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 2vss_1_B DATA FIRST_RESID 4 DATA SEQUENCE YEGRWKTVKV EIEDGIAFVI LNRPEKRNAM SPTLNREMID VLETLEQDPA DATA SEQUENCE AGVLVLTGAG EAWTAGMDLK EYFREVDAGP EILQEKIRRE ASQWQWKLLR DATA SEQUENCE MYAKPTIAMV NGWCFGGGFS PLVACDLAIC ADEATFGLSE INWGIPPGNL DATA SEQUENCE VSKAMADTVG HRQSLYYIMT GKTFGGQKAA EMGLVNESVP LAQLREVTIE DATA SEQUENCE LARNLLEKNP VVLRAAKHGF KRCRELTWEQ NEDYLYAKLD QSRLLDTE 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.825 175.900 -0.124 0.000 1.272 4 Y CA 0.000 58.033 58.100 -0.111 0.000 1.940 4 Y CB 0.000 38.522 38.460 0.103 0.000 1.050 5 E N 1.838 122.058 120.200 0.034 0.000 2.493 5 E HA 0.394 4.745 4.350 0.001 0.000 0.255 5 E C 1.311 177.889 176.600 -0.036 0.000 0.999 5 E CA 1.400 57.811 56.400 0.019 0.000 0.934 5 E CB 0.162 29.860 29.700 -0.003 0.000 0.940 5 E HN 0.497 nan 8.360 nan 0.000 0.473 6 G N 4.519 113.313 108.800 -0.010 0.000 2.341 6 G HA2 -0.384 3.576 3.960 0.001 0.000 0.292 6 G HA3 -0.384 3.576 3.960 0.001 0.000 0.292 6 G C 0.849 175.678 174.900 -0.118 0.000 1.021 6 G CA 0.881 45.959 45.100 -0.037 0.000 0.905 6 G HN 0.639 nan 8.290 nan 0.000 0.508 7 R N -1.431 118.927 120.500 -0.236 0.000 2.237 7 R HA 0.216 4.556 4.340 0.001 0.000 0.195 7 R C 0.427 176.345 176.300 -0.637 0.000 0.956 7 R CA 0.184 55.958 56.100 -0.543 0.000 1.029 7 R CB 0.197 29.920 30.300 -0.962 0.000 0.972 7 R HN 0.387 nan 8.270 nan 0.000 0.493 8 W N 0.947 122.245 121.300 -0.004 0.000 2.702 8 W HA 0.300 4.960 4.660 0.000 0.000 0.331 8 W C 0.235 176.732 176.519 -0.036 0.000 1.049 8 W CA -0.975 56.350 57.345 -0.033 0.000 1.230 8 W CB 1.592 31.012 29.460 -0.066 0.000 1.408 8 W HN -0.070 nan 8.180 nan 0.000 0.492 9 K N 0.289 120.792 120.400 0.171 0.000 2.097 9 K HA -0.117 4.203 4.320 0.001 0.000 0.205 9 K C 1.671 178.312 176.600 0.068 0.000 1.050 9 K CA 1.915 58.253 56.287 0.085 0.000 0.938 9 K CB 0.009 32.541 32.500 0.052 0.000 0.718 9 K HN 0.450 nan 8.250 nan 0.000 0.442 10 T N -2.978 111.613 114.554 0.062 0.000 3.040 10 T HA 0.265 4.615 4.350 0.001 0.000 0.266 10 T C 0.153 174.818 174.700 -0.058 0.000 1.005 10 T CA -0.557 61.536 62.100 -0.011 0.000 0.906 10 T CB 0.336 69.173 68.868 -0.052 0.000 1.082 10 T HN -0.161 nan 8.240 nan 0.000 0.531 11 V N 0.604 120.511 119.914 -0.013 0.000 2.925 11 V HA 0.619 4.740 4.120 0.001 0.000 0.311 11 V C -0.873 175.277 176.094 0.094 0.000 1.104 11 V CA -1.230 61.020 62.300 -0.083 0.000 0.954 11 V CB 2.430 34.041 31.823 -0.354 0.000 1.022 11 V HN 0.239 nan 8.190 nan 0.000 0.427 12 K N 1.711 122.142 120.400 0.051 0.000 2.259 12 K HA 0.828 5.149 4.320 0.001 0.000 0.252 12 K C -1.649 175.013 176.600 0.103 0.000 0.936 12 K CA -0.516 55.852 56.287 0.135 0.000 0.810 12 K CB 2.149 34.699 32.500 0.083 0.000 1.143 12 K HN 0.494 nan 8.250 nan 0.000 0.427 13 V N 3.574 123.603 119.914 0.192 0.000 2.487 13 V HA 0.314 4.435 4.120 0.001 0.000 0.298 13 V C -0.989 175.213 176.094 0.180 0.000 1.028 13 V CA -0.725 61.643 62.300 0.113 0.000 0.860 13 V CB 1.590 33.409 31.823 -0.008 0.000 0.991 13 V HN 0.802 nan 8.190 nan 0.000 0.427 14 E N 5.239 125.549 120.200 0.184 0.000 2.207 14 E HA 0.477 4.827 4.350 0.001 0.000 0.250 14 E C -0.923 175.835 176.600 0.264 0.000 0.890 14 E CA -0.350 56.178 56.400 0.212 0.000 0.749 14 E CB 1.862 31.652 29.700 0.150 0.000 1.193 14 E HN 0.584 nan 8.360 nan 0.000 0.423 15 I N 2.386 123.100 120.570 0.240 0.000 2.416 15 I HA 0.114 4.284 4.170 0.001 0.000 0.288 15 I C 0.346 176.579 176.117 0.194 0.000 1.051 15 I CA 0.136 61.565 61.300 0.216 0.000 1.375 15 I CB 0.702 38.833 38.000 0.219 0.000 1.407 15 I HN 0.511 nan 8.210 nan 0.000 0.516 16 E N 6.712 127.034 120.200 0.203 0.000 2.675 16 E HA 0.115 4.465 4.350 0.001 0.000 0.236 16 E C -1.168 175.515 176.600 0.138 0.000 1.059 16 E CA -0.490 56.023 56.400 0.190 0.000 0.775 16 E CB 0.322 30.208 29.700 0.310 0.000 1.356 16 E HN 0.524 nan 8.360 nan 0.000 0.403 17 D N 3.332 123.792 120.400 0.101 0.000 2.803 17 D HA -0.220 4.420 4.640 0.001 0.000 0.233 17 D C 0.784 177.122 176.300 0.064 0.000 1.182 17 D CA 1.681 55.725 54.000 0.074 0.000 0.726 17 D CB -1.002 39.838 40.800 0.067 0.000 0.987 17 D HN 0.969 nan 8.370 nan 0.000 0.412 18 G N -0.580 108.256 108.800 0.061 0.000 2.241 18 G HA2 -0.329 3.632 3.960 0.001 0.000 0.244 18 G HA3 -0.329 3.632 3.960 0.001 0.000 0.244 18 G C 0.414 175.325 174.900 0.019 0.000 0.998 18 G CA 0.219 45.343 45.100 0.041 0.000 0.621 18 G HN 0.532 nan 8.290 nan 0.000 0.519 19 I N 1.813 122.390 120.570 0.011 0.000 2.330 19 I HA 0.626 4.796 4.170 0.001 0.000 0.289 19 I C 0.530 176.589 176.117 -0.096 0.000 1.001 19 I CA -0.458 60.785 61.300 -0.095 0.000 1.193 19 I CB 1.870 39.768 38.000 -0.170 0.000 1.345 19 I HN 0.267 nan 8.210 nan 0.000 0.461 20 A N 7.243 129.992 122.820 -0.118 0.000 2.260 20 A HA 0.590 4.910 4.320 0.001 0.000 0.312 20 A C -0.703 176.801 177.584 -0.132 0.000 1.321 20 A CA -0.246 51.769 52.037 -0.036 0.000 0.928 20 A CB -0.207 18.789 19.000 -0.007 0.000 1.158 20 A HN 0.547 nan 8.150 nan 0.000 0.542 21 F N 2.366 122.329 119.950 0.023 0.000 2.424 21 F HA 0.381 4.908 4.527 0.001 0.000 0.356 21 F C 0.310 176.099 175.800 -0.019 0.000 1.110 21 F CA 0.123 58.133 58.000 0.015 0.000 1.161 21 F CB 1.588 40.605 39.000 0.028 0.000 1.115 21 F HN 0.267 nan 8.300 nan 0.000 0.507 22 V N 6.180 126.145 119.914 0.086 0.000 2.357 22 V HA 0.390 4.510 4.120 0.001 0.000 0.284 22 V C -0.062 176.022 176.094 -0.016 0.000 1.018 22 V CA -0.697 61.583 62.300 -0.034 0.000 0.841 22 V CB 1.361 33.098 31.823 -0.144 0.000 0.991 22 V HN 0.485 nan 8.190 nan 0.000 0.437 23 I N 5.625 126.173 120.570 -0.038 0.000 2.382 23 I HA 0.354 4.525 4.170 0.001 0.000 0.285 23 I C -0.054 175.993 176.117 -0.116 0.000 1.007 23 I CA -0.509 60.770 61.300 -0.036 0.000 1.142 23 I CB 1.454 39.464 38.000 0.017 0.000 1.289 23 I HN 0.370 nan 8.210 nan 0.000 0.453 24 L N 6.217 127.332 121.223 -0.180 0.000 2.628 24 L HA 0.002 4.342 4.340 0.001 0.000 0.274 24 L C 0.738 177.539 176.870 -0.115 0.000 1.209 24 L CA 0.648 55.363 54.840 -0.207 0.000 0.930 24 L CB -0.286 41.601 42.059 -0.287 0.000 1.183 24 L HN 0.743 nan 8.230 nan 0.000 0.492 25 N N 4.178 122.823 118.700 -0.092 0.000 2.696 25 N HA 0.237 4.977 4.740 0.001 0.000 0.308 25 N C -0.453 175.041 175.510 -0.028 0.000 1.915 25 N CA -0.386 52.641 53.050 -0.040 0.000 0.906 25 N CB 0.366 38.844 38.487 -0.014 0.000 1.284 25 N HN 0.593 nan 8.380 nan 0.000 0.488 26 R N 1.101 121.583 120.500 -0.030 0.000 2.738 26 R HA 0.229 4.570 4.340 0.001 0.000 0.280 26 R C -1.921 174.378 176.300 -0.001 0.000 1.456 26 R CA -1.208 54.883 56.100 -0.015 0.000 1.612 26 R CB 1.173 31.460 30.300 -0.022 0.000 1.286 26 R HN 0.306 nan 8.270 nan 0.000 0.660 27 P HA -0.114 nan 4.420 nan 0.000 0.221 27 P C 0.497 177.815 177.300 0.031 0.000 1.150 27 P CA 1.060 64.178 63.100 0.031 0.000 0.800 27 P CB 0.552 32.273 31.700 0.035 0.000 0.787 28 E N 0.384 120.594 120.200 0.018 0.000 2.160 28 E HA -0.133 4.217 4.350 0.001 0.000 0.195 28 E C 1.438 178.041 176.600 0.005 0.000 0.991 28 E CA 1.149 57.557 56.400 0.014 0.000 0.810 28 E CB -0.513 29.193 29.700 0.009 0.000 0.742 28 E HN 0.194 nan 8.360 nan 0.000 0.466 29 K N 0.254 120.654 120.400 0.000 0.000 2.440 29 K HA 0.174 4.495 4.320 0.001 0.000 0.206 29 K C -0.277 176.315 176.600 -0.013 0.000 1.025 29 K CA -0.273 56.006 56.287 -0.013 0.000 1.135 29 K CB 0.719 33.209 32.500 -0.015 0.000 0.856 29 K HN -0.077 nan 8.250 nan 0.000 0.502 30 R N 1.170 121.676 120.500 0.011 0.000 3.641 30 R HA -0.180 4.161 4.340 0.001 0.000 0.286 30 R C -0.478 175.851 176.300 0.047 0.000 1.153 30 R CA 0.546 56.674 56.100 0.046 0.000 0.775 30 R CB -2.811 27.493 30.300 0.007 0.000 1.215 30 R HN 0.414 nan 8.270 nan 0.000 0.474 31 N N -3.087 115.621 118.700 0.012 0.000 2.714 31 N HA -0.227 4.514 4.740 0.001 0.000 0.250 31 N C 0.255 175.749 175.510 -0.026 0.000 1.117 31 N CA 1.353 54.387 53.050 -0.027 0.000 0.719 31 N CB -1.317 37.133 38.487 -0.061 0.000 1.081 31 N HN 0.705 nan 8.380 nan 0.000 0.557 32 A N 0.243 123.057 122.820 -0.010 0.000 2.565 32 A HA 0.205 4.526 4.320 0.001 0.000 0.237 32 A C 1.008 178.593 177.584 0.000 0.000 1.053 32 A CA 0.373 52.406 52.037 -0.007 0.000 0.755 32 A CB 0.129 19.111 19.000 -0.029 0.000 0.980 32 A HN 0.314 nan 8.150 nan 0.000 0.506 33 M N 4.002 123.620 119.600 0.030 0.000 2.435 33 M HA 0.156 4.636 4.480 0.001 0.000 0.344 33 M C 0.621 176.967 176.300 0.077 0.000 1.329 33 M CA -0.084 55.258 55.300 0.071 0.000 1.320 33 M CB 0.140 32.835 32.600 0.157 0.000 1.309 33 M HN 0.852 nan 8.290 nan 0.000 0.451 34 S N 2.451 118.183 115.700 0.052 0.000 2.645 34 S HA 0.418 4.888 4.470 0.001 0.000 0.266 34 S C -2.021 172.633 