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 2w9y_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMSVASLPE XVKNFFPTEQ LEFSSSITAD EKPVLHEVFQ KHSXXXXCGE DATA SEQUENCE MIDEVSKKHP ELGKRLATVL EGNKKRLDGL SPAAVEYAKK LIHMVTTTLC DATA SEQUENCE SLTVGKPIDD ADAKRLHQEF QSLSSEDQAA LRKNNPDIKF 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 -1 G C 0.000 174.874 174.900 -0.044 0.000 0.946 -1 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 0 A N -0.435 122.354 122.820 -0.051 0.000 1.908 0 A HA 0.048 4.378 4.320 0.018 0.000 0.218 0 A C 2.377 179.938 177.584 -0.038 0.000 1.181 0 A CA 2.693 54.701 52.037 -0.048 0.000 0.627 0 A CB -0.518 18.446 19.000 -0.061 0.000 0.818 0 A HN 0.441 nan 8.150 nan 0.000 0.445 1 M N -0.984 118.588 119.600 -0.046 0.000 2.254 1 M HA -0.010 4.480 4.480 0.018 0.000 0.265 1 M C 0.770 177.058 176.300 -0.020 0.000 1.066 1 M CA 1.273 56.556 55.300 -0.028 0.000 1.123 1 M CB -0.983 31.597 32.600 -0.034 0.000 1.388 1 M HN 0.446 nan 8.290 nan 0.000 0.425 2 S N -0.373 115.306 115.700 -0.034 0.000 3.748 2 S HA -0.086 4.395 4.470 0.018 0.000 0.329 2 S C 1.176 175.743 174.600 -0.055 0.000 1.104 2 S CA 0.326 58.504 58.200 -0.036 0.000 0.954 2 S CB -2.180 61.007 63.200 -0.021 0.000 0.910 2 S HN 0.289 nan 8.310 nan 0.000 0.494 3 V N 0.344 120.213 119.914 -0.076 0.000 2.453 3 V HA -0.328 3.802 4.120 0.018 0.000 0.252 3 V C 2.615 178.622 176.094 -0.145 0.000 1.068 3 V CA 2.482 64.700 62.300 -0.137 0.000 1.070 3 V CB -0.960 30.766 31.823 -0.162 0.000 0.664 3 V HN 0.905 nan 8.190 nan 0.000 0.461 4 A N 0.392 123.151 122.820 -0.102 0.000 2.121 4 A HA -0.144 4.187 4.320 0.018 0.000 0.218 4 A C 2.398 179.936 177.584 -0.076 0.000 1.154 4 A CA 1.688 53.670 52.037 -0.090 0.000 0.679 4 A CB -0.511 18.449 19.000 -0.067 0.000 0.795 4 A HN 0.710 nan 8.150 nan 0.000 0.458 5 S N -0.582 115.078 115.700 -0.066 0.000 2.522 5 S HA 0.199 4.680 4.470 0.018 0.000 0.227 5 S C 0.654 175.225 174.600 -0.048 0.000 0.986 5 S CA -0.241 57.931 58.200 -0.047 0.000 0.929 5 S CB -0.642 62.539 63.200 -0.032 0.000 0.769 5 S HN 0.408 nan 8.310 nan 0.000 0.529 6 L N 2.150 123.328 121.223 -0.076 0.000 2.467 6 L HA 0.306 4.657 4.340 0.018 0.000 0.270 6 L C -2.192 174.647 176.870 -0.052 0.000 1.205 6 L CA -2.046 52.752 54.840 -0.070 0.000 0.828 6 L CB -0.159 41.815 42.059 -0.142 0.000 1.101 6 L HN 0.051 nan 8.230 nan 0.000 0.479 7 P HA 0.024 nan 4.420 nan 0.000 0.269 7 P C -0.304 176.984 177.300 -0.021 0.000 1.215 7 P CA -0.217 62.877 63.100 -0.011 0.000 0.780 7 P CB 0.519 32.229 31.700 0.016 0.000 0.898 11 K N 1.169 121.601 120.400 0.053 0.000 2.063 11 K HA -0.194 4.137 4.320 0.018 0.000 0.208 11 K C 1.736 178.342 176.600 0.011 0.000 1.048 11 K CA 1.966 58.222 56.287 -0.051 0.000 0.928 11 K CB -0.253 32.154 32.500 -0.155 0.000 0.713 11 K HN 0.454 nan 8.250 nan 0.000 0.442 12 N N 0.494 119.130 118.700 -0.107 0.000 2.133 12 N HA -0.189 4.562 4.740 0.018 0.000 0.193 12 N C 1.358 176.624 175.510 -0.407 0.000 1.012 12 N CA 1.445 54.306 53.050 -0.314 0.000 0.871 12 N CB -0.319 37.842 38.487 -0.542 0.000 1.011 12 N HN 0.146 nan 8.380 nan 0.000 0.435 13 F N -0.839 119.107 119.950 -0.007 0.000 2.789 13 F HA 0.219 4.755 4.527 0.017 0.000 0.300 13 F C 0.357 176.129 175.800 -0.047 0.000 1.132 13 F CA -0.411 57.534 58.000 -0.091 0.000 1.404 13 F CB -0.288 38.676 39.000 -0.061 0.000 1.114 13 F HN -0.181 nan 8.300 nan 0.000 0.584 14 F N 2.590 122.551 119.950 0.018 0.000 2.506 14 F HA 0.227 4.764 4.527 0.015 0.000 0.371 14 F C -1.781 174.008 175.800 -0.018 0.000 1.078 14 F CA -3.063 54.944 58.000 0.011 0.000 1.195 14 F CB -0.222 38.782 39.000 0.007 0.000 1.099 14 F HN -0.210 nan 8.300 nan 0.000 0.548 15 P HA 0.041 nan 4.420 nan 0.000 0.269 15 P C 0.824 178.183 177.300 0.097 0.000 1.215 15 P CA 0.130 63.255 63.100 0.042 0.000 0.780 15 P CB 0.544 32.246 31.700 0.003 0.000 0.898 16 T N 0.701 115.298 114.554 0.071 0.000 2.699 16 T HA -0.196 4.165 4.350 0.018 0.000 0.268 16 T C 1.516 176.273 174.700 0.096 0.000 1.036 16 T CA 1.657 63.803 62.100 0.076 0.000 1.147 16 T CB -0.475 68.422 68.868 0.050 0.000 0.862 16 T HN 0.626 nan 8.240 nan 0.000 0.446 17 E N 1.428 121.677 120.200 0.081 0.000 2.110 17 E HA -0.207 4.154 4.350 0.018 0.000 0.193 17 E C 2.078 178.763 176.600 0.142 0.000 0.988 17 E CA 1.131 57.584 56.400 0.090 0.000 0.804 17 E CB -0.460 29.270 29.700 0.049 0.000 0.745 17 E HN 0.399 nan 8.360 nan 0.000 0.458 18 Q N 0.839 120.725 119.800 0.143 0.000 2.084 18 Q HA 0.019 4.370 4.340 0.018 0.000 0.202 18 Q