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 1x2w_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcPSGWSSYE GHcYKPFKLY KTWDDAERFc TEQAKGGHLV SIESAGEADF DATA SEQUENCE VAQLVTENIQ NTKSYVWIGL RVQGKEKQCS SEWSDGSSVS YENWIEAESK DATA SEQUENCE TcLGLEKETG FRKWVNIYcG QQNPFVcEA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.328 176.300 0.047 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.803 40.800 0.004 0.000 0.688 2 c N 1.194 119.806 118.600 0.019 0.000 0.168 2 c HA 0.036 4.577 4.570 -0.047 0.000 0.017 2 c C -2.472 171.650 174.090 0.054 0.000 0.171 2 c CA -0.868 55.480 56.329 0.031 0.000 0.499 2 c CB -1.557 41.047 42.510 0.157 0.000 3.212 2 c HN 0.475 nan 8.230 nan 0.000 1.118 3 P HA 0.239 nan 4.420 nan 0.000 0.269 3 P C -0.236 177.208 177.300 0.240 0.000 1.215 3 P CA 0.207 63.348 63.100 0.067 0.000 0.780 3 P CB 0.455 32.124 31.700 -0.051 0.000 0.898 4 S N 1.417 117.223 115.700 0.178 0.000 2.626 4 S HA 0.274 4.716 4.470 -0.047 0.000 0.303 4 S C 1.517 176.253 174.600 0.226 0.000 1.256 4 S CA 1.117 59.414 58.200 0.162 0.000 1.069 4 S CB -0.618 62.644 63.200 0.103 0.000 0.807 4 S HN 0.921 nan 8.310 nan 0.000 0.500 5 G N 2.405 111.294 108.800 0.149 0.000 2.284 5 G HA2 -0.206 3.726 3.960 -0.047 0.000 0.216 5 G HA3 -0.206 3.726 3.960 -0.047 0.000 0.216 5 G C -0.279 174.593 174.900 -0.046 0.000 1.009 5 G CA -0.431 44.683 45.100 0.022 0.000 0.625 5 G HN 0.591 nan 8.290 nan 0.000 0.501 6 W N 1.691 123.017 121.300 0.043 0.000 2.448 6 W HA 0.776 5.407 4.660 -0.048 0.000 0.339 6 W C 0.364 176.964 176.519 0.136 0.000 1.124 6 W CA -0.276 57.125 57.345 0.092 0.000 1.262 6 W CB 1.558 31.081 29.460 0.104 0.000 1.251 6 W HN 0.159 nan 8.180 nan 0.000 0.597 7 S N 0.740 116.715 115.700 0.459 0.000 2.532 7 S HA 0.587 5.029 4.470 -0.047 0.000 0.301 7 S C -0.407 174.529 174.600 0.560 0.000 1.083 7 S CA -0.970 57.495 58.200 0.443 0.000 1.025 7 S CB 1.416 64.870 63.200 0.423 0.000 1.056 7 S HN 0.374 nan 8.310 nan 0.000 0.494 8 S N 1.618 117.549 115.700 0.385 0.000 2.565 8 S HA 0.756 5.198 4.470 -0.047 0.000 0.290 8 S C -1.196 173.434 174.600 0.049 0.000 1.150 8 S CA -0.589 57.772 58.200 0.267 0.000 1.058 8 S CB 0.887 64.169 63.200 0.138 0.000 1.032 8 S HN 0.752 nan 8.310 nan 0.000 0.510 9 Y N 0.719 120.938 120.300 -0.134 0.000 2.299 9 Y HA 0.239 4.761 4.550 -0.047 0.000 0.318 9 Y C -0.844 175.015 175.900 -0.068 0.000 1.205 9 Y CA -0.552 57.285 58.100 -0.439 0.000 1.106 9 Y CB 0.769 38.418 38.460 -1.352 0.000 1.246 9 Y HN 1.015 nan 8.280 nan 0.000 0.415 10 E N 4.574 124.390 120.200 -0.639 0.000 2.173 10 E HA -0.247 4.075 4.350 -0.047 0.000 0.160 10 E C 1.155 177.655 176.600 -0.167 0.000 1.581 10 E CA 1.289 57.434 56.400 -0.425 0.000 0.618 10 E CB -1.106 28.250 29.700 -0.574 0.000 1.049 10 E HN 1.308 nan 8.360 nan 0.000 0.311 11 G N 0.419 109.123 108.800 -0.160 0.000 2.184 11 G HA2 -0.346 3.586 3.960 -0.047 0.000 0.264 11 G HA3 -0.346 3.586 3.960 -0.047 0.000 0.264 11 G C -0.009 174.672 174.900 -0.366 0.000 0.975 11 G CA 0.953 45.909 45.100 -0.240 0.000 0.642 11 G HN 0.656 nan 8.290 nan 0.000 0.536 12 H N -1.510 117.577 119.070 0.028 0.000 2.771 12 H HA 0.709 5.237 4.556 -0.046 0.000 0.367 12 H C -0.345 175.006 175.328 0.038 0.000 1.172 12 H CA -0.349 55.684 56.048 -0.026 0.000 1.186 12 H CB 1.863 31.553 29.762 -0.120 0.000 1.790 12 H HN 0.292 nan 8.280 nan 0.000 0.556 13 c N 2.286 120.919 118.600 0.055 0.000 2.379 13 c HA 0.522 5.063 4.570 -0.047 0.000 0.323 13 c C -1.121 173.161 174.090 0.318 0.000 1.262 13 c CA -0.855 55.623 56.329 0.248 0.000 1.581 13 c CB -0.752 41.805 42.510 0.079 0.000 2.221 13 c HN 0.601 nan 8.230 nan 0.000 0.497 14 Y N 0.851 121.534 120.300 0.638 0.000 2.536 14 Y HA 0.711 5.233 4.550 -0.048 0.000 0.347 14 Y C 0.033 176.038 175.900 0.176 0.000 1.000 14 Y CA -1.043 57.355 58.100 0.497 0.000 1.051 14 Y CB 1.370 40.064 38.460 0.390 0.000 1.259 14 Y HN 0.558 nan 8.280 nan 0.000 0.468 15 K N 3.743 124.120 120.400 -0.038 0.000 2.588 15 K HA 0.396 4.688 4.320 -0.047 0.000 0.250 15 K C -3.401 172.899 176.600 -0.500 0.000 0.972 15 K CA -1.893 54.048 56.287 -0.576 0.000 0.821 15 K CB 2.255 33.860 32.500 -1.492 0.000 1.249 15 K HN 0.303 nan 8.250 nan 0.000 0.442 16 P HA 0.301 nan 4.420 nan 0.000 0.282 16 P C -1.137 175.611 177.300 -0.921 0.000 1.249 16 P CA -0.379 62.411 63.100 -0.517 0.000 0.806 16 P CB 0.623 32.076 31.700 -0.412 0.000 0.984 17 F N 1.055 120.630 119.950 -0.625 0.000 2.536 17 F HA 0.340 4.839 4.527 -0.047 0.000 0.322 17 F C 1.138 