174.600 0.090 0.000 1.258 34 S CA -1.200 57.042 58.200 0.071 0.000 0.990 34 S CB 0.489 63.713 63.200 0.040 0.000 0.967 34 S HN 0.328 nan 8.310 nan 0.000 0.556 35 P HA -0.055 nan 4.420 nan 0.000 0.216 35 P C 1.435 178.763 177.300 0.046 0.000 1.150 35 P CA 1.412 64.566 63.100 0.091 0.000 0.837 35 P CB -0.448 31.296 31.700 0.074 0.000 0.786 36 T N 0.291 114.860 114.554 0.025 0.000 2.635 36 T HA -0.212 4.139 4.350 0.001 0.000 0.267 36 T C 1.740 176.418 174.700 -0.037 0.000 1.040 36 T CA 1.349 63.451 62.100 0.003 0.000 1.156 36 T CB -1.124 67.748 68.868 0.007 0.000 0.863 36 T HN 0.090 nan 8.240 nan 0.000 0.430 37 L N 1.211 122.398 121.223 -0.060 0.000 2.046 37 L HA -0.154 4.186 4.340 0.001 0.000 0.208 37 L C 2.279 178.984 176.870 -0.276 0.000 1.077 37 L CA 1.459 56.198 54.840 -0.168 0.000 0.747 37 L CB -0.429 41.544 42.059 -0.142 0.000 0.896 37 L HN 0.151 nan 8.230 nan 0.000 0.432 38 N N 0.307 118.959 118.700 -0.081 0.000 2.069 38 N HA -0.211 4.529 4.740 0.001 0.000 0.191 38 N C 1.884 177.344 175.510 -0.083 0.000 1.031 38 N CA 1.615 54.680 53.050 0.025 0.000 0.852 38 N CB -0.347 38.302 38.487 0.269 0.000 1.018 38 N HN 0.410 nan 8.380 nan 0.000 0.423 39 R N 0.879 121.348 120.500 -0.051 0.000 2.115 39 R HA 0.018 4.359 4.340 0.001 0.000 0.226 39 R C 1.884 178.121 176.300 -0.106 0.000 1.100 39 R CA 0.824 56.901 56.100 -0.039 0.000 0.980 39 R CB -0.035 30.267 30.300 0.003 0.000 0.875 39 R HN 0.445 nan 8.270 nan 0.000 0.445 40 E N -0.012 120.078 120.200 -0.183 0.000 2.107 40 E HA -0.098 4.252 4.350 0.001 0.000 0.191 40 E C 1.979 178.227 176.600 -0.585 0.000 0.982 40 E CA 0.712 56.944 56.400 -0.281 0.000 0.809 40 E CB 0.079 29.646 29.700 -0.223 0.000 0.756 40 E HN 0.158 nan 8.360 nan 0.000 0.459 41 M N 0.477 119.668 119.600 -0.682 0.000 2.213 41 M HA -0.098 4.382 4.480 0.001 0.000 0.263 41 M C 2.226 178.233 176.300 -0.489 0.000 1.062 41 M CA 1.157 55.936 55.300 -0.869 0.000 1.105 41 M CB -0.571 31.007 32.600 -1.703 0.000 1.385 41 M HN 0.141 nan 8.290 nan 0.000 0.417 42 I N 0.006 120.421 120.570 -0.258 0.000 2.179 42 I HA -0.314 3.857 4.170 0.001 0.000 0.242 42 I C 2.196 178.259 176.117 -0.089 0.000 1.088 42 I CA 1.543 62.800 61.300 -0.071 0.000 1.357 42 I CB -0.530 37.471 38.000 0.002 0.000 1.051 42 I HN 0.235 nan 8.210 nan 0.000 0.409 43 D N 0.795 121.134 120.400 -0.101 0.000 2.104 43 D HA -0.160 4.480 4.640 0.001 0.000 0.194 43 D C 2.185 178.441 176.300 -0.074 0.000 0.994 43 D CA 1.341 55.345 54.000 0.007 0.000 0.830 43 D CB -0.047 40.853 40.800 0.167 0.000 0.959 43 D HN 0.070 nan 8.370 nan 0.000 0.452 44 V N 0.488 120.131 119.914 -0.452 0.000 2.332 44 V HA -0.247 3.874 4.120 0.001 0.000 0.248 44 V C 2.695 178.621 176.094 -0.280 0.000 1.055 44 V CA 1.460 63.378 62.300 -0.638 0.000 1.038 44 V CB -0.489 30.706 31.823 -1.046 0.000 0.651 44 V HN 0.326 nan 8.190 nan 0.000 0.450 45 L N -0.693 120.409 121.223 -0.202 0.000 2.072 45 L HA -0.145 4.195 4.340 0.001 0.000 0.205 45 L C 2.566 179.525 176.870 0.149 0.000 1.079 45 L CA 1.523 56.329 54.840 -0.056 0.000 0.752 45 L CB -0.597 41.407 42.059 -0.093 0.000 0.906 45 L HN 0.379 nan 8.230 nan 0.000 0.436 46 E N -0.337 119.921 120.200 0.097 0.000 2.051 46 E HA -0.177 4.173 4.350 0.001 0.000 0.192 46 E C 2.097 178.771 176.600 0.125 0.000 0.991 46 E CA 1.802 58.273 56.400 0.119 0.000 0.799 46 E CB -0.124 29.629 29.700 0.087 0.000 0.748 46 E HN 0.422 nan 8.360 nan 0.000 0.449 47 T N 1.810 116.442 114.554 0.130 0.000 2.652 47 T HA -0.150 4.200 4.350 0.001 0.000 0.267 47 T C 1.931 176.732 174.700 0.167 0.000 1.039 47 T CA 0.964 63.176 62.100 0.186 0.000 1.153 47 T CB -0.247 68.801 68.868 0.299 0.000 0.863 47 T HN 0.099 nan 8.240 nan 0.000 0.428 48 L N 0.780 122.068 121.223 0.109 0.000 2.275 48 L HA -0.043 4.298 4.340 0.001 0.000 0.215 48 L C 2.771 179.734 176.870 0.155 0.000 1.119 48 L CA 1.127 56.035 54.840 0.114 0.000 0.790 48 L CB -0.540 41.552 42.059 0.054 0.000 0.919 48 L HN 0.399 nan 8.230 nan 0.000 0.443 49 E N 0.056 120.353 120.200 0.161 0.000 2.106 49 E HA -0.214 4.137 4.350 0.001 0.000 0.192 49 E C 1.740 178.348 176.600 0.014 0.000 0.984 49 E CA 0.929 57.345 56.400 0.026 0.000 0.806 49 E CB 0.275 29.960 29.700 -0.025 0.000 0.750 49 E HN 0.447 nan 8.360 nan 0.000 0.458 50 Q N 0.500 120.338 119.800 0.062 0.000 2.319 50 Q HA 0.032 4.372 4.340 0.001 0.000 0.202 50 Q C -0.285 175.763 176.000 0.080 0.000 0.896 50 Q CA 0.218 56.056 55.803 0.058 0.000 0.942 50 Q CB 0.426 29.204 28.738 0.065 0.000 1.083 50 Q HN 0.133 nan 8.270 nan 0.000 0.510 51 D N 2.190 122.659 120.400 0.114 0.000 2.365 51 D HA 0.075 4.716 4.640 0.001 0.000 0.237 51 D C -1.539 174.819 176.300 0.097 0.000 1.190 51 D CA -2.051 52.030 54.000 0.135 0.000 0.867 51 D CB 1.438 42.378 40.800 0.234 0.000 1.050 51 D HN -0.064 nan 8.370 nan 0.000 0.491 52 P HA -0.094 nan 4.420 nan 0.000 0.225 52 P C 0.913 178.248 177.300 0.058 0.000 1.148 52 P CA 0.451 63.581 63.100 0.050 0.000 0.779 52 P CB 0.193 31.915 31.700 0.036 0.000 0.780 53 A N -0.110 122.759 122.820 0.080 0.000 2.216 53 A HA 0.224 4.544 4.320 0.001 0.000 0.214 53 A C 1.448 179.088 177.584 0.092 0.000 1.160 53 A CA 0.769 52.858 52.037 0.087 0.000 0.725 53 A CB -0.811 18.253 19.000 0.106 0.000 0.784 53 A HN 0.289 nan 8.150 nan 0.000 0.472 54 A N -0.554 122.321 122.820 0.092 0.000 2.273 54 A HA 0.570 4.890 4.320 0.001 0.000 0.320 54 A C 1.075 178.690 177.584 0.053 0.000 1.358 54 A CA 0.080 52.163 52.037 0.075 0.000 0.910 54 A CB 0.556 19.610 19.000 0.089 0.000 1.159 54 A HN 0.481 nan 8.150 nan 0.000 0.526 55 G N 1.164 109.984 108.800 0.033 0.000 2.656 55 G HA2 0.393 4.354 3.960 0.001 0.000 0.211 55 G HA3 0.393 4.354 3.960 0.001 0.000 0.211 55 G C 0.148 175.059 174.900 0.018 0.000 1.137 55 G CA 0.552 45.664 45.100 0.020 0.000 0.802 55 G HN 0.717 nan 8.290 nan 0.000 0.527 56 V N 0.715 120.631 119.914 0.003 0.000 2.808 56 V HA 0.483 4.604 4.120 0.001 0.000 0.308 56 V C -1.274 174.794 176.094 -0.043 0.000 1.099 56 V CA -0.815 61.479 62.300 -0.010 0.000 0.920 56 V CB 2.253 34.047 31.823 -0.048 0.000 1.014 56 V HN 0.028 nan 8.190 nan 0.000 0.425 57 L N 4.240 125.455 121.223 -0.013 0.000 2.295 57 L HA 0.654 4.995 4.340 0.001 0.000 0.285 57 L C -0.265 176.541 176.870 -0.107 0.000 1.035 57 L CA -0.136 54.668 54.840 -0.061 0.000 0.806 57 L CB 1.871 43.919 42.059 -0.018 0.000 1.214 57 L HN 0.445 nan 8.230 nan 0.000 0.426 58 V N 4.650 124.442 119.914 -0.202 0.000 2.357 58 V HA 0.394 4.515 4.120 0.001 0.000 0.284 58 V C -0.464 175.635 176.094 0.009 0.000 1.018 58 V CA -0.658 61.551 62.300 -0.151 0.000 0.841 58 V CB 1.717 33.299 31.823 -0.402 0.000 0.991 58 V HN 0.473 nan 8.190 nan 0.000 0.437 59 L N 5.515 126.813 121.223 0.126 0.000 2.257 59 L HA 0.783 5.124 4.340 0.001 0.000 0.290 59 L C 0.009 177.130 176.870 0.419 0.000 1.044 59 L CA 1.052 56.013 54.840 0.202 0.000 0.810 59 L CB 1.391 43.593 42.059 0.238 0.000 1.193 59 L HN 0.794 nan 8.230 nan 0.000 0.425 60 T N 2.633 117.350 114.554 0.272 0.000 2.812 60 T HA 0.826 5.176 4.350 0.001 0.000 0.294 60 T C -0.654 174.084 174.700 0.064 0.000 1.159 60 T CA -0.197 62.121 62.100 0.364 0.000 1.008 60 T CB 1.432 70.504 68.868 0.339 0.000 1.289 60 T HN 0.765 nan 8.240 nan 0.000 0.514 61 G N 0.595 109.469 108.800 0.122 0.000 2.452 61 G HA2 0.671 4.631 3.960 0.001 0.000 0.324 61 G HA3 0.671 4.631 3.960 0.001 0.000 0.324 61 G C -0.402 174.524 174.900 0.043 0.000 1.214 61 G CA -0.321 44.775 45.100 -0.007 0.000 0.947 61 G HN 0.940 nan 8.290 nan 0.000 0.478 62 A N 0.606 123.432 122.820 0.011 0.000 2.425 62 A HA 0.774 5.095 4.320 0.001 0.000 0.249 62 A C 1.242 178.850 177.584 0.040 0.000 1.084 62 A CA 1.068 53.117 52.037 0.021 0.000 0.781 62 A CB -0.139 18.866 19.000 0.008 0.000 1.019 62 A HN 2.682 nan 8.150 nan 0.000 0.490 63 G N 1.230 110.056 108.800 0.042 0.000 2.615 63 G HA2 -0.188 3.773 3.960 0.001 0.000 0.218 63 G HA3 -0.188 3.773 3.960 0.001 0.000 0.218 63 G C 0.408 175.352 174.900 0.073 0.000 1.339 63 G CA 0.299 45.435 45.100 0.060 0.000 0.884 63 G HN 0.770 nan 8.290 nan 0.000 0.559 64 E N 0.369 120.634 120.200 0.108 0.000 2.268 64 E HA 0.224 4.574 4.350 0.001 0.000 0.195 64 E C 1.608 178.284 176.600 0.127 0.000 0.995 64 E CA 0.821 57.281 56.400 0.100 0.000 0.836 64 E CB -0.007 29.809 29.700 0.193 0.000 0.763 64 E HN 0.885 nan 8.360 nan 0.000 0.491 65 A N 0.238 123.232 122.820 0.290 0.000 2.304 65 A HA 0.175 4.495 4.320 0.001 0.000 0.301 65 A C -0.026 177.700 177.584 0.235 0.000 1.132 65 A CA -0.535 51.732 52.037 0.382 0.000 0.819 65 A CB 0.496 19.737 19.000 0.403 0.000 1.094 65 A HN 0.275 nan 8.150 nan 0.000 0.492 66 W N 1.886 123.196 121.300 0.018 0.000 2.417 66 W HA 0.161 4.821 4.660 0.001 0.000 0.322 