C 2.444 178.648 176.000 0.341 0.000 0.978 18 Q CA 1.329 57.272 55.803 0.234 0.000 0.844 18 Q CB -0.216 28.627 28.738 0.174 0.000 0.898 18 Q HN 0.315 nan 8.270 nan 0.000 0.426 19 L N -0.039 121.357 121.223 0.288 0.000 2.093 19 L HA -0.172 4.178 4.340 0.018 0.000 0.208 19 L C 2.101 179.047 176.870 0.127 0.000 1.085 19 L CA 1.196 56.146 54.840 0.183 0.000 0.755 19 L CB -0.305 41.819 42.059 0.109 0.000 0.904 19 L HN 0.277 nan 8.230 nan 0.000 0.435 20 E N -0.428 119.852 120.200 0.133 0.000 2.106 20 E HA -0.232 4.128 4.350 0.018 0.000 0.192 20 E C 1.984 178.659 176.600 0.125 0.000 0.984 20 E CA 1.116 57.576 56.400 0.100 0.000 0.806 20 E CB -0.105 29.652 29.700 0.095 0.000 0.750 20 E HN 0.352 nan 8.360 nan 0.000 0.458 21 F N 1.607 121.586 119.950 0.049 0.000 2.102 21 F HA -0.210 4.323 4.527 0.010 0.000 0.298 21 F C 2.292 178.118 175.800 0.043 0.000 1.105 21 F CA 1.506 59.534 58.000 0.046 0.000 1.239 21 F CB -0.235 38.800 39.000 0.058 0.000 0.991 21 F HN -0.149 nan 8.300 nan 0.000 0.474 22 S N -0.361 115.363 115.700 0.040 0.000 2.368 22 S HA -0.185 4.296 4.470 0.018 0.000 0.225 22 S C 2.172 176.694 174.600 -0.131 0.000 1.030 22 S CA 1.372 59.528 58.200 -0.073 0.000 0.999 22 S CB -0.598 62.641 63.200 0.064 0.000 0.844 22 S HN 0.422 nan 8.310 nan 0.000 0.459 23 S N 1.602 117.258 115.700 -0.073 0.000 2.399 23 S HA -0.106 4.374 4.470 0.018 0.000 0.231 23 S C 2.240 176.778 174.600 -0.104 0.000 1.022 23 S CA 1.275 59.431 58.200 -0.073 0.000 0.983 23 S CB -0.348 62.830 63.200 -0.036 0.000 0.803 23 S HN 0.765 nan 8.310 nan 0.000 0.480 24 S N 0.792 116.405 115.700 -0.145 0.000 2.461 24 S HA 0.080 4.561 4.470 0.018 0.000 0.228 24 S C 0.662 175.140 174.600 -0.204 0.000 1.005 24 S CA -0.009 58.102 58.200 -0.148 0.000 0.942 24 S CB -0.412 62.712 63.200 -0.127 0.000 0.776 24 S HN 0.216 nan 8.310 nan 0.000 0.514 25 I N 4.666 125.062 120.570 -0.291 0.000 2.662 25 I HA 0.115 4.295 4.170 0.018 0.000 0.285 25 I C 1.296 177.310 176.117 -0.171 0.000 1.161 25 I CA 0.146 61.272 61.300 -0.290 0.000 1.415 25 I CB -0.466 37.353 38.000 -0.301 0.000 1.385 25 I HN 0.404 nan 8.210 nan 0.000 0.552 26 T N 2.786 117.253 114.554 -0.144 0.000 2.788 26 T HA 0.497 4.857 4.350 0.018 0.000 0.280 26 T C 1.273 175.923 174.700 -0.083 0.000 0.984 26 T CA -0.149 61.896 62.100 -0.092 0.000 0.972 26 T CB 1.203 70.033 68.868 -0.063 0.000 1.039 26 T HN 0.569 nan 8.240 nan 0.000 0.530 27 A N 0.683 123.468 122.820 -0.058 0.000 1.969 27 A HA -0.047 4.283 4.320 0.018 0.000 0.218 27 A C 2.064 179.618 177.584 -0.050 0.000 1.169 27 A CA 1.492 53.497 52.037 -0.052 0.000 0.635 27 A CB -0.881 18.096 19.000 -0.039 0.000 0.810 27 A HN 0.982 nan 8.150 nan 0.000 0.445 28 D N -0.523 119.853 120.400 -0.039 0.000 2.323 28 D HA -0.099 4.552 4.640 0.018 0.000 0.209 28 D C 1.349 177.624 176.300 -0.043 0.000 0.973 28 D CA 0.989 54.974 54.000 -0.024 0.000 0.874 28 D CB -0.364 40.441 40.800 0.009 0.000 0.930 28 D HN 0.607 nan 8.370 nan 0.000 0.521 29 E N 0.828 120.970 120.200 -0.096 0.000 2.112 29 E HA -0.086 4.275 4.350 0.018 0.000 0.190 29 E C 2.083 178.588 176.600 -0.159 0.000 0.979 29 E CA 0.408 56.696 56.400 -0.187 0.000 0.814 29 E CB 0.094 29.629 29.700 -0.274 0.000 0.762 29 E HN 0.188 nan 8.360 nan 0.000 0.460 30 K N 0.736 121.062 120.400 -0.123 0.000 2.074 30 K HA -0.141 4.190 4.320 0.018 0.000 0.209 30 K C -0.883 175.675 176.600 -0.071 0.000 1.048 30 K CA 1.395 57.623 56.287 -0.098 0.000 0.926 30 K CB -0.466 31.995 32.500 -0.066 0.000 0.713 30 K HN 0.021 nan 8.250 nan 0.000 0.444 31 P HA -0.089 nan 4.420 nan 0.000 0.221 31 P C 1.259 178.539 177.300 -0.032 0.000 1.150 31 P CA 0.744 63.813 63.100 -0.051 0.000 0.800 31 P CB 0.110 31.767 31.700 -0.071 0.000 0.787 32 V N -0.232 119.645 119.914 -0.061 0.000 2.295 32 V HA -0.227 3.904 4.120 0.018 0.000 0.246 32 V C 2.462 178.466 176.094 -0.151 0.000 1.049 32 V CA 1.660 63.922 62.300 -0.063 0.000 1.024 32 V CB -1.247 30.544 31.823 -0.053 0.000 0.648 32 V HN 0.067 nan 8.190 nan 0.000 0.447 33 L N -0.865 120.201 121.223 -0.261 0.000 2.056 33 L HA -0.183 4.167 4.340 0.018 0.000 0.207 33 L C 2.656 179.153 176.870 -0.622 0.000 1.078 33 L CA 1.796 56.245 54.840 -0.651 0.000 0.749 33 L CB -0.951 40.721 42.059 -0.644 0.000 0.901 33 L HN 0.452 nan 8.230 nan 0.000 0.433 34 H N 0.687 119.566 119.070 -0.318 0.000 2.265 34 H HA -0.254 4.312 4.556 0.016 0.000 0.295 34 H C 2.154 177.434 175.328 -0.080 0.000 1.084 34 H CA 2.320 58.285 56.048 -0.137 0.000 1.261 34 H CB 0.095 29.815 29.762 -0.070 0.000 1.360 