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 2vcl_1_A DATA FIRST_RESID 22 DATA SEQUENCE TIWQNYIDAL FETFPQLEIS EVWAKWDGGN XXXXXGDAKL TANIRTGEHF DATA SEQUENCE LKAREAHIVD PNSDIYNTIL YPKTGADLPC FGXDLXKFSD KKVIIVFDFQ DATA SEQUENCE HPREKYLFSV DGLPEDDGKY RFFEXGNHFS KNIFVRYCKP DEVDQYLDTF DATA SEQUENCE KLYLTKYKEX IDNNKPVGED TTVYSDFDTY XTELXXVRGY XKNKFGEGRS DATA SEQUENCE EAFVNDFLFS YK 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.638 174.700 -0.103 0.000 1.109 22 T CA 0.000 62.108 62.100 0.014 0.000 1.349 22 T CB 0.000 68.887 68.868 0.031 0.000 0.612 23 I N -0.076 120.332 120.570 -0.271 0.000 3.176 23 I HA 0.248 4.461 4.170 0.071 0.000 0.275 23 I C 0.989 176.776 176.117 -0.549 0.000 1.298 23 I CA 0.441 61.459 61.300 -0.469 0.000 1.445 23 I CB -0.182 37.412 38.000 -0.677 0.000 1.075 23 I HN 0.600 nan 8.210 nan 0.000 0.482 24 W N 0.786 122.047 121.300 -0.065 0.000 3.316 24 W HA 0.204 4.897 4.660 0.055 0.000 0.327 24 W C 2.245 178.690 176.519 -0.123 0.000 1.232 24 W CA -0.610 56.651 57.345 -0.140 0.000 1.805 24 W CB 0.039 29.331 29.460 -0.281 0.000 1.090 24 W HN 0.137 nan 8.180 nan 0.000 0.654 25 Q N 1.372 121.202 119.800 0.050 0.000 2.152 25 Q HA -0.208 4.175 4.340 0.071 0.000 0.206 25 Q C 1.711 177.739 176.000 0.046 0.000 0.985 25 Q CA 1.790 57.603 55.803 0.016 0.000 0.863 25 Q CB -0.405 28.331 28.738 -0.004 0.000 0.904 25 Q HN 0.205 nan 8.270 nan 0.000 0.422 26 N N -1.191 117.554 118.700 0.076 0.000 2.270 26 N HA -0.122 4.660 4.740 0.071 0.000 0.181 26 N C 1.451 176.966 175.510 0.009 0.000 1.016 26 N CA 1.014 54.082 53.050 0.030 0.000 0.870 26 N CB -0.284 38.197 38.487 -0.010 0.000 0.979 26 N HN 0.405 nan 8.380 nan 0.000 0.431 27 Y N 1.491 121.747 120.300 -0.074 0.000 2.163 27 Y HA -0.001 4.596 4.550 0.077 0.000 0.288 27 Y C 2.373 178.202 175.900 -0.118 0.000 1.136 27 Y CA 0.764 58.736 58.100 -0.213 0.000 1.147 27 Y CB -0.221 37.949 38.460 -0.484 0.000 0.987 27 Y HN -0.040 nan 8.280 nan 0.000 0.509 28 I N -0.230 120.324 120.570 -0.028 0.000 2.179 28 I HA -0.299 3.913 4.170 0.071 0.000 0.242 28 I C 1.760 177.919 176.117 0.070 0.000 1.088 28 I CA 1.354 62.601 61.300 -0.089 0.000 1.357 28 I CB -0.380 37.529 38.000 -0.151 0.000 1.051 28 I HN 0.200 nan 8.210 nan 0.000 0.409 29 D N 1.191 121.643 120.400 0.085 0.000 2.123 29 D HA -0.166 4.517 4.640 0.071 0.000 0.196 29 D C 2.253 178.599 176.300 0.077 0.000 0.992 29 D CA 1.624 55.689 54.000 0.108 0.000 0.833 29 D CB -0.207 40.630 40.800 0.062 0.000 0.954 29 D HN 0.360 nan 8.370 nan 0.000 0.455 30 A N 0.657 123.510 122.820 0.056 0.000 1.898 30 A HA -0.127 4.236 4.320 0.071 0.000 0.216 30 A C 2.152 179.730 177.584 -0.009 0.000 1.181 30 A CA 0.989 53.046 52.037 0.033 0.000 0.620 30 A CB -0.709 18.338 19.000 0.078 0.000 0.819 30 A HN 0.248 nan 8.150 nan 0.000 0.442 31 L N -1.379 119.838 121.223 -0.010 0.000 2.012 31 L HA -0.088 4.295 4.340 0.071 0.000 0.210 31 L C 1.858 178.565 176.870 -0.271 0.000 1.073 31 L CA 2.073 56.793 54.840 -0.200 0.000 0.748 31 L CB -0.685 41.131 42.059 -0.404 0.000 0.891 31 L HN 0.333 nan 8.230 nan 0.000 0.431 32 F N -0.411 119.626 119.950 0.145 0.000 2.789 32 F HA 0.104 4.673 4.527 0.068 0.000 0.300 32 F C 2.266 178.099 175.800 0.055 0.000 1.132 32 F CA 0.308 58.376 58.000 0.114 0.000 1.404 32 F CB -0.587 38.473 39.000 0.099 0.000 1.114 32 F HN 0.189 nan 8.300 nan 0.000 0.584 33 E N -0.204 120.070 120.200 0.123 0.000 2.107 33 E HA -0.114 4.279 4.350 0.071 0.000 0.191 33 E C 1.991 178.559 176.600 -0.054 0.000 0.982 33 E CA 1.625 58.047 56.400 0.038 0.000 0.809 33 E CB -0.153 29.548 29.700 0.002 0.000 0.756 33 E HN 0.234 nan 8.360 nan 0.000 0.459 34 T N 0.249 114.707 114.554 -0.160 0.000 2.857 34 T HA -0.052 4.340 4.350 0.071 0.000 0.266 34 T C 0.253 174.596 174.700 -0.594 0.000 1.048 34 T CA 0.880 62.714 62.100 -0.442 0.000 1.139 34 T CB -0.016 68.466 68.868 -0.644 0.000 0.874 34 T HN -0.011 nan 8.240 nan 0.000 0.455 35 F N 1.598 121.591 119.950 0.073 0.000 2.449 35 F HA 0.343 4.912 4.527 0.070 0.000 0.329 35 F C -1.869 174.053 175.800 0.202 0.000 1.245 35 F CA -2.847 55.236 58.000 0.138 0.000 1.193 35 F CB 1.362 40.411 39.000 0.082 0.000 1.425 35 F HN -0.023 nan 8.300 nan 0.000 0.544 36 P HA -0.180 nan 4.420 nan 0.000 0.230 36 P C 1.236 178.640 177.300 0.173 0.000 1.158 36 P CA 0.987 64.208 63.100 0.200 0.000 0.769 36 P CB 0.229 31.997 31.700 0.115 0.000 0.807 37 Q N 0.039 119.965 119.800 0.209 0.000 2.369 37 Q HA -0.048 4.335 4.340 0.071 0.000 0.206 37 Q C 0.744 176.826 176.000 0.137 0.000 0.963 37 Q CA 0.629 56.528 55.803 0.159 0.000 0.894 37 Q CB -0.798 28.048 28.738 0.180 0.000 0.965 37 Q HN 0.330 nan 8.270 nan 0.000 0.475 38 L N 3.015 124.341 121.223 0.172 0.000 2.401 38 L HA 0.232 4.615 4.340 0.071 0.000 0.283 38 L C -0.036 176.811 176.870 -0.039 0.000 1.151 38 L CA 0.002 54.898 54.840 0.094 0.000 0.942 38 L CB 0.340 42.503 42.059 0.172 0.000 1.283 38 L HN 0.090 nan 8.230 nan 0.000 0.442 39 E N 2.949 123.127 120.200 -0.036 0.000 2.214 39 E HA 0.410 4.803 4.350 0.071 0.000 0.274 39 E C -0.352 176.205 176.600 -0.072 0.000 0.977 39 E CA -0.954 55.397 56.400 -0.082 0.000 0.827 39 E CB 2.435 32.115 29.700 -0.034 0.000 1.130 39 E HN 0.399 nan 8.360 nan 0.000 0.394 40 I N 2.438 122.952 120.570 -0.092 0.000 2.662 40 I HA -0.132 4.081 4.170 0.071 0.000 0.285 40 I C 1.384 177.494 176.117 -0.011 0.000 1.161 40 I CA 0.578 61.849 61.300 -0.048 0.000 1.415 40 I CB 0.428 38.400 38.000 -0.048 0.000 1.385 40 I HN 0.569 nan 8.210 nan 0.000 0.552 41 S N 3.820 119.527 115.700 0.012 0.000 2.497 41 S HA 0.163 4.675 4.470 0.071 0.000 0.218 41 S C 0.386 175.010 174.600 0.041 0.000 1.023 41 S CA -0.292 57.923 58.200 0.025 0.000 0.913 41 S CB 0.342 63.561 63.200 0.031 0.000 0.800 41 S HN 0.738 nan 8.310 nan 0.000 0.505 42 E N 0.585 120.821 120.200 0.061 0.000 2.321 42 E HA 0.423 4.815 4.350 0.071 0.000 0.281 42 E C -1.869 174.787 176.600 0.093 0.000 0.910 42 E CA -0.684 55.765 56.400 0.083 0.000 0.770 42 E CB 2.346 32.130 29.700 0.140 0.000 1.225 42 E HN 0.065 nan 8.360 nan 0.000 0.417 43 V N 5.823 125.768 119.914 0.052 0.000 2.338 43 V HA 0.044 4.206 4.120 0.071 0.000 0.255 43 V C 0.625 176.733 176.094 0.022 0.000 1.082 43 V CA -0.171 62.148 62.300 0.032 0.000 0.951 43 V CB 0.025 31.844 31.823 -0.007 0.000 1.102 43 V HN 0.831 nan 8.190 nan 0.000 0.489 44 W N 4.793 126.007 121.300 -0.143 0.000 2.388 44 W HA 0.231 4.930 4.660 