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 2ez2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYPAEPFRI KSVETVSMIP RDERLKKMQE AGYNTFLLNS KDIYIDLLTD DATA SEQUENCE SGTNAMSDKQ WAGMMMGDEA YAGSENFYHL ERTVQELFGF KHIVPTHQGR DATA SEQUENCE GAENLLSQLA IKPGQYVAGN MYFTTTRYHQ EKNGAVFVDI VRDEAHDAGL DATA SEQUENCE NIAFKGDIDL KKLQKLIDEK GAENIAYICL AVTVNLAGGQ PVSMANMRAV DATA SEQUENCE RELTEAHGIK VFYDATRCVE NAYFIKEQEQ GFENKSIAEI VHEMFSYADG DATA SEQUENCE CTMSGKKDCL VNIGGFLCMN DDEMFSSAKE LVVVYEGMPS YGGLAGRDME DATA SEQUENCE AMAIGLREAM QYEYIEHRVK QVRYLGDKLK AAGVPIVEPV GGHAVFLDAR DATA SEQUENCE RFCEHLTQDE FPAQSLAASI YVETGVRSME RGIISAGRNN VTGEHHRPKL DATA SEQUENCE ETVRLTIPRR VYTYAHMDVV ADGIIKLYQH KEDIRGLKFI YEPKQLRFFT DATA SEQUENCE ARFDYI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 N N 0.158 118.699 118.700 -0.265 0.000 2.142 2 N HA -0.066 4.673 4.740 -0.001 0.000 0.186 2 N C -0.740 174.406 175.510 -0.605 0.000 1.023 2 N CA 1.321 54.018 53.050 -0.589 0.000 0.852 2 N CB 0.202 38.042 38.487 -1.079 0.000 0.998 2 N HN 0.323 nan 8.380 nan 0.000 0.424 3 Y N 0.549 120.849 120.300 0.000 0.000 2.787 3 Y HA 0.389 4.939 4.550 -0.001 0.000 0.352 3 Y C -2.376 173.539 175.900 0.024 0.000 1.027 3 Y CA -3.123 54.958 58.100 -0.031 0.000 1.219 3 Y CB 0.325 38.595 38.460 -0.317 0.000 1.110 3 Y HN -0.028 nan 8.280 nan 0.000 0.614 4 P HA 0.209 nan 4.420 nan 0.000 0.272 4 P C 0.142 177.615 177.300 0.289 0.000 1.223 4 P CA -0.065 63.144 63.100 0.181 0.000 0.784 4 P CB 1.248 33.018 31.700 0.116 0.000 0.923 5 A N 2.160 125.054 122.820 0.124 0.000 2.327 5 A HA 0.170 4.490 4.320 -0.001 0.000 0.255 5 A C 0.094 177.517 177.584 -0.269 0.000 1.099 5 A CA -0.325 51.736 52.037 0.039 0.000 0.801 5 A CB -0.471 18.508 19.000 -0.035 0.000 1.062 5 A HN 0.537 nan 8.150 nan 0.000 0.496 6 E N 1.232 121.071 120.200 -0.602 0.000 2.417 6 E HA 0.211 4.561 4.350 -0.001 0.000 0.261 6 E C -2.029 173.964 176.600 -1.013 0.000 1.000 6 E CA -0.871 54.723 56.400 -1.344 0.000 0.919 6 E CB 0.243 29.038 29.700 -1.509 0.000 0.955 6 E HN 0.337 nan 8.360 nan 0.000 0.455 7 P HA 0.129 nan 4.420 nan 0.000 0.214 7 P C -1.266 175.956 177.300 -0.130 0.000 1.807 7 P CA -0.099 62.808 63.100 -0.323 0.000 0.921 7 P CB -0.570 31.084 31.700 -0.077 0.000 1.835 8 F N -2.495 117.418 119.950 -0.063 0.000 2.858 8 F HA 0.571 5.098 4.527 -0.001 0.000 0.319 8 F C -0.798 174.978 175.800 -0.040 0.000 1.166 8 F CA -1.529 56.452 58.000 -0.032 0.000 0.899 8 F CB 0.803 39.792 39.000 -0.018 0.000 1.332 8 F HN -0.323 nan 8.300 nan 0.000 0.461 9 R N 0.640 121.318 120.500 0.297 0.000 2.856 9 R HA 0.748 5.088 4.340 -0.001 0.000 0.258 9 R C -1.073 175.375 176.300 0.247 0.000 1.066 9 R CA -1.187 55.024 56.100 0.185 0.000 1.045 9 R CB 2.168 32.524 30.300 0.094 0.000 1.178 9 R HN 0.614 nan 8.270 nan 0.000 0.499 10 I N 2.147 122.810 120.570 0.155 0.000 2.396 10 I HA 0.018 4.187 4.170 -0.001 0.000 0.289 10 I C 1.148 177.296 176.117 0.051 0.000 1.056 10 I CA 0.032 61.396 61.300 0.106 0.000 1.365 10 I CB 1.058 39.107 38.000 0.082 0.000 1.407 10 I HN 0.541 nan 8.210 nan 0.000 0.509 11 K N 4.695 125.109 120.400 0.023 0.000 2.128 11 K HA 0.066 4.386 4.320 -0.001 0.000 0.202 11 K C 0.364 176.943 176.600 -0.036 0.000 1.050 11 K CA 0.722 57.005 56.287 -0.006 0.000 0.966 11 K CB 0.327 32.820 32.500 -0.012 0.000 0.759 11 K HN 0.741 nan 8.250 nan 0.000 0.454 12 S N -0.910 114.760 115.700 -0.051 0.000 2.579 12 S HA 0.639 5.108 4.470 -0.001 0.000 0.272 12 S C -0.672 173.897 174.600 -0.052 0.000 1.141 12 S CA -0.491 57.666 58.200 -0.071 0.000 0.843 12 S CB 1.429 64.545 63.200 -0.141 0.000 1.122 12 S HN 0.207 nan 8.310 nan 0.000 0.468 13 V N -1.403 118.485 119.914 -0.043 0.000 3.046 13 V HA 0.835 4.954 4.120 -0.001 0.000 0.316 13 V C -0.730 175.347 176.094 -0.028 0.000 1.104 13 V CA -0.744 61.543 62.300 -0.022 0.000 1.006 13 V CB 1.674 33.502 31.823 0.007 0.000 1.058 13 V HN 1.129 nan 8.190 nan 0.000 0.440 14 E N 0.571 120.762 120.200 -0.016 0.000 2.234 14 E HA 0.411 4.761 4.350 -0.001 0.000 0.266 14 E C -0.734 175.878 176.600 0.021 0.000 0.877 14 E CA -0.616 55.780 56.400 -0.007 0.000 0.758 14 E CB 2.201 31.889 29.700 -0.019 0.000 1.170 14 E HN 1.012 nan 8.360 nan 0.000 0.415 15 T N 1.648 116.222 114.554 0.032 0.000 2.903 15 T HA 0.237 4.587 4.350 -0.001 0.000 0.314 15 T C -0.228 174.523 174.700 0.085 0.000 1.078 15 T CA -0.336 61.800 62.100 0.059 0.000 1.114 15 T CB 0.305 69.205 68.868 0.053 0.000 0.987 15 T HN 0.296 nan 8.240 nan 0.000 0.548 16 V N 1.570 121.563 119.914 0.131 0.000 2.823 16 V HA 0.941 5.060 4.120 -0.001 0.000 0.312 16 V C -0.328 175.898 176.094 0.221 0.000 1.072 16 V CA -0.686 61.733 62.300 0.198 0.000 0.937 16 V CB 2.049 34.026 31.823 0.258 0.000 1.013 16 V HN 0.893 nan 8.190 nan 0.000 0.430 17 S N 3.595 119.434 115.700 0.232 0.000 2.570 17 S HA 0.687 5.157 4.470 -0.001 0.000 0.270 17 S C -0.943 173.687 174.600 0.050 0.000 1.149 17 S CA -0.710 57.544 58.200 0.091 0.000 0.837 17 S CB 1.926 65.153 63.200 0.045 0.000 1.124 17 S HN 1.073 nan 8.310 nan 0.000 0.465 18 M N 3.419 122.932 119.600 -0.146 0.000 2.472 18 M HA 0.653 5.132 4.480 -0.001 0.000 0.331 18 M C -1.175 175.081 176.300 -0.075 0.000 1.170 18 M CA -0.889 54.321 55.300 -0.150 0.000 1.009 18 M CB 0.884 33.261 32.600 -0.372 0.000 1.672 18 M HN 0.780 nan 8.290 nan 0.000 0.453 19 I N 1.563 122.109 120.570 -0.040 0.000 2.525 19 I HA 0.704 4.873 4.170 -0.001 0.000 0.301 19 I C -2.630 173.457 176.117 -0.050 0.000 0.992 19 I CA -2.353 58.932 61.300 -0.024 0.000 1.162 19 I CB 1.319 39.333 38.000 0.022 0.000 1.332 19 I HN 0.461 nan 8.210 nan 0.000 0.458 20 P HA 0.113 nan 4.420 nan 0.000 0.270 20 P C 0.267 177.542 177.300 -0.043 0.000 1.227 20 P CA -0.288 62.788 63.100 -0.039 0.000 0.788 20 P CB 0.533 32.221 31.700 -0.020 0.000 0.926 21 R N 1.030 121.506 120.500 -0.041 0.000 2.080 21 R HA -0.209 4.130 4.340 -0.001 0.000 0.236 21 R C 1.227 177.525 176.300 -0.004 0.000 1.137 21 R CA 2.455 58.532 56.100 -0.037 0.000 0.943 21 R CB -0.819 29.468 30.300 -0.022 0.000 0.846 21 R HN 0.507 nan 8.270 nan 0.000 0.431 22 D N 0.054 120.459 120.400 0.008 0.000 2.149 22 D HA -0.212 4.428 4.640 -0.001 0.000 0.194 22 D C 1.686 178.009 176.300 0.037 0.000 1.001 22 D CA 1.639 55.655 54.000 0.026 0.000 0.849 22 D CB -0.162 40.650 40.800 0.021 0.000 0.939 22 D HN 0.452 nan 8.370 nan 0.000 0.449 23 E N 0.140 120.358 120.200 0.030 0.000 2.046 23 E HA -0.055 4.295 4.350 -0.001 0.000 0.190 23 E C 2.240 178.890 176.600 0.083 0.000 0.982 23 E CA 0.339 56.767 56.400 0.047 0.000 0.800 23 E CB 0.048 29.770 29.700 0.038 0.000 0.756 23 E HN 0.262 nan 8.360 nan 0.000 0.449 24 R N 0.785 121.335 120.500 0.083 0.000 2.119 24 R HA -0.176 4.164 4.340 -0.001 0.000 0.246 24 R C 2.564 179.007 176.300 0.239 0.000 1.146 24 R CA 1.023 57.228 56.100 0.176 0.000 0.962 24 R CB -0.680 29.551 30.300 -0.115 0.000 0.863 24 R HN 0.238 nan 8.270 nan 0.000 0.442 25 L N 1.166 122.472 121.223 0.139 0.000 2.012 25 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 25 L C 2.588 179.529 176.870 0.119 0.000 1.073 25 L CA 1.627 56.560 54.840 0.154 0.000 0.748 25 L CB -0.236 41.901 42.059 0.129 0.000 0.891 25 L HN 0.130 nan 8.230 nan 0.000 0.431 26 K N -0.058 120.396 120.400 0.090 0.000 2.001 26 K HA -0.235 4.085 4.320 -0.001 0.000 0.214 26 K C 2.132 178.749 176.600 0.028 0.000 1.050 26 K CA 1.721 58.041 56.287 0.055 0.000 0.934 26 K CB 0.013 32.543 32.500 0.050 0.000 0.718 26 K HN 0.120 nan 8.250 nan 0.000 0.443 27 K N 0.050 120.489 120.400 0.064 0.000 2.077 27 K HA -0.245 4.074 4.320 -0.001 0.000 0.213 27 K C 2.119 178.684 176.600 -0.059 0.000 1.051 27 K CA 1.793 58.103 56.287 0.038 0.000 0.929 27 K CB -0.412 32.177 32.500 0.149 0.000 0.715 27 K HN 0.253 nan 8.250 nan 0.000 0.451 28 M N 2.203 121.792 119.600 -0.018 0.000 2.117 28 M HA -0.188 4.291 4.480 -0.001 0.000 0.262 28 M C 2.287 178.275 176.300 -0.521 0.000 1.065 28 M CA 1.694 56.889 55.300 -0.175 0.000 1.114 28 M CB -0.437 32.181 32.600 0.031 0.000 1.361 28 M HN 0.276 nan 8.290 nan 0.000 0.408 29 Q N -0.987 118.530 119.800 -0.472 0.000 2.119 29 Q HA -0.201 4.138 4.340 -0.001 0.000 0.201 29 Q C 1.564 177.338 176.000 -0.376 0.000 0.972 29 Q CA 1.881 57.282 55.803 -0.670 0.000 0.847 29 Q CB -0.775 27.846 28.738 -0.195 0.000 0.903 29 Q HN 0.597 nan 8.270 nan 0.000 0.433 30 E N 1.330 121.412 120.200 -0.197 0.000 2.204 30 E HA -0.058 4.292 4.350 -0.001 0.000 0.194 30 E C 1.584 178.119 176.600 -0.109 0.000 0.989 30 E CA 1.062 57.397 56.400 -0.109 0.000 0.824 30 E CB -0.039 29.623 29.700 -0.062 0.000 0.756 30 E HN 0.536 nan 8.360 nan 0.000 0.477 31 A N 0.381 123.110 122.820 -0.152 0.000 2.302 31 A HA 0.351 4.671 4.320 -0.001 0.000 0.219 31 A C 1.547 179.091 177.584 -0.067 0.000 1.243 31 A CA 0.505 52.483 52.037 -0.099 0.000 0.856 31 A CB -0.538 18.393 19.000 -0.114 0.000 0.893 31 A HN 0.273 nan 8.150 nan 0.000 0.491 32 G N -1.573 107.142 108.800 -0.141 0.000 2.198 32 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.260 32 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.260 32 G C 0.314 175.340 174.900 0.209 0.000 1.025 32 G CA 0.278 45.396 45.100 0.029 0.000 0.769 32 G HN 1.071 nan 8.290 nan 0.000 0.507 33 Y N -2.827 117.514 120.300 0.068 0.000 4.409 33 Y HA -0.213 4.337 4.550 -0.001 0.000 0.228 33 Y C 0.954 176.906 175.900 0.087 0.000 1.108 33 Y CA 0.942 59.055 58.100 0.022 0.000 1.955 33 Y CB -1.912 36.479 38.460 -0.116 0.000 1.615 33 Y HN 0.594 nan 8.280 nan 0.000 0.665 34 N N 0.672 119.497 118.700 0.208 0.000 2.446 34 N HA 0.228 4.968 4.740 -0.001 0.000 0.265 34 N C 0.984 176.566 175.510 0.120 0.000 0.975 34 N CA 0.406 53.608 53.050 0.254 0.000 0.928 34 N CB 1.283 40.000 38.487 0.383 0.000 1.160 34 N HN 0.221 nan 8.380 nan 0.000 0.495 35 T N 1.040 115.627 114.554 0.055 0.000 2.737 35 T HA -0.148 4.202 4.350 -0.001 0.000 0.269 35 T C 1.682 176.363 174.700 -0.030 0.000 1.040 35 T CA 1.098 63.149 62.100 -0.082 0.000 1.142 35 T CB -0.568 68.209 68.868 -0.152 0.000 0.861 35 T HN 0.433 nan 8.240 nan 0.000 0.456 36 F N 1.372 121.353 119.950 0.052 0.000 2.307 36 F HA 0.163 4.690 4.527 -0.001 0.000 0.301 36 F C 1.980 177.807 175.800 0.045 0.000 1.076 36 F CA 0.730 58.782 58.000 0.088 0.000 1.383 36 F CB -0.419 38.683 39.000 0.169 0.000 1.055 36 F HN 0.133 nan 8.300 nan 0.000 0.526 37 L N -0.593 120.753 121.223 0.205 0.000 2.558 37 L HA 0.062 4.402 4.340 -0.001 0.000 0.225 37 L C 0.566 177.435 176.870 -0.001 0.000 1.128 37 L CA -0.155 54.743 54.840 0.096 0.000 0.868 37 L CB -0.514 41.598 42.059 0.087 0.000 1.006 37 L HN 0.003 nan 8.230 nan 0.000 0.454 38 L N -0.261 120.919 121.223 -0.072 0.000 2.476 38 L HA 0.149 4.489 4.340 -0.001 0.000 0.255 38 L C 0.270 177.111 176.870 -0.048 0.000 1.218 38 L CA -0.121 54.639 54.840 -0.133 0.000 0.819 38 L CB 0.109 41.968 42.059 -0.334 0.000 1.119 38 L HN 0.082 nan 8.230 nan 0.000 0.485 39 N N -0.565 118.118 118.700 -0.028 0.000 2.405 39 N HA 0.113 4.853 4.740 -0.001 0.000 0.299 39 N C 0.545 176.078 175.510 0.038 0.000 1.075 39 N CA -0.247 52.812 53.050 0.014 0.000 0.884 39 N CB 1.876 40.375 38.487 0.021 0.000 1.194 39 N HN 0.597 nan 8.380 nan 0.000 0.491 40 S N 1.919 117.646 115.700 0.045 0.000 2.387 40 S HA -0.202 4.268 4.470 -0.001 0.000 0.230 40 S C 1.628 176.272 174.600 0.074 0.000 1.035 40 S CA 1.589 59.824 58.200 0.059 0.000 1.014 40 S CB -0.023 63.210 63.200 0.054 0.000 0.836 40 S HN 0.688 nan 8.310 nan 0.000 0.466 41 K N -0.088 120.352 120.400 0.066 0.000 2.211 41 K HA -0.057 4.263 4.320 -0.001 0.000 0.203 41 K C 0.633 177.291 176.600 0.095 0.000 1.050 41 K CA 1.604 57.934 56.287 0.072 0.000 0.945 41 K CB -0.298 32.235 32.500 0.055 0.000 0.732 41 K HN 0.248 nan 8.250 nan 0.000 0.451 42 D N 0.746 121.212 120.400 0.111 0.000 2.328 42 D HA 0.189 4.829 4.640 -0.001 0.000 0.221 42 D C -0.089 176.369 176.300 0.263 0.000 1.072 42 D CA 0.224 54.323 54.000 0.165 0.000 0.850 42 D CB 0.139 41.040 40.800 0.167 0.000 0.922 42 D HN 0.239 nan 8.370 nan 0.000 0.516 43 I N 0.564 121.267 120.570 0.221 0.000 2.441 43 I HA 0.077 4.247 4.170 -0.001 0.000 0.295 43 I C 0.734 176.982 176.117 0.217 0.000 0.994 43 I CA -0.904 60.553 61.300 0.261 0.000 1.144 43 I CB 2.010 40.123 38.000 0.187 0.000 1.314 43 I HN -0.215 nan 8.210 nan 0.000 0.445 44 Y N 7.425 127.760 120.300 0.059 0.000 2.177 44 Y HA 0.335 4.885 4.550 -0.001 0.000 0.291 44 Y C 0.479 176.383 175.900 0.007 0.000 1.117 44 Y CA 0.935 59.048 58.100 0.022 0.000 1.114 44 Y CB 0.311 38.765 38.460 -0.010 0.000 1.017 44 Y HN 0.295 nan 8.280 nan 0.000 0.505 45 I N 1.883 122.192 120.570 -0.436 0.000 2.410 45 I HA 0.169 4.339 4.170 -0.001 0.000 0.286 45 I C -1.181 174.768 176.117 -0.280 0.000 1.009 45 I CA -0.722 60.239 61.300 -0.565 0.000 1.111 45 I CB 1.354 38.824 38.000 -0.885 0.000 1.262 45 I HN -0.011 nan 8.210 nan 0.000 0.443 46 D N 7.749 128.088 120.400 -0.102 0.000 2.479 46 D HA 0.281 4.921 4.640 -0.001 0.000 0.218 46 D C 0.243 176.526 176.300 -0.028 0.000 1.131 46 D CA -0.084 53.907 54.000 -0.015 0.000 0.916 46 D CB 0.805 41.642 40.800 0.062 0.000 1.022 46 D HN 0.426 nan 8.370 nan 0.000 0.515 47 L N 4.006 125.167 121.223 -0.104 0.000 2.848 47 L HA 0.116 4.456 4.340 -0.001 0.000 0.240 47 L C 1.788 178.595 176.870 -0.106 0.000 1.232 47 L CA -0.316 54.460 54.840 -0.108 0.000 1.031 47 L CB 0.157 42.112 42.059 -0.173 0.000 1.338 47 L HN 0.299 nan 8.230 nan 0.000 0.509 48 L N -0.238 120.931 121.223 -0.091 0.000 2.012 48 L HA -0.033 4.307 4.340 -0.001 0.000 0.210 48 L C 0.950 177.761 176.870 -0.098 0.000 1.073 48 L CA 1.927 56.678 54.840 -0.147 0.000 0.748 48 L CB 0.033 41.997 42.059 -0.158 0.000 0.891 48 L HN 0.348 nan 8.230 nan 0.000 0.431 49 T N -2.207 112.341 114.554 -0.010 0.000 2.885 49 T HA 0.224 4.573 4.350 -0.001 0.000 0.322 49 T C -0.604 174.149 174.700 0.089 0.000 1.387 49 T CA -0.146 61.989 62.100 0.059 0.000 1.041 49 T CB 0.942 69.885 68.868 0.124 0.000 1.287 49 T HN 0.381 nan 8.240 nan 0.000 0.491 50 D N 1.388 121.863 120.400 0.125 0.000 2.325 50 D HA 0.134 4.774 4.640 -0.001 0.000 0.225 50 D C 0.430 176.794 176.300 0.107 0.000 1.096 50 D CA -0.171 53.905 54.000 0.127 0.000 0.844 50 D CB 0.223 41.125 40.800 0.169 0.000 0.925 50 D HN 0.231 nan 8.370 nan 0.000 0.513 51 S N -0.217 115.551 115.700 0.114 0.000 2.404 51 S HA 0.469 4.939 4.470 -0.001 0.000 0.309 51 S C 1.220 175.873 174.600 0.088 0.000 1.076 51 S CA 0.231 58.492 58.200 0.102 0.000 1.095 51 S CB -0.062 63.223 63.200 0.141 0.000 0.972 51 S HN 0.510 nan 8.310 nan 0.000 0.484 52 G N 3.659 112.496 108.800 0.062 0.000 2.162 52 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 52 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 52 G C 0.585 175.513 174.900 0.046 0.000 0.976 52 G CA 0.757 45.886 45.100 0.049 0.000 0.655 52 G HN 1.174 nan 8.290 nan 0.000 0.533 53 T N -1.910 112.674 114.554 0.051 0.000 3.092 53 T HA 0.305 4.655 4.350 -0.001 0.000 0.258 53 T C 0.655 175.367 174.700 0.019 0.000 1.031 53 T CA 0.038 62.164 62.100 0.044 0.000 0.925 53 T CB 0.392 69.299 68.868 0.064 0.000 1.036 53 T HN 0.326 nan 8.240 nan 0.000 0.544 54 N N 2.369 121.078 118.700 0.016 0.000 2.482 54 N HA 0.452 5.192 4.740 -0.001 0.000 0.260 54 N C -0.186 175.308 175.510 -0.027 0.000 1.236 54 N CA -0.110 52.938 53.050 -0.004 0.000 0.938 54 N CB 0.885 39.372 38.487 0.001 0.000 1.128 54 N HN 0.464 nan 8.380 nan 0.000 0.448 55 A N 2.255 125.039 122.820 -0.061 0.000 2.362 55 A HA 0.338 4.658 4.320 -0.001 0.000 0.276 55 A C 0.683 178.227 177.584 -0.067 0.000 1.153 55 A CA -0.403 51.600 52.037 -0.057 0.000 0.813 55 A CB 0.144 19.073 19.000 -0.119 0.000 1.081 55 A HN 0.626 nan 8.150 nan 0.000 0.507 56 M N 1.908 121.520 119.600 0.020 0.000 2.197 56 M HA 0.253 4.733 4.480 -0.001 0.000 0.305 56 M C 1.062 177.385 176.300 0.037 0.000 1.162 56 M CA -0.088 55.197 55.300 -0.025 0.000 1.099 56 M CB 1.067 33.583 32.600 -0.139 0.000 1.430 56 M HN 0.900 nan 8.290 nan 0.000 0.481 57 S N -0.492 115.204 115.700 -0.007 0.000 2.707 57 S HA 0.183 4.653 4.470 -0.001 0.000 0.276 57 S C 0.608 175.309 174.600 0.169 0.000 1.179 57 S CA -0.481 57.734 58.200 0.024 0.000 0.992 57 S CB 0.893 64.068 63.200 -0.043 0.000 1.030 57 S HN 0.754 nan 8.310 nan 0.000 0.554 58 D N 1.198 121.673 120.400 0.125 0.000 2.133 58 D HA -0.207 4.433 4.640 -0.001 0.000 0.195 58 D C 1.393 177.776 176.300 0.137 0.000 0.997 58 