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 3beu_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTRAAQG EFPFMVRLSM XXXXXGcGGA LYAQDIVLTA AHcVNNTSIT DATA SEQUENCE ATGGVVDLXQ SSXSAVKVRS TKVLQAPGFT KETYGKDWAL IKLAQPINXX DATA SEQUENCE XXQPTLKIAT XXTTAYNQGT FTVAGWGANR EXGGSQQRYL LKANVPFVSD DATA SEQUENCE AAcRSSSSFI LANEMIcAGT KQEDTcQGDS GGPMFRKDAD EWVQVGIVSW DATA SEQUENCE GEXGcARGKY GVYTEVSTFA SAIASAARTL 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.115 176.094 0.035 0.000 1.182 16 V CA 0.000 62.321 62.300 0.036 0.000 1.235 16 V CB 0.000 31.832 31.823 0.014 0.000 1.184 17 V N 3.424 123.359 119.914 0.035 0.000 2.546 17 V HA 0.656 4.891 4.120 0.191 0.000 0.284 17 V C 1.377 177.487 176.094 0.027 0.000 1.050 17 V CA 1.109 63.428 62.300 0.030 0.000 0.981 17 V CB 1.044 32.883 31.823 0.028 0.000 0.990 17 V HN 1.665 nan 8.190 nan 0.000 0.474 18 G N 3.542 112.355 108.800 0.023 0.000 2.160 18 G HA2 -0.153 3.922 3.960 0.191 0.000 0.251 18 G HA3 -0.153 3.922 3.960 0.191 0.000 0.251 18 G C 0.481 175.393 174.900 0.019 0.000 1.008 18 G CA 0.025 45.137 45.100 0.020 0.000 0.724 18 G HN 1.322 nan 8.290 nan 0.000 0.514 19 G N -0.947 107.865 108.800 0.019 0.000 2.528 19 G HA2 0.828 4.902 3.960 0.191 0.000 0.289 19 G HA3 0.828 4.902 3.960 0.191 0.000 0.289 19 G C 0.231 175.139 174.900 0.015 0.000 1.192 19 G CA 0.649 45.759 45.100 0.016 0.000 0.921 19 G HN 1.414 nan 8.290 nan 0.000 0.512 20 T N -2.198 112.365 114.554 0.016 0.000 2.906 20 T HA 0.559 5.023 4.350 0.191 0.000 0.295 20 T C -0.101 174.603 174.700 0.006 0.000 1.075 20 T CA -0.959 61.147 62.100 0.010 0.000 1.005 20 T CB 1.755 70.629 68.868 0.012 0.000 1.136 20 T HN 0.492 nan 8.240 nan 0.000 0.498 21 R N 0.958 121.452 120.500 -0.010 0.000 2.522 21 R HA 0.466 4.920 4.340 0.191 0.000 0.284 21 R C 0.536 176.828 176.300 -0.014 0.000 1.032 21 R CA -0.236 55.854 56.100 -0.017 0.000 1.049 21 R CB 0.369 30.638 30.300 -0.053 0.000 0.956 21 R HN 0.870 nan 8.270 nan 0.000 0.422 22 A N 2.629 125.443 122.820 -0.009 0.000 2.388 22 A HA 0.440 4.875 4.320 0.191 0.000 0.257 22 A C 0.208 177.748 177.584 -0.072 0.000 1.095 22 A CA -0.333 51.684 52.037 -0.034 0.000 0.791 22 A CB 0.651 19.660 19.000 0.014 0.000 1.029 22 A HN 0.818 nan 8.150 nan 0.000 0.489 23 A N 1.678 124.420 122.820 -0.130 0.000 2.407 23 A HA 0.481 4.915 4.320 0.191 0.000 0.248 23 A C 0.522 178.047 177.584 -0.098 0.000 1.082 23 A CA -0.291 51.686 52.037 -0.101 0.000 0.785 23 A CB 0.020 18.956 19.000 -0.107 0.000 1.020 23 A HN 0.985 nan 8.150 nan 0.000 0.489 24 Q N 0.634 120.411 119.800 -0.039 0.000 2.263 24 Q HA 0.377 4.832 4.340 0.191 0.000 0.289 24 Q C 1.119 177.081 176.000 -0.063 0.000 1.061 24 Q CA 1.877 57.666 55.803 -0.023 0.000 0.927 24 Q CB -0.003 28.743 28.738 0.013 0.000 1.154 24 Q HN 1.990 nan 8.270 nan 0.000 0.378 25 G N 3.332 112.085 108.800 -0.078 0.000 2.199 25 G HA2 -0.367 3.707 3.960 0.191 0.000 0.254 25 G HA3 -0.367 3.707 3.960 0.191 0.000 0.254 25 G C 0.791 175.590 174.900 -0.168 0.000 0.982 25 G CA 0.478 45.522 45.100 -0.093 0.000 0.632 25 G HN 0.686 nan 8.290 nan 0.000 0.529 26 E N -0.648 119.374 120.200 -0.297 0.000 2.047 26 E HA 0.085 4.550 4.350 0.191 0.000 0.191 26 E C 0.166 176.343 176.600 -0.705 0.000 0.987 26 E CA 0.790 56.857 56.400 -0.554 0.000 0.799 26 E CB -0.044 29.160 29.700 -0.827 0.000 0.752 26 E HN 0.445 nan 8.360 nan 0.000 0.449 27 F N -0.194 119.530 119.950 -0.376 0.000 2.550 27 F HA 0.333 5.012 4.527 0.252 0.000 0.348 27 F C -2.106 173.131 175.800 -0.938 0.000 1.219 27 F CA -2.666 54.779 58.000 -0.924 0.000 1.203 27 F CB 1.462 39.832 39.000 -1.049 0.000 1.436 27 F HN -0.024 nan 8.300 nan 0.000 0.541 28 P HA -0.150 nan 4.420 nan 0.000 0.222 28 P C 1.531 178.725 177.300 -0.176 0.000 1.147 28 P CA 1.124 64.096 63.100 -0.214 0.000 0.790 28 P CB -0.173 31.497 31.700 -0.050 0.000 0.780 29 F N -3.474 116.467 119.950 -0.014 0.000 2.748 29 F HA 0.190 4.816 4.527 0.166 0.000 0.299 29 F C 0.835 176.631 175.800 -0.006 0.000 1.154 29 F CA -0.291 57.688 58.000 -0.035 0.000 1.446 29 F CB -1.393 37.540 39.000 -0.111 0.000 1.112 29 F HN -0.233 nan 8.300 nan 0.000 0.584 30 M N 2.034 121.572 119.600 -0.103 0.000 2.228 30 M HA 0.296 4.890 4.480 0.191 0.000 0.351 30 M C -0.428 176.034 176.300 0.271 0.000 1.233 30 M CA -0.153 55.222 55.300 0.125 0.000 1.129 30 M CB 1.246 33.846 32.600 0.000 0.000 1.604 30 M HN -0.100 nan 8.290 nan 0.000 0.457 31 V N 3.376 123.483 119.914 0.322 0.000 2.709 31 V HA 0.526 4.760 4.120 0.191 0.000 0.308 31 V C -0.284 175.912 176.094 0.170 0.000 1.062 31 V CA -1.021 61.400 62.300 0.202 0.000 0.901 31 V CB 2.364 34.258 31.823 0.118 0.000 1.003 31 V HN 0.814 nan 8.190 nan 0.000 0.425 32 R N 3.340 123.728 120.500 -0.187 0.000 2.428 32 R HA 0.766 5.220 4.340 0.191 0.000 0.294 32 R C -1.394 174.792 176.300 -0.190 0.000 1.000 32 R CA -0.256 55.623 56.100 -0.368 0.000 0.960 32 R CB 0.960 30.684 30.300 -0.960 0.000 1.076 32 R HN 0.712 nan 8.270 nan 0.000 0.475 33 L N 2.646 123.797 121.223 -0.119 0.000 2.346 33 L HA 0.375 4.830 4.340 0.191 0.000 0.274 33 L C 0.971 177.786 176.870 -0.092 0.000 1.007 33 L CA -0.629 54.160 54.840 -0.086 0.000 0.818 33 L CB 2.280 44.310 42.059 -0.048 0.000 1.284 33 L HN 0.944 nan 8.230 nan 0.000 0.424 34 S N 1.099 116.749 115.700 -0.083 0.000 2.555 34 S HA -0.003 4.581 4.470 0.191 0.000 0.230 34 S C 0.816 175.382 174.600 -0.057 0.000 0.978 34 S CA -0.090 58.064 58.200 -0.078 0.000 0.934 34 S CB -0.116 63.042 63.200 -0.070 0.000 0.766 34 S HN 0.590 nan 8.310 nan 0.000 0.533 42 c N -0.165 118.438 118.600 0.004 0.000 2.719 42 c HA 0.957 5.641 4.570 0.191 0.000 0.327 42 c C 1.176 175.310 174.090 0.072 0.000 1.238 42 c CA -0.019 56.324 56.329 0.024 0.000 1.727 42 c CB 1.411 43.896 42.510 -0.041 0.000 2.256 42 c HN 0.578 nan 8.230 nan 0.000 0.489 43 G N -0.297 108.580 108.800 0.129 0.000 2.535 43 G HA2 0.716 4.790 3.960 0.191 0.000 0.303 43 G HA3 0.716 4.790 3.960 0.191 0.000 0.303 43 G C -0.340 174.637 174.900 0.129 0.000 1.237 43 G CA 0.136 45.360 45.100 0.207 0.000 0.986 43 G HN 1.282 nan 8.290 nan 0.000 0.494 44 G N -2.201 106.700 108.800 0.169 0.000 2.576 44 G HA2 0.722 4.796 3.960 0.191 0.000 0.290 44 G HA3 0.722 4.796 3.960 0.191 0.000 0.290 44 G C -1.380 173.622 174.900 0.169 0.000 1.442 44 G CA 0.155 45.331 45.100 0.126 0.000 0.792 44 G HN 1.373 nan 8.290 nan 0.000 0.491 45 A N -0.352 122.553 122.820 0.142 0.000 2.350 45 A HA 0.721 5.155 4.320 0.191 0.000 0.324 45 A C -0.765 176.917 177.584 0.162 0.000 1.118 45 A CA -0.675 51.461 52.037 0.165 0.000 0.783 45 A CB 1.710 20.755 19.000 0.076 0.000 1.236 45 A HN 1.280 nan 8.150 nan 0.000 0.457 46 L N 2.929 124.262 121.223 0.183 0.000 2.454 46 L HA 0.198 4.652 4.340 0.191 0.000 0.284 46 L C 0.561 177.508 176.870 0.129 0.000 1.139 46 L CA 0.315 55.247 54.840 0.152 0.000 0.911 46 L CB -0.648 41.498 42.059 0.145 0.000 1.262 46 L HN 0.838 nan 8.230 nan 0.000 0.453 47 Y N 4.575 124.887 120.300 0.019 0.000 2.206 47 Y HA 0.354 5.014 4.550 0.184 0.000 0.292 47 Y C 0.905 176.805 175.900 0.000 0.000 1.123 47 