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 1fay_1_G DATA FIRST_RESID 1 DATA SEQUENCE ETQSFNFDHF EENSKELNLQ RQASIKSNGV LELTKLTKNG VPVWKSTGRA DATA SEQUENCE LYAEPIKIWD STTGNVASFE TRFSFNITQP YAYPEPADGL TFFMVPPNSP DATA SEQUENCE QGEDGGNLGV FKPPEGDNAF AVEFDTFQNT WDPQVPHIGI DVNSIVSSKT DATA SEQUENCE LHFQLENGGV ANVVIKYDSP TKILNVVLAF HSVGTVYTLS NIVDLKQEFP DATA SEQUENCE NSEWVNVGLS ATTGYQKNAV ETHEIISWSF TSSLQE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.599 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 nan 29.700 nan 0.000 0.812 2 T N 0.986 115.546 114.554 0.011 0.000 3.097 2 T HA 0.572 4.921 4.350 -0.002 0.000 0.332 2 T C -1.729 172.992 174.700 0.035 0.000 1.269 2 T CA -0.435 61.670 62.100 0.007 0.000 1.076 2 T CB 1.591 70.451 68.868 -0.014 0.000 1.209 2 T HN 0.358 nan 8.240 nan 0.000 0.474 3 Q N 1.608 121.439 119.800 0.052 0.000 2.337 3 Q HA 0.804 5.142 4.340 -0.002 0.000 0.270 3 Q C -1.076 174.970 176.000 0.076 0.000 1.043 3 Q CA -0.891 54.975 55.803 0.104 0.000 0.794 3 Q CB 2.421 31.267 28.738 0.181 0.000 1.281 3 Q HN 0.572 nan 8.270 nan 0.000 0.446 4 S N 1.619 117.349 115.700 0.050 0.000 2.618 4 S HA 0.876 5.345 4.470 -0.002 0.000 0.277 4 S C -1.333 173.258 174.600 -0.015 0.000 1.138 4 S CA -0.811 57.355 58.200 -0.056 0.000 0.844 4 S CB 1.341 64.476 63.200 -0.108 0.000 1.127 4 S HN 0.599 nan 8.310 nan 0.000 0.474 5 F N -0.183 119.596 119.950 -0.285 0.000 2.690 5 F HA 0.788 5.314 4.527 -0.002 0.000 0.311 5 F C -1.568 173.893 175.800 -0.565 0.000 1.111 5 F CA -0.738 56.984 58.000 -0.462 0.000 1.003 5 F CB 1.045 39.635 39.000 -0.683 0.000 1.283 5 F HN 0.550 nan 8.300 nan 0.000 0.442 6 N N 2.055 120.493 118.700 -0.437 0.000 2.336 6 N HA 0.637 5.376 4.740 -0.002 0.000 0.290 6 N C -2.314 172.848 175.510 -0.580 0.000 1.058 6 N CA -0.670 52.114 53.050 -0.443 0.000 0.865 6 N CB 1.740 40.071 38.487 -0.260 0.000 1.581 6 N HN 0.609 nan 8.380 nan 0.000 0.480 7 F N 2.022 121.938 119.950 -0.056 0.000 2.552 7 F HA 0.269 4.795 4.527 -0.002 0.000 0.369 7 F C 0.631 176.273 175.800 -0.263 0.000 1.112 7 F CA -0.943 56.915 58.000 -0.237 0.000 1.129 7 F CB 1.270 39.981 39.000 -0.481 0.000 1.360 7 F HN 0.468 nan 8.300 nan 0.000 0.473 8 D N 0.234 120.551 120.400 -0.138 0.000 2.218 8 D HA -0.095 4.544 4.640 -0.002 0.000 0.204 8 D C 0.317 176.567 176.300 -0.082 0.000 0.976 8 D CA 1.501 55.417 54.000 -0.140 0.000 0.853 8 D CB -0.439 40.225 40.800 -0.227 0.000 0.939 8 D HN 0.601 nan 8.370 nan 0.000 0.481 9 H N -3.574 115.481 119.070 -0.025 0.000 2.987 9 H HA 0.503 5.058 4.556 -0.002 0.000 0.316 9 H C -1.823 173.438 175.328 -0.112 0.000 1.380 9 H CA -1.351 54.684 56.048 -0.021 0.000 1.160 9 H CB -0.232 29.575 29.762 0.075 0.000 1.865 9 H HN -0.209 nan 8.280 nan 0.000 0.521 10 F N 0.633 120.786 119.950 0.339 0.000 2.391 10 F HA 0.576 5.102 4.527 -0.002 0.000 0.359 10 F C 0.876 176.782 175.800 0.177 0.000 1.122 10 F CA 0.193 58.305 58.000 0.186 0.000 1.120 10 F CB 1.019 40.060 39.000 0.069 0.000 1.142 10 F HN 0.886 nan 8.300 nan 0.000 0.483 11 E N 1.605 121.999 120.200 0.323 0.000 2.266 11 E HA 0.571 4.919 4.350 -0.002 0.000 0.277 11 E C 0.063 176.761 176.600 0.163 0.000 1.018 11 E CA -0.331 56.204 56.400 0.224 0.000 0.840 11 E CB 0.355 30.178 29.700 0.206 0.000 1.082 11 E HN 0.762 nan 8.360 nan 0.000 0.395 12 E N 0.024 120.290 120.200 0.111 0.000 2.392 12 E HA 0.417 4.766 4.350 -0.002 0.000 0.264 12 E C 1.065 177.700 176.600 0.058 0.000 1.024 12 E CA 0.561 57.003 56.400 0.070 0.000 0.903 12 E CB -0.870 28.859 29.700 0.048 0.000 0.963 12 E HN 2.261 nan 8.360 nan 0.000 0.432 13 N N -0.623 118.099 118.700 0.037 0.000 2.735 13 N HA 0.073 4.811 4.740 -0.002 0.000 0.248 13 N C 0.612 176.143 175.510 0.036 0.000 1.083 13 N CA 1.652 54.717 53.050 0.026 0.000 0.703 13 N CB -2.253 36.246 38.487 0.020 0.000 1.005 13 N HN 2.131 nan 8.380 nan 0.000 0.550 14 S N -0.852 114.879 115.700 0.052 0.000 2.564 14 S HA 0.737 5.206 4.470 -0.002 0.000 0.278 14 S C 1.442 176.059 174.600 0.029 0.000 1.333 14 S CA 0.821 59.062 58.200 0.069 0.000 1.048 14 S CB 0.385 63.658 63.200 0.121 0.000 0.900 14 S HN 1.895 nan 8.310 nan 0.000 0.505 15 K N 1.207 121.619 120.400 0.021 0.000 2.504 15 K HA 0.241 4.560 4.320 -0.002 0.000 0.199 15 K C 0.877 177.437 176.600 -0.067 0.000 1.028 15 K CA 0.846 57.120 56.287 -0.022 0.000 1.164 15 K CB -0.609 31.879 32.500 -0.020 0.000 0.877 15 K HN 0.853 nan 8.250 nan 0.000 0.508 16 E N -0.925 119.250 120.200 -0.040 0.000 2.372 16 E HA 0.175 4.524 4.350 -0.002 0.000 0.201 16 E C -0.589 175.901 176.600 -0.183 0.000 0.938 16 E CA -0.334 55.984 56.400 -0.136 0.000 0.944 16 E CB 0.430 30.191 29.700 0.101 0.000 0.937 16 E HN 0.264 nan 8.360 nan 0.000 0.495 17 L N 1.270 122.449 121.223 -0.075 0.000 2.296 17 L HA 0.324 4.663 4.340 -0.002 0.000 0.286 17 L C 0.292 177.120 176.870 -0.070 0.000 1.023 17 L CA 0.015 54.815 54.840 -0.067 0.000 0.812 17 L CB 1.006 43.028 42.059 -0.062 0.000 1.223 17 L HN 0.026 nan 8.230 nan 0.000 0.421 18 N N 5.063 123.722 118.700 -0.067 0.000 3.170 18 N HA 0.399 5.138 4.740 -0.002 0.000 0.305 18 N C 0.198 175.683 175.510 -0.042 0.000 1.499 18 N CA -0.409 52.607 53.050 -0.057 0.000 1.110 18 N CB -0.428 38.022 38.487 -0.061 0.000 1.390 18 N HN 0.590 nan 8.380 nan 0.000 0.508 19 L N -0.177 121.017 121.223 -0.049 0.000 2.613 19 L HA -0.074 4.264 4.340 -0.002 0.000 0.304 19 L C 0.504 177.351 176.870 -0.039 0.000 1.266 19 L CA 0.717 55.526 54.840 -0.052 0.000 0.868 19 L CB 0.258 42.277 42.059 -0.066 0.000 1.111 19 L HN 0.612 nan 8.230 nan 0.000 0.515 20 Q N 3.144 122.922 119.800 -0.036 0.000 2.397 20 Q HA 0.557 4.895 4.340 -0.002 0.000 0.275 20 Q C -0.467 175.513 176.000 -0.034 0.000 1.090 20 Q CA -1.046 54.739 55.803 -0.030 0.000 0.809 20 Q CB 2.771 31.497 28.738 -0.020 0.000 1.362 20 Q HN 0.472 nan 8.270 nan 0.000 0.431 21 R N 0.337 120.818 120.500 -0.032 0.000 3.650 21 R HA -0.273 4.066 4.340 -0.002 0.000 0.550 21 R C 0.987 177.268 176.300 -0.033 0.000 0.241 21 R CA 1.142 57.224 56.100 -0.031 0.000 1.706 21 R CB -0.954 29.329 30.300 -0.028 0.000 0.943 21 R HN 0.803 nan 8.270 nan 0.000 0.591 22 Q N -0.128 119.655 119.800 -0.029 0.000 2.404 22 Q HA -0.116 4.222 4.340 -0.002 0.000 0.214 22 Q C 0.684 176.665 176.000 -0.032 0.000 0.992 22 Q CA 1.728 57.515 55.803 -0.027 0.000 0.899 22 Q CB -0.456 28.273 28.738 -0.016 0.000 0.921 22 Q HN 0.482 nan 8.270 nan 0.000 0.453 23 A N 1.885 124.681 122.820 -0.041 0.000 2.491 23 A HA 0.309 4.628 4.320 -0.002 0.000 0.261 23 A C 0.491 178.035 177.584 -0.067 0.000 1.101 23 A CA 0.241 52.242 52.037 -0.060 0.000 0.772 23 A CB 0.125 19.079 19.000 -0.076 0.000 1.043 23 A HN 0.320 nan 8.150 nan 0.000 0.501 24 S N 1.968 117.624 115.700 -0.073 0.000 2.806 24 S HA 0.812 5.280 4.470 -0.002 0.000 0.306 24 S C -0.665 173.885 174.600 -0.084 0.000 1.167 24 S CA -0.757 57.404 58.200 -0.065 0.000 0.847 24 S CB 1.075 64.250 63.200 -0.041 0.000 1.216 24 S HN 0.570 nan 8.310 nan 0.000 0.532 25 I N 1.291 121.827 120.570 -0.056 0.000 2.410 25 I HA 0.526 4.694 4.170 -0.002 0.000 0.286 25 I C 0.576 176.692 176.117 -0.002 0.000 1.009 25 I CA -0.836 60.438 61.300 -0.043 0.000 1.111 25 I CB 1.401 39.392 38.000 -0.015 0.000 1.262 25 I HN 0.977 nan 8.210 nan 0.000 0.443 26 K N 3.008 123.413 120.400 0.008 0.000 2.336 26 K HA 0.435 4.754 4.320 -0.002 0.000 0.262 26 K C 1.156 177.779 176.600 0.038 0.000 0.992 26 K CA 0.562 56.863 56.287 0.023 0.000 0.927 26 K CB -0.002 32.516 32.500 0.031 0.000 0.956 26 K HN 0.866 nan 8.250 nan 0.000 0.495 27 S N 0.001 115.718 115.700 0.029 0.000 2.447 27 S HA -0.086 4.383 4.470 -0.002 0.000 0.233 27 S C 2.152 176.769 174.600 0.027 0.000 1.006 27 S CA 1.750 59.966 58.200 0.026 0.000 0.957 27 S CB -0.854 62.356 63.200 0.017 0.000 0.773 27 S HN 1.172 nan 8.310 nan 0.000 0.507 28 N N 0.849 119.571 118.700 0.036 0.000 2.609 28 N HA 0.337 5.076 4.740 -0.002 0.000 0.190 28 N C 1.543 177.085 175.510 0.052 0.000 1.157 28 N CA 1.012 54.085 53.050 0.039 0.000 0.918 28 N CB -0.864 37.653 38.487 0.051 0.000 0.978 28 N HN 1.532 nan 8.380 nan 0.000 0.448 29 G N -1.525 107.322 108.800 0.079 0.000 2.171 29 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.238 29 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.238 