34 H HN 0.378 nan 8.280 nan 0.000 0.487 35 E N -0.164 120.112 120.200 0.126 0.000 2.097 35 E HA -0.135 4.225 4.350 0.018 0.000 0.196 35 E C 2.411 179.042 176.600 0.052 0.000 1.000 35 E CA 1.542 58.000 56.400 0.097 0.000 0.804 35 E CB 0.158 29.894 29.700 0.060 0.000 0.740 35 E HN 0.275 nan 8.360 nan 0.000 0.454 36 V N 0.402 120.319 119.914 0.006 0.000 2.346 36 V HA -0.180 3.950 4.120 0.018 0.000 0.244 36 V C 2.021 178.287 176.094 0.287 0.000 1.037 36 V CA 1.275 63.641 62.300 0.110 0.000 1.029 36 V CB -0.501 31.378 31.823 0.093 0.000 0.663 36 V HN 0.277 nan 8.190 nan 0.000 0.454 37 F N 0.324 120.320 119.950 0.075 0.000 2.293 37 F HA -0.077 4.460 4.527 0.017 0.000 0.300 37 F C 2.456 178.269 175.800 0.022 0.000 1.086 37 F CA 0.888 58.930 58.000 0.070 0.000 1.375 37 F CB -1.066 37.937 39.000 0.006 0.000 1.045 37 F HN 0.225 nan 8.300 nan 0.000 0.516 38 Q N 0.600 120.474 119.800 0.122 0.000 2.291 38 Q HA -0.167 4.183 4.340 0.018 0.000 0.205 38 Q C 1.833 177.834 176.000 0.001 0.000 0.970 38 Q CA 0.988 56.798 55.803 0.010 0.000 0.876 38 Q CB 0.016 28.728 28.738 -0.044 0.000 0.935 38 Q HN 0.370 nan 8.270 nan 0.000 0.455 39 K N -0.937 119.457 120.400 -0.011 0.000 2.288 39 K HA -0.059 4.271 4.320 0.018 0.000 0.201 39 K C 0.142 176.492 176.600 -0.416 0.000 1.048 39 K CA 0.650 56.816 56.287 -0.201 0.000 0.956 39 K CB 0.140 32.493 32.500 -0.246 0.000 0.746 39 K HN 0.299 nan 8.250 nan 0.000 0.461 40 H N -1.503 117.593 119.070 0.044 0.000 2.960 40 H HA 0.282 4.848 4.556 0.017 0.000 0.302 40 H C -0.100 175.224 175.328 -0.006 0.000 1.515 40 H CA -0.775 55.281 56.048 0.014 0.000 1.431 40 H CB 1.360 31.123 29.762 0.001 0.000 1.890 40 H HN -0.200 nan 8.280 nan 0.000 0.762 47 G N 1.220 109.958 108.800 -0.103 0.000 2.732 47 G HA2 -0.369 3.602 3.960 0.018 0.000 0.222 47 G HA3 -0.369 3.602 3.960 0.018 0.000 0.222 47 G C 1.177 176.037 174.900 -0.066 0.000 1.203 47 G CA 1.993 47.048 45.100 -0.075 0.000 0.780 47 G HN 0.715 nan 8.290 nan 0.000 0.621 48 E N -0.593 119.554 120.200 -0.088 0.000 2.442 48 E HA 0.076 4.436 4.350 0.018 0.000 0.195 48 E C 2.497 179.057 176.600 -0.066 0.000 1.030 48 E CA -0.151 56.204 56.400 -0.075 0.000 0.869 48 E CB -0.033 29.611 29.700 -0.094 0.000 0.857 48 E HN 0.313 nan 8.360 nan 0.000 0.505 49 M N 0.321 119.874 119.600 -0.078 0.000 2.229 49 M HA -0.101 4.390 4.480 0.018 0.000 0.264 49 M C 2.074 178.415 176.300 0.068 0.000 1.063 49 M CA 1.017 56.327 55.300 0.017 0.000 1.114 49 M CB -0.571 32.067 32.600 0.063 0.000 1.387 49 M HN 0.244 nan 8.290 nan 0.000 0.420 50 I N 0.938 121.523 120.570 0.026 0.000 2.163 50 I HA -0.336 3.845 4.170 0.018 0.000 0.243 50 I C 1.683 177.827 176.117 0.045 0.000 1.085 50 I CA 1.616 62.935 61.300 0.032 0.000 1.347 50 I CB -0.587 37.413 38.000 0.001 0.000 1.044 50 I HN 0.293 nan 8.210 nan 0.000 0.408 51 D N 0.728 121.149 120.400 0.035 0.000 2.092 51 D HA -0.216 4.434 4.640 0.018 0.000 0.193 51 D C 2.014 178.349 176.300 0.058 0.000 0.994 51 D CA 1.349 55.373 54.000 0.040 0.000 0.828 51 D CB -0.336 40.483 40.800 0.031 0.000 0.963 51 D HN 0.390 nan 8.370 nan 0.000 0.450 52 E N 0.271 120.515 120.200 0.074 0.000 2.077 52 E HA -0.121 4.239 4.350 0.018 0.000 0.193 52 E C 2.267 178.921 176.600 0.091 0.000 0.989 52 E CA 0.719 57.175 56.400 0.092 0.000 0.800 52 E CB -0.021 29.760 29.700 0.135 0.000 0.746 52 E HN 0.088 nan 8.360 nan 0.000 0.452 53 V N 1.487 121.461 119.914 0.100 0.000 2.343 53 V HA -0.276 3.854 4.120 0.018 0.000 0.247 53 V C 2.509 178.663 176.094 0.100 0.000 1.051 53 V CA 2.055 64.410 62.300 0.092 0.000 1.036 53 V CB -0.643 31.243 31.823 0.104 0.000 0.654 53 V HN 0.377 nan 8.190 nan 0.000 0.451 54 S N -0.392 115.362 115.700 0.090 0.000 2.406 54 S HA -0.189 4.291 4.470 0.018 0.000 0.228 54 S C 2.020 176.663 174.600 0.073 0.000 1.020 54 S CA 1.168 59.421 58.200 0.089 0.000 0.965 54 S CB -0.378 62.862 63.200 0.067 0.000 0.798 54 S HN 0.522 nan 8.310 nan 0.000 0.488 55 K N 1.478 121.915 120.400 0.062 0.000 2.147 55 K HA -0.053 4.277 4.320 0.018 0.000 0.205 55 K C 1.743 178.372 176.600 0.048 0.000 1.049 55 K CA 1.244 57.560 56.287 0.047 0.000 0.936 55 K CB -0.122 32.405 32.500 0.045 0.000 0.722 55 K HN 0.431 nan 8.250 nan 0.000 0.446 56 K N -1.484 118.957 120.400 0.069 0.000 2.262 56 K HA -0.020 4.310 4.320 0.018 0.000 0.200 56 K C 0.410 177.075 176.600 0.109 0.000 1.049 56 K CA 0.440 56.772 56.287 0.075 0.000 0.979 56 K CB 0.269 32.816 32.500 0.078 0.000 0.773 56 K HN 0.082 nan 8.250 nan 0.000 0.474 57 H N -0.721 118.360 119.070 0.020 