0.066 0.000 0.294 44 W C 0.861 177.211 176.519 -0.282 0.000 1.212 44 W CA 1.092 58.333 57.345 -0.174 0.000 1.271 44 W CB 0.372 29.737 29.460 -0.160 0.000 1.126 44 W HN 0.565 nan 8.180 nan 0.000 0.535 45 A N 0.595 123.257 122.820 -0.265 0.000 2.547 45 A HA 0.572 4.934 4.320 0.071 0.000 0.297 45 A C -1.436 175.885 177.584 -0.439 0.000 1.056 45 A CA -0.886 50.818 52.037 -0.556 0.000 0.688 45 A CB 1.354 19.694 19.000 -1.100 0.000 1.282 45 A HN -0.103 nan 8.150 nan 0.000 0.400 46 K N 1.694 121.917 120.400 -0.296 0.000 2.502 46 K HA 0.454 4.817 4.320 0.071 0.000 0.254 46 K C -1.879 174.780 176.600 0.098 0.000 0.947 46 K CA -0.090 56.126 56.287 -0.118 0.000 0.834 46 K CB 1.533 34.023 32.500 -0.017 0.000 1.112 46 K HN 0.659 nan 8.250 nan 0.000 0.427 47 W N 1.269 122.553 121.300 -0.028 0.000 2.819 47 W HA 0.328 5.023 4.660 0.059 0.000 0.337 47 W C -0.268 176.359 176.519 0.179 0.000 1.077 47 W CA -0.853 56.516 57.345 0.039 0.000 1.226 47 W CB 1.414 30.856 29.460 -0.030 0.000 1.419 47 W HN 0.390 nan 8.180 nan 0.000 0.502 48 D N 0.277 120.910 120.400 0.390 0.000 2.193 48 D HA 0.681 5.364 4.640 0.071 0.000 0.249 48 D C 0.451 176.852 176.300 0.168 0.000 1.034 48 D CA 0.106 54.260 54.000 0.256 0.000 0.902 48 D CB 2.077 42.936 40.800 0.100 0.000 1.182 48 D HN 0.444 nan 8.370 nan 0.000 0.436 49 G N -1.157 107.558 108.800 -0.140 0.000 2.815 49 G HA2 0.651 4.653 3.960 0.071 0.000 0.305 49 G HA3 0.651 4.653 3.960 0.071 0.000 0.305 49 G C 0.104 174.739 174.900 -0.442 0.000 1.277 49 G CA 0.123 44.873 45.100 -0.583 0.000 0.795 49 G HN 0.775 nan 8.290 nan 0.000 0.528 50 G N -0.304 108.193 108.800 -0.505 0.000 2.539 50 G HA2 -0.192 3.811 3.960 0.071 0.000 0.256 50 G HA3 -0.192 3.811 3.960 0.071 0.000 0.256 50 G C 0.117 174.895 174.900 -0.203 0.000 1.233 50 G CA 0.216 45.118 45.100 -0.329 0.000 0.936 50 G HN 0.985 nan 8.290 nan 0.000 0.571 58 D N -0.336 120.033 120.400 -0.051 0.000 2.349 58 D HA 0.355 5.038 4.640 0.071 0.000 0.224 58 D C 1.075 177.364 176.300 -0.019 0.000 1.029 58 D CA 0.667 54.651 54.000 -0.027 0.000 0.879 58 D CB 0.465 41.248 40.800 -0.029 0.000 0.906 58 D HN 0.692 nan 8.370 nan 0.000 0.528 59 A N 0.243 123.030 122.820 -0.055 0.000 2.304 59 A HA 0.600 4.962 4.320 0.071 0.000 0.323 59 A C -0.201 177.457 177.584 0.125 0.000 1.195 59 A CA -0.761 51.270 52.037 -0.009 0.000 0.826 59 A CB 1.206 20.093 19.000 -0.189 0.000 1.184 59 A HN -0.056 nan 8.150 nan 0.000 0.496 60 K N 1.979 122.502 120.400 0.204 0.000 2.397 60 K HA 0.510 4.873 4.320 0.071 0.000 0.253 60 K C -1.598 175.133 176.600 0.217 0.000 0.932 60 K CA -0.315 56.109 56.287 0.227 0.000 0.795 60 K CB 2.322 34.913 32.500 0.151 0.000 1.159 60 K HN 0.704 nan 8.250 nan 0.000 0.424 61 L N 1.148 122.475 121.223 0.173 0.000 2.365 61 L HA 0.542 4.924 4.340 0.071 0.000 0.273 61 L C -0.977 175.820 176.870 -0.121 0.000 1.000 61 L CA -0.170 54.619 54.840 -0.085 0.000 0.819 61 L CB 2.039 43.816 42.059 -0.471 0.000 1.284 61 L HN 0.482 nan 8.230 nan 0.000 0.418 62 T N 4.017 118.518 114.554 -0.088 0.000 2.812 62 T HA 0.758 5.151 4.350 0.071 0.000 0.282 62 T C -0.763 173.854 174.700 -0.139 0.000 0.990 62 T CA -0.440 61.617 62.100 -0.072 0.000 0.960 62 T CB 1.615 70.532 68.868 0.083 0.000 0.948 62 T HN 0.706 nan 8.240 nan 0.000 0.438 63 A N 4.037 126.697 122.820 -0.267 0.000 2.332 63 A HA 0.753 5.115 4.320 0.071 0.000 0.300 63 A C -0.580 176.881 177.584 -0.205 0.000 1.153 63 A CA -0.874 50.865 52.037 -0.496 0.000 0.764 63 A CB 0.634 18.927 19.000 -1.179 0.000 1.174 63 A HN 0.677 nan 8.150 nan 0.000 0.467 64 N N 1.433 120.180 118.700 0.079 0.000 2.319 64 N HA 0.589 5.372 4.740 0.071 0.000 0.305 64 N C -1.034 174.650 175.510 0.290 0.000 1.103 64 N CA -0.311 52.839 53.050 0.167 0.000 0.815 64 N CB 1.877 40.426 38.487 0.104 0.000 1.288 64 N HN 0.579 nan 8.380 nan 0.000 0.493 65 I N 1.566 122.265 120.570 0.214 0.000 2.377 65 I HA 0.383 4.596 4.170 0.071 0.000 0.293 65 I C 0.318 176.463 176.117 0.046 0.000 0.987 65 I CA -0.538 60.820 61.300 0.096 0.000 1.185 65 I CB 1.235 39.282 38.000 0.080 0.000 1.341 65 I HN 0.164 nan 8.210 nan 0.000 0.455 66 R N 3.450 123.959 120.500 0.014 0.000 2.711 66 R HA 0.707 5.090 4.340 0.071 0.000 0.284 66 R C -0.666 175.644 176.300 0.016 0.000 0.968 66 R CA -0.703 55.399 56.100 0.003 0.000 0.924 66 R CB 2.428 32.724 30.300 -0.007 0.000 1.162 66 R HN 0.722 nan 8.270 nan 0.000 0.465 67 T N -1.599 112.973 114.554 0.029 0.000 2.901 67 T HA 0.906 5.299 4.350 0.071 0.000 0.293 67 T C -0.019 174.730 174.700 0.081 0.000 1.084 67 T CA -0.721 61.418 62.100 0.065 0.000 1.008 67 T CB 2.457 71.361 68.868 0.059 0.000 1.170 67 T HN 0.798 nan 8.240 nan 0.000 0.509 68 G N -0.122 108.755 108.800 0.128 0.000 2.321 68 G HA2 0.364 4.366 3.960 0.071 0.000 0.298 68 G HA3 0.364 4.366 3.960 0.071 0.000 0.298 68 G C -1.332 173.661 174.900 0.156 0.000 1.385 68 G CA -0.913 44.263 45.100 0.127 0.000 0.856 68 G HN 1.006 nan 8.290 nan 0.000 0.584 69 E N -0.291 119.937 120.200 0.047 0.000 2.608 69 E HA 0.169 4.562 4.350 0.071 0.000 0.259 69 E C 0.800 177.304 176.600 -0.161 0.000 0.951 69 E CA 1.214 57.514 56.400 -0.166 0.000 0.945 69 E CB -0.101 29.393 29.700 -0.342 0.000 0.916 69 E HN 0.788 nan 8.360 nan 0.000 0.477 70 H N 0.404 119.448 119.070 -0.043 0.000 3.863 70 H HA -0.195 4.403 4.556 0.071 0.000 0.160 70 H C -0.783 174.202 175.328 -0.572 0.000 0.870 70 H CA 0.832 56.694 56.048 -0.309 0.000 1.247 70 H CB -1.287 28.213 29.762 -0.437 0.000 0.921 70 H HN 0.321 nan 8.280 nan 0.000 0.421 71 F N -0.110 119.885 119.950 0.074 0.000 2.522 71 F HA 0.353 4.924 4.527 0.073 0.000 0.324 71 F C 1.100 176.934 175.800 0.056 0.000 1.077 71 F CA -0.812 57.220 58.000 0.053 0.000 0.944 71 F CB 1.221 40.235 39.000 0.024 0.000 1.175 71 F HN -0.147 nan 8.300 nan 0.000 0.468 72 L N 1.212 122.587 121.223 0.254 0.000 2.044 72 L HA 0.014 4.396 4.340 0.071 0.000 0.205 72 L C 0.333 177.308 176.870 0.174 0.000 1.075 72 L CA 1.212 56.162 54.840 0.182 0.000 0.747 72 L CB -0.101 42.061 42.059 0.172 0.000 0.903 72 L HN 0.647 nan 8.230 nan 0.000 0.435 73 K N -1.684 118.836 120.400 0.199 0.000 2.642 73 K HA 0.632 4.994 4.320 0.071 0.000 0.290 73 K C -1.647 174.998 176.600 0.075 0.000 1.006 73 K CA -0.799 55.539 56.287 0.084 0.000 0.869 73 K CB 1.612 34.076 32.500 -0.060 0.000 1.499 73 K HN -0.186 nan 8.250 nan 0.000 0.403 74 A N 1.633 124.441 122.820 -0.021 0.000 2.331 74 A HA 0.716 5.079 