29 G C -0.145 174.922 174.900 0.279 0.000 1.039 29 G CA 0.294 45.478 45.100 0.139 0.000 0.759 29 G HN 0.909 nan 8.290 nan 0.000 0.501 30 V N 0.274 120.324 119.914 0.227 0.000 2.769 30 V HA 0.735 4.854 4.120 -0.002 0.000 0.312 30 V C 0.179 176.323 176.094 0.083 0.000 1.061 30 V CA -1.008 61.440 62.300 0.246 0.000 0.931 30 V CB 1.922 33.840 31.823 0.160 0.000 1.010 30 V HN 0.501 nan 8.190 nan 0.000 0.433 31 L N 4.008 125.171 121.223 -0.101 0.000 2.260 31 L HA 0.483 4.822 4.340 -0.002 0.000 0.289 31 L C 0.082 176.842 176.870 -0.183 0.000 1.057 31 L CA 0.423 55.014 54.840 -0.415 0.000 0.811 31 L CB 0.889 42.290 42.059 -1.096 0.000 1.184 31 L HN 0.789 nan 8.230 nan 0.000 0.429 32 E N 4.702 124.831 120.200 -0.120 0.000 2.055 32 E HA 0.175 4.524 4.350 -0.002 0.000 0.274 32 E C 0.413 176.978 176.600 -0.059 0.000 0.949 32 E CA -0.273 56.097 56.400 -0.050 0.000 0.775 32 E CB 0.773 30.459 29.700 -0.022 0.000 1.097 32 E HN 0.869 nan 8.360 nan 0.000 0.404 33 L N 2.998 124.199 121.223 -0.036 0.000 2.093 33 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 33 L C 1.195 178.075 176.870 0.017 0.000 1.085 33 L CA 1.111 55.932 54.840 -0.031 0.000 0.755 33 L CB -0.144 41.893 42.059 -0.036 0.000 0.904 33 L HN 0.542 nan 8.230 nan 0.000 0.435 34 T N -3.138 111.454 114.554 0.064 0.000 2.921 34 T HA 0.585 4.933 4.350 -0.002 0.000 0.297 34 T C -0.386 174.328 174.700 0.023 0.000 1.013 34 T CA -0.852 61.286 62.100 0.063 0.000 0.990 34 T CB 1.764 70.723 68.868 0.152 0.000 1.023 34 T HN 0.037 nan 8.240 nan 0.000 0.447 35 K N 1.891 122.296 120.400 0.007 0.000 2.326 35 K HA 0.600 4.918 4.320 -0.002 0.000 0.275 35 K C 0.660 177.262 176.600 0.002 0.000 1.018 35 K CA -0.441 55.843 56.287 -0.004 0.000 0.962 35 K CB 0.502 32.992 32.500 -0.018 0.000 0.953 35 K HN 0.727 nan 8.250 nan 0.000 0.475 36 L N 0.787 122.013 121.223 0.005 0.000 2.515 36 L HA 0.235 4.574 4.340 -0.002 0.000 0.223 36 L C 0.625 177.516 176.870 0.036 0.000 1.079 36 L CA 1.623 56.480 54.840 0.029 0.000 0.857 36 L CB 0.573 42.648 42.059 0.027 0.000 1.050 36 L HN 0.950 nan 8.230 nan 0.000 0.476 37 T N -2.816 111.744 114.554 0.010 0.000 3.237 37 T HA 0.650 4.999 4.350 -0.002 0.000 0.319 37 T C -0.660 174.027 174.700 -0.022 0.000 1.037 37 T CA -0.256 61.843 62.100 -0.001 0.000 1.048 37 T CB 1.177 70.054 68.868 0.015 0.000 1.081 37 T HN 0.093 nan 8.240 nan 0.000 0.455 38 K N 0.509 120.881 120.400 -0.045 0.000 2.404 38 K HA 0.796 5.115 4.320 -0.002 0.000 0.257 38 K C 0.713 177.284 176.600 -0.049 0.000 1.026 38 K CA -0.190 56.066 56.287 -0.051 0.000 0.951 38 K CB -0.461 nan 32.500 nan 0.000 1.203 38 K HN 2.279 nan 8.250 nan 0.000 0.446 39 N N 0.277 118.957 118.700 -0.033 0.000 2.990 39 N HA 0.104 4.843 4.740 -0.002 0.000 0.247 39 N C 1.972 177.469 175.510 -0.021 0.000 1.096 39 N CA 1.692 54.725 53.050 -0.028 0.000 0.797 39 N CB -1.935 nan 38.487 nan 0.000 1.114 39 N HN 2.330 nan 8.380 nan 0.000 0.549 40 G N -3.529 105.263 108.800 -0.014 0.000 2.284 40 G HA2 0.291 4.250 3.960 -0.002 0.000 0.247 40 G HA3 0.291 4.250 3.960 -0.002 0.000 0.247 40 G C 1.171 176.071 174.900 -0.001 0.000 1.012 40 G CA 1.648 46.745 45.100 -0.005 0.000 0.618 40 G HN 2.313 nan 8.290 nan 0.000 0.521 41 V N 1.834 121.741 119.914 -0.012 0.000 2.481 41 V HA 0.773 4.892 4.120 -0.002 0.000 0.286 41 V C -1.435 174.650 176.094 -0.014 0.000 1.042 41 V CA -1.741 60.553 62.300 -0.010 0.000 0.928 41 V CB 1.087 32.893 31.823 -0.029 0.000 0.986 41 V HN 0.164 nan 8.190 nan 0.000 0.462 42 P HA 0.389 nan 4.420 nan 0.000 0.268 42 P C -0.615 176.677 177.300 -0.013 0.000 1.205 42 P CA 0.380 63.511 63.100 0.052 0.000 0.771 42 P CB 1.399 33.174 31.700 0.125 0.000 0.858 43 V N 0.077 119.972 119.914 -0.031 0.000 3.158 43 V HA 0.876 4.995 4.120 -0.002 0.000 0.311 43 V C -0.785 175.324 176.094 0.025 0.000 1.181 43 V CA -0.889 61.275 62.300 -0.227 0.000 1.054 43 V CB 1.789 33.440 31.823 -0.285 0.000 1.085 43 V HN 0.851 nan 8.190 nan 0.000 0.446 44 W N -1.362 119.935 121.300 -0.006 0.000 3.179 44 W HA 0.778 5.437 4.660 -0.002 0.000 0.372 44 W C -0.069 176.466 176.519 0.027 0.000 1.137 44 W CA -1.091 56.257 57.345 0.005 0.000 1.100 44 W CB 0.637 30.092 29.460 -0.009 0.000 1.503 44 W HN 0.700 nan 8.180 nan 0.000 0.601 45 K N 0.447 121.086 120.400 0.399 0.000 3.156 45 K HA -0.212 4.107 4.320 -0.002 0.000 0.266 45 K C 0.029 176.708 176.600 0.132 0.000 0.966 45 K CA 1.092 57.558 56.287 0.299 0.000 0.719 45 K CB -1.235 31.422 32.500 0.261 0.000 1.333 45 K HN 0.498 nan 8.250 nan 0.000 0.468 46 S N 0.303 116.073 115.700 0.116 0.000 2.554 46 S HA 0.464 4.933 4.470 -0.002 0.000 0.278 46 S C -0.252 174.394 174.600 0.076 0.000 1.242 46 S CA -0.203 58.034 58.200 0.062 0.000 1.051 46 S CB 1.345 64.574 63.200 0.050 0.000 0.986 46 S HN 0.231 nan 8.310 nan 0.000 0.502 47 T N 3.065 117.644 114.554 0.041 0.000 2.991 47 T HA 0.651 5.000 4.350 -0.002 0.000 0.303 47 T C -0.338 174.362 174.700 -0.001 0.000 1.015 47 T CA -0.674 61.442 62.100 0.026 0.000 1.007 47 T CB 1.486 70.365 68.868 0.018 0.000 1.034 47 T HN 0.775 nan 8.240 nan 0.000 0.446 48 G N 2.393 111.187 108.800 -0.010 0.000 2.687 48 G HA2 0.712 4.671 3.960 -0.002 0.000 0.301 48 G HA3 0.712 4.671 3.960 -0.002 0.000 0.301 48 G C -1.106 173.766 174.900 -0.047 0.000 1.416 48 G CA -0.793 44.289 45.100 -0.029 0.000 1.005 48 G HN 0.575 nan 8.290 nan 0.000 0.509 49 R N 0.210 120.685 120.500 -0.041 0.000 2.807 49 R HA 0.808 5.147 4.340 -0.002 0.000 0.276 49 R C -0.894 175.396 176.300 -0.016 0.000 0.979 49 R CA -0.840 55.256 56.100 -0.006 0.000 0.928 49 R CB 2.689 32.995 30.300 0.009 0.000 1.191 49 R HN 0.695 nan 8.270 nan 0.000 0.471 50 A N 2.709 125.523 122.820 -0.010 0.000 2.442 50 A HA 0.539 4.858 4.320 -0.002 0.000 0.284 50 A C -1.430 176.152 177.584 -0.003 0.000 1.058 50 A CA -0.565 51.443 52.037 -0.048 0.000 0.738 50 A CB 0.757 19.670 19.000 -0.144 0.000 1.242 50 A HN 0.373 nan 8.150 nan 0.000 0.421 51 L N 0.816 122.060 121.223 0.034 0.000 2.335 51 L HA 0.564 4.903 4.340 -0.002 0.000 0.268 51 L C -0.241 176.693 176.870 0.106 0.000 1.016 51 L CA -0.655 54.217 54.840 0.053 0.000 0.805 51 L CB 0.797 42.865 42.059 0.015 0.000 1.311 51 L HN 0.673 nan 8.230 nan 0.000 0.456 52 Y N 0.004 120.263 120.300 -0.068 0.000 2.335 52 Y HA 0.486 5.035 4.550 -0.002 0.000 0.339 52 Y C 1.083 176.888 175.900 -0.158 0.000 0.987 52 Y CA -0.416 57.552 58.100 -0.220 0.000 1.140 52 Y CB 1.617 39.731 38.460 -0.577 0.000 1.173 52 Y HN 0.733 nan 8.280 nan 0.000 0.486 53 A N 3.793 126.238 122.820 -0.625 0.000 1.929 53 A HA -0.207 4.112 4.320 -0.002 0.000 0.221 53 A C 1.200 178.592 177.584 -0.320 0.000 1.211 53 A CA 2.210 53.983 52.037 -0.441 0.000 0.657 53 A CB -1.400 17.332 19.000 -0.447 0.000 0.827 53 A HN 0.865 nan 8.150 nan 0.000 0.462 54 E N 0.533 120.496 120.200 -0.395 0.000 2.283 54 E HA 0.535 4.884 4.350 -0.002 0.000 0.278 54 E C -2.801 173.895 176.600 0.159 0.000 1.027 54 E CA -2.247 54.135 56.400 -0.031 0.000 0.843 54 E CB -0.186 29.577 29.700 0.105 0.000 1.062 54 E HN 0.405 nan 8.360 nan 0.000 0.401 55 P HA 0.256 nan 4.420 nan 0.000 0.276 55 P C -0.560 176.984 177.300 0.407 0.000 1.230 55 P CA -0.449 62.779 63.100 0.214 0.000 0.776 55 P CB 0.910 32.690 31.700 0.133 0.000 0.888 56 I N 3.307 124.034 120.570 0.263 0.000 2.365 56 I HA 0.204 4.372 4.170 -0.002 0.000 0.291 56 I C 0.841 176.974 176.117 0.026 0.000 1.004 56 I CA -0.936 60.469 61.300 0.174 0.000 1.311 56 I CB 0.544 38.558 38.000 0.023 0.000 1.401 56 I HN 0.353 nan 8.210 nan 0.000 0.491 57 K N 4.205 124.447 120.400 -0.264 0.000 2.285 57 K HA 0.300 4.619 4.320 -0.002 0.000 0.286 57 K C 0.963 177.337 176.600 -0.376 0.000 1.072 57 K CA -0.210 55.595 56.287 -0.804 0.000 0.913 57 K CB 0.866 32.625 32.500 -1.235 0.000 1.067 57 K HN 0.697 nan 8.250 nan 0.000 0.479 58 I N 1.462 121.852 120.570 -0.301 0.000 3.462 58 I HA 0.318 4.486 4.170 -0.002 0.000 0.290 58 I C 0.158 176.376 176.117 0.168 0.000 1.236 58 I CA -0.443 60.845 61.300 -0.020 0.000 1.418 58 I CB -1.189 36.822 38.000 0.018 0.000 1.102 58 I HN 0.721 nan 8.210 nan 0.000 0.441 59 W N -0.706 120.484 121.300 -0.182 0.000 3.248 59 W HA 0.630 5.289 4.660 -0.002 0.000 0.311 59 W C -2.264 174.171 176.519 -0.140 0.000 1.258 59 W CA -1.163 56.118 57.345 -0.106 0.000 1.191 59 W CB 0.685 30.128 29.460 -0.028 0.000 1.389 59 W HN -0.038 nan 8.180 nan 0.000 0.561 60 D N 1.603 122.020 120.400 0.028 0.000 2.303 60 D HA 0.221 4.859 4.640 -0.002 0.000 0.236 60 D C 1.367 177.689 176.300 0.037 0.000 1.068 60 D CA -0.041 53.897 54.000 -0.103 0.000 0.830 60 D CB 2.085 42.863 40.800 -0.038 0.000 1.109 60 D HN 0.376 nan 8.370 nan 0.000 0.496 61 S N 1.579 117.208 115.700 -0.119 0.000 2.442 61 S HA -0.173 4.296 4.470 -0.002 0.000 0.236 61 S C 1.622 176.291 174.600 0.114 0.000 1.007 61 S CA 1.547 59.785 58.200 0.062 0.000 0.965 61 S CB -0.319 62.855 63.200 -0.043 0.000 0.773 61 S HN 0.608 nan 8.310 nan 0.000 0.504 62 T N -0.517 114.074 114.554 0.063 0.000 3.039 62 T HA 0.031 4.380 4.350 -0.002 0.000 0.250 62 T C 2.025 176.764 174.700 0.065 0.000 1.052 62 T CA 1.020 63.156 62.100 0.060 0.000 1.125 62 T CB -0.707 68.183 68.868 0.036 0.000 0.908 62 T HN 0.583 nan 8.240 nan 0.000 0.473 63 T N -0.923 113.671 114.554 0.066 0.000 3.009 63 T HA 0.382 4.731 4.350 -0.002 0.000 0.258 63 T C 2.154 176.906 174.700 0.086 0.000 1.063 63 T CA 1.242 63.379 62.100 0.061 0.000 1.139 63 T CB -0.723 68.172 68.868 0.046 0.000 0.890 63 T HN 0.955 nan 8.240 nan 0.000 0.471 64 G N 1.536 110.421 108.800 0.141 0.000 2.199 64 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.254 64 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.254 64 G C 0.043 175.041 174.900 0.163 0.000 0.982 64 G CA 0.016 45.221 45.100 0.175 0.000 0.632 64 G HN 0.659 nan 8.290 nan 0.000 0.529 65 N N 0.462 119.241 118.700 0.132 0.000 2.492 65 N HA 0.382 5.121 4.740 -0.002 0.000 0.262 65 N C 0.406 176.014 175.510 0.163 0.000 1.202 65 N CA 0.351 53.465 53.050 0.106 0.000 0.926 65 N CB 1.529 40.053 38.487 0.061 0.000 1.078 65 N HN 0.222 nan 8.380 nan 0.000 0.454 66 V N 1.303 121.299 119.914 0.136 0.000 2.532 66 V HA 0.528 4.647 4.120 -0.002 0.000 0.295 66 V C 0.748 176.930 176.094 0.147 0.000 1.041 66 V CA -1.102 61.312 62.300 0.189 0.000 0.926 66 V CB 1.346 33.269 31.823 0.167 0.000 0.992 66 V HN 0.736 nan 8.190 nan 0.000 0.457 67 A N 3.437 126.372 122.820 0.192 0.000 2.346 67 A HA 0.669 4.988 4.320 -0.002 0.000 0.252 67 A C 0.320 178.026 177.584 0.204 0.000 1.089 67 A CA -0.233 51.901 52.037 0.161 0.000 0.797 67 A CB 0.298 19.398 19.000 0.166 0.000 1.047 67 A HN 0.849 nan 8.150 nan 0.000 0.494 68 S N 0.029 115.796 115.700 0.112 0.000 2.561 68 S HA 0.711 5.179 4.470 -0.002 0.000 0.303 68 S C -0.817 173.818 174.600 0.059 0.000 1.110 68 S CA -0.401 57.789 58.200 -0.017 0.000 1.034 68 S CB 0.868 63.975 63.200 -0.155 0.000 1.010 68 S HN 0.806 nan 8.310 nan 0.000 0.482 69 F N -0.128 119.805 119.950 -0.028 0.000 2.629 69 F HA 0.868 5.394 4.527 -0.002 0.000 0.316 69 F C -0.651 175.024 175.800 -0.208 0.000 1.081 69 F CA -1.049 56.822 58.000 -0.214 0.000 0.954 69 F CB 1.340 40.191 39.000 -0.249 0.000 1.337 69 F HN 0.539 nan 8.300 nan 0.000 0.474 70 E N 0.686 120.714 120.200 -0.287 0.000 2.304 70 E HA 0.463 4.812 4.350 -0.002 0.000 0.277 70 E C -1.938 174.549 176.600 -0.188 0.000 0.898 70 E CA -0.585 55.669 56.400 -0.243 0.000 0.764 70 E CB 2.328 31.891 29.700 -0.227 0.000 1.216 70 E HN 0.942 nan 8.360 nan 0.000 0.419 71 T N 3.360 117.917 114.554 0.006 0.000 2.912 71 T HA 0.628 4.977 4.350 -0.002 0.000 0.299 71 T C -1.265 173.547 174.700 0.186 0.000 1.052 71 T CA -0.556 61.645 62.100 0.168 0.000 0.996 71 T CB 0.951 70.145 68.868 0.544 0.000 1.070 71 T HN 0.489 nan 8.240 nan 0.000 0.465 72 R N 2.409 123.067 120.500 0.263 0.000 2.807 72 R HA 0.854 5.193 4.340 -0.002 0.000 0.276 72 R C -1.342 175.257 176.300 0.499 0.000 0.979 72 R CA -0.832 55.377 56.100 0.181 0.000 0.928 72 R CB 1.851 32.185 30.300 0.056 0.000 1.191 72 R HN 0.666 nan 8.270 nan 0.000 0.471 73 F N -2.428 117.676 119.950 0.257 0.000 2.725 73 F HA 0.532 5.058 4.527 -0.002 0.000 0.309 73 F C -1.438 174.441 175.800 0.132 0.000 1.132 73 F CA -0.964 57.219 58.000 0.304 0.000 0.957 73 F CB 1.431 40.650 39.000 0.365 0.000 1.286 73 F HN 0.261 nan 8.300 nan 0.000 0.440 74 S N 2.109 118.031 115.700 0.370 0.000 2.472 74 S HA 0.845 5.314 4.470 -0.002 0.000 0.303 74 S C -1.195 173.585 174.600 0.299 0.000 1.099 74 S CA -0.584 57.693 58.200 0.128 0.000 1.077 74 S CB 1.315 64.577 63.200 0.104 0.000 1.031 74 S HN 0.744 nan 8.310 nan 0.000 0.487 75 F N 0.625 120.659 119.950 0.139 0.000 2.613 75 F HA 0.835 5.361 4.527 -0.002 0.000 0.314 75 F C -0.984 174.891 175.800 0.126 0.000 1.075 75 F CA -1.396 56.692 58.000 0.147 0.000 0.945 75 F CB 1.226 40.304 39.000 0.131 0.000 1.310 75 F HN 0.444 nan 8.300 nan 0.000 0.467 76 N N 2.102 121.111 118.700 0.515 0.000 2.461 76 N HA 0.501 5.240 4.740 -0.002 0.000 0.284 76 N C -2.078 173.667 175.510 0.392 0.000 1.049 76 N CA -0.451 52.829 53.050 0.384 0.000 0.889 76 N CB 1.285 39.906 38.487 0.224 0.000 1.365 76 N HN 0.769 nan 8.380 nan 0.000 0.499 77 I N 2.481 123.307 120.570 0.428 0.000 2.382 77 I HA 0.466 4.634 4.170 -0.002 0.000 0.286 77 I C 0.394 176.623 176.117 0.186 0.000 1.002 77 I CA -0.486 60.995 61.300 0.302 0.000 1.135 77 I CB 1.725 39.947 38.000 0.370 0.000 1.288 77 I HN 0.680 nan 8.210 nan 0.000 0.448 78 T N 5.072 119.680 114.554 0.089 0.000 2.786 78 T HA 0.547 4.895 4.350 -0.002 0.000 0.283 78 T C -0.254 174.449 174.700 0.005 0.000 0.992 78 T CA -0.629 61.495 62.100 0.042 0.000 0.954 78 T CB 0.676 69.555 68.868 0.018 0.000 0.934 78 T HN 0.530 nan 8.240 nan 0.000 0.440 79 Q N 4.277 124.083 119.800 0.011 0.000 2.431 79 Q HA 0.266 4.605 4.340 -0.002 0.000 0.249 79 Q C -1.762 174.213 176.000 -0.042 0.000 1.025 79 Q CA -1.863 53.948 55.803 0.012 0.000 0.835 79 Q CB 1.787 30.552 28.738 0.044 0.000 1.207 79 Q HN 0.480 nan 8.270 nan 0.000 0.490 80 P HA -0.177 nan 4.420 nan 0.000 0.215 80 P C -0.610 176.450 177.300 -0.400 0.000 1.157 80 P CA 1.442 64.305 63.100 -0.395 0.000 0.863 80 P CB 0.187 31.420 31.700 -0.779 0.000 0.787 81 Y N -2.444 117.855 120.300 -0.002 0.000 2.519 81 Y HA 0.649 5.198 4.550 -0.002 0.000 0.324 81 Y C 1.478 177.375 175.900 -0.005 0.000 1.214 81 Y CA -0.985 57.112 58.100 -0.005 0.000 1.260 81 Y CB 0.252 38.706 38.460 -0.010 0.000 1.311 81 Y HN -0.245 nan 8.280 nan 0.000 0.505 82 A N -0.243 122.678 122.820 0.168 0.000 2.167 82 A HA 0.456 4.774 4.320 -0.002 0.000 0.208 82 A C -0.000 177.623 177.584 0.065 0.000 1.198 82 A CA 0.827 52.917 52.037 0.089 0.000 0.863 82 A CB -0.424 18.610 19.000 0.057 0.000 0.904 82 A HN 0.896 nan 8.150 nan 0.000 0.484 83 Y N -1.574 118.763 120.300 0.061 0.000 2.441 83 Y HA 0.640 5.188 4.550 -0.002 0.000 0.334 83 Y C -2.600 173.268 175.900 -0.054 0.000 1.061 83 Y CA -1.857 56.245 58.100 0.004 0.000 1.032 83 Y CB -0.151 38.309 38.460 -0.001 0.000 1.266 83 Y HN 0.318 nan 8.280 nan 0.000 0.441 84 P HA 0.641 nan 4.420 nan 0.000 0.282 84 P C 0.052 177.318 177.300 -0.057 0.000 1.249 84 P CA 0.513 63.564 63.100 -0.083 0.000 0.806 84 P CB 0.552 nan 31.700 nan 0.000 0.984 85 E N 3.063 123.257 120.200 -0.009 0.000 2.812 85 E HA 0.098 4.447 4.350 -0.002 0.000 0.276 85 E C -1.654 174.937 176.600 -0.015 0.000 0.946 85 E CA 0.256 56.678 56.400 0.036 0.000 0.971 85 E CB -1.106 28.669 29.700 0.125 0.000 0.960 85 E HN 0.650 nan 8.360 nan 0.000 0.479 86 P HA 0.606 nan 4.420 nan 0.000 0.276 86 P C -0.751 176.544 177.300 -0.009 0.000 1.244 86 P CA 0.433 63.545 63.100 0.020 0.000 0.801 86 P CB 1.430 33.173 31.700 0.073 0.000 1.006 87 A N 1.169 123.968 122.820 -0.034 0.000 2.601 87 A HA 0.481 4.800 4.320 -0.002 0.000 0.291 87 A C -0.498 177.133 177.584 0.079 0.000 1.075 87 A CA -0.369 51.650 52.037 -0.031 0.000 0.671 87 A CB 0.644 19.407 19.000 -0.395 0.000 1.277 87 A HN 0.389 nan 8.150 nan 0.000 0.417 88 D N -0.970 119.514 120.400 0.139 0.000 2.597 88 D HA 0.459 5.098 4.640 -0.002 0.000 0.261 88 D C 0.748 177.122 176.300 0.123 0.000 1.023 88 D CA 1.563 55.632 54.000 0.114 0.000 0.927 88 D CB 1.019 41.856 40.800 0.061 0.000 1.168 88 D HN 1.205 nan 8.370 nan 0.000 0.491 89 G N -0.401 108.432 108.800 0.055 0.000 2.324 89 G HA2 0.399 4.358 3.960 -0.002 0.000 0.293 89 G HA3 0.399 4.358 3.960 -0.002 0.000 0.293 89 G C -2.343 172.368 174.900 -0.316 0.000 1.297 89 G CA -0.804 44.271 45.100 -0.041 0.000 0.853 89 G HN 0.160 nan 8.290 nan 0.000 0.535 90 L N -0.722 