0.000 3.139 57 H HA 0.133 4.696 4.556 0.012 0.000 0.322 57 H C -2.702 172.644 175.328 0.031 0.000 1.345 57 H CA -1.587 54.473 56.048 0.020 0.000 1.637 57 H CB 1.493 31.265 29.762 0.017 0.000 1.959 57 H HN -0.168 nan 8.280 nan 0.000 0.586 58 P HA -0.149 nan 4.420 nan 0.000 0.215 58 P C 1.468 178.865 177.300 0.160 0.000 1.157 58 P CA 1.186 64.339 63.100 0.088 0.000 0.868 58 P CB 0.587 32.297 31.700 0.016 0.000 0.788 59 E N -0.927 119.406 120.200 0.221 0.000 2.106 59 E HA -0.137 4.224 4.350 0.018 0.000 0.192 59 E C 1.959 178.711 176.600 0.254 0.000 0.984 59 E CA 0.785 57.322 56.400 0.229 0.000 0.806 59 E CB -0.973 28.866 29.700 0.233 0.000 0.750 59 E HN 0.141 nan 8.360 nan 0.000 0.458 60 L N 0.956 122.384 121.223 0.341 0.000 2.042 60 L HA -0.086 4.265 4.340 0.018 0.000 0.210 60 L C 2.225 179.208 176.870 0.188 0.000 1.076 60 L CA 2.255 57.160 54.840 0.108 0.000 0.749 60 L CB -1.032 40.895 42.059 -0.220 0.000 0.893 60 L HN 0.131 nan 8.230 nan 0.000 0.432 61 G N -1.076 107.825 108.800 0.169 0.000 2.408 61 G HA2 -0.312 3.658 3.960 0.018 0.000 0.217 61 G HA3 -0.312 3.658 3.960 0.018 0.000 0.217 61 G C 1.690 176.641 174.900 0.085 0.000 1.150 61 G CA 0.812 45.981 45.100 0.116 0.000 0.776 61 G HN 0.458 nan 8.290 nan 0.000 0.542 62 K N 0.452 120.911 120.400 0.098 0.000 2.032 62 K HA -0.105 4.226 4.320 0.018 0.000 0.209 62 K C 2.617 179.262 176.600 0.075 0.000 1.048 62 K CA 1.097 57.429 56.287 0.074 0.000 0.927 62 K CB -0.233 32.314 32.500 0.078 0.000 0.712 62 K HN 0.197 nan 8.250 nan 0.000 0.441 63 R N 0.279 120.859 120.500 0.134 0.000 2.096 63 R HA -0.133 4.218 4.340 0.018 0.000 0.235 63 R C 2.423 178.743 176.300 0.034 0.000 1.127 63 R CA 1.189 57.401 56.100 0.187 0.000 0.968 63 R CB -0.405 30.103 30.300 0.347 0.000 0.861 63 R HN 0.205 nan 8.270 nan 0.000 0.440 64 L N 0.833 122.012 121.223 -0.073 0.000 2.017 64 L HA -0.097 4.253 4.340 0.018 0.000 0.208 64 L C 2.267 179.001 176.870 -0.227 0.000 1.073 64 L CA 1.949 56.533 54.840 -0.426 0.000 0.745 64 L CB -0.820 41.106 42.059 -0.221 0.000 0.894 64 L HN 0.127 nan 8.230 nan 0.000 0.432 65 A N -1.891 120.874 122.820 -0.091 0.000 1.940 65 A HA -0.240 4.090 4.320 0.018 0.000 0.219 65 A C 2.280 179.831 177.584 -0.056 0.000 1.176 65 A CA 2.345 54.346 52.037 -0.059 0.000 0.631 65 A CB -1.165 17.824 19.000 -0.018 0.000 0.814 65 A HN 0.512 nan 8.150 nan 0.000 0.446 66 T N -0.534 113.995 114.554 -0.042 0.000 2.867 66 T HA -0.082 4.278 4.350 0.018 0.000 0.268 66 T C 1.859 176.534 174.700 -0.041 0.000 1.057 66 T CA 1.405 63.493 62.100 -0.019 0.000 1.136 66 T CB -0.311 68.570 68.868 0.021 0.000 0.874 66 T HN 0.191 nan 8.240 nan 0.000 0.466 67 V N 1.285 121.138 119.914 -0.102 0.000 2.295 67 V HA -0.114 4.016 4.120 0.018 0.000 0.246 67 V C 2.381 178.418 176.094 -0.095 0.000 1.049 67 V CA 1.367 63.599 62.300 -0.114 0.000 1.024 67 V CB -0.571 31.104 31.823 -0.246 0.000 0.648 67 V HN 0.334 nan 8.190 nan 0.000 0.447 68 L N -0.103 121.054 121.223 -0.110 0.000 2.093 68 L HA -0.129 4.221 4.340 0.018 0.000 0.208 68 L C 2.456 179.295 176.870 -0.051 0.000 1.085 68 L CA 1.798 56.588 54.840 -0.084 0.000 0.755 68 L CB -0.892 41.114 42.059 -0.088 0.000 0.904 68 L HN 0.373 nan 8.230 nan 0.000 0.435 69 E N -0.163 120.013 120.200 -0.040 0.000 2.085 69 E HA -0.165 4.196 4.350 0.018 0.000 0.194 69 E C 2.272 178.865 176.600 -0.012 0.000 0.994 69 E CA 1.472 57.859 56.400 -0.020 0.000 0.801 69 E CB -0.627 29.065 29.700 -0.013 0.000 0.743 69 E HN 0.355 nan 8.360 nan 0.000 0.453 70 G N 0.091 108.884 108.800 -0.013 0.000 2.418 70 G HA2 -0.308 3.663 3.960 0.018 0.000 0.217 70 G HA3 -0.308 3.663 3.960 0.018 0.000 0.217 70 G C 1.476 176.376 174.900 -0.000 0.000 1.158 70 G CA 0.868 45.968 45.100 -0.001 0.000 0.771 70 G HN 0.355 nan 8.290 nan 0.000 0.545 71 N N 0.163 118.854 118.700 -0.015 0.000 2.223 71 N HA -0.067 4.683 4.740 0.018 0.000 0.185 71 N C 2.129 177.638 175.510 -0.001 0.000 1.016 71 N CA 0.672 53.714 53.050 -0.014 0.000 0.863 71 N CB -0.075 38.388 38.487 -0.040 0.000 0.983 71 N HN 0.302 nan 8.380 nan 0.000 0.429 72 K N 1.301 121.698 120.400 -0.005 0.000 2.057 72 K HA -0.158 4.172 4.320 0.018 0.000 0.207 72 K C 1.956 178.563 176.600 0.012 0.000 1.049 72 K CA 0.961 57.248 56.287 0.000 0.000 0.931 72 K CB -0.056 32.442 32.500 -0.004 0.000 0.714 72 K HN 0.092 nan 8.250 nan 0.000 0.440 73 K N 1.431 121.840 120.400 0.016 0.000 2.152 73 K HA -0.148 4.182 4.320 0.018 0.000 0.206 73 K C 1.879 178.501 176.600 0.035 0.000 1.048 73 K CA 1.260 57.562 56.287 0.023 0.000 0.933 