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 1z9s_1_C DATA FIRST_RESID 19 DATA SEQUENCE ITLTYKEGAP ITIMDNGNID TELLVGTLTL GGYKTGTTST SVNFTDAAGD DATA SEQUENCE PMYLTFTSQD GNNHQFTTKV IGKDSRDFDI SPKVNGENLX XXDVVLATGS DATA SEQUENCE QDFFVRSIGS KGGKLAAGKY TDAVTVTVSN Q 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.141 176.117 0.040 0.000 1.063 19 I CA 0.000 61.323 61.300 0.039 0.000 1.566 19 I CB 0.000 38.027 38.000 0.045 0.000 1.214 20 T N 3.425 118.011 114.554 0.054 0.000 2.841 20 T HA 0.836 5.185 4.350 -0.000 0.000 0.283 20 T C -0.962 173.800 174.700 0.102 0.000 1.000 20 T CA -0.775 61.362 62.100 0.061 0.000 0.977 20 T CB 2.474 71.367 68.868 0.041 0.000 0.979 20 T HN 0.402 nan 8.240 nan 0.000 0.446 21 L N 3.281 124.570 121.223 0.109 0.000 2.457 21 L HA 0.644 4.984 4.340 -0.000 0.000 0.266 21 L C -0.049 176.912 176.870 0.153 0.000 0.979 21 L CA 0.005 54.941 54.840 0.160 0.000 0.857 21 L CB 1.635 43.800 42.059 0.176 0.000 1.213 21 L HN 1.155 nan 8.230 nan 0.000 0.418 22 T N 1.169 115.820 114.554 0.163 0.000 2.938 22 T HA 0.694 5.044 4.350 -0.000 0.000 0.285 22 T C -1.045 173.795 174.700 0.234 0.000 1.028 22 T CA -0.681 61.517 62.100 0.162 0.000 1.005 22 T CB 1.855 70.789 68.868 0.109 0.000 1.157 22 T HN 0.450 nan 8.240 nan 0.000 0.550 23 Y N -0.203 120.140 120.300 0.071 0.000 2.504 23 Y HA 0.614 5.164 4.550 -0.000 0.000 0.344 23 Y C -1.039 174.904 175.900 0.073 0.000 1.023 23 Y CA -1.011 57.134 58.100 0.075 0.000 1.020 23 Y CB 1.903 40.412 38.460 0.082 0.000 1.282 23 Y HN 0.934 nan 8.280 nan 0.000 0.454 24 K N 5.374 125.412 120.400 -0.602 0.000 2.545 24 K HA 0.251 4.571 4.320 -0.000 0.000 0.252 24 K C -1.124 175.098 176.600 -0.630 0.000 0.948 24 K CA -0.576 55.483 56.287 -0.381 0.000 0.827 24 K CB 1.462 33.850 32.500 -0.186 0.000 1.128 24 K HN 0.904 nan 8.250 nan 0.000 0.429 25 E N 2.612 122.652 120.200 -0.267 0.000 2.392 25 E HA 0.132 4.482 4.350 -0.000 0.000 0.264 25 E C 0.115 176.686 176.600 -0.049 0.000 1.024 25 E CA -0.036 56.334 56.400 -0.050 0.000 0.903 25 E CB 0.732 30.550 29.700 0.197 0.000 0.963 25 E HN 0.767 nan 8.360 nan 0.000 0.432 26 G N 2.323 111.119 108.800 -0.006 0.000 2.582 26 G HA2 0.472 4.432 3.960 -0.000 0.000 0.232 26 G HA3 0.472 4.432 3.960 -0.000 0.000 0.232 26 G C -0.453 174.451 174.900 0.008 0.000 1.458 26 G CA -0.017 45.081 45.100 -0.003 0.000 1.062 26 G HN 0.738 nan 8.290 nan 0.000 0.566 27 A N -0.303 122.513 122.820 -0.007 0.000 2.366 27 A HA 0.612 4.931 4.320 -0.000 0.000 0.249 27 A C -2.021 175.552 177.584 -0.017 0.000 1.084 27 A CA -0.712 51.318 52.037 -0.012 0.000 0.794 27 A CB -0.358 18.627 19.000 -0.026 0.000 1.034 27 A HN 0.430 nan 8.150 nan 0.000 0.491 28 P HA 0.168 nan 4.420 nan 0.000 0.267 28 P C -0.743 176.517 177.300 -0.066 0.000 1.200 28 P CA 0.044 63.131 63.100 -0.023 0.000 0.772 28 P CB 0.277 31.969 31.700 -0.013 0.000 0.855 29 I N 2.134 122.642 120.570 -0.104 0.000 2.304 29 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 29 I C 0.463 176.485 176.117 -0.159 0.000 1.018 29 I CA -0.068 61.126 61.300 -0.177 0.000 1.260 29 I CB 0.445 38.252 38.000 -0.323 0.000 1.390 29 I HN 0.199 nan 8.210 nan 0.000 0.475 30 T N 6.906 121.378 114.554 -0.137 0.000 2.761 30 T HA 0.361 4.711 4.350 -0.000 0.000 0.296 30 T C 0.612 175.231 174.700 -0.134 0.000 0.934 30 T CA -0.340 61.693 62.100 -0.111 0.000 1.091 30 T CB 0.563 69.380 68.868 -0.084 0.000 0.896 30 T HN 0.159 nan 8.240 nan 0.000 0.515 31 I N 4.685 125.182 120.570 -0.121 0.000 2.471 31 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 31 I C 0.936 176.996 176.117 -0.095 0.000 1.079 31 I CA -0.128 61.096 61.300 -0.126 0.000 1.398 31 I CB 0.225 38.162 38.000 -0.105 0.000 1.403 31 I HN 0.600 nan 8.210 nan 0.000 0.530 32 M N 4.286 123.828 119.600 -0.096 0.000 2.157 32 M HA 0.042 4.522 4.480 -0.000 0.000 0.304 32 M C 1.272 177.537 176.300 -0.058 0.000 1.171 32 M CA -0.098 55.158 55.300 -0.073 0.000 1.157 32 M CB 0.225 32.782 32.600 -0.072 0.000 1.403 32 M HN 0.460 nan 8.290 nan 0.000 0.473 33 D N 0.801 121.174 120.400 -0.046 0.000 2.182 33 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 33 D C 1.354 177.633 176.300 -0.034 0.000 0.986 33 D CA 1.606 55.584 54.000 -0.036 0.000 0.847 33 D CB 0.010 40.792 40.800 -0.029 0.000 0.942 33 D HN 0.682 nan 8.370 nan 0.000 0.467 34 N N -0.399 118.279 118.700 -0.037 0.000 2.521 34 N HA 0.037 4.777 4.740 -0.000 0.000 0.188 34 N C 1.405 176.892 175.510 -0.037 0.000 1.146 34 N CA 