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 2vxj_1_X DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.717 177.584 0.221 0.000 1.274 1 A CA 0.000 52.120 52.037 0.139 0.000 0.836 1 A CB 0.000 19.051 19.000 0.085 0.000 0.831 2 W N 1.899 123.211 121.300 0.019 0.000 3.138 2 W HA 0.721 5.381 4.660 0.000 0.000 0.331 2 W C -0.976 175.555 176.519 0.020 0.000 1.166 2 W CA -0.347 57.010 57.345 0.020 0.000 1.212 2 W CB 1.588 31.062 29.460 0.024 0.000 1.399 2 W HN 0.887 nan 8.180 nan 0.000 0.514 3 K N 4.408 124.266 120.400 -0.905 0.000 2.482 3 K HA 0.805 5.125 4.320 -0.000 0.000 0.251 3 K C -0.646 175.049 176.600 -1.509 0.000 0.936 3 K CA -0.519 55.194 56.287 -0.957 0.000 0.791 3 K CB 1.669 33.916 32.500 -0.422 0.000 1.213 3 K HN 0.778 nan 8.250 nan 0.000 0.428 4 G N 1.837 109.804 108.800 -1.388 0.000 2.495 4 G HA2 0.199 4.159 3.960 -0.000 0.000 0.294 4 G HA3 0.199 4.159 3.960 -0.000 0.000 0.294 4 G C -1.853 172.949 174.900 -0.164 0.000 1.397 4 G CA -0.701 43.946 45.100 -0.756 0.000 0.790 4 G HN 0.568 nan 8.290 nan 0.000 0.486 5 E N -0.671 119.550 120.200 0.035 0.000 2.191 5 E HA 0.570 4.920 4.350 -0.000 0.000 0.278 5 E C -0.950 175.763 176.600 0.188 0.000 0.972 5 E CA -0.634 55.828 56.400 0.103 0.000 0.804 5 E CB 1.894 31.622 29.700 0.046 0.000 1.110 5 E HN 0.219 nan 8.360 nan 0.000 0.394 6 V N 5.708 125.735 119.914 0.187 0.000 2.304 6 V HA 0.202 4.322 4.120 -0.000 0.000 0.278 6 V C -0.430 175.691 176.094 0.044 0.000 1.018 6 V CA -0.816 61.589 62.300 0.174 0.000 0.814 6 V CB 0.747 32.729 31.823 0.265 0.000 1.021 6 V HN 0.644 nan 8.190 nan 0.000 0.440 7 L N 3.754 124.983 121.223 0.011 0.000 2.410 7 L HA 0.306 4.646 4.340 -0.000 0.000 0.273 7 L C 1.697 178.483 176.870 -0.140 0.000 1.152 7 L CA 0.906 55.699 54.840 -0.079 0.000 0.855 7 L CB 0.827 42.864 42.059 -0.036 0.000 1.129 7 L HN 0.719 nan 8.230 nan 0.000 0.463 8 A N 3.647 126.230 122.820 -0.394 0.000 1.986 8 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 8 A C 1.583 178.988 177.584 -0.298 0.000 1.171 8 A CA 1.894 53.440 52.037 -0.819 0.000 0.640 8 A CB -0.710 17.602 19.000 -1.147 0.000 0.811 8 A HN 0.915 nan 8.150 nan 0.000 0.451 9 N N -0.494 118.148 118.700 -0.098 0.000 2.322 9 N HA -0.011 4.729 4.740 -0.000 0.000 0.194 9 N C -0.173 175.418 175.510 0.134 0.000 1.126 9 N CA 0.124 53.224 53.050 0.083 0.000 0.845 9 N CB -0.642 37.855 38.487 0.016 0.000 0.976 9 N HN 0.280 nan 8.380 nan 0.000 0.475 10 N N 1.445 120.207 118.700 0.104 0.000 2.602 10 N HA 0.029 4.769 4.740 -0.000 0.000 0.238 10 N C 0.572 176.033 175.510 -0.082 0.000 1.084 10 N CA -0.132 52.932 53.050 0.023 0.000 0.952 10 N CB 0.595 39.097 38.487 0.026 0.000 1.244 10 N HN 0.288 nan 8.380 nan 0.000 0.512 11 E N 2.671 122.690 120.200 -0.302 0.000 2.153 11 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 11 E C 1.271 177.621 176.600 -0.416 0.000 0.988 11 E CA 1.011 56.926 56.400 -0.808 0.000 0.811 11 E CB 0.131 29.382 29.700 -0.749 0.000 0.746 11 E HN 0.686 nan 8.360 nan 0.000 0.466 12 A N 0.633 123.328 122.820 -0.208 0.000 2.067 12 A HA 0.191 4.511 4.320 -0.000 0.000 0.219 12 A C 1.184 178.721 177.584 -0.078 0.000 1.158 12 A CA 1.192 53.156 52.037 -0.121 0.000 0.661 12 A CB -0.654 18.301 19.000 -0.076 0.000 0.801 12 A HN 0.456 nan 8.150 nan 0.000 0.452 13 G N -1.641 107.127 108.800 -0.053 0.000 2.707 13 G HA2 0.069 4.029 3.960 -0.000 0.000 0.686 13 G HA3 0.069 4.029 3.960 -0.000 0.000 0.686 13 G C -0.593 174.311 174.900 0.005 0.000 1.315 13 G CA -0.062 45.037 45.100 -0.002 0.000 0.832 13 G HN 0.838 nan 8.290 nan 0.000 0.573 14 Q N -0.196 119.619 119.800 0.025 0.000 2.368 14 Q HA 0.585 4.925 4.340 -0.000 0.000 0.256 14 Q C 0.266 176.227 176.000 -0.065 0.000 0.980 14 Q CA -0.581 55.240 55.803 0.031 0.000 0.887 14 Q CB 1.324 30.136 28.738 0.124 0.000 1.221 14 Q HN 0.995 nan 8.270 nan 0.000 0.458 15 V N 3.986 123.857 119.914 -0.072 0.000 2.637 15 V HA 0.345 4.465 4.120 -0.000 0.000 0.296 15 V C 0.785 176.711 176.094 -0.280 0.000 1.046 15 V CA 0.124 62.336 62.300 -0.147 0.000 1.066 15 V CB 0.729 32.502 31.823 -0.083 0.000 0.968 15 V HN 0.972 nan 8.190 nan 0.000 0.483 16 T N 0.252 114.503 114.554 -0.505 0.000 2.937 16 T HA 0.323 4.673 