73 K CB 0.078 32.593 32.500 0.024 0.000 0.721 73 K HN 0.030 nan 8.250 nan 0.000 0.447 74 R N 0.079 120.604 120.500 0.042 0.000 2.237 74 R HA -0.005 4.345 4.340 0.018 0.000 0.219 74 R C 1.807 178.149 176.300 0.069 0.000 1.080 74 R CA 0.789 56.929 56.100 0.066 0.000 0.995 74 R CB -0.029 30.317 30.300 0.077 0.000 0.875 74 R HN 0.244 nan 8.270 nan 0.000 0.462 75 L N 0.295 121.548 121.223 0.049 0.000 2.509 75 L HA 0.060 4.410 4.340 0.018 0.000 0.222 75 L C -0.083 176.809 176.870 0.037 0.000 1.123 75 L CA -0.085 54.783 54.840 0.046 0.000 0.856 75 L CB -0.176 41.901 42.059 0.030 0.000 0.985 75 L HN 0.008 nan 8.230 nan 0.000 0.456 76 D N 1.230 121.649 120.400 0.033 0.000 2.493 76 D HA 0.197 4.848 4.640 0.018 0.000 0.240 76 D C 1.314 177.629 176.300 0.025 0.000 1.142 76 D CA 1.344 55.359 54.000 0.025 0.000 0.872 76 D CB 1.093 41.907 40.800 0.023 0.000 1.173 76 D HN 0.269 nan 8.370 nan 0.000 0.467 77 G N 1.804 110.614 108.800 0.018 0.000 2.212 77 G HA2 -0.292 3.678 3.960 0.018 0.000 0.266 77 G HA3 -0.292 3.678 3.960 0.018 0.000 0.266 77 G C 0.486 175.394 174.900 0.013 0.000 0.978 77 G CA 0.078 45.187 45.100 0.014 0.000 0.632 77 G HN 0.482 nan 8.290 nan 0.000 0.537 78 L N 1.780 123.015 121.223 0.019 0.000 2.452 78 L HA 0.448 4.798 4.340 0.018 0.000 0.267 78 L C 1.635 178.510 176.870 0.008 0.000 1.188 78 L CA 0.142 54.992 54.840 0.017 0.000 0.821 78 L CB 0.864 42.944 42.059 0.035 0.000 1.102 78 L HN 0.477 nan 8.230 nan 0.000 0.470 79 S N 1.703 117.402 115.700 -0.001 0.000 2.600 79 S HA 0.203 4.684 4.470 0.018 0.000 0.265 79 S C -1.833 172.767 174.600 0.000 0.000 1.325 79 S CA -1.064 57.132 58.200 -0.007 0.000 1.002 79 S CB 0.922 64.109 63.200 -0.022 0.000 0.921 79 S HN 0.413 nan 8.310 nan 0.000 0.554 80 P HA -0.050 nan 4.420 nan 0.000 0.216 80 P C 1.525 178.830 177.300 0.008 0.000 1.150 80 P CA 1.981 65.081 63.100 0.001 0.000 0.837 80 P CB -0.273 31.424 31.700 -0.005 0.000 0.786 81 A N -0.247 122.573 122.820 -0.000 0.000 1.897 81 A HA -0.016 4.315 4.320 0.018 0.000 0.215 81 A C 2.298 179.904 177.584 0.038 0.000 1.181 81 A CA 1.847 53.888 52.037 0.006 0.000 0.620 81 A CB -1.481 17.504 19.000 -0.025 0.000 0.821 81 A HN 0.185 nan 8.150 nan 0.000 0.443 82 A N -0.584 122.249 122.820 0.022 0.000 1.930 82 A HA 0.070 4.401 4.320 0.018 0.000 0.217 82 A C 2.192 179.850 177.584 0.123 0.000 1.175 82 A CA 1.601 53.674 52.037 0.059 0.000 0.627 82 A CB -0.772 18.233 19.000 0.007 0.000 0.815 82 A HN 0.334 nan 8.150 nan 0.000 0.443 83 V N 0.194 120.152 119.914 0.073 0.000 2.307 83 V HA -0.279 3.852 4.120 0.018 0.000 0.245 83 V C 2.530 178.659 176.094 0.058 0.000 1.045 83 V CA 2.293 64.630 62.300 0.062 0.000 1.024 83 V CB -0.726 31.117 31.823 0.032 0.000 0.651 83 V HN 0.823 nan 8.190 nan 0.000 0.449 84 E N -0.483 119.749 120.200 0.053 0.000 2.097 84 E HA -0.322 4.039 4.350 0.018 0.000 0.196 84 E C 2.197 178.827 176.600 0.050 0.000 1.000 84 E CA 2.093 58.514 56.400 0.036 0.000 0.804 84 E CB -0.360 29.360 29.700 0.034 0.000 0.740 84 E HN 0.691 nan 8.360 nan 0.000 0.454 85 Y N 0.620 120.925 120.300 0.007 0.000 2.114 85 Y HA -0.185 4.376 4.550 0.018 0.000 0.284 85 Y C 2.189 178.124 175.900 0.058 0.000 1.143 85 Y CA 1.969 60.090 58.100 0.034 0.000 1.135 85 Y CB -0.659 37.833 38.460 0.052 0.000 0.980 85 Y HN 0.161 nan 8.280 nan 0.000 0.499 86 A N 0.369 123.252 122.820 0.104 0.000 1.940 86 A HA -0.219 4.111 4.320 0.018 0.000 0.219 86 A C 2.186 179.734 177.584 -0.060 0.000 1.176 86 A CA 2.036 54.102 52.037 0.050 0.000 0.631 86 A CB -0.595 18.490 19.000 0.143 0.000 0.814 86 A HN 0.553 nan 8.150 nan 0.000 0.446 87 K N -0.269 120.100 120.400 -0.052 0.000 2.097 87 K HA -0.134 4.196 4.320 0.018 0.000 0.206 87 K C 2.012 178.550 176.600 -0.103 0.000 1.049 87 K CA 1.624 57.872 56.287 -0.065 0.000 0.933 87 K CB -0.145 32.323 32.500 -0.053 0.000 0.717 87 K HN 0.433 nan 8.250 nan 0.000 0.442 88 K N 1.012 121.311 120.400 -0.167 0.000 2.097 88 K HA -0.092 4.238 4.320 0.018 0.000 0.205 88 K C 2.096 178.546 176.600 -0.249 0.000 1.050 88 K CA 0.816 56.983 56.287 -0.201 0.000 0.938 88 K CB -0.090 32.260 32.500 -0.250 0.000 0.718 88 K HN 0.103 nan 8.250 nan 0.000 0.442 89 L N 0.951 121.951 121.223 -0.371 0.000 2.017 89 L HA -0.180 4.170 4.340 0.018 0.000 0.208 89 L C 1.954 178.691 176.870 -0.222 0.000 1.073 89 L CA 1.224 55.846 54.840 -0.363 0.000 0.745 89 L CB -0.101 41.773 42.059 -0.310 0.000 0.894 89 L HN 0.147 nan 8.230 nan 0.000 0.432 90 I N -0.558 119.922 120.570 -0.150 0.000 2.315 90 I HA -0.297 3.884 4.170 0.018 