66 W C 0.919 177.469 176.519 0.051 0.000 1.166 66 W CA 2.220 59.560 57.345 -0.009 0.000 1.296 66 W CB -0.129 29.271 29.460 -0.100 0.000 1.198 66 W HN 0.659 nan 8.180 nan 0.000 0.457 67 T N -1.109 113.543 114.554 0.163 0.000 3.041 67 T HA 0.518 4.868 4.350 0.001 0.000 0.321 67 T C -0.403 174.432 174.700 0.225 0.000 1.184 67 T CA -0.223 61.914 62.100 0.062 0.000 1.050 67 T CB 1.167 69.964 68.868 -0.119 0.000 1.159 67 T HN 0.207 nan 8.240 nan 0.000 0.469 68 A N 2.629 125.564 122.820 0.192 0.000 2.476 68 A HA 0.708 5.028 4.320 0.001 0.000 0.263 68 A C 1.310 178.998 177.584 0.174 0.000 1.342 68 A CA 0.677 52.873 52.037 0.266 0.000 0.926 68 A CB -1.284 17.775 19.000 0.099 0.000 1.019 68 A HN 1.985 nan 8.150 nan 0.000 0.515 69 G N -0.601 108.298 108.800 0.165 0.000 2.500 69 G HA2 -0.098 3.863 3.960 0.001 0.000 0.209 69 G HA3 -0.098 3.863 3.960 0.001 0.000 0.209 69 G C -0.005 174.914 174.900 0.032 0.000 1.283 69 G CA -0.255 44.914 45.100 0.114 0.000 0.960 69 G HN 0.791 nan 8.290 nan 0.000 0.528 70 M N 0.935 120.525 119.600 -0.016 0.000 2.238 70 M HA 0.305 4.786 4.480 0.001 0.000 0.347 70 M C -0.055 176.200 176.300 -0.075 0.000 1.173 70 M CA -0.199 55.078 55.300 -0.039 0.000 1.147 70 M CB 0.513 33.054 32.600 -0.099 0.000 1.547 70 M HN 0.603 nan 8.290 nan 0.000 0.455 71 D N 5.394 125.783 120.400 -0.018 0.000 2.402 71 D HA 0.031 4.672 4.640 0.001 0.000 0.235 71 D C 1.182 177.483 176.300 0.001 0.000 1.226 71 D CA -0.040 53.947 54.000 -0.022 0.000 0.918 71 D CB 0.266 41.076 40.800 0.018 0.000 1.043 71 D HN 0.822 nan 8.370 nan 0.000 0.506 72 L N 3.803 124.961 121.223 -0.108 0.000 2.051 72 L HA -0.250 4.091 4.340 0.001 0.000 0.214 72 L C 1.760 178.638 176.870 0.014 0.000 1.076 72 L CA 1.441 56.214 54.840 -0.112 0.000 0.758 72 L CB -0.045 41.806 42.059 -0.346 0.000 0.890 72 L HN 0.174 nan 8.230 nan 0.000 0.433 73 K N 0.129 120.527 120.400 -0.004 0.000 2.001 73 K HA -0.138 4.182 4.320 0.001 0.000 0.208 73 K C 2.021 178.680 176.600 0.097 0.000 1.048 73 K CA 2.057 58.364 56.287 0.033 0.000 0.932 73 K CB -0.019 32.485 32.500 0.006 0.000 0.715 73 K HN 0.665 nan 8.250 nan 0.000 0.437 74 E N -1.014 119.242 120.200 0.093 0.000 2.447 74 E HA -0.119 4.232 4.350 0.001 0.000 0.195 74 E C 1.573 178.242 176.600 0.116 0.000 1.028 74 E CA 0.134 56.586 56.400 0.088 0.000 0.876 74 E CB -0.195 29.536 29.700 0.051 0.000 0.885 74 E HN 0.329 nan 8.360 nan 0.000 0.500 75 Y N 1.455 121.797 120.300 0.069 0.000 2.070 75 Y HA -0.271 4.280 4.550 0.001 0.000 0.280 75 Y C 1.812 177.778 175.900 0.110 0.000 1.148 75 Y CA 1.807 59.959 58.100 0.087 0.000 1.125 75 Y CB -0.523 38.004 38.460 0.112 0.000 0.975 75 Y HN -0.057 nan 8.280 nan 0.000 0.492 76 F N 0.494 120.410 119.950 -0.056 0.000 2.134 76 F HA -0.169 4.359 4.527 0.002 0.000 0.299 76 F C 2.805 178.528 175.800 -0.128 0.000 1.097 76 F CA 1.726 59.653 58.000 -0.122 0.000 1.264 76 F CB -0.356 38.671 39.000 0.046 0.000 1.001 76 F HN 0.028 nan 8.300 nan 0.000 0.479 77 R N 0.722 121.281 120.500 0.098 0.000 2.096 77 R HA -0.257 4.083 4.340 0.001 0.000 0.240 77 R C 2.113 178.380 176.300 -0.054 0.000 1.139 77 R CA 2.268 58.384 56.100 0.027 0.000 0.952 77 R CB -0.634 29.688 30.300 0.037 0.000 0.854 77 R HN 0.378 nan 8.270 nan 0.000 0.436 78 E N -0.320 119.823 120.200 -0.095 0.000 2.072 78 E HA -0.118 4.233 4.350 0.001 0.000 0.190 78 E C 1.937 178.414 176.600 -0.204 0.000 0.982 78 E CA 1.130 57.455 56.400 -0.125 0.000 0.803 78 E CB 0.130 29.770 29.700 -0.101 0.000 0.755 78 E HN 0.264 nan 8.360 nan 0.000 0.453 79 V N 1.579 121.275 119.914 -0.363 0.000 2.490 79 V HA -0.202 3.918 4.120 0.001 0.000 0.250 79 V C 1.165 177.054 176.094 -0.342 0.000 1.061 79 V CA 2.032 64.060 62.300 -0.454 0.000 1.064 79 V CB -0.232 31.087 31.823 -0.840 0.000 0.670 79 V HN 0.283 nan 8.190 nan 0.000 0.461 80 D N -0.397 119.832 120.400 -0.285 0.000 2.346 80 D HA 0.143 4.783 4.640 0.001 0.000 0.206 80 D C 1.974 178.208 176.300 -0.110 0.000 1.001 80 D CA 0.963 54.849 54.000 -0.191 0.000 0.871 80 D CB 0.066 40.782 40.800 -0.141 0.000 0.943 80 D HN 0.416 nan 8.370 nan 0.000 0.518 81 A N 0.354 123.114 122.820 -0.100 0.000 2.209 81 A HA 0.383 4.703 4.320 0.001 0.000 0.212 81 A C 1.258 178.799 177.584 -0.071 0.000 1.158 81 A CA 0.965 52.962 52.037 -0.068 0.000 0.742 81 A CB -0.104 nan 19.000 nan 0.000 0.790 81 A HN 0.218 nan 8.150 nan 0.000 0.472 82 G N -1.153 107.590 108.800 -0.096 0.000 2.730 82 G HA2 0.580 4.540 3.960 0.001 0.000 0.289 82 G HA3 0.580 4.540 3.960 0.001 0.000 0.289 82 G C -3.018 171.830 174.900 -0.087 0.000 1.341 82 G CA -1.274 43.776 45.100 -0.084 0.000 0.932 82 G HN 0.055 nan 8.290 nan 0.000 0.481 83 P HA 0.206 nan 4.420 nan 0.000 0.289 83 P C 0.650 177.909 177.300 -0.069 0.000 1.299 83 P CA -0.412 62.652 63.100 -0.060 0.000 0.766 83 P CB 1.268 32.943 31.700 -0.041 0.000 1.226 84 E N 0.197 120.364 120.200 -0.054 0.000 2.097 84 E HA -0.194 4.157 4.350 0.001 0.000 0.196 84 E C 1.690 178.266 176.600 -0.041 0.000 1.000 84 E CA 1.291 57.661 56.400 -0.049 0.000 0.804 84 E CB -0.412 29.270 29.700 -0.030 0.000 0.740 84 E HN 0.429 nan 8.360 nan 0.000 0.454 85 I N 0.658 121.209 120.570 -0.032 0.000 2.756 85 I HA -0.229 3.942 4.170 0.001 0.000 0.262 85 I C 2.228 178.330 176.117 -0.026 0.000 1.225 85 I CA 0.320 61.608 61.300 -0.021 0.000 1.472 85 I CB 0.010 38.002 38.000 -0.015 0.000 1.094 85 I HN 0.115 nan 8.210 nan 0.000 0.454 86 L N 0.368 121.563 121.223 -0.046 0.000 2.201 86 L HA -0.206 4.134 4.340 0.001 0.000 0.212 86 L C 2.314 179.152 176.870 -0.054 0.000 1.105 86 L CA 1.792 56.599 54.840 -0.056 0.000 0.775 86 L CB -0.838 41.170 42.059 -0.086 0.000 0.913 86 L HN 0.399 nan 8.230 nan 0.000 0.440 87 Q N -1.063 118.705 119.800 -0.053 0.000 2.172 87 Q HA -0.174 4.167 4.340 0.001 0.000 0.200 87 Q C 1.818 177.842 176.000 0.040 0.000 0.964 87 Q CA 1.088 56.885 55.803 -0.010 0.000 0.855 87 Q CB 0.100 28.834 28.738 -0.008 0.000 0.918 87 Q HN 0.474 nan 8.270 nan 0.000 0.444 88 E N 1.034 121.247 120.200 0.022 0.000 2.070 88 E HA -0.237 4.114 4.350 0.001 0.000 0.197 88 E C 1.752 178.371 176.600 0.030 0.000 1.004 88 E CA 1.273 57.691 56.400 0.029 0.000 0.805 88 E CB -0.190 29.520 29.700 0.017 0.000 0.744 88 E HN 0.359 nan 8.360 nan 0.000 0.451 89 K N 0.540 120.951 120.400 0.018 0.000 2.057 89 K HA -0.081 4.239 4.320 0.001 0.000 0.206 89 K C 2.304 178.925 176.600 0.035 0.000 1.050 89 K CA 0.867 57.165 56.287 0.018 0.000 0.935 89 K CB -0.093 32.410 32.500 0.005 0.000 0.715 89 K HN 0.040 nan 8.250 nan 0.000 0.439 90 I N 0.496 121.095 120.570 0.049 0.000 2.202 90 I HA -0.252 3.919 4.170 0.001 0.000 0.242 90 I C 2.503 178.697 176.117 0.129 0.000 1.091 90 I CA 1.098 62.453 61.300 0.093 0.000 1.368 90 I CB -0.178 37.879 38.000 0.095 0.000 1.058 90 I HN 0.174 nan 8.210 nan 0.000 0.410 91 R N 0.252 120.831 120.500 0.132 0.000 2.073 91 R HA -0.190 4.150 4.340 0.001 0.000 0.234 91 R C 2.476 178.815 176.300 0.066 0.000 1.134 91 R CA 1.426 57.591 56.100 0.110 0.000 0.952 91 R CB -0.413 29.949 30.300 0.103 0.000 0.850 91 R HN 0.279 nan 8.270 nan 0.000 0.433 92 R N 1.346 121.872 120.500 0.043 0.000 2.091 92 R HA -0.199 4.142 4.340 0.001 0.000 0.238 92 R C 1.742 178.029 176.300 -0.023 0.000 1.136 92 R CA 1.924 58.025 56.100 0.000 0.000 0.959 92 R CB -0.069 30.230 30.300 -0.002 0.000 0.856 92 R HN 0.320 nan 8.270 nan 0.000 0.437 93 E N -0.259 119.954 120.200 0.021 0.000 2.110 93 E HA -0.172 4.179 4.350 0.001 0.000 0.193 93 E C 1.946 178.600 176.600 0.090 0.000 0.988 93 E CA 1.122 57.552 56.400 0.050 0.000 0.804 93 E CB -0.097 29.649 29.700 0.076 0.000 0.745 93 E HN 0.475 nan 8.360 nan 0.000 0.458 94 A N 0.861 123.726 122.820 0.076 0.000 1.858 94 A HA -0.208 4.113 4.320 0.001 0.000 0.216 94 A C 2.348 179.812 177.584 -0.199 0.000 1.190 94 A CA 1.795 53.849 52.037 0.029 0.000 0.617 94 A CB -0.585 18.444 19.000 0.047 0.000 0.827 94 A HN 0.134 nan 8.150 nan 0.000 0.443 95 S N -0.829 114.768 115.700 -0.170 0.000 2.399 95 S HA -0.187 4.284 4.470 0.001 0.000 0.231 95 S C 2.113 176.245 174.600 -0.781 0.000 1.022 95 S CA 1.575 59.506 58.200 -0.449 0.000 0.983 95 S CB -0.282 62.768 63.200 -0.250 0.000 0.803 95 S HN 0.653 nan 8.310 nan 0.000 0.480 96 Q N 0.985 120.541 119.800 -0.407 0.000 2.061 96 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 96 Q C 1.880 177.759 176.000 -0.202 0.000 0.984 96 Q CA 1.985 57.606 55.803 -0.303 0.000 0.846 96 Q CB -0.334 28.337 28.738 -0.112 0.000 0.902 96 Q HN 0.865 nan 8.270 nan 0.000 0.421 97 W N -0.687 120.478 121.300 -0.225 0.000 2.574 97 W HA 0.064 4.724 4.660 0.000 0.000 0.282 97 W C 1.322 177.752 176.519 -0.149 0.000 1.197 97 W CA 0.454 57.690 57.345 -0.181 0.000 1.376 97 W CB -0.526 28.836 