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 2nr0_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPVYKIALGI EYDGSKYYGW QRQNEVRSVQ EKLEKALSQV ANEPITVFCA DATA SEQUENCE GRTDAGVHGT GQVVHFETTA LRKDAAWTLG VNANLPGDIA VRWVKTVPDD DATA SEQUENCE FHARFSATAR RYRYIIYNHR LRPAVLSKGV THFYEPLDAE RMHRAAQCLL DATA SEQUENCE GENDFTSFRA VQCQSRTPWR NVMHINVTRH GPYVVVDIKA NAFVHHMVRN DATA SEQUENCE IVGSLMEVGA HNQPESWIAE LLAAKDRTLA AATAKAEGLY LVAVDYPDRY DATA SEQUENCE DLPKPPMGPL FLAD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.238 177.300 -0.103 0.000 1.155 7 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 7 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 8 P HA 0.287 nan 4.420 nan 0.000 0.268 8 P C -0.303 176.676 177.300 -0.536 0.000 1.204 8 P CA -0.173 62.758 63.100 -0.281 0.000 0.768 8 P CB 0.978 32.535 31.700 -0.238 0.000 0.842 9 V N 0.982 120.599 119.914 -0.495 0.000 2.732 9 V HA 0.602 4.724 4.120 0.002 0.000 0.310 9 V C -0.989 174.752 176.094 -0.588 0.000 1.053 9 V CA -0.842 61.169 62.300 -0.481 0.000 0.957 9 V CB 1.163 32.867 31.823 -0.199 0.000 1.018 9 V HN 0.418 nan 8.190 nan 0.000 0.452 10 Y N 1.074 121.356 120.300 -0.029 0.000 2.462 10 Y HA 0.699 5.251 4.550 0.002 0.000 0.346 10 Y C 0.021 175.821 175.900 -0.166 0.000 0.976 10 Y CA -1.089 56.973 58.100 -0.064 0.000 1.044 10 Y CB 2.152 40.600 38.460 -0.020 0.000 1.230 10 Y HN 0.750 nan 8.280 nan 0.000 0.455 11 K N 5.171 125.557 120.400 -0.023 0.000 2.450 11 K HA 0.624 4.945 4.320 0.002 0.000 0.257 11 K C -1.422 175.020 176.600 -0.263 0.000 0.953 11 K CA -0.570 55.611 56.287 -0.176 0.000 0.844 11 K CB 0.711 33.171 32.500 -0.066 0.000 1.103 11 K HN 0.725 nan 8.250 nan 0.000 0.429 12 I N 0.396 120.639 120.570 -0.545 0.000 2.785 12 I HA 0.723 4.894 4.170 0.002 0.000 0.302 12 I C -0.882 174.989 176.117 -0.410 0.000 1.069 12 I CA -1.004 59.995 61.300 -0.502 0.000 1.045 12 I CB 1.343 38.954 38.000 -0.647 0.000 1.236 12 I HN 0.608 nan 8.210 nan 0.000 0.429 13 A N 5.564 128.271 122.820 -0.188 0.000 2.320 13 A HA 0.884 5.206 4.320 0.002 0.000 0.334 13 A C -0.791 176.847 177.584 0.091 0.000 1.147 13 A CA -0.680 51.368 52.037 0.019 0.000 0.820 13 A CB 1.325 20.315 19.000 -0.018 0.000 1.218 13 A HN 0.773 nan 8.150 nan 0.000 0.482 14 L N 0.992 122.189 121.223 -0.043 0.000 2.401 14 L HA 0.614 4.955 4.340 0.002 0.000 0.266 14 L C 0.456 176.787 176.870 -0.897 0.000 0.991 14 L CA -0.816 53.800 54.840 -0.373 0.000 0.818 14 L CB 2.542 44.527 42.059 -0.123 0.000 1.321 14 L HN 0.843 nan 8.230 nan 0.000 0.413 15 G N 3.742 111.545 108.800 -1.662 0.000 2.696 15 G HA2 0.449 4.410 3.960 0.002 0.000 0.329 15 G HA3 0.449 4.410 3.960 0.002 0.000 0.329 15 G C -0.231 174.331 174.900 -0.563 0.000 0.973 15 G CA -0.295 43.950 45.100 -1.424 0.000 1.257 15 G HN 0.215 nan 8.290 nan 0.000 0.456 16 I N 1.519 121.965 120.570 -0.206 0.000 2.474 16 I HA 0.282 4.453 4.170 0.002 0.000 0.287 16 I C 0.334 176.518 176.117 0.112 0.000 1.048 16 I CA -0.491 60.831 61.300 0.037 0.000 1.383 16 I CB 1.373 39.536 38.000 0.271 0.000 1.412 16 I HN 0.554 nan 8.210 nan 0.000 0.531 17 E N 7.689 127.962 120.200 0.121 0.000 2.218 17 E HA 0.506 4.857 4.350 0.002 0.000 0.263 17 E C -1.789 174.907 176.600 0.160 0.000 0.879 17 E CA -0.461 55.970 56.400 0.051 0.000 0.762 17 E CB 1.534 31.243 29.700 0.015 0.000 1.166 17 E HN 0.489 nan 8.360 nan 0.000 0.415 18 Y N 0.949 121.298 120.300 0.083 0.000 2.805 18 Y HA 0.658 5.209 4.550 0.002 0.000 0.323 18 Y C -0.987 174.964 175.900 0.085 0.000 1.279 18 Y CA -1.434 56.710 58.100 0.075 0.000 1.103 18 Y CB 1.049 39.545 38.460 0.061 0.000 1.324 18 Y HN 0.285 nan 8.280 nan 0.000 0.498 19 D N -0.283 120.333 120.400 0.361 0.000 2.346 19 D HA 0.245 4.886 4.640 0.002 0.000 0.255 19 D C 0.702 177.231 176.300 0.381 0.000 1.276 19 D CA -0.315 53.797 54.000 0.188 0.000 0.941 19 D CB 0.970 41.786 40.800 0.027 0.000 1.199 19 D HN 0.970 nan 8.370 nan 0.000 0.537 20 G N 1.769 110.878 108.800 0.514 0.000 2.615 20 G HA2 -0.225 3.737 3.960 0.002 0.000 0.213 20 G HA3 -0.225 3.737 3.960 0.002 0.000 0.213 20 G C 1.405 176.510 174.900 0.341 0.000 1.135 20 G CA 0.838 46.243 45.100 0.509 0.000 0.772 20 G HN 0.484 nan 8.290 nan 0.000 0.542 21 S N 0.570 116.408 115.700 0.229 0.000 2.393 21 S HA -0.207 4.265 4.470 0.002 0.000 0.235 21 S C 2.227 176.856 174.600 0.048 0.000 1.061 21 S CA 2.496 60.761 58.200 0.108 0.000 1.129 21 S CB -0.238 62.964 63.200 0.004 0.000 1.011 21 S HN 0.645 nan 8.310 nan 0.000 0.436 22 K N -0.162 120.197 120.400 -0.068 0.000 2.675 22 K HA 0.436 4.757 4.320 0.002 0.000 0.213 22 K C -0.583 175.793 176.600 -0.373 0.000 1.074 22 K CA -0.330 55.824 56.287 -0.221 0.000 1.172 22 K CB -0.438 31.857 32.500 -0.342 0.000 0.927 22 K HN 0.585 nan 8.250 nan 0.000 0.471 23 Y N -1.642 118.764 120.300 0.176 0.000 2.605 23 Y HA 0.424 4.975 4.550 0.002 0.000 0.343 23 Y C -0.013 176.105 175.900 0.362 0.000 1.036 23 Y CA -1.772 56.466 58.100 0.230 0.000 1.065 23 Y CB 1.914 40.436 38.460 0.104 0.000 1.288 23 Y HN 0.182 nan 8.280 nan 0.000 0.481 24 Y N 1.578 121.998 120.300 0.201 0.000 2.845 24 Y HA 0.439 4.990 4.550 0.002 0.000 0.385 24 Y C 0.976 176.943 175.900 0.111 0.000 1.133 24 Y CA -0.208 57.964 58.100 0.121 0.000 1.660 24 Y CB 0.159 38.668 38.460 0.081 0.000 1.683 24 Y HN 0.881 nan 8.280 nan 0.000 0.503 25 G N 0.717 109.674 108.800 0.261 0.000 2.725 25 G HA2 -0.306 3.655 3.960 0.002 0.000 0.220 25 G HA3 -0.306 3.655 3.960 0.002 0.000 0.220 25 G C 0.082 175.070 174.900 0.148 0.000 1.357 25 G CA -0.030 45.195 45.100 0.208 0.000 0.866 25 G HN 0.548 nan 8.290 nan 0.000 0.548 26 W N 0.676 121.954 121.300 -0.036 0.000 2.574 26 W HA 0.220 4.881 4.660 0.002 0.000 0.282 26 W C 1.370 177.837 176.519 -0.086 0.000 1.197 26 W CA 1.098 58.364 57.345 -0.132 0.000 1.376 26 W CB -0.123 29.271 29.460 -0.111 0.000 1.091 26 W HN 0.784 nan 8.180 nan 0.000 0.569 27 Q N 3.273 123.242 119.800 0.281 0.000 2.239 27 Q HA -0.075 4.266 4.340 0.002 0.000 0.286 27 Q C 0.922 176.934 176.000 0.020 0.000 1.102 27 Q CA 0.092 55.998 55.803 0.171 0.000 0.936 27 Q CB 0.405 29.239 28.738 0.159 0.000 1.127 27 Q HN -0.054 nan 8.270 nan 0.000 0.380 28 R N 2.787 123.253 120.500 -0.056 0.000 2.890 28 R HA -0.169 4.172 4.340 0.002 0.000 0.271 28 R C -0.374 175.908 176.300 -0.029 0.000 0.983 28 R CA 0.983 57.030 56.100 -0.088 0.000 1.145 28 R CB 0.595 30.841 30.300 -0.090 0.000 1.050 28 R HN 0.890 nan 8.270 nan 0.000 0.465 29 Q N -0.274 119.502 119.800 -0.040 0.000 3.011 29 Q HA 0.217 4.558 4.340 0.002 0.000 0.223 29 Q C 0.156 176.139 176.000 -0.029 0.000 1.127 29 Q CA 0.605 56.397 55.803 -0.018 0.000 0.412 29 Q CB 0.363 29.091 28.738 -0.016 0.000 5.323 29 Q HN 0.801 nan 8.270 nan 0.000 0.286 30 N N -1.944 116.733 118.700 -0.040 0.000 2.454 30 N HA -0.082 4.659 4.740 0.002 0.000 0.321 30 N C 0.535 176.014 175.510 -0.051 0.000 0.690 30 N CA 1.074 54.100 53.050 -0.039 0.000 0.556 30 N CB -0.456 38.018 38.487 -0.022 0.000 2.430 30 N HN 0.147 nan 8.380 nan 0.000 1.189 31 E N 0.753 120.921 120.200 -0.053 0.000 2.276 31 E HA 0.277 4.628 4.350 0.002 0.000 0.193 31 E C -0.184 176.336 176.600 -0.135 0.000 0.983 31 E CA 0.867 57.227 56.400 -0.068 0.000 0.861 31 E CB 0.562 30.240 29.700 -0.036 0.000 0.817 31 E HN 0.322 nan 8.360 nan 0.000 0.485 32 V N 0.251 120.056 119.914 -0.182 0.000 3.141 32 V HA 0.490 4.611 4.120 0.002 0.000 0.312 32 V C -0.202 175.730 176.094 -0.270 0.000 1.157 32 V CA -1.229 60.851 62.300 -0.366 0.000 1.041 32 V CB 1.742 33.086 31.823 -0.798 0.000 1.071 32 V HN -0.052 nan 8.190 nan 0.000 0.441 33 R N 1.641 121.957 120.500 -0.308 0.000 2.489 33 R HA 0.492 4.833 4.340 0.002 0.000 0.287 33 R C -0.018 176.313 176.300 0.050 0.000 1.053 33 R CA 0.286 56.354 56.100 -0.053 0.000 1.036 33 R CB 0.599 30.942 30.300 0.071 0.000 0.966 33 R HN 0.917 nan 8.270 nan 0.000 0.432 34 S N 0.906 116.576 115.700 -0.050 0.000 2.572 34 S HA 0.150 4.621 4.470 0.002 0.000 0.274 34 S C 0.810 175.100 174.600 -0.516 0.000 1.150 34 S CA -1.041 57.042 58.200 -0.195 0.000 0.944 34 S CB 1.766 64.858 63.200 -0.179 0.000 1.071 34 S HN 0.231 nan 8.310 nan 0.000 0.479 35 V N 3.510 122.939 119.914 -0.809 0.000 2.233 35 V HA -0.296 3.826 4.120 0.002 0.000 0.252 35 V C 2.863 178.326 176.094 -1.052 0.000 1.063 35 V CA 2.686 64.339 62.300 -1.078 0.000 1.032 35 V CB -1.333 29.740 31.823 -1.249 0.000 0.645 35 V HN 1.045 nan 8.190 nan 0.000 0.446 36 Q N -0.337 118.629 119.800 -1.390 0.000 1.943 36 Q HA -0.352 3.989 4.340 0.002 0.000 0.213 36 Q C 2.463 178.091 176.000 -0.620 0.000 1.017 36 Q CA 2.612 57.709 55.803 -1.177 0.000 0.874 36 Q CB -0.452 27.723 28.738 -0.939 0.000 0.960 36 Q HN 0.669 nan 8.270 nan 0.000 0.417 37 E N 0.182 120.112 120.200 -0.449 0.000 2.132 37 E HA -0.341 4.010 4.350 0.002 0.000 0.218 37 E C 2.034 178.466 176.600 -0.279 0.000 1.058 37 E CA 2.812 59.041 56.400 -0.285 0.000 0.882 37 E CB -0.326 29.244 29.700 -0.217 0.000 0.774 37 E HN 0.420 nan 8.360 nan 0.000 0.467 38 K N 1.113 121.319 120.400 -0.323 0.000 1.973 38 K HA -0.133 4.188 4.320 0.002 0.000 0.212 38 K C 2.431 178.864 176.600 -0.278 0.000 1.047 38 K CA 1.686 57.817 56.287 -0.261 0.000 0.937 38 K CB -1.549 30.792 32.500 -0.265 0.000 0.721 38 K HN 