4.350 -0.000 0.000 0.283 16 T C 1.054 175.456 174.700 -0.498 0.000 1.012 16 T CA 0.034 61.527 62.100 -1.012 0.000 0.997 16 T CB 1.565 69.516 68.868 -1.529 0.000 1.136 16 T HN 0.768 nan 8.240 nan 0.000 0.551 17 S N -0.231 115.227 115.700 -0.402 0.000 2.603 17 S HA 0.155 4.624 4.470 -0.000 0.000 0.220 17 S C 0.763 175.336 174.600 -0.045 0.000 0.967 17 S CA -0.438 57.731 58.200 -0.050 0.000 0.920 17 S CB -0.534 62.768 63.200 0.169 0.000 0.773 17 S HN 0.627 nan 8.310 nan 0.000 0.529 18 I N 3.601 124.101 120.570 -0.117 0.000 2.379 18 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 18 I C -0.141 175.968 176.117 -0.014 0.000 1.063 18 I CA -0.708 60.574 61.300 -0.030 0.000 1.351 18 I CB 0.305 38.296 38.000 -0.016 0.000 1.410 18 I HN 0.224 nan 8.210 nan 0.000 0.505 19 I N 7.570 128.148 120.570 0.013 0.000 2.307 19 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 19 I C -0.090 176.058 176.117 0.052 0.000 1.021 19 I CA -0.764 60.552 61.300 0.028 0.000 1.224 19 I CB 0.439 38.442 38.000 0.005 0.000 1.376 19 I HN 0.437 nan 8.210 nan 0.000 0.470 20 Y N 7.908 128.212 120.300 0.006 0.000 2.496 20 Y HA 0.177 4.727 4.550 -0.000 0.000 0.334 20 Y C 0.212 176.123 175.900 0.018 0.000 1.080 20 Y CA 0.282 58.401 58.100 0.030 0.000 1.355 20 Y CB 0.303 38.804 38.460 0.068 0.000 1.193 20 Y HN 0.512 nan 8.280 nan 0.000 0.523 21 N N 7.607 125.962 118.700 -0.575 0.000 2.430 21 N HA 0.337 5.077 4.740 -0.000 0.000 0.298 21 N C -2.878 172.329 175.510 -0.505 0.000 1.130 21 N CA -1.936 50.890 53.050 -0.374 0.000 0.894 21 N CB 1.405 39.757 38.487 -0.225 0.000 1.209 21 N HN 0.391 nan 8.380 nan 0.000 0.503 22 P HA 0.014 nan 4.420 nan 0.000 0.261 22 P C 0.845 178.047 177.300 -0.163 0.000 1.173 22 P CA 0.970 63.997 63.100 -0.121 0.000 0.760 22 P CB 0.222 31.889 31.700 -0.055 0.000 0.783 23 G N 1.996 110.729 108.800 -0.111 0.000 2.184 23 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.264 23 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.264 23 G C 0.113 174.936 174.900 -0.128 0.000 0.975 23 G CA -0.133 44.910 45.100 -0.094 0.000 0.642 23 G HN 0.495 nan 8.290 nan 0.000 0.536 24 D N 0.115 120.337 120.400 -0.297 0.000 2.443 24 D HA 0.418 5.058 4.640 -0.000 0.000 0.239 24 D C 0.574 176.884 176.300 0.017 0.000 1.136 24 D CA 0.259 54.103 54.000 -0.260 0.000 0.879 24 D CB 1.544 41.987 40.800 -0.595 0.000 1.195 24 D HN 0.179 nan 8.370 nan 0.000 0.443 25 V N 3.968 123.910 119.914 0.046 0.000 2.398 25 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 25 V C 0.405 176.585 176.094 0.143 0.000 1.026 25 V CA -0.734 61.626 62.300 0.099 0.000 0.868 25 V CB 1.025 32.859 31.823 0.018 0.000 0.982 25 V HN 0.358 nan 8.190 nan 0.000 0.443 26 I N 1.405 122.124 120.570 0.249 0.000 2.740 26 I HA 0.833 5.003 4.170 -0.000 0.000 0.303 26 I C -0.407 175.788 176.117 0.130 0.000 1.044 26 I CA -0.358 61.066 61.300 0.208 0.000 1.064 26 I CB 2.714 40.891 38.000 0.295 0.000 1.249 26 I HN 0.416 nan 8.210 nan 0.000 0.433 27 T N 6.116 120.703 114.554 0.055 0.000 2.812 27 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 27 T C -0.326 174.397 174.700 0.038 0.000 0.990 27 T CA -0.322 61.788 62.100 0.016 0.000 0.960 27 T CB 1.182 70.014 68.868 -0.061 0.000 0.948 27 T HN 0.389 nan 8.240 nan 0.000 0.438 28 I N 3.168 123.750 120.570 0.019 0.000 2.433 28 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 28 I C -0.666 175.462 176.117 0.019 0.000 1.001 28 I CA -1.130 60.178 61.300 0.013 0.000 1.119 28 I CB 1.973 39.939 38.000 -0.056 0.000 1.289 28 I HN 0.236 nan 8.210 nan 0.000 0.438 29 V N 5.215 125.148 119.914 0.032 0.000 2.407 29 V HA 0.650 4.770 4.120 -0.000 0.000 0.291 29 V C 0.090 176.183 176.094 -0.002 0.000 1.018 29 V CA -0.487 61.821 62.300 0.013 0.000 0.842 29 V CB 1.584 33.423 31.823 0.027 0.000 0.996 29 V HN 0.852 nan 8.190 nan 0.000 0.426 30 A N 4.013 126.801 122.820 -0.054 0.000 2.330 30 A HA 1.018 5.338 4.320 -0.000 0.000 0.327 30 A C -0.144 177.350 177.584 -0.149 0.000 1.155 30 A CA -0.131 51.855 52.037 -0.086 0.000 0.803 30 A CB 1.614 20.517 19.000 -0.162 0.000 1.208 30 A HN 1.444 nan 8.150 nan 0.000 0.477 31 A N 0.853 123.613 122.820 -0.100 0.000 2.556 31 A HA 1.020 5.340 4.320 -0.000 0.000 