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_F 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 0.000 176.601 176.600 0.001 0.000 1.382 1 E CA 0.000 56.401 56.400 0.003 0.000 0.976 1 E CB 0.000 nan 29.700 nan 0.000 0.812 2 T N 2.186 116.747 114.554 0.011 0.000 2.916 2 T HA 0.629 4.978 4.350 -0.001 0.000 0.298 2 T C -0.819 173.902 174.700 0.035 0.000 1.031 2 T CA -0.335 61.770 62.100 0.008 0.000 0.993 2 T CB 1.411 70.271 68.868 -0.013 0.000 1.045 2 T HN 0.495 nan 8.240 nan 0.000 0.454 3 Q N 1.664 121.496 119.800 0.053 0.000 2.337 3 Q HA 0.770 5.109 4.340 -0.001 0.000 0.270 3 Q C -1.081 174.965 176.000 0.076 0.000 1.043 3 Q CA -0.859 55.006 55.803 0.104 0.000 0.794 3 Q CB 2.371 31.217 28.738 0.180 0.000 1.281 3 Q HN 0.567 nan 8.270 nan 0.000 0.446 4 S N 1.614 117.344 115.700 0.050 0.000 2.618 4 S HA 0.877 5.346 4.470 -0.001 0.000 0.277 4 S C -1.334 173.256 174.600 -0.016 0.000 1.138 4 S CA -0.811 57.356 58.200 -0.056 0.000 0.844 4 S CB 1.342 64.478 63.200 -0.106 0.000 1.127 4 S HN 0.599 nan 8.310 nan 0.000 0.474 5 F N -0.184 119.593 119.950 -0.288 0.000 2.690 5 F HA 0.788 5.314 4.527 -0.001 0.000 0.311 5 F C -1.569 173.890 175.800 -0.570 0.000 1.111 5 F CA -0.739 56.981 58.000 -0.467 0.000 1.003 5 F CB 1.045 39.629 39.000 -0.694 0.000 1.283 5 F HN 0.550 nan 8.300 nan 0.000 0.442 6 N N 2.039 120.473 118.700 -0.442 0.000 2.336 6 N HA 0.641 5.380 4.740 -0.001 0.000 0.290 6 N C -2.318 172.836 175.510 -0.594 0.000 1.058 6 N CA -0.671 52.112 53.050 -0.445 0.000 0.865 6 N CB 1.752 40.090 38.487 -0.248 0.000 1.581 6 N HN 0.610 nan 8.380 nan 0.000 0.480 7 F N 1.846 121.750 119.950 -0.076 0.000 2.552 7 F HA 0.261 4.787 4.527 -0.001 0.000 0.369 7 F C 0.396 176.031 175.800 -0.275 0.000 1.112 7 F CA -0.983 56.841 58.000 -0.293 0.000 1.129 7 F CB 1.291 39.959 39.000 -0.554 0.000 1.360 7 F HN 0.476 nan 8.300 nan 0.000 0.473 8 D N 0.405 120.770 120.400 -0.058 0.000 2.349 8 D HA 0.020 4.659 4.640 -0.001 0.000 0.224 8 D C 0.032 176.416 176.300 0.140 0.000 1.029 8 D CA 0.545 54.583 54.000 0.063 0.000 0.879 8 D CB -0.543 40.327 40.800 0.117 0.000 0.906 8 D HN 0.661 nan 8.370 nan 0.000 0.528 9 H N -3.775 115.272 119.070 -0.038 0.000 3.005 9 H HA 0.464 5.020 4.556 -0.001 0.000 0.311 9 H C -1.975 173.271 175.328 -0.136 0.000 1.366 9 H CA -1.146 54.892 56.048 -0.016 0.000 1.210 9 H CB -0.223 29.578 29.762 0.064 0.000 1.894 9 H HN -0.210 nan 8.280 nan 0.000 0.520 10 F N 0.850 120.905 119.950 0.175 0.000 2.385 10 F HA 0.588 5.115 4.527 -0.001 0.000 0.360 10 F C 0.727 176.603 175.800 0.127 0.000 1.122 10 F CA 0.221 58.256 58.000 0.057 0.000 1.090 10 F CB 1.298 40.305 39.000 0.011 0.000 1.150 10 F HN 0.903 nan 8.300 nan 0.000 0.472 11 E N 1.515 121.859 120.200 0.239 0.000 2.266 11 E HA 0.577 4.927 4.350 -0.001 0.000 0.277 11 E C 0.055 176.748 176.600 0.155 0.000 1.018 11 E CA -0.324 56.207 56.400 0.219 0.000 0.840 11 E CB 0.372 30.189 29.700 0.196 0.000 1.082 11 E HN 0.764 nan 8.360 nan 0.000 0.395 12 E N 0.023 120.296 120.200 0.122 0.000 2.392 12 E HA 0.417 4.766 4.350 -0.001 0.000 0.264 12 E C 1.065 177.699 176.600 0.057 0.000 1.024 12 E CA 0.561 57.007 56.400 0.075 0.000 0.903 12 E CB -0.873 28.863 29.700 0.060 0.000 0.963 12 E HN 2.261 nan 8.360 nan 0.000 0.432 13 N N -0.621 118.099 118.700 0.033 0.000 2.735 13 N HA 0.073 4.813 4.740 -0.001 0.000 0.248 13 N C 0.611 176.137 175.510 0.027 0.000 1.083 13 N CA 1.650 54.713 53.050 0.021 0.000 0.703 13 N CB -2.252 36.246 38.487 0.019 0.000 1.005 13 N HN 2.131 nan 8.380 nan 0.000 0.550 14 S N -0.888 114.834 115.700 0.037 0.000 2.564 14 S HA 0.739 5.209 4.470 -0.001 0.000 0.278 14 S C 1.486 176.094 174.600 0.013 0.000 1.333 14 S CA 0.844 59.073 58.200 0.049 0.000 1.048 14 S CB 0.404 63.657 63.200 0.087 0.000 0.900 14 S HN 1.885 nan 8.310 nan 0.000 0.505 15 K N 1.065 121.469 120.400 0.007 0.000 2.458 15 K HA 0.212 4.531 4.320 -0.001 0.000 0.194 15 K C 0.902 177.455 176.600 -0.078 0.000 1.024 15 K CA 0.906 57.173 56.287 -0.033 0.000 1.108 15 K CB -0.511 31.972 32.500 -0.028 0.000 0.846 15 K HN 0.848 nan 8.250 nan 0.000 0.518 16 E N -1.014 119.154 120.200 -0.054 0.000 2.473 16 E HA 0.187 4.536 4.350 -0.001 0.000 0.204 16 E C -0.668 175.813 176.600 -0.197 0.000 0.994 16 E CA -0.295 56.010 56.400 -0.158 0.000 0.945 16 E CB 0.429 30.162 29.700 0.054 0.000 0.990 16 E HN 0.280 nan 8.360 nan 0.000 0.493 17 L N 1.530 122.698 121.223 -0.090 0.000 2.325 17 L HA 0.338 4.678 4.340 -0.001 0.000 0.281 17 L C -0.279 176.540 176.870 -0.085 0.000 1.004 17 L CA 0.068 54.857 54.840 -0.085 0.000 0.823 17 L CB 1.208 43.211 42.059 -0.092 0.000 1.236 17 L HN -0.017 nan 8.230 nan 0.000 0.415 18 N N 5.958 124.609 118.700 -0.081 0.000 2.678 18 N HA 0.488 5.227 4.740 -0.001 0.000 0.231 18 N C -0.333 175.147 175.510 -0.050 0.000 1.038 18 N CA -0.499 52.510 53.050 -0.067 0.000 0.932 18 N CB 0.082 38.526 38.487 -0.071 0.000 1.176 18 N HN 0.559 nan 8.380 nan 0.000 0.511 19 L N 0.373 121.562 121.223 -0.057 0.000 2.461 19 L HA 0.262 4.601 4.340 -0.001 0.000 0.272 19 L C 0.522 177.366 176.870 -0.044 0.000 1.197 19 L CA -0.068 54.736 54.840 -0.059 0.000 0.836 19 L CB 0.799 42.814 42.059 -0.073 0.000 1.105 19 L HN 0.635 nan 8.230 nan 0.000 0.477 20 Q N 2.814 122.590 119.800 -0.040 0.000 2.397 20 Q HA 0.538 4.878 4.340 -0.001 0.000 0.275 20 Q C -0.607 175.371 176.000 -0.037 0.000 1.090 20 Q CA -0.994 54.789 55.803 -0.033 0.000 0.809 20 Q CB 2.870 31.594 28.738 -0.023 0.000 1.362 20 Q HN 0.478 nan 8.270 nan 0.000 0.431 21 R N 0.340 120.819 120.500 -0.034 0.000 3.650 21 R HA -0.273 4.067 4.340 -0.001 0.000 0.550 21 R C 0.985 177.265 176.300 -0.034 0.000 0.241 21 R CA 1.144 57.224 56.100 -0.033 0.000 1.706 21 R CB -0.953 29.329 30.300 -0.030 0.000 0.943 21 R HN 0.803 nan 8.270 nan 0.000 0.591 22 Q N -0.124 119.658 119.800 -0.030 0.000 2.404 22 Q HA -0.115 4.225 4.340 -0.001 0.000 0.214 22 Q C 0.684 176.664 176.000 -0.033 0.000 0.992 22 Q CA 1.725 57.511 55.803 -0.028 0.000 0.899 22 Q CB -0.453 28.275 28.738 -0.017 0.000 0.921 22 Q HN 0.482 nan 8.270 nan 0.000 0.453 23 A N 1.884 124.679 122.820 -0.043 0.000 2.491 23 A HA 0.309 4.629 4.320 -0.001 0.000 0.261 23 A C 0.490 178.032 177.584 -0.070 0.000 1.101 23 A CA 0.241 52.240 52.037 -0.063 0.000 0.772 23 A CB 0.126 19.077 19.000 -0.081 0.000 1.043 23 A HN 0.320 nan 8.150 nan 0.000 0.501 24 S N 1.967 117.623 115.700 -0.075 0.000 2.806 24 S HA 0.812 5.281 4.470 -0.001 0.000 0.306 24 S C -0.665 173.883 174.600 -0.085 0.000 1.167 24 S CA -0.758 57.402 58.200 -0.067 0.000 0.847 24 S CB 1.071 64.247 63.200 -0.041 0.000 1.216 24 S HN 0.570 nan 8.310 nan 0.000 0.532 25 I N 1.314 121.851 120.570 -0.056 0.000 2.410 25 I HA 0.532 4.702 4.170 -0.001 0.000 0.286 25 I C 0.615 176.736 176.117 0.007 0.000 1.009 25 I CA -0.827 60.449 61.300 -0.040 0.000 1.111 25 I CB 1.390 39.381 38.000 -0.014 0.000 1.262 25 I HN 0.983 nan 8.210 nan 0.000 0.443 26 K N 2.962 123.374 120.400 0.020 0.000 2.286 26 K HA 0.454 4.773 4.320 -0.001 0.000 0.256 26 K C 1.158 177.795 176.600 0.061 0.000 0.999 26 K CA 0.554 56.864 56.287 0.038 0.000 0.908 26 K CB -0.063 32.464 32.500 0.045 0.000 0.981 26 K HN 0.855 nan 8.250 nan 0.000 0.500 27 S N -0.208 115.524 115.700 0.053 0.000 2.453 27 S HA -0.101 4.369 4.470 -0.001 0.000 0.231 27 S C 1.773 176.416 174.600 0.072 0.000 1.005 27 S CA 1.369 59.604 58.200 0.058 0.000 0.949 27 S CB -0.334 62.892 63.200 0.042 0.000 0.774 27 S HN 0.749 nan 8.310 nan 0.000 0.510 28 N N 0.593 119.339 118.700 0.077 0.000 2.575 28 N HA 0.196 4.936 4.740 -0.001 0.000 0.192 28 N C 0.894 176.480 175.510 0.126 0.000 1.200 28 N CA 0.225 53.327 53.050 0.087 0.000 0.897 28 N CB -0.079 38.457 38.487 0.082 0.000 0.990 28 N HN 0.559 nan 8.380 nan 0.000 0.449 29 G N 0.373 109.267 108.800 0.158 0.000 2.176 29 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.252 29 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.252 29 G C -0.263 174.833 174.900 0.326 0.000 1.024 29 G CA -0.007 45.242 45.100 0.248 0.000 0.755 29 G HN 0.168 nan 8.290 nan 0.000 0.507 30 V N 0.191 120.257 119.914 0.254 0.000 2.769 30 V HA 0.715 4.835 4.120 -0.001 0.000 0.312 30 V C 0.187 176.334 176.094 