0.207 nan 8.250 nan 0.000 0.440 39 L N 1.590 122.584 121.223 -0.381 0.000 2.054 39 L HA -0.280 4.061 4.340 0.002 0.000 0.220 39 L C 2.332 179.022 176.870 -0.300 0.000 1.081 39 L CA 2.718 57.353 54.840 -0.341 0.000 0.780 39 L CB -0.737 41.059 42.059 -0.438 0.000 0.893 39 L HN 0.673 nan 8.230 nan 0.000 0.438 40 E N -0.986 119.029 120.200 -0.308 0.000 2.006 40 E HA -0.239 4.112 4.350 0.002 0.000 0.192 40 E C 2.169 178.654 176.600 -0.192 0.000 0.993 40 E CA 1.019 57.263 56.400 -0.260 0.000 0.808 40 E CB -0.280 29.290 29.700 -0.217 0.000 0.764 40 E HN 0.283 nan 8.360 nan 0.000 0.449 41 K N 0.560 120.860 120.400 -0.166 0.000 2.117 41 K HA -0.275 4.046 4.320 0.002 0.000 0.215 41 K C 1.870 178.413 176.600 -0.096 0.000 1.053 41 K CA 1.906 58.123 56.287 -0.117 0.000 0.935 41 K CB -0.273 32.160 32.500 -0.113 0.000 0.719 41 K HN 0.165 nan 8.250 nan 0.000 0.460 42 A N 0.226 122.980 122.820 -0.110 0.000 1.911 42 A HA 0.050 4.371 4.320 0.002 0.000 0.212 42 A C 2.353 179.902 177.584 -0.059 0.000 1.189 42 A CA 0.414 52.407 52.037 -0.073 0.000 0.639 42 A CB -0.350 18.608 19.000 -0.070 0.000 0.839 42 A HN 0.271 nan 8.150 nan 0.000 0.449 43 L N 0.824 121.972 121.223 -0.126 0.000 2.081 43 L HA -0.250 4.091 4.340 0.002 0.000 0.212 43 L C 3.042 179.905 176.870 -0.012 0.000 1.080 43 L CA 1.854 56.614 54.840 -0.133 0.000 0.754 43 L CB -0.230 41.535 42.059 -0.490 0.000 0.893 43 L HN 0.646 nan 8.230 nan 0.000 0.433 44 S N -1.801 113.863 115.700 -0.058 0.000 2.357 44 S HA -0.205 4.266 4.470 0.002 0.000 0.221 44 S C 1.812 176.433 174.600 0.036 0.000 1.031 44 S CA 0.390 58.593 58.200 0.006 0.000 0.982 44 S CB -0.429 62.752 63.200 -0.032 0.000 0.853 44 S HN 0.355 nan 8.310 nan 0.000 0.458 45 Q N 0.831 120.633 119.800 0.004 0.000 2.585 45 Q HA -0.032 4.309 4.340 0.002 0.000 0.219 45 Q C 1.910 177.918 176.000 0.012 0.000 0.984 45 Q CA 0.818 56.622 55.803 0.002 0.000 0.915 45 Q CB -0.458 28.271 28.738 -0.015 0.000 0.967 45 Q HN 0.641 nan 8.270 nan 0.000 0.530 46 V N -1.129 118.814 119.914 0.048 0.000 2.599 46 V HA 0.061 4.182 4.120 0.002 0.000 0.237 46 V C 1.900 178.014 176.094 0.033 0.000 1.081 46 V CA 1.105 63.416 62.300 0.019 0.000 1.107 46 V CB -0.774 31.077 31.823 0.046 0.000 0.808 46 V HN 0.185 nan 8.190 nan 0.000 0.486 47 A N 0.549 123.482 122.820 0.187 0.000 2.248 47 A HA -0.077 4.244 4.320 0.002 0.000 0.210 47 A C 1.223 178.887 177.584 0.133 0.000 1.174 47 A CA 0.962 53.145 52.037 0.244 0.000 0.750 47 A CB -0.958 18.328 19.000 0.478 0.000 0.780 47 A HN 0.724 nan 8.150 nan 0.000 0.478 48 N N 0.012 118.759 118.700 0.078 0.000 2.705 48 N HA -0.202 4.539 4.740 0.002 0.000 0.255 48 N C -0.518 175.025 175.510 0.055 0.000 1.008 48 N CA 1.480 54.558 53.050 0.048 0.000 0.742 48 N CB -1.507 36.999 38.487 0.031 0.000 0.906 48 N HN 0.915 nan 8.380 nan 0.000 0.541 49 E N -1.899 118.337 120.200 0.060 0.000 3.311 49 E HA 0.219 4.570 4.350 0.002 0.000 0.384 49 E C -3.016 173.609 176.600 0.042 0.000 0.981 49 E CA -1.416 55.015 56.400 0.051 0.000 0.754 49 E CB 0.106 29.846 29.700 0.067 0.000 1.369 49 E HN -0.038 nan 8.360 nan 0.000 0.448 50 P HA -0.147 nan 4.420 nan 0.000 0.240 50 P C -0.483 176.814 177.300 -0.005 0.000 1.079 50 P CA 0.709 63.808 63.100 -0.002 0.000 0.839 50 P CB -0.039 31.659 31.700 -0.002 0.000 0.750 51 I N 3.107 123.660 120.570 -0.028 0.000 2.488 51 I HA 0.278 4.449 4.170 0.002 0.000 0.299 51 I C 0.812 176.868 176.117 -0.103 0.000 0.984 51 I CA 0.133 61.401 61.300 -0.054 0.000 1.250 51 I CB 1.520 39.455 38.000 -0.109 0.000 1.389 51 I HN 0.132 nan 8.210 nan 0.000 0.488 52 T N 4.927 119.414 114.554 -0.110 0.000 2.879 52 T HA 0.515 4.866 4.350 0.002 0.000 0.290 52 T C -0.285 174.296 174.700 -0.199 0.000 0.993 52 T CA -0.539 61.498 62.100 -0.104 0.000 0.975 52 T CB 2.063 70.922 68.868 -0.016 0.000 0.981 52 T HN 0.454 nan 8.240 nan 0.000 0.439 53 V N 0.659 120.492 119.914 -0.134 0.000 2.850 53 V HA 0.774 4.895 4.120 0.002 0.000 0.315 53 V C -0.990 175.209 176.094 0.175 0.000 1.064 53 V CA -1.086 61.131 62.300 -0.139 0.000 0.979 53 V CB 1.426 33.198 31.823 -0.085 0.000 1.039 53 V HN 0.865 nan 8.190 nan 0.000 0.452 54 F N 2.190 122.003 119.950 -0.227 0.000 2.426 54 F HA 0.524 5.052 4.527 0.002 0.000 0.348 54 F C 0.815 176.546 175.800 -0.115 0.000 1.124 54 F CA -0.868 56.973 58.000 -0.266 0.000 1.008 54 F CB 1.639 40.207 39.000 -0.720 0.000 1.139 54 F HN 0.924 nan 8.300 nan 0.000 0.452 55 C N 2.559 121.928 119.300 0.116 0.000 2.711 55 C HA 0.605 5.066 4.460 0.002 0.000 0.306 55 C C 1.278 176.237 174.990 -0.053 0.000 1.479 55 C CA 0.366 59.277 59.018 -0.178 0.000 2.271 55 C CB 0.566 27.994 27.740 -0.521 0.000 2.155 55 C HN 0.983 nan 8.230 nan 0.000 0.674 56 A N -0.044 122.704 122.820 -0.120 0.000 2.653 56 A HA 0.582 4.903 4.320 0.002 0.000 0.248 56 A C 0.544 178.113 177.584 -0.025 0.000 1.211 56 A CA 0.686 52.750 52.037 0.044 0.000 0.991 56 A CB 0.122 19.236 19.000 0.192 0.000 1.252 56 A HN 1.903 nan 8.150 nan 0.000 0.593 57 G N 0.376 109.092 108.800 -0.140 0.000 4.144 57 G HA2 0.327 4.288 3.960 0.002 0.000 0.261 57 G HA3 0.327 4.288 3.960 0.002 0.000 0.261 57 G C -0.442 174.366 174.900 -0.155 0.000 3.644 57 G CA -0.859 44.194 45.100 -0.079 0.000 0.583 57 G HN 0.212 nan 8.290 nan 0.000 0.247 58 R N 2.221 122.613 120.500 -0.180 0.000 3.892 58 R HA 0.030 4.371 4.340 0.002 0.000 0.229 58 R C 1.526 177.816 176.300 -0.017 0.000 1.090 58 R CA 0.763 56.767 56.100 -0.161 0.000 0.947 58 R CB -0.744 29.524 30.300 -0.053 0.000 1.041 58 R HN 0.612 nan 8.270 nan 0.000 0.437 59 T N -1.353 113.221 114.554 0.033 0.000 2.791 59 T HA -0.017 4.334 4.350 0.002 0.000 0.323 59 T C 0.440 175.228 174.700 0.147 0.000 1.082 59 T CA -0.702 61.485 62.100 0.144 0.000 1.084 59 T CB 0.749 69.777 68.868 0.266 0.000 0.992 59 T HN 0.283 nan 8.240 nan 0.000 0.547 60 D N 0.372 120.838 120.400 0.111 0.000 2.425 60 D HA 0.521 5.162 4.640 0.002 0.000 0.274 60 D C 0.017 176.399 176.300 0.137 0.000 1.242 60 D CA -0.402 53.663 54.000 0.109 0.000 1.060 60 D CB -0.077 40.761 40.800 0.063 0.000 1.112 60 D HN 0.922 nan 8.370 nan 0.000 0.561 61 A N -0.716 122.170 122.820 0.110 0.000 2.320 61 A HA 0.540 4.862 4.320 0.002 0.000 0.287 61 A C 1.029 178.651 177.584 0.063 0.000 1.181 61 A CA 0.089 52.187 52.037 0.102 0.000 0.831 61 A CB -0.429 18.601 19.000 0.050 0.000 1.102 61 A HN 0.927 nan 8.150 nan 0.000 0.513 62 G N 1.244 110.112 108.800 0.113 0.000 2.160 62 G HA2 -0.116 3.845 3.960 0.002 0.000 0.244 62 G HA3 -0.116 3.845 3.960 0.002 0.000 0.244 62 G C -0.060 174.833 174.900 -0.011 0.000 1.022 62 G CA 0.166 45.320 45.100 0.091 0.000 0.741 62 G HN 1.445 nan 8.290 nan 0.000 0.508 63 V N 1.957 121.897 119.914 0.044 0.000 2.293 63 V HA 0.361 4.482 4.120 0.002 0.000 0.275 63 V C 0.818 176.906 176.094 -0.010 0.000 1.021 63 V CA -1.085 61.157 62.300 -0.097 0.000 0.815 63 V CB 0.265 32.093 31.823 0.008 0.000 1.025 63 V HN 0.503 nan 8.190 nan 0.000 0.448 64 H N 2.235 121.178 119.070 -0.213 0.000 2.913 64 H HA 0.513 5.070 4.556 0.002 0.000 0.365 64 H C 0.741 175.815 175.328 -0.423 0.000 1.155 64 H CA 0.232 56.050 56.048 -0.384 0.000 1.417 64 H CB 0.823 30.067 29.762 -0.864 0.000 1.386 64 H HN 0.770 nan 8.280 nan 0.000 0.614 65 G N -0.751 107.694 108.800 -0.592 0.000 2.667 65 G HA2 0.429 4.390 3.960 0.002 0.000 0.298 65 G HA3 0.429 4.390 3.960 0.002 0.000 0.298 65 G C 0.256 174.909 174.900 -0.413 0.000 1.377 65 G CA -0.229 44.483 45.100 -0.647 0.000 0.964 65 G HN 0.738 nan 8.290 nan 0.000 0.493 66 T N -2.463 111.996 114.554 -0.157 0.000 3.092 66 T HA 0.245 4.596 4.350 0.002 0.000 0.273 66 T C 1.330 176.028 174.700 -0.003 0.000 0.898 66 T CA 1.055 63.126 62.100 -0.049 0.000 0.868 66 T CB 0.703 69.590 68.868 0.031 0.000 1.228 66 T HN 1.195 nan 8.240 nan 0.000 0.555 67 G N 1.209 110.003 108.800 -0.011 0.000 3.863 67 G HA2 0.388 4.349 3.960 0.002 0.000 0.290 67 G HA3 0.388 4.349 3.960 0.002 0.000 0.290 67 G C 0.030 174.964 174.900 0.056 0.000 1.018 67 G CA -0.374 44.761 45.100 0.059 0.000 0.824 67 G HN 0.439 nan 8.290 nan 0.000 0.507 68 Q N 0.974 120.782 119.800 0.013 0.000 2.364 68 Q HA 0.423 4.764 4.340 0.002 0.000 0.267 68 Q C -0.510 175.526 176.000 0.060 0.000 0.999 68 Q CA 0.273 56.096 55.803 0.034 0.000 0.886 68 Q CB 1.277 30.107 28.738 0.155 0.000 1.243 68 Q HN 0.024 nan 8.270 nan 0.000 0.415 69 V N 5.039 125.009 119.914 0.092 0.000 2.656 69 V HA 0.752 4.873 4.120 0.002 0.000 0.307 69 V C -0.697 175.483 176.094 0.143 0.000 1.051 69 V CA -0.554 61.841 62.300 0.159 0.000 0.893 69 V CB 1.796 33.868 31.823 0.415 0.000 0.999 69 V HN 0.724 nan 8.190 nan 0.000 0.426 70 V N 1.069 121.070 119.914 0.145 0.000 3.049 70 V HA 0.774 4.896 4.120 0.002 0.000 0.309 70 V C -1.118 175.127 176.094 0.253 0.000 1.148 70 V CA -0.567 61.845 62.300 0.187 0.000 0.990 70 V CB 2.197 34.133 31.823 0.189 0.000 1.039 70 V HN 1.127 nan 8.190 nan 0.000 0.430 71 H N 2.176 121.346 119.070 0.166 0.000 2.851 71 H HA 0.846 5.403 4.556 0.002 0.000 0.372 71 H C -1.939 173.385 175.328 -0.007 0.000 1.158 71 H CA -0.926 55.175 56.048 0.088 0.000 1.159 71 H CB 2.293 32.126 29.762 0.117 0.000 1.757 71 H HN 0.981 nan 8.280 nan 0.000 0.546 72 F N -0.619 119.126 119.950 -0.342 0.000 2.613 72 F HA 0.598 5.126 