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 1bk9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLIQFETLIM KVAKXKSGMF WYSNYGcYcG WGGQGRPQDA TDRccFVHDc DATA SEQUENCE cYGKVTXXGX cXXXXXDPKM DVYSFSEENG DIVcGGXDDP cKKEIcEcDR DATA SEQUENCE AAAIcFRDNL TLYNDKKYWA FGAKNcPQEE SEPc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.716 174.600 0.193 0.000 1.055 1 S CA 0.000 58.235 58.200 0.058 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 L N 0.719 122.097 121.223 0.257 0.000 2.131 2 L HA -0.276 nan 4.340 nan 0.000 0.210 2 L C 1.606 178.653 176.870 0.297 0.000 1.092 2 L CA 3.656 58.719 54.840 0.371 0.000 0.759 2 L CB -0.177 42.105 42.059 0.372 0.000 0.903 2 L HN 0.298 8.658 8.230 0.216 0.000 0.435 3 I N -1.993 118.689 120.570 0.185 0.000 2.286 3 I HA -0.565 nan 4.170 nan 0.000 0.248 3 I C 1.949 178.150 176.117 0.140 0.000 1.115 3 I CA 4.111 65.493 61.300 0.137 0.000 1.392 3 I CB -0.640 37.413 38.000 0.087 0.000 1.065 3 I HN -0.115 8.173 8.210 0.155 0.015 0.418 4 Q N -0.602 119.271 119.800 0.121 0.000 2.123 4 Q HA -0.322 nan 4.340 nan 0.000 0.199 4 Q C 2.531 178.694 176.000 0.271 0.000 0.966 4 Q CA 2.861 58.734 55.803 0.117 0.000 0.845 4 Q CB -0.072 28.553 28.738 -0.188 0.000 0.907 4 Q HN -0.669 7.542 8.270 0.092 0.115 0.439 5 F N 1.599 121.667 119.950 0.196 0.000 2.134 5 F HA -0.378 nan 4.527 nan 0.000 0.299 5 F C 1.597 177.484 175.800 0.145 0.000 1.097 5 F CA 1.875 59.999 58.000 0.206 0.000 1.264 5 F CB -0.080 39.078 39.000 0.264 0.000 1.001 5 F HN -0.080 8.425 8.300 0.463 0.073 0.479 6 E N -1.237 118.985 120.200 0.037 0.000 2.085 6 E HA -0.416 nan 4.350 nan 0.000 0.194 6 E C 2.424 179.020 176.600 -0.007 0.000 0.994 6 E CA 3.343 59.710 56.400 -0.055 0.000 0.801 6 E CB -0.467 29.261 29.700 0.046 0.000 0.743 6 E HN 0.063 8.533 8.360 0.183 0.000 0.453 7 T N 3.016 117.609 114.554 0.066 0.000 2.708 7 T HA -0.236 nan 4.350 nan 0.000 0.266 7 T C 2.323 177.053 174.700 0.051 0.000 1.037 7 T CA 4.879 67.029 62.100 0.083 0.000 1.146 7 T CB -0.416 68.544 68.868 0.153 0.000 0.865 7 T HN -0.510 7.690 8.240 0.105 0.103 0.435 8 L N 1.028 122.268 121.223 0.029 0.000 2.083 8 L HA -0.279 nan 4.340 nan 0.000 0.209 8 L C 1.634 178.499 176.870 -0.009 0.000 1.083 8 L CA 3.320 58.144 54.840 -0.026 0.000 0.752 8 L CB -0.625 41.431 42.059 -0.004 0.000 0.899 8 L HN 0.105 8.382 8.230 0.079 0.000 0.433 9 I N -0.653 119.894 120.570 -0.039 0.000 2.252 9 I HA -0.642 nan 4.170 nan 0.000 0.245 9 I C 1.947 178.069 176.117 0.008 0.000 1.102 9 I CA 4.351 65.632 61.300 -0.032 0.000 1.385 9 I CB -0.176 37.739 38.000 -0.142 0.000 1.064 9 I HN -0.182 7.900 8.210 -0.077 0.082 0.414 10 M N -0.322 119.283 119.600 0.007 0.000 2.117 10 M HA -0.431 nan 4.480 nan 0.000 0.262 10 M C 2.027 178.339 176.300 0.021 0.000 1.065 10 M CA 4.047 59.358 55.300 0.018 0.000 1.114 10 M CB -0.016 32.594 32.600 0.016 0.000 1.361 10 M HN -0.236 8.051 8.290 -0.005 0.000 0.408 11 K N -2.072 118.344 120.400 0.027 0.000 2.057 11 K HA -0.308 nan 4.320 