4.320 0.071 0.000 0.320 74 A C -1.025 176.511 177.584 -0.080 0.000 1.138 74 A CA -0.933 51.075 52.037 -0.050 0.000 0.790 74 A CB 0.815 19.776 19.000 -0.065 0.000 1.206 74 A HN 0.770 nan 8.150 nan 0.000 0.470 75 R N 1.565 121.967 120.500 -0.163 0.000 2.393 75 R HA 0.665 5.048 4.340 0.071 0.000 0.315 75 R C -0.743 175.426 176.300 -0.219 0.000 0.952 75 R CA -0.418 55.481 56.100 -0.336 0.000 0.842 75 R CB 1.350 31.133 30.300 -0.860 0.000 1.163 75 R HN 0.615 nan 8.270 nan 0.000 0.450 76 E N 2.840 123.060 120.200 0.032 0.000 2.191 76 E HA 0.563 4.956 4.350 0.071 0.000 0.263 76 E C -1.341 175.331 176.600 0.121 0.000 0.881 76 E CA -1.017 55.372 56.400 -0.018 0.000 0.757 76 E CB 1.638 31.393 29.700 0.091 0.000 1.147 76 E HN 0.822 nan 8.360 nan 0.000 0.414 77 A N 5.100 127.914 122.820 -0.011 0.000 2.303 77 A HA 0.375 4.737 4.320 0.071 0.000 0.320 77 A C -1.326 176.291 177.584 0.055 0.000 1.192 77 A CA -0.595 51.506 52.037 0.107 0.000 0.821 77 A CB 0.837 20.012 19.000 0.291 0.000 1.188 77 A HN 0.771 nan 8.150 nan 0.000 0.492 78 H N 2.721 121.812 119.070 0.035 0.000 2.589 78 H HA 0.699 5.305 4.556 0.084 0.000 0.351 78 H C -1.735 173.655 175.328 0.103 0.000 1.074 78 H CA -0.525 55.601 56.048 0.130 0.000 1.203 78 H CB 1.139 31.047 29.762 0.242 0.000 1.558 78 H HN 0.581 nan 8.280 nan 0.000 0.522 79 I N 5.233 125.519 120.570 -0.473 0.000 2.569 79 I HA 0.296 4.508 4.170 0.071 0.000 0.290 79 I C -0.920 175.025 176.117 -0.287 0.000 1.088 79 I CA -0.877 60.285 61.300 -0.230 0.000 1.047 79 I CB 2.273 40.340 38.000 0.111 0.000 1.237 79 I HN 0.214 nan 8.210 nan 0.000 0.421 80 V N 4.244 124.100 119.914 -0.097 0.000 2.789 80 V HA 0.637 4.800 4.120 0.071 0.000 0.311 80 V C -1.032 175.133 176.094 0.118 0.000 1.073 80 V CA -0.427 61.892 62.300 0.031 0.000 0.921 80 V CB 2.246 34.125 31.823 0.093 0.000 1.009 80 V HN 0.907 nan 8.190 nan 0.000 0.426 81 D N 3.900 124.378 120.400 0.129 0.000 2.664 81 D HA 0.455 5.137 4.640 0.071 0.000 0.292 81 D C -2.596 173.749 176.300 0.075 0.000 1.214 81 D CA -1.599 52.453 54.000 0.087 0.000 0.932 81 D CB 1.640 42.474 40.800 0.056 0.000 1.420 81 D HN 0.195 nan 8.370 nan 0.000 0.471 82 P HA 0.025 nan 4.420 nan 0.000 0.221 82 P C 0.033 177.359 177.300 0.042 0.000 1.145 82 P CA 1.405 64.526 63.100 0.036 0.000 0.795 82 P CB 0.043 31.754 31.700 0.019 0.000 0.775 83 N N -2.101 116.638 118.700 0.065 0.000 2.194 83 N HA 0.095 4.878 4.740 0.071 0.000 0.231 83 N C -0.574 175.002 175.510 0.109 0.000 1.247 83 N CA -0.155 52.936 53.050 0.068 0.000 0.884 83 N CB 0.604 39.131 38.487 0.067 0.000 1.146 83 N HN 0.035 nan 8.380 nan 0.000 0.516 84 S N -0.728 115.061 115.700 0.148 0.000 2.579 84 S HA 0.569 5.081 4.470 0.071 0.000 0.272 84 S C -2.018 172.691 174.600 0.183 0.000 1.141 84 S CA -0.845 57.477 58.200 0.203 0.000 0.843 84 S CB 2.940 66.365 63.200 0.376 0.000 1.122 84 S HN -0.068 nan 8.310 nan 0.000 0.468 85 D N 0.868 121.394 120.400 0.210 0.000 2.452 85 D HA 0.398 5.080 4.640 0.071 0.000 0.226 85 D C -1.489 175.080 176.300 0.448 0.000 1.366 85 D CA -0.136 54.036 54.000 0.287 0.000 0.986 85 D CB 0.816 41.765 40.800 0.248 0.000 1.420 85 D HN 0.691 nan 8.370 nan 0.000 0.583 86 I N 3.477 124.191 120.570 0.239 0.000 2.418 86 I HA 0.316 4.529 4.170 0.071 0.000 0.287 86 I C -1.223 174.984 176.117 0.150 0.000 1.008 86 I CA -1.092 60.273 61.300 0.109 0.000 1.104 86 I CB 2.012 39.948 38.000 -0.107 0.000 1.264 86 I HN 0.289 nan 8.210 nan 0.000 0.438 87 Y N 7.318 127.501 120.300 -0.195 0.000 2.338 87 Y HA 0.440 5.029 4.550 0.065 0.000 0.328 87 Y C -0.805 174.952 175.900 -0.239 0.000 0.965 87 Y CA -0.638 57.373 58.100 -0.148 0.000 1.208 87 Y CB 0.995 39.283 38.460 -0.288 0.000 1.132 87 Y HN 0.512 nan 8.280 nan 0.000 0.469 88 N N 4.717 123.154 118.700 -0.437 0.000 2.491 88 N HA 0.402 5.185 4.740 0.071 0.000 0.274 88 N C -1.772 173.471 175.510 -0.444 0.000 1.023 88 N CA -0.059 52.786 53.050 -0.342 0.000 0.902 88 N CB 1.624 40.008 38.487 -0.171 0.000 1.267 88 N HN 0.665 nan 8.380 nan 0.000 0.503 89 T N 4.005 118.306 114.554 -0.422 0.000 2.916 89 T HA 0.547 4.940 4.350 0.071 0.000 0.298 89 T C -0.261 174.278 174.700 -0.268 0.000 1.031 89 T CA -0.393 61.486 62.100 -0.369 0.000 0.993 89 T CB 1.114 69.733 68.868 -0.415 0.000 1.045 89 T HN 0.327 nan 8.240 nan 0.000 0.454 90 I N 3.115 123.538 120.570 -0.245 0.000 2.498 90 I HA 0.407 4.620 4.170 0.071 0.000 0.290 90 I C -1.209 174.773 176.117 -0.224 0.000 1.032 90 I CA -1.072 60.057 61.300 -0.284 0.000 1.073 90 I CB 1.985 39.783 38.000 -0.335 0.000 1.251 90 I HN 0.292 nan 8.210 nan 0.000 0.426 91 L N 6.737 127.815 121.223 -0.240 0.000 2.264 91 L HA 0.320 4.702 4.340 0.071 0.000 0.289 91 L C -0.901 175.916 176.870 -0.089 0.000 1.044 91 L CA -0.080 54.682 54.840 -0.130 0.000 0.807 91 L CB 0.199 42.179 42.059 -0.132 0.000 1.192 91 L HN 0.312 nan 8.230 nan 0.000 0.425 92 Y N 5.317 125.619 120.300 0.003 0.000 2.417 92 Y HA 0.387 4.978 4.550 0.069 0.000 0.336 92 Y C -1.914 174.078 175.900 0.154 0.000 0.961 92 Y CA -2.188 55.826 58.100 -0.144 0.000 1.215 92 Y CB 0.937 39.199 38.460 -0.330 0.000 1.120 92 Y HN 0.471 nan 8.280 nan 0.000 0.499 93 P HA 0.094 nan 4.420 nan 0.000 0.274 93 P C -0.584 176.779 177.300 0.105 0.000 1.246 93 P CA -0.562 62.557 63.100 0.031 0.000 0.795 93 P CB 1.328 32.959 31.700 -0.113 0.000 1.006 94 K N 0.021 120.402 120.400 -0.031 0.000 2.344 94 K HA 0.163 4.526 4.320 0.071 0.000 0.260 94 K C 0.931 177.537 176.600 0.010 0.000 0.988 94 K CA 0.373 56.672 56.287 0.019 0.000 0.909 94 K CB -0.052 32.435 32.500 -0.022 0.000 0.968 94 K HN 0.561 nan 8.250 nan 0.000 0.505 95 T N -2.659 111.893 114.554 -0.004 0.000 2.936 95 T HA 0.540 4.933 4.350 0.071 0.000 0.282 95 T C 0.972 175.626 174.700 -0.077 0.000 1.003 95 T CA -0.093 61.971 62.100 -0.060 0.000 1.005 95 T CB 1.643 70.444 68.868 -0.112 0.000 1.097 95 T HN 0.777 nan 8.240 nan 0.000 0.532 96 G N -0.298 108.443 108.800 -0.098 0.000 2.195 96 G HA2 -0.055 3.948 3.960 0.071 0.000 0.224 96 G HA3 -0.055 3.948 3.960 0.071 0.000 0.224 96 G C 0.696 175.550 174.900 -0.076 0.000 0.990 96 G CA 0.079 45.130 45.100 -0.083 0.000 0.639 96 G HN 1.495 nan 8.290 nan 0.000 0.514 97 A N -0.091 122.680 122.820 -0.082 0.000 2.390 97 A HA 0.551 4.914 4.320 0.071 0.000 0.232 97 A C 1.128 178.675 177.584 -0.062 0.000 1.233 97 A CA 1.576 53.569 52.037 -0.073 0.000 0.907 97 A CB 0.049 18.996 19.000 -0.088 0.000 0.967 97 A HN 