4.527 0.002 0.000 0.310 72 F C -0.880 174.737 175.800 -0.305 0.000 1.085 72 F CA -1.207 56.491 58.000 -0.503 0.000 0.945 72 F CB 1.442 40.179 39.000 -0.439 0.000 1.298 72 F HN 0.504 nan 8.300 nan 0.000 0.455 73 E N 0.317 120.369 120.200 -0.248 0.000 2.250 73 E HA 0.631 4.982 4.350 0.002 0.000 0.269 73 E C -0.980 175.578 176.600 -0.070 0.000 1.018 73 E CA -0.947 55.338 56.400 -0.192 0.000 0.873 73 E CB 2.014 31.643 29.700 -0.119 0.000 1.134 73 E HN 0.795 nan 8.360 nan 0.000 0.403 74 T N -0.703 113.834 114.554 -0.028 0.000 3.128 74 T HA 0.062 4.413 4.350 0.002 0.000 0.363 74 T C 0.493 175.270 174.700 0.129 0.000 1.610 74 T CA -0.093 62.070 62.100 0.104 0.000 1.126 74 T CB 1.113 70.133 68.868 0.254 0.000 1.416 74 T HN 0.596 nan 8.240 nan 0.000 0.480 75 T N 1.375 115.990 114.554 0.102 0.000 2.978 75 T HA 0.373 4.724 4.350 0.002 0.000 0.262 75 T C 1.282 176.145 174.700 0.272 0.000 1.063 75 T CA 0.795 62.918 62.100 0.037 0.000 1.140 75 T CB -0.440 68.433 68.868 0.009 0.000 0.886 75 T HN 1.149 nan 8.240 nan 0.000 0.470 76 A N 1.967 124.962 122.820 0.291 0.000 2.573 76 A HA 0.397 4.718 4.320 0.002 0.000 0.250 76 A C 0.121 177.914 177.584 0.347 0.000 1.049 76 A CA -0.246 51.962 52.037 0.285 0.000 0.767 76 A CB -0.562 18.598 19.000 0.266 0.000 0.965 76 A HN 0.617 nan 8.150 nan 0.000 0.514 77 L N 5.187 126.540 121.223 0.217 0.000 2.315 77 L HA 0.349 4.690 4.340 0.002 0.000 0.278 77 L C 0.394 177.217 176.870 -0.078 0.000 1.088 77 L CA -0.122 54.740 54.840 0.036 0.000 0.899 77 L CB 0.092 42.176 42.059 0.041 0.000 1.277 77 L HN 0.678 nan 8.230 nan 0.000 0.431 78 R N 2.551 122.950 120.500 -0.169 0.000 2.583 78 R HA 0.453 4.794 4.340 0.002 0.000 0.268 78 R C 1.208 177.347 176.300 -0.269 0.000 1.101 78 R CA 0.406 56.299 56.100 -0.345 0.000 1.180 78 R CB 0.373 30.169 30.300 -0.839 0.000 1.128 78 R HN 0.575 nan 8.270 nan 0.000 0.568 79 K N 0.656 120.903 120.400 -0.255 0.000 1.979 79 K HA -0.124 4.197 4.320 0.002 0.000 0.213 79 K C 1.084 177.597 176.600 -0.146 0.000 1.036 79 K CA 2.311 58.500 56.287 -0.164 0.000 0.954 79 K CB -0.299 32.123 32.500 -0.130 0.000 0.743 79 K HN 0.758 nan 8.250 nan 0.000 0.443 80 D N -5.504 114.801 120.400 -0.158 0.000 2.092 80 D HA 0.123 4.764 4.640 0.002 0.000 0.775 80 D C 1.355 177.639 176.300 -0.027 0.000 0.464 80 D CA 0.841 54.807 54.000 -0.056 0.000 1.291 80 D CB -0.743 40.057 40.800 0.000 0.000 1.165 80 D HN 0.356 nan 8.370 nan 0.000 0.355 81 A N 0.773 123.557 122.820 -0.061 0.000 2.067 81 A HA 0.497 4.818 4.320 0.002 0.000 0.217 81 A C 2.191 179.737 177.584 -0.063 0.000 1.156 81 A CA 1.669 53.689 52.037 -0.030 0.000 0.683 81 A CB -0.488 18.491 19.000 -0.035 0.000 0.808 81 A HN 0.333 nan 8.150 nan 0.000 0.455 82 A N -0.166 122.545 122.820 -0.182 0.000 1.829 82 A HA -0.203 4.118 4.320 0.002 0.000 0.216 82 A C 1.937 179.451 177.584 -0.117 0.000 1.207 82 A CA 1.472 53.355 52.037 -0.256 0.000 0.622 82 A CB -1.375 17.303 19.000 -0.537 0.000 0.846 82 A HN 0.746 nan 8.150 nan 0.000 0.447 83 W N 0.755 122.084 121.300 0.049 0.000 2.292 83 W HA -0.263 4.398 4.660 0.002 0.000 0.304 83 W C 2.423 178.966 176.519 0.040 0.000 1.228 83 W CA 1.456 58.844 57.345 0.072 0.000 1.241 83 W CB -0.840 28.693 29.460 0.121 0.000 1.142 83 W HN 0.544 nan 8.180 nan 0.000 0.520 84 T N -0.535 114.152 114.554 0.221 0.000 4.128 84 T HA -0.026 4.325 4.350 0.002 0.000 0.196 84 T C 2.328 177.077 174.700 0.082 0.000 0.785 84 T CA 1.248 63.431 62.100 0.140 0.000 2.485 84 T CB -1.199 67.737 68.868 0.114 0.000 1.654 84 T HN 0.098 nan 8.240 nan 0.000 0.306 85 L N 1.494 122.746 121.223 0.050 0.000 1.997 85 L HA 0.067 4.408 4.340 0.002 0.000 0.216 85 L C 3.127 180.006 176.870 0.015 0.000 1.074 85 L CA 3.135 57.991 54.840 0.027 0.000 0.763 85 L CB -2.502 39.566 42.059 0.014 0.000 0.890 85 L HN 0.814 nan 8.230 nan 0.000 0.434 86 G N -0.665 108.134 108.800 -0.001 0.000 2.631 86 G HA2 -0.290 3.671 3.960 0.002 0.000 0.219 86 G HA3 -0.290 3.671 3.960 0.002 0.000 0.219 86 G C 1.677 176.579 174.900 0.004 0.000 1.214 86 G CA 2.148 47.233 45.100 -0.024 0.000 0.785 86 G HN 0.602 nan 8.290 nan 0.000 0.596 87 V N 1.411 121.354 119.914 0.048 0.000 2.270 87 V HA -0.180 3.941 4.120 0.002 0.000 0.245 87 V C 2.650 178.758 176.094 0.022 0.000 1.043 87 V CA 1.934 64.267 62.300 0.056 0.000 1.014 87 V CB -0.722 31.171 31.823 0.117 0.000 0.645 87 V HN 0.306 nan 8.190 nan 0.000 0.447 88 N N 0.810 119.527 118.700 0.029 0.000 2.184 88 N HA -0.201 4.540 4.740 0.002 0.000 0.190 88 N C 1.826 177.341 175.510 0.008 0.000 1.011 88 N CA 1.685 54.744 53.050 0.016 0.000 0.867 88 N CB -0.612 37.889 38.487 0.024 0.000 0.993 88 N HN 0.532 nan 8.380 nan 0.000 0.433 89 A N 0.195 123.019 122.820 0.007 0.000 1.986 89 A HA -0.185 4.136 4.320 0.002 0.000 0.220 89 A C 1.992 179.573 177.584 -0.005 0.000 1.171 89 A CA 2.158 54.195 52.037 -0.000 0.000 0.640 89 A CB -1.234 17.763 19.000 -0.006 0.000 0.811 89 A HN 0.582 nan 8.150 nan 0.000 0.451 90 N N -0.755 117.939 118.700 -0.009 0.000 2.251 90 N HA 0.533 5.274 4.740 0.002 0.000 0.217 90 N C 0.140 175.637 175.510 -0.021 0.000 1.124 90 N CA -0.033 53.007 53.050 -0.016 0.000 0.843 90 N CB -0.229 38.245 38.487 -0.021 0.000 1.024 90 N HN 0.420 nan 8.380 nan 0.000 0.501 91 L N 0.755 121.969 121.223 -0.015 0.000 2.309 91 L HA 0.492 4.833 4.340 0.002 0.000 0.282 91 L C -2.292 174.581 176.870 0.006 0.000 1.036 91 L CA -1.898 52.931 54.840 -0.017 0.000 0.806 91 L CB 1.925 43.972 42.059 -0.020 0.000 1.220 91 L HN 0.076 nan 8.230 nan 0.000 0.429 92 P HA 0.046 nan 4.420 nan 0.000 0.268 92 P C 0.923 178.261 177.300 0.063 0.000 1.205 92 P CA -0.108 63.024 63.100 0.052 0.000 0.771 92 P CB 0.933 32.697 31.700 0.107 0.000 0.858 93 G N 2.768 111.597 108.800 0.048 0.000 2.626 93 G HA2 -0.314 3.647 3.960 0.002 0.000 0.224 93 G HA3 -0.314 3.647 3.960 0.002 0.000 0.224 93 G C 0.778 175.720 174.900 0.069 0.000 1.095 93 G CA 1.258 46.386 45.100 0.046 0.000 0.738 93 G HN 0.630 nan 8.290 nan 0.000 0.600 94 D N -0.536 119.933 120.400 0.114 0.000 2.347 94 D HA 0.077 4.718 4.640 0.002 0.000 0.213 94 D C 0.893 177.304 176.300 0.185 0.000 0.985 94 D CA 0.189 54.288 54.000 0.165 0.000 0.879 94 D CB 0.034 40.987 40.800 0.256 0.000 0.919 94 D HN 0.372 nan 8.370 nan 0.000 0.526 95 I N 0.404 121.051 120.570 0.127 0.000 2.439 95 I HA 0.659 4.830 4.170 0.002 0.000 0.285 95 I C -0.729 175.418 176.117 0.050 0.000 1.021 95 I CA -1.083 60.269 61.300 0.087 0.000 1.091 95 I CB 1.955 39.927 38.000 -0.047 0.000 1.242 95 I HN -0.007 nan 8.210 nan 0.000 0.439 96 A N 5.358 128.216 122.820 0.065 0.000 2.566 96 A HA 0.880 5.201 4.320 0.002 0.000 0.292 96 A C -0.908 176.686 177.584 0.017 0.000 1.112 96 A CA -0.581 51.476 52.037 0.033 0.000 0.707 96 A CB 1.757 20.778 19.000 0.036 0.000 1.302 96 A HN 0.342 nan 8.150 nan 0.000 0.409 97 V N 0.521 120.434 119.914 -0.003 0.000 2.997 97 V HA 0.449 4.570 4.120 0.002 0.000 0.311 97 V C 1.024 177.087 176.094 -0.052 0.000 1.066 97 V CA -0.324 61.946 62.300 -0.050 0.000 1.039 97 V CB 1.406 33.219 31.823 -0.017 0.000 1.081 97 V HN 0.994 nan 8.190 nan 0.000 0.467 98 R N 0.979 121.384 120.500 -0.159 0.000 2.507 98 R HA 0.251 4.592 4.340 0.002 0.000 0.230 98 R C -0.380 176.005 176.300 0.141 0.000 0.897 98 R CA 0.271 56.346 56.100 -0.041 0.000 1.006 98 R CB 1.035 31.308 30.300 -0.044 0.000 1.341 98 R HN 0.855 nan 8.270 nan 0.000 0.604 99 W N -1.730 119.618 121.300 0.080 0.000 2.946 99 W HA 0.490 5.151 4.660 0.002 0.000 0.364 99 W C -2.167 174.400 176.519 0.080 0.000 1.134 99 W CA -0.863 56.525 57.345 0.072 0.000 1.140 99 W CB 0.456 29.945 29.460 0.048 0.000 1.463 99 W HN -0.265 nan 8.180 nan 0.000 0.564 100 V N 1.872 122.162 119.914 0.625 0.000 2.969 100 V HA 0.747 4.868 4.120 0.002 0.000 0.304 100 V C -1.699 174.592 176.094 0.330 0.000 1.192 100 V CA -0.623 61.960 62.300 0.471 0.000 0.962 100 V CB 2.193 34.211 31.823 0.325 0.000 1.045 100 V HN 0.673 nan 8.190 nan 0.000 0.428 101 K N 3.521 124.044 120.400 0.205 0.000 2.619 101 K HA 0.592 4.913 4.320 0.002 0.000 0.251 101 K C -0.308 176.244 176.600 -0.080 0.000 0.987 101 K CA 0.275 56.575 56.287 0.022 0.000 0.844 101 K CB 1.763 34.210 32.500 -0.089 0.000 1.237 101 K HN 1.065 nan 8.250 nan 0.000 0.447 102 T N 0.343 114.855 114.554 -0.071 0.000 2.855 102 T HA 0.440 4.791 4.350 0.002 0.000 0.322 102 T C 0.455 175.066 174.700 -0.148 0.000 1.088 102 T CA 0.074 62.110 62.100 -0.107 0.000 1.104 102 T CB 0.441 69.276 68.868 -0.055 0.000 0.996 102 T HN 0.737 nan 8.240 nan 0.000 0.549 103 V N -2.051 117.772 119.914 -0.151 0.000 3.216 103 V HA 0.765 4.886 4.120 0.002 0.000 0.302 103 V C -3.212 172.871 176.094 -0.018 0.000 1.286 103 V CA -2.725 59.485 62.300 -0.150 0.000 1.048 103 V CB 1.220 32.772 31.823 -0.451 0.000 1.081 103 V HN 0.765 nan 8.190 nan 0.000 0.442 104 P HA 0.420 nan 4.420 nan 0.000 0.277 104 P C -0.226 177.168 177.300 0.158 0.000 1.240 104 P CA -0.074 63.106 63.100 0.134 0.000 0.798 104 P CB 0.641 32.449 31.700 0.180 0.000 0.979 105 D N 0.485 120.955 120.400 0.118 0.000 2.203 105 D HA -0.216 4.425 4.640 0.002 0.000 0.199 105 D C 1.215 177.604 176.300 0.149 0.000 0.997 105 D CA 1.418 55.483 54.000 0.109 0.000 0.863 105 D CB -0.342 40.511 40.800 0.088 0.000 0.928 