0.088 0.000 1.061 30 V CA -1.011 61.443 62.300 0.256 0.000 0.931 30 V CB 1.919 33.844 31.823 0.170 0.000 1.010 30 V HN 0.476 nan 8.190 nan 0.000 0.433 31 L N 4.036 125.198 121.223 -0.102 0.000 2.260 31 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 31 L C 0.088 176.847 176.870 -0.186 0.000 1.057 31 L CA 0.428 55.015 54.840 -0.422 0.000 0.811 31 L CB 0.875 42.265 42.059 -1.116 0.000 1.184 31 L HN 0.788 nan 8.230 nan 0.000 0.429 32 E N 4.698 124.825 120.200 -0.121 0.000 2.055 32 E HA 0.175 4.524 4.350 -0.001 0.000 0.274 32 E C 0.414 176.978 176.600 -0.061 0.000 0.949 32 E CA -0.272 56.097 56.400 -0.051 0.000 0.775 32 E CB 0.770 30.457 29.700 -0.021 0.000 1.097 32 E HN 0.868 nan 8.360 nan 0.000 0.404 33 L N 3.003 124.203 121.223 -0.039 0.000 2.093 33 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 33 L C 1.200 178.079 176.870 0.015 0.000 1.085 33 L CA 1.105 55.925 54.840 -0.034 0.000 0.755 33 L CB -0.154 41.881 42.059 -0.039 0.000 0.904 33 L HN 0.544 nan 8.230 nan 0.000 0.435 34 T N -2.777 111.815 114.554 0.063 0.000 2.916 34 T HA 0.340 4.689 4.350 -0.001 0.000 0.298 34 T C -0.503 174.211 174.700 0.023 0.000 1.031 34 T CA -1.058 61.079 62.100 0.063 0.000 0.993 34 T CB 2.003 70.962 68.868 0.151 0.000 1.045 34 T HN -0.090 nan 8.240 nan 0.000 0.454 35 K N 1.958 122.363 120.400 0.009 0.000 2.355 35 K HA 0.262 4.582 4.320 -0.001 0.000 0.270 35 K C 0.242 176.845 176.600 0.004 0.000 1.003 35 K CA -0.599 55.686 56.287 -0.003 0.000 0.957 35 K CB 1.203 33.692 32.500 -0.017 0.000 0.939 35 K HN 0.474 nan 8.250 nan 0.000 0.482 36 L N 1.302 122.529 121.223 0.007 0.000 2.575 36 L HA 0.038 4.377 4.340 -0.001 0.000 0.228 36 L C 0.072 176.964 176.870 0.037 0.000 1.075 36 L CA 0.923 55.781 54.840 0.030 0.000 0.867 36 L CB 0.674 42.750 42.059 0.028 0.000 1.097 36 L HN 0.880 nan 8.230 nan 0.000 0.485 37 T N -2.678 111.882 114.554 0.011 0.000 3.172 37 T HA 0.684 5.034 4.350 -0.001 0.000 0.320 37 T C -0.705 173.983 174.700 -0.020 0.000 1.085 37 T CA -0.237 61.863 62.100 0.001 0.000 1.052 37 T CB 1.227 70.105 68.868 0.017 0.000 1.107 37 T HN 0.126 nan 8.240 nan 0.000 0.458 38 K N 1.689 122.063 120.400 -0.043 0.000 2.394 38 K HA 0.768 5.087 4.320 -0.001 0.000 0.260 38 K C 0.457 177.029 176.600 -0.046 0.000 0.967 38 K CA -0.684 55.574 56.287 -0.048 0.000 0.855 38 K CB 0.454 nan 32.500 nan 0.000 1.101 38 K HN 0.891 nan 8.250 nan 0.000 0.433 39 N N 0.501 119.183 118.700 -0.032 0.000 2.882 39 N HA -0.184 4.555 4.740 -0.001 0.000 0.249 39 N C 1.049 176.548 175.510 -0.018 0.000 1.079 39 N CA 2.769 55.803 53.050 -0.026 0.000 0.800 39 N CB -1.250 37.217 38.487 -0.034 0.000 1.124 39 N HN 1.833 nan 8.380 nan 0.000 0.557 40 G N -3.106 105.687 108.800 -0.012 0.000 2.258 40 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.233 40 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.233 40 G C 0.382 175.283 174.900 0.001 0.000 1.006 40 G CA 0.466 45.565 45.100 -0.003 0.000 0.620 40 G HN 1.216 nan 8.290 nan 0.000 0.511 41 V N 1.860 121.767 119.914 -0.011 0.000 2.481 41 V HA 0.781 4.901 4.120 -0.001 0.000 0.286 41 V C -1.504 174.583 176.094 -0.013 0.000 1.042 41 V CA -1.776 60.519 62.300 -0.009 0.000 0.928 41 V CB 1.085 32.891 31.823 -0.028 0.000 0.986 41 V HN 0.151 nan 8.190 nan 0.000 0.462 42 P HA 0.388 nan 4.420 nan 0.000 0.268 42 P C -0.616 176.677 177.300 -0.012 0.000 1.205 42 P CA 0.380 63.511 63.100 0.053 0.000 0.771 42 P CB 1.402 33.178 31.700 0.125 0.000 0.858 43 V N 0.072 119.968 119.914 -0.030 0.000 3.158 43 V HA 0.877 4.996 4.120 -0.001 0.000 0.311 43 V C -0.795 175.314 176.094 0.026 0.000 1.181 43 V CA -0.891 61.274 62.300 -0.225 0.000 1.054 43 V CB 1.791 33.444 31.823 -0.284 0.000 1.085 43 V HN 0.850 nan 8.190 nan 0.000 0.446 44 W N -1.246 120.050 121.300 -0.005 0.000 3.179 44 W HA 0.798 5.457 4.660 -0.001 0.000 0.372 44 W C 0.084 176.620 176.519 0.028 0.000 1.137 44 W CA -1.173 56.175 57.345 0.005 0.000 1.100 44 W CB 0.766 30.220 29.460 -0.009 0.000 1.503 44 W HN 0.724 nan 8.180 nan 0.000 0.601 45 K N 0.414 121.051 120.400 0.394 0.000 3.071 45 K HA -0.206 4.113 4.320 -0.001 0.000 0.262 45 K C -0.020 176.657 176.600 0.129 0.000 0.977 45 K CA 0.974 57.436 56.287 0.292 0.000 0.721 45 K CB -1.121 31.523 32.500 0.240 0.000 1.293 45 K HN 0.526 nan 8.250 nan 0.000 0.475 46 S N 0.119 115.889 115.700 0.116 0.000 2.554 46 S HA 0.499 4.969 4.470 -0.001 0.000 0.278 46 S C -0.350 174.295 174.600 0.075 0.000 1.242 46 S CA -0.232 58.005 58.200 0.062 0.000 1.051 46 S CB 1.366 64.596 63.200 0.050 0.000 0.986 46 S HN 0.231 nan 8.310 nan 0.000 0.502 47 T N 3.050 117.628 114.554 0.041 0.000 2.991 47 T HA 0.654 5.004 4.350 -0.001 0.000 0.303 47 T C -0.344 174.354 174.700 -0.002 0.000 1.015 47 T CA -0.674 61.441 62.100 0.025 0.000 1.007 47 T CB 1.492 70.370 68.868 0.017 0.000 1.034 47 T HN 0.778 nan 8.240 nan 0.000 0.446 48 G N 2.379 111.172 108.800 -0.013 0.000 2.687 48 G HA2 0.713 4.672 3.960 -0.001 0.000 0.301 48 G HA3 0.713 4.672 3.960 -0.001 0.000 0.301 48 G C -1.130 173.740 174.900 -0.050 0.000 1.416 48 G CA -0.794 44.287 45.100 -0.032 0.000 1.005 48 G HN 0.576 nan 8.290 nan 0.000 0.509 49 R N 0.192 120.665 120.500 -0.044 0.000 2.807 49 R HA 0.810 5.150 4.340 -0.001 0.000 0.276 49 R C -0.897 175.390 176.300 -0.022 0.000 0.979 49 R CA -0.843 55.251 56.100 -0.010 0.000 0.928 49 R CB 2.694 32.998 30.300 0.007 0.000 1.191 49 R HN 0.701 nan 8.270 nan 0.000 0.471 50 A N 2.694 125.503 122.820 -0.018 0.000 2.442 50 A HA 0.542 4.861 4.320 -0.001 0.000 0.284 50 A C -1.435 176.141 177.584 -0.013 0.000 1.058 50 A CA -0.563 51.440 52.037 -0.058 0.000 0.738 50 A CB 0.760 19.666 19.000 -0.156 0.000 1.242 50 A HN 0.373 nan 8.150 nan 0.000 0.421 51 L N 0.809 122.047 121.223 0.024 0.000 2.335 51 L HA 0.566 4.906 4.340 -0.001 0.000 0.268 51 L C -0.247 176.680 176.870 0.094 0.000 1.016 51 L CA -0.659 54.207 54.840 0.043 0.000 0.805 51 L CB 0.804 42.867 42.059 0.007 0.000 1.311 51 L HN 0.673 nan 8.230 nan 0.000 0.456 52 Y N -0.009 120.245 120.300 -0.077 0.000 2.335 52 Y HA 0.488 5.038 4.550 -0.001 0.000 0.339 52 Y C 1.081 176.881 175.900 -0.167 0.000 0.987 52 Y CA -0.418 57.545 58.100 -0.230 0.000 1.140 52 Y CB 1.623 39.731 38.460 -0.586 0.000 1.173 52 Y HN 0.732 nan 8.280 nan 0.000 0.486 53 A N 3.792 126.235 122.820 -0.629 0.000 1.929 53 A HA -0.207 4.112 4.320 -0.001 0.000 0.221 53 A C 1.200 178.589 177.584 -0.325 0.000 1.211 53 A CA 2.210 53.979 52.037 -0.447 0.000 0.657 53 A CB -1.404 17.324 19.000 -0.454 0.000 0.827 53 A HN 0.865 nan 8.150 nan 0.000 0.462 54 E N 0.539 120.500 120.200 -0.399 0.000 2.283 54 E HA 0.534 4.884 4.350 -0.001 0.000 0.278 54 E C -2.798 173.894 176.600 0.153 0.000 1.027 54 E CA -2.239 54.139 56.400 -0.037 0.000 0.843 54 E CB -0.193 29.566 29.700 0.099 0.000 1.062 54 E HN 0.406 nan 8.360 nan 0.000 0.401 55 P HA 0.256 nan 4.420 nan 0.000 0.276 55 P C -0.564 176.978 177.300 0.404 0.000 1.230 55 P CA -0.452 62.774 63.100 0.210 0.000 0.776 55 P CB 0.914 32.692 31.700 0.130 0.000 0.888 56 I N 3.361 124.086 120.570 0.259 0.000 2.365 56 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 56 I C 0.824 176.955 176.117 0.024 0.000 1.004 56 I CA -0.915 60.488 61.300 0.171 0.000 1.311 56 I CB 0.518 38.529 38.000 0.019 0.000 1.401 56 I HN 0.354 nan 8.210 nan 0.000 0.491 57 K N 4.459 124.694 120.400 -0.275 0.000 2.285 57 K HA 0.311 4.631 4.320 -0.001 0.000 0.286 57 K C 0.964 177.326 176.600 -0.397 0.000 1.072 57 K CA -0.259 55.529 56.287 -0.833 0.000 0.913 57 K CB 0.949 32.559 32.500 -1.483 0.000 1.067 57 K HN 0.691 nan 8.250 nan 0.000 0.479 58 I N 1.439 121.827 120.570 -0.302 0.000 3.228 58 I HA 0.301 4.471 4.170 -0.001 0.000 0.279 58 I C 0.205 176.421 176.117 0.164 0.000 1.221 58 I CA -0.413 60.873 61.300 -0.022 0.000 1.458 58 I CB -1.267 36.742 38.000 0.015 0.000 1.105 58 I HN 0.723 nan 8.210 nan 0.000 0.445 59 W N -0.756 120.434 121.300 -0.183 0.000 3.248 59 W HA 0.634 5.293 4.660 -0.001 0.000 0.311 59 W C -2.249 174.186 176.519 -0.141 0.000 1.258 59 W CA -1.184 56.097 57.345 -0.107 0.000 1.191 59 W CB 0.675 30.118 29.460 -0.028 0.000 1.389 59 W HN -0.038 nan 8.180 nan 0.000 0.561 60 D N 1.496 121.913 120.400 0.028 