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 3mnz_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DYSVHWVKQV PXXGLKWMGW DATA SEQUENCE ITETGEPTYA DDFKGRFAFS LESSASTAYL ELKNEDTATY FcALGWXXXX DATA SEQUENCE LHWGLGTTLT VSSASTKGPS VFPLAPXXXX XXXXGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KRVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.968 176.000 -0.053 0.000 1.003 1 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 2 I N 2.642 123.125 120.570 -0.144 0.000 2.496 2 I HA 0.175 4.386 4.170 0.067 0.000 0.285 2 I C -0.377 175.564 176.117 -0.294 0.000 1.080 2 I CA 0.262 61.435 61.300 -0.212 0.000 1.404 2 I CB 0.796 38.522 38.000 -0.456 0.000 1.403 2 I HN 0.254 nan 8.210 nan 0.000 0.539 3 Q N 6.737 126.494 119.800 -0.072 0.000 2.331 3 Q HA 0.613 4.993 4.340 0.067 0.000 0.272 3 Q C -1.442 174.639 176.000 0.134 0.000 1.062 3 Q CA -0.800 55.030 55.803 0.044 0.000 0.806 3 Q CB 3.284 32.057 28.738 0.058 0.000 1.312 3 Q HN 0.530 nan 8.270 nan 0.000 0.431 4 L N 2.250 123.598 121.223 0.208 0.000 2.372 4 L HA 0.547 4.927 4.340 0.067 0.000 0.274 4 L C -0.914 176.036 176.870 0.132 0.000 0.988 4 L CA -0.911 54.029 54.840 0.167 0.000 0.833 4 L CB 1.879 44.046 42.059 0.180 0.000 1.236 4 L HN 0.295 nan 8.230 nan 0.000 0.410 5 V N 3.408 123.375 119.914 0.087 0.000 2.347 5 V HA 0.348 4.508 4.120 0.067 0.000 0.280 5 V C -0.013 176.124 176.094 0.071 0.000 1.021 5 V CA -0.555 61.790 62.300 0.076 0.000 0.847 5 V CB 1.408 33.261 31.823 0.051 0.000 0.990 5 V HN 0.740 nan 8.190 nan 0.000 0.444 6 Q N 2.087 121.943 119.800 0.092 0.000 2.205 6 Q HA 0.534 4.915 4.340 0.067 0.000 0.249 6 Q C 0.284 176.340 176.000 0.093 0.000 0.948 6 Q CA -0.577 55.291 55.803 0.108 0.000 0.895 6 Q CB 1.925 30.747 28.738 0.140 0.000 1.249 6 Q HN 0.865 nan 8.270 nan 0.000 0.458 7 S N -0.121 115.641 115.700 0.104 0.000 2.608 7 S HA 0.433 4.943 4.470 0.067 0.000 0.261 7 S C 0.504 175.152 174.600 0.080 0.000 1.314 7 S CA -0.587 57.666 58.200 0.088 0.000 0.992 7 S CB 0.642 63.902 63.200 0.100 0.000 0.935 7 S HN 0.709 nan 8.310 nan 0.000 0.564 8 G N 0.395 109.234 108.800 0.065 0.000 2.588 8 G HA2 0.500 4.500 3.960 0.067 0.000 0.278 8 G HA3 0.500 4.500 3.960 0.067 0.000 0.278 8 G C -2.579 172.355 174.900 0.057 0.000 1.307 8 G CA -1.580 43.552 45.100 0.054 0.000 1.016 8 G HN 0.646 nan 8.290 nan 0.000 0.503 9 P HA 0.161 nan 4.420 nan 0.000 0.269 9 P C -0.709 176.626 177.300 0.059 0.000 1.209 9 P CA 0.250 63.382 63.100 0.053 0.000 0.776 9 P CB 1.023 32.743 31.700 0.033 0.000 0.876 10 E N 2.052 122.299 120.200 0.077 0.000 2.222 10 E HA 0.482 4.872 4.350 0.067 0.000 0.267 10 E C -0.549 176.114 176.600 0.106 0.000 0.884 10 E CA -0.760 55.689 56.400 0.080 0.000 0.764 10 E CB 1.965 31.709 29.700 0.073 0.000 1.169 10 E HN 0.405 nan 8.360 nan 0.000 0.413 11 L N 2.663 123.956 121.223 0.118 0.000 2.349 11 L HA 0.506 4.886 4.340 0.067 0.000 0.278 11 L C -0.131 176.838 176.870 0.166 0.000 0.996 11 L CA -0.735 54.218 54.840 0.189 0.000 0.825 11 L CB 1.144 43.338 42.059 0.226 0.000 1.243 11 L HN 0.095 nan 8.230 nan 0.000 0.412 12 K N 2.852 123.347 120.400 0.159 0.000 2.477 12 K HA 0.569 4.929 4.320 0.067 0.000 0.255 12 K C -1.080 175.553 176.600 0.056 0.000 0.952 12 K CA -0.895 55.443 56.287 0.086 0.000 0.826 12 K CB 3.166 35.696 32.500 0.050 0.000 1.331 12 K HN 0.420 nan 8.250 nan 0.000 0.437 13 K N 1.558 121.966 120.400 0.014 0.000 2.095 13 K HA 0.416 4.777 4.320 0.067 0.000 0.252 13 K C -2.419 174.166 176.600 -0.025 0.000 0.977 13 K CA -1.934 54.339 56.287 -0.022 0.000 0.900 13 K CB 0.565 33.043 32.500 -0.037 0.000 1.060 13 K HN 0.190 nan 8.250 nan 0.000 0.449 14 P HA -0.087 nan 4.420 nan 0.000 0.264 14 P C 0.581 177.857 177.300 -0.040 0.000 1.183 14 P CA 0.950 64.029 63.100 -0.034 0.000 0.763 14 P CB 0.404 32.082 31.700 -0.038 0.000 0.807 15 G N 1.293 110.065 108.800 -0.046 0.000 2.217 15 G HA2 -0.230 3.770 3.960 0.067 0.000 0.246 15 G HA3 -0.230 3.770 3.960 0.067 0.000 0.246 15 G C 0.198 175.062 174.900 -0.060 0.000 0.990 15 G CA -0.173 44.895 45.100 -0.054 0.000 0.627 15 G HN 0.552 nan 8.290 nan 0.000 0.522 16 E N 0.347 120.515 120.200 -0.053 0.000 2.376 16 E HA 0.522 4.912 4.350 0.067 0.000 0.254 16 E C -0.097 176.458 176.600 -0.076 0.000 1.213 16 E CA 0.144 56.513 56.400 -0.053 0.000 0.945 16 E CB 0.555 30.235 29.700 -0.033 0.000 1.057 16 E HN 0.126 nan 8.360 nan 0.000 0.479 17 T N 0.691 115.200 114.554 -0.076 0.000 2.859 17 T HA 0.374 4.764 4.350 0.067 0.000 0.281 17 T C -0.977 173.674 174.700 -0.081 0.000 1.005 17 T CA -0.556 61.485 62.100 -0.099 0.000 1.025 17 T CB 1.459 70.267 68.868 -0.100 0.000 0.977 17 T HN 0.149 nan 8.240 nan 0.000 0.458 18 V N 3.051 122.904 119.914 -0.102 0.000 2.628 18 V HA 0.726 4.886 4.120 0.067 0.000 0.306 18 V C -0.897 175.142 176.094 -0.092 0.000 1.045 18 V CA -0.820 61.432 62.300 -0.079 0.000 0.905 18 V CB 1.799 33.577 31.823 -0.076 0.000 0.997 18 V HN 0.812 nan 8.190 nan 0.000 0.436 19 K N 6.169 126.540 120.400 -0.048 0.000 2.502 19 K HA 0.629 4.989 4.320 0.067 0.000 0.254 19 K C -1.495 175.134 176.600 0.048 0.000 0.947 19 K CA -0.540 55.735 56.287 -0.019 0.000 0.834 19 K CB 1.408 33.894 32.500 -0.022 0.000 1.112 19 K HN 0.713 nan 8.250 nan 0.000 0.427 20 I N 3.382 123.980 120.570 0.046 0.000 2.404 20 I HA 0.222 4.432 4.170 0.067 0.000 0.293 20 I C -0.091 176.153 176.117 0.211 0.000 0.992 20 I CA -0.665 60.694 61.300 0.099 0.000 1.149 20 I CB 2.018 40.038 38.000 0.033 0.000 1.315 20 I HN 0.638 nan 8.210 nan 0.000 0.446 21 S N 4.716 120.542 115.700 0.211 0.000 2.549 21 S HA 0.575 5.085 4.470 0.067 0.000 0.297 21 S C -0.706 173.964 174.600 0.116 0.000 1.115 21 S CA -0.704 57.546 58.200 0.085 0.000 1.059 21 S CB 1.884 65.107 63.200 0.039 0.000 1.046 21 S HN 0.747 nan 8.310 nan 0.000 0.506 22 c N 3.506 122.122 118.600 0.026 0.000 2.455 22 c HA 0.604 5.215 4.570 0.067 0.000 0.321 22 c C -0.460 173.599 174.090 -0.051 0.000 1.102 22 c CA -0.587 55.763 56.329 0.035 0.000 1.413 22 c CB -0.468 42.041 42.510 -0.003 0.000 1.952 22 c HN 1.068 nan 8.230 nan 0.000 0.428 23 K N 4.531 124.906 120.400 -0.042 0.000 2.253 23 K HA 0.702 5.062 4.320 0.067 0.000 0.277 23 K C -0.051 176.531 176.600 -0.030 0.000 1.053 23 K CA -0.056 56.180 56.287 -0.085 0.000 0.892 23 K CB 1.071 33.527 32.500 -0.073 0.000 1.102 23 K HN 0.837 nan 8.250 nan 0.000 0.469 24 A N 