105 D HN 0.539 nan 8.370 nan 0.000 0.458 106 D N -0.178 120.348 120.400 0.210 0.000 2.354 106 D HA -0.196 4.446 4.640 0.002 0.000 0.216 106 D C 0.645 177.116 176.300 0.285 0.000 0.970 106 D CA 0.184 54.343 54.000 0.266 0.000 0.905 106 D CB -0.453 40.530 40.800 0.305 0.000 0.903 106 D HN 0.251 nan 8.370 nan 0.000 0.508 107 F N 1.585 121.528 119.950 -0.013 0.000 2.375 107 F HA 0.349 4.877 4.527 0.002 0.000 0.333 107 F C -0.048 175.538 175.800 -0.357 0.000 1.104 107 F CA -0.534 57.185 58.000 -0.469 0.000 1.149 107 F CB 0.856 39.432 39.000 -0.707 0.000 1.190 107 F HN -0.114 nan 8.300 nan 0.000 0.533 108 H N 5.195 123.346 119.070 -1.532 0.000 3.221 108 H HA 0.292 4.849 4.556 0.002 0.000 0.324 108 H C 0.372 175.120 175.328 -0.968 0.000 1.212 108 H CA -0.212 55.160 56.048 -1.127 0.000 1.624 108 H CB 1.167 30.711 29.762 -0.364 0.000 1.899 108 H HN 0.837 nan 8.280 nan 0.000 0.538 109 A N 4.161 126.596 122.820 -0.641 0.000 2.082 109 A HA -0.258 4.063 4.320 0.002 0.000 0.224 109 A C 2.265 180.073 177.584 0.375 0.000 1.179 109 A CA 2.234 54.340 52.037 0.115 0.000 0.670 109 A CB -0.253 19.041 19.000 0.490 0.000 0.817 109 A HN 0.641 nan 8.150 nan 0.000 0.475 110 R N -2.846 117.941 120.500 0.478 0.000 2.191 110 R HA 0.138 4.480 4.340 0.002 0.000 0.196 110 R C 1.090 177.496 176.300 0.177 0.000 0.991 110 R CA 0.545 56.775 56.100 0.217 0.000 1.075 110 R CB 0.040 30.389 30.300 0.081 0.000 1.040 110 R HN 0.470 nan 8.270 nan 0.000 0.526 111 F N 0.507 120.248 119.950 -0.348 0.000 2.754 111 F HA 0.260 4.788 4.527 0.002 0.000 0.297 111 F C 1.892 177.581 175.800 -0.186 0.000 1.122 111 F CA 0.273 58.050 58.000 -0.372 0.000 1.400 111 F CB 0.114 38.744 39.000 -0.616 0.000 1.117 111 F HN -0.104 nan 8.300 nan 0.000 0.587 112 S N -0.332 115.385 115.700 0.029 0.000 2.524 112 S HA 0.277 4.748 4.470 0.002 0.000 0.216 112 S C 1.154 175.824 174.600 0.115 0.000 0.987 112 S CA 0.061 58.283 58.200 0.036 0.000 0.909 112 S CB -0.235 62.787 63.200 -0.297 0.000 0.781 112 S HN 0.150 nan 8.310 nan 0.000 0.521 113 A N 2.024 124.837 122.820 -0.012 0.000 2.540 113 A HA 0.288 4.609 4.320 0.002 0.000 0.239 113 A C 1.477 178.963 177.584 -0.163 0.000 1.061 113 A CA 0.530 52.372 52.037 -0.324 0.000 0.758 113 A CB 0.072 18.905 19.000 -0.277 0.000 0.991 113 A HN 0.410 nan 8.150 nan 0.000 0.502 114 T N -0.827 113.616 114.554 -0.184 0.000 3.023 114 T HA 0.547 4.899 4.350 0.002 0.000 0.249 114 T C 0.428 175.067 174.700 -0.101 0.000 1.050 114 T CA 0.873 62.920 62.100 -0.088 0.000 1.088 114 T CB -0.039 68.806 68.868 -0.039 0.000 0.946 114 T HN 2.088 nan 8.240 nan 0.000 0.480 115 A N 0.423 123.160 122.820 -0.139 0.000 2.590 115 A HA 0.724 5.045 4.320 0.002 0.000 0.296 115 A C -1.290 176.229 177.584 -0.109 0.000 1.050 115 A CA -1.196 50.772 52.037 -0.114 0.000 0.697 115 A CB 1.153 20.106 19.000 -0.078 0.000 1.277 115 A HN 0.347 nan 8.150 nan 0.000 0.411 116 R N 0.170 120.632 120.500 -0.062 0.000 2.832 116 R HA 0.826 5.167 4.340 0.002 0.000 0.271 116 R C -0.273 176.094 176.300 0.111 0.000 0.996 116 R CA -0.819 55.282 56.100 0.001 0.000 0.977 116 R CB 2.345 32.692 30.300 0.078 0.000 1.168 116 R HN 0.740 nan 8.270 nan 0.000 0.482 117 R N 1.806 122.328 120.500 0.037 0.000 2.621 117 R HA 0.378 4.719 4.340 0.002 0.000 0.284 117 R C -1.571 174.705 176.300 -0.040 0.000 0.998 117 R CA -0.508 55.672 56.100 0.132 0.000 0.895 117 R CB 1.189 31.560 30.300 0.119 0.000 1.195 117 R HN 0.569 nan 8.270 nan 0.000 0.450 118 Y N 1.318 121.691 120.300 0.122 0.000 2.630 118 Y HA 0.605 5.156 4.550 0.002 0.000 0.337 118 Y C 0.043 175.974 175.900 0.052 0.000 1.051 118 Y CA -0.859 57.268 58.100 0.045 0.000 1.121 118 Y CB 2.199 40.610 38.460 -0.083 0.000 1.299 118 Y HN 0.330 nan 8.280 nan 0.000 0.498 119 R N 0.563 121.227 120.500 0.273 0.000 2.651 119 R HA 0.387 4.728 4.340 0.002 0.000 0.278 119 R C -2.192 174.277 176.300 0.281 0.000 1.010 119 R CA -1.043 55.170 56.100 0.188 0.000 0.896 119 R CB 2.589 32.943 30.300 0.090 0.000 1.211 119 R HN 0.762 nan 8.270 nan 0.000 0.456 120 Y N 3.120 123.450 120.300 0.051 0.000 2.376 120 Y HA 0.432 4.984 4.550 0.002 0.000 0.340 120 Y C -0.736 175.204 175.900 0.066 0.000 0.965 120 Y CA -1.121 57.016 58.100 0.062 0.000 1.078 120 Y CB 1.319 39.770 38.460 -0.015 0.000 1.193 120 Y HN 0.358 nan 8.280 nan 0.000 0.452 121 I N 7.895 128.341 120.570 -0.206 0.000 2.328 121 I HA 0.307 4.478 4.170 0.002 0.000 0.287 121 I C -0.423 175.587 176.117 -0.177 0.000 1.012 121 I CA -0.479 60.761 61.300 -0.099 0.000 1.195 121 I CB 0.768 38.761 38.000 -0.011 0.000 1.350 121 I HN 0.542 nan 8.210 nan 0.000 0.464 122 I N 6.512 127.059 120.570 -0.038 0.000 2.377 122 I HA 0.198 4.369 4.170 0.002 0.000 0.293 122 I C -0.681 175.488 176.117 0.086 0.000 0.987 122 I CA -0.960 60.330 61.300 -0.016 0.000 1.185 122 I CB 1.614 39.597 38.000 -0.027 0.000 1.341 122 I HN 0.368 nan 8.210 nan 0.000 0.455 123 Y N 6.343 126.609 120.300 -0.058 0.000 2.404 123 Y HA 0.268 4.819 4.550 0.002 0.000 0.344 123 Y C -0.024 175.897 175.900 0.035 0.000 0.970 123 Y CA -0.988 57.004 58.100 -0.179 0.000 1.180 123 Y CB 0.620 38.945 38.460 -0.225 0.000 1.138 123 Y HN 0.509 nan 8.280 nan 0.000 0.510 124 N N 4.732 123.273 118.700 -0.265 0.000 2.949 124 N HA 0.161 4.902 4.740 0.002 0.000 0.243 124 N C -1.853 173.532 175.510 -0.208 0.000 1.113 124 N CA -0.119 52.861 53.050 -0.116 0.000 0.980 124 N CB -0.299 38.182 38.487 -0.011 0.000 1.256 124 N HN 0.699 nan 8.380 nan 0.000 0.508 125 H N 0.006 118.851 119.070 -0.376 0.000 2.974 125 H HA 0.327 4.883 4.556 0.001 0.000 0.366 125 H C 0.424 175.784 175.328 0.053 0.000 1.155 125 H CA -0.850 55.022 56.048 -0.293 0.000 1.186 125 H CB 1.203 30.554 29.762 -0.685 0.000 1.799 125 H HN 0.184 nan 8.280 nan 0.000 0.541 126 R N 2.689 122.892 120.500 -0.494 0.000 2.241 126 R HA 0.077 4.419 4.340 0.002 0.000 0.224 126 R C -0.324 175.835 176.300 -0.235 0.000 1.101 126 R CA 0.827 56.765 56.100 -0.270 0.000 0.995 126 R CB 0.001 30.176 30.300 -0.208 0.000 0.870 126 R HN 0.511 nan 8.270 nan 0.000 0.463 127 L N 1.093 121.926 121.223 -0.650 0.000 2.346 127 L HA 0.393 4.734 4.340 0.002 0.000 0.274 127 L C 0.205 177.183 176.870 0.180 0.000 1.007 127 L CA -1.067 53.733 54.840 -0.066 0.000 0.818 127 L CB 1.787 43.834 42.059 -0.020 0.000 1.284 127 L HN 0.029 nan 8.230 nan 0.000 0.424 128 R N 3.413 124.038 120.500 0.208 0.000 2.758 128 R HA 0.151 4.492 4.340 0.002 0.000 0.263 128 R C -2.404 173.877 176.300 -0.031 0.000 1.010 128 R CA -0.484 55.568 56.100 -0.079 0.000 1.114 128 R CB 0.389 30.748 30.300 0.099 0.000 0.985 128 R HN 0.352 nan 8.270 nan 0.000 0.439 129 P HA 0.268 nan 4.420 nan 0.000 0.295 129 P C -1.357 175.840 177.300 -0.171 0.000 1.319 129 P CA -0.525 62.391 63.100 -0.307 0.000 0.940 129 P CB 2.309 33.489 31.700 -0.866 0.000 1.192 130 A N 2.523 125.270 122.820 -0.122 0.000 1.997 130 A HA 0.203 4.524 4.320 0.002 0.000 0.214 130 A C 0.672 178.219 177.584 -0.063 0.000 1.458 130 A CA 0.508 52.508 52.037 -0.062 0.000 0.692 130 A CB -0.880 18.105 19.000 -0.026 0.000 1.145 130 A HN 0.374 nan 8.150 nan 0.000 0.515 131 V N 1.216 121.097 119.914 -0.056 0.000 2.644 131 V HA 0.036 4.157 4.120 0.002 0.000 0.305 131 V C 1.008 177.072 176.094 -0.050 0.000 1.053 131 V CA 1.118 63.397 62.300 -0.036 0.000 1.186 131 V CB 0.152 31.968 31.823 -0.011 0.000 0.895 131 V HN 0.767 nan 8.190 nan 0.000 0.490 132 L N 4.473 125.675 121.223 -0.035 0.000 3.865 132 L HA -0.240 4.101 4.340 0.002 0.000 0.408 132 L C 1.889 178.746 176.870 -0.023 0.000 1.209 132 L CA 1.509 56.332 54.840 -0.028 0.000 0.940 132 L CB -1.380 40.669 42.059 -0.017 0.000 1.971 132 L HN 0.978 nan 8.230 nan 0.000 0.899 133 S N -0.331 115.348 115.700 -0.035 0.000 2.381 133 S HA -0.257 4.214 4.470 0.002 0.000 0.230 133 S C 1.652 176.260 174.600 0.013 0.000 1.052 133 S CA 2.128 60.311 58.200 -0.029 0.000 1.068 133 S CB -0.023 63.165 63.200 -0.020 0.000 0.918 133 S HN 0.558 nan 8.310 nan 0.000 0.448 134 K N 0.150 120.564 120.400 0.023 0.000 2.446 134 K HA 0.341 4.662 4.320 0.002 0.000 0.203 134 K C 1.120 177.803 176.600 0.139 0.000 1.027 134 K CA 0.445 56.774 56.287 0.069 0.000 1.166 134 K CB 0.028 32.557 32.500 0.048 0.000 0.869 134 K HN 0.367 nan 8.250 nan 0.000 0.504 135 G N -0.484 108.388 108.800 0.119 0.000 3.044 135 G HA2 0.212 4.173 3.960 0.002 0.000 0.223 135 G HA3 0.212 4.173 3.960 0.002 0.000 0.223 135 G C -0.215 174.904 174.900 0.365 0.000 1.123 135 G CA 0.219 45.475 45.100 0.261 0.000 0.765 135 G HN 0.123 nan 8.290 nan 0.000 0.546 136 V N -3.017 117.005 119.914 0.181 0.000 3.049 136 V HA 0.714 4.835 4.120 0.002 0.000 0.309 136 V C -0.610 175.511 176.094 0.045 0.000 1.148 136 V CA -0.867 61.498 62.300 0.107 0.000 0.990 136 V CB 1.374 33.264 31.823 0.111 0.000 1.039 136 V HN -0.103 nan 8.190 nan 0.000 0.430 137 T N 2.510 117.047 114.554 -0.028 0.000 2.856 137 T HA 0.370 4.722 4.350 0.002 0.000 0.292 137 T C -0.330 174.479 174.700 0.181 0.000 0.980 137 T CA 0.129 62.250 62.100 0.036 0.000 1.091 137 T CB 0.069 68.906 68.868 -0.051 0.000 0.936 137 T HN 0.920 nan 8.240 nan 0.000 0.503 138 H N 1.913 121.031 119.070 0.080 0.000 2.525 138 H HA 0.468 5.025 4.556 0.002 0.000 0.339 138 H C -1.314 174.005 175.328 -0.015 0.000 