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_C 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 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 T N 1.314 115.876 114.554 0.014 0.000 2.916 2 T HA 0.626 4.975 4.350 -0.001 0.000 0.298 2 T C -1.380 173.343 174.700 0.039 0.000 1.031 2 T CA -0.382 61.724 62.100 0.011 0.000 0.993 2 T CB 1.534 70.395 68.868 -0.010 0.000 1.045 2 T HN 0.354 nan 8.240 nan 0.000 0.454 3 Q N 1.665 121.500 119.800 0.057 0.000 2.337 3 Q HA 0.769 5.108 4.340 -0.001 0.000 0.270 3 Q C -1.083 174.967 176.000 0.083 0.000 1.043 3 Q CA -0.858 55.011 55.803 0.110 0.000 0.794 3 Q CB 2.368 31.217 28.738 0.186 0.000 1.281 3 Q HN 0.566 nan 8.270 nan 0.000 0.446 4 S N 1.612 117.347 115.700 0.058 0.000 2.618 4 S HA 0.877 5.346 4.470 -0.001 0.000 0.277 4 S C -1.336 173.261 174.600 -0.005 0.000 1.138 4 S CA -0.810 57.362 58.200 -0.046 0.000 0.844 4 S CB 1.342 64.483 63.200 -0.099 0.000 1.127 4 S HN 0.599 nan 8.310 nan 0.000 0.474 5 F N -0.190 119.596 119.950 -0.273 0.000 2.690 5 F HA 0.788 5.315 4.527 -0.000 0.000 0.311 5 F C -1.568 173.904 175.800 -0.546 0.000 1.111 5 F CA -0.738 56.993 58.000 -0.448 0.000 1.003 5 F CB 1.045 39.642 39.000 -0.673 0.000 1.283 5 F HN 0.550 nan 8.300 nan 0.000 0.442 6 N N 2.024 120.476 118.700 -0.414 0.000 2.336 6 N HA 0.640 5.380 4.740 -0.001 0.000 0.290 6 N C -2.324 172.866 175.510 -0.532 0.000 1.058 6 N CA -0.665 52.139 53.050 -0.411 0.000 0.865 6 N CB 1.747 40.099 38.487 -0.225 0.000 1.581 6 N HN 0.609 nan 8.380 nan 0.000 0.480 7 F N 1.208 121.154 119.950 -0.007 0.000 2.532 7 F HA 0.347 4.873 4.527 -0.001 0.000 0.365 7 F C 1.324 177.017 175.800 -0.178 0.000 1.112 7 F CA -0.740 57.157 58.000 -0.170 0.000 1.082 7 F CB 1.117 39.846 39.000 -0.452 0.000 1.319 7 F HN 0.707 nan 8.300 nan 0.000 0.457 8 D N -0.053 120.367 120.400 0.033 0.000 2.348 8 D HA 0.283 4.923 4.640 -0.001 0.000 0.216 8 D C 0.768 177.084 176.300 0.026 0.000 0.970 8 D CA 1.768 55.789 54.000 0.034 0.000 0.889 8 D CB -0.622 40.195 40.800 0.029 0.000 0.912 8 D HN 0.801 nan 8.370 nan 0.000 0.524 9 H N -2.959 116.092 119.070 -0.032 0.000 2.932 9 H HA 0.660 5.216 4.556 -0.001 0.000 0.307 9 H C -1.903 173.323 175.328 -0.170 0.000 1.391 9 H CA -0.995 55.044 56.048 -0.015 0.000 1.130 9 H CB 0.842 30.645 29.762 0.068 0.000 1.836 9 H HN 0.133 nan 8.280 nan 0.000 0.522 10 F N 1.161 121.189 119.950 0.130 0.000 2.402 10 F HA 0.596 5.123 4.527 -0.001 0.000 0.355 10 F C 0.586 176.418 175.800 0.054 0.000 1.123 10 F CA -0.042 57.996 58.000 0.064 0.000 1.021 10 F CB 1.581 40.584 39.000 0.005 0.000 1.160 10 F HN 1.042 nan 8.300 nan 0.000 0.451 11 E N 1.384 121.709 120.200 0.208 0.000 2.266 11 E HA 0.586 4.935 4.350 -0.001 0.000 0.277 11 E C 0.045 176.717 176.600 0.121 0.000 1.018 11 E CA -0.308 56.178 56.400 0.143 0.000 0.840 11 E CB 0.401 30.172 29.700 0.118 0.000 1.082 11 E HN 0.769 nan 8.360 nan 0.000 0.395 12 E N 0.026 120.277 120.200 0.086 0.000 2.392 12 E HA 0.417 4.766 4.350 -0.001 0.000 0.264 12 E C 1.065 177.691 176.600 0.043 0.000 1.024 12 E CA 0.562 56.994 56.400 0.054 0.000 0.903 12 E CB -0.871 28.853 29.700 0.040 0.000 0.963 12 E HN 2.261 nan 8.360 nan 0.000 0.432 13 N N -0.624 118.091 118.700 0.025 0.000 2.735 13 N HA 0.073 4.812 4.740 -0.001 0.000 0.248 13 N C 0.612 176.136 175.510 0.024 0.000 1.083 13 N CA 1.651 54.711 53.050 0.016 0.000 0.703 13 N CB -2.253 36.242 38.487 0.012 0.000 1.005 13 N HN 2.131 nan 8.380 nan 0.000 0.550 14 S N -0.859 114.864 115.700 0.038 0.000 2.564 14 S HA 0.737 5.207 4.470 -0.001 0.000 0.278 14 S C 1.456 176.069 174.600 0.021 0.000 1.333 14 S CA 0.828 59.062 58.200 0.056 0.000 1.048 14 S CB 0.389 63.653 63.200 0.107 0.000 0.900 14 S HN 1.892 nan 8.310 nan 0.000 0.505 15 K N 1.173 121.582 120.400 0.015 0.000 2.476 15 K HA 0.237 4.556 4.320 -0.001 0.000 0.196 15 K C 0.947 177.505 176.600 -0.070 0.000 1.025 15 K CA 0.913 57.184 56.287 -0.026 0.000 1.138 15 K CB -0.546 31.940 32.500 -0.024 0.000 0.860 15 K HN 0.854 nan 8.250 nan 0.000 0.515 16 E N -1.089 119.084 120.200 -0.044 0.000 2.288 16 E HA 0.223 4.572 4.350 -0.001 0.000 0.200 16 E C 0.708 177.205 176.600 -0.172 0.000 0.880 16 E CA 0.519 56.832 56.400 -0.144 0.000 0.971 16 E CB 0.468 30.211 29.700 0.072 0.000 0.954 16 E HN 0.385 nan 8.360 nan 0.000 0.489 17 L N 2.816 124.010 121.223 -0.050 0.000 2.302 17 L HA 0.312 4.652 4.340 -0.001 0.000 0.285 17 L C 0.174 177.004 176.870 -0.066 0.000 1.090 17 L CA -0.292 54.514 54.840 -0.058 0.000 0.866 17 L CB -0.249 41.750 42.059 -0.100 0.000 1.244 17 L HN 0.073 nan 8.230 nan 0.000 0.435 18 N N 4.249 122.905 118.700 -0.073 0.000 2.605 18 N HA 0.280 5.019 4.740 -0.001 0.000 0.258 18 N C -0.328 175.155 175.510 -0.046 0.000 1.156 18 N CA -0.130 52.882 53.050 -0.064 0.000 1.008 18 N CB 0.311 38.752 38.487 -0.077 0.000 1.354 18 N HN 0.735 nan 8.380 nan 0.000 0.509 19 L N 2.193 123.384 121.223 -0.053 0.000 2.439 19 L HA 0.148 4.488 4.340 -0.001 0.000 0.269 19 L C 0.583 177.428 176.870 -0.042 0.000 1.179 19 L CA 0.005 54.812 54.840 -0.056 0.000 0.828 19 L CB 0.561 42.578 42.059 -0.071 0.000 1.106 19 L HN 0.325 nan 8.230 nan 0.000 0.467 20 Q N 2.777 122.553 119.800 -0.039 0.000 2.397 20 Q HA 0.540 4.880 4.340 -0.001 0.000 0.275 20 Q C -0.613 175.365 176.000 -0.036 0.000 1.090 20 Q CA -0.995 54.789 55.803 -0.032 0.000 0.809 20 Q CB 2.874 31.599 28.738 -0.022 0.000 1.362 20 Q HN 0.477 nan 8.270 nan 0.000 0.431 21 R N 0.339 120.819 120.500 -0.034 0.000 3.650 21 R HA -0.273 4.067 4.340 -0.001 0.000 0.550 21 R C 0.984 177.263 176.300 -0.035 0.000 0.241 21 R CA 1.139 57.219 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 -0.131 119.651 119.800 -0.031 0.000 2.404 22 Q HA -0.116 4.223 4.340 -0.001 0.000 0.214 22 Q C 0.683 176.662 176.000 -0.035 0.000 0.992 22 Q CA 1.729 57.514 55.803 -0.029 0.000 0.899 22 Q CB -0.456 28.271 28.738 -0.018 0.000 0.921 22 Q HN 0.482 nan 8.270 nan 0.000 0.453 23 A N 1.880 124.674 122.820 -0.044 0.000 2.491 23 A HA 0.310 4.630 4.320 -0.001 0.000 0.261 23 A C 0.491 178.033 177.584 -0.071 0.000 1.101 23 A CA 0.238 52.237 52.037 -0.064 0.000 0.772 23 A CB 0.128 19.080 19.000 -0.080 0.000 1.043 23 A HN 0.320 nan 8.150 nan 0.000 0.501 24 S N 1.948 117.602 115.700 -0.077 0.000 2.806 24 S HA 0.808 5.278 4.470 -0.001 0.000 0.306 24 S C -0.665 173.881 174.600 -0.091 0.000 1.167 24 S CA -0.754 57.404 58.200 -0.070 0.000 0.847 24 S CB 1.079 64.252 63.200 -0.045 0.000 1.216 24 S HN 0.569 nan 8.310 nan 0.000 0.532 25 I N 1.338 121.870 120.570 -0.063 0.000 2.411 25 I HA 0.525 4.694 4.170 -0.001 0.000 0.284 25 I C 0.617 176.730 176.117 -0.006 0.000 1.012 25 I CA -0.798 60.471 61.300 -0.051 0.000 1.119 25 I CB 1.314 39.297 38.000 -0.027 0.000 1.261 25 I HN 0.977 nan 8.210 nan 0.000 0.448 26 K N 2.944 123.347 120.400 0.005 0.000 2.187 26 K HA 0.476 4.795 4.320 -0.001 0.000 0.247 26 K C 1.179 177.805 176.600 0.043 0.000 1.019 26 K CA 0.537 56.838 56.287 0.023 0.000 0.893 26 K CB -0.061 32.457 32.500 0.030 0.000 1.025 26 K HN 0.838 nan 8.250 nan 0.000 0.500 27 S N -0.327 115.397 115.700 0.040 0.000 2.453 27 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 27 S C 2.111 176.746 174.600 0.059 0.000 1.005 27 S CA 1.627 59.854 58.200 0.045 0.000 0.949 27 S CB -0.860 62.360 63.200 0.035 0.000 0.774 27 S HN 1.143 nan 8.310 nan 0.000 0.510 28 N N 0.937 119.675 118.700 0.063 0.000 2.609 28 N HA 0.338 5.077 4.740 -0.001 0.000 0.190 28 N C 1.549 177.120 175.510 0.101 0.000 1.157 28 N CA 0.964 54.059 53.050 0.074 0.000 0.918 28 N CB -0.905 37.625 38.487 0.071 0.000 0.978 28 N HN 1.496 nan 8.380 nan 0.000 0.448 29 G N -1.427 107.444 108.800 0.118 0.000 2.160 29 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.244 29 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.244 29 G C -0.095 174.957 174.900 0.254 0.000 1.022 29 G CA 0.379 45.580 45.100 0.168 0.000 0.741 29 G HN 0.917 nan 8.290 nan 0.000 0.508 30 V N 0.222 120.263 119.914 0.211 0.000 2.769 30 V HA 0.726 4.846 4.120 -0.001 0.000 0.312 30 V C 0.182 176.314 176.094 0.064 0.000 1.061 30 V CA -1.006 61.428 62.300 0.224 0.000 0.931 30 V CB 1.921 33.833 