nan 0.000 0.206 11 K C 1.399 178.011 176.600 0.019 0.000 1.050 11 K CA 2.926 59.232 56.287 0.032 0.000 0.935 11 K CB 0.123 32.651 32.500 0.047 0.000 0.715 11 K HN -0.190 8.076 8.250 0.027 0.000 0.439 12 V N -3.507 116.412 119.914 0.009 0.000 2.374 12 V HA -0.005 nan 4.120 nan 0.000 0.241 12 V C 1.326 177.425 176.094 0.008 0.000 1.034 12 V CA 2.641 64.944 62.300 0.004 0.000 1.037 12 V CB 0.346 32.163 31.823 -0.009 0.000 0.682 12 V HN -0.204 7.989 8.190 0.006 0.000 0.463 13 A N -5.169 117.663 122.820 0.019 0.000 2.238 13 A HA 0.102 nan 4.320 nan 0.000 0.210 13 A C -1.160 176.424 177.584 -0.000 0.000 1.179 13 A CA -0.288 51.761 52.037 0.021 0.000 0.827 13 A CB 0.539 19.575 19.000 0.061 0.000 0.856 13 A HN -0.085 7.979 8.150 0.025 0.101 0.488 17 S N -0.529 115.289 115.700 0.196 0.000 2.537 17 S HA 0.028 nan 4.470 nan 0.000 0.275 17 S C 0.877 175.618 174.600 0.234 0.000 1.272 17 S CA -1.428 56.830 58.200 0.096 0.000 1.050 17 S CB 1.121 64.241 63.200 -0.134 0.000 0.961 17 S HN 0.005 8.486 8.310 0.284 0.000 0.496 18 G N 6.114 115.015 108.800 0.168 0.000 2.402 18 G HA2 -0.216 nan 3.960 nan 0.000 0.216 18 G HA3 -0.216 nan 3.960 nan 0.000 0.216 18 G C 0.883 175.923 174.900 0.233 0.000 1.162 18 G CA 2.144 47.355 45.100 0.186 0.000 0.777 18 G HN 0.652 9.337 8.290 0.079 -0.347 0.539 19 M N 1.313 121.055 119.600 0.238 0.000 2.254 19 M HA -0.209 nan 4.480 nan 0.000 0.265 19 M C 1.229 177.659 176.300 0.216 0.000 1.066 19 M CA 2.807 58.255 55.300 0.247 0.000 1.123 19 M CB 0.175 32.928 32.600 0.255 0.000 1.388 19 M HN -0.312 8.346 8.290 0.225 -0.234 0.425 20 F N -2.681 117.183 119.950 -0.142 0.000 2.335 20 F HA -0.163 nan 4.527 nan 0.000 0.296 20 F C 1.565 177.026 175.800 -0.566 0.000 1.091 20 F CA 3.206 60.940 58.000 -0.443 0.000 1.399 20 F CB 0.059 38.640 39.000 -0.699 0.000 1.067 20 F HN -0.779 7.814 8.300 0.490 0.000 0.520 21 W N -4.881 116.431 121.300 0.019 0.000 2.993 21 W HA 0.036 nan 4.660 nan 0.000 0.290 21 W C 0.110 176.404 176.519 -0.375 0.000 1.203 21 W CA 1.142 58.309 57.345 -0.296 0.000 1.582 21 W CB 1.663 30.599 29.460 -0.875 0.000 1.033 21 W HN -0.044 8.198 8.180 0.103 0.000 0.594 22 Y N -4.220 116.298 120.300 0.363 0.000 2.738 22 Y HA 0.142 nan 4.550 nan 0.000 0.249 22 Y C -0.043 175.951 175.900 0.156 0.000 1.157 22 Y CA -0.770 57.406 58.100 0.126 0.000 1.189 22 Y CB 0.740 39.015 38.460 -0.309 0.000 1.262 22 Y HN -0.012 8.333 8.280 0.266 0.094 0.554 23 S N -0.190 115.693 115.700 0.304 0.000 2.517 23 S HA -0.098 nan 4.470 nan 0.000 0.214 23 S C -0.218 174.355 174.600 -0.045 0.000 0.991 23 S CA 1.001 59.315 58.200 0.191 0.000 0.906 23 S CB 0.886 64.229 63.200 0.239 0.000 0.789 23 S HN -0.283 8.306 8.310 0.465 0.000 0.513 24 N N -0.895 117.503 118.700 -0.504 0.000 2.605 24 N HA 0.126 nan 4.740 nan 0.000 0.265 24 N C -2.790 172.125 175.510 -0.991 0.000 1.625 24 N CA 0.195 52.775 53.050 -0.784 0.000 0.862 24 N CB 0.878 38.796 38.487 -0.948 0.000 1.415 24 N HN -0.742 7.269 8.380 -0.615 0.000 0.513 