1.109 138 H CA -0.843 55.255 56.048 0.084 0.000 1.352 138 H CB 0.472 30.265 29.762 0.052 0.000 1.461 138 H HN 0.492 nan 8.280 nan 0.000 0.533 139 F N 6.220 126.110 119.950 -0.100 0.000 2.941 139 F HA 0.088 4.616 4.527 0.002 0.000 0.359 139 F C -0.759 174.774 175.800 -0.446 0.000 1.231 139 F CA -0.665 57.046 58.000 -0.482 0.000 1.089 139 F CB 0.295 39.182 39.000 -0.189 0.000 1.407 139 F HN 0.592 nan 8.300 nan 0.000 0.538 140 Y N 1.527 121.581 120.300 -0.410 0.000 2.044 140 Y HA 0.034 4.585 4.550 0.001 0.000 0.264 140 Y C 1.614 177.447 175.900 -0.112 0.000 1.111 140 Y CA 0.834 58.773 58.100 -0.268 0.000 1.088 140 Y CB -1.495 36.760 38.460 -0.342 0.000 0.981 140 Y HN 0.457 nan 8.280 nan 0.000 0.478 141 E N 3.427 123.703 120.200 0.126 0.000 3.056 141 E HA -0.006 4.345 4.350 0.002 0.000 0.264 141 E C -2.575 174.164 176.600 0.232 0.000 0.899 141 E CA -0.863 55.623 56.400 0.143 0.000 0.966 141 E CB -1.703 28.072 29.700 0.125 0.000 0.913 141 E HN 0.311 nan 8.360 nan 0.000 0.522 142 P HA 0.137 nan 4.420 nan 0.000 0.266 142 P C -0.404 177.005 177.300 0.182 0.000 1.195 142 P CA 0.019 63.205 63.100 0.144 0.000 0.768 142 P CB 0.461 32.214 31.700 0.089 0.000 0.838 143 L N 2.467 123.775 121.223 0.143 0.000 2.322 143 L HA 0.493 4.834 4.340 0.002 0.000 0.269 143 L C 0.447 177.384 176.870 0.110 0.000 1.012 143 L CA -0.494 54.413 54.840 0.113 0.000 0.815 143 L CB 1.433 43.511 42.059 0.032 0.000 1.295 143 L HN 0.273 nan 8.230 nan 0.000 0.438 144 D N 0.902 121.366 120.400 0.107 0.000 2.446 144 D HA 0.302 4.943 4.640 0.002 0.000 0.251 144 D C 0.588 176.929 176.300 0.069 0.000 1.137 144 D CA -0.295 53.771 54.000 0.109 0.000 0.890 144 D CB 2.050 42.948 40.800 0.164 0.000 1.071 144 D HN 0.619 nan 8.370 nan 0.000 0.528 145 A N 3.903 126.764 122.820 0.068 0.000 2.032 145 A HA -0.202 4.120 4.320 0.002 0.000 0.221 145 A C 1.790 179.432 177.584 0.096 0.000 1.165 145 A CA 1.274 53.356 52.037 0.075 0.000 0.645 145 A CB -0.028 19.015 19.000 0.071 0.000 0.807 145 A HN 0.487 nan 8.150 nan 0.000 0.453 146 E N -0.086 120.159 120.200 0.074 0.000 2.076 146 E HA -0.082 4.269 4.350 0.002 0.000 0.190 146 E C 2.257 178.891 176.600 0.058 0.000 0.979 146 E CA 0.851 57.285 56.400 0.058 0.000 0.807 146 E CB -0.408 29.310 29.700 0.031 0.000 0.761 146 E HN 0.654 nan 8.360 nan 0.000 0.454 147 R N 0.155 120.678 120.500 0.038 0.000 2.070 147 R HA -0.003 4.338 4.340 0.002 0.000 0.233 147 R C 2.597 178.922 176.300 0.042 0.000 1.137 147 R CA 1.438 57.544 56.100 0.009 0.000 0.945 147 R CB -0.371 29.883 30.300 -0.078 0.000 0.845 147 R HN 0.181 nan 8.270 nan 0.000 0.430 148 M N -0.297 119.330 119.600 0.045 0.000 2.082 148 M HA -0.264 4.217 4.480 0.002 0.000 0.258 148 M C 2.504 178.864 176.300 0.099 0.000 1.071 148 M CA 1.725 57.056 55.300 0.052 0.000 1.103 148 M CB -0.765 31.851 32.600 0.027 0.000 1.307 148 M HN 0.278 nan 8.290 nan 0.000 0.409 149 H N 0.973 120.048 119.070 0.008 0.000 2.265 149 H HA -0.130 4.427 4.556 0.002 0.000 0.295 149 H C 2.095 177.431 175.328 0.014 0.000 1.084 149 H CA 2.099 58.154 56.048 0.012 0.000 1.261 149 H CB -0.279 29.494 29.762 0.018 0.000 1.360 149 H HN 0.263 nan 8.280 nan 0.000 0.487 150 R N 0.042 120.675 120.500 0.222 0.000 2.148 150 R HA -0.192 4.149 4.340 0.002 0.000 0.230 150 R C 2.592 178.963 176.300 0.120 0.000 1.120 150 R CA 1.546 57.715 56.100 0.114 0.000 0.902 150 R CB -0.910 29.414 30.300 0.040 0.000 0.839 150 R HN 0.410 nan 8.270 nan 0.000 0.431 151 A N 1.283 124.157 122.820 0.091 0.000 1.915 151 A HA -0.211 4.110 4.320 0.002 0.000 0.220 151 A C 1.846 179.478 177.584 0.079 0.000 1.198 151 A CA 2.053 54.141 52.037 0.084 0.000 0.647 151 A CB -0.736 18.317 19.000 0.089 0.000 0.825 151 A HN 0.517 nan 8.150 nan 0.000 0.456 152 A N -1.367 121.496 122.820 0.072 0.000 2.916 152 A HA 0.364 4.685 4.320 0.002 0.000 0.254 152 A C 0.970 178.584 177.584 0.050 0.000 1.544 152 A CA 0.050 52.105 52.037 0.029 0.000 1.224 152 A CB -0.238 18.745 19.000 -0.029 0.000 1.012 152 A HN 0.423 nan 8.150 nan 0.000 0.636 153 Q N -1.148 118.701 119.800 0.081 0.000 2.127 153 Q HA 0.066 4.407 4.340 0.002 0.000 0.222 153 Q C 1.116 177.158 176.000 0.070 0.000 0.794 153 Q CA 0.639 56.499 55.803 0.095 0.000 1.010 153 Q CB 0.404 29.223 28.738 0.136 0.000 1.170 153 Q HN 0.921 nan 8.270 nan 0.000 0.479 154 C N -2.250 117.084 119.300 0.056 0.000 2.926 154 C HA 0.389 4.851 4.460 0.002 0.000 0.272 154 C C 1.765 176.773 174.990 0.030 0.000 1.249 154 C CA -0.356 58.685 59.018 0.037 0.000 1.691 154 C CB -0.963 26.792 27.740 0.025 0.000 1.983 154 C HN 0.205 nan 8.230 nan 0.000 0.615 155 L N 0.749 122.012 121.223 0.066 0.000 2.599 155 L HA 0.243 4.584 4.340 0.002 0.000 0.230 155 L C 1.006 177.992 176.870 0.192 0.000 1.141 155 L CA 0.234 55.158 54.840 0.140 0.000 0.877 155 L CB -0.303 41.897 42.059 0.235 0.000 1.009 155 L HN 0.386 nan 8.230 nan 0.000 0.447 156 L N 1.258 122.548 121.223 0.111 0.000 2.410 156 L HA 0.464 4.805 4.340 0.002 0.000 0.273 156 L C 0.695 177.625 176.870 0.100 0.000 1.144 156 L CA 0.375 55.280 54.840 0.108 0.000 0.863 156 L CB 0.310 42.421 42.059 0.086 0.000 1.140 156 L HN 0.276 nan 8.230 nan 0.000 0.463 157 G N 3.884 112.755 108.800 0.118 0.000 2.592 157 G HA2 -0.155 3.806 3.960 0.002 0.000 0.684 157 G HA3 -0.155 3.806 3.960 0.002 0.000 0.684 157 G C -0.829 174.163 174.900 0.152 0.000 1.291 157 G CA -0.907 44.259 45.100 0.109 0.000 0.891 157 G HN 0.568 nan 8.290 nan 0.000 0.544 158 E N 1.382 121.679 120.200 0.161 0.000 2.351 158 E HA 0.212 4.563 4.350 0.002 0.000 0.266 158 E C 0.288 177.081 176.600 0.322 0.000 1.031 158 E CA 0.329 56.888 56.400 0.265 0.000 0.911 158 E CB 0.369 30.202 29.700 0.222 0.000 0.986 158 E HN 0.439 nan 8.360 nan 0.000 0.446 159 N N 1.882 120.718 118.700 0.227 0.000 2.774 159 N HA 0.121 4.862 4.740 0.002 0.000 0.264 159 N C -1.180 173.858 175.510 -0.786 0.000 1.415 159 N CA -0.596 52.269 53.050 -0.308 0.000 0.815 159 N CB 1.362 39.452 38.487 -0.662 0.000 1.514 159 N HN 0.294 nan 8.380 nan 0.000 0.523 160 D N 0.996 120.623 120.400 -1.288 0.000 2.518 160 D HA 0.204 4.845 4.640 0.002 0.000 0.230 160 D C -0.142 175.779 176.300 -0.632 0.000 1.138 160 D CA -0.436 52.799 54.000 -1.276 0.000 0.964 160 D CB -0.512 39.465 40.800 -1.372 0.000 1.011 160 D HN 0.304 nan 8.370 nan 0.000 0.517 161 F N 1.494 121.293 119.950 -0.253 0.000 2.708 161 F HA -0.045 4.483 4.527 0.002 0.000 0.299 161 F C 2.239 178.006 175.800 -0.055 0.000 1.289 161 F CA 0.242 58.225 58.000 -0.028 0.000 1.444 161 F CB -0.436 38.612 39.000 0.080 0.000 1.086 161 F HN 0.209 nan 8.300 nan 0.000 0.528 162 T N -0.836 113.673 114.554 -0.075 0.000 2.597 162 T HA -0.271 4.080 4.350 0.002 0.000 0.267 162 T C 2.279 176.925 174.700 -0.089 0.000 1.053 162 T CA 2.134 64.188 62.100 -0.077 0.000 1.165 162 T CB -0.366 68.416 68.868 -0.143 0.000 0.863 162 T HN 0.330 nan 8.240 nan 0.000 0.427 163 S N 0.779 116.342 115.700 -0.229 0.000 2.423 163 S HA -0.095 4.376 4.470 0.002 0.000 0.238 163 S C 1.378 175.751 174.600 -0.378 0.000 1.028 163 S CA 1.144 59.111 58.200 -0.388 0.000 1.000 163 S CB -0.423 62.383 63.200 -0.657 0.000 0.797 163 S HN 0.449 nan 8.310 nan 0.000 0.487 164 F N 0.829 120.790 119.950 0.018 0.000 2.695 164 F HA 0.335 4.863 4.527 0.002 0.000 0.303 164 F C 1.110 176.936 175.800 0.044 0.000 1.091 164 F CA -0.460 57.569 58.000 0.049 0.000 1.300 164 F CB 0.015 39.106 39.000 0.152 0.000 1.071 164 F HN -0.045 nan 8.300 nan 0.000 0.578 165 R N 1.146 121.756 120.500 0.183 0.000 2.457 165 R HA 0.659 5.000 4.340 0.002 0.000 0.284 165 R C -0.061 176.279 176.300 0.067 0.000 1.024 165 R CA -0.493 55.683 56.100 0.127 0.000 1.025 165 R CB 0.917 31.280 30.300 0.104 0.000 1.063 165 R HN 0.079 nan 8.270 nan 0.000 0.493 166 A N 3.245 126.094 122.820 0.049 0.000 2.462 166 A HA 0.123 4.444 4.320 0.002 0.000 0.243 166 A C 1.518 179.044 177.584 -0.097 0.000 1.076 166 A CA -0.444 51.560 52.037 -0.055 0.000 0.773 166 A CB 0.436 19.286 19.000 -0.249 0.000 1.010 166 A HN 0.759 nan 8.150 nan 0.000 0.493 167 V N 1.607 121.463 119.914 -0.097 0.000 2.262 167 V HA -0.344 3.777 4.120 0.002 0.000 0.254 167 V C 1.428 177.464 176.094 -0.097 0.000 1.050 167 V CA 2.583 64.832 62.300 -0.085 0.000 1.080 167 V CB -1.469 30.301 31.823 -0.088 0.000 0.711 167 V HN 1.081 nan 8.190 nan 0.000 0.479 168 Q N -1.471 118.235 119.800 -0.156 0.000 2.199 168 Q HA 0.626 4.967 4.340 0.002 0.000 0.232 168 Q C -0.033 175.869 176.000 -0.163 0.000 0.969 168 Q CA 0.031 55.752 55.803 -0.136 0.000 0.925 168 Q CB 1.229 29.887 28.738 -0.133 0.000 1.198 168 Q HN 0.490 nan 8.270 nan 0.000 0.494 169 C N -1.284 117.986 119.300 -0.051 0.000 4.084 169 C HA 0.450 4.912 4.460 0.002 0.000 0.262 169 C C 0.025 175.070 174.990 0.091 0.000 5.077 169 C CA 0.745 59.800 59.018 0.061 0.000 1.547 169 C CB 0.678 28.464 27.740 0.076 0.000 5.583 169 C HN 1.049 nan 8.230 nan 0.000 0.465 170 Q N -0.044 119.804 119.800 0.081 0.000 2.013 170 Q HA 0.129 4.470 4.340 0.002 0.000 0.158 170 Q C 0.165 176.200 176.000 0.058 0.000 0.689 170 Q CA 0.397 56.240 55.803 0.067 0.000 0.835 170 Q CB -0.292 28.494 28.738 0.080 0.000 1.165 170 Q HN 0.690 nan 8.270 nan 0.000 0.343 171 S N 0.950 116.689 115.700 0.066 0.000 2.612 171 S HA 0.064 