29.460 -0.163 0.000 1.091 97 W HN 0.132 nan 8.180 nan 0.000 0.569 98 Q N 0.209 119.320 119.800 -1.149 0.000 2.197 98 Q HA -0.190 4.150 4.340 0.001 0.000 0.207 98 Q C 1.850 177.706 176.000 -0.240 0.000 0.984 98 Q CA 2.862 58.049 55.803 -1.027 0.000 0.869 98 Q CB -0.388 27.853 28.738 -0.829 0.000 0.906 98 Q HN 0.709 nan 8.270 nan 0.000 0.426 99 W N -2.675 118.478 121.300 -0.244 0.000 2.060 99 W HA 0.270 4.930 4.660 -0.000 0.000 0.163 99 W C 0.949 177.439 176.519 -0.048 0.000 0.806 99 W CA -0.323 56.954 57.345 -0.113 0.000 0.984 99 W CB -0.180 29.220 29.460 -0.102 0.000 0.693 99 W HN -0.156 nan 8.180 nan 0.000 0.664 100 K N 1.701 121.609 120.400 -0.820 0.000 2.002 100 K HA -0.062 4.258 4.320 0.001 0.000 0.209 100 K C 2.132 178.635 176.600 -0.163 0.000 1.048 100 K CA 2.134 58.083 56.287 -0.563 0.000 0.930 100 K CB -0.295 31.787 32.500 -0.697 0.000 0.714 100 K HN 0.098 nan 8.250 nan 0.000 0.438 101 L N 0.458 121.610 121.223 -0.117 0.000 2.044 101 L HA -0.158 4.182 4.340 0.001 0.000 0.205 101 L C 2.477 179.436 176.870 0.148 0.000 1.075 101 L CA 0.467 55.343 54.840 0.059 0.000 0.747 101 L CB -0.339 41.774 42.059 0.089 0.000 0.903 101 L HN 0.135 nan 8.230 nan 0.000 0.435 102 L N 0.086 121.342 121.223 0.056 0.000 2.072 102 L HA -0.143 4.197 4.340 0.001 0.000 0.205 102 L C 2.713 179.672 176.870 0.148 0.000 1.079 102 L CA 1.563 56.434 54.840 0.051 0.000 0.752 102 L CB -0.615 41.451 42.059 0.012 0.000 0.906 102 L HN 0.119 nan 8.230 nan 0.000 0.436 103 R N -1.018 119.583 120.500 0.169 0.000 2.081 103 R HA -0.097 4.243 4.340 0.001 0.000 0.235 103 R C 0.806 177.180 176.300 0.123 0.000 1.131 103 R CA 1.303 57.507 56.100 0.173 0.000 0.960 103 R CB -0.026 30.404 30.300 0.217 0.000 0.856 103 R HN 0.253 nan 8.270 nan 0.000 0.436 104 M N 0.788 120.414 119.600 0.043 0.000 2.989 104 M HA 0.100 4.580 4.480 0.001 0.000 0.307 104 M C -0.972 175.329 176.300 0.002 0.000 1.224 104 M CA -0.689 54.460 55.300 -0.253 0.000 0.984 104 M CB -0.324 32.003 32.600 -0.455 0.000 1.264 104 M HN 0.051 nan 8.290 nan 0.000 0.525 105 Y N 0.515 120.883 120.300 0.114 0.000 2.702 105 Y HA 0.056 4.606 4.550 0.000 0.000 0.336 105 Y C 1.555 177.647 175.900 0.320 0.000 1.235 105 Y CA 0.405 58.608 58.100 0.172 0.000 1.492 105 Y CB 1.026 39.560 38.460 0.124 0.000 1.308 105 Y HN 0.521 nan 8.280 nan 0.000 0.589 106 A N 5.240 127.906 122.820 -0.257 0.000 1.972 106 A HA -0.100 4.220 4.320 0.001 0.000 0.219 106 A C 0.614 178.089 177.584 -0.182 0.000 1.169 106 A CA 1.262 53.183 52.037 -0.194 0.000 0.635 106 A CB -0.247 18.574 19.000 -0.299 0.000 0.810 106 A HN 0.701 nan 8.150 nan 0.000 0.446 107 K N -0.038 120.223 120.400 -0.232 0.000 2.156 107 K HA 0.426 4.746 4.320 0.001 0.000 0.250 107 K C -2.893 173.818 176.600 0.184 0.000 0.955 107 K CA -2.497 53.788 56.287 -0.003 0.000 0.855 107 K CB 1.448 33.968 32.500 0.034 0.000 1.101 107 K HN 0.039 nan 8.250 nan 0.000 0.434 108 P HA 0.007 nan 4.420 nan 0.000 0.272 108 P C -0.800 176.580 177.300 0.133 0.000 1.223 108 P CA -0.175 62.994 63.100 0.114 0.000 0.784 108 P CB 0.752 32.481 31.700 0.047 0.000 0.923 109 T N -0.403 114.222 114.554 0.118 0.000 2.900 109 T HA 0.772 5.122 4.350 0.001 0.000 0.295 109 T C -0.404 174.326 174.700 0.050 0.000 1.044 109 T CA -0.735 61.413 62.100 0.080 0.000 0.995 109 T CB 0.941 69.859 68.868 0.084 0.000 1.072 109 T HN 0.222 nan 8.240 nan 0.000 0.473 110 I N 1.488 122.075 120.570 0.028 0.000 2.533 110 I HA 0.603 4.774 4.170 0.001 0.000 0.290 110 I C 0.058 176.209 176.117 0.056 0.000 1.056 110 I CA -1.354 59.959 61.300 0.021 0.000 1.057 110 I CB 2.112 40.106 38.000 -0.010 0.000 1.240 110 I HN 0.968 nan 8.210 nan 0.000 0.423 111 A N 7.193 130.043 122.820 0.050 0.000 2.347 111 A HA 0.543 4.864 4.320 0.001 0.000 0.287 111 A C -0.257 177.309 177.584 -0.030 0.000 1.199 111 A CA -0.237 51.842 52.037 0.071 0.000 0.851 111 A CB 0.335 19.270 19.000 -0.109 0.000 1.118 111 A HN 0.809 nan 8.150 nan 0.000 0.525 112 M N 4.775 124.424 119.600 0.083 0.000 2.152 112 M HA 0.334 4.815 4.480 0.001 0.000 0.354 112 M C -1.295 174.971 176.300 -0.055 0.000 1.173 112 M CA -0.336 54.988 55.300 0.039 0.000 1.110 112 M CB 0.273 32.969 32.600 0.159 0.000 1.366 112 M HN 0.356 nan 8.290 nan 0.000 0.415 113 V N 6.455 126.174 119.914 -0.325 0.000 2.322 113 V HA 0.125 4.245 4.120 0.001 0.000 0.258 113 V C 0.962 176.916 176.094 -0.233 0.000 1.074 113 V CA -0.516 61.427 62.300 -0.595 0.000 0.909 113 V CB -0.195 31.190 31.823 -0.731 0.000 1.090 113 V HN 0.870 nan 8.190 nan 0.000 0.486 114 N N 3.458 122.129 118.700 -0.049 0.000 2.422 114 N HA 0.147 4.887 4.740 0.001 0.000 0.181 114 N C 0.602 176.035 175.510 -0.128 0.000 1.080 114 N CA 0.867 53.893 53.050 -0.040 0.000 0.893 114 N CB 1.436 39.949 38.487 0.043 0.000 0.973 114 N HN 0.633 nan 8.380 nan 0.000 0.456 115 G N -0.575 108.116 108.800 -0.181 0.000 2.510 115 G HA2 0.319 4.279 3.960 0.001 0.000 0.277 115 G HA3 0.319 4.279 3.960 0.001 0.000 0.277 115 G C -1.786 172.892 174.900 -0.369 0.000 1.223 115 G CA -1.087 43.796 45.100 -0.361 0.000 0.887 115 G HN 0.154 nan 8.290 nan 0.000 0.485 116 W N -0.441 120.762 121.300 -0.161 0.000 2.480 116 W HA 0.374 5.035 4.660 0.001 0.000 0.337 116 W C 0.601 176.947 176.519 -0.289 0.000 1.201 116 W CA 0.263 57.454 57.345 -0.257 0.000 1.309 116 W CB 0.206 29.709 29.460 0.072 0.000 1.168 116 W HN 0.459 nan 8.180 nan 0.000 0.566 117 C N 6.467 125.521 119.300 -0.410 0.000 2.571 117 C HA 0.654 5.114 4.460 0.001 0.000 0.343 117 C C -0.975 173.894 174.990 -0.202 0.000 1.082 117 C CA -1.282 57.601 59.018 -0.225 0.000 1.339 117 C CB -1.249 26.167 27.740 -0.541 0.000 1.893 117 C HN 0.559 nan 8.230 nan 0.000 0.445 118 F N 4.420 124.547 119.950 0.296 0.000 2.563 118 F HA 0.703 5.230 4.527 0.001 0.000 0.316 118 F C 1.271 177.268 175.800 0.329 0.000 1.076 118 F CA 1.022 59.211 58.000 0.314 0.000 0.921 118 F CB 2.203 41.298 39.000 0.159 0.000 1.209 118 F HN 0.995 nan 8.300 nan 0.000 0.462 119 G N 1.883 110.966 108.800 0.473 0.000 2.690 119 G HA2 -0.380 3.581 3.960 0.001 0.000 0.334 119 G HA3 -0.380 3.581 3.960 0.001 0.000 0.334 119 G C 1.447 176.513 174.900 0.277 0.000 1.250 119 G CA 0.572 45.818 45.100 0.243 0.000 0.994 119 G HN 1.315 nan 8.290 nan 0.000 0.549 120 G N 0.682 109.587 108.800 0.175 0.000 2.485 120 G HA2 0.123 4.084 3.960 0.001 0.000 0.221 120 G HA3 0.123 4.084 3.960 0.001 0.000 0.221 120 G C 1.883 176.909 174.900 0.209 0.000 1.115 120 G CA 1.898 47.081 45.100 0.138 0.000 0.751 120 G HN 1.790 nan 8.290 nan 0.000 0.567 121 G N 0.327 109.314 108.800 0.311 0.000 2.485 121 G HA2 -0.188 3.772 3.960 0.001 0.000 0.221 121 G HA3 -0.188 3.772 3.960 0.001 0.000 0.221 121 G C 1.460 176.644 174.900 0.473 0.000 1.115 121 G CA 0.703 46.033 45.100 0.385 0.000 0.751 121 G HN 0.369 nan 8.290 nan 0.000 0.567 122 F N 1.684 121.773 119.950 0.231 0.000 2.234 122 F HA -0.009 4.519 4.527 0.001 0.000 0.299 122 F C 2.947 178.827 175.800 0.132 0.000 1.087 122 F CA 1.073 59.188 58.000 0.191 0.000 1.340 122 F CB -0.346 38.740 39.000 0.143 0.000 1.031 122 F HN 0.084 nan 8.300 nan 0.000 0.500 123 S N 0.951 116.801 115.700 0.251 0.000 2.343 123 S HA -0.121 4.350 4.470 0.001 0.000 0.219 123 S C -0.229 174.437 174.600 0.111 0.000 1.033 123 S CA 1.652 59.921 58.200 0.115 0.000 1.014 123 S CB -1.528 61.711 63.200 0.064 0.000 0.915 123 S HN 0.246 nan 8.310 nan 0.000 0.435 124 P HA -0.054 nan 4.420 nan 0.000 0.218 124 P C 1.682 179.149 177.300 0.277 0.000 1.149 124 P CA 0.787 63.934 63.100 0.078 0.000 0.817 124 P CB -0.112 31.526 31.700 -0.103 0.000 0.785 125 L N 0.295 121.752 121.223 0.391 0.000 2.012 125 L HA -0.142 4.198 4.340 0.001 0.000 0.210 125 L C 2.338 179.255 176.870 0.078 0.000 1.073 125 L CA 1.972 56.935 54.840 0.204 0.000 0.748 125 L CB -1.176 40.837 42.059 -0.077 0.000 0.891 125 L HN -0.220 nan 8.230 nan 0.000 0.431 126 V N -0.266 119.702 119.914 0.090 0.000 2.719 126 V HA -0.101 4.019 4.120 0.001 0.000 0.252 126 V C 2.716 178.863 176.094 0.088 0.000 1.065 126 V CA 1.130 63.473 62.300 0.071 0.000 1.086 126 V CB -1.053 30.815 31.823 0.075 0.000 0.700 126 V HN 0.588 nan 8.190 nan 0.000 0.467 127 A N -1.034 121.853 122.820 0.113 0.000 1.902 127 A HA -0.192 4.128 4.320 0.001 0.000 0.217 127 A C 1.467 179.127 177.584 0.127 0.000 1.181 127 A CA 1.058 53.175 52.037 0.133 0.000 0.623 127 A CB -0.862 18.235 19.000 0.161 0.000 0.818 127 A HN 0.545 nan 8.150 nan 0.000 0.443 128 C N 1.537 120.912 119.300 0.125 0.000 2.538 128 C HA 0.030 4.490 4.460 0.001 0.000 0.408 128 C C 1.439 176.486 174.990 0.094 0.000 1.421 128 C CA -0.140 58.944 59.018 0.111 0.000 1.642 128 C CB -0.611 27.199 27.740 0.118 0.000 2.553 128 C HN 0.613 nan 8.230 nan 0.000 