 Y HA 0.572 5.123 4.550 0.001 0.000 0.328 153 Y C -0.847 175.108 175.900 0.092 0.000 1.133 153 Y CA -1.003 57.085 58.100 -0.019 0.000 1.265 153 Y CB 0.620 39.063 38.460 -0.028 0.000 1.218 153 Y HN 0.536 nan 8.280 nan 0.000 0.508 154 F N 1.314 120.915 119.950 -0.581 0.000 2.645 154 F HA 0.516 5.044 4.527 0.001 0.000 0.310 154 F C 0.104 175.498 175.800 -0.676 0.000 1.102 154 F CA -0.557 57.115 58.000 -0.545 0.000 0.952 154 F CB 1.188 40.064 39.000 -0.205 0.000 1.326 154 F HN 0.310 nan 8.300 nan 0.000 0.456 155 T N -2.406 112.037 114.554 -0.184 0.000 3.023 155 T HA 0.407 4.758 4.350 0.001 0.000 0.253 155 T C 0.155 174.922 174.700 0.112 0.000 1.038 155 T CA 0.423 62.462 62.100 -0.102 0.000 0.962 155 T CB -0.109 68.692 68.868 -0.112 0.000 1.018 155 T HN 0.854 nan 8.240 nan 0.000 0.521 156 S N 0.041 115.871 115.700 0.216 0.000 2.562 156 S HA 0.657 5.128 4.470 0.001 0.000 0.274 156 S C -1.897 172.646 174.600 -0.094 0.000 1.160 156 S CA -0.858 57.400 58.200 0.097 0.000 0.933 156 S CB 0.968 64.177 63.200 0.015 0.000 1.100 156 S HN 0.371 nan 8.310 nan 0.000 0.468 157 I N 3.779 124.225 120.570 -0.206 0.000 2.499 157 I HA 0.408 4.579 4.170 0.001 0.000 0.288 157 I C -0.183 175.838 176.117 -0.160 0.000 1.048 157 I CA -0.544 60.559 61.300 -0.328 0.000 1.062 157 I CB 2.551 40.161 38.000 -0.651 0.000 1.238 157 I HN 0.754 nan 8.210 nan 0.000 0.426 158 T N 2.162 116.641 114.554 -0.125 0.000 2.823 158 T HA 0.704 5.054 4.350 0.001 0.000 0.279 158 T C 0.177 174.824 174.700 -0.088 0.000 0.998 158 T CA -0.644 61.407 62.100 -0.082 0.000 0.994 158 T CB 1.719 70.552 68.868 -0.059 0.000 0.960 158 T HN 0.652 nan 8.240 nan 0.000 0.448 159 G N 1.983 110.739 108.800 -0.074 0.000 2.547 159 G HA2 0.542 4.502 3.960 0.001 0.000 0.291 159 G HA3 0.542 4.502 3.960 0.001 0.000 0.291 159 G C 0.402 175.262 174.900 -0.067 0.000 1.211 159 G CA -0.374 44.682 45.100 -0.073 0.000 0.950 159 G HN 1.121 nan 8.290 nan 0.000 0.504 160 T N -2.309 112.204 114.554 -0.067 0.000 2.732 160 T HA 0.472 4.823 4.350 0.001 0.000 0.287 160 T C -0.051 174.609 174.700 -0.067 0.000 0.993 160 T CA -0.403 61.659 62.100 -0.063 0.000 0.966 160 T CB 1.302 70.133 68.868 -0.062 0.000 1.047 160 T HN 0.529 nan 8.240 nan 0.000 0.527 161 Q N -0.344 119.419 119.800 -0.063 0.000 2.295 161 Q HA 0.202 4.543 4.340 0.001 0.000 0.259 161 Q C 0.556 176.521 176.000 -0.059 0.000 0.966 161 Q CA -0.427 55.337 55.803 -0.065 0.000 0.763 161 Q CB 1.872 30.575 28.738 -0.058 0.000 1.283 161 Q HN 0.985 nan 8.270 nan 0.000 0.445 162 E N 3.581 123.739 120.200 -0.071 0.000 2.028 162 E HA -0.088 4.262 4.350 0.001 0.000 0.191 162 E C -0.248 