Y CA 0.854 58.950 58.100 -0.007 0.000 1.142 47 Y CB 0.355 38.809 38.460 -0.009 0.000 1.006 47 Y HN 0.557 nan 8.280 nan 0.000 0.518 48 A N -0.278 122.554 122.820 0.019 0.000 2.435 48 A HA 0.323 4.757 4.320 0.191 0.000 0.296 48 A C 0.469 178.070 177.584 0.029 0.000 1.147 48 A CA -0.561 51.451 52.037 -0.040 0.000 0.775 48 A CB 1.174 20.180 19.000 0.011 0.000 1.340 48 A HN 0.351 nan 8.150 nan 0.000 0.427 49 Q N -0.024 119.784 119.800 0.014 0.000 2.297 49 Q HA -0.165 4.289 4.340 0.191 0.000 0.208 49 Q C -0.019 176.005 176.000 0.040 0.000 0.981 49 Q CA 1.693 57.514 55.803 0.029 0.000 0.876 49 Q CB -0.001 28.748 28.738 0.019 0.000 0.921 49 Q HN 0.822 nan 8.270 nan 0.000 0.446 50 D N -0.886 119.541 120.400 0.046 0.000 2.538 50 D HA 0.163 4.918 4.640 0.191 0.000 0.231 50 D C -0.184 176.158 176.300 0.070 0.000 1.229 50 D CA -0.123 53.906 54.000 0.049 0.000 0.828 50 D CB 0.018 40.840 40.800 0.036 0.000 1.035 50 D HN 0.087 nan 8.370 nan 0.000 0.495 51 I N 0.452 121.083 120.570 0.103 0.000 2.512 51 I HA 0.254 4.538 4.170 0.191 0.000 0.287 51 I C -0.807 175.404 176.117 0.157 0.000 1.069 51 I CA -1.233 60.149 61.300 0.138 0.000 1.056 51 I CB 2.669 40.800 38.000 0.217 0.000 1.229 51 I HN -0.290 nan 8.210 nan 0.000 0.429 52 V N 6.286 126.262 119.914 0.103 0.000 2.407 52 V HA 0.313 4.547 4.120 0.191 0.000 0.278 52 V C -0.150 175.984 176.094 0.066 0.000 1.037 52 V CA -0.634 61.724 62.300 0.096 0.000 0.900 52 V CB 1.720 33.580 31.823 0.061 0.000 0.983 52 V HN 0.424 nan 8.190 nan 0.000 0.459 53 L N 5.467 126.733 121.223 0.073 0.000 2.276 53 L HA 0.715 5.169 4.340 0.191 0.000 0.286 53 L C 0.095 176.985 176.870 0.033 0.000 1.061 53 L CA 1.229 56.074 54.840 0.008 0.000 0.807 53 L CB 1.326 43.364 42.059 -0.035 0.000 1.177 53 L HN 0.853 nan 8.230 nan 0.000 0.429 54 T N 3.238 117.802 114.554 0.017 0.000 2.618 54 T HA 0.829 5.294 4.350 0.191 0.000 0.286 54 T C -1.004 173.671 174.700 -0.042 0.000 1.027 54 T CA -0.092 62.001 62.100 -0.010 0.000 1.063 54 T CB 1.151 69.996 68.868 -0.038 0.000 1.440 54 T HN 0.852 nan 8.240 nan 0.000 0.505 55 A N 0.474 123.213 122.820 -0.136 0.000 2.327 55 A HA 0.699 5.134 4.320 0.191 0.000 0.283 55 A C 1.558 178.921 177.584 -0.368 0.000 1.127 55 A CA 0.268 52.170 52.037 -0.226 0.000 0.810 55 A CB 0.134 18.922 19.000 -0.353 0.000 1.066 55 A HN 1.170 nan 8.150 nan 0.000 0.492 56 A N 1.163 123.671 122.820 -0.520 0.000 1.948 56 A HA -0.214 4.221 4.320 0.191 0.000 0.220 56 A C 1.785 178.930 177.584 -0.732 0.000 1.177 56 A CA 1.969 53.503 52.037 -0.839 0.000 0.636 56 A CB -1.064 16.979 19.000 -1.594 0.000 0.815 56 A HN 1.113 nan 8.150 nan 0.000 0.449 57 H N -2.190 116.538 119.070 -0.569 0.000 2.559 57 H HA 0.009 4.674 4.556 0.181 0.000 0.273 57 H C 1.398 176.659 175.328 -0.111 0.000 1.000 57 H CA 1.152 57.077 56.048 -0.204 0.000 1.195 57 H CB -0.597 29.175 29.762 0.017 0.000 1.368 57 H HN 0.422 nan 8.280 nan 0.000 0.592 58 c N 1.702 120.043 118.600 -0.431 0.000 2.618 58 c HA 0.205 4.889 4.570 0.191 0.000 0.264 58 c C 1.630 175.628 174.090 -0.154 0.000 1.334 58 c CA 0.117 56.285 56.329 -0.269 0.000 1.731 58 c CB -0.934 41.405 42.510 -0.285 0.000 1.852 58 c HN 0.567 nan 8.230 nan 0.000 0.566 59 V N -2.130 117.687 119.914 -0.162 0.000 3.271 59 V HA 0.584 4.819 4.120 0.191 0.000 0.305 59 V C -0.497 175.549 176.094 -0.080 0.000 1.303 59 V CA -1.027 61.204 62.300 -0.115 0.000 1.038 59 V CB -0.250 31.493 31.823 -0.133 0.000 1.197 59 V HN 0.080 nan 8.190 nan 0.000 0.478 60 N N 2.953 121.648 118.700 -0.008 0.000 2.024 60 N HA -0.058 4.797 4.740 0.191 0.000 0.282 60 N C -0.432 175.071 175.510 -0.011 0.000 1.234 60 N CA 1.202 54.248 53.050 -0.007 0.000 0.817 60 N CB -0.802 37.682 38.487 -0.005 0.000 1.051 60 N HN 0.902 nan 8.380 nan 0.000 0.478 61 N N -0.199 118.495 118.700 -0.011 0.000 2.697 61 N HA 0.072 4.927 4.740 0.191 0.000 0.271 61 N C -0.623 174.880 175.510 -0.013 0.000 1.149 61 N CA -0.366 52.675 53.050 -0.015 0.000 0.939 61 N CB 0.633 39.108 38.487 -0.020 0.000 1.534 61 N HN 0.483 nan 8.380 nan 0.000 0.556 62 T N -1.176 113.370 114.554 -0.013 0.000 3.176 62 T HA 0.107 4.572 4.350 0.191 0.000 0.263 62 T C 1.148 175.839 174.700 -0.016 0.000 1.021 62 T CA 0.454 62.546 62.100 -0.013 0.000 0.905 62 T CB -0.238 68.624 68.868 -0.010 0.000 1.057 62 T HN 0.302 nan 8.240 nan 0.000 0.558 63 S N 0.592 116.281 115.700 -0.019 0.000 2.535 63 S HA 0.361 4.946 4.470 0.191 0.000 0.214 63 S C 0.453 175.037 174.600 -0.027 0.000 0.980 63 S CA -0.657 57.530 58.200 -0.022 0.000 0.907 63 S CB -0.560 62.627 63.200 -0.021 0.000 0.790 63 S HN 0.578 nan 8.310 nan 0.000 0.510 64 I N 2.497 123.050 120.570 -0.028 0.000 2.365 64 I HA 0.292 4.576 4.170 0.191 0.000 0.291 64 I C -0.312 175.784 176.117 -0.035 0.000 1.004 64 I CA -0.297 60.982 61.300 -0.034 0.000 1.311 64 I CB 1.629 39.608 38.000 -0.034 0.000 1.401 64 I HN -0.011 nan 8.210 nan 0.000 0.491 65 T N 5.582 120.108 114.554 -0.046 0.000 2.771 65 T HA 0.577 5.041 4.350 0.191 0.000 0.281 65 T C -0.062 174.600 174.700 -0.064 0.000 0.982 65 T CA -0.520 61.549 62.100 -0.051 0.000 0.978 65 T CB 1.360 70.193 68.868 -0.058 0.000 0.930 65 T HN 0.673 nan 8.240 nan 0.000 0.447 66 A N 3.062 125.850 122.820 -0.054 0.000 2.292 66 A HA 0.657 5.092 4.320 0.191 0.000 0.319 66 A C 0.273 177.812 177.584 -0.076 0.000 1.206 66 A CA -0.645 51.357 52.037 -0.058 0.000 0.835 66 A CB 0.452 19.437 19.000 -0.025 0.000 1.164 66 A HN 0.699 nan 8.150 nan 0.000 0.505 67 T N 2.271 116.752 114.554 -0.121 0.000 2.788 67 T HA 0.609 5.074 4.350 0.191 0.000 0.296 67 T C 0.448 175.089 174.700 -0.098 0.000 1.009 67 T CA 0.051 62.069 62.100 -0.136 0.000 0.949 67 T CB 1.299 70.027 68.868 -0.234 0.000 0.946 67 T HN 0.975 nan 8.240 nan 0.000 0.453 68 G N 0.212 108.991 108.800 -0.035 0.000 2.644 68 G HA2 0.600 4.674 3.960 0.191 0.000 0.307 68 G HA3 0.600 4.674 3.960 0.191 0.000 0.307 68 G C 0.790 175.705 174.900 0.024 0.000 1.250 68 G CA -0.244 44.865 45.100 0.017 0.000 0.996 68 G HN 1.067 nan 8.290 nan 0.000 0.489 69 G N -2.253 106.574 108.800 0.046 0.000 2.225 69 G HA2 0.036 4.110 3.960 0.191 0.000 0.254 69 G HA3 0.036 4.110 3.960 0.191 0.000 0.254 69 G C 0.357 175.286 174.900 0.049 0.000 0.988 69 G CA 1.014 46.136 45.100 0.035 0.000 0.625 69 G HN 2.200 nan 8.290 nan 0.000 0.527 70 V N -2.031 117.935 119.914 0.087 0.000 2.888 70 V HA 0.775 5.009 4.120 0.191 0.000 0.309 70 V C 1.296 177.530 176.094 0.233 0.000 1.114 70 V CA -0.021 62.345 62.300 0.110 0.000 0.940 70 V CB 1.302 33.164 31.823 0.065 0.000 1.021 70 V HN 1.293 nan 8.190 nan 0.000 0.426 71 V N -1.235 118.808 119.914 0.215 0.000 2.591 71 V HA 0.114 4.348 4.120 0.191 0.000 0.249 71 V C 0.872 177.200 176.094 0.390 0.000 1.053 71 V CA 1.714 64.198 62.300 0.307 0.000 1.068 71 V CB -0.467 31.464 31.823 0.181 0.000 0.689 71 V HN 0.975 nan 8.190 nan 0.000 0.462 72 D N 1.058 121.580 120.400 0.203 0.000 2.380 72 D HA 0.338 5.093 4.640 0.191 0.000 0.230 72 D C 0.233 176.485 176.300 -0.080 0.000 1.154 72 D CA -0.279 53.691 54.000 -0.050 0.000 0.859 72 D CB 0.435 41.219 40.800 -0.027 0.000 