D CA 1.379 55.466 54.000 0.144 0.000 0.840 58 D CB -0.368 40.476 40.800 0.073 0.000 0.947 58 D HN 0.522 nan 8.370 nan 0.000 0.452 59 K N 0.395 120.840 120.400 0.075 0.000 2.057 59 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 59 K C 2.408 179.028 176.600 0.033 0.000 1.049 59 K CA 0.984 57.301 56.287 0.050 0.000 0.931 59 K CB -0.352 32.164 32.500 0.026 0.000 0.714 59 K HN 0.406 nan 8.250 nan 0.000 0.440 60 Q N -0.524 119.273 119.800 -0.006 0.000 2.084 60 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 60 Q C 2.082 177.992 176.000 -0.150 0.000 0.978 60 Q CA 1.502 57.240 55.803 -0.108 0.000 0.844 60 Q CB -0.201 28.419 28.738 -0.198 0.000 0.898 60 Q HN 0.385 nan 8.270 nan 0.000 0.426 61 W N 0.416 121.702 121.300 -0.023 0.000 2.363 61 W HA -0.147 4.512 4.660 -0.001 0.000 0.296 61 W C 2.466 178.981 176.519 -0.006 0.000 1.212 61 W CA 1.042 58.378 57.345 -0.016 0.000 1.260 61 W CB -0.214 29.233 29.460 -0.021 0.000 1.131 61 W HN 0.177 nan 8.180 nan 0.000 0.530 62 A N 0.418 123.358 122.820 0.201 0.000 1.883 62 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 62 A C 2.248 179.877 177.584 0.075 0.000 1.186 62 A CA 2.056 54.166 52.037 0.121 0.000 0.624 62 A CB -1.567 17.483 19.000 0.083 0.000 0.822 62 A HN 0.322 nan 8.150 nan 0.000 0.444 63 G N -0.987 107.835 108.800 0.038 0.000 2.442 63 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.219 63 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.219 63 G C 1.476 176.370 174.900 -0.010 0.000 1.141 63 G CA 1.230 46.337 45.100 0.012 0.000 0.763 63 G HN 0.363 nan 8.290 nan 0.000 0.554 64 M N 0.146 119.717 119.600 -0.049 0.000 2.279 64 M HA 0.057 4.536 4.480 -0.001 0.000 0.264 64 M C 2.208 178.530 176.300 0.036 0.000 1.062 64 M CA 0.893 56.149 55.300 -0.073 0.000 1.099 64 M CB -0.562 31.904 32.600 -0.222 0.000 1.394 64 M HN 0.190 nan 8.290 nan 0.000 0.426 65 M N -1.040 118.608 119.600 0.080 0.000 2.558 65 M HA 0.064 4.543 4.480 -0.001 0.000 0.255 65 M C 1.103 177.433 176.300 0.049 0.000 1.113 65 M CA 0.789 56.137 55.300 0.080 0.000 1.097 65 M CB -0.492 32.163 32.600 0.091 0.000 1.426 65 M HN 0.223 nan 8.290 nan 0.000 0.488 66 M N -0.086 119.536 119.600 0.037 0.000 2.771 66 M HA 0.294 4.774 4.480 -0.001 0.000 0.341 66 M C 0.576 176.891 176.300 0.025 0.000 1.226 66 M CA -0.125 55.193 55.300 0.030 0.000 0.955 66 M CB -0.485 32.133 32.600 0.030 0.000 1.318 66 M HN 0.059 nan 8.290 nan 0.000 0.514 67 G N 1.593 110.404 108.800 0.019 0.000 2.298 67 G HA2 0.057 4.017 3.960 -0.001 0.000 0.263 67 G HA3 0.057 4.017 3.960 -0.001 0.000 0.263 67 G C -0.567 174.341 174.900 0.014 0.000 1.229 67 G CA -0.003 45.104 45.100 0.012 0.000 0.976 67 G HN 0.333 nan 8.290 nan 0.000 0.459 68 D N 2.354 122.764 120.400 0.017 0.000 2.411 68 D HA 0.137 4.776 4.640 -0.001 0.000 0.225 68 D C 0.795 177.096 176.300 0.002 0.000 1.156 68 D CA -0.485 53.524 54.000 0.014 0.000 0.874 68 D CB 0.820 41.634 40.800 0.023 0.000 1.034 68 D HN 0.296 nan 8.370 nan 0.000 0.502 69 E N 1.829 122.026 120.200 -0.005 0.000 2.403 69 E HA 0.151 4.501 4.350 -0.001 0.000 0.187 69 E C 0.346 176.931 176.600 -0.025 0.000 1.073 69 E CA -0.213 56.173 56.400 -0.023 0.000 0.888 69 E CB 0.147 29.831 29.700 -0.026 0.000 1.035 69 E HN 0.501 nan 8.360 nan 0.000 0.471 70 A N 0.340 123.156 122.820 -0.007 0.000 2.483 70 A HA -0.043 4.277 4.320 -0.001 0.000 0.238 70 A C 0.704 178.306 177.584 0.031 0.000 1.070 70 A CA -0.164 51.884 52.037 0.019 0.000 0.770 70 A CB 0.165 19.176 19.000 0.018 0.000 1.008 70 A HN 0.202 nan 8.150 nan 0.000 0.497 71 Y N 1.317 121.563 120.300 -0.090 0.000 2.293 71 Y HA 0.187 4.737 4.550 -0.000 0.000 0.291 71 Y C 1.197 177.100 175.900 0.005 0.000 1.137 71 Y CA 1.544 59.598 58.100 -0.077 0.000 1.202 71 Y CB 0.026 38.455 38.460 -0.051 0.000 0.990 71 Y HN 0.817 nan 8.280 nan 0.000 0.537 72 A N -2.326 120.520 122.820 0.043 0.000 2.515 72 A HA 0.557 4.877 4.320 -0.001 0.000 0.298 72 A C 0.711 178.260 177.584 -0.058 0.000 1.059 72 A CA -0.335 51.668 52.037 -0.056 0.000 0.698 72 A CB 0.722 19.722 19.000 0.001 0.000 1.289 72 A HN 0.648 nan 8.150 nan 0.000 0.404 73 G N 0.334 109.046 108.800 -0.147 0.000 2.143 73 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.248 73 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.248 73 G C 0.592 175.334 174.900 -0.262 0.000 0.991 73 G CA 0.836 45.854 45.100 -0.137 0.000 0.689 73 G HN 2.026 nan 8.290 nan 0.000 0.522 74 S N -0.031 115.517 115.700 -0.254 0.000 2.537 74 S HA 0.277 4.747 4.470 -0.001 0.000 0.286 74 S C 1.788 176.266 174.600 -0.203 0.000 1.299 74 S CA 0.493 58.609 58.200 -0.139 0.000 1.067 74 S CB 0.587 63.756 63.200 -0.051 0.000 0.864 74 S HN 0.295 nan 8.310 nan 0.000 0.494 75 E N 4.593 124.793 120.200 0.000 0.000 2.187 75 E HA -0.211 4.139 4.350 -0.001 0.000 0.199 75 E C 1.523 178.188 176.600 0.109 0.000 1.004 75 E CA 1.878 58.356 56.400 0.130 0.000 0.813 75 E CB -0.478 29.292 29.700 0.117 0.000 0.736 75 E HN 0.836 nan 8.360 nan 0.000 0.468 76 N N -0.123 118.618 118.700 0.067 0.000 2.188 76 N HA -0.132 4.608 4.740 -0.001 0.000 0.184 76 N C 1.699 177.243 175.510 0.056 0.000 1.018 76 N CA 0.887 53.986 53.050 0.082 0.000 0.858 76 N CB -0.321 38.198 38.487 0.054 0.000 0.989 76 N HN 0.093 nan 8.380 nan 0.000 0.426 77 F N 0.957 120.840 119.950 -0.112 0.000 2.113 77 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 77 F C 1.593 177.369 175.800 -0.040 0.000 1.103 77 F CA 1.168 59.091 58.000 -0.129 0.000 1.248 77 F CB -0.358 38.505 39.000 -0.227 0.000 0.999 77 F HN -0.041 nan 8.300 nan 0.000 0.475 78 Y N -0.277 119.988 120.300 -0.059 0.000 2.165 78 Y HA -0.229 4.321 4.550 -0.001 0.000 0.286 78 Y C 2.784 178.591 175.900 -0.156 0.000 1.155 78 Y CA 1.764 59.768 58.100 -0.160 0.000 1.164 78 Y CB -1.617 36.852 38.460 0.015 0.000 0.978 78 Y HN 0.270 nan 8.280 nan 0.000 0.513 79 H N -0.051 119.003 119.070 -0.025 0.000 2.321 79 H HA -0.138 4.418 4.556 -0.001 0.000 0.300 79 H C 2.178 177.403 175.328 -0.172 0.000 1.087 79 H CA 1.669 57.671 56.048 -0.077 0.000 1.319 79 H CB -0.655 29.081 29.762 -0.043 0.000 1.379 79 H HN 0.268 nan 8.280 nan 0.000 0.501 80 L N 1.104 122.153 121.223 -0.291 0.000 2.012 80 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 80 L C 2.472 179.066 176.870 -0.461 0.000 1.073 80 L CA 2.532 57.119 54.840 -0.421 0.000 0.748 80 L CB -0.999 40.857 42.059 -0.339 0.000 0.891 80 L HN 0.531 nan 8.230 nan 0.000 0.431 81 E N -0.116 119.765 120.200 -0.530 0.000 2.038 81 E HA -0.311 4.038 4.350 -0.001 0.000 0.195 81 E C 2.341 178.749 176.600 -0.319 0.000 1.000 81 E CA 1.740 57.833 56.400 -0.512 0.000 0.803 81 E CB -0.256 29.038 29.700 -0.677 0.000 0.750 81 E HN 0.676 nan 8.360 nan 0.000 0.448 82 R N -0.178 120.198 120.500 -0.207 0.000 2.115 82 R HA -0.056 4.284 4.340 -0.001 0.000 0.230 82 R C 2.152 178.373 176.300 -0.132 0.000 1.111 82 R CA 1.724 57.748 56.100 -0.127 0.000 0.976 82 R CB -0.727 29.540 30.300 -0.056 0.000 0.870 82 R HN 0.046 nan 8.270 nan 0.000 0.445 83 T N 1.276 115.730 114.554 -0.166 0.000 2.708 83 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 83 T C 2.010 176.540 174.700 -0.284 0.000 1.037 83 T CA 1.614 63.598 62.100 -0.192 0.000 1.146 83 T CB -0.161 68.539 68.868 -0.281 0.000 0.865 83 T HN 0.067 nan 8.240 nan 0.000 0.435 84 V N 1.530 121.183 119.914 -0.435 0.000 2.358 84 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 84 V C 2.605 178.515 176.094 -0.306 0.000 1.047 84 V CA 1.598 63.550 62.300 -0.581 0.000 1.035 84 V CB -0.767 30.528 31.823 -0.880 0.000 0.658 84 V HN 0.499 nan 8.190 nan 0.000 0.452 85 Q N -0.109 119.559 119.800 -0.221 0.000 2.077 85 Q HA -0.301 4.039 4.340 -0.001 0.000 0.206 85 Q C 2.371 178.341 176.000 -0.050 0.000 0.989 85 Q CA 2.284 58.016 55.803 -0.118 0.000 0.853 85 Q CB -0.267 28.398 28.738 -0.121 0.000 0.907 85 Q HN 0.755 nan 8.270 nan 0.000 0.418 86 E N 0.578 120.750 120.200 -0.047 0.000 2.031 86 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 86 E C 1.939 178.616 176.600 0.128 0.000 0.994 86 E CA 0.910 57.325 56.400 0.024 0.000 0.800 86 E CB 0.014 29.712 29.700 -0.004 0.000 0.752 86 E HN 0.325 nan 8.360 nan 0.000 0.447 87 L N -0.493 120.780 121.223 0.084 0.000 2.162 87 L HA -0.032 4.308 4.340 -0.001 0.000 0.205 87 L C 2.111 179.259 176.870 0.464 0.000 1.086 87 L CA 0.399 55.381 54.840 0.237 0.000 0.778 87 L CB -0.120 42.018 42.059 0.133 0.000 0.928 87 L HN 0.173 nan 8.230 nan 0.000 0.446 88 F N -0.200 119.716 119.950 -0.058 0.000 2.656 88 F HA 0.301 4.827 4.527 -0.000 0.000 0.291 88 F C 1.908 177.336 175.800 -0.619 0.000 1.122 88 F CA 0.314 58.150 58.000 -0.274 0.000 1.427 88 F CB -0.690 38.081 39.000 -0.383 0.000 1.125 88 F HN 0.161 nan 8.300 nan 0.000 0.583 89 G N 0.242 108.896 108.800 -0.242 0.000 2.148 89 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.254 89 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.254 89 G C 0.146 174.817 174.900 -0.382 0.000 0.981 89 G CA -0.181 44.699 45.100 -0.366 0.000 0.670 89 G HN 0.141 nan 8.290 nan 0.000 0.528 90 F N 0.164 120.044 119.950 -0.117 0.000 2.370 90 F HA 0.543 5.069 4.527 -0.001 0.000 0.324 90 F C 1.765 177.441 175.800 -0.206 0.000 1.116 90 F CA -0.458 57.459 58.000 -0.139 0.000 1.123 90 F CB 0.848 39.787 39.000 -0.101 0.000 1.238 90 F HN -0.128 nan 8.300 nan 0.000 0.536 91 K N -0.035 120.317 120.400 -0.080 0.000 2.062 91 K HA -0.020 4.300 4.320 -0.001 0.000 0.205 91 K C -0.020 176.226 176.600 -0.591 0.000 1.051 91 K CA 0.998 57.033 56.287 -0.420 0.000 0.941 91 K CB -0.019 32.077 32.500 -0.675 0.000 0.719 91 K HN 0.456 nan 8.250 nan 0.000 0.440 92 H N -1.063 117.860 119.070 -0.245 0.000 2.690 92 H HA 0.408 4.963 4.556 -0.001 0.000 0.368 92 H C -1.064 174.058 175.328 -0.343 0.000 1.150 92 H CA -0.796 54.913 56.048 -0.564 0.000 1.174 92 H CB 2.117 31.190 29.762 -1.147 0.000 1.684 92 H HN -0.014 nan 8.280 nan 0.000 0.538 93 I N 1.769 122.248 120.570 -0.151 0.000 2.619 93 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 93 I C -1.306 174.933 176.117 0.203 0.000 1.100 93 I CA -0.846 60.444 61.300 -0.015 0.000 1.043 93 I CB 1.667 39.569 38.000 -0.162 0.000 1.239 93 I HN 0.216 nan 8.210 nan 0.000 0.420 94 V N 8.682 128.729 119.914 0.222 0.000 2.409 94 V HA 0.439 4.559 4.120 -0.001 0.000 0.290 94 V C -2.234 173.976 176.094 0.193 0.000 1.017 94 V CA -1.500 60.944 62.300 0.240 0.000 0.841 94 V CB 1.535 33.470 31.823 0.186 0.000 1.003 94 V HN 0.593 nan 8.190 nan 0.000 0.426 95 P HA 0.338 nan 4.420 nan 0.000 0.272 95 P C -0.333 177.026 177.300 0.098 0.000 1.223 95 P CA 0.172 63.379 63.100 0.179 0.000 0.784 95 P CB 1.082 32.887 31.700 0.174 0.000 0.923 96 T N -2.980 111.633 114.554 0.098 0.000 2.865 96 T HA 0.292 4.641 4.350 -0.001 0.000 0.294 96 T C 1.272 176.011 174.700 0.066 0.000 1.119 96 T CA -0.486 61.648 62.100 0.055 0.000 1.007 96 T CB 0.923 69.787 68.868 -0.008 0.000 1.225 96 T HN 0.595 nan 8.240 nan 0.000 0.515 97 H N 0.286 119.373 119.070 0.028 0.000 2.462 97 H HA 0.126 4.682 4.556 -0.001 0.000 0.292 97 H C 0.457 175.801 175.328 0.027 0.000 1.049 97 H CA 0.929 57.000 56.048 0.039 0.000 1.334 97 H CB 0.394 30.183 29.762 0.045 0.000 1.404 97 H HN 0.894 nan 8.280 nan 0.000 0.544 98 Q N -1.708 117.767 119.800 -0.542 0.000 2.854 98 Q HA 0.327 4.667 4.340 -0.001 0.000 0.328 98 Q C 0.632 176.456 176.000 -0.292 0.000 0.808 98 Q CA -0.308 55.281 55.803 -0.356 0.000 0.817 98 Q CB 0.221 28.768 28.738 -0.318 0.000 1.377 98 Q HN -0.030 nan 8.270 nan 0.000 0.497 99 G N 0.766 109.455 108.800 -0.185 0.000 2.418 99 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 99 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 99 G C 1.384 176.215 174.900 -0.115 0.000 1.158 99 G CA 1.072 46.091 45.100 -0.136 0.000 0.771 99 G HN 0.667 nan 8.290 nan 0.000 0.545 100 R N 0.413 120.865 120.500 -0.081 0.000 2.189 100 R HA 0.134 4.474 4.340 -0.001 0.000 0.218 100 R C 2.442 178.629 176.300 -0.187 0.000 1.074 100 R CA 1.237 57.302 56.100 -0.058 0.000 0.991 100 R CB -0.710 29.659 30.300 0.114 0.000 0.883 100 R HN 0.219 nan 8.270 nan 0.000 0.457 101 G N 1.222 109.913 108.800 -0.181 0.000 2.418 101 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 101 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 101 G C 1.647 176.443 174.900 -0.174 0.000 1.158 101 G CA 0.744 45.760 45.100 -0.139 0.000 0.771 101 G HN 0.461 nan 8.290 nan 0.000 0.545 102 A N 0.830 123.553 122.820 -0.162 0.000 1.930 102 A HA 0.030 4.349 4.320 -0.001 0.000 0.217 102 A C 2.155 179.625 177.584 -0.189 0.000 1.175 102 A CA 1.824 53.772 52.037 -0.148 0.000 0.627 102 A CB -0.316 18.604 19.000 -0.133 0.000 0.815 102 A HN 0.464 nan 8.150 nan 0.000 0.443 103 E N -0.358 119.715 120.200 -0.211 0.000 2.072 103 E HA -0.215 4.135 4.350 -0.001 0.000 0.191 103 E C 1.970 178.350 176.600 -0.368 0.000 0.985 103 E CA 1.101 57.368 56.400 -0.222 0.000 0.801 103 E CB -0.243 29.373 29.700 -0.138 0.000 0.750 103 E HN 0.688 nan 8.360 nan 0.000 0.452 104 N N 1.246 119.587 118.700 -0.599 0.000 2.069 104 N HA -0.180 4.560 4.740 -0.001 0.000 0.191 104 N C 1.735 177.052 175.510 -0.321 0.000 1.031 104 N CA 1.268 53.971 53.050 -0.579 0.000 0.852 104 N CB -0.183 37.950 38.487 -0.591 0.000 1.018 104 N HN 0.085 nan 8.380 nan 0.000 0.423 105 L N -0.465 120.600 121.223 -0.264 0.000 1.994 105 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 105 L C 2.344 179.109 176.870 -0.174 0.000 1.071 105 L CA 0.844 55.579 54.840 -0.174 0.000 0.745 105 L CB -0.721 41.262 42.059 -0.127 0.000 0.892 105 L HN 0.265 nan 8.230 nan 0.000 0.431 106 L N -0.403 120.688 121.223 -0.221 0.000 2.012 106 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 106 L C 2.603 179.356 176.870 -0.195 0.000 1.073 106 L CA 1.867 56.521 54.840 -0.310 0.000 0.748 106 L CB -0.529 41.285 42.059 -0.408 0.000 0.891 106 L HN 0.092 nan 8.230 nan 0.000 0.431 107 S N -0.823 114.832 115.700 -0.074 0.000 2.382 107 S HA -0.198 4.272 4.470 -0.001 0.000 0.228 107 S C 1.844 176.463 174.600 0.032 0.000 1.027 107 S CA 1.366 59.600 58.200 0.057 0.000 0.991 107 S CB -0.280 62.973 63.200 0.088 0.000 0.823 107 S HN 0.584 nan 8.310 nan 0.000 0.469 108 Q N 0.263 120.050 119.800 -0.023 0.000 2.123 108 Q HA 0.065 4.404 4.340 -0.001 0.000 0.199 108 Q C 2.098 178.097 176.000 -0.002 0.000 0.966 108 Q CA 0.840 56.639 55.803 -0.006 0.000 0.845 108 Q CB -0.229 28.501 28.738 -0.014 0.000 0.907 108 Q HN 0.485 nan 8.270 nan 0.000 0.439 109 L N -0.629 120.571 121.223 -0.039 0.000 2.131 109 L HA -0.017 4.323 4.340 -0.001 0.000 0.206 109 L C 1.926 178.791 176.870 -0.009 0.000 1.087 109 L CA 0.882 55.698 54.840 -0.040 0.000 0.767 109 L CB -0.062 41.939 42.059 -0.098 0.000 0.917 109 L HN 0.091 nan 8.230 nan 0.000 0.441 110 A N -1.041 121.779 122.820 -0.000 0.000 2.431 110 A HA 0.396 4.715 4.320 -0.001 0.000 0.239 110 A C 0.647 178.371 177.584 0.234 0.000 1.230 110 A CA -0.212 51.880 52.037 0.092 0.000 0.928 110 A CB 0.209 19.166 19.000 -0.073 0.000 1.006 110 A HN 0.188 nan 8.150 nan 0.000 0.520 111 I N 0.909 121.584 120.570 0.174 0.000 2.406 111 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 111 I C -0.679 175.487 176.117 0.081 0.000 0.999 111 I CA -0.589 60.800 61.300 0.148 0.000 1.124 111 I CB 2.039 40.114 38.000 0.125 0.000 1.289 111 I HN 0.031 nan 8.210 nan 0.000 0.441 112 K N 6.815 127.254 120.400 0.065 0.000 2.183 112 K HA 0.434 4.754 4.320 -0.001 0.000 0.274 112 K C -2.524 174.078 176.600 0.004 0.000 1.009 112 K CA -1.730 54.578 56.287 0.035 0.000 0.888 112 K CB 0.748 33.272 32.500 0.040 0.000 1.078 112 K HN 0.188 nan 8.250 nan 0.000 0.459 113 P HA -0.122 nan 4.420 nan 0.000 0.261 113 P C 0.687 177.954 177.300 -0.056 0.000 1.173 113 P CA 1.162 64.242 63.100 -0.033 0.000 0.760 113 P CB 0.484 32.171 31.700 -0.022 0.000 0.783 114 G N 1.491 110.228 108.800 -0.105 0.000 2.217 114 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.246 114 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.246 114 G C 0.273 175.016 174.900 -0.262 0.000 0.990 114 G CA -0.292 44.710 45.100 -0.162 0.000 0.627 114 G HN 0.562 nan 8.290 nan 0.000 0.522 115 Q N -0.660 119.035 119.800 -0.176 0.000 2.396 115 Q HA 0.547 4.887 4.340 -0.001 0.000 0.221 115 Q C -0.526 175.301 176.000 -0.289 0.000 1.025 115 Q CA -0.190 55.530 55.803 -0.138 0.000 0.946 115 Q CB 0.547 29.282 28.738 -0.006 0.000 1.224 115 Q HN 0.426 nan 8.270 nan 0.000 0.539 116 Y