25 Y N 2.276 122.301 120.300 -0.458 0.000 2.328 25 Y HA 0.477 nan 4.550 nan 0.000 0.337 25 Y C -1.005 174.842 175.900 -0.088 0.000 0.966 25 Y CA -0.618 57.383 58.100 -0.165 0.000 1.136 25 Y CB 2.054 40.572 38.460 0.096 0.000 1.170 25 Y HN 0.260 8.411 8.280 -0.034 0.109 0.470 26 G N 7.760 116.415 108.800 -0.241 0.000 2.601 26 G HA2 -0.533 nan 3.960 nan 0.000 0.261 26 G HA3 -0.533 nan 3.960 nan 0.000 0.261 26 G C 0.024 174.904 174.900 -0.033 0.000 1.289 26 G CA 0.492 45.422 45.100 -0.283 0.000 0.920 26 G HN 0.379 8.397 8.290 -0.299 0.092 0.571 27 c N 2.074 120.656 118.600 -0.029 0.000 2.485 27 c HA 0.029 nan 4.570 nan 0.000 0.277 27 c C 1.261 175.125 174.090 -0.376 0.000 1.376 27 c CA 1.932 58.172 56.329 -0.148 0.000 1.759 27 c CB -0.008 42.393 42.510 -0.182 0.000 1.970 27 c HN -0.088 8.316 8.230 -0.072 -0.217 0.509 28 Y N -3.672 116.681 120.300 0.089 0.000 2.452 28 Y HA 0.031 nan 4.550 nan 0.000 0.262 28 Y C -0.015 175.976 175.900 0.152 0.000 1.089 28 Y CA 0.671 58.847 58.100 0.127 0.000 1.262 28 Y CB 1.915 40.482 38.460 0.178 0.000 1.236 28 Y HN -0.286 8.399 8.280 0.160 -0.309 0.512 29 c N 3.676 122.451 118.600 0.293 0.000 2.305 29 c HA 0.062 nan 4.570 nan 0.000 0.378 29 c C -0.759 173.446 174.090 0.191 0.000 1.047 29 c CA 0.960 57.466 56.329 0.295 0.000 1.385 29 c CB -3.014 39.712 42.510 0.360 0.000 1.825 29 c HN -0.197 8.299 8.230 0.273 -0.103 0.508 30 G N 3.540 112.463 108.800 0.205 0.000 2.327 30 G HA2 0.039 nan 3.960 nan 0.000 0.291 30 G HA3 0.039 nan 3.960 nan 0.000 0.291 30 G C -2.227 172.819 174.900 0.243 0.000 1.290 30 G CA -0.166 45.052 45.100 0.197 0.000 0.857 30 G HN -0.285 8.120 8.290 0.234 0.025 0.520 31 W N 0.964 122.328 121.300 0.106 0.000 2.216 31 W HA -0.086 nan 4.660 nan 0.000 0.326 31 W C 0.683 177.258 176.519 0.093 0.000 1.319 31 W CA 1.212 58.628 57.345 0.118 0.000 1.213 31 W CB 0.433 29.952 29.460 0.098 0.000 1.171 31 W HN 0.358 8.785 8.180 0.411 0.000 0.557 32 G N 6.330 114.980 108.800 -0.250 0.000 2.601 32 G HA2 -0.380 nan 3.960 nan 0.000 0.261 32 G HA3 -0.380 nan 3.960 nan 0.000 0.261 32 G C -2.057 172.840 174.900 -0.004 0.000 1.289 32 G CA -0.370 44.686 45.100 -0.073 0.000 0.920 32 G HN 0.354 8.213 8.290 -0.718 0.000 0.571 33 G N -1.968 106.805 108.800 -0.045 0.000 2.350 33 G HA2 -0.010 nan 3.960 nan 0.000 0.305 33 G HA3 -0.010 nan 3.960 nan 0.000 0.305 33 G C -2.400 172.323 174.900 -0.295 0.000 1.479 33 G CA -0.317 44.587 45.100 -0.327 0.000 0.949 33 G HN -0.221 8.070 8.290 0.002 0.000 0.651 34 Q N -0.687 118.840 119.800 -0.456 0.000 2.648 34 Q HA 0.296 nan 4.340 nan 0.000 0.300 34 Q C -0.952 174.955 176.000 -0.155 0.000 0.954 34 Q CA -1.133 54.587 55.803 -0.138 0.000 0.757 34 Q CB 3.134 31.845 28.738 -0.046 0.000 1.482 34 Q HN -0.160 7.725 8.270 -0.643 0.000 0.437 35 G N -0.331 108.494 108.800 0.041 0.000 2.632 35 G HA2 -0.385 nan 3.960 nan 0.000 0.224 35 G HA3 -0.385 nan 3.960 nan 0.000 0.224 35 G C -1.260 173.732 174.900 0.154 0.000 1.341 35 G CA -0.323 44.816 45.100 