1.117 nan 8.150 nan 0.000 0.512 98 D N -1.060 119.292 120.400 -0.080 0.000 2.911 98 D HA -0.143 4.539 4.640 0.071 0.000 0.227 98 D C -0.241 176.039 176.300 -0.034 0.000 1.164 98 D CA 0.667 54.635 54.000 -0.053 0.000 0.782 98 D CB -1.748 39.038 40.800 -0.025 0.000 1.094 98 D HN 0.483 nan 8.370 nan 0.000 0.425 99 L N 0.227 121.380 121.223 -0.117 0.000 2.436 99 L HA 0.399 4.782 4.340 0.071 0.000 0.265 99 L C -1.407 175.290 176.870 -0.288 0.000 1.168 99 L CA -1.353 53.411 54.840 -0.127 0.000 0.815 99 L CB 0.446 42.459 42.059 -0.077 0.000 1.109 99 L HN -0.028 nan 8.230 nan 0.000 0.462 100 P HA 0.144 nan 4.420 nan 0.000 0.278 100 P C -0.813 176.459 177.300 -0.047 0.000 1.258 100 P CA -0.689 62.229 63.100 -0.304 0.000 0.811 100 P CB 0.906 32.444 31.700 -0.269 0.000 1.063 101 C N 0.870 120.010 119.300 -0.266 0.000 2.649 101 C HA 0.314 4.816 4.460 0.071 0.000 0.377 101 C C 0.567 175.350 174.990 -0.346 0.000 1.321 101 C CA 0.095 58.913 59.018 -0.332 0.000 2.368 101 C CB -1.116 26.158 27.740 -0.777 0.000 2.597 101 C HN 0.509 nan 8.230 nan 0.000 0.678 102 F N 0.922 120.478 119.950 -0.657 0.000 2.449 102 F HA 0.633 5.204 4.527 0.072 0.000 0.342 102 F C 0.344 175.857 175.800 -0.478 0.000 1.127 102 F CA -0.189 57.326 58.000 -0.808 0.000 0.975 102 F CB 0.622 38.838 39.000 -1.306 0.000 1.146 102 F HN 0.662 nan 8.300 nan 0.000 0.444 109 F N 0.893 120.907 119.950 0.108 0.000 2.706 109 F HA 0.397 4.956 4.527 0.054 0.000 0.308 109 F C 0.216 176.096 175.800 0.134 0.000 1.095 109 F CA 0.015 58.081 58.000 0.110 0.000 1.244 109 F CB 0.629 39.682 39.000 0.089 0.000 1.063 109 F HN 0.328 nan 8.300 nan 0.000 0.582 110 S N -0.958 114.631 115.700 -0.185 0.000 2.656 110 S HA 0.247 4.760 4.470 0.071 0.000 0.273 110 S C -0.006 174.529 174.600 -0.109 0.000 1.168 110 S CA -0.213 57.942 58.200 -0.074 0.000 0.817 110 S CB 0.997 64.153 63.200 -0.073 0.000 1.146 110 S HN 0.028 nan 8.310 nan 0.000 0.475 111 D N 0.380 120.751 120.400 -0.048 0.000 2.182 111 D HA -0.041 4.642 4.640 0.071 0.000 0.201 111 D C 1.093 177.348 176.300 -0.075 0.000 0.986 111 D CA 1.418 55.391 54.000 -0.045 0.000 0.847 111 D CB 0.137 40.926 40.800 -0.019 0.000 0.942 111 D HN 0.394 nan 8.370 nan 0.000 0.467 112 K N -0.448 119.892 120.400 -0.099 0.000 2.413 112 K HA 0.224 4.586 4.320 0.071 0.000 0.204 112 K C -0.161 176.356 176.600 -0.139 0.000 1.041 112 K CA -0.038 56.193 56.287 -0.093 0.000 1.082 112 K CB 1.271 33.741 32.500 -0.050 0.000 0.871 112 K HN 0.128 nan 8.250 nan 0.000 0.535 113 K N 0.894 121.120 120.400 -0.291 0.000 2.464 113 K HA 0.501 4.864 4.320 0.071 0.000 0.253 113 K C -0.984 175.262 176.600 -0.590 0.000 0.933 113 K CA -0.770 55.258 56.287 -0.431 0.000 0.801 113 K CB 2.972 35.063 32.500 -0.682 0.000 1.271 113 K HN -0.294 nan 8.250 nan 0.000 0.430 114 V N 3.288 123.071 119.914 -0.219 0.000 2.841 114 V HA 0.491 4.653 4.120 0.071 0.000 0.310 114 V C -0.715 175.451 176.094 0.120 0.000 1.090 114 V CA -0.966 61.339 62.300 0.009 0.000 0.930 114 V CB 2.385 34.270 31.823 0.103 0.000 1.014 114 V HN 0.733 nan 8.190 nan 0.000 0.425 115 I N 4.571 125.219 120.570 0.130 0.000 2.474 115 I HA 0.610 4.822 4.170 0.071 0.000 0.294 115 I C -1.183 174.826 176.117 -0.179 0.000 1.005 115 I CA -0.716 60.396 61.300 -0.313 0.000 1.113 115 I CB 1.485 39.117 38.000 -0.614 0.000 1.289 115 I HN 0.569 nan 8.210 nan 0.000 0.436 116 I N 7.555 127.973 120.570 -0.254 0.000 2.406 116 I HA 0.424 4.636 4.170 0.071 0.000 0.290 116 I C -1.001 174.967 176.117 -0.248 0.000 0.999 116 I CA -0.695 60.495 61.300 -0.183 0.000 1.124 116 I CB 1.877 39.863 38.000 -0.023 0.000 1.289 116 I HN 0.211 nan 8.210 nan 0.000 0.441 117 V N 7.214 127.017 119.914 -0.186 0.000 2.577 117 V HA 0.563 4.725 4.120 0.071 0.000 0.303 117 V C -0.785 175.261 176.094 -0.080 0.000 1.042 117 V CA -0.647 61.536 62.300 -0.196 0.000 0.872 117 V CB 1.508 33.247 31.823 -0.140 0.000 0.998 117 V HN 0.584 nan 8.190 nan 0.000 0.423 118 F N 1.410 121.312 119.950 -0.079 0.000 2.631 118 F HA 0.993 5.561 4.527 0.068 0.000 0.308 118 F C -0.969 174.742 175.800 -0.148 0.000 1.097 118 F CA -0.847 57.019 58.000 -0.224 0.000 0.952 118 F CB 2.016 40.899 39.000 -0.195 0.000 1.307 118 F HN 0.441 nan 8.300 nan 0.000 0.450 119 D N 0.165 120.496 120.400 -0.115 0.000 2.710 119 D HA 0.389 5.072 4.640 0.071 0.000 0.276 119 D C -1.922 174.281 176.300 -0.161 0.000 1.267 119 D CA -0.688 53.363 54.000 0.084 0.000 0.772 119 D CB 1.787 42.693 40.800 0.177 0.000 1.299 119 D HN 0.403 nan 8.370 nan 0.000 0.421 120 F N 1.488 121.619 119.950 0.302 0.000 2.421 120 F HA 0.333 4.904 4.527 0.073 0.000 0.358 120 F C 0.725 176.552 175.800 0.045 0.000 1.115 120 F CA -0.095 58.031 58.000 0.210 0.000 1.160 120 F CB 0.939 40.209 39.000 0.450 0.000 1.123 120 F HN -0.064 nan 8.300 nan 0.000 0.508 121 Q N 3.420 123.179 119.800 -0.069 0.000 2.425 121 Q HA 0.146 4.528 4.340 0.071 0.000 0.254 121 Q C -0.438 175.378 176.000 -0.307 0.000 1.032 121 Q CA -0.532 55.126 55.803 -0.242 0.000 0.798 121 Q CB 1.296 29.773 28.738 -0.434 0.000 1.210 121 Q HN 0.553 nan 8.270 nan 0.000 0.491 122 H N 4.646 123.625 119.070 -0.152 0.000 2.732 122 H HA 0.058 4.657 4.556 0.071 0.000 0.351 122 H C -1.574 173.736 175.328 -0.030 0.000 1.090 122 H CA -1.441 54.537 56.048 -0.117 0.000 1.431 122 H CB 1.383 31.174 29.762 0.049 0.000 1.447 122 H HN 0.423 nan 8.280 nan 0.000 0.582 123 P HA -0.053 nan 4.420 nan 0.000 0.223 123 P C 0.120 177.594 177.300 0.291 0.000 1.151 123 P CA 0.831 63.927 63.100 -0.008 0.000 0.787 123 P CB 0.469 32.030 31.700 -0.231 0.000 0.788 124 R N 1.446 122.189 120.500 0.406 0.000 2.389 124 R HA 0.164 4.547 4.340 0.071 0.000 0.295 124 R C 0.689 177.076 176.300 0.145 0.000 1.075 124 R CA -0.295 55.957 56.100 0.254 0.000 1.005 124 R CB 0.499 30.872 30.300 0.122 0.000 0.987 124 R HN 0.196 nan 8.270 nan 0.000 0.452 125 E N 3.165 123.423 120.200 0.097 0.000 2.414 125 E HA -0.124 4.268 4.350 0.071 0.000 0.263 125 E C -0.195 176.361 176.600 -0.074 0.000 1.000 125 E CA 0.013 56.355 56.400 -0.096 0.000 0.914 125 E CB 0.402 30.141 29.700 0.065 0.000 0.948 125 E HN 0.350 nan 8.360 nan 0.000 0.444 126 K N 1.722 122.027 120.400 -0.157 0.000 3.274 126 K HA -0.279 4.083 4.320 0.071 0.000 0.300 126 K C -0.913 175.697 176.600 0.016 0.000 1.230 126 K CA 0.909 57.165 56.287 -0.051 0.000 0.884 126 K CB -2.343 30.156 32.500 -0.002 0.000 1.242 126 K HN 0.599 nan 8.250 nan 0.000 0.467 127 