0.604 129 D N 1.529 121.989 120.400 0.100 0.000 2.106 129 D HA -0.084 4.557 4.640 0.001 0.000 0.191 129 D C 0.486 176.811 176.300 0.043 0.000 0.997 129 D CA 1.519 55.573 54.000 0.089 0.000 0.834 129 D CB 0.068 40.925 40.800 0.095 0.000 0.956 129 D HN 0.529 nan 8.370 nan 0.000 0.448 130 L N -1.055 120.182 121.223 0.023 0.000 2.327 130 L HA 0.692 5.032 4.340 0.001 0.000 0.258 130 L C -0.788 176.067 176.870 -0.025 0.000 1.024 130 L CA -1.068 53.766 54.840 -0.011 0.000 0.825 130 L CB 2.430 44.477 42.059 -0.019 0.000 1.386 130 L HN -0.155 nan 8.230 nan 0.000 0.417 131 A N 2.054 124.842 122.820 -0.055 0.000 2.459 131 A HA 0.824 5.144 4.320 0.001 0.000 0.296 131 A C -1.384 176.146 177.584 -0.091 0.000 1.039 131 A CA -0.374 51.609 52.037 -0.090 0.000 0.698 131 A CB 1.460 20.376 19.000 -0.140 0.000 1.261 131 A HN 0.438 nan 8.150 nan 0.000 0.405 132 I N 1.810 122.327 120.570 -0.089 0.000 2.465 132 I HA 0.513 4.684 4.170 0.001 0.000 0.291 132 I C 0.242 176.305 176.117 -0.090 0.000 1.014 132 I CA -0.454 60.804 61.300 -0.070 0.000 1.093 132 I CB 0.902 38.880 38.000 -0.035 0.000 1.267 132 I HN 0.945 nan 8.210 nan 0.000 0.431 133 C N 3.120 122.380 119.300 -0.066 0.000 2.771 133 C HA 0.960 5.420 4.460 0.001 0.000 0.333 133 C C 0.420 175.390 174.990 -0.034 0.000 1.267 133 C CA -0.657 58.333 59.018 -0.047 0.000 1.721 133 C CB 1.364 29.156 27.740 0.088 0.000 2.222 133 C HN 0.914 nan 8.230 nan 0.000 0.485 134 A N 1.290 124.078 122.820 -0.053 0.000 2.327 134 A HA 0.448 4.769 4.320 0.001 0.000 0.283 134 A C 0.899 178.461 177.584 -0.036 0.000 1.127 134 A CA -0.112 51.892 52.037 -0.056 0.000 0.810 134 A CB 0.212 19.157 19.000 -0.091 0.000 1.066 134 A HN 0.939 nan 8.150 nan 0.000 0.492 135 D N 1.582 121.965 120.400 -0.029 0.000 2.158 135 D HA -0.166 4.474 4.640 0.001 0.000 0.197 135 D C 1.254 177.532 176.300 -0.037 0.000 0.995 135 D CA 1.983 55.974 54.000 -0.015 0.000 0.846 135 D CB 0.008 40.799 40.800 -0.015 0.000 0.941 135 D HN 0.761 nan 8.370 nan 0.000 0.456 136 E N 0.416 120.566 120.200 -0.083 0.000 2.347 136 E HA 0.123 4.473 4.350 0.001 0.000 0.196 136 E C 0.580 177.030 176.600 -0.251 0.000 1.008 136 E CA 0.224 56.539 56.400 -0.142 0.000 0.852 136 E CB -0.035 29.575 29.700 -0.151 0.000 0.783 136 E HN 0.209 nan 8.360 nan 0.000 0.505 137 A N 0.716 123.389 122.820 -0.245 0.000 2.462 137 A HA 0.272 4.593 4.320 0.001 0.000 0.243 137 A C 0.188 177.541 177.584 -0.385 0.000 1.076 137 A CA 0.130 51.918 52.037 -0.415 0.000 0.773 137 A CB 0.395 19.125 19.000 -0.451 0.000 1.010 137 A HN 0.016 nan 8.150 nan 0.000 0.493 138 T N 2.538 116.757 114.554 -0.559 0.000 2.807 138 T HA 0.602 4.952 4.350 0.001 0.000 0.279 138 T C -0.895 173.400 174.700 -0.674 0.000 0.993 138 T CA 0.129 62.013 62.100 -0.360 0.000 0.970 138 T CB 0.244 69.052 68.868 -0.100 0.000 0.950 138 T HN 0.359 nan 8.240 nan 0.000 0.441 139 F N 1.171 120.695 119.950 -0.711 0.000 2.492 139 F HA 0.798 5.325 4.527 0.000 0.000 0.327 139 F C 0.870 176.133 175.800 -0.894 0.000 1.079 139 F CA -0.623 56.794 58.000 -0.972 0.000 0.967 139 F CB 2.245 40.370 39.000 -1.459 0.000 1.169 139 F HN 0.719 nan 8.300 nan 0.000 0.472 140 G N 1.441 110.085 108.800 -0.260 0.000 2.702 140 G HA2 0.535 4.495 3.960 0.001 0.000 0.296 140 G HA3 0.535 4.495 3.960 0.001 0.000 0.296 140 G C -2.127 172.950 174.900 0.294 0.000 1.463 140 G CA -0.876 44.317 45.100 0.155 0.000 0.890 140 G HN 0.553 nan 8.290 nan 0.000 0.534 141 L N 2.418 123.751 121.223 0.183 0.000 2.353 141 L HA 0.279 4.619 4.340 0.001 0.000 0.269 141 L C 1.443 178.415 176.870 0.171 0.000 1.085 141 L CA -0.560 54.308 54.840 0.047 0.000 0.938 141 L CB 1.324 43.300 42.059 -0.138 0.000 1.312 141 L HN 0.642 nan 8.230 nan 0.000 0.429 142 S N -1.241 114.621 115.700 0.270 0.000 2.593 142 S HA 0.005 4.476 4.470 0.001 0.000 0.217 142 S C 1.322 176.125 174.600 0.339 0.000 0.966 142 S CA -0.235 58.134 58.200 0.282 0.000 0.914 142 S CB 0.050 63.440 63.200 0.316 0.000 0.776 142 S HN 0.571 nan 8.310 nan 0.000 0.523 143 E N 1.688 122.019 120.200 0.218 0.000 2.136 143 E HA -0.197 4.153 4.350 0.001 0.000 0.208 143 E C 1.682 178.388 176.600 0.177 0.000 1.035 143 E CA 1.569 58.071 56.400 0.169 0.000 0.838 143 E CB -0.479 29.260 29.700 0.064 0.000 0.748 143 E HN 0.575 nan 8.360 nan 0.000 0.459 144 I N 1.033 121.667 120.570 0.107 0.000 2.226 144 I HA -0.224 3.947 4.170 0.001 0.000 0.245 144 I C 1.266 177.401 176.117 0.029 0.000 1.100 144 I CA 1.485 62.816 61.300 0.051 0.000 1.374 144 I CB -0.194 37.814 38.000 0.013 0.000 1.057 144 I HN 0.047 nan 8.210 nan 0.000 0.413 145 N N -0.599 118.107 118.700 0.009 0.000 2.459 145 N HA -0.143 4.598 4.740 0.001 0.000 0.181 145 N C 1.083 176.442 175.510 -0.253 0.000 1.046 145 N CA 0.969 53.934 53.050 -0.142 0.000 0.904 145 N CB -0.328 38.035 38.487 -0.206 0.000 0.964 145 N HN 0.517 nan 8.380 nan 0.000 0.444 146 W N 0.214 121.482 121.300 -0.054 0.000 3.278 146 W HA 0.314 4.974 4.660 0.000 0.000 0.308 146 W C 1.078 177.564 176.519 -0.055 0.000 1.253 146 W CA 0.164 57.470 57.345 -0.064 0.000 1.759 146 W CB 0.254 29.670 29.460 -0.074 0.000 1.093 146 W HN 0.018 nan 8.180 nan 0.000 0.648 147 G N 2.110 110.986 108.800 0.126 0.000 2.212 147 G HA2 -0.271 3.689 3.960 0.001 0.000 0.255 147 G HA3 -0.271 3.689 3.960 0.001 0.000 0.255 147 G C -0.179 174.766 174.900 0.074 0.000 1.062 147 G CA 0.213 45.355 45.100 0.069 0.000 0.815 147 G HN 0.438 nan 8.290 nan 0.000 0.497 148 I N -3.295 117.324 120.570 0.081 0.000 2.865 148 I HA 0.797 4.967 4.170 0.001 0.000 0.302 148 I C -2.419 173.721 176.117 0.037 0.000 1.140 148 I CA -3.168 58.163 61.300 0.052 0.000 1.021 148 I CB 2.405 40.431 38.000 0.044 0.000 1.233 148 I HN -0.082 nan 8.210 nan 0.000 0.427 149 P HA 0.305 nan 4.420 nan 0.000 0.273 149 P C -2.679 174.620 177.300 -0.001 0.000 1.250 149 P CA -1.354 61.749 63.100 0.006 0.000 0.793 149 P CB -0.701 30.999 31.700 -0.000 0.000 1.011 150 P HA 0.129 nan 4.420 nan 0.000 0.263 150 P C 0.458 177.744 177.300 -0.025 0.000 1.195 150 P CA 0.593 63.679 63.100 -0.025 0.000 0.762 150 P CB 0.039 31.711 31.700 -0.047 0.000 0.799 151 G N 2.237 111.022 108.800 -0.025 0.000 2.557 151 G HA2 0.277 4.237 3.960 0.001 0.000 0.302 151 G HA3 0.277 4.237 3.960 0.001 0.000 0.302 151 G C 0.213 175.102 174.900 -0.019 0.000 1.311 151 G CA -0.406 44.680 45.100 -0.024 0.000 1.030 151 G HN 0.659 nan 8.290 nan 0.000 0.509 152 N N -2.252 116.448 118.700 -0.000 0.000 1.147 152 N HA -0.225 4.516 4.740 0.001 0.000 0.110 152 N C 0.636 176.115 175.510 -0.052 0.000 0.748 152 N CA 1.163 54.230 53.050 0.029 0.000 0.836 152 N CB -0.687 37.843 38.487 0.071 0.000 1.055 152 N HN 0.235 nan 8.380 nan 0.000 0.639 153 L N 1.809 122.961 121.223 -0.118 0.000 2.685 153 L HA 0.132 4.473 4.340 0.001 0.000 0.233 153 L C 1.933 178.713 176.870 -0.149 0.000 1.173 153 L CA 0.265 54.937 54.840 -0.281 0.000 0.961 153 L CB -0.606 41.015 42.059 -0.729 0.000 1.217 153 L HN 0.341 nan 8.230 nan 0.000 0.478 154 V N -0.191 119.688 119.914 -0.058 0.000 2.252 154 V HA -0.310 3.811 4.120 0.001 0.000 0.249 154 V C 2.467 178.542 176.094 -0.032 0.000 1.056 154 V CA 2.177 64.474 62.300 -0.006 0.000 1.022 154 V CB -0.505 31.311 31.823 -0.011 0.000 0.641 154 V HN 0.477 nan 8.190 nan 0.000 0.445 155 S N -0.754 114.910 115.700 -0.059 0.000 2.402 155 S HA -0.196 4.275 4.470 0.001 0.000 0.229 155 S C 2.002 176.572 174.600 -0.050 0.000 1.021 155 S CA 1.580 59.747 58.200 -0.054 0.000 0.974 155 S CB -0.289 62.878 63.200 -0.054 0.000 0.800 155 S HN 0.506 nan 8.310 nan 0.000 0.484 156 K N 2.399 122.748 120.400 -0.085 0.000 2.057 156 K HA 0.151 4.471 4.320 0.001 0.000 0.206 156 K C 2.005 178.567 176.600 -0.064 0.000 1.050 156 K CA 1.271 57.497 56.287 -0.101 0.000 0.935 156 K CB -0.796 31.591 32.500 -0.188 0.000 0.715 156 K HN 0.206 nan 8.250 nan 0.000 0.439 157 A N 0.805 123.600 122.820 -0.042 0.000 1.892 157 A HA -0.205 4.115 4.320 0.001 0.000 0.218 157 A C 2.137 179.774 177.584 0.089 0.000 1.188 157 A CA 2.056 54.116 52.037 0.039 0.000 0.631 157 A CB -0.538 18.539 19.000 0.129 0.000 0.822 157 A HN 0.301 nan 8.150 nan 0.000 0.447 158 M N -0.509 119.149 119.600 0.096 0.000 2.080 158 M HA -0.161 4.319 4.480 0.001 0.000 0.260 158 M C 2.553 178.882 176.300 0.049 0.000 1.068 158 M CA 1.757 57.112 55.300 0.093 0.000 1.109 158 M CB -1.598 31.030 32.600 0.047 0.000 1.342 158 M HN 0.503 nan 8.290 nan 0.000 0.405 159 A N 0.100 122.931 122.820 0.019 0.000 1.933 159 A HA -0.190 4.131 4.320 0.001 0.000 0.218 159 A C 1.886 179.484 177.584 0.023 0.000 1.175 159 A CA 2.039 54.086 52.037 0.017 0.000 0.628 159 A CB -0.745 18.254 19.000 -0.001 0.000 0.814 159 A HN 0.406 nan 8.150 nan 0.000 0.444 160 D N -0.928 119.482 120.400 