0.000 2.256 60 D HA 0.260 4.900 4.640 -0.001 0.000 0.240 60 D C 1.260 177.582 176.300 0.037 0.000 1.062 60 D CA 0.009 53.948 54.000 -0.103 0.000 0.832 60 D CB 2.269 43.047 40.800 -0.038 0.000 1.135 60 D HN 0.369 nan 8.370 nan 0.000 0.484 61 S N 1.866 117.501 115.700 -0.109 0.000 2.345 61 S HA -0.191 4.279 4.470 -0.001 0.000 0.219 61 S C 1.994 176.644 174.600 0.083 0.000 1.031 61 S CA 1.639 59.877 58.200 0.064 0.000 0.984 61 S CB -0.839 62.346 63.200 -0.024 0.000 0.874 61 S HN 0.638 nan 8.310 nan 0.000 0.451 62 T N 0.837 115.408 114.554 0.029 0.000 2.778 62 T HA -0.152 4.197 4.350 -0.001 0.000 0.269 62 T C 1.937 176.664 174.700 0.044 0.000 1.050 62 T CA 2.066 64.188 62.100 0.035 0.000 1.137 62 T CB -1.262 67.618 68.868 0.019 0.000 0.860 62 T HN 0.725 nan 8.240 nan 0.000 0.468 63 T N -2.838 111.746 114.554 0.050 0.000 3.018 63 T HA 0.488 4.838 4.350 -0.001 0.000 0.246 63 T C 1.805 176.549 174.700 0.074 0.000 1.026 63 T CA 0.705 62.835 62.100 0.050 0.000 1.081 63 T CB -0.225 68.664 68.868 0.035 0.000 0.970 63 T HN 1.185 nan 8.240 nan 0.000 0.475 64 G N 1.979 110.850 108.800 0.119 0.000 2.165 64 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.226 64 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.226 64 G C -0.410 174.572 174.900 0.137 0.000 1.035 64 G CA -0.273 44.917 45.100 0.151 0.000 0.744 64 G HN 0.633 nan 8.290 nan 0.000 0.501 65 N N -0.571 118.216 118.700 0.145 0.000 2.370 65 N HA 0.614 5.354 4.740 -0.001 0.000 0.303 65 N C -0.049 175.565 175.510 0.173 0.000 1.103 65 N CA -0.361 52.758 53.050 0.116 0.000 0.848 65 N CB 2.425 40.951 38.487 0.065 0.000 1.235 65 N HN 0.087 nan 8.380 nan 0.000 0.496 66 V N 0.888 120.884 119.914 0.137 0.000 2.532 66 V HA 0.556 4.675 4.120 -0.001 0.000 0.295 66 V C 0.675 176.857 176.094 0.147 0.000 1.041 66 V CA -0.970 61.443 62.300 0.189 0.000 0.926 66 V CB 1.325 33.248 31.823 0.167 0.000 0.992 66 V HN 0.780 nan 8.190 nan 0.000 0.457 67 A N 3.385 126.320 122.820 0.191 0.000 2.327 67 A HA 0.684 5.003 4.320 -0.001 0.000 0.255 67 A C 0.323 178.030 177.584 0.205 0.000 1.099 67 A CA -0.174 51.960 52.037 0.162 0.000 0.801 67 A CB 0.368 19.467 19.000 0.166 0.000 1.062 67 A HN 0.796 nan 8.150 nan 0.000 0.496 68 S N -0.412 115.361 115.700 0.121 0.000 2.521 68 S HA 0.751 5.221 4.470 -0.001 0.000 0.295 68 S C -0.934 173.718 174.600 0.087 0.000 1.098 68 S CA -0.340 57.862 58.200 0.003 0.000 0.999 68 S CB 0.996 64.103 63.200 -0.154 0.000 1.034 68 S HN 0.828 nan 8.310 nan 0.000 0.483 69 F N -0.034 119.899 119.950 -0.030 0.000 2.643 69 F HA 0.851 5.378 4.527 -0.001 0.000 0.314 69 F C -0.781 174.894 175.800 -0.208 0.000 1.096 69 F CA -0.982 56.890 58.000 -0.214 0.000 0.953 69 F CB 1.344 40.195 39.000 -0.248 0.000 1.345 69 F HN 0.526 nan 8.300 nan 0.000 0.468 70 E N 0.704 120.731 120.200 -0.289 0.000 2.304 70 E HA 0.477 4.826 4.350 -0.001 0.000 0.277 70 E C -1.951 174.535 176.600 -0.189 0.000 0.898 70 E CA -0.581 55.673 56.400 -0.244 0.000 0.764 70 E CB 2.360 31.924 29.700 -0.227 0.000 1.216 70 E HN 0.944 nan 8.360 nan 0.000 0.419 71 T N 3.350 117.908 114.554 0.006 0.000 2.912 71 T HA 0.628 4.977 4.350 -0.001 0.000 0.299 71 T C -1.268 173.543 174.700 0.186 0.000 1.052 71 T CA -0.558 61.642 62.100 0.167 0.000 0.996 71 T CB 0.954 70.149 68.868 0.544 0.000 1.070 71 T HN 0.489 nan 8.240 nan 0.000 0.465 72 R N 2.404 123.062 120.500 0.263 0.000 2.807 72 R HA 0.854 5.193 4.340 -0.001 0.000 0.276 72 R C -1.338 175.262 176.300 0.500 0.000 0.979 72 R CA -0.831 55.377 56.100 0.181 0.000 0.928 72 R CB 1.847 32.182 30.300 0.058 0.000 1.191 72 R HN 0.666 nan 8.270 nan 0.000 0.471 73 F N -2.420 117.684 119.950 0.256 0.000 2.725 73 F HA 0.535 5.062 4.527 -0.001 0.000 0.309 73 F C -1.427 174.451 175.800 0.130 0.000 1.132 73 F CA -0.966 57.214 58.000 0.301 0.000 0.957 73 F CB 1.445 40.660 39.000 0.359 0.000 1.286 73 F HN 0.260 nan 8.300 nan 0.000 0.440 74 S N 2.113 118.033 115.700 0.367 0.000 2.472 74 S HA 0.842 5.311 4.470 -0.001 0.000 0.303 74 S C -1.189 173.589 174.600 0.298 0.000 1.099 74 S CA -0.583 57.693 58.200 0.127 0.000 1.077 74 S CB 1.300 64.562 63.200 0.103 0.000 1.031 74 S HN 0.740 nan 8.310 nan 0.000 0.487 75 F N 0.650 120.682 119.950 0.137 0.000 2.613 75 F HA 0.837 5.363 4.527 -0.001 0.000 0.314 75 F C -0.975 174.899 175.800 0.124 0.000 1.075 75 F CA -1.399 56.687 58.000 0.145 0.000 0.945 75 F CB 1.227 40.305 39.000 0.130 0.000 1.310 75 F HN 0.444 nan 8.300 nan 0.000 0.467 76 N N 2.120 121.128 118.700 0.514 0.000 2.461 76 N HA 0.500 5.240 4.740 -0.001 0.000 0.284 76 N C -2.079 173.666 175.510 0.392 0.000 1.049 76 N CA -0.451 52.830 53.050 0.384 0.000 0.889 76 N CB 1.280 39.901 38.487 0.224 0.000 1.365 76 N HN 0.769 nan 8.380 nan 0.000 0.499 77 I N 2.480 123.307 120.570 0.429 0.000 2.389 77 I HA 0.482 4.652 4.170 -0.001 0.000 0.288 77 I C 0.384 176.613 176.117 0.188 0.000 0.999 77 I CA -0.466 61.016 61.300 0.302 0.000 1.129 77 I CB 1.728 39.951 38.000 0.372 0.000 1.288 77 I HN 0.679 nan 8.210 nan 0.000 0.444 78 T N 4.972 119.581 114.554 0.091 0.000 2.792 78 T HA 0.564 4.914 4.350 -0.001 0.000 0.280 78 T C -0.308 174.396 174.700 0.007 0.000 0.990 78 T CA -0.642 61.486 62.100 0.046 0.000 0.960 78 T CB 0.794 69.677 68.868 0.024 0.000 0.939 78 T HN 0.529 nan 8.240 nan 0.000 0.439 79 Q N 4.148 123.955 119.800 0.012 0.000 2.425 79 Q HA 0.274 4.613 4.340 -0.001 0.000 0.254 79 Q C -1.769 174.206 176.000 -0.041 0.000 1.032 79 Q CA -1.854 53.957 55.803 0.013 0.000 0.798 79 Q CB 1.806 30.571 28.738 0.045 0.000 1.210 79 Q HN 0.484 nan 8.270 nan 0.000 0.491 80 P HA -0.174 nan 4.420 nan 0.000 0.215 80 P C -0.608 176.452 177.300 -0.399 0.000 1.157 80 P CA 1.438 64.302 63.100 -0.393 0.000 0.863 80 P CB 0.188 31.423 31.700 -0.775 0.000 0.787 81 Y N -2.429 117.870 120.300 -0.002 0.000 2.519 81 Y HA 0.650 5.199 4.550 -0.001 0.000 0.324 81 Y C 1.475 177.373 175.900 -0.005 0.000 1.214 81 Y CA -0.982 57.116 58.100 -0.004 0.000 1.260 81 Y CB 0.255 38.709 38.460 -0.009 0.000 1.311 81 Y HN -0.246 nan 8.280 nan 0.000 0.505 82 A N -0.229 122.692 122.820 0.168 0.000 2.167 82 A HA 0.445 4.765 4.320 -0.001 0.000 0.208 82 A C -0.010 177.613 177.584 0.066 0.000 1.198 82 A CA 0.819 52.909 52.037 0.089 0.000 0.863 82 A CB -0.423 18.612 19.000 0.058 0.000 0.904 82 A HN 0.906 nan 8.150 nan 0.000 0.484 83 Y N -1.335 119.002 120.300 0.062 0.000 2.362 83 Y HA 0.637 5.186 4.550 -0.001 0.000 0.326 83 Y C -2.272 173.596 175.900 -0.053 0.000 1.083 83 Y CA -1.922 56.180 58.100 0.004 0.000 1.073 83 Y CB -0.289 38.171 38.460 -0.001 0.000 1.211 83 Y HN 0.342 nan 8.280 nan 0.000 0.433 84 P HA 0.608 nan 4.420 nan 0.000 0.274 84 P C 0.035 177.307 177.300 -0.046 0.000 1.246 84 P CA 0.543 63.590 63.100 -0.088 0.000 0.795 84 P CB 0.458 nan 31.700 nan 0.000 1.006 85 E N 2.776 122.969 120.200 -0.012 0.000 2.465 85 E HA 0.284 4.634 4.350 -0.001 0.000 0.260 85 E C -1.568 175.026 176.600 -0.010 0.000 0.980 85 E CA -0.646 55.779 56.400 0.042 0.000 0.927 85 E CB -0.917 28.864 29.700 0.135 0.000 0.934 85 E HN 0.633 nan 8.360 nan 0.000 0.459 86 P HA 0.475 nan 4.420 nan 0.000 0.270 86 P C -0.575 176.719 177.300 -0.010 0.000 1.223 86 P CA 0.482 63.594 63.100 0.020 0.000 0.785 86 P CB 1.178 32.922 31.700 0.073 0.000 0.923 87 A N 1.121 123.921 122.820 -0.034 0.000 2.601 87 A HA 0.467 4.787 4.320 -0.001 0.000 0.291 87 A C -0.437 177.194 177.584 0.079 0.000 1.075 87 A CA -0.395 51.623 52.037 -0.032 0.000 0.671 87 A CB 0.673 19.435 19.000 -0.397 0.000 1.277 87 A HN 0.391 nan 8.150 nan 0.000 0.417 88 D N -0.965 119.518 120.400 0.138 0.000 2.597 88 D HA 0.459 5.098 4.640 -0.001 0.000 0.261 88 D C 0.748 177.120 176.300 0.121 0.000 1.023 88 D CA 1.562 55.630 54.000 0.113 0.000 0.927 88 D CB 1.023 41.858 40.800 0.060 0.000 1.168 88 D HN 1.209 nan 8.370 nan 0.000 0.491 89 G N -0.397 108.435 108.800 0.052 0.000 2.324 89 G HA2 0.399 4.358 3.960 -0.001 0.000 0.293 89 G HA3 0.399 4.358 3.960 -0.001 0.000 0.293 89 G C -2.343 172.367 174.900 -0.317 0.000 1.297 89 G CA -0.801 44.273 45.100 -0.043 0.000 0.853 89 G HN 0.162 nan 8.290 nan 0.000 0.535 90 L N -0.744 120.351 121.223 -0.213 0.000 2.371 90 L HA 1.065 5.404 4.340 -0.001 0.000 0.262 90 