176.478 175.800 -0.767 0.000 1.144 17 F CA -0.595 56.956 58.000 -0.748 0.000 0.924 17 F CB 2.480 40.800 39.000 -1.134 0.000 1.181 17 F HN 0.125 nan 8.300 nan 0.000 0.438 18 K N 5.526 125.679 120.400 -0.412 0.000 2.751 18 K HA 0.400 4.692 4.320 -0.047 0.000 0.252 18 K C -1.182 175.128 176.600 -0.482 0.000 1.277 18 K CA 0.092 56.116 56.287 -0.438 0.000 1.226 18 K CB -0.219 32.100 32.500 -0.302 0.000 1.658 18 K HN 0.665 nan 8.250 nan 0.000 0.303 19 L N 2.146 123.052 121.223 -0.528 0.000 2.346 19 L HA 0.369 4.681 4.340 -0.047 0.000 0.276 19 L C -0.881 175.809 176.870 -0.300 0.000 1.006 19 L CA -1.246 53.387 54.840 -0.346 0.000 0.817 19 L CB 1.345 43.263 42.059 -0.234 0.000 1.272 19 L HN 0.201 nan 8.230 nan 0.000 0.421 20 Y N 2.612 122.952 120.300 0.067 0.000 2.404 20 Y HA 0.465 4.986 4.550 -0.049 0.000 0.344 20 Y C 0.012 175.985 175.900 0.120 0.000 0.970 20 Y CA -0.426 57.733 58.100 0.099 0.000 1.180 20 Y CB 0.712 39.199 38.460 0.046 0.000 1.138 20 Y HN 0.380 nan 8.280 nan 0.000 0.510 21 K N 0.593 121.172 120.400 0.299 0.000 2.509 21 K HA 0.464 4.755 4.320 -0.047 0.000 0.266 21 K C -0.460 176.341 176.600 0.336 0.000 0.987 21 K CA -1.152 55.249 56.287 0.189 0.000 0.868 21 K CB 1.905 34.384 32.500 -0.035 0.000 1.421 21 K HN 0.561 nan 8.250 nan 0.000 0.444 22 T N -2.519 112.138 114.554 0.171 0.000 2.766 22 T HA 0.019 4.340 4.350 -0.047 0.000 0.295 22 T C 0.906 175.535 174.700 -0.118 0.000 1.024 22 T CA -0.388 61.814 62.100 0.171 0.000 1.018 22 T CB 0.493 69.375 68.868 0.022 0.000 1.002 22 T HN 0.794 nan 8.240 nan 0.000 0.532 23 W N 0.961 121.857 121.300 -0.673 0.000 2.338 23 W HA -0.117 4.521 4.660 -0.037 0.000 0.304 23 W C 1.588 177.687 176.519 -0.699 0.000 1.212 23 W CA 1.797 58.357 57.345 -1.308 0.000 1.264 23 W CB -0.293 28.378 29.460 -1.314 0.000 1.142 23 W HN 0.765 nan 8.180 nan 0.000 0.512 24 D N -0.081 120.204 120.400 -0.190 0.000 2.117 24 D HA -0.182 4.430 4.640 -0.047 0.000 0.198 24 D C 1.614 177.726 176.300 -0.313 0.000 0.982 24 D CA 1.699 55.595 54.000 -0.173 0.000 0.828 24 D CB -0.683 40.108 40.800 -0.015 0.000 0.967 24 D HN 0.194 nan 8.370 nan 0.000 0.464 25 D N 0.576 120.819 120.400 -0.261 0.000 2.178 25 D HA -0.044 4.568 4.640 -0.047 0.000 0.202 25 D C 1.972 178.051 176.300 -0.369 0.000 0.974 25 D CA 0.780 54.645 54.000 -0.224 0.000 0.841 25 D CB -0.078 40.644 40.800 -0.130 0.000 0.953 25 D HN 0.112 nan 8.370 nan 0.000 0.478 26 A N 1.112 123.552 122.820 -0.634 0.000 1.841 26 A HA -0.193 4.099 4.320 -0.047 0.000 0.214 26 A C 2.170 179.254 177.584 -0.834 0.000 1.195 26 A CA 1.817 53.217 52.037 -1.062 0.000 0.611 26 A CB -0.569 17.676 19.000 -1.258 0.000 0.835 26 A HN 0.145 nan 8.150 nan 0.000 0.443 27 E N 0.390 120.027 120.200 -0.939 0.000 2.085 27 E HA -0.247 4.074 4.350 -0.047 0.000 0.194 27 E C 2.121 178.480 176.600 -0.402 0.000 0.994 27 E CA 1.958 57.900 56.400 -0.764 0.000 0.801 27 E CB -0.316 28.666 29.700 -1.196 0.000 0.743 27 E HN 0.592 nan 8.360 nan 0.000 0.453 28 R N -0.994 119.304 120.500 -0.336 0.000 2.075 28 R HA -0.120 4.191 4.340 -0.047 0.000 0.232 28 R C 2.324 178.524 176.300 -0.166 0.000 1.126 28 R CA 1.436 57.417 56.100 -0.198 0.000 0.963 28 R CB -0.713 29.500 30.300 -0.145 0.000 0.858 28 R HN 0.328 nan 8.270 nan 0.000 0.435 29 F N 0.805 120.567 119.950 -0.314 0.000 2.134 29 F HA -0.233 4.265 4.527 -0.048 0.000 0.299 29 F C 2.038 177.696 175.800 -0.237 0.000 1.097 29 F CA 1.581 59.419 58.000 -0.270 0.000 1.264 29 F CB -0.511 38.294 39.000 -0.326 0.000 1.001 29 F HN 0.090 nan 8.300 nan 0.000 0.479 30 c N 0.477 119.014 118.600 -0.106 0.000 2.422 30 c HA -0.173 4.369 4.570 -0.047 0.000 0.279 30 c C 2.910 176.901 174.090 -0.165 0.000 1.305 30 c CA 1.793 58.077 56.329 -0.074 0.000 1.757 30 c CB -1.613 40.904 42.510 0.012 0.000 1.962 30 c HN 0.725 nan 8.230 nan 0.000 0.499 31 T N -1.252 113.164 114.554 -0.231 0.000 2.962 31 T HA -0.101 4.220 4.350 -0.047 0.000 0.270 31 T C 1.377 175.940 174.700 -0.228 0.000 1.088 31 T CA 1.322 63.262 62.100 -0.267 0.000 1.127 31 T CB -0.283 68.438 68.868 -0.245 0.000 0.883 31 T HN 0.517 nan 8.240 nan 0.000 0.493 32 E N 0.565 120.601 120.200 -0.274 0.000 2.442 32 E HA 0.061 4.383 4.350 -0.047 0.000 0.195 32 E C 2.088 178.531 176.600 -0.261 0.000 1.030 32 E CA 0.237 56.474 56.400 -0.272 0.000 0.869 32 E CB 0.044 29.547 29.700 -0.327 0.000 0.857 32 E HN 0.542 nan 8.360 nan 0.000 0.505 33 Q N -0.235 119.417 119.800 -0.247 0.000 2.331 33 Q HA 0.182 4.494 4.340 -0.047 0.000 0.203 33 Q C 0.531 176.611 176.000 