0.294 31 A C 0.111 177.689 177.584 -0.010 0.000 1.091 31 A CA -0.011 51.947 52.037 -0.132 0.000 0.704 31 A CB 1.255 20.205 19.000 -0.083 0.000 1.300 31 A HN 2.845 nan 8.150 nan 0.000 0.406 32 G N -1.460 107.248 108.800 -0.153 0.000 2.353 32 G HA2 0.265 4.224 3.960 -0.000 0.000 0.615 32 G HA3 0.265 4.224 3.960 -0.000 0.000 0.615 32 G C -1.524 173.279 174.900 -0.162 0.000 1.280 32 G CA -0.442 44.629 45.100 -0.048 0.000 1.000 32 G HN 1.335 nan 8.290 nan 0.000 0.516 33 W N -0.065 121.420 121.300 0.308 0.000 2.785 33 W HA 0.799 5.458 4.660 -0.000 0.000 0.333 33 W C 0.249 176.819 176.519 0.085 0.000 1.062 33 W CA -0.010 57.482 57.345 0.244 0.000 1.233 33 W CB 2.555 32.077 29.460 0.103 0.000 1.413 33 W HN 1.347 nan 8.180 nan 0.000 0.489 34 A N 1.563 124.606 122.820 0.372 0.000 2.602 34 A HA 0.854 5.174 4.320 -0.000 0.000 0.290 34 A C -1.431 176.358 177.584 0.343 0.000 1.114 34 A CA -0.712 51.388 52.037 0.104 0.000 0.683 34 A CB 2.004 20.795 19.000 -0.347 0.000 1.281 34 A HN 0.376 nan 8.150 nan 0.000 0.416 35 S N -1.295 114.519 115.700 0.190 0.000 2.541 35 S HA 0.560 5.029 4.470 -0.000 0.000 0.280 35 S C -0.316 174.391 174.600 0.179 0.000 1.112 35 S CA -0.247 58.126 58.200 0.288 0.000 0.925 35 S CB 0.874 64.135 63.200 0.102 0.000 1.067 35 S HN 1.301 nan 8.310 nan 0.000 0.479 36 Y N 1.970 122.403 120.300 0.223 0.000 2.466 36 Y HA 0.599 5.149 4.550 -0.000 0.000 0.272 36 Y C 1.265 177.167 175.900 0.004 0.000 1.169 36 Y CA 0.378 58.527 58.100 0.082 0.000 1.285 36 Y CB -0.024 38.415 38.460 -0.034 0.000 1.078 36 Y HN 0.748 nan 8.280 nan 0.000 0.523 37 G N -0.646 107.983 108.800 -0.284 0.000 4.205 37 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.200 37 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.200 37 G C -2.238 172.551 174.900 -0.185 0.000 1.190 37 G CA -0.433 44.553 45.100 -0.188 0.000 0.861 37 G HN 0.234 nan 8.290 nan 0.000 0.326 38 P HA 0.213 nan 4.420 nan 0.000 0.270 38 P C 1.310 178.563 177.300 -0.079 0.000 1.227 38 P CA 1.208 64.246 63.100 -0.103 0.000 0.788 38 P CB 0.659 32.371 31.700 0.020 0.000 0.926 39 T N -2.741 111.765 114.554 -0.081 0.000 2.951 39 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 39 T C 0.890 175.482 174.700 -0.179 0.000 1.073 39 T CA 0.568 62.604 62.100 -0.105 0.000 1.134 39 T CB -0.417 68.399 68.868 -0.087 0.000 0.884 39 T HN 0.399 nan 8.240 nan 0.000 0.479 40 Q N 1.044 120.690 119.800 -0.257 0.000 2.454 40 Q HA 0.290 4.630 4.340 -0.000 0.000 0.247 40 Q C -0.716 174.880 176.000 -0.675 0.000 1.028 40 Q CA 0.242 55.728 55.803 -0.529 0.000 0.910 40 Q CB 0.495 28.827 28.738 -0.677 0.000 1.276 40 Q HN 0.375 nan 8.270 nan 0.000 0.489 41 K N 1.313 121.265 120.400 -0.746 0.000 2.375 41 K HA 0.477 4.797 4.320 -0.000 0.000 0.249 41 K C -1.430 174.997 176.600 -0.288 0.000 0.942 41 K CA -0.672 55.426 56.287 -0.315 0.000 0.806 41 K CB 1.544 34.019 32.500 -0.041 0.000 1.227 41 K HN 0.507 nan 8.250 nan 0.000 0.430 42 W N 0.328 121.902 121.300 0.455 0.000 2.950 42 W HA 0.392 5.052 4.660 -0.000 0.000 0.340 42 W C 0.260 177.103 176.519 0.541 0.000 1.139 42 W CA -1.107 56.536 57.345 0.497 0.000 1.188 42 W CB 1.792 31.461 29.460 0.349 0.000 1.426 42 W HN 0.751 nan 8.180 nan 0.000 0.531 43 G N 1.273 110.353 108.800 0.467 0.000 2.588 43 G HA2 0.261 4.221 3.960 -0.000 0.000 0.278 43 G HA3 0.261 4.221 3.960 -0.000 0.000 0.278 43 G C -1.806 173.095 174.900 0.002 0.000 1.307 43 G CA -0.804 44.312 45.100 0.028 0.000 1.016 43 G HN 0.111 nan 8.290 nan 0.000 0.503 44 P HA -0.027 nan 4.420 nan 0.000 0.231 44 P C 1.112 178.237 177.300 -0.292 0.000 1.158 44 P CA 0.934 63.490 63.100 -0.905 0.000 0.763 44 P CB 0.201 31.266 31.700 -1.058 0.000 0.805 45 Q N -0.945 118.795 119.800 -0.099 0.000 2.425 45 Q HA 0.230 4.570 4.340 -0.000 0.000 0.204 45 Q C 1.199 177.288 176.000 0.147 0.000 0.933 45 Q CA 0.388 56.211 55.803 0.035 0.000 0.939 45 Q CB -0.106 28.683 28.738 0.085 0.000 1.044 45 Q HN 0.194 nan 8.270 nan 0.000 0.513 46 G N 1.973 110.860 108.800 0.145 0.000 2.593 46 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.237 46 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.237 46 G C -0.925 173.939 174.900 -0.059 0.000 1.312 46 G CA -0.167 