1.025 54.056 53.050 -0.032 0.000 0.893 34 N CB -0.144 38.325 38.487 -0.030 0.000 0.975 34 N HN 0.246 nan 8.380 nan 0.000 0.451 35 G N -0.778 107.992 108.800 -0.049 0.000 2.159 35 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.256 35 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.256 35 G C -0.077 174.780 174.900 -0.072 0.000 0.977 35 G CA 0.291 45.355 45.100 -0.060 0.000 0.652 35 G HN 0.640 nan 8.290 nan 0.000 0.531 36 N N 0.036 118.690 118.700 -0.077 0.000 2.671 36 N HA 0.813 5.553 4.740 -0.000 0.000 0.303 36 N C 0.494 175.923 175.510 -0.136 0.000 1.277 36 N CA -0.236 52.758 53.050 -0.092 0.000 0.933 36 N CB 1.302 39.748 38.487 -0.069 0.000 1.190 36 N HN 0.697 nan 8.380 nan 0.000 0.600 37 I N -2.543 117.924 120.570 -0.171 0.000 3.108 37 I HA 0.553 4.723 4.170 -0.000 0.000 0.312 37 I C -0.320 175.696 176.117 -0.168 0.000 1.095 37 I CA -0.947 60.224 61.300 -0.215 0.000 1.000 37 I CB 1.756 39.537 38.000 -0.365 0.000 1.229 37 I HN 0.226 nan 8.210 nan 0.000 0.454 38 D N 1.810 122.114 120.400 -0.159 0.000 2.354 38 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 38 D C -0.241 175.986 176.300 -0.121 0.000 1.138 38 D CA 0.101 54.029 54.000 -0.120 0.000 0.958 38 D CB 1.596 42.334 40.800 -0.103 0.000 1.144 38 D HN 0.802 nan 8.370 nan 0.000 0.458 39 T N -0.725 113.777 114.554 -0.087 0.000 2.874 39 T HA 0.316 4.666 4.350 -0.000 0.000 0.281 39 T C 0.438 175.101 174.700 -0.061 0.000 0.994 39 T CA -0.499 61.559 62.100 -0.070 0.000 1.015 39 T CB 1.101 69.940 68.868 -0.048 0.000 1.028 39 T HN 0.440 nan 8.240 nan 0.000 0.523 40 E N -1.064 119.111 120.200 -0.042 0.000 3.680 40 E HA -0.171 4.179 4.350 -0.000 0.000 0.309 40 E C 0.074 176.645 176.600 -0.048 0.000 0.793 40 E CA 0.626 57.006 56.400 -0.033 0.000 1.083 40 E CB -2.006 27.673 29.700 -0.035 0.000 1.548 40 E HN 0.754 nan 8.360 nan 0.000 0.456 41 L N 0.832 122.013 121.223 -0.069 0.000 2.483 41 L HA 0.064 4.404 4.340 -0.000 0.000 0.276 41 L C 1.038 177.877 176.870 -0.052 0.000 1.213 41 L CA -0.356 54.436 54.840 -0.080 0.000 0.843 41 L CB 0.048 42.034 42.059 -0.121 0.000 1.107 41 L HN 0.012 nan 8.230 nan 0.000 0.487 42 L N 3.726 124.922 121.223 -0.044 0.000 2.356 42 L HA 0.119 4.459 4.340 -0.000 0.000 0.282 42 L C 0.745 177.620 176.870 0.009 0.000 1.132 42 L CA 0.376 55.217 54.840 0.002 0.000 0.923 42 L CB 0.826 42.876 42.059 -0.014 0.000 1.278 42 L HN 0.434 nan 8.230 nan 0.000 0.436 43 V N 4.183 124.110 119.914 0.022 0.000 2.407 43 V HA 0.184 4.304 4.120 -0.000 0.000 0.248 43 V C 1.337 177.500 176.094 0.115 0.000 1.055 43 V CA 1.356 63.665 62.300 0.016 0.000 1.049 43 V CB -1.247 30.544 31.823 -0.053 0.000 0.662 43 V HN 0.925 nan 8.190 nan 0.000 0.455 44 G N -1.724 107.158 108.800 0.136 0.000 2.349 44 G HA2 0.475 4.435 3.960 -0.000 0.000 0.294 44 G HA3 0.475 4.435 3.960 -0.000 0.000 0.294 44 G C -1.321 173.551 174.900 -0.045 0.000 1.380 44 G CA -0.198 44.877 45.100 -0.043 0.000 0.811 44 G HN -0.073 nan 8.290 nan 0.000 0.519 45 T N 0.905 115.259 114.554 -0.333 0.000 2.841 45 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 45 T C -0.243 174.373 174.700 -0.140 0.000 0.991 45 T CA -0.303 61.703 62.100 -0.156 0.000 0.966 45 T CB 1.269 70.074 68.868 -0.105 0.000 0.962 45 T HN 0.440 nan 8.240 nan 0.000 0.438 46 L N 2.984 124.221 121.223 0.024 0.000 2.275 46 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 46 L C 0.284 177.231 176.870 0.129 0.000 1.046 46 L CA -0.497 54.440 54.840 0.161 0.000 0.805 46 L CB 1.233 43.360 42.059 0.113 0.000 1.193 46 L HN 0.592 nan 8.230 nan 0.000 0.426 47 T N 4.583 119.228 114.554 0.152 0.000 2.788 47 T HA 0.444 4.794 4.350 -0.000 0.000 0.296 47 T C -0.542 174.287 174.700 0.215 0.000 1.009 47 T CA -0.337 61.835 62.100 0.119 0.000 0.949 47 T CB 1.159 70.058 68.868 0.052 0.000 0.946 47 T HN 0.191 nan 8.240 nan 0.000 0.453 48 L N 3.661 125.061 121.223 0.296 0.000 2.309 48 L HA 0.887 5.227 4.340 -0.000 0.000 0.282 48 L C 0.190 177.239 176.870 0.299 0.000 1.036 48 L CA 0.248 55.304 54.840 0.361 0.000 0.806 48 L CB 1.087 43.481 42.059 0.557 0.000 1.220 48 L HN 0.731 nan 8.230 nan 0.000 0.429 49 G N 1.140 110.054 108.800 0.191 0.000 2.684 49 G HA2 0.523 4.483 3.960 -0.000 0.000 0.290 49 G HA3 0.523 4.483 3.960 -0.000 0.000 0.290 49 G C 0.090 174.931 174.900 -0.098 0.000 1.425 49 G CA -0.200 44.880 45.100 -0.033 0.000 0.822 49 G HN 1.291 nan 8.290 nan 0.000 0.482 50 G N -1.607 107.011 108.800 -0.303 0.000 2.157 50 