0.000 0.248 90 I C 2.523 178.558 176.117 -0.136 0.000 1.117 90 I CA 1.374 62.588 61.300 -0.144 0.000 1.404 90 I CB -1.662 36.281 38.000 -0.096 0.000 1.071 90 I HN 0.505 nan 8.210 nan 0.000 0.419 91 H N 0.702 119.663 119.070 -0.181 0.000 2.352 91 H HA -0.209 4.357 4.556 0.018 0.000 0.299 91 H C 2.288 177.514 175.328 -0.170 0.000 1.097 91 H CA 1.689 57.639 56.048 -0.163 0.000 1.311 91 H CB 0.109 29.787 29.762 -0.140 0.000 1.377 91 H HN 0.122 nan 8.280 nan 0.000 0.504 92 M N 0.737 120.254 119.600 -0.137 0.000 2.067 92 M HA -0.150 4.340 4.480 0.018 0.000 0.260 92 M C 2.367 178.531 176.300 -0.226 0.000 1.069 92 M CA 1.159 56.353 55.300 -0.177 0.000 1.117 92 M CB -0.664 31.826 32.600 -0.184 0.000 1.334 92 M HN 0.171 nan 8.290 nan 0.000 0.407 93 V N 0.739 120.465 119.914 -0.312 0.000 2.332 93 V HA -0.272 3.858 4.120 0.018 0.000 0.248 93 V C 2.576 178.429 176.094 -0.401 0.000 1.055 93 V CA 2.316 64.294 62.300 -0.538 0.000 1.038 93 V CB -1.622 29.753 31.823 -0.746 0.000 0.651 93 V HN 0.698 nan 8.190 nan 0.000 0.450 94 T N -3.377 110.980 114.554 -0.329 0.000 2.857 94 T HA -0.167 4.194 4.350 0.018 0.000 0.266 94 T C 1.825 176.357 174.700 -0.280 0.000 1.048 94 T CA 1.721 63.650 62.100 -0.285 0.000 1.139 94 T CB -0.626 68.074 68.868 -0.281 0.000 0.874 94 T HN 0.420 nan 8.240 nan 0.000 0.455 95 T N 2.246 116.601 114.554 -0.333 0.000 2.684 95 T HA -0.112 4.248 4.350 0.018 0.000 0.267 95 T C 2.220 176.847 174.700 -0.121 0.000 1.036 95 T CA 1.968 63.906 62.100 -0.270 0.000 1.148 95 T CB -0.986 67.697 68.868 -0.308 0.000 0.863 95 T HN 0.513 nan 8.240 nan 0.000 0.436 96 T N 2.316 116.836 114.554 -0.058 0.000 2.684 96 T HA -0.065 4.296 4.350 0.018 0.000 0.267 96 T C 1.853 176.632 174.700 0.130 0.000 1.036 96 T CA 0.886 63.032 62.100 0.076 0.000 1.148 96 T CB -0.490 68.513 68.868 0.225 0.000 0.863 96 T HN 0.068 nan 8.240 nan 0.000 0.436 97 L N 0.862 122.179 121.223 0.156 0.000 2.083 97 L HA 0.005 4.355 4.340 0.018 0.000 0.209 97 L C 2.695 179.660 176.870 0.157 0.000 1.083 97 L CA 1.237 56.206 54.840 0.215 0.000 0.752 97 L CB -1.120 41.079 42.059 0.232 0.000 0.899 97 L HN 0.448 nan 8.230 nan 0.000 0.433 98 C N -1.496 117.804 119.300 0.000 0.000 2.432 98 C HA -0.148 4.323 4.460 0.018 0.000 0.277 98 C C 2.994 178.035 174.990 0.086 0.000 1.249 98 C CA 1.359 60.356 59.018 -0.035 0.000 1.725 98 C CB -0.932 26.643 27.740 -0.275 0.000 2.028 98 C HN 0.639 nan 8.230 nan 0.000 0.477 99 S N 0.503 116.227 115.700 0.040 0.000 2.368 99 S HA -0.128 4.352 4.470 0.018 0.000 0.224 99 S C 1.596 176.240 174.600 0.072 0.000 1.029 99 S CA 1.436 59.662 58.200 0.044 0.000 0.988 99 S CB -0.507 62.708 63.200 0.026 0.000 0.838 99 S HN 0.620 nan 8.310 nan 0.000 0.462 100 L N 1.865 123.144 121.223 0.094 0.000 2.046 100 L HA -0.094 4.257 4.340 0.018 0.000 0.208 100 L C 2.236 179.173 176.870 0.111 0.000 1.077 100 L CA 1.871 56.766 54.840 0.091 0.000 0.747 100 L CB -1.327 40.788 42.059 0.093 0.000 0.896 100 L HN 0.211 nan 8.230 nan 0.000 0.432 101 T N -1.031 113.621 114.554 0.163 0.000 2.777 101 T HA -0.118 4.242 4.350 0.018 0.000 0.266 101 T C 1.679 176.460 174.700 0.135 0.000 1.040 101 T CA 1.724 63.928 62.100 0.174 0.000 1.141 101 T CB -0.357 68.688 68.868 0.295 0.000 0.868 101 T HN 0.381 nan 8.240 nan 0.000 0.444 102 V N -0.968 118.983 119.914 0.061 0.000 3.649 102 V HA 0.549 4.680 4.120 0.018 0.000 0.275 102 V C 1.430 177.541 176.094 0.027 0.000 1.281 102 V CA 0.291 62.512 62.300 -0.131 0.000 1.143 102 V CB -0.956 30.755 31.823 -0.186 0.000 0.892 102 V HN 0.548 nan 8.190 nan 0.000 0.441 103 G N 0.735 109.585 108.800 0.083 0.000 2.198 103 G HA2 -0.214 3.757 3.960 0.018 0.000 0.257 103 G HA3 -0.214 3.757 3.960 0.018 0.000 0.257 103 G C 0.003 174.935 174.900 0.053 0.000 1.042 103 G CA 0.362 45.511 45.100 0.081 0.000 0.791 103 G HN 0.577 nan 8.290 nan 0.000 0.502 104 K N 0.054 120.478 120.400 0.039 0.000 2.098 104 K HA 0.535 4.866 4.320 0.018 0.000 0.261 104 K C -2.150 174.467 176.600 0.028 0.000 0.987 104 K CA -1.944 54.360 56.287 0.028 0.000 0.916 104 K CB 0.911 33.423 32.500 0.019 0.000 1.039 104 K HN 0.076 nan 8.250 nan 0.000 0.455 105 P HA 0.216 nan 4.420 nan 0.000 0.272 105 P C -0.406 176.908 177.300 0.023 0.000 1.230 105 P CA -0.336 62.777 63.100 0.022 0.000 0.788 105 P CB 0.466 32.178 31.700 0.019 0.000 0.949 106 I N 1.900 122.485 120.570 0.025 0.000 2.354 106 I HA 0.236 4.417 4.170 0.018 0.000 0.292 106 I C 0.065 176.199 176.117 0.029 0.000 0.989 106 I CA -0.578 60.740 61.300 0.030 0.000 1.188 106 I CB 