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 2x9u_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.201 176.300 -0.164 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.099 0.000 1.302 2 K N 1.322 121.545 120.400 -0.295 0.000 3.098 2 K HA 0.247 4.567 4.320 0.000 0.000 0.204 2 K C -1.321 174.639 176.600 -1.066 0.000 1.210 2 K CA -0.200 55.767 56.287 -0.533 0.000 0.899 2 K CB 1.305 33.538 32.500 -0.444 0.000 1.176 2 K HN 0.604 nan 8.250 nan 0.000 0.585 3 T N 2.352 116.553 114.554 -0.588 0.000 4.309 3 T HA 0.021 4.371 4.350 0.000 0.000 0.242 3 T C 0.022 174.547 174.700 -0.292 0.000 1.142 3 T CA -0.320 61.512 62.100 -0.446 0.000 1.042 3 T CB -0.767 67.997 68.868 -0.173 0.000 1.366 3 T HN 0.258 nan 8.240 nan 0.000 0.942 4 Y N 0.126 120.417 120.300 -0.016 0.000 2.883 4 Y HA 0.206 4.756 4.550 0.000 0.000 0.338 4 Y C 0.611 176.497 175.900 -0.022 0.000 1.099 4 Y CA -1.277 56.815 58.100 -0.014 0.000 1.976 4 Y CB -1.711 36.745 38.460 -0.007 0.000 2.062 4 Y HN 0.173 nan 8.280 nan 0.000 0.394 5 V N 5.976 125.960 119.914 0.116 0.000 2.368 5 V HA 0.322 4.443 4.120 0.000 0.000 0.266 5 V C -1.674 174.446 176.094 0.043 0.000 1.045 5 V CA -2.290 60.050 62.300 0.066 0.000 0.899 5 V CB 0.672 32.505 31.823 0.017 0.000 1.006 5 V HN 0.535 nan 8.190 nan 0.000 0.470 6 P HA 0.257 nan 4.420 nan 0.000 0.276 6 P C -0.498 176.811 177.300 0.014 0.000 1.235 6 P CA -0.268 62.846 63.100 0.024 0.000 0.772 6 P CB 0.857 32.568 31.700 0.018 0.000 0.871 7 K N 1.406 121.816 120.400 0.017 0.000 2.136 7 K HA 0.113 4.433 4.320 0.000 0.000 0.237 7 K C 0.642 177.253 176.600 0.019 0.000 1.048 7 K CA -0.588 55.708 56.287 0.015 0.000 0.880 7 K CB 0.164 32.674 32.500 0.016 0.000 1.105 7 K HN 0.434 nan 8.250 nan 0.000 0.507 8 Q N 1.260 121.073 119.800 0.022 0.000 2.275 8 Q HA -0.027 4.313 4.340 0.000 0.000 0.293 8 Q C -0.043 175.981 176.000 0.040 0.000 1.129 8 Q CA -0.148 55.674 55.803 0.031 0.000 0.971 8 Q CB -0.133 28.626 28.738 0.034 0.000 1.098 8 Q HN 0.227 nan 8.270 nan 0.000 0.386 9 V N 2.133 122.074 119.914 0.046 0.000 3.681 9 V HA -0.053 4.067 4.120 0.000 0.000 0.298 9 V C 0.411 176.550 176.094 0.075 0.000 1.097 9 V CA 0.127 62.461 62.300 0.056 0.000 1.125 9 V CB 0.831 32.690 31.823 0.061 0.000 1.140 9 V HN 0.711 nan 8.190 nan 0.000 0.476 10 E N 2.321 122.572 120.200 0.085 0.000 2.267 10 E HA 0.367 4.717 4.350 0.000 0.000 0.248 10 E C -2.477 174.211 176.600 0.146 0.000 0.899 10 E CA -2.340 54.122 56.400 0.103 0.000 0.764 10 E CB 0.736 30.484 29.700 0.080 0.000 1.227 10 E HN 0.505 nan 8.360 nan 0.000 0.421 11 P HA -0.137 nan 4.420 nan 0.000 0.255 11 P C -0.547 176.930 177.300 0.295 0.000 1.141 11 P CA 0.271 63.545 63.100 0.291 0.000 0.767 11 P CB 0.301 32.219 31.700 0.363 0.000 0.726 12 R N 3.306 123.950 120.500 0.240 0.000 2.297 12 R HA 0.349 4.689 4.340 0.000 0.000 0.308 12 R C -0.966 175.459 176.300 0.208 0.000 1.029 12 R CA -0.336 55.901 56.100 0.229 0.000 0.929 12 R CB 0.453 30.855 30.300 0.170 0.000 1.046 12 R HN 0.389 nan 8.270 nan 0.000 0.461 13 W N 4.463 125.808 121.300 0.075 0.000 2.376 13 W HA 0.413 5.073 4.660 0.000 0.000 0.312 13 W C -0.852 175.686 176.519 0.031 0.000 1.060 13 W CA -0.397 56.981 57.345 0.055 0.000 1.221 13 W CB 1.662 31.107 29.460 -0.024 0.000 1.281 13 W HN 0.178 nan 8.180 nan 0.000 0.456 14 V N 5.721 125.717 119.914 0.137 0.000 2.581 14 V HA 0.444 4.564 4.120 0.000 0.000 0.303 14 V C -0.497 175.622 176.094 0.042 0.000 1.041 14 V CA -1.208 61.136 62.300 0.072 0.000 0.907 14 V CB 1.779 33.605 31.823 0.005 0.000 0.994 14 V HN 0.306 nan 8.190 nan 0.000 0.442 15 L N 6.210 127.456 121.223 0.037 0.000 2.329 15 L HA 0.739 5.079 4.340 0.000 0.000 0.279 15 L C -0.926 175.954 176.870 0.017 0.000 1.014 15 L CA -0.417 54.429 54.840 0.011 0.000 0.814 15 L CB 1.365 43.446 42.059 0.036 0.000 1.257 15 L HN 0.799 nan 8.230 nan 0.000 0.424 16 I N 4.043 124.622 120.570 0.015 0.000 2.710 16 I HA 0.305 4.475 4.170 0.000 0.000 0.290 16 I C -1.839 174.297 176.117 0.031 0.000 1.318 16 I CA -0.200 61.110 61.300 0.016 0.000 1.045 16 I CB 2.234 40.229 38.000 -0.008 0.000 1.307 16 I HN 0.652 nan 8.210 nan 0.000 0.424 17 D N 6.233 126.654 120.400 0.035 0.000 2.772 17 D HA 0.380 5.020 4.640 0.000 0.000 0.326 17 D C -0.039 176.280 176.300 0.032 0.000 1.207 17 D CA -0.132 53.894 54.000 0.043 0.000 0.777 17 D CB 1.212 42.046 40.800 0.057 0.000 1.169 17 D HN 0.550 nan 8.370 nan 0.000 0.506 18 A N 2.286 125.119 122.820 0.022 0.000 2.958 18 A HA 0.153 4.473 4.320 0.000 0.000 0.247 18 A C 1.667 179.264 177.584 0.022 0.000 1.679 18 A CA 0.110 52.158 52.037 0.018 0.000 1.345 18 A CB -0.705 18.301 19.000 0.010 0.000 1.013 18 A HN 0.601 nan 8.150 nan 0.000 0.641 19 E N 