0.135 0.000 0.944 33 Q CA 0.281 56.069 55.803 -0.025 0.000 0.892 33 Q CB 0.790 29.591 28.738 0.106 0.000 0.983 33 Q HN 0.100 nan 8.270 nan 0.000 0.482 34 A N 0.030 122.841 122.820 -0.015 0.000 2.608 34 A HA 0.446 4.738 4.320 -0.047 0.000 0.292 34 A C -1.244 176.242 177.584 -0.162 0.000 1.066 34 A CA -0.821 51.130 52.037 -0.143 0.000 0.676 34 A CB 1.048 19.833 19.000 -0.360 0.000 1.277 34 A HN -0.003 nan 8.150 nan 0.000 0.413 35 K N 0.533 120.832 120.400 -0.170 0.000 2.447 35 K HA 0.391 4.683 4.320 -0.047 0.000 0.281 35 K C 1.125 177.637 176.600 -0.147 0.000 1.031 35 K CA 1.536 57.738 56.287 -0.142 0.000 1.019 35 K CB 0.041 32.469 32.500 -0.121 0.000 0.918 35 K HN 2.150 nan 8.250 nan 0.000 0.476 36 G N 2.746 111.455 108.800 -0.152 0.000 2.160 36 G HA2 -0.233 3.699 3.960 -0.047 0.000 0.251 36 G HA3 -0.233 3.699 3.960 -0.047 0.000 0.251 36 G C 0.310 175.072 174.900 -0.231 0.000 1.008 36 G CA -0.078 44.936 45.100 -0.144 0.000 0.724 36 G HN 0.910 nan 8.290 nan 0.000 0.514 37 G N -0.765 107.855 108.800 -0.299 0.000 2.467 37 G HA2 0.582 4.514 3.960 -0.047 0.000 0.257 37 G HA3 0.582 4.514 3.960 -0.047 0.000 0.257 37 G C -0.278 174.319 174.900 -0.505 0.000 1.227 37 G CA -0.119 44.840 45.100 -0.234 0.000 0.835 37 G HN 0.490 nan 8.290 nan 0.000 0.556 38 H N -0.022 119.063 119.070 0.026 0.000 2.960 38 H HA 0.253 4.780 4.556 -0.047 0.000 0.323 38 H C -0.471 174.865 175.328 0.013 0.000 1.326 38 H CA -0.686 55.348 56.048 -0.023 0.000 1.124 38 H CB 1.300 31.049 29.762 -0.022 0.000 1.853 38 H HN 0.299 nan 8.280 nan 0.000 0.536 39 L N 1.335 122.613 121.223 0.092 0.000 2.456 39 L HA 0.031 4.343 4.340 -0.047 0.000 0.272 39 L C 0.903 177.863 176.870 0.150 0.000 1.189 39 L CA -0.246 54.638 54.840 0.073 0.000 0.846 39 L CB 0.707 42.700 42.059 -0.110 0.000 1.111 39 L HN 0.246 nan 8.230 nan 0.000 0.475 40 V N 3.866 123.906 119.914 0.209 0.000 2.644 40 V HA -0.036 4.055 4.120 -0.047 0.000 0.305 40 V C 0.488 176.670 176.094 0.146 0.000 1.053 40 V CA 0.182 62.616 62.300 0.223 0.000 1.186 40 V CB 1.047 33.056 31.823 0.311 0.000 0.895 40 V HN 0.885 nan 8.190 nan 0.000 0.490 41 S N 7.440 123.213 115.700 0.120 0.000 2.472 41 S HA 0.683 5.125 4.470 -0.047 0.000 0.303 41 S C -0.730 173.948 174.600 0.131 0.000 1.099 41 S CA -0.860 57.376 58.200 0.059 0.000 1.077 41 S CB 1.441 64.648 63.200 0.012 0.000 1.031 41 S HN 0.613 nan 8.310 nan 0.000 0.487 42 I N 2.631 123.275 120.570 0.123 0.000 2.371 42 I HA 0.313 4.454 4.170 -0.047 0.000 0.282 42 I C 0.406 176.702 176.117 0.298 0.000 1.031 42 I CA -0.236 61.220 61.300 0.261 0.000 1.180 42 I CB 1.074 39.313 38.000 0.399 0.000 1.336 42 I HN 0.814 nan 8.210 nan 0.000 0.467 43 E N 4.174 124.521 120.200 0.246 0.000 2.501 43 E HA 0.142 4.464 4.350 -0.047 0.000 0.200 43 E C -0.115 176.608 176.600 0.205 0.000 1.016 43 E CA -0.154 56.376 56.400 0.217 0.000 0.921 43 E CB 0.607 30.405 29.700 0.163 0.000 1.034 43 E HN 0.681 nan 8.360 nan 0.000 0.468 44 S N -1.589 114.243 115.700 0.220 0.000 2.578 44 S HA 0.507 4.949 4.470 -0.047 0.000 0.272 44 S C 0.513 175.211 174.600 0.164 0.000 1.145 44 S CA -0.399 57.907 58.200 0.177 0.000 0.835 44 S CB 1.154 64.465 63.200 0.185 0.000 1.104 44 S HN -0.030 nan 8.310 nan 0.000 0.458 45 A N 1.617 124.507 122.820 0.116 0.000 1.902 45 A HA 0.224 4.515 4.320 -0.047 0.000 0.217 45 A C 2.109 179.754 177.584 0.102 0.000 1.181 45 A CA 2.151 54.240 52.037 0.086 0.000 0.623 45 A CB -1.702 17.331 19.000 0.055 0.000 0.818 45 A HN 1.608 nan 8.150 nan 0.000 0.443 46 G N -0.522 108.364 108.800 0.144 0.000 2.440 46 G HA2 -0.283 3.649 3.960 -0.047 0.000 0.218 46 G HA3 -0.283 3.649 3.960 -0.047 0.000 0.218 46 G C 1.493 176.444 174.900 0.086 0.000 1.154 46 G CA 1.158 46.368 45.100 0.183 0.000 0.767 46 G HN 0.679 nan 8.290 nan 0.000 0.552 47 E N 0.412 120.723 120.200 0.184 0.000 2.106 47 E HA 0.015 4.337 4.350 -0.047 0.000 0.192 47 E C 2.734 179.350 176.600 0.027 0.000 0.984 47 E CA 0.884 57.333 56.400 0.082 0.000 0.806 47 E CB -0.227 29.665 29.700 0.321 0.000 0.750 47 E HN 0.341 nan 8.360 nan 0.000 0.458 48 A N 1.012 123.895 122.820 0.105 0.000 1.933 48 A HA -0.222 4.070 4.320 -0.047 0.000 0.218 48 A C 1.875 179.482 177.584 0.039 0.000 1.175 48 A CA 1.841 53.950 52.037 0.120 0.000 0.628 48 A CB -0.620 18.470 19.000 0.151 0.000 0.814 48 A HN 0.442 nan 8.150 nan 0.000 0.444 49 D N -1.235 119.169 120.400 0.006 0.000 2.084 49 D HA -0.197 4.415 4.640 -0.047 0.000 0.194 49 D C 1.663 177.906 176.300 -0.096 0.000 0.990 49 D CA 1.522 55.510 54.000 -0.021 0.000 0.826 49 D CB -0.343 40.458 40.800 0.002 0.000 0.971 49 D HN 0.315 nan 8.370 nan 0.000 0.453 50 F N 0.394 120.125 119.950 -0.365 0.000 2.154 50 F HA -0.179 4.320 4.527 -0.048 0.000 0.301 50 F C 1.998 177.568 175.800 -0.383 0.000 1.087 50 F CA 1.137 58.834 58.000 -0.504 0.000 1.274 50 F CB -0.274 38.067 39.000 -1.099 0.000 1.009 50 F HN -0.048 nan 8.300 nan 0.000 0.485 51 V N 0.001 119.711 119.914 -0.341 0.000 2.379 51 V HA -0.199 3.892 4.120 -0.047 0.000 0.245 51 V C 2.715 178.652 176.094 -0.262 0.000 1.044 51 V CA 1.522 63.632 62.300 -0.318 0.000 1.036 51 V CB -1.402 30.381 31.823 -0.066 0.000 0.664 51 V HN 0.433 nan 8.190 nan 0.000 0.453 52 A N -0.102 122.643 122.820 -0.126 0.000 1.908 52 A HA -0.313 3.978 4.320 -0.047 0.000 0.218 52 A C 2.282 179.786 177.584 -0.133 0.000 1.181 52 A CA 2.199 54.214 52.037 -0.036 0.000 0.627 52 A CB -0.600 18.443 19.000 0.072 0.000 0.818 52 A HN 0.625 nan 8.150 nan 0.000 0.445 53 Q N -0.571 119.106 119.800 -0.206 0.000 2.050 53 Q HA -0.205 4.106 4.340 -0.047 0.000 0.202 53 Q C 2.042 177.851 176.000 -0.320 0.000 0.980 53 Q CA 1.956 57.622 55.803 -0.228 0.000 0.840 53 Q CB -0.370 28.220 28.738 -0.247 0.000 0.898 53 Q HN 0.510 nan 8.270 nan 0.000 0.424 54 L N 0.748 121.678 121.223 -0.488 0.000 2.042 54 L HA -0.150 4.162 4.340 -0.047 0.000 0.210 54 L C 2.319 178.959 176.870 -0.384 0.000 1.076 54 L CA 1.416 55.971 54.840 -0.475 0.000 0.749 54 L CB -0.515 41.182 42.059 -0.604 0.000 0.893 54 L HN 0.114 nan 8.230 nan 0.000 0.432 55 V N -0.941 118.722 119.914 -0.418 0.000 2.307 55 V HA -0.282 3.810 4.120 -0.047 0.000 0.245 55 V C 2.462 178.231 176.094 -0.542 0.000 1.045 55 V CA 2.167 64.137 62.300 -0.550 0.000 1.024 55 V CB -1.073 30.265 31.823 -0.808 0.000 0.651 55 V HN 0.530 nan 8.190 nan 0.000 0.449 56 T N -0.120 114.196 114.554 -0.396 0.000 2.665 56 T HA -0.213 4.109 4.350 -0.047 0.000 0.268 56 T C 1.757 176.377 174.700 -0.135 0.000 1.035 56 T CA 1.712 63.723 62.100 -0.148 0.000 1.151 56 T CB -0.250 68.618 68.868 -0.000 0.000 0.862 56 T HN 0.483 nan 8.240 nan 0.000 0.438 57 E N 0.637 120.736 120.200 -0.167 0.000 2.385 57 E HA 0.094 4.416 4.350 -0.047 0.000 0.194 57 E C 1.560 178.061 176.600 -0.164 0.000 1.013 57 E CA 0.435 56.751 56.400 -0.141 0.000 0.866 57 E CB -0.027 29.593 29.700 -0.133 0.000 0.832 57 E HN 0.517 nan 8.360 nan 0.000 0.500 58 N N -0.034 118.533 118.700 -0.221 0.000 2.257 58 N HA 0.155 4.866 4.740 -0.047 0.000 0.200 58 N C 0.233 175.593 175.510 -0.250 0.000 1.163 58 N CA 0.121 53.031 53.050 -0.234 0.000 0.891 58 N CB 1.639 39.962 38.487 -0.273 0.000 1.067 58 N HN 0.086 nan 8.380 nan 0.000 0.497 59 I N 2.014 122.418 120.570 -0.277 0.000 2.502 59 I HA 0.266 4.408 4.170 -0.047 0.000 0.276 59 I C -0.676 175.329 176.117 -0.186 0.000 1.057 59 I CA -0.266 60.874 61.300 -0.267 0.000 1.163 59 I CB 0.936 38.731 38.000 -0.342 0.000 1.288 59 I HN -0.258 nan 8.210 nan 0.000 0.479 60 Q N 3.926 123.657 119.800 -0.115 0.000 2.484 60 Q HA 0.483 4.795 4.340 -0.047 0.000 0.285 60 Q C -0.277 175.712 176.000 -0.018 0.000 1.097 60 Q CA -1.110 54.667 55.803 -0.043 0.000 0.802 60 Q CB 1.921 30.635 28.738 -0.039 0.000 1.444 60 Q HN 0.445 nan 8.270 nan 0.000 0.429 61 N N 0.380 119.085 118.700 0.009 0.000 2.740 61 N HA -0.164 4.547 4.740 -0.047 0.000 0.248 61 N C 0.155 175.693 175.510 0.047 0.000 1.062 61 N CA 1.519 54.580 53.050 0.017 0.000 0.704 61 N CB -1.340 37.151 38.487 0.007 0.000 0.968 61 N HN 0.905 nan 8.380 nan 0.000 0.547 62 T N -4.071 110.521 114.554 0.063 0.000 2.958 62 T HA 0.127 4.448 4.350 -0.047 0.000 0.256 62 T C 0.481 175.238 174.700 0.095 0.000 0.983 62 T CA 0.147 62.334 62.100 0.146 0.000 0.924 62 T CB 0.434 69.391 68.868 0.148 0.000 1.136 62 T HN 0.248 nan 8.240 nan 0.000 0.506 63 K N 1.742 122.160 120.400 0.030 0.000 3.730 63 K HA -0.128 4.164 4.320 -0.047 0.000 0.276 63 K C -0.679 175.881 176.600 -0.066 0.000 0.904 63 K CA 0.359 56.628 56.287 -0.030 0.000 0.741 63 K CB -1.716 30.761 32.500 -0.039 0.000 1.542 63 K HN 0.536 nan 8.250 nan 0.000 0.446 64 S N -0.859 114.791 115.700 -0.083 0.000 2.790 64 S HA 0.579 5.021 4.470 -0.047 0.000 0.292 64 S C -1.080 173.377 174.600 -0.237 0.000 1.197 64 S CA -1.027 57.081 58.200 -0.153 0.000 0.851 64 S CB 0.587 63.812 63.200 0.041 0.000 1.217 64 S HN 0.269 nan 8.310 nan 0.000 0.526 65 Y N 0.371 120.633 120.300 -0.062 0.000 2.458 65 Y HA 0.674 5.197 4.550 -0.044 0.000 0.322 65 Y C -0.020 175.796 175.900 -0.140 0.000 1.259 65 Y CA -0.791 57.264 58.100 -0.074 