Y N 1.206 121.430 120.300 -0.126 0.000 2.350 127 Y HA 0.417 5.009 4.550 0.071 0.000 0.340 127 Y C 0.025 175.883 175.900 -0.070 0.000 1.006 127 Y CA -1.577 56.448 58.100 -0.124 0.000 1.166 127 Y CB 0.665 38.983 38.460 -0.236 0.000 1.168 127 Y HN 0.110 nan 8.280 nan 0.000 0.502 128 L N 8.674 129.534 121.223 -0.604 0.000 2.278 128 L HA 0.357 4.740 4.340 0.071 0.000 0.287 128 L C -1.481 174.969 176.870 -0.700 0.000 1.072 128 L CA 0.010 54.568 54.840 -0.469 0.000 0.819 128 L CB -0.376 41.533 42.059 -0.249 0.000 1.176 128 L HN 0.613 nan 8.230 nan 0.000 0.435 129 F N 4.808 124.453 119.950 -0.509 0.000 2.507 129 F HA 0.812 5.381 4.527 0.070 0.000 0.327 129 F C -0.092 175.630 175.800 -0.131 0.000 1.068 129 F CA 0.035 57.849 58.000 -0.311 0.000 0.965 129 F CB 1.877 40.853 39.000 -0.040 0.000 1.192 129 F HN 0.655 nan 8.300 nan 0.000 0.476 130 S N 2.623 117.753 115.700 -0.950 0.000 2.625 130 S HA 0.828 5.341 4.470 0.071 0.000 0.271 130 S C -2.033 172.000 174.600 -0.946 0.000 1.161 130 S CA -0.879 56.905 58.200 -0.694 0.000 0.820 130 S CB 1.571 64.570 63.200 -0.334 0.000 1.137 130 S HN 0.561 nan 8.310 nan 0.000 0.470 131 V N 1.925 121.486 119.914 -0.589 0.000 2.482 131 V HA 0.414 4.577 4.120 0.071 0.000 0.295 131 V C -1.116 174.802 176.094 -0.294 0.000 1.026 131 V CA -0.769 61.223 62.300 -0.515 0.000 0.856 131 V CB 1.494 32.952 31.823 -0.608 0.000 1.001 131 V HN 0.940 nan 8.190 nan 0.000 0.424 132 D N 3.590 123.853 120.400 -0.229 0.000 2.458 132 D HA 0.406 5.089 4.640 0.071 0.000 0.243 132 D C 1.243 177.476 176.300 -0.112 0.000 1.146 132 D CA 1.876 55.792 54.000 -0.141 0.000 0.877 132 D CB 1.217 41.950 40.800 -0.112 0.000 1.176 132 D HN 1.044 nan 8.370 nan 0.000 0.461 133 G N 1.403 110.161 108.800 -0.071 0.000 2.176 133 G HA2 -0.219 3.784 3.960 0.071 0.000 0.232 133 G HA3 -0.219 3.784 3.960 0.071 0.000 0.232 133 G C 0.146 175.031 174.900 -0.025 0.000 0.986 133 G CA -0.252 44.825 45.100 -0.039 0.000 0.643 133 G HN 0.437 nan 8.290 nan 0.000 0.522 134 L N 1.600 122.789 121.223 -0.055 0.000 2.334 134 L HA 0.532 4.915 4.340 0.071 0.000 0.272 134 L C -1.652 175.272 176.870 0.091 0.000 1.020 134 L CA -2.374 52.452 54.840 -0.025 0.000 0.812 134 L CB 1.458 43.374 42.059 -0.238 0.000 1.264 134 L HN -0.100 nan 8.230 nan 0.000 0.439 135 P HA 0.081 nan 4.420 nan 0.000 0.268 135 P C -1.049 176.398 177.300 0.245 0.000 1.205 135 P CA -0.049 63.208 63.100 0.262 0.000 0.771 135 P CB 0.619 32.559 31.700 0.400 0.000 0.858 136 E N 0.812 121.115 120.200 0.172 0.000 2.191 136 E HA 0.137 4.529 4.350 0.071 0.000 0.278 136 E C -0.182 176.505 176.600 0.145 0.000 0.972 136 E CA -0.751 55.736 56.400 0.145 0.000 0.804 136 E CB 1.342 31.094 29.700 0.085 0.000 1.110 136 E HN 0.481 nan 8.360 nan 0.000 0.394 137 D N 2.283 122.772 120.400 0.148 0.000 2.424 137 D HA -0.074 4.608 4.640 0.071 0.000 0.244 137 D C 0.321 176.682 176.300 0.102 0.000 1.134 137 D CA -0.033 54.041 54.000 0.123 0.000 0.881 137 D CB 0.942 41.825 40.800 0.137 0.000 1.191 137 D HN 0.480 nan 8.370 nan 0.000 0.445 138 D N 2.317 122.773 120.400 0.093 0.000 2.347 138 D HA 0.034 4.716 4.640 0.071 0.000 0.215 138 D C 1.438 177.766 176.300 0.048 0.000 0.976 138 D CA 0.758 54.799 54.000 0.067 0.000 0.884 138 D CB -0.167 40.671 40.800 0.062 0.000 0.915 138 D HN 0.680 nan 8.370 nan 0.000 0.526 139 G N 0.851 109.690 108.800 0.066 0.000 2.159 139 G HA2 -0.438 3.565 3.960 0.071 0.000 0.256 139 G HA3 -0.438 3.565 3.960 0.071 0.000 0.256 139 G C 0.963 175.851 174.900 -0.020 0.000 0.977 139 G CA 0.601 45.724 45.100 0.039 0.000 0.652 139 G HN 0.553 nan 8.290 nan 0.000 0.531 140 K N -0.884 119.484 120.400 -0.053 0.000 2.097 140 K HA 0.024 4.386 4.320 0.071 0.000 0.206 140 K C 0.321 176.662 176.600 -0.430 0.000 1.049 140 K CA 0.903 57.034 56.287 -0.260 0.000 0.933 140 K CB -0.066 32.222 32.500 -0.352 0.000 0.717 140 K HN 0.440 nan 8.250 nan 0.000 0.442 141 Y N 0.305 120.611 120.300 0.009 0.000 2.409 141 Y HA 0.346 4.941 4.550 0.074 0.000 0.339 141 Y C -0.326 175.505 175.900 -0.116 0.000 1.033 141 Y CA -0.947 57.104 58.100 -0.082 0.000 1.094 141 Y CB 1.689 40.185 38.460 0.060 0.000 1.210 141 Y HN -0.226 nan 8.280 nan 0.000 0.456 142 R N 3.157 123.566 120.500 -0.153 0.000 2.369 142 R HA 0.271 4.654 4.340 0.071 0.000 0.310 142 R C -0.467 175.597 176.300 -0.393 0.000 1.141 142 R CA -0.041 55.953 56.100 -0.176 0.000 1.116 142 R CB 0.075 30.277 30.300 -0.163 0.000 1.135 142 R HN 0.726 nan 8.270 nan 0.000 0.529 143 F N 0.658 120.503 119.950 -0.175 0.000 2.419 143 F HA 0.279 4.848 4.527 0.069 0.000 0.283 143 F C 0.372 175.636 175.800 -0.893 0.000 1.044 143 F CA 0.446 58.141 58.000 -0.508 0.000 1.376 143 F CB 0.385 39.099 39.000 -0.475 0.000 1.131 143 F HN 0.180 nan 8.300 nan 0.000 0.585 144 F N -0.542 119.356 119.950 -0.087 0.000 2.613 144 F HA 0.350 4.918 4.527 0.067 0.000 0.314 144 F C 0.231 175.892 175.800 -0.233 0.000 1.075 144 F CA -1.635 56.119 58.000 -0.411 0.000 0.945 144 F CB 1.023 39.272 39.000 -1.252 0.000 1.310 144 F HN -0.321 nan 8.300 nan 0.000 0.467 148 N N 1.010 119.730 118.700 0.033 0.000 2.762 148 N HA 0.326 5.108 4.740 0.071 0.000 0.252 148 N C 0.629 175.943 175.510 -0.326 0.000 1.269 148 N CA -0.586 52.330 53.050 -0.224 0.000 0.799 148 N CB -0.156 38.246 38.487 -0.140 0.000 1.173 148 N HN 0.256 nan 8.380 nan 0.000 0.516 149 H N -0.379 118.638 119.070 -0.088 0.000 3.428 149 H HA -0.201 4.398 4.556 0.071 0.000 0.204 149 H C -0.905 174.063 175.328 -0.600 0.000 1.078 149 H CA 1.013 56.899 56.048 -0.270 0.000 1.183 149 H CB -1.896 27.684 29.762 -0.304 0.000 1.132 149 H HN 0.342 nan 8.280 nan 0.000 0.323 150 F N 0.481 120.515 119.950 0.140 0.000 2.565 150 F HA 0.471 5.040 4.527 0.069 0.000 0.313 150 F C 0.677 176.580 175.800 0.172 0.000 1.091 150 F CA -0.278 57.813 58.000 0.151 0.000 0.915 150 F CB 1.828 40.916 39.000 0.147 0.000 1.208 150 F HN 0.058 nan 8.300 nan 0.000 0.453 151 S N 1.122 117.062 115.700 0.399 0.000 2.745 151 S HA 0.425 4.937 4.470 0.071 0.000 0.292 151 S C 0.739 175.493 174.600 0.258 0.000 1.133 151 S CA -0.800 57.600 58.200 0.333 0.000 0.998 151 S CB 1.453 64.933 63.200 0.466 0.000 1.087 151 S HN 0.701 nan 8.310 nan 0.000 0.551 152 K N 0.500 120.988 120.400 0.147 0.000 2.360 152 K HA -0.078 4.285 4.320 0.071 0.000 0.201 152 K C 0.545 177.251 176.600 0.176 0.000 1.046 152 K CA 1.526 57.883 56.287 0.116 0.000 0.940 152 K CB -0.562 31.954 32.500 0.026 