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.248 50 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.248 50 G C 0.368 175.186 174.900 -0.138 0.000 0.979 50 G CA 0.995 45.983 45.100 -0.187 0.000 0.650 50 G HN 1.831 nan 8.290 nan 0.000 0.529 51 Y N -0.100 120.210 120.300 0.017 0.000 2.301 51 Y HA 0.728 5.278 4.550 -0.000 0.000 0.328 51 Y C 0.897 176.803 175.900 0.010 0.000 1.242 51 Y CA -1.199 56.909 58.100 0.013 0.000 1.323 51 Y CB 0.634 39.107 38.460 0.022 0.000 1.266 51 Y HN 0.239 nan 8.280 nan 0.000 0.527 52 K N 0.614 121.133 120.400 0.198 0.000 2.286 52 K HA 0.077 4.397 4.320 -0.000 0.000 0.256 52 K C -0.313 176.385 176.600 0.163 0.000 0.999 52 K CA -0.162 56.196 56.287 0.119 0.000 0.908 52 K CB 0.324 32.873 32.500 0.083 0.000 0.981 52 K HN 0.899 nan 8.250 nan 0.000 0.500 53 T N 1.500 116.110 114.554 0.093 0.000 2.902 53 T HA 0.181 4.531 4.350 -0.000 0.000 0.301 53 T C 0.879 175.634 174.700 0.092 0.000 1.012 53 T CA 1.034 63.188 62.100 0.091 0.000 1.151 53 T CB 0.445 69.342 68.868 0.048 0.000 0.946 53 T HN 0.829 nan 8.240 nan 0.000 0.542 54 G N 3.196 112.056 108.800 0.100 0.000 2.176 54 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 54 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 54 G C 0.382 175.310 174.900 0.047 0.000 0.979 54 G CA 0.052 45.190 45.100 0.064 0.000 0.641 54 G HN 0.821 nan 8.290 nan 0.000 0.530 55 T N 2.066 116.660 114.554 0.067 0.000 2.902 55 T HA 0.464 4.814 4.350 -0.000 0.000 0.301 55 T C 1.058 175.708 174.700 -0.083 0.000 1.012 55 T CA 1.086 63.177 62.100 -0.015 0.000 1.151 55 T CB 0.971 69.810 68.868 -0.048 0.000 0.946 55 T HN 0.959 nan 8.240 nan 0.000 0.542 56 T N -0.648 113.868 114.554 -0.063 0.000 2.937 56 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 56 T C 1.780 176.450 174.700 -0.049 0.000 1.012 56 T CA -0.301 61.773 62.100 -0.044 0.000 0.997 56 T CB 1.235 70.096 68.868 -0.012 0.000 1.136 56 T HN 0.435 nan 8.240 nan 0.000 0.551 57 S N 0.322 116.023 115.700 0.002 0.000 2.368 57 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 57 S C 2.098 176.689 174.600 -0.015 0.000 1.030 57 S CA 1.702 59.923 58.200 0.034 0.000 0.999 57 S CB -1.845 61.413 63.200 0.096 0.000 0.844 57 S HN 1.059 nan 8.310 nan 0.000 0.459 58 T N -0.809 113.736 114.554 -0.015 0.000 3.025 58 T HA 0.076 4.426 4.350 -0.000 0.000 0.270 58 T C 1.627 176.296 174.700 -0.052 0.000 1.126 58 T CA 1.248 63.330 62.100 -0.029 0.000 1.105 58 T CB -0.637 68.221 68.868 -0.016 0.000 0.884 58 T HN 0.369 nan 8.240 nan 0.000 0.522 59 S N 0.303 115.965 115.700 -0.063 0.000 2.575 59 S HA 0.301 4.771 4.470 -0.000 0.000 0.215 59 S C 0.459 174.986 174.600 -0.121 0.000 0.966 59 S CA -0.371 57.783 58.200 -0.076 0.000 0.911 59 S CB 0.103 63.266 63.200 -0.062 0.000 0.780 59 S HN 0.404 nan 8.310 nan 0.000 0.514 60 V N 3.263 123.083 119.914 -0.156 0.000 2.427 60 V HA 0.494 4.614 4.120 -0.000 0.000 0.286 60 V C -0.335 175.573 176.094 -0.309 0.000 1.034 60 V CA -0.829 61.305 62.300 -0.276 0.000 0.893 60 V CB 1.467 33.101 31.823 -0.314 0.000 0.982 60 V HN 0.231 nan 8.190 nan 0.000 0.452 61 N N 3.853 122.318 118.700 -0.391 0.000 2.519 61 N HA 0.436 5.176 4.740 -0.000 0.000 0.286 61 N C -1.407 173.896 175.510 -0.344 0.000 1.079 61 N CA -0.427 52.455 53.050 -0.280 0.000 0.878 61 N CB 0.938 39.330 38.487 -0.158 0.000 1.375 61 N HN 0.363 nan 8.380 nan 0.000 0.514 62 F N 1.569 121.439 119.950 -0.134 0.000 2.411 62 F HA 0.422 4.949 4.527 -0.000 0.000 0.350 62 F C 1.244 176.992 175.800 -0.086 0.000 1.114 62 F CA -0.203 57.731 58.000 -0.110 0.000 1.135 62 F CB 1.521 40.446 39.000 -0.124 0.000 1.120 62 F HN 0.337 nan 8.300 nan 0.000 0.495 63 T N -0.319 114.289 114.554 0.090 0.000 2.907 63 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 63 T C -1.204 173.499 174.700 0.006 0.000 1.043 63 T CA -0.831 61.285 62.100 0.027 0.000 1.003 63 T CB 2.463 71.325 68.868 -0.011 0.000 1.084 63 T HN 0.538 nan 8.240 nan 0.000 0.483 64 D N 0.279 120.665 120.400 -0.022 0.000 2.664 64 D HA 0.586 5.226 4.640 -0.000 0.000 0.292 64 D C 1.291 177.560 176.300 -0.052 0.000 1.214 64 D CA -0.461 53.504 54.000 -0.059 0.000 0.932 64 D CB 0.965 41.700 40.800 -0.108 0.000 1.420 64 D HN 0.685 nan 8.370 nan 0.000 0.471 65 A N 0.279 123.060 122.820 -0.066 0.000 1.883 65 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 65 A C 2.156 179.718 177.584 -0.036 0.000 1.186 65 A CA 2.984 54.991 52.037 -0.050 0.000 0.624 65 A CB -1.422 17.543 19.000 -0.058 0.000 0.822 65 A