2.822 125.609 122.820 -0.055 0.000 2.303 24 A HA 0.624 4.984 4.320 0.067 0.000 0.317 24 A C -0.736 176.803 177.584 -0.076 0.000 1.149 24 A CA -0.498 51.568 52.037 0.047 0.000 0.822 24 A CB 0.949 20.110 19.000 0.269 0.000 1.131 24 A HN 0.813 nan 8.150 nan 0.000 0.493 25 S N -0.168 115.519 115.700 -0.022 0.000 2.596 25 S HA 0.738 5.248 4.470 0.067 0.000 0.270 25 S C 0.344 174.952 174.600 0.014 0.000 1.155 25 S CA 0.151 58.307 58.200 -0.074 0.000 0.827 25 S CB 1.133 64.310 63.200 -0.038 0.000 1.130 25 S HN 2.611 nan 8.310 nan 0.000 0.467 26 G N -0.069 108.727 108.800 -0.007 0.000 2.175 26 G HA2 -0.069 3.931 3.960 0.067 0.000 0.244 26 G HA3 -0.069 3.931 3.960 0.067 0.000 0.244 26 G C -0.287 174.717 174.900 0.174 0.000 0.982 26 G CA 0.871 46.013 45.100 0.070 0.000 0.641 26 G HN 2.160 nan 8.290 nan 0.000 0.527 27 Y N -2.410 117.901 120.300 0.019 0.000 2.750 27 Y HA 0.683 5.263 4.550 0.049 0.000 0.335 27 Y C -0.094 175.878 175.900 0.121 0.000 1.252 27 Y CA -0.873 57.263 58.100 0.060 0.000 1.064 27 Y CB 0.220 38.700 38.460 0.032 0.000 1.321 27 Y HN 0.172 nan 8.280 nan 0.000 0.451 28 T N 3.423 118.103 114.554 0.210 0.000 2.743 28 T HA 0.074 4.464 4.350 0.067 0.000 0.290 28 T C 0.556 175.299 174.700 0.072 0.000 0.908 28 T CA -0.046 62.102 62.100 0.081 0.000 1.092 28 T CB -0.269 68.655 68.868 0.093 0.000 0.882 28 T HN 0.626 nan 8.240 nan 0.000 0.531 29 F N 3.957 123.745 119.950 -0.269 0.000 2.120 29 F HA -0.211 4.352 4.527 0.060 0.000 0.300 29 F C 2.477 178.293 175.800 0.027 0.000 1.095 29 F CA 2.049 59.933 58.000 -0.193 0.000 1.249 29 F CB -0.488 38.393 39.000 -0.198 0.000 0.995 29 F HN 0.588 nan 8.300 nan 0.000 0.480 30 T N -3.486 111.055 114.554 -0.023 0.000 3.148 30 T HA 0.009 4.399 4.350 0.067 0.000 0.253 30 T C 1.237 175.827 174.700 -0.183 0.000 1.134 30 T CA 0.732 62.764 62.100 -0.113 0.000 1.051 30 T CB -0.327 68.552 68.868 0.017 0.000 0.959 30 T HN 0.173 nan 8.240 nan 0.000 0.525 31 D N 0.138 120.372 120.400 -0.277 0.000 2.327 31 D HA 0.164 4.844 4.640 0.067 0.000 0.205 31 D C -0.548 175.278 176.300 -0.791 0.000 0.989 31 D CA 0.563 54.200 54.000 -0.604 0.000 0.873 31 D CB 0.239 40.492 40.800 -0.913 0.000 0.955 31 D HN 0.499 nan 8.370 nan 0.000 0.515 32 Y N -0.199 120.077 120.300 -0.040 0.000 2.477 32 Y HA 0.393 4.984 4.550 0.069 0.000 0.347 32 Y C 0.389 176.224 175.900 -0.108 0.000 0.981 32 Y CA -1.113 56.935 58.100 -0.087 0.000 1.033 32 Y CB 1.534 39.902 38.460 -0.155 0.000 1.245 32 Y HN -0.402 nan 8.280 nan 0.000 0.455 33 S N 1.209 116.962 115.700 0.089 0.000 2.576 33 S HA 0.404 4.914 4.470 0.067 0.000 0.276 33 S C -0.373 174.261 174.600 0.057 0.000 1.339 33 S CA -0.677 57.586 58.200 0.105 0.000 1.039 33 S CB 0.711 63.994 63.200 0.137 0.000 0.902 33 S HN 0.367 nan 8.310 nan 0.000 0.516 34 V N 4.083 123.987 119.914 -0.017 0.000 2.394 34 V HA 0.317 4.477 4.120 0.067 0.000 0.282 34 V C 0.073 176.026 176.094 -0.235 0.000 1.031 34 V CA -0.558 61.657 62.300 -0.141 0.000 0.881 34 V CB 0.840 32.529 31.823 -0.223 0.000 0.982 34 V HN 0.821 nan 8.190 nan 0.000 0.451 35 H N 2.455 121.298 119.070 -0.378 0.000 2.567 35 H HA 0.406 5.002 4.556 0.066 0.000 0.345 35 H C -1.414 173.510 175.328 -0.673 0.000 1.169 35 H CA -0.513 55.333 56.048 -0.336 0.000 1.227 35 H CB 1.996 31.714 29.762 -0.074 0.000 1.607 35 H HN 0.582 nan 8.280 nan 0.000 0.534 36 W N 1.020 122.099 121.300 -0.368 0.000 2.702 36 W HA 0.468 5.173 4.660 0.075 0.000 0.331 36 W C -0.996 175.400 176.519 -0.205 0.000 1.049 36 W CA -0.527 56.638 57.345 -0.299 0.000 1.230 36 W CB 1.682 30.861 29.460 -0.469 0.000 1.408 36 W HN 0.146 nan 8.180 nan 0.000 0.492 37 V N 3.067 123.137 119.914 0.261 0.000 2.709 37 V HA 0.418 4.578 4.120 0.067 0.000 0.308 37 V C -0.442 175.869 176.094 0.362 0.000 1.062 37 V CA -1.552 60.921 62.300 0.289 0.000 0.901 37 V CB 1.799 33.851 31.823 0.381 0.000 1.003 37 V HN 0.433 nan 8.190 nan 0.000 0.425 38 K N 3.496 124.024 120.400 0.213 0.000 2.159 38 K HA 0.628 4.988 4.320 0.067 0.000 0.266 38 K C -0.826 175.849 176.600 0.124 0.000 0.975 38 K CA -0.527 55.777 56.287 0.029 0.000 0.865 38 K CB 1.588 34.132 32.500 0.074 0.000 1.087 38 K HN 0.791 nan 8.250 nan 0.000 0.446 39 Q N 3.650 123.469 119.800 0.033 0.000 2.290 39 Q HA 0.300 4.680 4.340 0.067 0.000 0.269 39 Q C -1.737 174.289 176.000 0.042 0.000 1.016 39 Q CA -0.825 55.055 55.803 0.128 0.000 0.754 39 Q CB 2.019 30.932 28.738 0.291 0.000 1.247 39 Q HN 0.418 nan 8.270 nan 0.000 0.451 40 V N 5.892 125.847 119.914 0.069 0.000 2.407 40 V HA 0.362 4.522 4.120 0.067 0.000 0.278 40 V C -1.712 174.427 176.094 0.075 0.000 1.037 40 V CA -1.262 61.077 62.300 0.066 0.000 0.900 40 V CB 0.884 32.754 31.823 0.079 0.000 0.983 40 V HN 0.854 nan 8.190 nan 0.000 0.459 45 L N 0.261 121.567 121.223 0.138 0.000 2.309 45 L HA 0.725 5.105 4.340 0.067 0.000 0.282 45 L C -0.112 176.905 176.870 0.245 0.000 1.036 45 L CA -0.851 54.112 54.840 0.206 0.000 0.806 45 L CB 2.017 44.207 42.059 0.219 0.000 1.220 45 L HN 0.537 nan 8.230 nan 0.000 0.429 46 K N 2.218 122.792 120.400 0.290 0.000 2.463 46 K HA 0.243 4.603 4.320 0.067 0.000 0.255 46 K C -1.385 175.431 176.600 0.360 0.000 0.942 46 K CA -0.446 56.046 56.287 0.342 0.000 0.814 46 K CB 1.056 33.784 32.500 0.380 0.000 1.122 46 K HN 0.414 nan 8.250 nan 0.000 0.425 47 W N 6.828 128.249 121.300 0.203 0.000 2.303 47 W HA 0.142 4.840 4.660 0.064 0.000 0.318 47 W C 0.162 176.748 176.519 0.111 0.000 1.362 47 W CA 0.061 57.505 57.345 0.166 0.000 1.234 47 W CB 0.557 30.128 29.460 0.185 0.000 1.248 47 W HN 0.742 nan 8.180 nan 0.000 0.546 48 M N 4.908 124.180 119.600 -0.547 0.000 2.516 48 M HA 0.318 4.838 4.480 0.067 0.000 0.259 48 M C 1.069 177.015 176.300 -0.591 0.000 1.146 48 M CA 1.006 55.843 55.300 -0.771 0.000 1.122 48 M CB 0.113 32.233 32.600 -0.800 0.000 1.341 48 M HN 0.621 nan 8.290 nan 0.000 0.478 49 G N 0.099 108.068 108.800 -1.386 0.000 2.340 49 G HA2 0.102 4.102 3.960 0.067 0.000 0.282 49 G HA3 0.102 4.102 3.960 0.067 0.000 0.282 49 G C -2.474 172.062 174.900 -0.607 0.000 1.312 49 G CA -0.638 43.764 45.100 -1.163 0.000 0.942 49 G HN 0.359 nan 8.290 nan 0.000 0.495 50 W N -0.805 120.275 121.300 -0.367 0.000 3.062 50 W HA 0.850 5.548 4.660 0.064 0.000 0.336 50 W C -0.877 175.539 176.519 -0.172 0.000 1.224 50 W CA -1.036 56.031 57.345 -0.464 0.000 1.159 50 W CB 0.859 29.893 29.460 -0.711 0.000 1.454 