L C 0.090 176.988 176.870 0.047 0.000 1.006 90 L CA 0.699 55.379 54.840 -0.268 0.000 0.818 90 L CB 1.970 43.756 42.059 -0.454 0.000 1.354 90 L HN 1.930 nan 8.230 nan 0.000 0.415 91 T N 1.374 115.966 114.554 0.063 0.000 2.957 91 T HA 0.503 4.852 4.350 -0.001 0.000 0.336 91 T C -1.281 173.583 174.700 0.272 0.000 1.462 91 T CA -0.343 61.908 62.100 0.252 0.000 1.073 91 T CB 0.427 69.414 68.868 0.199 0.000 1.319 91 T HN 0.722 nan 8.240 nan 0.000 0.485 92 F N 4.169 124.270 119.950 0.252 0.000 2.379 92 F HA 0.849 5.375 4.527 -0.001 0.000 0.332 92 F C -0.659 175.329 175.800 0.315 0.000 1.096 92 F CA -0.975 57.131 58.000 0.177 0.000 1.105 92 F CB 0.676 39.889 39.000 0.354 0.000 1.189 92 F HN 0.724 nan 8.300 nan 0.000 0.515 93 F N 3.613 123.153 119.950 -0.683 0.000 2.693 93 F HA 0.716 5.243 4.527 -0.001 0.000 0.309 93 F C -2.080 173.496 175.800 -0.372 0.000 1.129 93 F CA -1.581 56.228 58.000 -0.318 0.000 0.948 93 F CB 1.473 40.346 39.000 -0.212 0.000 1.315 93 F HN 0.366 nan 8.300 nan 0.000 0.447 94 M N 3.937 123.617 119.600 0.133 0.000 2.263 94 M HA 0.688 5.168 4.480 -0.001 0.000 0.295 94 M C -1.220 175.286 176.300 0.343 0.000 1.028 94 M CA -0.977 54.345 55.300 0.037 0.000 0.921 94 M CB 2.327 34.924 32.600 -0.006 0.000 1.601 94 M HN 0.715 nan 8.290 nan 0.000 0.440 95 V N 0.823 120.889 119.914 0.253 0.000 3.102 95 V HA 0.819 4.939 4.120 -0.001 0.000 0.312 95 V C -3.116 173.114 176.094 0.227 0.000 1.135 95 V CA -2.518 59.979 62.300 0.327 0.000 1.022 95 V CB 1.871 33.849 31.823 0.258 0.000 1.056 95 V HN 0.532 nan 8.190 nan 0.000 0.436 96 P HA 0.442 nan 4.420 nan 0.000 0.274 96 P C -2.805 174.571 177.300 0.126 0.000 1.246 96 P CA -1.407 61.812 63.100 0.200 0.000 0.795 96 P CB -0.130 31.708 31.700 0.230 0.000 1.006 97 P HA 0.111 nan 4.420 nan 0.000 0.272 97 P C 0.129 177.453 177.300 0.039 0.000 1.223 97 P CA 0.875 64.005 63.100 0.050 0.000 0.784 97 P CB -0.407 31.304 31.700 0.018 0.000 0.923 98 N N -0.567 118.144 118.700 0.020 0.000 2.696 98 N HA -0.174 4.566 4.740 -0.001 0.000 0.256 98 N C -0.019 175.506 175.510 0.024 0.000 1.031 98 N CA 0.953 54.010 53.050 0.012 0.000 0.730 98 N CB -2.166 36.321 38.487 0.000 0.000 0.894 98 N HN 0.453 nan 8.380 nan 0.000 0.544 99 S N 0.367 116.085 115.700 0.031 0.000 2.513 99 S HA 0.807 5.277 4.470 -0.001 0.000 0.299 99 S C -1.930 172.674 174.600 0.007 0.000 1.087 99 S CA -0.577 57.641 58.200 0.031 0.000 1.012 99 S CB 1.268 64.502 63.200 0.057 0.000 1.044 99 S HN 0.723 nan 8.310 nan 0.000 0.485 100 P HA 0.104 nan 4.420 nan 0.000 0.270 100 P C -1.046 176.223 177.300 -0.051 0.000 1.227 100 P CA -0.268 62.819 63.100 -0.022 0.000 0.788 100 P CB 0.364 32.054 31.700 -0.016 0.000 0.926 101 Q N -0.157 119.609 119.800 -0.057 0.000 2.261 101 Q HA 0.435 4.775 4.340 -0.001 0.000 0.252 101 Q C 0.811 176.752 176.000 -0.099 0.000 0.915 101 Q CA -0.500 55.248 55.803 -0.092 0.000 0.915 101 Q CB 1.152 29.848 28.738 -0.069 0.000 1.204 101 Q HN 0.616 nan 8.270 nan 0.000 0.421 102 G N 1.228 109.931 108.800 -0.161 0.000 2.651 102 G HA2 0.344 4.304 3.960 -0.001 0.000 0.260 102 G HA3 0.344 4.304 3.960 -0.001 0.000 0.260 102 G C -0.167 174.704 174.900 -0.048 0.000 1.216 102 G CA -0.175 44.853 45.100 -0.121 0.000 0.913 102 G HN 0.712 nan 8.290 nan 0.000 0.535 103 E N -1.132 119.075 120.200 0.011 0.000 2.374 103 E HA 0.482 4.832 4.350 -0.001 0.000 0.260 103 E C 0.687 177.337 176.600 0.084 0.000 1.101 103 E CA 0.221 56.659 56.400 0.063 0.000 0.907 103 E CB -0.413 29.351 29.700 0.107 0.000 1.014 103 E HN 1.051 nan 8.360 nan 0.000 0.427 104 D N -0.587 119.898 120.400 0.141 0.000 2.346 104 D HA 0.474 5.113 4.640 -0.001 0.000 0.249 104 D C 1.487 177.871 176.300 0.140 0.000 1.308 104 D CA 1.079 55.181 54.000 0.171 0.000 0.987 104 D CB -0.408 40.550 40.800 0.263 0.000 1.114 104 D HN 1.644 nan 8.370 nan 0.000 0.529 105 G N -1.135 107.712 108.800 0.078 0.000 2.685 105 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.329 105 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.329 105 G C 1.855 176.718 174.900 -0.062 0.000 1.271 105 G CA 1.861 46.870 45.100 -0.151 0.000 1.003 105 G HN 1.872 nan 8.290 nan 0.000 0.549 106 G N 0.197 108.943 108.800 -0.089 0.000 2.550 106 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.222 106 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.222 106 G C 1.342 176.401 174.900 0.265 0.000 1.113 106 G CA 1.525 46.731 45.100 0.177 0.000 0.748 106 G HN 0.740 nan 8.290 nan 0.000 0.585 107 N N 0.491 119.299 118.700 0.180 0.000 2.449 107 N HA 0.101 4.840 4.740 -0.001 0.000 0.191 107 N C 0.733 176.328 175.510 0.142 0.000 1.161 107 N CA 0.282 53.432 53.050 0.167 0.000 0.863 107 N CB 0.251 38.817 38.487 0.132 0.000 0.980 107 N HN 0.315 nan 8.380 nan 0.000 0.458 108 L N -0.520 120.757 121.223 0.091 0.000 4.137 108 L HA -0.285 4.055 4.340 -0.001 0.000 0.421 108 L C 0.896 177.726 176.870 -0.067 0.000 1.162 108 L CA 0.534 55.388 54.840 0.023 0.000 0.978 108 L CB -2.409 39.682 42.059 0.054 0.000 1.957 108 L HN 0.333 nan 8.230 nan 0.000 0.978 109 G N -1.850 106.915 108.800 -0.059 0.000 2.249 109 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.273 109 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.273 109 G C 0.456 175.171 174.900 -0.308 0.000 1.036 109 G CA 0.350 45.368 45.100 -0.137 0.000 0.824 109 G HN 0.368 nan 8.290 nan 0.000 0.504 110 V N -1.890 117.836 119.914 -0.314 0.000 3.102 110 V HA 0.448 4.567 4.120 -0.001 0.000 0.225 110 V C 0.888 176.621 176.094 -0.602 0.000 1.301 110 V CA 0.892 62.813 62.300 -0.632 0.000 1.308 110 V CB -0.099 31.222 31.823 -0.835 0.000 1.129 110 V HN 0.204 nan 8.190 nan 0.000 0.502 111 F N 1.082 120.939 119.950 -0.155 0.000 2.440 111 F HA 0.768 5.294 4.527 -0.001 0.000 0.328 111 F C 0.401 176.141 175.800 -0.100 0.000 1.070 111 F CA -0.494 57.430 58.000 -0.127 0.000 1.011 111 F CB 0.783 39.690 39.000 -0.155 0.000 1.226 111 F HN -0.017 nan 8.300 nan 0.000 0.491 112 K N 0.693 121.161 120.400 0.113 0.000 2.385 112 K HA 0.620 4.939 4.320 -0.001 0.000 0.248 112 K C -2.516 174.099 176.600 0.026 0.000 0.955 112 K CA -1.689 54.628 56.287 0.050 0.000 0.816 112 K CB 0.517 33.032 32.500 0.024 0.000 1.250 112 K HN 0.388 nan 8.250 nan 0.000 0.434 113 P HA 0.017 nan 4.420 nan 0.000 0.211 113 P C -1.249 176.043 177.300 -0.013 0.000 1.179 113 P CA 1.609 64.702 63.100 -0.011 0.000 0.910 113 P CB -0.989 30.724 31.700 0.022 0.000 0.785 114 P HA 0.262 nan 4.420 nan 0.000 0.264 114 P C 0.164 177.463 177.300 -0.002 0.000 1.193 114 P CA 0.410 63.511 63.100 0.001 0.000 0.763 114 P CB -0.540 31.164 31.700 0.007 0.000 0.810 115 E N 1.875 122.070 120.200 -0.009 0.000 3.400 115 E HA 0.263 4.612 4.350 -0.001 0.000 0.290 115 E C 1.497 178.100 176.600 0.004 0.000 1.464 115 E CA 0.667 57.063 56.400 -0.008 0.000 1.555 115 E CB -1.148 nan 29.700 nan 0.000 1.262 115 E HN 0.810 nan 8.360 nan 0.000 0.452 116 G N -0.561 108.246 108.800 0.012 0.000 2.559 116 G HA2 0.283 4.242 3.960 -0.001 0.000 0.209 116 G HA3 0.283 4.242 3.960 -0.001 0.000 0.209 116 G C 0.906 175.818 174.900 0.019 0.000 1.151 116 G CA 0.685 45.794 45.100 0.014 0.000 0.824 116 G HN 0.841 nan 8.290 nan 0.000 0.543 117 D N 0.317 120.731 120.400 0.024 0.000 2.414 117 D HA 0.416 5.056 4.640 -0.001 0.000 0.242 117 D C -0.254 176.063 176.300 0.029 0.000 1.129 117 D CA -0.275 53.736 54.000 0.018 0.000 0.885 117 D CB 0.505 41.299 40.800 -0.010 0.000 1.198 117 D HN 0.285 nan 8.370 nan 0.000 0.437 118 N N 0.066 118.777 118.700 0.019 0.000 2.476 118 N HA 0.587 5.326 4.740 -0.001 0.000 0.257 118 N C -0.928 174.586 175.510 0.005 0.000 0.970 118 N CA 0.107 53.151 53.050 -0.009 0.000 0.938 118 N CB 1.225 39.714 38.487 0.003 0.000 1.144 118 N HN 0.839 nan 8.380 nan 0.000 0.500 119 A N 2.458 125.270 122.820 -0.014 0.000 2.610 119 A HA 0.690 5.010 4.320 -0.001 0.000 0.291 119 A C -1.986 175.744 177.584 0.243 0.000 1.086 119 A CA -0.719 51.372 52.037 0.091 0.000 0.677 119 A CB 0.759 19.652 19.000 -0.178 0.000 1.278 119 A HN 0.561 nan 8.150 nan 0.000 0.414 120 F N 0.310 120.442 119.950 0.304 0.000 2.576 120 F HA 0.835 5.361 4.527 -0.001 0.000 0.313 120 F C -0.240 175.798 175.800 0.396 0.000 1.078 120 F CA 0.257 58.485 