N -0.541 119.735 120.300 -0.040 0.000 2.387 116 Y HA 0.411 4.961 4.550 -0.001 0.000 0.336 116 Y C -0.227 175.598 175.900 -0.125 0.000 1.067 116 Y CA -0.793 57.263 58.100 -0.072 0.000 1.114 116 Y CB 1.396 39.807 38.460 -0.081 0.000 1.208 116 Y HN 0.212 nan 8.280 nan 0.000 0.458 117 V N 2.904 122.810 119.914 -0.013 0.000 2.448 117 V HA 0.790 4.909 4.120 -0.001 0.000 0.295 117 V C -0.349 175.681 176.094 -0.107 0.000 1.025 117 V CA -0.865 61.338 62.300 -0.162 0.000 0.859 117 V CB 1.293 32.955 31.823 -0.269 0.000 0.988 117 V HN 0.876 nan 8.190 nan 0.000 0.431 118 A N 3.508 126.256 122.820 -0.120 0.000 2.337 118 A HA 1.006 5.326 4.320 -0.001 0.000 0.329 118 A C 0.128 177.689 177.584 -0.040 0.000 1.146 118 A CA -0.000 51.919 52.037 -0.196 0.000 0.800 118 A CB 1.704 20.612 19.000 -0.155 0.000 1.220 118 A HN 1.188 nan 8.150 nan 0.000 0.472 119 G N 0.487 109.266 108.800 -0.036 0.000 2.682 119 G HA2 0.477 4.436 3.960 -0.001 0.000 0.290 119 G HA3 0.477 4.436 3.960 -0.001 0.000 0.290 119 G C -1.161 173.854 174.900 0.192 0.000 1.425 119 G CA -0.785 44.440 45.100 0.209 0.000 0.807 119 G HN 0.912 nan 8.290 nan 0.000 0.482 120 N N 0.343 119.141 118.700 0.163 0.000 2.807 120 N HA 0.331 5.070 4.740 -0.001 0.000 0.259 120 N C 0.345 175.943 175.510 0.148 0.000 1.149 120 N CA -0.258 52.856 53.050 0.106 0.000 1.042 120 N CB 0.455 38.949 38.487 0.012 0.000 1.367 120 N HN 0.952 nan 8.380 nan 0.000 0.516 121 M N 0.821 120.591 119.600 0.283 0.000 4.192 121 M HA -0.226 4.253 4.480 -0.001 0.000 0.157 121 M C -1.204 175.281 176.300 0.308 0.000 1.510 121 M CA -0.192 55.292 55.300 0.307 0.000 1.104 121 M CB -0.110 32.517 32.600 0.045 0.000 1.326 121 M HN 0.593 nan 8.290 nan 0.000 0.190 122 Y N 4.143 124.487 120.300 0.074 0.000 2.426 122 Y HA 0.673 5.223 4.550 -0.001 0.000 0.344 122 Y C -1.081 174.773 175.900 -0.077 0.000 1.256 122 Y CA -0.426 57.424 58.100 -0.417 0.000 1.451 122 Y CB 0.522 38.650 38.460 -0.553 0.000 1.342 122 Y HN 0.478 nan 8.280 nan 0.000 0.600 123 F N 2.224 121.807 119.950 -0.611 0.000 2.588 123 F HA 0.373 4.899 4.527 -0.001 0.000 0.314 123 F C 1.183 176.844 175.800 -0.231 0.000 1.069 123 F CA -0.377 57.242 58.000 -0.635 0.000 0.931 123 F CB 1.622 40.439 39.000 -0.304 0.000 1.260 123 F HN 0.822 nan 8.300 nan 0.000 0.465 124 T N -1.468 112.294 114.554 -1.321 0.000 2.569 124 T HA -0.201 4.148 4.350 -0.001 0.000 0.263 124 T C 1.833 176.436 174.700 -0.161 0.000 1.074 124 T CA 2.487 64.243 62.100 -0.574 0.000 1.176 124 T CB -1.220 67.178 68.868 -0.783 0.000 0.863 124 T HN 0.749 nan 8.240 nan 0.000 0.410 125 T N 0.113 114.589 114.554 -0.130 0.000 2.821 125 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 125 T C 2.148 177.043 174.700 0.324 0.000 1.046 125 T CA 1.792 64.030 62.100 0.231 0.000 1.139 125 T CB -1.570 67.514 68.868 0.360 0.000 0.871 125 T HN 0.523 nan 8.240 nan 0.000 0.454 126 T N 1.756 116.477 114.554 0.278 0.000 2.652 126 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 126 T C 2.018 176.815 174.700 0.161 0.000 1.039 126 T CA 1.536 63.785 62.100 0.249 0.000 1.153 126 T CB -0.365 68.648 68.868 0.242 0.000 0.863 126 T HN 0.423 nan 8.240 nan 0.000 0.428 127 R N -0.407 120.133 120.500 0.067 0.000 2.096 127 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 127 R C 2.346 178.690 176.300 0.075 0.000 1.127 127 R CA 1.204 57.307 56.100 0.005 0.000 0.968 127 R CB -0.468 29.807 30.300 -0.042 0.000 0.861 127 R HN 0.529 nan 8.270 nan 0.000 0.440 128 Y N 0.366 120.668 120.300 0.004 0.000 2.145 128 Y HA -0.299 4.250 4.550 -0.001 0.000 0.286 128 Y C 2.277 178.120 175.900 -0.096 0.000 1.145 128 Y CA 2.008 60.071 58.100 -0.062 0.000 1.148 128 Y CB -0.108 38.279 38.460 -0.121 0.000 0.981 128 Y HN 0.227 nan 8.280 nan 0.000 0.507 129 H N -0.110 118.957 119.070 -0.005 0.000 2.423 129 H HA -0.140 4.416 4.556 -0.001 0.000 0.297 129 H C 2.056 177.338 175.328 -0.077 0.000 1.075 129 H CA 1.770 57.777 56.048 -0.069 0.000 1.342 129 H CB -0.103 29.676 29.762 0.028 0.000 1.395 129 H HN 0.569 nan 8.280 nan 0.000 0.530 130 Q N 0.765 120.617 119.800 0.087 0.000 2.002 130 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 130 Q C 2.254 178.238 176.000 -0.026 0.000 0.988 130 Q CA 1.546 57.386 55.803 0.062 0.000 0.843 130 Q CB -0.002 28.803 28.738 0.112 0.000 0.908 130 Q HN 0.552 nan 8.270 nan 0.000 0.420 131 E N 0.662 120.816 120.200 -0.078 0.000 2.110 131 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 131 E C 1.935 178.418 176.600 -0.195 0.000 0.988 131 E CA 1.079 57.414 56.400 -0.108 0.000 0.804 131 E CB -0.092 29.558 29.700 -0.083 0.000 0.745 131 E HN 0.252 nan 8.360 nan 0.000 0.458 132 K N 0.916 121.097 120.400 -0.366 0.000 2.211 132 K HA -0.090 4.230 4.320 -0.001 0.000 0.203 132 K C 1.280 177.780 176.600 -0.166 0.000 1.050 132 K CA 1.107 57.166 56.287 -0.379 0.000 0.945 132 K CB 0.089 32.165 32.500 -0.706 0.000 0.732 132 K HN -0.011 nan 8.250 nan 0.000 0.451 133 N N 0.138 118.776 118.700 -0.103 0.000 2.322 133 N HA 0.033 4.773 4.740 -0.001 0.000 0.194 133 N C 0.361 175.851 175.510 -0.034 0.000 1.126 133 N CA 0.918 53.945 53.050 -0.037 0.000 0.845 133 N CB 1.151 39.642 38.487 0.007 0.000 0.976 133 N HN 0.541 nan 8.380 nan 0.000 0.475 134 G N 0.147 108.913 108.800 -0.058 0.000 2.148 134 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.203 134 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.203 134 G C 0.107 174.960 174.900 -0.078 0.000 0.993 134 G CA 0.045 45.108 45.100 -0.061 0.000 0.661 134 G HN 0.532 nan 8.290 nan 0.000 0.518 135 A N -0.402 122.378 122.820 -0.066 0.000 2.293 135 A HA 0.818 5.137 4.320 -0.001 0.000 0.302 135 A C 0.300 177.837 177.584 -0.079 0.000 1.119 135 A CA -0.153 51.831 52.037 -0.089 0.000 0.823 135 A CB 1.497 20.471 19.000 -0.044 0.000 1.097 135 A HN 1.099 nan 8.150 nan 0.000 0.491 136 V N 2.105 121.928 119.914 -0.151 0.000 2.383 136 V HA 0.256 4.376 4.120 -0.001 0.000 0.275 136 V C -0.317 175.835 176.094 0.096 0.000 1.036 136 V CA -0.200 62.069 62.300 -0.052 0.000 0.889 136 V CB 0.733 32.442 31.823 -0.189 0.000 0.985 136 V HN 0.725 nan 8.190 nan 0.000 0.459 137 F N 6.328 126.296 119.950 0.031 0.000 2.456 137 F HA 0.539 5.065 4.527 -0.001 0.000 0.358 137 F C -0.076 175.773 175.800 0.082 0.000 1.095 137 F CA -0.080 57.952 58.000 0.053 0.000 1.216 137 F CB 0.986 40.016 39.000 0.050 0.000 1.125 137 F HN 0.245 nan 8.300 nan 0.000 0.549 138 V N 5.823 125.200 119.914 -0.895 0.000 2.444 138 V HA 0.181 4.300 4.120 -0.001 0.000 0.294 138 V C -0.791 174.709 176.094 -0.990 0.000 1.022 138 V CA -0.939 60.962 62.300 -0.665 0.000 0.850 138 V CB 1.472 33.113 31.823 -0.304 0.000 0.992 138 V HN 0.639 nan 8.190 nan 0.000 0.426 139 D N 4.681 124.733 120.400 -0.580 0.000 2.325 139 D HA 0.274 4.913 4.640 -0.001 0.000 0.251 139 D C 0.705 176.938 176.300 -0.111 0.000 1.196 139 D CA -0.204 53.661 54.000 -0.225 0.000 0.866 139 D CB 1.057 41.942 40.800 0.141 0.000 1.101 139 D HN 0.615 nan 8.370 nan 0.000 0.476 140 I N 1.789 122.315 120.570 -0.074 0.000 3.927 140 I HA 0.287 4.457 4.170 -0.001 0.000 0.332 140 I C 0.292 176.413 176.117 0.006 0.000 1.485 140 I CA -0.641 60.632 61.300 -0.045 0.000 1.131 140 I CB 0.546 38.502 38.000 -0.074 0.000 1.092 140 I HN 0.038 nan 8.210 nan 0.000 0.410 141 V N 3.745 123.694 119.914 0.058 0.000 2.963 141 V HA 0.164 4.284 4.120 -0.001 0.000 0.306 141 V C 0.951 177.083 176.094 0.064 0.000 1.077 141 V CA -0.278 62.056 62.300 0.057 0.000 1.124 141 V CB 0.763 32.627 31.823 0.068 0.000 0.987 141 V HN 0.664 nan 8.190 nan 0.000 0.487 142 R N 3.624 124.146 120.500 0.036 0.000 2.698 142 R HA 0.056 4.396 4.340 -0.001 0.000 0.266 142 R C 0.367 176.722 176.300 0.093 0.000 1.026 142 R CA -0.231 55.892 56.100 0.039 0.000 1.102 142 R CB 0.036 30.345 30.300 0.014 0.000 0.978 142 R HN 0.673 nan 8.270 nan 0.000 0.436 143 D N 2.372 122.820 120.400 0.079 0.000 2.158 143 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 143 D C 1.316 177.690 176.300 0.123 0.000 0.995 143 D CA 1.731 55.794 54.000 0.105 0.000 0.846 143 D CB -0.007 40.816 40.800 0.039 0.000 0.941 143 D HN 0.640 nan 8.370 nan 0.000 0.456 144 E N 0.586 120.823 120.200 0.061 0.000 2.204 144 E HA -0.077 4.272 4.350 -0.001 0.000 0.195 144 E C 2.023 178.628 176.600 0.008 0.000 0.990 144 E CA 0.978 57.397 56.400 0.031 0.000 0.821 144 E CB -0.305 29.398 29.700 0.005 0.000 0.750 144 E HN 0.276 nan 8.360 nan 0.000 0.477 145 A N 0.662 123.476 122.820 -0.011 0.000 2.032 145 A HA -0.225 4.095 4.320 -0.001 0.000 0.221 145 A C 1.488 178.952 177.584 -0.200 0.000 1.165 145 A CA 1.456 53.418 52.037 -0.126 0.000 0.645 145 A CB -0.604 18.294 19.000 -0.171 0.000 0.807 145 A HN 0.344 nan 8.150 nan 0.000 0.453 146 H N -1.253 117.804 119.070 -0.021 0.000 2.539 146 H HA 0.046 4.602 4.556 -0.001 0.000 0.267 146 H C -0.377 174.942 175.328 -0.013 0.000 0.982 146 H CA 0.395 56.438 56.048 -0.009 0.000 1.146 146 H CB 0.306 30.075 29.762 0.012 0.000 1.382 146 H HN 0.392 nan 8.280 nan 0.000 0.577 147 D N 0.735 121.171 120.400 0.059 0.000 2.467 147 D HA 0.226 4.865 4.640 -0.001 0.000 0.220 147 D C 1.100 177.394 176.300 -0.010 0.000 1.103 147 D CA -0.189 53.829 54.000 0.030 0.000 0.886 147 D CB 1.063 41.878 40.800 0.025 0.000 1.025 147 D HN 0.150 nan 8.370 nan 0.000 0.514 148 A N 3.069 125.884 122.820 -0.009 0.000 1.917 148 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 148 A C 1.937 179.504 177.584 -0.029 0.000 1.182 148 A CA 1.881 53.901 52.037 -0.029 0.000 0.633 148 A CB -0.502 18.496 19.000 -0.004 0.000 0.819 148 A HN 0.575 nan 8.150 nan 0.000 0.448 149 G N -1.533 107.258 108.800 -0.014 0.000 2.712 149 G HA2 0.280 4.239 3.960 -0.001 0.000 0.212 149 G HA3 0.280 4.239 3.960 -0.001 0.000 0.212 149 G C 0.479 175.366 174.900 -0.022 0.000 1.142 149 G CA 0.207 45.297 45.100 -0.016 0.000 0.789 149 G HN 0.422 nan 8.290 nan 0.000 0.535 150 L N 1.393 122.602 121.223 -0.024 0.000 2.385 150 L HA 0.294 4.633 4.340 -0.001 0.000 0.281 150 L C 0.080 176.928 176.870 -0.037 0.000 1.106 150 L CA -0.568 54.257 54.840 -0.024 0.000 0.856 150 L CB 0.088 42.137 42.059 -0.017 0.000 1.186 150 L HN 0.085 nan 8.230 nan 0.000 0.453 151 N N 5.944 124.624 118.700 -0.033 0.000 2.663 151 N HA 0.390 5.129 4.740 -0.001 0.000 0.250 151 N C -0.778 174.707 175.510 -0.042 0.000 1.129 151 N CA -0.362 52.663 53.050 -0.041 0.000 0.995 151 N CB 0.101 38.569 38.487 -0.031 0.000 1.324 151 N HN 0.654 nan 8.380 nan 0.000 0.512 152 I N -0.295 120.240 120.570 -0.057 0.000 2.689 152 I HA 0.749 4.919 4.170 -0.001 0.000 0.299 152 I C -0.159 175.903 176.117 -0.092 0.000 1.059 152 I CA -1.337 59.933 61.300 -0.050 0.000 1.055 152 I CB 1.930 39.913 38.000 -0.028 0.000 1.243 152 I HN 0.156 nan 8.210 nan 0.000 0.425 153 A N 3.957 126.728 122.820 -0.081 0.000 2.386 153 A HA 0.599 4.918 4.320 -0.001 0.000 0.248 153 A C -0.039 177.479 177.584 -0.109 0.000 1.082 153 A CA -0.217 51.704 52.037 -0.194 0.000 0.789 153 A CB -0.431 18.491 19.000 -0.130 0.000 1.025 153 A HN 0.933 nan 8.150 nan 0.000 0.490 154 F N -0.759 119.098 119.950 -0.155 0.000 3.027 154 F HA -0.221 4.306 4.527 -0.001 0.000 0.276 154 F C 1.356 177.066 175.800 -0.150 0.000 0.967 154 F CA 1.061 58.963 58.000 -0.164 0.000 0.929 154 F CB -1.503 37.423 39.000 -0.124 0.000 0.873 154 F HN 0.795 nan 8.300 nan 0.000 0.787 155 K N 0.157 120.500 120.400 -0.096 0.000 2.442 155 K HA -0.074 4.246 4.320 -0.001 0.000 0.198 155 K C 2.140 178.686 176.600 -0.091 0.000 1.044 155 K CA 0.911 57.140 56.287 -0.096 0.000 0.948 155 K CB -0.282 32.127 32.500 -0.152 0.000 0.762 155 K HN 0.614 nan 8.250 nan 0.000 0.472 156 G N 0.660 109.409 108.800 -0.086 0.000 2.813 156 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.209 156 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.209 156 G C -0.053 174.813 174.900 -0.058 0.000 1.150 156 G CA -0.165 44.883 45.100 -0.086 0.000 0.785 156 G HN 0.175 nan 8.290 nan 0.000 0.535 157 D N 0.392 120.774 120.400 -0.030 0.000 2.488 157 D HA 0.088 4.728 4.640 -0.001 0.000 0.238 157 D C 0.706 176.983 176.300 -0.039 0.000 1.138 157 D CA 0.180 54.155 54.000 -0.042 0.000 0.873 157 D CB 1.124 41.906 40.800 -0.030 0.000 1.183 157 D HN 0.077 nan 8.370 nan 0.000 0.458 158 I N 1.962 122.502 120.570 -0.049 0.000 2.588 158 I HA -0.065 4.105 4.170 -0.001 0.000 0.283 158 I C 0.899 176.997 176.117 -0.032 0.000 1.119 158 I CA -0.075 61.205 61.300 -0.034 0.000 1.419 158 I CB 0.573 38.552 38.000 -0.036 0.000 1.394 158 I HN 0.198 nan 8.210 nan 0.000 0.562 159 D N 6.933 127.319 120.400 -0.022 0.000 2.344 159 D HA 0.020 4.659 4.640 -0.001 0.000 0.253 159 D C 0.946 177.227 176.300 -0.032 0.000 1.255 159 D CA -0.184 53.801 54.000 -0.024 0.000 0.894 159 D CB 1.020 41.811 40.800 -0.016 0.000 1.067 159 D HN 0.340 nan 8.370 nan 0.000 0.492 160 L N 4.148 125.351 121.223 -0.034 0.000 2.131 160 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 160 L C 2.139 178.989 176.870 -0.034 0.000 1.092 160 L CA 1.312 56.132 54.840 -0.034 0.000 0.759 160 L CB -0.538 41.502 42.059 -0.032 0.000 0.903 160 L HN 0.465 nan 8.230 nan 0.000 0.435 161 K N -0.084 120.296 120.400 -0.032 0.000 2.057 161 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 161 K C 2.093 178.665 176.600 -0.047 0.000 1.049 161 K CA 1.183 57.449 56.287 -0.035 0.000 0.931 161 K CB -0.010 32.472 32.500 -0.029 0.000 0.714 161 K HN 0.291 nan 8.250 nan 0.000 0.440 162 K N 0.635 121.006 120.400 -0.048 0.000 2.097 162 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 162 K C 2.120 178.672 176.600 -0.081 0.000 1.050 162 K CA 0.801 57.050 56.287 -0.063 0.000 0.938 162 K CB -0.149 32.318 32.500 -0.055 0.000 0.718 162 K HN 0.011 nan 8.250 nan 0.000 0.442 163 L N 1.696 122.877 121.223 -0.071 0.000 2.017 163 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 163 L C 2.426 179.234 176.870 -0.103 0.000 1.073 163 L CA 1.833 56.623 54.840 -0.082 0.000 0.745 163 L CB -0.730 41.295 42.059 -0.057 0.000 0.894 163 L HN 0.083 nan 8.230 nan 0.000 0.432 164 Q N 0.339 120.089 119.800 -0.082 0.000 2.045 164 Q HA -0.298 4.042 4.340 -0.001 0.000 0.206 164 Q C 2.382 178.319 176.000 -0.105 0.000 0.991 164 Q CA 2.500 58.249 55.803 -0.089 0.000 0.851 164 Q CB -0.443 28.267 28.738 -0.046 0.000 0.911 164 Q HN 0.556 nan 8.270 nan 0.000 0.418 165 K N -0.621 119.725 120.400 -0.091 0.000 2.020 165 K HA -0.215 4.105 4.320 -0.001 0.000 0.212 165 K C 2.061 178.582 176.600 -0.131 0.000 1.050 165 K CA 1.621 57.850 56.287 -0.096 0.000 0.929 165 K CB -0.473 31.976 32.500 -0.085 0.000 0.714 165 K HN 0.322 nan 8.250 nan 0.000 0.443 166 L N 1.628 122.759 121.223 -0.153 0.000 2.043 166 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 166 L C 2.070 178.814 176.870 -0.209 0.000 1.075 166 L CA 1.631 56.349 54.840 -0.204 0.000 0.752 166 L CB -0.267 41.668 42.059 -0.205 0.000 0.891 166 L HN 0.274 nan 8.230 nan 0.000 0.432 167 I N -0.617 119.832 120.570 -0.202 0.000 2.226 167 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 167 I C 2.042 178.053 176.117 -0.177 0.000 1.100 167 I CA 1.303 62.461 61.300 -0.237 0.000 1.374 167 I CB -0.636 37.108 38.000 -0.425 0.000 1.057 167 I HN 0.270 nan 8.210 nan 0.000 0.413 168 D N 0.871 121.185 120.400 -0.143 0.000 2.117 168 D HA -0.177 4.463 4.640 -0.001 0.000 0.197 168 D C 2.109 178.358 176.300 -0.084 0.000 0.987 168 D CA 1.365 55.312 54.000 -0.088 0.000 0.829 168 D CB -0.183 40.576 40.800 -0.067 0.000 0.961 168 D HN 0.455 nan 8.370 nan 0.000 0.460 169 E N -0.276 119.856 120.200 -0.113 0.000 2.230 169 E HA -0.029 4.321 4.350 -0.001 0.000 0.192 169 E C 1.666 178.190 176.600 -0.128 0.000 0.987 169 E CA 0.568 56.900 56.400 -0.114 0.000 0.841 169 E CB 0.345 29.965 29.700 -0.133 0.000 0.783 169 E HN 0.040 nan 8.360 nan 0.000 0.481 170 K N -0.425 119.874 120.400 -0.169 0.000 2.365 170 K HA 0.177 4.497 4.320 -0.001 0.000 0.195 170 K C 0.585 177.150 176.600 -0.057 0.000 1.079 170 K CA 0.709 56.898 56.287 -0.164 0.000 0.979 170 K CB 1.165 33.440 32.500 -0.374 0.000 0.929 170 K HN 0.158 nan 8.250 nan 0.000 0.523 171 G N 0.999 109.761 108.800 -0.063 0.000 3.019 171 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.686 171 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.686 171 G C 0.744 175.638 174.900 -0.010 0.000 1.056 171 G CA -0.106 44.982 45.100 -0.020 0.000 0.774 171 G HN 0.197 nan 8.290 nan 0.000 0.583 172 A N 1.610 124.427 122.820 -0.004 