4.535 4.470 0.002 0.000 0.253 171 S C 0.808 175.442 174.600 0.057 0.000 1.346 171 S CA 0.526 58.761 58.200 0.059 0.000 0.976 171 S CB 0.954 64.196 63.200 0.069 0.000 0.949 171 S HN 0.480 nan 8.310 nan 0.000 0.584 172 R N 0.531 121.064 120.500 0.055 0.000 2.103 172 R HA 0.115 4.456 4.340 0.002 0.000 0.212 172 R C 0.980 177.330 176.300 0.082 0.000 1.107 172 R CA 1.158 57.291 56.100 0.055 0.000 1.025 172 R CB -0.837 29.487 30.300 0.041 0.000 0.929 172 R HN 0.551 nan 8.270 nan 0.000 0.456 173 T N 0.824 115.445 114.554 0.112 0.000 2.928 173 T HA 0.418 4.769 4.350 0.002 0.000 0.284 173 T C -2.055 172.758 174.700 0.188 0.000 1.008 173 T CA -2.476 59.736 62.100 0.187 0.000 1.057 173 T CB 1.586 70.605 68.868 0.252 0.000 1.018 173 T HN 0.265 nan 8.240 nan 0.000 0.493 174 P HA 0.239 nan 4.420 nan 0.000 0.258 174 P C -0.826 176.513 177.300 0.066 0.000 1.416 174 P CA -0.362 62.786 63.100 0.080 0.000 0.927 174 P CB -0.129 31.555 31.700 -0.028 0.000 1.444 175 W N 1.336 122.698 121.300 0.103 0.000 2.438 175 W HA 0.485 5.146 4.660 0.002 0.000 0.324 175 W C 0.805 177.404 176.519 0.133 0.000 1.119 175 W CA -0.139 57.273 57.345 0.112 0.000 1.221 175 W CB 1.228 30.716 29.460 0.047 0.000 1.253 175 W HN -0.245 nan 8.180 nan 0.000 0.555 176 R N 1.721 122.494 120.500 0.456 0.000 2.663 176 R HA 0.165 4.506 4.340 0.002 0.000 0.267 176 R C -1.560 174.919 176.300 0.298 0.000 1.038 176 R CA -1.283 54.986 56.100 0.282 0.000 0.886 176 R CB 1.796 32.182 30.300 0.144 0.000 1.249 176 R HN 0.465 nan 8.270 nan 0.000 0.463 177 N N 0.778 119.558 118.700 0.134 0.000 2.501 177 N HA 0.199 4.940 4.740 0.002 0.000 0.245 177 N C -1.130 174.405 175.510 0.041 0.000 0.974 177 N CA -0.304 52.816 53.050 0.117 0.000 0.941 177 N CB 1.155 39.680 38.487 0.065 0.000 1.122 177 N HN 0.270 nan 8.380 nan 0.000 0.507 178 V N 5.273 125.254 119.914 0.111 0.000 2.455 178 V HA 0.078 4.199 4.120 0.002 0.000 0.273 178 V C 1.320 177.453 176.094 0.064 0.000 1.045 178 V CA -0.213 62.115 62.300 0.046 0.000 0.976 178 V CB 0.743 32.643 31.823 0.129 0.000 0.993 178 V HN 0.760 nan 8.190 nan 0.000 0.475 179 M N 4.120 123.754 119.600 0.056 0.000 2.073 179 M HA 0.055 4.536 4.480 0.002 0.000 0.259 179 M C 0.767 177.176 176.300 0.181 0.000 1.079 179 M CA 1.568 56.931 55.300 0.104 0.000 1.131 179 M CB -0.198 32.465 32.600 0.105 0.000 1.316 179 M HN 0.895 nan 8.290 nan 0.000 0.415 180 H N -1.616 117.469 119.070 0.024 0.000 2.996 180 H HA 0.609 5.166 4.556 0.002 0.000 0.368 180 H C -1.682 173.660 175.328 0.023 0.000 1.185 180 H CA -1.585 54.480 56.048 0.029 0.000 1.160 180 H CB 1.304 31.084 29.762 0.030 0.000 1.820 180 H HN 0.278 nan 8.280 nan 0.000 0.547 181 I N 3.486 123.911 120.570 -0.242 0.000 2.576 181 I HA 0.265 4.436 4.170 0.002 0.000 0.279 181 I C -1.762 174.170 176.117 -0.309 0.000 1.114 181 I CA -0.403 60.701 61.300 -0.328 0.000 1.076 181 I CB 0.633 38.529 38.000 -0.173 0.000 1.212 181 I HN 0.449 nan 8.210 nan 0.000 0.472 182 N N 6.092 124.585 118.700 -0.344 0.000 2.361 182 N HA 0.528 5.269 4.740 0.002 0.000 0.302 182 N C -1.015 174.282 175.510 -0.356 0.000 1.074 182 N CA -0.428 52.352 53.050 -0.450 0.000 0.850 182 N CB 2.973 41.401 38.487 -0.098 0.000 1.228 182 N HN 0.227 nan 8.380 nan 0.000 0.491 183 V N 1.289 120.922 119.914 -0.469 0.000 2.409 183 V HA 0.494 4.615 4.120 0.002 0.000 0.291 183 V C 0.539 176.660 176.094 0.045 0.000 1.020 183 V CA -0.563 61.663 62.300 -0.124 0.000 0.848 183 V CB 1.122 32.904 31.823 -0.069 0.000 0.990 183 V HN 0.870 nan 8.190 nan 0.000 0.430 184 T N 2.199 116.807 114.554 0.091 0.000 2.807 184 T HA 0.784 5.135 4.350 0.002 0.000 0.277 184 T C -0.545 174.219 174.700 0.106 0.000 1.006 184 T CA -0.993 61.168 62.100 0.102 0.000 1.006 184 T CB 2.405 71.345 68.868 0.119 0.000 1.274 184 T HN 0.628 nan 8.240 nan 0.000 0.569 185 R N 0.748 121.242 120.500 -0.009 0.000 2.512 185 R HA 0.403 4.744 4.340 0.002 0.000 0.291 185 R C -1.861 174.391 176.300 -0.079 0.000 1.097 185 R CA -0.568 55.569 56.100 0.063 0.000 0.940 185 R CB 0.853 31.187 30.300 0.055 0.000 1.198 185 R HN 0.899 nan 8.270 nan 0.000 0.429 186 H N 2.520 121.665 119.070 0.125 0.000 2.551 186 H HA 0.467 5.024 4.556 0.002 0.000 0.321 186 H C 0.895 176.335 175.328 0.186 0.000 1.028 186 H CA 0.568 56.684 56.048 0.115 0.000 1.215 186 H CB 1.884 31.687 29.762 0.068 0.000 1.414 186 H HN 1.030 nan 8.280 nan 0.000 0.480 187 G N 3.865 112.803 108.800 0.229 0.000 2.591 187 G HA2 -0.270 3.691 3.960 0.002 0.000 0.278 187 G HA3 -0.270 3.691 3.960 0.002 0.000 0.278 187 G C -1.314 173.733 174.900 0.245 0.000 1.293 187 G CA -0.168 45.074 45.100 0.235 0.000 0.930 187 G HN 0.626 nan 8.290 nan 0.000 0.562 188 P HA 0.043 nan 4.420 nan 0.000 0.244 188 P C -0.185 177.126 177.300 0.018 0.000 1.211 188 P CA 0.866 63.996 63.100 0.051 0.000 0.760 188 P CB -0.096 31.550 31.700 -0.089 0.000 0.961 189 Y N -0.299 120.091 120.300 0.151 0.000 2.323 189 Y HA 0.298 4.849 4.550 0.001 0.000 0.331 189 Y C 0.779 176.767 175.900 0.147 0.000 1.092 189 Y CA -0.793 57.410 58.100 0.170 0.000 1.150 189 Y CB 1.419 39.980 38.460 0.169 0.000 1.200 189 Y HN -0.352 nan 8.280 nan 0.000 0.472 190 V N 4.666 124.722 119.914 0.237 0.000 2.378 190 V HA 0.395 4.516 4.120 0.002 0.000 0.288 190 V C -0.599 175.593 176.094 0.163 0.000 1.016 190 V CA -0.920 61.483 62.300 0.172 0.000 0.840 190 V CB 1.338 33.207 31.823 0.077 0.000 0.994 190 V HN 0.503 nan 8.190 nan 0.000 0.431 191 V N 5.654 125.682 119.914 0.190 0.000 2.427 191 V HA 0.481 4.602 4.120 0.002 0.000 0.286 191 V C -0.087 176.070 176.094 0.105 0.000 1.034 191 V CA -0.610 61.770 62.300 0.134 0.000 0.893 191 V CB 1.915 33.806 31.823 0.114 0.000 0.982 191 V HN 0.603 nan 8.190 nan 0.000 0.452 192 V N 3.837 123.812 119.914 0.102 0.000 2.370 192 V HA 0.425 4.546 4.120 0.002 0.000 0.283 192 V C -0.307 175.809 176.094 0.037 0.000 1.023 192 V CA -0.445 61.885 62.300 0.051 0.000 0.857 192 V CB 1.589 33.447 31.823 0.057 0.000 0.985 192 V HN 0.892 nan 8.190 nan 0.000 0.443 193 D N 4.700 125.086 120.400 -0.023 0.000 2.308 193 D HA 0.612 5.253 4.640 0.002 0.000 0.242 193 D C -1.080 175.104 176.300 -0.194 0.000 1.059 193 D CA -0.179 53.805 54.000 -0.027 0.000 0.830 193 D CB 2.109 42.934 40.800 0.041 0.000 1.161 193 D HN 0.531 nan 8.370 nan 0.000 0.494 194 I N 2.321 122.823 120.570 -0.114 0.000 2.994 194 I HA 0.467 4.638 4.170 0.002 0.000 0.306 194 I C -1.656 174.507 176.117 0.076 0.000 1.195 194 I CA -0.719 60.483 61.300 -0.163 0.000 1.001 194 I CB 2.248 40.230 38.000 -0.030 0.000 1.244 194 I HN 0.259 nan 8.210 nan 0.000 0.437 195 K N 4.882 125.338 120.400 0.094 0.000 2.542 195 K HA 0.861 5.182 4.320 0.002 0.000 0.259 195 K C -2.249 174.351 176.600 0.000 0.000 0.932 195 K CA -0.457 55.952 56.287 0.203 0.000 0.820 195 K CB 2.194 34.913 32.500 0.366 0.000 1.345 195 K HN 0.776 nan 8.250 nan 0.000 0.432 196 A N 2.069 124.754 122.820 -0.224 0.000 2.599 196 A HA 0.245 4.566 4.320 0.002 0.000 0.294 196 A C 0.268 177.635 177.584 -0.362 0.000 1.055 196 A CA -0.511 51.312 52.037 -0.358 0.000 0.683 196 A CB 1.009 19.626 19.000 -0.638 0.000 1.278 196 A HN 0.952 nan 8.150 nan 0.000 0.412 197 N N 0.884 119.452 118.700 -0.219 0.000 2.089 197 N HA -0.073 4.668 4.740 0.002 0.000 0.198 197 N C 0.674 176.066 175.510 -0.196 0.000 1.017 197 N CA 2.536 55.490 53.050 -0.160 0.000 0.880 197 N CB -0.394 38.033 38.487 -0.099 0.000 1.042 197 N HN 1.910 nan 8.380 nan 0.000 0.446 198 A N -1.529 121.112 122.820 -0.298 0.000 2.536 198 A HA 0.708 5.029 4.320 0.002 0.000 0.293 198 A C -1.721 175.640 177.584 -0.373 0.000 1.119 198 A CA -0.851 51.057 52.037 -0.214 0.000 0.654 198 A CB 0.379 19.337 19.000 -0.070 0.000 1.291 198 A HN 0.098 nan 8.150 nan 0.000 0.439 199 F N -0.763 119.182 119.950 -0.009 0.000 2.620 199 F HA 0.617 5.145 4.527 0.002 0.000 0.320 199 F C 0.378 176.150 175.800 -0.047 0.000 1.069 199 F CA -0.691 57.271 58.000 -0.063 0.000 0.953 199 F CB 2.357 41.307 39.000 -0.084 0.000 1.322 199 F HN 0.626 nan 8.300 nan 0.000 0.479 200 V N -1.174 118.861 119.914 0.200 0.000 2.834 200 V HA 0.440 4.561 4.120 0.002 0.000 0.313 200 V C 0.109 176.267 176.094 0.107 0.000 1.060 200 V CA -0.817 61.562 62.300 0.131 0.000 0.989 200 V CB 1.201 33.101 31.823 0.129 0.000 1.041 200 V HN 0.737 nan 8.190 nan 0.000 0.459 201 H N 2.714 121.794 119.070 0.017 0.000 3.192 201 H HA 0.014 4.571 4.556 0.002 0.000 0.295 201 H C 1.106 176.436 175.328 0.003 0.000 0.943 201 H CA 2.367 58.391 56.048 -0.040 0.000 1.416 201 H CB -0.517 29.166 29.762 -0.132 0.000 1.434 201 H HN 1.067 nan 8.280 nan 0.000 0.565 202 H N 1.517 120.622 119.070 0.059 0.000 3.141 202 H HA -0.291 4.266 4.556 0.002 0.000 0.260 202 H C 2.055 177.299 175.328 -0.140 0.000 1.132 202 H CA 0.568 56.595 56.048 -0.034 0.000 1.171 202 H CB -0.628 29.181 29.762 0.078 0.000 1.274 202 H HN 0.628 nan 8.280 nan 0.000 0.329 203 M N 0.438 120.005 119.600 -0.054 0.000 2.110 203 M HA -0.220 4.261 4.480 0.002 0.000 0.257 203 M C 2.120 178.224 176.300 -0.328 0.000 1.071 203 M CA 2.590 57.802 55.300 -0.145 0.000 1.096 203 M CB -0.088 32.425 32.600 -0.145 0.000 1.300 203 M HN 0.206 nan 8.290 nan 0.000 0.411 204 V N 0.086 119.665 119.914 -0.558 0.000 2.343 204 V HA -0.262 3.859 4.120 