120.374 121.223 -0.212 0.000 2.388 90 L HA 1.063 5.402 4.340 -0.002 0.000 0.264 90 L C 0.094 176.994 176.870 0.050 0.000 0.998 90 L CA 0.696 55.377 54.840 -0.265 0.000 0.817 90 L CB 1.968 43.756 42.059 -0.451 0.000 1.338 90 L HN 1.919 nan 8.230 nan 0.000 0.414 91 T N 1.398 115.991 114.554 0.066 0.000 2.957 91 T HA 0.503 4.852 4.350 -0.002 0.000 0.336 91 T C -1.277 173.589 174.700 0.276 0.000 1.462 91 T CA -0.345 61.908 62.100 0.254 0.000 1.073 91 T CB 0.432 69.421 68.868 0.201 0.000 1.319 91 T HN 0.717 nan 8.240 nan 0.000 0.485 92 F N 4.182 124.286 119.950 0.256 0.000 2.379 92 F HA 0.848 5.374 4.527 -0.002 0.000 0.332 92 F C -0.659 175.333 175.800 0.320 0.000 1.096 92 F CA -0.983 57.127 58.000 0.183 0.000 1.105 92 F CB 0.673 39.889 39.000 0.359 0.000 1.189 92 F HN 0.723 nan 8.300 nan 0.000 0.515 93 F N 3.609 123.152 119.950 -0.678 0.000 2.693 93 F HA 0.720 5.245 4.527 -0.002 0.000 0.309 93 F C -2.076 173.502 175.800 -0.371 0.000 1.129 93 F CA -1.582 56.228 58.000 -0.315 0.000 0.948 93 F CB 1.481 40.356 39.000 -0.209 0.000 1.315 93 F HN 0.366 nan 8.300 nan 0.000 0.447 94 M N 3.905 123.585 119.600 0.133 0.000 2.263 94 M HA 0.688 5.166 4.480 -0.002 0.000 0.295 94 M C -1.222 175.285 176.300 0.344 0.000 1.028 94 M CA -0.977 54.345 55.300 0.037 0.000 0.921 94 M CB 2.332 34.929 32.600 -0.005 0.000 1.601 94 M HN 0.715 nan 8.290 nan 0.000 0.440 95 V N 0.806 120.873 119.914 0.254 0.000 3.102 95 V HA 0.819 4.938 4.120 -0.002 0.000 0.312 95 V C -3.115 173.116 176.094 0.228 0.000 1.135 95 V CA -2.516 59.981 62.300 0.330 0.000 1.022 95 V CB 1.869 33.849 31.823 0.262 0.000 1.056 95 V HN 0.533 nan 8.190 nan 0.000 0.436 96 P HA 0.441 nan 4.420 nan 0.000 0.274 96 P C -2.802 174.575 177.300 0.129 0.000 1.246 96 P CA -1.395 61.826 63.100 0.202 0.000 0.795 96 P CB -0.139 31.700 31.700 0.232 0.000 1.006 97 P HA 0.113 nan 4.420 nan 0.000 0.272 97 P C 0.122 177.447 177.300 0.041 0.000 1.223 97 P CA 0.864 63.996 63.100 0.053 0.000 0.784 97 P CB -0.404 31.308 31.700 0.021 0.000 0.923 98 N N -0.636 118.077 118.700 0.022 0.000 2.696 98 N HA -0.166 4.572 4.740 -0.002 0.000 0.256 98 N C -0.012 175.514 175.510 0.026 0.000 1.031 98 N CA 0.954 54.013 53.050 0.014 0.000 0.730 98 N CB -2.137 36.351 38.487 0.002 0.000 0.894 98 N HN 0.494 nan 8.380 nan 0.000 0.544 99 S N 0.228 115.948 115.700 0.033 0.000 2.536 99 S HA 0.829 5.298 4.470 -0.002 0.000 0.298 99 S C -2.073 172.533 174.600 0.008 0.000 1.083 99 S CA -0.515 57.704 58.200 0.032 0.000 0.995 99 S CB 1.259 64.493 63.200 0.056 0.000 1.058 99 S HN 0.716 nan 8.310 nan 0.000 0.488 100 P HA 0.137 nan 4.420 nan 0.000 0.270 100 P C -0.922 176.348 177.300 -0.049 0.000 1.227 100 P CA -0.269 62.819 63.100 -0.020 0.000 0.788 100 P CB 0.377 32.068 31.700 -0.015 0.000 0.926 101 Q N -0.531 119.235 119.800 -0.057 0.000 2.227 101 Q HA 0.490 4.829 4.340 -0.002 0.000 0.245 101 Q C 0.676 176.615 176.000 -0.102 0.000 0.926 101 Q CA -0.638 55.107 55.803 -0.096 0.000 0.895 101 Q CB 1.207 29.899 28.738 -0.077 0.000 1.230 101 Q HN 0.637 nan 8.270 nan 0.000 0.450 102 G N 0.166 108.871 108.800 -0.160 0.000 2.562 102 G HA2 0.420 4.379 3.960 -0.002 0.000 0.275 102 G HA3 0.420 4.379 3.960 -0.002 0.000 0.275 102 G C -0.471 174.401 174.900 -0.047 0.000 1.196 102 G CA -0.226 44.803 45.100 -0.119 0.000 0.908 102 G HN 0.681 nan 8.290 nan 0.000 0.524 103 E N -0.983 119.225 120.200 0.013 0.000 2.349 103 E HA 0.500 4.848 4.350 -0.002 0.000 0.265 103 E C 0.750 177.403 176.600 0.089 0.000 1.064 103 E CA 0.193 56.631 56.400 0.063 0.000 0.886 103 E CB -0.415 29.347 29.700 0.104 0.000 1.036 103 E HN 1.067 nan 8.360 nan 0.000 0.413 104 D N -0.235 120.248 120.400 0.139 0.000 2.151 104 D HA 0.382 5.021 4.640 -0.002 0.000 0.235 104 D C 1.576 177.953 176.300 0.128 0.000 1.365 104 D CA 1.471 55.574 54.000 0.172 0.000 0.925 104 D CB -0.675 40.300 40.800 0.292 0.000 1.316 104 D HN 1.706 nan 8.370 nan 0.000 0.531 105 G N -1.257 107.591 108.800 0.080 0.000 2.698 105 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.337 105 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.337 105 G C 1.883 176.747 174.900 -0.060 0.000 1.286 105 G CA 2.130 47.141 45.100 -0.148 0.000 1.000 105 G HN 1.903 nan 8.290 nan 0.000 0.547 106 G N 0.138 108.885 108.800 -0.088 0.000 2.550 106 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.222 106 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.222 106 G C 1.359 176.419 174.900 0.267 0.000 1.113 106 G CA 1.489 46.696 45.100 0.178 0.000 0.748 106 G HN 0.724 nan 8.290 nan 0.000 0.585 107 N N 0.496 119.304 118.700 0.181 0.000 2.449 107 N HA 0.099 4.838 4.740 -0.002 0.000 0.191 107 N C 0.731 176.327 175.510 0.143 0.000 1.161 107 N CA 0.284 53.434 53.050 0.168 0.000 0.863 107 N CB 0.247 38.813 38.487 0.133 0.000 0.980 107 N HN 0.314 nan 8.380 nan 0.000 0.458 108 L N -0.513 120.765 121.223 0.092 0.000 4.137 108 L HA -0.285 4.054 4.340 -0.002 0.000 0.421 108 L C 0.897 177.728 176.870 -0.065 0.000 1.162 108 L CA 0.536 55.391 54.840 0.024 0.000 0.978 108 L CB -2.410 39.683 42.059 0.055 0.000 1.957 108 L HN 0.334 nan 8.230 nan 0.000 0.978 109 G N -1.856 106.910 108.800 -0.057 0.000 2.249 109 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.273 109 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.273 109 G C 0.455 175.171 174.900 -0.307 0.000 1.036 109 G CA 0.348 45.366 45.100 -0.135 0.000 0.824 109 G HN 0.369 nan 8.290 nan 0.000 0.504 110 V N -1.894 117.833 119.914 -0.311 0.000 3.102 110 V HA 0.448 4.566 4.120 -0.002 0.000 0.225 110 V C 0.880 176.615 176.094 -0.598 0.000 1.301 110 V CA 0.896 62.820 62.300 -0.628 0.000 1.308 110 V CB -0.096 31.230 31.823 -0.829 0.000 1.129 110 V HN 0.204 nan 8.190 nan 0.000 0.502 111 F N 1.079 120.937 119.950 -0.153 0.000 2.450 111 F HA 0.770 5.296 4.527 -0.002 0.000 0.328 111 F C 0.398 176.139 175.800 -0.099 0.000 1.068 111 F CA -0.504 57.421 58.000 -0.126 0.000 1.007 111 F CB 0.785 39.693 39.000 -0.154 0.000 1.251 111 F HN -0.018 nan 8.300 nan 0.000 0.492 112 K N 0.674 121.142 120.400 0.114 0.000 2.385 112 K HA 0.623 4.942 4.320 -0.002 0.000 0.248 112 K C -2.514 174.102 176.600 0.026 0.000 0.955 112 K CA -1.683 54.634 56.287 0.051 0.000 0.816 112 K CB 0.511 33.026 32.500 0.025 0.000 1.250 112 K HN 0.389 nan 8.250 nan 0.000 0.434 113 P HA 0.018 nan 4.420 nan 0.000 0.211 113 P C -1.252 176.041 177.300 -0.012 0.000 1.179 113 P CA 1.605 64.699 63.100 -0.010 0.000 0.910 113 P CB -0.990 30.723 31.700 0.022 0.000 0.785 114 P HA 0.261 nan 4.420 nan 0.000 0.264 114 P C 0.163 177.463 177.300 -0.001 0.000 1.193 114 P CA 0.418 63.519 63.100 0.002 0.000 0.763 114 P CB -0.546 31.159 31.700 0.008 0.000 0.810 115 E N 1.887 122.082 120.200 -0.008 0.000 3.400 115 E HA 0.263 4.612 4.350 -0.002 0.000 0.290 115 E C 1.496 178.099 176.600 0.005 0.000 1.464 115 E CA 0.667 57.062 56.400 -0.007 0.000 1.555 115 E CB -1.145 nan 29.700 nan 0.000 1.262 115 E HN 0.811 nan 8.360 nan 0.000 0.452 116 G N -0.565 108.242 108.800 0.012 0.000 2.559 116 G HA2 0.284 4.242 3.960 -0.002 0.000 0.209 116 G HA3 0.284 4.242 3.960 -0.002 0.000 0.209 116 G C 0.905 175.817 174.900 0.020 0.000 1.151 116 G CA 0.686 45.795 45.100 0.015 0.000 0.824 116 G HN 0.841 nan 8.290 nan 0.000 0.543 117 D N 0.320 120.735 120.400 0.024 0.000 2.414 117 D HA 0.416 5.054 4.640 -0.002 0.000 0.242 117 D C -0.253 176.064 176.300 0.029 0.000 1.129 117 D CA -0.272 53.739 54.000 0.019 0.000 0.885 117 D CB 0.504 41.298 40.800 -0.009 0.000 1.198 117 D HN 0.285 nan 8.370 nan 0.000 0.437 118 N N 0.067 118.780 118.700 0.021 0.000 2.511 118 N HA 0.586 5.325 4.740 -0.002 0.000 0.249 118 N C -0.929 174.585 175.510 0.007 0.000 0.971 118 N CA 0.103 53.148 53.050 -0.008 0.000 0.938 118 N CB 1.226 39.716 38.487 0.005 0.000 1.131 118 N HN 0.838 nan 8.380 nan 0.000 0.505 119 A N 2.460 125.273 122.820 -0.012 0.000 2.610 119 A HA 0.692 5.011 4.320 -0.002 0.000 0.291 119 A C -1.983 175.747 177.584 0.243 0.000 1.086 119 A CA -0.719 51.373 52.037 0.092 0.000 0.677 119 A CB 0.764 19.658 19.000 -0.177 0.000 1.278 119 A HN 0.562 nan 8.150 nan 0.000 0.414 120 F N 0.316 120.449 119.950 0.305 0.000 2.576 120 F HA 0.834 5.360 4.527 -0.002 0.000 0.313 120 F C -0.239 175.800 175.800 0.397 0.000 1.078 