1.045 72 D HN 0.383 nan 8.370 nan 0.000 0.495 76 S N 0.962 116.627 115.700 -0.059 0.000 2.560 76 S HA 0.284 4.868 4.470 0.191 0.000 0.284 76 S C 0.587 175.175 174.600 -0.019 0.000 1.327 76 S CA 0.252 58.441 58.200 -0.019 0.000 1.055 76 S CB 0.644 63.845 63.200 0.002 0.000 0.868 76 S HN 0.230 nan 8.310 nan 0.000 0.506 80 A N 1.736 124.547 122.820 -0.014 0.000 2.531 80 A HA 0.493 4.927 4.320 0.191 0.000 0.236 80 A C 0.224 177.795 177.584 -0.023 0.000 1.062 80 A CA 0.432 52.455 52.037 -0.024 0.000 0.760 80 A CB 0.171 19.141 19.000 -0.050 0.000 0.995 80 A HN 0.369 nan 8.150 nan 0.000 0.501 81 V N 4.058 123.960 119.914 -0.021 0.000 2.333 81 V HA 0.244 4.479 4.120 0.191 0.000 0.274 81 V C 0.195 176.270 176.094 -0.031 0.000 1.028 81 V CA -0.224 62.066 62.300 -0.018 0.000 0.851 81 V CB 0.738 32.558 31.823 -0.005 0.000 1.000 81 V HN 0.824 nan 8.190 nan 0.000 0.456 82 K N 4.464 124.844 120.400 -0.034 0.000 2.339 82 K HA 0.691 5.125 4.320 0.191 0.000 0.264 82 K C -0.785 175.797 176.600 -0.030 0.000 0.986 82 K CA -0.500 55.762 56.287 -0.043 0.000 0.866 82 K CB 2.117 34.587 32.500 -0.051 0.000 1.103 82 K HN 0.604 nan 8.250 nan 0.000 0.441 83 V N 0.151 120.048 119.914 -0.028 0.000 2.789 83 V HA 0.562 4.797 4.120 0.191 0.000 0.311 83 V C -0.404 175.678 176.094 -0.020 0.000 1.073 83 V CA -1.249 61.040 62.300 -0.018 0.000 0.921 83 V CB 1.855 33.673 31.823 -0.008 0.000 1.009 83 V HN 0.643 nan 8.190 nan 0.000 0.426 84 R N 2.198 122.688 120.500 -0.016 0.000 2.500 84 R HA 0.550 5.005 4.340 0.191 0.000 0.275 84 R C 0.570 176.864 176.300 -0.011 0.000 1.051 84 R CA -0.013 56.077 56.100 -0.017 0.000 1.088 84 R CB 1.650 31.941 30.300 -0.016 0.000 1.063 84 R HN 1.060 nan 8.270 nan 0.000 0.511 85 S N -0.239 115.454 115.700 -0.012 0.000 2.600 85 S HA 0.053 4.637 4.470 0.191 0.000 0.265 85 S C 1.097 175.694 174.600 -0.005 0.000 1.325 85 S CA -0.058 58.138 58.200 -0.007 0.000 1.002 85 S CB 1.321 64.514 63.200 -0.012 0.000 0.921 85 S HN 0.776 nan 8.310 nan 0.000 0.554 86 T N -2.230 112.324 114.554 -0.000 0.000 2.989 86 T HA 0.392 4.856 4.350 0.191 0.000 0.250 86 T C 0.020 174.719 174.700 -0.000 0.000 0.981 86 T CA -0.244 61.856 62.100 0.000 0.000 0.980 86 T CB -0.164 68.707 68.868 0.005 0.000 1.133 86 T HN 0.681 nan 8.240 nan 0.000 0.489 87 K N 0.899 121.300 120.400 0.001 0.000 2.551 87 K HA 0.666 5.101 4.320 0.191 0.000 0.269 87 K C -1.742 174.855 176.600 -0.005 0.000 0.949 87 K CA -1.017 55.270 56.287 -0.001 0.000 0.849 87 K CB 3.266 35.771 32.500 0.007 0.000 1.411 87 K HN 0.161 nan 8.250 nan 0.000 0.432 88 V N -0.978 118.928 119.914 -0.014 0.000 2.789 88 V HA 0.652 4.887 4.120 0.191 0.000 0.311 88 V C -1.273 174.802 176.094 -0.031 0.000 1.073 88 V CA -0.936 61.349 62.300 -0.026 0.000 0.921 88 V CB 2.000 33.797 31.823 -0.044 0.000 1.009 88 V HN 0.620 nan 8.190 nan 0.000 0.426 89 L N 3.688 124.890 121.223 -0.036 0.000 2.406 89 L HA 0.551 5.006 4.340 0.191 0.000 0.270 89 L C -0.436 176.341 176.870 -0.154 0.000 0.982 89 L CA -0.048 54.761 54.840 -0.052 0.000 0.843 89 L CB 1.543 43.615 42.059 0.022 0.000 1.225 89 L HN 1.134 nan 8.230 nan 0.000 0.412 90 Q N 2.986 122.646 119.800 -0.233 0.000 2.235 90 Q HA 0.573 5.027 4.340 0.191 0.000 0.250 90 Q C -0.046 175.583 176.000 -0.617 0.000 0.909 90 Q CA -0.549 55.013 55.803 -0.403 0.000 0.910 90 Q CB 1.781 30.350 28.738 -0.280 0.000 1.223 90 Q HN 0.812 nan 8.270 nan 0.000 0.432 91 A N 5.574 127.716 122.820 -1.129 0.000 2.573 91 A HA 0.146 4.580 4.320 0.191 0.000 0.250 91 A C -2.210 175.077 177.584 -0.495 0.000 1.049 91 A CA -0.723 50.485 52.037 -1.383 0.000 0.767 91 A CB -0.496 17.468 19.000 -1.728 0.000 0.965 91 A HN 0.530 nan 8.150 nan 0.000 0.514 92 P HA 0.262 nan 4.420 nan 0.000 0.264 92 P C 1.140 178.426 177.300 -0.023 0.000 1.193 92 P CA 1.715 64.770 63.100 -0.075 0.000 0.763 92 P CB 0.707 32.412 31.700 0.008 0.000 0.810 93 G N 2.551 111.352 108.800 0.000 0.000 2.179 93 G HA2 -0.306 3.768 3.960 0.191 0.000 0.260 93 G HA3 -0.306 3.768 3.960 0.191 0.000 0.260 93 G C 0.171 175.090 174.900 0.032 0.000 0.977 93 G CA -0.387 44.726 45.100 0.021 0.000 0.641 93 G HN 0.555 nan 8.290 nan 0.000 0.533 94 F N 2.333 122.206 119.950 -0.129 0.000 2.623 94 F HA 0.416 5.059 4.527 0.193 0.000 0.383 94 F C 1.361 177.130 175.800 -0.052 0.000 1.077 94 F CA 1.756 59.685 58.000 -0.119 0.000 1.268 94 F CB 0.892 39.768 39.000 -0.206 0.000 1.053 94 F HN -0.023 nan 8.300 nan 0.000 0.571 95 T N 4.185 118.185 114.554 -0.923 0.000 3.019 95 T HA 0.157 4.621 4.350 0.191 0.000 0.247 95 T C -0.179 173.866 174.700 -1.092 0.000 0.992 95 T CA -0.116 61.553 62.100 -0.718 0.000 1.036 95 T CB 0.085 68.824 68.868 -0.215 0.000 1.063 95 T HN 0.541 nan 8.240 nan 0.000 0.476 96 K N 1.035 120.614 120.400 -1.367 0.000 2.577 96 K HA 0.130 4.565 4.320 0.191 0.000 0.267 96 K C -0.501 175.935 176.600 -0.273 0.000 0.979 96 K CA -0.026 55.875 56.287 -0.644 0.000 0.942 96 K CB 1.352 33.516 32.500 -0.559 0.000 1.343 96 K HN -0.154 nan 8.250 nan 0.000 0.436 97 E N 0.519 120.670 120.200 -0.083 0.000 2.055 97 E HA -0.206 4.258 4.350 0.191 0.000 0.209 97 E C 0.912 177.367 176.600 -0.243 0.000 1.036 97 E CA 2.818 59.218 56.400 0.000 0.000 0.849 97 E CB -0.067 29.502 29.700 -0.219 0.000 0.767 97 E HN 0.697 nan 8.360 nan 0.000 0.461 98 T N -0.306 113.765 114.554 -0.806 0.000 3.118 98 T HA -0.134 4.330 4.350 0.191 0.000 0.269 98 T C 0.343 175.077 174.700 0.057 0.000 1.166 98 T CA 0.841 62.464 62.100 -0.794 0.000 1.073 98 T CB -0.193 68.095 68.868 -0.966 0.000 0.884 98 T HN 0.167 nan 8.240 nan 0.000 0.550 99 Y N 0.470 120.664 120.300 -0.178 0.000 2.500 99 Y HA 0.458 5.120 4.550 0.187 0.000 0.246 99 Y C 1.396 177.299 175.900 0.005 0.000 1.146 99 Y CA -0.466 57.576 58.100 -0.098 0.000 1.230 99 Y CB 0.315 38.654 38.460 -0.202 0.000 1.214 99 Y HN 0.294 nan 8.280 nan 0.000 0.526 100 G N 0.852 109.799 108.800 0.245 0.000 2.655 100 G HA2 -0.175 3.899 3.960 0.191 0.000 0.680 100 G HA3 -0.175 3.899 3.960 0.191 0.000 0.680 100 G C -0.137 174.956 174.900 0.321 0.000 1.302 100 G CA -0.510 44.776 45.100 0.311 0.000 0.872 100 G HN 0.152 nan 8.290 nan 0.000 0.540 101 K N -1.269 119.296 120.400 0.275 0.000 3.096 101 K HA -0.192 4.242 4.320 0.191 0.000 0.266 101 K C -0.202 176.321 176.600 -0.127 0.000 1.043 101 K CA 1.076 57.312 56.287 -0.085 0.000 0.758 101 K CB -0.776 31.742 32.500 0.030 0.000 1.260 101 K HN 0.699 nan 8.250 nan 0.000 0.481 102 D N 1.704 122.116 120.400 0.020 0.000 2.619 102 D HA 0.082 4.836 4.640 0.191 0.000 0.224 102 D C -0.331 175.908 176.300 -0.102 0.000 1.133 102 D CA -0.203 53.768 54.000 -0.048 0.000 1.017 102 D CB 0.097 41.033 40.800 0.226 0.000 1.077 102 D HN 0.362 nan 8.370 nan 0.000 0.503 103 W N 1.414 122.494 121.300 -0.366 0.000 3.107 103 W HA 0.754 5.521 4.660 0.178 0.000 0.331 103 W C -1.831 174.506 176.519 -0.303 0.000 1.204 103 W CA -1.368 55.791 57.345 -0.309 0.000 1.184 103 W CB 0.665 29.940 29.460 -0.308 0.000 1.421 103 W HN 0.141 nan 8.180 nan 0.000 0.544 104 A N 2.714 125.567 122.820 0.056 0.000 2.612 104 A HA 0.799 5.233 4.320 0.191 0.000 