0.065 0.000 0.880 35 G HN 0.027 8.370 8.290 0.087 0.000 0.566 36 R N 1.156 121.714 120.500 0.097 0.000 2.410 36 R HA 0.193 nan 4.340 nan 0.000 0.288 36 R C -2.388 173.954 176.300 0.070 0.000 1.051 36 R CA -2.507 53.605 56.100 0.021 0.000 1.021 36 R CB 0.211 30.506 30.300 -0.008 0.000 1.032 36 R HN 0.347 8.667 8.270 0.084 0.000 0.481 37 P HA -0.090 nan 4.420 nan 0.000 0.263 37 P C -0.716 176.519 177.300 -0.107 0.000 1.195 37 P CA 0.277 63.334 63.100 -0.072 0.000 0.762 37 P CB 0.415 31.951 31.700 -0.274 0.000 0.799 38 Q N 2.404 122.093 119.800 -0.184 0.000 2.269 38 Q HA -0.131 nan 4.340 nan 0.000 0.201 38 Q C 0.065 175.835 176.000 -0.382 0.000 0.946 38 Q CA 1.560 57.155 55.803 -0.348 0.000 0.877 38 Q CB 0.423 28.703 28.738 -0.763 0.000 0.963 38 Q HN 0.317 8.846 8.270 -0.158 -0.354 0.472 39 D N -4.862 115.341 120.400 -0.328 0.000 2.838 39 D HA 0.030 nan 4.640 nan 0.000 0.334 39 D C -0.735 175.529 176.300 -0.060 0.000 1.315 39 D CA -1.258 52.627 54.000 -0.192 0.000 0.917 39 D CB 0.350 40.976 40.800 -0.289 0.000 1.435 39 D HN -0.557 7.669 8.370 -0.240 0.000 0.517 40 A N -0.413 122.412 122.820 0.009 0.000 1.873 40 A HA -0.216 nan 4.320 nan 0.000 0.215 40 A C 1.796 179.437 177.584 0.094 0.000 1.186 40 A CA 3.119 55.183 52.037 0.045 0.000 0.616 40 A CB -0.395 18.639 19.000 0.058 0.000 0.823 40 A HN 0.491 8.653 8.150 0.021 0.000 0.442 41 T N 1.373 116.014 114.554 0.145 0.000 2.684 41 T HA -0.406 nan 4.350 nan 0.000 0.267 41 T C 1.970 176.817 174.700 0.245 0.000 1.036 41 T CA 4.910 67.145 62.100 0.225 0.000 1.148 41 T CB -0.692 68.255 68.868 0.132 0.000 0.863 41 T HN -0.032 8.291 8.240 0.137 0.000 0.436 42 D N 1.446 121.965 120.400 0.199 0.000 2.144 42 D HA -0.214 nan 4.640 nan 0.000 0.199 42 D C 1.784 178.191 176.300 0.178 0.000 0.984 42 D CA 3.209 57.339 54.000 0.215 0.000 0.834 42 D CB -0.011 40.831 40.800 0.069 0.000 0.955 42 D HN -0.279 8.493 8.370 0.152 -0.311 0.465 43 R N -0.332 120.222 120.500 0.090 0.000 2.092 43 R HA -0.247 nan 4.340 nan 0.000 0.231 43 R C 2.191 178.555 176.300 0.107 0.000 1.119 43 R CA 3.210 59.355 56.100 0.075 0.000 0.970 43 R CB -0.068 30.245 30.300 0.022 0.000 0.864 43 R HN -0.188 8.117 8.270 0.059 0.000 0.440 44 c N -0.921 117.731 118.600 0.087 0.000 2.413 44 c HA -0.293 nan 4.570 nan 0.000 0.277 44 c C 2.481 176.584 174.090 0.021 0.000 1.265 44 c CA 3.462 59.779 56.329 -0.019 0.000 1.752 44 c CB -1.980 40.450 42.510 -0.134 0.000 1.998 44 c HN -0.175 8.041 8.230 0.113 0.082 0.489 45 c N 0.394 119.125 118.600 0.218 0.000 2.457 45 c HA -0.254 nan 4.570 nan 0.000 0.278 45 c C 1.593 175.782 174.090 0.165 0.000 1.309 45 c CA 4.577 61.064 56.329 0.262 0.000 1.735 45 c CB -2.026 40.716 42.510 0.386 0.000 1.992 45 c HN -0.306 8.030 8.230 0.300 0.074 0.493 46 F N 1.880 121.780 119.950 -0.082 0.000 2.102 46 F HA -0.406 nan 4.527 nan 0.000 0.298 46 F C 1.334 176.980 175.800 -0.258 0.000 1.105 46 F CA 4.026 61.794 58.000 -0.385 0.000 1.239 46 F CB -0.108 38.477 39.000 -0.693 0.000 