58.000 0.380 0.000 0.921 120 F CB 2.079 41.394 39.000 0.525 0.000 1.232 120 F HN 1.376 nan 8.300 nan 0.000 0.459 121 A N 3.686 126.205 122.820 -0.501 0.000 2.594 121 A HA 0.629 4.948 4.320 -0.001 0.000 0.296 121 A C -2.284 175.164 177.584 -0.227 0.000 1.056 121 A CA -0.682 51.296 52.037 -0.098 0.000 0.693 121 A CB 1.256 20.370 19.000 0.190 0.000 1.278 121 A HN 0.675 nan 8.150 nan 0.000 0.408 122 V N 2.720 122.717 119.914 0.139 0.000 2.347 122 V HA 0.473 4.593 4.120 -0.001 0.000 0.280 122 V C 0.111 176.271 176.094 0.110 0.000 1.021 122 V CA -0.119 62.238 62.300 0.095 0.000 0.847 122 V CB 1.089 33.073 31.823 0.268 0.000 0.990 122 V HN 0.994 nan 8.190 nan 0.000 0.444 123 E N 4.196 124.353 120.200 -0.071 0.000 2.212 123 E HA 0.644 4.993 4.350 -0.001 0.000 0.270 123 E C -1.539 174.849 176.600 -0.353 0.000 0.956 123 E CA -0.767 55.612 56.400 -0.036 0.000 0.825 123 E CB 1.824 31.563 29.700 0.065 0.000 1.167 123 E HN 0.400 nan 8.360 nan 0.000 0.400 124 F N 1.262 121.276 119.950 0.107 0.000 2.449 124 F HA 0.211 4.737 4.527 -0.001 0.000 0.344 124 F C -0.235 175.601 175.800 0.061 0.000 1.180 124 F CA -0.951 57.136 58.000 0.146 0.000 1.209 124 F CB 0.919 39.951 39.000 0.053 0.000 1.440 124 F HN 0.436 nan 8.300 nan 0.000 0.526 125 D N 1.390 121.804 120.400 0.022 0.000 2.401 125 D HA 0.059 4.699 4.640 -0.001 0.000 0.254 125 D C 1.132 177.307 176.300 -0.209 0.000 1.192 125 D CA 0.442 54.344 54.000 -0.163 0.000 0.885 125 D CB 1.254 41.759 40.800 -0.492 0.000 1.147 125 D HN 0.528 nan 8.370 nan 0.000 0.478 126 T N 0.878 115.409 114.554 -0.038 0.000 3.054 126 T HA 0.161 4.511 4.350 -0.001 0.000 0.255 126 T C 0.308 175.045 174.700 0.063 0.000 1.035 126 T CA -0.459 61.636 62.100 -0.008 0.000 0.941 126 T CB 0.066 68.995 68.868 0.100 0.000 1.026 126 T HN 0.225 nan 8.240 nan 0.000 0.533 127 F N 2.271 122.147 119.950 -0.123 0.000 2.547 127 F HA 0.512 5.038 4.527 -0.001 0.000 0.316 127 F C -0.522 175.198 175.800 -0.132 0.000 1.121 127 F CA -1.657 56.277 58.000 -0.110 0.000 0.911 127 F CB 2.251 41.196 39.000 -0.092 0.000 1.179 127 F HN -0.051 nan 8.300 nan 0.000 0.443 128 Q N 5.116 124.276 119.800 -1.066 0.000 2.423 128 Q HA 0.271 4.611 4.340 -0.001 0.000 0.235 128 Q C -0.757 174.579 176.000 -1.107 0.000 1.100 128 Q CA -0.280 55.021 55.803 -0.837 0.000 0.908 128 Q CB 0.064 28.505 28.738 -0.496 0.000 1.312 128 Q HN 0.753 nan 8.270 nan 0.000 0.497 129 N N 0.387 118.524 118.700 -0.939 0.000 2.332 129 N HA 0.045 4.785 4.740 -0.001 0.000 0.282 129 N C 1.116 176.117 175.510 -0.849 0.000 1.288 129 N CA 0.563 53.023 53.050 -0.984 0.000 0.949 129 N CB 0.327 37.897 38.487 -1.529 0.000 1.108 129 N HN 0.610 nan 8.380 nan 0.000 0.542 130 T N -3.171 110.902 114.554 -0.802 0.000 2.962 130 T HA -0.108 4.241 4.350 -0.001 0.000 0.270 130 T C 1.154 175.701 174.700 -0.256 0.000 1.088 130 T CA 1.052 62.912 62.100 -0.400 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 0.853 122.113 121.300 -0.067 0.000 3.220 131 W HA 0.539 5.199 4.660 -0.001 0.000 0.328 131 W C -0.620 175.852 176.519 -0.079 0.000 1.205 131 W CA -1.356 55.947 57.345 -0.071 0.000 1.773 131 W CB -0.111 29.305 29.460 -0.073 0.000 1.086 131 W HN -0.107 nan 8.180 nan 0.000 0.622 132 D N 1.663 121.932 120.400 -0.218 0.000 2.294 132 D HA 0.316 4.956 4.640 -0.001 0.000 0.250 132 D C -2.144 174.108 176.300 -0.080 0.000 1.058 132 D CA -1.334 52.639 54.000 -0.046 0.000 0.950 132 D CB 1.646 42.427 40.800 -0.032 0.000 1.158 132 D HN -0.185 nan 8.370 nan 0.000 0.453 133 P HA 0.285 nan 4.420 nan 0.000 0.301 133 P C -0.520 176.796 177.300 0.026 0.000 1.309 133 P CA -0.305 62.745 63.100 -0.083 0.000 0.782 133 P CB 0.185 31.786 31.700 -0.165 0.000 1.282 134 Q N -0.630 119.192 119.800 0.038 0.000 2.450 134 Q HA 0.361 4.700 4.340 -0.001 0.000 0.294 134 Q C 0.195 176.344 176.000 0.249 0.000 1.129 134 Q CA 0.370 56.227 55.803 0.091 0.000 0.970 134 Q CB -1.078 27.695 28.738 0.058 0.000 1.294 134 Q HN 0.419 nan 8.270 nan 0.000 0.453 135 V N -1.267 118.717 119.914 0.117 0.000 3.046 135 V HA 0.907 5.027 4.120 -0.001 0.000 0.316 135 V C -2.514 173.485 176.094 -0.157 0.000 1.104 135 V CA -2.202 60.071 62.300 -0.046 0.000 1.006 135 V CB 1.836 33.549 31.823 -0.183 0.000 1.058 135 V HN 0.994 nan 8.190 nan 0.000 0.440 136 P HA 0.450 nan 4.420 nan 0.000 0.278 136 P C -1.231 175.649 177.300 -0.700 0.000 1.258 136 P CA 0.132 62.850 63.100 -0.637 0.000 0.811 136 P CB 0.772 31.986 31.700 -0.810 0.000 1.063 137 H N -1.136 117.794 119.070 -0.233 0.000 3.008 137 H HA 0.559 5.115 4.556 -0.001 0.000 0.354 137 H C -0.992 174.502 175.328 0.277 0.000 1.252 137 H CA -1.133 54.940 56.048 0.040 0.000 1.117 137 H CB 0.967 30.743 29.762 0.024 0.000 1.857 137 H HN 0.191 nan 8.280 nan 0.000 0.547 138 I N 1.122 121.926 120.570 0.391 0.000 2.392 138 I HA 0.477 4.646 4.170 -0.001 0.000 0.295 138 I C 0.422 176.568 176.117 0.048 0.000 0.985 138 I CA -0.389 60.914 61.300 0.005 0.000 1.221 138 I CB 1.790 39.730 38.000 -0.100 0.000 1.366 138 I HN 0.752 nan 8.210 nan 0.000 0.467 139 G N 6.242 115.013 108.800 -0.049 0.000 2.620 139 G HA2 0.711 4.671 3.960 -0.001 0.000 0.301 139 G HA3 0.711 4.671 3.960 -0.001 0.000 0.301 139 G C -1.044 173.818 174.900 -0.064 0.000 1.347 139 G CA -0.492 44.606 45.100 -0.003 0.000 0.971 139 G HN 0.476 nan 8.290 nan 0.000 0.488 140 I N 2.126 122.667 120.570 -0.049 0.000 2.337 140 I HA 0.204 4.374 4.170 -0.001 0.000 0.285 140 I C -0.942 175.108 176.117 -0.112 0.000 1.041 140 I CA -0.742 60.517 61.300 -0.069 0.000 1.199 140 I CB 1.457 39.478 38.000 0.036 0.000 1.370 140 I HN 0.230 nan 8.210 nan 0.000 0.470 141 D N 6.925 127.203 120.400 -0.203 0.000 2.359 141 D HA 0.235 4.875 4.640 -0.001 0.000 0.230 141 D C -0.206 176.028 176.300 -0.110 0.000 1.118 141 D CA -0.124 53.775 54.000 -0.168 0.000 0.844 141 D CB 2.245 42.971 40.800 -0.124 0.000 1.059 141 D HN 0.069 nan 8.370 nan 0.000 0.493 142 V N 3.977 123.884 119.914 -0.011 0.000 2.257 142 V HA 0.171 4.291 4.120 -0.001 0.000 0.269 142 V C 0.390 176.523 176.094 0.064 0.000 1.040 142 V CA -0.829 61.554 62.300 0.139 0.000 0.813 142 V CB 0.005 31.931 31.823 0.171 0.000 1.065 142 V HN 0.539 nan 8.190 nan 0.000 0.457 143 N N 1.729 120.523 118.700 0.157 0.000 2.776 143 N HA -0.176 4.563 4.740 -0.001 0.000 0.250 143 N C -0.026 175.483 175.510 -0.002 0.000 1.112 143 N CA 1.507 54.636 53.050 0.132 0.000 0.733 143 N CB -0.750 37.738 38.487 0.001 0.000 1.097 143 N HN 0.834 nan 8.380 nan 0.000 0.558 144 S N -1.505 114.014 115.700 -0.301 0.000 2.580 144 S HA 0.418 4.888 4.470 -0.001 0.000 0.281 144 S C 0.851 174.701 174.600 -1.250 0.000 1.129 144 S CA -0.185 57.614 58.200 -0.669 0.000 0.862 144 S CB 0.584 63.555 63.200 -0.381 0.000 1.090 144 S HN 0.121 nan 8.310 nan 0.000 0.451 145 I N 1.545 121.323 120.570 -1.321 0.000 3.291 145 I HA 0.188 4.358 4.170 -0.001 0.000 0.279 145 I C 0.874 176.570 176.117 -0.703 0.000 1.294 145 I CA 0.130 60.768 61.300 -1.103 0.000 1.428 145 I CB -1.384 36.064 38.000 -0.920 0.000 1.070 145 I HN 0.527 nan 8.210 nan 0.000 0.478 146 V N 2.513 122.049 119.914 -0.630 0.000 2.387 146 V HA 0.207 4.326 4.120 -0.001 0.000 0.260 146 V C 0.791 176.747 176.094 -0.230 0.000 1.054 146 V CA -0.270 61.825 62.300 -0.342 0.000 0.967 146 V CB -0.085 31.583 31.823 -0.258 0.000 1.036 146 V HN 0.527 nan 8.190 nan 0.000 0.481 147 S N 3.586 119.200 115.700 -0.142 0.000 2.549 147 S HA 0.028 4.498 4.470 -0.001 0.000 0.286 147 S C 1.444 175.997 174.600 -0.078 0.000 1.314 147 S CA 0.063 58.200 58.200 -0.106 0.000 1.062 147 S CB 0.977 64.135 63.200 -0.070 0.000 0.865 147 S HN 1.005 nan 8.310 nan 0.000 0.498 148 S N 1.081 116.749 115.700 -0.053 0.000 2.489 148 S HA 0.149 4.618 4.470 -0.001 0.000 0.228 148 S C 0.447 175.040 174.600 -0.012 0.000 0.995 148 S CA 0.385 58.570 58.200 -0.025 0.000 0.934 148 S CB -0.027 63.176 63.200 0.004 0.000 0.771 148 S HN 0.516 nan 8.310 nan 0.000 0.522 149 K N 1.435 121.827 120.400 -0.013 0.000 2.543 149 K HA 0.427 4.747 4.320 -0.001 0.000 0.255 149 K C -1.256 175.333 176.600 -0.019 0.000 0.934 149 K CA -0.005 56.280 56.287 -0.004 0.000 0.810 149 K CB 2.265 34.780 32.500 0.025 0.000 1.315 149 K HN 0.394 nan 8.250 nan 0.000 0.433 150 