0.000 1.940 172 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 172 A C 2.287 179.908 177.584 0.061 0.000 1.176 172 A CA 2.229 54.277 52.037 0.019 0.000 0.631 172 A CB -0.306 18.739 19.000 0.076 0.000 0.814 172 A HN 1.449 nan 8.150 nan 0.000 0.446 173 E N 0.285 120.525 120.200 0.067 0.000 2.265 173 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 173 E C 0.502 177.153 176.600 0.085 0.000 0.996 173 E CA 1.243 57.688 56.400 0.075 0.000 0.832 173 E CB -0.589 29.151 29.700 0.065 0.000 0.756 173 E HN 0.643 nan 8.360 nan 0.000 0.491 174 N N 0.586 119.342 118.700 0.093 0.000 2.280 174 N HA 0.179 4.919 4.740 -0.001 0.000 0.192 174 N C 0.034 175.652 175.510 0.180 0.000 1.109 174 N CA 0.068 53.200 53.050 0.137 0.000 0.855 174 N CB 0.729 39.324 38.487 0.180 0.000 0.974 174 N HN 0.228 nan 8.380 nan 0.000 0.482 175 I N 1.018 121.663 120.570 0.124 0.000 2.297 175 I HA 0.185 4.354 4.170 -0.001 0.000 0.291 175 I C 1.387 177.573 176.117 0.114 0.000 1.033 175 I CA -0.466 60.900 61.300 0.110 0.000 1.253 175 I CB 1.596 39.626 38.000 0.049 0.000 1.396 175 I HN -0.083 nan 8.210 nan 0.000 0.476 176 A N 7.191 130.066 122.820 0.092 0.000 1.877 176 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 176 A C 0.483 178.282 177.584 0.358 0.000 1.186 176 A CA 1.700 53.843 52.037 0.175 0.000 0.620 176 A CB -0.218 18.843 19.000 0.103 0.000 0.822 176 A HN 0.797 nan 8.150 nan 0.000 0.443 177 Y N -4.862 115.553 120.300 0.191 0.000 2.774 177 Y HA 0.593 5.142 4.550 -0.001 0.000 0.346 177 Y C -1.175 174.834 175.900 0.182 0.000 1.222 177 Y CA -2.175 56.052 58.100 0.211 0.000 1.088 177 Y CB 0.304 39.005 38.460 0.401 0.000 1.354 177 Y HN -0.074 nan 8.280 nan 0.000 0.455 178 I N 2.163 122.926 120.570 0.322 0.000 2.365 178 I HA 0.260 4.430 4.170 -0.001 0.000 0.291 178 I C -0.151 176.227 176.117 0.436 0.000 1.004 178 I CA -0.967 60.477 61.300 0.240 0.000 1.311 178 I CB 0.948 39.043 38.000 0.159 0.000 1.401 178 I HN 0.853 nan 8.210 nan 0.000 0.491 179 C N 8.266 127.788 119.300 0.370 0.000 2.223 179 C HA 0.518 4.977 4.460 -0.001 0.000 0.324 179 C C 0.016 175.156 174.990 0.250 0.000 1.196 179 C CA -0.628 58.648 59.018 0.430 0.000 1.628 179 C CB -0.718 27.291 27.740 0.448 0.000 2.229 179 C HN 0.720 nan 8.230 nan 0.000 0.486 180 L N 6.822 128.154 121.223 0.182 0.000 2.276 180 L HA 0.669 5.009 4.340 -0.001 0.000 0.286 180 L C 0.380 177.162 176.870 -0.148 0.000 1.024 180 L CA -0.037 54.765 54.840 -0.063 0.000 0.826 180 L CB 1.038 42.934 42.059 -0.273 0.000 1.211 180 L HN 0.822 nan 8.230 nan 0.000 0.422 181 A N 5.111 127.876 122.820 -0.092 0.000 2.331 181 A HA 0.631 4.951 4.320 -0.001 0.000 0.283 181 A C -0.599 176.885 177.584 -0.167 0.000 1.142 181 A CA -0.429 51.548 52.037 -0.099 0.000 0.812 181 A CB 0.990 19.940 19.000 -0.083 0.000 1.074 181 A HN 0.666 nan 8.150 nan 0.000 0.497 182 V N 1.342 121.170 119.914 -0.144 0.000 2.482 182 V HA 0.674 4.793 4.120 -0.001 0.000 0.295 182 V C 0.257 176.317 176.094 -0.057 0.000 1.026 182 V CA -0.096 62.129 62.300 -0.126 0.000 0.856 182 V CB 0.258 31.973 31.823 -0.181 0.000 1.001 182 V HN 1.096 nan 8.190 nan 0.000 0.424 183 T N 1.882 116.408 114.554 -0.046 0.000 2.667 183 T HA 0.484 4.834 4.350 -0.001 0.000 0.305 183 T C 0.269 174.895 174.700 -0.124 0.000 1.022 183 T CA -0.368 61.691 62.100 -0.067 0.000 0.995 183 T CB 1.128 69.985 68.868 -0.019 0.000 1.026 183 T HN 0.780 nan 8.240 nan 0.000 0.527 184 V N 2.224 122.059 119.914 -0.131 0.000 2.385 184 V HA 0.217 4.337 4.120 -0.001 0.000 0.269 184 V C 1.614 177.619 176.094 -0.148 0.000 1.043 184 V CA -0.482 61.728 62.300 -0.150 0.000 0.906 184 V CB 0.145 31.883 31.823 -0.141 0.000 0.995 184 V HN 1.015 nan 8.190 nan 0.000 0.467 185 N N 3.968 122.555 118.700 -0.188 0.000 2.062 185 N HA -0.072 4.668 4.740 -0.001 0.000 0.191 185 N C 1.498 176.995 175.510 -0.021 0.000 1.042 185 N CA 1.003 53.997 53.050 -0.093 0.000 0.845 185 N CB 0.037 38.312 38.487 -0.355 0.000 1.024 185 N HN 0.687 nan 8.380 nan 0.000 0.424 186 L N 0.245 121.413 121.223 -0.092 0.000 2.552 186 L HA 0.099 4.438 4.340 -0.001 0.000 0.227 186 L C 1.913 178.604 176.870 -0.300 0.000 1.146 186 L CA 0.056 54.825 54.840 -0.119 0.000 0.858 186 L CB -0.113 41.884 42.059 -0.104 0.000 0.969 186 L HN 0.275 nan 8.230 nan 0.000 0.451 187 A N -0.214 122.409 122.820 -0.328 0.000 2.238 187 A HA 0.351 4.671 4.320 -0.001 0.000 0.208 187 A C 1.593 178.859 177.584 -0.530 0.000 1.177 187 A CA 0.764 52.577 52.037 -0.373 0.000 0.804 187 A CB -0.142 18.683 19.000 -0.292 0.000 0.823 187 A HN 0.465 nan 8.150 nan 0.000 0.482 188 G N -2.389 105.914 108.800 -0.828 0.000 2.145 188 G HA2 0.313 4.273 3.960 -0.001 0.000 0.145 188 G HA3 0.313 4.273 3.960 -0.001 0.000 0.145 188 G C 1.067 175.769 174.900 -0.329 0.000 1.017 188 G CA 0.262 44.681 45.100 -1.135 0.000 0.682 188 G HN 1.992 nan 8.290 nan 0.000 0.504 189 G N -0.731 108.046 108.800 -0.038 0.000 2.324 189 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.292 189 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.292 189 G C 0.050 174.918 174.900 -0.052 0.000 1.079 189 G CA 0.635 45.862 45.100 0.212 0.000 1.026 189 G HN 0.950 nan 8.290 nan 0.000 0.506 190 Q N 0.212 119.901 119.800 -0.184 0.000 2.256 190 Q HA 0.428 4.768 4.340 -0.001 0.000 0.254 190 Q C -1.916 173.913 176.000 -0.286 0.000 0.916 190 Q CA -1.766 53.850 55.803 -0.312 0.000 0.932 190 Q CB 2.215 30.789 28.738 -0.274 0.000 1.207 190 Q HN 0.427 nan 8.270 nan 0.000 0.426 191 P HA 0.239 nan 4.420 nan 0.000 0.276 191 P C -0.576 176.746 177.300 0.037 0.000 1.261 191 P CA -0.422 62.565 63.100 -0.188 0.000 0.800 191 P CB 1.031 32.560 31.700 -0.285 0.000 1.066 192 V N 0.651 120.627 119.914 0.102 0.000 2.555 192 V HA 0.288 4.408 4.120 -0.001 0.000 0.302 192 V C 0.733 176.817 176.094 -0.017 0.000 1.038 192 V CA -0.525 61.799 62.300 0.041 0.000 0.887 192 V CB 1.483 33.235 31.823 -0.120 0.000 0.991 192 V HN 0.723 nan 8.190 nan 0.000 0.434 193 S N 3.926 119.425 115.700 -0.335 0.000 2.592 193 S HA 0.302 4.771 4.470 -0.001 0.000 0.271 193 S C 0.921 175.233 174.600 -0.480 0.000 1.326 193 S CA -0.430 57.274 58.200 -0.827 0.000 1.024 193 S CB 1.049 63.588 63.200 -1.101 0.000 0.921 193 S HN 0.657 nan 8.310 nan 0.000 0.527 194 M N 2.593 121.883 119.600 -0.516 0.000 2.108 194 M HA -0.054 4.426 4.480 -0.001 0.000 0.261 194 M C 2.157 178.280 176.300 -0.295 0.000 1.066 194 M CA 2.138 57.229 55.300 -0.349 0.000 1.107 194 M CB -1.369 30.982 32.600 -0.414 0.000 1.356 194 M HN 0.982 nan 8.290 nan 0.000 0.406 195 A N -0.139 122.513 122.820 -0.279 0.000 1.908 195 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 195 A C 2.168 179.607 177.584 -0.241 0.000 1.181 195 A CA 2.210 54.119 52.037 -0.213 0.000 0.627 195 A CB -1.306 17.591 19.000 -0.172 0.000 0.818 195 A HN 0.748 nan 8.150 nan 0.000 0.445 196 N N -0.711 117.837 118.700 -0.253 0.000 2.084 196 N HA -0.140 4.600 4.740 -0.001 0.000 0.190 196 N C 1.927 177.310 175.510 -0.211 0.000 1.030 196 N CA 1.720 54.648 53.050 -0.203 0.000 0.849 196 N CB -0.192 38.186 38.487 -0.183 0.000 1.012 196 N HN 0.548 nan 8.380 nan 0.000 0.423 197 M N 0.461 119.913 119.600 -0.247 0.000 2.149 197 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 197 M C 2.427 178.461 176.300 -0.444 0.000 1.064 197 M CA 1.345 56.521 55.300 -0.207 0.000 1.102 197 M CB -0.273 32.289 32.600 -0.064 0.000 1.369 197 M HN 0.152 nan 8.290 nan 0.000 0.408 198 R N 0.633 120.677 120.500 -0.760 0.000 2.066 198 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 198 R C 2.226 178.326 176.300 -0.333 0.000 1.131 198 R CA 1.648 57.227 56.100 -0.868 0.000 0.955 198 R CB -0.307 29.577 30.300 -0.693 0.000 0.851 198 R HN 0.326 nan 8.270 nan 0.000 0.432 199 A N 0.348 123.032 122.820 -0.227 0.000 1.902 199 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 199 A C 2.276 179.816 177.584 -0.074 0.000 1.181 199 A CA 1.679 53.645 52.037 -0.118 0.000 0.623 199 A CB -0.591 18.348 19.000 -0.102 0.000 0.818 199 A HN 0.247 nan 8.150 nan 0.000 0.443 200 V N 0.061 119.928 119.914 -0.078 0.000 2.343 200 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 200 V C 2.674 178.781 176.094 0.021 0.000 1.051 200 V CA 2.395 64.685 62.300 -0.017 0.000 1.036 200 V CB -0.822 31.000 31.823 -0.003 0.000 0.654 200 V HN 0.691 nan 8.190 nan 0.000 0.451 201 R N 0.750 121.260 120.500 0.016 0.000 2.081 201 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 201 R C 2.113 178.448 176.300 0.059 0.000 1.131 201 R CA 1.962 58.109 56.100 0.078 0.000 0.960 201 R CB -0.502 29.900 30.300 0.171 0.000 0.856 201 R HN 0.610 nan 8.270 nan 0.000 0.436 202 E N -0.291 119.924 120.200 0.025 0.000 2.077 202 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 202 E C 1.814 178.437 176.600 0.038 0.000 0.989 202 E CA 1.352 57.768 56.400 0.027 0.000 0.800 202 E CB -0.189 29.513 29.700 0.003 0.000 0.746 202 E HN 0.209 nan 8.360 nan 0.000 0.452 203 L N 0.945 122.196 121.223 0.047 0.000 2.044 203 L HA -0.143 4.197 4.340 -0.001 0.000 0.205 203 L C 2.550 179.518 176.870 0.164 0.000 1.075 203 L CA 2.303 57.200 54.840 0.096 0.000 0.747 203 L CB -0.928 41.175 42.059 0.072 0.000 0.903 203 L HN 0.207 nan 8.230 nan 0.000 0.435 204 T N -2.809 111.813 114.554 0.114 0.000 2.746 204 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 204 T C 1.929 176.700 174.700 0.118 0.000 1.039 204 T CA 1.683 63.856 62.100 0.122 0.000 1.142 204 T CB -1.131 67.789 68.868 0.086 0.000 0.866 204 T HN 0.475 nan 8.240 nan 0.000 0.444 205 E N 1.739 121.986 120.200 0.078 0.000 2.118 205 E HA 0.126 4.475 4.350 -0.001 0.000 0.195 205 E C 2.415 179.032 176.600 0.028 0.000 0.992 205 E CA 1.600 58.030 56.400 0.051 0.000 0.804 205 E CB -1.283 28.442 29.700 0.042 0.000 0.741 205 E HN 0.904 nan 8.360 nan 0.000 0.458 206 A N -0.175 122.647 122.820 0.004 0.000 2.019 206 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 206 A C 1.913 179.363 177.584 -0.224 0.000 1.164 206 A CA 1.743 53.712 52.037 -0.114 0.000 0.644 206 A CB -0.447 18.455 19.000 -0.163 0.000 0.805 206 A HN 0.673 nan 8.150 nan 0.000 0.449 207 H N -2.108 116.972 119.070 0.017 0.000 2.652 207 H HA 0.378 4.934 4.556 -0.001 0.000 0.274 207 H C 1.378 176.723 175.328 0.028 0.000 1.021 207 H CA 0.415 56.474 56.048 0.020 0.000 1.187 207 H CB 0.492 30.264 29.762 0.016 0.000 1.505 207 H HN 0.551 nan 8.280 nan 0.000 0.530 208 G N 1.211 110.075 108.800 0.108 0.000 2.176 208 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.252 208 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.252 208 G C -0.006 174.953 174.900 0.097 0.000 1.024 208 G CA 0.256 45.407 45.100 0.084 0.000 0.755 208 G HN 0.348 nan 8.290 nan 0.000 0.507 209 I N 0.139 120.775 120.570 0.109 0.000 2.385 209 I HA 0.338 4.508 4.170 -0.001 0.000 0.294 209 I C 0.804 176.966 176.117 0.076 0.000 0.988 209 I CA -0.712 60.652 61.300 0.106 0.000 1.265 209 I CB 1.264 39.326 38.000 0.103 0.000 1.388 209 I HN -0.052 nan 8.210 nan 0.000 0.480 210 K N 4.241 124.689 120.400 0.080 0.000 2.154 210 K HA 0.571 4.891 4.320 -0.001 0.000 0.264 210 K C -0.992 175.566 176.600 -0.070 0.000 1.008 210 K CA -0.525 55.727 56.287 -0.060 0.000 0.937 210 K CB 1.575 34.018 32.500 -0.096 0.000 1.002 210 K HN 0.295 nan 8.250 nan 0.000 0.469 211 V N 3.618 123.354 119.914 -0.297 0.000 2.531 211 V HA 0.407 4.527 4.120 -0.001 0.000 0.301 211 V C -1.215 174.664 176.094 -0.358 0.000 1.034 211 V CA -0.822 61.422 62.300 -0.094 0.000 0.865 211 V CB 0.828 32.703 31.823 0.086 0.000 0.995 211 V HN 0.530 nan 8.190 nan 0.000 0.424 212 F N 3.675 123.786 119.950 0.268 0.000 2.507 212 F HA 0.671 5.198 4.527 -0.001 0.000 0.325 212 F C -0.411 175.641 175.800 0.420 0.000 1.116 212 F CA -0.843 57.267 58.000 0.183 0.000 0.930 212 F CB 1.661 40.603 39.000 -0.096 0.000 1.146 212 F HN 0.315 nan 8.300 nan 0.000 0.447 213 Y N 1.115 121.611 120.300 0.326 0.000 2.352 213 Y HA 0.255 4.805 4.550 -0.001 0.000 0.326 213 Y C 0.154 176.189 175.900 0.225 0.000 1.166 213 Y CA -1.569 56.697 58.100 0.278 0.000 1.182 213 Y CB 0.953 39.639 38.460 0.376 0.000 1.216 213 Y HN 0.415 nan 8.280 nan 0.000 0.474 214 D N 1.726 122.289 120.400 0.272 0.000 2.380 214 D HA 0.350 4.990 4.640 -0.001 0.000 0.230 214 D C 0.284 176.679 176.300 0.158 0.000 1.154 214 D CA -0.132 53.962 54.000 0.156 0.000 0.859 214 D CB 1.079 41.916 40.800 0.062 0.000 1.045 214 D HN 0.617 nan 8.370 nan 0.000 0.495 215 A N 3.187 126.139 122.820 0.221 0.000 2.251 215 A HA 0.023 4.343 4.320 -0.001 0.000 0.209 215 A C 1.951 179.639 177.584 0.173 0.000 1.187 215 A CA 0.261 52.488 52.037 0.316 0.000 0.823 215 A CB -0.239 19.003 19.000 0.404 0.000 0.846 215 A HN 0.597 nan 8.150 nan 0.000 0.486 216 T N 0.642 115.222 114.554 0.043 0.000 2.653 216 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 216 T C 1.287 175.992 174.700 0.009 0.000 1.035 216 T CA 1.724 63.813 62.100 -0.019 0.000 1.154 216 T CB -0.188 68.618 68.868 -0.104 0.000 0.862 216 T HN 0.578 nan 8.240 nan 0.000 0.441 217 R N 0.688 121.184 120.500 -0.007 0.000 2.997 217 R HA 0.256 4.596 4.340 -0.001 0.000 0.358 217 R C 1.739 178.093 176.300 0.090 0.000 1.191 217 R CA -0.188 55.928 56.100 0.026 0.000 1.113 217 R CB -0.280 29.980 30.300 -0.066 0.000 1.433 217 R HN 0.547 nan 8.270 nan 0.000 0.584 218 C N -2.573 116.814 119.300 0.146 0.000 2.448 218 C HA 0.037 4.497 4.460 -0.001 0.000 0.280 218 C C 2.102 177.188 174.990 0.161 0.000 1.398 218 C CA -0.148 58.949 59.018 0.131 0.000 1.774 218 C CB -0.669 27.186 27.740 0.192 0.000 1.888 218 C HN 0.261 nan 8.230 nan 0.000 0.519 219 V N 1.411 121.457 119.914 0.221 0.000 2.346 219 V HA -0.135 3.985 4.120 -0.001 0.000 0.244 219 V C 2.756 178.978 176.094 0.213 0.000 1.037 219 V CA 2.173 64.618 62.300 0.241 0.000 1.029 219 V CB -0.930 31.066 31.823 0.288 0.000 0.663 219 V HN 0.521 nan 8.190 nan 0.000 0.454 220 E N 0.689 121.002 120.200 0.189 0.000 2.086 220 E HA -0.332 4.018 4.350 -0.001 0.000 0.200 220 E C 2.069 178.866 176.600 0.329 0.000 1.012 220 E CA 1.977 58.498 56.400 0.201 0.000 0.812 220 E CB -0.333 29.496 29.700 0.216 0.000 0.743 220 E HN 0.664 nan 8.360 nan 0.000 0.453 221 N N 0.130 118.997 118.700 0.278 0.000 2.084 221 N HA -0.170 4.569 4.740 -0.001 0.000 0.190 221 N C 1.708 177.368 175.510 0.249 0.000 1.030 221 N CA 1.542 54.758 53.050 0.277 0.000 0.849 221 N CB -0.095 38.455 38.487 0.104 0.000 1.012 221 N HN 0.171 nan 8.380 nan 0.000 0.423 222 A N -0.573 122.351 122.820 0.173 0.000 1.933 222 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 222 A C 2.099 179.773 177.584 0.150 0.000 1.175 222 A CA 1.365 53.483 52.037 0.135 0.000 0.628 222 A CB -1.215 17.875 19.000 0.150 0.000 0.814 222 A HN 0.622 nan 8.150 nan 0.000 0.444 223 Y N -0.481 119.867 120.300 0.080 0.000 2.128 223 Y HA -0.255 4.295 4.550 -0.001 0.000 0.284 223 Y C 1.906 177.798 175.900 -0.013 0.000 1.154 223 Y CA 2.039 60.133 58.100 -0.011 0.000 1.149 223 Y CB -0.548 37.789 38.460 -0.204 0.000 0.976 223 Y HN 0.280 nan 8.280 nan 0.000 0.505 224 F N -0.160 119.764 119.950 -0.044 0.000 2.171 224 F HA -0.215 4.312 4.527 -0.001 0.000 0.300 224 F C 2.319 178.097 175.800 -0.037 0.000 1.090 224 F CA 1.580 59.504 58.000 -0.126 0.000 1.293 224 F CB -0.702 38.244 39.000 -0.089 0.000 1.013 224 F HN 0.049 nan 8.300 nan 0.000 0.486 225 I N -0.068 120.649 120.570 0.245 0.000 2.127 225 I HA -0.351 3.819 4.170 -0.001 0.000 0.241 225 I C 2.534 178.683 176.117 0.054 0.000 1.075 225 I CA 1.562 62.934 61.300 0.120 0.000 1.334 225 I CB -0.495 37.400 38.000 -0.175 0.000 1.040 225 I HN 0.059 nan 8.210 nan 0.000 0.405 226 K N 0.902 121.304 120.400 0.002 0.000 2.063 226 K HA -0.270 4.049 4.320 -0.001 0.000 0.208 226 K C 2.129 178.700 176.600 -0.047 0.000 1.048 226 K CA 1.868 58.170 56.287 0.024 0.000 0.928 226 K CB -0.076 32.433 32.500 0.015 0.000 0.713 226 K HN 0.299 nan 8.250 nan 0.000 0.442 227 E N -0.357 119.700 120.200 -0.239 0.000 2.112 227 E HA -0.157 4.193 4.350 -0.001 0.000 0.190 227 E C 1.412 178.005 176.600 -0.011 0.000 0.979 227 E CA 1.043 57.318 56.400 -0.208 0.000 0.814 227 E CB 0.318 29.736 29.700 -0.470 0.000 0.762 227 E HN 0.409 nan 8.360 nan 0.000 0.460 228 Q N -0.666 119.185 119.800 0.084 0.000 2.210 228 Q HA 0.151 4.491 4.340 -0.001 0.000 0.252 228 Q C -0.240 175.943 176.000 0.305 0.000 0.811 228 Q CA -0.140 55.767 55.803 0.173 0.000 0.953 228 Q CB 1.176 29.969 28.738 0.092 0.000 1.136 228 Q HN 