31.823 0.147 0.000 1.010 30 V HN 0.489 nan 8.190 nan 0.000 0.433 31 L N 4.000 125.150 121.223 -0.121 0.000 2.260 31 L HA 0.484 4.823 4.340 -0.001 0.000 0.289 31 L C 0.081 176.834 176.870 -0.195 0.000 1.057 31 L CA 0.420 55.001 54.840 -0.432 0.000 0.811 31 L CB 0.893 42.283 42.059 -1.114 0.000 1.184 31 L HN 0.789 nan 8.230 nan 0.000 0.429 32 E N 4.708 124.831 120.200 -0.128 0.000 2.055 32 E HA 0.175 4.525 4.350 -0.001 0.000 0.274 32 E C 0.412 176.973 176.600 -0.064 0.000 0.949 32 E CA -0.272 56.095 56.400 -0.056 0.000 0.775 32 E CB 0.769 30.453 29.700 -0.026 0.000 1.097 32 E HN 0.870 nan 8.360 nan 0.000 0.404 33 L N 2.999 124.197 121.223 -0.042 0.000 2.093 33 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 33 L C 1.192 178.070 176.870 0.013 0.000 1.085 33 L CA 1.109 55.928 54.840 -0.036 0.000 0.755 33 L CB -0.142 41.892 42.059 -0.041 0.000 0.904 33 L HN 0.542 nan 8.230 nan 0.000 0.435 34 T N -2.878 111.712 114.554 0.061 0.000 2.921 34 T HA 0.366 4.715 4.350 -0.001 0.000 0.297 34 T C -0.406 174.307 174.700 0.021 0.000 1.013 34 T CA -1.118 61.019 62.100 0.061 0.000 0.990 34 T CB 2.191 71.150 68.868 0.150 0.000 1.023 34 T HN -0.219 nan 8.240 nan 0.000 0.447 35 K N 2.123 122.526 120.400 0.006 0.000 2.258 35 K HA 0.301 4.621 4.320 -0.001 0.000 0.264 35 K C 0.474 177.075 176.600 0.001 0.000 1.007 35 K CA -0.681 55.603 56.287 -0.005 0.000 0.941 35 K CB 1.448 33.937 32.500 -0.018 0.000 0.966 35 K HN 0.586 nan 8.250 nan 0.000 0.480 36 L N 0.983 122.209 121.223 0.005 0.000 2.575 36 L HA 0.061 4.401 4.340 -0.001 0.000 0.228 36 L C 0.086 176.977 176.870 0.036 0.000 1.075 36 L CA 0.832 55.689 54.840 0.028 0.000 0.867 36 L CB 0.471 42.546 42.059 0.026 0.000 1.097 36 L HN 0.860 nan 8.230 nan 0.000 0.485 37 T N -2.314 112.246 114.554 0.010 0.000 3.237 37 T HA 0.329 4.678 4.350 -0.001 0.000 0.319 37 T C -0.737 173.950 174.700 -0.022 0.000 1.037 37 T CA -0.632 61.468 62.100 -0.000 0.000 1.048 37 T CB 1.247 70.124 68.868 0.016 0.000 1.081 37 T HN 0.068 nan 8.240 nan 0.000 0.455 38 K N 2.515 122.888 120.400 -0.045 0.000 2.464 38 K HA 0.581 4.901 4.320 -0.001 0.000 0.252 38 K C 0.654 177.223 176.600 -0.050 0.000 1.000 38 K CA 0.515 56.771 56.287 -0.051 0.000 0.951 38 K CB -0.302 32.154 32.500 -0.072 0.000 1.183 38 K HN 1.232 nan 8.250 nan 0.000 0.445 39 N N 2.379 121.058 118.700 -0.034 0.000 3.087 39 N HA -0.119 4.620 4.740 -0.001 0.000 0.246 39 N C 0.810 176.307 175.510 -0.021 0.000 1.135 39 N CA 0.923 53.955 53.050 -0.030 0.000 0.733 39 N CB -2.257 nan 38.487 nan 0.000 1.096 39 N HN 1.063 nan 8.380 nan 0.000 0.552 40 G N -3.236 105.556 108.800 -0.013 0.000 2.328 40 G HA2 0.217 4.176 3.960 -0.001 0.000 0.256 40 G HA3 0.217 4.176 3.960 -0.001 0.000 0.256 40 G C 1.270 176.170 174.900 0.000 0.000 1.014 40 G CA 1.936 47.033 45.100 -0.004 0.000 0.620 40 G HN 2.363 nan 8.290 nan 0.000 0.530 41 V N 1.706 121.613 119.914 -0.012 0.000 2.481 41 V HA 0.762 4.882 4.120 -0.001 0.000 0.286 41 V C -1.386 174.700 176.094 -0.013 0.000 1.042 41 V CA -1.736 60.559 62.300 -0.010 0.000 0.928 41 V CB 1.128 32.934 31.823 -0.028 0.000 0.986 41 V HN 0.165 nan 8.190 nan 0.000 0.462 42 P HA 0.386 nan 4.420 nan 0.000 0.268 42 P C -0.615 176.678 177.300 -0.012 0.000 1.205 42 P CA 0.384 63.516 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 0.066 119.963 119.914 -0.030 0.000 3.158 43 V HA 0.878 4.997 4.120 -0.001 0.000 0.311 43 V C -0.826 175.284 176.094 0.026 0.000 1.181 43 V CA -0.904 61.261 62.300 -0.226 0.000 1.054 43 V CB 1.797 33.449 31.823 -0.285 0.000 1.085 43 V HN 0.847 nan 8.190 nan 0.000 0.446 44 W N -0.997 120.299 121.300 -0.006 0.000 3.179 44 W HA 0.779 5.438 4.660 -0.001 0.000 0.372 44 W C 0.284 176.819 176.519 0.027 0.000 1.137 44 W CA -0.967 56.381 57.345 0.005 0.000 1.100 44 W CB 0.904 30.359 29.460 -0.009 0.000 1.503 44 W HN 0.823 nan 8.180 nan 0.000 0.601 45 K N 0.426 121.062 120.400 0.393 0.000 3.035 45 K HA -0.234 4.086 4.320 -0.001 0.000 0.262 45 K C -0.010 176.677 176.600 0.146 0.000 1.024 45 K CA 0.974 57.447 56.287 0.311 0.000 0.748 45 K CB -1.048 31.627 32.500 0.292 0.000 1.247 45 K HN 0.584 nan 8.250 nan 0.000 0.482 46 S N 0.069 115.838 115.700 0.115 0.000 2.565 46 S HA 0.414 4.883 4.470 -0.001 0.000 0.274 46 S C -0.418 174.226 174.600 0.075 0.000 1.309 46 S CA 0.034 58.271 58.200 0.061 0.000 1.043 46 S CB 1.241 64.471 63.200 0.049 0.000 0.939 46 S HN 0.283 nan 8.310 nan 0.000 0.504 47 T N 3.160 117.738 114.554 0.040 0.000 2.991 47 T HA 0.644 4.994 4.350 -0.001 0.000 0.303 47 T C -0.314 174.385 174.700 -0.003 0.000 1.015 47 T CA -0.656 61.459 62.100 0.025 0.000 1.007 47 T CB 1.507 70.385 68.868 0.017 0.000 1.034 47 T HN 0.774 nan 8.240 nan 0.000 0.446 48 G N 2.391 111.183 108.800 -0.013 0.000 2.687 48 G HA2 0.712 4.671 3.960 -0.001 0.000 0.301 48 G HA3 0.712 4.671 3.960 -0.001 0.000 0.301 48 G C -1.108 173.762 174.900 -0.050 0.000 1.416 48 G CA -0.795 44.286 45.100 -0.032 0.000 1.005 48 G HN 0.575 nan 8.290 nan 0.000 0.509 49 R N 0.213 120.686 120.500 -0.044 0.000 2.807 49 R HA 0.808 5.148 4.340 -0.001 0.000 0.276 49 R C -0.890 175.398 176.300 -0.019 0.000 0.979 49 R CA -0.841 55.253 56.100 -0.009 0.000 0.928 49 R CB 2.689 32.993 30.300 0.007 0.000 1.191 49 R HN 0.695 nan 8.270 nan 0.000 0.471 50 A N 2.710 125.522 122.820 -0.013 0.000 2.442 50 A HA 0.538 4.858 4.320 -0.001 0.000 0.284 50 A C -1.427 176.155 177.584 -0.004 0.000 1.058 50 A CA -0.566 51.441 52.037 -0.050 0.000 0.738 50 A CB 0.754 19.665 19.000 -0.148 0.000 1.242 50 A HN 0.373 nan 8.150 nan 0.000 0.421 51 L N 0.813 122.056 121.223 0.033 0.000 2.335 51 L HA 0.565 4.905 4.340 -0.001 0.000 0.268 51 L C -0.238 176.695 176.870 0.105 0.000 1.016 51 L CA -0.658 54.214 54.840 0.052 0.000 0.805 51 L CB 0.786 42.853 42.059 0.014 0.000 1.311 51 L HN 0.673 nan 8.230 nan 0.000 0.456 52 Y N -0.016 120.242 120.300 -0.070 0.000 2.335 52 Y HA 0.488 5.037 4.550 -0.000 0.000 0.339 52 Y C 1.081 176.885 175.900 -0.160 0.000 0.987 52 Y CA -0.419 57.547 58.100 -0.222 0.000 1.140 52 Y CB 1.624 39.735 38.460 -0.582 0.000 1.173 52 Y HN 0.732 nan 8.280 nan 0.000 0.486 53 A N 3.790 126.235 122.820 -0.626 0.000 1.929 53 A HA -0.206 4.114 4.320 -0.001 0.000 0.221 53 A C 1.198 178.590 177.584 -0.321 0.000 1.211 53 A CA 2.208 53.980 52.037 -0.443 0.000 0.657 53 A CB -1.399 17.332 19.000 -0.449 0.000 0.827 53 A HN 0.865 nan 8.150 nan 0.000 0.462 54 E N 0.533 120.495 120.200 -0.396 0.000 2.283 54 E HA 0.535 4.885 4.350 -0.001 0.000 0.278 54 E C -2.801 173.894 176.600 0.159 0.000 1.027 54 E CA -2.245 54.135 56.400 -0.032 0.000 0.843 54 E CB -0.187 29.575 29.700 0.104 0.000 1.062 54 E HN 0.404 nan 8.360 nan 0.000 0.401 55 P HA 0.257 nan 4.420 nan 0.000 0.276 55 P C -0.561 176.984 177.300 0.408 0.000 1.230 55 P CA -0.450 62.779 63.100 0.215 0.000 0.776 55 P CB 0.913 32.694 31.700 0.135 0.000 0.888 56 I N 1.823 122.551 120.570 0.263 0.000 2.365 56 I HA 0.446 4.616 4.170 -0.001 0.000 0.291 56 I C 1.008 177.139 176.117 0.024 0.000 1.004 56 I CA -0.918 60.487 61.300 0.175 0.000 1.311 56 I CB 0.107 38.121 38.000 0.024 0.000 1.401 56 I HN 0.375 nan 8.210 nan 0.000 0.491 57 K N 3.920 124.156 120.400 -0.273 0.000 2.285 57 K HA 0.472 4.792 4.320 -0.001 0.000 0.286 57 K C 0.720 177.093 176.600 -0.378 0.000 1.072 57 K CA 0.090 55.893 56.287 -0.808 0.000 0.913 57 K CB 0.458 32.168 32.500 -1.317 0.000 1.067 57 K HN 1.008 nan 8.250 nan 0.000 0.479 58 I N -2.201 118.190 120.570 -0.298 0.000 3.462 58 I HA 0.440 4.610 4.170 -0.001 0.000 0.290 58 I C 0.594 176.812 176.117 0.168 0.000 1.236 58 I CA -0.402 60.887 61.300 -0.018 0.000 1.418 58 I CB -1.474 36.538 38.000 0.020 0.000 1.102 58 I HN 0.962 nan 8.210 nan 0.000 0.441 59 W N -0.740 120.451 121.300 -0.182 0.000 3.248 59 W HA 0.626 5.286 4.660 0.000 0.000 0.311 59 W C -2.260 174.175 176.519 -0.140 0.000 1.258 59 W CA -1.172 56.110 57.345 -0.106 0.000 1.191 59 W CB 0.684 30.128 29.460 -0.027 0.000 1.389 59 W HN -0.039 nan 8.180 nan 0.000 0.561 60 D N 1.269 121.686 120.400 0.028 0.000 2.303 60 D HA 0.399 5.039 4.640 -0.001 0.000 0.236 60 D C 1.405 177.727 176.300 0.037 0.000 1.068 60 D CA 