120 F CA 0.254 58.482 58.000 0.381 0.000 0.921 120 F CB 2.078 41.394 39.000 0.527 0.000 1.232 120 F HN 1.371 nan 8.300 nan 0.000 0.459 121 A N 3.685 126.202 122.820 -0.504 0.000 2.594 121 A HA 0.629 4.947 4.320 -0.002 0.000 0.296 121 A C -2.282 175.167 177.584 -0.226 0.000 1.056 121 A CA -0.682 51.297 52.037 -0.097 0.000 0.693 121 A CB 1.256 20.371 19.000 0.192 0.000 1.278 121 A HN 0.674 nan 8.150 nan 0.000 0.408 122 V N 2.721 122.720 119.914 0.141 0.000 2.347 122 V HA 0.472 4.591 4.120 -0.002 0.000 0.280 122 V C 0.114 176.276 176.094 0.113 0.000 1.021 122 V CA -0.117 62.242 62.300 0.098 0.000 0.847 122 V CB 1.081 33.067 31.823 0.272 0.000 0.990 122 V HN 0.994 nan 8.190 nan 0.000 0.444 123 E N 4.196 124.355 120.200 -0.068 0.000 2.212 123 E HA 0.644 4.993 4.350 -0.002 0.000 0.270 123 E C -1.537 174.854 176.600 -0.348 0.000 0.956 123 E CA -0.767 55.613 56.400 -0.033 0.000 0.825 123 E CB 1.822 31.562 29.700 0.067 0.000 1.167 123 E HN 0.400 nan 8.360 nan 0.000 0.400 124 F N 1.260 121.276 119.950 0.109 0.000 2.449 124 F HA 0.211 4.737 4.527 -0.002 0.000 0.344 124 F C -0.237 175.600 175.800 0.062 0.000 1.180 124 F CA -0.951 57.138 58.000 0.148 0.000 1.209 124 F CB 0.923 39.956 39.000 0.055 0.000 1.440 124 F HN 0.436 nan 8.300 nan 0.000 0.526 125 D N 1.388 121.802 120.400 0.023 0.000 2.401 125 D HA 0.060 4.698 4.640 -0.002 0.000 0.254 125 D C 1.131 177.306 176.300 -0.209 0.000 1.192 125 D CA 0.443 54.347 54.000 -0.161 0.000 0.885 125 D CB 1.258 41.766 40.800 -0.487 0.000 1.147 125 D HN 0.529 nan 8.370 nan 0.000 0.478 126 T N 0.874 115.405 114.554 -0.038 0.000 3.054 126 T HA 0.161 4.509 4.350 -0.002 0.000 0.255 126 T C 0.308 175.045 174.700 0.061 0.000 1.035 126 T CA -0.458 61.637 62.100 -0.010 0.000 0.941 126 T CB 0.070 68.998 68.868 0.100 0.000 1.026 126 T HN 0.225 nan 8.240 nan 0.000 0.533 127 F N 2.277 122.153 119.950 -0.123 0.000 2.547 127 F HA 0.512 5.038 4.527 -0.002 0.000 0.316 127 F C -0.519 175.201 175.800 -0.132 0.000 1.121 127 F CA -1.658 56.275 58.000 -0.110 0.000 0.911 127 F CB 2.250 41.195 39.000 -0.092 0.000 1.179 127 F HN -0.051 nan 8.300 nan 0.000 0.443 128 Q N 5.118 124.276 119.800 -1.070 0.000 2.423 128 Q HA 0.271 4.609 4.340 -0.002 0.000 0.235 128 Q C -0.755 174.581 176.000 -1.107 0.000 1.100 128 Q CA -0.280 55.020 55.803 -0.839 0.000 0.908 128 Q CB 0.062 28.502 28.738 -0.497 0.000 1.312 128 Q HN 0.753 nan 8.270 nan 0.000 0.497 129 N N 0.385 118.521 118.700 -0.940 0.000 2.332 129 N HA 0.045 4.783 4.740 -0.002 0.000 0.282 129 N C 1.117 176.117 175.510 -0.850 0.000 1.288 129 N CA 0.565 53.025 53.050 -0.984 0.000 0.949 129 N CB 0.328 37.898 38.487 -1.528 0.000 1.108 129 N HN 0.610 nan 8.380 nan 0.000 0.542 130 T N -3.172 110.901 114.554 -0.802 0.000 2.962 130 T HA -0.108 4.241 4.350 -0.002 0.000 0.270 130 T C 1.158 175.705 174.700 -0.256 0.000 1.088 130 T CA 1.049 62.909 62.100 -0.399 0.000 1.127 130 T CB -0.451 68.304 68.868 -0.189 0.000 0.883 130 T HN 0.760 nan 8.240 nan 0.000 0.493 131 W N 0.867 122.127 121.300 -0.067 0.000 3.220 131 W HA 0.538 5.197 4.660 -0.002 0.000 0.328 131 W C -0.620 175.852 176.519 -0.079 0.000 1.205 131 W CA -1.357 55.946 57.345 -0.071 0.000 1.773 131 W CB -0.115 29.302 29.460 -0.073 0.000 1.086 131 W HN -0.106 nan 8.180 nan 0.000 0.622 132 D N 1.655 121.926 120.400 -0.215 0.000 2.294 132 D HA 0.317 4.956 4.640 -0.002 0.000 0.250 132 D C -2.130 174.122 176.300 -0.079 0.000 1.058 132 D CA -1.327 52.645 54.000 -0.045 0.000 0.950 132 D CB 1.651 42.431 40.800 -0.032 0.000 1.158 132 D HN -0.182 nan 8.370 nan 0.000 0.453 133 P HA 0.288 nan 4.420 nan 0.000 0.301 133 P C -0.592 176.724 177.300 0.028 0.000 1.309 133 P CA -0.315 62.736 63.100 -0.082 0.000 0.782 133 P CB 0.188 31.790 31.700 -0.164 0.000 1.282 134 Q N -0.538 119.287 119.800 0.042 0.000 2.414 134 Q HA 0.392 4.730 4.340 -0.002 0.000 0.288 134 Q C 0.186 176.338 176.000 0.254 0.000 1.086 134 Q CA 0.161 56.021 55.803 0.095 0.000 0.943 134 Q CB -1.029 27.741 28.738 0.053 0.000 1.282 134 Q HN 0.406 nan 8.270 nan 0.000 0.438 135 V N -0.830 119.153 119.914 0.114 0.000 3.019 135 V HA 0.901 5.020 4.120 -0.002 0.000 0.317 135 V C -2.446 173.553 176.094 -0.158 0.000 1.094 135 V CA -2.257 60.014 62.300 -0.048 0.000 1.000 135 V CB 1.765 33.477 31.823 -0.185 0.000 1.060 135 V HN 0.979 nan 8.190 nan 0.000 0.443 136 P HA 0.438 nan 4.420 nan 0.000 0.278 136 P C -1.213 175.663 177.300 -0.707 0.000 1.258 136 P CA 0.128 62.843 63.100 -0.641 0.000 0.811 136 P CB 0.761 31.972 31.700 -0.814 0.000 1.063 137 H N -1.120 117.807 119.070 -0.238 0.000 3.008 137 H HA 0.559 5.114 4.556 -0.002 0.000 0.354 137 H C -0.985 174.510 175.328 0.277 0.000 1.252 137 H CA -1.137 54.934 56.048 0.037 0.000 1.117 137 H CB 0.967 30.743 29.762 0.023 0.000 1.857 137 H HN 0.191 nan 8.280 nan 0.000 0.547 138 I N 1.123 121.929 120.570 0.393 0.000 2.385 138 I HA 0.476 4.645 4.170 -0.002 0.000 0.294 138 I C 0.428 176.575 176.117 0.050 0.000 0.988 138 I CA -0.383 60.922 61.300 0.008 0.000 1.265 138 I CB 1.784 39.724 38.000 -0.100 0.000 1.388 138 I HN 0.752 nan 8.210 nan 0.000 0.480 139 G N 6.230 115.002 108.800 -0.047 0.000 2.620 139 G HA2 0.711 4.669 3.960 -0.002 0.000 0.301 139 G HA3 0.711 4.669 3.960 -0.002 0.000 0.301 139 G C -1.042 173.820 174.900 -0.063 0.000 1.347 139 G CA -0.494 44.604 45.100 -0.003 0.000 0.971 139 G HN 0.477 nan 8.290 nan 0.000 0.488 140 I N 2.128 122.668 120.570 -0.049 0.000 2.337 140 I HA 0.204 4.372 4.170 -0.002 0.000 0.285 140 I C -0.941 175.108 176.117 -0.113 0.000 1.041 140 I CA -0.740 60.519 61.300 -0.068 0.000 1.199 140 I CB 1.444 39.466 38.000 0.037 0.000 1.370 140 I HN 0.229 nan 8.210 nan 0.000 0.470 141 D N 6.913 127.190 120.400 -0.205 0.000 2.359 141 D HA 0.235 4.873 4.640 -0.002 0.000 0.230 141 D C -0.203 176.029 176.300 -0.114 0.000 1.118 141 D CA -0.123 53.775 54.000 -0.170 0.000 0.844 141 D CB 2.248 42.972 40.800 -0.126 0.000 1.059 141 D HN 0.070 nan 8.370 nan 0.000 0.493 142 V N 3.979 123.885 119.914 -0.014 0.000 2.257 142 V HA 0.172 4.290 4.120 -0.002 0.000 0.269 142 V C 0.390 176.522 176.094 0.064 0.000 1.040 142 V CA -0.829 61.553 62.300 0.138 0.000 0.813 142 V CB 0.010 31.936 31.823 0.172 0.000 1.065 142 V HN 0.539 nan 8.190 nan 0.000 0.457 143 N N 1.730 120.524 118.700 0.157 0.000 2.776 143 N HA -0.176 4.563 4.740 -0.002 0.000 0.250 143 N C -0.027 175.483 175.510 -0.000 0.000 1.112 143 N CA 1.506 54.635 53.050 0.132 0.000 0.733 143 N CB -0.753 37.736 38.487 0.002 0.000 1.097 143 N HN 0.835 nan 8.380 nan 0.000 0.558 144 S N -2.270 113.252 115.700 -0.297 0.000 2.580 144 S HA 0.619 5.088 4.470 -0.002 0.000 0.281 144 S C 0.954 174.805 174.600 -1.248 0.000 1.129 144 S CA 0.028 57.828 58.200 -0.665 0.000 0.862 144 S CB 0.769 63.742 63.200 -0.379 0.000 1.090 144 S HN 0.331 nan 8.310 nan 0.000 0.451 145 I N 2.388 122.177 120.570 -1.302 0.000 2.756 145 I HA 0.308 4.476 4.170 -0.002 0.000 0.262 145 I C 0.948 176.631 176.117 -0.723 0.000 1.225 145 I CA 1.176 61.798 61.300 -1.131 0.000 1.472 145 I CB -0.925 36.456 38.000 -1.031 0.000 1.094 145 I HN 0.549 nan 8.210 nan 0.000 0.454 146 V N 2.761 122.295 119.914 -0.634 0.000 2.387 146 V HA 0.247 4.366 4.120 -0.002 0.000 0.260 146 V C 0.840 176.796 176.094 -0.230 0.000 1.054 146 V CA -0.550 61.545 62.300 -0.341 0.000 0.967 146 V CB -0.334 31.335 31.823 -0.256 0.000 1.036 146 V HN 0.590 nan 8.190 nan 0.000 0.481 147 S N 3.592 119.206 115.700 -0.143 0.000 2.549 147 S HA 0.026 4.495 4.470 -0.002 0.000 0.286 147 S C 1.448 176.001 174.600 -0.078 0.000 1.314 147 S CA 0.070 58.206 58.200 -0.107 0.000 1.062 147 S CB 0.964 64.122 63.200 -0.070 0.000 0.865 147 S HN 1.007 nan 8.310 nan 0.000 0.498 148 S N 1.085 116.753 115.700 -0.053 0.000 2.489 148 S HA 0.148 4.617 4.470 -0.002 0.000 0.228 148 S C 0.448 175.041 174.600 -0.011 0.000 0.995 148 S CA 0.386 58.571 58.200 -0.025 0.000 0.934 148 S CB -0.025 63.178 63.200 0.004 0.000 0.771 148 S HN 0.517 nan 8.310 nan 0.000 0.522 149 K N 1.437 121.829 120.400 -0.013 0.000 2.543 149 K HA 0.428 4.746 4.320 -0.002 0.000 0.255 149 K C -1.255 175.334 176.600 -0.019 0.000 0.934 149 K CA -0.007 56.278 56.287 -0.004 0.000 0.810 149 K CB 2.268 34.783 32.500 0.026 0.000 1.315 149 K HN 0.393 nan 8.250 