HN 0.825 nan 8.150 nan 0.000 0.444 66 A N -1.364 121.434 122.820 -0.037 0.000 1.978 66 A HA 0.230 4.550 4.320 -0.000 0.000 0.220 66 A C 2.224 179.808 177.584 0.000 0.000 1.170 66 A CA 1.838 53.867 52.037 -0.013 0.000 0.636 66 A CB -1.443 17.555 19.000 -0.004 0.000 0.810 66 A HN 2.055 nan 8.150 nan 0.000 0.448 67 G N -0.406 108.391 108.800 -0.005 0.000 2.283 67 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.280 67 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.280 67 G C -0.083 174.822 174.900 0.008 0.000 1.029 67 G CA 0.607 45.705 45.100 -0.003 0.000 0.840 67 G HN 0.623 nan 8.290 nan 0.000 0.505 68 D N 0.762 121.184 120.400 0.036 0.000 2.338 68 D HA 0.380 5.020 4.640 -0.000 0.000 0.255 68 D C -1.851 174.439 176.300 -0.016 0.000 1.237 68 D CA -1.695 52.341 54.000 0.061 0.000 0.883 68 D CB 0.729 41.632 40.800 0.171 0.000 1.087 68 D HN 0.124 nan 8.370 nan 0.000 0.485 69 P HA -0.074 nan 4.420 nan 0.000 0.259 69 P C 0.385 177.448 177.300 -0.394 0.000 1.163 69 P CA 0.642 63.647 63.100 -0.158 0.000 0.760 69 P CB 0.221 31.852 31.700 -0.115 0.000 0.762 70 M N -0.636 118.750 119.600 -0.357 0.000 2.949 70 M HA -0.267 4.213 4.480 -0.000 0.000 0.194 70 M C -0.686 175.292 176.300 -0.536 0.000 0.618 70 M CA 1.478 56.468 55.300 -0.516 0.000 0.742 70 M CB -2.024 30.117 32.600 -0.765 0.000 2.662 70 M HN 0.328 nan 8.290 nan 0.000 0.291 71 Y N 0.158 120.479 120.300 0.035 0.000 2.512 71 Y HA 0.766 5.316 4.550 -0.000 0.000 0.348 71 Y C -0.078 175.844 175.900 0.036 0.000 0.990 71 Y CA -1.365 56.762 58.100 0.046 0.000 1.033 71 Y CB 1.395 39.886 38.460 0.053 0.000 1.259 71 Y HN -0.043 nan 8.280 nan 0.000 0.461 72 L N 2.701 124.064 121.223 0.234 0.000 2.287 72 L HA 0.480 4.820 4.340 -0.000 0.000 0.287 72 L C -0.576 176.375 176.870 0.135 0.000 1.022 72 L CA -0.493 54.412 54.840 0.108 0.000 0.814 72 L CB 1.669 43.779 42.059 0.084 0.000 1.217 72 L HN 0.709 nan 8.230 nan 0.000 0.420 73 T N 3.086 117.643 114.554 0.005 0.000 2.767 73 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 73 T C -0.438 174.155 174.700 -0.178 0.000 0.963 73 T CA -0.207 61.885 62.100 -0.015 0.000 1.019 73 T CB 0.526 69.389 68.868 -0.009 0.000 0.923 73 T HN 0.058 nan 8.240 nan 0.000 0.468 74 F N 1.825 121.498 119.950 -0.462 0.000 2.422 74 F HA 0.545 5.072 4.527 -0.000 0.000 0.333 74 F C 1.026 176.701 175.800 -0.208 0.000 1.095 74 F CA -0.667 57.042 58.000 -0.484 0.000 1.038 74 F CB 1.736 40.097 39.000 -1.065 0.000 1.156 74 F HN 0.390 nan 8.300 nan 0.000 0.483 75 T N 0.995 115.613 114.554 0.106 0.000 2.893 75 T HA 0.422 4.772 4.350 -0.000 0.000 0.291 75 T C -0.402 174.212 174.700 -0.143 0.000 1.028 75 T CA -0.991 61.158 62.100 0.082 0.000 0.995 75 T CB 1.527 70.377 68.868 -0.030 0.000 1.051 75 T HN 0.620 nan 8.240 nan 0.000 0.470 76 S N 2.039 117.508 115.700 -0.384 0.000 2.589 76 S HA 0.147 4.617 4.470 -0.000 0.000 0.265 76 S C 0.431 174.844 174.600 -0.312 0.000 1.342 76 S CA -0.472 57.297 58.200 -0.719 0.000 1.005 76 S CB 0.541 63.495 63.200 -0.411 0.000 0.909 76 S HN 0.752 nan 8.310 nan 0.000 0.555 77 Q N -0.009 119.642 119.800 -0.248 0.000 2.155 77 Q HA 0.119 4.459 4.340 -0.000 0.000 0.220 77 Q C -0.294 175.654 176.000 -0.087 0.000 0.819 77 Q CA -0.018 55.708 55.803 -0.128 0.000 1.032 77 Q CB 0.246 28.931 28.738 -0.087 0.000 1.151 77 Q HN 0.896 nan 8.270 nan 0.000 0.487 78 D N -1.148 119.198 120.400 -0.091 0.000 2.349 78 D HA 0.086 4.726 4.640 -0.000 0.000 0.214 78 D C 1.257 177.520 176.300 -0.062 0.000 1.063 78 D CA 0.637 54.608 54.000 -0.049 0.000 0.847 78 D CB 0.290 41.087 40.800 -0.004 0.000 0.933 78 D HN 0.217 nan 8.370 nan 0.000 0.513 79 G N 0.648 109.396 108.800 -0.087 0.000 2.179 79 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 79 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 79 G C 0.949 175.778 174.900 -0.118 0.000 0.977 79 G CA 0.290 45.340 45.100 -0.085 0.000 0.641 79 G HN 0.367 nan 8.290 nan 0.000 0.533 80 N N 1.193 119.778 118.700 -0.191 0.000 2.336 80 N HA 0.130 4.870 4.740 -0.000 0.000 0.189 80 N C 0.938 176.228 175.510 -0.366 0.000 1.113 80 N CA 0.447 53.312 53.050 -0.307 0.000 0.858 80 N CB -0.071 38.129 38.487 -0.478 0.000 0.970 80 N HN 0.422 nan 8.380 nan 0.000 0.471 81 N N 1.499 120.046 118.700 -0.254 0.000 2.725 81 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 81 N C -1.178 174.275 175.510 -0.095 0.000 1.031 81 N CA 0.650 53.612 53.050 -0.147 0.000 0.720 81 N CB -1.563 36.870 38.487 -0.090 0.000 0.930 81 