50 W HN 0.895 nan 8.180 nan 0.000 0.569 51 I N 0.844 121.357 120.570 -0.095 0.000 4.630 51 I HA 0.531 4.741 4.170 0.067 0.000 0.188 51 I C 1.100 177.219 176.117 0.003 0.000 0.920 51 I CA 0.130 61.348 61.300 -0.136 0.000 1.706 51 I CB 1.807 39.844 38.000 0.062 0.000 1.234 51 I HN 0.585 nan 8.210 nan 0.000 0.390 52 T N -3.797 110.752 114.554 -0.009 0.000 3.252 52 T HA 0.222 4.612 4.350 0.067 0.000 0.295 52 T C 0.851 175.523 174.700 -0.048 0.000 0.897 52 T CA 0.004 62.028 62.100 -0.126 0.000 0.905 52 T CB -0.017 68.553 68.868 -0.498 0.000 1.202 52 T HN 0.597 nan 8.240 nan 0.000 0.592 53 E N 1.910 122.103 120.200 -0.011 0.000 2.162 53 E HA -0.035 4.355 4.350 0.067 0.000 0.193 53 E C 1.991 178.607 176.600 0.028 0.000 0.953 53 E CA 1.357 57.761 56.400 0.008 0.000 0.849 53 E CB 0.309 30.008 29.700 -0.003 0.000 0.810 53 E HN 0.558 nan 8.360 nan 0.000 0.470 54 T N -3.901 110.668 114.554 0.026 0.000 3.015 54 T HA 0.306 4.696 4.350 0.067 0.000 0.250 54 T C 1.504 176.216 174.700 0.021 0.000 1.057 54 T CA 0.664 62.777 62.100 0.021 0.000 1.066 54 T CB 0.790 69.666 68.868 0.013 0.000 0.959 54 T HN 0.307 nan 8.240 nan 0.000 0.488 55 G N 1.533 110.346 108.800 0.022 0.000 2.176 55 G HA2 -0.269 3.731 3.960 0.067 0.000 0.253 55 G HA3 -0.269 3.731 3.960 0.067 0.000 0.253 55 G C -0.135 174.756 174.900 -0.014 0.000 0.979 55 G CA 0.225 45.346 45.100 0.035 0.000 0.641 55 G HN 0.883 nan 8.290 nan 0.000 0.530 56 E N 2.100 122.257 120.200 -0.071 0.000 2.299 56 E HA 0.393 4.784 4.350 0.067 0.000 0.272 56 E C -2.061 174.364 176.600 -0.291 0.000 1.043 56 E CA -1.547 54.768 56.400 -0.142 0.000 0.895 56 E CB 1.005 30.621 29.700 -0.140 0.000 1.011 56 E HN 0.278 nan 8.360 nan 0.000 0.432 57 P HA 0.230 nan 4.420 nan 0.000 0.287 57 P C -1.191 175.685 177.300 -0.706 0.000 1.270 57 P CA -0.615 62.199 63.100 -0.476 0.000 0.844 57 P CB 1.688 33.112 31.700 -0.461 0.000 1.068 58 T N 2.307 116.335 114.554 -0.877 0.000 2.841 58 T HA 0.456 4.846 4.350 0.067 0.000 0.285 58 T C -0.916 173.460 174.700 -0.539 0.000 0.991 58 T CA -0.095 61.625 62.100 -0.633 0.000 0.966 58 T CB 0.276 68.822 68.868 -0.537 0.000 0.962 58 T HN 0.149 nan 8.240 nan 0.000 0.438 59 Y N 1.386 121.648 120.300 -0.062 0.000 2.360 59 Y HA 0.641 5.231 4.550 0.067 0.000 0.337 59 Y C 0.707 176.668 175.900 0.102 0.000 1.039 59 Y CA -1.195 56.872 58.100 -0.056 0.000 1.109 59 Y CB 0.985 39.361 38.460 -0.139 0.000 1.201 59 Y HN 0.799 nan 8.280 nan 0.000 0.458 60 A N 1.872 124.863 122.820 0.285 0.000 2.466 60 A HA 0.060 4.420 4.320 0.067 0.000 0.238 60 A C 1.022 178.807 177.584 0.335 0.000 1.074 60 A CA -0.258 52.035 52.037 0.425 0.000 0.774 60 A CB 0.163 19.489 19.000 0.544 0.000 1.015 60 A HN 0.891 nan 8.150 nan 0.000 0.498 61 D N 0.484 121.045 120.400 0.269 0.000 2.172 61 D HA -0.144 4.537 4.640 0.067 0.000 0.196 61 D C 0.717 177.048 176.300 0.052 0.000 0.999 61 D CA 1.834 55.925 54.000 0.150 0.000 0.856 61 D CB -0.069 40.808 40.800 0.127 0.000 0.934 61 D HN 0.599 nan 8.370 nan 0.000 0.453 62 D N -1.021 119.373 120.400 -0.009 0.000 2.363 62 D HA -0.029 4.651 4.640 0.067 0.000 0.226 62 D C 0.251 176.120 176.300 -0.719 0.000 1.020 62 D CA 0.227 54.025 54.000 -0.336 0.000 0.892 62 D CB -0.013 40.512 40.800 -0.459 0.000 0.900 62 D HN 0.260 nan 8.370 nan 0.000 0.531 63 F N -0.167 119.696 119.950 -0.145 0.000 2.818 63 F HA 0.295 4.864 4.527 0.070 0.000 0.369 63 F C 1.583 177.262 175.800 -0.202 0.000 1.327 63 F CA -0.460 57.288 58.000 -0.418 0.000 1.211 63 F CB 0.660 39.270 39.000 -0.651 0.000 1.036 63 F HN -0.312 nan 8.300 nan 0.000 0.510 64 K N -0.245 120.160 120.400 0.008 0.000 2.323 64 K HA 0.177 4.537 4.320 0.067 0.000 0.197 64 K C 2.041 178.557 176.600 -0.141 0.000 1.043 64 K CA 0.737 56.983 56.287 -0.070 0.000 0.997 64 K CB 0.314 32.815 32.500 0.002 0.000 0.807 64 K HN 0.494 nan 8.250 nan 0.000 0.497 65 G N 0.340 109.118 108.800 -0.037 0.000 2.662 65 G HA2 -0.059 3.941 3.960 0.067 0.000 0.207 65 G HA3 -0.059 3.941 3.960 0.067 0.000 0.207 65 G C 1.284 176.104 174.900 -0.134 0.000 1.154 65 G CA -0.170 44.879 45.100 -0.086 0.000 0.837 65 G HN 0.053 nan 8.290 nan 0.000 0.580 66 R N -0.566 119.876 120.500 -0.098 0.000 2.317 66 R HA 0.277 4.657 4.340 0.067 0.000 0.208 66 R C -0.541 175.410 176.300 -0.582 0.000 0.914 66 R CA -0.137 55.755 56.100 -0.346 0.000 1.060 66 R CB 0.107 30.130 30.300 -0.462 0.000 1.015 66 R HN 0.293 nan 8.270 nan 0.000 0.498 67 F N 0.361 120.123 119.950 -0.313 0.000 2.469 67 F HA 0.570 5.136 4.527 0.065 0.000 0.332 67 F C 0.101 175.561 175.800 -0.567 0.000 1.103 67 F CA -1.153 56.632 58.000 -0.359 0.000 0.979 67 F CB 1.799 40.649 39.000 -0.250 0.000 1.137 67 F HN -0.189 nan 8.300 nan 0.000 0.463 68 A N 3.297 126.001 122.820 -0.194 0.000 2.375 68 A HA 0.781 5.141 4.320 0.067 0.000 0.295 68 A C -1.657 175.966 177.584 0.065 0.000 1.066 68 A CA -0.515 51.455 52.037 -0.111 0.000 0.722 68 A CB 0.503 19.450 19.000 -0.090 0.000 1.206 68 A HN 0.474 nan 8.150 nan 0.000 0.435 69 F N 1.751 121.807 119.950 0.176 0.000 2.404 69 F HA 0.742 5.312 4.527 0.072 0.000 0.339 69 F C 1.013 176.872 175.800 0.097 0.000 1.105 69 F CA -0.787 57.240 58.000 0.045 0.000 1.087 69 F CB 1.831 40.839 39.000 0.013 0.000 1.143 69 F HN 0.668 nan 8.300 nan 0.000 0.491 70 S N 2.534 118.450 115.700 0.361 0.000 2.720 70 S HA 0.927 5.437 4.470 0.067 0.000 0.287 70 S C -1.335 173.504 174.600 0.399 0.000 1.168 70 S CA -0.993 57.386 58.200 0.299 0.000 0.832 70 S CB 2.043 65.362 63.200 0.198 0.000 1.166 70 S HN 0.482 nan 8.310 nan 0.000 0.493 71 L N 0.402 121.836 121.223 0.351 0.000 2.371 71 L HA 0.637 5.017 4.340 0.067 0.000 0.262 71 L C -0.646 176.436 176.870 0.354 0.000 1.006 71 L CA -0.505 54.563 54.840 0.380 0.000 0.818 71 L CB 2.207 44.466 42.059 0.333 0.000 1.354 71 L HN 0.909 nan 8.230 nan 0.000 0.415 72 E N 0.510 120.909 120.200 0.332 0.000 2.489 72 E HA 0.248 4.638 4.350 0.067 0.000 0.232 72 E C -0.078 176.546 176.600 0.040 0.000 0.990 72 E CA -0.144 56.380 56.400 0.207 0.000 0.768 72 E CB 1.159 31.037 29.700 0.296 0.000 1.270 72 E HN 0.649 nan 8.360 nan 0.000 0.423 73 S N 1.011 116.760 115.700 0.082 0.000 2.382 73 S HA -0.182 4.328 4.470 0.067 0.000 0.228 73 S C 1.882 176.445 174.600 -0.061 0.000 1.027 73 S CA 1.557 59.802 58.200 0.075 0.000 0.991 73 S CB -0.050 63.263 63.200 0.189 0.000 0.823 73 S HN 0.662 nan 8.310 nan 0.000 0.469 