176.329 176.600 -0.040 0.000 0.988 162 E CA 1.210 57.573 56.400 -0.061 0.000 0.799 162 E CB 0.408 30.057 29.700 -0.085 0.000 0.755 162 E HN 0.551 nan 8.360 nan 0.000 0.447 163 K N -1.440 118.938 120.400 -0.036 0.000 2.378 163 K HA 0.343 4.663 4.320 0.001 0.000 0.244 163 K C 0.668 177.262 176.600 -0.010 0.000 1.039 163 K CA -0.929 55.350 56.287 -0.014 0.000 0.863 163 K CB 1.087 33.589 32.500 0.003 0.000 1.326 163 K HN -0.176 nan 8.250 nan 0.000 0.460 164 R N 0.665 121.166 120.500 0.002 0.000 2.103 164 R HA -0.148 4.192 4.340 0.001 0.000 0.242 164 R C 1.751 178.055 176.300 0.007 0.000 1.142 164 R CA 2.540 58.641 56.100 0.002 0.000 0.960 164 R CB -0.366 29.942 30.300 0.014 0.000 0.858 164 R HN 0.818 nan 8.270 nan 0.000 0.439 165 S N -0.994 114.729 115.700 0.040 0.000 2.607 165 S HA 0.171 4.641 4.470 0.001 0.000 0.224 165 S C 0.784 175.439 174.600 0.092 0.000 0.969 165 S CA 0.302 58.555 58.200 0.088 0.000 0.927 165 S CB 0.260 63.545 63.200 0.141 0.000 0.772 165 S HN 0.690 nan 8.310 nan 0.000 0.533 166 G N 1.080 109.890 108.800 0.017 0.000 2.498 166 G HA2 -0.098 3.862 3.960 0.001 0.000 0.651 166 G HA3 -0.098 3.862 3.960 0.001 0.000 0.651 166 G C -1.106 173.773 174.900 -0.035 0.000 1.284 166 G CA -0.766 44.326 45.100 -0.014 0.000 0.950 166 G HN 0.334 nan 8.290 nan 0.000 0.511 167 N N 0.495 119.149 118.700 -0.078 0.000 2.340 167 N HA 0.107 4.848 4.740 0.001 0.000 0.236 167 N C 1.438 176.810 175.510 -0.231 0.000 1.296 167 N CA -0.143 52.799 53.050 -0.179 0.000 0.896 167 N CB 0.258 38.618 38.487 -0.211 0.000 1.127 167 N HN 0.545 nan 8.380 nan 0.000 0.442 168 N N -0.165 118.248 118.700 -0.478 0.000 2.244 168 N HA -0.083 4.658 4.740 0.001 0.000 0.183 168 N C -0.207 175.073 175.510 -0.382 0.000 1.016 168 N CA 1.248 53.883 53.050 -0.692 0.000 0.866 168 N CB -0.089 37.708 38.487 -1.150 0.000 0.980 168 N HN 0.630 nan 8.380 nan 0.000 0.430 169 Y N -2.652 117.560 120.300 -0.146 0.000 2.638 169 Y HA 0.606 5.157 4.550 0.001 0.000 0.335 169 Y C -2.956 172.941 175.900 -0.004 0.000 1.155 169 Y CA -3.070 55.007 58.100 -0.039 0.000 1.046 169 Y CB -0.008 38.429 38.460 -0.039 0.000 1.303 169 Y HN -0.273 nan 8.280 nan 0.000 0.460 170 P HA 0.115 nan 4.420 nan 0.000 0.262 170 P C -0.906 176.483 177.300 0.149 0.000 1.182 170 P CA 0.510 63.691 63.100 0.135 0.000 0.761 170 P CB 0.428 32.208 31.700 0.133 0.000 0.795 171 L N 4.324 125.584 121.223 0.062 0.000 2.307 171 L HA 0.481 4.822 4.340 0.001 0.000 0.284 171 L C -0.102 176.798 176.870 0.050 0.000 1.023 171 L CA -0.767 54.109 54.840 0.060 0.000 0.810 171 L CB 0.927 42.985 42.059 -0.001 0.000 1.231 171 L HN 0.198 nan 