0.000 0.748 152 K HN 0.614 nan 8.250 nan 0.000 0.465 153 N N 0.645 119.498 118.700 0.255 0.000 2.251 153 N HA 0.064 4.847 4.740 0.071 0.000 0.217 153 N C -0.233 175.583 175.510 0.509 0.000 1.124 153 N CA -0.295 52.972 53.050 0.361 0.000 0.843 153 N CB 0.256 38.932 38.487 0.315 0.000 1.024 153 N HN 0.048 nan 8.380 nan 0.000 0.501 154 I N 1.111 121.914 120.570 0.387 0.000 2.906 154 I HA -0.104 4.109 4.170 0.071 0.000 0.302 154 I C -0.690 175.555 176.117 0.214 0.000 1.220 154 I CA 0.371 61.861 61.300 0.316 0.000 1.441 154 I CB -0.051 38.116 38.000 0.279 0.000 1.336 154 I HN 0.026 nan 8.210 nan 0.000 0.565 155 F N 7.518 127.367 119.950 -0.167 0.000 2.445 155 F HA 0.622 5.190 4.527 0.069 0.000 0.348 155 F C -1.082 174.389 175.800 -0.549 0.000 1.125 155 F CA -0.530 57.201 58.000 -0.448 0.000 0.983 155 F CB 1.069 39.446 39.000 -1.038 0.000 1.198 155 F HN 0.185 nan 8.300 nan 0.000 0.436 156 V N 6.676 126.147 119.914 -0.739 0.000 2.531 156 V HA 0.696 4.859 4.120 0.071 0.000 0.301 156 V C -0.678 174.938 176.094 -0.797 0.000 1.034 156 V CA -0.757 61.135 62.300 -0.679 0.000 0.865 156 V CB 1.836 33.237 31.823 -0.703 0.000 0.995 156 V HN 0.591 nan 8.190 nan 0.000 0.424 157 R N 2.786 122.867 120.500 -0.699 0.000 2.651 157 R HA 0.526 4.908 4.340 0.071 0.000 0.278 157 R C -1.774 174.293 176.300 -0.388 0.000 1.010 157 R CA -0.724 55.036 56.100 -0.566 0.000 0.896 157 R CB 2.309 32.081 30.300 -0.879 0.000 1.211 157 R HN 0.651 nan 8.270 nan 0.000 0.456 158 Y N 0.520 120.704 120.300 -0.193 0.000 2.387 158 Y HA 0.524 5.114 4.550 0.066 0.000 0.330 158 Y C 0.812 176.742 175.900 0.050 0.000 1.133 158 Y CA -0.057 58.025 58.100 -0.030 0.000 1.152 158 Y CB 1.564 40.026 38.460 0.004 0.000 1.215 158 Y HN 0.773 nan 8.280 nan 0.000 0.466 159 C N -0.365 119.074 119.300 0.232 0.000 3.284 159 C HA 0.608 5.111 4.460 0.071 0.000 0.348 159 C C -1.403 173.661 174.990 0.124 0.000 1.448 159 C CA -1.766 57.380 59.018 0.215 0.000 1.223 159 C CB 1.202 29.142 27.740 0.332 0.000 1.588 159 C HN 0.823 nan 8.230 nan 0.000 0.451 160 K N 0.810 121.260 120.400 0.083 0.000 2.154 160 K HA 0.364 4.726 4.320 0.071 0.000 0.264 160 K C -1.951 174.638 176.600 -0.019 0.000 1.008 160 K CA -1.172 55.123 56.287 0.014 0.000 0.937 160 K CB 0.902 33.407 32.500 0.007 0.000 1.002 160 K HN 0.391 nan 8.250 nan 0.000 0.469 161 P HA -0.180 nan 4.420 nan 0.000 0.216 161 P C 0.063 177.283 177.300 -0.132 0.000 1.150 161 P CA 1.322 64.338 63.100 -0.138 0.000 0.843 161 P CB 0.213 31.831 31.700 -0.138 0.000 0.787 162 D N -1.036 119.316 120.400 -0.080 0.000 2.378 162 D HA -0.080 4.603 4.640 0.071 0.000 0.227 162 D C 1.166 177.439 176.300 -0.046 0.000 1.012 162 D CA 0.792 54.752 54.000 -0.066 0.000 0.905 162 D CB -0.295 40.479 40.800 -0.044 0.000 0.895 162 D HN 0.376 nan 8.370 nan 0.000 0.532 163 E N -0.521 119.665 120.200 -0.024 0.000 2.498 163 E HA 0.002 4.395 4.350 0.071 0.000 0.203 163 E C 2.029 178.652 176.600 0.037 0.000 1.013 163 E CA -0.079 56.323 56.400 0.003 0.000 0.927 163 E CB 0.799 30.524 29.700 0.041 0.000 1.012 163 E HN 0.142 nan 8.360 nan 0.000 0.482 164 V N -0.793 119.141 119.914 0.032 0.000 2.594 164 V HA -0.193 3.969 4.120 0.071 0.000 0.253 164 V C 1.316 177.612 176.094 0.337 0.000 1.069 164 V CA 1.611 64.016 62.300 0.175 0.000 1.082 164 V CB -0.194 31.539 31.823 -0.151 0.000 0.680 164 V HN 0.059 nan 8.190 nan 0.000 0.469 165 D N 0.146 120.643 120.400 0.161 0.000 2.363 165 D HA -0.067 4.616 4.640 0.071 0.000 0.220 165 D C 2.219 178.518 176.300 -0.002 0.000 0.994 165 D CA 0.729 54.801 54.000 0.121 0.000 0.890 165 D CB -0.064 40.752 40.800 0.028 0.000 0.906 165 D HN 0.627 nan 8.370 nan 0.000 0.530 166 Q N -0.452 119.272 119.800 -0.127 0.000 2.248 166 Q HA -0.186 4.196 4.340 0.071 0.000 0.208 166 Q C 0.815 176.593 176.000 -0.370 0.000 0.984 166 Q CA 1.125 56.713 55.803 -0.358 0.000 0.875 166 Q CB -0.052 28.272 28.738 -0.691 0.000 0.910 166 Q HN 0.488 nan 8.270 nan 0.000 0.433 167 Y N -1.104 119.351 120.300 0.257 0.000 2.458 167 Y HA 0.058 4.649 4.550 0.068 0.000 0.256 167 Y C 1.410 177.409 175.900 0.166 0.000 1.159 167 Y CA -0.343 57.943 58.100 0.309 0.000 1.261 167 Y CB 0.109 38.890 38.460 0.535 0.000 1.119 167 Y HN 0.063 nan 8.280 nan 0.000 0.524 168 L N 0.694 121.944 121.223 0.045 0.000 2.046 168 L HA -0.179 4.203 4.340 0.071 0.000 0.208 168 L C 1.899 178.720 176.870 -0.082 0.000 1.077 168 L CA 2.061 56.733 54.840 -0.279 0.000 0.747 168 L CB -0.535 41.299 42.059 -0.375 0.000 0.896 168 L HN 0.221 nan 8.230 nan 0.000 0.432 169 D N -1.790 118.604 120.400 -0.010 0.000 2.117 169 D HA -0.200 4.483 4.640 0.071 0.000 0.197 169 D C 1.888 178.224 176.300 0.060 0.000 0.987 169 D CA 1.759 55.769 54.000 0.017 0.000 0.829 169 D CB 0.044 40.861 40.800 0.028 0.000 0.961 169 D HN 0.366 nan 8.370 nan 0.000 0.460 170 T N -0.577 114.043 114.554 0.109 0.000 2.746 170 T HA -0.139 4.254 4.350 0.071 0.000 0.267 170 T C 1.534 176.294 174.700 0.101 0.000 1.039 170 T CA 1.001 63.180 62.100 0.132 0.000 1.142 170 T CB -0.579 68.317 68.868 0.047 0.000 0.866 170 T HN 0.221 nan 8.240 nan 0.000 0.444 171 F N 2.147 121.969 119.950 -0.215 0.000 2.126 171 F HA -0.101 4.472 4.527 0.076 0.000 0.299 171 F C 2.128 177.769 175.800 -0.266 0.000 1.096 171 F CA 1.353 59.024 58.000 -0.548 0.000 1.255 171 F CB -0.204 38.411 39.000 -0.641 0.000 0.997 171 F HN 0.008 nan 8.300 nan 0.000 0.479 172 K N -0.269 120.049 120.400 -0.136 0.000 2.147 172 K HA -0.177 4.186 4.320 0.071 0.000 0.205 172 K C 1.948 178.469 176.600 -0.131 0.000 1.049 172 K CA 1.414 57.590 56.287 -0.184 0.000 0.936 172 K CB -0.506 31.942 32.500 -0.085 0.000 0.722 172 K HN 0.274 nan 8.250 nan 0.000 0.446 173 L N 0.189 121.412 121.223 -0.000 0.000 2.056 173 L HA -0.167 4.215 4.340 0.071 0.000 0.207 173 L C 1.864 178.798 176.870 0.107 0.000 1.078 173 L CA 1.702 56.583 54.840 0.069 0.000 0.749 173 L CB -0.475 41.671 42.059 0.145 0.000 0.901 173 L HN 0.106 nan 8.230 nan 0.000 0.433 174 Y N -0.434 119.820 120.300 -0.077 0.000 2.165 174 Y HA -0.234 4.360 4.550 0.074 0.000 0.286 174 Y C 2.449 178.175 175.900 -0.290 0.000 1.155 174 Y CA 1.628 59.706 58.100 -0.037 0.000 1.164 174 Y CB -0.709 37.740 38.460 -0.018 0.000 0.978 174 Y HN 0.133 nan 8.280 nan 0.000 0.513 175 L N -1.240 119.741 121.223 -0.402 0.000 2.046 175 L HA -0.241 4.141 4.340 0.071 0.000 0.208 175 L C 2.295 179.052 176.870 -0.188 0.000 1.077 175 L CA 1.740 56.307 