0.585 54.524 54.000 -0.103 0.000 0.830 60 D CB 2.181 42.959 40.800 -0.037 0.000 1.109 60 D HN 0.575 nan 8.370 nan 0.000 0.496 61 S N 2.729 118.353 115.700 -0.126 0.000 2.359 61 S HA -0.206 4.264 4.470 -0.001 0.000 0.224 61 S C 1.783 176.453 174.600 0.117 0.000 1.035 61 S CA 2.576 60.803 58.200 0.045 0.000 1.018 61 S CB -0.756 62.406 63.200 -0.063 0.000 0.876 61 S HN 0.703 nan 8.310 nan 0.000 0.448 62 T N -0.262 114.325 114.554 0.055 0.000 2.809 62 T HA 0.310 4.659 4.350 -0.001 0.000 0.260 62 T C 2.294 177.032 174.700 0.063 0.000 1.039 62 T CA 2.742 64.876 62.100 0.057 0.000 1.141 62 T CB -1.497 67.391 68.868 0.034 0.000 0.869 62 T HN 0.524 nan 8.240 nan 0.000 0.437 63 T N 0.356 114.942 114.554 0.055 0.000 2.803 63 T HA 0.331 4.681 4.350 -0.001 0.000 0.269 63 T C 2.416 177.163 174.700 0.078 0.000 1.052 63 T CA 1.761 63.893 62.100 0.054 0.000 1.136 63 T CB -0.889 68.001 68.868 0.038 0.000 0.864 63 T HN 1.571 nan 8.240 nan 0.000 0.467 64 G N -0.454 108.422 108.800 0.126 0.000 2.160 64 G HA2 0.114 4.073 3.960 -0.001 0.000 0.251 64 G HA3 0.114 4.073 3.960 -0.001 0.000 0.251 64 G C 0.060 175.036 174.900 0.126 0.000 1.008 64 G CA 1.164 46.348 45.100 0.141 0.000 0.724 64 G HN 1.327 nan 8.290 nan 0.000 0.514 65 N N -1.241 117.541 118.700 0.138 0.000 2.384 65 N HA 0.842 5.582 4.740 -0.001 0.000 0.301 65 N C -0.264 175.349 175.510 0.171 0.000 1.133 65 N CA 0.012 53.129 53.050 0.111 0.000 0.853 65 N CB 2.314 40.839 38.487 0.064 0.000 1.241 65 N HN 0.823 nan 8.380 nan 0.000 0.502 66 V N 0.385 120.381 119.914 0.137 0.000 2.581 66 V HA 0.826 4.945 4.120 -0.001 0.000 0.303 66 V C 0.982 177.165 176.094 0.148 0.000 1.041 66 V CA -1.065 61.349 62.300 0.190 0.000 0.907 66 V CB 1.092 33.015 31.823 0.167 0.000 0.994 66 V HN 1.134 nan 8.190 nan 0.000 0.442 67 A N 2.622 125.558 122.820 0.193 0.000 2.346 67 A HA 0.812 5.131 4.320 -0.001 0.000 0.252 67 A C 0.501 178.208 177.584 0.205 0.000 1.089 67 A CA 0.464 52.599 52.037 0.162 0.000 0.797 67 A CB 0.189 19.289 19.000 0.167 0.000 1.047 67 A HN 1.368 nan 8.150 nan 0.000 0.494 68 S N -0.503 115.267 115.700 0.117 0.000 2.513 68 S HA 0.825 5.294 4.470 -0.001 0.000 0.299 68 S C -0.471 174.187 174.600 0.096 0.000 1.087 68 S CA -0.541 57.660 58.200 0.002 0.000 1.012 68 S CB 0.709 63.813 63.200 -0.160 0.000 1.044 68 S HN 1.640 nan 8.310 nan 0.000 0.485 69 F N -0.624 119.310 119.950 -0.027 0.000 2.662 69 F HA 0.886 5.413 4.527 -0.000 0.000 0.312 69 F C -0.799 174.877 175.800 -0.206 0.000 1.113 69 F CA -1.077 56.796 58.000 -0.212 0.000 0.951 69 F CB 1.460 40.312 39.000 -0.246 0.000 1.344 69 F HN 0.585 nan 8.300 nan 0.000 0.462 70 E N 0.723 120.749 120.200 -0.289 0.000 2.304 70 E HA 0.483 4.832 4.350 -0.001 0.000 0.277 70 E C -1.960 174.528 176.600 -0.187 0.000 0.898 70 E CA -0.577 55.677 56.400 -0.243 0.000 0.764 70 E CB 2.374 31.938 29.700 -0.226 0.000 1.216 70 E HN 0.946 nan 8.360 nan 0.000 0.419 71 T N 3.347 117.906 114.554 0.008 0.000 2.912 71 T HA 0.629 4.978 4.350 -0.001 0.000 0.299 71 T C -1.269 173.544 174.700 0.190 0.000 1.052 71 T CA -0.556 61.646 62.100 0.171 0.000 0.996 71 T CB 0.958 70.157 68.868 0.551 0.000 1.070 71 T HN 0.490 nan 8.240 nan 0.000 0.465 72 R N 2.396 123.056 120.500 0.267 0.000 2.807 72 R HA 0.854 5.193 4.340 -0.001 0.000 0.276 72 R C -1.344 175.257 176.300 0.501 0.000 0.979 72 R CA -0.831 55.378 56.100 0.183 0.000 0.928 72 R CB 1.852 32.187 30.300 0.059 0.000 1.191 72 R HN 0.666 nan 8.270 nan 0.000 0.471 73 F N -2.424 117.680 119.950 0.257 0.000 2.725 73 F HA 0.532 5.058 4.527 -0.000 0.000 0.309 73 F C -1.435 174.442 175.800 0.128 0.000 1.132 73 F CA -0.965 57.216 58.000 0.301 0.000 0.957 73 F CB 1.435 40.650 39.000 0.358 0.000 1.286 73 F HN 0.260 nan 8.300 nan 0.000 0.440 74 S N 2.127 118.044 115.700 0.363 0.000 2.472 74 S HA 0.842 5.312 4.470 -0.001 0.000 0.303 74 S C -1.188 173.587 174.600 0.292 0.000 1.099 74 S CA -0.583 57.690 58.200 0.122 0.000 1.077 74 S CB 1.297 64.554 63.200 0.095 0.000 1.031 74 S HN 0.741 nan 8.310 nan 0.000 0.487 75 F N 0.647 120.676 119.950 0.131 0.000 2.613 75 F HA 0.836 5.363 4.527 -0.001 0.000 0.314 75 F C -0.976 174.896 175.800 0.119 0.000 1.075 75 F CA -1.399 56.684 58.000 0.139 0.000 0.945 75 F CB 1.228 40.302 39.000 0.125 0.000 1.310 75 F HN 0.444 nan 8.300 nan 0.000 0.467 76 N N 2.118 121.124 118.700 0.510 0.000 2.461 76 N HA 0.502 5.241 4.740 -0.001 0.000 0.284 76 N C -2.076 173.667 175.510 0.388 0.000 1.049 76 N CA -0.446 52.831 53.050 0.379 0.000 0.889 76 N CB 1.278 39.896 38.487 0.218 0.000 1.365 76 N HN 0.769 nan 8.380 nan 0.000 0.499 77 I N 2.486 123.311 120.570 0.426 0.000 2.362 77 I HA 0.327 4.497 4.170 -0.001 0.000 0.289 77 I C -0.360 175.868 176.117 0.185 0.000 0.994 77 I CA -0.510 60.970 61.300 0.300 0.000 1.158 77 I CB 1.913 40.135 38.000 0.369 0.000 1.315 77 I HN 0.398 nan 8.210 nan 0.000 0.451 78 T N 5.627 120.234 114.554 0.088 0.000 2.812 78 T HA 0.365 4.715 4.350 -0.001 0.000 0.282 78 T C -0.500 174.203 174.700 0.005 0.000 0.990 78 T CA -0.684 61.441 62.100 0.042 0.000 0.960 78 T CB 1.330 70.209 68.868 0.019 0.000 0.948 78 T HN 0.458 nan 8.240 nan 0.000 0.438 79 Q N 3.377 123.184 119.800 0.010 0.000 2.425 79 Q HA 0.245 4.584 4.340 -0.001 0.000 0.254 79 Q C -1.851 174.124 176.000 -0.042 0.000 1.032 79 Q CA -2.064 53.746 55.803 0.011 0.000 0.798 79 Q CB 1.545 30.309 28.738 0.044 0.000 1.210 79 Q HN 0.373 nan 8.270 nan 0.000 0.491 80 P HA -0.177 nan 4.420 nan 0.000 0.215 80 P C -0.606 176.454 177.300 -0.400 0.000 1.157 80 P CA 1.445 64.308 63.100 -0.395 0.000 0.863 80 P CB 0.186 31.420 31.700 -0.777 0.000 0.787 81 Y N -2.441 117.857 120.300 -0.003 0.000 2.519 81 Y HA 0.650 5.199 4.550 -0.001 0.000 0.324 81 Y C 1.480 177.377 175.900 -0.005 0.000 1.214 81 Y CA -0.988 57.109 58.100 -0.005 0.000 1.260 81 Y CB 0.241 38.695 38.460 -0.010 0.000 1.311 81 Y HN -0.244 nan 8.280 nan 0.000 0.505 82 A N -0.238 122.682 122.820 0.167 0.000 2.167 82 A HA 0.451 4.771 4.320 -0.001 0.000 0.208 82 A C -0.007 177.616 177.584 0.065 0.000 1.198 82 A CA 0.821 52.911 52.037 0.088 0.000 0.863 82 A CB -0.422 18.613 19.000 0.057 0.000 0.904 82 A HN 0.902 nan 8.150 nan 0.000 0.484 83 Y N 0.589 120.926 120.300 0.061 0.000 2.401 83 Y HA 0.636 5.186 4.550 -0.001 0.000 0.330 83 Y C -3.089 172.779 175.900 -0.053 0.000 1.071 83 Y CA -2.625 55.478 58.100 0.004 0.000 1.049 83 Y CB 0.361 38.821 38.460 -0.001 0.000 1.239 83 Y HN 0.189 nan 8.280 nan 0.000 0.437 84 P HA 0.260 nan 4.420 nan 0.000 0.274 84 P C -0.579 176.694 177.300 -0.045 0.000 1.246 84 P CA -0.085 62.965 63.100 -0.085 0.000 0.795 84 P CB 1.362 32.975 31.700 -0.145 0.000 1.006 85 E N 1.449 121.643 120.200 -0.010 0.000 2.459 85 E HA 0.024 4.373 4.350 -0.001 0.000 0.264 85 E C -1.750 174.843 176.600 -0.012 0.000 1.055 85 E CA -0.555 55.868 56.400 0.039 0.000 0.957 85 E CB -0.155 29.622 29.700 0.129 0.000 0.952 85 E HN 0.389 nan 8.360 nan 0.000 0.448 86 P HA 0.333 nan 4.420 nan 0.000 0.279 86 P C -1.556 175.738 177.300 -0.009 0.000 1.252 86 P CA -0.379 62.733 63.100 0.020 0.000 0.811 86 P CB 1.576 33.319 31.700 0.073 0.000 1.035 87 A N 1.142 123.941 122.820 -0.035 0.000 2.601 87 A HA 0.495 4.815 4.320 -0.001 0.000 0.291 87 A C -0.540 177.091 177.584 0.077 0.000 1.075 87 A CA -0.344 51.674 52.037 -0.032 0.000 0.671 87 A CB 0.622 19.385 19.000 -0.394 0.000 1.277 87 A HN 0.385 nan 8.150 nan 0.000 0.417 88 D N -0.973 119.509 120.400 0.137 0.000 2.597 88 D HA 0.459 5.099 4.640 -0.001 0.000 0.261 88 D C 0.746 177.118 176.300 0.120 0.000 1.023 88 D CA 1.559 55.626 54.000 0.112 0.000 0.927 88 D CB 1.026 41.861 40.800 0.058 0.000 1.168 88 D HN 1.204 nan 8.370 nan 0.000 0.491 89 G N -0.397 108.434 108.800 0.051 0.000 2.324 89 G HA2 0.400 4.359 3.960 -0.001 0.000 0.293 89 G HA3 0.400 4.359 3.960 -0.001 0.000 0.293 89 G C -2.342 172.367 174.900 -0.318 0.000 1.297 89 G CA -0.803 44.271 45.100 -0.044 0.000 0.853 89 G HN 0.161 nan 8.290 nan 0.000 0.535 90 L N -0.726 120.368 121.223 -0.214 0.000 2.388 90 L HA 1.063 5.403 4.340 -0.001 0.000 0.264 90 L C 0.094 176.991 176.870 0.046 0.000 0.998 90 L CA 0.695 55.374 54.840 -0.268 0.000 0.817 90 