0.980 39.002 38.000 0.035 0.000 1.342 106 I HN 0.294 nan 8.210 nan 0.000 0.457 107 D N 5.297 125.714 120.400 0.029 0.000 2.392 107 D HA 0.185 4.835 4.640 0.018 0.000 0.228 107 D C 0.442 176.764 176.300 0.037 0.000 1.074 107 D CA -0.361 53.656 54.000 0.029 0.000 0.838 107 D CB 1.272 42.086 40.800 0.024 0.000 1.067 107 D HN 0.482 nan 8.370 nan 0.000 0.511 108 D N 2.652 123.079 120.400 0.044 0.000 2.328 108 D HA 0.050 4.701 4.640 0.018 0.000 0.226 108 D C 1.485 177.822 176.300 0.062 0.000 1.066 108 D CA 0.014 54.050 54.000 0.060 0.000 0.861 108 D CB -0.042 40.796 40.800 0.064 0.000 0.912 108 D HN 0.283 nan 8.370 nan 0.000 0.521 109 A N 1.067 123.916 122.820 0.048 0.000 1.908 109 A HA -0.224 4.107 4.320 0.018 0.000 0.218 109 A C 1.816 179.428 177.584 0.046 0.000 1.181 109 A CA 1.610 53.676 52.037 0.048 0.000 0.627 109 A CB -0.444 18.578 19.000 0.038 0.000 0.818 109 A HN 0.084 nan 8.150 nan 0.000 0.445 110 D N -0.129 120.289 120.400 0.030 0.000 2.144 110 D HA -0.028 4.623 4.640 0.018 0.000 0.199 110 D C 2.197 178.485 176.300 -0.019 0.000 0.984 110 D CA 1.404 55.406 54.000 0.003 0.000 0.834 110 D CB -0.319 40.475 40.800 -0.010 0.000 0.955 110 D HN 0.428 nan 8.370 nan 0.000 0.465 111 A N 0.984 123.816 122.820 0.020 0.000 1.898 111 A HA -0.157 4.174 4.320 0.018 0.000 0.216 111 A C 2.038 179.738 177.584 0.193 0.000 1.181 111 A CA 1.127 53.203 52.037 0.066 0.000 0.620 111 A CB -0.179 18.949 19.000 0.214 0.000 0.819 111 A HN 0.018 nan 8.150 nan 0.000 0.442 112 K N -0.318 120.182 120.400 0.167 0.000 2.097 112 K HA -0.075 4.255 4.320 0.018 0.000 0.206 112 K C 2.066 178.789 176.600 0.205 0.000 1.049 112 K CA 0.841 57.246 56.287 0.197 0.000 0.933 112 K CB -0.339 32.239 32.500 0.130 0.000 0.717 112 K HN 0.304 nan 8.250 nan 0.000 0.442 113 R N 1.017 121.593 120.500 0.127 0.000 2.081 113 R HA -0.007 4.344 4.340 0.018 0.000 0.235 113 R C 2.524 178.911 176.300 0.144 0.000 1.131 113 R CA 0.840 57.005 56.100 0.110 0.000 0.960 113 R CB -0.894 29.439 30.300 0.056 0.000 0.856 113 R HN 0.223 nan 8.270 nan 0.000 0.436 114 L N -0.493 120.775 121.223 0.074 0.000 2.042 114 L HA -0.246 4.104 4.340 0.018 0.000 0.210 114 L C 2.567 179.707 176.870 0.450 0.000 1.076 114 L CA 1.696 56.590 54.840 0.091 0.000 0.749 114 L CB -0.562 41.168 42.059 -0.548 0.000 0.893 114 L HN 0.255 nan 8.230 nan 0.000 0.432 115 H N -0.562 118.764 119.070 0.427 0.000 2.321 115 H HA -0.200 4.366 4.556 0.017 0.000 0.300 115 H C 2.314 177.859 175.328 0.362 0.000 1.087 115 H CA 1.775 58.128 56.048 0.508 0.000 1.319 115 H CB 0.047 30.049 29.762 0.399 0.000 1.379 115 H HN 0.190 nan 8.280 nan 0.000 0.501 116 Q N 0.441 120.390 119.800 0.248 0.000 2.096 116 Q HA -0.164 4.187 4.340 0.018 0.000 0.204 116 Q C 1.812 177.867 176.000 0.092 0.000 0.982 116 Q CA 1.644 57.517 55.803 0.117 0.000 0.850 116 Q CB 0.049 28.867 28.738 0.133 0.000 0.901 116 Q HN 0.627 nan 8.270 nan 0.000 0.422 117 E N -0.416 119.889 120.200 0.175 0.000 2.152 117 E HA -0.128 4.233 4.350 0.018 0.000 0.192 117 E C 1.754 178.366 176.600 0.020 0.000 0.983 117 E CA 0.421 56.906 56.400 0.142 0.000 0.818 117 E CB -0.330 29.532 29.700 0.270 0.000 0.758 117 E HN 0.330 nan 8.360 nan 0.000 0.467 118 F N 2.447 122.340 119.950 -0.094 0.000 2.171 118 F HA -0.179 4.359 4.527 0.018 0.000 0.300 118 F C 2.204 177.848 175.800 -0.259 0.000 1.090 118 F CA 1.253 59.035 58.000 -0.365 0.000 1.293 118 F CB 0.130 39.056 39.000 -0.123 0.000 1.013 118 F HN -0.094 nan 8.300 nan 0.000 0.486 119 Q N -0.030 119.713 119.800 -0.094 0.000 2.224 119 Q HA -0.115 4.236 4.340 0.018 0.000 0.203 119 Q C 2.221 178.105 176.000 -0.194 0.000 0.970 119 Q CA 1.469 57.187 55.803 -0.143 0.000 0.865 119 Q CB -0.831 27.855 28.738 -0.088 0.000 0.922 119 Q HN 0.560 nan 8.270 nan 0.000 0.445 120 S N -1.068 114.524 115.700 -0.179 0.000 2.577 120 S HA 0.214 4.694 4.470 0.018 0.000 0.219 120 S C 0.847 175.324 174.600 -0.206 0.000 0.962 120 S CA -0.338 57.770 58.200 -0.152 0.000 0.921 120 S CB -0.073 63.077 63.200 -0.084 0.000 0.789 120 S HN 0.097 nan 8.310 nan 0.000 0.497 121 L N 2.809 123.828 121.223 -0.341 0.000 2.453 121 L HA 0.346 4.696 4.340 0.018 0.000 0.261 121 L C 1.026 177.706 176.870 -0.318 0.000 1.179 121 L CA -0.638 53.984 54.840 -0.363 0.000 0.813 121 L CB 0.621 42.333 42.059 -0.579 0.000 1.110 121 L HN 0.344 nan 8.230 nan 0.000 0.466 122 S N 0.139 115.694 115.700 -0.243 0.000 2.576 122 S HA 0.032 4.513 4.470 0.018 0.000 0.272 122 S C 1.073 175.541 174.600 -0.220 0.000 1.352 122 S CA -0.446 57.640 58.200 -0.190 