0.000 1.302 65 Y CB 0.767 39.128 38.460 -0.165 0.000 1.314 65 Y HN 0.277 nan 8.280 nan 0.000 0.509 66 V N 0.901 120.903 119.914 0.148 0.000 2.407 66 V HA 0.176 4.268 4.120 -0.047 0.000 0.291 66 V C -0.999 175.214 176.094 0.199 0.000 1.018 66 V CA -1.461 60.885 62.300 0.076 0.000 0.842 66 V CB 0.621 32.487 31.823 0.073 0.000 0.996 66 V HN 0.696 nan 8.190 nan 0.000 0.426 67 W N 5.763 127.198 121.300 0.225 0.000 2.295 67 W HA 0.418 5.050 4.660 -0.048 0.000 0.335 67 W C 0.431 177.049 176.519 0.165 0.000 1.351 67 W CA -0.343 57.124 57.345 0.204 0.000 1.273 67 W CB 0.448 29.992 29.460 0.139 0.000 1.214 67 W HN 0.568 nan 8.180 nan 0.000 0.563 68 I N -0.203 120.635 120.570 0.446 0.000 2.957 68 I HA 0.710 4.851 4.170 -0.047 0.000 0.310 68 I C 1.049 177.318 176.117 0.254 0.000 1.063 68 I CA -1.133 60.297 61.300 0.217 0.000 1.033 68 I CB 1.705 39.697 38.000 -0.013 0.000 1.230 68 I HN 0.539 nan 8.210 nan 0.000 0.447 69 G N 2.257 111.147 108.800 0.151 0.000 2.776 69 G HA2 0.054 3.986 3.960 -0.047 0.000 0.209 69 G HA3 0.054 3.986 3.960 -0.047 0.000 0.209 69 G C 0.311 175.306 174.900 0.159 0.000 1.145 69 G CA 0.084 45.319 45.100 0.225 0.000 0.791 69 G HN 0.430 nan 8.290 nan 0.000 0.530 70 L N 1.475 122.675 121.223 -0.038 0.000 2.281 70 L HA 0.622 4.934 4.340 -0.047 0.000 0.285 70 L C 0.351 177.078 176.870 -0.238 0.000 1.074 70 L CA -0.656 54.081 54.840 -0.172 0.000 0.817 70 L CB 0.347 42.206 42.059 -0.333 0.000 1.168 70 L HN 0.457 nan 8.230 nan 0.000 0.434 71 R N 3.057 123.359 120.500 -0.329 0.000 2.728 71 R HA 0.698 5.010 4.340 -0.047 0.000 0.274 71 R C -1.354 174.721 176.300 -0.375 0.000 1.030 71 R CA -0.917 54.897 56.100 -0.477 0.000 0.876 71 R CB 0.863 30.561 30.300 -1.003 0.000 1.259 71 R HN 0.313 nan 8.270 nan 0.000 0.468 72 V N 0.104 119.811 119.914 -0.345 0.000 2.555 72 V HA 0.169 4.261 4.120 -0.047 0.000 0.286 72 V C 0.867 176.783 176.094 -0.297 0.000 1.044 72 V CA -0.222 61.924 62.300 -0.256 0.000 1.026 72 V CB 1.313 33.009 31.823 -0.212 0.000 0.981 72 V HN 0.894 nan 8.190 nan 0.000 0.480 73 Q N 3.946 123.613 119.800 -0.222 0.000 2.084 73 Q HA 0.069 4.381 4.340 -0.047 0.000 0.202 73 Q C 1.456 177.351 176.000 -0.175 0.000 0.978 73 Q CA 1.512 57.195 55.803 -0.201 0.000 0.844 73 Q CB -0.114 28.545 28.738 -0.131 0.000 0.898 73 Q HN 1.003 nan 8.270 nan 0.000 0.426 74 G N 0.547 109.257 108.800 -0.149 0.000 2.553 74 G HA2 0.070 4.002 3.960 -0.047 0.000 0.278 74 G HA3 0.070 4.002 3.960 -0.047 0.000 0.278 74 G C 0.030 174.846 174.900 -0.141 0.000 1.349 74 G CA -0.399 44.627 45.100 -0.124 0.000 1.037 74 G HN 0.080 nan 8.290 nan 0.000 0.508 75 K N -0.217 120.115 120.400 -0.113 0.000 2.399 75 K HA 0.154 4.446 4.320 -0.047 0.000 0.204 75 K C -0.221 176.307 176.600 -0.120 0.000 1.023 75 K CA -0.051 56.170 56.287 -0.110 0.000 1.127 75 K CB 0.610 33.065 32.500 -0.075 0.000 0.856 75 K HN 0.451 nan 8.250 nan 0.000 0.514 76 E N 1.025 121.144 120.200 -0.135 0.000 2.418 76 E HA -0.010 4.312 4.350 -0.047 0.000 0.261 76 E C 0.763 177.218 176.600 -0.242 0.000 1.070 76 E CA 0.052 56.359 56.400 -0.155 0.000 0.931 76 E CB 0.498 30.114 29.700 -0.140 0.000 0.954 76 E HN -0.196 nan 8.360 nan 0.000 0.439 77 K N 0.908 121.118 120.400 -0.317 0.000 2.365 77 K HA -0.003 4.289 4.320 -0.047 0.000 0.197 77 K C 0.225 176.391 176.600 -0.723 0.000 1.042 77 K CA 0.669 56.576 56.287 -0.633 0.000 0.987 77 K CB -0.102 31.908 32.500 -0.817 0.000 0.779 77 K HN 0.762 nan 8.250 nan 0.000 0.484 78 Q N -2.324 117.252 119.800 -0.374 0.000 2.874 78 Q HA 0.254 4.565 4.340 -0.047 0.000 0.303 78 Q C -1.370 174.551 176.000 -0.131 0.000 0.876 78 Q CA -0.858 54.802 55.803 -0.238 0.000 0.765 78 Q CB 0.964 29.635 28.738 -0.110 0.000 1.478 78 Q HN -0.025 nan 8.270 nan 0.000 0.434 79 C N 1.455 120.699 119.300 -0.093 0.000 3.414 79 C HA 0.722 5.154 4.460 -0.047 0.000 0.208 79 C C -0.467 174.491 174.990 -0.054 0.000 1.422 79 C CA -0.364 58.612 59.018 -0.070 0.000 1.437 79 C CB -0.190 27.509 27.740 -0.069 0.000 1.850 79 C HN 0.539 nan 8.230 nan 0.000 0.481 80 S N 0.093 115.759 115.700 -0.057 0.000 2.647 80 S HA 0.402 4.843 4.470 -0.047 0.000 0.300 80 S C 0.766 175.321 174.600 -0.074 0.000 1.129 80 S CA -0.141 58.017 58.200 -0.069 0.000 1.029 80 S CB 1.588 64.728 63.200 -0.100 0.000 1.007 80 S HN 0.550 nan 8.310 nan 0.000 0.484 81 S N 3.265 118.936 115.700 -0.048 0.000 2.425 81 S HA 0.160 4.602 4.470 -0.047 0.000 0.225 81 S C 0.390 174.984 174.600 -0.010 0.000 1.024 81 S CA 0.690 58.877 58.200 -0.021 0.000 0.951 81 S CB -0.137 63.063 63.200 0.000 0.000 0.796 81 S HN 0.871 nan 8.310 nan 0.000 0.498 82 E N -1.304 118.882 120.200 -0.023 0.000 2.408 82 E HA 0.383 4.705 4.350 -0.047 0.000 0.275 82 E C -1.338 175.268 176.600 0.010 0.000 0.935 82 E CA -1.217 55.210 56.400 0.046 0.000 0.775 82 E CB 0.201 29.964 29.700 0.104 0.000 1.277 82 E HN 0.241 nan 8.360 nan 0.000 0.455 83 W N 0.801 122.121 121.300 0.032 0.000 2.030 83 W HA 0.172 4.811 4.660 -0.036 0.000 0.360 83 W C 1.929 178.461 176.519 0.022 0.000 1.370 83 W CA 0.271 57.633 57.345 0.028 0.000 1.433 83 W CB 0.525 30.000 29.460 0.025 0.000 1.204 83 W HN 0.747 nan 8.180 nan 0.000 0.649 84 S N -0.470 115.403 115.700 0.289 0.000 2.469 84 S HA -0.230 4.212 4.470 -0.047 0.000 0.238 84 S C 0.879 175.558 174.600 0.132 0.000 0.998 84 S CA 1.412 59.709 58.200 0.162 0.000 0.957 84 S CB -0.630 62.649 63.200 0.131 0.000 0.764 84 S HN 0.591 nan 8.310 nan 0.000 0.514 85 D N 0.032 120.524 120.400 0.153 0.000 2.328 85 D HA 0.316 4.927 4.640 -0.047 0.000 0.221 85 D C 1.418 177.768 176.300 0.083 0.000 1.072 85 D CA 0.460 54.510 54.000 0.084 0.000 0.850 85 D CB -0.562 40.257 40.800 0.032 0.000 0.922 85 D HN 0.485 nan 8.370 nan 0.000 0.516 86 G N 0.293 109.164 108.800 0.118 0.000 2.267 86 G HA2 -0.325 3.606 3.960 -0.047 0.000 0.257 86 G HA3 -0.325 3.606 3.960 -0.047 0.000 0.257 86 G C 0.536 175.505 174.900 0.115 0.000 0.998 86 G CA 0.479 45.638 45.100 0.099 0.000 0.620 86 G HN 0.877 nan 8.290 nan 0.000 0.529 87 S N 0.032 115.811 115.700 0.131 0.000 2.579 87 S HA 0.614 5.055 4.470 -0.047 0.000 0.275 87 S C 0.553 175.297 174.600 0.241 0.000 1.345 87 S CA 0.716 58.994 58.200 0.129 0.000 1.031 87 S CB 1.790 65.016 63.200 0.044 0.000 0.892 87 S HN 1.305 nan 8.310 nan 0.000 0.529 88 S N 0.588 116.402 115.700 0.190 0.000 2.585 88 S HA 0.332 4.774 4.470 -0.047 0.000 0.273 88 S C -0.363 174.429 174.600 0.319 0.000 1.339 88 S CA -0.770 57.551 58.200 0.201 0.000 1.028 88 S CB 0.155 63.430 63.200 0.125 0.000 0.906 88 S HN 0.645 nan 8.310 nan 0.000 0.528 89 V N 4.915 124.978 119.914 0.248 0.000 2.348 89 V HA 0.315 4.407 4.120 -0.047 0.000 0.270 89 V C 0.473 176.692 176.094 0.208 0.000 1.037 89 V CA 0.016 62.478 62.300 0.269 0.000 0.872 89 V CB 0.697 32.512 31.823 -0.013 0.000 1.002 89 V HN 0.989 nan 8.190 nan 0.000 0.464 90 S N 2.879 118.745 115.700 0.277 0.000 3.414 90 S HA 0.190 4.632 4.470 -0.047 0.000 0.193 90 S C 0.202 174.942 174.600 0.235 0.000 0.825 90 S CA -0.100 58.223 58.200 0.205 0.000 0.837 90 S CB -0.061 63.250 63.200 0.184 0.000 0.940 90 S HN 0.648 nan 8.310 nan 0.000 0.639 91 Y N 3.753 124.151 120.300 0.163 0.000 2.811 91 Y HA 0.162 4.702 4.550 -0.017 0.000 0.334 91 Y C -0.021 175.994 175.900 0.192 0.000 1.247 91 Y CA 0.455 58.644 58.100 0.148 0.000 1.526 91 Y CB 0.128 38.661 38.460 0.121 0.000 1.284 91 Y HN 0.250 nan 8.280 nan 0.000 0.586 92 E N 4.095 123.981 120.200 -0.523 0.000 2.366 92 E HA 0.172 4.493 4.350 -0.047 0.000 0.278 92 E C -1.447 174.818 176.600 -0.558 0.000 0.923 92 E CA -1.001 55.165 56.400 -0.390 0.000 0.761 92 E CB 1.741 31.430 29.700 -0.018 0.000 1.231 92 E HN 0.543 nan 8.360 nan 0.000 0.443 93 N N 1.980 120.425 118.700 -0.425 0.000 2.651 93 N HA 0.176 4.888 4.740 -0.047 0.000 0.277 93 N C -1.911 173.506 175.510 -0.154 0.000 1.787 93 N CA -0.354 52.534 53.050 -0.270 0.000 0.818 93 N CB 0.385 38.717 38.487 -0.259 0.000 1.316 93 N HN 0.351 nan 8.380 nan 0.000 0.503 94 W N 1.149 122.384 121.300 -0.108 0.000 2.190 94 W HA 0.375 5.010 4.660 -0.042 0.000 0.330 94 W C 0.735 177.211 176.519 -0.072 0.000 1.299 94 W CA -0.284 57.014 57.345 -0.079 0.000 1.215 94 W CB 0.566 29.979 29.460 -0.079 0.000 1.147 94 W HN 0.084 nan 8.180 nan 0.000 0.563 95 I N 3.164 123.855 120.570 0.203 0.000 2.416 95 I HA -0.065 4.077 4.170 -0.047 0.000 0.288 95 I C 1.546 177.703 176.117 0.067 0.000 1.051 95 I CA -0.164 61.185 61.300 0.083 0.000 1.375 95 I CB 1.442 39.465 38.000 0.038 0.000 1.407 95 I HN 0.557 nan 8.210 nan 0.000 0.516 96 E N 5.378 125.561 120.200 -0.029 0.000 2.086 96 E HA -0.281 4.041 4.350 -0.047 0.000 0.205 96 E C 1.899 178.256 176.600 -0.405 0.000 1.027 96 E CA 2.414 58.732 56.400 -0.136 0.000 0.830 96 E CB 0.023 29.646 29.700 -0.128 0.000 0.751 96 E HN 0.755 nan 8.360 nan 0.000 0.456 97 A N 0.149 122.611 122.820 -0.596 0.000 2.239 97 A HA -0.057 4.234 4.320 -0.047 0.000 0.209 97 A C 1.594 179.044 177.584 -0.223 0.000 1.171 97 A CA 0.896 52.446 52.037 -0.812 0.000 0.768 97 A CB -0.254 18.387 19.000 -0.599 0.000 0.790 97 A HN 0.136 