8.230 nan 0.000 0.423 172 L N 3.506 124.775 121.223 0.077 0.000 2.333 172 L HA 0.580 4.921 4.340 0.001 0.000 0.263 172 L C -0.395 176.540 176.870 0.108 0.000 1.014 172 L CA -0.429 54.464 54.840 0.089 0.000 0.820 172 L CB 1.921 44.042 42.059 0.104 0.000 1.352 172 L HN 0.480 nan 8.230 nan 0.000 0.421 173 N N 0.806 119.592 118.700 0.143 0.000 2.371 173 N HA 0.712 5.452 4.740 0.001 0.000 0.291 173 N C -1.414 174.307 175.510 0.351 0.000 1.053 173 N CA -0.453 52.704 53.050 0.178 0.000 0.870 173 N CB 2.605 41.093 38.487 0.001 0.000 1.503 173 N HN 0.696 nan 8.380 nan 0.000 0.485 174 A N 1.061 124.085 122.820 0.340 0.000 2.330 174 A HA 0.857 5.177 4.320 0.001 0.000 0.327 174 A C 0.357 178.111 177.584 0.284 0.000 1.155 174 A CA -0.483 51.700 52.037 0.243 0.000 0.803 174 A CB 1.160 20.212 19.000 0.087 0.000 1.208 174 A HN 0.626 nan 8.150 nan 0.000 0.477 175 G N 0.297 109.102 108.800 0.008 0.000 2.938 175 G HA2 0.507 4.468 3.960 0.001 0.000 0.258 175 G HA3 0.507 4.468 3.960 0.001 0.000 0.258 175 G C -0.384 174.486 174.900 -0.049 0.000 1.356 175 G CA -0.779 44.269 45.100 -0.087 0.000 1.052 175 G HN 0.806 nan 8.290 nan 0.000 0.550 176 K N 0.202 120.616 120.400 0.022 0.000 2.412 176 K HA 0.440 4.761 4.320 0.001 0.000 0.281 176 K C 0.350 176.959 176.600 0.014 0.000 1.027 176 K CA -0.248 56.082 56.287 0.071 0.000 0.989 176 K CB 0.538 33.102 32.500 0.108 0.000 0.935 176 K HN 0.482 nan 8.250 nan 0.000 0.475 177 A N 4.793 127.639 122.820 0.043 0.000 2.454 177 A HA 0.321 4.641 4.320 0.001 0.000 0.260 177 A C -0.551 176.980 177.584 -0.087 0.000 1.106 177 A CA -0.207 51.834 52.037 0.007 0.000 0.780 177 A CB -0.017 19.035 19.000 0.086 0.000 1.044 177 A HN 0.651 nan 8.150 nan 0.000 0.498 178 I N 1.960 122.435 120.570 -0.158 0.000 2.802 178 I HA 0.405 4.576 4.170 0.001 0.000 0.298 178 I C -0.714 175.290 176.117 -0.190 0.000 1.176 178 I CA -0.430 60.717 61.300 -0.254 0.000 1.025 178 I CB 2.105 39.759 38.000 -0.577 0.000 1.243 178 I HN 0.572 nan 8.210 nan 0.000 0.424 179 I N 5.894 126.366 120.570 -0.163 0.000 2.371 179 I HA 0.388 4.559 4.170 0.001 0.000 0.290 179 I C -0.113 175.935 176.117 -0.115 0.000 1.028 179 I CA 0.049 61.279 61.300 -0.116 0.000 1.345 179 I CB 0.351 38.297 38.000 -0.090 0.000 1.407 179 I HN 0.309 nan 8.210 nan 0.000 0.501 180 R N 5.501 125.948 120.500 -0.088 0.000 2.435 180 R HA 0.359 4.699 4.340 0.001 0.000 0.308 180 R C -0.633 175.639 176.300 -0.046 0.000 0.975 180 R CA -0.695 55.364 56.100 -0.067 0.000 0.867 180 R CB 1.106 31.371 30.300 -0.058 0.000 1.171 180 R HN 0.567 nan 8.270 nan 0.000 0.470 181 E N 1.470 121.647 120.200 -0.039 0.000 2.297 181 