44.987 45.100 0.091 0.000 0.896 46 G HN 0.328 nan 8.290 nan 0.000 0.574 47 D N 0.549 120.699 120.400 -0.417 0.000 2.454 47 D HA 0.396 5.036 4.640 -0.000 0.000 0.225 47 D C 1.852 177.727 176.300 -0.709 0.000 1.081 47 D CA -0.206 53.372 54.000 -0.704 0.000 0.864 47 D CB 0.529 40.617 40.800 -1.186 0.000 1.040 47 D HN 0.671 nan 8.370 nan 0.000 0.517 48 R N 2.713 122.713 120.500 -0.833 0.000 2.241 48 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 48 R C 0.291 176.159 176.300 -0.720 0.000 1.101 48 R CA 0.881 56.103 56.100 -1.463 0.000 0.995 48 R CB 0.058 29.865 30.300 -0.822 0.000 0.870 48 R HN 0.236 nan 8.270 nan 0.000 0.463 49 E N 0.531 120.523 120.200 -0.346 0.000 2.474 49 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 49 E C -0.420 176.130 176.600 -0.083 0.000 1.041 49 E CA 0.245 56.563 56.400 -0.136 0.000 0.874 49 E CB 0.017 29.713 29.700 -0.006 0.000 0.914 49 E HN 0.404 nan 8.360 nan 0.000 0.498 50 H N 2.180 121.095 119.070 -0.259 0.000 2.489 50 H HA 0.198 4.753 4.556 -0.000 0.000 0.322 50 H C -2.087 173.150 175.328 -0.152 0.000 1.091 50 H CA -1.941 53.976 56.048 -0.218 0.000 1.291 50 H CB 0.891 30.409 29.762 -0.408 0.000 1.436 50 H HN -0.137 nan 8.280 nan 0.000 0.480 51 P HA 0.055 nan 4.420 nan 0.000 0.274 51 P C -0.570 176.576 177.300 -0.257 0.000 1.231 51 P CA -0.412 62.506 63.100 -0.302 0.000 0.790 51 P CB 0.923 32.456 31.700 -0.278 0.000 0.951 52 D N 1.515 121.861 120.400 -0.088 0.000 2.352 52 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 52 D C 0.051 176.344 176.300 -0.010 0.000 1.224 52 D CA 0.127 54.122 54.000 -0.009 0.000 0.879 52 D CB 0.302 41.144 40.800 0.070 0.000 1.057 52 D HN 0.215 nan 8.370 nan 0.000 0.491 53 Q N 2.245 122.041 119.800 -0.007 0.000 2.237 53 Q HA 0.376 4.716 4.340 -0.000 0.000 0.252 53 Q C 0.556 176.592 176.000 0.059 0.000 0.877 53 Q CA -0.306 55.503 55.803 0.011 0.000 1.011 53 Q CB 0.799 29.538 28.738 0.002 0.000 1.118 53 Q HN 0.695 nan 8.270 nan 0.000 0.458 54 G N 0.874 109.748 108.800 0.123 0.000 2.327 54 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.159 54 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.159 54 G C -0.201 174.746 174.900 0.078 0.000 1.056 54 G CA -0.705 44.502 45.100 0.177 0.000 0.751 54 G HN 0.259 nan 8.290 nan 0.000 0.488 55 L N 0.385 121.615 121.223 0.012 0.000 2.506 55 L HA 0.219 4.559 4.340 -0.000 0.000 0.281 55 L C 2.520 179.228 176.870 -0.271 0.000 1.228 55 L CA 0.171 54.940 54.840 -0.119 0.000 0.850 55 L CB 0.346 42.330 42.059 -0.124 0.000 1.110 55 L HN 0.427 nan 8.230 nan 0.000 0.496 56 I N -0.756 119.734 120.570 -0.134 0.000 2.567 56 I HA -0.101 4.068 4.170 -0.000 0.000 0.257 56 I C 0.872 176.860 176.117 -0.216 0.000 1.184 56 I CA 0.781 62.001 61.300 -0.132 0.000 1.451 56 I CB -0.114 37.886 38.000 -0.000 0.000 1.089 56 I HN 0.462 nan 8.210 nan 0.000 0.441 57 C N 2.202 121.355 119.300 -0.245 0.000 2.356 57 C HA 0.430 4.890 4.460 -0.000 0.000 0.324 57 C C 1.391 176.235 174.990 -0.243 0.000 1.167 57 C CA -0.628 58.257 59.018 -0.221 0.000 1.420 57 C CB 0.077 27.738 27.740 -0.132 0.000 2.036 57 C HN 0.388 nan 8.230 nan 0.000 0.435 58 H N 1.378 120.415 119.070 -0.054 0.000 2.546 58 H HA 0.022 4.578 4.556 -0.000 0.000 0.277 58 H C 0.751 176.020 175.328 -0.098 0.000 1.004 58 H CA 0.981 56.990 56.048 -0.065 0.000 1.231 58 H CB 0.250 29.984 29.762 -0.047 0.000 1.382 58 H HN 0.699 nan 8.280 nan 0.000 0.580 59 D N 0.254 120.636 120.400 -0.030 0.000 2.358 59 D HA 0.327 4.967 4.640 -0.000 0.000 0.224 59 D C 0.349 176.537 176.300 -0.186 0.000 1.123 59 D CA 0.121 54.065 54.000 -0.093 0.000 0.833 59 D CB 0.518 41.278 40.800 -0.067 0.000 0.946 59 D HN 0.263 nan 8.370 nan 0.000 0.505 60 A N -0.229 122.466 122.820 -0.209 0.000 2.587 60 A HA 0.566 4.886 4.320 -0.000 0.000 0.293 60 A C -0.862 176.564 177.584 -0.263 0.000 1.087 60 A CA -0.671 51.193 52.037 -0.289 0.000 0.692 60 A CB 1.000 19.887 19.000 -0.188 0.000 1.291 60 A HN -0.113 nan 8.150 nan 0.000 0.407 61 F N 0.054 119.937 119.950 -0.113 0.000 2.444 61 F HA 0.326 4.853 4.527 -0.000 0.000 0.331 61 F C 1.419 177.084 175.800 -0.225 0.000 1.167 61 F CA -0.662 57.248 58.000 -0.150 0.000 1.262 61 F CB 0.413 39.326 39.000 -0.145 0.000 