L CB 1.967 43.753 42.059 -0.455 0.000 1.338 90 L HN 1.916 nan 8.230 nan 0.000 0.414 91 T N 1.394 115.985 114.554 0.062 0.000 2.957 91 T HA 0.504 4.854 4.350 -0.001 0.000 0.336 91 T C -1.274 173.590 174.700 0.273 0.000 1.462 91 T CA -0.345 61.905 62.100 0.251 0.000 1.073 91 T CB 0.436 69.424 68.868 0.199 0.000 1.319 91 T HN 0.719 nan 8.240 nan 0.000 0.485 92 F N 4.160 124.261 119.950 0.252 0.000 2.379 92 F HA 0.849 5.376 4.527 -0.001 0.000 0.332 92 F C -0.663 175.328 175.800 0.317 0.000 1.096 92 F CA -0.983 57.124 58.000 0.179 0.000 1.105 92 F CB 0.679 39.892 39.000 0.355 0.000 1.189 92 F HN 0.724 nan 8.300 nan 0.000 0.515 93 F N 3.587 123.130 119.950 -0.679 0.000 2.693 93 F HA 0.715 5.241 4.527 -0.001 0.000 0.309 93 F C -2.081 173.496 175.800 -0.371 0.000 1.129 93 F CA -1.581 56.230 58.000 -0.315 0.000 0.948 93 F CB 1.471 40.346 39.000 -0.210 0.000 1.315 93 F HN 0.367 nan 8.300 nan 0.000 0.447 94 M N 3.928 123.607 119.600 0.131 0.000 2.263 94 M HA 0.687 5.167 4.480 -0.001 0.000 0.295 94 M C -1.220 175.285 176.300 0.341 0.000 1.028 94 M CA -0.977 54.344 55.300 0.036 0.000 0.921 94 M CB 2.324 34.922 32.600 -0.004 0.000 1.601 94 M HN 0.714 nan 8.290 nan 0.000 0.440 95 V N 0.838 120.903 119.914 0.253 0.000 3.102 95 V HA 0.819 4.939 4.120 -0.001 0.000 0.312 95 V C -3.114 173.116 176.094 0.226 0.000 1.135 95 V CA -2.514 59.982 62.300 0.327 0.000 1.022 95 V CB 1.867 33.845 31.823 0.259 0.000 1.056 95 V HN 0.532 nan 8.190 nan 0.000 0.436 96 P HA 0.444 nan 4.420 nan 0.000 0.274 96 P C -2.800 174.577 177.300 0.128 0.000 1.246 96 P CA -1.392 61.828 63.100 0.200 0.000 0.795 96 P CB -0.138 31.700 31.700 0.230 0.000 1.006 97 P HA 0.115 nan 4.420 nan 0.000 0.272 97 P C 0.146 177.470 177.300 0.041 0.000 1.223 97 P CA 0.853 63.985 63.100 0.052 0.000 0.784 97 P CB -0.401 31.311 31.700 0.020 0.000 0.923 98 N N -1.368 117.345 118.700 0.021 0.000 2.696 98 N HA -0.035 4.705 4.740 -0.001 0.000 0.256 98 N C 0.102 175.627 175.510 0.026 0.000 1.031 98 N CA 0.932 53.989 53.050 0.013 0.000 0.730 98 N CB -2.419 36.069 38.487 0.002 0.000 0.894 98 N HN 0.854 nan 8.380 nan 0.000 0.544 99 S N 0.393 116.113 115.700 0.033 0.000 2.536 99 S HA 0.917 5.387 4.470 -0.001 0.000 0.298 99 S C -0.991 173.613 174.600 0.008 0.000 1.083 99 S CA -0.761 57.457 58.200 0.031 0.000 0.995 99 S CB 0.934 64.166 63.200 0.054 0.000 1.058 99 S HN 0.768 nan 8.310 nan 0.000 0.488 100 P HA 0.462 nan 4.420 nan 0.000 0.270 100 P C -0.264 177.006 177.300 -0.050 0.000 1.227 100 P CA -0.057 63.030 63.100 -0.021 0.000 0.788 100 P CB 0.017 31.708 31.700 -0.016 0.000 0.926 101 Q N 0.697 120.463 119.800 -0.057 0.000 2.259 101 Q HA 0.533 4.873 4.340 -0.001 0.000 0.246 101 Q C 0.698 176.637 176.000 -0.102 0.000 0.920 101 Q CA -0.175 55.571 55.803 -0.095 0.000 0.895 101 Q CB 0.316 29.010 28.738 -0.073 0.000 1.220 101 Q HN 0.781 nan 8.270 nan 0.000 0.439 102 G N 0.829 109.533 108.800 -0.160 0.000 2.599 102 G HA2 0.441 4.401 3.960 -0.001 0.000 0.264 102 G HA3 0.441 4.401 3.960 -0.001 0.000 0.264 102 G C -0.249 174.622 174.900 -0.047 0.000 1.200 102 G CA -0.409 44.620 45.100 -0.119 0.000 0.896 102 G HN 0.677 nan 8.290 nan 0.000 0.536 103 E N 0.223 120.430 120.200 0.012 0.000 2.392 103 E HA 0.098 4.447 4.350 -0.001 0.000 0.259 103 E C 0.209 176.856 176.600 0.079 0.000 1.108 103 E CA -0.222 56.217 56.400 0.065 0.000 0.916 103 E CB 0.854 30.621 29.700 0.112 0.000 0.989 103 E HN 0.594 nan 8.360 nan 0.000 0.432 104 D N 0.091 120.572 120.400 0.134 0.000 2.289 104 D HA 0.216 4.856 4.640 -0.001 0.000 0.266 104 D C 1.251 177.626 176.300 0.125 0.000 1.243 104 D CA 0.103 54.190 54.000 0.145 0.000 1.019 104 D CB -0.542 40.378 40.800 0.200 0.000 1.126 104 D HN 0.522 nan 8.370 nan 0.000 0.541 105 G N -0.791 108.056 108.800 0.079 0.000 2.684 105 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.332 105 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.332 105 G C 1.309 176.171 174.900 -0.062 0.000 1.306 105 G CA 1.845 46.853 45.100 -0.153 0.000 1.002 105 G HN 1.041 nan 8.290 nan 0.000 0.545 106 G N 0.105 108.851 108.800 -0.090 0.000 2.507 106 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.221 106 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.221 106 G C 1.355 176.413 174.900 0.263 0.000 1.119 106 G CA 1.489 46.694 45.100 0.175 0.000 0.751 106 G HN 0.724 nan 8.290 nan 0.000 0.574 107 N N 0.481 119.288 118.700 0.178 0.000 2.449 107 N HA 0.103 4.843 4.740 -0.001 0.000 0.191 107 N C 0.731 176.326 175.510 0.142 0.000 1.161 107 N CA 0.274 53.424 53.050 0.166 0.000 0.863 107 N CB 0.261 38.827 38.487 0.132 0.000 0.980 107 N HN 0.312 nan 8.380 nan 0.000 0.458 108 L N -0.527 120.750 121.223 0.090 0.000 4.137 108 L HA -0.285 4.054 4.340 -0.001 0.000 0.421 108 L C 0.896 177.726 176.870 -0.066 0.000 1.162 108 L CA 0.537 55.391 54.840 0.023 0.000 0.978 108 L CB -2.406 39.686 42.059 0.054 0.000 1.957 108 L HN 0.333 nan 8.230 nan 0.000 0.978 109 G N -1.856 106.909 108.800 -0.058 0.000 2.221 109 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.265 109 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.265 109 G C 0.452 175.168 174.900 -0.307 0.000 1.041 109 G CA 0.346 45.365 45.100 -0.136 0.000 0.807 109 G HN 0.368 nan 8.290 nan 0.000 0.502 110 V N -1.891 117.837 119.914 -0.310 0.000 3.102 110 V HA 0.448 4.567 4.120 -0.001 0.000 0.225 110 V C 0.881 176.617 176.094 -0.598 0.000 1.301 110 V CA 0.896 62.820 62.300 -0.627 0.000 1.308 110 V CB -0.095 31.229 31.823 -0.831 0.000 1.129 110 V HN 0.204 nan 8.190 nan 0.000 0.502 111 F N 1.081 120.939 119.950 -0.154 0.000 2.450 111 F HA 0.770 5.297 4.527 -0.001 0.000 0.328 111 F C 0.399 176.140 175.800 -0.099 0.000 1.068 111 F CA -0.504 57.421 58.000 -0.126 0.000 1.007 111 F CB 0.783 39.691 39.000 -0.154 0.000 1.251 111 F HN -0.019 nan 8.300 nan 0.000 0.492 112 K N 0.686 121.155 120.400 0.115 0.000 2.385 112 K HA 0.621 4.940 4.320 -0.001 0.000 0.248 112 K C -2.541 174.075 176.600 0.027 0.000 0.955 112 K CA -1.702 54.616 56.287 0.051 0.000 0.816 112 K CB 0.550 33.065 32.500 0.025 0.000 1.250 112 K HN 0.383 nan 8.250 nan 0.000 0.434 113 P HA 0.015 nan 4.420 nan 0.000 0.211 113 P C -1.257 176.036 177.300 -0.012 0.000 1.179 113 P CA 1.627 64.720 63.100 -0.010 0.000 0.910 113 P CB -0.987 30.726 31.700 0.022 0.000 0.785 114 P HA 0.257 nan 4.420 nan 0.000 0.264 114 P C 0.165 177.464 177.300 -0.001 0.000 1.193 114 P CA 0.417 63.517 63.100 0.001 0.000 0.763 114 P CB -0.556 31.148 31.700 0.008 0.000 0.810 115 E N 1.885 122.080 120.200 -0.008 0.000 3.400 115 E HA 0.264 4.613 4.350 -0.001 0.000 0.290 115 E C 1.497 178.100 176.600 0.005 0.000 1.464 115 E CA 0.665 57.061 56.400 -0.007 0.000 1.555 115 E CB -1.147 nan 29.700 nan 0.000 1.262 115 E HN 0.809 nan 8.360 nan 0.000 0.452 116 G N -0.559 108.248 108.800 0.012 0.000 2.559 116 G HA2 0.283 4.243 3.960 -0.001 0.000 0.209 116 G HA3 0.283 4.243 3.960 -0.001 0.000 0.209 116 G C 0.907 175.819 174.900 0.020 0.000 1.151 116 G CA 0.684 45.793 45.100 0.015 0.000 0.824 116 G HN 0.841 nan 8.290 nan 0.000 0.543 117 D N 0.319 120.734 120.400 0.024 0.000 2.414 117 D HA 0.415 5.054 4.640 -0.001 0.000 0.242 117 D C -0.251 176.067 176.300 0.029 0.000 1.129 117 D CA -0.267 53.744 54.000 0.018 0.000 0.885 117 D CB 0.499 41.294 40.800 -0.010 0.000 1.198 117 D HN 0.287 nan 8.370 nan 0.000 0.437 118 N N 0.070 118.782 118.700 0.020 0.000 2.511 118 N HA 0.586 5.326 4.740 -0.001 0.000 0.249 118 N C -0.928 174.586 175.510 0.007 0.000 0.971 118 N CA 0.103 53.148 53.050 -0.008 0.000 0.938 118 N CB 1.230 39.720 38.487 0.005 0.000 1.131 118 N HN 0.838 nan 8.380 nan 0.000 0.505 119 A N 2.464 125.276 122.820 -0.013 0.000 2.610 119 A HA 0.691 5.011 4.320 -0.001 0.000 0.291 119 A C -1.983 175.747 177.584 0.242 0.000 1.086 119 A CA -0.719 51.372 52.037 0.090 0.000 0.677 119 A CB 0.765 19.657 19.000 -0.180 0.000 1.278 119 A HN 0.562 nan 8.150 nan 0.000 0.414 120 F N 0.328 120.460 119.950 0.303 0.000 2.576 120 F HA 0.833 5.359 4.527 -0.001 0.000 0.313 120 F C -0.234 175.802 175.800 0.395 0.000 1.078 120 F CA 0.252 58.479 58.000 0.379 0.000 0.921 120 F CB 2.074 41.389 39.000 