nan 8.150 nan 0.000 0.478 98 E N -0.059 120.122 120.200 -0.031 0.000 2.442 98 E HA 0.016 4.338 4.350 -0.047 0.000 0.195 98 E C 0.313 177.030 176.600 0.196 0.000 1.030 98 E CA 0.225 56.721 56.400 0.161 0.000 0.869 98 E CB 0.064 29.935 29.700 0.285 0.000 0.857 98 E HN 0.365 nan 8.360 nan 0.000 0.505 99 S N 1.336 117.022 115.700 -0.023 0.000 2.409 99 S HA 0.193 4.634 4.470 -0.047 0.000 0.308 99 S C -0.321 174.223 174.600 -0.093 0.000 1.080 99 S CA -0.483 57.519 58.200 -0.331 0.000 1.081 99 S CB -0.124 62.729 63.200 -0.578 0.000 1.009 99 S HN -0.109 nan 8.310 nan 0.000 0.502 100 K N 3.627 123.994 120.400 -0.055 0.000 2.300 100 K HA 0.235 4.526 4.320 -0.047 0.000 0.264 100 K C 0.669 177.235 176.600 -0.056 0.000 1.083 100 K CA -0.313 55.981 56.287 0.012 0.000 0.958 100 K CB 0.705 33.226 32.500 0.034 0.000 1.318 100 K HN 0.614 nan 8.250 nan 0.000 0.448 101 T N -2.369 112.132 114.554 -0.088 0.000 3.182 101 T HA 0.226 4.547 4.350 -0.047 0.000 0.277 101 T C 0.395 174.965 174.700 -0.217 0.000 1.013 101 T CA -0.412 61.593 62.100 -0.158 0.000 0.900 101 T CB -0.229 68.515 68.868 -0.208 0.000 1.098 101 T HN 0.323 nan 8.240 nan 0.000 0.543 102 c N 1.079 119.589 118.600 -0.150 0.000 2.707 102 c HA 0.773 5.314 4.570 -0.047 0.000 0.313 102 c C -0.347 173.759 174.090 0.027 0.000 1.209 102 c CA -1.086 55.129 56.329 -0.189 0.000 1.635 102 c CB 1.443 43.818 42.510 -0.226 0.000 2.206 102 c HN 0.585 nan 8.230 nan 0.000 0.485 103 L N 1.862 123.127 121.223 0.070 0.000 2.334 103 L HA 0.835 5.147 4.340 -0.047 0.000 0.276 103 L C 0.372 177.412 176.870 0.283 0.000 1.014 103 L CA 0.021 54.934 54.840 0.121 0.000 0.815 103 L CB 1.731 43.791 42.059 0.003 0.000 1.268 103 L HN 0.875 nan 8.230 nan 0.000 0.428 104 G N 2.109 111.021 108.800 0.188 0.000 2.696 104 G HA2 0.639 4.570 3.960 -0.047 0.000 0.295 104 G HA3 0.639 4.570 3.960 -0.047 0.000 0.295 104 G C -1.234 173.828 174.900 0.270 0.000 1.398 104 G CA -0.673 44.562 45.100 0.226 0.000 0.920 104 G HN 0.348 nan 8.290 nan 0.000 0.492 105 L N 0.324 121.752 121.223 0.342 0.000 2.439 105 L HA 0.679 4.991 4.340 -0.047 0.000 0.259 105 L C 0.460 177.615 176.870 0.475 0.000 1.129 105 L CA -0.764 54.329 54.840 0.422 0.000 0.803 105 L CB 1.482 43.824 42.059 0.471 0.000 1.161 105 L HN 0.793 nan 8.230 nan 0.000 0.462 106 E N 0.529 120.909 120.200 0.300 0.000 2.383 106 E HA 0.231 4.553 4.350 -0.047 0.000 0.275 106 E C -0.352 175.799 176.600 -0.747 0.000 0.918 106 E CA -0.863 55.544 56.400 0.011 0.000 0.764 106 E CB 2.191 31.944 29.700 0.089 0.000 1.252 106 E HN 0.521 nan 8.360 nan 0.000 0.449 107 K N 1.856 121.650 120.400 -1.009 0.000 2.057 107 K HA -0.243 4.049 4.320 -0.047 0.000 0.207 107 K C 1.783 178.005 176.600 -0.629 0.000 1.049 107 K CA 2.015 57.525 56.287 -1.295 0.000 0.931 107 K CB -0.034 32.170 32.500 -0.493 0.000 0.714 107 K HN 0.689 nan 8.250 nan 0.000 0.440 108 E N 0.096 120.083 120.200 -0.355 0.000 2.108 108 E HA -0.205 4.117 4.350 -0.047 0.000 0.203 108 E C 0.667 177.161 176.600 -0.175 0.000 1.022 108 E CA 2.029 58.309 56.400 -0.200 0.000 0.823 108 E CB -0.125 29.504 29.700 -0.119 0.000 0.744 108 E HN 0.468 nan 8.360 nan 0.000 0.456 109 T N -2.541 111.905 114.554 -0.180 0.000 3.264 109 T HA 0.419 4.741 4.350 -0.047 0.000 0.257 109 T C 0.948 175.564 174.700 -0.139 0.000 0.976 109 T CA 0.139 62.170 62.100 -0.115 0.000 0.908 109 T CB 0.444 69.285 68.868 -0.046 0.000 1.082 109 T HN 0.360 nan 8.240 nan 0.000 0.567 110 G N 1.693 110.342 108.800 -0.251 0.000 2.258 110 G HA2 -0.310 3.622 3.960 -0.047 0.000 0.274 110 G HA3 -0.310 3.622 3.960 -0.047 0.000 0.274 110 G C 0.351 175.225 174.900 -0.043 0.000 1.021 110 G CA -0.167 44.819 45.100 -0.190 0.000 0.798 110 G HN 0.675 nan 8.290 nan 0.000 0.507 111 F N -2.925 117.048 119.950 0.037 0.000 3.100 111 F HA -0.226 4.272 4.527 -0.049 0.000 0.283 111 F C 1.623 177.476 175.800 0.087 0.000 0.900 111 F CA 1.397 59.436 58.000 0.065 0.000 1.010 111 F CB -1.166 37.851 39.000 0.027 0.000 1.029 111 F HN 0.403 nan 8.300 nan 0.000 0.637 112 R N -0.434 120.163 120.500 0.162 0.000 2.565 112 R HA 0.299 4.610 4.340 -0.047 0.000 0.347 112 R C 0.153 176.472 176.300 0.033 0.000 1.010 112 R CA -0.190 55.975 56.100 0.108 0.000 1.126 112 R CB 0.751 31.075 30.300 0.040 0.000 1.331 112 R HN 0.081 nan 8.270 nan 0.000 0.552 113 K N 0.127 120.586 120.400 0.099 0.000 2.443 113 K HA 0.286 4.577 4.320 -0.047 0.000 0.252 113 K C -1.374 175.388 176.600 0.270 0.000 0.933 113 K CA -0.412 55.898 56.287 0.038 0.000 0.792 113 K CB 1.190 