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 1beb_1_B DATA FIRST_RESID 5 DATA SEQUENCE QTMKGLDIQK VAGTWYSLAM AASDISLLDA QSAPLRVYVE ELKPTPEGDL DATA SEQUENCE EILLQKWENG EcAQKKIIAE KTKIPAVFKI DALNENKVLV LDTDYKKYLL DATA SEQUENCE FcMENSAEPE QSLVcQCLVR TPEVDDEALE KFDKALKALP MHIRLSFNPT DATA SEQUENCE QLEEQc 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.015 176.000 0.025 0.000 1.003 5 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 5 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 6 T N 4.659 119.228 114.554 0.024 0.000 2.876 6 T HA 0.341 nan 4.350 nan 0.000 0.289 6 T C -1.548 173.169 174.700 0.028 0.000 1.014 6 T CA -0.188 61.931 62.100 0.031 0.000 0.986 6 T CB 1.855 70.737 68.868 0.023 0.000 1.021 6 T HN 0.130 8.381 8.240 0.018 0.000 0.458 7 M N 5.892 125.512 119.600 0.033 0.000 2.251 7 M HA -0.087 nan 4.480 nan 0.000 0.346 7 M C -0.941 175.376 176.300 0.028 0.000 1.499 7 M CA 0.577 55.894 55.300 0.028 0.000 1.128 7 M CB 1.095 33.705 32.600 0.016 0.000 1.809 7 M HN 0.249 8.565 8.290 0.043 0.000 0.464 8 K N 7.193 127.610 120.400 0.027 0.000 2.379 8 K HA -0.077 nan 4.320 nan 0.000 0.284 8 K C 0.446 177.072 176.600 0.043 0.000 1.044 8 K CA 0.915 57.219 56.287 0.028 0.000 0.974 8 K CB 0.198 32.712 32.500 0.024 0.000 0.962 8 K HN 0.358 8.624 8.250 0.027 0.000 0.474 9 G N 4.722 113.548 108.800 0.045 0.000 2.160 9 G HA2 -0.291 nan 3.960 nan 0.000 0.244 9 G HA3 -0.291 nan 3.960 nan 0.000 0.244 9 G C -0.325 174.640 174.900 0.108 0.000 1.022 9 G CA -0.133 45.006 45.100 0.065 0.000 0.741 9 G HN 0.328 8.637 8.290 0.031 0.000 0.508 10 L N -0.364 120.923 121.223 0.106 0.000 2.513 10 L HA -0.098 nan 4.340 nan 0.000 0.272 10 L C -0.606 176.378 176.870 0.190 0.000 1.187 10 L CA 0.567 55.509 54.840 0.169 0.000 0.895 10 L CB 0.648 42.786 42.059 0.132 0.000 1.147 10 L HN -0.589 7.685 8.230 0.073 0.000 0.483 11 D N 8.437 129.000 120.400 0.272 0.000 2.473 11 D HA 0.143 nan 4.640 nan 0.000 0.226 11 D C 0.174 176.586 176.300 0.185 0.000 1.089 11 D CA -1.704 52.380 54.000 0.139 0.000 0.883 11 D CB 0.659 41.447 40.800 -0.019 0.000 1.029 11 D HN 0.009 8.668 8.370 0.482 0.000 0.517 12 I N 5.529 126.205 120.570 0.177 0.000 2.530 12 I HA -0.377 nan 4.170 nan 0.000 0.257 12 I C 1.036 177.220 176.117 0.112 0.000 1.179 12 I CA 1.547 62.952 61.300 0.175 0.000 1.440 12 I CB 0.410 38.541 38.000 0.218 0.000 1.087 12 I HN 0.493 8.801 8.210 0.163 0.000 0.440 13 Q N -1.274 118.566 119.800 0.066 0.000 2.226 13 Q HA -0.282 nan 4.340 nan 0.000 0.204 13 Q C 2.465 178.482 176.000 0.028 0.000 0.975 13 Q CA 2.567 58.389 55.803 0.032 0.000 0.866 13 Q CB -0.729 28.011 28.738 0.003 0.000 0.915 13 Q HN -0.249 8.245 8.270 0.059 -0.188 0.440 14 K N -1.468 118.933 120.400 0.002 0.000 2.487 14 K HA -0.020 nan 4.320 nan 0.000 0.192 14 K C 0.919 177.668 176.600 0.248 0.000 1.027 14 K CA 1.304 57.575 56.287 -0.027 0.000 1.054 14 K CB 0.112 32.312 32.500 -0.500 0.000 0.824 14 K HN -0.382 7.835 8.250 -0.009 0.027 0.510 15 V N -6.944 113.148 119.914 0.297 0.000 3.621 15 V HA 0.267 nan 4.120 nan 0.000 0.285 15 V C -0.859 175.493 176.094 0.431 0.000 1.346 15 V CA -2.416 60.137 62.300 0.420 0.000 1.104 15 V CB -0.806 31.145 31.823 0.212 0.000 0.913 15 V HN -0.668 7.574 8.190 0.206 0.071 0.432 16 A N -0.000 122.959 122.820 0.232 0.000 2.498 16 A HA 0.237 nan 4.320 nan 0.000 0.239 16 A C -0.423 177.237 177.584 0.127 0.000 1.068 16 A CA 0.703 52.833 52.037 0.155 0.000 0.766 16 A CB 0.362 19.401 19.000 0.066 0.000 1.003 16 A HN -0.770 7.408 8.150 0.174 0.076 0.497 17 G N 3.050 111.904 108.800 0.091 0.000 2.343 17 G HA2 -0.188 nan 3.960 nan 0.000 0.465 17 G HA3 -0.188 nan 3.960 nan 0.000 0.465 17 G C -2.081 172.773 174.900 -0.076 0.000 1.282 17 G CA -0.567 44.507 45.100 -0.045 0.000 0.996 17 G HN 0.252 8.609 8.290 0.112 0.000 0.521 18 T N 2.869 117.297 114.554 -0.210 0.000 2.901 18 T HA 0.196 nan 4.350 nan 0.000 0.301 18 T C -0.350 174.085 174.700 -0.441 0.000 1.012 18 T CA 1.537 63.493 62.100 -0.240 0.000 1.135 18 T CB 0.081 68.820 68.868 -0.216 0.000 0.936 18 T HN 0.221 8.336 8.240 -0.209 0.000 0.539 19 W N 4.890 126.046 121.300 -0.239 0.000 2.975 19 W HA 0.459 nan 4.660 nan 0.000 0.342 19 W C -1.194 175.086 176.519 -0.399 0.000 1.168 19 W CA -1.071 56.181 57.345 -0.155 0.000 1.141 19 W CB 3.917 33.349 29.460 -0.046 0.000 1.445 19 W HN -0.256 7.877 8.180 -0.078 0.000 0.560 20 Y N -1.746 118.750 120.300 0.327 0.000 2.391 20 Y HA 0.134 nan 4.550 nan 0.000 0.341 20 Y C -0.458 175.584 175.900 0.237 0.000 0.965 20 Y CA -1.148 57.080 58.100 0.214 0.000 1.067 20 Y CB 2.860 41.403 38.460 0.138 0.000 1.199 20 Y HN 0.919 9.461 8.280 0.600 0.098 0.450 21 S N 4.470 120.368 115.700 0.329 0.000 2.429 21 S HA 0.059 nan 4.470 nan 0.000 0.292 21 S C -0.695 174.125 174.600 0.367 0.000 1.183 21 S CA 1.606 59.985 58.200 0.299 0.000 1.088 21 S CB -0.384 62.989 63.200 0.289 0.000 1.018 21 S HN 0.399 9.140 8.310 0.294 -0.255 0.511 22 L N 5.979 127.372 121.223 0.284 0.000 2.249 22 L HA 0.118 nan 4.340 nan 0.000 0.207 22 L C -1.856 175.132 176.870 0.196 0.000 1.090 22 L CA 0.867 55.871 54.840 0.272 0.000 0.802 22 L CB 0.780 42.921 42.059 0.138 0.000 0.947 22 L HN 0.723 9.070 8.230 0.196 0.000 0.453 23 A N -6.209 116.610 122.820 -0.002 0.000 2.594 23 A HA 0.803 nan 4.320 nan 0.000 0.295 23 A C -2.735 174.737 177.584 -0.186 0.000 1.071 23 A CA -0.430 51.512 52.037 -0.158 0.000 0.685 23 A CB 3.387 22.245 