0.033 nan 8.270 nan 0.000 0.491 229 E N 1.979 122.371 120.200 0.321 0.000 2.115 229 E HA 0.080 4.430 4.350 -0.001 0.000 0.282 229 E C -0.515 176.267 176.600 0.303 0.000 0.987 229 E CA -0.358 56.190 56.400 0.246 0.000 0.797 229 E CB 0.691 30.370 29.700 -0.035 0.000 1.086 229 E HN -0.024 nan 8.360 nan 0.000 0.397 230 Q N 2.020 121.941 119.800 0.203 0.000 2.304 230 Q HA 0.051 4.390 4.340 -0.001 0.000 0.301 230 Q C 0.872 176.947 176.000 0.125 0.000 1.063 230 Q CA 1.401 57.286 55.803 0.137 0.000 0.947 230 Q CB 1.145 29.929 28.738 0.077 0.000 1.201 230 Q HN 1.004 nan 8.270 nan 0.000 0.389 231 G N 1.902 110.709 108.800 0.011 0.000 2.195 231 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.246 231 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.246 231 G C 0.318 174.976 174.900 -0.404 0.000 0.984 231 G CA 0.064 45.047 45.100 -0.195 0.000 0.633 231 G HN 0.546 nan 8.290 nan 0.000 0.525 232 F N 1.598 121.548 119.950 -0.000 0.000 2.678 232 F HA 0.229 4.756 4.527 -0.001 0.000 0.305 232 F C 2.220 178.014 175.800 -0.011 0.000 1.090 232 F CA 0.569 58.570 58.000 0.002 0.000 1.272 232 F CB 0.378 39.387 39.000 0.016 0.000 1.060 232 F HN 0.268 nan 8.300 nan 0.000 0.576 233 E N -0.036 120.213 120.200 0.082 0.000 2.204 233 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 233 E C 0.397 176.987 176.600 -0.016 0.000 0.990 233 E CA 1.156 57.575 56.400 0.033 0.000 0.821 233 E CB -0.423 29.287 29.700 0.016 0.000 0.750 233 E HN 0.373 nan 8.360 nan 0.000 0.477 234 N N 0.788 119.473 118.700 -0.025 0.000 2.234 234 N HA 0.130 4.870 4.740 -0.001 0.000 0.227 234 N C -0.460 175.034 175.510 -0.027 0.000 1.151 234 N CA -0.021 53.003 53.050 -0.044 0.000 0.865 234 N CB 0.878 39.336 38.487 -0.049 0.000 1.066 234 N HN 0.117 nan 8.380 nan 0.000 0.515 235 K N 0.879 121.288 120.400 0.014 0.000 2.118 235 K HA 0.270 4.590 4.320 -0.001 0.000 0.267 235 K C 0.543 177.185 176.600 0.071 0.000 0.991 235 K CA -0.455 55.864 56.287 0.053 0.000 0.916 235 K CB 1.206 33.782 32.500 0.127 0.000 1.041 235 K HN 0.015 nan 8.250 nan 0.000 0.455 236 S N 2.067 117.813 115.700 0.077 0.000 2.603 236 S HA 0.132 4.602 4.470 -0.001 0.000 0.268 236 S C 1.479 176.174 174.600 0.159 0.000 1.317 236 S CA -0.713 57.547 58.200 0.100 0.000 1.012 236 S CB 0.454 63.709 63.200 0.092 0.000 0.926 236 S HN 0.434 nan 8.310 nan 0.000 0.539 237 I N 1.531 122.227 120.570 0.210 0.000 2.151 237 I HA -0.227 3.943 4.170 -0.001 0.000 0.243 237 I C 2.869 179.116 176.117 0.217 0.000 1.080 237 I CA 2.019 63.463 61.300 0.241 0.000 1.339 237 I CB -2.330 35.849 38.000 0.298 0.000 1.039 237 I HN 0.892 nan 8.210 nan 0.000 0.409 238 A N 0.462 123.403 122.820 0.201 0.000 1.883 238 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 238 A C 2.266 179.966 177.584 0.192 0.000 1.186 238 A CA 1.805 53.961 52.037 0.199 0.000 0.624 238 A CB -0.700 18.395 19.000 0.159 0.000 0.822 238 A HN 0.503 nan 8.150 nan 0.000 0.444 239 E N -0.424 119.865 120.200 0.149 0.000 2.110 239 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 239 E C 1.895 178.604 176.600 0.183 0.000 0.988 239 E CA 1.234 57.715 56.400 0.134 0.000 0.804 239 E CB -0.290 29.468 29.700 0.097 0.000 0.745 239 E HN 0.722 nan 8.360 nan 0.000 0.458 240 I N 0.478 121.163 120.570 0.193 0.000 2.202 240 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 240 I C 2.351 178.540 176.117 0.121 0.000 1.091 240 I CA 0.767 62.173 61.300 0.177 0.000 1.368 240 I CB -0.253 37.840 38.000 0.156 0.000 1.058 240 I HN -0.007 nan 8.210 nan 0.000 0.410 241 V N 0.471 120.479 119.914 0.156 0.000 2.332 241 V HA -0.356 3.763 4.120 -0.001 0.000 0.248 241 V C 2.480 178.669 176.094 0.159 0.000 1.055 241 V CA 2.457 64.843 62.300 0.143 0.000 1.038 241 V CB -0.945 31.055 31.823 0.295 0.000 0.651 241 V HN 0.501 nan 8.190 nan 0.000 0.450 242 H N -0.187 118.958 119.070 0.125 0.000 2.357 242 H HA -0.142 4.414 4.556 -0.001 0.000 0.301 242 H C 2.400 177.707 175.328 -0.034 0.000 1.082 242 H CA 1.935 58.031 56.048 0.080 0.000 1.342 242 H CB 0.122 29.921 29.762 0.061 0.000 1.389 242 H HN 0.492 nan 8.280 nan 0.000 0.511 243 E N 0.011 120.283 120.200 0.120 0.000 2.077 243 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 243 E C 2.115 178.630 176.600 -0.143 0.000 0.989 243 E CA 1.304 57.694 56.400 -0.018 0.000 0.800 243 E CB 0.000 29.777 29.700 0.128 0.000 0.746 243 E HN 0.538 nan 8.360 nan 0.000 0.452 244 M N -0.290 119.269 119.600 -0.069 0.000 2.082 244 M HA -0.208 4.271 4.480 -0.001 0.000 0.258 244 M C 2.001 178.169 176.300 -0.221 0.000 1.071 244 M CA 1.705 56.953 55.300 -0.086 0.000 1.103 244 M CB -0.412 31.989 32.600 -0.332 0.000 1.307 244 M HN 0.129 nan 8.290 nan 0.000 0.409 245 F N 0.331 120.134 119.950 -0.245 0.000 2.451 245 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 245 F C 2.812 178.230 175.800 -0.637 0.000 1.101 245 F CA 1.258 58.943 58.000 -0.525 0.000 1.436 245 F CB -1.126 37.435 39.000 -0.731 0.000 1.074 245 F HN 0.276 nan 8.300 nan 0.000 0.553 246 S N -1.002 114.412 115.700 -0.478 0.000 2.507 246 S HA -0.212 4.257 4.470 -0.001 0.000 0.235 246 S C 1.279 175.572 174.600 -0.512 0.000 0.988 246 S CA 0.857 58.731 58.200 -0.544 0.000 0.944 246 S CB -0.902 61.947 63.200 -0.585 0.000 0.762 246 S HN 0.419 nan 8.310 nan 0.000 0.526 247 Y N 1.843 122.055 120.300 -0.147 0.000 2.493 247 Y HA 0.681 5.231 4.550 -0.001 0.000 0.275 247 Y C 0.947 176.754 175.900 -0.156 0.000 1.183 247 Y CA -0.646 57.403 58.100 -0.084 0.000 1.258 247 Y CB -0.379 38.097 38.460 0.026 0.000 1.108 247 Y HN 0.459 nan 8.280 nan 0.000 0.521 248 A N -0.676 122.034 122.820 -0.185 0.000 2.423 248 A HA 0.521 4.840 4.320 -0.001 0.000 0.304 248 A C 0.190 177.767 177.584 -0.011 0.000 1.104 248 A CA -0.608 51.287 52.037 -0.237 0.000 0.757 248 A CB 1.103 19.702 19.000 -0.668 0.000 1.313 248 A HN 0.148 nan 8.150 nan 0.000 0.423 249 D N 0.023 120.331 120.400 -0.153 0.000 2.354 249 D HA 0.330 4.970 4.640 -0.001 0.000 0.209 249 D C 0.792 177.086 176.300 -0.010 0.000 1.015 249 D CA 1.597 55.505 54.000 -0.153 0.000 0.867 249 D CB 0.916 41.430 40.800 -0.477 0.000 0.933 249 D HN 0.862 nan 8.370 nan 0.000 0.520 250 G N -0.214 108.565 108.800 -0.035 0.000 2.340 250 G HA2 0.403 4.363 3.960 -0.001 0.000 0.299 250 G HA3 0.403 4.363 3.960 -0.001 0.000 0.299 250 G C -1.505 173.222 174.900 -0.289 0.000 1.291 250 G CA -0.160 44.678 45.100 -0.436 0.000 0.841 250 G HN 0.265 nan 8.290 nan 0.000 0.500 251 C N -2.090 116.972 119.300 -0.396 0.000 3.321 251 C HA 0.920 5.380 4.460 -0.001 0.000 0.329 251 C C -0.313 174.643 174.990 -0.056 0.000 1.394 251 C CA -0.420 58.578 59.018 -0.034 0.000 1.291 251 C CB 1.298 29.084 27.740 0.077 0.000 1.606 251 C HN 1.093 nan 8.230 nan 0.000 0.463 252 T N 1.963 116.520 114.554 0.006 0.000 2.856 252 T HA 0.720 5.069 4.350 -0.001 0.000 0.283 252 T C -0.908 173.719 174.700 -0.121 0.000 1.008 252 T CA -0.270 61.784 62.100 -0.076 0.000 0.997 252 T CB 1.039 69.875 68.868 -0.053 0.000 0.992 252 T HN 0.869 nan 8.240 nan 0.000 0.454 253 M N 2.957 122.358 119.600 -0.332 0.000 2.324 253 M HA 0.426 4.906 4.480 -0.001 0.000 0.288 253 M C -0.648 175.418 176.300 -0.389 0.000 1.097 253 M CA -0.606 54.442 55.300 -0.419 0.000 0.928 253 M CB 1.949 34.108 32.600 -0.734 0.000 1.648 253 M HN 0.546 nan 8.290 nan 0.000 0.460 254 S N 2.811 118.384 115.700 -0.212 0.000 2.494 254 S HA 0.330 4.800 4.470 -0.001 0.000 0.312 254 S C 1.196 175.719 174.600 -0.127 0.000 1.121 254 S CA 0.189 58.299 58.200 -0.150 0.000 1.068 254 S CB 0.173 63.330 63.200 -0.072 0.000 1.141 254 S HN 0.931 nan 8.310 nan 0.000 0.527 255 G N 4.259 112.975 108.800 -0.141 0.000 2.470 255 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.220 255 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.220 255 G C 1.295 176.190 174.900 -0.009 0.000 1.121 255 G CA 0.331 45.402 45.100 -0.048 0.000 0.766 255 G HN 0.734 nan 8.290 nan 0.000 0.553 256 K N -0.250 120.141 120.400 -0.016 0.000 2.442 256 K HA -0.058 4.262 4.320 -0.001 0.000 0.199 256 K C 1.825 178.438 176.600 0.022 0.000 1.044 256 K CA 0.822 57.113 56.287 0.006 0.000 0.941 256 K CB 0.073 32.581 32.500 0.014 0.000 0.759 256 K HN 0.193 nan 8.250 nan 0.000 0.472 257 K N 0.258 120.669 120.400 0.018 0.000 3.216 257 K HA 0.057 4.377 4.320 -0.001 0.000 0.207 257 K C 1.270 177.910 176.600 0.065 0.000 1.115 257 K CA 0.446 56.754 56.287 0.034 0.000 1.370 257 K CB -0.268 32.230 32.500 -0.004 0.000 1.892 257 K HN -0.204 nan 8.250 nan 0.000 0.473 258 D N 0.020 120.473 120.400 0.087 0.000 2.348 258 D HA -0.051 4.589 4.640 -0.001 0.000 0.216 258 D C 0.791 177.175 176.300 0.139 0.000 0.970 258 D CA 0.564 54.653 54.000 0.147 0.000 0.889 258 D CB -0.101 40.814 40.800 0.192 0.000 0.912 258 D HN 0.178 nan 8.370 nan 0.000 0.524 259 C N -0.057 119.302 119.300 0.099 0.000 2.539 259 C HA 0.173 4.633 4.460 -0.001 0.000 0.271 259 C C 1.389 176.377 174.990 -0.004 0.000 1.412 259 C CA -0.245 58.811 59.018 0.063 0.000 1.729 259 C CB -1.493 26.293 27.740 0.077 0.000 1.739 259 C HN 0.421 nan 8.230 nan 0.000 0.570 260 L N -0.326 120.895 121.223 -0.004 0.000 3.717 260 L HA -0.175 4.165 4.340 -0.001 0.000 0.411 260 L C 0.119 176.947 176.870 -0.070 0.000 1.233 260 L CA 0.109 54.917 54.840 -0.053 0.000 0.917 260 L CB -2.041 39.933 42.059 -0.142 0.000 1.902 260 L HN 0.421 nan 8.230 nan 0.000 0.894 261 V N -5.510 114.376 119.914 -0.046 0.000 3.155 261 V HA 0.510 4.630 4.120 -0.001 0.000 0.313 261 V C 0.743 176.816 176.094 -0.035 0.000 1.162 261 V CA -0.171 62.089 62.300 -0.066 0.000 1.048 261 V CB 1.963 33.745 31.823 -0.068 0.000 1.092 261 V HN 0.173 nan 8.190 nan 0.000 0.447 262 N N -0.102 118.572 118.700 -0.043 0.000 2.254 262 N HA 0.510 5.250 4.740 -0.001 0.000 0.190 262 N C -0.430 175.085 175.510 0.007 0.000 1.107 262 N CA 0.324 53.368 53.050 -0.009 0.000 0.869 262 N CB 0.866 39.348 38.487 -0.008 0.000 0.983 262 N HN 0.661 nan 8.380 nan 0.000 0.487 263 I N -1.092 119.477 120.570 -0.002 0.000 2.947 263 I HA 0.556 4.726 4.170 -0.001 0.000 0.301 263 I C -1.394 174.730 176.117 0.013 0.000 1.453 263 I CA -0.093 61.219 61.300 0.021 0.000 0.984 263 I CB 1.810 39.836 38.000 0.044 0.000 1.333 263 I HN 0.048 nan 8.210 nan 0.000 0.475 264 G N 2.838 111.648 108.800 0.017 0.000 2.528 264 G HA2 0.605 4.565 3.960 -0.001 0.000 0.681 264 G HA3 0.605 4.565 3.960 -0.001 0.000 0.681 264 G C -0.933 173.957 174.900 -0.018 0.000 1.340 264 G CA -0.158 44.958 45.100 0.025 0.000 0.855 264 G HN 1.594 nan 8.290 nan 0.000 0.649 265 G N -0.667 108.134 108.800 0.002 0.000 2.606 265 G HA2 1.118 5.077 3.960 -0.001 0.000 0.300 265 G HA3 1.118 5.077 3.960 -0.001 0.000 0.300 265 G C -1.008 173.917 174.900 0.042 0.000 1.360 265 G CA 0.332 45.362 45.100 -0.118 0.000 0.783 265 G HN 2.116 nan 8.290 nan 0.000 0.484 266 F N -2.175 117.755 119.950 -0.032 0.000 2.741 266 F HA 0.803 5.330 4.527 -0.001 0.000 0.311 266 F C -1.846 173.928 175.800 -0.043 0.000 1.149 266 F CA -1.451 56.530 58.000 -0.032 0.000 0.930 266 F CB 1.635 40.612 39.000 -0.037 0.000 1.312 266 F HN 0.616 nan 8.300 nan 0.000 0.450 267 L N 2.019 123.364 121.223 0.204 0.000 2.341 267 L HA 0.843 5.183 4.340 -0.001 0.000 0.278 267 L C -1.257 175.675 176.870 0.104 0.000 1.005 267 L CA -0.367 54.517 54.840 0.073 0.000 0.818 267 L CB 1.424 43.477 42.059 -0.010 0.000 1.259 267 L HN 0.966 nan 8.230 nan 0.000 0.418 268 C N 6.312 125.591 119.300 -0.034 0.000 2.493 268 C HA 0.918 5.378 4.460 -0.001 0.000 0.326 268 C C -0.022 174.756 174.990 -0.354 0.000 1.200 268 C CA -0.844 58.052 59.018 -0.204 0.000 1.739 268 C CB 1.355 28.848 27.740 -0.412 0.000 2.300 268 C HN 0.928 nan 8.230 nan 0.000 0.500 269 M N 1.312 120.797 119.600 -0.192 0.000 2.644 269 M HA 0.437 4.917 4.480 -0.001 0.000 0.273 269 M C -1.239 175.113 176.300 0.088 0.000 1.253 269 M CA -0.265 55.003 55.300 -0.054 0.000 0.852 269 M CB 1.455 34.114 32.600 0.098 0.000 1.708 269 M HN 0.654 nan 8.290 nan 0.000 0.471 270 N N -0.168 118.626 118.700 0.157 0.000 2.415 270 N HA 0.038 4.777 4.740 -0.001 0.000 0.174 270 N C -0.655 174.968 175.510 0.188 0.000 1.048 270 N CA 0.058 53.187 53.050 0.132 0.000 0.895 270 N CB 0.451 39.014 38.487 0.126 0.000 1.036 270 N HN 0.734 nan 8.380 nan 0.000 0.449 271 D N 0.389 120.921 120.400 0.220 0.000 2.383 271 D HA 0.011 4.651 4.640 -0.001 0.000 0.252 271 D C 0.296 176.755 176.300 0.265 0.000 1.166 271 D CA -0.084 54.042 54.000 0.211 0.000 0.879 271 D CB 0.787 41.693 40.800 0.176 0.000 1.164 271 D HN -0.022 nan 8.370 nan 0.000 0.462 272 D N 2.715 123.262 120.400 0.245 0.000 2.117 272 D HA -0.133 4.506 4.640 -0.001 0.000 0.198 272 D C 1.482 177.857 176.300 0.126 0.000 0.982 272 D CA 0.864 54.992 54.000 0.212 0.000 0.828 272 D CB 0.192 41.111 40.800 0.200 0.000 0.967 272 D HN 0.486 nan 8.370 nan 0.000 0.464 273 E N 0.292 120.555 120.200 0.105 0.000 2.072 273 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 273 E C 2.074 178.709 176.600 0.057 0.000 0.985 273 E CA 0.290 56.728 56.400 0.064 0.000 0.801 273 E CB -0.395 29.341 29.700 0.059 0.000 0.750 273 E HN 0.324 nan 8.360 nan 0.000 0.452 274 M N -0.220 119.436 119.600 0.093 0.000 2.149 274 M HA -0.200 4.279 4.480 -0.001 0.000 0.261 274 M C 2.093 178.450 176.300 0.095 0.000 1.064 274 M CA 1.290 56.639 55.300 0.083 0.000 1.102 274 M CB -0.160 32.506 32.600 0.110 0.000 1.369 274 M HN 0.048 nan 8.290 nan 0.000 0.408 275 F N 0.625 120.530 119.950 -0.076 0.000 2.095 275 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 275 F C 2.311 178.029 175.800 -0.138 0.000 1.104 275 F CA 1.960 59.861 58.000 -0.165 0.000 1.232 275 F CB -0.890 37.820 39.000 -0.483 0.000 0.987 275 F HN 0.136 nan 8.300 nan 0.000 0.475 276 S N -0.322 115.240 115.700 -0.231 0.000 2.356 276 S HA -0.188 4.281 4.470 -0.001 0.000 0.223 276 S C 2.245 176.722 174.600 -0.205 0.000 1.032 276 S CA 1.512 59.536 58.200 -0.292 0.000 1.005 276 S CB -0.601 62.509 63.200 -0.150 0.000 0.867 276 S HN 0.435 nan 8.310 nan 0.000 0.449 277 S N 1.605 117.241 115.700 -0.107 0.000 2.368 277 S HA -0.033 4.437 4.470 -0.001 0.000 0.225 277 S C 2.260 176.814 174.600 -0.077 0.000 1.030 277 S CA 0.943 59.101 58.200 -0.070 0.000 0.999 277 S CB -0.510 62.673 63.200 -0.029 0.000 0.844 277 S HN 0.601 nan 8.310 nan 0.000 0.459 278 A N 1.711 124.484 122.820 -0.078 0.000 1.902 278 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 278 A C 2.053 179.576 177.584 -0.101 0.000 1.181 278 A CA 1.452 53.453 52.037 -0.060 0.000 0.623 278 A CB -0.401 18.602 19.000 0.005 0.000 0.818 278 A HN 0.426 nan 8.150 nan 0.000 0.443 279 K N -0.420 119.855 120.400 -0.210 0.000 2.097 279 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 279 K C 1.943 178.445 176.600 -0.165 0.000 1.050 279 K CA 1.355 57.496 56.287 -0.243 0.000 0.938 279 K CB -0.147 32.098 32.500 -0.425 0.000 0.718 279 K HN 0.621 nan 8.250 nan 0.000 0.442 280 E N 0.684 120.802 120.200 -0.137 0.000 2.058 280 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 280 E C 1.967 178.536 176.600 -0.051 0.000 0.997 280 E CA 0.986 57.333 56.400 -0.088 0.000 0.801 280 E CB -0.054 29.605 29.700 -0.068 0.000 0.746 280 E HN 0.083 nan 8.360 nan 0.000 0.450 281 L N 0.581 121.790 121.223 -0.022 0.000 2.109 281 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 281 L C 2.324 179.246 176.870 0.086 0.000 1.086 281 L CA 1.032 55.904 54.840 0.054 0.000 0.760 281 L CB -0.411 41.690 42.059 0.070 0.000 0.910 281 L HN -0.012 nan 8.230 nan 0.000 0.437 282 V N -1.245 118.676 119.914 0.012 0.000 2.469 282 V HA -0.254 3.865 4.120 -0.001 0.000 0.251 282 V C 2.417 178.493 176.094 -0.031 0.000 1.064 282 V CA 1.774 64.075 62.300 0.001 0.000 1.066 282 V CB -0.019 31.762 31.823 -0.069 0.000 0.667 282 V HN 0.281 nan 8.190 nan 0.000 0.461 283 V N -0.370 119.501 119.914 -0.072 0.000 2.469 283 V HA -0.217 3.903 4.120 -0.001 0.000 0.251 283 V C 2.424 178.472 176.094 -0.077 0.000 1.064 283 V CA 2.088 64.337 62.300 -0.086 0.000 1.066 283 V CB -0.272 31.501 31.823 -0.083 0.000 0.667 283 V HN 0.484 nan 8.190 nan 0.000 0.461 284 V N -1.438 118.419 119.914 -0.096 0.000 2.379 284 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 284 V C 1.955 177.853 176.094 -0.327 0.000 1.044 284 V CA 2.122 64.265 62.300 -0.262 0.000 1.036 284 V CB -0.554 31.026 31.823 -0.407 0.000 0.664 284 V HN 0.590 nan 8.190 nan 0.000 0.453 285 Y N -1.202 119.087 120.300 -0.018 0.000 2.558 285 Y HA 0.169 4.718 