0.017 0.000 2.144 160 D HA -0.087 4.553 4.640 0.001 0.000 0.200 160 D C 2.217 178.544 176.300 0.046 0.000 0.978 160 D CA 2.074 56.089 54.000 0.025 0.000 0.833 160 D CB -0.145 40.667 40.800 0.019 0.000 0.961 160 D HN 0.649 nan 8.370 nan 0.000 0.470 161 T N -3.126 111.456 114.554 0.046 0.000 3.018 161 T HA 0.209 4.559 4.350 0.001 0.000 0.246 161 T C 0.733 175.447 174.700 0.023 0.000 1.026 161 T CA -0.233 61.889 62.100 0.038 0.000 1.081 161 T CB 0.259 69.145 68.868 0.031 0.000 0.970 161 T HN -0.177 nan 8.240 nan 0.000 0.475 162 V N 2.059 121.991 119.914 0.030 0.000 2.513 162 V HA 0.736 4.857 4.120 0.001 0.000 0.299 162 V C 1.172 177.283 176.094 0.028 0.000 1.035 162 V CA -1.114 61.195 62.300 0.016 0.000 0.889 162 V CB 1.139 32.974 31.823 0.020 0.000 0.988 162 V HN 0.585 nan 8.190 nan 0.000 0.440 163 G N 0.982 109.796 108.800 0.023 0.000 2.760 163 G HA2 -0.034 3.927 3.960 0.001 0.000 0.236 163 G HA3 -0.034 3.927 3.960 0.001 0.000 0.236 163 G C 0.718 175.658 174.900 0.066 0.000 1.243 163 G CA 0.640 45.769 45.100 0.048 0.000 0.850 163 G HN 1.037 nan 8.290 nan 0.000 0.595 164 H N 0.610 119.680 119.070 0.000 0.000 2.290 164 H HA -0.096 4.460 4.556 0.001 0.000 0.298 164 H C 2.702 178.031 175.328 0.003 0.000 1.087 164 H CA 2.177 58.226 56.048 0.002 0.000 1.291 164 H CB 0.211 29.971 29.762 -0.003 0.000 1.369 164 H HN 0.364 nan 8.280 nan 0.000 0.492 165 R N 0.420 120.956 120.500 0.059 0.000 2.073 165 R HA -0.125 4.215 4.340 0.001 0.000 0.234 165 R C 2.493 178.762 176.300 -0.051 0.000 1.134 165 R CA 1.748 57.843 56.100 -0.008 0.000 0.952 165 R CB -0.758 29.551 30.300 0.015 0.000 0.850 165 R HN 0.615 nan 8.270 nan 0.000 0.433 166 Q N 0.148 119.925 119.800 -0.038 0.000 2.084 166 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 166 Q C 2.221 178.264 176.000 0.072 0.000 0.978 166 Q CA 1.920 57.710 55.803 -0.022 0.000 0.844 166 Q CB -0.042 28.701 28.738 0.008 0.000 0.898 166 Q HN 0.270 nan 8.270 nan 0.000 0.426 167 S N 1.029 116.751 115.700 0.036 0.000 2.348 167 S HA -0.129 4.341 4.470 0.001 0.000 0.221 167 S C 1.976 176.574 174.600 -0.004 0.000 1.033 167 S CA 0.947 59.172 58.200 0.043 0.000 1.010 167 S CB -0.327 62.866 63.200 -0.012 0.000 0.891 167 S HN 0.257 nan 8.310 nan 0.000 0.442 168 L N -0.123 121.040 121.223 -0.101 0.000 2.012 168 L HA -0.184 4.157 4.340 0.001 0.000 0.210 168 L C 2.365 179.199 176.870 -0.059 0.000 1.073 168 L CA 1.742 56.515 54.840 -0.112 0.000 0.748 168 L CB -0.570 41.370 42.059 -0.198 0.000 0.891 168 L HN 0.331 nan 8.230 nan 0.000 0.431 169 Y N -0.583 119.598 120.300 -0.198 0.000 2.114 169 Y HA -0.371 4.180 4.550 0.001 0.000 0.282 169 Y C 2.390 178.120 175.900 -0.284 0.000 1.165 169 Y CA 1.987 59.914 58.100 -0.290 0.000 1.148 169 Y CB -0.247 37.930 38.460 -0.471 0.000 0.972 169 Y HN 0.068 nan 8.280 nan 0.000 0.504 170 Y N -0.717 119.632 120.300 0.082 0.000 2.243 170 Y HA -0.125 4.426 4.550 0.000 0.000 0.293 170 Y C 2.379 178.268 175.900 -0.018 0.000 1.124 170 Y CA 1.259 59.394 58.100 0.058 0.000 1.159 170 Y CB -0.594 37.978 38.460 0.186 0.000 1.008 170 Y HN 0.075 nan 8.280 nan 0.000 0.527 171 I N -0.556 120.066 120.570 0.087 0.000 2.264 171 I HA -0.363 3.808 4.170 0.001 0.000 0.248 171 I C 2.134 178.230 176.117 -0.034 0.000 1.111 171 I CA 1.657 62.960 61.300 0.005 0.000 1.382 171 I CB -0.313 37.671 38.000 -0.027 0.000 1.060 171 I HN 0.281 nan 8.210 nan 0.000 0.418 172 M N -0.510 119.036 119.600 -0.090 0.000 2.334 172 M HA -0.087 4.393 4.480 0.001 0.000 0.266 172 M C 2.295 178.510 176.300 -0.142 0.000 1.082 172 M CA 1.817 57.048 55.300 -0.114 0.000 1.141 172 M CB -0.260 32.263 32.600 -0.128 0.000 1.380 172 M HN 0.381 nan 8.290 nan 0.000 0.440 173 T N -3.808 110.614 114.554 -0.221 0.000 3.039 173 T HA 0.272 4.623 4.350 0.001 0.000 0.250 173 T C 1.558 176.213 174.700 -0.074 0.000 1.052 173 T CA 0.799 62.767 62.100 -0.221 0.000 1.125 173 T CB 0.125 68.716 68.868 -0.462 0.000 0.908 173 T HN 0.515 nan 8.240 nan 0.000 0.473 174 G N 1.735 110.539 108.800 0.007 0.000 2.148 174 G HA2 -0.255 3.705 3.960 0.001 0.000 0.254 174 G HA3 -0.255 3.705 3.960 0.001 0.000 0.254 174 G C -0.043 174.974 174.900 0.195 0.000 0.981 174 G CA 0.211 45.377 45.100 0.111 0.000 0.670 174 G HN 0.703 nan 8.290 nan 0.000 0.528 175 K N 0.795 121.325 120.400 0.218 0.000 2.355 175 K HA 0.430 4.750 4.320 0.001 0.000 0.270 175 K C 0.884 177.781 176.600 0.495 0.000 1.003 175 K CA 0.200 56.681 56.287 0.325 0.000 0.957 175 K CB 0.515 33.198 32.500 0.305 0.000 0.939 175 K HN 0.094 nan 8.250 nan 0.000 0.482 176 T N 2.739 117.533 114.554 0.399 0.000 2.918 176 T HA 0.360 4.710 4.350 0.001 0.000 0.302 176 T C -0.598 174.337 174.700 0.392 0.000 1.045 176 T CA -0.087 62.211 62.100 0.330 0.000 1.114 176 T CB 0.002 69.054 68.868 0.306 0.000 0.965 176 T HN 0.410 nan 8.240 nan 0.000 0.540 177 F N -0.518 119.513 119.950 0.134 0.000 2.631 177 F HA 0.781 5.308 4.527 0.000 0.000 0.308 177 F C 0.070 175.951 175.800 0.136 0.000 1.097 177 F CA -1.511 56.532 58.000 0.071 0.000 0.952 177 F CB 0.706 39.608 39.000 -0.163 0.000 1.307 177 F HN 0.643 nan 8.300 nan 0.000 0.450 178 G N 0.168 109.142 108.800 0.290 0.000 2.522 178 G HA2 0.429 4.390 3.960 0.001 0.000 0.304 178 G HA3 0.429 4.390 3.960 0.001 0.000 0.304 178 G C 0.713 175.762 174.900 0.249 0.000 1.210 178 G CA -0.528 44.696 45.100 0.206 0.000 0.960 178 G HN 1.171 nan 8.290 nan 0.000 0.497 179 G N -0.650 108.267 108.800 0.194 0.000 2.476 179 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 179 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 179 G C 1.632 176.557 174.900 0.042 0.000 1.164 179 G CA 1.110 46.300 45.100 0.152 0.000 0.768 179 G HN 0.481 nan 8.290 nan 0.000 0.560 180 Q N 0.335 120.157 119.800 0.035 0.000 2.084 180 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 180 Q C 3.017 179.011 176.000 -0.009 0.000 0.978 180 Q CA 2.143 57.950 55.803 0.006 0.000 0.844 180 Q CB -0.631 28.114 28.738 0.012 0.000 0.898 180 Q HN 0.626 nan 8.270 nan 0.000 0.426 181 K N 0.811 121.225 120.400 0.024 0.000 2.057 181 K HA 0.005 4.325 4.320 0.001 0.000 0.207 181 K C 2.156 178.690 176.600 -0.111 0.000 1.049 181 K CA 1.592 57.872 56.287 -0.012 0.000 0.931 181 K CB -1.073 31.470 32.500 0.071 0.000 0.714 181 K HN 0.335 nan 8.250 nan 0.000 0.440 182 A N 1.021 123.789 122.820 -0.086 0.000 1.902 182 A HA 0.231 4.551 4.320 0.001 0.000 0.217 182 A C 2.790 180.230 177.584 -0.240 0.000 1.181 182 A CA 2.221 54.098 52.037 -0.266 0.000 0.623 182 A CB -0.852 17.730 19.000 -0.697 0.000 0.818 182 A HN 0.936 nan 8.150 nan 0.000 0.443 183 A N -0.652 122.069 122.820 -0.165 0.000 1.969 183 A HA -0.142 4.178 4.320 0.001 0.000 0.218 183 A C 2.070 179.594 177.584 -0.099 0.000 1.169 183 A CA 1.678 53.642 52.037 -0.122 0.000 0.635 183 A CB -0.402 18.548 19.000 -0.084 0.000 0.810 183 A HN 0.589 nan 8.150 nan 0.000 0.445 184 E N -0.362 119.782 120.200 -0.093 0.000 2.152 184 E HA -0.108 4.243 4.350 0.001 0.000 0.192 184 E C 1.836 178.384 176.600 -0.087 0.000 0.983 184 E CA 0.998 57.353 56.400 -0.075 0.000 0.818 184 E CB -0.182 29.483 29.700 -0.059 0.000 0.758 184 E HN 0.650 nan 8.360 nan 0.000 0.467 185 M N -0.956 118.568 119.600 -0.126 0.000 2.476 185 M HA 0.001 4.481 4.480 0.001 0.000 0.262 185 M C 1.358 177.600 176.300 -0.097 0.000 1.079 185 M CA 1.221 56.443 55.300 -0.130 0.000 1.104 185 M CB 0.403 32.867 32.600 -0.227 0.000 1.409 185 M HN 0.363 nan 8.290 nan 0.000 0.467 186 G N -0.044 108.697 108.800 -0.100 0.000 2.176 186 G HA2 -0.263 3.698 3.960 0.001 0.000 0.232 186 G HA3 -0.263 3.698 3.960 0.001 0.000 0.232 186 G C 0.588 175.441 174.900 -0.079 0.000 0.986 186 G CA 0.290 45.347 45.100 -0.072 0.000 0.643 186 G HN 0.395 nan 8.290 nan 0.000 0.522 187 L N 0.839 121.991 121.223 -0.118 0.000 2.042 187 L HA 0.291 4.631 4.340 0.001 0.000 0.210 187 L C 1.729 178.501 176.870 -0.163 0.000 1.076 187 L CA 2.683 57.444 54.840 -0.132 0.000 0.749 187 L CB -0.196 41.742 42.059 -0.202 0.000 0.893 187 L HN 0.925 nan 8.230 nan 0.000 0.432 188 V N -4.308 115.493 119.914 -0.190 0.000 3.019 188 V HA 0.442 4.563 4.120 0.001 0.000 0.317 188 V C 0.854 176.881 176.094 -0.112 0.000 1.094 188 V CA -0.569 61.634 62.300 -0.162 0.000 1.000 188 V CB 1.349 33.059 31.823 -0.188 0.000 1.060 188 V HN 0.177 nan 8.190 nan 0.000 0.443 189 N N 0.304 118.950 118.700 -0.091 0.000 2.142 189 N HA 0.069 4.810 4.740 0.001 0.000 0.186 189 N C 0.320 175.789 175.510 -0.067 0.000 1.023 189 N CA 1.553 54.560 53.050 -0.072 0.000 0.852 189 N CB 0.127 38.577 38.487 -0.062 0.000 0.998 189 N HN 0.884 nan 8.380 nan 0.000 0.424 190 E N -1.103 119.057 120.200 -0.067 0.000 2.372 190 E HA 0.359 4.709 4.350 0.001 0.000 0.279 190 E C -1.767 