0.991 46 F HN -0.104 8.263 8.300 0.226 0.069 0.474 47 V N -0.689 119.071 119.914 -0.257 0.000 2.427 47 V HA -0.511 nan 4.120 nan 0.000 0.248 47 V C 1.565 177.456 176.094 -0.339 0.000 1.051 47 V CA 4.709 66.792 62.300 -0.362 0.000 1.048 47 V CB -1.281 30.435 31.823 -0.178 0.000 0.666 47 V HN 0.222 8.396 8.190 -0.025 0.000 0.456 48 H N 0.279 119.141 119.070 -0.348 0.000 2.353 48 H HA -0.426 nan 4.556 nan 0.000 0.300 48 H C 1.951 176.963 175.328 -0.525 0.000 1.090 48 H CA 4.502 60.276 56.048 -0.457 0.000 1.327 48 H CB -0.058 29.425 29.762 -0.465 0.000 1.383 48 H HN -0.274 7.881 8.280 -0.098 0.066 0.508 49 D N -0.158 120.004 120.400 -0.396 0.000 2.117 49 D HA -0.255 nan 4.640 nan 0.000 0.197 49 D C 2.425 178.518 176.300 -0.345 0.000 0.987 49 D CA 3.422 57.210 54.000 -0.354 0.000 0.829 49 D CB -0.350 40.354 40.800 -0.161 0.000 0.961 49 D HN -0.051 8.099 8.370 -0.232 0.081 0.460 50 c N 0.024 118.357 118.600 -0.444 0.000 2.446 50 c HA -0.219 nan 4.570 nan 0.000 0.277 50 c C 2.126 176.046 174.090 -0.283 0.000 1.275 50 c CA 3.824 59.915 56.329 -0.396 0.000 1.727 50 c CB -1.561 40.617 42.510 -0.553 0.000 2.010 50 c HN -0.174 7.721 8.230 -0.559 0.000 0.486 51 c N 0.686 119.100 118.600 -0.309 0.000 2.413 51 c HA -0.332 nan 4.570 nan 0.000 0.276 51 c C 2.414 176.433 174.090 -0.118 0.000 1.236 51 c CA 4.620 60.813 56.329 -0.226 0.000 1.735 51 c CB -1.625 40.717 42.510 -0.280 0.000 2.031 51 c HN 0.316 8.318 8.230 -0.380 0.000 0.474 52 Y N -0.922 119.143 120.300 -0.392 0.000 2.181 52 Y HA -0.319 nan 4.550 nan 0.000 0.288 52 Y C 2.869 178.639 175.900 -0.217 0.000 1.146 52 Y CA 0.967 58.874 58.100 -0.322 0.000 1.164 52 Y CB -0.995 37.238 38.460 -0.378 0.000 0.982 52 Y HN 0.003 8.099 8.280 -0.306 0.000 0.515 53 G N -3.066 105.708 108.800 -0.043 0.000 2.448 53 G HA2 -0.269 nan 3.960 nan 0.000 0.219 53 G HA3 -0.269 nan 3.960 nan 0.000 0.219 53 G C 0.641 175.502 174.900 -0.065 0.000 1.127 53 G CA 1.606 46.669 45.100 -0.061 0.000 0.766 53 G HN 0.145 8.303 8.290 -0.091 0.077 0.552 54 K N -0.972 119.380 120.400 -0.080 0.000 2.426 54 K HA 0.127 nan 4.320 nan 0.000 0.193 54 K C -0.496 176.062 176.600 -0.069 0.000 1.028 54 K CA -0.164 56.078 56.287 -0.074 0.000 1.047 54 K CB 0.870 33.317 32.500 -0.087 0.000 0.821 54 K HN -0.562 7.490 8.250 -0.093 0.142 0.513 55 V N 0.460 120.328 119.914 -0.076 0.000 2.470 55 V HA 0.037 nan 4.120 nan 0.000 0.276 55 V C 0.096 176.150 176.094 -0.066 0.000 1.040 55 V CA 0.761 63.012 62.300 -0.082 0.000 1.008 55 V CB -1.051 30.698 31.823 -0.123 0.000 0.990 55 V HN -0.503 7.467 8.190 -0.078 0.173 0.477 68 P HA -0.134 nan 4.420 nan 0.000 0.220 68 P C -0.229 176.946 177.300 -0.208 0.000 1.148 68 P CA 1.180 63.993 63.100 -0.478 0.000 0.803 68 P CB 0.543 31.448 31.700 -1.325 0.000 0.782 69 K N -3.781 116.603 120.400 -0.027 0.000 2.007 69 K HA -0.163 nan 4.320 nan 0.000 0.206 69 K C 2.093 178.757 176.600 0.107 0.000 1.047 69 K CA 2.714 59.088 56.287 0.145 0.000 0.937 69 K CB -0.095 32.535 32.500 0.217 