0.248 120.465 120.200 0.029 0.000 2.082 19 E HA -0.243 4.107 4.350 0.000 0.000 0.215 19 E C 1.455 178.071 176.600 0.026 0.000 1.048 19 E CA 1.671 58.089 56.400 0.031 0.000 0.869 19 E CB -0.705 29.016 29.700 0.034 0.000 0.773 19 E HN 0.409 nan 8.360 nan 0.000 0.466 20 G N 1.258 110.071 108.800 0.022 0.000 3.155 20 G HA2 -0.079 3.881 3.960 0.000 0.000 0.213 20 G HA3 -0.079 3.881 3.960 0.000 0.000 0.213 20 G C 0.176 175.086 174.900 0.016 0.000 1.196 20 G CA -0.257 44.855 45.100 0.019 0.000 0.846 20 G HN 0.177 nan 8.290 nan 0.000 0.516 21 K N 0.278 120.688 120.400 0.017 0.000 2.098 21 K HA 0.319 4.639 4.320 0.000 0.000 0.261 21 K C -0.164 176.445 176.600 0.016 0.000 0.987 21 K CA -0.512 55.783 56.287 0.013 0.000 0.916 21 K CB 0.675 33.181 32.500 0.011 0.000 1.039 21 K HN -0.043 nan 8.250 nan 0.000 0.455 22 T N 4.194 118.755 114.554 0.013 0.000 2.761 22 T HA 0.020 4.370 4.350 0.000 0.000 0.287 22 T C 0.113 174.824 174.700 0.018 0.000 0.931 22 T CA -0.223 61.886 62.100 0.014 0.000 1.164 22 T CB -0.229 68.644 68.868 0.009 0.000 0.876 22 T HN 0.421 nan 8.240 nan 0.000 0.534 23 L N 4.145 125.384 121.223 0.027 0.000 2.554 23 L HA 0.352 4.692 4.340 0.000 0.000 0.293 23 L C 1.324 178.214 176.870 0.033 0.000 1.252 23 L CA 1.973 56.835 54.840 0.037 0.000 0.862 23 L CB -0.416 41.675 42.059 0.054 0.000 1.113 23 L HN 0.832 nan 8.230 nan 0.000 0.510 24 G N 3.493 112.314 108.800 0.035 0.000 3.757 24 G HA2 -0.343 3.617 3.960 0.000 0.000 0.215 24 G HA3 -0.343 3.617 3.960 0.000 0.000 0.215 24 G C 1.287 176.193 174.900 0.011 0.000 1.411 24 G CA 0.386 45.503 45.100 0.028 0.000 0.896 24 G HN 0.713 nan 8.290 nan 0.000 0.581 25 R N 0.408 120.911 120.500 0.006 0.000 2.193 25 R HA 0.130 4.470 4.340 0.000 0.000 0.229 25 R C 2.557 178.852 176.300 -0.009 0.000 1.110 25 R CA 1.523 57.621 56.100 -0.003 0.000 0.988 25 R CB -0.204 30.094 30.300 -0.003 0.000 0.871 25 R HN 0.546 nan 8.270 nan 0.000 0.458 26 L N 0.059 121.280 121.223 -0.003 0.000 2.145 26 L HA 0.212 4.552 4.340 0.000 0.000 0.201 26 L C 2.251 179.112 176.870 -0.014 0.000 1.075 26 L CA 1.477 56.312 54.840 -0.009 0.000 0.773 26 L CB -0.624 41.435 42.059 -0.001 0.000 0.936 26 L HN 0.004 nan 8.230 nan 0.000 0.451 27 A N -0.667 122.153 122.820 -0.000 0.000 1.927 27 A HA -0.275 4.045 4.320 0.000 0.000 0.220 27 A C 2.291 179.866 177.584 -0.016 0.000 1.185 27 A CA 2.620 54.658 52.037 0.003 0.000 0.639 27 A CB -1.489 17.528 19.000 0.028 0.000 0.820 27 A HN 0.536 nan 8.150 nan 0.000 0.451 28 T N -0.272 114.271 114.554 -0.018 0.000 2.624 28 T HA -0.209 4.141 4.350 0.000 0.000 0.268 28 T C 1.936 176.602 174.700 -0.056 0.000 1.041 28 T CA 2.071 64.150 62.100 -0.033 0.000 1.159 28 T CB -0.278 68.571 68.868 -0.031 0.000 0.863 28 T HN 0.628 nan 8.240 nan 0.000 0.434 29 K N 0.389 120.754 120.400 -0.059 0.000 2.057 29 K HA 0.016 4.336 4.320 0.000 0.000 0.207 29 K C 2.201 178.737 176.600 -0.107 0.000 1.049 29 K CA 1.213 57.449 56.287 -0.084 0.000 0.931 29 K CB -0.313 32.143 32.500 -0.073 0.000 0.714 29 K HN 0.391 nan 8.250 nan 0.000 0.440 30 I N 0.977 121.496 120.570 -0.085 0.000 2.454 30 I HA -0.251 3.919 4.170 0.000 0.000 0.254 30 I C 2.459 178.513 176.117 -0.105 0.000 1.156 30 I CA 0.849 62.090 61.300 -0.098 0.000 1.433 30 I CB -0.430 37.525 38.000 -0.074 0.000 1.082 30 I HN 0.153 nan 8.210 nan 0.000 0.432 31 A N 0.687 123.457 122.820 -0.083 0.000 1.874 31 A HA -0.132 4.188 4.320 0.000 0.000 0.214 31 A C 2.369 179.887 177.584 -0.109 0.000 1.189 31 A CA 1.985 53.977 52.037 -0.076 0.000 0.615 31 A CB -0.998 17.970 19.000 -0.053 0.000 0.830 31 A HN 0.324 nan 8.150 nan 0.000 0.443 32 T N 0.134 114.611 114.554 -0.129 0.000 2.881 32 T HA -0.088 4.262 4.350 0.000 0.000 0.270 32 T C 1.653 176.238 174.700 -0.192 0.000 1.068 32 T CA 1.385 63.386 62.100 -0.165 0.000 1.131 32 T CB -0.202 68.572 68.868 -0.157 0.000 0.871 32 T HN 0.189 nan 8.240 nan 0.000 0.479 33 L N 0.199 121.287 121.223 -0.225 0.000 2.209 33 L HA 0.200 4.540 4.340 0.000 0.000 0.207 33 L C 1.910 178.674 176.870 -0.177 0.000 1.094 33 L CA 0.968 55.608 54.840 -0.334 0.000 0.790 33 L CB -0.556 41.316 42.059 -0.312 0.000 0.932 33 L HN 0.154 nan 8.230 nan 0.000 0.447 34 L N -0.538 120.598 121.223 -0.145 0.000 2.093 34 L HA -0.061 4.279 4.340 0.000 0.000 0.208 34 L C 1.184 178.017 176.870 -0.061 0.000 1.085 34 L CA 1.172 55.934 54.840 -0.129 0.000 0.755 34 L CB -0.664 41.320 42.059 -0.126 0.000 0.904 34 L HN 0.167 nan 8.230 nan 0.000 0.435 35 R N -0.593 119.883 120.500 -0.041 0.000 2.357 35 R HA 0.369 4.709 4.340 0.000 0.000 0.296 35 R C 0.627 176.970 176.300 0.071 0.000 1.052 35 R CA 0.109 56.234 56.100 0.042 0.000 0.988 35 R CB 0.227 30.465 30.300 -0.102 0.000 1.025 35 