19.000 -0.237 0.000 1.285 23 A HN -0.621 7.496 8.150 -0.054 0.000 0.405 24 M N -3.748 115.836 119.600 -0.027 0.000 2.575 24 M HA 0.939 nan 4.480 nan 0.000 0.284 24 M C -2.273 174.118 176.300 0.152 0.000 1.253 24 M CA -1.099 54.237 55.300 0.061 0.000 0.861 24 M CB 4.453 37.072 32.600 0.031 0.000 1.733 24 M HN 0.524 8.784 8.290 -0.050 0.000 0.462 25 A N -2.069 120.847 122.820 0.159 0.000 2.572 25 A HA 0.994 nan 4.320 nan 0.000 0.295 25 A C -2.978 174.618 177.584 0.021 0.000 1.072 25 A CA -0.720 51.358 52.037 0.068 0.000 0.691 25 A CB 3.807 22.811 19.000 0.007 0.000 1.291 25 A HN 0.701 8.942 8.150 0.151 0.000 0.404 26 A N -0.187 122.638 122.820 0.009 0.000 2.539 26 A HA 0.855 nan 4.320 nan 0.000 0.296 26 A C -0.435 177.172 177.584 0.038 0.000 1.073 26 A CA -1.531 50.515 52.037 0.015 0.000 0.700 26 A CB 3.018 22.030 19.000 0.020 0.000 1.296 26 A HN 0.251 8.406 8.150 0.009 0.000 0.405 27 S N -0.313 115.417 115.700 0.050 0.000 2.406 27 S HA -0.215 nan 4.470 nan 0.000 0.228 27 S C 0.040 174.735 174.600 0.158 0.000 1.020 27 S CA 2.900 61.170 58.200 0.116 0.000 0.965 27 S CB 0.516 63.761 63.200 0.075 0.000 0.798 27 S HN 0.521 8.849 8.310 0.031 0.000 0.488 28 D N -0.039 120.399 120.400 0.062 0.000 2.308 28 D HA 0.231 nan 4.640 nan 0.000 0.242 28 D C 0.204 176.518 176.300 0.023 0.000 1.059 28 D CA -1.430 52.577 54.000 0.011 0.000 0.830 28 D CB 2.210 43.002 40.800 -0.014 0.000 1.161 28 D HN -0.605 7.780 8.370 0.045 0.012 0.494 29 I N 4.561 125.143 120.570 0.020 0.000 2.143 29 I HA -0.608 nan 4.170 nan 0.000 0.245 29 I C 1.270 177.395 176.117 0.012 0.000 1.068 29 I CA 3.736 65.051 61.300 0.024 0.000 1.326 29 I CB 0.114 38.123 38.000 0.015 0.000 1.028 29 I HN 0.671 8.878 8.210 -0.005 0.000 0.412 30 S N -0.690 115.010 115.700 0.001 0.000 2.420 30 S HA -0.309 nan 4.470 nan 0.000 0.237 30 S C 1.579 176.185 174.600 0.010 0.000 1.023 30 S CA 2.946 61.148 58.200 0.003 0.000 0.991 30 S CB -0.455 62.743 63.200 -0.002 0.000 0.792 30 S HN -0.519 7.993 8.310 -0.009 -0.208 0.488 31 L N -1.651 119.579 121.223 0.012 0.000 2.131 31 L HA -0.223 nan 4.340 nan 0.000 0.210 31 L C 1.116 177.995 176.870 0.016 0.000 1.092 31 L CA 2.346 57.195 54.840 0.014 0.000 0.759 31 L CB 0.133 42.200 42.059 0.014 0.000 0.903 31 L HN -0.136 7.942 8.230 0.011 0.159 0.435 32 L N -5.453 115.781 121.223 0.018 0.000 2.948 32 L HA 0.189 nan 4.340 nan 0.000 0.259 32 L C -0.705 176.181 176.870 0.027 0.000 1.136 32 L CA -1.017 53.836 54.840 0.022 0.000 0.959 32 L CB 1.504 43.577 42.059 0.023 0.000 1.370 32 L HN -0.163 8.049 8.230 0.018 0.029 0.552 33 D N 1.198 121.609 120.400 0.019 0.000 2.487 33 D HA -0.202 nan 4.640 nan 0.000 0.243 33 D C -0.343 175.962 176.300 0.009 0.000 1.154 33 D CA 1.765 55.773 54.000 0.014 0.000 0.876 33 D CB 0.698 41.503 40.800 0.008 0.000 1.161 33 D HN -0.639 7.742 8.370 0.017 0.000 0.478 34 A N 4.660 127.482 122.820 0.004 0.000 2.438 34 A HA -0.207 nan 4.320 nan 0.000 0.686 34 A C 0.362 177.935 177.584 -0.017 0.000 0.140 34 A CA 0.069 52.093 52.037 -0.021 0.000 0.026 34 A CB -0.001 18.980 19.000 -0.032 0.000 3.973 34 A HN 0.020 8.175 8.150 0.009 0.000 0.548 35 Q N -0.648 119.102 119.800 -0.082 0.000 2.167 35 Q HA -0.266 nan 4.340 nan 0.000 0.202 35 Q C 1.548 177.550 176.000 0.003 0.000 0.970 35 Q CA 2.788 58.541 55.803 -0.084 0.000 0.855 35 Q CB -0.154 28.360 28.738 -0.372 0.000 0.911 35 Q HN 0.567 8.754 8.270 -0.138 0.000 0.438 36 S N -3.089 112.599 115.700 -0.019 0.000 2.481 36 S HA -0.155 nan 4.470 nan 0.000 0.231 36 S C -0.165 174.489 174.600 0.091 0.000 0.996 36 S CA 0.688 58.946 58.200 0.096 0.000 0.942 36 S CB -0.637 62.605 63.200 0.071 0.000 0.768 36 S HN -0.315 7.919 8.310 -0.087 0.024 0.520 37 A N 2.729 125.581 122.820 0.053 0.000 2.613 37 A HA -0.100 nan 4.320 nan 0.000 0.230 37 A C -1.220 176.395 177.584 0.053 0.000 1.051 37 A CA -0.886 51.178 52.037 0.044 0.000 0.754 37 A CB -0.620 18.398 19.000 0.030 0.000 0.979 37 A HN -0.569 7.438 8.150 0.033 0.162 0.510 38 P HA -0.155 nan 4.420 nan 0.000 0.219 38 P C -0.697 176.622 177.300 0.031 0.000 1.150 38 P CA 2.297 65.422 63.100 0.041 0.000 0.814 38 P CB 0.305 32.025 31.700 0.033 0.000 0.787 39 L N -5.015 116.219 121.223 0.018 0.000 2.769 39 L HA 0.256 nan 4.340 nan 0.000 0.240 39 L C -0.812 176.038 176.870 -0.033 0.000 1.163 39 L CA -1.244 53.599 54.840 0.003 0.000 0.962 39 L CB -0.049 42.015 42.059 0.008 0.000 1.258 39 L HN -0.563 7.678 8.230 0.018 0.000 0.513 40 R N 3.024 123.502 120.500 -0.037 0.000 3.266 40 R HA -0.005 nan 4.340 nan 0.000 0.224 40 R C -1.836 174.313 176.300 -0.252 0.000 1.525 40 R CA -0.517 55.514 56.100 -0.114 0.000 1.364 40 R CB -1.739 28.555 30.300 -0.010 0.000 1.276 40 R HN -0.750 7.341 8.270 0.000 0.179 0.660 41 V N -2.879 116.831 119.914 -0.341 0.000 2.864 41 V HA 0.734 nan 4.120 nan 0.000 0.314 41 V C -1.425 174.377 176.094 -0.487 0.000 1.073 41 V CA -3.376 58.746 62.300 -0.297 0.000 0.956 41 V CB 2.542 34.335 31.823 -0.049 0.000 1.023 41 V HN -0.632 7.364 8.190 -0.257 0.040 0.435 42 Y N 1.253 121.591 120.300 0.064 0.000 2.328 42 Y HA 0.251 nan 4.550 nan 0.000 0.333 42 Y C -0.009 175.914 175.900 0.038 0.000 0.958 42 Y CA -2.108 56.018 58.100 0.043 0.000 1.167 42 Y CB 1.609 40.063 38.460 -0.010 0.000 1.151 42 Y HN 0.430 8.800 8.280 0.149 0.000 0.470 43 V N 5.551 125.569 119.914 0.172 0.000 2.521 43 V HA -0.222 nan 4.120 nan 0.000 0.286 43 V C 0.022 176.152 176.094 0.061 0.000 1.034 