4.550 -0.000 0.000 0.273 285 Y C 2.502 178.401 175.900 -0.002 0.000 1.100 285 Y CA 0.419 58.518 58.100 -0.001 0.000 1.276 285 Y CB 0.448 38.916 38.460 0.013 0.000 1.196 285 Y HN 0.139 nan 8.280 nan 0.000 0.527 286 E N -0.875 119.397 120.200 0.120 0.000 2.288 286 E HA 0.413 4.762 4.350 -0.001 0.000 0.200 286 E C 0.958 177.541 176.600 -0.029 0.000 0.880 286 E CA 1.016 57.454 56.400 0.065 0.000 0.971 286 E CB 0.849 30.583 29.700 0.056 0.000 0.954 286 E HN 0.314 nan 8.360 nan 0.000 0.489 287 G N 0.745 109.450 108.800 -0.159 0.000 2.356 287 G HA2 0.181 4.141 3.960 -0.001 0.000 0.288 287 G HA3 0.181 4.141 3.960 -0.001 0.000 0.288 287 G C -1.202 173.340 174.900 -0.596 0.000 1.302 287 G CA -0.626 44.236 45.100 -0.396 0.000 0.887 287 G HN -0.039 nan 8.290 nan 0.000 0.521 288 M N 0.840 119.880 119.600 -0.933 0.000 2.232 288 M HA 0.397 4.877 4.480 -0.001 0.000 0.321 288 M C -1.296 174.606 176.300 -0.663 0.000 1.101 288 M CA -1.867 53.056 55.300 -0.628 0.000 1.181 288 M CB 0.958 33.233 32.600 -0.543 0.000 1.432 288 M HN 0.201 nan 8.290 nan 0.000 0.457 289 P HA -0.077 nan 4.420 nan 0.000 0.223 289 P C 0.422 177.419 177.300 -0.505 0.000 1.144 289 P CA 1.175 64.068 63.100 -0.346 0.000 0.783 289 P CB -0.064 31.482 31.700 -0.256 0.000 0.771 290 S N -2.398 112.916 115.700 -0.642 0.000 2.593 290 S HA -0.011 4.459 4.470 -0.001 0.000 0.217 290 S C 1.177 175.471 174.600 -0.511 0.000 0.966 290 S CA 0.241 57.898 58.200 -0.905 0.000 0.914 290 S CB -1.037 61.802 63.200 -0.602 0.000 0.776 290 S HN 0.392 nan 8.310 nan 0.000 0.523 291 Y N -2.306 117.775 120.300 -0.364 0.000 2.463 291 Y HA 0.514 5.063 4.550 -0.001 0.000 0.288 291 Y C 1.056 176.915 175.900 -0.068 0.000 1.041 291 Y CA -0.380 57.617 58.100 -0.172 0.000 1.054 291 Y CB -0.292 38.046 38.460 -0.203 0.000 1.380 291 Y HN 0.148 nan 8.280 nan 0.000 0.581 292 G N 1.525 109.923 108.800 -0.670 0.000 2.356 292 G HA2 0.086 4.045 3.960 -0.001 0.000 0.296 292 G HA3 0.086 4.045 3.960 -0.001 0.000 0.296 292 G C 1.246 176.094 174.900 -0.086 0.000 1.022 292 G CA 1.028 45.928 45.100 -0.334 0.000 0.961 292 G HN 1.875 nan 8.290 nan 0.000 0.510 293 G N -2.159 106.637 108.800 -0.008 0.000 2.147 293 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.244 293 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.244 293 G C 0.231 175.291 174.900 0.266 0.000 1.005 293 G CA 0.581 45.831 45.100 0.250 0.000 0.713 293 G HN 1.392 nan 8.290 nan 0.000 0.515 294 L N 0.062 121.470 121.223 0.308 0.000 2.346 294 L HA 0.788 5.128 4.340 -0.001 0.000 0.274 294 L C 0.975 177.937 176.870 0.153 0.000 1.007 294 L CA -0.786 54.171 54.840 0.196 0.000 0.818 294 L CB 1.873 44.024 42.059 0.154 0.000 1.284 294 L HN 0.286 nan 8.230 nan 0.000 0.424 295 A N 1.672 124.531 122.820 0.065 0.000 2.466 295 A HA 0.336 4.655 4.320 -0.001 0.000 0.238 295 A C 1.344 178.943 177.584 0.024 0.000 1.074 295 A CA 0.494 52.538 52.037 0.012 0.000 0.774 295 A CB 0.263 19.262 19.000 -0.002 0.000 1.015 295 A HN 0.993 nan 8.150 nan 0.000 0.498 296 G N 1.078 109.881 108.800 0.006 0.000 2.476 296 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.218 296 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.218 296 G C 1.506 176.410 174.900 0.008 0.000 1.164 296 G CA 1.238 46.349 45.100 0.018 0.000 0.768 296 G HN 0.984 nan 8.290 nan 0.000 0.560 297 R N 0.124 120.619 120.500 -0.009 0.000 2.127 297 R HA -0.027 4.312 4.340 -0.001 0.000 0.238 297 R C 1.656 177.919 176.300 -0.062 0.000 1.134 297 R CA 1.757 57.837 56.100 -0.034 0.000 0.975 297 R CB -0.483 29.792 30.300 -0.042 0.000 0.865 297 R HN 0.202 nan 8.270 nan 0.000 0.447 298 D N 0.818 121.193 120.400 -0.042 0.000 2.162 298 D HA -0.020 4.619 4.640 -0.001 0.000 0.203 298 D C 2.072 178.352 176.300 -0.033 0.000 0.967 298 D CA 1.119 55.090 54.000 -0.050 0.000 0.840 298 D CB -0.084 40.706 40.800 -0.017 0.000 0.972 298 D HN 0.301 nan 8.370 nan 0.000 0.482 299 M N 0.532 120.131 119.600 -0.001 0.000 2.108 299 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 299 M C 2.141 178.397 176.300 -0.074 0.000 1.066 299 M CA 1.225 56.519 55.300 -0.011 0.000 1.107 299 M CB -0.089 32.537 32.600 0.043 0.000 1.356 299 M HN -0.137 nan 8.290 nan 0.000 0.406 300 E N 0.730 120.901 120.200 -0.049 0.000 2.051 300 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 300 E C 1.875 178.415 176.600 -0.099 0.000 0.991 300 E CA 1.963 58.337 56.400 -0.044 0.000 0.799 300 E CB -0.207 29.502 29.700 0.015 0.000 0.748 300 E HN 0.402 nan 8.360 nan 0.000 0.449 301 A N 0.384 123.134 122.820 -0.117 0.000 1.933 301 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 301 A C 2.343 179.842 177.584 -0.141 0.000 1.175 301 A CA 1.852 53.795 52.037 -0.157 0.000 0.628 301 A CB -0.634 18.233 19.000 -0.222 0.000 0.814 301 A HN 0.464 nan 8.150 nan 0.000 0.444 302 M N -0.572 118.957 119.600 -0.118 0.000 2.156 302 M HA -0.035 4.445 4.480 -0.001 0.000 0.264 302 M C 2.265 178.474 176.300 -0.151 0.000 1.067 302 M CA 1.446 56.692 55.300 -0.089 0.000 1.131 302 M CB -0.202 32.384 32.600 -0.022 0.000 1.368 302 M HN 0.413 nan 8.290 nan 0.000 0.416 303 A N 0.743 123.407 122.820 -0.260 0.000 1.883 303 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 303 A C 1.976 179.366 177.584 -0.324 0.000 1.186 303 A CA 1.881 53.651 52.037 -0.445 0.000 0.624 303 A CB -1.051 17.396 19.000 -0.922 0.000 0.822 303 A HN 0.611 nan 8.150 nan 0.000 0.444 304 I N -0.572 119.872 120.570 -0.211 0.000 2.252 304 I HA -0.154 4.015 4.170 -0.001 0.000 0.245 304 I C 2.700 178.764 176.117 -0.089 0.000 1.102 304 I CA 1.073 62.325 61.300 -0.079 0.000 1.385 304 I CB -0.596 37.385 38.000 -0.031 0.000 1.064 304 I HN 0.397 nan 8.210 nan 0.000 0.414 305 G N 0.970 109.704 108.800 -0.110 0.000 2.402 305 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 305 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 305 G C 1.647 176.501 174.900 -0.076 0.000 1.162 305 G CA 0.446 45.481 45.100 -0.109 0.000 0.777 305 G HN 0.234 nan 8.290 nan 0.000 0.539 306 L N 0.609 121.798 121.223 -0.056 0.000 2.046 306 L HA 0.060 4.400 4.340 -0.001 0.000 0.208 306 L C 2.694 179.572 176.870 0.014 0.000 1.077 306 L CA 2.123 56.960 54.840 -0.004 0.000 0.747 306 L CB -0.536 41.489 42.059 -0.057 0.000 0.896 306 L HN 0.234 nan 8.230 nan 0.000 0.432 307 R N -0.522 119.965 120.500 -0.023 0.000 2.075 307 R HA -0.149 4.191 4.340 -0.001 0.000 0.232 307 R C 2.141 178.456 176.300 0.025 0.000 1.126 307 R CA 1.618 57.727 56.100 0.016 0.000 0.963 307 R CB -0.180 30.127 30.300 0.012 0.000 0.858 307 R HN 0.523 nan 8.270 nan 0.000 0.435 308 E N -0.071 120.112 120.200 -0.029 0.000 2.160 308 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 308 E C 1.844 178.387 176.600 -0.095 0.000 0.991 308 E CA 1.088 57.443 56.400 -0.075 0.000 0.810 308 E CB -0.104 29.494 29.700 -0.170 0.000 0.742 308 E HN 0.449 nan 8.360 nan 0.000 0.466 309 A N 1.132 123.912 122.820 -0.068 0.000 2.070 309 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 309 A C 2.014 179.772 177.584 0.290 0.000 1.159 309 A CA 1.033 53.125 52.037 0.092 0.000 0.656 309 A CB -0.242 18.860 19.000 0.171 0.000 0.800 309 A HN 0.129 nan 8.150 nan 0.000 0.453 310 M N -0.287 119.439 119.600 0.211 0.000 2.630 310 M HA 0.021 4.501 4.480 -0.001 0.000 0.254 310 M C 1.078 177.533 176.300 0.257 0.000 1.092 310 M CA 0.426 55.869 55.300 0.239 0.000 1.087 310 M CB -1.189 31.526 32.600 0.192 0.000 1.453 310 M HN 0.597 nan 8.290 nan 0.000 0.509 311 Q N 0.273 120.232 119.800 0.266 0.000 2.286 311 Q HA -0.078 4.262 4.340 -0.001 0.000 0.267 311 Q C 0.704 176.891 176.000 0.312 0.000 1.028 311 Q CA -0.081 55.884 55.803 0.270 0.000 0.901 311 Q CB 0.685 29.564 28.738 0.236 0.000 1.183 311 Q HN 0.320 nan 8.270 nan 0.000 0.392 312 Y N 5.043 125.454 120.300 0.186 0.000 2.128 312 Y HA -0.286 4.264 4.550 -0.001 0.000 0.284 312 Y C 1.194 177.179 175.900 0.141 0.000 1.154 312 Y CA 2.546 60.750 58.100 0.173 0.000 1.149 312 Y CB 0.298 38.847 38.460 0.149 0.000 0.976 312 Y HN 0.773 nan 8.280 nan 0.000 0.505 313 E N -0.785 119.442 120.200 0.044 0.000 2.110 313 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 313 E C 1.906 178.457 176.600 -0.082 0.000 0.988 313 E CA 1.501 57.853 56.400 -0.080 0.000 0.804 313 E CB -0.774 28.976 29.700 0.082 0.000 0.745 313 E HN 0.739 nan 8.360 nan 0.000 0.458 314 Y N 0.666 120.967 120.300 0.002 0.000 2.070 314 Y HA -0.234 4.316 4.550 -0.000 0.000 0.280 314 Y C 2.109 178.005 175.900 -0.007 0.000 1.148 314 Y CA 1.528 59.674 58.100 0.078 0.000 1.125 314 Y CB -0.492 38.040 38.460 0.119 0.000 0.975 314 Y HN 0.098 nan 8.280 nan 0.000 0.492 315 I N 0.922 121.081 120.570 -0.686 0.000 2.353 315 I HA -0.160 4.010 4.170 -0.001 0.000 0.248 315 I C 2.466 178.062 176.117 -0.869 0.000 1.119 315 I CA 1.599 62.414 61.300 -0.809 0.000 1.417 315 I CB -0.791 37.054 38.000 -0.257 0.000 1.078 315 I HN 0.514 nan 8.210 nan 0.000 0.421 316 E N -0.170 119.494 120.200 -0.893 0.000 2.049 316 E HA -0.360 3.989 4.350 -0.001 0.000 0.198 316 E C 2.341 178.541 176.600 -0.666 0.000 1.007 316 E CA 1.765 57.535 56.400 -1.050 0.000 0.809 316 E CB -0.480 28.716 29.700 -0.839 0.000 0.749 316 E HN 0.680 nan 8.360 nan 0.000 0.450 317 H N 0.556 119.334 119.070 -0.485 0.000 2.389 317 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 317 H C 2.319 177.462 175.328 -0.307 0.000 1.081 317 H CA 1.503 57.373 56.048 -0.297 0.000 1.345 317 H CB -0.026 29.608 29.762 -0.214 0.000 1.393 317 H HN 0.039 nan 8.280 nan 0.000 0.520 318 R N 1.073 121.264 120.500 -0.515 0.000 2.097 318 R HA -0.109 4.231 4.340 -0.001 0.000 0.236 318 R C 2.435 178.496 176.300 -0.399 0.000 1.135 318 R CA 1.709 57.545 56.100 -0.440 0.000 0.934 318 R CB -0.830 29.153 30.300 -0.529 0.000 0.846 318 R HN 0.308 nan 8.270 nan 0.000 0.431 319 V N 1.586 121.209 119.914 -0.486 0.000 2.358 319 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 319 V C 2.390 178.334 176.094 -0.249 0.000 1.047 319 V CA 1.926 63.995 62.300 -0.385 0.000 1.035 319 V CB -0.383 31.043 31.823 -0.662 0.000 0.658 319 V HN 0.361 nan 8.190 nan 0.000 0.452 320 K N -0.368 119.858 120.400 -0.289 0.000 2.288 320 K HA -0.169 4.151 4.320 -0.001 0.000 0.201 320 K C 2.211 178.871 176.600 0.100 0.000 1.048 320 K CA 0.961 57.228 56.287 -0.034 0.000 0.956 320 K CB -0.083 32.420 32.500 0.006 0.000 0.746 320 K HN 0.510 nan 8.250 nan 0.000 0.461 321 Q N 0.939 120.642 119.800 -0.161 0.000 2.046 321 Q HA -0.141 4.198 4.340 -0.001 0.000 0.200 321 Q C 1.972 177.998 176.000 0.043 0.000 0.975 321 Q CA 1.311 57.029 55.803 -0.143 0.000 0.836 321 Q CB 0.142 28.563 28.738 -0.528 0.000 0.896 321 Q HN 0.073 nan 8.270 nan 0.000 0.428 322 V N 1.087 120.996 119.914 -0.008 0.000 2.287 322 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 322 V C 2.513 178.665 176.094 0.098 0.000 1.053 322 V CA 2.262 64.586 62.300 0.041 0.000 1.027 322 V CB -0.758 31.084 31.823 0.032 0.000 0.646 322 V HN 0.398 nan 8.190 nan 0.000 0.447 323 R N -1.069 119.510 120.500 0.132 0.000 2.091 323 R HA -0.238 4.102 4.340 -0.001 0.000 0.238 323 R C 2.365 178.795 176.300 0.216 0.000 1.136 323 R CA 2.109 58.318 56.100 0.182 0.000 0.959 323 R CB -0.504 29.923 30.300 0.211 0.000 0.856 323 R HN 0.629 nan 8.270 nan 0.000 0.437 324 Y N 0.922 121.288 120.300 0.110 0.000 2.114 324 Y HA -0.311 4.239 4.550 -0.001 0.000 0.282 324 Y C 1.997 177.833 175.900 -0.107 0.000 1.165 324 Y CA 1.944 59.943 58.100 -0.169 0.000 1.148 324 Y CB -0.382 37.898 38.460 -0.299 0.000 0.972 324 Y HN 0.177 nan 8.280 nan 0.000 0.504 325 L N 0.561 121.814 121.223 0.049 0.000 2.012 325 L HA -0.063 4.277 4.340 -0.001 0.000 0.210 325 L C 2.470 179.284 176.870 -0.094 0.000 1.073 325 L CA 2.394 57.211 54.840 -0.038 0.000 0.748 325 L CB -1.457 40.623 42.059 0.036 0.000 0.891 325 L HN 0.340 nan 8.230 nan 0.000 0.431 326 G N -1.149 107.632 108.800 -0.030 0.000 2.440 326 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 326 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 326 G C 1.273 176.139 174.900 -0.057 0.000 1.154 326 G CA 0.895 45.981 45.100 -0.022 0.000 0.767 326 G HN 0.450 nan 8.290 nan 0.000 0.552 327 D N 0.558 120.918 120.400 -0.067 0.000 2.117 327 D HA -0.055 4.585 4.640 -0.001 0.000 0.197 327 D C 2.512 178.716 176.300 -0.160 0.000 0.987 327 D CA 0.738 54.695 54.000 -0.072 0.000 0.829 327 D CB -0.064 40.748 40.800 0.021 0.000 0.961 327 D HN 0.078 nan 8.370 nan 0.000 0.460 328 K N 0.579 120.800 120.400 -0.299 0.000 2.057 328 K HA -0.031 4.289 4.320 -0.001 0.000 0.207 328 K C 2.405 178.903 176.600 -0.171 0.000 1.049 328 K CA 0.348 56.460 56.287 -0.291 0.000 0.931 328 K CB -0.716 31.538 32.500 -0.411 0.000 0.714 328 K HN 0.252 nan 8.250 nan 0.000 0.440 329 L N 0.807 121.943 121.223 -0.145 0.000 2.017 329 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 329 L C 2.692 179.485 176.870 -0.128 0.000 1.073 329 L CA 1.414 56.184 54.840 -0.116 0.000 0.745 329 L CB -0.395 41.613 42.059 -0.085 0.000 0.894 329 L HN 0.204 nan 8.230 nan 0.000 0.432 330 K N 0.310 120.647 120.400 -0.106 0.000 2.026 330 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 330 K C 2.125 178.672 176.600 -0.089 0.000 1.048 330 K CA 1.308 57.538 56.287 -0.094 0.000 0.929 330 K CB -0.125 32.338 32.500 -0.061 0.000 0.713 330 K HN 0.254 nan 8.250 nan 0.000 0.439 331 A N 0.751 123.522 122.820 -0.081 0.000 2.032 331 A HA -0.122 4.197 4.320 -0.001 0.000 0.221 331 A C 2.093 179.637 177.584 -0.066 0.000 1.165 331 A CA 1.918 53.916 52.037 -0.066 0.000 0.645 331 A CB -0.593 18.368 19.000 -0.066 0.000 0.807 331 A HN 0.478 nan 8.150 nan 0.000 0.453 332 A N -2.206 120.563 122.820 -0.085 0.000 2.275 332 A HA 0.438 4.758 4.320 -0.001 0.000 0.212 332 A C 1.721 179.244 177.584 -0.101 0.000 1.201 332 A CA 1.089 53.081 52.037 -0.075 0.000 0.843 332 A CB -0.749 18.208 19.000 -0.071 0.000 0.873 332 A HN 1.871 nan 8.150 nan 0.000 0.492 333 G N -1.276 107.442 108.800 -0.136 0.000 2.141 333 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.242 333 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.242 333 G C 0.178 174.824 174.900 -0.422 0.000 0.982 333 G CA 0.104 45.098 45.100 -0.177 0.000 0.662 333 G HN 0.754 nan 8.290 nan 0.000 0.527 334 V N 2.978 122.587 119.914 -0.507 0.000 2.521 334 V HA 0.370 4.490 4.120 -0.001 0.000 0.286 334 V C -1.079 174.765 176.094 -0.416 0.000 1.034 334 V CA -0.872 60.978 62.300 -0.750 0.000 1.045 334 V CB 1.108 32.666 31.823 -0.443 0.000 0.974 334 V HN 0.280 nan 8.190 nan 0.000 0.480 335 P HA 0.401 nan 4.420 nan 0.000 0.276 335 P C -0.687 176.604 177.300 -0.015 0.000 1.243 335 P CA 0.057 63.075 63.100 -0.137 0.000 0.768 335 P CB 0.794 32.447 31.700 -0.079 0.000 0.856 336 I N -0.322 120.244 120.570 -0.007 0.000 3.074 336 I HA 0.504 4.673 4.170 -0.001 0.000 0.310 336 I C -0.535 175.598 176.117 0.028 0.000 1.153 336 I CA -1.694 59.627 61.300 0.034 0.000 0.993 336 I CB 2.038 40.050 38.000 0.019 0.000 1.237 336 I HN -0.104 nan 8.210 nan 0.000 0.443 337 V N 2.625 122.568 119.914 0.049 0.000 2.599 337 V HA 0.131 4.251 4.120 -0.001 0.000 0.300 337 V C 0.235 176.316 176.094 -0.021 0.000 1.034 337 V CA 0.365 62.661 62.300 -0.007 0.000 1.115 337 V CB 0.213 31.995 31.823 -0.068 0.000 0.934 337 V HN 0.738 nan 8.190 nan 0.000 0.485 338 E N 6.139 126.312 120.200 -0.045 0.000 2.277 338 E HA 0.469 4.819 4.350 -0.001 0.000 0.266 338 E C -2.620 173.932 176.600 -0.080 0.000 0.901 338 E CA -2.037 54.335 56.400 -0.047 0.000 0.782 338 E CB 2.233 31.913 29.700 -0.033 0.000 1.228 338 E HN 0.433 nan 8.360 nan 0.000 0.424 339 P HA 0.030 nan 4.420 nan 0.000 0.274 339 P C -0.443 176.831 177.300 -0.042 0.000 1.246 339 P CA -0.454 62.612 63.100 -0.057 0.000 0.795 339 P CB 0.465 32.119 31.700 -0.077 0.000 1.006 340 V N 1.177 121.104 119.914 0.022 0.000 2.673 340 V HA 0.239 4.359 4.120 -0.001 0.000 0.303 340 V C 1.423 177.576 176.094 0.099 0.000 1.046 340 V CA 0.795 63.136 62.300 0.067 0.000 1.126 340 V CB -0.111 31.770 31.823 0.097 0.000 0.934 340 V HN 0.770 nan 8.190 nan 0.000 0.487 341 G N 2.946 111.808 108.800 0.103 0.000 2.543 341 G HA2 0.445 4.405 3.960 -0.001 0.000 0.290 341 G HA3 0.445 4.405 3.960 -0.001 0.000 0.290 341 G C 1.081 176.200 174.900 0.365 0.000 1.310 341 G CA -0.047 45.140 45.100 0.145 0.000 1.025 341 G HN 0.968 nan 8.290 nan 0.000 0.502 342 G N -1.353 107.747 108.800 0.499 0.000 2.511 342 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.217 