1.196 61 F HN 0.597 nan 8.300 nan 0.000 0.583 62 C N 2.695 121.962 119.300 -0.055 0.000 2.523 62 C HA 0.370 4.830 4.460 -0.000 0.000 0.406 62 C C 1.337 176.077 174.990 -0.417 0.000 1.449 62 C CA 1.013 59.830 59.018 -0.336 0.000 1.588 62 C CB -1.419 25.991 27.740 -0.550 0.000 2.514 62 C HN 1.157 nan 8.230 nan 0.000 0.606 63 G N 4.132 112.640 108.800 -0.486 0.000 2.159 63 G HA2 0.005 3.965 3.960 -0.000 0.000 0.256 63 G HA3 0.005 3.965 3.960 -0.000 0.000 0.256 63 G C 0.206 174.924 174.900 -0.303 0.000 0.977 63 G CA 0.282 45.057 45.100 -0.542 0.000 0.652 63 G HN 1.676 nan 8.290 nan 0.000 0.531 64 A N -0.397 122.284 122.820 -0.232 0.000 2.351 64 A HA 0.745 5.065 4.320 -0.000 0.000 0.257 64 A C 0.391 177.933 177.584 -0.069 0.000 1.087 64 A CA -0.049 51.931 52.037 -0.095 0.000 0.798 64 A CB 0.807 19.758 19.000 -0.081 0.000 1.033 64 A HN 1.441 nan 8.150 nan 0.000 0.488 65 L N 2.719 123.937 121.223 -0.009 0.000 2.331 65 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 65 L C 0.147 176.997 176.870 -0.034 0.000 1.106 65 L CA 0.422 55.300 54.840 0.064 0.000 0.824 65 L CB 0.834 42.892 42.059 -0.002 0.000 1.142 65 L HN 0.805 nan 8.230 nan 0.000 0.443 66 V N 3.504 123.414 119.914 -0.008 0.000 3.156 66 V HA 0.778 4.898 4.120 -0.000 0.000 0.311 66 V C -0.481 175.583 176.094 -0.051 0.000 1.208 66 V CA -0.816 61.449 62.300 -0.059 0.000 1.063 66 V CB 1.968 33.753 31.823 -0.063 0.000 1.098 66 V HN 1.016 nan 8.190 nan 0.000 0.452 67 M N 0.200 119.748 119.600 -0.087 0.000 2.618 67 M HA 0.733 5.213 4.480 -0.000 0.000 0.281 67 M C -1.497 174.757 176.300 -0.077 0.000 1.267 67 M CA -0.824 54.423 55.300 -0.089 0.000 0.845 67 M CB 2.648 35.163 32.600 -0.141 0.000 1.732 67 M HN 0.610 nan 8.290 nan 0.000 0.461 68 K N 1.504 121.864 120.400 -0.067 0.000 2.316 68 K HA 0.716 5.036 4.320 -0.000 0.000 0.251 68 K C -1.548 175.023 176.600 -0.049 0.000 0.934 68 K CA -0.591 55.666 56.287 -0.050 0.000 0.802 68 K CB 2.751 35.228 32.500 -0.038 0.000 1.171 68 K HN 0.675 nan 8.250 nan 0.000 0.426 69 I N 2.775 123.328 120.570 -0.027 0.000 2.354 69 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 69 I C 0.840 176.967 176.117 0.017 0.000 1.007 69 I CA -0.044 61.255 61.300 -0.002 0.000 1.167 69 I CB 1.079 39.080 38.000 0.001 0.000 1.320 69 I HN 0.963 nan 8.210 nan 0.000 0.458 70 G N 6.239 115.048 108.800 0.015 0.000 2.574 70 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.286 70 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.286 70 G C 0.492 175.395 174.900 0.005 0.000 1.212 70 G CA 0.055 45.164 45.100 0.016 0.000 0.979 70 G HN 0.622 nan 8.290 nan 0.000 0.557 71 N N 1.797 120.503 118.700 0.008 0.000 2.346 71 N HA 0.261 5.001 4.740 -0.000 0.000 0.225 71 N C 1.138 176.651 175.510 0.004 0.000 1.144 71 N CA 0.892 53.944 53.050 0.003 0.000 0.837 71 N CB 0.133 38.622 38.487 0.004 0.000 1.069 71 N HN 0.919 nan 8.380 nan 0.000 0.487 72 S N -1.130 114.573 115.700 0.005 0.000 2.589 72 S HA 0.404 4.874 4.470 -0.000 0.000 0.265 72 S C 1.035 175.633 174.600 -0.003 0.000 1.342 72 S CA -0.525 57.678 58.200 0.005 0.000 1.005 72 S CB 1.152 64.357 63.200 0.008 0.000 0.909 72 S HN 0.180 nan 8.310 nan 0.000 0.555 73 G N 0.605 109.404 108.800 -0.002 0.000 2.653 73 G HA2 0.451 4.411 3.960 -0.000 0.000 0.265 73 G HA3 0.451 4.411 3.960 -0.000 0.000 0.265 73 G C 0.260 175.148 174.900 -0.019 0.000 1.237 73 G CA -0.226 44.868 45.100 -0.010 0.000 0.946 73 G HN 1.165 nan 8.290 nan 0.000 0.522 74 T N -2.025 112.510 114.554 -0.032 0.000 2.926 74 T HA 0.487 4.837 4.350 -0.000 0.000 0.307 74 T C 0.021 174.694 174.700 -0.046 0.000 1.059 74 T CA -0.073 62.000 62.100 -0.046 0.000 1.122 74 T CB 0.759 69.591 68.868 -0.061 0.000 0.972 74 T HN 0.303 nan 8.240 nan 0.000 0.545 75 I N 2.897 123.428 120.570 -0.065 0.000 2.512 75 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 75 I C -2.588 173.455 176.117 -0.123 0.000 1.069 75 I CA -2.946 58.310 61.300 -0.074 0.000 1.056 75 I CB 2.620 40.575 38.000 -0.076 0.000 1.229 75 I HN 0.423 nan 8.210 nan 0.000 0.429 76 P HA 0.033 nan 4.420 nan 0.000 0.264 76 P C 0.340 177.518 177.300 -0.202 0.000 1.193 76 P CA 0.092 63.105 63.100 -0.146 0.000 0.763 76 P CB 1.048 32.668 31.700 -0.134 0.000 0.810 77 V N 1.729 121.528 119.914 -0.192 0.000 2.911 77 V HA 0.008 4.127 4.120 -0.000 0.000 0.237 77 V C 1.099 177.081 176.094 -0.185 0.000 1.156 77 V CA 0.588 62.753 62.300 -0.225 0.000 1.180 77 V CB -0.813 30.896 31.823 -0.189 0.000 0.932 77 V HN 0.655 nan 8.190 nan 0.000 0.483 78 N N 0.535 119.135 118.700 -0.167 0.000 1.258 78 N HA -0.279 4.461 4.740 -0.000 0.000 0.141 78 N C 1.470 176.854 175.510 -0.210 0.000 0.811 78 N CA 2.650 55.597 53.050 -0.171 0.000 0.960 78 N CB -1.408 37.003 38.487 -0.125 0.000 1.205 78 N HN 0.553 nan 8.380 nan 0.000 0.527 79 T N -1.487 112.965 114.554 -0.171 0.000 3.035 79 T HA 0.404 4.754 4.350 -0.000 0.000 0.268 79 T C 1.029 175.655 174.700 -0.122 0.000 1.109 79 T CA 1.719 63.718 62.100 -0.168 0.000 1.119 79 T CB -0.179 68.617 68.868 -0.121 0.000 0.900 79 T HN 1.251 nan 8.240 nan 0.000 0.503 80 G N 0.072 108.804 108.800 -0.113 0.000 2.362 80 G HA2 0.383 4.343 3.960 -0.000 0.000 0.288 80 G HA3 0.383 4.343 3.960 -0.000 0.000 0.288 80 G C -2.285 172.559 174.900 -0.092 0.000 1.305 80 G CA -1.001 44.046 45.100 -0.088 0.000 0.910 80 G HN 0.410 nan 8.290 nan 0.000 0.518 81 L N -0.340 120.844 121.223 -0.066 0.000 2.436 81 L HA 0.644 4.984 4.340 -0.000 0.000 0.268 81 L C -1.330 175.622 176.870 0.136 0.000 0.974 81 L CA -0.662 54.145 54.840 -0.055 0.000 0.826 81 L CB 2.483 44.330 42.059 -0.354 0.000 1.291 81 L HN 0.571 nan 8.230 nan 0.000 0.406 82 F N 3.706 123.698 119.950 0.071 0.000 2.388 82 F HA 0.464 4.991 4.527 -0.000 0.000 0.358 82 F C 0.667 176.555 175.800 0.145 0.000 1.122 82 F CA -0.463 57.590 58.000 0.089 0.000 1.056 82 F CB 0.559 39.594 39.000 0.060 0.000 1.155 82 F HN 0.474 nan 8.300 nan 0.000 0.461 83 R N 3.462 123.784 120.500 -0.297 0.000 3.158 83 R HA -0.276 4.064 4.340 -0.000 0.000 0.244 83 R C -1.285 175.073 176.300 0.096 0.000 0.900 83 R CA 0.675 56.661 56.100 -0.189 0.000 0.618 83 R CB -1.516 28.557 30.300 -0.379 0.000 1.061 83 R HN 0.690 nan 8.270 nan 0.000 0.471 84 W N 0.878 122.162 121.300 -0.027 0.000 2.376 84 W HA 0.463 5.123 4.660 -0.000 0.000 0.322 84 W C -0.401 176.141 176.519 0.038 0.000 1.160 84 W CA -0.538 56.813 57.345 0.011 0.000 1.218 84 W CB 1.100 30.559 29.460 -0.001 0.000 1.205 84 W HN -0.033 nan 8.180 nan 0.000 0.559 85 V N 6.650 126.239 119.914 -0.541 0.000 2.444 85 V HA 0.589 4.709 4.120 -0.000 0.000 0.294 85 V C 0.495 175.845 176.094 -1.240 0.000 1.022 85 V CA -1.185 60.782 62.300 -0.555 0.000 0.850 85 V CB 0.553 32.225 31.823 -0.252 0.000 0.992 85 V HN 0.784 nan 8.190 nan 0.000 0.426 86 A N 7.593 129.703 122.820 -1.183 0.000 2.406 86 A HA 0.605 4.925 4.320 -0.000 0.000 0.243 86 A C -1.907 175.366 177.584 -0.518 0.000 1.082 86 A CA -0.838 50.492 52.037 -1.177 0.000 0.786 86 A CB -0.410 18.108 19.000 -0.803 0.000 1.029 86 A HN 0.692 nan 8.150 nan 0.000 0.495 87 P HA -0.012 nan 4.420 nan 0.000 0.267 87 P C -0.517 176.730 177.300 -0.088 0.000 1.201 87 P CA -0.225 62.786 63.100 -0.149 0.000 0.775 87 P CB 0.160 31.821 31.700 -0.065 0.000 0.854 88 N N 2.084 120.748 118.700 -0.060 0.000 2.357 88 N HA -0.099 4.641 4.740 -0.000 0.000 0.257 88 N C 0.455 175.961 175.510 -0.007 0.000 1.250 88 N CA 0.683 53.716 53.050 -0.028 0.000 0.862 88 N CB -0.917 37.554 38.487 -0.026 0.000 1.066 88 N HN 0.412 nan 8.380 nan 0.000 0.468 89 N N -1.866 116.841 118.700 0.012 0.000 2.782 89 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 89 N C -1.253 174.279 175.510 0.037 0.000 1.101 89 N CA 0.340 53.404 53.050 0.022 0.000 0.764 89 N CB -1.153 37.340 38.487 0.010 0.000 1.122 89 N HN 0.201 nan 8.380 nan 0.000 0.561 90 V N 1.146 121.092 119.914 0.053 0.000 2.394 90 V HA 0.522 4.642 4.120 -0.000 0.000 0.282 90 V C 0.341 176.539 176.094 0.172 0.000 1.031 90 V CA -0.067 62.273 62.300 0.067 0.000 0.881 90 V CB 1.438 33.270 31.823 0.014 0.000 0.982 90 V HN 0.284 nan 8.190 nan 0.000 0.451 91 Q N 3.986 123.882 119.800 0.160 0.000 2.633 91 Q HA 0.788 5.128 4.340 -0.000 0.000 0.289 91 Q C -0.348 175.732 176.000 0.133 0.000 0.940 91 Q CA -0.428 55.509 55.803 0.224 0.000 0.785 91 Q CB 2.404 31.227 28.738 0.142 0.000 1.467 91 Q HN 1.177 nan 8.270 nan 0.000 0.401 92 G N -0.140 108.737 108.800 0.130 0.000 2.343 92 G HA2 