43 V CA 1.467 63.826 62.300 0.099 0.000 1.045 43 V CB -1.312 30.565 31.823 0.090 0.000 0.974 43 V HN 0.239 8.542 8.190 0.189 0.000 0.480 44 E N 8.337 128.546 120.200 0.015 0.000 2.132 44 E HA 0.120 nan 4.350 nan 0.000 0.193 44 E C -0.244 176.328 176.600 -0.046 0.000 0.951 44 E CA 1.605 57.974 56.400 -0.052 0.000 0.843 44 E CB 2.416 32.095 29.700 -0.034 0.000 0.807 44 E HN 0.674 8.943 8.360 0.018 0.102 0.467 45 E N -3.132 117.071 120.200 0.006 0.000 2.375 45 E HA 0.475 nan 4.350 nan 0.000 0.280 45 E C -2.680 173.946 176.600 0.043 0.000 0.972 45 E CA -0.586 55.841 56.400 0.045 0.000 0.782 45 E CB 3.828 33.526 29.700 -0.004 0.000 1.229 45 E HN -0.484 7.875 8.360 -0.003 0.000 0.439 46 L N 3.065 124.355 121.223 0.112 0.000 2.325 46 L HA 0.590 nan 4.340 nan 0.000 0.281 46 L C -1.926 174.958 176.870 0.023 0.000 1.004 46 L CA -0.882 53.965 54.840 0.011 0.000 0.823 46 L CB 1.549 43.611 42.059 0.004 0.000 1.236 46 L HN 0.536 8.899 8.230 0.221 0.000 0.415 47 K N 4.659 125.040 120.400 -0.032 0.000 2.527 47 K HA 0.584 nan 4.320 nan 0.000 0.240 47 K C -2.488 174.087 176.600 -0.041 0.000 0.989 47 K CA -2.976 53.299 56.287 -0.021 0.000 0.985 47 K CB 1.387 33.874 32.500 -0.020 0.000 1.221 47 K HN 0.929 9.139 8.250 -0.067 0.000 0.458 48 P HA 0.222 nan 4.420 nan 0.000 0.275 48 P C -0.731 176.563 177.300 -0.009 0.000 1.228 48 P CA -0.331 62.751 63.100 -0.030 0.000 0.786 48 P CB 0.331 32.031 31.700 -0.001 0.000 0.927 49 T N -2.428 112.125 114.554 -0.001 0.000 2.918 49 T HA 0.423 nan 4.350 nan 0.000 0.283 49 T C 0.737 175.447 174.700 0.017 0.000 1.001 49 T CA -3.021 59.084 62.100 0.007 0.000 1.041 49 T CB -0.420 68.454 68.868 0.009 0.000 1.028 49 T HN 0.371 8.493 8.240 0.000 0.117 0.511 50 P HA -0.050 nan 4.420 nan 0.000 0.219 50 P C -0.082 177.231 177.300 0.022 0.000 1.146 50 P CA 2.133 65.242 63.100 0.015 0.000 0.808 50 P CB -0.297 31.409 31.700 0.009 0.000 0.779 51 E N -3.867 116.348 120.200 0.025 0.000 2.511 51 E HA -0.037 nan 4.350 nan 0.000 0.196 51 E C 0.572 177.202 176.600 0.050 0.000 1.066 51 E CA 0.092 56.510 56.400 0.031 0.000 0.871 51 E CB -0.581 29.136 29.700 0.027 0.000 0.863 51 E HN 0.165 8.509 8.360 0.022 0.030 0.520 52 G N -1.155 107.685 108.800 0.065 0.000 2.141 52 G HA2 -0.439 nan 3.960 nan 0.000 0.231 52 G HA3 -0.439 nan 3.960 nan 0.000 0.231 52 G C -0.706 174.306 174.900 0.187 0.000 0.984 52 G CA 0.068 45.235 45.100 0.112 0.000 0.660 52 G HN 0.052 8.188 8.290 0.052 0.185 0.525 53 D N -0.993 119.481 120.400 0.123 0.000 2.423 53 D HA 0.551 nan 4.640 nan 0.000 0.255 53 D C -1.685 174.615 176.300 -0.000 0.000 1.174 53 D CA -0.266 53.808 54.000 0.123 0.000 1.008 53 D CB 2.103 42.944 40.800 0.068 0.000 1.101 53 D HN -0.368 8.002 8.370 0.077 0.047 0.516 54 L N -0.482 120.671 121.223 -0.116 0.000 2.441 54 L HA 0.465 nan 4.340 nan 0.000 0.270 54 L C -2.760 173.996 176.870 -0.190 0.000 0.973 54 L CA -0.632 54.057 54.840 -0.251 0.000 0.842 54 L CB 3.857 45.552 42.059 -0.608 0.000 1.239 54 L HN 0.336 8.525 8.230 -0.069 0.000 0.406 55 E N 8.072 128.193 120.200 -0.133 0.000 2.146 55 E HA 0.659 nan 4.350 nan 0.000 0.282 55 E C -2.026 174.501 176.600 -0.122 0.000 0.989 55 E CA -1.182 55.157 56.400 -0.102 0.000 0.799 55 E CB 2.270 31.933 29.700 -0.062 0.000 1.088 55 E HN 0.392 8.580 8.360 -0.114 0.103 0.397 56 I N 7.010 127.503 120.570 -0.128 0.000 2.406 56 I HA 0.786 nan 4.170 nan 0.000 0.290 56 I C -2.854 173.214 176.117 -0.082 0.000 0.999 56 I CA -1.685 59.533 61.300 -0.138 0.000 1.124 56 I CB 2.887 40.755 38.000 -0.220 0.000 1.289 56 I HN 0.985 9.018 8.210 -0.114 0.109 0.441 57 L N 9.083 130.270 121.223 -0.059 0.000 2.307 57 L HA 1.004 nan 4.340 nan 0.000 0.284 57 L C -2.377 174.485 176.870 -0.014 0.000 1.023 57 L CA -1.583 53.238 54.840 -0.031 0.000 0.810 57 L CB 2.350 44.394 42.059 -0.026 0.000 1.231 57 L HN 0.795 8.989 8.230 -0.061 0.000 0.423 58 L N 1.718 122.945 121.223 0.006 0.000 2.491 58 L HA 0.830 nan 4.340 nan 0.000 0.254 58 L C -2.133 174.776 176.870 0.065 0.000 1.048 58 L CA -1.285 53.581 54.840 0.043 0.000 0.855 58 L CB 3.017 45.104 42.059 0.047 0.000 1.466 58 L HN 1.089 9.320 8.230 0.002 0.000 0.409 59 Q N -2.126 117.753 119.800 0.132 0.000 2.312 59 Q HA 0.669 nan 4.340 nan 0.000 0.263 59 Q C -1.829 174.320 176.000 0.248 0.000 0.995 59 Q CA -0.924 54.974 55.803 0.158 0.000 0.853 59 Q CB 3.051 31.884 28.738 0.158 0.000 1.300 59 Q HN 0.539 8.805 8.270 0.179 0.111 0.448 60 K N 2.419 122.929 120.400 0.184 0.000 2.468 60 K HA 0.529 nan 4.320 nan 0.000 0.252 60 K C -2.442 174.291 176.600 0.221 0.000 0.932 60 K CA -1.062 55.353 56.287 0.213 0.000 0.794 60 K CB 3.844 36.418 32.500 0.122 0.000 1.241 60 K HN 0.598 8.805 8.250 0.111 0.110 0.428 61 W N 6.893 128.271 121.300 0.131 0.000 2.345 61 W HA -0.017 nan 4.660 nan 0.000 0.308 61 W C -0.628 175.927 176.519 0.059 0.000 1.273 61 W CA 1.515 58.913 57.345 0.088 0.000 1.243 61 W CB 0.592 30.113 29.460 0.101 0.000 1.260 61 W HN 0.636 9.103 8.180 0.479 0.000 0.509 62 E N 6.434 126.621 120.200 -0.021 0.000 2.756 62 E HA 0.073 nan 4.350 nan 0.000 0.192 62 E C -0.327 176.285 176.600 0.020 0.000 1.022 62 E CA 0.589 57.016 56.400 0.045 0.000 1.224 62 E CB 2.127 31.826 29.700 -0.003 0.000 1.252 62 E HN 0.495 8.620 8.360 -0.391 0.000 0.494 63 N N 0.072 118.672 118.700 -0.166 0.000 2.791 63 N HA 0.090 nan 4.740 nan 0.000 0.265 63 N C -0.279 175.091 175.510 -0.233 0.000 1.580 63 N CA 0.233 53.228 53.050 -0.091 0.000 0.809 63 N CB -0.172 38.280 38.487 -0.058 0.000 1.178 63 N HN -0.191 8.025 8.380 -0.274 0.000 0.499 64 G N -0.339 108.247 108.800 -0.356 0.000 2.189 64 G HA2 -0.409 nan 3.960 nan 0.000 0.267 64 G HA3 -0.409 nan 3.960 nan 0.000 0.267 64 G C -1.652 172.749 174.900 -0.832 0.000 0.975 64 G CA 0.895 45.744 45.100 -0.418 0.000 0.644 64 G HN 0.279 8.501 8.290 -0.112 0.000 0.537 65 E N -4.422 115.145 120.200 -1.055 0.000 2.433 65 E HA 0.192 nan 4.350 nan 0.000 0.273 65 E C -2.130 173.928 176.600 -0.902 0.000 0.950 65 E CA -2.029 53.888 56.400 -0.805 0.000 0.796 65 E CB 2.628 32.097 29.700 -0.385 0.000 1.330 65 E HN -0.476 7.300 8.360 -0.970 0.002 0.455 66 c N 2.186 120.463 118.600 -0.538 0.000 2.168 66 c HA 0.513 nan 4.570 nan 0.000 0.333 66 c C 0.261 174.250 174.090 -0.169 0.000 1.106 66 c CA -1.486 54.653 56.329 -0.317 0.000 1.574 66 c CB -2.140 40.277 42.510 -0.155 0.000 2.055 66 c HN 0.470 8.463 8.230 -0.395 0.000 0.473 67 A N 8.850 131.592 122.820 -0.129 0.000 2.332 67 A HA 0.209 nan 4.320 nan 0.000 0.258 67 A C -1.892 175.680 177.584 -0.019 0.000 1.087 67 A CA -0.439 51.556 52.037 -0.070 0.000 0.802 67 A CB 1.849 20.816 19.000 -0.056 0.000 1.042 67 A HN 0.718 8.782 8.150 -0.143 0.000 0.489 68 Q N -0.771 119.017 119.800 -0.019 0.000 2.333 68 Q HA 0.511 nan 4.340 nan 0.000 0.267 68 Q C -1.121 174.877 176.000 -0.003 0.000 1.012 68 Q CA -0.748 55.052 55.803 -0.005 0.000 0.824 68 Q CB 2.178 30.907 28.738 -0.014 0.000 1.290 68 Q HN 0.195 8.446 8.270 -0.031 0.000 0.449 69 K N 5.091 125.494 120.400 0.006 0.000 2.371 69 K HA 0.413 nan 4.320 nan 0.000 0.251 69 K C -2.151 174.446 176.600 -0.005 0.000 0.934 69 K CA -1.829 54.459 56.287 0.002 0.000 0.798 69 K CB 3.394 35.901 32.500 0.012 0.000 1.204 69 K HN 0.969 9.119 8.250 0.014 0.109 0.427 70 K N 2.691 123.084 120.400 -0.011 0.000 2.292 70 K HA 0.589 nan 4.320 nan 0.000 0.257 70 K C -1.006 175.580 176.600 -0.023 0.000 0.940 70 K CA -0.942 55.332 56.287 -0.021 0.000 0.811 70 K CB 1.828 34.316 32.500 -0.021 0.000 1.120 70 K HN 0.243 8.488 8.250 -0.009 0.000 0.428 71 I N 6.710 127.258 120.570 -0.037 0.000 2.545 71 I HA 0.217 nan 4.170 nan 0.000 0.292 71 I C -1.565 174.521 176.117 -0.052 0.000 1.040 71 I CA -1.008 60.271 61.300 -0.036 0.000 1.068 71 I CB 4.220 42.197 38.000 -0.039 0.000 1.251 71 I HN 0.768 8.949 8.210 -0.049 0.000 0.424 72 I N 6.356 126.905 120.570 -0.035 0.000 2.312 72 I HA 0.434 nan 4.170 nan 0.000 0.290 72 I C -1.048 175.053 176.117 -0.027 0.000 1.008 72 I CA -2.436 58.843 61.300 -0.036 0.000 1.226 72 I CB -1.055 36.936 38.000 -0.014 0.000 1.371 72 I HN 0.308 8.506 8.210 -0.021 0.000 0.468 73 A N 8.751 131.536 122.820 -0.059 0.000 2.260 73 A HA 0.377 nan 4.320 nan 0.000 0.314 73 A C -1.466 176.182 177.584 0.106 0.000 1.257 73 A CA -1.877 50.153 52.037 -0.013 0.000 0.871 73 A CB 1.831 20.736 19.000 -0.158 0.000 1.166 73 A HN 1.212 9.181 8.150 -0.105 0.118 0.522 74 E N 4.465 124.765 120.200 0.167 0.000 2.283 74 E HA 0.349 nan 4.350 nan 0.000 0.278 74 E C -0.091 176.674 176.600 0.275 0.000 1.027 74 E CA -1.140 55.370 56.400 0.183 0.000 0.843 74 E CB 1.755 31.511 29.700 0.093 0.000 1.062 74 E HN 0.676 9.021 8.360 0.129 0.093 0.401 75 K N 3.671 124.208 120.400 0.227 0.000 2.276 75 K HA 0.289 nan 4.320 nan 0.000 0.259 75 K C -0.290 176.245 176.600 -0.109 0.000 1.001 75 K CA 0.465 56.740 56.287 -0.020 0.000 0.927 75 K CB 0.576 33.083 32.500 0.011 0.000 0.969 75 K HN 0.322 9.021 8.250 0.205 -0.325 0.490 76 T N -3.659 110.749 114.554 -0.243 0.000 2.762 76 T HA 0.383 nan 4.350 nan 0.000 0.272 76 T C -0.479 174.131 174.700 -0.150 0.000 0.982 76 T CA -1.597 60.411 62.100 -0.153 0.000 1.013 76 T CB 1.989 70.769 68.868 -0.148 0.000 1.309 76 T HN -0.168 7.804 8.240 -0.445 0.000 0.572 77 K N -1.773 118.566 120.400 -0.103 0.000 2.432 77 K HA 0.082 nan 4.320 nan 0.000 0.196 77 K C -0.377 176.167 176.600 -0.094 0.000 1.038 77 K CA 0.212 56.450 56.287 -0.080 0.000 0.986 77 K CB -0.012 32.457 32.500 -0.052 0.000 0.782 77 K HN 0.428 8.627 8.250 -0.086 0.000 0.485 78 I N 1.708 122.202 120.570 -0.128 0.000 2.312 78 I HA 0.357 nan 4.170 nan 0.000 0.290 78 I C -0.780 175.204 176.117 -0.222 0.000 1.008 78 I CA -4.114 57.108 61.300 -0.130 0.000 1.226 78 I CB -1.141 36.797 38.000 -0.104 0.000 1.371 78 I HN -0.627 7.445 8.210 -0.143 0.052 0.468 79 P HA -0.174 nan 4.420 nan 0.000 0.218 79 P C -0.658 176.498 177.300 -0.240 0.000 1.148 79 P CA 2.422 65.406 63.100 -0.194 0.000 0.822 79 P CB 0.153 31.825 31.700 -0.047 0.000 0.784 80 A N -5.485 117.255 122.820 -0.132 0.000 2.345 80 A HA 0.197 nan 4.320 nan 0.000 0.225 80 A C -1.509 176.064 177.584 -0.018 0.000 1.243 80 A CA -0.371 51.667 52.037 0.003 0.000 0.875 80 A CB 0.493 19.517 19.000 0.041 0.000 0.929 80 A HN 0.173 8.228 8.150 -0.109 0.031 0.502 81 V N -1.419 118.340 119.914 -0.258 0.000 2.540 81 V HA 0.716 nan 4.120 nan 0.000 0.302 81 V C -1.818 174.006 176.094 -0.450 0.000 1.035 81 V CA -0.972 61.226 62.300 -0.171 0.000 0.873 81 V CB 1.508 33.262 31.823 -0.115 0.000 0.992 81 V HN -0.569 7.201 8.190 -0.400 0.180 0.428 82 F N 5.671 125.622 119.950 0.001 0.000 2.588 82 F HA 0.635 nan 4.527 nan 0.000 0.314 82 F C -1.438 174.362 175.800 -0.000 0.000 1.069 82 F CA -1.761 56.235 58.000 -0.006 0.000 0.931 82 F CB 4.981 43.967 39.000 -0.023 0.000 1.260 82 F HN 0.640 9.073 8.300 0.221 0.000 0.465 83 K N 0.757 121.262 120.400 0.175 0.000 2.159 83 K HA 0.708 