R HN 0.167 nan 8.270 nan 0.000 0.469 36 G N 2.275 111.246 108.800 0.285 0.000 2.909 36 G HA2 -0.088 3.872 3.960 0.000 0.000 0.269 36 G HA3 -0.088 3.872 3.960 0.000 0.000 0.269 36 G C 0.645 175.640 174.900 0.158 0.000 0.726 36 G CA 0.023 45.286 45.100 0.271 0.000 2.082 36 G HN 0.460 nan 8.290 nan 0.000 0.588 37 K N 0.429 120.807 120.400 -0.037 0.000 2.323 37 K HA 0.016 4.337 4.320 0.000 0.000 0.197 37 K C 1.994 178.553 176.600 -0.067 0.000 1.043 37 K CA 0.474 56.564 56.287 -0.329 0.000 0.997 37 K CB 0.177 32.419 32.500 -0.431 0.000 0.807 37 K HN 0.622 nan 8.250 nan 0.000 0.497 38 H N -1.510 117.484 119.070 -0.127 0.000 2.539 38 H HA 0.258 4.814 4.556 0.000 0.000 0.269 38 H C -0.297 175.016 175.328 -0.025 0.000 0.980 38 H CA -0.165 55.838 56.048 -0.076 0.000 1.152 38 H CB -0.136 29.590 29.762 -0.059 0.000 1.407 38 H HN -0.135 nan 8.280 nan 0.000 0.564 39 R N 2.700 123.000 120.500 -0.334 0.000 2.297 39 R HA 0.168 4.508 4.340 0.000 0.000 0.308 39 R C -1.499 174.776 176.300 -0.042 0.000 1.029 39 R CA -1.679 54.284 56.100 -0.227 0.000 0.929 39 R CB 0.927 31.104 30.300 -0.205 0.000 1.046 39 R HN 0.118 nan 8.270 nan 0.000 0.461 40 P HA -0.142 nan 4.420 nan 0.000 0.228 40 P C -0.318 176.998 177.300 0.026 0.000 1.151 40 P CA 1.108 64.209 63.100 0.002 0.000 0.770 40 P CB 0.196 31.890 31.700 -0.010 0.000 0.786 41 D N -1.690 118.734 120.400 0.039 0.000 2.895 41 D HA -0.041 4.599 4.640 0.000 0.000 0.258 41 D C 0.077 176.435 176.300 0.097 0.000 1.311 41 D CA -1.138 52.888 54.000 0.043 0.000 0.843 41 D CB -1.206 39.609 40.800 0.026 0.000 1.055 41 D HN 0.284 nan 8.370 nan 0.000 0.486 42 W N 2.152 123.414 121.300 -0.064 0.000 2.343 42 W HA 0.172 4.832 4.660 0.000 0.000 0.337 42 W C -1.217 175.280 176.519 -0.036 0.000 1.320 42 W CA 0.266 57.582 57.345 -0.048 0.000 1.290 42 W CB 0.645 30.077 29.460 -0.046 0.000 1.206 42 W HN -0.029 nan 8.180 nan 0.000 0.565 43 T N 7.269 121.368 114.554 -0.759 0.000 2.985 43 T HA 0.142 4.492 4.350 0.000 0.000 0.315 43 T C -1.329 172.573 174.700 -1.330 0.000 1.001 43 T CA -1.118 60.473 62.100 -0.848 0.000 1.016 43 T CB 1.658 70.308 68.868 -0.363 0.000 0.993 43 T HN 0.324 nan 8.240 nan 0.000 0.454 44 P HA -0.148 nan 4.420 nan 0.000 0.221 44 P C 0.624 177.682 177.300 -0.403 0.000 1.145 44 P CA 1.106 63.609 63.100 -0.995 0.000 0.795 44 P CB 0.057 31.489 31.700 -0.447 0.000 0.775 45 N N -1.458 117.044 118.700 -0.329 0.000 2.203 45 N HA 0.091 4.831 4.740 0.000 0.000 0.207 45 N C 1.184 176.618 175.510 -0.128 0.000 1.130 45 N CA -0.375 52.576 53.050 -0.166 0.000 0.861 45 N CB 0.426 38.839 38.487 -0.123 0.000 1.005 45 N HN -0.096 nan 8.380 nan 0.000 0.507 46 V N -0.020 119.800 119.914 -0.157 0.000 3.359 46 V HA 0.498 4.618 4.120 0.000 0.000 0.245 46 V C 0.153 176.220 176.094 -0.045 0.000 1.247 46 V CA 0.787 63.034 62.300 -0.088 0.000 1.145 46 V CB 0.082 31.852 31.823 -0.088 0.000 0.906 46 V HN 0.391 nan 8.190 nan 0.000 0.464 47 A N 1.446 124.247 122.820 -0.031 0.000 2.798 47 A HA -0.048 4.272 4.320 0.000 0.000 0.267 47 A C -0.181 177.414 177.584 0.018 0.000 1.338 47 A CA 0.834 52.876 52.037 0.009 0.000 0.722 47 A CB -2.096 16.896 19.000 -0.014 0.000 1.112 47 A HN 1.351 nan 8.150 nan 0.000 0.368 48 M N -0.166 119.470 119.600 0.060 0.000 3.189 48 M HA 0.601 5.081 4.480 0.000 0.000 0.365 48 M C 0.408 176.763 176.300 0.092 0.000 1.447 48 M CA -0.144 55.196 55.300 0.066 0.000 0.739 48 M CB 0.076 32.712 32.600 0.060 0.000 1.411 48 M HN 1.398 nan 8.290 nan 0.000 0.494 49 G N -0.664 108.170 108.800 0.057 0.000 2.557 49 G HA2 0.634 4.594 3.960 0.000 0.000 0.302 49 G HA3 0.634 4.594 3.960 0.000 0.000 0.302 49 G C -0.912 173.994 174.900 0.010 0.000 1.311 49 G CA -0.635 44.511 45.100 0.076 0.000 1.030 49 G HN 0.378 nan 8.290 nan 0.000 0.509 50 D N -0.771 119.640 120.400 0.019 0.000 2.354 50 D HA 0.279 4.919 4.640 0.000 0.000 0.247 50 D C -0.774 175.375 176.300 -0.252 0.000 1.138 50 D CA 0.202 54.182 54.000 -0.034 0.000 0.958 50 D CB 1.287 42.086 40.800 -0.001 0.000 1.144 50 D HN 0.018 nan 8.370 nan 0.000 0.458 51 F N 0.580 120.222 119.950 -0.514 0.000 2.404 51 F HA 0.186 4.713 4.527 0.000 0.000 0.358 51 F C 0.323 175.758 175.800 -0.609 0.000 1.120 51 F CA -0.540 56.967 58.000 -0.822 0.000 1.144 51 F CB 1.008 38.854 39.000 -1.924 0.000 1.133 51 F HN -0.140 nan 8.300 nan 0.000 0.495 52 V N 5.563 125.287 119.914 -0.317 0.000 2.350 52 V HA 0.309 4.429 4.120 0.000 0.000 0.276 52 V C -0.308 175.684 176.094 -0.169 0.000 1.028 52 V CA -0.763 61.415 62.300 -0.202 0.000 0.860 52 V CB 1.463 33.180 31.823 -0.177 0.000 0.990 52 V HN 0.384 nan 8.190 nan 0.000 0.453 53 V N 6.545 126.401 119.914 -0.096 0.000 2.318 53 V HA 0.342 4.462 4.120 0.000 0.000 0.271 