0.392 4.352 3.960 -0.000 0.000 0.562 92 G HA3 0.392 4.352 3.960 -0.000 0.000 0.562 92 G C -1.071 173.868 174.900 0.065 0.000 1.269 92 G CA -0.382 44.759 45.100 0.068 0.000 1.011 92 G HN 1.231 nan 8.290 nan 0.000 0.498 93 A N -0.487 122.345 122.820 0.020 0.000 2.462 93 A HA 0.592 4.912 4.320 -0.000 0.000 0.243 93 A C 0.705 178.271 177.584 -0.030 0.000 1.076 93 A CA 0.187 52.216 52.037 -0.013 0.000 0.773 93 A CB -0.136 18.840 19.000 -0.039 0.000 1.010 93 A HN 1.089 nan 8.150 nan 0.000 0.493 94 I N 2.181 122.711 120.570 -0.068 0.000 2.352 94 I HA 0.211 4.380 4.170 -0.000 0.000 0.290 94 I C 0.112 176.121 176.117 -0.181 0.000 1.036 94 I CA 0.130 61.364 61.300 -0.111 0.000 1.336 94 I CB 1.121 39.050 38.000 -0.118 0.000 1.407 94 I HN 0.520 nan 8.210 nan 0.000 0.497 95 T N 7.510 121.983 114.554 -0.136 0.000 2.779 95 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 95 T C -0.141 174.496 174.700 -0.105 0.000 0.987 95 T CA -0.496 61.526 62.100 -0.130 0.000 0.966 95 T CB 1.155 69.974 68.868 -0.082 0.000 0.933 95 T HN 0.273 nan 8.240 nan 0.000 0.442 96 L N 4.280 125.446 121.223 -0.095 0.000 2.325 96 L HA 0.687 5.027 4.340 -0.000 0.000 0.279 96 L C -0.409 176.492 176.870 0.051 0.000 1.054 96 L CA -0.762 54.066 54.840 -0.019 0.000 0.804 96 L CB 1.028 43.097 42.059 0.018 0.000 1.200 96 L HN 0.510 nan 8.230 nan 0.000 0.436 97 I N 1.537 122.163 120.570 0.092 0.000 2.656 97 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 97 I C -1.085 175.182 176.117 0.250 0.000 1.144 97 I CA -0.786 60.604 61.300 0.150 0.000 1.038 97 I CB 2.099 40.154 38.000 0.092 0.000 1.244 97 I HN 0.371 nan 8.210 nan 0.000 0.420 98 Y N 4.689 125.115 120.300 0.210 0.000 2.442 98 Y HA 0.149 4.699 4.550 -0.000 0.000 0.330 98 Y C 0.505 176.534 175.900 0.216 0.000 1.129 98 Y CA 0.197 58.433 58.100 0.227 0.000 1.365 98 Y CB 0.531 39.105 38.460 0.190 0.000 1.233 98 Y HN 0.526 nan 8.280 nan 0.000 0.529 99 N N 4.961 123.538 118.700 -0.205 0.000 2.401 99 N HA 0.141 4.881 4.740 -0.000 0.000 0.255 99 N C -1.336 174.009 175.510 -0.275 0.000 1.110 99 N CA 0.257 53.204 53.050 -0.171 0.000 0.949 99 N CB 0.150 38.516 38.487 -0.202 0.000 1.110 99 N HN 0.738 nan 8.380 nan 0.000 0.490 100 D N 1.114 121.420 120.400 -0.157 0.000 2.759 100 D HA 0.347 4.987 4.640 -0.000 0.000 0.321 100 D C -1.189 175.063 176.300 -0.080 0.000 1.267 100 D CA -0.445 53.382 54.000 -0.288 0.000 0.933 100 D CB 1.470 41.842 40.800 -0.714 0.000 1.431 100 D HN 0.062 nan 8.370 nan 0.000 0.504 101 V N 2.216 122.100 119.914 -0.050 0.000 2.498 101 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 101 V C -1.954 174.268 176.094 0.213 0.000 1.048 101 V CA -1.314 61.031 62.300 0.074 0.000 0.967 101 V CB 1.147 33.004 31.823 0.055 0.000 0.988 101 V HN 0.448 nan 8.190 nan 0.000 0.473 102 P HA 0.143 nan 4.420 nan 0.000 0.265 102 P C 0.971 178.380 177.300 0.182 0.000 1.187 102 P CA 1.403 64.636 63.100 0.222 0.000 0.766 102 P CB 0.455 32.220 31.700 0.109 0.000 0.820 103 G N 2.076 110.990 108.800 0.189 0.000 2.184 103 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 103 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 103 G C 0.629 175.631 174.900 0.169 0.000 0.975 103 G CA 0.650 45.837 45.100 0.145 0.000 0.642 103 G HN 0.758 nan 8.290 nan 0.000 0.536 104 T N -3.349 111.344 114.554 0.233 0.000 3.200 104 T HA 0.441 4.791 4.350 -0.000 0.000 0.284 104 T C 1.341 176.117 174.700 0.126 0.000 1.009 104 T CA 0.443 62.630 62.100 0.144 0.000 0.907 104 T CB -0.045 68.874 68.868 0.085 0.000 1.120 104 T HN 0.221 nan 8.240 nan 0.000 0.534 105 Y N 1.518 121.860 120.300 0.069 0.000 2.516 105 Y HA 0.315 4.865 4.550 -0.000 0.000 0.291 105 Y C 2.528 178.445 175.900 0.029 0.000 1.131 105 Y CA 0.567 58.705 58.100 0.064 0.000 1.281 105 Y CB -0.402 38.092 38.460 0.056 0.000 1.013 105 Y HN 0.462 nan 8.280 nan 0.000 0.554 106 G N 0.484 109.379 108.800 0.158 0.000 2.471 106 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 106 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 106 G C 1.266 176.194 174.900 0.047 0.000 1.125 106 G CA 0.965 46.118 45.100 0.088 0.000 0.775 106 G HN 0.460 nan 8.290 nan 0.000 0.548 107 N N 0.356 119.078 118.700 0.038 0.000 2.251 107 