74 S N 1.744 117.427 115.700 -0.028 0.000 2.447 74 S HA 0.107 4.617 4.470 0.067 0.000 0.233 74 S C 1.579 176.119 174.600 -0.099 0.000 1.006 74 S CA 0.706 58.879 58.200 -0.044 0.000 0.957 74 S CB -0.300 62.891 63.200 -0.015 0.000 0.773 74 S HN 0.500 nan 8.310 nan 0.000 0.507 75 A N 0.547 123.285 122.820 -0.136 0.000 2.345 75 A HA 0.607 4.967 4.320 0.067 0.000 0.225 75 A C 1.005 178.379 177.584 -0.349 0.000 1.243 75 A CA 0.183 52.117 52.037 -0.171 0.000 0.875 75 A CB -0.521 18.424 19.000 -0.091 0.000 0.929 75 A HN 0.526 nan 8.150 nan 0.000 0.502 76 S N 0.146 115.492 115.700 -0.589 0.000 3.631 76 S HA -0.131 4.379 4.470 0.067 0.000 0.366 76 S C 0.136 173.988 174.600 -1.246 0.000 0.993 76 S CA 1.136 58.584 58.200 -1.254 0.000 1.167 76 S CB -1.761 61.042 63.200 -0.662 0.000 0.909 76 S HN 0.738 nan 8.310 nan 0.000 0.478 77 T N 1.346 115.356 114.554 -0.908 0.000 2.848 77 T HA 0.715 5.105 4.350 0.067 0.000 0.285 77 T C 0.011 174.554 174.700 -0.263 0.000 0.995 77 T CA 0.059 61.861 62.100 -0.497 0.000 0.970 77 T CB 1.887 70.507 68.868 -0.414 0.000 0.976 77 T HN 0.526 nan 8.240 nan 0.000 0.441 78 A N 2.781 125.563 122.820 -0.064 0.000 2.325 78 A HA 0.847 5.207 4.320 0.067 0.000 0.333 78 A C -1.531 176.066 177.584 0.022 0.000 1.155 78 A CA -0.602 51.544 52.037 0.181 0.000 0.814 78 A CB 0.630 19.849 19.000 0.366 0.000 1.206 78 A HN 0.803 nan 8.150 nan 0.000 0.482 79 Y N 0.252 120.785 120.300 0.388 0.000 2.446 79 Y HA 0.578 5.173 4.550 0.074 0.000 0.345 79 Y C -0.353 175.520 175.900 -0.045 0.000 0.984 79 Y CA -0.801 57.420 58.100 0.202 0.000 1.058 79 Y CB 2.182 40.701 38.460 0.099 0.000 1.220 79 Y HN 0.623 nan 8.280 nan 0.000 0.455 80 L N 2.734 123.801 121.223 -0.261 0.000 2.333 80 L HA 0.606 4.986 4.340 0.067 0.000 0.280 80 L C -0.889 175.836 176.870 -0.243 0.000 1.004 80 L CA -0.436 54.055 54.840 -0.582 0.000 0.820 80 L CB 1.400 42.603 42.059 -1.425 0.000 1.247 80 L HN 0.695 nan 8.230 nan 0.000 0.416 81 E N 4.436 124.547 120.200 -0.147 0.000 2.281 81 E HA 0.795 5.185 4.350 0.067 0.000 0.262 81 E C -1.508 174.955 176.600 -0.228 0.000 0.933 81 E CA -0.853 55.452 56.400 -0.159 0.000 0.809 81 E CB 2.376 32.004 29.700 -0.120 0.000 1.242 81 E HN 0.587 nan 8.360 nan 0.000 0.418 82 L N 1.149 122.306 121.223 -0.109 0.000 2.545 82 L HA 0.459 4.839 4.340 0.067 0.000 0.258 82 L C -1.046 175.800 176.870 -0.039 0.000 0.942 82 L CA -0.673 54.120 54.840 -0.078 0.000 0.855 82 L CB 2.057 44.086 42.059 -0.051 0.000 1.374 82 L HN 0.352 nan 8.230 nan 0.000 0.411 83 K N 0.828 121.224 120.400 -0.007 0.000 2.400 83 K HA 0.441 4.801 4.320 0.067 0.000 0.246 83 K C -0.020 176.605 176.600 0.040 0.000 0.995 83 K CA -1.055 55.238 56.287 0.011 0.000 0.840 83 K CB 1.679 34.189 32.500 0.017 0.000 1.293 83 K HN 0.375 nan 8.250 nan 0.000 0.445 84 N N 1.838 120.557 118.700 0.031 0.000 2.205 84 N HA -0.180 4.600 4.740 0.067 0.000 0.186 84 N C 1.086 176.640 175.510 0.074 0.000 1.015 84 N CA 1.274 54.349 53.050 0.042 0.000 0.862 84 N CB 0.070 38.567 38.487 0.017 0.000 0.986 84 N HN 0.585 nan 8.380 nan 0.000 0.429 85 E N 0.312 120.561 120.200 0.081 0.000 2.409 85 E HA -0.127 4.263 4.350 0.067 0.000 0.198 85 E C 0.107 176.814 176.600 0.179 0.000 1.024 85 E CA 0.732 57.199 56.400 0.111 0.000 0.861 85 E CB -0.166 29.591 29.700 0.096 0.000 0.788 85 E HN 0.331 nan 8.360 nan 0.000 0.521 86 D N 1.430 121.950 120.400 0.200 0.000 2.347 86 D HA -0.009 4.671 4.640 0.067 0.000 0.213 86 D C 0.033 176.532 176.300 0.330 0.000 0.985 86 D CA 0.419 54.608 54.000 0.314 0.000 0.879 86 D CB -0.010 40.932 40.800 0.238 0.000 0.919 86 D HN 0.026 nan 8.370 nan 0.000 0.526 87 T N 1.589 116.273 114.554 0.217 0.000 2.793 87 T HA 0.404 4.795 4.350 0.067 0.000 0.289 87 T C 0.261 175.060 174.700 0.166 0.000 0.956 87 T CA 0.150 62.368 62.100 0.197 0.000 1.177 87 T CB 0.580 69.536 68.868 0.147 0.000 0.897 87 T HN 0.173 nan 8.240 nan 0.000 0.533 88 A N 3.492 126.402 122.820 0.150 0.000 2.456 88 A HA 0.632 4.992 4.320 0.067 0.000 0.294 88 A C -0.479 177.045 177.584 -0.100 0.000 1.057 88 A CA -1.022 50.996 52.037 -0.031 0.000 0.623 88 A CB 0.722 19.588 19.000 -0.223 0.000 1.338 88 A HN 0.531 nan 8.150 nan 0.000 0.464 89 T N 1.055 115.470 114.554 -0.231 0.000 2.795 89 T HA 0.622 5.012 4.350 0.067 0.000 0.282 89 T C -1.338 173.040 174.700 -0.537 0.000 0.980 89 T CA 0.393 62.324 62.100 -0.282 0.000 1.012 89 T CB 0.215 68.921 68.868 -0.270 0.000 0.936 89 T HN 0.347 nan 8.240 nan 0.000 0.457 90 Y N 1.842 122.045 120.300 -0.161 0.000 2.352 90 Y HA 0.594 5.183 4.550 0.064 0.000 0.339 90 Y C -0.436 175.404 175.900 -0.101 0.000 0.992 90 Y CA -1.169 56.932 58.100 0.002 0.000 1.100 90 Y CB 1.084 39.633 38.460 0.148 0.000 1.192 90 Y HN 0.536 nan 8.280 nan 0.000 0.458 91 F N 2.229 122.431 119.950 0.420 0.000 2.495 91 F HA 0.555 5.117 4.527 0.057 0.000 0.327 91 F C 0.115 175.958 175.800 0.073 0.000 1.103 91 F CA -1.255 56.921 58.000 0.293 0.000 0.949 91 F CB 1.088 40.331 39.000 0.406 0.000 1.142 91 F HN 0.545 nan 8.300 nan 0.000 0.457 92 c N 1.237 119.791 118.600 -0.077 0.000 2.382 92 c HA 0.987 5.597 4.570 0.067 0.000 0.363 92 c C -0.083 173.755 174.090 -0.420 0.000 1.213 92 c CA -0.700 55.181 56.329 -0.746 0.000 2.363 92 c CB 0.415 42.235 42.510 -1.150 0.000 2.397 92 c HN 1.077 nan 8.230 nan 0.000 0.573 93 A N 1.764 124.257 122.820 -0.545 0.000 2.520 93 A HA 0.646 5.006 4.320 0.067 0.000 0.298 93 A C -0.998 176.349 177.584 -0.394 0.000 1.051 93 A CA -0.472 51.244 52.037 -0.536 0.000 0.690 93 A CB 1.063 19.474 19.000 -0.981 0.000 1.281 93 A HN 1.428 nan 8.150 nan 0.000 0.402 94 L N 3.367 124.383 121.223 -0.345 0.000 2.395 94 L HA 0.520 4.900 4.340 0.067 0.000 0.268 94 L C 1.169 177.746 176.870 -0.490 0.000 1.223 94 L CA 1.732 56.355 54.840 -0.360 0.000 1.093 94 L CB -1.062 40.730 42.059 -0.445 0.000 1.349 94 L HN 1.848 nan 8.230 nan 0.000 0.427 95 G N 3.353 111.902 108.800 -0.417 0.000 2.652 95 G HA2 -0.335 3.665 3.960 0.067 0.000 0.318 95 G HA3 -0.335 3.665 3.960 0.067 0.000 0.318 95 G C 0.250 174.786 174.900 -0.605 0.000 1.295 95 G CA 0.578 45.293 45.100 -0.641 0.000 0.999 95 G HN 0.867 nan 8.290 nan 0.000 0.548 102 H N -0.909 118.023 119.070 -0.230 0.000 3.099 102 H HA 0.524 5.097 4.556 0.030 0.000 0.342 102 H C -2.037 173.251 175.328 -0.066 0.000 1.054 102 H CA -0.494 55.514 56.048 -0.067 0.000 1.328 102 H CB 0.956 30.626 