N HN 0.441 nan 8.380 nan 0.000 0.543 82 H N 1.016 120.126 119.070 0.067 0.000 2.764 82 H HA 0.280 4.836 4.556 -0.000 0.000 0.341 82 H C 0.847 176.353 175.328 0.297 0.000 1.072 82 H CA 0.565 56.727 56.048 0.189 0.000 1.444 82 H CB 0.898 30.827 29.762 0.278 0.000 1.458 82 H HN 0.306 nan 8.280 nan 0.000 0.572 83 Q N 2.068 122.105 119.800 0.395 0.000 2.416 83 Q HA 0.455 4.795 4.340 -0.000 0.000 0.281 83 Q C -1.104 175.083 176.000 0.311 0.000 1.067 83 Q CA -0.931 55.056 55.803 0.307 0.000 0.809 83 Q CB 2.945 31.769 28.738 0.143 0.000 1.418 83 Q HN 0.543 nan 8.270 nan 0.000 0.411 84 F N -1.932 118.110 119.950 0.153 0.000 2.601 84 F HA 0.766 5.293 4.527 -0.000 0.000 0.309 84 F C -0.534 175.313 175.800 0.078 0.000 1.089 84 F CA -0.942 57.079 58.000 0.034 0.000 0.940 84 F CB 1.284 40.227 39.000 -0.095 0.000 1.273 84 F HN 0.434 nan 8.300 nan 0.000 0.450 85 T N -0.638 114.027 114.554 0.186 0.000 2.944 85 T HA 0.862 5.212 4.350 -0.000 0.000 0.284 85 T C -0.294 174.503 174.700 0.162 0.000 1.010 85 T CA -0.044 62.109 62.100 0.089 0.000 1.025 85 T CB 1.717 70.510 68.868 -0.126 0.000 1.079 85 T HN 1.168 nan 8.240 nan 0.000 0.516 86 T N -1.776 112.888 114.554 0.183 0.000 2.812 86 T HA 0.744 5.093 4.350 -0.000 0.000 0.294 86 T C -1.248 173.607 174.700 0.258 0.000 1.159 86 T CA -1.214 61.005 62.100 0.198 0.000 1.008 86 T CB 1.849 70.862 68.868 0.241 0.000 1.289 86 T HN 1.073 nan 8.240 nan 0.000 0.514 87 K N -0.206 120.329 120.400 0.225 0.000 2.395 87 K HA 0.779 5.099 4.320 -0.000 0.000 0.247 87 K C -1.570 175.124 176.600 0.157 0.000 0.973 87 K CA -1.127 55.302 56.287 0.237 0.000 0.828 87 K CB 2.267 34.911 32.500 0.240 0.000 1.272 87 K HN 0.400 nan 8.250 nan 0.000 0.439 88 V N 2.650 122.625 119.914 0.102 0.000 2.357 88 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 88 V C -0.509 175.667 176.094 0.138 0.000 1.018 88 V CA -0.624 61.707 62.300 0.051 0.000 0.841 88 V CB 0.649 32.370 31.823 -0.171 0.000 0.991 88 V HN 0.662 nan 8.190 nan 0.000 0.437 89 I N 3.659 124.376 120.570 0.245 0.000 2.534 89 I HA 0.674 4.844 4.170 -0.000 0.000 0.288 89 I C 0.589 176.964 176.117 0.429 0.000 1.077 89 I CA -0.324 61.161 61.300 0.308 0.000 1.051 89 I CB 2.302 40.445 38.000 0.237 0.000 1.234 89 I HN 0.712 nan 8.210 nan 0.000 0.425 90 G N 4.810 113.861 108.800 0.419 0.000 2.705 90 G HA2 0.671 4.631 3.960 -0.000 0.000 0.299 90 G HA3 0.671 4.631 3.960 -0.000 0.000 0.299 90 G C -0.976 174.072 174.900 0.246 0.000 1.315 90 G CA -0.443 44.798 45.100 0.236 0.000 1.045 90 G HN 0.344 nan 8.290 nan 0.000 0.517 91 K N 0.480 120.992 120.400 0.186 0.000 2.427 91 K HA 0.324 4.644 4.320 -0.000 0.000 0.252 91 K C -0.873 175.786 176.600 0.099 0.000 0.931 91 K CA -0.602 55.794 56.287 0.182 0.000 0.793 91 K CB 2.321 34.954 32.500 0.222 0.000 1.211 91 K HN 0.771 nan 8.250 nan 0.000 0.426 92 D N -0.539 119.922 120.400 0.102 0.000 2.511 92 D HA 0.159 4.798 4.640 -0.000 0.000 0.276 92 D C 0.681 176.993 176.300 0.019 0.000 1.220 92 D CA -0.454 53.575 54.000 0.048 0.000 1.077 92 D CB 0.180 41.009 40.800 0.048 0.000 1.126 92 D HN 0.181 nan 8.370 nan 0.000 0.583 93 S N -1.533 114.157 115.700 -0.017 0.000 2.442 93 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 93 S C 1.428 175.985 174.600 -0.071 0.000 1.007 93 S CA 0.835 59.014 58.200 -0.034 0.000 0.965 93 S CB -0.492 62.684 63.200 -0.039 0.000 0.773 93 S HN 0.572 nan 8.310 nan 0.000 0.504 94 R N 0.907 121.322 120.500 -0.142 0.000 2.466 94 R HA 0.316 4.656 4.340 -0.000 0.000 0.279 94 R C -0.280 175.939 176.300 -0.136 0.000 0.976 94 R CA 0.457 56.405 56.100 -0.254 0.000 1.081 94 R CB -0.460 29.488 30.300 -0.586 0.000 1.215 94 R HN 0.088 nan 8.270 nan 0.000 0.546 95 D N -0.008 120.405 120.400 0.021 0.000 3.012 95 D HA -0.198 4.442 4.640 -0.000 0.000 0.222 95 D C -1.055 175.455 176.300 0.349 0.000 1.167 95 D CA 0.712 54.799 54.000 0.146 0.000 0.854 95 D CB -1.282 39.590 40.800 0.120 0.000 1.107 95 D HN 0.464 nan 8.370 nan 0.000 0.421 96 F N 0.289 120.261 119.950 0.037 0.000 2.377 96 F HA 0.291 4.818 4.527 -0.000 0.000 0.328 96 F C 1.365 177.201 175.800 0.061 0.000 1.094 96 F CA -1.367 56.658 58.000 0.042 0.000 1.093 96 F CB 0.680 39.702 39.000 0.036 0.000 1.214 96 F HN -0.186 nan 8.300 nan 0.000 0.518 97 D N 2.293 122.815 120.400 0.202 0.000 2.455 97 D HA 0.140 4.780 4.640 -0.000 0.000 0.241 97 D C -0.187 176.220 176.300 0.178 0.000 1.138 97 D CA 0.455 54.553 54.000 0.163 0.000 0.877 97 D CB 0.769 41.627 40.800 0.097 0.000 