0.293 104 A C -2.122 175.526 177.584 0.106 0.000 1.075 104 A CA -0.995 51.011 52.037 -0.052 0.000 0.680 104 A CB 1.796 20.664 19.000 -0.219 0.000 1.279 104 A HN 0.678 nan 8.150 nan 0.000 0.411 105 L N 1.123 122.397 121.223 0.085 0.000 2.346 105 L HA 0.651 5.105 4.340 0.191 0.000 0.274 105 L C -0.962 175.916 176.870 0.013 0.000 1.007 105 L CA -0.518 54.347 54.840 0.043 0.000 0.818 105 L CB 1.865 43.955 42.059 0.052 0.000 1.284 105 L HN 0.602 nan 8.230 nan 0.000 0.424 106 I N 2.533 123.111 120.570 0.015 0.000 2.410 106 I HA 0.285 4.569 4.170 0.191 0.000 0.286 106 I C -0.327 175.807 176.117 0.028 0.000 1.009 106 I CA -0.748 60.557 61.300 0.009 0.000 1.111 106 I CB 1.900 39.899 38.000 -0.003 0.000 1.262 106 I HN 0.415 nan 8.210 nan 0.000 0.443 107 K N 6.834 127.250 120.400 0.026 0.000 2.249 107 K HA 0.542 4.976 4.320 0.191 0.000 0.280 107 K C -1.109 175.505 176.600 0.023 0.000 1.033 107 K CA 0.006 56.313 56.287 0.033 0.000 0.946 107 K CB 0.659 33.178 32.500 0.031 0.000 1.005 107 K HN 0.512 nan 8.250 nan 0.000 0.469 108 L N 3.563 124.802 121.223 0.027 0.000 2.331 108 L HA 0.450 4.904 4.340 0.191 0.000 0.275 108 L C 1.025 177.904 176.870 0.015 0.000 1.022 108 L CA -0.784 54.067 54.840 0.018 0.000 0.812 108 L CB 1.822 43.894 42.059 0.021 0.000 1.257 108 L HN 0.855 nan 8.230 nan 0.000 0.435 109 A N 2.135 124.959 122.820 0.008 0.000 2.066 109 A HA -0.000 4.434 4.320 0.191 0.000 0.218 109 A C 0.704 178.292 177.584 0.007 0.000 1.157 109 A CA 1.067 53.108 52.037 0.006 0.000 0.670 109 A CB -0.033 18.968 19.000 0.001 0.000 0.804 109 A HN 0.805 nan 8.150 nan 0.000 0.453 110 Q N -0.784 119.021 119.800 0.008 0.000 2.389 110 Q HA 0.409 4.863 4.340 0.191 0.000 0.277 110 Q C -2.927 173.081 176.000 0.012 0.000 1.082 110 Q CA -2.428 53.380 55.803 0.008 0.000 0.810 110 Q CB 2.754 31.494 28.738 0.004 0.000 1.374 110 Q HN 0.115 nan 8.270 nan 0.000 0.422 111 P HA 0.225 nan 4.420 nan 0.000 0.276 111 P C -0.783 176.527 177.300 0.017 0.000 1.244 111 P CA -0.141 62.969 63.100 0.018 0.000 0.801 111 P CB 0.943 32.653 31.700 0.016 0.000 1.006 112 I N 2.043 122.626 120.570 0.023 0.000 2.312 112 I HA 0.236 4.520 4.170 0.191 0.000 0.290 112 I C 1.027 177.159 176.117 0.026 0.000 1.008 112 I CA -0.553 60.761 61.300 0.024 0.000 1.226 112 I CB 0.650 38.669 38.000 0.031 0.000 1.371 112 I HN 0.324 nan 8.210 nan 0.000 0.468 119 P HA 0.025 nan 4.420 nan 0.000 0.265 119 P C -0.155 177.224 177.300 0.130 0.000 1.193 119 P CA 0.417 63.575 63.100 0.096 0.000 0.765 119 P CB 0.301 32.080 31.700 0.131 0.000 0.823 120 T N 0.574 115.173 114.554 0.075 0.000 2.874 120 T HA 0.435 4.900 4.350 0.191 0.000 0.281 120 T C -0.157 174.546 174.700 0.005 0.000 0.994 120 T CA -0.849 61.276 62.100 0.043 0.000 1.015 120 T CB 0.600 69.439 68.868 -0.047 0.000 1.028 120 T HN 0.160 nan 8.240 nan 0.000 0.523 121 L N 1.717 122.881 121.223 -0.098 0.000 2.262 121 L HA 0.459 4.913 4.340 0.191 0.000 0.288 121 L C 0.307 177.060 176.870 -0.195 0.000 1.035 121 L CA -0.562 54.093 54.840 -0.307 0.000 0.820 121 L CB 0.511 42.135 42.059 -0.726 0.000 1.204 121 L HN 0.807 nan 8.230 nan 0.000 0.424 122 K N 5.444 125.758 120.400 -0.144 0.000 2.382 122 K HA 0.284 4.718 4.320 0.191 0.000 0.275 122 K C -0.195 176.368 176.600 -0.062 0.000 1.009 122 K CA -0.308 55.918 56.287 -0.101 0.000 0.970 122 K CB 0.446 32.906 32.500 -0.068 0.000 0.934 122 K HN 0.763 nan 8.250 nan 0.000 0.479 123 I N 0.615 121.184 120.570 -0.003 0.000 2.566 123 I HA 0.451 4.736 4.170 0.191 0.000 0.303 123 I C -0.141 175.999 176.117 0.038 0.000 0.983 123 I CA -0.909 60.412 61.300 0.034 0.000 1.235 123 I CB 1.730 39.789 38.000 0.098 0.000 1.386 123 I HN 0.584 nan 8.210 nan 0.000 0.494 124 A N 4.094 126.944 122.820 0.049 0.000 2.440 124 A HA 0.517 4.951 4.320 0.191 0.000 0.251 124 A C 0.489 178.104 177.584 0.053 0.000 1.089 124 A CA 0.193 52.282 52.037 0.087 0.000 0.779 124 A CB -0.166 18.902 19.000 0.114 0.000 1.022 124 A HN 0.927 nan 8.150 nan 0.000 0.492 129 T N -1.307 113.192 114.554 -0.091 0.000 3.144 129 T HA 0.455 4.920 4.350 0.191 0.000 0.249 129 T C 2.152 176.747 174.700 -0.175 0.000 1.089 129 T CA 0.740 62.781 62.100 -0.099 0.000 0.989 129 T CB -0.443 68.374 68.868 -0.085 0.000 0.992 129 T HN 1.091 nan 8.240 nan 0.000 0.540 130 A N 1.100 123.733 122.820 -0.311 0.000 1.978 130 A HA -0.015 4.420 4.320 0.191 0.000 0.220 130 A C 1.427 178.660 177.584 -0.586 0.000 1.170 130 A CA 1.024 52.734 52.037 -0.545 0.000 0.636 130 A CB -0.796 17.671 19.000 -0.889 0.000 0.810 130 A HN 0.673 nan 8.150 nan 0.000 0.448 131 Y N -0.791 119.500 120.300 -0.014 0.000 2.555 131 Y HA 0.237 4.900 4.550 0.188 0.000 0.259 131 Y C 0.383 176.326 175.900 0.072 0.000 1.179 131 Y CA -0.933 57.185 58.100 0.030 0.000 1.230 131 Y CB -0.132 38.362 38.460 0.057 0.000 1.146 131 Y HN 0.181 nan 8.280 nan 0.000 0.526 132 N N 2.668 121.396 118.700 0.047 0.000 3.091 132 N HA 0.079 4.933 4.740 0.191 0.000 0.301 132 N C -0.431 174.887 175.510 -0.321 0.000 1.325 132 N CA 0.064 53.122 53.050 0.012 0.000 1.143 132 N CB -0.338 38.120 38.487 -0.048 0.000 1.450 132 N HN 0.586 nan 8.380 nan 0.000 0.542 133 Q N -2.450 117.257 119.800 -0.155 0.000 2.756 133 Q HA 0.605 5.060 4.340 0.191 0.000 0.295 133 Q C -0.060 175.748 176.000 -0.321 0.000 0.903 133 Q CA -1.009 54.498 55.803 -0.494 0.000 0.768 133 Q CB 0.949 29.428 28.738 -0.431 0.000 1.472 133 Q HN 0.073 nan 8.270 nan 0.000 0.416 134 G N 0.177 108.775 108.800 -0.337 0.000 2.568 134 G HA2 -0.142 3.932 3.960 0.191 0.000 0.222 134 G HA3 -0.142 3.932 3.960 0.191 0.000 0.222 134 G C -0.877 173.671 174.900 -0.587 0.000 1.321 134 G CA -0.333 44.572 45.100 -0.324 0.000 0.893 134 G HN 0.819 nan 8.290 nan 0.000 0.569 135 T N 1.560 115.865 114.554 -0.416 0.000 2.749 135 T HA 0.634 5.099 4.350 0.191 0.000 0.287 135 T C -0.374 174.141 174.700 -0.309 0.000 0.970 135 T CA 0.022 61.896 62.100 -0.378 0.000 0.980 135 T CB 0.612 69.392 68.868 -0.146 0.000 0.924 135 T HN 0.482 nan 8.240 nan 0.000 0.456 136 F N 1.220 121.126 119.950 -0.075 0.000 2.450 136 F HA 0.598 5.264 4.527 0.232 0.000 0.328 136 F C 1.117 176.751 175.800 -0.277 0.000 1.068 136 F CA -1.168 56.726 58.000 -0.177 0.000 1.007 136 F CB 0.912 39.769 39.000 -0.238 0.000 1.251 136 F HN 0.297 nan 8.300 nan 0.000 0.492 137 T N 1.788 116.147 114.554 -0.326 0.000 2.856 137 T HA 0.666 5.130 4.350 0.191 0.000 0.283 137 T C -0.738 173.411 174.700 -0.919 0.000 1.008 137 T CA -0.660 61.051 62.100 -0.648 0.000 0.997 137 T CB 1.597 69.945 68.868 -0.868 0.000 0.992 137 T HN 0.547 nan 8.240 nan 0.000 0.454 138 V N -0.697 118.904 119.914 -0.522 0.000 3.001 138 V HA 1.077 5.312 4.120 0.191 0.000 0.314 138 V C -0.680 175.294 176.094 -0.199 0.000 1.099 138 V CA -1.305 60.814 62.300 -0.302 0.000 0.989 138 V CB 1.430 33.205 31.823 -0.081 0.000 1.040 138 V HN 1.199 nan 8.190 nan 0.000 0.434 139 A N 0.860 123.633 122.820 -0.077 0.000 2.574 139 A HA 1.070 5.505 4.320 0.191 0.000 0.297 139 A C -0.181 177.342 177.584 -0.102 0.000 1.062 139 A CA -0.045 51.927 52.037 -0.109 0.000 0.686 139 A CB 1.589 20.492 19.000 -0.162 0.000 1.285 139 A HN 2.546 nan 8.150 nan 0.000 0.403 140 G N -0.754 107.919 108.800 -0.212 0.000 2.356 140 G HA2 0.439 4.513 3.960 0.191 0.000 0.294 140 G HA3 0.439 4.513 3.960 0.191 0.000 0.294 140 G C -0.862 173.911 174.900 -0.211 0.000 1.423 140 G CA -0.465 44.544 45.100 -0.152 0.000 0.806 140 G HN 0.804 nan 8.290 nan 0.000 0.527 141 W N 1.048 122.380 121.300 0.053 0.000 3.102 141 W HA 0.379 5.156 4.660 0.195 0.000 0.401 141 W C 1.042 177.586 176.519 0.040 0.000 1.070 141 W CA -0.164 57.208 57.345 0.045 0.000 1.921 141 W CB 0.893 30.368 29.460 0.025 0.000 1.118 141 W HN 0.786 nan 8.180 nan 0.000 0.647 142 G N 0.864 109.791 108.800 0.212 0.000 2.588 142 G HA2 0.409 4.483 3.960 0.191 0.000 0.278 142 G HA3 0.409 4.483 3.960 0.191 0.000 0.278 142 G C 0.048 175.015 174.900 0.112 0.000 1.307 142 G CA -0.411 44.776 45.100 0.145 0.000 1.016 142 G HN 0.054 nan 8.290 nan 0.000 0.503 143 A N -0.406 122.466 122.820 0.086 0.000 2.466 143 A HA 0.283 4.717 4.320 0.191 0.000 0.238 143 A C 1.195 178.816 177.584 0.061 0.000 1.074 143 A CA 0.375 52.454 52.037 0.070 0.000 0.774 143 A CB 0.130 19.163 19.000 0.057 0.000 1.015 143 A HN 0.834 nan 8.150 nan 0.000 0.498 144 N N -0.006 118.727 118.700 0.055 0.000 2.270 144 N HA 0.095 4.949 4.740 0.191 0.000 0.198 144 N C 0.059 175.591 175.510 0.036 0.000 1.117 144 N CA 0.202 53.279 53.050 0.045 0.000 0.845 144 N CB 0.094 38.608 38.487 0.046 0.000 0.980 144 N HN 0.761 nan 8.380 nan 0.000 0.486 145 R N -1.800 118.722 120.500 0.036 0.000 2.753 145 R HA 0.276 4.730 4.340 0.191 0.000 0.272 145 R C -1.180 175.138 176.300 0.029 0.000 1.034 145 R CA -0.786 55.331 56.100 0.029 0.000 0.869 145 R CB 0.942 31.258 30.300 0.026 0.000 1.264 145 R HN -0.062 nan 8.270 nan 0.000 0.481 149 G N 0.840 109.659 108.800 0.032 0.000 2.667 149 G HA2 0.433 4.508 3.960 0.191 0.000 0.250 149 G HA3 0.433 4.508 3.960 0.191 0.000 0.250 149 G C 0.381 175.306 174.900 0.041 0.000 1.212 149 G CA 0.379 45.501 45.100 0.037 0.000 0.874 149 G HN 0.356 nan 8.290 nan 0.000 0.561 150 S N 0.274 116.001 115.700 0.044 0.000 2.593 150 S HA 0.182 4.767 4.470 0.191 0.000 0.269 150 S C 0.428 175.066 174.600 0.064 0.000 1.334 150 S CA -0.570 57.659 58.200 0.047 0.000 1.015 150 S CB 0.965 64.192 63.200 0.045 0.000 0.912 150 S HN 0.561 nan 8.310 nan 0.000 0.541 151 Q N 1.606 121.445 119.800 0.065 0.000 2.474 151 Q HA 0.155 4.609 4.340 0.191 0.000 0.256 151 Q C -0.028 176.039 176.000 0.111 0.000 1.048 151 Q CA 0.135 55.993 55.803 0.093 0.000 0.922 151 Q CB 0.261 29.044 28.738 0.074 0.000 1.288 151 Q HN 0.524 nan 8.270 nan 0.000 0.484 152 Q N 1.102 121.007 119.800 0.175 0.000 2.222 152 Q HA 0.212 4.667 4.340 0.191 0.000 0.252 152 Q C 0.816 176.958 176.000 0.236 0.000 0.926 152 Q CA -0.210 55.718 55.803 0.208 0.000 0.899 152 Q CB 1.453 30.336 28.738 0.241 0.000 1.250 152 Q HN 0.612 nan 8.270 nan 0.000 0.441 153 R N 1.297 121.887 120.500 0.151 0.000 2.093 153 R HA -0.022 4.433 4.340 0.191 0.000 0.224 153 R C -0.229 176.074 176.300 0.006 0.000 1.101 153 R CA 1.077 57.158 56.100 -0.031 0.000 0.979 153 R CB 0.376 30.544 30.300 -0.220 0.000 0.877 153 R HN 0.457 nan 8.270 nan 0.000 0.441 154 Y N 0.525 120.995 120.300 0.283 0.000 2.341 154 Y HA 0.249 4.911 4.550 0.187 0.000 0.337 154 Y C -0.288 175.642 175.900 0.049 0.000 1.014 154 Y CA -1.341 56.892 58.100 0.222 0.000 1.111 154 Y CB 1.431 39.951 38.460 0.100 0.000 1.194 154 Y HN -0.045 nan 8.280 nan 0.000 0.462 155 L N 4.706 125.903 121.223 -0.044 0.000 2.540 155 L HA 0.138 4.592 4.340 0.191 0.000 0.276 155 L C -0.956 175.763 176.870 -0.250 0.000 1.212 155 L CA 0.607 55.050 54.840 -0.662 0.000 0.893 155 L CB -0.163 41.473 42.059 -0.705 0.000 1.138 155 L HN 0.529 nan 8.230 nan 0.000 0.491 156 L N 5.605 126.679 121.223 -0.249 0.000 2.330 156 L HA 0.623 5.078 4.340 0.191 0.000 0.271 156 L C -0.345 176.481 176.870 -0.074 0.000 1.013 156 L CA -0.955 53.830 54.840 -0.091 0.000 0.816 156 L CB 1.705 43.742 42.059 -0.037 0.000 1.287 156 L HN 0.675 nan 8.230 nan 0.000 0.435 157 K N 1.210 121.612 120.400 0.003 0.000 2.443 157 K HA 0.981 5.415 4.320 0.191 0.000 0.251 157 K C -1.432 175.177 176.600 0.016 0.000 0.972 157 K CA -0.806 55.499 56.287 0.030 0.000 0.833 157 K CB 2.749 35.365 32.500 0.194 0.000 1.317 157 K HN 0.626 nan 8.250 nan 0.000 0.441 158 A N 1.406 124.216 122.820 -0.016 0.000 2.609 158 A HA 0.487 4.921 4.320 0.191 0.000 0.291 158 A C -1.765 175.794 177.584 -0.041 0.000 1.096 158 A CA -1.123 50.909 52.037 -0.008 0.000 0.684 158 A CB 1.419 20.420 19.000 0.002 0.000 1.282 158 A HN 0.870 nan 8.150 nan 0.000 0.412 159 N N -0.632 118.058 118.700 -0.017 0.000 2.362 159 N HA 0.621 5.475 4.740 0.191 0.000 0.298 159 N C -1.033 174.469 175.510 -0.013 0.000 1.048 159 N CA -0.647 52.386 53.050 -0.029 0.000 0.858 159 N CB 2.443 40.925 38.487 -0.008 0.000 1.218 159 N HN 0.746 nan 8.380 nan 0.000 0.488 160 V N -0.096 119.809 119.914 -0.015 0.000 2.686 160 V HA 0.675 4.910 4.120 0.191 0.000 0.306 160 V C -2.733 173.338 176.094 -0.038 0.000 1.065 160 V CA -2.300 60.008 62.300 0.012 0.000 0.894 160 V CB 1.994 33.853 31.823 0.059 0.000 1.004 160 V HN 0.518 nan 8.190 nan 0.000 0.424 161 P HA 0.309 nan 4.420 nan 0.000 0.281 161 P C -0.399 176.824 177.300 -0.128 0.000 1.249 161 P CA -0.394 62.609 63.100 -0.161 0.000 0.810 161 P CB 1.104 32.749 31.700 -0.091 0.000 1.008 162 F N 3.137 122.841 119.950 -0.410 0.000 2.629 162 F HA 0.077 4.709 4.527 0.176 0.000 0.377 162 F C -0.587 175.139 175.800 -0.124 0.000 1.101 162 F CA 0.696 58.602 58.000 -0.156 0.000 1.301 162 F CB 0.286 39.168 39.000 -0.197 0.000 1.062 162 F HN 0.025 nan 8.300 nan 0.000 0.583 163 V N 6.306 125.644 119.914 -0.961 0.000 2.540 163 V HA 0.286 4.520 4.120 0.191 0.000 0.302 163 V C -0.294 175.052 176.094 -1.246 0.000 1.035 163 V CA -0.673 61.067 62.300 -0.933 0.000 0.873 163 V CB 1.578 32.859 31.823 -0.903 0.000 0.992 163 V HN 0.979 nan 8.190 nan 0.000 0.428 164 S N 2.337 117.566 115.700 -0.784 0.000 2.573 164 S HA 0.050 4.635 4.470 0.191 0.000 0.277 164 S C 0.772 175.210 174.600 -0.269 0.000 1.346 164 S CA -0.223 57.735 58.200 -0.403 0.000 1.034 164 S CB 0.641 63.803 63.200 -0.062 0.000 0.879 164 S HN 0.705 nan 8.310 nan 0.000 0.528 165 D N 1.950 122.302 120.400 -0.080 0.000 2.149 165 D HA -0.083 4.671 4.640 0.191 0.000 0.198 165 D C 2.224 178.516 176.300 -0.014 0.000 0.990 165 D CA 1.802 55.789 54.000 -0.022 0.000 0.839 165 D CB -0.854 39.977 40.800 0.053 0.000 0.948 165 D HN 0.738 nan 8.370 nan 0.000 0.460 166 A N 1.042 123.858 122.820 -0.007 0.000 1.902 166 A HA -0.074 4.360 4.320 0.191 0.000 0.217 166 A C 2.329 179.911 177.584 -0.003 0.000 1.181 166 A CA 2.316 54.357 52.037 0.007 0.000 0.623 166 A CB -0.679 18.328 19.000 0.013 0.000 0.818 166 A HN 0.248 nan 8.150 nan 0.000 0.443 167 A N -1.441 121.351 122.820 -0.048 0.000 1.898 167 A HA -0.156 4.279 4.320 0.191 0.000 0.216 167 A C 2.377 179.957 177.584 -0.006 0.000 1.181 167 A CA 1.571 53.583 52.037 -0.043 0.000 0.620 167 A CB -1.302 17.623 19.000 -0.125 0.000 0.819 167 A HN 0.688 nan 8.150 