N HA 0.065 4.805 4.740 -0.000 0.000 0.217 107 N C -0.278 175.221 175.510 -0.018 0.000 1.124 107 N CA -0.462 52.593 53.050 0.008 0.000 0.843 107 N CB -0.233 38.260 38.487 0.011 0.000 1.024 107 N HN -0.005 nan 8.380 nan 0.000 0.501 108 N N 0.567 119.252 118.700 -0.026 0.000 2.493 108 N HA 0.351 5.091 4.740 -0.000 0.000 0.275 108 N C -0.231 175.211 175.510 -0.113 0.000 1.186 108 N CA -0.216 52.782 53.050 -0.087 0.000 0.978 108 N CB 1.469 39.863 38.487 -0.155 0.000 1.184 108 N HN 0.414 nan 8.380 nan 0.000 0.487 109 S N -1.648 113.960 115.700 -0.154 0.000 2.607 109 S HA 0.862 5.332 4.470 -0.000 0.000 0.273 109 S C 0.093 174.592 174.600 -0.169 0.000 1.148 109 S CA -0.169 57.953 58.200 -0.130 0.000 0.833 109 S CB 1.453 64.608 63.200 -0.076 0.000 1.130 109 S HN 0.967 nan 8.310 nan 0.000 0.470 110 G N 0.551 109.273 108.800 -0.130 0.000 2.741 110 G HA2 0.353 4.313 3.960 -0.000 0.000 0.222 110 G HA3 0.353 4.313 3.960 -0.000 0.000 0.222 110 G C -0.204 174.556 174.900 -0.234 0.000 1.364 110 G CA 0.257 45.283 45.100 -0.125 0.000 0.866 110 G HN 2.539 nan 8.290 nan 0.000 0.555 111 S N -1.720 113.832 115.700 -0.248 0.000 2.615 111 S HA 0.775 5.244 4.470 -0.000 0.000 0.268 111 S C -1.311 173.120 174.600 -0.282 0.000 1.146 111 S CA -0.733 57.278 58.200 -0.316 0.000 0.818 111 S CB 1.632 64.765 63.200 -0.111 0.000 1.111 111 S HN 1.549 nan 8.310 nan 0.000 0.465 112 F N 1.417 121.419 119.950 0.087 0.000 2.480 112 F HA 0.757 5.284 4.527 -0.000 0.000 0.329 112 F C 0.791 176.625 175.800 0.058 0.000 1.091 112 F CA -0.943 57.096 58.000 0.066 0.000 0.972 112 F CB 2.049 41.102 39.000 0.088 0.000 1.150 112 F HN 0.698 nan 8.300 nan 0.000 0.467 113 S N 2.174 118.008 115.700 0.223 0.000 2.457 113 S HA 0.777 5.247 4.470 -0.000 0.000 0.289 113 S C -1.067 173.596 174.600 0.105 0.000 1.163 113 S CA -0.401 57.863 58.200 0.107 0.000 1.078 113 S CB 0.460 63.689 63.200 0.048 0.000 0.987 113 S HN 0.401 nan 8.310 nan 0.000 0.482 114 V N 6.013 125.984 119.914 0.096 0.000 2.638 114 V HA 0.506 4.626 4.120 -0.000 0.000 0.306 114 V C -0.442 175.710 176.094 0.097 0.000 1.052 114 V CA -1.084 61.309 62.300 0.155 0.000 0.885 114 V CB 2.034 34.050 31.823 0.321 0.000 0.999 114 V HN 0.855 nan 8.190 nan 0.000 0.424 115 N N 4.281 123.039 118.700 0.096 0.000 2.400 115 N HA 0.664 5.404 4.740 -0.000 0.000 0.288 115 N C -1.152 174.468 175.510 0.182 0.000 1.024 115 N CA -0.322 52.786 53.050 0.097 0.000 0.894 115 N CB 2.542 41.052 38.487 0.040 0.000 1.173 115 N HN 0.561 nan 8.380 nan 0.000 0.487 116 I N 0.650 121.384 120.570 0.274 0.000 2.465 116 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 116 I C 0.516 176.734 176.117 0.169 0.000 1.014 116 I CA -0.885 60.541 61.300 0.210 0.000 1.093 116 I CB 2.190 40.322 38.000 0.220 0.000 1.267 116 I HN 0.364 nan 8.210 nan 0.000 0.431 117 G N 4.470 113.336 108.800 0.110 0.000 2.519 117 G HA2 0.533 4.493 3.960 -0.000 0.000 0.307 117 G HA3 0.533 4.493 3.960 -0.000 0.000 0.307 117 G C -1.186 173.759 174.900 0.075 0.000 1.266 117 G CA -0.734 44.418 45.100 0.086 0.000 0.970 117 G HN 0.452 nan 8.290 nan 0.000 0.481 118 K N 1.456 121.893 120.400 0.062 0.000 2.234 118 K HA 0.253 4.573 4.320 -0.000 0.000 0.282 118 K C -0.679 175.931 176.600 0.016 0.000 1.039 118 K CA -0.539 55.776 56.287 0.046 0.000 0.928 118 K CB 1.321 33.839 32.500 0.030 0.000 1.039 118 K HN 0.460 nan 8.250 nan 0.000 0.470 119 D N 2.092 122.493 120.400 0.002 0.000 2.423 119 D HA 0.072 4.712 4.640 -0.000 0.000 0.255 119 D C 0.235 176.522 176.300 -0.022 0.000 1.174 119 D CA -0.306 53.678 54.000 -0.028 0.000 1.008 119 D CB 0.851 41.611 40.800 -0.066 0.000 1.101 119 D HN 0.319 nan 8.370 nan 0.000 0.516 120 Q N -0.073 119.710 119.800 -0.028 0.000 2.392 120 Q HA 0.335 4.675 4.340 -0.000 0.000 0.262 120 Q C -0.051 175.934 176.000 -0.024 0.000 1.003 120 Q CA 0.197 55.987 55.803 -0.022 0.000 0.888 120 Q CB 0.889 29.617 28.738 -0.017 0.000 1.260 120 Q HN 0.497 nan 8.270 nan 0.000 0.435 121 S N 0.000 115.686 115.700 -0.024 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 121 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 121 S CB 0.000 63.181 63.200 -0.033 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517