1.187 97 D HN 0.057 nan 8.370 nan 0.000 0.451 98 I N 1.440 122.130 120.570 0.201 0.000 2.382 98 I HA 0.102 4.272 4.170 -0.000 0.000 0.285 98 I C 0.217 176.493 176.117 0.264 0.000 1.007 98 I CA -0.428 61.003 61.300 0.218 0.000 1.142 98 I CB 1.015 39.145 38.000 0.217 0.000 1.289 98 I HN 0.138 nan 8.210 nan 0.000 0.453 99 S N 9.488 125.302 115.700 0.190 0.000 2.528 99 S HA 0.504 4.973 4.470 -0.000 0.000 0.303 99 S C -2.293 172.365 174.600 0.098 0.000 1.123 99 S CA -1.273 57.013 58.200 0.144 0.000 1.138 99 S CB 0.457 63.712 63.200 0.091 0.000 0.984 99 S HN 0.386 nan 8.310 nan 0.000 0.474 100 P HA 0.276 nan 4.420 nan 0.000 0.276 100 P C -0.673 176.617 177.300 -0.017 0.000 1.261 100 P CA -0.649 62.431 63.100 -0.032 0.000 0.800 100 P CB 0.619 32.170 31.700 -0.248 0.000 1.066 101 K N 0.330 120.703 120.400 -0.045 0.000 2.237 101 K HA 0.353 4.673 4.320 -0.000 0.000 0.270 101 K C -0.432 176.172 176.600 0.007 0.000 1.015 101 K CA -0.461 55.804 56.287 -0.036 0.000 0.949 101 K CB 0.492 32.955 32.500 -0.062 0.000 0.976 101 K HN 0.241 nan 8.250 nan 0.000 0.472 102 V N 3.944 123.856 119.914 -0.003 0.000 2.447 102 V HA 0.136 4.256 4.120 -0.000 0.000 0.292 102 V C -0.078 176.001 176.094 -0.025 0.000 1.021 102 V CA -0.975 61.341 62.300 0.028 0.000 0.850 102 V CB 1.105 32.935 31.823 0.012 0.000 1.005 102 V HN 0.800 nan 8.190 nan 0.000 0.426 103 N N 3.948 122.642 118.700 -0.010 0.000 2.727 103 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 103 N C 1.195 176.678 175.510 -0.045 0.000 1.048 103 N CA 1.534 54.566 53.050 -0.028 0.000 0.714 103 N CB -0.880 37.589 38.487 -0.029 0.000 0.959 103 N HN 1.593 nan 8.380 nan 0.000 0.544 104 G N -1.094 107.678 108.800 -0.047 0.000 2.162 104 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 104 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 104 G C -0.140 174.728 174.900 -0.054 0.000 0.976 104 G CA 0.902 45.972 45.100 -0.050 0.000 0.655 104 G HN 0.588 nan 8.290 nan 0.000 0.533 105 E N -1.236 118.925 120.200 -0.066 0.000 2.408 105 E HA 0.474 4.824 4.350 -0.000 0.000 0.275 105 E C 0.585 177.141 176.600 -0.074 0.000 0.935 105 E CA -0.716 55.641 56.400 -0.072 0.000 0.775 105 E CB 1.237 30.882 29.700 -0.092 0.000 1.277 105 E HN 0.191 nan 8.360 nan 0.000 0.455 106 N N 0.153 118.820 118.700 -0.056 0.000 2.219 106 N HA 0.648 5.388 4.740 -0.000 0.000 0.238 106 N C -0.016 175.466 175.510 -0.046 0.000 1.061 106 N CA 0.789 53.817 53.050 -0.037 0.000 1.162 106 N CB 0.395 38.874 38.487 -0.012 0.000 1.518 106 N HN 0.309 nan 8.380 nan 0.000 0.609 112 V N 2.360 122.306 119.914 0.055 0.000 2.962 112 V HA 0.554 4.674 4.120 -0.000 0.000 0.313 112 V C 0.196 176.312 176.094 0.037 0.000 1.099 112 V CA -0.935 61.399 62.300 0.056 0.000 0.971 112 V CB 2.200 34.073 31.823 0.082 0.000 1.028 112 V HN 0.442 nan 8.190 nan 0.000 0.430 113 V N 4.216 124.147 119.914 0.028 0.000 2.614 113 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 113 V C 0.342 176.441 176.094 0.008 0.000 1.049 113 V CA -0.214 62.094 62.300 0.014 0.000 1.038 113 V CB 0.966 32.802 31.823 0.023 0.000 0.980 113 V HN 0.569 nan 8.190 nan 0.000 0.481 114 L N 3.390 124.596 121.223 -0.028 0.000 2.475 114 L HA 0.521 4.861 4.340 -0.000 0.000 0.253 114 L C 0.948 177.857 176.870 0.065 0.000 1.198 114 L CA -0.261 54.553 54.840 -0.043 0.000 0.814 114 L CB 0.328 42.221 42.059 -0.277 0.000 1.134 114 L HN 0.770 nan 8.230 nan 0.000 0.478 115 A N 0.447 123.320 122.820 0.088 0.000 2.366 115 A HA 0.333 4.653 4.320 -0.000 0.000 0.249 115 A C 0.178 177.874 177.584 0.188 0.000 1.084 115 A CA -0.311 51.786 52.037 0.101 0.000 0.794 115 A CB 0.010 19.040 19.000 0.050 0.000 1.034 115 A HN 0.699 nan 8.150 nan 0.000 0.491 116 T N 1.051 115.666 114.554 0.101 0.000 2.930 116 T HA 0.444 4.794 4.350 -0.000 0.000 0.306 116 T C 1.557 176.246 174.700 -0.018 0.000 1.045 116 T CA 1.128 63.266 62.100 0.063 0.000 1.134 116 T CB 0.648 69.530 68.868 0.023 0.000 0.961 116 T HN 2.032 nan 8.240 nan 0.000 0.545 117 G N 2.991 111.699 108.800 -0.153 0.000 5.426 117 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.297 117 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.297 117 G C 0.293 174.932 174.900 -0.435 0.000 1.422 117 G CA 0.487 45.431 45.100 -0.259 0.000 0.938 117 G HN 1.639 nan 8.290 nan 0.000 0.754 118 S N -0.587 115.012 115.700 -0.169 0.000 2.618 118 S HA 0.763 5.233 4.470 -0.000 0.000 0.277 118 S C -1.079 173.597 174.600 0.126 0.000 1.138 118 S CA 0.477 58.655 