E HA -0.273 4.078 4.350 0.001 0.000 0.228 181 E C 0.632 177.213 176.600 -0.032 0.000 1.213 181 E CA 0.668 57.049 56.400 -0.030 0.000 0.712 181 E CB -1.000 28.687 29.700 -0.023 0.000 1.202 181 E HN 1.178 nan 8.360 nan 0.000 0.376 182 G N -0.210 108.567 108.800 -0.038 0.000 2.205 182 G HA2 -0.357 3.604 3.960 0.001 0.000 0.261 182 G HA3 -0.357 3.604 3.960 0.001 0.000 0.261 182 G C 0.144 175.019 174.900 -0.042 0.000 0.980 182 G CA 0.535 45.611 45.100 -0.039 0.000 0.632 182 G HN 0.210 nan 8.290 nan 0.000 0.533 183 R N -0.329 120.145 120.500 -0.044 0.000 2.445 183 R HA 0.556 4.896 4.340 0.001 0.000 0.308 183 R C -0.356 175.912 176.300 -0.053 0.000 0.961 183 R CA -1.067 55.007 56.100 -0.043 0.000 0.862 183 R CB 1.813 32.093 30.300 -0.033 0.000 1.144 183 R HN 0.223 nan 8.270 nan 0.000 0.447 184 L N 4.253 125.442 121.223 -0.057 0.000 2.418 184 L HA 0.115 4.455 4.340 0.001 0.000 0.274 184 L C -0.023 176.825 176.870 -0.037 0.000 1.135 184 L CA 0.184 54.986 54.840 -0.063 0.000 0.870 184 L CB 0.669 42.680 42.059 -0.080 0.000 1.154 184 L HN 0.504 nan 8.230 nan 0.000 0.462 188 I N 1.479 122.163 120.570 0.191 0.000 2.439 188 I HA 0.677 4.847 4.170 0.001 0.000 0.285 188 I C 0.424 176.806 176.117 0.442 0.000 1.021 188 I CA -0.473 61.029 61.300 0.336 0.000 1.091 188 I CB 1.943 40.152 38.000 0.348 0.000 1.242 188 I HN 0.661 nan 8.210 nan 0.000 0.439 192 I N -0.952 119.592 120.570 -0.044 0.000 3.145 192 I HA 0.684 4.854 4.170 0.001 0.000 0.313 192 I C -0.565 175.531 176.117 -0.034 0.000 1.122 192 I CA -1.061 60.220 61.300 -0.032 0.000 0.987 192 I CB 1.278 39.217 38.000 -0.101 0.000 1.236 192 I HN 0.606 nan 8.210 nan 0.000 0.453 193 H N 2.249 121.276 119.070 -0.071 0.000 2.604 193 H HA 0.271 4.828 4.556 0.001 0.000 0.306 193 H C 0.300 175.473 175.328 -0.259 0.000 1.075 193 H CA 0.264 56.212 56.048 -0.166 0.000 1.357 193 H CB 0.662 30.311 29.762 -0.188 0.000 1.426 193 H HN 0.735 nan 8.280 nan 0.000 0.470 194 H N 3.600 122.426 119.070 -0.406 0.000 2.491 194 H HA -0.053 4.503 4.556 0.001 0.000 0.290 194 H C 1.817 176.799 175.328 -0.578 0.000 1.050 194 H CA 1.209 56.849 56.048 -0.681 0.000 1.309 194 H CB -0.149 28.817 29.762 -1.325 0.000 1.392 194 H HN 0.902 nan 8.280 nan 0.000 0.554 195 G N -0.915 107.861 108.800 -0.039 0.000 2.448 195 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 195 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 195 G C 0.999 175.902 174.900 0.005 0.000 1.127 195 G CA 0.631 45.739 45.100 0.015 0.000 0.766 195 G HN 0.320 nan 8.290 nan 0.000 0.552 196 F N -0.379 119.620 119.950 0.082 0.000 2.653 196 F HA 0.498 5.025 4.527 0.001 0.000 