T N -0.536 114.002 114.554 -0.027 0.000 2.883 150 T HA 0.756 5.106 4.350 -0.001 0.000 0.301 150 T C -1.293 173.422 174.700 0.025 0.000 1.158 150 T CA -0.900 61.176 62.100 -0.039 0.000 1.007 150 T CB 1.737 70.489 68.868 -0.194 0.000 1.186 150 T HN 0.308 nan 8.240 nan 0.000 0.499 151 L N 1.946 123.224 121.223 0.092 0.000 2.516 151 L HA 0.434 4.773 4.340 -0.001 0.000 0.267 151 L C -0.732 176.291 176.870 0.255 0.000 0.957 151 L CA -0.496 54.444 54.840 0.166 0.000 0.860 151 L CB 1.829 43.992 42.059 0.173 0.000 1.265 151 L HN 1.040 nan 8.230 nan 0.000 0.403 152 H N 5.035 124.192 119.070 0.144 0.000 2.803 152 H HA 0.379 4.935 4.556 -0.001 0.000 0.330 152 H C -1.552 173.834 175.328 0.098 0.000 1.057 152 H CA 0.223 56.333 56.048 0.104 0.000 1.458 152 H CB 0.732 30.523 29.762 0.049 0.000 1.470 152 H HN 0.576 nan 8.280 nan 0.000 0.560 153 F N 1.936 121.512 119.950 -0.622 0.000 2.578 153 F HA 0.366 4.893 4.527 -0.001 0.000 0.311 153 F C -1.010 174.455 175.800 -0.558 0.000 1.094 153 F CA -1.191 56.349 58.000 -0.765 0.000 0.923 153 F CB 1.248 39.590 39.000 -1.098 0.000 1.230 153 F HN 0.360 nan 8.300 nan 0.000 0.450 154 Q N 3.460 123.206 119.800 -0.089 0.000 2.307 154 Q HA 0.349 4.688 4.340 -0.001 0.000 0.259 154 Q C -0.817 175.229 176.000 0.076 0.000 0.998 154 Q CA -0.773 55.021 55.803 -0.014 0.000 0.923 154 Q CB 1.600 30.434 28.738 0.160 0.000 1.196 154 Q HN 0.761 nan 8.270 nan 0.000 0.416 155 L N 2.998 124.183 121.223 -0.063 0.000 2.380 155 L HA 0.126 4.465 4.340 -0.001 0.000 0.273 155 L C -0.316 176.427 176.870 -0.212 0.000 1.138 155 L CA 0.219 55.085 54.840 0.042 0.000 0.832 155 L CB 0.731 42.863 42.059 0.123 0.000 1.124 155 L HN 0.406 nan 8.230 nan 0.000 0.454 156 E N 3.938 123.792 120.200 -0.578 0.000 2.081 156 E HA 0.153 4.502 4.350 -0.001 0.000 0.281 156 E C -0.690 175.815 176.600 -0.157 0.000 0.986 156 E CA -0.363 55.779 56.400 -0.430 0.000 0.796 156 E CB 0.582 29.886 29.700 -0.660 0.000 1.085 156 E HN 0.491 nan 8.360 nan 0.000 0.398 157 N N 1.114 119.775 118.700 -0.065 0.000 2.440 157 N HA -0.019 4.721 4.740 -0.001 0.000 0.265 157 N C 1.005 176.527 175.510 0.020 0.000 1.239 157 N CA 1.198 54.250 53.050 0.002 0.000 0.909 157 N CB 0.579 39.064 38.487 -0.004 0.000 1.066 157 N HN 0.737 nan 8.380 nan 0.000 0.474 158 G N 1.869 110.708 108.800 0.064 0.000 2.166 158 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.260 158 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.260 158 G C 0.511 175.461 174.900 0.085 0.000 0.986 158 G CA 0.476 45.619 45.100 0.072 0.000 0.683 158 G HN 0.850 nan 8.290 nan 0.000 0.527 159 G N -1.357 107.500 108.800 0.095 0.000 2.462 159 G HA2 0.653 4.613 3.960 -0.001 0.000 0.319 159 G HA3 0.653 4.613 3.960 -0.001 0.000 0.319 159 G C -0.048 174.965 174.900 0.189 0.000 1.171 159 G CA -0.064 45.107 45.100 0.118 0.000 0.920 159 G HN 0.903 nan 8.290 nan 0.000 0.499 160 V N 0.877 120.884 119.914 0.156 0.000 2.432 160 V HA 0.535 4.654 4.120 -0.001 0.000 0.271 160 V C 0.787 176.853 176.094 -0.046 0.000 1.046 160 V CA -0.596 61.745 62.300 0.069 0.000 0.945 160 V CB 0.491 32.350 31.823 0.059 0.000 0.992 160 V HN 0.952 nan 8.190 nan 0.000 0.471 161 A N 5.062 127.634 122.820 -0.412 0.000 2.306 161 A HA 0.635 4.955 4.320 -0.001 0.000 0.314 161 A C -0.002 177.072 177.584 -0.850 0.000 1.164 161 A CA -0.721 50.707 52.037 -1.015 0.000 0.822 161 A CB 0.495 18.337 19.000 -1.930 0.000 1.130 161 A HN 0.793 nan 8.150 nan 0.000 0.496 162 N N 1.283 119.508 118.700 -0.791 0.000 2.443 162 N HA 0.444 5.184 4.740 -0.001 0.000 0.269 162 N C -1.331 173.840 175.510 -0.565 0.000 0.985 162 N CA -0.159 52.572 53.050 -0.532 0.000 0.921 162 N CB 2.000 40.249 38.487 -0.397 0.000 1.195 162 N HN 0.344 nan 8.380 nan 0.000 0.492 163 V N 2.219 121.779 119.914 -0.590 0.000 2.667 163 V HA 0.540 4.660 4.120 -0.001 0.000 0.308 163 V C -0.026 175.818 176.094 -0.417 0.000 1.048 163 V CA -0.661 61.286 62.300 -0.589 0.000 0.928 163 V CB 2.229 33.429 31.823 -1.038 0.000 1.004 163 V HN 0.269 nan 8.190 nan 0.000 0.444 164 V N 5.380 125.151 119.914 -0.238 0.000 2.623 164 V HA 0.540 4.659 4.120 -0.001 0.000 0.304 164 V C -0.685 175.365 176.094 -0.073 0.000 1.054 164 V CA -0.330 61.888 62.300 -0.136 0.000 0.882 164 V CB 1.883 33.647 31.823 -0.098 0.000 1.002 164 V HN 0.689 nan 8.190 nan 0.000 0.424 165 I N 4.350 124.892 120.570 -0.047 0.000 2.439 165 I HA 0.515 4.685 4.170 -0.001 0.000 0.283 165 I C -0.369 175.703 176.117 -0.075 0.000 1.023 165 I CA -0.461 60.835 61.300 -0.006 0.000 1.100 165 I CB 1.731 39.745 38.000 0.024 0.000 1.238 165 I HN 0.502 nan 8.210 nan 0.000 0.445 166 K N 5.646 125.980 120.400 -0.109 0.000 2.292 166 K HA 0.461 4.781 4.320 -0.001 0.000 0.257 166 K C -1.795 174.663 176.600 -0.237 0.000 0.940 166 K CA -0.673 55.482 56.287 -0.220 0.000 0.811 166 K CB 1.851 34.260 32.500 -0.153 0.000 1.120 166 K HN 0.437 nan 8.250 nan 0.000 0.428 167 Y N 3.189 123.092 120.300 -0.663 0.000 2.338 167 Y HA 0.327 4.877 4.550 -0.001 0.000 0.333 167 Y C -1.337 174.336 175.900 -0.379 0.000 0.968 167 Y CA -1.159 56.605 58.100 -0.561 0.000 1.123 167 Y CB 1.420 39.340 38.460 -0.899 0.000 1.165 167 Y HN 0.574 nan 8.280 nan 0.000 0.452 168 D N 5.339 125.282 120.400 -0.763 0.000 2.443 168 D HA 0.252 4.892 4.640 -0.001 0.000 0.221 168 D C 1.216 177.040 176.300 -0.793 0.000 1.097 168 D CA 0.623 54.251 54.000 -0.621 0.000 0.865 168 D CB 1.683 42.283 40.800 -0.334 0.000 1.034 168 D HN 0.971 nan 8.370 nan 0.000 0.511 169 S N 5.303 120.582 115.700 -0.701 0.000 2.378 169 S HA -0.184 4.286 4.470 -0.001 0.000 0.229 169 S C 0.077 174.531 174.600 -0.245 0.000 1.052 169 S CA 1.528 59.472 58.200 -0.427 0.000 1.084 169 S CB -1.103 62.002 63.200 -0.158 0.000 0.950 169 S HN 0.378 nan 8.310 nan 0.000 0.440 170 P HA -0.095 nan 4.420 nan 0.000 0.215 170 P C 1.319 178.555 177.300 -0.106 0.000 1.153 170 P CA 2.252 65.281 63.100 -0.118 0.000 0.853 170 P CB -0.493 31.145 31.700 -0.102 0.000 0.788 171 T N -4.756 109.715 114.554 -0.139 0.000 3.040 171 T HA 0.212 4.561 4.350 -0.001 0.000 0.250 171 T C 0.820 175.479 174.700 -0.068 0.000 1.058 171 T CA -0.325 61.721 62.100 -0.091 0.000 0.988 171 T CB -0.566 68.252 68.868 -0.083 0.000 0.993 171 T HN 0.063 nan 8.240 nan 0.000 0.519 172 K N 0.866 121.191 120.400 -0.125 0.000 3.069 172 K HA -0.132 4.188 4.320 -0.001 0.000 0.267 172 K C -0.601 176.091 176.600 0.153 0.000 1.082 172 K CA 0.362 56.672 56.287 0.037 0.000 0.782 172 K CB -1.983 30.587 32.500 0.115 0.000 1.230 172 K HN 0.573 nan 8.250 nan 0.000 0.488 173 I N 1.745 122.319 120.570 0.007 0.000 2.297 173 I HA 0.144 4.314 4.170 -0.001 0.000 0.291 173 I C 0.084 176.309 176.117 0.179 0.000 1.033 173 I CA -0.921 60.425 61.300 0.077 0.000 1.253 173 I CB 0.737 38.733 38.000 -0.006 0.000 1.396 173 I HN 0.044 nan 8.210 nan 0.000 0.476 174 L N 7.871 129.252 121.223 0.264 0.000 2.275 174 L HA 0.451 4.790 4.340 -0.001 0.000 0.288 174 L C -0.492 176.467 176.870 0.149 0.000 1.046 174 L CA 0.174 55.173 54.840 0.265 0.000 0.805 174 L CB 1.029 43.256 42.059 0.280 0.000 1.193 174 L HN 0.547 nan 8.230 nan 0.000 0.426 175 N N 3.419 122.175 118.700 0.093 0.000 2.238 175 N HA 0.706 5.446 4.740 -0.001 0.000 0.302 175 N C -1.896 173.648 175.510 0.056 0.000 1.072 175 N CA -0.511 52.574 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 0.325 nan 8.380 nan 0.000 0.478 176 V N 2.492 122.440 119.914 0.056 0.000 2.525 176 V HA 0.497 4.617 4.120 -0.001 0.000 0.299 176 V C -0.768 175.349 176.094 0.038 0.000 1.034 176 V CA -0.773 61.559 62.300 0.054 0.000 0.863 176 V CB 1.617 33.478 31.823 0.063 0.000 0.999 176 V HN 0.477 nan 8.190 nan 0.000 0.423 177 V N 5.996 125.915 119.914 0.007 0.000 2.409 177 V HA 0.547 4.667 4.120 -0.001 0.000 0.291 177 V C -0.636 175.424 176.094 -0.058 0.000 1.020 177 V CA -0.594 61.697 62.300 -0.014 0.000 0.848 177 V CB 1.781 33.578 31.823 -0.043 0.000 0.990 177 V HN 0.669 nan 8.190 nan 0.000 0.430 178 L N 5.146 126.347 121.223 -0.036 0.000 2.333 178 L HA 0.975 5.315 4.340 -0.001 0.000 0.280 178 L C -0.162 176.585 176.870 -0.205 0.000 1.004 178 L CA -0.356 54.385 54.840 -0.165 0.000 0.820 178 L CB 1.287 43.277 42.059 -0.115 0.000 1.247 178 L HN 0.767 nan 