58.200 -0.037 0.000 0.844 118 S CB 2.646 65.825 63.200 -0.034 0.000 1.127 118 S HN 1.588 nan 8.310 nan 0.000 0.474 119 Q N 0.484 120.370 119.800 0.144 0.000 2.315 119 Q HA 0.533 4.873 4.340 -0.000 0.000 0.273 119 Q C -2.302 173.514 176.000 -0.308 0.000 1.053 119 Q CA -0.208 55.530 55.803 -0.108 0.000 0.817 119 Q CB 1.934 30.544 28.738 -0.214 0.000 1.326 119 Q HN 0.694 nan 8.270 nan 0.000 0.423 120 D N 2.737 122.883 120.400 -0.423 0.000 2.210 120 D HA 0.403 5.043 4.640 -0.000 0.000 0.249 120 D C -1.027 174.769 176.300 -0.841 0.000 1.062 120 D CA 0.309 54.001 54.000 -0.515 0.000 0.891 120 D CB 0.583 41.084 40.800 -0.499 0.000 1.186 120 D HN 0.424 nan 8.370 nan 0.000 0.432 121 F N 1.718 121.405 119.950 -0.438 0.000 2.507 121 F HA 0.371 4.898 4.527 -0.000 0.000 0.328 121 F C -0.237 175.289 175.800 -0.457 0.000 1.136 121 F CA -1.032 56.749 58.000 -0.365 0.000 0.930 121 F CB 0.992 39.898 39.000 -0.158 0.000 1.166 121 F HN 0.132 nan 8.300 nan 0.000 0.436 122 F N 2.680 122.738 119.950 0.181 0.000 2.396 122 F HA 0.446 4.973 4.527 -0.000 0.000 0.343 122 F C 0.151 176.015 175.800 0.107 0.000 1.104 122 F CA -1.019 57.045 58.000 0.107 0.000 1.161 122 F CB 0.814 39.855 39.000 0.068 0.000 1.146 122 F HN -0.004 nan 8.300 nan 0.000 0.522 123 V N 5.321 125.397 119.914 0.270 0.000 2.353 123 V HA 0.325 4.445 4.120 -0.000 0.000 0.264 123 V C 0.139 176.342 176.094 0.182 0.000 1.049 123 V CA -0.697 61.737 62.300 0.224 0.000 0.896 123 V CB 0.280 32.288 31.823 0.308 0.000 1.025 123 V HN 0.578 nan 8.190 nan 0.000 0.475 124 R N 2.990 123.583 120.500 0.155 0.000 2.407 124 R HA 0.452 4.792 4.340 -0.000 0.000 0.303 124 R C 0.404 176.743 176.300 0.065 0.000 0.981 124 R CA -0.279 55.877 56.100 0.095 0.000 0.905 124 R CB 1.895 32.252 30.300 0.094 0.000 1.099 124 R HN 0.770 nan 8.270 nan 0.000 0.459 125 S N 1.660 117.361 115.700 0.002 0.000 2.576 125 S HA 0.268 4.738 4.470 -0.000 0.000 0.276 125 S C 1.086 175.673 174.600 -0.022 0.000 1.339 125 S CA -0.431 57.752 58.200 -0.028 0.000 1.039 125 S CB 0.772 63.882 63.200 -0.151 0.000 0.902 125 S HN 0.607 nan 8.310 nan 0.000 0.516 126 I N 1.411 121.970 120.570 -0.018 0.000 3.534 126 I HA 0.481 4.651 4.170 -0.000 0.000 0.251 126 I C 1.208 177.284 176.117 -0.069 0.000 1.136 126 I CA 0.362 61.630 61.300 -0.055 0.000 1.475 126 I CB 0.466 38.392 38.000 -0.122 0.000 1.526 126 I HN 0.908 nan 8.210 nan 0.000 0.454 127 G N 0.096 108.870 108.800 -0.044 0.000 2.321 127 G HA2 0.163 4.123 3.960 -0.000 0.000 0.298 127 G HA3 0.163 4.123 3.960 -0.000 0.000 0.298 127 G C -1.174 173.741 174.900 0.026 0.000 1.385 127 G CA -0.323 44.747 45.100 -0.051 0.000 0.856 127 G HN 0.033 nan 8.290 nan 0.000 0.584 128 S N -1.001 114.707 115.700 0.014 0.000 2.558 128 S HA 0.143 4.613 4.470 -0.000 0.000 0.287 128 S C 1.406 176.052 174.600 0.076 0.000 1.321 128 S CA 0.525 58.774 58.200 0.082 0.000 1.048 128 S CB 0.764 63.987 63.200 0.038 0.000 0.844 128 S HN 0.597 nan 8.310 nan 0.000 0.512 129 K N 1.654 122.121 120.400 0.111 0.000 2.459 129 K HA 0.210 4.530 4.320 -0.000 0.000 0.193 129 K C 0.627 177.265 176.600 0.064 0.000 1.030 129 K CA 0.562 56.893 56.287 0.074 0.000 1.026 129 K CB -0.058 32.494 32.500 0.087 0.000 0.809 129 K HN 0.840 nan 8.250 nan 0.000 0.504 130 G N -0.754 108.091 108.800 0.075 0.000 2.301 130 G HA2 0.350 4.310 3.960 -0.000 0.000 0.290 130 G HA3 0.350 4.310 3.960 -0.000 0.000 0.290 130 G C -0.406 174.545 174.900 0.084 0.000 1.669 130 G CA -0.637 44.502 45.100 0.063 0.000 0.945 130 G HN 0.354 nan 8.290 nan 0.000 0.710 131 G N 0.222 109.060 108.800 0.063 0.000 2.846 131 G HA2 0.101 4.061 3.960 -0.000 0.000 0.660 131 G HA3 0.101 4.061 3.960 -0.000 0.000 0.660 131 G C -0.056 174.878 174.900 0.057 0.000 1.464 131 G CA 0.069 45.213 45.100 0.072 0.000 0.891 131 G HN 1.057 nan 8.290 nan 0.000 0.552 132 K N -0.173 120.246 120.400 0.032 0.000 2.270 132 K HA 0.475 4.795 4.320 -0.000 0.000 0.276 132 K C 0.734 177.278 176.600 -0.092 0.000 1.023 132 K CA -0.339 55.935 56.287 -0.022 0.000 0.955 132 K CB 0.831 33.313 32.500 -0.030 0.000 0.975 132 K HN 0.411 nan 8.250 nan 0.000 0.471 133 L N 2.040 123.195 121.223 -0.114 0.000 2.375 133 L HA 0.352 4.691 4.340 -0.000 0.000 0.271 133 L C 0.240 176.966 176.870 -0.241 0.000 1.107 133 L CA -0.673 54.063 54.840 -0.172 0.000 0.806 133 L CB 1.259 43.269 42.059 -0.081 0.000 1.146 133 L HN 0.696 nan 8.230 nan 0.000 0.447 134 A N 2.212 124.828 122.820 -0.340 0.000 2.305 134 A HA 0.748 5.068 4.320 -0.000 0.000 0.322 134 A C 0.095 177.738 177.584 0.098 0.000 1.187 134 A CA -0.508 51.444 52.037 -0.142 0.000 0.825 134 A CB 1.119 20.034 19.000 -0.142 0.000 1.164 134 A HN 0.791 nan 8.150 nan 0.000 0.498 135 A N 1.222 124.085 122.820 0.072 0.000 2.483 135 A HA 0.653 4.973 4.320 -0.000 0.000 0.238 135 A C 0.922 178.614 177.584 0.179 0.000 1.070 135 A CA 0.825 52.932 52.037 0.117 0.000 0.770 135 A CB -0.109 18.922 19.000 0.052 0.000 1.008 135 A HN 2.696 nan 8.150 nan 0.000 0.497 136 G N 1.114 110.055 108.800 0.234 0.000 2.350 136 G HA2 0.331 4.291 3.960 -0.000 0.000 0.282 136 G HA3 0.331 4.291 3.960 -0.000 0.000 0.282 136 G C -1.444 173.627 174.900 0.285 0.000 1.314 136 G CA -0.944 44.272 45.100 0.193 0.000 0.915 136 G HN 0.658 nan 8.290 nan 0.000 0.499 137 K N -0.035 120.470 120.400 0.175 0.000 2.172 137 K HA 0.592 4.912 4.320 -0.000 0.000 0.276 137 K C -1.363 175.343 176.600 0.178 0.000 1.013 137 K CA -0.213 56.205 56.287 0.218 0.000 0.913 137 K CB 1.371 33.944 32.500 0.122 0.000 1.055 137 K HN 0.433 nan 8.250 nan 0.000 0.461 138 Y N -0.152 120.272 120.300 0.207 0.000 2.485 138 Y HA 0.342 4.892 4.550 -0.000 0.000 0.345 138 Y C 0.761 176.802 175.900 0.236 0.000 0.998 138 Y CA -0.549 57.698 58.100 0.246 0.000 1.059 138 Y CB 2.181 40.885 38.460 0.406 0.000 1.234 138 Y HN 0.656 nan 8.280 nan 0.000 0.461 139 T N -1.595 113.087 114.554 0.212 0.000 2.841 139 T HA 0.670 5.020 4.350 -0.000 0.000 0.296 139 T C -1.813 172.715 174.700 -0.286 0.000 1.166 139 T CA -0.825 61.278 62.100 0.005 0.000 1.007 139 T CB 2.529 71.372 68.868 -0.041 0.000 1.253 139 T HN 0.439 nan 8.240 nan 0.000 0.511 140 D N -0.156 119.950 120.400 -0.489 0.000 2.738 140 D HA 0.501 5.141 4.640 -0.000 0.000 0.218 140 D C -0.703 175.358 176.300 -0.400 0.000 1.345 140 D CA -0.232 53.424 54.000 -0.574 0.000 0.943 140 D CB 1.573 41.714 40.800 -1.098 0.000 1.514 140 D HN 0.964 nan 8.370 nan 0.000 0.585 141 A N 3.086 125.757 122.820 -0.248 0.000 2.410 141 A HA 0.539 4.859 4.320 -0.000 0.000 0.292 141 A C -0.084 177.410 177.584 -0.150 0.000 1.232 141 A CA -0.227 51.710 52.037 -0.167 0.000 0.893 141 A CB 0.146 19.080 19.000 -0.111 0.000 1.131 141 A HN 0.382 nan 8.150 nan 0.000 0.530 142 V N 2.649 122.483 119.914 -0.133 0.000 2.713 142 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 142 V C 0.507 176.604 176.094 0.005 0.000 1.052 142 V CA -0.304 61.958 62.300 -0.064 0.000 0.967 142 V CB 1.918 33.708 31.823 -0.056 0.000 1.019 142 V HN 0.864 nan 8.190 nan 0.000 0.459 143 T N 2.535 117.111 114.554 0.037 0.000 2.916 143 T HA 0.532 4.882 4.350 -0.000 0.000 0.298 143 T C -1.175 173.536 174.700 0.019 0.000 1.031 143 T CA -0.327 61.787 62.100 0.024 0.000 0.993 143 T CB 1.866 70.727 68.868 -0.012 0.000 1.045 143 T HN 0.546 nan 8.240 nan 0.000 0.454 144 V N 3.486 123.371 119.914 -0.048 0.000 2.540 144 V HA 0.743 4.862 4.120 -0.000 0.000 0.302 144 V C -0.774 175.196 176.094 -0.207 0.000 1.035 144 V CA -0.179 61.964 62.300 -0.261 0.000 0.873 144 V CB 1.975 33.525 31.823 -0.455 0.000 0.992 144 V HN 0.982 nan 8.190 nan 0.000 0.428 145 T N 6.182 120.593 114.554 -0.237 0.000 2.792 145 T HA 0.573 4.922 4.350 -0.000 0.000 0.280 145 T C -0.637 173.959 174.700 -0.173 0.000 0.990 145 T CA -0.343 61.664 62.100 -0.153 0.000 0.960 145 T CB 1.423 70.224 68.868 -0.111 0.000 0.939 145 T HN 0.527 nan 8.240 nan 0.000 0.439 146 V N 3.337 123.182 119.914 -0.116 0.000 2.370 146 V HA 0.463 4.583 4.120 -0.000 0.000 0.283 146 V C 0.344 176.404 176.094 -0.056 0.000 1.023 146 V CA -0.650 61.594 62.300 -0.094 0.000 0.857 146 V CB 1.477 33.276 31.823 -0.040 0.000 0.985 146 V HN 0.941 nan 8.190 nan 0.000 0.443 147 S N 3.369 119.033 115.700 -0.059 0.000 2.730 147 S HA 0.407 4.877 4.470 -0.000 0.000 0.284 147 S C 0.611 175.198 174.600 -0.022 0.000 1.153 147 S CA -0.647 57.530 58.200 -0.039 0.000 0.995 147 S CB 0.501 63.675 63.200 -0.043 0.000 1.058 147 S HN 0.907 nan 8.310 nan 0.000 0.552 148 N N 0.810 119.501 118.700 -0.014 0.000 2.727 148 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 148 N C -0.539 174.976 175.510 0.008 0.000 1.048 148 N CA 0.675 53.723 53.050 -0.004 0.000 0.714 148 N CB -0.793 37.691 38.487 -0.006 0.000 0.959 148 N HN 0.481 nan 8.380 nan 0.000 0.544 149 Q N 0.000 119.806 119.800 0.010 0.000 2.315 149 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 149 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 149 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481