nan 0.000 0.442 168 c N -0.730 117.819 118.600 -0.083 0.000 2.453 168 c HA -0.042 4.643 4.570 0.191 0.000 0.277 168 c C 2.802 176.952 174.090 0.099 0.000 1.262 168 c CA 1.330 57.661 56.329 0.004 0.000 1.718 168 c CB -1.193 41.262 42.510 -0.092 0.000 2.031 168 c HN 0.698 nan 8.230 nan 0.000 0.480 169 R N 0.487 121.033 120.500 0.077 0.000 2.096 169 R HA -0.142 4.312 4.340 0.191 0.000 0.240 169 R C 2.265 178.629 176.300 0.107 0.000 1.139 169 R CA 2.348 58.512 56.100 0.107 0.000 0.952 169 R CB -0.520 29.829 30.300 0.082 0.000 0.854 169 R HN 0.537 nan 8.270 nan 0.000 0.436 170 S N 0.126 115.877 115.700 0.085 0.000 2.383 170 S HA -0.161 4.423 4.470 0.191 0.000 0.229 170 S C 1.890 176.545 174.600 0.092 0.000 1.030 170 S CA 1.635 59.881 58.200 0.077 0.000 1.002 170 S CB -0.203 63.035 63.200 0.064 0.000 0.829 170 S HN 0.654 nan 8.310 nan 0.000 0.467 171 S N 0.230 116.009 115.700 0.131 0.000 2.489 171 S HA 0.132 4.716 4.470 0.191 0.000 0.228 171 S C 0.832 175.509 174.600 0.128 0.000 0.995 171 S CA 0.117 58.396 58.200 0.132 0.000 0.934 171 S CB -0.073 63.248 63.200 0.202 0.000 0.771 171 S HN 0.253 nan 8.310 nan 0.000 0.522 172 S N 0.099 115.897 115.700 0.163 0.000 2.541 172 S HA 0.539 5.124 4.470 0.191 0.000 0.283 172 S C 0.727 175.430 174.600 0.172 0.000 1.196 172 S CA -0.658 57.686 58.200 0.240 0.000 1.062 172 S CB 1.511 64.919 63.200 0.346 0.000 1.009 172 S HN 0.307 nan 8.310 nan 0.000 0.502 173 S N 2.854 118.639 115.700 0.142 0.000 2.478 173 S HA 0.277 4.861 4.470 0.191 0.000 0.222 173 S C -0.199 174.170 174.600 -0.384 0.000 1.008 173 S CA 0.275 58.369 58.200 -0.176 0.000 0.928 173 S CB -0.132 62.853 63.200 -0.360 0.000 0.781 173 S HN 0.654 nan 8.310 nan 0.000 0.518 174 F N 0.814 120.834 119.950 0.116 0.000 2.509 174 F HA 0.495 5.139 4.527 0.196 0.000 0.334 174 F C 0.428 176.307 175.800 0.132 0.000 1.060 174 F CA -1.527 56.496 58.000 0.038 0.000 0.997 174 F CB 0.343 39.250 39.000 -0.155 0.000 1.271 174 F HN -0.137 nan 8.300 nan 0.000 0.488 175 I N 2.757 123.501 120.570 0.290 0.000 2.741 175 I HA -0.064 4.221 4.170 0.191 0.000 0.288 175 I C 0.065 176.387 176.117 0.341 0.000 1.192 175 I CA 0.416 61.867 61.300 0.252 0.000 1.426 175 I CB 0.127 38.258 38.000 0.217 0.000 1.367 175 I HN 0.384 nan 8.210 nan 0.000 0.563 176 L N 6.716 128.118 121.223 0.298 0.000 2.805 176 L HA 0.710 5.165 4.340 0.191 0.000 0.242 176 L C 0.737 177.731 176.870 0.207 0.000 1.180 176 L CA 0.380 55.410 54.840 0.317 0.000 1.001 176 L CB 1.415 43.626 42.059 0.255 0.000 1.864 176 L HN 0.669 nan 8.230 nan 0.000 0.551 177 A N -0.786 122.102 122.820 0.115 0.000 1.878 177 A HA 0.141 4.575 4.320 0.191 0.000 0.201 177 A C 1.281 178.924 177.584 0.099 0.000 1.684 177 A CA 0.394 52.493 52.037 0.105 0.000 1.113 177 A CB -0.432 18.615 19.000 0.078 0.000 1.131 177 A HN 0.761 nan 8.150 nan 0.000 0.472 178 N N 0.561 119.305 118.700 0.074 0.000 2.467 178 N HA -0.047 4.807 4.740 0.191 0.000 0.184 178 N C 0.604 176.131 175.510 0.029 0.000 1.106 178 N CA 1.053 54.123 53.050 0.034 0.000 0.892 178 N CB -0.022 38.461 38.487 -0.006 0.000 0.969 178 N HN 0.638 nan 8.380 nan 0.000 0.454 179 E N -0.394 119.887 120.200 0.135 0.000 2.489 179 E HA 0.272 4.736 4.350 0.191 0.000 0.204 179 E C -0.013 176.805 176.600 0.364 0.000 1.006 179 E CA 0.121 56.692 56.400 0.286 0.000 0.936 179 E CB 0.537 30.501 29.700 0.439 0.000 1.002 179 E HN 0.342 nan 8.360 nan 0.000 0.488 180 M N 1.352 121.109 119.600 0.261 0.000 2.393 180 M HA 0.438 5.033 4.480 0.191 0.000 0.299 180 M C -1.109 175.304 176.300 0.188 0.000 1.103 180 M CA -0.560 54.888 55.300 0.248 0.000 0.910 180 M CB 3.092 35.849 32.600 0.262 0.000 1.659 180 M HN -0.069 nan 8.290 nan 0.000 0.445 181 I N 2.028 122.712 120.570 0.191 0.000 2.406 181 I HA 0.528 4.812 4.170 0.191 0.000 0.290 181 I C -1.100 175.119 176.117 0.171 0.000 0.999 181 I CA -0.378 61.035 61.300 0.189 0.000 1.124 181 I CB 0.996 39.117 38.000 0.202 0.000 1.289 181 I HN 0.774 nan 8.210 nan 0.000 0.441 182 c N 6.192 124.817 118.600 0.042 0.000 2.365 182 c HA 0.974 5.659 4.570 0.191 0.000 0.349 182 c C 0.298 174.379 174.090 -0.016 0.000 1.191 182 c CA -0.236 56.096 56.329 0.004 0.000 2.114 182 c CB 0.697 43.105 42.510 -0.170 0.000 2.367 182 c HN 0.865 nan 8.230 nan 0.000 0.530 183 A N 1.306 124.201 122.820 0.125 0.000 2.604 183 A HA 0.972 5.407 4.320 0.191 0.000 0.295 183 A C -0.264 177.436 177.584 0.194 0.000 1.067 183 A CA 0.354 52.455 52.037 0.106 0.000 0.683 183 A CB 1.115 20.211 19.000 0.159 0.000 1.281 183 A HN 2.322 nan 8.150 nan 0.000 0.407 184 G N -0.534 108.354 108.800 0.146 0.000 2.250 184 G HA2 0.398 4.472 3.960 0.191 0.000 0.252 184 G HA3 0.398 4.472 3.960 0.191 0.000 0.252 184 G C 0.922 175.979 174.900 0.262 0.000 1.325 184 G CA 0.679 45.910 45.100 0.217 0.000 1.091 184 G HN 2.206 nan 8.290 nan 0.000 0.476 185 T N -0.784 113.751 114.554 -0.032 0.000 2.795 185 T HA -0.226 4.239 4.350 0.191 0.000 0.266 185 T C 1.239 175.932 174.700 -0.012 0.000 1.056 185 T CA 2.319 64.401 62.100 -0.030 0.000 1.141 185 T CB -0.364 68.494 68.868 -0.017 0.000 0.840 185 T HN 0.763 nan 8.240 nan 0.000 0.493 186 K N 1.429 121.831 120.400 0.004 0.000 2.485 186 K HA -0.030 4.404 4.320 0.191 0.000 0.277 186 K C 0.039 176.644 176.600 0.010 0.000 0.990 186 K CA -0.123 56.170 56.287 0.010 0.000 0.994 186 K CB 0.331 32.843 32.500 0.020 0.000 0.906 186 K HN 0.136 nan 8.250 nan 0.000 0.488 187 Q N 3.588 123.394 119.800 0.010 0.000 3.026 187 Q HA 0.066 4.520 4.340 0.191 0.000 0.258 187 Q C -1.058 174.953 176.000 0.019 0.000 1.388 187 Q CA 0.495 56.304 55.803 0.011 0.000 1.000 187 Q CB 0.047 28.791 28.738 0.010 0.000 1.634 187 Q HN 0.536 nan 8.270 nan 0.000 0.571 188 E N 1.422 121.637 120.200 0.025 0.000 2.294 188 E HA 0.359 4.824 4.350 0.191 0.000 0.272 188 E C -1.737 174.891 176.600 0.048 0.000 0.896 188 E CA -0.230 56.189 56.400 0.033 0.000 0.802 188 E CB 1.095 30.813 29.700 0.030 0.000 1.267 188 E HN 0.149 nan 8.360 nan 0.000 0.406 189 D N 1.578 122.009 120.400 0.053 0.000 2.694 189 D HA 0.172 4.927 4.640 0.191 0.000 0.260 189 D C -0.931 175.413 176.300 0.074 0.000 1.250 189 D CA -0.212 53.833 54.000 0.075 0.000 0.763 189 D CB 1.684 42.517 40.800 0.053 0.000 1.311 189 D HN 0.373 nan 8.370 nan 0.000 0.420 190 T N -1.393 113.221 114.554 0.101 0.000 2.788 190 T HA 0.600 5.064 4.350 0.191 0.000 0.287 190 T C 0.451 175.175 174.700 0.041 0.000 1.007 190 T CA -0.421 61.724 62.100 0.075 0.000 1.005 190 T CB 1.116 70.045 68.868 0.102 0.000 1.012 190 T HN 0.539 nan 8.240 nan 0.000 0.530 191 c N 0.067 118.694 118.600 0.045 0.000 3.316 191 c HA 0.456 5.140 4.570 0.191 0.000 0.360 191 c C -0.657 173.466 174.090 0.056 0.000 1.560 191 c CA -0.714 55.640 56.329 0.042 0.000 1.229 191 c CB 1.572 44.108 42.510 0.043 0.000 1.823 191 c HN 1.060 nan 8.230 nan 0.000 0.440 192 Q N 0.595 120.428 119.800 0.055 0.000 2.269 192 Q HA 0.329 4.783 4.340 0.191 0.000 0.300 192 Q C 1.042 177.090 176.000 0.081 0.000 1.070 192 Q CA 1.919 57.762 55.803 0.066 0.000 0.957 192 Q CB 0.305 29.074 28.738 0.052 0.000 1.131 192 Q HN 1.727 