nan 0.000 0.433 150 T N -0.537 114.001 114.554 -0.027 0.000 2.883 150 T HA 0.756 5.104 4.350 -0.002 0.000 0.301 150 T C -1.288 173.428 174.700 0.026 0.000 1.158 150 T CA -0.900 61.176 62.100 -0.039 0.000 1.007 150 T CB 1.736 70.487 68.868 -0.194 0.000 1.186 150 T HN 0.308 nan 8.240 nan 0.000 0.499 151 L N 1.942 123.221 121.223 0.093 0.000 2.516 151 L HA 0.435 4.774 4.340 -0.002 0.000 0.267 151 L C -0.729 176.294 176.870 0.255 0.000 0.957 151 L CA -0.500 54.440 54.840 0.166 0.000 0.860 151 L CB 1.831 43.993 42.059 0.173 0.000 1.265 151 L HN 1.039 nan 8.230 nan 0.000 0.403 152 H N 5.037 124.194 119.070 0.144 0.000 2.803 152 H HA 0.375 4.929 4.556 -0.002 0.000 0.330 152 H C -1.548 173.840 175.328 0.100 0.000 1.057 152 H CA 0.226 56.338 56.048 0.105 0.000 1.458 152 H CB 0.723 30.515 29.762 0.050 0.000 1.470 152 H HN 0.577 nan 8.280 nan 0.000 0.560 153 F N 0.957 120.534 119.950 -0.622 0.000 2.578 153 F HA 0.502 5.028 4.527 -0.002 0.000 0.311 153 F C -0.742 174.723 175.800 -0.558 0.000 1.094 153 F CA -1.126 56.413 58.000 -0.768 0.000 0.923 153 F CB 0.653 38.995 39.000 -1.095 0.000 1.230 153 F HN 0.500 nan 8.300 nan 0.000 0.450 154 Q N 3.393 123.144 119.800 -0.081 0.000 2.307 154 Q HA 0.558 4.896 4.340 -0.002 0.000 0.259 154 Q C -1.119 174.930 176.000 0.082 0.000 0.998 154 Q CA -0.631 55.166 55.803 -0.010 0.000 0.923 154 Q CB 0.961 29.799 28.738 0.168 0.000 1.196 154 Q HN 0.904 nan 8.270 nan 0.000 0.416 155 L N 1.853 123.041 121.223 -0.058 0.000 2.380 155 L HA 0.369 4.708 4.340 -0.002 0.000 0.273 155 L C -0.211 176.532 176.870 -0.211 0.000 1.138 155 L CA -0.086 54.781 54.840 0.045 0.000 0.832 155 L CB 1.491 43.625 42.059 0.124 0.000 1.124 155 L HN 0.638 nan 8.230 nan 0.000 0.454 156 E N 4.098 123.952 120.200 -0.577 0.000 2.081 156 E HA 0.140 4.488 4.350 -0.002 0.000 0.281 156 E C -0.676 175.830 176.600 -0.157 0.000 0.986 156 E CA -0.313 55.829 56.400 -0.430 0.000 0.796 156 E CB 0.537 29.840 29.700 -0.661 0.000 1.085 156 E HN 0.497 nan 8.360 nan 0.000 0.398 157 N N 1.209 119.870 118.700 -0.064 0.000 2.440 157 N HA -0.025 4.713 4.740 -0.002 0.000 0.265 157 N C 0.963 176.485 175.510 0.020 0.000 1.239 157 N CA 1.219 54.272 53.050 0.004 0.000 0.909 157 N CB 0.564 39.049 38.487 -0.003 0.000 1.066 157 N HN 0.733 nan 8.380 nan 0.000 0.474 158 G N 1.998 110.837 108.800 0.064 0.000 2.155 158 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.257 158 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.257 158 G C 0.487 175.437 174.900 0.084 0.000 0.983 158 G CA 0.406 45.548 45.100 0.071 0.000 0.676 158 G HN 0.855 nan 8.290 nan 0.000 0.528 159 G N -1.315 107.542 108.800 0.095 0.000 2.462 159 G HA2 0.658 4.616 3.960 -0.002 0.000 0.319 159 G HA3 0.658 4.616 3.960 -0.002 0.000 0.319 159 G C -0.044 174.970 174.900 0.190 0.000 1.171 159 G CA -0.062 45.109 45.100 0.118 0.000 0.920 159 G HN 0.912 nan 8.290 nan 0.000 0.499 160 V N 0.872 120.881 119.914 0.157 0.000 2.432 160 V HA 0.535 4.653 4.120 -0.002 0.000 0.271 160 V C 0.786 176.855 176.094 -0.042 0.000 1.046 160 V CA -0.598 61.745 62.300 0.071 0.000 0.945 160 V CB 0.493 32.353 31.823 0.061 0.000 0.992 160 V HN 0.952 nan 8.190 nan 0.000 0.471 161 A N 5.067 127.643 122.820 -0.407 0.000 2.306 161 A HA 0.633 4.951 4.320 -0.002 0.000 0.314 161 A C 0.001 177.078 177.584 -0.845 0.000 1.164 161 A CA -0.719 50.712 52.037 -1.010 0.000 0.822 161 A CB 0.487 18.328 19.000 -1.932 0.000 1.130 161 A HN 0.793 nan 8.150 nan 0.000 0.496 162 N N 1.295 119.524 118.700 -0.785 0.000 2.443 162 N HA 0.445 5.184 4.740 -0.002 0.000 0.269 162 N C -1.331 173.843 175.510 -0.561 0.000 0.985 162 N CA -0.158 52.575 53.050 -0.528 0.000 0.921 162 N CB 1.999 40.250 38.487 -0.393 0.000 1.195 162 N HN 0.344 nan 8.380 nan 0.000 0.492 163 V N 2.224 121.787 119.914 -0.585 0.000 2.667 163 V HA 0.539 4.658 4.120 -0.002 0.000 0.308 163 V C -0.034 175.810 176.094 -0.415 0.000 1.048 163 V CA -0.664 61.286 62.300 -0.584 0.000 0.928 163 V CB 2.235 33.440 31.823 -1.031 0.000 1.004 163 V HN 0.269 nan 8.190 nan 0.000 0.444 164 V N 5.406 125.178 119.914 -0.237 0.000 2.623 164 V HA 0.539 4.658 4.120 -0.002 0.000 0.304 164 V C -0.682 175.368 176.094 -0.073 0.000 1.054 164 V CA -0.328 61.890 62.300 -0.135 0.000 0.882 164 V CB 1.875 33.639 31.823 -0.099 0.000 1.002 164 V HN 0.689 nan 8.190 nan 0.000 0.424 165 I N 4.370 124.911 120.570 -0.048 0.000 2.439 165 I HA 0.516 4.685 4.170 -0.002 0.000 0.283 165 I C -0.364 175.708 176.117 -0.075 0.000 1.023 165 I CA -0.460 60.836 61.300 -0.007 0.000 1.100 165 I CB 1.728 39.742 38.000 0.022 0.000 1.238 165 I HN 0.503 nan 8.210 nan 0.000 0.445 166 K N 5.652 125.987 120.400 -0.109 0.000 2.292 166 K HA 0.461 4.779 4.320 -0.002 0.000 0.257 166 K C -1.796 174.663 176.600 -0.236 0.000 0.940 166 K CA -0.674 55.481 56.287 -0.219 0.000 0.811 166 K CB 1.856 34.265 32.500 -0.153 0.000 1.120 166 K HN 0.437 nan 8.250 nan 0.000 0.428 167 Y N 3.194 123.096 120.300 -0.663 0.000 2.338 167 Y HA 0.327 4.876 4.550 -0.002 0.000 0.333 167 Y C -1.336 174.336 175.900 -0.380 0.000 0.968 167 Y CA -1.157 56.606 58.100 -0.562 0.000 1.123 167 Y CB 1.418 39.337 38.460 -0.902 0.000 1.165 167 Y HN 0.574 nan 8.280 nan 0.000 0.452 168 D N 5.344 125.290 120.400 -0.757 0.000 2.443 168 D HA 0.251 4.890 4.640 -0.002 0.000 0.221 168 D C 1.218 177.040 176.300 -0.796 0.000 1.097 168 D CA 0.624 54.252 54.000 -0.620 0.000 0.865 168 D CB 1.680 42.280 40.800 -0.334 0.000 1.034 168 D HN 0.971 nan 8.370 nan 0.000 0.511 169 S N 5.296 120.572 115.700 -0.706 0.000 2.378 169 S HA -0.184 4.285 4.470 -0.002 0.000 0.229 169 S C 0.079 174.530 174.600 -0.248 0.000 1.052 169 S CA 1.524 59.465 58.200 -0.432 0.000 1.084 169 S CB -1.101 62.002 63.200 -0.161 0.000 0.950 169 S HN 0.378 nan 8.310 nan 0.000 0.440 170 P HA -0.094 nan 4.420 nan 0.000 0.215 170 P C 1.317 178.552 177.300 -0.107 0.000 1.153 170 P CA 2.247 65.275 63.100 -0.119 0.000 0.853 170 P CB -0.493 31.145 31.700 -0.104 0.000 0.788 171 T N -4.753 109.717 114.554 -0.140 0.000 3.040 171 T HA 0.212 4.560 4.350 -0.002 0.000 0.250 171 T C 0.817 175.475 174.700 -0.070 0.000 1.058 171 T CA -0.327 61.719 62.100 -0.091 0.000 0.988 171 T CB -0.564 68.254 68.868 -0.084 0.000 0.993 171 T HN 0.063 nan 8.240 nan 0.000 0.519 172 K N 0.872 121.195 120.400 -0.128 0.000 3.069 172 K HA -0.132 4.187 4.320 -0.002 0.000 0.267 172 K C -0.606 176.086 176.600 0.152 0.000 1.082 172 K CA 0.361 56.668 56.287 0.034 0.000 0.782 172 K CB -1.982 30.586 32.500 0.113 0.000 1.230 172 K HN 0.573 nan 8.250 nan 0.000 0.488 173 I N 1.746 122.320 120.570 0.007 0.000 2.297 173 I HA 0.145 4.314 4.170 -0.002 0.000 0.291 173 I C 0.081 176.305 176.117 0.179 0.000 1.033 173 I CA -0.924 60.422 61.300 0.077 0.000 1.253 173 I CB 0.742 38.739 38.000 -0.006 0.000 1.396 173 I HN 0.045 nan 8.210 nan 0.000 0.476 174 L N 7.867 129.249 121.223 0.264 0.000 2.275 174 L HA 0.450 4.789 4.340 -0.002 0.000 0.288 174 L C -0.492 176.467 176.870 0.149 0.000 1.046 174 L CA 0.178 55.176 54.840 0.264 0.000 0.805 174 L CB 1.020 43.245 42.059 0.278 0.000 1.193 174 L HN 0.547 nan 8.230 nan 0.000 0.426 175 N N 3.427 122.183 118.700 0.093 0.000 2.238 175 N HA 0.705 5.443 4.740 -0.002 0.000 0.302 175 N C -1.897 173.647 175.510 0.056 0.000 1.072 175 N CA -0.512 52.573 53.050 0.058 0.000 0.792 175 N CB 2.126 40.621 38.487 0.013 0.000 1.425 175 N HN 0.324 nan 8.380 nan 0.000 0.478 176 V N 2.507 122.455 119.914 0.056 0.000 2.525 176 V HA 0.496 4.615 4.120 -0.002 0.000 0.299 176 V C -0.765 175.351 176.094 0.037 0.000 1.034 176 V CA -0.773 61.559 62.300 0.053 0.000 0.863 176 V CB 1.617 33.477 31.823 0.062 0.000 0.999 176 V HN 0.478 nan 8.190 nan 0.000 0.423 177 V N 6.003 125.921 119.914 0.007 0.000 2.409 177 V HA 0.546 4.664 4.120 -0.002 0.000 0.291 177 V C -0.631 175.429 176.094 -0.058 0.000 1.020 177 V CA -0.594 61.698 62.300 -0.014 0.000 0.848 177 V CB 1.778 33.575 31.823 -0.043 0.000 0.990 177 V HN 0.668 nan 8.190 nan 0.000 0.430 178 L N 5.155 126.356 121.223 -0.036 0.000 2.333 178 L HA 0.975 5.314 4.340 -0.002 0.000 0.280 178 L C -0.159 176.587 176.870 -0.207 0.000 1.004 178 L CA -0.357 54.384 54.840 -0.165 0.000 0.820 178 L CB 1.283 43.272 42.059 -0.116 0.000 1.247 178 L HN 0.767 nan 8.230 nan 