29.762 -0.153 0.000 1.876 102 H HN 0.077 nan 8.280 nan 0.000 0.495 103 W N 3.374 124.412 121.300 -0.437 0.000 2.496 103 W HA 0.587 5.277 4.660 0.051 0.000 0.327 103 W C 0.858 177.255 176.519 -0.204 0.000 1.086 103 W CA -0.335 56.851 57.345 -0.265 0.000 1.222 103 W CB 1.399 30.678 29.460 -0.303 0.000 1.304 103 W HN 0.783 nan 8.180 nan 0.000 0.547 104 G N 1.484 110.411 108.800 0.212 0.000 2.684 104 G HA2 0.201 4.201 3.960 0.067 0.000 0.255 104 G HA3 0.201 4.201 3.960 0.067 0.000 0.255 104 G C 0.389 175.497 174.900 0.346 0.000 1.219 104 G CA -0.635 44.603 45.100 0.230 0.000 0.901 104 G HN 0.653 nan 8.290 nan 0.000 0.548 105 L N 0.711 122.089 121.223 0.257 0.000 2.478 105 L HA 0.218 4.598 4.340 0.067 0.000 0.223 105 L C 1.544 178.583 176.870 0.281 0.000 1.140 105 L CA 0.825 55.817 54.840 0.252 0.000 0.842 105 L CB -1.093 41.055 42.059 0.149 0.000 0.953 105 L HN 0.978 nan 8.230 nan 0.000 0.452 106 G N -0.025 108.895 108.800 0.201 0.000 2.705 106 G HA2 -0.170 3.830 3.960 0.067 0.000 0.686 106 G HA3 -0.170 3.830 3.960 0.067 0.000 0.686 106 G C -0.461 174.388 174.900 -0.086 0.000 1.285 106 G CA -0.735 44.227 45.100 -0.230 0.000 0.800 106 G HN -0.027 nan 8.290 nan 0.000 0.611 107 T N 1.484 115.991 114.554 -0.079 0.000 2.841 107 T HA 0.706 5.096 4.350 0.067 0.000 0.285 107 T C 0.625 175.362 174.700 0.062 0.000 0.991 107 T CA 0.232 62.359 62.100 0.045 0.000 0.966 107 T CB 1.453 70.402 68.868 0.135 0.000 0.962 107 T HN 1.452 nan 8.240 nan 0.000 0.438 108 T N 1.451 116.038 114.554 0.056 0.000 2.897 108 T HA 0.676 5.066 4.350 0.067 0.000 0.294 108 T C -0.408 174.380 174.700 0.148 0.000 1.004 108 T CA -0.806 61.344 62.100 0.083 0.000 1.106 108 T CB 0.851 69.753 68.868 0.056 0.000 0.949 108 T HN 0.356 nan 8.240 nan 0.000 0.520 109 L N 2.234 123.579 121.223 0.203 0.000 2.409 109 L HA 0.659 5.040 4.340 0.067 0.000 0.272 109 L C -0.705 176.287 176.870 0.205 0.000 0.980 109 L CA -0.224 54.745 54.840 0.215 0.000 0.826 109 L CB 2.293 44.530 42.059 0.297 0.000 1.268 109 L HN 0.910 nan 8.230 nan 0.000 0.407 110 T N 4.527 119.197 114.554 0.193 0.000 2.786 110 T HA 0.579 4.969 4.350 0.067 0.000 0.283 110 T C -0.739 174.089 174.700 0.214 0.000 0.992 110 T CA -0.374 61.860 62.100 0.223 0.000 0.954 110 T CB 1.450 70.489 68.868 0.284 0.000 0.934 110 T HN 0.356 nan 8.240 nan 0.000 0.440 111 V N 3.362 123.374 119.914 0.162 0.000 2.370 111 V HA 0.755 4.915 4.120 0.067 0.000 0.279 111 V C 0.145 176.275 176.094 0.060 0.000 1.029 111 V CA -0.310 62.053 62.300 0.104 0.000 0.870 111 V CB 1.314 33.181 31.823 0.073 0.000 0.984 111 V HN 0.921 nan 8.190 nan 0.000 0.451 112 S N 2.523 118.224 115.700 0.002 0.000 2.537 112 S HA 0.324 4.834 4.470 0.067 0.000 0.271 112 S C 0.848 175.324 174.600 -0.208 0.000 1.148 112 S CA 0.087 58.203 58.200 -0.140 0.000 0.868 112 S CB 2.098 65.129 63.200 -0.283 0.000 1.115 112 S HN 0.942 nan 8.310 nan 0.000 0.461 113 S N 2.305 117.880 115.700 -0.209 0.000 2.515 113 S HA 0.292 4.802 4.470 0.067 0.000 0.231 113 S C 0.923 175.365 174.600 -0.264 0.000 0.987 113 S CA 0.347 58.437 58.200 -0.184 0.000 0.936 113 S CB -0.459 62.660 63.200 -0.134 0.000 0.766 113 S HN 1.120 nan 8.310 nan 0.000 0.528 114 A N 1.254 123.789 122.820 -0.475 0.000 2.332 114 A HA 0.675 5.035 4.320 0.067 0.000 0.258 114 A C 0.426 177.691 177.584 -0.532 0.000 1.087 114 A CA -0.438 51.254 52.037 -0.576 0.000 0.802 114 A CB 0.495 18.976 19.000 -0.865 0.000 1.042 114 A HN 0.371 nan 8.150 nan 0.000 0.489 115 S N -0.768 114.793 115.700 -0.232 0.000 2.739 115 S HA 0.542 5.052 4.470 0.067 0.000 0.306 115 S C 0.089 174.814 174.600 0.208 0.000 1.115 115 S CA -0.524 57.681 58.200 0.007 0.000 0.985 115 S CB 1.256 64.471 63.200 0.025 0.000 1.133 115 S HN 0.786 nan 8.310 nan 0.000 0.541 116 T N 2.667 117.407 114.554 0.311 0.000 2.923 116 T HA 0.121 4.511 4.350 0.067 0.000 0.304 116 T C -0.061 174.802 174.700 0.273 0.000 1.044 116 T CA 0.764 63.076 62.100 0.354 0.000 1.141 116 T CB -0.248 68.762 68.868 0.237 0.000 1.023 116 T HN 0.460 nan 8.240 nan 0.000 0.533 117 K N 1.505 122.102 120.400 0.328 0.000 2.571 117 K HA 0.476 4.837 4.320 0.067 0.000 0.252 117 K C -0.063 176.651 176.600 0.190 0.000 0.956 117 K CA -0.667 55.750 56.287 0.218 0.000 0.822 117 K CB 1.446 34.048 32.500 0.169 0.000 1.286 117 K HN 0.744 nan 8.250 nan 0.000 0.439 118 G N 3.716 112.600 108.800 0.139 0.000 2.503 118 G HA2 0.344 4.344 3.960 0.067 0.000 0.257 118 G HA3 0.344 4.344 3.960 0.067 0.000 0.257 118 G C -2.392 172.506 174.900 -0.004 0.000 1.214 118 G CA -0.957 44.186 45.100 0.071 0.000 0.839 118 G HN 0.407 nan 8.290 nan 0.000 0.559 119 P HA 0.218 nan 4.420 nan 0.000 0.274 119 P C -0.355 176.885 177.300 -0.100 0.000 1.231 119 P CA -0.321 62.753 63.100 -0.043 0.000 0.790 119 P CB 1.363 32.973 31.700 -0.149 0.000 0.951 120 S N 0.450 116.062 115.700 -0.147 0.000 2.541 120 S HA 0.434 4.944 4.470 0.067 0.000 0.283 120 S C -0.102 174.150 174.600 -0.581 0.000 1.196 120 S CA -0.596 57.371 58.200 -0.388 0.000 1.062 120 S CB 0.853 63.783 63.200 -0.451 0.000 1.009 120 S HN 0.220 nan 8.310 nan 0.000 0.502 121 V N 3.913 123.437 119.914 -0.650 0.000 2.444 121 V HA 0.545 4.705 4.120 0.067 0.000 0.294 121 V C -1.215 174.581 176.094 -0.496 0.000 1.022 121 V CA -0.591 61.435 62.300 -0.456 0.000 0.850 121 V CB 0.668 32.352 31.823 -0.232 0.000 0.992 121 V HN 0.732 nan 8.190 nan 0.000 0.426 122 F N 5.602 125.579 119.950 0.044 0.000 2.522 122 F HA 0.696 5.263 4.527 0.067 0.000 0.324 122 F C -2.200 173.641 175.800 0.069 0.000 1.077 122 F CA -2.905 55.125 58.000 0.050 0.000 0.944 122 F CB 1.929 40.959 39.000 0.050 0.000 1.175 122 F HN 0.267 nan 8.300 nan 0.000 0.468 123 P HA 0.256 nan 4.420 nan 0.000 0.279 123 P C -0.977 176.436 177.300 0.188 0.000 1.239 123 P CA -0.162 63.061 63.100 0.204 0.000 0.789 123 P CB 1.217 33.017 31.700 0.167 0.000 0.933 124 L N 2.339 123.673 121.223 0.186 0.000 2.297 124 L HA 0.483 4.863 4.340 0.067 0.000 0.277 124 L C 0.710 177.647 176.870 0.111 0.000 1.040 124 L CA -0.741 54.183 54.840 0.140 0.000 0.867 124 L CB 0.807 42.958 42.059 0.152 0.000 1.244 124 L HN 0.366 nan 8.230 nan 0.000 0.433 125 A N 5.537 128.409 122.820 0.086 0.000 2.331 125 A HA 0.725 5.085 4.320 0.067 0.000 0.283 125 A C -1.879 175.731 177.584 0.043 0.000 1.142 125 A CA -1.089 50.991 52.037 0.072 0.000 0.812 125 A CB -0.027 19.015 19.000 0.069 0.000 