0.000 0.718 69 K HN -0.296 8.106 8.250 -0.041 -0.176 0.438 70 M N -3.116 116.521 119.600 0.061 0.000 2.429 70 M HA -0.022 nan 4.480 nan 0.000 0.265 70 M C 0.758 177.074 176.300 0.026 0.000 1.120 70 M CA -0.763 54.563 55.300 0.044 0.000 1.173 70 M CB 0.126 32.746 32.600 0.035 0.000 1.343 70 M HN -0.806 7.726 8.290 0.044 -0.216 0.464 71 D N -0.321 120.091 120.400 0.019 0.000 2.399 71 D HA -0.024 nan 4.640 nan 0.000 0.241 71 D C 0.134 176.443 176.300 0.015 0.000 1.133 71 D CA 0.602 54.616 54.000 0.022 0.000 0.890 71 D CB 1.314 42.131 40.800 0.029 0.000 1.201 71 D HN -0.417 7.960 8.370 0.011 0.000 0.432 72 V N 2.326 122.240 119.914 0.000 0.000 2.394 72 V HA 0.165 nan 4.120 nan 0.000 0.282 72 V C -0.667 175.439 176.094 0.019 0.000 1.031 72 V CA -0.949 61.312 62.300 -0.066 0.000 0.881 72 V CB 0.153 31.949 31.823 -0.045 0.000 0.982 72 V HN -0.114 8.085 8.190 0.015 0.000 0.451 73 Y N 4.223 124.586 120.300 0.105 0.000 2.596 73 Y HA 0.621 nan 4.550 nan 0.000 0.326 73 Y C -1.485 174.503 175.900 0.146 0.000 1.167 73 Y CA -3.835 54.331 58.100 0.111 0.000 1.246 73 Y CB 1.729 40.260 38.460 0.118 0.000 1.347 73 Y HN -0.029 8.222 8.280 -0.610 -0.338 0.515 74 S N 0.582 116.528 115.700 0.410 0.000 2.568 74 S HA 0.403 nan 4.470 nan 0.000 0.302 74 S C -1.470 173.360 174.600 0.383 0.000 1.082 74 S CA -1.993 56.360 58.200 0.254 0.000 1.009 74 S CB 1.321 64.586 63.200 0.108 0.000 1.069 74 S HN 0.310 8.847 8.310 0.379 0.000 0.500 75 F N 0.331 120.378 119.950 0.161 0.000 2.713 75 F HA 0.702 nan 4.527 nan 0.000 0.311 75 F C -2.457 173.392 175.800 0.081 0.000 1.141 75 F CA -1.930 56.143 58.000 0.121 0.000 0.939 75 F CB 2.975 42.073 39.000 0.163 0.000 1.325 75 F HN -0.136 8.070 8.300 -0.158 0.000 0.453 76 S N -2.038 113.794 115.700 0.220 0.000 2.627 76 S HA 0.257 nan 4.470 nan 0.000 0.283 76 S C -2.051 172.673 174.600 0.206 0.000 1.127 76 S CA -1.001 57.260 58.200 0.103 0.000 0.863 76 S CB 3.112 66.339 63.200 0.046 0.000 1.121 76 S HN 0.617 9.112 8.310 0.308 0.000 0.479 77 E N 0.710 120.997 120.200 0.146 0.000 2.156 77 E HA 0.511 nan 4.350 nan 0.000 0.279 77 E C -1.477 175.169 176.600 0.077 0.000 0.965 77 E CA -0.067 56.413 56.400 0.133 0.000 0.789 77 E CB 1.836 31.611 29.700 0.125 0.000 1.098 77 E HN 0.171 8.585 8.360 0.091 0.000 0.397 78 E N 4.961 125.200 120.200 0.064 0.000 2.375 78 E HA 0.167 nan 4.350 nan 0.000 0.280 78 E C -1.107 175.512 176.600 0.033 0.000 0.972 78 E CA -0.570 55.856 56.400 0.043 0.000 0.782 78 E CB 2.377 32.101 29.700 0.040 0.000 1.229 78 E HN 0.368 8.769 8.360 0.069 0.000 0.439 79 N N 2.693 121.408 118.700 0.024 0.000 2.678 79 N HA -0.293 nan 4.740 nan 0.000 0.249 79 N C -0.797 174.723 175.510 0.017 0.000 1.119 79 N CA 1.247 54.308 53.050 0.018 0.000 0.718 79 N CB -1.134 37.361 38.487 0.014 0.000 1.060 79 N HN 0.804 9.197 8.380 0.023 0.000 0.552 80 G N -4.041 104.772 108.800 0.021 0.000 2.147 80 G HA2 -0.426 nan 3.960 nan 0.000 0.244 80 G HA3 -0.426 nan 3.960 nan 0.000 0.244 80 G C -1.968 172.944 