nan 4.320 nan 0.000 0.266 83 K C -1.445 175.213 176.600 0.097 0.000 0.975 83 K CA -0.732 55.617 56.287 0.102 0.000 0.865 83 K CB 1.488 34.024 32.500 0.060 0.000 1.087 83 K HN 0.915 9.161 8.250 0.190 0.118 0.446 84 I N -2.735 117.877 120.570 0.070 0.000 2.969 84 I HA 0.444 nan 4.170 nan 0.000 0.307 84 I C -1.482 174.657 176.117 0.037 0.000 1.149 84 I CA -2.081 59.248 61.300 0.047 0.000 1.008 84 I CB 3.039 41.063 38.000 0.039 0.000 1.232 84 I HN 0.181 8.310 8.210 0.067 0.121 0.435 85 D N 3.726 124.142 120.400 0.027 0.000 2.443 85 D HA 0.222 nan 4.640 nan 0.000 0.281 85 D C -1.401 174.911 176.300 0.020 0.000 1.210 85 D CA -0.464 53.550 54.000 0.023 0.000 0.875 85 D CB 0.019 40.830 40.800 0.019 0.000 1.125 85 D HN 0.278 8.662 8.370 0.023 0.000 0.503 86 A N 1.343 124.177 122.820 0.023 0.000 2.589 86 A HA 0.311 nan 4.320 nan 0.000 0.296 86 A C -1.280 176.320 177.584 0.027 0.000 1.062 86 A CA -0.095 51.955 52.037 0.021 0.000 0.686 86 A CB 2.410 21.419 19.000 0.016 0.000 1.282 86 A HN -0.079 8.088 8.150 0.028 0.000 0.404 87 L N -1.426 119.814 121.223 0.027 0.000 4.040 87 L HA -0.435 nan 4.340 nan 0.000 0.410 87 L C -0.719 176.169 176.870 0.030 0.000 1.187 87 L CA 0.927 55.785 54.840 0.030 0.000 0.956 87 L CB -2.297 39.783 42.059 0.036 0.000 2.022 87 L HN 0.684 8.929 8.230 0.024 0.000 0.897 88 N N -7.932 110.784 118.700 0.026 0.000 2.753 88 N HA -0.426 nan 4.740 nan 0.000 0.251 88 N C -0.575 174.951 175.510 0.028 0.000 1.097 88 N CA 1.513 54.577 53.050 0.024 0.000 0.786 88 N CB -1.353 37.148 38.487 0.022 0.000 1.137 88 N HN 0.328 8.699 8.380 0.024 0.024 0.566 89 E N -3.801 116.418 120.200 0.033 0.000 2.212 89 E HA 0.321 nan 4.350 nan 0.000 0.270 89 E C -0.716 175.908 176.600 0.040 0.000 0.956 89 E CA -1.344 55.080 56.400 0.040 0.000 0.825 89 E CB 1.863 31.594 29.700 0.052 0.000 1.167 89 E HN -0.274 7.922 8.360 0.033 0.184 0.400 90 N N -0.375 118.351 118.700 0.043 0.000 2.118 90 N HA 0.093 nan 4.740 nan 0.000 0.226 90 N C -0.468 175.074 175.510 0.054 0.000 1.305 90 N CA -0.392 52.683 53.050 0.042 0.000 0.890 90 N CB 2.231 40.737 38.487 0.032 0.000 1.118 90 N HN 0.354 8.760 8.380 0.044 0.000 0.511 91 K N -0.425 120.015 120.400 0.067 0.000 2.498 91 K HA 0.490 nan 4.320 nan 0.000 0.254 91 K C -2.714 173.956 176.600 0.116 0.000 0.933 91 K CA -0.612 55.726 56.287 0.085 0.000 0.806 91 K CB 4.169 36.709 32.500 0.067 0.000 1.301 91 K HN -0.511 7.778 8.250 0.065 0.000 0.432 92 V N 3.887 123.895 119.914 0.155 0.000 2.540 92 V HA 0.737 nan 4.120 nan 0.000 0.302 92 V C -1.651 174.579 176.094 0.226 0.000 1.035 92 V CA -1.104 61.313 62.300 0.195 0.000 0.873 92 V CB 2.596 34.502 31.823 0.140 0.000 0.992 92 V HN 0.351 8.643 8.190 0.170 0.000 0.428 93 L N 5.895 127.251 121.223 0.223 0.000 2.333 93 L HA 0.765 nan 4.340 nan 0.000 0.280 93 L C -0.993 176.007 176.870 0.218 0.000 1.004 93 L CA -1.755 53.196 54.840 0.184 0.000 0.820 93 L CB 1.549 43.680 42.059 0.121 0.000 1.247 93 L HN 0.976 9.252 8.230 0.256 0.108 0.416 94 V N 4.935 124.963 119.914 0.190 0.000 2.385 94 V HA 0.317 nan 4.120 nan 0.000 0.269 94 V C 0.198 176.355 176.094 0.106 0.000 1.043 94 V CA 0.210 62.602 62.300 0.153 0.000 0.906 94 V CB -0.862 31.037 31.823 0.126 0.000 0.995 94 V HN 1.021 9.211 8.190 0.189 0.113 0.467 95 L N 8.302 129.590 121.223 0.108 0.000 2.162 95 L HA 0.066 nan 4.340 nan 0.000 0.205 95 L C -0.022 176.886 176.870 0.063 0.000 1.086 95 L CA 1.398 56.289 54.840 0.084 0.000 0.778 95 L CB 0.464 42.582 42.059 0.099 0.000 0.928 95 L HN 0.800 9.013 8.230 0.143 0.102 0.446 96 D N -6.397 114.032 120.400 0.048 0.000 2.766 96 D HA 0.067 nan 4.640 nan 0.000 0.244 96 D C -2.702 173.519 176.300 -0.131 0.000 1.198 96 D CA -0.009 53.998 54.000 0.012 0.000 0.739 96 D CB 2.785 43.665 40.800 0.133 0.000 1.379 96 D HN -0.753 7.646 8.370 0.050 0.000 0.437 97 T N 0.902 115.256 114.554 -0.333 0.000 2.977 97 T HA 0.204 nan 4.350 nan 0.000 0.345 97 T C -1.863 172.397 174.700 -0.733 0.000 1.562 97 T CA -0.809 60.878 62.100 -0.688 0.000 1.090 97 T CB 1.606 70.085 68.868 -0.647 0.000 1.383 97 T HN -0.137 7.952 8.240 -0.253 0.000 0.484 98 D N 4.513 124.469 120.400 -0.739 0.000 2.398 98 D HA 0.239 nan 4.640 nan 0.000 0.210 98 D C 1.359 177.615 176.300 -0.073 0.000 1.094 98 D CA -1.282 52.535 54.000 -0.304 0.000 0.839 98 D CB 0.306 41.055 40.800 -0.085 0.000 0.963 98 D HN 0.153 7.904 8.370 -1.032 0.000 0.506 99 Y N -1.958 118.332 120.300 -0.018 0.000 3.035 99 Y HA -0.662 nan 4.550 nan 0.000 0.474 99 Y C 0.866 176.848 175.900 0.136 0.000 1.222 99 Y CA 3.990 62.163 58.100 0.122 0.000 2.575 99 Y CB -2.414 36.090 38.460 0.073 0.000 0.874 99 Y HN 0.181 8.104 8.280 -0.465 0.078 0.516 100 K N -2.549 117.973 120.400 0.203 0.000 2.116 100 K HA -0.210 nan 4.320 nan 0.000 0.203 100 K C 0.522 177.166 176.600 0.072 0.000 1.052 100 K CA 2.248 58.603 56.287 0.113 0.000 0.952 100 K CB 0.301 32.865 32.500 0.107 0.000 0.729 100 K HN 0.114 8.373 8.250 0.182 0.100 0.446 101 K N -4.641 115.846 120.400 0.145 0.000 2.418 101 K HA 0.208 nan 4.320 nan 0.000 0.208 101 K C -1.145 175.705 176.600 0.416 0.000 1.261 101 K CA -0.062 56.358 56.287 0.221 0.000 0.874 101 K CB 3.932 36.603 32.500 0.285 0.000 1.451 101 K HN -0.021 8.719 8.250 0.129 -0.413 0.466 102 Y N -5.596 114.916 120.300 0.353 0.000 2.665 102 Y HA 0.911 nan 4.550 nan 0.000 0.336 102 Y C -2.620 173.406 175.900 0.210 0.000 1.085 102 Y CA -3.028 55.302 58.100 0.383 0.000 1.096 