53 V C -0.009 176.079 176.094 -0.010 0.000 1.030 53 V CA -0.427 61.844 62.300 -0.048 0.000 0.844 53 V CB 1.541 33.314 31.823 -0.084 0.000 1.015 53 V HN 0.610 nan 8.190 nan 0.000 0.460 54 V N 6.222 126.152 119.914 0.026 0.000 2.394 54 V HA 0.487 4.607 4.120 0.000 0.000 0.282 54 V C 0.136 176.316 176.094 0.144 0.000 1.031 54 V CA -0.401 61.930 62.300 0.050 0.000 0.881 54 V CB 1.802 33.633 31.823 0.014 0.000 0.982 54 V HN 0.593 nan 8.190 nan 0.000 0.451 55 V N 4.709 124.709 119.914 0.145 0.000 3.093 55 V HA 0.526 4.646 4.120 0.000 0.000 0.320 55 V C 0.724 176.899 176.094 0.136 0.000 1.093 55 V CA -0.490 61.928 62.300 0.197 0.000 1.016 55 V CB 1.474 33.421 31.823 0.207 0.000 1.096 55 V HN 1.078 nan 8.190 nan 0.000 0.452 56 N N 1.480 120.261 118.700 0.135 0.000 2.714 56 N HA -0.179 4.561 4.740 0.000 0.000 0.253 56 N C 0.327 175.885 175.510 0.079 0.000 1.024 56 N CA 0.328 53.434 53.050 0.094 0.000 0.726 56 N CB -0.543 37.987 38.487 0.072 0.000 0.908 56 N HN 1.099 nan 8.380 nan 0.000 0.542 57 A N 1.271 124.145 122.820 0.089 0.000 2.180 57 A HA 0.163 4.483 4.320 0.000 0.000 0.287 57 A C 1.035 178.649 177.584 0.051 0.000 1.417 57 A CA 0.851 52.926 52.037 0.062 0.000 0.858 57 A CB -0.083 18.950 19.000 0.054 0.000 1.208 57 A HN 0.782 nan 8.150 nan 0.000 0.522 58 D N -2.427 117.997 120.400 0.041 0.000 3.229 58 D HA -0.343 4.297 4.640 0.000 0.000 0.210 58 D C 0.098 176.420 176.300 0.036 0.000 1.549 58 D CA 1.409 55.431 54.000 0.035 0.000 1.062 58 D CB -0.854 39.965 40.800 0.033 0.000 0.665 58 D HN 0.705 nan 8.370 nan 0.000 0.766 59 K N -1.146 119.273 120.400 0.032 0.000 3.451 59 K HA -0.250 4.070 4.320 0.000 0.000 0.306 59 K C 0.877 177.494 176.600 0.029 0.000 1.215 59 K CA 1.860 58.164 56.287 0.029 0.000 1.003 59 K CB -2.257 30.262 32.500 0.032 0.000 1.303 59 K HN 0.689 nan 8.250 nan 0.000 0.412 60 I N 0.261 120.850 120.570 0.032 0.000 2.813 60 I HA 0.122 4.292 4.170 0.000 0.000 0.287 60 I C 0.841 176.975 176.117 0.030 0.000 1.196 60 I CA -0.443 60.875 61.300 0.031 0.000 1.421 60 I CB 0.300 38.322 38.000 0.037 0.000 1.365 60 I HN -0.179 nan 8.210 nan 0.000 0.591 61 R N 3.528 124.043 120.500 0.026 0.000 2.577 61 R HA 0.741 5.081 4.340 0.000 0.000 0.269 61 R C -0.893 175.422 176.300 0.026 0.000 1.084 61 R CA -0.843 55.271 56.100 0.023 0.000 1.163 61 R CB 1.308 31.618 30.300 0.017 0.000 1.100 61 R HN 0.604 nan 8.270 nan 0.000 0.547 62 V N 1.236 121.163 119.914 0.022 0.000 2.752 62 V HA 0.352 4.472 4.120 0.000 0.000 0.302 62 V C -0.512 175.590 176.094 0.014 0.000 1.133 62 V CA -0.408 61.905 62.300 0.022 0.000 0.919 62 V CB 2.025 33.866 31.823 0.030 0.000 1.026 62 V HN 1.006 nan 8.190 nan 0.000 0.429 63 T N 3.494 118.053 114.554 0.009 0.000 2.754 63 T HA 0.710 5.060 4.350 0.000 0.000 0.286 63 T C 0.955 175.656 174.700 0.002 0.000 0.997 63 T CA 0.579 62.682 62.100 0.005 0.000 0.982 63 T CB 1.147 70.016 68.868 0.002 0.000 1.027 63 T HN 2.393 nan 8.240 nan 0.000 0.529 64 G N 0.911 109.711 108.800 0.000 0.000 2.581 64 G HA2 -0.272 3.688 3.960 0.000 0.000 0.289 64 G HA3 -0.272 3.688 3.960 0.000 0.000 0.289 64 G C 0.060 174.959 174.900 -0.001 0.000 1.303 64 G CA 0.257 45.356 45.100 -0.002 0.000 0.931 64 G HN 0.941 nan 8.290 nan 0.000 0.555 65 K N 0.378 120.776 120.400 -0.004 0.000 2.862 65 K HA 0.146 4.466 4.320 0.000 0.000 0.229 65 K C 1.841 178.438 176.600 -0.005 0.000 1.107 65 K CA 0.168 56.454 56.287 -0.003 0.000 1.222 65 K CB 0.227 32.725 32.500 -0.004 0.000 1.067 65 K HN 0.451 nan 8.250 nan 0.000 0.464 66 K N 0.612 121.009 120.400 -0.005 0.000 2.097 66 K HA -0.034 4.286 4.320 0.000 0.000 0.206 66 K C 0.773 177.376 176.600 0.005 0.000 1.049 66 K CA 0.756 57.037 56.287 -0.010 0.000 0.933 66 K CB -0.030 32.465 32.500 -0.009 0.000 0.717 66 K HN 0.194 nan 8.250 nan 0.000 0.442 67 L N 1.461 122.694 121.223 0.016 0.000 2.456 67 L HA -0.047 4.293 4.340 0.000 0.000 0.272 67 L C 0.729 177.609 176.870 0.017 0.000 1.189 67 L CA 0.406 55.262 54.840 0.027 0.000 0.846 67 L CB 0.446 42.519 42.059 0.024 0.000 1.111 67 L HN 0.415 nan 8.230 nan 0.000 0.475 68 E N 0.296 120.509 120.200 0.021 0.000 4.851 68 E HA -0.314 4.036 4.350 0.000 0.000 0.191 68 E C 1.236 177.839 176.600 0.004 0.000 0.953 68 E CA 1.785 58.193 56.400 0.013 0.000 2.275 68 E CB -0.588 29.117 29.700 0.009 0.000 1.723 68 E HN 0.817 nan 8.360 nan 0.000 0.514 69 Q N 0.469 120.266 119.800 -0.005 0.000 2.423 69 Q HA 0.157 4.497 4.340 0.000 0.000 0.231 69 Q C 0.719 176.692 176.000 -0.044 0.000 0.894 69 Q CA -0.006 55.785 55.803 -0.020 0.000 0.938 69 Q CB 0.578 29.304 28.738 -0.021 0.000 1.079 69 Q HN -0.004 nan 8.270 nan 0.000 0.552 70 K N 2.065 122.428 120.400 -0.061 0.000 2.383 70 K HA 0.104 4.424 4.320 