1.074 125 A HN 0.464 nan 8.150 nan 0.000 0.497 136 G N -0.679 108.119 108.800 -0.005 0.000 3.434 136 G HA2 0.435 4.435 3.960 0.067 0.000 0.258 136 G HA3 0.435 4.435 3.960 0.067 0.000 0.258 136 G C 0.179 175.072 174.900 -0.012 0.000 1.128 136 G CA 0.453 45.550 45.100 -0.005 0.000 0.792 136 G HN 0.654 nan 8.290 nan 0.000 0.539 137 T N 1.105 115.649 114.554 -0.016 0.000 2.779 137 T HA 0.649 5.040 4.350 0.067 0.000 0.280 137 T C -0.014 174.664 174.700 -0.037 0.000 0.987 137 T CA -0.165 61.918 62.100 -0.029 0.000 0.966 137 T CB 1.791 70.643 68.868 -0.027 0.000 0.933 137 T HN 0.280 nan 8.240 nan 0.000 0.442 138 A N 2.479 125.264 122.820 -0.059 0.000 2.325 138 A HA 0.919 5.279 4.320 0.067 0.000 0.333 138 A C -0.197 177.322 177.584 -0.108 0.000 1.155 138 A CA -0.835 51.160 52.037 -0.070 0.000 0.814 138 A CB 0.922 19.879 19.000 -0.072 0.000 1.206 138 A HN 0.997 nan 8.150 nan 0.000 0.482 139 A N 0.970 123.737 122.820 -0.089 0.000 2.350 139 A HA 0.801 5.161 4.320 0.067 0.000 0.324 139 A C -0.630 176.886 177.584 -0.113 0.000 1.118 139 A CA -0.440 51.532 52.037 -0.108 0.000 0.783 139 A CB 0.664 19.637 19.000 -0.045 0.000 1.236 139 A HN 1.963 nan 8.150 nan 0.000 0.457 140 L N -0.640 120.477 121.223 -0.176 0.000 2.491 140 L HA 1.093 5.473 4.340 0.067 0.000 0.254 140 L C -0.015 176.800 176.870 -0.092 0.000 1.048 140 L CA -0.048 54.720 54.840 -0.120 0.000 0.855 140 L CB 1.512 43.469 42.059 -0.169 0.000 1.466 140 L HN 1.393 nan 8.230 nan 0.000 0.409 141 G N -1.343 107.535 108.800 0.130 0.000 2.428 141 G HA2 0.543 4.543 3.960 0.067 0.000 0.304 141 G HA3 0.543 4.543 3.960 0.067 0.000 0.304 141 G C -2.056 173.143 174.900 0.499 0.000 1.303 141 G CA -0.340 44.988 45.100 0.381 0.000 0.825 141 G HN 0.811 nan 8.290 nan 0.000 0.484 142 c N -0.246 118.633 118.600 0.466 0.000 2.482 142 c HA 0.679 5.289 4.570 0.067 0.000 0.317 142 c C -0.353 173.865 174.090 0.214 0.000 1.197 142 c CA -0.579 55.899 56.329 0.248 0.000 1.432 142 c CB 0.568 43.113 42.510 0.057 0.000 2.062 142 c HN 0.794 nan 8.230 nan 0.000 0.471 143 L N 4.908 126.254 121.223 0.204 0.000 2.260 143 L HA 0.648 5.029 4.340 0.067 0.000 0.289 143 L C -0.520 176.442 176.870 0.152 0.000 1.057 143 L CA 0.304 55.272 54.840 0.213 0.000 0.811 143 L CB 0.911 43.134 42.059 0.275 0.000 1.184 143 L HN 0.512 nan 8.230 nan 0.000 0.429 144 V N 6.133 126.133 119.914 0.143 0.000 2.294 144 V HA 0.436 4.596 4.120 0.067 0.000 0.272 144 V C 0.103 176.324 176.094 0.213 0.000 1.027 144 V CA -0.585 61.770 62.300 0.091 0.000 0.823 144 V CB 0.736 32.589 31.823 0.050 0.000 1.030 144 V HN 0.752 nan 8.190 nan 0.000 0.457 145 K N 2.864 123.356 120.400 0.154 0.000 2.259 145 K HA 0.474 4.834 4.320 0.067 0.000 0.252 145 K C -0.783 175.928 176.600 0.184 0.000 0.936 145 K CA -0.568 55.842 56.287 0.206 0.000 0.810 145 K CB 1.179 33.843 32.500 0.273 0.000 1.143 145 K HN 0.601 nan 8.250 nan 0.000 0.427 146 D N 1.927 122.403 120.400 0.126 0.000 2.737 146 D HA -0.202 4.478 4.640 0.067 0.000 0.243 146 D C -1.264 175.097 176.300 0.103 0.000 1.109 146 D CA 1.188 55.229 54.000 0.068 0.000 0.702 146 D CB -1.429 39.424 40.800 0.087 0.000 1.068 146 D HN 0.487 nan 8.370 nan 0.000 0.432 147 Y N -1.605 118.732 120.300 0.061 0.000 2.598 147 Y HA 0.821 5.411 4.550 0.066 0.000 0.340 147 Y C -0.926 175.118 175.900 0.240 0.000 1.038 147 Y CA -1.734 56.357 58.100 -0.015 0.000 1.100 147 Y CB 1.545 39.813 38.460 -0.320 0.000 1.281 147 Y HN -0.046 nan 8.280 nan 0.000 0.488 148 F N 2.869 122.948 119.950 0.215 0.000 2.654 148 F HA 0.629 5.197 4.527 0.068 0.000 0.314 148 F C -3.032 173.027 175.800 0.432 0.000 1.116 148 F CA -1.953 56.239 58.000 0.320 0.000 1.017 148 F CB 2.354 41.450 39.000 0.160 0.000 1.285 148 F HN 0.456 nan 8.300 nan 0.000 0.448 149 P HA 0.259 nan 4.420 nan 0.000 0.314 149 P C -0.933 176.353 177.300 -0.023 0.000 1.306 149 P CA -0.290 62.426 63.100 -0.640 0.000 0.782 149 P CB 1.063 32.267 31.700 -0.827 0.000 1.337 150 E N 0.195 120.213 120.200 -0.304 0.000 2.422 150 E HA 0.154 4.544 4.350 0.067 0.000 0.260 150 E C -1.731 174.818 176.600 -0.086 0.000 1.108 150 E CA -0.561 55.710 56.400 -0.214 0.000 0.943 150 E CB -0.453 28.994 29.700 -0.422 0.000 0.961 150 E HN 0.428 nan 8.360 nan 0.000 0.443 151 P HA 0.333 nan 4.420 nan 0.000 0.290 151 P C -0.908 176.379 177.300 -0.022 0.000 1.302 151 P CA -0.625 62.450 63.100 -0.041 0.000 0.893 151 P CB 1.291 32.954 31.700 -0.061 0.000 1.272 152 V N -3.177 116.667 119.914 -0.117 0.000 2.919 152 V HA 0.888 5.049 4.120 0.067 0.000 0.316 152 V C -0.161 175.862 176.094 -0.117 0.000 1.077 152 V CA -0.719 61.470 62.300 -0.185 0.000 0.977 152 V CB 1.148 32.700 31.823 -0.452 0.000 1.039 152 V HN 0.793 nan 8.190 nan 0.000 0.441 153 T N -0.015 114.474 114.554 -0.109 0.000 2.856 153 T HA 0.877 5.267 4.350 0.067 0.000 0.283 153 T C -0.490 174.149 174.700 -0.102 0.000 1.008 153 T CA -0.604 61.447 62.100 -0.082 0.000 0.997 153 T CB 1.592 70.419 68.868 -0.068 0.000 0.992 153 T HN 0.892 nan 8.240 nan 0.000 0.454 163 S N -0.243 115.479 115.700 0.036 0.000 3.587 163 S HA -0.147 4.363 4.470 0.067 0.000 0.337 163 S C 1.277 175.892 174.600 0.024 0.000 1.119 163 S CA 1.795 60.001 58.200 0.011 0.000 0.976 163 S CB -1.360 61.841 63.200 0.002 0.000 0.922 163 S HN 1.140 nan 8.310 nan 0.000 0.503 164 G N -0.580 108.250 108.800 0.050 0.000 2.195 164 G HA2 -0.156 3.844 3.960 0.067 0.000 0.246 164 G HA3 -0.156 3.844 3.960 0.067 0.000 0.246 164 G C 0.855 175.789 174.900 0.057 0.000 0.984 164 G CA 0.891 46.022 45.100 0.052 0.000 0.633 164 G HN 1.676 nan 8.290 nan 0.000 0.525 165 A N -0.868 121.990 122.820 0.063 0.000 2.014 165 A HA 0.562 4.923 4.320 0.067 0.000 0.218 165 A C 1.193 178.819 177.584 0.070 0.000 1.163 165 A CA 1.684 53.754 52.037 0.054 0.000 0.652 165 A CB 0.055 19.081 19.000 0.043 0.000 0.808 165 A HN 1.332 nan 8.150 nan 0.000 0.449 166 L N 0.834 122.126 121.223 0.116 0.000 2.276 166 L HA 0.497 4.877 4.340 0.067 0.000 0.286 166 L C 0.810 177.739 176.870 0.099 0.000 1.024 166 L CA 0.858 55.769 54.840 0.118 0.000 0.826 166 L CB 1.390 43.564 42.059 0.192 0.000 1.211 166 L HN 0.279 nan 8.230 nan 0.000 0.422 167 T N -1.253 113.321 114.554 0.033 0.000 3.057 167 T HA 0.203 4.593 4.350 0.067 0.000 0.254 167 T C 0.733 175.397 174.700 -0.059 0.000 0.965 167 T CA 0.103 62.206 62.100 0.006 0.000 0.978 167 T CB -0.170 68.704 68.868 0.010 