0.000 0.416 179 A N 4.558 127.096 122.820 -0.470 0.000 2.422 179 A HA 0.754 5.073 4.320 -0.002 0.000 0.302 179 A C -1.593 175.553 177.584 -0.730 0.000 1.041 179 A CA -0.338 51.419 52.037 -0.466 0.000 0.708 179 A CB 0.804 19.544 19.000 -0.434 0.000 1.257 179 A HN 0.565 nan 8.150 nan 0.000 0.414 180 F N 1.939 121.756 119.950 -0.222 0.000 2.311 180 F HA 0.329 4.855 4.527 -0.002 0.000 0.371 180 F C 1.198 176.925 175.800 -0.122 0.000 1.083 180 F CA 0.034 57.934 58.000 -0.167 0.000 1.113 180 F CB 1.166 40.160 39.000 -0.008 0.000 1.349 180 F HN 0.891 nan 8.300 nan 0.000 0.470 181 H N 0.035 119.158 119.070 0.088 0.000 2.357 181 H HA -0.155 4.400 4.556 -0.002 0.000 0.301 181 H C 2.206 177.578 175.328 0.072 0.000 1.082 181 H CA 1.534 57.613 56.048 0.052 0.000 1.342 181 H CB 0.217 29.984 29.762 0.009 0.000 1.389 181 H HN 0.560 nan 8.280 nan 0.000 0.511 182 S N 0.261 116.086 115.700 0.208 0.000 2.520 182 S HA -0.100 4.369 4.470 -0.002 0.000 0.249 182 S C 1.616 176.281 174.600 0.109 0.000 0.983 182 S CA 1.264 59.545 58.200 0.136 0.000 0.958 182 S CB -0.238 63.031 63.200 0.115 0.000 0.750 182 S HN 0.194 nan 8.310 nan 0.000 0.527 183 V N -0.704 119.287 119.914 0.129 0.000 3.497 183 V HA 0.510 4.629 4.120 -0.002 0.000 0.272 183 V C 1.390 177.538 176.094 0.091 0.000 1.474 183 V CA 0.074 62.431 62.300 0.094 0.000 1.025 183 V CB -0.152 31.719 31.823 0.080 0.000 0.820 183 V HN 0.621 nan 8.190 nan 0.000 0.437 184 G N 2.484 111.352 108.800 0.113 0.000 2.203 184 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.231 184 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.231 184 G C 0.156 175.085 174.900 0.050 0.000 1.058 184 G CA 0.339 45.488 45.100 0.083 0.000 0.781 184 G HN 0.790 nan 8.290 nan 0.000 0.496 185 T N -2.579 112.014 114.554 0.065 0.000 2.856 185 T HA 0.791 5.140 4.350 -0.002 0.000 0.283 185 T C -0.415 174.198 174.700 -0.144 0.000 1.008 185 T CA -0.740 61.339 62.100 -0.036 0.000 0.997 185 T CB 3.233 72.154 68.868 0.089 0.000 0.992 185 T HN 0.965 nan 8.240 nan 0.000 0.454 186 V N 2.700 122.397 119.914 -0.362 0.000 2.760 186 V HA 0.528 4.646 4.120 -0.002 0.000 0.309 186 V C -1.595 174.187 176.094 -0.521 0.000 1.077 186 V CA -1.014 61.098 62.300 -0.313 0.000 0.910 186 V CB 1.642 33.375 31.823 -0.150 0.000 1.008 186 V HN 0.950 nan 8.190 nan 0.000 0.424 187 Y N 1.421 121.724 120.300 0.005 0.000 2.391 187 Y HA 0.689 5.238 4.550 -0.002 0.000 0.341 187 Y C 0.296 176.201 175.900 0.008 0.000 0.965 187 Y CA -0.615 57.507 58.100 0.038 0.000 1.067 187 Y CB 2.390 40.885 38.460 0.058 0.000 1.199 187 Y HN 0.575 nan 8.280 nan 0.000 0.450 188 T N 4.785 119.432 114.554 0.155 0.000 2.879 188 T HA 0.657 5.006 4.350 -0.002 0.000 0.290 188 T C -1.997 172.763 174.700 0.100 0.000 0.993 188 T CA -0.506 61.649 62.100 0.092 0.000 0.975 188 T CB 0.491 69.386 68.868 0.045 0.000 0.981 188 T HN 0.530 nan 8.240 nan 0.000 0.439 189 L N 4.781 126.053 121.223 0.083 0.000 2.410 189 L HA 0.880 5.219 4.340 -0.002 0.000 0.270 189 L C -1.108 175.802 176.870 0.066 0.000 0.983 189 L CA -0.027 54.859 54.840 0.076 0.000 0.822 189 L CB 2.234 44.336 42.059 0.073 0.000 1.285 189 L HN 0.719 nan 8.230 nan 0.000 0.409 190 S N 4.237 119.975 115.700 0.064 0.000 2.540 190 S HA 0.681 5.150 4.470 -0.002 0.000 0.275 190 S C -1.161 173.484 174.600 0.073 0.000 1.123 190 S CA -0.897 57.345 58.200 0.070 0.000 0.907 190 S CB 1.719 64.951 63.200 0.054 0.000 1.081 190 S HN 0.788 nan 8.310 nan 0.000 0.476 191 N N 0.960 119.717 118.700 0.096 0.000 2.610 191 N HA 0.464 5.202 4.740 -0.002 0.000 0.264 191 N C -1.529 174.053 175.510 0.119 0.000 1.348 191 N CA -0.651 52.456 53.050 0.094 0.000 0.819 191 N CB 1.714 40.257 38.487 0.093 0.000 1.521 191 N HN 0.650 nan 8.380 nan 0.000 0.497 192 I N 1.835 122.467 120.570 0.103 0.000 2.441 192 I HA 0.237 4.406 4.170 -0.002 0.000 0.287 192 I C -0.378 175.821 176.117 0.138 0.000 1.049 192 I CA -0.406 60.965 61.300 0.118 0.000 1.381 192 I CB 1.270 39.319 38.000 0.081 0.000 1.409 192 I HN 0.122 nan 8.210 nan 0.000 0.523 193 V N 5.370 125.392 119.914 0.180 0.000 2.623 193 V HA 0.175 4.293 4.120 -0.002 0.000 0.304 193 V C -0.517 175.658 176.094 0.136 0.000 1.054 193 V CA -0.649 61.732 62.300 0.136 0.000 0.882 193 V CB 2.055 33.932 31.823 0.090 0.000 1.002 193 V HN 0.619 nan 8.190 nan 0.000 0.424 194 D N 4.467 124.919 120.400 0.086 0.000 2.564 194 D HA 0.271 4.909 4.640 -0.002 0.000 0.226 194 D C 1.323 177.644 176.300 0.035 0.000 1.149 194 D CA -0.068 53.979 54.000 0.079 0.000 0.994 194 D CB 0.642 41.461 40.800 0.031 0.000 1.029 194 D HN 0.481 nan 8.370 nan 0.000 0.517 195 L N 1.793 123.041 121.223 0.043 0.000 2.054 195 L HA -0.256 4.082 4.340 -0.002 0.000 0.220 195 L C 2.478 179.350 176.870 0.003 0.000 1.081 195 L CA 1.343 56.211 54.840 0.047 0.000 0.780 195 L CB -0.331 41.749 42.059 0.036 0.000 0.893 195 L HN 0.354 nan 8.230 nan 0.000 0.438 196 K N 0.080 120.371 120.400 -0.182 0.000 2.209 196 K HA -0.244 4.074 4.320 -0.002 0.000 0.204 196 K C 1.980 178.249 176.600 -0.552 0.000 1.048 196 K CA 1.639 57.536 56.287 -0.650 0.000 0.940 196 K CB 0.015 32.209 32.500 -0.512 0.000 0.729 196 K HN 0.456 nan 8.250 nan 0.000 0.451 197 Q N -0.239 119.414 119.800 -0.246 0.000 2.376 197 Q HA -0.031 4.308 4.340 -0.002 0.000 0.206 197 Q C 0.838 176.778 176.000 -0.100 0.000 0.921 197 Q CA 0.512 56.218 55.803 -0.161 0.000 0.911 197 Q CB 0.472 29.153 28.738 -0.094 0.000 1.032 197 Q HN 0.178 nan 8.270 nan 0.000 0.510 198 E N -0.560 119.601 120.200 -0.065 0.000 2.474 198 E HA 0.031 4.380 4.350 -0.002 0.000 0.194 198 E C -0.441 176.002 176.600 -0.262 0.000 1.041 198 E CA 0.288 56.613 56.400 -0.125 0.000 0.874 198 E CB 0.507 30.141 29.700 -0.110 0.000 0.914 198 E HN 0.267 nan 8.360 nan 0.000 0.498 199 F N 0.868 120.827 119.950 0.014 0.000 2.576 199 F HA 0.210 4.735 4.527 -0.002 0.000 0.365 199 F C -1.724 174.214 175.800 0.230 0.000 1.506 199 F CA -1.398 56.687 58.000 0.141 0.000 1.113 199 F CB 1.497 40.626 39.000 0.216 0.000 1.293 199 F HN -0.125 nan 8.300 nan 0.000 0.540 200 P HA -0.058 nan 4.420 nan 0.000 0.239 200 P C 0.331 177.870 177.300 0.400 0.000 1.184 200 P CA 1.109 64.369 63.100 0.265 0.000 0.760 200 P CB 0.383 32.131 31.700 0.080 0.000 0.884 201 N N -0.423 118.492 118.700 0.358 0.000 2.282 201 N HA 0.083 4.822 4.740 -0.002 0.000 0.185 201 N C 0.764 176.440 175.510 0.277 0.000 1.099 201 N CA 0.485 53.701 53.050 0.276 0.000 0.878 201 N CB 0.632 39.234 38.487 0.193 0.000 0.993 201 N HN 0.186 nan 8.380 nan 0.000 0.481 202 S N 0.261 116.177 115.700 0.360 0.000 2.668 202 S HA 0.387 4.855 4.470 -0.002 0.000 0.277 202 S C 0.392 175.074 174.600 0.136 0.000 1.170 202 S CA -0.617 57.729 58.200 0.244 0.000 0.994 202 S CB 1.171 64.520 63.200 0.249 0.000 1.051 202 S HN -0.043 nan 8.310 nan 0.000 0.484 203 E N 0.708 120.750 120.200 -0.262 0.000 2.418 203 E HA 0.015 4.364 4.350 -0.002 0.000 0.197 203 E C -0.757 175.436 176.600 -0.677 0.000 1.026 203 E CA 0.671 56.482 56.400 -0.982 0.000 0.862 203 E CB 0.122 29.154 29.700 -1.113 0.000 0.799 203 E HN 0.761 nan 8.360 nan 0.000 0.518 204 W N 0.602 121.789 121.300 -0.188 0.000 2.627 204 W HA 0.442 5.101 4.660 -0.002 0.000 0.339 204 W C -0.412 176.049 176.519 -0.097 0.000 1.058 204 W CA -0.890 56.382 57.345 -0.122 0.000 1.223 204 W CB 1.308 30.713 29.460 -0.092 0.000 1.389 204 W HN -0.311 nan 8.180 nan 0.000 0.541 205 V N -0.006 119.964 119.914 0.094 0.000 3.087 205 V HA 0.564 4.683 4.120 -0.002 0.000 0.306 205 V C -0.874 175.211 176.094 -0.014 0.000 1.187 205 V CA -1.212 61.074 62.300 -0.024 0.000 0.999 205 V CB 1.838 33.486 31.823 -0.292 0.000 1.049 205 V HN 0.576 nan 8.190 nan 0.000 0.431 206 N N 1.260 119.949 118.700 -0.018 0.000 2.498 206 N HA 0.652 5.391 4.740 -0.002 0.000 0.287 206 N C -0.873 174.518 175.510 -0.199 0.000 1.097 206 N CA -0.164 52.857 53.050 -0.050 0.000 0.973 206 N CB 2.057 40.543 38.487 -0.000 0.000 1.153 206 N HN 0.679 nan 8.380 nan 0.000 0.472 207 V N 0.651 120.418 119.914 -0.244 0.000 2.513 207 V HA 0.854 4.973 4.120 -0.002 0.000 0.299 207 V C 0.624 176.476 176.094 -0.405 0.000 1.035 207 V CA -0.441 61.605 62.300 -0.423 0.000 0.889 207 V CB 1.519 33.115 31.823 -0.379 0.000 0.988 207 V HN 0.846 nan 8.190 nan 0.000 0.440 208 G N 3.331 111.554 