0.000 0.000 0.286 70 K C -0.829 175.670 176.600 -0.169 0.000 1.051 70 K CA 0.133 56.334 56.287 -0.142 0.000 0.974 70 K CB 0.358 32.756 32.500 -0.170 0.000 0.968 70 K HN 0.041 nan 8.250 nan 0.000 0.475 71 I N 5.790 126.237 120.570 -0.205 0.000 2.354 71 I HA 0.178 4.348 4.170 0.000 0.000 0.292 71 I C -0.404 175.562 176.117 -0.251 0.000 0.989 71 I CA -0.823 60.393 61.300 -0.141 0.000 1.188 71 I CB 0.875 38.839 38.000 -0.059 0.000 1.342 71 I HN 0.570 nan 8.210 nan 0.000 0.457 72 Y N 3.685 123.944 120.300 -0.069 0.000 2.376 72 Y HA 0.414 4.964 4.550 0.000 0.000 0.325 72 Y C 0.724 176.603 175.900 -0.034 0.000 1.199 72 Y CA -0.163 57.875 58.100 -0.104 0.000 1.206 72 Y CB 1.728 40.089 38.460 -0.166 0.000 1.229 72 Y HN 0.418 nan 8.280 nan 0.000 0.480 73 T N 3.584 118.229 114.554 0.151 0.000 2.893 73 T HA 0.579 4.929 4.350 0.000 0.000 0.293 73 T C -0.795 173.987 174.700 0.136 0.000 1.027 73 T CA -1.036 61.136 62.100 0.120 0.000 0.988 73 T CB 1.258 70.178 68.868 0.086 0.000 1.043 73 T HN 0.439 nan 8.240 nan 0.000 0.461 74 R N 1.465 122.040 120.500 0.125 0.000 2.574 74 R HA 0.376 4.716 4.340 0.000 0.000 0.288 74 R C -1.861 174.537 176.300 0.164 0.000 1.004 74 R CA -0.878 55.295 56.100 0.122 0.000 0.895 74 R CB 2.131 32.474 30.300 0.072 0.000 1.191 74 R HN 0.645 nan 8.270 nan 0.000 0.444 75 Y N 2.883 123.209 120.300 0.043 0.000 2.464 75 Y HA 0.237 4.787 4.550 0.000 0.000 0.326 75 Y C -0.277 175.659 175.900 0.060 0.000 0.969 75 Y CA -0.966 57.162 58.100 0.047 0.000 1.270 75 Y CB 0.956 39.440 38.460 0.039 0.000 1.103 75 Y HN 0.618 nan 8.280 nan 0.000 0.491 76 S N 2.457 117.933 115.700 -0.373 0.000 2.576 76 S HA 0.255 4.725 4.470 0.000 0.000 0.276 76 S C 1.368 175.546 174.600 -0.704 0.000 1.339 76 S CA -0.200 57.805 58.200 -0.325 0.000 1.039 76 S CB 1.406 64.528 63.200 -0.130 0.000 0.902 76 S HN 1.038 nan 8.310 nan 0.000 0.516 77 G N 0.831 109.391 108.800 -0.400 0.000 2.615 77 G HA2 0.022 3.982 3.960 0.000 0.000 0.213 77 G HA3 0.022 3.982 3.960 0.000 0.000 0.213 77 G C -0.122 174.625 174.900 -0.255 0.000 1.135 77 G CA 0.391 45.221 45.100 -0.450 0.000 0.772 77 G HN 0.679 nan 8.290 nan 0.000 0.542 78 Y N -0.033 120.117 120.300 -0.249 0.000 2.374 78 Y HA 0.410 4.960 4.550 0.000 0.000 0.322 78 Y C -1.867 174.054 175.900 0.035 0.000 1.275 78 Y CA -2.943 55.117 58.100 -0.068 0.000 1.307 78 Y CB 0.360 38.785 38.460 -0.058 0.000 1.282 78 Y HN -0.150 nan 8.280 nan 0.000 0.509 79 P HA 0.116 nan 4.420 nan 0.000 0.263 79 P C 0.219 177.618 177.300 0.166 0.000 1.195 79 P CA 1.095 64.298 63.100 0.172 0.000 0.762 79 P CB 0.329 32.099 31.700 0.118 0.000 0.799 80 G N 3.087 111.985 108.800 0.164 0.000 2.273 80 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 80 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 80 G C 0.807 175.791 174.900 0.140 0.000 1.047 80 G CA 0.024 45.202 45.100 0.130 0.000 0.869 80 G HN 0.807 nan 8.290 nan 0.000 0.502 81 G N -0.951 107.976 108.800 0.212 0.000 3.448 81 G HA2 0.448 4.408 3.960 0.000 0.000 0.261 81 G HA3 0.448 4.408 3.960 0.000 0.000 0.261 81 G C 0.357 175.381 174.900 0.206 0.000 1.173 81 G CA -0.094 45.089 45.100 0.137 0.000 0.835 81 G HN 0.770 nan 8.290 nan 0.000 0.534 82 L N 1.342 122.706 121.223 0.235 0.000 2.283 82 L HA 0.436 4.776 4.340 0.000 0.000 0.287 82 L C -0.259 176.681 176.870 0.117 0.000 1.073 82 L CA -0.518 54.446 54.840 0.206 0.000 0.822 82 L CB 0.640 42.786 42.059 0.144 0.000 1.186 82 L HN -0.187 nan 8.230 nan 0.000 0.436 83 K N 5.317 125.780 120.400 0.106 0.000 2.156 83 K HA 0.399 4.719 4.320 0.000 0.000 0.271 83 K C -0.794 175.850 176.600 0.073 0.000 0.995 83 K CA -0.483 55.848 56.287 0.073 0.000 0.890 83 K CB 1.518 34.054 32.500 0.060 0.000 1.073 83 K HN 0.508 nan 8.250 nan 0.000 0.454 84 K N 3.857 124.293 120.400 0.060 0.000 2.507 84 K HA 0.459 4.779 4.320 0.000 0.000 0.253 84 K C -0.424 176.213 176.600 0.061 0.000 0.969 84 K CA -0.340 55.981 56.287 0.058 0.000 0.908 84 K CB 1.043 33.567 32.500 0.040 0.000 1.127 84 K HN 0.435 nan 8.250 nan 0.000 0.437 85 I N 4.378 125.000 120.570 0.088 0.000 2.474 85 I HA 0.454 4.624 4.170 0.000 0.000 0.294 85 I C -2.352 173.850 176.117 0.142 0.000 1.005 85 I CA -2.374 58.983 61.300 0.095 0.000 1.113 85 I CB 2.093 40.146 38.000 0.089 0.000 1.289 85 I HN 0.355 nan 8.210 nan 0.000 0.436 86 P HA 0.304 nan 4.420 nan 0.000 0.289 86 P C 0.780 178.177 177.300 0.162 0.000 1.293 86 P CA -0.697 62.477 63.100 0.124 0.000 0.897 86 P CB 2.286 34.022 31.700 0.060 0.000 1.166 87 L N 0.794 122.137 121.223 0.199 0.000 2.011 87 L HA -0.303 4.037 4.340 0.000 0.000 0.225 87 L C 2.495 179.420 176.870 0.091 0.000 1.084 87 L CA 2.090 57.047 54.840 0.195 0.000 0.791 87 L CB -0.582 41.568 42.059 