0.524 0.000 1.232 120 F HN 1.363 nan 8.300 nan 0.000 0.459 121 A N 3.720 126.240 122.820 -0.501 0.000 2.594 121 A HA 0.629 4.949 4.320 -0.001 0.000 0.296 121 A C -2.277 175.169 177.584 -0.230 0.000 1.056 121 A CA -0.683 51.294 52.037 -0.099 0.000 0.693 121 A CB 1.262 20.377 19.000 0.191 0.000 1.278 121 A HN 0.671 nan 8.150 nan 0.000 0.408 122 V N 2.730 122.726 119.914 0.136 0.000 2.347 122 V HA 0.470 4.589 4.120 -0.001 0.000 0.280 122 V C 0.118 176.277 176.094 0.108 0.000 1.021 122 V CA -0.118 62.238 62.300 0.094 0.000 0.847 122 V CB 1.074 33.058 31.823 0.268 0.000 0.990 122 V HN 0.993 nan 8.190 nan 0.000 0.444 123 E N 4.195 124.351 120.200 -0.073 0.000 2.212 123 E HA 0.644 4.993 4.350 -0.001 0.000 0.270 123 E C -1.536 174.852 176.600 -0.354 0.000 0.956 123 E CA -0.768 55.609 56.400 -0.038 0.000 0.825 123 E CB 1.818 31.556 29.700 0.064 0.000 1.167 123 E HN 0.400 nan 8.360 nan 0.000 0.400 124 F N 1.253 121.265 119.950 0.105 0.000 2.449 124 F HA 0.210 4.737 4.527 -0.000 0.000 0.344 124 F C -0.237 175.599 175.800 0.059 0.000 1.180 124 F CA -0.951 57.135 58.000 0.144 0.000 1.209 124 F CB 0.923 39.953 39.000 0.049 0.000 1.440 124 F HN 0.435 nan 8.300 nan 0.000 0.526 125 D N 1.391 121.803 120.400 0.019 0.000 2.401 125 D HA 0.058 4.697 4.640 -0.001 0.000 0.254 125 D C 1.133 177.308 176.300 -0.208 0.000 1.192 125 D CA 0.447 54.350 54.000 -0.163 0.000 0.885 125 D CB 1.254 41.758 40.800 -0.493 0.000 1.147 125 D HN 0.529 nan 8.370 nan 0.000 0.478 126 T N 0.877 115.409 114.554 -0.038 0.000 3.054 126 T HA 0.162 4.512 4.350 -0.001 0.000 0.255 126 T C 0.304 175.041 174.700 0.062 0.000 1.035 126 T CA -0.462 61.632 62.100 -0.009 0.000 0.941 126 T CB 0.062 68.990 68.868 0.100 0.000 1.026 126 T HN 0.225 nan 8.240 nan 0.000 0.533 127 F N 2.261 122.137 119.950 -0.123 0.000 2.547 127 F HA 0.513 5.040 4.527 -0.000 0.000 0.316 127 F C -0.528 175.193 175.800 -0.132 0.000 1.121 127 F CA -1.644 56.290 58.000 -0.110 0.000 0.911 127 F CB 2.253 41.198 39.000 -0.092 0.000 1.179 127 F HN -0.051 nan 8.300 nan 0.000 0.443 128 Q N 5.110 124.271 119.800 -1.066 0.000 2.423 128 Q HA 0.272 4.612 4.340 -0.001 0.000 0.235 128 Q C -0.760 174.578 176.000 -1.103 0.000 1.100 128 Q CA -0.280 55.023 55.803 -0.835 0.000 0.908 128 Q CB 0.069 28.510 28.738 -0.495 0.000 1.312 128 Q HN 0.755 nan 8.270 nan 0.000 0.497 129 N N 0.380 118.519 118.700 -0.935 0.000 2.332 129 N HA 0.047 4.787 4.740 -0.001 0.000 0.282 129 N C 1.113 176.113 175.510 -0.849 0.000 1.288 129 N CA 0.558 53.020 53.050 -0.981 0.000 0.949 129 N CB 0.333 37.903 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 -0.107 4.242 4.350 -0.001 0.000 0.270 130 T C 1.150 175.696 174.700 -0.256 0.000 1.088 130 T CA 1.042 62.903 62.100 -0.399 0.000 1.127 130 T CB -0.450 68.305 68.868 -0.189 0.000 0.883 130 T HN 0.760 nan 8.240 nan 0.000 0.493 131 W N 0.851 122.110 121.300 -0.067 0.000 3.220 131 W HA 0.540 5.199 4.660 -0.001 0.000 0.328 131 W C -0.622 175.850 176.519 -0.079 0.000 1.205 131 W CA -1.359 55.943 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 -0.106 nan 8.180 nan 0.000 0.622 132 D N 1.652 121.923 120.400 -0.215 0.000 2.277 132 D HA 0.317 4.957 4.640 -0.001 0.000 0.250 132 D C -2.126 174.126 176.300 -0.079 0.000 1.032 132 D CA -1.331 52.642 54.000 -0.045 0.000 0.947 132 D CB 1.677 42.457 40.800 -0.033 0.000 1.159 132 D HN -0.184 nan 8.370 nan 0.000 0.460 133 P HA 0.159 nan 4.420 nan 0.000 0.301 133 P C -0.167 177.148 177.300 0.026 0.000 1.309 133 P CA -0.705 62.345 63.100 -0.083 0.000 0.782 133 P CB 0.753 32.354 31.700 -0.165 0.000 1.282 134 Q N -0.332 119.493 119.800 0.041 0.000 2.394 134 Q HA 0.125 4.464 4.340 -0.001 0.000 0.303 134 Q C -0.218 175.933 176.000 0.251 0.000 1.117 134 Q CA 0.800 56.662 55.803 0.097 0.000 0.966 134 Q CB 0.208 28.986 28.738 0.068 0.000 1.275 134 Q HN 0.262 nan 8.270 nan 0.000 0.429 135 V N -0.776 119.207 119.914 0.115 0.000 3.046 135 V HA 0.678 4.797 4.120 -0.001 0.000 0.316 135 V C -2.366 173.634 176.094 -0.158 0.000 1.104 135 V CA -2.095 60.177 62.300 -0.046 0.000 1.006 135 V CB 1.396 33.110 31.823 -0.182 0.000 1.058 135 V HN 0.713 nan 8.190 nan 0.000 0.440 136 P HA 0.437 nan 4.420 nan 0.000 0.278 136 P C -1.228 175.649 177.300 -0.704 0.000 1.258 136 P CA 0.149 62.866 63.100 -0.639 0.000 0.811 136 P CB 0.769 31.981 31.700 -0.814 0.000 1.063 137 H N -1.054 117.875 119.070 -0.235 0.000 3.008 137 H HA 0.560 5.116 4.556 -0.000 0.000 0.354 137 H C -0.989 174.504 175.328 0.276 0.000 1.252 137 H CA -1.144 54.927 56.048 0.038 0.000 1.117 137 H CB 0.966 30.741 29.762 0.023 0.000 1.857 137 H HN 0.192 nan 8.280 nan 0.000 0.547 138 I N 1.125 121.929 120.570 0.391 0.000 2.392 138 I HA 0.476 4.645 4.170 -0.001 0.000 0.295 138 I C 0.423 176.569 176.117 0.049 0.000 0.985 138 I CA -0.386 60.918 61.300 0.006 0.000 1.221 138 I CB 1.787 39.727 38.000 -0.099 0.000 1.366 138 I HN 0.752 nan 8.210 nan 0.000 0.467 139 G N 6.242 115.014 108.800 -0.048 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 -1.046 173.815 174.900 -0.064 0.000 1.347 139 G CA -0.493 44.605 45.100 -0.003 0.000 0.971 139 G HN 0.476 nan 8.290 nan 0.000 0.488 140 I N 2.122 122.663 120.570 -0.049 0.000 2.337 140 I HA 0.205 4.375 4.170 -0.001 0.000 0.285 140 I C -0.942 175.107 176.117 -0.114 0.000 1.041 140 I CA -0.740 60.518 61.300 -0.070 0.000 1.199 140 I CB 1.459 39.480 38.000 0.035 0.000 1.370 140 I HN 0.230 nan 8.210 nan 0.000 0.470 141 D N 6.922 127.199 120.400 -0.206 0.000 2.359 141 D HA 0.237 4.877 4.640 -0.001 0.000 0.230 141 D C -0.211 176.023 176.300 -0.111 0.000 1.118 141 D CA -0.126 53.773 54.000 -0.168 0.000 0.844 141 D CB 2.264 42.990 40.800 -0.123 0.000 1.059 141 D HN 0.070 nan 8.370 nan 0.000 0.493 142 V N 3.976 123.883 119.914 -0.010 0.000 2.257 142 V HA 0.173 4.292 4.120 -0.001 0.000 0.269 142 V C 0.385 176.520 176.094 0.067 0.000 1.040 142 V CA -0.828 61.557 62.300 0.141 0.000 0.813 142 V CB -0.002 31.925 31.823 0.174 0.000 1.065 142 V HN 0.539 nan 8.190 nan 0.000 0.457 143 N N 1.721 120.518 118.700 0.162 0.000 2.776 143 N HA -0.176 4.564 4.740 -0.001 0.000 0.250 143 N C -0.029 175.484 175.510 0.005 0.000 1.112 143 N CA 1.504 54.636 53.050 0.137 0.000 0.733 143 N CB -0.754 37.735 38.487 0.004 0.000 1.097 143 N HN 0.835 nan 8.380 nan 0.000 0.558 144 S N -1.528 113.997 115.700 -0.292 0.000 2.580 144 S HA 0.420 4.889 4.470 -0.001 0.000 0.281 144 S C 0.920 174.769 174.600 -1.251 0.000 1.129 144 S CA -0.161 57.640 58.200 -0.665 0.000 0.862 144 S CB 0.568 63.541 63.200 -0.378 0.000 1.090 144 S HN 0.152 nan 8.310 nan 0.000 0.451 145 I N 1.345 121.127 120.570 -1.313 0.000 3.001 145 I HA 0.198 4.368 4.170 -0.001 0.000 0.268 145 I C 0.934 176.629 176.117 -0.704 0.000 1.267 145 I CA 0.153 60.778 61.300 -1.125 0.000 1.472 145 I CB -1.472 35.949 38.000 -0.965 0.000 1.089 145 I HN 0.527 nan 8.210 nan 0.000 0.468 146 V N 2.726 122.260 119.914 -0.632 0.000 2.397 146 V HA 0.190 4.310 4.120 -0.001 0.000 0.262 146 V C 0.809 176.766 176.094 -0.229 0.000 1.047 146 V CA -0.223 61.872 62.300 -0.341 0.000 1.003 146 V CB -0.273 31.396 31.823 -0.257 0.000 1.037 146 V HN 0.542 nan 8.190 nan 0.000 0.480 147 S N 3.655 119.269 115.700 -0.142 0.000 2.549 147 S HA 0.027 4.497 4.470 -0.001 0.000 0.286 147 S C 1.444 175.998 174.600 -0.078 0.000 1.314 147 S CA 0.063 58.200 58.200 -0.106 0.000 1.062 147 S CB 0.965 64.123 63.200 -0.070 0.000 0.865 147 S HN 1.008 nan 8.310 nan 0.000 0.498 148 S N 1.068 116.737 115.700 -0.052 0.000 2.489 148 S HA 0.150 4.619 4.470 -0.001 0.000 0.228 148 S C 0.445 175.038 174.600 -0.011 0.000 0.995 148 S CA 0.380 58.565 58.200 -0.024 0.000 0.934 148 S CB -0.026 63.176 63.200 0.004 0.000 0.771 148 S HN 0.517 nan 8.310 nan 0.000 0.522 149 K N 1.439 121.831 120.400 -0.013 0.000 2.543 149 K HA 0.425 4.745 4.320 -0.001 0.000 0.255 149 K C -1.255 175.334 176.600 -0.019 0.000 0.934 149 K CA -0.005 56.280 56.287 -0.003 0.000 0.810 149 K CB 2.266 34.781 32.500 0.026 0.000 1.315 149 K HN 0.393 nan 8.250 nan 0.000 0.433 150 T N -0.539 113.999 114.554 -0.027 0.000 2.896 150 T HA 0.757 5.106 4.350 -0.001 0.000 0.297 150 T C -1.284 