174.802 176.600 -0.053 0.000 0.946 190 E CA -0.419 55.948 56.400 -0.054 0.000 0.769 190 E CB 1.880 31.555 29.700 -0.041 0.000 1.230 190 E HN -0.082 nan 8.360 nan 0.000 0.442 191 S N 1.852 117.527 115.700 -0.042 0.000 2.502 191 S HA 0.737 5.207 4.470 0.001 0.000 0.304 191 S C -1.157 173.430 174.600 -0.022 0.000 1.097 191 S CA -0.489 57.694 58.200 -0.029 0.000 1.045 191 S CB 1.113 64.300 63.200 -0.022 0.000 1.019 191 S HN 0.442 nan 8.310 nan 0.000 0.481 192 V N 2.179 122.081 119.914 -0.020 0.000 3.114 192 V HA 0.778 4.898 4.120 0.001 0.000 0.308 192 V C -3.126 172.956 176.094 -0.020 0.000 1.168 192 V CA -2.807 59.482 62.300 -0.018 0.000 1.015 192 V CB 1.201 33.015 31.823 -0.015 0.000 1.050 192 V HN 0.618 nan 8.190 nan 0.000 0.433 193 P HA 0.122 nan 4.420 nan 0.000 0.266 193 P C 0.817 178.102 177.300 -0.026 0.000 1.195 193 P CA 0.016 63.102 63.100 -0.023 0.000 0.768 193 P CB 0.561 32.251 31.700 -0.017 0.000 0.838 194 L N 4.724 125.925 121.223 -0.037 0.000 2.089 194 L HA -0.287 4.054 4.340 0.001 0.000 0.213 194 L C 2.074 178.929 176.870 -0.026 0.000 1.079 194 L CA 2.490 57.306 54.840 -0.039 0.000 0.758 194 L CB -1.428 40.597 42.059 -0.055 0.000 0.891 194 L HN 0.445 nan 8.230 nan 0.000 0.433 195 A N -1.502 121.304 122.820 -0.022 0.000 2.024 195 A HA -0.243 4.077 4.320 0.001 0.000 0.220 195 A C 2.052 179.630 177.584 -0.010 0.000 1.164 195 A CA 1.950 53.977 52.037 -0.016 0.000 0.643 195 A CB -0.438 18.554 19.000 -0.014 0.000 0.806 195 A HN 0.708 nan 8.150 nan 0.000 0.451 196 Q N -1.416 118.379 119.800 -0.008 0.000 2.179 196 Q HA 0.293 4.634 4.340 0.001 0.000 0.213 196 Q C 1.311 177.313 176.000 0.004 0.000 0.833 196 Q CA -0.338 55.464 55.803 -0.002 0.000 0.990 196 Q CB 0.411 29.147 28.738 -0.003 0.000 1.132 196 Q HN 0.526 nan 8.270 nan 0.000 0.493 197 L N 0.525 121.749 121.223 0.002 0.000 2.023 197 L HA -0.074 4.266 4.340 0.001 0.000 0.205 197 L C 2.178 179.071 176.870 0.038 0.000 1.073 197 L CA 1.913 56.759 54.840 0.010 0.000 0.745 197 L CB -0.193 41.866 42.059 0.001 0.000 0.900 197 L HN 0.079 nan 8.230 nan 0.000 0.435 198 R N -0.470 120.055 120.500 0.042 0.000 2.081 198 R HA -0.221 4.120 4.340 0.001 0.000 0.235 198 R C 2.329 178.676 176.300 0.079 0.000 1.131 198 R CA 1.692 57.836 56.100 0.073 0.000 0.960 198 R CB -0.291 30.023 30.300 0.023 0.000 0.856 198 R HN 0.642 nan 8.270 nan 0.000 0.436 199 E N -0.247 119.980 120.200 0.045 0.000 2.049 199 E HA -0.207 4.144 4.350 0.001 0.000 0.198 199 E C 1.724 178.348 176.600 0.040 0.000 1.007 199 E CA 1.946 58.370 56.400 0.040 0.000 0.809 199 E CB -0.019 29.694 29.700 0.021 0.000 0.749 199 E HN 0.198 nan 8.360 nan 0.000 0.450 200 V N 0.657 120.590 119.914 0.031 0.000 2.453 200 V HA -0.197 3.924 4.120 0.001 0.000 0.247 200 V C 2.383 178.493 176.094 0.028 0.000 1.048 200 V CA 2.048 64.361 62.300 0.021 0.000 1.049 200 V CB -0.560 31.268 31.823 0.007 0.000 0.672 200 V HN 0.407 nan 8.190 nan 0.000 0.457 201 T N 0.149 114.732 114.554 0.048 0.000 2.746 201 T HA -0.078 4.272 4.350 0.001 0.000 0.267 201 T C 1.820 176.551 174.700 0.051 0.000 1.039 201 T CA 1.559 63.691 62.100 0.052 0.000 1.142 201 T CB -0.192 68.734 68.868 0.097 0.000 0.866 201 T HN 0.324 nan 8.240 nan 0.000 0.444 202 I N 0.626 121.249 120.570 0.088 0.000 2.439 202 I HA -0.079 4.091 4.170 0.001 0.000 0.251 202 I C 2.714 178.860 176.117 0.048 0.000 1.139 202 I CA 1.017 62.372 61.300 0.092 0.000 1.438 202 I CB -0.260 37.829 38.000 0.148 0.000 1.085 202 I HN 0.329 nan 8.210 nan 0.000 0.427 203 E N 1.083 121.305 120.200 0.037 0.000 2.085 203 E HA -0.284 4.066 4.350 0.001 0.000 0.194 203 E C 2.222 178.827 176.600 0.009 0.000 0.994 203 E CA 1.350 57.762 56.400 0.021 0.000 0.801 203 E CB 0.018 29.727 29.700 0.015 0.000 0.743 203 E HN 0.270 nan 8.360 nan 0.000 0.453 204 L N 0.841 122.067 121.223 0.005 0.000 2.017 204 L HA -0.071 4.269 4.340 0.001 0.000 0.208 204 L C 2.262 179.125 176.870 -0.011 0.000 1.073 204 L CA 2.222 57.058 54.840 -0.007 0.000 0.745 204 L CB -0.876 41.176 42.059 -0.010 0.000 0.894 204 L HN 0.173 nan 8.230 nan 0.000 0.432 205 A N -0.681 122.129 122.820 -0.015 0.000 1.933 205 A HA -0.178 4.142 4.320 0.001 0.000 0.218 205 A C 2.371 179.944 177.584 -0.018 0.000 1.175 205 A CA 1.425 53.443 52.037 -0.033 0.000 0.628 205 A CB -0.480 18.476 19.000 -0.074 0.000 0.814 205 A HN 0.438 nan 8.150 nan 0.000 0.444 206 R N -0.642 119.856 120.500 -0.004 0.000 2.090 206 R HA -0.092 4.248 4.340 0.001 0.000 0.228 206 R C 2.005 178.304 176.300 -0.001 0.000 1.110 206 R CA 1.376 57.478 56.100 0.003 0.000 0.973 206 R CB -0.820 29.488 30.300 0.014 0.000 0.869 206 R HN 0.751 nan 8.270 nan 0.000 0.440 207 N N 0.979 119.677 118.700 -0.004 0.000 2.104 207 N HA -0.123 4.618 4.740 0.001 0.000 0.190 207 N C 1.838 177.342 175.510 -0.011 0.000 1.024 207 N CA 0.961 54.007 53.050 -0.007 0.000 0.853 207 N CB -0.091 38.390 38.487 -0.010 0.000 1.008 207 N HN 0.095 nan 8.380 nan 0.000 0.424 208 L N 0.157 121.372 121.223 -0.012 0.000 2.131 208 L HA -0.130 4.210 4.340 0.001 0.000 0.210 208 L C 2.010 178.873 176.870 -0.011 0.000 1.092 208 L CA 0.660 55.492 54.840 -0.013 0.000 0.759 208 L CB -0.403 41.649 42.059 -0.012 0.000 0.903 208 L HN 0.323 nan 8.230 nan 0.000 0.435 209 L N -0.526 120.692 121.223 -0.008 0.000 2.275 209 L HA -0.158 4.183 4.340 0.001 0.000 0.215 209 L C 2.393 179.261 176.870 -0.004 0.000 1.119 209 L CA 0.875 55.712 54.840 -0.005 0.000 0.790 209 L CB -0.361 41.698 42.059 -0.000 0.000 0.919 209 L HN 0.293 nan 8.230 nan 0.000 0.443 210 E N 0.013 120.210 120.200 -0.005 0.000 2.153 210 E HA -0.112 4.238 4.350 0.001 0.000 0.194 210 E C 0.331 176.926 176.600 -0.008 0.000 0.988 210 E CA 0.672 57.069 56.400 -0.005 0.000 0.811 210 E CB 0.203 29.899 29.700 -0.006 0.000 0.746 210 E HN 0.317 nan 8.360 nan 0.000 0.466 211 K N 1.548 121.941 120.400 -0.012 0.000 2.126 211 K HA 0.109 4.430 4.320 0.001 0.000 0.257 211 K C 0.130 176.720 176.600 -0.017 0.000 1.007 211 K CA -0.589 55.688 56.287 -0.016 0.000 0.928 211 K CB 0.304 32.792 32.500 -0.020 0.000 1.013 211 K HN -0.083 nan 8.250 nan 0.000 0.473 212 N N 2.696 121.385 118.700 -0.019 0.000 2.440 212 N HA -0.020 4.720 4.740 0.001 0.000 0.265 212 N C -1.801 173.691 175.510 -0.030 0.000 1.239 212 N CA -1.068 51.969 53.050 -0.022 0.000 0.909 212 N CB 0.708 39.182 38.487 -0.021 0.000 1.066 212 N HN 0.157 nan 8.380 nan 0.000 0.474 213 P HA -0.142 nan 4.420 nan 0.000 0.216 213 P C 1.460 178.723 177.300 -0.063 0.000 1.153 213 P CA 0.793 63.867 63.100 -0.042 0.000 0.858 213 P CB 0.357 32.035 31.700 -0.036 0.000 0.789 214 V N -0.648 119.231 119.914 -0.057 0.000 2.358 214 V HA -0.173 3.948 4.120 0.001 0.000 0.246 214 V C 2.477 178.525 176.094 -0.076 0.000 1.047 214 V CA 1.565 63.824 62.300 -0.068 0.000 1.035 214 V CB -1.091 30.704 31.823 -0.047 0.000 0.658 214 V HN -0.045 nan 8.190 nan 0.000 0.452 215 V N -0.406 119.474 119.914 -0.057 0.000 2.295 215 V HA -0.265 3.855 4.120 0.001 0.000 0.246 215 V C 2.320 178.376 176.094 -0.063 0.000 1.049 215 V CA 1.935 64.203 62.300 -0.053 0.000 1.024 215 V CB -0.503 31.298 31.823 -0.036 0.000 0.648 215 V HN 0.445 nan 8.190 nan 0.000 0.447 216 L N -0.233 120.952 121.223 -0.063 0.000 2.046 216 L HA -0.211 4.129 4.340 0.001 0.000 0.208 216 L C 2.819 179.625 176.870 -0.105 0.000 1.077 216 L CA 1.895 56.697 54.840 -0.063 0.000 0.747 216 L CB -0.401 41.629 42.059 -0.048 0.000 0.896 216 L HN 0.314 nan 8.230 nan 0.000 0.432 217 R N -0.283 120.114 120.500 -0.171 0.000 2.075 217 R HA -0.172 4.168 4.340 0.001 0.000 0.232 217 R C 2.226 178.278 176.300 -0.414 0.000 1.126 217 R CA 1.381 57.253 56.100 -0.380 0.000 0.963 217 R CB -0.207 29.875 30.300 -0.363 0.000 0.858 217 R HN 0.403 nan 8.270 nan 0.000 0.435 218 A N 0.820 123.517 122.820 -0.205 0.000 1.883 218 A HA -0.153 4.167 4.320 0.001 0.000 0.217 218 A C 2.346 179.906 177.584 -0.041 0.000 1.186 218 A CA 1.887 53.861 52.037 -0.106 0.000 0.624 218 A CB -0.759 18.194 19.000 -0.078 0.000 0.822 218 A HN 0.543 nan 8.150 nan 0.000 0.444 219 A N 0.714 123.512 122.820 -0.036 0.000 1.873 219 A HA -0.153 4.167 4.320 0.001 0.000 0.215 219 A C 2.147 179.786 177.584 0.092 0.000 1.186 219 A CA 1.942 53.989 52.037 0.016 0.000 0.616 219 A CB -0.461 18.534 19.000 -0.008 0.000 0.823 219 A HN 0.707 nan 8.150 nan 0.000 0.442 220 K N -1.012 119.433 120.400 0.075 0.000 2.116 220 K HA -0.104 4.216 4.320 0.001 0.000 0.203 220 K C 1.745 178.531 176.600 0.309 0.000 1.052 220 K CA 1.399 57.791 56.287 0.176 0.000 0.952 220 K CB -0.679 31.904 32.500 0.138 0.000 0.729 220 K HN 0.691 nan 8.250 nan 0.000 0.446 221 H N 0.423 119.571 119.070 0.130 0.000 2.387 221 H HA -0.041 4.516 4.556 0.001 0.000 0.299 221 H C 2.321 177.753 