8.230 nan 0.000 0.416 179 A N 4.555 127.094 122.820 -0.468 0.000 2.422 179 A HA 0.755 5.075 4.320 -0.001 0.000 0.302 179 A C -1.589 175.557 177.584 -0.729 0.000 1.041 179 A CA -0.338 51.420 52.037 -0.464 0.000 0.708 179 A CB 0.803 19.542 19.000 -0.434 0.000 1.257 179 A HN 0.566 nan 8.150 nan 0.000 0.414 180 F N 1.944 121.762 119.950 -0.221 0.000 2.311 180 F HA 0.329 4.855 4.527 -0.001 0.000 0.371 180 F C 1.201 176.930 175.800 -0.119 0.000 1.083 180 F CA 0.037 57.937 58.000 -0.166 0.000 1.113 180 F CB 1.153 40.148 39.000 -0.008 0.000 1.349 180 F HN 0.890 nan 8.300 nan 0.000 0.470 181 H N 0.035 119.157 119.070 0.086 0.000 2.357 181 H HA -0.155 4.400 4.556 -0.001 0.000 0.301 181 H C 2.205 177.576 175.328 0.071 0.000 1.082 181 H CA 1.529 57.608 56.048 0.052 0.000 1.342 181 H CB 0.216 29.983 29.762 0.009 0.000 1.389 181 H HN 0.559 nan 8.280 nan 0.000 0.511 182 S N 0.259 116.084 115.700 0.208 0.000 2.520 182 S HA -0.099 4.370 4.470 -0.001 0.000 0.249 182 S C 1.613 176.278 174.600 0.108 0.000 0.983 182 S CA 1.260 59.541 58.200 0.135 0.000 0.958 182 S CB -0.233 63.036 63.200 0.115 0.000 0.750 182 S HN 0.194 nan 8.310 nan 0.000 0.527 183 V N -0.718 119.274 119.914 0.129 0.000 3.497 183 V HA 0.510 4.629 4.120 -0.001 0.000 0.272 183 V C 1.386 177.535 176.094 0.091 0.000 1.474 183 V CA 0.073 62.430 62.300 0.094 0.000 1.025 183 V CB -0.147 31.725 31.823 0.081 0.000 0.820 183 V HN 0.620 nan 8.190 nan 0.000 0.437 184 G N 2.490 111.357 108.800 0.113 0.000 2.203 184 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.231 184 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.231 184 G C 0.154 175.084 174.900 0.050 0.000 1.058 184 G CA 0.338 45.487 45.100 0.083 0.000 0.781 184 G HN 0.791 nan 8.290 nan 0.000 0.496 185 T N -2.577 112.016 114.554 0.065 0.000 2.856 185 T HA 0.791 5.140 4.350 -0.001 0.000 0.283 185 T C -0.414 174.200 174.700 -0.144 0.000 1.008 185 T CA -0.743 61.336 62.100 -0.036 0.000 0.997 185 T CB 3.231 72.152 68.868 0.087 0.000 0.992 185 T HN 0.964 nan 8.240 nan 0.000 0.454 186 V N 2.710 122.407 119.914 -0.362 0.000 2.760 186 V HA 0.528 4.648 4.120 -0.001 0.000 0.309 186 V C -1.593 174.189 176.094 -0.520 0.000 1.077 186 V CA -1.013 61.099 62.300 -0.313 0.000 0.910 186 V CB 1.640 33.373 31.823 -0.149 0.000 1.008 186 V HN 0.950 nan 8.190 nan 0.000 0.424 187 Y N 1.421 121.725 120.300 0.006 0.000 2.391 187 Y HA 0.689 5.238 4.550 -0.001 0.000 0.341 187 Y C 0.295 176.201 175.900 0.009 0.000 0.965 187 Y CA -0.616 57.508 58.100 0.039 0.000 1.067 187 Y CB 2.391 40.887 38.460 0.060 0.000 1.199 187 Y HN 0.574 nan 8.280 nan 0.000 0.450 188 T N 4.780 119.428 114.554 0.155 0.000 2.879 188 T HA 0.657 5.006 4.350 -0.001 0.000 0.290 188 T C -1.995 172.765 174.700 0.100 0.000 0.993 188 T CA -0.506 61.649 62.100 0.093 0.000 0.975 188 T CB 0.491 69.386 68.868 0.046 0.000 0.981 188 T HN 0.530 nan 8.240 nan 0.000 0.439 189 L N 4.785 126.058 121.223 0.083 0.000 2.410 189 L HA 0.880 5.219 4.340 -0.001 0.000 0.270 189 L C -1.106 175.804 176.870 0.066 0.000 0.983 189 L CA -0.027 54.859 54.840 0.076 0.000 0.822 189 L CB 2.232 44.335 42.059 0.073 0.000 1.285 189 L HN 0.718 nan 8.230 nan 0.000 0.409 190 S N 4.240 119.979 115.700 0.064 0.000 2.540 190 S HA 0.680 5.150 4.470 -0.001 0.000 0.275 190 S C -1.159 173.485 174.600 0.073 0.000 1.123 190 S CA -0.897 57.346 58.200 0.070 0.000 0.907 190 S CB 1.716 64.948 63.200 0.054 0.000 1.081 190 S HN 0.787 nan 8.310 nan 0.000 0.476 191 N N 0.971 119.729 118.700 0.096 0.000 2.610 191 N HA 0.464 5.204 4.740 -0.001 0.000 0.264 191 N C -1.525 174.057 175.510 0.119 0.000 1.348 191 N CA -0.650 52.456 53.050 0.094 0.000 0.819 191 N CB 1.716 40.259 38.487 0.092 0.000 1.521 191 N HN 0.649 nan 8.380 nan 0.000 0.497 192 I N 1.830 122.462 120.570 0.103 0.000 2.441 192 I HA 0.238 4.408 4.170 -0.001 0.000 0.287 192 I C -0.379 175.820 176.117 0.137 0.000 1.049 192 I CA -0.403 60.967 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 5.357 125.378 119.914 0.178 0.000 2.623 193 V HA 0.174 4.293 4.120 -0.001 0.000 0.304 193 V C -0.529 175.645 176.094 0.134 0.000 1.054 193 V CA -0.650 61.730 62.300 0.134 0.000 0.882 193 V CB 2.057 33.933 31.823 0.088 0.000 1.002 193 V HN 0.620 nan 8.190 nan 0.000 0.424 194 D N 4.455 124.906 120.400 0.084 0.000 2.564 194 D HA 0.271 4.910 4.640 -0.001 0.000 0.226 194 D C 1.328 177.648 176.300 0.033 0.000 1.149 194 D CA -0.075 53.971 54.000 0.077 0.000 0.994 194 D CB 0.650 41.468 40.800 0.030 0.000 1.029 194 D HN 0.484 nan 8.370 nan 0.000 0.517 195 L N 1.918 123.164 121.223 0.039 0.000 2.054 195 L HA -0.280 4.060 4.340 -0.001 0.000 0.220 195 L C 2.422 179.293 176.870 0.002 0.000 1.081 195 L CA 1.505 56.371 54.840 0.043 0.000 0.780 195 L CB -0.267 41.811 42.059 0.032 0.000 0.893 195 L HN 0.362 nan 8.230 nan 0.000 0.438 196 K N -0.147 120.144 120.400 -0.182 0.000 2.063 196 K HA -0.271 4.048 4.320 -0.001 0.000 0.208 196 K C 2.146 178.431 176.600 -0.524 0.000 1.048 196 K CA 1.824 57.723 56.287 -0.647 0.000 0.928 196 K CB -0.075 32.092 32.500 -0.556 0.000 0.713 196 K HN 0.331 nan 8.250 nan 0.000 0.442 197 Q N -0.169 119.483 119.800 -0.248 0.000 2.311 197 Q HA -0.097 4.243 4.340 -0.001 0.000 0.203 197 Q C 0.895 176.834 176.000 -0.101 0.000 0.954 197 Q CA 0.943 56.649 55.803 -0.161 0.000 0.885 197 Q CB 0.385 29.066 28.738 -0.095 0.000 0.963 197 Q HN 0.267 nan 8.270 nan 0.000 0.471 198 E N -0.710 119.450 120.200 -0.067 0.000 2.474 198 E HA 0.023 4.372 4.350 -0.001 0.000 0.194 198 E C -0.408 176.034 176.600 -0.264 0.000 1.041 198 E CA 0.275 56.599 56.400 -0.127 0.000 0.874 198 E CB 0.490 30.123 29.700 -0.112 0.000 0.914 198 E HN 0.275 nan 8.360 nan 0.000 0.498 199 F N 0.881 120.839 119.950 0.012 0.000 2.576 199 F HA 0.210 4.737 4.527 -0.001 0.000 0.365 199 F C -1.728 174.209 175.800 0.229 0.000 1.506 199 F CA -1.404 56.679 58.000 0.139 0.000 1.113 199 F CB 1.501 40.629 39.000 0.214 0.000 1.293 199 F HN -0.126 nan 8.300 nan 0.000 0.540 200 P HA -0.058 nan 4.420 nan 0.000 0.239 200 P C 0.326 177.864 177.300 0.397 0.000 1.184 200 P CA 1.108 64.366 63.100 0.263 0.000 0.760 200 P CB 0.384 32.131 31.700 0.080 0.000 0.884 201 N N -0.422 118.492 118.700 0.356 0.000 2.282 201 N HA 0.083 4.823 4.740 -0.001 0.000 0.185 201 N C 0.765 176.440 175.510 0.275 0.000 1.099 201 N CA 0.484 53.699 53.050 0.274 0.000 0.878 201 N CB 0.632 39.234 38.487 0.191 0.000 0.993 201 N HN 0.186 nan 8.380 nan 0.000 0.481 202 S N 0.262 116.177 115.700 0.358 0.000 2.668 202 S HA 0.387 4.856 4.470 -0.001 0.000 0.277 202 S C 0.392 175.073 174.600 0.135 0.000 1.170 202 S CA -0.617 57.728 58.200 0.243 0.000 0.994 202 S CB 1.171 64.519 63.200 0.248 0.000 1.051 202 S HN -0.043 nan 8.310 nan 0.000 0.484 203 E N 0.708 120.751 120.200 -0.262 0.000 2.418 203 E HA 0.015 4.365 4.350 -0.001 0.000 0.197 203 E C -0.758 175.436 176.600 -0.677 0.000 1.026 203 E CA 0.671 56.483 56.400 -0.980 0.000 0.862 203 E CB 0.121 29.154 29.700 -1.112 0.000 0.799 203 E HN 0.761 nan 8.360 nan 0.000 0.518 204 W N 0.602 121.788 121.300 -0.190 0.000 2.627 204 W HA 0.442 5.102 4.660 -0.001 0.000 0.339 204 W C -0.412 176.048 176.519 -0.099 0.000 1.058 204 W CA -0.890 56.380 57.345 -0.124 0.000 1.223 204 W CB 1.307 30.711 29.460 -0.094 0.000 1.389 204 W HN -0.311 nan 8.180 nan 0.000 0.541 205 V N -0.012 119.958 119.914 0.093 0.000 3.087 205 V HA 0.565 4.685 4.120 -0.001 0.000 0.306 205 V C -0.878 175.206 176.094 -0.017 0.000 1.187 205 V CA -1.210 61.074 62.300 -0.026 0.000 0.999 205 V CB 1.842 33.488 31.823 -0.295 0.000 1.049 205 V HN 0.576 nan 8.190 nan 0.000 0.431 206 N N 1.247 119.934 118.700 -0.021 0.000 2.498 206 N HA 0.655 5.395 4.740 -0.001 0.000 0.287 206 N C -0.877 174.512 175.510 -0.202 0.000 1.097 206 N CA -0.166 52.852 53.050 -0.053 0.000 0.973 206 N CB 2.058 40.542 38.487 -0.004 0.000 1.153 206 N HN 0.680 nan 8.380 nan 0.000 0.472 207 V N 0.647 120.412 119.914 -0.247 0.000 2.513 207 V HA 0.855 4.975 4.120 -0.001 0.000 0.299 207 V C 0.624 176.473 176.094 -0.408 0.000 1.035 207 V CA -0.442 61.603 62.300 -0.425 0.000 0.889 207 V CB 1.517 33.111 31.823 -0.381 0.000 0.988 207 V HN 0.846 nan 8.190 nan 0.000 0.440 208 G N 3.329 