173.431 174.700 0.025 0.000 1.108 150 T CA -0.901 61.176 62.100 -0.039 0.000 1.004 150 T CB 1.739 70.491 68.868 -0.194 0.000 1.159 150 T HN 0.308 nan 8.240 nan 0.000 0.499 151 L N 1.942 123.221 121.223 0.092 0.000 2.516 151 L HA 0.433 4.773 4.340 -0.001 0.000 0.267 151 L C -0.727 176.295 176.870 0.254 0.000 0.957 151 L CA -0.499 54.440 54.840 0.166 0.000 0.860 151 L CB 1.826 43.989 42.059 0.173 0.000 1.265 151 L HN 1.039 nan 8.230 nan 0.000 0.403 152 H N 5.041 124.197 119.070 0.143 0.000 2.803 152 H HA 0.372 4.928 4.556 -0.001 0.000 0.330 152 H C -1.547 173.839 175.328 0.097 0.000 1.057 152 H CA 0.231 56.341 56.048 0.103 0.000 1.458 152 H CB 0.717 30.508 29.762 0.048 0.000 1.470 152 H HN 0.576 nan 8.280 nan 0.000 0.560 153 F N 2.254 121.831 119.950 -0.621 0.000 2.578 153 F HA 0.339 4.865 4.527 -0.001 0.000 0.311 153 F C -0.850 174.615 175.800 -0.558 0.000 1.094 153 F CA -1.252 56.288 58.000 -0.767 0.000 0.923 153 F CB 1.288 39.629 39.000 -1.098 0.000 1.230 153 F HN 0.412 nan 8.300 nan 0.000 0.450 154 Q N 3.176 122.924 119.800 -0.088 0.000 2.288 154 Q HA 0.436 4.775 4.340 -0.001 0.000 0.258 154 Q C -1.123 174.927 176.000 0.083 0.000 0.957 154 Q CA -0.912 54.874 55.803 -0.028 0.000 0.919 154 Q CB 1.364 30.193 28.738 0.152 0.000 1.185 154 Q HN 0.850 nan 8.270 nan 0.000 0.408 155 L N 3.678 124.864 121.223 -0.062 0.000 2.349 155 L HA 0.244 4.584 4.340 -0.001 0.000 0.275 155 L C -0.677 176.064 176.870 -0.214 0.000 1.115 155 L CA 0.139 55.005 54.840 0.042 0.000 0.820 155 L CB 1.049 43.182 42.059 0.123 0.000 1.135 155 L HN 0.515 nan 8.230 nan 0.000 0.445 156 E N 3.710 123.562 120.200 -0.581 0.000 2.081 156 E HA 0.147 4.497 4.350 -0.001 0.000 0.281 156 E C -0.734 175.771 176.600 -0.159 0.000 0.986 156 E CA -0.261 55.879 56.400 -0.433 0.000 0.796 156 E CB 0.620 29.922 29.700 -0.664 0.000 1.085 156 E HN 0.539 nan 8.360 nan 0.000 0.398 157 N N 0.929 119.589 118.700 -0.065 0.000 2.434 157 N HA 0.094 4.834 4.740 -0.001 0.000 0.268 157 N C 1.013 176.534 175.510 0.019 0.000 1.256 157 N CA 1.262 54.313 53.050 0.002 0.000 0.914 157 N CB 0.301 38.785 38.487 -0.005 0.000 1.088 157 N HN 0.686 nan 8.380 nan 0.000 0.478 158 G N 1.629 110.466 108.800 0.063 0.000 2.155 158 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.257 158 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.257 158 G C 0.440 175.389 174.900 0.082 0.000 0.983 158 G CA 0.098 45.240 45.100 0.069 0.000 0.676 158 G HN 0.839 nan 8.290 nan 0.000 0.528 159 G N -1.268 107.587 108.800 0.093 0.000 2.462 159 G HA2 0.662 4.621 3.960 -0.001 0.000 0.319 159 G HA3 0.662 4.621 3.960 -0.001 0.000 0.319 159 G C -0.037 174.974 174.900 0.186 0.000 1.171 159 G CA -0.061 45.108 45.100 0.116 0.000 0.920 159 G HN 0.922 nan 8.290 nan 0.000 0.499 160 V N 0.872 120.877 119.914 0.153 0.000 2.432 160 V HA 0.536 4.655 4.120 -0.001 0.000 0.271 160 V C 0.785 176.849 176.094 -0.050 0.000 1.046 160 V CA -0.599 61.740 62.300 0.064 0.000 0.945 160 V CB 0.496 32.351 31.823 0.053 0.000 0.992 160 V HN 0.952 nan 8.190 nan 0.000 0.471 161 A N 5.059 127.629 122.820 -0.416 0.000 2.306 161 A HA 0.633 4.953 4.320 -0.001 0.000 0.314 161 A C -0.001 177.072 177.584 -0.851 0.000 1.164 161 A CA -0.720 50.705 52.037 -1.019 0.000 0.822 161 A CB 0.491 18.325 19.000 -1.944 0.000 1.130 161 A HN 0.793 nan 8.150 nan 0.000 0.496 162 N N 1.291 119.517 118.700 -0.790 0.000 2.443 162 N HA 0.444 5.183 4.740 -0.001 0.000 0.269 162 N C -1.328 173.843 175.510 -0.566 0.000 0.985 162 N CA -0.159 52.571 53.050 -0.533 0.000 0.921 162 N CB 1.999 40.247 38.487 -0.398 0.000 1.195 162 N HN 0.344 nan 8.380 nan 0.000 0.492 163 V N 2.234 121.794 119.914 -0.591 0.000 2.667 163 V HA 0.537 4.657 4.120 -0.001 0.000 0.308 163 V C -0.022 175.822 176.094 -0.417 0.000 1.048 163 V CA -0.661 61.286 62.300 -0.589 0.000 0.928 163 V CB 2.223 33.424 31.823 -1.036 0.000 1.004 163 V HN 0.269 nan 8.190 nan 0.000 0.444 164 V N 5.417 125.189 119.914 -0.237 0.000 2.623 164 V HA 0.540 4.659 4.120 -0.001 0.000 0.304 164 V C -0.679 175.372 176.094 -0.073 0.000 1.054 164 V CA -0.331 61.888 62.300 -0.136 0.000 0.882 164 V CB 1.884 33.648 31.823 -0.098 0.000 1.002 164 V HN 0.689 nan 8.190 nan 0.000 0.424 165 I N 4.367 124.908 120.570 -0.047 0.000 2.439 165 I HA 0.516 4.686 4.170 -0.001 0.000 0.283 165 I C -0.370 175.703 176.117 -0.073 0.000 1.023 165 I CA -0.463 60.833 61.300 -0.006 0.000 1.100 165 I CB 1.736 39.750 38.000 0.024 0.000 1.238 165 I HN 0.502 nan 8.210 nan 0.000 0.445 166 K N 5.657 125.993 120.400 -0.107 0.000 2.292 166 K HA 0.462 4.782 4.320 -0.001 0.000 0.257 166 K C -1.799 174.660 176.600 -0.234 0.000 0.940 166 K CA -0.672 55.484 56.287 -0.217 0.000 0.811 166 K CB 1.858 34.267 32.500 -0.151 0.000 1.120 166 K HN 0.438 nan 8.250 nan 0.000 0.428 167 Y N 3.175 123.080 120.300 -0.659 0.000 2.338 167 Y HA 0.329 4.878 4.550 -0.001 0.000 0.333 167 Y C -1.341 174.333 175.900 -0.376 0.000 0.968 167 Y CA -1.160 56.606 58.100 -0.556 0.000 1.123 167 Y CB 1.428 39.352 38.460 -0.893 0.000 1.165 167 Y HN 0.574 nan 8.280 nan 0.000 0.452 168 D N 5.336 125.282 120.400 -0.757 0.000 2.443 168 D HA 0.253 4.893 4.640 -0.001 0.000 0.221 168 D C 1.213 177.038 176.300 -0.791 0.000 1.097 168 D CA 0.624 54.253 54.000 -0.618 0.000 0.865 168 D CB 1.687 42.288 40.800 -0.332 0.000 1.034 168 D HN 0.971 nan 8.370 nan 0.000 0.511 169 S N 5.304 120.585 115.700 -0.698 0.000 2.378 169 S HA -0.184 4.286 4.470 -0.001 0.000 0.229 169 S C 0.083 174.537 174.600 -0.244 0.000 1.052 169 S CA 1.529 59.473 58.200 -0.426 0.000 1.084 169 S CB -1.107 61.999 63.200 -0.158 0.000 0.950 169 S HN 0.380 nan 8.310 nan 0.000 0.440 170 P HA -0.094 nan 4.420 nan 0.000 0.215 170 P C 1.315 178.553 177.300 -0.105 0.000 1.153 170 P CA 2.245 65.274 63.100 -0.117 0.000 0.853 170 P CB -0.493 31.146 31.700 -0.102 0.000 0.788 171 T N -4.743 109.728 114.554 -0.138 0.000 3.040 171 T HA 0.211 4.561 4.350 -0.001 0.000 0.250 171 T C 0.815 175.474 174.700 -0.068 0.000 1.058 171 T CA -0.326 61.720 62.100 -0.090 0.000 0.988 171 T CB -0.561 68.258 68.868 -0.083 0.000 0.993 171 T HN 0.063 nan 8.240 nan 0.000 0.519 172 K N 0.867 121.192 120.400 -0.125 0.000 3.069 172 K HA -0.131 4.188 4.320 -0.001 0.000 0.267 172 K C -0.609 176.083 176.600 0.153 0.000 1.082 172 K CA 0.356 56.665 56.287 0.036 0.000 0.782 172 K CB -1.983 30.585 32.500 0.114 0.000 1.230 172 K HN 0.573 nan 8.250 nan 0.000 0.488 173 I N 1.741 122.316 120.570 0.008 0.000 2.297 173 I HA 0.147 4.317 4.170 -0.001 0.000 0.291 173 I C 0.076 176.301 176.117 0.179 0.000 1.033 173 I CA -0.928 60.419 61.300 0.078 0.000 1.253 173 I CB 0.752 38.749 38.000 -0.005 0.000 1.396 173 I HN 0.045 nan 8.210 nan 0.000 0.476 174 L N 7.871 129.253 121.223 0.264 0.000 2.275 174 L HA 0.451 4.791 4.340 -0.001 0.000 0.288 174 L C -0.496 176.465 176.870 0.150 0.000 1.046 174 L CA 0.175 55.174 54.840 0.266 0.000 0.805 174 L CB 1.027 43.255 42.059 0.282 0.000 1.193 174 L HN 0.548 nan 8.230 nan 0.000 0.426 175 N N 3.420 122.177 118.700 0.095 0.000 2.238 175 N HA 0.705 5.445 4.740 -0.001 0.000 0.302 175 N C -1.898 173.646 175.510 0.057 0.000 1.072 175 N CA -0.512 52.574 53.050 0.059 0.000 0.792 175 N CB 2.128 40.623 38.487 0.014 0.000 1.425 175 N HN 0.324 nan 8.380 nan 0.000 0.478 176 V N 2.498 122.446 119.914 0.056 0.000 2.525 176 V HA 0.499 4.618 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 -0.772 61.560 62.300 0.054 0.000 0.863 176 V CB 1.616 33.477 31.823 0.063 0.000 0.999 176 V HN 0.477 nan 8.190 nan 0.000 0.423 177 V N 6.000 125.918 119.914 0.007 0.000 2.409 177 V HA 0.546 4.665 4.120 -0.001 0.000 0.291 177 V C -0.638 175.421 176.094 -0.058 0.000 1.020 177 V CA -0.593 61.699 62.300 -0.014 0.000 0.848 177 V CB 1.782 33.580 31.823 -0.042 0.000 0.990 177 V HN 0.669 nan 8.190 nan 0.000 0.430 178 L N 5.153 126.354 121.223 -0.036 0.000 2.333 178 L HA 0.976 5.316 4.340 -0.001 0.000 0.280 178 L C -0.160 176.586 176.870 -0.206 0.000 1.004 178 L CA -0.356 54.384 54.840 -0.166 0.000 0.820 178 L CB 1.286 43.275 42.059 -0.116 0.000 1.247 178 L HN 0.768 nan 8.230 nan 0.000 0.416 179 A N 4.550 127.088 122.820 -0.470 0.000 