175.328 0.174 0.000 1.090 221 H CA 0.693 56.825 56.048 0.140 0.000 1.332 221 H CB 0.107 29.941 29.762 0.120 0.000 1.386 221 H HN 0.528 nan 8.280 nan 0.000 0.516 222 G N 0.158 109.142 108.800 0.307 0.000 2.408 222 G HA2 -0.232 3.728 3.960 0.001 0.000 0.215 222 G HA3 -0.232 3.728 3.960 0.001 0.000 0.215 222 G C 1.485 176.527 174.900 0.238 0.000 1.156 222 G CA 0.178 45.463 45.100 0.309 0.000 0.793 222 G HN 0.359 nan 8.290 nan 0.000 0.535 223 F N 1.683 121.694 119.950 0.102 0.000 2.102 223 F HA 0.023 4.551 4.527 0.001 0.000 0.298 223 F C 2.650 178.477 175.800 0.045 0.000 1.105 223 F CA 1.752 59.782 58.000 0.049 0.000 1.239 223 F CB 0.041 39.055 39.000 0.023 0.000 0.991 223 F HN 0.016 nan 8.300 nan 0.000 0.474 224 K N -0.260 120.126 120.400 -0.024 0.000 2.097 224 K HA -0.202 4.118 4.320 0.001 0.000 0.206 224 K C 2.180 178.654 176.600 -0.210 0.000 1.049 224 K CA 1.383 57.594 56.287 -0.127 0.000 0.933 224 K CB -0.265 32.280 32.500 0.076 0.000 0.717 224 K HN 0.090 nan 8.250 nan 0.000 0.442 225 R N 1.473 121.891 120.500 -0.137 0.000 2.092 225 R HA -0.115 4.225 4.340 0.001 0.000 0.231 225 R C 2.368 178.473 176.300 -0.325 0.000 1.119 225 R CA 1.661 57.616 56.100 -0.242 0.000 0.970 225 R CB -0.885 29.219 30.300 -0.327 0.000 0.864 225 R HN 0.498 nan 8.270 nan 0.000 0.440 226 C N 0.019 119.149 119.300 -0.284 0.000 2.432 226 C HA 0.132 4.593 4.460 0.001 0.000 0.282 226 C C 2.117 176.925 174.990 -0.303 0.000 1.388 226 C CA 0.141 59.000 59.018 -0.265 0.000 1.777 226 C CB -0.793 26.840 27.740 -0.179 0.000 1.882 226 C HN 0.406 nan 8.230 nan 0.000 0.520 227 R N 1.296 121.567 120.500 -0.381 0.000 2.152 227 R HA -0.076 4.264 4.340 0.001 0.000 0.232 227 R C 1.958 178.148 176.300 -0.183 0.000 1.117 227 R CA 1.747 57.669 56.100 -0.296 0.000 0.981 227 R CB -0.343 29.755 30.300 -0.336 0.000 0.870 227 R HN 0.734 nan 8.270 nan 0.000 0.451 228 E N -0.143 119.943 120.200 -0.191 0.000 2.478 228 E HA 0.029 4.380 4.350 0.001 0.000 0.194 228 E C -0.314 176.214 176.600 -0.120 0.000 1.045 228 E CA 0.186 56.500 56.400 -0.142 0.000 0.868 228 E CB 0.350 29.959 29.700 -0.152 0.000 0.885 228 E HN -0.025 nan 8.360 nan 0.000 0.505 229 L N 0.643 121.788 121.223 -0.131 0.000 2.341 229 L HA 0.230 4.570 4.340 0.001 0.000 0.267 229 L C 0.472 177.326 176.870 -0.027 0.000 1.009 229 L CA -0.796 53.988 54.840 -0.094 0.000 0.819 229 L CB 1.726 43.695 42.059 -0.151 0.000 1.323 229 L HN -0.076 nan 8.230 nan 0.000 0.425 230 T N -2.579 111.997 114.554 0.038 0.000 2.766 230 T HA 0.065 4.415 4.350 0.001 0.000 0.295 230 T C 1.018 175.836 174.700 0.196 0.000 1.024 230 T CA 0.024 62.213 62.100 0.148 0.000 1.018 230 T CB 0.389 69.335 68.868 0.130 0.000 1.002 230 T HN 0.444 nan 8.240 nan 0.000 0.532 231 W N 0.842 122.141 121.300 -0.001 0.000 2.338 231 W HA 0.043 4.703 4.660 0.000 0.000 0.304 231 W C 2.418 178.951 176.519 0.024 0.000 1.212 231 W CA 1.302 58.653 57.345 0.010 0.000 1.264 231 W CB -0.837 28.629 29.460 0.009 0.000 1.142 231 W HN 0.820 nan 8.180 nan 0.000 0.512 232 E N -0.132 120.224 120.200 0.262 0.000 2.077 232 E HA -0.219 4.131 4.350 0.001 0.000 0.193 232 E C 2.002 178.679 176.600 0.128 0.000 0.989 232 E CA 1.688 58.188 56.400 0.168 0.000 0.800 232 E CB -0.749 29.024 29.700 0.121 0.000 0.746 232 E HN 0.382 nan 8.360 nan 0.000 0.452 233 Q N 0.237 120.100 119.800 0.106 0.000 2.084 233 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 233 Q C 1.792 177.853 176.000 0.102 0.000 0.978 233 Q CA 1.101 56.953 55.803 0.082 0.000 0.844 233 Q CB -0.157 28.604 28.738 0.039 0.000 0.898 233 Q HN 0.245 nan 8.270 nan 0.000 0.426 234 N N 0.683 119.427 118.700 0.074 0.000 2.309 234 N HA -0.162 4.579 4.740 0.001 0.000 0.182 234 N C 1.517 177.064 175.510 0.063 0.000 1.018 234 N CA 0.810 53.902 53.050 0.070 0.000 0.876 234 N CB -0.045 38.397 38.487 -0.075 0.000 0.972 234 N HN 0.368 nan 8.380 nan 0.000 0.434 235 E N 0.810 121.062 120.200 0.086 0.000 2.051 235 E HA -0.214 4.136 4.350 0.001 0.000 0.192 235 E C 1.274 177.990 176.600 0.194 0.000 0.991 235 E CA 1.306 57.779 56.400 0.121 0.000 0.799 235 E CB 0.001 29.805 29.700 0.173 0.000 0.748 235 E HN 0.168 nan 8.360 nan 0.000 0.449 236 D N -0.539 119.963 120.400 0.171 0.000 2.084 236 D HA -0.216 4.424 4.640 0.001 0.000 0.196 236 D C 1.982 178.378 176.300 0.161 0.000 0.985 236 D CA 1.398 55.496 54.000 0.164 0.000 0.826 236 D CB -0.548 40.331 40.800 0.131 0.000 0.978 236 D HN 0.331 nan 8.370 nan 0.000 0.456 237 Y N 0.503 120.828 120.300 0.042 0.000 2.181 237 Y HA -0.106 4.444 4.550 0.001 0.000 0.288 237 Y C 2.161 178.068 175.900 0.011 0.000 1.146 237 Y CA 1.546 59.658 58.100 0.020 0.000 1.164 237 Y CB -0.190 38.265 38.460 -0.008 0.000 0.982 237 Y HN 0.013 nan 8.280 nan 0.000 0.515 238 L N -1.324 119.812 121.223 -0.146 0.000 2.131 238 L HA -0.184 4.157 4.340 0.001 0.000 0.206 238 L C 2.039 178.762 176.870 -0.244 0.000 1.087 238 L CA 1.082 55.743 54.840 -0.299 0.000 0.767 238 L CB -0.596 41.340 42.059 -0.204 0.000 0.917 238 L HN 0.270 nan 8.230 nan 0.000 0.441 239 Y N -0.475 119.761 120.300 -0.106 0.000 2.293 239 Y HA -0.208 4.343 4.550 0.001 0.000 0.291 239 Y C 2.605 178.443 175.900 -0.103 0.000 1.137 239 Y CA 0.524 58.575 58.100 -0.082 0.000 1.202 239 Y CB -0.142 38.296 38.460 -0.038 0.000 0.990 239 Y HN 0.176 nan 8.280 nan 0.000 0.537 240 A N 0.248 123.084 122.820 0.027 0.000 1.933 240 A HA -0.172 4.148 4.320 0.001 0.000 0.218 240 A C 2.156 179.674 177.584 -0.109 0.000 1.175 240 A CA 1.421 53.436 52.037 -0.037 0.000 0.628 240 A CB -0.266 18.715 19.000 -0.032 0.000 0.814 240 A HN 0.163 nan 8.150 nan 0.000 0.444 241 K N -0.284 119.965 120.400 -0.251 0.000 2.057 241 K HA -0.022 4.299 4.320 0.001 0.000 0.206 241 K C 1.952 178.486 176.600 -0.110 0.000 1.050 241 K CA 0.730 56.880 56.287 -0.228 0.000 0.935 241 K CB -0.848 31.427 32.500 -0.375 0.000 0.715 241 K HN 0.451 nan 8.250 nan 0.000 0.439 242 L N 2.235 123.409 121.223 -0.081 0.000 2.012 242 L HA -0.212 4.128 4.340 0.001 0.000 0.210 242 L C 1.324 178.196 176.870 0.004 0.000 1.073 242 L CA 2.126 56.954 54.840 -0.020 0.000 0.748 242 L CB -0.915 41.167 42.059 0.037 0.000 0.891 242 L HN 0.115 nan 8.230 nan 0.000 0.431 243 D N -0.669 119.742 120.400 0.018 0.000 2.117 243 D HA -0.212 4.429 4.640 0.001 0.000 0.198 243 D C 2.123 178.419 176.300 -0.006 0.000 0.982 243 D CA 1.062 55.068 54.000 0.009 0.000 0.828 243 D CB -0.057 40.749 40.800 0.010 0.000 0.967 243 D HN 0.475 nan 8.370 nan 0.000 0.464 244 Q N 0.505 120.296 119.800 -0.016 0.000 2.077 244 Q HA -0.197 4.143 4.340 0.001 0.000 0.206 244 Q C 2.133 178.121 176.000 -0.019 0.000 0.989 244 Q CA 1.768 57.561 55.803 -0.017 0.000 0.853 244 Q CB -0.136 28.587 28.738 -0.024 0.000 0.907 244 Q HN 0.093 nan 8.270 nan 0.000 0.418 245 S N -0.268 115.415 115.700 -0.028 0.000 2.359 245 S HA -0.175 4.295 4.470 0.001 0.000 0.224 245 S C 1.856 176.444 174.600 -0.019 0.000 1.035 245 S CA 1.418 59.600 58.200 -0.029 0.000 1.018 245 S CB -0.120 63.059 63.200 -0.035 0.000 0.876 245 S HN 0.413 nan 8.310 nan 0.000 0.448 246 R N 0.049 120.541 120.500 -0.012 0.000 2.092 246 R HA -0.010 4.330 4.340 0.001 0.000 0.231 246 R C 2.366 178.661 176.300 -0.008 0.000 1.119 246 R CA 1.360 57.456 56.100 -0.008 0.000 0.970 246 R CB -0.554 29.744 30.300 -0.002 0.000 0.864 246 R HN 0.403 nan 8.270 nan 0.000 0.440 247 L N 0.786 122.004 121.223 -0.008 0.000 2.093 247 L HA -0.093 4.247 4.340 0.001 0.000 0.208 247 L C 1.715 178.580 176.870 -0.008 0.000 1.085 247 L CA 1.710 56.546 54.840 -0.007 0.000 0.755 247 L CB 0.017 42.073 42.059 -0.005 0.000 0.904 247 L HN 0.096 nan 8.230 nan 0.000 0.435 248 L N -0.581 120.635 121.223 -0.011 0.000 2.590 248 L HA 0.081 4.421 4.340 0.001 0.000 0.227 248 L C 1.590 178.451 176.870 -0.015 0.000 1.099 248 L CA 0.400 55.233 54.840 -0.012 0.000 0.872 248 L CB -0.546 41.504 42.059 -0.014 0.000 1.088 248 L HN 0.297 nan 8.230 nan 0.000 0.479 249 D N -0.896 119.494 120.400 -0.017 0.000 2.378 249 D HA -0.116 4.524 4.640 0.001 0.000 0.222 249 D C 0.516 176.808 176.300 -0.014 0.000 0.980 249 D CA 0.589 54.578 54.000 -0.018 0.000 0.907 249 D CB -0.197 40.592 40.800 -0.019 0.000 0.899 249 D HN 0.082 nan 8.370 nan 0.000 0.527 250 T N -2.084 112.464 114.554 -0.011 0.000 0.545 250 T HA 0.329 4.680 4.350 0.001 0.000 0.773 250 T C -0.549 174.147 174.700 -0.006 0.000 0.992 250 T CA 0.920 63.015 62.100 -0.008 0.000 4.074 250 T CB -1.112 67.751 68.868 -0.007 0.000 2.302 250 T HN 1.068 nan 8.240 nan 0.000 0.398 251 E N 0.000 120.197 120.200 -0.005 0.000 2.725 251 E HA 0.000 4.350 4.350 0.001 0.000 0.291 251 E CA 0.000 nan 56.400 nan 0.000 0.976 251 E CB 0.000 nan 29.700 nan 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440