102 Y CB 3.479 42.047 38.460 0.180 0.000 1.301 102 Y HN -0.425 8.152 8.280 0.037 -0.275 0.493 103 L N -1.015 120.187 121.223 -0.034 0.000 2.526 103 L HA 0.666 nan 4.340 nan 0.000 0.263 103 L C -2.442 174.435 176.870 0.012 0.000 0.943 103 L CA -0.481 54.183 54.840 -0.294 0.000 0.859 103 L CB 3.969 45.524 42.059 -0.840 0.000 1.313 103 L HN 0.049 8.425 8.230 0.244 0.000 0.406 104 L N 3.378 124.664 121.223 0.105 0.000 2.341 104 L HA 0.935 nan 4.340 nan 0.000 0.278 104 L C -1.583 175.406 176.870 0.199 0.000 1.005 104 L CA -1.148 53.794 54.840 0.170 0.000 0.818 104 L CB 1.405 43.623 42.059 0.265 0.000 1.259 104 L HN 0.826 9.088 8.230 0.054 0.000 0.418 105 F N 0.168 120.133 119.950 0.025 0.000 2.662 105 F HA 0.818 nan 4.527 nan 0.000 0.312 105 F C -2.694 173.140 175.800 0.055 0.000 1.113 105 F CA -1.907 56.102 58.000 0.014 0.000 0.951 105 F CB 3.283 42.249 39.000 -0.057 0.000 1.344 105 F HN 0.335 8.582 8.300 -0.088 0.000 0.462 106 c N -0.033 118.619 118.600 0.086 0.000 2.802 106 c HA 0.878 nan 4.570 nan 0.000 0.307 106 c C -1.545 172.658 174.090 0.188 0.000 1.222 106 c CA -1.559 54.757 56.329 -0.022 0.000 1.580 106 c CB 3.875 46.392 42.510 0.011 0.000 2.119 106 c HN 0.615 9.022 8.230 0.295 0.000 0.479 107 M N 0.231 119.900 119.600 0.116 0.000 2.664 107 M HA 0.798 nan 4.480 nan 0.000 0.314 107 M C -2.055 174.291 176.300 0.077 0.000 1.200 107 M CA -0.665 54.721 55.300 0.144 0.000 0.916 107 M CB 3.490 36.185 32.600 0.157 0.000 1.717 107 M HN 1.119 9.308 8.290 0.018 0.113 0.470 108 E N -0.522 119.721 120.200 0.072 0.000 2.409 108 E HA 0.333 nan 4.350 nan 0.000 0.280 108 E C -2.591 174.035 176.600 0.044 0.000 1.079 108 E CA -0.760 55.669 56.400 0.048 0.000 0.840 108 E CB 4.210 33.934 29.700 0.040 0.000 1.309 108 E HN 0.295 8.705 8.360 0.083 0.000 0.447 109 N N 1.412 120.132 118.700 0.033 0.000 2.485 109 N HA 0.355 nan 4.740 nan 0.000 0.243 109 N C 1.413 176.937 175.510 0.023 0.000 0.987 109 N CA -2.002 51.065 53.050 0.028 0.000 0.940 109 N CB 0.887 39.388 38.487 0.023 0.000 1.122 109 N HN 0.370 8.767 8.380 0.029 0.000 0.509 110 S N 8.633 124.347 115.700 0.024 0.000 2.423 110 S HA -0.345 nan 4.470 nan 0.000 0.238 110 S C 1.046 175.654 174.600 0.014 0.000 1.028 110 S CA 2.866 61.077 58.200 0.019 0.000 1.000 110 S CB -0.170 63.041 63.200 0.018 0.000 0.797 110 S HN 0.688 9.389 8.310 0.028 -0.374 0.487 111 A N 0.610 123.438 122.820 0.014 0.000 1.969 111 A HA -0.095 nan 4.320 nan 0.000 0.218 111 A C 0.233 177.822 177.584 0.009 0.000 1.169 111 A CA 1.273 53.316 52.037 0.010 0.000 0.635 111 A CB 0.570 19.576 19.000 0.010 0.000 0.810 111 A HN -0.453 7.902 8.150 0.016 -0.195 0.445 112 E N -3.746 116.460 120.200 0.010 0.000 3.011 112 E HA 0.375 nan 4.350 nan 0.000 0.315 112 E C -2.253 174.353 176.600 0.011 0.000 1.176 112 E CA -2.938 53.467 56.400 0.009 0.000 0.819 112 E CB -0.034 29.670 29.700 0.006 0.000 1.508 112 E HN -0.482 7.786 8.360 0.013 0.099 0.381 113 P HA -0.269 nan 4.420 nan 0.000 0.215 113 P C 1.174 178.482 177.300 0.014 0.000 1.157 113 P CA 2.251 65.360 63.100 0.014 0.000 0.874 113 P CB 0.423 32.131 31.700 0.012 0.000 0.790 114 E N -4.540 115.668 120.200 0.012 0.000 2.130 114 E HA -0.307 nan 4.350 nan 0.000 0.196 114 E C 0.431 177.038 176.600 0.011 0.000 0.998 114 E CA 2.836 59.245 56.400 0.015 0.000 0.806 114 E CB -0.532 29.174 29.700 0.010 0.000 0.738 114 E HN 0.140 8.506 8.360 0.010 0.000 0.459 115 Q N -4.300 115.503 119.800 0.005 0.000 2.237 115 Q HA 0.171 nan 4.340 nan 0.000 0.252 115 Q C -0.149 175.856 176.000 0.008 0.000 0.877 115 Q CA -0.858 54.946 55.803 0.001 0.000 1.011 115 Q CB -0.094 28.640 28.738 -0.006 0.000 1.118 115 Q HN -0.632 7.641 8.270 0.005 0.000 0.458 116 S N -1.173 114.535 115.700 0.014 0.000 2.551 116 S HA 0.040 nan 4.470 nan 0.000 0.276 116 S C -0.681 173.931 174.600 0.019 0.000 1.051 116 S CA 0.417 58.627 58.200 0.017 0.000 1.377 116 S CB 2.890 66.101 63.200 0.018 0.000 1.208 116 S HN -0.050 8.113 8.310 0.015 0.156 0.656 117 L N 4.031 125.265 121.223 0.017 0.000 2.418 117 L HA 0.004 nan 4.340 nan 0.000 0.274 117 L C -2.319 174.553 176.870 0.004 0.000 1.135 117 L CA 0.864 55.711 54.840 0.012 0.000 0.870 117 L CB 0.601 42.664 42.059 0.007 0.000 1.154 117 L HN -0.514 7.727 8.230 0.018 0.000 0.462 118 V N 8.124 128.034 119.914 -0.005 0.000 2.577 118 V HA 0.724 nan 4.120 nan 0.000 0.303 118 V C -2.300 173.739 176.094 -0.092 0.000 1.042 118 V CA -1.948 60.335 62.300 -0.029 0.000 0.872 118 V CB 3.803 35.615 31.823 -0.019 0.000 0.998 118 V HN 0.671 8.863 8.190 0.004 0.000 0.423 119 c N 9.030 127.574 118.600 -0.092 0.000 2.707 119 c HA 0.873 nan 4.570 nan 0.000 0.313 119 c C -1.855 172.147 174.090 -0.146 0.000 1.209 119 c CA -1.930 54.305 56.329 -0.157 0.000 1.635 119 c CB 3.989 46.512 42.510 0.022 0.000 2.206 119 c HN 1.081 9.293 8.230 -0.030 0.000 0.485 120 Q N -1.013 118.496 119.800 -0.483 0.000 2.456 120 Q HA 0.681 nan 4.340 nan 0.000 0.283 120 Q C -2.311 173.338 176.000 -0.586 0.000 1.084 120 Q CA -1.755 53.740 55.803 -0.512 0.000 0.801 120 Q CB 5.192 33.620 28.738 -0.515 0.000 1.434 120 Q HN 1.017 8.842 8.270 -0.743 0.000 0.419 121 C N 2.659 121.510 119.300 -0.749 0.000 2.281 121 C HA 0.813 nan 4.460 nan 0.000 0.323 121 C C -1.630 173.295 174.990 -0.108 0.000 1.270 121 C CA -1.842 56.858 59.018 -0.531 0.000 1.559 121 C CB -0.207 27.026 27.740 -0.844 0.000 2.239 121 C HN 0.711 8.425 8.230 -0.685 0.105 0.488 122 L N 8.485 