0.152 0.000 0.898 87 L HN 0.505 nan 8.230 nan 0.000 0.440 88 E N -0.418 119.821 120.200 0.064 0.000 2.068 88 E HA -0.299 4.051 4.350 0.000 0.000 0.207 88 E C 2.106 178.722 176.600 0.026 0.000 1.032 88 E CA 1.584 58.006 56.400 0.037 0.000 0.839 88 E CB -0.248 29.470 29.700 0.029 0.000 0.758 88 E HN 0.465 nan 8.360 nan 0.000 0.457 89 K N 0.382 120.800 120.400 0.030 0.000 2.009 89 K HA -0.128 4.192 4.320 0.000 0.000 0.210 89 K C 2.171 178.774 176.600 0.005 0.000 1.049 89 K CA 1.159 57.456 56.287 0.017 0.000 0.929 89 K CB -0.483 32.035 32.500 0.031 0.000 0.714 89 K HN 0.185 nan 8.250 nan 0.000 0.440 90 M N 0.790 120.391 119.600 0.003 0.000 2.073 90 M HA -0.157 4.323 4.480 0.000 0.000 0.258 90 M C 2.481 178.771 176.300 -0.017 0.000 1.070 90 M CA 1.521 56.802 55.300 -0.032 0.000 1.103 90 M CB -1.029 31.470 32.600 -0.168 0.000 1.321 90 M HN 0.099 nan 8.290 nan 0.000 0.405 91 L N -0.471 120.747 121.223 -0.007 0.000 2.046 91 L HA -0.175 4.165 4.340 0.000 0.000 0.208 91 L C 2.603 179.467 176.870 -0.009 0.000 1.077 91 L CA 1.208 56.049 54.840 0.001 0.000 0.747 91 L CB -0.838 41.231 42.059 0.015 0.000 0.896 91 L HN 0.293 nan 8.230 nan 0.000 0.432 92 A N -1.764 121.048 122.820 -0.014 0.000 2.070 92 A HA -0.108 4.212 4.320 0.000 0.000 0.220 92 A C 1.218 178.762 177.584 -0.066 0.000 1.159 92 A CA 1.701 53.722 52.037 -0.028 0.000 0.656 92 A CB -0.290 18.698 19.000 -0.020 0.000 0.800 92 A HN 0.382 nan 8.150 nan 0.000 0.453 93 T N -1.510 112.990 114.554 -0.090 0.000 3.395 93 T HA 0.456 4.806 4.350 0.000 0.000 0.330 93 T C -0.941 173.641 174.700 -0.196 0.000 1.076 93 T CA -0.370 61.591 62.100 -0.233 0.000 1.070 93 T CB 0.076 68.755 68.868 -0.316 0.000 1.119 93 T HN 0.469 nan 8.240 nan 0.000 0.462 94 H N 2.970 122.028 119.070 -0.019 0.000 2.960 94 H HA -0.084 4.472 4.556 0.000 0.000 0.325 94 H C -2.304 173.000 175.328 -0.041 0.000 1.301 94 H CA 0.765 56.796 56.048 -0.028 0.000 1.190 94 H CB -1.416 28.321 29.762 -0.042 0.000 1.462 94 H HN 0.565 nan 8.280 nan 0.000 0.442 95 P HA -0.178 nan 4.420 nan 0.000 0.216 95 P C 1.552 178.866 177.300 0.024 0.000 1.153 95 P CA 1.744 64.860 63.100 0.027 0.000 0.848 95 P CB 0.223 31.938 31.700 0.025 0.000 0.787 96 E N 0.862 121.081 120.200 0.031 0.000 2.396 96 E HA -0.209 4.141 4.350 0.000 0.000 0.200 96 E C 2.009 178.612 176.600 0.004 0.000 1.023 96 E CA 0.850 57.252 56.400 0.004 0.000 0.857 96 E CB -0.801 28.881 29.700 -0.030 0.000 0.775 96 E HN 0.273 nan 8.360 nan 0.000 0.525 97 R N 0.698 121.202 120.500 0.007 0.000 2.075 97 R HA -0.022 4.318 4.340 0.000 0.000 0.226 97 R C 2.462 178.745 176.300 -0.029 0.000 1.114 97 R CA 1.110 57.203 56.100 -0.012 0.000 0.972 97 R CB -0.068 30.198 30.300 -0.056 0.000 0.869 97 R HN 0.078 nan 8.270 nan 0.000 0.437 98 V N 1.802 121.669 119.914 -0.080 0.000 2.250 98 V HA -0.321 3.799 4.120 0.000 0.000 0.250 98 V C 2.338 178.473 176.094 0.068 0.000 1.060 98 V CA 1.861 64.118 62.300 -0.072 0.000 1.030 98 V CB -0.691 31.120 31.823 -0.020 0.000 0.643 98 V HN 0.417 nan 8.190 nan 0.000 0.445 99 L N -0.055 121.205 121.223 0.061 0.000 2.109 99 L HA -0.087 4.253 4.340 0.000 0.000 0.207 99 L C 2.492 179.425 176.870 0.106 0.000 1.086 99 L CA 1.882 56.768 54.840 0.077 0.000 0.760 99 L CB -0.854 41.230 42.059 0.041 0.000 0.910 99 L HN 0.458 nan 8.230 nan 0.000 0.437 100 E N -0.847 119.418 120.200 0.109 0.000 2.058 100 E HA -0.301 4.049 4.350 0.000 0.000 0.194 100 E C 2.107 178.864 176.600 0.260 0.000 0.997 100 E CA 1.404 57.925 56.400 0.202 0.000 0.801 100 E CB -0.239 29.591 29.700 0.218 0.000 0.746 100 E HN 0.528 nan 8.360 nan 0.000 0.450 101 H N 0.174 119.303 119.070 0.100 0.000 2.387 101 H HA -0.052 4.504 4.556 0.000 0.000 0.299 101 H C 1.853 177.243 175.328 0.104 0.000 1.090 101 H CA 1.658 57.754 56.048 0.080 0.000 1.332 101 H CB 0.115 29.919 29.762 0.070 0.000 1.386 101 H HN 0.182 nan 8.280 nan 0.000 0.516 102 A N 0.142 123.131 122.820 0.281 0.000 1.897 102 A HA -0.033 4.287 4.320 0.000 0.000 0.215 102 A C 2.881 180.524 177.584 0.098 0.000 1.181 102 A CA 1.208 53.363 52.037 0.198 0.000 0.620 102 A CB -0.704 18.395 19.000 0.166 0.000 0.821 102 A HN 0.276 nan 8.150 nan 0.000 0.443 103 V N 0.257 120.235 119.914 0.107 0.000 2.358 103 V HA -0.232 3.888 4.120 0.000 0.000 0.246 103 V C 2.507 178.661 176.094 0.101 0.000 1.047 103 V CA 2.277 64.631 62.300 0.091 0.000 1.035 103 V CB -0.609 31.269 31.823 0.092 0.000 0.658 103 V HN 0.670 nan 8.190 nan 0.000 0.452 104 K N 0.418 120.892 120.400 0.123 0.000 2.044 104 K HA -0.201 4.119 4.320 0.000 0.000 0.210 104 K C 2.091 178.608 176.600 -0.139 0.000 1.049 104 K CA 1.891 58.129 56.287 -0.081 0.000 0.927 104 K CB -0.702 31.534 32.500 -0.440 0.000 0.713 104 