111.552 108.800 -0.961 0.000 2.559 208 G HA2 0.632 4.592 3.960 -0.001 0.000 0.291 208 G HA3 0.632 4.592 3.960 -0.001 0.000 0.291 208 G C -1.972 172.335 174.900 -0.988 0.000 1.424 208 G CA -0.751 43.869 45.100 -0.801 0.000 0.786 208 G HN 0.578 nan 8.290 nan 0.000 0.485 209 L N 0.326 121.192 121.223 -0.594 0.000 2.330 209 L HA 0.862 5.202 4.340 -0.001 0.000 0.271 209 L C 0.291 177.145 176.870 -0.026 0.000 1.013 209 L CA -0.918 53.670 54.840 -0.420 0.000 0.816 209 L CB 2.119 43.737 42.059 -0.736 0.000 1.287 209 L HN 0.636 nan 8.230 nan 0.000 0.435 210 S N 0.800 116.497 115.700 -0.005 0.000 2.550 210 S HA 0.915 5.384 4.470 -0.001 0.000 0.270 210 S C -1.601 172.925 174.600 -0.123 0.000 1.145 210 S CA -0.099 58.081 58.200 -0.034 0.000 0.852 210 S CB 1.973 65.132 63.200 -0.069 0.000 1.119 210 S HN 0.883 nan 8.310 nan 0.000 0.465 211 A N 1.544 124.282 122.820 -0.136 0.000 2.609 211 A HA 0.968 5.288 4.320 -0.001 0.000 0.291 211 A C -0.601 176.935 177.584 -0.080 0.000 1.096 211 A CA -0.286 51.611 52.037 -0.233 0.000 0.684 211 A CB 1.398 20.179 19.000 -0.364 0.000 1.282 211 A HN 1.738 nan 8.150 nan 0.000 0.412 212 T N -1.600 112.933 114.554 -0.036 0.000 2.942 212 T HA 0.734 5.084 4.350 -0.001 0.000 0.327 212 T C -0.357 174.471 174.700 0.213 0.000 1.360 212 T CA 0.025 62.183 62.100 0.097 0.000 1.055 212 T CB 1.126 70.023 68.868 0.049 0.000 1.261 212 T HN 1.701 nan 8.240 nan 0.000 0.485 213 T N -0.394 114.269 114.554 0.181 0.000 2.952 213 T HA 0.785 5.135 4.350 -0.001 0.000 0.286 213 T C 1.091 175.860 174.700 0.116 0.000 1.024 213 T CA -0.368 61.826 62.100 0.156 0.000 1.029 213 T CB 1.002 69.950 68.868 0.133 0.000 1.094 213 T HN 1.207 nan 8.240 nan 0.000 0.515 214 G N -0.390 108.435 108.800 0.042 0.000 2.945 214 G HA2 0.089 4.048 3.960 -0.001 0.000 0.248 214 G HA3 0.089 4.048 3.960 -0.001 0.000 0.248 214 G C -0.224 174.789 174.900 0.188 0.000 1.250 214 G CA -0.155 44.923 45.100 -0.037 0.000 0.886 214 G HN 0.736 nan 8.290 nan 0.000 0.609 215 Y N -0.357 119.883 120.300 -0.101 0.000 2.457 215 Y HA 0.373 4.922 4.550 -0.001 0.000 0.263 215 Y C 1.799 177.566 175.900 -0.220 0.000 1.164 215 Y CA 0.522 58.597 58.100 -0.042 0.000 1.274 215 Y CB -0.447 37.981 38.460 -0.052 0.000 1.097 215 Y HN 0.740 nan 8.280 nan 0.000 0.523 216 Q N 0.236 119.866 119.800 -0.284 0.000 2.814 216 Q HA 0.784 5.124 4.340 -0.001 0.000 0.283 216 Q C -0.279 175.008 176.000 -1.189 0.000 1.071 216 Q CA -0.561 54.817 55.803 -0.709 0.000 0.849 216 Q CB 0.062 28.539 28.738 -0.435 0.000 1.437 216 Q HN 0.211 nan 8.270 nan 0.000 0.492 217 K N 1.629 121.245 120.400 -1.307 0.000 2.267 217 K HA 0.561 4.881 4.320 -0.001 0.000 0.282 217 K C 0.112 176.433 176.600 -0.466 0.000 1.078 217 K CA 0.222 55.857 56.287 -1.086 0.000 0.903 217 K CB -0.343 nan 32.500 nan 0.000 1.111 217 K HN 0.897 nan 8.250 nan 0.000 0.475 218 N N -0.790 117.750 118.700 -0.267 0.000 2.993 218 N HA -0.111 4.629 4.740 -0.001 0.000 0.207 218 N C 0.174 175.530 175.510 -0.256 0.000 0.916 218 N CA 1.130 53.943 53.050 -0.396 0.000 1.033 218 N CB -1.550 36.536 38.487 -0.668 0.000 1.028 218 N HN 1.057 nan 8.380 nan 0.000 0.565 219 A N 0.431 123.137 122.820 -0.190 0.000 3.168 219 A HA 0.694 5.014 4.320 -0.001 0.000 0.260 219 A C 0.659 178.211 177.584 -0.054 0.000 1.598 219 A CA 0.624 52.567 52.037 -0.157 0.000 1.285 219 A CB -0.562 18.283 19.000 -0.258 0.000 1.149 219 A HN 0.527 nan 8.150 nan 0.000 0.630 220 V N 0.058 119.987 119.914 0.026 0.000 3.160 220 V HA 0.960 5.080 4.120 -0.001 0.000 0.310 220 V C -0.620 175.512 176.094 0.063 0.000 1.181 220 V CA -0.703 61.636 62.300 0.066 0.000 1.047 220 V CB 1.918 33.810 31.823 0.116 0.000 1.068 220 V HN 0.732 nan 8.190 nan 0.000 0.441 221 E N 0.512 120.681 120.200 -0.051 0.000 2.423 221 E HA 0.619 4.968 4.350 -0.001 0.000 0.280 221 E C -0.868 175.507 176.600 -0.374 0.000 1.030 221 E CA -0.199 56.115 56.400 -0.144 0.000 0.812 221 E CB 1.731 31.366 29.700 -0.109 0.000 1.313 221 E HN 1.011 nan 8.360 nan 0.000 0.456 222 T N -1.021 113.367 114.554 -0.277 0.000 2.909 222 T HA 0.411 4.761 4.350 -0.001 0.000 0.289 222 T C -0.518 173.987 174.700 -0.326 0.000 1.005 222 T CA -0.485 61.470 62.100 -0.242 0.000 1.084 222 T CB 0.431 69.261 68.868 -0.062 0.000 0.975 222 T HN 0.552 nan 8.240 nan 0.000 0.509 223 H N 0.735 119.827 119.070 0.036 0.000 2.854 223 H HA 0.386 4.942 4.556 -0.001 0.000 0.275 223 H C -0.626 174.712 175.328 0.016 0.000 1.198 223 H CA -0.652 55.405 56.048 0.015 0.000 1.489 223 H CB 0.812 30.560 29.762 -0.025 0.000 1.519 223 H HN 0.659 nan 8.280 nan 0.000 0.503 224 E N 3.018 123.322 120.200 0.173 0.000 2.171 224 E HA 0.330 4.679 4.350 -0.001 0.000 0.271 224 E C -0.465 176.247 176.600 0.187 0.000 0.916 224 E CA -0.894 55.587 56.400 0.135 0.000 0.774 224 E CB 2.110 31.889 29.700 0.132 0.000 1.128 224 E HN 0.347 nan 8.360 nan 0.000 0.403 225 I N 4.326 124.973 120.570 0.128 0.000 2.354 225 I HA 0.200 4.370 4.170 -0.001 0.000 0.292 225 I C 0.942 177.274 176.117 0.358 0.000 0.989 225 I CA -0.075 61.360 61.300 0.225 0.000 1.188 225 I CB 1.175 39.220 38.000 0.076 0.000 1.342 225 I HN 0.694 nan 8.210 nan 0.000 0.457 226 I N 3.342 124.153 120.570 0.403 0.000 2.731 226 I HA -0.033 4.137 4.170 -0.001 0.000 0.260 226 I C 0.872 177.253 176.117 0.440 0.000 1.138 226 I CA 0.660 62.194 61.300 0.390 0.000 1.461 226 I CB 0.211 38.368 38.000 0.263 0.000 1.128 226 I HN 0.696 nan 8.210 nan 0.000 0.438 227 S N -1.259 114.716 115.700 0.460 0.000 2.638 227 S HA 0.538 5.007 4.470 -0.001 0.000 0.274 227 S C -1.909 173.074 174.600 0.638 0.000 1.157 227 S CA -0.608 57.819 58.200 0.378 0.000 0.826 227 S CB 2.618 65.973 63.200 0.258 0.000 1.139 227 S HN 0.241 nan 8.310 nan 0.000 0.474 228 W N 2.088 123.600 121.300 0.354 0.000 3.662 228 W HA 0.521 5.181 4.660 -0.001 0.000 0.308 228 W C -1.380 175.391 176.519 0.420 0.000 1.128 228 W CA -0.333 57.318 57.345 0.510 0.000 1.305 228 W CB 0.795 30.671 29.460 0.692 0.000 1.097 228 W HN 1.118 nan 8.180 nan 0.000 0.393 229 S N 4.306 120.092 115.700 0.144 0.000 2.578 229 S HA 0.902 5.372 4.470 -0.001 0.000 0.301 229 S C -1.214 173.092 174.600 -0.489 0.000 1.091 229 S CA -0.574 57.436 58.200 -0.317 0.000 1.032 229 S CB 2.792 65.886 63.200 -0.176 0.000 1.064 229 S HN 0.625 nan 8.310 nan 0.000 0.508 230 F N 0.449 119.690 119.950 -1.181 0.000 2.643 230 F HA 0.741 5.268 4.527 -0.001 0.000 0.314 230 F C -0.930 174.472 175.800 -0.663 0.000 1.096 230 F CA -0.061 57.378 58.000 -0.936 0.000 0.953 230 F CB 2.223 40.325 39.000 -1.495 0.000 1.345 230 F HN 0.901 nan 8.300 nan 0.000 0.468 231 T N 2.621 116.451 114.554 -1.208 0.000 4.266 231 T HA 0.425 4.774 4.350 -0.001 0.000 0.368 231 T C -1.427 172.868 174.700 -0.674 0.000 0.992 231 T CA -0.127 61.564 62.100 -0.682 0.000 1.044 231 T CB -0.049 68.592 68.868 -0.378 0.000 1.150 231 T HN 1.096 nan 8.240 nan 0.000 0.470 232 S N 2.879 118.368 115.700 -0.352 0.000 2.713 232 S HA 0.917 5.386 4.470 -0.001 0.000 0.283 232 S C 0.153 174.728 174.600 -0.043 0.000 1.161 232 S CA -0.055 58.097 58.200 -0.081 0.000 0.999 232 S CB 1.610 64.901 63.200 0.152 0.000 1.039 232 S HN 1.758 nan 8.310 nan 0.000 0.548 233 S N 0.858 116.554 115.700 -0.005 0.000 2.446 233 S HA 0.514 4.984 4.470 -0.001 0.000 0.230 233 S C -1.108 173.488 174.600 -0.007 0.000 1.051 233 S CA -0.578 57.608 58.200 -0.022 0.000 1.113 233 S CB 0.220 63.387 63.200 -0.054 0.000 1.184 233 S HN 0.867 nan 8.310 nan 0.000 0.435 234 L N 3.130 124.351 121.223 -0.004 0.000 2.255 234 L HA 0.736 5.075 4.340 -0.001 0.000 0.289 234 L C 0.453 177.317 176.870 -0.010 0.000 1.046 234 L CA 0.136 54.974 54.840 -0.003 0.000 0.816 234 L CB 0.781 42.825 42.059 -0.025 0.000 1.197 234 L HN 0.799 nan 8.230 nan 0.000 0.427 235 Q N 3.176 122.972 119.800 -0.007 0.000 2.382 235 Q HA 0.764 5.104 4.340 -0.001 0.000 0.229 235 Q C 0.458 176.457 176.000 -0.002 0.000 1.006 235 Q CA 0.639 56.436 55.803 -0.009 0.000 0.916 235 Q CB 0.217 28.947 28.738 -0.014 0.000 1.235 235 Q HN 1.611 nan 8.270 nan 0.000 0.512 236 E N 0.000 120.199 120.200 -0.002 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 236 E CA 0.000 56.402 56.400 0.003 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