0.002 0.000 0.247 204 V C 2.118 177.884 176.094 -0.547 0.000 1.051 204 V CA 2.022 63.946 62.300 -0.626 0.000 1.036 204 V CB -0.941 30.359 31.823 -0.872 0.000 0.654 204 V HN 0.484 nan 8.190 nan 0.000 0.451 205 R N 0.385 120.585 120.500 -0.500 0.000 2.357 205 R HA -0.024 4.317 4.340 0.002 0.000 0.202 205 R C 1.680 177.808 176.300 -0.287 0.000 1.047 205 R CA 0.676 56.496 56.100 -0.466 0.000 1.034 205 R CB -0.155 29.877 30.300 -0.447 0.000 0.875 205 R HN 0.614 nan 8.270 nan 0.000 0.473 206 N N -0.148 118.424 118.700 -0.213 0.000 2.591 206 N HA 0.017 4.758 4.740 0.002 0.000 0.200 206 N C 1.613 177.053 175.510 -0.117 0.000 1.040 206 N CA 0.366 53.383 53.050 -0.055 0.000 0.911 206 N CB 0.043 38.591 38.487 0.102 0.000 1.259 206 N HN -0.046 nan 8.380 nan 0.000 0.438 207 I N 1.950 122.321 120.570 -0.331 0.000 2.065 207 I HA -0.254 3.918 4.170 0.002 0.000 0.236 207 I C 2.380 178.328 176.117 -0.282 0.000 1.028 207 I CA 1.146 62.140 61.300 -0.509 0.000 1.299 207 I CB -1.345 36.347 38.000 -0.514 0.000 1.015 207 I HN -0.137 nan 8.210 nan 0.000 0.396 208 V N 1.284 121.016 119.914 -0.302 0.000 2.220 208 V HA -0.313 3.808 4.120 0.002 0.000 0.250 208 V C 2.725 178.742 176.094 -0.129 0.000 1.056 208 V CA 2.476 64.631 62.300 -0.242 0.000 1.016 208 V CB -1.725 29.845 31.823 -0.422 0.000 0.639 208 V HN 0.634 nan 8.190 nan 0.000 0.446 209 G N -0.246 108.480 108.800 -0.123 0.000 2.816 209 G HA2 -0.401 3.560 3.960 0.002 0.000 0.229 209 G HA3 -0.401 3.560 3.960 0.002 0.000 0.229 209 G C 1.754 176.723 174.900 0.116 0.000 1.158 209 G CA 1.964 47.072 45.100 0.014 0.000 0.761 209 G HN 0.560 nan 8.290 nan 0.000 0.636 210 S N 0.247 116.046 115.700 0.166 0.000 2.357 210 S HA 0.087 4.559 4.470 0.002 0.000 0.221 210 S C 2.239 177.011 174.600 0.287 0.000 1.031 210 S CA 0.779 59.191 58.200 0.353 0.000 0.982 210 S CB -0.333 63.069 63.200 0.337 0.000 0.853 210 S HN 0.296 nan 8.310 nan 0.000 0.458 211 L N 1.212 122.504 121.223 0.114 0.000 2.270 211 L HA -0.182 4.159 4.340 0.002 0.000 0.217 211 L C 2.300 179.181 176.870 0.019 0.000 1.107 211 L CA 1.085 55.956 54.840 0.051 0.000 0.772 211 L CB -0.340 41.688 42.059 -0.052 0.000 0.902 211 L HN 0.409 nan 8.230 nan 0.000 0.439 212 M N -1.180 118.410 119.600 -0.017 0.000 2.200 212 M HA -0.157 4.324 4.480 0.002 0.000 0.265 212 M C 2.614 178.911 176.300 -0.004 0.000 1.066 212 M CA 1.782 56.985 55.300 -0.162 0.000 1.127 212 M CB -0.745 31.637 32.600 -0.362 0.000 1.379 212 M HN 0.366 nan 8.290 nan 0.000 0.420 213 E N 0.708 120.982 120.200 0.124 0.000 2.085 213 E HA -0.126 4.225 4.350 0.002 0.000 0.194 213 E C 1.958 178.589 176.600 0.052 0.000 0.994 213 E CA 2.064 58.532 56.400 0.112 0.000 0.801 213 E CB -1.367 28.372 29.700 0.066 0.000 0.743 213 E HN 0.392 nan 8.360 nan 0.000 0.453 214 V N 0.890 120.854 119.914 0.083 0.000 2.343 214 V HA -0.094 4.027 4.120 0.002 0.000 0.247 214 V C 2.833 178.885 176.094 -0.070 0.000 1.051 214 V CA 1.776 64.089 62.300 0.022 0.000 1.036 214 V CB -0.912 30.964 31.823 0.087 0.000 0.654 214 V HN 0.619 nan 8.190 nan 0.000 0.451 215 G N -0.843 107.945 108.800 -0.019 0.000 2.679 215 G HA2 0.081 4.042 3.960 0.002 0.000 0.212 215 G HA3 0.081 4.042 3.960 0.002 0.000 0.212 215 G C 1.236 176.199 174.900 0.105 0.000 1.137 215 G CA 0.729 45.825 45.100 -0.006 0.000 0.787 215 G HN 0.633 nan 8.290 nan 0.000 0.534 216 A N -0.433 122.465 122.820 0.129 0.000 2.387 216 A HA 0.440 4.761 4.320 0.002 0.000 0.234 216 A C 0.895 178.647 177.584 0.280 0.000 1.253 216 A CA 0.205 52.389 52.037 0.245 0.000 0.894 216 A CB -0.210 18.952 19.000 0.269 0.000 0.963 216 A HN 0.398 nan 8.150 nan 0.000 0.508 217 H N -0.859 118.232 119.070 0.036 0.000 2.822 217 H HA -0.185 4.372 4.556 0.002 0.000 0.295 217 H C 0.841 176.154 175.328 -0.025 0.000 1.151 217 H CA 1.246 57.298 56.048 0.008 0.000 1.151 217 H CB -2.239 27.530 29.762 0.013 0.000 1.343 217 H HN 0.746 nan 8.280 nan 0.000 0.382 218 N N -0.184 118.533 118.700 0.028 0.000 2.336 218 N HA 0.017 4.758 4.740 0.002 0.000 0.189 218 N C -0.004 175.392 175.510 -0.190 0.000 1.113 218 N CA 0.125 53.145 53.050 -0.049 0.000 0.858 218 N CB 0.418 38.885 38.487 -0.033 0.000 0.970 218 N HN 0.256 nan 8.380 nan 0.000 0.471 219 Q N -0.254 119.423 119.800 -0.205 0.000 2.534 219 Q HA 0.351 4.692 4.340 0.002 0.000 0.290 219 Q C -2.646 173.269 176.000 -0.142 0.000 0.991 219 Q CA -1.429 54.171 55.803 -0.338 0.000 0.783 219 Q CB 2.368 30.687 28.738 -0.698 0.000 1.470 219 Q HN -0.045 nan 8.270 nan 0.000 0.406 220 P HA 0.216 nan 4.420 nan 0.000 0.289 220 P C -0.025 177.323 177.300 0.079 0.000 1.299 220 P CA -0.064 63.043 63.100 0.012 0.000 0.766 220 P CB 1.356 33.084 31.700 0.046 0.000 1.226 221 E N -0.261 119.978 120.200 0.066 0.000 2.051 221 E HA -0.094 4.257 4.350 0.002 0.000 0.189 221 E C 2.106 178.787 176.600 0.134 0.000 0.979 221 E CA 1.476 57.927 56.400 0.084 0.000 0.803 221 E CB -0.388 29.338 29.700 0.045 0.000 0.761 221 E HN 0.487 nan 8.360 nan 0.000 0.451 222 S N 0.894 116.666 115.700 0.120 0.000 2.402 222 S HA -0.240 4.231 4.470 0.002 0.000 0.233 222 S C 1.676 176.376 174.600 0.168 0.000 1.030 222 S CA 0.918 59.187 58.200 0.115 0.000 1.003 222 S CB -0.815 62.439 63.200 0.091 0.000 0.813 222 S HN 0.444 nan 8.310 nan 0.000 0.477 223 W N 2.504 123.815 121.300 0.018 0.000 2.255 223 W HA -0.268 4.393 4.660 0.002 0.000 0.318 223 W C 1.735 178.283 176.519 0.048 0.000 1.277 223 W CA 1.518 58.878 57.345 0.024 0.000 1.286 223 W CB -0.713 28.763 29.460 0.026 0.000 1.132 223 W HN 0.292 nan 8.180 nan 0.000 0.504 224 I N 0.057 120.681 120.570 0.091 0.000 2.039 224 I HA -0.402 3.769 4.170 0.002 0.000 0.233 224 I C 2.597 178.684 176.117 -0.051 0.000 1.040 224 I CA 2.053 63.348 61.300 -0.009 0.000 1.308 224 I CB -1.419 36.639 38.000 0.097 0.000 1.035 224 I HN 0.060 nan 8.210 nan 0.000 0.392 225 A N 0.210 123.029 122.820 -0.002 0.000 2.042 225 A HA -0.269 4.052 4.320 0.002 0.000 0.222 225 A C 2.101 179.626 177.584 -0.099 0.000 1.167 225 A CA 2.034 54.051 52.037 -0.032 0.000 0.649 225 A CB -0.760 18.234 19.000 -0.011 0.000 0.809 225 A HN 0.583 nan 8.150 nan 0.000 0.457 226 E N -0.182 119.948 120.200 -0.118 0.000 2.017 226 E HA -0.160 4.191 4.350 0.002 0.000 0.193 226 E C 1.984 178.423 176.600 -0.268 0.000 0.997 226 E CA 1.281 57.594 56.400 -0.144 0.000 0.804 226 E CB -0.379 29.275 29.700 -0.076 0.000 0.757 226 E HN 0.653 nan 8.360 nan 0.000 0.448 227 L N 0.790 121.734 121.223 -0.465 0.000 1.990 227 L HA -0.248 4.093 4.340 0.002 0.000 0.213 227 L C 2.675 179.213 176.870 -0.554 0.000 1.072 227 L CA 0.810 55.287 54.840 -0.605 0.000 0.755 227 L CB -0.717 40.788 42.059 -0.922 0.000 0.889 227 L HN 0.201 nan 8.230 nan 0.000 0.432 228 L N 0.668 121.604 121.223 -0.478 0.000 1.963 228 L HA -0.271 4.070 4.340 0.002 0.000 0.220 228 L C 2.622 179.296 176.870 -0.327 0.000 1.076 228 L CA 2.397 57.014 54.840 -0.372 0.000 0.772 228 L CB -1.064 40.915 42.059 -0.134 0.000 0.892 228 L HN 0.189 nan 8.230 nan 0.000 0.435 229 A N -0.603 122.071 122.820 -0.242 0.000 1.978 229 A HA -0.102 4.219 4.320 0.002 0.000 0.220 229 A C 2.392 179.860 177.584 -0.192 0.000 1.170 229 A CA 1.945 53.865 52.037 -0.196 0.000 0.636 229 A CB -1.283 17.637 19.000 -0.134 0.000 0.810 229 A HN 0.744 nan 8.150 nan 0.000 0.448 230 A N -0.671 122.018 122.820 -0.217 0.000 2.125 230 A HA 0.041 4.362 4.320 0.002 0.000 0.219 230 A C 1.042 178.512 177.584 -0.191 0.000 1.156 230 A CA 1.036 52.960 52.037 -0.187 0.000 0.671 230 A CB -0.520 18.360 19.000 -0.200 0.000 0.794 230 A HN 0.552 nan 8.150 nan 0.000 0.459 231 K N 0.435 120.689 120.400 -0.242 0.000 4.418 231 K HA -0.176 4.145 4.320 0.002 0.000 0.285 231 K C -0.866 175.628 176.600 -0.178 0.000 0.874 231 K CA 0.994 57.151 56.287 -0.218 0.000 0.844 231 K CB -1.249 31.146 32.500 -0.175 0.000 1.691 231 K HN 0.666 nan 8.250 nan 0.000 0.433 232 D N 0.215 120.490 120.400 -0.208 0.000 2.633 232 D HA 0.062 4.703 4.640 0.002 0.000 0.198 232 D C 0.238 176.431 176.300 -0.179 0.000 1.273 232 D CA -0.619 53.288 54.000 -0.155 0.000 0.830 232 D CB 1.047 41.773 40.800 -0.124 0.000 1.771 232 D HN 0.146 nan 8.370 nan 0.000 0.547 233 R N 1.832 122.257 120.500 -0.124 0.000 2.066 233 R HA -0.028 4.313 4.340 0.002 0.000 0.232 233 R C 0.545 176.800 176.300 -0.074 0.000 1.131 233 R CA 1.304 57.341 56.100 -0.104 0.000 0.955 233 R CB -0.528 29.742 30.300 -0.049 0.000 0.851 233 R HN 0.540 nan 8.270 nan 0.000 0.432 234 T N 0.187 114.712 114.554 -0.049 0.000 3.859 234 T HA 0.258 4.609 4.350 0.002 0.000 0.251 234 T C 1.053 175.747 174.700 -0.010 0.000 1.079 234 T CA -0.026 62.064 62.100 -0.016 0.000 1.151 234 T CB 0.059 68.922 68.868 -0.009 0.000 1.173 234 T HN 0.284 nan 8.240 nan 0.000 0.885 235 L N -0.536 120.687 121.223 0.001 0.000 3.094 235 L HA 0.356 4.697 4.340 0.002 0.000 0.338 235 L C 0.930 177.888 176.870 0.146 0.000 1.018 235 L CA -0.080 54.787 54.840 0.045 0.000 1.520 235 L CB -0.178 41.854 42.059 -0.044 0.000 2.533 235 L HN 0.603 nan 8.230 nan 0.000 0.576 236 A N 0.910 123.751 122.820 0.034 0.000 2.286 236 A HA 0.752 5.073 4.320 0.002 0.000 0.286 236 A C 0.523 178.267 177.584 0.266 0.000 1.097 236 A CA 0.385 52.478 52.037 0.093 0.000 0.821 236 A CB 0.700 19.631 19.000 -0.115 0.000 1.076 