108.800 -0.961 0.000 2.559 208 G HA2 0.633 4.591 3.960 -0.002 0.000 0.291 208 G HA3 0.633 4.591 3.960 -0.002 0.000 0.291 208 G C -1.968 172.343 174.900 -0.981 0.000 1.424 208 G CA -0.752 43.871 45.100 -0.796 0.000 0.786 208 G HN 0.578 nan 8.290 nan 0.000 0.485 209 L N 0.327 121.198 121.223 -0.587 0.000 2.330 209 L HA 0.862 5.201 4.340 -0.002 0.000 0.271 209 L C 0.293 177.151 176.870 -0.019 0.000 1.013 209 L CA -0.917 53.676 54.840 -0.412 0.000 0.816 209 L CB 2.115 43.738 42.059 -0.726 0.000 1.287 209 L HN 0.635 nan 8.230 nan 0.000 0.435 210 S N 0.795 116.494 115.700 -0.001 0.000 2.547 210 S HA 0.913 5.382 4.470 -0.002 0.000 0.270 210 S C -1.601 172.927 174.600 -0.120 0.000 1.150 210 S CA -0.100 58.081 58.200 -0.031 0.000 0.850 210 S CB 1.968 65.126 63.200 -0.070 0.000 1.118 210 S HN 0.882 nan 8.310 nan 0.000 0.461 211 A N 1.548 124.287 122.820 -0.134 0.000 2.609 211 A HA 0.971 5.289 4.320 -0.002 0.000 0.291 211 A C -0.596 176.942 177.584 -0.077 0.000 1.096 211 A CA -0.286 51.613 52.037 -0.230 0.000 0.684 211 A CB 1.404 20.187 19.000 -0.362 0.000 1.282 211 A HN 1.739 nan 8.150 nan 0.000 0.412 212 T N -1.613 112.921 114.554 -0.033 0.000 2.942 212 T HA 0.733 5.082 4.350 -0.002 0.000 0.327 212 T C -0.359 174.470 174.700 0.215 0.000 1.360 212 T CA 0.026 62.186 62.100 0.099 0.000 1.055 212 T CB 1.124 70.022 68.868 0.050 0.000 1.261 212 T HN 1.702 nan 8.240 nan 0.000 0.485 213 T N -0.396 114.268 114.554 0.182 0.000 2.952 213 T HA 0.785 5.134 4.350 -0.002 0.000 0.286 213 T C 1.090 175.859 174.700 0.116 0.000 1.024 213 T CA -0.366 61.828 62.100 0.156 0.000 1.029 213 T CB 1.005 69.953 68.868 0.132 0.000 1.094 213 T HN 1.207 nan 8.240 nan 0.000 0.515 214 G N -0.393 108.433 108.800 0.042 0.000 2.945 214 G HA2 0.100 4.059 3.960 -0.002 0.000 0.248 214 G HA3 0.100 4.059 3.960 -0.002 0.000 0.248 214 G C -0.211 174.801 174.900 0.187 0.000 1.250 214 G CA -0.123 44.956 45.100 -0.036 0.000 0.886 214 G HN 0.735 nan 8.290 nan 0.000 0.609 215 Y N -0.640 119.599 120.300 -0.100 0.000 2.478 215 Y HA 0.360 4.909 4.550 -0.002 0.000 0.261 215 Y C 1.853 177.622 175.900 -0.219 0.000 1.127 215 Y CA 0.588 58.664 58.100 -0.041 0.000 1.288 215 Y CB -0.305 38.124 38.460 -0.052 0.000 1.084 215 Y HN 0.694 nan 8.280 nan 0.000 0.530 216 Q N 0.570 120.222 119.800 -0.248 0.000 2.348 216 Q HA 0.726 5.065 4.340 -0.002 0.000 0.271 216 Q C 0.036 175.519 176.000 -0.862 0.000 1.067 216 Q CA -0.609 54.846 55.803 -0.581 0.000 0.839 216 Q CB 0.344 28.866 28.738 -0.360 0.000 1.354 216 Q HN 0.305 nan 8.270 nan 0.000 0.447 217 K N 1.592 121.207 120.400 -1.308 0.000 2.524 217 K HA 0.259 4.578 4.320 -0.002 0.000 0.279 217 K C 0.584 176.897 176.600 -0.478 0.000 0.993 217 K CA 0.530 56.166 56.287 -1.085 0.000 1.030 217 K CB -0.359 nan 32.500 nan 0.000 0.891 217 K HN 1.160 nan 8.250 nan 0.000 0.488 218 N N -1.631 116.908 118.700 -0.268 0.000 2.936 218 N HA -0.154 4.585 4.740 -0.002 0.000 0.236 218 N C 0.272 175.627 175.510 -0.257 0.000 0.930 218 N CA 1.527 54.338 53.050 -0.397 0.000 0.966 218 N CB -1.610 36.475 38.487 -0.669 0.000 1.090 218 N HN 1.258 nan 8.380 nan 0.000 0.592 219 A N 0.082 122.788 122.820 -0.190 0.000 3.168 219 A HA 0.661 4.979 4.320 -0.002 0.000 0.260 219 A C 0.631 178.183 177.584 -0.054 0.000 1.598 219 A CA 0.572 52.515 52.037 -0.157 0.000 1.285 219 A CB -0.470 18.375 19.000 -0.258 0.000 1.149 219 A HN 0.507 nan 8.150 nan 0.000 0.630 220 V N 0.150 120.081 119.914 0.027 0.000 3.078 220 V HA 0.938 5.057 4.120 -0.002 0.000 0.311 220 V C -0.596 175.537 176.094 0.066 0.000 1.138 220 V CA -0.763 61.580 62.300 0.070 0.000 1.007 220 V CB 1.902 33.798 31.823 0.122 0.000 1.045 220 V HN 0.720 nan 8.190 nan 0.000 0.432 221 E N 1.028 121.197 120.200 -0.052 0.000 2.430 221 E HA 0.652 5.001 4.350 -0.002 0.000 0.279 221 E C -0.805 175.570 176.600 -0.374 0.000 1.003 221 E CA -0.260 56.053 56.400 -0.145 0.000 0.801 221 E CB 1.828 31.461 29.700 -0.111 0.000 1.313 221 E HN 0.933 nan 8.360 nan 0.000 0.459 222 T N -1.038 113.350 114.554 -0.277 0.000 2.909 222 T HA 0.398 4.747 4.350 -0.002 0.000 0.289 222 T C -0.520 173.987 174.700 -0.322 0.000 1.005 222 T CA -0.495 61.460 62.100 -0.241 0.000 1.084 222 T CB 0.418 69.248 68.868 -0.062 0.000 0.975 222 T HN 0.554 nan 8.240 nan 0.000 0.509 223 H N 0.755 119.847 119.070 0.036 0.000 2.854 223 H HA 0.385 4.940 4.556 -0.002 0.000 0.275 223 H C -0.623 174.715 175.328 0.017 0.000 1.198 223 H CA -0.655 55.402 56.048 0.016 0.000 1.489 223 H CB 0.810 30.558 29.762 -0.023 0.000 1.519 223 H HN 0.660 nan 8.280 nan 0.000 0.503 224 E N 3.020 123.324 120.200 0.174 0.000 2.171 224 E HA 0.330 4.678 4.350 -0.002 0.000 0.271 224 E C -0.466 176.248 176.600 0.189 0.000 0.916 224 E CA -0.893 55.589 56.400 0.136 0.000 0.774 224 E CB 2.110 31.888 29.700 0.131 0.000 1.128 224 E HN 0.347 nan 8.360 nan 0.000 0.403 225 I N 4.325 124.974 120.570 0.132 0.000 2.354 225 I HA 0.201 4.369 4.170 -0.002 0.000 0.292 225 I C 0.939 177.274 176.117 0.364 0.000 0.989 225 I CA -0.079 61.359 61.300 0.230 0.000 1.188 225 I CB 1.174 39.223 38.000 0.081 0.000 1.342 225 I HN 0.694 nan 8.210 nan 0.000 0.457 226 I N 3.339 124.154 120.570 0.409 0.000 2.731 226 I HA -0.033 4.136 4.170 -0.002 0.000 0.260 226 I C 0.872 177.262 176.117 0.455 0.000 1.138 226 I CA 0.662 62.201 61.300 0.398 0.000 1.461 226 I CB 0.212 38.373 38.000 0.268 0.000 1.128 226 I HN 0.696 nan 8.210 nan 0.000 0.438 227 S N -1.265 114.717 115.700 0.471 0.000 2.638 227 S HA 0.538 5.007 4.470 -0.002 0.000 0.274 227 S C -1.905 173.085 174.600 0.649 0.000 1.157 227 S CA -0.608 57.825 58.200 0.389 0.000 0.826 227 S CB 2.618 65.971 63.200 0.256 0.000 1.139 227 S HN 0.241 nan 8.310 nan 0.000 0.474 228 W N 2.084 123.602 121.300 0.364 0.000 3.662 228 W HA 0.520 5.179 4.660 -0.002 0.000 0.308 228 W C -1.377 175.399 176.519 0.427 0.000 1.128 228 W CA -0.334 57.323 57.345 0.519 0.000 1.305 228 W CB 0.787 30.670 29.460 0.706 0.000 1.097 228 W HN 1.115 nan 8.180 nan 0.000 0.393 229 S N 4.299 120.087 115.700 0.147 0.000 2.578 229 S HA 0.902 5.370 4.470 -0.002 0.000 0.301 229 S C -1.209 173.100 174.600 -0.486 0.000 1.091 229 S CA -0.571 57.440 58.200 -0.314 0.000 1.032 229 S CB 2.786 65.878 63.200 -0.180 0.000 1.064 229 S HN 0.626 nan 8.310 nan 0.000 0.508 230 F N 0.448 119.691 119.950 -1.177 0.000 2.643 230 F HA 0.742 5.268 4.527 -0.002 0.000 0.314 230 F C -0.927 174.476 175.800 -0.662 0.000 1.096 230 F CA -0.062 57.378 58.000 -0.934 0.000 0.953 230 F CB 2.221 40.328 39.000 -1.489 0.000 1.345 230 F HN 0.901 nan 8.300 nan 0.000 0.468 231 T N 2.604 116.434 114.554 -1.206 0.000 4.266 231 T HA 0.419 4.768 4.350 -0.002 0.000 0.368 231 T C -1.463 172.833 174.700 -0.674 0.000 0.992 231 T CA -0.142 61.548 62.100 -0.683 0.000 1.044 231 T CB -0.062 68.578 68.868 -0.380 0.000 1.150 231 T HN 1.094 nan 8.240 nan 0.000 0.470 232 S N 2.889 118.377 115.700 -0.354 0.000 2.687 232 S HA 0.890 5.358 4.470 -0.002 0.000 0.283 232 S C 0.198 174.771 174.600 -0.044 0.000 1.170 232 S CA -0.065 58.085 58.200 -0.083 0.000 1.008 232 S CB 1.619 64.909 63.200 0.150 0.000 1.026 232 S HN 1.671 nan 8.310 nan 0.000 0.541 233 S N 1.129 116.823 115.700 -0.009 0.000 2.423 233 S HA 0.526 4.995 4.470 -0.002 0.000 0.213 233 S C -1.004 173.591 174.600 -0.008 0.000 1.131 233 S CA -0.579 57.606 58.200 -0.025 0.000 1.155 233 S CB 0.171 63.337 63.200 -0.057 0.000 1.202 233 S HN 0.834 nan 8.310 nan 0.000 0.441 234 L N 3.074 124.294 121.223 -0.004 0.000 2.261 234 L HA 0.711 5.050 4.340 -0.002 0.000 0.289 234 L C 0.455 177.319 176.870 -0.010 0.000 1.059 234 L CA 0.124 54.962 54.840 -0.004 0.000 0.816 234 L CB 0.726 42.771 42.059 -0.024 0.000 1.191 234 L HN 0.758 nan 8.230 nan 0.000 0.431 235 Q N 3.206 123.001 119.800 -0.008 0.000 2.382 235 Q HA 0.760 5.099 4.340 -0.002 0.000 0.229 235 Q C 0.462 176.461 176.000 -0.002 0.000 1.006 235 Q CA 0.631 56.429 55.803 -0.009 0.000 0.916 235 Q CB 0.213 28.942 28.738 -0.015 0.000 1.235 235 Q HN 1.606 nan 8.270 nan 0.000 0.512 236 E N 0.000 120.198 120.200 -0.003 0.000 2.725 236 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 236 E CA 0.000 56.401 56.400 0.002 0.000 0.976 236 E CB 0.000 nan 29.700 nan 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440