129.749 121.223 0.067 0.000 2.331 122 L HA 0.841 nan 4.340 nan 0.000 0.275 122 L C -1.293 175.851 176.870 0.458 0.000 1.022 122 L CA -1.234 53.753 54.840 0.246 0.000 0.812 122 L CB 2.240 44.374 42.059 0.126 0.000 1.257 122 L HN 0.885 9.146 8.230 0.052 0.000 0.435 123 V N -4.961 115.299 119.914 0.576 0.000 2.914 123 V HA 0.697 nan 4.120 nan 0.000 0.314 123 V C 0.476 176.866 176.094 0.492 0.000 1.084 123 V CA -2.675 59.959 62.300 0.557 0.000 0.963 123 V CB 3.136 35.151 31.823 0.319 0.000 1.025 123 V HN 0.761 9.271 8.190 0.534 0.000 0.432 124 R N 1.480 122.043 120.500 0.104 0.000 2.090 124 R HA -0.085 nan 4.340 nan 0.000 0.228 124 R C 0.257 176.600 176.300 0.071 0.000 1.110 124 R CA 1.825 57.773 56.100 -0.253 0.000 0.973 124 R CB -0.098 29.945 30.300 -0.428 0.000 0.869 124 R HN 0.744 9.104 8.270 0.150 0.000 0.440 125 T N -5.057 109.527 114.554 0.051 0.000 2.918 125 T HA 0.545 nan 4.350 nan 0.000 0.286 125 T C -1.691 172.846 174.700 -0.271 0.000 1.026 125 T CA -3.504 58.552 62.100 -0.073 0.000 1.031 125 T CB 1.084 69.912 68.868 -0.067 0.000 1.046 125 T HN -0.394 7.876 8.240 0.050 0.000 0.479 126 P HA 0.146 nan 4.420 nan 0.000 0.225 126 P C -1.550 175.599 177.300 -0.251 0.000 1.768 126 P CA -0.336 62.377 63.100 -0.645 0.000 0.943 126 P CB -1.249 29.960 31.700 -0.819 0.000 1.936 127 E N -0.991 119.130 120.200 -0.131 0.000 2.277 127 E HA 0.135 nan 4.350 nan 0.000 0.266 127 E C -1.174 175.423 176.600 -0.005 0.000 0.901 127 E CA -1.533 54.834 56.400 -0.055 0.000 0.782 127 E CB 2.610 32.288 29.700 -0.037 0.000 1.228 127 E HN -0.319 7.888 8.360 -0.114 0.084 0.424 128 V N 2.365 122.284 119.914 0.009 0.000 2.455 128 V HA -0.013 nan 4.120 nan 0.000 0.273 128 V C -1.149 174.959 176.094 0.023 0.000 1.045 128 V CA -0.060 62.256 62.300 0.027 0.000 0.976 128 V CB 0.357 32.197 31.823 0.027 0.000 0.993 128 V HN 0.096 8.287 8.190 0.001 0.000 0.475 129 D N 7.632 128.051 120.400 0.032 0.000 2.441 129 D HA 0.193 nan 4.640 nan 0.000 0.231 129 D C -0.218 176.083 176.300 0.002 0.000 1.073 129 D CA -1.097 52.919 54.000 0.026 0.000 0.850 129 D CB 2.141 42.973 40.800 0.054 0.000 1.062 129 D HN 0.205 8.600 8.370 0.042 0.000 0.524 130 D N 6.608 127.006 120.400 -0.004 0.000 2.264 130 D HA -0.256 nan 4.640 nan 0.000 0.208 130 D C 1.272 177.551 176.300 -0.036 0.000 0.966 130 D CA 3.178 57.170 54.000 -0.013 0.000 0.864 130 D CB 0.352 41.148 40.800 -0.007 0.000 0.933 130 D HN 0.531 8.902 8.370 0.002 0.000 0.499 131 E N 0.247 120.417 120.200 -0.050 0.000 2.047 131 E HA -0.281 nan 4.350 nan 0.000 0.191 131 E C 1.383 177.859 176.600 -0.207 0.000 0.987 131 E CA 2.795 59.138 56.400 -0.096 0.000 0.799 131 E CB -0.106 29.552 29.700 -0.071 0.000 0.752 131 E HN -0.230 8.087 8.360 -0.030 0.025 0.449 132 A N -0.036 122.635 122.820 -0.247 0.000 1.892 132 A HA -0.270 nan 4.320 nan 0.000 0.218 132 A C 2.369 179.855 177.584 -0.163 0.000 1.188 132 A CA 3.084 54.894 52.037 -0.379 0.000 0.631 132 A CB -0.840 18.083 19.000 -0.128 0.000 0.822 132 A HN -0.455 7.844 8.150 -0.142 -0.234 0.447 133 L N -3.010 118.180 121.223 -0.055 0.000 2.131 133 L HA -0.439 nan 4.340 nan 0.000 0.210 133 L C 2.315 179.213 176.870 0.047 0.000 1.092 133 L CA 2.798 57.661 54.840 0.039 0.000 0.759 133 L CB -0.483 41.593 42.059 0.028 0.000 0.903 133 L HN -0.114 8.083 8.230 -0.056 0.000 0.435 134 E N 0.154 120.340 120.200 -0.023 0.000 2.017 134 E HA -0.366 nan 4.350 nan 0.000 0.193 134 E C 2.245 178.827 176.600 -0.030 0.000 0.997 134 E CA 3.171 59.553 56.400 -0.030 0.000 0.804 134 E CB -0.432 29.238 29.700 -0.050 0.000 0.757 134 E HN 0.128 8.224 8.360 -0.054 0.231 0.448 135 K N -0.937 119.417 120.400 -0.075 0.000 2.074 135 K HA -0.306 nan 4.320 nan 0.000 0.209 135 K C 2.473 179.099 176.600 0.043 0.000 1.048 135 K CA 2.971 59.224 56.287 -0.056 0.000 0.926 135 K CB -0.434 31.949 32.500 -0.195 0.000 0.713 135 K HN 0.015 8.179 8.250 -0.143 0.000 0.444 136 F N 0.519 120.411 119.950 -0.097 0.000 2.095 136 F HA -0.374 nan 4.527 nan 0.000 0.298 136 F C 1.464 177.229 175.800 -0.058 0.000 1.104 136 F CA 2.862 60.826 58.000 -0.061 0.000 1.232 136 F CB -0.014 38.952 39.000 -0.057 0.000 0.987 136 F HN 0.016 8.396 8.300 0.147 0.009 0.475 137 D N -2.043 118.300 120.400 -0.095 0.000 2.144 137 D HA -0.294 nan 4.640 nan 0.000 0.199 137 D C 1.674 177.871 176.300 -0.172 0.000 0.984 137 D CA 2.801 56.685 54.000 -0.195 0.000 0.834 137 D CB -0.449 40.297 40.800 -0.090 0.000 0.955 137 D HN -0.352 8.047 8.370 0.049 0.000 0.465 138 K N -1.825 118.512 120.400 -0.104 0.000 2.057 138 K HA -0.144 nan 4.320 nan 0.000 0.206 138 K C 2.514 179.058 176.600 -0.092 0.000 1.050 138 K CA 2.422 58.661 56.287 -0.080 0.000 0.935 138 K CB 0.218 32.692 32.500 -0.043 0.000 0.715 138 K HN -0.704 7.407 8.250 -0.070 0.097 0.439 139 A N -0.062 122.701 122.820 -0.095 0.000 1.940 139 A HA -0.162 nan 4.320 nan 0.000 0.219 139 A C 2.038 179.528 177.584 -0.156 0.000 1.176 139 A CA 2.799 54.781 52.037 -0.091 0.000 0.631 139 A CB -0.331 18.640 19.000 -0.047 0.000 0.814 139 A HN -0.148 7.956 8.150 -0.077 0.000 0.446 140 L N -4.446 116.619 121.223 -0.264 0.000 2.629 140 L HA -0.029 nan 4.340 nan 0.000 0.230 140 L C -0.195 176.552 176.870 -0.204 0.000 1.151 140 L CA -0.353 54.314 54.840 -0.289 0.000 0.924 140 L CB -1.173 40.590 42.059 -0.494 0.000 1.137 140 L HN -0.485 7.442 8.230 -0.312 0.117 0.457 141 K N -1.006 119.304 120.400 -0.152 0.000 2.228 141 K HA -0.128 nan 4.320 