nan 8.270 nan 0.000 0.377 193 G N 4.617 113.474 108.800 0.096 0.000 2.194 193 G HA2 -0.216 3.858 3.960 0.191 0.000 0.236 193 G HA3 -0.216 3.858 3.960 0.191 0.000 0.236 193 G C 0.397 175.375 174.900 0.130 0.000 0.987 193 G CA 0.264 45.427 45.100 0.105 0.000 0.635 193 G HN 0.696 nan 8.290 nan 0.000 0.520 194 D N 0.969 121.441 120.400 0.119 0.000 2.347 194 D HA 0.154 4.908 4.640 0.191 0.000 0.213 194 D C 1.431 177.800 176.300 0.116 0.000 0.985 194 D CA 0.744 54.818 54.000 0.125 0.000 0.879 194 D CB 0.039 40.899 40.800 0.100 0.000 0.919 194 D HN 0.374 nan 8.370 nan 0.000 0.526 195 S N -0.545 115.220 115.700 0.108 0.000 2.573 195 S HA 0.263 4.847 4.470 0.191 0.000 0.297 195 S C 1.586 176.198 174.600 0.021 0.000 1.280 195 S CA 0.854 59.111 58.200 0.094 0.000 1.061 195 S CB 0.906 64.196 63.200 0.149 0.000 0.812 195 S HN 0.485 nan 8.310 nan 0.000 0.500 196 G N 2.226 111.030 108.800 0.006 0.000 2.268 196 G HA2 -0.200 3.875 3.960 0.191 0.000 0.240 196 G HA3 -0.200 3.875 3.960 0.191 0.000 0.240 196 G C 0.462 175.406 174.900 0.074 0.000 1.010 196 G CA -0.010 45.088 45.100 -0.004 0.000 0.618 196 G HN 1.153 nan 8.290 nan 0.000 0.516 197 G N 1.281 110.152 108.800 0.118 0.000 2.636 197 G HA2 0.533 4.608 3.960 0.191 0.000 0.246 197 G HA3 0.533 4.608 3.960 0.191 0.000 0.246 197 G C -1.815 173.181 174.900 0.160 0.000 1.216 197 G CA 0.002 45.195 45.100 0.154 0.000 0.854 197 G HN 0.409 nan 8.290 nan 0.000 0.572 198 P HA 0.258 nan 4.420 nan 0.000 0.282 198 P C -0.701 176.725 177.300 0.209 0.000 1.249 198 P CA -0.478 62.722 63.100 0.167 0.000 0.806 198 P CB 1.528 33.285 31.700 0.096 0.000 0.984 199 M N 4.480 124.115 119.600 0.059 0.000 2.205 199 M HA 0.552 5.146 4.480 0.191 0.000 0.344 199 M C -1.398 174.801 176.300 -0.169 0.000 1.085 199 M CA -0.656 54.517 55.300 -0.212 0.000 1.001 199 M CB 0.376 32.652 32.600 -0.540 0.000 1.626 199 M HN 0.336 nan 8.290 nan 0.000 0.442 200 F N 2.423 122.237 119.950 -0.227 0.000 2.685 200 F HA 0.898 5.515 4.527 0.149 0.000 0.315 200 F C -1.200 174.658 175.800 0.096 0.000 1.126 200 F CA -1.055 56.864 58.000 -0.135 0.000 0.950 200 F CB 1.175 40.030 39.000 -0.241 0.000 1.360 200 F HN 0.717 nan 8.300 nan 0.000 0.469 201 R N -0.232 120.530 120.500 0.437 0.000 2.826 201 R HA 0.565 5.019 4.340 0.191 0.000 0.269 201 R C -1.750 174.797 176.300 0.412 0.000 1.031 201 R CA -1.390 54.992 56.100 0.471 0.000 0.900 201 R CB 0.891 31.409 30.300 0.363 0.000 1.318 201 R HN 0.375 nan 8.270 nan 0.000 0.447 202 K N 0.912 121.404 120.400 0.154 0.000 2.144 202 K HA 0.145 4.579 4.320 0.191 0.000 0.270 202 K C -0.379 176.053 176.600 -0.281 0.000 1.005 202 K CA -0.204 56.010 56.287 -0.123 0.000 0.932 202 K CB 1.331 33.697 32.500 -0.224 0.000 1.021 202 K HN 0.759 nan 8.250 nan 0.000 0.462 203 D N 0.888 121.025 120.400 -0.439 0.000 2.373 203 D HA 0.011 4.766 4.640 0.191 0.000 0.265 203 D C 0.833 176.988 176.300 -0.241 0.000 1.316 203 D CA 0.613 54.143 54.000 -0.784 0.000 1.005 203 D CB -0.921 39.437 40.800 -0.738 0.000 0.936 203 D HN 0.339 nan 8.370 nan 0.000 0.299 204 A N -0.102 122.696 122.820 -0.037 0.000 2.338 204 A HA -0.330 4.105 4.320 0.191 0.000 0.332 204 A C 0.884 178.410 177.584 -0.097 0.000 1.449 204 A CA 2.338 54.343 52.037 -0.053 0.000 1.269 204 A CB -2.010 16.963 19.000 -0.043 0.000 0.698 204 A HN 0.733 nan 8.150 nan 0.000 0.395 205 D N -1.914 118.406 120.400 -0.133 0.000 2.800 205 D HA -0.143 4.611 4.640 0.191 0.000 0.232 205 D C -0.152 175.987 176.300 -0.268 0.000 1.137 205 D CA 1.807 55.690 54.000 -0.195 0.000 0.718 205 D CB -1.252 39.457 40.800 -0.151 0.000 1.084 205 D HN 0.862 nan 8.370 nan 0.000 0.432 206 E N -0.774 119.277 120.200 -0.250 0.000 2.244 206 E HA 0.438 4.902 4.350 0.191 0.000 0.266 206 E C -0.125 176.350 176.600 -0.207 0.000 0.914 206 E CA -1.005 55.249 56.400 -0.244 0.000 0.794 206 E CB 0.721 30.352 29.700 -0.115 0.000 1.210 206 E HN 0.170 nan 8.360 nan 0.000 0.414 207 W N 1.491 122.777 121.300 -0.022 0.000 2.181 207 W HA 0.279 5.072 4.660 0.221 0.000 0.335 207 W C -0.045 176.385 176.519 -0.149 0.000 1.310 207 W CA -0.285 57.033 57.345 -0.044 0.000 1.226 207 W CB 0.590 30.014 29.460 -0.061 0.000 1.155 207 W HN 0.107 nan 8.180 nan 0.000 0.565 208 V N 3.790 123.788 119.914 0.141 0.000 2.760 208 V HA 0.254 4.489 4.120 0.191 0.000 0.309 208 V C -0.793 175.319 176.094 0.030 0.000 1.077 208 V CA -0.990 61.306 62.300 -0.008 0.000 0.910 208 V CB 1.850 33.593 31.823 -0.133 0.000 1.008 208 V HN 0.543 nan 8.190 nan 0.000 0.424 209 Q N 3.463 123.245 119.800 -0.030 0.000 2.294 209 Q HA 0.423 4.878 4.340 0.191 0.000 0.257 209 Q C 0.356 176.344 176.000 -0.021 0.000 0.955 209 Q CA 0.060 55.846 55.803 -0.028 0.000 0.936 209 Q CB 1.727 30.425 28.738 -0.066 0.000 1.188 209 Q HN 0.920 nan 8.270 nan 0.000 0.420 210 V N 0.797 120.661 119.914 -0.084 0.000 3.523 210 V HA 0.554 4.788 4.120 0.191 0.000 0.255 210 V C 0.461 176.474 176.094 -0.135 0.000 1.226 210 V CA 0.708 62.928 62.300 -0.133 0.000 1.092 210 V CB 0.578 32.239 31.823 -0.269 0.000 0.817 210 V HN 0.587 nan 8.190 nan 0.000 0.458 211 G N -0.140 108.580 108.800 -0.133 0.000 2.672 211 G HA2 0.742 4.817 3.960 0.191 0.000 0.292 211 G HA3 0.742 4.817 3.960 0.191 0.000 0.292 211 G C -1.612 173.346 174.900 0.097 0.000 1.375 211 G CA -0.872 44.218 45.100 -0.017 0.000 0.890 211 G HN 0.191 nan 8.290 nan 0.000 0.476 212 I N 0.805 121.495 120.570 0.201 0.000 2.436 212 I HA 0.256 4.541 4.170 0.191 0.000 0.289 212 I C 0.089 176.360 176.117 0.258 0.000 1.010 212 I CA -1.076 60.343 61.300 0.197 0.000 1.098 212 I CB 2.278 40.364 38.000 0.143 0.000 1.266 212 I HN 0.123 nan 8.210 nan 0.000 0.434 213 V N 5.152 125.209 119.914 0.238 0.000 2.509 213 V HA -0.045 4.189 4.120 0.191 0.000 0.297 213 V C 0.864 176.983 176.094 0.041 0.000 1.014 213 V CA 0.799 63.136 62.300 0.062 0.000 1.127 213 V CB 0.710 32.594 31.823 0.102 0.000 0.925 213 V HN 0.990 nan 8.190 nan 0.000 0.480 214 S N 4.983 120.642 115.700 -0.069 0.000 3.249 214 S HA 0.341 4.925 4.470 0.191 0.000 0.237 214 S C -0.106 174.636 174.600 0.237 0.000 1.007 214 S CA 0.022 58.338 58.200 0.195 0.000 0.811 214 S CB 0.586 63.931 63.200 0.242 0.000 0.832 214 S HN 0.884 nan 8.310 nan 0.000 0.573 215 W N -0.051 121.158 121.300 -0.151 0.000 2.989 215 W HA 0.642 5.427 4.660 0.208 0.000 0.344 215 W C -0.666 175.757 176.519 -0.161 0.000 1.233 215 W CA -0.618 56.622 57.345 -0.174 0.000 1.187 215 W CB 0.363 29.700 29.460 -0.205 0.000 1.443 215 W HN 0.523 nan 8.180 nan 0.000 0.573 216 G N 0.370 109.237 108.800 0.111 0.000 2.601 216 G HA2 0.449 4.523 3.960 0.191 0.000 0.291 216 G HA3 0.449 4.523 3.960 0.191 0.000 0.291 216 G C -1.787 173.207 174.900 0.157 0.000 1.456 216 G CA -0.879 44.216 45.100 -0.008 0.000 0.804 216 G HN 0.484 nan 8.290 nan 0.000 0.499 220 c N 0.047 118.657 118.600 0.015 0.000 2.446 220 c HA 0.741 5.426 4.570 0.191 0.000 0.329 220 c C 1.021 175.113 174.090 0.004 0.000 1.166 220 c CA 0.514 56.849 56.329 0.011 0.000 1.341 220 c CB 0.150 42.672 42.510 0.020 0.000 1.970 220 c HN 2.479 nan 8.230 nan 0.000 0.452 221 A N 2.731 