236 A HN 0.254 nan 8.150 nan 0.000 0.490 237 A N 0.403 123.479 122.820 0.427 0.000 2.536 237 A HA 0.467 4.788 4.320 0.002 0.000 0.234 237 A C 0.984 178.679 177.584 0.185 0.000 1.076 237 A CA 0.380 52.594 52.037 0.296 0.000 0.769 237 A CB -0.534 18.652 19.000 0.309 0.000 1.020 237 A HN 2.278 nan 8.150 nan 0.000 0.508 238 A N 1.264 124.170 122.820 0.142 0.000 2.425 238 A HA 0.484 4.805 4.320 0.002 0.000 0.242 238 A C 0.926 178.562 177.584 0.087 0.000 1.077 238 A CA 0.395 52.493 52.037 0.102 0.000 0.781 238 A CB -0.529 18.522 19.000 0.084 0.000 1.020 238 A HN 1.010 nan 8.150 nan 0.000 0.494 239 T N 1.343 115.933 114.554 0.061 0.000 2.908 239 T HA 0.378 4.729 4.350 0.002 0.000 0.325 239 T C 0.715 175.409 174.700 -0.010 0.000 1.092 239 T CA 0.802 62.907 62.100 0.008 0.000 1.125 239 T CB 0.350 69.218 68.868 -0.000 0.000 1.016 239 T HN 1.093 nan 8.240 nan 0.000 0.550 240 A N 2.603 125.381 122.820 -0.070 0.000 2.264 240 A HA 0.458 4.779 4.320 0.002 0.000 0.304 240 A C 0.150 177.736 177.584 0.003 0.000 1.100 240 A CA -0.855 51.177 52.037 -0.008 0.000 0.839 240 A CB 0.365 19.342 19.000 -0.038 0.000 1.121 240 A HN 0.808 nan 8.150 nan 0.000 0.496 241 K N 1.504 121.966 120.400 0.103 0.000 2.402 241 K HA 0.227 4.548 4.320 0.002 0.000 0.285 241 K C 1.064 177.722 176.600 0.096 0.000 1.054 241 K CA 0.467 56.800 56.287 0.077 0.000 1.001 241 K CB 0.588 33.142 32.500 0.090 0.000 0.946 241 K HN 0.699 nan 8.250 nan 0.000 0.473 242 A N 4.275 127.090 122.820 -0.008 0.000 2.148 242 A HA -0.219 4.102 4.320 0.002 0.000 0.222 242 A C 1.134 178.678 177.584 -0.067 0.000 1.161 242 A CA 1.302 53.312 52.037 -0.044 0.000 0.662 242 A CB -0.505 18.437 19.000 -0.096 0.000 0.799 242 A HN 0.867 nan 8.150 nan 0.000 0.466 243 E N -0.767 119.414 120.200 -0.032 0.000 2.452 243 E HA 0.058 4.409 4.350 0.002 0.000 0.209 243 E C 0.937 177.470 176.600 -0.112 0.000 1.228 243 E CA 0.243 56.610 56.400 -0.055 0.000 0.968 243 E CB -0.508 29.212 29.700 0.033 0.000 0.947 243 E HN 0.631 nan 8.360 nan 0.000 0.564 244 G N 0.574 109.247 108.800 -0.211 0.000 4.417 244 G HA2 0.022 3.984 3.960 0.002 0.000 0.221 244 G HA3 0.022 3.984 3.960 0.002 0.000 0.221 244 G C -0.495 174.374 174.900 -0.051 0.000 1.003 244 G CA -0.659 44.313 45.100 -0.213 0.000 0.832 244 G HN 0.128 nan 8.290 nan 0.000 0.356 245 L N 1.709 122.934 121.223 0.004 0.000 2.281 245 L HA 0.707 5.048 4.340 0.002 0.000 0.285 245 L C -1.395 175.496 176.870 0.035 0.000 1.074 245 L CA -1.536 53.428 54.840 0.206 0.000 0.817 245 L CB -0.169 41.917 42.059 0.046 0.000 1.168 245 L HN 0.101 nan 8.230 nan 0.000 0.434 246 Y N 5.503 125.885 120.300 0.136 0.000 2.334 246 Y HA 0.378 4.929 4.550 0.002 0.000 0.336 246 Y C -0.193 175.778 175.900 0.118 0.000 0.960 246 Y CA -0.944 57.217 58.100 0.101 0.000 1.164 246 Y CB 1.600 40.099 38.460 0.065 0.000 1.155 246 Y HN 0.510 nan 8.280 nan 0.000 0.478 247 L N 6.179 127.478 121.223 0.126 0.000 2.462 247 L HA 0.142 4.483 4.340 0.002 0.000 0.283 247 L C 0.624 177.402 176.870 -0.154 0.000 1.166 247 L CA 0.149 54.830 54.840 -0.266 0.000 0.964 247 L CB -0.350 41.519 42.059 -0.317 0.000 1.294 247 L HN 0.635 nan 8.230 nan 0.000 0.449 248 V N 2.216 122.075 119.914 -0.093 0.000 2.871 248 V HA 0.540 4.661 4.120 0.002 0.000 0.256 248 V C 0.934 177.017 176.094 -0.018 0.000 1.082 248 V CA 0.653 62.945 62.300 -0.014 0.000 1.105 248 V CB -1.417 30.421 31.823 0.025 0.000 0.713 248 V HN 0.930 nan 8.190 nan 0.000 0.473 249 A N -0.806 121.977 122.820 -0.063 0.000 2.590 249 A HA 0.718 5.039 4.320 0.002 0.000 0.296 249 A C -1.140 176.428 177.584 -0.028 0.000 1.050 249 A CA -0.255 51.782 52.037 -0.000 0.000 0.697 249 A CB 1.450 20.473 19.000 0.039 0.000 1.277 249 A HN 0.384 nan 8.150 nan 0.000 0.411 250 V N 1.018 120.946 119.914 0.024 0.000 3.001 250 V HA 0.643 4.764 4.120 0.002 0.000 0.314 250 V C -0.868 175.178 176.094 -0.081 0.000 1.099 250 V CA -0.864 61.405 62.300 -0.052 0.000 0.989 250 V CB 2.171 33.974 31.823 -0.034 0.000 1.040 250 V HN 0.887 nan 8.190 nan 0.000 0.434 251 D N 0.403 120.647 120.400 -0.260 0.000 2.252 251 D HA 0.648 5.289 4.640 0.002 0.000 0.245 251 D C -1.529 174.492 176.300 -0.465 0.000 1.009 251 D CA 0.042 53.920 54.000 -0.203 0.000 0.870 251 D CB 2.353 43.093 40.800 -0.099 0.000 1.251 251 D HN 0.475 nan 8.370 nan 0.000 0.460 252 Y N -0.411 119.980 120.300 0.151 0.000 2.562 252 Y HA 0.295 4.846 4.550 0.002 0.000 0.345 252 Y C -2.133 173.915 175.900 0.246 0.000 1.045 252 Y CA -2.018 56.224 58.100 0.237 0.000 1.028 252 Y CB 1.330 40.001 38.460 0.350 0.000 1.297 252 Y HN 0.090 nan 8.280 nan 0.000 0.463 253 P HA 0.006 nan 4.420 nan 0.000 0.265 253 P C 0.315 177.738 177.300 0.205 0.000 1.193 253 P CA 0.339 63.611 63.100 0.287 0.000 0.765 253 P CB 0.776 32.618 31.700 0.237 0.000 0.823 254 D N 2.590 123.041 120.400 0.086 0.000 2.228 254 D HA -0.176 4.465 4.640 0.002 0.000 0.203 254 D C 1.851 178.145 176.300 -0.011 0.000 0.988 254 D CA 1.154 55.179 54.000 0.042 0.000 0.864 254 D CB 0.094 40.900 40.800 0.011 0.000 0.928 254 D HN 0.516 nan 8.370 nan 0.000 0.469 255 R N -0.047 120.396 120.500 -0.095 0.000 2.091 255 R HA -0.197 4.144 4.340 0.002 0.000 0.238 255 R C 2.080 178.271 176.300 -0.183 0.000 1.136 255 R CA 1.343 57.330 56.100 -0.187 0.000 0.959 255 R CB -1.087 29.026 30.300 -0.312 0.000 0.856 255 R HN 0.196 nan 8.270 nan 0.000 0.437 256 Y N 1.239 121.557 120.300 0.031 0.000 2.274 256 Y HA -0.089 4.462 4.550 0.002 0.000 0.290 256 Y C 0.086 175.920 175.900 -0.109 0.000 1.145 256 Y CA 1.111 59.190 58.100 -0.036 0.000 1.203 256 Y CB -0.697 37.768 38.460 0.008 0.000 0.984 256 Y HN 0.306 nan 8.280 nan 0.000 0.533 257 D N -0.119 120.319 120.400 0.062 0.000 4.201 257 D HA -0.195 4.446 4.640 0.002 0.000 0.238 257 D C -1.279 174.953 176.300 -0.115 0.000 1.070 257 D CA 0.363 54.346 54.000 -0.027 0.000 1.208 257 D CB -0.902 39.866 40.800 -0.053 0.000 0.825 257 D HN 0.229 nan 8.370 nan 0.000 0.404 258 L N 4.278 125.417 121.223 -0.141 0.000 2.346 258 L HA 0.649 4.990 4.340 0.002 0.000 0.274 258 L C -1.518 175.101 176.870 -0.419 0.000 1.007 258 L CA -1.989 52.647 54.840 -0.340 0.000 0.818 258 L CB 1.923 43.807 42.059 -0.292 0.000 1.284 258 L HN 0.292 nan 8.230 nan 0.000 0.424 259 P HA 0.021 nan 4.420 nan 0.000 0.264 259 P C -1.389 175.611 177.300 -0.500 0.000 1.193 259 P CA -0.022 62.692 63.100 -0.642 0.000 0.763 259 P CB 0.337 31.492 31.700 -0.910 0.000 0.810 260 K N 4.711 124.975 120.400 -0.226 0.000 2.473 260 K HA 0.376 4.697 4.320 0.002 0.000 0.246 260 K C -1.556 175.032 176.600 -0.020 0.000 1.011 260 K CA -1.333 54.905 56.287 -0.081 0.000 0.984 260 K CB 1.148 33.626 32.500 -0.037 0.000 1.250 260 K HN 0.479 nan 8.250 nan 0.000 0.454 261 P HA 0.476 nan 4.420 nan 0.000 0.321 261 P C -2.633 174.714 177.300 0.079 0.000 1.304 261 P CA -1.451 61.698 63.100 0.081 0.000 0.759 261 P CB -0.074 31.727 31.700 0.167 0.000 1.385 262 P HA 0.259 nan 4.420 nan 0.000 0.274 262 P C 0.573 177.905 177.300 0.053 0.000 1.246 262 P CA -0.199 62.931 63.100 0.051 0.000 0.795 262 P CB 0.347 32.072 31.700 0.041 0.000 1.006 263 M N -1.114 118.503 119.600 0.029 0.000 2.564 263 M HA 0.291 4.772 4.480 0.002 0.000 0.254 263 M C 1.318 177.601 176.300 -0.028 0.000 1.299 263 M CA 0.663 55.974 55.300 0.019 0.000 1.143 263 M CB -0.579 32.037 32.600 0.026 0.000 1.427 263 M HN 0.413 nan 8.290 nan 0.000 0.538 264 G N 2.532 111.300 108.800 -0.052 0.000 2.690 264 G HA2 -0.298 3.663 3.960 0.002 0.000 0.334 264 G HA3 -0.298 3.663 3.960 0.002 0.000 0.334 264 G C -2.152 172.628 174.900 -0.200 0.000 1.250 264 G CA 0.533 45.557 45.100 -0.127 0.000 0.994 264 G HN 0.471 nan 8.290 nan 0.000 0.549 265 P HA 0.310 nan 4.420 nan 0.000 0.272 265 P C 1.282 178.369 177.300 -0.355 0.000 1.254 265 P CA 0.651 63.552 63.100 -0.331 0.000 0.795 265 P CB 0.530 31.897 31.700 -0.555 0.000 1.022 266 L N -1.658 119.360 121.223 -0.340 0.000 6.223 266 L HA -0.324 4.017 4.340 0.002 0.000 0.053 266 L C 2.134 178.777 176.870 -0.378 0.000 2.244 266 L CA 1.817 56.336 54.840 -0.534 0.000 1.647 266 L CB -2.924 38.561 42.059 -0.958 0.000 2.769 266 L HN 0.377 nan 8.230 nan 0.000 1.016 267 F N -0.046 119.830 119.950 -0.124 0.000 2.206 267 F HA 0.125 4.652 4.527 0.001 0.000 0.298 267 F C 1.799 177.527 175.800 -0.119 0.000 1.090 267 F CA -0.145 57.791 58.000 -0.107 0.000 1.323 267 F CB -0.600 38.334 39.000 -0.109 0.000 1.028 267 F HN 0.154 nan 8.300 nan 0.000 0.492 268 L N 1.195 122.379 121.223 -0.066 0.000 2.769 268 L HA -0.098 4.244 4.340 0.002 0.000 0.293 268 L C 0.858 177.696 176.870 -0.054 0.000 1.224 268 L CA -0.210 54.551 54.840 -0.131 0.000 0.906 268 L CB -0.578 41.339 42.059 -0.237 0.000 1.193 268 L HN 0.199 nan 8.230 nan 0.000 0.488 269 A N 4.264 127.076 122.820 -0.014 0.000 2.327 269 A HA 0.232 4.553 4.320 0.002 0.000 0.255 269 A C 0.210 177.802 177.584 0.014 0.000 1.099 269 A CA -0.605 51.443 52.037 0.018 0.000 0.801 269 A CB 0.273 19.299 19.000 0.044 0.000 1.062 269 A HN 0.733 nan 8.150 nan 0.000 0.496 270 D N 0.000 120.414 120.400 0.024 0.000 6.856 270 D HA 0.000 4.641 4.640 0.002 0.000 0.175 270 D CA 0.000 54.016 54.000 0.026 0.000 0.868 270 D CB 0.000 40.814 40.800 0.024 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683