174.900 0.019 0.000 1.005 80 G CA -0.063 45.048 45.100 0.019 0.000 0.713 80 G HN 0.010 8.271 8.290 0.026 0.044 0.515 81 D N -2.280 118.136 120.400 0.027 0.000 2.570 81 D HA 0.305 nan 4.640 nan 0.000 0.244 81 D C -1.655 174.672 176.300 0.045 0.000 1.178 81 D CA -2.093 51.920 54.000 0.023 0.000 0.881 81 D CB 2.775 43.583 40.800 0.013 0.000 1.453 81 D HN -0.393 7.888 8.370 0.034 0.110 0.447 82 I N 1.661 122.250 120.570 0.032 0.000 2.371 82 I HA 0.290 nan 4.170 nan 0.000 0.290 82 I C -0.916 175.235 176.117 0.057 0.000 1.028 82 I CA -0.160 61.173 61.300 0.056 0.000 1.345 82 I CB 0.146 38.120 38.000 -0.043 0.000 1.407 82 I HN 0.091 8.304 8.210 0.006 0.000 0.501 83 V N 8.293 128.276 119.914 0.115 0.000 2.334 83 V HA 0.297 nan 4.120 nan 0.000 0.281 83 V C -0.861 175.307 176.094 0.124 0.000 1.016 83 V CA -1.245 61.105 62.300 0.084 0.000 0.832 83 V CB 1.333 33.199 31.823 0.073 0.000 0.999 83 V HN 0.833 9.132 8.190 0.182 0.000 0.439 84 c N 8.089 126.727 118.600 0.063 0.000 2.637 84 c HA 0.350 nan 4.570 nan 0.000 0.418 84 c C 0.011 174.142 174.090 0.068 0.000 1.319 84 c CA 0.536 56.904 56.329 0.064 0.000 1.949 84 c CB -1.166 41.312 42.510 -0.054 0.000 2.639 84 c HN 0.679 8.919 8.230 0.017 0.000 0.594 85 G N 2.609 111.471 108.800 0.102 0.000 3.107 85 G HA2 0.418 nan 3.960 nan 0.000 0.233 85 G HA3 0.418 nan 3.960 nan 0.000 0.233 85 G C -1.932 173.011 174.900 0.072 0.000 1.168 85 G CA -0.439 44.703 45.100 0.071 0.000 0.801 85 G HN 0.721 9.004 8.290 0.158 0.102 0.605 89 D N 1.691 122.105 120.400 0.024 0.000 2.381 89 D HA 0.360 nan 4.640 nan 0.000 0.235 89 D C -1.090 175.218 176.300 0.014 0.000 1.068 89 D CA -2.303 51.709 54.000 0.019 0.000 0.832 89 D CB 2.321 43.138 40.800 0.027 0.000 1.101 89 D HN -0.172 8.145 8.370 0.032 0.073 0.515 90 P HA -0.129 nan 4.420 nan 0.000 0.216 90 P C 0.920 178.212 177.300 -0.013 0.000 1.153 90 P CA 1.450 64.545 63.100 -0.007 0.000 0.848 90 P CB 0.383 32.077 31.700 -0.011 0.000 0.787 91 c N -3.829 114.765 118.600 -0.010 0.000 2.446 91 c HA -0.280 nan 4.570 nan 0.000 0.277 91 c C 1.758 175.840 174.090 -0.014 0.000 1.275 91 c CA 3.000 59.317 56.329 -0.019 0.000 1.727 91 c CB -1.175 41.325 42.510 -0.017 0.000 2.010 91 c HN -0.088 8.275 8.230 -0.006 -0.137 0.486 92 K N -0.853 119.557 120.400 0.017 0.000 2.097 92 K HA -0.385 nan 4.320 nan 0.000 0.205 92 K C 2.178 178.798 176.600 0.034 0.000 1.050 92 K CA 3.243 59.568 56.287 0.063 0.000 0.938 92 K CB -0.278 32.287 32.500 0.108 0.000 0.718 92 K HN -0.629 7.862 8.250 0.020 -0.228 0.442 93 K N -0.006 120.396 120.400 0.004 0.000 2.097 93 K HA -0.367 nan 4.320 nan 0.000 0.206 93 K C 2.066 178.606 176.600 -0.099 0.000 1.049 93 K CA 3.309 59.569 56.287 -0.044 0.000 0.933 93 K CB -0.162 32.325 32.500 -0.021 0.000 0.717 93 K HN -0.160 8.098 8.250 0.013 0.000 0.442 94 E N -0.761 119.393 120.200 -0.077 0.000 2.085 94 E HA -0.365 nan 4.350 nan 0.000 0.194 94 E C 2.546 179.073 176.600 -0.122 0.000 0.994 94 E CA 3.062 59.407 56.400 -0.092 0.000 