2.422 179 A HA 0.755 5.075 4.320 -0.001 0.000 0.302 179 A C -1.595 175.552 177.584 -0.730 0.000 1.041 179 A CA -0.339 51.419 52.037 -0.465 0.000 0.708 179 A CB 0.808 19.548 19.000 -0.434 0.000 1.257 179 A HN 0.565 nan 8.150 nan 0.000 0.414 180 F N 1.936 121.752 119.950 -0.224 0.000 2.311 180 F HA 0.329 4.856 4.527 -0.001 0.000 0.371 180 F C 1.196 176.922 175.800 -0.123 0.000 1.083 180 F CA 0.032 57.930 58.000 -0.169 0.000 1.113 180 F CB 1.161 40.155 39.000 -0.010 0.000 1.349 180 F HN 0.891 nan 8.300 nan 0.000 0.470 181 H N 0.029 119.150 119.070 0.085 0.000 2.357 181 H HA -0.155 4.400 4.556 -0.001 0.000 0.301 181 H C 2.206 177.576 175.328 0.070 0.000 1.082 181 H CA 1.533 57.611 56.048 0.050 0.000 1.342 181 H CB 0.217 29.983 29.762 0.007 0.000 1.389 181 H HN 0.559 nan 8.280 nan 0.000 0.511 182 S N 0.261 116.084 115.700 0.206 0.000 2.520 182 S HA -0.100 4.370 4.470 -0.001 0.000 0.249 182 S C 1.617 176.281 174.600 0.107 0.000 0.983 182 S CA 1.262 59.542 58.200 0.133 0.000 0.958 182 S CB -0.237 63.031 63.200 0.113 0.000 0.750 182 S HN 0.194 nan 8.310 nan 0.000 0.527 183 V N -0.703 119.287 119.914 0.127 0.000 3.497 183 V HA 0.510 4.629 4.120 -0.001 0.000 0.272 183 V C 1.391 177.539 176.094 0.090 0.000 1.474 183 V CA 0.076 62.432 62.300 0.093 0.000 1.025 183 V CB -0.153 31.718 31.823 0.079 0.000 0.820 183 V HN 0.620 nan 8.190 nan 0.000 0.437 184 G N 2.485 111.352 108.800 0.112 0.000 2.203 184 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.231 184 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.231 184 G C 0.156 175.086 174.900 0.049 0.000 1.058 184 G CA 0.338 45.487 45.100 0.082 0.000 0.781 184 G HN 0.789 nan 8.290 nan 0.000 0.496 185 T N -2.571 112.022 114.554 0.065 0.000 2.856 185 T HA 0.790 5.140 4.350 -0.001 0.000 0.283 185 T C -0.412 174.202 174.700 -0.144 0.000 1.008 185 T CA -0.744 61.335 62.100 -0.036 0.000 0.997 185 T CB 3.231 72.152 68.868 0.088 0.000 0.992 185 T HN 0.963 nan 8.240 nan 0.000 0.454 186 V N 2.713 122.410 119.914 -0.362 0.000 2.760 186 V HA 0.526 4.646 4.120 -0.001 0.000 0.309 186 V C -1.593 174.190 176.094 -0.518 0.000 1.077 186 V CA -1.014 61.100 62.300 -0.311 0.000 0.910 186 V CB 1.647 33.380 31.823 -0.149 0.000 1.008 186 V HN 0.950 nan 8.190 nan 0.000 0.424 187 Y N 1.426 121.729 120.300 0.006 0.000 2.391 187 Y HA 0.688 5.238 4.550 -0.001 0.000 0.341 187 Y C 0.298 176.203 175.900 0.009 0.000 0.965 187 Y CA -0.613 57.510 58.100 0.039 0.000 1.067 187 Y CB 2.389 40.885 38.460 0.060 0.000 1.199 187 Y HN 0.574 nan 8.280 nan 0.000 0.450 188 T N 4.789 119.437 114.554 0.156 0.000 2.879 188 T HA 0.655 5.005 4.350 -0.001 0.000 0.290 188 T C -1.994 172.766 174.700 0.101 0.000 0.993 188 T CA -0.507 61.649 62.100 0.093 0.000 0.975 188 T CB 0.487 69.382 68.868 0.046 0.000 0.981 188 T HN 0.529 nan 8.240 nan 0.000 0.439 189 L N 4.796 126.069 121.223 0.084 0.000 2.410 189 L HA 0.879 5.218 4.340 -0.001 0.000 0.270 189 L C -1.098 175.812 176.870 0.066 0.000 0.983 189 L CA -0.027 54.859 54.840 0.077 0.000 0.822 189 L CB 2.229 44.332 42.059 0.073 0.000 1.285 189 L HN 0.718 nan 8.230 nan 0.000 0.409 190 S N 4.250 119.989 115.700 0.065 0.000 2.540 190 S HA 0.680 5.150 4.470 -0.001 0.000 0.275 190 S C -1.154 173.490 174.600 0.074 0.000 1.123 190 S CA -0.897 57.345 58.200 0.071 0.000 0.907 190 S CB 1.719 64.951 63.200 0.054 0.000 1.081 190 S HN 0.785 nan 8.310 nan 0.000 0.476 191 N N 0.969 119.727 118.700 0.097 0.000 2.610 191 N HA 0.463 5.203 4.740 -0.001 0.000 0.264 191 N C -1.520 174.062 175.510 0.120 0.000 1.348 191 N CA -0.652 52.455 53.050 0.094 0.000 0.819 191 N CB 1.712 40.255 38.487 0.093 0.000 1.521 191 N HN 0.648 nan 8.380 nan 0.000 0.497 192 I N 1.841 122.473 120.570 0.104 0.000 2.441 192 I HA 0.232 4.402 4.170 -0.001 0.000 0.287 192 I C -0.377 175.823 176.117 0.138 0.000 1.049 192 I CA -0.393 60.978 61.300 0.119 0.000 1.381 192 I CB 1.254 39.303 38.000 0.081 0.000 1.409 192 I HN 0.122 nan 8.210 nan 0.000 0.523 193 V N 5.392 125.414 119.914 0.180 0.000 2.623 193 V HA 0.173 4.293 4.120 -0.001 0.000 0.304 193 V C -0.512 175.663 176.094 0.135 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 0.091 0.000 1.002 193 V HN 0.619 nan 8.190 nan 0.000 0.424 194 D N 4.470 124.921 120.400 0.086 0.000 2.564 194 D HA 0.268 4.908 4.640 -0.001 0.000 0.226 194 D C 1.330 177.650 176.300 0.034 0.000 1.149 194 D CA -0.070 53.977 54.000 0.078 0.000 0.994 194 D CB 0.641 41.459 40.800 0.030 0.000 1.029 194 D HN 0.483 nan 8.370 nan 0.000 0.517 195 L N 1.982 123.229 121.223 0.040 0.000 2.054 195 L HA -0.360 3.980 4.340 -0.001 0.000 0.220 195 L C 2.747 179.618 176.870 0.002 0.000 1.081 195 L CA 2.386 57.253 54.840 0.044 0.000 0.780 195 L CB -0.652 41.428 42.059 0.033 0.000 0.893 195 L HN 0.398 nan 8.230 nan 0.000 0.438 196 K N -0.178 120.110 120.400 -0.186 0.000 2.057 196 K HA -0.257 4.063 4.320 -0.001 0.000 0.207 196 K C 1.861 178.149 176.600 -0.520 0.000 1.049 196 K CA 1.868 57.758 56.287 -0.662 0.000 0.931 196 K CB -0.895 31.248 32.500 -0.595 0.000 0.714 196 K HN 0.570 nan 8.250 nan 0.000 0.440 197 Q N -0.501 119.151 119.800 -0.247 0.000 2.311 197 Q HA -0.107 4.233 4.340 -0.001 0.000 0.203 197 Q C 1.139 177.079 176.000 -0.100 0.000 0.954 197 Q CA 1.047 56.754 55.803 -0.161 0.000 0.885 197 Q CB 0.302 28.983 28.738 -0.094 0.000 0.963 197 Q HN 0.626 nan 8.270 nan 0.000 0.471 198 E N -0.720 119.440 120.200 -0.067 0.000 2.474 198 E HA 0.023 4.372 4.350 -0.001 0.000 0.194 198 E C -0.405 176.037 176.600 -0.263 0.000 1.041 198 E CA 0.275 56.599 56.400 -0.126 0.000 0.874 198 E CB 0.490 30.123 29.700 -0.111 0.000 0.914 198 E HN 0.276 nan 8.360 nan 0.000 0.498 199 F N 0.878 120.835 119.950 0.012 0.000 2.576 199 F HA 0.210 4.737 4.527 -0.001 0.000 0.365 199 F C -1.726 174.211 175.800 0.228 0.000 1.506 199 F CA -1.403 56.681 58.000 0.139 0.000 1.113 199 F CB 1.500 40.628 39.000 0.214 0.000 1.293 199 F HN -0.125 nan 8.300 nan 0.000 0.540 200 P HA -0.059 nan 4.420 nan 0.000 0.239 200 P C 0.332 177.871 177.300 0.398 0.000 1.184 200 P CA 1.114 64.372 63.100 0.263 0.000 0.760 200 P CB 0.383 32.131 31.700 0.079 0.000 0.884 201 N N -0.432 118.482 118.700 0.357 0.000 2.282 201 N HA 0.084 4.823 4.740 -0.001 0.000 0.185 201 N C 0.762 176.438 175.510 0.277 0.000 1.099 201 N CA 0.484 53.699 53.050 0.276 0.000 0.878 201 N CB 0.635 39.237 38.487 0.192 0.000 0.993 201 N HN 0.185 nan 8.380 nan 0.000 0.481 202 S N 0.262 116.178 115.700 0.360 0.000 2.668 202 S HA 0.387 4.857 4.470 -0.001 0.000 0.277 202 S C 0.393 175.076 174.600 0.138 0.000 1.170 202 S CA -0.617 57.730 58.200 0.245 0.000 0.994 202 S CB 1.171 64.521 63.200 0.249 0.000 1.051 202 S HN -0.043 nan 8.310 nan 0.000 0.484 203 E N 0.710 120.754 120.200 -0.260 0.000 2.418 203 E HA 0.015 4.365 4.350 -0.001 0.000 0.197 203 E C -0.754 175.442 176.600 -0.673 0.000 1.026 203 E CA 0.670 56.483 56.400 -0.979 0.000 0.862 203 E CB 0.123 29.155 29.700 -1.113 0.000 0.799 203 E HN 0.762 nan 8.360 nan 0.000 0.518 204 W N 0.605 121.792 121.300 -0.187 0.000 2.627 204 W HA 0.442 5.102 4.660 0.000 0.000 0.339 204 W C -0.406 176.055 176.519 -0.096 0.000 1.058 204 W CA -0.887 56.385 57.345 -0.122 0.000 1.223 204 W CB 1.305 30.710 29.460 -0.092 0.000 1.389 204 W HN -0.311 nan 8.180 nan 0.000 0.541 205 V N -0.021 119.950 119.914 0.095 0.000 3.087 205 V HA 0.564 4.683 4.120 -0.001 0.000 0.306 205 V C -0.877 175.209 176.094 -0.014 0.000 1.187 205 V CA -1.215 61.071 62.300 -0.024 0.000 0.999 205 V CB 1.839 33.487 31.823 -0.291 0.000 1.049 205 V HN 0.576 nan 8.190 nan 0.000 0.431 206 N N 1.245 119.934 118.700 -0.019 0.000 2.498 206 N HA 0.653 5.392 4.740 -0.001 0.000 0.287 206 N C -0.877 174.513 175.510 -0.200 0.000 1.097 206 N CA -0.164 52.856 53.050 -0.050 0.000 0.973 206 N CB 2.057 40.543 38.487 -0.001 0.000 1.153 206 N HN 0.679 nan 8.380 nan 0.000 0.472 207 V N 0.657 120.424 119.914 -0.245 0.000 2.513 207 V HA 0.853 4.973 4.120 -0.001 0.000 0.299 207 V C 0.623 176.476 176.094 -0.402 0.000 1.035 207 V CA -0.441 61.605 62.300 -0.423 0.000 0.889 207 V CB 1.515 33.111 31.823 -0.379 0.000 0.988 207 V HN 0.846 nan 8.190 nan 0.000 0.440 208 