0.000 1.169 167 T HN 0.410 nan 8.240 nan 0.000 0.489 168 S N 1.809 117.474 115.700 -0.059 0.000 2.525 168 S HA 0.513 5.023 4.470 0.067 0.000 0.285 168 S C 0.997 175.502 174.600 -0.159 0.000 1.283 168 S CA 0.564 58.710 58.200 -0.091 0.000 1.072 168 S CB -0.373 62.792 63.200 -0.058 0.000 0.867 168 S HN 1.196 nan 8.310 nan 0.000 0.492 172 H N 2.020 121.002 119.070 -0.145 0.000 2.800 172 H HA 0.493 5.089 4.556 0.066 0.000 0.322 172 H C -0.570 174.598 175.328 -0.268 0.000 0.979 172 H CA -0.427 55.458 56.048 -0.272 0.000 1.277 172 H CB 2.188 31.680 29.762 -0.450 0.000 1.484 172 H HN 0.555 nan 8.280 nan 0.000 0.512 173 T N 5.090 119.599 114.554 -0.075 0.000 2.753 173 T HA 0.252 4.642 4.350 0.067 0.000 0.297 173 T C 0.471 175.126 174.700 -0.075 0.000 0.981 173 T CA -0.463 61.643 62.100 0.010 0.000 0.956 173 T CB -0.128 68.790 68.868 0.083 0.000 0.936 173 T HN 0.189 nan 8.240 nan 0.000 0.463 174 F N 5.011 125.041 119.950 0.134 0.000 2.459 174 F HA 0.292 4.859 4.527 0.067 0.000 0.346 174 F C -1.245 174.614 175.800 0.098 0.000 1.128 174 F CA -2.011 56.052 58.000 0.104 0.000 1.268 174 F CB 0.184 39.241 39.000 0.096 0.000 1.161 174 F HN 0.347 nan 8.300 nan 0.000 0.583 175 P HA 0.101 nan 4.420 nan 0.000 0.268 175 P C -0.876 176.551 177.300 0.213 0.000 1.205 175 P CA -0.318 62.895 63.100 0.188 0.000 0.771 175 P CB 0.504 32.297 31.700 0.154 0.000 0.858 176 A N 3.017 125.950 122.820 0.188 0.000 2.445 176 A HA 0.350 4.710 4.320 0.067 0.000 0.242 176 A C 0.035 177.764 177.584 0.241 0.000 1.075 176 A CA -0.270 51.905 52.037 0.230 0.000 0.777 176 A CB 0.062 19.190 19.000 0.213 0.000 1.013 176 A HN 0.389 nan 8.150 nan 0.000 0.493 177 V N 2.704 122.757 119.914 0.232 0.000 2.513 177 V HA 0.279 4.439 4.120 0.067 0.000 0.299 177 V C -0.226 175.957 176.094 0.148 0.000 1.035 177 V CA -0.603 61.804 62.300 0.177 0.000 0.889 177 V CB 1.465 33.344 31.823 0.093 0.000 0.988 177 V HN 0.785 nan 8.190 nan 0.000 0.440 178 L N 5.528 126.777 121.223 0.044 0.000 2.342 178 L HA 0.342 4.722 4.340 0.067 0.000 0.285 178 L C 0.448 177.223 176.870 -0.158 0.000 1.095 178 L CA 0.609 55.279 54.840 -0.283 0.000 0.843 178 L CB 0.317 42.198 42.059 -0.298 0.000 1.201 178 L HN 0.715 nan 8.230 nan 0.000 0.445 179 Q N 2.084 121.786 119.800 -0.163 0.000 2.471 179 Q HA 0.294 4.674 4.340 0.067 0.000 0.223 179 Q C 0.758 176.704 176.000 -0.091 0.000 1.045 179 Q CA 0.004 55.752 55.803 -0.091 0.000 0.956 179 Q CB 0.469 29.163 28.738 -0.072 0.000 1.249 179 Q HN 0.838 nan 8.270 nan 0.000 0.549 183 G N 1.516 110.222 108.800 -0.158 0.000 2.159 183 G HA2 -0.206 3.794 3.960 0.067 0.000 0.256 183 G HA3 -0.206 3.794 3.960 0.067 0.000 0.256 183 G C -0.156 174.578 174.900 -0.276 0.000 0.977 183 G CA 0.444 45.409 45.100 -0.224 0.000 0.652 183 G HN 0.739 nan 8.290 nan 0.000 0.531 184 L N -0.498 120.593 121.223 -0.220 0.000 2.334 184 L HA 0.701 5.081 4.340 0.067 0.000 0.272 184 L C 0.435 177.116 176.870 -0.314 0.000 1.020 184 L CA -1.616 53.114 54.840 -0.182 0.000 0.812 184 L CB 1.021 43.028 42.059 -0.087 0.000 1.264 184 L HN 0.042 nan 8.230 nan 0.000 0.439 185 Y N 0.357 120.468 120.300 -0.314 0.000 2.307 185 Y HA 0.433 5.023 4.550 0.067 0.000 0.324 185 Y C 0.646 176.264 175.900 -0.469 0.000 1.238 185 Y CA -0.139 57.657 58.100 -0.506 0.000 1.280 185 Y CB 1.659 39.526 38.460 -0.988 0.000 1.248 185 Y HN 0.587 nan 8.280 nan 0.000 0.508 186 S N 2.765 118.473 115.700 0.013 0.000 2.564 186 S HA 0.884 5.394 4.470 0.067 0.000 0.274 186 S C -1.535 173.208 174.600 0.237 0.000 1.124 186 S CA -0.842 57.450 58.200 0.152 0.000 0.869 186 S CB 1.823 65.093 63.200 0.116 0.000 1.105 186 S HN 0.703 nan 8.310 nan 0.000 0.472 187 L N -1.480 119.915 121.223 0.286 0.000 2.568 187 L HA 0.952 5.332 4.340 0.067 0.000 0.257 187 L C -0.852 176.164 176.870 0.244 0.000 1.024 187 L CA -0.643 54.353 54.840 0.260 0.000 0.854 187 L CB 1.443 43.675 42.059 0.289 0.000 1.460 187 L HN 0.613 nan 8.230 nan 0.000 0.409 188 S N 0.174 116.043 115.700 0.281 0.000 2.532 188 S HA 0.795 5.305 4.470 0.067 0.000 0.301 188 S C -0.790 174.071 174.600 0.435 0.000 1.083 188 S CA -0.589 57.799 58.200 0.314 0.000 1.025 188 S CB 1.651 65.003 63.200 0.253 0.000 1.056 188 S HN 0.818 nan 8.310 nan 0.000 0.494 189 S N 1.880 117.813 115.700 0.387 0.000 2.478 189 S HA 0.759 5.269 4.470 0.067 0.000 0.312 189 S C -0.581 174.317 174.600 0.497 0.000 1.094 189 S CA -0.609 57.852 58.200 0.436 0.000 1.081 189 S CB 0.381 63.842 63.200 0.435 0.000 1.007 189 S HN 0.688 nan 8.310 nan 0.000 0.475 190 V N 2.394 122.496 119.914 0.314 0.000 3.074 190 V HA 1.010 5.170 4.120 0.067 0.000 0.314 190 V C -0.674 175.289 176.094 -0.218 0.000 1.117 190 V CA -0.724 61.638 62.300 0.103 0.000 1.014 190 V CB 1.517 33.456 31.823 0.193 0.000 1.057 190 V HN 0.727 nan 8.190 nan 0.000 0.438 191 V N 1.534 121.194 119.914 -0.423 0.000 3.048 191 V HA 0.789 4.949 4.120 0.067 0.000 0.303 191 V C -0.208 175.657 176.094 -0.382 0.000 1.214 191 V CA 0.504 62.495 62.300 -0.515 0.000 0.984 191 V CB 2.693 33.984 31.823 -0.885 0.000 1.054 191 V HN 1.509 nan 8.190 nan 0.000 0.430 192 T N 3.309 117.694 114.554 -0.280 0.000 2.829 192 T HA 0.840 5.230 4.350 0.067 0.000 0.282 192 T C -0.391 174.170 174.700 -0.231 0.000 0.990 192 T CA -0.153 61.819 62.100 -0.213 0.000 1.028 192 T CB 1.378 70.180 68.868 -0.110 0.000 0.951 192 T HN 1.657 nan 8.240 nan 0.000 0.460 193 V N -1.125 118.654 119.914 -0.224 0.000 3.181 193 V HA 0.825 4.985 4.120 0.067 0.000 0.308 193 V C -3.266 172.772 176.094 -0.093 0.000 1.214 193 V CA -3.242 58.951 62.300 -0.177 0.000 1.053 193 V CB 1.478 33.114 31.823 -0.312 0.000 1.069 193 V HN 0.666 nan 8.190 nan 0.000 0.441 194 P HA 0.324 nan 4.420 nan 0.000 0.271 194 P C 0.818 178.118 177.300 0.001 0.000 1.216 194 P CA 0.215 63.310 63.100 -0.009 0.000 0.771 194 P CB 1.106 32.814 31.700 0.014 0.000 0.864 195 S N 1.663 117.360 115.700 -0.005 0.000 2.407 195 S HA -0.180 4.330 4.470 0.067 0.000 0.235 195 S C 1.623 176.238 174.600 0.026 0.000 1.036 195 S CA 2.073 60.276 58.200 0.005 0.000 1.013 195 S CB -0.767 62.434 63.200 0.002 0.000 0.820 195 S HN 0.678 nan 8.310 nan 0.000 0.476 196 S N 0.295 116.011 115.700 0.028 0.000 2.603 196 S HA 0.175 4.685 4.470 0.067 0.000 0.220 196 S C 1.463 176.094 174.600 0.052 0.000 0.967 196 S CA 0.231 58.452 58.200 0.034 0.000 0.920 196 S CB -0.008 63.207 63.200 0.024 0.000 