0.288 196 F C 0.790 176.447 175.800 -0.238 0.000 1.121 196 F CA -1.028 56.912 58.000 -0.100 0.000 1.384 196 F CB 0.393 39.362 39.000 -0.050 0.000 1.115 196 F HN -0.111 nan 8.300 nan 0.000 0.599 197 I N 0.275 120.823 120.570 -0.037 0.000 2.534 197 I HA 0.257 4.427 4.170 0.001 0.000 0.288 197 I C -0.998 175.113 176.117 -0.011 0.000 1.077 197 I CA -0.680 60.521 61.300 -0.166 0.000 1.051 197 I CB 1.902 39.650 38.000 -0.419 0.000 1.234 197 I HN -0.210 nan 8.210 nan 0.000 0.425 198 D N 3.594 124.182 120.400 0.313 0.000 2.442 198 D HA 0.279 4.920 4.640 0.001 0.000 0.254 198 D C 1.126 177.512 176.300 0.144 0.000 1.069 198 D CA -0.407 53.726 54.000 0.222 0.000 1.017 198 D CB 1.477 42.469 40.800 0.321 0.000 1.172 198 D HN 0.643 nan 8.370 nan 0.000 0.561 199 G N -0.394 108.452 108.800 0.077 0.000 2.505 199 G HA2 -0.357 3.604 3.960 0.001 0.000 0.220 199 G HA3 -0.357 3.604 3.960 0.001 0.000 0.220 199 G C 1.349 176.305 174.900 0.094 0.000 1.145 199 G CA 1.745 46.893 45.100 0.080 0.000 0.761 199 G HN 0.656 nan 8.290 nan 0.000 0.571 200 H N 0.611 119.659 119.070 -0.037 0.000 2.289 200 H HA -0.199 4.358 4.556 0.001 0.000 0.294 200 H C 2.445 177.708 175.328 -0.107 0.000 1.095 200 H CA 2.520 58.485 56.048 -0.138 0.000 1.256 200 H CB -0.404 29.167 29.762 -0.317 0.000 1.359 200 H HN 0.587 nan 8.280 nan 0.000 0.487 201 H N -0.689 118.477 119.070 0.161 0.000 2.423 201 H HA 0.007 4.563 4.556 0.001 0.000 0.297 201 H C 2.426 177.963 175.328 0.347 0.000 1.075 201 H CA 1.124 57.307 56.048 0.225 0.000 1.342 201 H CB -0.031 29.880 29.762 0.249 0.000 1.395 201 H HN 0.295 nan 8.280 nan 0.000 0.530 202 L N -0.517 120.932 121.223 0.378 0.000 2.056 202 L HA -0.177 4.164 4.340 0.001 0.000 0.207 202 L C 2.629 179.750 176.870 0.419 0.000 1.078 202 L CA 1.219 56.315 54.840 0.427 0.000 0.749 202 L CB -0.411 41.840 42.059 0.320 0.000 0.901 202 L HN 0.265 nan 8.230 nan 0.000 0.433 203 S N 0.082 115.919 115.700 0.228 0.000 2.356 203 S HA -0.183 4.288 4.470 0.001 0.000 0.223 203 S C 1.954 176.621 174.600 0.112 0.000 1.032 203 S CA 1.177 59.470 58.200 0.154 0.000 1.005 203 S CB -0.207 63.011 63.200 0.030 0.000 0.867 203 S HN 0.239 nan 8.310 nan 0.000 0.449 204 L N 0.999 122.236 121.223 0.022 0.000 2.046 204 L HA 0.068 4.409 4.340 0.001 0.000 0.208 204 L C 1.961 178.848 176.870 0.029 0.000 1.077 204 L CA 1.848 56.689 54.840 0.002 0.000 0.747 204 L CB -1.489 40.552 42.059 -0.030 0.000 0.896 204 L HN 0.508 nan 8.230 nan 0.000 0.432 205 F N -0.743 119.157 119.950 -0.083 0.000 2.065 205 F HA -0.336 4.192 4.527 0.001 0.000 0.298 205 F C 2.234 177.858 175.800 -0.292 0.000 1.112 205 F CA 