342 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.217 342 G C 1.126 176.218 174.900 0.320 0.000 1.133 342 G CA 1.464 46.869 45.100 0.508 0.000 0.792 342 G HN 0.793 nan 8.290 nan 0.000 0.539 343 H N -1.764 117.407 119.070 0.167 0.000 3.360 343 H HA 0.606 5.161 4.556 -0.001 0.000 0.262 343 H C 0.309 175.684 175.328 0.078 0.000 1.149 343 H CA 0.490 56.602 56.048 0.107 0.000 1.181 343 H CB 0.175 29.999 29.762 0.102 0.000 1.564 343 H HN 0.324 nan 8.280 nan 0.000 0.565 344 A N 0.735 123.381 122.820 -0.289 0.000 2.608 344 A HA 0.533 4.852 4.320 -0.001 0.000 0.292 344 A C -1.605 175.918 177.584 -0.101 0.000 1.066 344 A CA -0.429 51.413 52.037 -0.326 0.000 0.676 344 A CB 1.612 20.160 19.000 -0.753 0.000 1.277 344 A HN 0.036 nan 8.150 nan 0.000 0.413 345 V N 0.917 120.755 119.914 -0.128 0.000 2.427 345 V HA 0.547 4.666 4.120 -0.001 0.000 0.286 345 V C -1.170 174.876 176.094 -0.080 0.000 1.034 345 V CA -0.129 62.172 62.300 0.000 0.000 0.893 345 V CB 0.940 32.751 31.823 -0.019 0.000 0.982 345 V HN 0.627 nan 8.190 nan 0.000 0.452 346 F N 4.792 124.696 119.950 -0.078 0.000 2.347 346 F HA 0.514 5.040 4.527 -0.001 0.000 0.366 346 F C 0.271 176.051 175.800 -0.032 0.000 1.107 346 F CA -0.657 57.304 58.000 -0.064 0.000 1.058 346 F CB 1.065 40.027 39.000 -0.064 0.000 1.236 346 F HN 0.240 nan 8.300 nan 0.000 0.456 347 L N 3.312 124.588 121.223 0.089 0.000 2.455 347 L HA 0.088 4.428 4.340 -0.001 0.000 0.272 347 L C 0.469 177.421 176.870 0.135 0.000 1.174 347 L CA -0.131 54.775 54.840 0.109 0.000 0.869 347 L CB 0.195 42.294 42.059 0.066 0.000 1.130 347 L HN 0.458 nan 8.230 nan 0.000 0.474 348 D N 2.695 123.183 120.400 0.147 0.000 2.359 348 D HA 0.171 4.811 4.640 -0.001 0.000 0.250 348 D C 0.825 177.224 176.300 0.164 0.000 1.264 348 D CA 0.055 54.130 54.000 0.125 0.000 0.911 348 D CB 1.611 42.462 40.800 0.085 0.000 1.056 348 D HN 0.608 nan 8.370 nan 0.000 0.499 349 A N 5.002 127.893 122.820 0.118 0.000 1.972 349 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 349 A C 2.149 179.796 177.584 0.105 0.000 1.169 349 A CA 1.004 53.100 52.037 0.100 0.000 0.635 349 A CB -0.103 18.917 19.000 0.033 0.000 0.810 349 A HN 0.591 nan 8.150 nan 0.000 0.446 350 R N -0.823 119.727 120.500 0.083 0.000 2.081 350 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 350 R C 2.371 178.706 176.300 0.058 0.000 1.131 350 R CA 1.816 57.952 56.100 0.059 0.000 0.960 350 R CB -0.206 30.126 30.300 0.053 0.000 0.856 350 R HN 0.462 nan 8.270 nan 0.000 0.436 351 R N -1.178 119.370 120.500 0.080 0.000 2.127 351 R HA -0.004 4.335 4.340 -0.001 0.000 0.217 351 R C 1.808 178.171 176.300 0.106 0.000 1.074 351 R CA 0.759 56.898 56.100 0.065 0.000 0.991 351 R CB -0.192 30.136 30.300 0.046 0.000 0.895 351 R HN 0.106 nan 8.270 nan 0.000 0.450 352 F N -0.065 119.905 119.950 0.034 0.000 2.186 352 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 352 F C 0.656 176.435 175.800 -0.035 0.000 1.090 352 F CA 0.610 58.653 58.000 0.072 0.000 1.307 352 F CB 0.341 39.378 39.000 0.062 0.000 1.019 352 F HN -0.057 nan 8.300 nan 0.000 0.489 353 C N 0.512 119.897 119.300 0.141 0.000 2.987 353 C HA 0.246 4.706 4.460 -0.001 0.000 0.262 353 C C 1.569 176.430 174.990 -0.214 0.000 1.531 353 C CA -1.007 57.934 59.018 -0.129 0.000 1.571 353 C CB -1.199 26.458 27.740 -0.137 0.000 2.381 353 C HN 0.388 nan 8.230 nan 0.000 0.519 354 E N 1.443 121.565 120.200 -0.130 0.000 2.169 354 E HA -0.307 4.043 4.350 -0.001 0.000 0.202 354 E C 1.737 178.318 176.600 -0.032 0.000 1.016 354 E CA 2.237 58.602 56.400 -0.059 0.000 0.817 354 E CB -0.091 29.595 29.700 -0.025 0.000 0.736 354 E HN 0.940 nan 8.360 nan 0.000 0.462 355 H N -0.617 118.459 119.070 0.010 0.000 2.546 355 H HA 0.118 4.673 4.556 -0.001 0.000 0.277 355 H C 0.364 175.691 175.328 -0.000 0.000 1.004 355 H CA 0.279 56.327 56.048 -0.001 0.000 1.231 355 H CB -0.366 29.390 29.762 -0.010 0.000 1.382 355 H HN 0.022 nan 8.280 nan 0.000 0.580 356 L N 2.078 123.357 121.223 0.094 0.000 2.325 356 L HA 0.283 4.623 4.340 -0.001 0.000 0.279 356 L C 0.546 177.442 176.870 0.045 0.000 1.054 356 L CA -0.663 54.244 54.840 0.112 0.000 0.804 356 L CB 1.567 43.645 42.059 0.031 0.000 1.200 356 L HN 0.352 nan 8.230 nan 0.000 0.436 357 T N -1.624 112.952 114.554 0.037 0.000 2.849 357 T HA 0.043 4.392 4.350 -0.001 0.000 0.284 357 T C 0.663 175.377 174.700 0.024 0.000 1.004 357 T CA -0.482 61.635 62.100 0.027 0.000 1.021 357 T CB 1.368 70.248 68.868 0.021 0.000 1.013 357 T HN 0.692 nan 8.240 nan 0.000 0.527 358 Q N -0.137 119.693 119.800 0.050 0.000 2.291 358 Q HA -0.136 4.203 4.340 -0.001 0.000 0.205 358 Q C 1.176 177.243 176.000 0.112 0.000 0.970 358 Q CA 1.297 57.151 55.803 0.085 0.000 0.876 358 Q CB -0.111 28.687 28.738 0.100 0.000 0.935 358 Q HN 0.718 nan 8.270 nan 0.000 0.455 359 D N 0.248 120.679 120.400 0.051 0.000 2.348 359 D HA -0.119 4.521 4.640 -0.001 0.000 0.216 359 D C 0.777 176.802 176.300 -0.458 0.000 0.970 359 D CA 0.681 54.657 54.000 -0.039 0.000 0.889 359 D CB 0.232 41.050 40.800 0.030 0.000 0.912 359 D HN 0.274 nan 8.370 nan 0.000 0.524 360 E N -0.393 119.621 120.200 -0.310 0.000 2.489 360 E HA 0.009 4.359 4.350 -0.001 0.000 0.193 360 E C -0.373 176.032 176.600 -0.326 0.000 1.057 360 E CA -0.218 55.968 56.400 -0.358 0.000 0.866 360 E CB -0.128 29.505 29.700 -0.112 0.000 0.916 360 E HN 0.030 nan 8.360 nan 0.000 0.500 361 F N -1.688 118.200 119.950 -0.104 0.000 2.797 361 F HA -0.182 4.345 4.527 -0.001 0.000 0.273 361 F C -1.894 173.815 175.800 -0.153 0.000 1.020 361 F CA 0.160 58.051 58.000 -0.183 0.000 0.961 361 F CB -1.664 37.121 39.000 -0.358 0.000 1.020 361 F HN 0.171 nan 8.300 nan 0.000 0.840 362 P HA -0.175 nan 4.420 nan 0.000 0.216 362 P C 1.702 178.991 177.300 -0.017 0.000 1.153 362 P CA 2.640 65.747 63.100 0.011 0.000 0.848 362 P CB 0.155 31.861 31.700 0.011 0.000 0.787 363 A N -0.035 122.778 122.820 -0.013 0.000 1.858 363 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 363 A C 2.449 179.986 177.584 -0.078 0.000 1.190 363 A CA 1.690 53.702 52.037 -0.041 0.000 0.617 363 A CB -1.615 17.375 19.000 -0.017 0.000 0.827 363 A HN 0.143 nan 8.150 nan 0.000 0.443 364 Q N -0.182 119.549 119.800 -0.115 0.000 2.096 364 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 364 Q C 2.328 178.240 176.000 -0.147 0.000 0.982 364 Q CA 2.094 57.777 55.803 -0.200 0.000 0.850 364 Q CB -0.296 28.165 28.738 -0.461 0.000 0.901 364 Q HN 0.591 nan 8.270 nan 0.000 0.422 365 S N 0.059 115.703 115.700 -0.093 0.000 2.382 365 S HA -0.142 4.327 4.470 -0.001 0.000 0.228 365 S C 1.878 176.483 174.600 0.008 0.000 1.027 365 S CA 1.100 59.296 58.200 -0.006 0.000 0.991 365 S CB -0.220 63.009 63.200 0.048 0.000 0.823 365 S HN 0.434 nan 8.310 nan 0.000 0.469 366 L N 1.736 122.923 121.223 -0.060 0.000 2.109 366 L HA 0.284 4.624 4.340 -0.001 0.000 0.207 366 L C 2.420 179.225 176.870 -0.109 0.000 1.086 366 L CA 1.901 56.662 54.840 -0.132 0.000 0.760 366 L CB -1.295 40.613 42.059 -0.253 0.000 0.910 366 L HN 0.267 nan 8.230 nan 0.000 0.437 367 A N 0.078 122.846 122.820 -0.086 0.000 1.892 367 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 367 A C 2.497 180.093 177.584 0.020 0.000 1.188 367 A CA 2.273 54.275 52.037 -0.059 0.000 0.631 367 A CB -1.342 17.616 19.000 -0.069 0.000 0.822 367 A HN 0.613 nan 8.150 nan 0.000 0.447 368 A N -0.663 122.193 122.820 0.059 0.000 1.883 368 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 368 A C 2.479 180.186 177.584 0.206 0.000 1.186 368 A CA 2.278 54.411 52.037 0.159 0.000 0.624 368 A CB -0.966 18.169 19.000 0.225 0.000 0.822 368 A HN 0.492 nan 8.150 nan 0.000 0.444 369 S N -0.095 115.689 115.700 0.139 0.000 2.348 369 S HA -0.127 4.342 4.470 -0.001 0.000 0.221 369 S C 1.823 176.466 174.600 0.072 0.000 1.033 369 S CA 1.480 59.748 58.200 0.113 0.000 1.010 369 S CB -0.583 62.653 63.200 0.060 0.000 0.891 369 S HN 0.523 nan 8.310 nan 0.000 0.442 370 I N 0.481 121.061 120.570 0.017 0.000 2.145 370 I HA -0.294 3.876 4.170 -0.001 0.000 0.244 370 I C 2.299 178.451 176.117 0.058 0.000 1.075 370 I CA 1.816 63.121 61.300 0.008 0.000 1.332 370 I CB -0.479 37.499 38.000 -0.036 0.000 1.033 370 I HN 0.299 nan 8.210 nan 0.000 0.410 371 Y N 1.051 121.349 120.300 -0.002 0.000 2.165 371 Y HA -0.243 4.307 4.550 -0.001 0.000 0.286 371 Y C 2.386 178.310 175.900 0.039 0.000 1.155 371 Y CA 1.718 59.828 58.100 0.016 0.000 1.164 371 Y CB -0.256 38.212 38.460 0.014 0.000 0.978 371 Y HN -0.104 nan 8.280 nan 0.000 0.513 372 V N 0.263 120.200 119.914 0.038 0.000 2.453 372 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 372 V C 2.055 178.098 176.094 -0.085 0.000 1.048 372 V CA 1.978 64.268 62.300 -0.016 0.000 1.049 372 V CB -0.390 31.520 31.823 0.145 0.000 0.672 372 V HN 0.327 nan 8.190 nan 0.000 0.457 373 E N 0.322 120.502 120.200 -0.034 0.000 2.299 373 E HA -0.059 4.291 4.350 -0.001 0.000 0.193 373 E C 2.105 178.678 176.600 -0.044 0.000 0.998 373 E CA 1.518 57.907 56.400 -0.019 0.000 0.851 373 E CB -0.020 29.696 29.700 0.026 0.000 0.795 373 E HN 0.805 nan 8.360 nan 0.000 0.492 374 T N -5.337 109.168 114.554 -0.081 0.000 2.993 374 T HA 0.320 4.669 4.350 -0.001 0.000 0.260 374 T C 1.508 176.173 174.700 -0.058 0.000 0.939 374 T CA 0.593 62.669 62.100 -0.040 0.000 0.886 374 T CB 0.644 69.515 68.868 0.004 0.000 1.209 374 T HN 0.144 nan 8.240 nan 0.000 0.518 375 G N 1.343 109.999 108.800 -0.241 0.000 2.155 375 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.257 375 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.257 375 G C 0.043 174.955 174.900 0.020 0.000 0.983 375 G CA 0.205 45.153 45.100 -0.253 0.000 0.676 375 G HN 0.827 nan 8.290 nan 0.000 0.528 376 V N 0.799 120.731 119.914 0.030 0.000 2.407 376 V HA 0.521 4.640 4.120 -0.001 0.000 0.278 376 V C 0.881 177.042 176.094 0.111 0.000 1.037 376 V CA -0.570 61.747 62.300 0.028 0.000 0.900 376 V CB 1.498 33.294 31.823 -0.046 0.000 0.983 376 V HN 0.502 nan 8.190 nan 0.000 0.459 377 R N 3.828 124.381 120.500 0.089 0.000 2.308 377 R HA 0.576 4.915 4.340 -0.001 0.000 0.305 377 R C 0.052 176.316 176.300 -0.061 0.000 1.053 377 R CA 0.018 56.147 56.100 0.049 0.000 0.957 377 R CB 1.027 31.334 30.300 0.011 0.000 1.022 377 R HN 0.917 nan 8.270 nan 0.000 0.461 378 S N 3.880 119.523 115.700 -0.094 0.000 2.667 378 S HA 0.504 4.974 4.470 -0.001 0.000 0.292 378 S C -0.629 173.846 174.600 -0.208 0.000 1.126 378 S CA -1.079 57.027 58.200 -0.157 0.000 0.881 378 S CB 1.628 64.740 63.200 -0.146 0.000 1.132 378 S HN 0.666 nan 8.310 nan 0.000 0.492 379 M N 1.777 121.236 119.600 -0.234 0.000 2.364 379 M HA 0.423 4.902 4.480 -0.001 0.000 0.334 379 M C -0.423 175.804 176.300 -0.122 0.000 1.107 379 M CA -0.444 54.708 55.300 -0.245 0.000 0.988 379 M CB 1.651 34.102 32.600 -0.249 0.000 1.673 379 M HN 0.897 nan 8.290 nan 0.000 0.441 380 E N 4.173 124.352 120.200 -0.034 0.000 2.417 380 E HA 0.016 4.366 4.350 -0.001 0.000 0.261 380 E C -1.028 175.570 176.600 -0.003 0.000 1.000 380 E CA 0.604 57.001 56.400 -0.004 0.000 0.919 380 E CB 0.493 30.218 29.700 0.042 0.000 0.955 380 E HN 0.526 nan 8.360 nan 0.000 0.455 381 R N 3.199 123.705 120.500 0.010 0.000 2.644 381 R HA 0.369 4.708 4.340 -0.001 0.000 0.271 381 R C 0.088 176.428 176.300 0.066 0.000 1.687 381 R CA -0.277 55.854 56.100 0.051 0.000 1.655 381 R CB 1.161 31.589 30.300 0.212 0.000 1.285 381 R HN 0.638 nan 8.270 nan 0.000 0.643 382 G N 0.024 108.835 108.800 0.018 0.000 2.933 382 G HA2 0.165 4.124 3.960 -0.001 0.000 0.203 382 G HA3 0.165 4.124 3.960 -0.001 0.000 0.203 382 G C 0.454 175.361 174.900 0.013 0.000 1.170 382 G CA -0.590 44.532 45.100 0.037 0.000 0.880 382 G HN 0.226 nan 8.290 nan 0.000 0.573 383 I N 0.588 121.158 120.570 -0.001 0.000 2.335 383 I HA -0.087 4.083 4.170 -0.001 0.000 0.251 383 I C 2.334 178.381 176.117 -0.117 0.000 1.129 383 I CA 1.136 62.420 61.300 -0.027 0.000 1.402 383 I CB -0.123 37.884 38.000 0.010 0.000 1.069 383 I HN 0.395 nan 8.210 nan 0.000 0.424 384 I N -0.229 120.228 120.570 -0.188 0.000 2.163 384 I HA -0.270 3.900 4.170 -0.001 0.000 0.240 384 I C 2.563 178.694 176.117 0.024 0.000 1.081 384 I CA 1.328 62.552 61.300 -0.128 0.000 1.353 384 I CB -0.570 37.331 38.000 -0.164 0.000 1.054 384 I HN 0.132 nan 8.210 nan 0.000 0.407 385 S N 0.918 116.570 115.700 -0.080 0.000 2.400 385 S HA -0.190 4.279 4.470 -0.001 0.000 0.232 385 S C 2.172 176.712 174.600 -0.100 0.000 1.025 385 S CA 1.376 59.369 58.200 -0.346 0.000 0.993 385 S CB -0.363 62.514 63.200 -0.538 0.000 0.808 385 S HN 0.553 nan 8.310 nan 0.000 0.478 386 A N 0.892 123.712 122.820 -0.000 0.000 2.070 386 A HA 0.387 4.707 4.320 -0.001 0.000 0.220 386 A C 1.414 178.995 177.584 -0.006 0.000 1.159 386 A CA 1.184 53.174 52.037 -0.078 0.000 0.656 386 A CB -1.181 17.785 19.000 -0.056 0.000 0.800 386 A HN 0.965 nan 8.150 nan 0.000 0.453 387 G N -1.501 107.348 108.800 0.083 0.000 2.741 387 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.222 387 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.222 387 G C -0.262 174.696 174.900 0.097 0.000 1.364 387 G CA -0.091 45.074 45.100 0.109 0.000 0.866 387 G HN 0.697 nan 8.290 nan 0.000 0.555 388 R N 0.225 120.733 120.500 0.013 0.000 2.486 388 R HA 0.359 4.699 4.340 -0.001 0.000 0.286 388 R C 0.536 176.637 176.300 -0.332 0.000 0.999 388 R CA -0.780 55.245 56.100 -0.125 0.000 0.993 388 R CB 0.828 31.078 30.300 -0.083 0.000 1.084 388 R HN 0.621 nan 8.270 nan 0.000 0.487 389 N N 2.260 120.595 118.700 -0.609 0.000 2.452 389 N HA -0.078 4.662 4.740 -0.001 0.000 0.266 389 N C 0.208 175.612 175.510 -0.177 0.000 1.175 389 N CA 0.052 52.754 53.050 -0.581 0.000 0.945 389 N CB 0.713 38.904 38.487 -0.493 0.000 1.063 389 N HN 0.597 nan 8.380 nan 0.000 0.472 390 N N 3.594 122.265 118.700 -0.048 0.000 2.494 390 N HA -0.096 4.643 4.740 -0.001 0.000 0.182 390 N C 1.028 176.528 175.510 -0.016 0.000 1.076 390 N CA 0.797 53.839 53.050 -0.014 0.000 0.908 390 N CB -0.094 38.406 38.487 0.023 0.000 0.967 390 N HN 0.291 nan 8.380 nan 0.000 0.449 391 V N -0.930 118.975 119.914 -0.014 0.000 2.426 391 V HA 0.013 4.132 4.120 -0.001 0.000 0.242 391 V C 2.261 178.338 176.094 -0.027 0.000 1.036 391 V CA 1.752 64.046 62.300 -0.011 0.000 1.044 391 V CB -0.832 30.996 31.823 0.008 0.000 0.688 391 V HN 0.418 nan 8.190 nan 0.000 0.462 392 T N -1.489 113.037 114.554 -0.046 0.000 3.023 392 T HA 0.297 4.647 4.350 -0.001 0.000 0.249 392 T C 1.483 176.140 174.700 -0.072 0.000 1.050 392 T CA 1.403 63.471 62.100 -0.053 0.000 1.088 392 T CB 0.170 69.008 68.868 -0.049 0.000 0.946 392 T HN 0.846 nan 8.240 nan 0.000 0.480 393 G N 1.307 110.049 108.800 -0.097 0.000 2.199 393 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.254 393 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.254 393 G C -0.032 174.783 174.900 -0.142 0.000 0.982 393 G CA 0.228 45.265 45.100 -0.106 0.000 0.632 393 G HN 0.544 nan 8.290 nan 0.000 0.529 394 E N 1.077 121.185 120.200 -0.153 0.000 2.345 394 E HA 0.309 4.659 4.350 -0.001 0.000 0.259 394 E C 0.281 176.775 176.600 -0.177 0.000 1.117 394 E CA -0.661 55.628 56.400 -0.186 0.000 0.913 394 E CB 0.300 29.929 29.700 -0.118 0.000 1.057 394 E HN 0.491 nan 8.360 nan 0.000 0.432 395 H N 0.961 120.020 119.070 -0.017 0.000 3.001 395 H HA 0.022 4.578 4.556 -0.001 0.000 0.334 395 H C 0.064 175.363 175.328 -0.050 0.000 1.034 395 H CA 0.542 56.588 56.048 -0.003 0.000 1.420 395 H CB -0.126 29.709 29.762 0.121 0.000 1.405 395 H HN 0.355 nan 8.280 nan 0.000 0.593 396 H N 2.014 121.153 119.070 0.115 0.000 2.871 396 H HA 0.102 4.657 4.556 -0.001 0.000 0.355 396 H C 0.555 175.924 175.328 0.068 0.000 1.092 396 H CA 0.219 56.286 56.048 0.031 0.000 1.420 396 H CB 0.664 30.371 29.762 -0.092 0.000 1.400 396 H HN 0.436 nan 8.280 nan 0.000 0.604 397 R N 3.836 124.451 120.500 0.192 0.000 2.477 397 R HA 0.222 4.562 4.340 -0.001 0.000 0.285 397 R C -2.613 173.753 176.300 0.110 0.000 1.415 397 R CA -1.858 54.328 56.100 0.144 0.000 1.446 397 R CB 0.562 30.941 30.300 0.132 0.000 1.110 397 R HN 0.486 nan 8.270 nan 0.000 0.590 398 P HA 0.102 nan 4.420 nan 0.000 0.276 398 P C -0.005 177.372 177.300 0.127 0.000 1.230 398 P CA -0.312 62.867 63.100 0.132 0.000 0.776 398 P CB 1.345 33.143 31.700 0.163 0.000 0.888 399 K N 1.276 121.760 120.400 0.140 0.000 2.160 399 K HA -0.069 4.251 4.320 -0.001 0.000 0.206 399 K C 0.681 