K HN 0.501 nan 8.250 nan 0.000 0.443 105 G N 0.470 109.180 108.800 -0.150 0.000 2.470 105 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 105 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 105 G C 1.164 176.031 174.900 -0.055 0.000 1.121 105 G CA 0.629 45.657 45.100 -0.120 0.000 0.766 105 G HN 0.295 nan 8.290 nan 0.000 0.553 106 M N 0.284 119.868 119.600 -0.027 0.000 2.493 106 M HA 0.378 4.858 4.480 0.000 0.000 0.244 106 M C -0.217 176.074 176.300 -0.015 0.000 1.182 106 M CA 0.182 55.473 55.300 -0.016 0.000 0.981 106 M CB 0.295 32.891 32.600 -0.006 0.000 1.551 106 M HN -0.017 nan 8.290 nan 0.000 0.476 107 L N -0.174 121.039 121.223 -0.016 0.000 2.333 107 L HA 0.565 4.905 4.340 0.000 0.000 0.269 107 L C -2.231 174.632 176.870 -0.011 0.000 1.010 107 L CA -2.208 52.629 54.840 -0.004 0.000 0.818 107 L CB 1.347 43.419 42.059 0.022 0.000 1.306 107 L HN -0.177 nan 8.230 nan 0.000 0.430 108 P HA -0.005 nan 4.420 nan 0.000 0.265 108 P C -0.417 176.878 177.300 -0.008 0.000 1.187 108 P CA 0.096 63.202 63.100 0.010 0.000 0.766 108 P CB 0.539 32.262 31.700 0.039 0.000 0.820 109 K N 1.181 121.572 120.400 -0.014 0.000 2.458 109 K HA 0.156 4.476 4.320 0.000 0.000 0.194 109 K C 1.263 177.850 176.600 -0.022 0.000 1.024 109 K CA 0.027 56.297 56.287 -0.028 0.000 1.108 109 K CB -0.126 32.355 32.500 -0.032 0.000 0.846 109 K HN 0.596 nan 8.250 nan 0.000 0.518 110 G N 0.639 109.434 108.800 -0.009 0.000 2.531 110 G HA2 0.089 4.049 3.960 0.000 0.000 0.253 110 G HA3 0.089 4.049 3.960 0.000 0.000 0.253 110 G C -1.785 173.111 174.900 -0.006 0.000 1.439 110 G CA -0.895 44.201 45.100 -0.007 0.000 1.056 110 G HN -0.113 nan 8.290 nan 0.000 0.555 111 P HA -0.013 nan 4.420 nan 0.000 0.219 111 P C 2.022 179.325 177.300 0.005 0.000 1.150 111 P CA 0.162 63.262 63.100 0.001 0.000 0.814 111 P CB 0.147 31.848 31.700 0.001 0.000 0.787 112 L N -0.145 121.082 121.223 0.006 0.000 2.056 112 L HA 0.059 4.399 4.340 0.000 0.000 0.207 112 L C 2.179 179.059 176.870 0.018 0.000 1.078 112 L CA 2.193 57.039 54.840 0.010 0.000 0.749 112 L CB -1.706 40.360 42.059 0.011 0.000 0.901 112 L HN -0.056 nan 8.230 nan 0.000 0.433 113 G N -0.926 107.885 108.800 0.019 0.000 2.422 113 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 113 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 113 G C 1.811 176.729 174.900 0.029 0.000 1.146 113 G CA 0.606 45.719 45.100 0.022 0.000 0.769 113 G HN 0.359 nan 8.290 nan 0.000 0.547 114 R N -0.349 120.160 120.500 0.015 0.000 2.148 114 R HA 0.057 4.397 4.340 0.000 0.000 0.227 114 R C 2.595 178.940 176.300 0.075 0.000 1.103 114 R CA 0.896 57.013 56.100 0.028 0.000 0.983 114 R CB -0.153 30.147 30.300 -0.000 0.000 0.874 114 R HN 0.284 nan 8.270 nan 0.000 0.451 115 R N 0.727 121.251 120.500 0.040 0.000 2.093 115 R HA -0.008 4.332 4.340 0.000 0.000 0.224 115 R C 1.918 178.206 176.300 -0.019 0.000 1.101 115 R CA 0.835 56.946 56.100 0.019 0.000 0.979 115 R CB 0.009 30.311 30.300 0.003 0.000 0.877 115 R HN 0.191 nan 8.270 nan 0.000 0.441 116 L N 0.118 121.332 121.223 -0.015 0.000 2.291 116 L HA -0.092 4.248 4.340 0.000 0.000 0.214 116 L C 2.088 178.921 176.870 -0.060 0.000 1.120 116 L CA 0.577 55.372 54.840 -0.075 0.000 0.799 116 L CB -0.369 41.669 42.059 -0.035 0.000 0.925 116 L HN 0.196 nan 8.230 nan 0.000 0.446 117 F N 1.261 121.143 119.950 -0.113 0.000 2.325 117 F HA -0.123 4.404 4.527 0.000 0.000 0.299 117 F C 2.263 177.997 175.800 -0.110 0.000 1.090 117 F CA 1.262 59.199 58.000 -0.105 0.000 1.392 117 F CB -0.061 38.892 39.000 -0.078 0.000 1.053 117 F HN -0.132 nan 8.300 nan 0.000 0.521 118 K N -0.168 120.176 120.400 -0.092 0.000 2.211 118 K HA -0.070 4.250 4.320 0.000 0.000 0.203 118 K C 1.860 178.319 176.600 -0.235 0.000 1.050 118 K CA 0.705 56.908 56.287 -0.139 0.000 0.945 118 K CB -0.085 32.409 32.500 -0.011 0.000 0.732 118 K HN 0.084 nan 8.250 nan 0.000 0.451 119 R N 0.716 121.000 120.500 -0.361 0.000 2.328 119 R HA 0.015 4.355 4.340 0.000 0.000 0.207 119 R C 0.685 176.710 176.300 -0.459 0.000 1.056 119 R CA 0.339 56.076 56.100 -0.606 0.000 1.016 119 R CB -0.432 29.324 30.300 -0.907 0.000 0.872 119 R HN 0.162 nan 8.270 nan 0.000 0.471 120 L N 1.729 122.694 121.223 -0.430 0.000 2.292 120 L HA 0.285 4.625 4.340 0.000 0.000 0.284 120 L C -0.814 175.843 176.870 -0.354 0.000 1.065 120 L CA -0.187 54.409 54.840 -0.407 0.000 0.806 120 L CB 1.164 42.916 42.059 -0.512 0.000 1.175 120 L HN -0.179 nan 8.230 nan 0.000 0.431 121 K N 3.993 124.243 120.400 -0.250 0.000 2.621 121 K HA 0.430 4.750 4.320 0.000 0.000 0.233 121 K C -1.026 175.459 176.600 -0.192 0.000 0.972 121 K CA -0.261 55.911 56.287 -0.192 0.000 0.988 121 K CB 1.705 34.181 32.500 -0.041 