33.700 32.500 0.016 0.000 1.185 113 K HN -0.170 nan 8.250 nan 0.000 0.425 114 W N 4.342 125.685 121.300 0.072 0.000 2.437 114 W HA 0.298 4.929 4.660 -0.047 0.000 0.312 114 W C -0.414 176.131 176.519 0.044 0.000 1.242 114 W CA -1.026 56.363 57.345 0.074 0.000 1.340 114 W CB 0.073 29.575 29.460 0.069 0.000 1.327 114 W HN 0.069 nan 8.180 nan 0.000 0.476 115 V N 4.314 124.364 119.914 0.228 0.000 2.427 115 V HA 0.178 4.270 4.120 -0.047 0.000 0.286 115 V C 0.174 176.261 176.094 -0.013 0.000 1.034 115 V CA -1.188 61.156 62.300 0.073 0.000 0.893 115 V CB 1.062 32.882 31.823 -0.005 0.000 0.982 115 V HN 0.295 nan 8.190 nan 0.000 0.452 116 N N 4.966 123.666 118.700 0.000 0.000 2.452 116 N HA 0.483 5.194 4.740 -0.047 0.000 0.266 116 N C -0.440 175.029 175.510 -0.068 0.000 1.209 116 N CA 0.089 53.132 53.050 -0.012 0.000 0.929 116 N CB 0.310 38.804 38.487 0.011 0.000 1.063 116 N HN 0.781 nan 8.380 nan 0.000 0.472 117 I N -1.764 118.779 120.570 -0.044 0.000 2.994 117 I HA 0.439 4.581 4.170 -0.047 0.000 0.306 117 I C -1.016 175.191 176.117 0.151 0.000 1.195 117 I CA -1.409 59.876 61.300 -0.026 0.000 1.001 117 I CB 1.394 39.238 38.000 -0.260 0.000 1.244 117 I HN 0.260 nan 8.210 nan 0.000 0.437 118 Y N 3.575 123.914 120.300 0.066 0.000 2.650 118 Y HA 0.154 4.669 4.550 -0.058 0.000 0.331 118 Y C 0.923 176.966 175.900 0.239 0.000 1.165 118 Y CA -0.624 57.534 58.100 0.098 0.000 1.473 118 Y CB 0.863 39.380 38.460 0.094 0.000 1.224 118 Y HN 0.785 nan 8.280 nan 0.000 0.533 119 c N 3.949 122.453 118.600 -0.160 0.000 2.422 119 c HA -0.074 4.467 4.570 -0.047 0.000 0.286 119 c C 2.516 176.387 174.090 -0.365 0.000 1.412 119 c CA 1.293 57.495 56.329 -0.211 0.000 1.786 119 c CB -1.581 40.751 42.510 -0.297 0.000 1.835 119 c HN 1.107 nan 8.230 nan 0.000 0.533 120 G N -0.652 107.408 108.800 -1.234 0.000 2.650 120 G HA2 -0.014 3.917 3.960 -0.047 0.000 0.214 120 G HA3 -0.014 3.917 3.960 -0.047 0.000 0.214 120 G C 0.720 175.473 174.900 -0.245 0.000 1.136 120 G CA -0.056 44.504 45.100 -0.900 0.000 0.789 120 G HN 0.598 nan 8.290 nan 0.000 0.536 121 Q N -0.170 119.605 119.800 -0.043 0.000 2.479 121 Q HA 0.168 4.480 4.340 -0.047 0.000 0.267 121 Q C -0.231 175.954 176.000 0.309 0.000 1.071 121 Q CA 0.530 56.471 55.803 0.230 0.000 0.935 121 Q CB 0.355 29.230 28.738 0.229 0.000 1.295 121 Q HN 0.300 nan 8.270 nan 0.000 0.476 122 Q N 2.381 122.322 119.800 0.235 0.000 2.508 122 Q HA 0.314 4.626 4.340 -0.047 0.000 0.247 122 Q C -1.093 175.078 176.000 0.285 0.000 1.047 122 Q CA -0.412 55.560 55.803 0.282 0.000 0.783 122 Q CB 0.871 29.744 28.738 0.224 0.000 1.172 122 Q HN 0.440 nan 8.270 nan 0.000 0.515 123 N N 2.065 120.849 118.700 0.140 0.000 2.457 123 N HA 0.533 5.244 4.740 -0.047 0.000 0.290 123 N C -2.586 172.909 175.510 -0.025 0.000 1.232 123 N CA -1.666 51.341 53.050 -0.071 0.000 0.852 123 N CB 1.327 39.444 38.487 -0.617 0.000 1.313 123 N HN 0.207 nan 8.380 nan 0.000 0.522 124 P HA 0.384 nan 4.420 nan 0.000 0.279 124 P C -0.998 176.382 177.300 0.133 0.000 1.282 124 P CA -0.025 62.958 63.100 -0.194 0.000 0.788 124 P CB 0.643 32.099 31.700 -0.407 0.000 1.139 125 F N -3.825 116.117 119.950 -0.014 0.000 3.052 125 F HA 0.676 5.176 4.527 -0.045 0.000 0.323 125 F C -1.864 174.009 175.800 0.121 0.000 1.178 125 F CA -1.277 56.790 58.000 0.112 0.000 0.892 125 F CB 0.323 39.463 39.000 0.233 0.000 1.416 125 F HN 0.026 nan 8.300 nan 0.000 0.488 126 V N 0.752 120.876 119.914 0.349 0.000 2.733 126 V HA 0.525 4.617 4.120 -0.047 0.000 0.306 126 V C -0.837 175.504 176.094 0.412 0.000 1.084 126 V CA -0.785 61.668 62.300 0.255 0.000 0.905 126 V CB 1.671 33.583 31.823 0.148 0.000 1.010 126 V HN 1.105 nan 8.190 nan 0.000 0.424 127 c N 3.224 122.085 118.600 0.435 0.000 2.358 127 c HA 0.765 5.307 4.570 -0.047 0.000 0.354 127 c C 0.084 174.416 174.090 0.403 0.000 1.183 127 c CA -0.495 56.087 56.329 0.422 0.000 2.150 127 c CB 1.103 43.906 42.510 0.488 0.000 2.361 127 c HN 0.960 nan 8.230 nan 0.000 0.535 128 E N 0.554 120.945 120.200 0.317 0.000 2.290 128 E HA 0.640 4.961 4.350 -0.047 0.000 0.274 128 E C -1.141 175.515 176.600 0.093 0.000 0.889 128 E CA -0.175 56.291 56.400 0.110 0.000 0.760 128 E CB 1.759 31.381 29.700 -0.129 0.000 1.206 128 E HN 0.896 nan 8.360 nan 0.000 0.419 129 A N 0.000 122.838 122.820 0.031 0.000 2.254 129 A HA 0.000 4.292 4.320 -0.047 0.000 0.244 129 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 129 A CB 0.000 18.852 19.000 -0.247 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486