0.000 1.021 122 S CB 1.235 64.353 63.200 -0.138 0.000 0.887 122 S HN 0.598 nan 8.310 nan 0.000 0.542 123 S N 0.662 116.264 115.700 -0.164 0.000 2.383 123 S HA -0.159 4.322 4.470 0.018 0.000 0.229 123 S C 1.768 176.284 174.600 -0.139 0.000 1.030 123 S CA 1.472 59.582 58.200 -0.150 0.000 1.002 123 S CB -0.566 62.578 63.200 -0.094 0.000 0.829 123 S HN 0.897 nan 8.310 nan 0.000 0.467 124 E N 0.727 120.856 120.200 -0.118 0.000 2.106 124 E HA -0.182 4.179 4.350 0.018 0.000 0.192 124 E C 1.145 177.676 176.600 -0.115 0.000 0.984 124 E CA 1.146 57.489 56.400 -0.094 0.000 0.806 124 E CB 0.004 29.661 29.700 -0.072 0.000 0.750 124 E HN 0.318 nan 8.360 nan 0.000 0.458 125 D N 0.274 120.577 120.400 -0.161 0.000 2.183 125 D HA -0.118 4.533 4.640 0.018 0.000 0.203 125 D C 1.918 178.058 176.300 -0.268 0.000 0.969 125 D CA 0.792 54.679 54.000 -0.189 0.000 0.842 125 D CB -0.038 40.633 40.800 -0.216 0.000 0.957 125 D HN 0.313 nan 8.370 nan 0.000 0.484 126 Q N 0.208 119.784 119.800 -0.372 0.000 2.079 126 Q HA -0.015 4.335 4.340 0.018 0.000 0.200 126 Q C 2.180 178.102 176.000 -0.130 0.000 0.974 126 Q CA 1.254 56.776 55.803 -0.468 0.000 0.840 126 Q CB -0.025 28.376 28.738 -0.562 0.000 0.898 126 Q HN 0.183 nan 8.270 nan 0.000 0.430 127 A N 1.002 123.764 122.820 -0.096 0.000 1.930 127 A HA -0.075 4.256 4.320 0.018 0.000 0.217 127 A C 2.258 179.835 177.584 -0.012 0.000 1.175 127 A CA 1.474 53.497 52.037 -0.023 0.000 0.627 127 A CB -0.659 18.326 19.000 -0.025 0.000 0.815 127 A HN 0.383 nan 8.150 nan 0.000 0.443 128 A N -0.218 122.579 122.820 -0.038 0.000 1.898 128 A HA -0.007 4.324 4.320 0.018 0.000 0.216 128 A C 2.155 179.746 177.584 0.013 0.000 1.181 128 A CA 1.410 53.440 52.037 -0.011 0.000 0.620 128 A CB -0.603 18.383 19.000 -0.023 0.000 0.819 128 A HN 0.452 nan 8.150 nan 0.000 0.442 129 L N -0.988 120.218 121.223 -0.028 0.000 2.042 129 L HA -0.219 4.131 4.340 0.018 0.000 0.210 129 L C 2.879 179.793 176.870 0.072 0.000 1.076 129 L CA 1.674 56.502 54.840 -0.020 0.000 0.749 129 L CB -0.410 41.507 42.059 -0.237 0.000 0.893 129 L HN 0.344 nan 8.230 nan 0.000 0.432 130 R N -0.301 120.228 120.500 0.049 0.000 2.092 130 R HA -0.181 4.169 4.340 0.018 0.000 0.231 130 R C 2.322 178.721 176.300 0.166 0.000 1.119 130 R CA 1.236 57.459 56.100 0.204 0.000 0.970 130 R CB -0.202 30.200 30.300 0.171 0.000 0.864 130 R HN 0.272 nan 8.270 nan 0.000 0.440 131 K N 0.525 120.987 120.400 0.104 0.000 2.057 131 K HA -0.103 4.227 4.320 0.018 0.000 0.206 131 K C 1.428 178.085 176.600 0.094 0.000 1.050 131 K CA 1.405 57.742 56.287 0.082 0.000 0.935 131 K CB 0.096 32.628 32.500 0.052 0.000 0.715 131 K HN 0.035 nan 8.250 nan 0.000 0.439 132 N N 0.946 119.711 118.700 0.109 0.000 2.409 132 N HA -0.044 4.707 4.740 0.018 0.000 0.179 132 N C -0.332 175.265 175.510 0.145 0.000 1.032 132 N CA 0.713 53.831 53.050 0.113 0.000 0.898 132 N CB 0.218 38.771 38.487 0.111 0.000 0.971 132 N HN 0.215 nan 8.380 nan 0.000 0.441 133 N N 0.139 118.965 118.700 0.210 0.000 2.733 133 N HA 0.164 4.915 4.740 0.018 0.000 0.271 133 N C -2.323 173.301 175.510 0.190 0.000 1.720 133 N CA -0.783 52.396 53.050 0.216 0.000 0.803 133 N CB 1.967 40.667 38.487 0.355 0.000 1.208 133 N HN 0.124 nan 8.380 nan 0.000 0.498 134 P HA -0.062 nan 4.420 nan 0.000 0.233 134 P C 0.594 177.925 177.300 0.051 0.000 1.167 134 P CA 1.040 64.198 63.100 0.098 0.000 0.770 134 P CB 0.279 32.022 31.700 0.071 0.000 0.837 135 D N -1.024 119.393 120.400 0.028 0.000 2.350 135 D HA 0.015 4.666 4.640 0.018 0.000 0.213 135 D C 0.768 177.023 176.300 -0.076 0.000 1.031 135 D CA -0.049 53.945 54.000 -0.011 0.000 0.861 135 D CB -0.294 40.508 40.800 0.004 0.000 0.926 135 D HN 0.212 nan 8.370 nan 0.000 0.520 136 I N 0.703 121.188 120.570 -0.142 0.000 2.385 136 I HA 0.144 4.324 4.170 0.018 0.000 0.294 136 I C 0.440 176.286 176.117 -0.451 0.000 0.988 136 I CA -0.874 60.203 61.300 -0.372 0.000 1.265 136 I CB 1.765 39.375 38.000 -0.651 0.000 1.388 136 I HN -0.271 nan 8.210 nan 0.000 0.480 137 K N 6.719 126.825 120.400 -0.490 0.000 2.257 137 K HA 0.345 4.675 4.320 0.018 0.000 0.270 137 K C -0.739 175.481 176.600 -0.633 0.000 1.098 137 K CA -0.408 55.631 56.287 -0.413 0.000 0.943 137 K CB 0.382 32.696 32.500 -0.311 0.000 1.316 137 K HN 0.258 nan 8.250 nan 0.000 0.447 138 F N 0.000 119.687 119.950 -0.438 0.000 2.286 138 F HA 0.000 4.538 4.527 0.018 0.000 0.279 138 F CA 0.000 57.669 58.000 -0.551 0.000 1.383 138 F CB 0.000 38.104 39.000 -1.494 0.000 1.145 138 F HN 0.000 nan 8.300 nan 0.000 0.574