177.347 176.600 0.110 0.000 1.047 399 K CA 0.991 57.349 56.287 0.117 0.000 0.930 399 K CB -0.266 32.310 32.500 0.126 0.000 0.720 399 K HN 0.468 nan 8.250 nan 0.000 0.450 400 L N 2.013 123.312 121.223 0.127 0.000 2.295 400 L HA 0.122 4.462 4.340 -0.001 0.000 0.288 400 L C -0.285 176.636 176.870 0.085 0.000 1.079 400 L CA -0.369 54.517 54.840 0.076 0.000 0.830 400 L CB 0.600 42.673 42.059 0.023 0.000 1.200 400 L HN 0.006 nan 8.230 nan 0.000 0.438 401 E N 3.427 123.673 120.200 0.077 0.000 2.256 401 E HA 0.311 4.661 4.350 -0.001 0.000 0.243 401 E C -0.576 176.070 176.600 0.078 0.000 0.925 401 E CA -0.472 55.973 56.400 0.074 0.000 0.748 401 E CB 0.893 30.634 29.700 0.068 0.000 1.206 401 E HN 0.556 nan 8.360 nan 0.000 0.428 402 T N -0.300 114.312 114.554 0.098 0.000 2.906 402 T HA 0.724 5.073 4.350 -0.001 0.000 0.295 402 T C -0.739 174.018 174.700 0.095 0.000 1.075 402 T CA -0.875 61.310 62.100 0.142 0.000 1.005 402 T CB 1.567 70.604 68.868 0.282 0.000 1.136 402 T HN 0.071 nan 8.240 nan 0.000 0.498 403 V N 1.425 121.366 119.914 0.045 0.000 2.525 403 V HA 0.572 4.692 4.120 -0.001 0.000 0.299 403 V C -0.169 175.811 176.094 -0.190 0.000 1.034 403 V CA -0.897 61.357 62.300 -0.076 0.000 0.863 403 V CB 1.753 33.509 31.823 -0.112 0.000 0.999 403 V HN 0.936 nan 8.190 nan 0.000 0.423 404 R N 4.614 124.925 120.500 -0.315 0.000 2.255 404 R HA 0.606 4.946 4.340 -0.001 0.000 0.326 404 R C -1.115 174.946 176.300 -0.399 0.000 0.986 404 R CA -0.584 55.162 56.100 -0.591 0.000 0.847 404 R CB 0.890 30.744 30.300 -0.742 0.000 1.111 404 R HN 0.667 nan 8.270 nan 0.000 0.452 405 L N 5.054 126.049 121.223 -0.379 0.000 2.314 405 L HA 0.299 4.639 4.340 -0.001 0.000 0.275 405 L C -0.382 176.329 176.870 -0.266 0.000 1.068 405 L CA -0.427 54.261 54.840 -0.253 0.000 0.894 405 L CB 1.350 43.300 42.059 -0.181 0.000 1.275 405 L HN 0.622 nan 8.230 nan 0.000 0.432 406 T N 2.957 117.375 114.554 -0.226 0.000 2.767 406 T HA 0.496 4.845 4.350 -0.001 0.000 0.288 406 T C 0.081 174.752 174.700 -0.050 0.000 0.963 406 T CA -0.508 61.494 62.100 -0.163 0.000 1.019 406 T CB 1.764 70.573 68.868 -0.099 0.000 0.923 406 T HN 0.112 nan 8.240 nan 0.000 0.468 407 I N 4.694 125.267 120.570 0.004 0.000 2.307 407 I HA 0.332 4.502 4.170 -0.001 0.000 0.289 407 I C -2.382 173.816 176.117 0.135 0.000 1.021 407 I CA -3.686 57.660 61.300 0.077 0.000 1.224 407 I CB 0.414 38.448 38.000 0.057 0.000 1.376 407 I HN 0.287 nan 8.210 nan 0.000 0.470 408 P HA 0.172 nan 4.420 nan 0.000 0.269 408 P C -0.343 177.028 177.300 0.119 0.000 1.209 408 P CA -0.262 62.916 63.100 0.131 0.000 0.776 408 P CB 0.500 32.266 31.700 0.110 0.000 0.876 409 R N 2.950 123.514 120.500 0.107 0.000 2.389 409 R HA 0.251 4.591 4.340 -0.001 0.000 0.295 409 R C 0.688 177.034 176.300 0.077 0.000 1.075 409 R CA -0.254 55.932 56.100 0.144 0.000 1.005 409 R CB 0.070 30.495 30.300 0.208 0.000 0.987 409 R HN 0.447 nan 8.270 nan 0.000 0.452 410 R N 0.402 120.979 120.500 0.128 0.000 3.878 410 R HA -0.199 4.141 4.340 -0.001 0.000 0.330 410 R C 0.389 176.640 176.300 -0.081 0.000 1.186 410 R CA 0.516 56.600 56.100 -0.026 0.000 0.885 410 R CB -2.222 27.837 30.300 -0.402 0.000 1.377 410 R HN 0.445 nan 8.270 nan 0.000 0.523 411 V N -1.090 118.771 119.914 -0.087 0.000 2.788 411 V HA 0.085 4.204 4.120 -0.001 0.000 0.241 411 V C 0.779 176.614 176.094 -0.433 0.000 1.083 411 V CA 1.312 63.399 62.300 -0.355 0.000 1.103 411 V CB -0.065 31.394 31.823 -0.606 0.000 0.800 411 V HN 0.159 nan 8.190 nan 0.000 0.476 412 Y N 0.544 120.911 120.300 0.112 0.000 2.631 412 Y HA 0.602 5.152 4.550 -0.001 0.000 0.328 412 Y C 0.741 176.769 175.900 0.213 0.000 1.118 412 Y CA -0.735 57.493 58.100 0.213 0.000 1.206 412 Y CB 1.058 39.575 38.460 0.094 0.000 1.337 412 Y HN 0.108 nan 8.280 nan 0.000 0.515 413 T N -3.744 111.069 114.554 0.432 0.000 2.905 413 T HA 0.294 4.643 4.350 -0.001 0.000 0.283 413 T C 0.191 174.861 174.700 -0.050 0.000 1.031 413 T CA -0.452 61.671 62.100 0.038 0.000 1.002 413 T CB 0.466 69.281 68.868 -0.089 0.000 1.200 413 T HN 0.468 nan 8.240 nan 0.000 0.560 414 Y N 0.104 120.351 120.300 -0.089 0.000 2.352 414 Y HA 0.164 4.714 4.550 -0.001 0.000 0.292 414 Y C 2.935 178.761 175.900 -0.123 0.000 1.136 414 Y CA 1.125 59.081 58.100 -0.239 0.000 1.227 414 Y CB -1.009 37.130 38.460 -0.534 0.000 0.991 414 Y HN 0.813 nan 8.280 nan 0.000 0.545 415 A N -0.495 122.331 122.820 0.010 0.000 1.930 415 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 415 A C 1.737 179.324 177.584 0.005 0.000 1.175 415 A CA 1.768 53.790 52.037 -0.025 0.000 0.627 415 A CB -0.980 17.949 19.000 -0.119 0.000 0.815 415 A HN 0.606 nan 8.150 nan 0.000 0.443 416 H N -1.251 117.869 119.070 0.082 0.000 2.353 416 H HA -0.093 4.462 4.556 -0.001 0.000 0.300 416 H C 2.140 177.463 175.328 -0.009 0.000 1.090 416 H CA 1.431 57.491 56.048 0.019 0.000 1.327 416 H CB -0.107 29.665 29.762 0.017 0.000 1.383 416 H HN 0.296 nan 8.280 nan 0.000 0.508 417 M N 0.577 120.277 119.600 0.167 0.000 2.159 417 M HA -0.161 4.318 4.480 -0.001 0.000 0.263 417 M C 1.319 177.724 176.300 0.176 0.000 1.063 417 M CA 1.174 56.574 55.300 0.166 0.000 1.110 417 M CB -0.488 32.296 32.600 0.306 0.000 1.374 417 M HN 0.295 nan 8.290 nan 0.000 0.411 418 D N 0.113 120.639 120.400 0.210 0.000 2.144 418 D HA -0.079 4.561 4.640 -0.001 0.000 0.200 418 D C 2.284 178.644 176.300 0.100 0.000 0.978 418 D CA 0.946 55.040 54.000 0.156 0.000 0.833 418 D CB -0.104 40.788 40.800 0.154 0.000 0.961 418 D HN 0.144 nan 8.370 nan 0.000 0.470 419 V N 0.760 120.741 119.914 0.112 0.000 2.295 419 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 419 V C 2.666 178.808 176.094 0.080 0.000 1.049 419 V CA 1.081 63.452 62.300 0.119 0.000 1.024 419 V CB -0.447 31.492 31.823 0.194 0.000 0.648 419 V HN 0.051 nan 8.190 nan 0.000 0.447 420 V N 0.324 120.261 119.914 0.039 0.000 2.261 420 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 420 V C 2.736 178.837 176.094 0.011 0.000 1.047 420 V CA 2.100 64.398 62.300 -0.004 0.000 1.015 420 V CB -1.272 30.515 31.823 -0.061 0.000 0.642 420 V HN 0.557 nan 8.190 nan 0.000 0.446 421 A N 0.067 122.894 122.820 0.013 0.000 1.940 421 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 421 A C 1.961 179.553 177.584 0.013 0.000 1.176 421 A CA 2.171 54.205 52.037 -0.005 0.000 0.631 421 A CB -0.675 18.298 19.000 -0.044 0.000 0.814 421 A HN 0.583 nan 8.150 nan 0.000 0.446 422 D N -0.255 120.162 120.400 0.030 0.000 2.084 422 D HA -0.088 4.552 4.640 -0.001 0.000 0.194 422 D C 2.134 178.466 176.300 0.054 0.000 0.990 422 D CA 1.540 55.564 54.000 0.040 0.000 0.826 422 D CB -0.991 39.837 40.800 0.046 0.000 0.971 422 D HN 0.418 nan 8.370 nan 0.000 0.453 423 G N 1.011 109.845 108.800 0.056 0.000 2.476 423 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 423 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 423 G C 1.819 176.768 174.900 0.081 0.000 1.164 423 G CA 0.631 45.767 45.100 0.061 0.000 0.768 423 G HN 0.278 nan 8.290 nan 0.000 0.560 424 I N 0.366 120.984 120.570 0.080 0.000 2.252 424 I HA -0.103 4.066 4.170 -0.001 0.000 0.245 424 I C 2.663 178.906 176.117 0.210 0.000 1.102 424 I CA 0.655 62.035 61.300 0.133 0.000 1.385 424 I CB -0.205 37.855 38.000 0.099 0.000 1.064 424 I HN 0.140 nan 8.210 nan 0.000 0.414 425 I N 0.701 121.350 120.570 0.131 0.000 2.208 425 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 425 I C 2.552 178.780 176.117 0.186 0.000 1.097 425 I CA 1.589 62.969 61.300 0.132 0.000 1.363 425 I CB -0.362 37.674 38.000 0.060 0.000 1.051 425 I HN 0.166 nan 8.210 nan 0.000 0.413 426 K N 0.196 120.681 120.400 0.141 0.000 2.026 426 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 426 K C 2.129 178.827 176.600 0.164 0.000 1.048 426 K CA 1.385 57.748 56.287 0.126 0.000 0.929 426 K CB -0.392 32.160 32.500 0.087 0.000 0.713 426 K HN 0.161 nan 8.250 nan 0.000 0.439 427 L N 0.531 121.874 121.223 0.201 0.000 2.042 427 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 427 L C 2.219 179.308 176.870 0.364 0.000 1.076 427 L CA 1.631 56.617 54.840 0.243 0.000 0.749 427 L CB -0.738 41.444 42.059 0.205 0.000 0.893 427 L HN 0.151 nan 8.230 nan 0.000 0.432 428 Y N 0.491 120.981 120.300 0.316 0.000 2.181 428 Y HA -0.375 4.175 4.550 -0.001 0.000 0.284 428 Y C 2.653 178.527 175.900 -0.043 0.000 1.179 428 Y CA 2.259 60.376 58.100 0.029 0.000 1.179 428 Y CB -0.497 37.838 38.460 -0.208 0.000 0.973 428 Y HN 0.390 nan 8.280 nan 0.000 0.519 429 Q N -1.026 118.778 119.800 0.008 0.000 2.181 429 Q HA -0.160 4.179 4.340 -0.001 0.000 0.205 429 Q C 0.553 176.532 176.000 -0.035 0.000 0.980 429 Q CA 1.729 57.504 55.803 -0.047 0.000 0.862 429 Q CB -0.185 28.596 28.738 0.072 0.000 0.905 429 Q HN 0.471 nan 8.270 nan 0.000 0.429 430 H N -0.235 118.811 119.070 -0.039 0.000 2.439 430 H HA 0.088 4.643 4.556 -0.001 0.000 0.230 430 H C 0.459 175.807 175.328 0.032 0.000 1.420 430 H CA -0.164 55.867 56.048 -0.028 0.000 1.305 430 H CB 0.565 30.319 29.762 -0.014 0.000 1.667 430 H HN 0.145 nan 8.280 nan 0.000 0.515 431 K N 1.249 121.567 120.400 -0.136 0.000 2.365 431 K HA -0.093 4.227 4.320 -0.001 0.000 0.199 431 K C 0.888 177.529 176.600 0.068 0.000 1.045 431 K CA 0.819 57.154 56.287 0.080 0.000 0.962 431 K CB 0.228 32.817 32.500 0.148 0.000 0.759 431 K HN 0.429 nan 8.250 nan 0.000 0.469 432 E N 1.048 121.236 120.200 -0.020 0.000 2.478 432 E HA -0.121 4.229 4.350 -0.001 0.000 0.198 432 E C 0.267 177.026 176.600 0.264 0.000 1.046 432 E CA 0.550 57.088 56.400 0.230 0.000 0.870 432 E CB -0.214 29.556 29.700 0.117 0.000 0.818 432 E HN 0.279 nan 8.360 nan 0.000 0.527 433 D N 0.860 121.390 120.400 0.218 0.000 2.349 433 D HA 0.131 4.771 4.640 -0.001 0.000 0.224 433 D C 0.281 176.628 176.300 0.079 0.000 1.029 433 D CA 0.089 54.168 54.000 0.131 0.000 0.879 433 D CB 0.170 41.047 40.800 0.129 0.000 0.906 433 D HN 0.244 nan 8.370 nan 0.000 0.528 434 I N 2.570 123.235 120.570 0.158 0.000 2.396 434 I HA 0.086 4.256 4.170 -0.001 0.000 0.289 434 I C 0.781 176.968 176.117 0.118 0.000 1.056 434 I CA -0.328 61.032 61.300 0.100 0.000 1.365 434 I CB 0.582 38.635 38.000 0.088 0.000 1.407 434 I HN -0.247 nan 8.210 nan 0.000 0.509 435 R N 5.171 125.644 120.500 -0.046 0.000 2.536 435 R HA 0.629 4.969 4.340 -0.001 0.000 0.279 435 R C 0.242 176.574 176.300 0.053 0.000 1.001 435 R CA -0.891 55.150 56.100 -0.098 0.000 1.027 435 R CB 0.424 30.467 30.300 -0.429 0.000 1.096 435 R HN 0.632 nan 8.270 nan 0.000 0.502 436 G N 2.026 110.857 108.800 0.051 0.000 2.414 436 G HA2 0.233 4.192 3.960 -0.001 0.000 0.236 436 G HA3 0.233 4.192 3.960 -0.001 0.000 0.236 436 G C -0.412 174.541 174.900 0.088 0.000 1.293 436 G CA -0.470 44.653 45.100 0.038 0.000 0.869 436 G HN 0.385 nan 8.290 nan 0.000 0.556 437 L N 1.035 122.248 121.223 -0.016 0.000 2.322 437 L HA 0.697 5.036 4.340 -0.001 0.000 0.269 437 L C -0.152 176.649 176.870 -0.116 0.000 1.012 437 L CA -1.069 53.751 54.840 -0.034 0.000 0.815 437 L CB 2.361 44.360 42.059 -0.099 0.000 1.295 437 L HN 0.708 nan 8.230 nan 0.000 0.438 438 K N 0.497 120.936 120.400 0.065 0.000 2.480 438 K HA 0.576 4.896 4.320 -0.001 0.000 0.258 438 K C -1.123 175.739 176.600 0.437 0.000 0.990 438 K CA -0.682 55.700 56.287 0.158 0.000 0.857 438 K CB 0.707 33.247 32.500 0.066 0.000 1.384 438 K HN 0.004 nan 8.250 nan 0.000 0.446 439 F N 1.430 121.697 119.950 0.528 0.000 2.518 439 F HA 0.172 4.699 4.527 -0.001 0.000 0.359 439 F C 1.542 177.378 175.800 0.059 0.000 1.118 439 F CA -0.102 57.988 58.000 0.151 0.000 1.287 439 F CB 0.456 39.500 39.000 0.074 0.000 1.132 439 F HN 0.666 nan 8.300 nan 0.000 0.587 440 I N 0.191 120.867 120.570 0.177 0.000 4.456 440 I HA 0.299 4.469 4.170 -0.001 0.000 0.329 440 I C -0.994 175.228 176.117 0.174 0.000 1.313 440 I CA -0.031 61.364 61.300 0.159 0.000 1.205 440 I CB 0.823 38.907 38.000 0.140 0.000 1.179 440 I HN 0.416 nan 8.210 nan 0.000 0.419 441 Y N 2.240 122.520 120.300 -0.033 0.000 2.362 441 Y HA 0.547 5.096 4.550 -0.001 0.000 0.326 441 Y C -1.491 174.314 175.900 -0.159 0.000 1.083 441 Y CA -1.318 56.731 58.100 -0.085 0.000 1.073 441 Y CB 1.399 39.811 38.460 -0.081 0.000 1.211 441 Y HN 0.170 nan 8.280 nan 0.000 0.433 442 E N 8.420 128.159 120.200 -0.768 0.000 2.182 442 E HA 0.457 4.807 4.350 -0.001 0.000 0.258 442 E C -2.657 173.388 176.600 -0.924 0.000 0.879 442 E CA -2.405 53.417 56.400 -0.963 0.000 0.754 442 E CB 1.247 30.327 29.700 -1.033 0.000 1.162 442 E HN 0.453 nan 8.360 nan 0.000 0.419 443 P HA -0.007 nan 4.420 nan 0.000 0.268 443 P C 0.020 177.110 177.300 -0.350 0.000 1.208 443 P CA 0.034 62.820 63.100 -0.523 0.000 0.777 443 P CB 0.685 32.151 31.700 -0.390 0.000 0.875 444 K N 0.469 120.733 120.400 -0.227 0.000 2.365 444 K HA -0.066 4.254 4.320 -0.001 0.000 0.199 444 K C 0.959 177.459 176.600 -0.167 0.000 1.045 444 K CA 0.912 57.098 56.287 -0.168 0.000 0.962 444 K CB 0.056 32.497 32.500 -0.099 0.000 0.759 444 K HN 0.576 nan 8.250 nan 0.000 0.469 445 Q N -0.553 119.103 119.800 -0.240 0.000 2.534 445 Q HA 0.163 4.502 4.340 -0.001 0.000 0.290 445 Q C -0.257 175.531 176.000 -0.353 0.000 0.991 445 Q CA -0.739 54.872 55.803 -0.320 0.000 0.783 445 Q CB 1.007 29.362 28.738 -0.637 0.000 1.470 445 Q HN 0.068 nan 8.270 nan 0.000 0.406 446 L N 1.066 122.102 121.223 -0.312 0.000 3.854 446 L HA -0.317 4.022 4.340 -0.001 0.000 0.460 446 L C 1.722 178.244 176.870 -0.580 0.000 1.228 446 L CA 1.121 55.751 54.840 -0.350 0.000 0.760 446 L CB -1.213 40.670 42.059 -0.294 0.000 1.597 446 L HN 0.847 nan 8.230 nan 0.000 0.852 447 R N 0.126 120.453 120.500 -0.288 0.000 2.148 447 R HA -0.175 4.165 4.340 -0.001 0.000 0.227 447 R C 2.090 178.241 176.300 -0.249 0.000 1.103 447 R CA 1.846 57.786 56.100 -0.268 0.000 0.983 447 R CB -0.555 29.637 30.300 -0.180 0.000 0.874 447 R HN 0.593 nan 8.270 nan 0.000 0.451 448 F N -0.062 119.766 119.950 -0.204 0.000 2.216 448 F HA 0.049 4.576 4.527 -0.001 0.000 0.300 448 F C 1.691 177.254 175.800 -0.395 0.000 1.085 448 F CA 0.392 58.277 58.000 -0.193 0.000 1.326 448 F CB -0.931 37.920 39.000 -0.249 0.000 1.027 448 F HN -0.181 nan 8.300 nan 0.000 0.497 449 F N 1.388 120.594 119.950 -1.240 0.000 2.134 449 F HA -0.149 4.377 4.527 -0.000 0.000 0.299 449 F C 2.285 177.735 175.800 -0.583 0.000 1.097 449 F CA 1.681 58.925 58.000 -1.260 0.000 1.264 449 F CB -0.306 38.094 39.000 -0.999 0.000 1.001 449 F HN 0.230 nan 8.300 nan 0.000 0.479 450 T N -3.559 110.913 114.554 -0.136 0.000 3.192 450 T HA 0.533 4.882 4.350 -0.001 0.000 0.295 450 T C 0.273 175.031 174.700 0.097 0.000 0.947 450 T CA -0.044 62.074 62.100 0.030 0.000 0.916 450 T CB -0.485 68.417 68.868 0.058 0.000 1.169 450 T HN 0.133 nan 8.240 nan 0.000 0.540 451 A N 1.774 124.587 122.820 -0.013 0.000 2.483 451 A HA 0.657 4.977 4.320 -0.001 0.000 0.238 451 A C 0.348 177.859 177.584 -0.121 0.000 1.070 451 A CA -0.213 51.741 52.037 -0.138 0.000 0.770 451 A CB 0.249 19.199 19.000 -0.083 0.000 1.008 451 A HN 0.574 nan 8.150 nan 0.000 0.497 452 R N -0.034 120.331 120.500 -0.225 0.000 2.807 452 R HA 0.696 5.035 4.340 -0.001 0.000 0.276 452 R C -1.574 174.480 176.300 -0.410 0.000 0.979 452 R CA -0.364 55.641 56.100 -0.158 0.000 0.928 452 R CB 1.605 31.973 30.300 0.112 0.000 1.191 452 R HN 0.676 nan 8.270 nan 0.000 0.471 453 F N -0.580 119.491 119.950 0.201 0.000 2.640 453 F HA 0.433 4.960 4.527 -0.001 0.000 0.324 453 F C -0.205 175.671 175.800 0.127 0.000 1.077 453 F CA -0.800 57.282 58.000 0.136 0.000 0.965 453 F CB 1.785 40.808 39.000 0.038 0.000 1.351 453 F HN 0.336 nan 8.300 nan 0.000 0.487 454 D N -1.092 119.424 120.400 0.194 0.000 2.581 454 D HA 0.354 4.994 4.640 -0.001 0.000 0.232 454 D C -1.512 174.676 176.300 -0.186 0.000 1.143 454 D CA -0.481 53.495 54.000 -0.041 0.000 0.881 454 D CB 1.345 42.190 40.800 0.074 0.000 1.500 454 D HN 0.207 nan 8.370 nan 0.000 0.458 455 Y N 0.997 121.154 120.300 -0.239 0.000 2.511 455 Y HA 0.223 4.773 4.550 -0.001 0.000 0.332 455 Y C 0.986 176.833 175.900 -0.089 0.000 1.177 455 Y CA 0.033 58.013 58.100 -0.201 0.000 1.422 455 Y CB 0.190 38.517 38.460 -0.221 0.000 1.271 455 Y HN 0.212 nan 8.280 nan 0.000 0.550 456 I N 0.000 120.635 120.570 0.108 0.000 2.984 456 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 456 I CA 0.000 61.325 61.300 0.043 0.000 1.566 456 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 456 I HN 0.000 nan 8.210 nan 0.000 0.494