1.952 59.747 58.000 -0.341 0.000 1.212 205 F CB -0.592 38.028 39.000 -0.633 0.000 0.975 205 F HN 0.144 nan 8.300 nan 0.000 0.476 206 Y N -0.031 120.282 120.300 0.021 0.000 2.242 206 Y HA -0.182 4.368 4.550 0.001 0.000 0.291 206 Y C 2.420 178.244 175.900 -0.126 0.000 1.137 206 Y CA 1.381 59.446 58.100 -0.059 0.000 1.181 206 Y CB -0.517 37.995 38.460 0.088 0.000 0.989 206 Y HN -0.027 nan 8.280 nan 0.000 0.527 207 K N 1.269 121.702 120.400 0.056 0.000 2.009 207 K HA -0.177 4.143 4.320 0.001 0.000 0.210 207 K C 1.695 178.253 176.600 -0.069 0.000 1.049 207 K CA 1.693 57.980 56.287 -0.000 0.000 0.929 207 K CB -0.298 32.203 32.500 0.002 0.000 0.714 207 K HN 0.189 nan 8.250 nan 0.000 0.440 208 K N -0.306 120.002 120.400 -0.154 0.000 2.057 208 K HA -0.084 4.237 4.320 0.001 0.000 0.207 208 K C 2.022 178.488 176.600 -0.224 0.000 1.049 208 K CA 1.419 57.592 56.287 -0.191 0.000 0.931 208 K CB -0.221 32.119 32.500 -0.267 0.000 0.714 208 K HN -0.063 nan 8.250 nan 0.000 0.440 209 V N 1.659 121.344 119.914 -0.382 0.000 2.255 209 V HA -0.284 3.836 4.120 0.001 0.000 0.247 209 V C 2.369 178.422 176.094 -0.068 0.000 1.051 209 V CA 2.096 64.207 62.300 -0.315 0.000 1.018 209 V CB -0.456 31.084 31.823 -0.472 0.000 0.641 209 V HN 0.419 nan 8.190 nan 0.000 0.445 210 E N 0.029 120.206 120.200 -0.038 0.000 2.051 210 E HA -0.281 4.069 4.350 0.001 0.000 0.192 210 E C 1.887 178.501 176.600 0.023 0.000 0.991 210 E CA 1.591 58.004 56.400 0.020 0.000 0.799 210 E CB -0.165 29.553 29.700 0.031 0.000 0.748 210 E HN 0.588 nan 8.360 nan 0.000 0.449 211 D N -0.095 120.311 120.400 0.011 0.000 2.172 211 D HA -0.205 4.435 4.640 0.001 0.000 0.196 211 D C 1.529 177.856 176.300 0.046 0.000 0.999 211 D CA 0.986 54.997 54.000 0.018 0.000 0.856 211 D CB -0.349 40.459 40.800 0.013 0.000 0.934 211 D HN 0.263 nan 8.370 nan 0.000 0.453 212 F N 0.191 120.095 119.950 -0.076 0.000 2.367 212 F HA 0.073 4.601 4.527 0.001 0.000 0.298 212 F C 1.893 177.673 175.800 -0.033 0.000 1.094 212 F CA 0.774 58.731 58.000 -0.070 0.000 1.409 212 F CB 0.180 39.111 39.000 -0.115 0.000 1.064 212 F HN -0.105 nan 8.300 nan 0.000 0.528 213 L N -0.893 120.358 121.223 0.047 0.000 2.556 213 L HA 0.178 4.519 4.340 0.001 0.000 0.226 213 L C 0.054 176.925 176.870 0.001 0.000 1.089 213 L CA -0.002 54.870 54.840 0.052 0.000 0.864 213 L CB -0.091 42.074 42.059 0.178 0.000 1.067 213 L HN -0.056 nan 8.230 nan 0.000 0.477 214 K N 0.000 120.389 120.400 -0.019 0.000 2.780 214 K HA 0.000 4.321 4.320 0.001 0.000 0.191 214 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 214 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543