54.840 -0.456 0.000 0.747 175 L CB -0.929 40.797 42.059 -0.556 0.000 0.896 175 L HN 0.191 nan 8.230 nan 0.000 0.432 176 T N -0.544 113.925 114.554 -0.142 0.000 2.746 176 T HA -0.154 4.238 4.350 0.071 0.000 0.267 176 T C 1.936 176.628 174.700 -0.013 0.000 1.039 176 T CA 1.063 63.109 62.100 -0.090 0.000 1.142 176 T CB -0.037 68.789 68.868 -0.069 0.000 0.866 176 T HN 0.182 nan 8.240 nan 0.000 0.444 177 K N 0.361 120.792 120.400 0.050 0.000 2.097 177 K HA -0.025 4.337 4.320 0.071 0.000 0.205 177 K C 2.024 178.761 176.600 0.229 0.000 1.050 177 K CA 0.998 57.340 56.287 0.093 0.000 0.938 177 K CB -0.568 31.968 32.500 0.061 0.000 0.718 177 K HN 0.410 nan 8.250 nan 0.000 0.442 178 Y N 2.409 122.823 120.300 0.190 0.000 2.200 178 Y HA -0.153 4.441 4.550 0.072 0.000 0.290 178 Y C 2.451 178.528 175.900 0.295 0.000 1.137 178 Y CA 1.436 59.723 58.100 0.311 0.000 1.163 178 Y CB -0.155 38.389 38.460 0.140 0.000 0.988 178 Y HN -0.012 nan 8.280 nan 0.000 0.518 179 K N 0.756 121.296 120.400 0.234 0.000 2.063 179 K HA -0.174 4.189 4.320 0.071 0.000 0.208 179 K C 0.663 177.262 176.600 -0.002 0.000 1.048 179 K CA 1.179 57.513 56.287 0.079 0.000 0.928 179 K CB -0.211 32.137 32.500 -0.254 0.000 0.713 179 K HN 0.393 nan 8.250 nan 0.000 0.442 183 D N 2.063 122.315 120.400 -0.247 0.000 2.144 183 D HA -0.086 4.597 4.640 0.071 0.000 0.200 183 D C 1.543 177.728 176.300 -0.192 0.000 0.978 183 D CA 1.344 55.212 54.000 -0.221 0.000 0.833 183 D CB -0.067 40.686 40.800 -0.078 0.000 0.961 183 D HN 0.291 nan 8.370 nan 0.000 0.470 184 N N 0.498 119.110 118.700 -0.146 0.000 2.309 184 N HA -0.048 4.734 4.740 0.071 0.000 0.182 184 N C 1.254 176.692 175.510 -0.120 0.000 1.018 184 N CA 0.557 53.544 53.050 -0.106 0.000 0.876 184 N CB -0.043 38.401 38.487 -0.073 0.000 0.972 184 N HN 0.270 nan 8.380 nan 0.000 0.434 185 N N 0.606 119.203 118.700 -0.173 0.000 2.454 185 N HA 0.055 4.837 4.740 0.071 0.000 0.177 185 N C -0.412 174.987 175.510 -0.184 0.000 1.049 185 N CA 0.128 53.084 53.050 -0.156 0.000 0.887 185 N CB 0.550 38.949 38.487 -0.147 0.000 1.095 185 N HN 0.082 nan 8.380 nan 0.000 0.446 186 K N 1.409 121.619 120.400 -0.317 0.000 3.490 186 K HA -0.129 4.233 4.320 0.071 0.000 0.273 186 K C -2.512 174.020 176.600 -0.112 0.000 0.916 186 K CA 0.075 56.183 56.287 -0.299 0.000 0.718 186 K CB -1.054 31.383 32.500 -0.105 0.000 1.477 186 K HN 0.365 nan 8.250 nan 0.000 0.452 187 P HA -0.015 nan 4.420 nan 0.000 0.271 187 P C 0.608 177.892 177.300 -0.026 0.000 1.218 187 P CA 0.028 63.075 63.100 -0.088 0.000 0.780 187 P CB 1.279 32.903 31.700 -0.128 0.000 0.901 188 V N -1.250 118.650 119.914 -0.023 0.000 3.451 188 V HA 0.389 4.551 4.120 0.071 0.000 0.288 188 V C 0.836 176.922 176.094 -0.014 0.000 1.502 188 V CA 0.456 62.752 62.300 -0.006 0.000 1.026 188 V CB -0.194 31.628 31.823 -0.002 0.000 0.840 188 V HN 0.556 nan 8.190 nan 0.000 0.437 189 G N 0.895 109.679 108.800 -0.027 0.000 2.491 189 G HA2 0.422 4.424 3.960 0.071 0.000 0.242 189 G HA3 0.422 4.424 3.960 0.071 0.000 0.242 189 G C 0.068 174.956 174.900 -0.021 0.000 1.266 189 G CA -0.049 45.032 45.100 -0.032 0.000 0.844 189 G HN 0.599 nan 8.290 nan 0.000 0.571 190 E N 0.335 120.519 120.200 -0.027 0.000 2.736 190 E HA 0.041 4.434 4.350 0.071 0.000 0.208 190 E C -0.638 175.926 176.600 -0.060 0.000 0.996 190 E CA -0.349 56.036 56.400 -0.025 0.000 1.104 190 E CB 0.759 30.451 29.700 -0.013 0.000 1.111 190 E HN 0.419 nan 8.360 nan 0.000 0.455 191 D N 1.552 121.904 120.400 -0.080 0.000 2.453 191 D HA -0.020 4.663 4.640 0.071 0.000 0.223 191 D C 1.290 177.483 176.300 -0.179 0.000 1.183 191 D CA -0.005 53.926 54.000 -0.116 0.000 0.933 191 D CB 0.855 41.586 40.800 -0.116 0.000 1.038 191 D HN 0.131 nan 8.370 nan 0.000 0.513 192 T N -0.543 113.868 114.554 -0.238 0.000 3.007 192 T HA -0.195 4.198 4.350 0.071 0.000 0.270 192 T C 1.757 176.275 174.700 -0.304 0.000 1.107 192 T CA 1.441 63.260 62.100 -0.468 0.000 1.118 192 T CB -0.516 67.883 68.868 -0.781 0.000 0.889 192 T HN 0.377 nan 8.240 nan 0.000 0.506 193 T N -0.198 114.249 114.554 -0.179 0.000 3.007 193 T HA 0.017 4.409 4.350 0.071 0.000 0.270 193 T C 1.855 176.478 174.700 -0.130 0.000 1.107 193 T CA 0.602 62.642 62.100 -0.100 0.000 1.118 193 T CB -0.923 67.906 68.868 -0.065 0.000 0.889 193 T HN 0.258 nan 8.240 nan 0.000 0.506 194 V N 0.386 120.142 119.914 -0.264 0.000 2.469 194 V HA -0.139 4.024 4.120 0.071 0.000 0.251 194 V C 1.774 177.602 176.094 -0.443 0.000 1.064 194 V CA 1.508 63.554 62.300 -0.423 0.000 1.066 194 V CB -0.863 30.564 31.823 -0.661 0.000 0.667 194 V HN 0.620 nan 8.190 nan 0.000 0.461 195 Y N -0.985 119.329 120.300 0.024 0.000 2.485 195 Y HA 0.192 4.786 4.550 0.072 0.000 0.260 195 Y C 2.329 178.375 175.900 0.244 0.000 1.173 195 Y CA 0.050 58.273 58.100 0.206 0.000 1.252 195 Y CB -0.214 38.502 38.460 0.427 0.000 1.123 195 Y HN 0.101 nan 8.280 nan 0.000 0.524 196 S N 0.171 115.994 115.700 0.206 0.000 2.356 196 S HA -0.191 4.321 4.470 0.071 0.000 0.223 196 S C 1.444 176.135 174.600 0.151 0.000 1.032 196 S CA 1.769 60.072 58.200 0.173 0.000 1.005 196 S CB -0.194 63.062 63.200 0.094 0.000 0.867 196 S HN 0.466 nan 8.310 nan 0.000 0.449 197 D N 0.619 121.104 120.400 0.142 0.000 2.117 197 D HA -0.066 4.616 4.640 0.071 0.000 0.197 197 D C 1.583 177.930 176.300 0.077 0.000 0.987 197 D CA 0.742 54.827 54.000 0.141 0.000 0.829 197 D CB -0.379 40.537 40.800 0.193 0.000 0.961 197 D HN 0.360 nan 8.370 nan 0.000 0.460 198 F N 1.828 121.706 119.950 -0.119 0.000 2.075 198 F HA -0.176 4.394 4.527 0.071 0.000 0.297 198 F C 1.736 177.436 175.800 -0.166 0.000 1.113 198 F CA 1.416 59.178 58.000 -0.396 0.000 1.218 198 F CB -0.194 38.693 39.000 -0.188 0.000 0.984 198 F HN -0.211 nan 8.300 nan 0.000 0.472 199 D N -0.505 119.865 120.400 -0.050 0.000 2.178 199 D HA -0.110 4.572 4.640 0.071 0.000 0.202 199 D C 2.309 178.457 176.300 -0.253 0.000 0.974 199 D CA 1.661 55.565 54.000 -0.160 0.000 0.841 199 D CB -0.472 40.447 40.800 0.199 0.000 0.953 199 D HN 0.296 nan 8.370 nan 0.000 0.478 200 T N -0.034 114.458 114.554 -0.103 0.000 2.708 200 T HA -0.153 4.240 4.350 0.071 0.000 0.266 200 T C 1.086 175.699 174.700 -0.147 0.000 1.037 200 T CA 0.660 62.712 62.100 -0.080 0.000 1.146 200 T CB -0.356 68.521 68.868 0.014 0.000 0.865 200 T HN 0.190 nan 8.240 nan 0.000 0.435 204 E N 0.832 120.878 120.200 -0.256 0.000 2.347 204 E HA 0.128 4.520 4.350 0.071 0.000 0.196 