0.773 196 S HN 0.296 nan 8.310 nan 0.000 0.529 197 S N 1.387 117.136 115.700 0.082 0.000 2.528 197 S HA 0.252 4.762 4.470 0.067 0.000 0.219 197 S C 1.373 176.081 174.600 0.179 0.000 0.985 197 S CA -0.031 58.248 58.200 0.132 0.000 0.914 197 S CB -0.252 63.080 63.200 0.220 0.000 0.776 197 S HN 0.267 nan 8.310 nan 0.000 0.526 198 L N 1.532 122.846 121.223 0.151 0.000 2.131 198 L HA 0.034 4.414 4.340 0.067 0.000 0.210 198 L C 2.323 179.258 176.870 0.108 0.000 1.092 198 L CA 1.543 56.479 54.840 0.160 0.000 0.759 198 L CB -1.326 40.790 42.059 0.095 0.000 0.903 198 L HN 0.405 nan 8.230 nan 0.000 0.435 199 G N -2.404 106.437 108.800 0.069 0.000 2.744 199 G HA2 0.044 4.045 3.960 0.067 0.000 0.211 199 G HA3 0.044 4.045 3.960 0.067 0.000 0.211 199 G C 0.694 175.608 174.900 0.024 0.000 1.146 199 G CA 0.767 45.892 45.100 0.043 0.000 0.787 199 G HN 0.437 nan 8.290 nan 0.000 0.534 206 Y N 1.844 122.221 120.300 0.128 0.000 2.326 206 Y HA 0.736 5.326 4.550 0.067 0.000 0.331 206 Y C 0.050 176.132 175.900 0.304 0.000 0.962 206 Y CA -1.314 56.926 58.100 0.233 0.000 1.167 206 Y CB 1.476 40.053 38.460 0.195 0.000 1.148 206 Y HN 0.693 nan 8.280 nan 0.000 0.463 207 I N 3.866 124.675 120.570 0.398 0.000 2.498 207 I HA 0.395 4.605 4.170 0.067 0.000 0.290 207 I C -0.538 175.509 176.117 -0.116 0.000 1.032 207 I CA -0.979 60.409 61.300 0.146 0.000 1.073 207 I CB 1.425 39.453 38.000 0.048 0.000 1.251 207 I HN 0.638 nan 8.210 nan 0.000 0.426 208 c N 2.851 121.136 118.600 -0.525 0.000 2.330 208 c HA 0.575 5.185 4.570 0.067 0.000 0.344 208 c C -0.152 173.632 174.090 -0.511 0.000 1.273 208 c CA -0.833 54.864 56.329 -1.054 0.000 1.879 208 c CB -0.529 41.105 42.510 -1.459 0.000 2.376 208 c HN 0.801 nan 8.230 nan 0.000 0.534 209 N N 2.005 120.441 118.700 -0.438 0.000 2.469 209 N HA 0.559 5.339 4.740 0.067 0.000 0.253 209 N C -1.034 174.335 175.510 -0.235 0.000 0.970 209 N CA -0.449 52.451 53.050 -0.251 0.000 0.940 209 N CB 1.636 40.023 38.487 -0.167 0.000 1.128 209 N HN 0.637 nan 8.380 nan 0.000 0.503 210 V N 2.084 121.880 119.914 -0.196 0.000 2.417 210 V HA 0.415 4.575 4.120 0.067 0.000 0.291 210 V C -0.401 175.616 176.094 -0.129 0.000 1.024 210 V CA -0.770 61.425 62.300 -0.175 0.000 0.861 210 V CB 1.385 33.096 31.823 -0.187 0.000 0.985 210 V HN 0.656 nan 8.190 nan 0.000 0.436 211 N N 2.463 121.095 118.700 -0.114 0.000 2.354 211 N HA 0.333 5.113 4.740 0.067 0.000 0.287 211 N C -1.030 174.449 175.510 -0.052 0.000 1.016 211 N CA -0.456 52.547 53.050 -0.078 0.000 0.871 211 N CB 1.216 39.657 38.487 -0.077 0.000 1.299 211 N HN 0.822 nan 8.380 nan 0.000 0.482 212 H N 3.674 122.655 119.070 -0.147 0.000 2.866 212 H HA 0.236 4.832 4.556 0.067 0.000 0.287 212 H C 0.210 175.488 175.328 -0.084 0.000 1.106 212 H CA -0.260 55.697 56.048 -0.151 0.000 1.396 212 H CB 0.849 30.506 29.762 -0.176 0.000 1.469 212 H HN 0.580 nan 8.280 nan 0.000 0.500 213 K N 3.043 123.253 120.400 -0.317 0.000 2.063 213 K HA -0.081 4.280 4.320 0.067 0.000 0.208 213 K C -1.006 175.426 176.600 -0.279 0.000 1.048 213 K CA 1.312 57.456 56.287 -0.239 0.000 0.928 213 K CB -0.538 31.861 32.500 -0.169 0.000 0.713 213 K HN 0.450 nan 8.250 nan 0.000 0.442 214 P HA -0.138 nan 4.420 nan 0.000 0.221 214 P C 0.885 178.112 177.300 -0.123 0.000 1.145 214 P CA 1.404 64.339 63.100 -0.275 0.000 0.795 214 P CB 0.112 31.626 31.700 -0.309 0.000 0.775 215 S N -3.244 112.397 115.700 -0.098 0.000 2.578 215 S HA 0.133 4.643 4.470 0.067 0.000 0.231 215 S C 0.634 175.260 174.600 0.043 0.000 0.994 215 S CA -0.400 57.850 58.200 0.084 0.000 0.956 215 S CB -0.858 62.510 63.200 0.280 0.000 0.870 215 S HN -0.033 nan 8.310 nan 0.000 0.494 216 N N 1.267 119.957 118.700 -0.017 0.000 2.714 216 N HA -0.120 4.660 4.740 0.067 0.000 0.250 216 N C -0.944 174.567 175.510 0.002 0.000 1.117 216 N CA 1.389 54.428 53.050 -0.017 0.000 0.719 216 N CB -2.086 36.395 38.487 -0.010 0.000 1.081 216 N HN 0.535 nan 8.380 nan 0.000 0.557 217 T N 1.159 115.730 114.554 0.029 0.000 2.780 217 T HA 0.319 4.709 4.350 0.067 0.000 0.294 217 T C 0.609 175.305 174.700 -0.007 0.000 0.949 217 T CA -0.144 61.971 62.100 0.026 0.000 1.074 217 T CB 2.120 71.023 68.868 0.060 0.000 0.910 217 T HN 0.096 nan 8.240 nan 0.000 0.501 218 K N 3.197 123.580 120.400 -0.028 0.000 2.507 218 K HA 0.599 4.959 4.320 0.067 0.000 0.252 218 K C -1.710 174.856 176.600 -0.057 0.000 0.943 218 K CA -0.602 55.657 56.287 -0.048 0.000 0.808 218 K CB 1.328 33.801 32.500 -0.045 0.000 1.142 218 K HN 0.365 nan 8.250 nan 0.000 0.426 219 V N 3.516 123.382 119.914 -0.080 0.000 2.588 219 V HA 0.336 4.496 4.120 0.067 0.000 0.304 219 V C -1.064 174.967 176.094 -0.105 0.000 1.042 219 V CA -0.898 61.349 62.300 -0.088 0.000 0.877 219 V CB 1.999 33.758 31.823 -0.106 0.000 0.996 219 V HN 0.767 nan 8.190 nan 0.000 0.425 220 D N 3.750 124.098 120.400 -0.087 0.000 2.453 220 D HA 0.331 5.012 4.640 0.067 0.000 0.238 220 D C -0.458 175.796 176.300 -0.078 0.000 1.088 220 D CA -0.580 53.362 54.000 -0.097 0.000 0.854 220 D CB 2.264 43.022 40.800 -0.069 0.000 1.076 220 D HN 0.285 nan 8.370 nan 0.000 0.533 221 K N 1.962 122.300 120.400 -0.102 0.000 2.263 221 K HA 0.201 4.561 4.320 0.067 0.000 0.272 221 K C -0.254 176.346 176.600 -0.001 0.000 1.033 221 K CA -0.663 55.593 56.287 -0.052 0.000 0.884 221 K CB 0.906 33.368 32.500 -0.064 0.000 1.107 221 K HN 0.178 nan 8.250 nan 0.000 0.460 222 R N 3.430 123.954 120.500 0.040 0.000 2.298 222 R HA 0.267 4.647 4.340 0.067 0.000 0.310 222 R C -1.070 175.309 176.300 0.133 0.000 1.068 222 R CA -0.405 55.750 56.100 0.091 0.000 0.957 222 R CB 0.566 30.906 30.300 0.068 0.000 1.003 222 R HN 0.346 nan 8.270 nan 0.000 0.454 223 V N 5.370 125.411 119.914 0.212 0.000 2.347 223 V HA 0.314 4.474 4.120 0.067 0.000 0.280 223 V C -0.269 175.944 176.094 0.199 0.000 1.021 223 V CA -0.545 61.887 62.300 0.221 0.000 0.847 223 V CB 1.290 33.300 31.823 0.310 0.000 0.990 223 V HN 0.792 nan 8.190 nan 0.000 0.444 224 E N 4.422 124.708 120.200 0.143 0.000 2.277 224 E HA 0.549 4.939 4.350 0.067 0.000 0.266 224 E C -2.381 174.275 176.600 0.094 0.000 0.901 224 E CA -1.825 54.646 56.400 0.119 0.000 0.782 224 E CB 2.039 31.794 29.700 0.093 0.000 1.228 224 E HN 0.408 nan 8.360 nan 0.000 0.424 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.135 63.100 0.059 0.000 0.800 225 P CB 0.000 31.731 31.700 0.052 0.000 0.726