G N 3.342 111.567 108.800 -0.958 0.000 2.559 208 G HA2 0.633 4.592 3.960 -0.001 0.000 0.291 208 G HA3 0.633 4.592 3.960 -0.001 0.000 0.291 208 G C -1.965 172.347 174.900 -0.980 0.000 1.424 208 G CA -0.753 43.872 45.100 -0.793 0.000 0.786 208 G HN 0.578 nan 8.290 nan 0.000 0.485 209 L N 0.333 121.203 121.223 -0.588 0.000 2.330 209 L HA 0.861 5.201 4.340 -0.001 0.000 0.271 209 L C 0.296 177.153 176.870 -0.022 0.000 1.013 209 L CA -0.915 53.676 54.840 -0.414 0.000 0.816 209 L CB 2.110 43.731 42.059 -0.730 0.000 1.287 209 L HN 0.634 nan 8.230 nan 0.000 0.435 210 S N 0.800 116.497 115.700 -0.004 0.000 2.547 210 S HA 0.913 5.382 4.470 -0.001 0.000 0.270 210 S C -1.597 172.929 174.600 -0.123 0.000 1.150 210 S CA -0.101 58.079 58.200 -0.034 0.000 0.850 210 S CB 1.969 65.126 63.200 -0.071 0.000 1.118 210 S HN 0.881 nan 8.310 nan 0.000 0.461 211 A N 1.546 124.284 122.820 -0.137 0.000 2.602 211 A HA 0.971 5.290 4.320 -0.001 0.000 0.290 211 A C -0.596 176.939 177.584 -0.081 0.000 1.114 211 A CA -0.286 51.610 52.037 -0.234 0.000 0.683 211 A CB 1.403 20.183 19.000 -0.367 0.000 1.281 211 A HN 1.741 nan 8.150 nan 0.000 0.416 212 T N -1.613 112.919 114.554 -0.037 0.000 2.942 212 T HA 0.732 5.082 4.350 -0.001 0.000 0.327 212 T C -0.360 174.468 174.700 0.213 0.000 1.360 212 T CA 0.027 62.185 62.100 0.096 0.000 1.055 212 T CB 1.122 70.019 68.868 0.048 0.000 1.261 212 T HN 1.702 nan 8.240 nan 0.000 0.485 213 T N -0.383 114.279 114.554 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 0.115 0.000 1.024 213 T CA -0.366 61.827 62.100 0.155 0.000 1.029 213 T CB 1.006 69.953 68.868 0.131 0.000 1.094 213 T HN 1.207 nan 8.240 nan 0.000 0.515 214 G N -0.391 108.434 108.800 0.042 0.000 2.945 214 G HA2 0.097 4.056 3.960 -0.001 0.000 0.248 214 G HA3 0.097 4.056 3.960 -0.001 0.000 0.248 214 G C -0.223 174.789 174.900 0.187 0.000 1.250 214 G CA -0.137 44.941 45.100 -0.037 0.000 0.886 214 G HN 0.736 nan 8.290 nan 0.000 0.609 215 Y N -0.852 119.388 120.300 -0.101 0.000 2.462 215 Y HA 0.240 4.790 4.550 -0.000 0.000 0.261 215 Y C 1.558 177.326 175.900 -0.220 0.000 1.146 215 Y CA 0.031 58.106 58.100 -0.041 0.000 1.283 215 Y CB 0.122 38.551 38.460 -0.052 0.000 1.090 215 Y HN 0.508 nan 8.280 nan 0.000 0.526 216 Q N 0.440 120.086 119.800 -0.257 0.000 2.359 216 Q HA 0.549 4.888 4.340 -0.001 0.000 0.275 216 Q C -0.301 175.140 176.000 -0.931 0.000 1.082 216 Q CA -0.731 54.720 55.803 -0.587 0.000 0.849 216 Q CB 1.498 30.020 28.738 -0.360 0.000 1.377 216 Q HN 0.081 nan 8.270 nan 0.000 0.452 217 K N 1.871 121.552 120.400 -1.199 0.000 2.416 217 K HA 0.095 4.415 4.320 -0.001 0.000 0.283 217 K C 0.086 176.403 176.600 -0.472 0.000 1.037 217 K CA 0.484 56.147 56.287 -1.040 0.000 0.995 217 K CB -0.352 31.603 32.500 -0.908 0.000 0.938 217 K HN 0.850 nan 8.250 nan 0.000 0.475 218 N N -1.353 117.185 118.700 -0.270 0.000 2.965 218 N HA -0.139 4.601 4.740 -0.001 0.000 0.232 218 N C 0.192 175.548 175.510 -0.257 0.000 0.913 218 N CA 1.417 54.229 53.050 -0.397 0.000 0.981 218 N CB -1.618 36.468 38.487 -0.669 0.000 1.077 218 N HN 1.199 nan 8.380 nan 0.000 0.589 219 A N 0.363 123.069 122.820 -0.190 0.000 3.126 219 A HA 0.553 4.872 4.320 -0.001 0.000 0.268 219 A C 0.610 178.162 177.584 -0.055 0.000 1.605 219 A CA 0.109 52.052 52.037 -0.157 0.000 1.305 219 A CB -0.348 18.498 19.000 -0.257 0.000 1.160 219 A HN 0.308 nan 8.150 nan 0.000 0.609 220 V N -1.528 118.401 119.914 0.025 0.000 3.167 220 V HA 0.957 5.077 4.120 -0.001 0.000 0.310 220 V C -0.721 175.407 176.094 0.056 0.000 1.207 220 V CA -0.845 61.494 62.300 0.064 0.000 1.059 220 V CB 1.786 33.678 31.823 0.115 0.000 1.079 220 V HN 0.773 nan 8.190 nan 0.000 0.446 221 E N -0.545 119.623 120.200 -0.053 0.000 2.409 221 E HA 0.482 4.832 4.350 -0.001 0.000 0.280 221 E C -1.217 175.157 176.600 -0.377 0.000 1.079 221 E CA -0.672 55.640 56.400 -0.147 0.000 0.840 221 E CB 1.740 31.373 29.700 -0.111 0.000 1.309 221 E HN 0.946 nan 8.360 nan 0.000 0.447 222 T N -0.963 113.424 114.554 -0.279 0.000 2.909 222 T HA 0.427 4.776 4.350 -0.001 0.000 0.289 222 T C -0.508 173.996 174.700 -0.326 0.000 1.005 222 T CA -0.465 61.489 62.100 -0.244 0.000 1.084 222 T CB 0.437 69.266 68.868 -0.065 0.000 0.975 222 T HN 0.548 nan 8.240 nan 0.000 0.509 223 H N 0.757 119.847 119.070 0.033 0.000 2.854 223 H HA 0.385 4.940 4.556 -0.001 0.000 0.275 223 H C -0.620 174.715 175.328 0.012 0.000 1.198 223 H CA -0.655 55.400 56.048 0.012 0.000 1.489 223 H CB 0.802 30.547 29.762 -0.027 0.000 1.519 223 H HN 0.659 nan 8.280 nan 0.000 0.503 224 E N 3.009 123.310 120.200 0.168 0.000 2.171 224 E HA 0.329 4.678 4.350 -0.001 0.000 0.271 224 E C -0.460 176.248 176.600 0.181 0.000 0.916 224 E CA -0.894 55.584 56.400 0.129 0.000 0.774 224 E CB 2.103 31.878 29.700 0.125 0.000 1.128 224 E HN 0.347 nan 8.360 nan 0.000 0.403 225 I N 4.326 124.969 120.570 0.122 0.000 2.354 225 I HA 0.200 4.369 4.170 -0.001 0.000 0.292 225 I C 0.939 177.265 176.117 0.348 0.000 0.989 225 I CA -0.077 61.355 61.300 0.219 0.000 1.188 225 I CB 1.168 39.211 38.000 0.072 0.000 1.342 225 I HN 0.694 nan 8.210 nan 0.000 0.457 226 I N 3.340 124.145 120.570 0.392 0.000 2.731 226 I HA -0.033 4.137 4.170 -0.001 0.000 0.260 226 I C 0.876 177.246 176.117 0.421 0.000 1.138 226 I CA 0.662 62.185 61.300 0.372 0.000 1.461 226 I CB 0.212 38.358 38.000 0.245 0.000 1.128 226 I HN 0.696 nan 8.210 nan 0.000 0.438 227 S N -1.266 114.704 115.700 0.450 0.000 2.638 227 S HA 0.539 5.008 4.470 -0.001 0.000 0.274 227 S C -1.904 173.083 174.600 0.644 0.000 1.157 227 S CA -0.607 57.818 58.200 0.375 0.000 0.826 227 S CB 2.621 65.969 63.200 0.248 0.000 1.139 227 S HN 0.241 nan 8.310 nan 0.000 0.474 228 W N 2.079 123.599 121.300 0.367 0.000 3.662 228 W HA 0.520 5.179 4.660 -0.001 0.000 0.308 228 W C -1.374 175.406 176.519 0.436 0.000 1.128 228 W CA -0.335 57.324 57.345 0.524 0.000 1.305 228 W CB 0.785 30.669 29.460 0.707 0.000 1.097 228 W HN 1.116 nan 8.180 nan 0.000 0.393 229 S N 4.296 120.091 115.700 0.157 0.000 2.578 229 S HA 0.902 5.371 4.470 -0.001 0.000 0.301 229 S C -1.209 173.103 174.600 -0.480 0.000 1.091 229 S CA -0.571 57.447 58.200 -0.305 0.000 1.032 229 S CB 2.787 65.887 63.200 -0.167 0.000 1.064 229 S HN 0.626 nan 8.310 nan 0.000 0.508 230 F N 0.443 119.689 119.950 -1.173 0.000 2.643 230 F HA 0.741 5.267 4.527 -0.001 0.000 0.314 230 F C -0.927 174.481 175.800 -0.654 0.000 1.096 230 F CA -0.062 57.380 58.000 -0.930 0.000 0.953 230 F CB 2.222 40.334 39.000 -1.481 0.000 1.345 230 F HN 0.900 nan 8.300 nan 0.000 0.468 231 T N 2.611 116.442 114.554 -1.205 0.000 4.266 231 T HA 0.418 4.768 4.350 -0.001 0.000 0.368 231 T C -1.466 172.831 174.700 -0.672 0.000 0.992 231 T CA -0.145 61.547 62.100 -0.679 0.000 1.044 231 T CB -0.062 68.582 68.868 -0.375 0.000 1.150 231 T HN 1.091 nan 8.240 nan 0.000 0.470 232 S N 3.164 118.655 115.700 -0.349 0.000 2.687 232 S HA 0.843 5.312 4.470 -0.001 0.000 0.283 232 S C -0.091 174.484 174.600 -0.041 0.000 1.170 232 S CA -0.537 57.616 58.200 -0.078 0.000 1.008 232 S CB 1.878 65.172 63.200 0.156 0.000 1.026 232 S HN 1.148 nan 8.310 nan 0.000 0.541 233 S N 1.387 117.084 115.700 -0.005 0.000 2.571 233 S HA 0.401 4.870 4.470 -0.001 0.000 0.238 233 S C -1.520 173.078 174.600 -0.003 0.000 1.153 233 S CA -0.696 57.491 58.200 -0.022 0.000 1.141 233 S CB 0.156 63.323 63.200 -0.054 0.000 1.133 233 S HN 0.813 nan 8.310 nan 0.000 0.464 234 L N 4.813 126.035 121.223 -0.002 0.000 2.262 234 L HA 0.738 5.077 4.340 -0.001 0.000 0.288 234 L C 0.329 177.194 176.870 -0.008 0.000 1.035 234 L CA 0.394 55.233 54.840 -0.002 0.000 0.820 234 L CB 0.764 42.809 42.059 -0.023 0.000 1.204 234 L HN 0.794 nan 8.230 nan 0.000 0.424 235 Q N 3.099 122.896 119.800 -0.006 0.000 2.382 235 Q HA 0.775 5.114 4.340 -0.001 0.000 0.229 235 Q C 0.452 176.451 176.000 -0.001 0.000 1.006 235 Q CA 0.660 56.458 55.803 -0.008 0.000 0.916 235 Q CB 0.237 28.967 28.738 -0.013 0.000 1.235 235 Q HN 1.632 nan 8.270 nan 0.000 0.512 236 E N 0.000 120.199 120.200 -0.001 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 0.004 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