204 E C 0.623 177.090 176.600 -0.222 0.000 1.008 204 E CA 0.318 56.595 56.400 -0.205 0.000 0.852 204 E CB 0.248 29.818 29.700 -0.216 0.000 0.783 204 E HN 0.230 nan 8.360 nan 0.000 0.505 209 R N 0.924 121.483 120.500 0.097 0.000 3.405 209 R HA -0.217 4.166 4.340 0.071 0.000 0.258 209 R C 1.368 177.766 176.300 0.164 0.000 1.030 209 R CA 0.567 56.755 56.100 0.147 0.000 0.691 209 R CB -1.603 28.796 30.300 0.165 0.000 1.093 209 R HN 0.791 nan 8.270 nan 0.000 0.448 210 G N 0.170 109.055 108.800 0.142 0.000 2.440 210 G HA2 -0.301 3.701 3.960 0.071 0.000 0.218 210 G HA3 -0.301 3.701 3.960 0.071 0.000 0.218 210 G C 0.503 175.500 174.900 0.162 0.000 1.154 210 G CA 0.869 46.045 45.100 0.126 0.000 0.767 210 G HN 0.502 nan 8.290 nan 0.000 0.552 214 N N 1.782 120.469 118.700 -0.020 0.000 2.120 214 N HA -0.146 4.637 4.740 0.071 0.000 0.188 214 N C 1.267 176.664 175.510 -0.188 0.000 1.024 214 N CA 1.446 54.441 53.050 -0.091 0.000 0.852 214 N CB 0.213 38.642 38.487 -0.097 0.000 1.003 214 N HN 0.136 nan 8.380 nan 0.000 0.424 215 K N -1.009 119.221 120.400 -0.282 0.000 2.098 215 K HA 0.021 4.384 4.320 0.071 0.000 0.203 215 K C 0.940 177.106 176.600 -0.724 0.000 1.051 215 K CA 0.931 56.880 56.287 -0.562 0.000 0.957 215 K CB 0.137 32.154 32.500 -0.806 0.000 0.738 215 K HN 0.151 nan 8.250 nan 0.000 0.447 216 F N -0.130 119.760 119.950 -0.100 0.000 2.728 216 F HA 0.299 4.872 4.527 0.076 0.000 0.314 216 F C 0.628 176.345 175.800 -0.138 0.000 1.094 216 F CA -0.018 57.912 58.000 -0.117 0.000 1.217 216 F CB 1.278 40.236 39.000 -0.069 0.000 1.056 216 F HN 0.034 nan 8.300 nan 0.000 0.577 217 G N 1.127 109.939 108.800 0.021 0.000 2.692 217 G HA2 -0.240 3.762 3.960 0.071 0.000 0.686 217 G HA3 -0.240 3.762 3.960 0.071 0.000 0.686 217 G C 0.257 175.182 174.900 0.041 0.000 1.243 217 G CA -0.126 44.973 45.100 -0.002 0.000 0.782 217 G HN 0.202 nan 8.290 nan 0.000 0.625 218 E N 0.433 120.652 120.200 0.032 0.000 2.070 218 E HA -0.070 4.322 4.350 0.071 0.000 0.197 218 E C 2.623 179.260 176.600 0.063 0.000 1.004 218 E CA 3.238 59.670 56.400 0.053 0.000 0.805 218 E CB -0.784 28.937 29.700 0.035 0.000 0.744 218 E HN 1.149 nan 8.360 nan 0.000 0.451 219 G N 0.275 109.094 108.800 0.031 0.000 2.459 219 G HA2 -0.296 3.706 3.960 0.071 0.000 0.217 219 G HA3 -0.296 3.706 3.960 0.071 0.000 0.217 219 G C 1.665 176.597 174.900 0.054 0.000 1.183 219 G CA 0.919 46.039 45.100 0.033 0.000 0.776 219 G HN 0.189 nan 8.290 nan 0.000 0.552 220 R N 0.124 120.611 120.500 -0.022 0.000 2.096 220 R HA -0.026 4.357 4.340 0.071 0.000 0.235 220 R C 2.909 179.344 176.300 0.226 0.000 1.127 220 R CA 1.193 57.242 56.100 -0.085 0.000 0.968 220 R CB -0.483 29.491 30.300 -0.544 0.000 0.861 220 R HN 0.408 nan 8.270 nan 0.000 0.440 221 S N 0.964 116.794 115.700 0.216 0.000 2.359 221 S HA -0.231 4.282 4.470 0.071 0.000 0.224 221 S C 1.950 176.742 174.600 0.319 0.000 1.035 221 S CA 1.735 60.115 58.200 0.301 0.000 1.018 221 S CB -0.101 63.234 63.200 0.226 0.000 0.876 221 S HN 0.434 nan 8.310 nan 0.000 0.448 222 E N 0.454 120.790 120.200 0.227 0.000 2.051 222 E HA -0.130 4.262 4.350 0.071 0.000 0.192 222 E C 2.128 178.870 176.600 0.236 0.000 0.991 222 E CA 1.154 57.671 56.400 0.196 0.000 0.799 222 E CB -0.495 29.287 29.700 0.137 0.000 0.748 222 E HN 0.580 nan 8.360 nan 0.000 0.449 223 A N 0.685 123.682 122.820 0.295 0.000 1.902 223 A HA -0.169 4.194 4.320 0.071 0.000 0.217 223 A C 2.016 179.884 177.584 0.474 0.000 1.181 223 A CA 1.347 53.614 52.037 0.383 0.000 0.623 223 A CB -0.934 18.334 19.000 0.446 0.000 0.818 223 A HN 0.517 nan 8.150 nan 0.000 0.443 224 F N 0.701 120.875 119.950 0.373 0.000 2.102 224 F HA -0.144 4.431 4.527 0.080 0.000 0.298 224 F C 2.255 178.066 175.800 0.017 0.000 1.105 224 F CA 1.900 60.014 58.000 0.190 0.000 1.239 224 F CB -0.330 38.804 39.000 0.224 0.000 0.991 224 F HN 0.030 nan 8.300 nan 0.000 0.474 225 V N 0.659 120.644 119.914 0.118 0.000 2.358 225 V HA -0.281 3.882 4.120 0.071 0.000 0.246 225 V C 2.076 178.135 176.094 -0.059 0.000 1.047 225 V CA 2.147 64.436 62.300 -0.017 0.000 1.035 225 V CB -0.726 31.193 31.823 0.160 0.000 0.658 225 V HN 0.364 nan 8.190 nan 0.000 0.452 226 N N -0.104 118.610 118.700 0.024 0.000 2.376 226 N HA -0.062 4.721 4.740 0.071 0.000 0.177 226 N C 1.162 176.645 175.510 -0.044 0.000 1.024 226 N CA 1.087 54.148 53.050 0.018 0.000 0.893 226 N CB -0.017 38.515 38.487 0.075 0.000 0.980 226 N HN 0.478 nan 8.380 nan 0.000 0.439 227 D N -1.289 119.083 120.400 -0.045 0.000 2.417 227 D HA 0.090 4.773 4.640 0.071 0.000 0.207 227 D C 0.864 176.922 176.300 -0.402 0.000 1.075 227 D CA 0.024 54.004 54.000 -0.034 0.000 0.851 227 D CB 0.434 41.431 40.800 0.328 0.000 0.976 227 D HN 0.160 nan 8.370 nan 0.000 0.505 228 F N 0.116 119.522 119.950 -0.907 0.000 2.421 228 F HA 0.233 4.803 4.527 0.071 0.000 0.270 228 F C 1.618 176.756 175.800 -1.103 0.000 0.894 228 F CA 0.070 57.263 58.000 -1.345 0.000 1.128 228 F CB -0.134 37.626 39.000 -2.067 0.000 1.011 228 F HN -0.277 nan 8.300 nan 0.000 0.788 229 L N -0.357 120.163 121.223 -1.171 0.000 2.027 229 L HA -0.085 4.298 4.340 0.071 0.000 0.206 229 L C 0.083 176.046 176.870 -1.511 0.000 1.074 229 L CA 1.348 55.307 54.840 -1.469 0.000 0.745 229 L CB -0.344 40.824 42.059 -1.484 0.000 0.898 229 L HN 0.079 nan 8.230 nan 0.000 0.433 230 F N -1.220 118.451 119.950 -0.465 0.000 2.593 230 F HA 0.162 4.730 4.527 0.069 0.000 0.336 230 F C 0.976 176.592 175.800 -0.306 0.000 1.491 230 F CA -0.734 57.063 58.000 -0.337 0.000 1.114 230 F CB 0.279 39.131 39.000 -0.247 0.000 1.468 230 F HN -0.145 nan 8.300 nan 0.000 0.579 231 S N -1.721 113.750 115.700 -0.382 0.000 2.605 231 S HA 0.045 4.558 4.470 0.071 0.000 0.217 231 S C 0.769 175.303 174.600 -0.109 0.000 0.958 231 S CA 0.184 58.218 58.200 -0.278 0.000 0.919 231 S CB -0.426 62.535 63.200 -0.398 0.000 0.780 231 S HN 0.350 nan 8.310 nan 0.000 0.507 232 Y N 2.267 122.520 120.300 -0.078 0.000 2.468 232 Y HA 0.431 5.025 4.550 0.073 0.000 0.268 232 Y C 1.105 177.029 175.900 0.040 0.000 1.177 232 Y CA -1.471 56.618 58.100 -0.019 0.000 1.265 232 Y CB -0.418 38.051 38.460 0.015 0.000 1.103 232 Y HN 0.257 nan 8.280 nan 0.000 0.522 233 K N 0.000 120.504 120.400 0.173 0.000 2.780 233 K HA 0.000 4.363 4.320 0.071 0.000 0.191 233 K CA 0.000 56.357 56.287 0.117 0.000 0.838 233 K CB 0.000 32.544 32.500 0.074 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543