0.000 1.187 121 K HN 0.331 nan 8.250 nan 0.000 0.471 122 V N 4.122 123.827 119.914 -0.349 0.000 2.472 122 V HA 0.491 4.611 4.120 0.000 0.000 0.290 122 V C -0.845 174.950 176.094 -0.500 0.000 1.037 122 V CA -0.637 61.506 62.300 -0.262 0.000 0.908 122 V CB 0.804 32.527 31.823 -0.166 0.000 0.985 122 V HN 0.544 nan 8.190 nan 0.000 0.454 123 Y N 1.439 121.778 120.300 0.065 0.000 2.477 123 Y HA 0.592 5.142 4.550 0.000 0.000 0.347 123 Y C 0.468 176.407 175.900 0.066 0.000 0.981 123 Y CA -0.845 57.304 58.100 0.082 0.000 1.033 123 Y CB 2.045 40.578 38.460 0.122 0.000 1.245 123 Y HN 0.596 nan 8.280 nan 0.000 0.455 124 A N 2.548 125.486 122.820 0.196 0.000 3.051 124 A HA 0.406 4.726 4.320 0.000 0.000 0.257 124 A C 1.016 178.684 177.584 0.141 0.000 1.785 124 A CA 0.415 52.528 52.037 0.127 0.000 1.420 124 A CB -1.382 17.672 19.000 0.090 0.000 1.063 124 A HN 0.943 nan 8.150 nan 0.000 0.630 125 G N 1.513 110.416 108.800 0.171 0.000 2.379 125 G HA2 0.287 4.247 3.960 0.000 0.000 0.287 125 G HA3 0.287 4.247 3.960 0.000 0.000 0.287 125 G C -1.504 173.446 174.900 0.082 0.000 1.422 125 G CA -0.497 44.684 45.100 0.135 0.000 1.081 125 G HN 0.472 nan 8.290 nan 0.000 0.569 126 P HA 0.143 nan 4.420 nan 0.000 0.278 126 P C -0.725 176.605 177.300 0.050 0.000 1.270 126 P CA 0.352 63.493 63.100 0.068 0.000 0.800 126 P CB 0.121 31.847 31.700 0.044 0.000 1.142 127 D N -3.158 117.261 120.400 0.031 0.000 10.684 127 D HA -0.090 4.550 4.640 0.000 0.000 0.325 127 D C -0.435 175.808 176.300 -0.094 0.000 3.125 127 D CA 0.899 54.857 54.000 -0.070 0.000 2.753 127 D CB -1.091 39.656 40.800 -0.088 0.000 1.213 127 D HN 0.786 nan 8.370 nan 0.000 0.939 128 H N -0.166 118.783 119.070 -0.201 0.000 3.046 128 H HA 0.532 5.088 4.556 0.000 0.000 0.363 128 H C -2.781 172.352 175.328 -0.324 0.000 1.203 128 H CA -1.730 54.063 56.048 -0.425 0.000 1.169 128 H CB 1.876 31.523 29.762 -0.191 0.000 1.851 128 H HN 0.203 nan 8.280 nan 0.000 0.546 129 P HA 0.090 nan 4.420 nan 0.000 0.255 129 P C -0.614 176.481 177.300 -0.341 0.000 1.301 129 P CA 0.103 62.983 63.100 -0.366 0.000 0.817 129 P CB -0.264 31.194 31.700 -0.405 0.000 1.259 130 H N 0.337 119.556 119.070 0.249 0.000 2.746 130 H HA 0.311 4.867 4.556 0.000 0.000 0.269 130 H C 0.497 175.866 175.328 0.067 0.000 1.248 130 H CA -0.238 55.881 56.048 0.119 0.000 1.258 130 H CB 0.666 30.487 29.762 0.099 0.000 1.441 130 H HN -0.190 nan 8.280 nan 0.000 0.508 131 Q N 2.076 121.867 119.800 -0.014 0.000 2.239 131 Q HA 0.252 4.592 4.340 0.000 0.000 0.219 131 Q C 1.549 177.470 176.000 -0.131 0.000 0.901 131 Q CA 0.109 55.884 55.803 -0.048 0.000 0.949 131 Q CB 0.178 28.866 28.738 -0.084 0.000 1.038 131 Q HN 0.794 nan 8.270 nan 0.000 0.458 132 A N -0.059 122.606 122.820 -0.258 0.000 1.828 132 A HA -0.109 4.211 4.320 0.000 0.000 0.215 132 A C 1.055 178.470 177.584 -0.283 0.000 1.203 132 A CA 1.628 53.388 52.037 -0.462 0.000 0.614 132 A CB 0.013 18.337 19.000 -1.127 0.000 0.844 132 A HN 0.444 nan 8.150 nan 0.000 0.445 133 Q N -3.415 116.259 119.800 -0.210 0.000 2.780 133 Q HA 0.440 4.780 4.340 0.000 0.000 0.339 133 Q C -1.789 174.253 176.000 0.070 0.000 0.746 133 Q CA -0.383 55.398 55.803 -0.038 0.000 0.898 133 Q CB 0.623 29.350 28.738 -0.018 0.000 1.293 133 Q HN 0.635 nan 8.270 nan 0.000 0.501 134 R N -0.913 119.654 120.500 0.112 0.000 2.388 134 R HA 0.225 4.565 4.340 0.000 0.000 0.157 134 R C -2.963 173.401 176.300 0.106 0.000 1.187 134 R CA -0.939 55.241 56.100 0.134 0.000 0.794 134 R CB -0.431 29.947 30.300 0.130 0.000 1.319 134 R HN 0.234 nan 8.270 nan 0.000 0.545 135 P HA -0.083 nan 4.420 nan 0.000 0.258 135 P C -0.325 177.014 177.300 0.065 0.000 1.214 135 P CA 0.468 63.616 63.100 0.079 0.000 0.872 135 P CB 0.527 32.277 31.700 0.083 0.000 0.890 136 E N 4.014 124.248 120.200 0.057 0.000 2.415 136 E HA 0.014 4.364 4.350 0.000 0.000 0.263 136 E C -0.285 176.334 176.600 0.032 0.000 0.995 136 E CA 0.126 56.553 56.400 0.045 0.000 0.915 136 E CB 0.413 30.141 29.700 0.047 0.000 0.951 136 E HN 0.284 nan 8.360 nan 0.000 0.449 137 K N 3.647 124.059 120.400 0.020 0.000 2.295 137 K HA 0.412 4.732 4.320 0.000 0.000 0.239 137 K C -0.454 176.148 176.600 0.004 0.000 0.991 137 K CA -0.921 55.372 56.287 0.009 0.000 0.845 137 K CB 1.274 33.771 32.500 -0.005 0.000 1.197 137 K HN 0.472 nan 8.250 nan 0.000 0.441 138 L N 2.739 123.962 121.223 0.000 0.000 2.475 138 L HA 0.324 4.664 4.340 0.000 0.000 0.253 138 L C 0.081 176.945 176.870 -0.011 0.000 1.137 138 L CA 0.013 54.853 54.840 -0.001 0.000 1.058 138 L CB 0.031 42.092 42.059 0.002 0.000 1.382 138 L HN 0.933 nan 8.230 nan 0.000 0.416 139 E N 0.000 120.191 120.200 -0.016 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440