nan 0.000 0.202 141 K C 0.946 177.487 176.600 -0.098 0.000 1.051 141 K CA 1.970 58.186 56.287 -0.118 0.000 0.960 141 K CB -0.321 32.125 32.500 -0.091 0.000 0.743 141 K HN -0.439 7.545 8.250 -0.139 0.182 0.458 142 A N -0.488 122.279 122.820 -0.088 0.000 2.465 142 A HA 0.207 nan 4.320 nan 0.000 0.255 142 A C -0.718 176.826 177.584 -0.067 0.000 1.274 142 A CA -0.204 51.793 52.037 -0.067 0.000 0.920 142 A CB 0.390 19.360 19.000 -0.049 0.000 1.033 142 A HN 0.062 8.130 8.150 -0.094 0.026 0.516 143 L N -0.240 120.930 121.223 -0.089 0.000 2.330 143 L HA 0.417 nan 4.340 nan 0.000 0.271 143 L C -1.652 175.160 176.870 -0.097 0.000 1.013 143 L CA -3.524 51.268 54.840 -0.081 0.000 0.816 143 L CB 1.188 43.191 42.059 -0.092 0.000 1.287 143 L HN -0.768 7.325 8.230 -0.112 0.070 0.435 144 P HA 0.135 nan 4.420 nan 0.000 0.214 144 P C -1.812 175.415 177.300 -0.121 0.000 1.826 144 P CA -0.910 62.143 63.100 -0.078 0.000 0.977 144 P CB -1.146 30.577 31.700 0.038 0.000 1.930 145 M N 0.952 120.433 119.600 -0.198 0.000 2.188 145 M HA -0.016 nan 4.480 nan 0.000 0.354 145 M C -0.042 176.069 176.300 -0.315 0.000 1.342 145 M CA -0.887 54.313 55.300 -0.168 0.000 1.117 145 M CB -0.699 31.805 32.600 -0.160 0.000 1.670 145 M HN -0.572 7.542 8.290 -0.200 0.055 0.466 146 H N 1.713 120.759 119.070 -0.040 0.000 2.652 146 H HA 0.177 nan 4.556 nan 0.000 0.274 146 H C -0.321 174.989 175.328 -0.030 0.000 1.021 146 H CA 0.756 56.785 56.048 -0.033 0.000 1.187 146 H CB 1.893 31.640 29.762 -0.025 0.000 1.505 146 H HN 0.598 8.938 8.280 0.100 0.000 0.530 147 I N -0.458 120.134 120.570 0.037 0.000 2.644 147 I HA 0.299 nan 4.170 nan 0.000 0.291 147 I C -2.663 173.448 176.117 -0.009 0.000 1.180 147 I CA -0.929 60.380 61.300 0.015 0.000 1.040 147 I CB 3.098 41.115 38.000 0.029 0.000 1.255 147 I HN -0.533 7.688 8.210 0.019 0.000 0.422 148 R N 6.315 126.802 120.500 -0.021 0.000 2.621 148 R HA 0.948 nan 4.340 nan 0.000 0.284 148 R C -1.225 175.045 176.300 -0.051 0.000 0.998 148 R CA -1.145 54.944 56.100 -0.019 0.000 0.895 148 R CB 2.860 33.143 30.300 -0.029 0.000 1.195 148 R HN 0.141 8.397 8.270 -0.023 0.000 0.450 149 L N 3.489 124.659 121.223 -0.089 0.000 2.401 149 L HA 0.517 nan 4.340 nan 0.000 0.266 149 L C -1.375 175.264 176.870 -0.386 0.000 0.991 149 L CA -0.642 54.050 54.840 -0.247 0.000 0.818 149 L CB 3.567 45.446 42.059 -0.301 0.000 1.321 149 L HN 0.868 9.074 8.230 -0.040 0.000 0.413 150 S N -0.431 114.992 115.700 -0.463 0.000 2.538 150 S HA 0.572 nan 4.470 nan 0.000 0.288 150 S C -0.852 173.438 174.600 -0.516 0.000 1.108 150 S CA -1.233 56.713 58.200 -0.423 0.000 0.971 150 S CB 2.142 65.250 63.200 -0.153 0.000 1.041 150 S HN -0.117 7.962 8.310 -0.386 0.000 0.483 151 F N 3.644 123.624 119.950 0.050 0.000 2.411 151 F HA 0.341 nan 4.527 nan 0.000 0.324 151 F C -0.420 175.400 175.800 0.033 0.000 1.086 151 F CA -0.960 57.072 58.000 0.053 0.000 1.028 151 F CB 2.032 41.081 39.000 0.082 0.000 1.284 151 F HN 0.486 8.695 8.300 -0.150 0.000 0.501 152 N N 0.208 119.061 118.700 0.255 0.000 2.489 152 N HA 0.323 nan 4.740 nan 0.000 0.284 152 N C -1.578 173.998 175.510 0.110 0.000 1.158 152 N CA -1.817 51.312 53.050 0.131 0.000 0.965 152 N CB 1.301 39.845 38.487 0.095 0.000 1.195 152 N HN -0.035 8.556 8.380 0.351 0.000 0.506 153 P HA -0.167 nan 4.420 nan 0.000 0.216 153 P C 1.129 178.426 177.300 -0.004 0.000 1.150 153 P CA 2.919 66.022 63.100 0.004 0.000 0.837 153 P CB -0.002 31.688 31.700 -0.016 0.000 0.786 154 T N 0.522 115.084 114.554 0.014 0.000 2.635 154 T HA -0.272 nan 4.350 nan 0.000 0.267 154 T C 2.143 176.846 174.700 0.005 0.000 1.040 154 T CA 4.876 66.981 62.100 0.009 0.000 1.156 154 T CB -0.546 68.334 68.868 0.020 0.000 0.863 154 T HN 0.078 8.319 8.240 0.024 0.014 0.430 155 Q N 0.085 119.906 119.800 0.035 0.000 2.291 155 Q HA -0.182 nan 4.340 nan 0.000 0.205 155 Q C 2.473 178.427 176.000 -0.076 0.000 0.970 155 Q CA 2.870 58.672 55.803 -0.003 0.000 0.876 155 Q CB -0.624 28.195 28.738 0.135 0.000 0.935 155 Q HN 0.397 8.636 8.270 0.071 0.073 0.455 156 L N -0.993 120.228 121.223 -0.003 0.000 2.072 156 L HA -0.300 nan 4.340 nan 0.000 0.205 156 L C 1.438 178.326 176.870 0.030 0.000 1.079 156 L CA 2.620 57.469 54.840 0.015 0.000 0.752 156 L CB -0.193 41.862 42.059 -0.006 0.000 0.906 156 L HN 0.107 8.177 8.230 0.027 0.176 0.436 157 E N -3.061 117.128 120.200 -0.018 0.000 2.107 157 E HA -0.175 nan 4.350 nan 0.000 0.191 157 E C 1.639 178.245 176.600 0.009 0.000 0.982 157 E CA 2.017 58.423 56.400 0.011 0.000 0.809 157 E CB 0.232 29.918 29.700 -0.023 0.000 0.756 157 E HN -0.219 8.120 8.360 -0.035 0.000 0.459 158 E N -2.772 117.407 120.200 -0.036 0.000 2.028 158 E HA -0.126 nan 4.350 nan 0.000 0.191 158 E C 1.176 177.694 176.600 -0.137 0.000 0.988 158 E CA 1.949 58.308 56.400 -0.068 0.000 0.799 158 E CB 0.628 30.284 29.700 -0.074 0.000 0.755 158 E HN -0.553 7.783 8.360 -0.039 0.000 0.447 159 Q N -2.955 116.711 119.800 -0.224 0.000 1.988 159 Q HA -0.433 nan 4.340 nan 0.000 0.203 159 Q C -0.661 174.847 176.000 -0.821 0.000 2.861 159 Q CA 2.579 58.096 55.803 -0.477 0.000 0.386 159 Q CB -1.081 27.469 28.738 -0.313 0.000 0.694 159 Q HN 0.387 8.428 8.270 -0.180 0.121 0.429 160 c N 0.000 118.238 118.600 -0.603 0.000 2.653 160 c HA 0.000 nan 4.570 nan 0.000 0.325 160 c CA 0.000 56.063 56.329 -0.443 0.000 1.963 160 c CB 0.000 42.308 42.510 -0.336 0.000 2.134 160 c HN 0.000 8.053 8.230 -0.378 -0.050 0.568