125.549 122.820 -0.002 0.000 2.783 221 A HA -0.208 4.226 4.320 0.191 0.000 0.292 221 A C 1.380 178.947 177.584 -0.029 0.000 1.495 221 A CA 1.476 53.506 52.037 -0.011 0.000 0.787 221 A CB -1.237 17.765 19.000 0.004 0.000 1.017 221 A HN 0.929 nan 8.150 nan 0.000 0.516 222 R N -0.677 119.799 120.500 -0.040 0.000 1.583 222 R HA 0.290 4.744 4.340 0.191 0.000 0.125 222 R C 2.183 178.431 176.300 -0.086 0.000 0.977 222 R CA 0.597 56.670 56.100 -0.045 0.000 1.738 222 R CB -0.857 29.427 30.300 -0.028 0.000 0.679 222 R HN 1.425 nan 8.270 nan 0.000 0.652 223 G N 2.007 110.692 108.800 -0.191 0.000 2.340 223 G HA2 -0.306 3.769 3.960 0.191 0.000 0.302 223 G HA3 -0.306 3.769 3.960 0.191 0.000 0.302 223 G C 0.048 174.722 174.900 -0.377 0.000 1.027 223 G CA 1.401 46.365 45.100 -0.227 0.000 0.695 223 G HN 0.194 nan 8.290 nan 0.000 0.541 224 K N -0.769 119.373 120.400 -0.429 0.000 2.259 224 K HA 0.638 5.073 4.320 0.191 0.000 0.249 224 K C -0.776 175.482 176.600 -0.570 0.000 0.942 224 K CA -0.766 55.291 56.287 -0.383 0.000 0.816 224 K CB 1.685 34.110 32.500 -0.125 0.000 1.155 224 K HN 0.150 nan 8.250 nan 0.000 0.428 225 Y N -0.954 119.324 120.300 -0.037 0.000 2.650 225 Y HA 0.536 5.195 4.550 0.183 0.000 0.331 225 Y C 1.123 176.960 175.900 -0.104 0.000 1.082 225 Y CA -0.911 57.159 58.100 -0.050 0.000 1.171 225 Y CB 1.118 39.542 38.460 -0.060 0.000 1.326 225 Y HN 0.675 nan 8.280 nan 0.000 0.513 226 G N 0.077 108.951 108.800 0.123 0.000 2.400 226 G HA2 0.523 4.597 3.960 0.191 0.000 0.301 226 G HA3 0.523 4.597 3.960 0.191 0.000 0.301 226 G C -1.542 173.230 174.900 -0.212 0.000 1.154 226 G CA -0.496 44.544 45.100 -0.099 0.000 0.852 226 G HN 0.376 nan 8.290 nan 0.000 0.511 227 V N 1.811 121.322 119.914 -0.671 0.000 2.448 227 V HA 0.486 4.720 4.120 0.191 0.000 0.295 227 V C -1.082 174.609 176.094 -0.673 0.000 1.025 227 V CA -0.707 61.182 62.300 -0.685 0.000 0.859 227 V CB 0.854 31.838 31.823 -1.398 0.000 0.988 227 V HN 0.648 nan 8.190 nan 0.000 0.431 228 Y N 0.727 120.957 120.300 -0.118 0.000 2.499 228 Y HA 0.500 5.034 4.550 -0.026 0.000 0.347 228 Y C 0.817 176.770 175.900 0.088 0.000 0.987 228 Y CA -0.916 57.181 58.100 -0.004 0.000 1.044 228 Y CB 1.866 40.307 38.460 -0.032 0.000 1.245 228 Y HN 0.551 nan 8.280 nan 0.000 0.461 229 T N 1.654 116.376 114.554 0.281 0.000 2.888 229 T HA 0.008 4.472 4.350 0.191 0.000 0.301 229 T C 0.048 174.938 174.700 0.316 0.000 1.001 229 T CA -0.287 62.007 62.100 0.322 0.000 1.147 229 T CB 0.145 69.178 68.868 0.274 0.000 0.931 229 T HN 0.551 nan 8.240 nan 0.000 0.541 230 E N 3.431 123.851 120.200 0.367 0.000 1.865 230 E HA 0.169 4.634 4.350 0.191 0.000 0.269 230 E C 0.873 177.610 176.600 0.228 0.000 1.177 230 E CA -0.393 56.142 56.400 0.225 0.000 0.932 230 E CB 0.017 29.812 29.700 0.159 0.000 1.066 230 E HN 0.438 nan 8.360 nan 0.000 0.405 231 V N 3.318 123.335 119.914 0.172 0.000 2.392 231 V HA -0.317 3.918 4.120 0.191 0.000 0.249 231 V C 2.276 178.404 176.094 0.057 0.000 1.059 231 V CA 2.186 64.572 62.300 0.143 0.000 1.051 231 V CB -0.604 31.257 31.823 0.063 0.000 0.658 231 V HN 0.781 nan 8.190 nan 0.000 0.455 232 S N -0.607 115.101 115.700 0.013 0.000 2.400 232 S HA -0.254 4.331 4.470 0.191 0.000 0.232 232 S C 1.879 176.417 174.600 -0.103 0.000 1.025 232 S CA 1.955 60.137 58.200 -0.029 0.000 0.993 232 S CB -0.878 62.309 63.200 -0.021 0.000 0.808 232 S HN 0.586 nan 8.310 nan 0.000 0.478 233 T N 1.301 115.732 114.554 -0.205 0.000 2.867 233 T HA 0.093 4.558 4.350 0.191 0.000 0.268 233 T C 0.779 175.173 174.700 -0.510 0.000 1.057 233 T CA 1.212 63.052 62.100 -0.433 0.000 1.136 233 T CB -0.399 68.055 68.868 -0.690 0.000 0.874 233 T HN 0.544 nan 8.240 nan 0.000 0.466 234 F N 0.465 120.377 119.950 -0.064 0.000 2.695 234 F HA 0.528 5.164 4.527 0.182 0.000 0.303 234 F C 2.090 177.711 175.800 -0.298 0.000 1.091 234 F CA -0.722 57.167 58.000 -0.184 0.000 1.300 234 F CB -0.532 38.263 39.000 -0.342 0.000 1.071 234 F HN 0.065 nan 8.300 nan 0.000 0.578 235 A N -0.253 122.524 122.820 -0.072 0.000 1.908 235 A HA -0.170 4.264 4.320 0.191 0.000 0.218 235 A C 2.414 179.946 177.584 -0.087 0.000 1.181 235 A CA 2.241 54.225 52.037 -0.088 0.000 0.627 235 A CB -0.908 18.073 19.000 -0.031 0.000 0.818 235 A HN 0.279 nan 8.150 nan 0.000 0.445 236 S N -0.271 115.398 115.700 -0.053 0.000 2.368 236 S HA -0.008 4.576 4.470 0.191 0.000 0.224 236 S C 2.311 176.892 174.600 -0.032 0.000 1.029 236 S CA 1.123 59.307 58.200 -0.026 0.000 0.988 236 S CB -0.443 62.754 63.200 -0.005 0.000 0.838 236 S HN 0.801 nan 8.310 nan 0.000 0.462 237 A N 1.309 124.109 122.820 -0.032 0.000 1.933 237 A HA -0.023 4.412 4.320 0.191 0.000 0.218 237 A C 2.047 179.510 177.584 -0.202 0.000 1.175 237 A CA 1.089 53.130 52.037 0.007 0.000 0.628 237 A CB -0.666 18.453 19.000 0.198 0.000 0.814 237 A HN 0.484 nan 8.150 nan 0.000 0.444 238 I N -0.315 119.936 120.570 -0.532 0.000 2.179 238 I HA -0.268 4.016 4.170 0.191 0.000 0.242 238 I C 2.972 178.912 176.117 -0.294 0.000 1.088 238 I CA 1.062 61.928 61.300 -0.723 0.000 1.357 238 I CB -0.326 37.174 38.000 -0.834 0.000 1.051 238 I HN 0.350 nan 8.210 nan 0.000 0.409 239 A N -0.287 122.466 122.820 -0.112 0.000 1.902 239 A HA -0.242 4.192 4.320 0.191 0.000 0.217 239 A C 2.489 180.094 177.584 0.035 0.000 1.181 239 A CA 2.220 54.280 52.037 0.039 0.000 0.623 239 A CB -0.791 18.247 19.000 0.064 0.000 0.818 239 A HN 0.411 nan 8.150 nan 0.000 0.443 240 S N -0.438 115.273 115.700 0.019 0.000 2.383 240 S HA 0.010 4.595 4.470 0.191 0.000 0.227 240 S C 2.154 176.795 174.600 0.069 0.000 1.026 240 S CA 1.451 59.681 58.200 0.050 0.000 0.981 240 S CB -0.464 62.770 63.200 0.058 0.000 0.818 240 S HN 0.802 nan 8.310 nan 0.000 0.472 241 A N 1.431 124.302 122.820 0.084 0.000 1.902 241 A HA 0.186 4.621 4.320 0.191 0.000 0.217 241 A C 2.484 180.120 177.584 0.087 0.000 1.181 241 A CA 1.856 53.970 52.037 0.128 0.000 0.623 241 A CB -1.419 17.741 19.000 0.267 0.000 0.818 241 A HN 0.793 nan 8.150 nan 0.000 0.443 242 A N -0.362 122.494 122.820 0.061 0.000 1.933 242 A HA -0.166 4.268 4.320 0.191 0.000 0.218 242 A C 2.230 179.871 177.584 0.094 0.000 1.175 242 A CA 1.697 53.791 52.037 0.095 0.000 0.628 242 A CB -0.488 18.628 19.000 0.195 0.000 0.814 242 A HN 0.572 nan 8.150 nan 0.000 0.444 243 R N -0.075 120.473 120.500 0.080 0.000 2.148 243 R HA -0.122 4.333 4.340 0.191 0.000 0.227 243 R C 2.042 178.375 176.300 0.055 0.000 1.103 243 R CA 1.994 58.132 56.100 0.064 0.000 0.983 243 R CB -0.408 29.924 30.300 0.055 0.000 0.874 243 R HN 0.630 nan 8.270 nan 0.000 0.451 244 T N -1.876 112.712 114.554 0.057 0.000 3.081 244 T HA 0.153 4.617 4.350 0.191 0.000 0.255 244 T C 1.171 175.899 174.700 0.046 0.000 1.113 244 T CA -0.076 62.053 62.100 0.049 0.000 1.082 244 T CB 0.013 68.912 68.868 0.051 0.000 0.939 244 T HN 0.029 nan 8.240 nan 0.000 0.506 245 L N 0.000 121.255 121.223 0.053 0.000 2.949 245 L HA 0.000 4.454 4.340 0.191 0.000 0.249 245 L CA 0.000 54.868 54.840 0.047 0.000 0.813 245 L CB 0.000 42.092 42.059 0.056 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502