0.801 94 E CB -0.212 29.443 29.700 -0.076 0.000 0.743 94 E HN -0.353 7.898 8.360 -0.052 0.078 0.453 95 I N -0.973 119.525 120.570 -0.120 0.000 2.226 95 I HA -0.483 nan 4.170 nan 0.000 0.245 95 I C 1.668 177.628 176.117 -0.261 0.000 1.100 95 I CA 4.037 65.263 61.300 -0.124 0.000 1.374 95 I CB -0.207 37.776 38.000 -0.027 0.000 1.057 95 I HN -0.506 7.652 8.210 -0.085 0.000 0.413 96 c N 0.373 118.630 118.600 -0.573 0.000 2.429 96 c HA -0.466 nan 4.570 nan 0.000 0.277 96 c C 2.003 175.827 174.090 -0.444 0.000 1.262 96 c CA 4.237 59.954 56.329 -1.020 0.000 1.733 96 c CB -1.904 40.039 42.510 -0.945 0.000 2.010 96 c HN -0.220 7.764 8.230 -0.412 0.000 0.483 97 E N -0.649 119.390 120.200 -0.269 0.000 2.118 97 E HA -0.379 nan 4.350 nan 0.000 0.195 97 E C 2.424 178.934 176.600 -0.149 0.000 0.992 97 E CA 3.149 59.445 56.400 -0.174 0.000 0.804 97 E CB -0.888 28.734 29.700 -0.129 0.000 0.741 97 E HN 0.004 8.214 8.360 -0.250 0.000 0.458 98 c N -0.047 118.471 118.600 -0.137 0.000 2.432 98 c HA -0.301 nan 4.570 nan 0.000 0.277 98 c C 2.069 176.116 174.090 -0.071 0.000 1.249 98 c CA 4.716 60.967 56.329 -0.130 0.000 1.725 98 c CB -1.635 40.800 42.510 -0.124 0.000 2.028 98 c HN -0.026 8.120 8.230 -0.139 0.000 0.477 99 D N -0.091 120.281 120.400 -0.046 0.000 2.117 99 D HA -0.198 nan 4.640 nan 0.000 0.198 99 D C 2.248 178.561 176.300 0.022 0.000 0.982 99 D CA 3.430 57.426 54.000 -0.007 0.000 0.828 99 D CB -0.646 40.260 40.800 0.176 0.000 0.967 99 D HN -0.187 8.140 8.370 -0.072 0.000 0.464 100 R N 0.095 120.548 120.500 -0.078 0.000 2.070 100 R HA -0.353 nan 4.340 nan 0.000 0.233 100 R C 1.992 178.229 176.300 -0.105 0.000 1.137 100 R CA 3.289 59.331 56.100 -0.096 0.000 0.945 100 R CB 0.049 30.269 30.300 -0.133 0.000 0.845 100 R HN 0.199 8.386 8.270 -0.139 0.000 0.430 101 A N -1.720 121.028 122.820 -0.120 0.000 1.883 101 A HA -0.303 nan 4.320 nan 0.000 0.217 101 A C 1.955 179.410 177.584 -0.216 0.000 1.186 101 A CA 2.997 54.949 52.037 -0.142 0.000 0.624 101 A CB -0.924 17.994 19.000 -0.136 0.000 0.822 101 A HN -0.015 8.065 8.150 -0.118 0.000 0.444 102 A N -2.481 120.188 122.820 -0.251 0.000 1.930 102 A HA -0.293 nan 4.320 nan 0.000 0.217 102 A C 1.814 178.954 177.584 -0.740 0.000 1.175 102 A CA 2.763 54.475 52.037 -0.541 0.000 0.627 102 A CB -0.701 17.994 19.000 -0.509 0.000 0.815 102 A HN -0.234 7.822 8.150 -0.157 0.000 0.443 103 A N -1.167 121.487 122.820 -0.277 0.000 1.933 103 A HA -0.306 nan 4.320 nan 0.000 0.218 103 A C 2.084 179.587 177.584 -0.135 0.000 1.175 103 A CA 3.049 55.009 52.037 -0.129 0.000 0.628 103 A CB -0.746 18.251 19.000 -0.005 0.000 0.814 103 A HN -0.143 7.942 8.150 -0.108 0.000 0.444 104 I N -2.222 118.258 120.570 -0.151 0.000 2.286 104 I HA -0.493 nan 4.170 nan 0.000 0.245 104 I C 1.206 177.249 176.117 -0.124 0.000 1.104 104 I CA 4.140 65.378 61.300 -0.104 0.000 1.397 104 I CB -0.030 37.916 38.000 -0.090 0.000 1.072 104 I HN -0.233 7.882 8.210 -0.159 0.000 0.417 105 c N 0.964 119.429 118.600 -0.225 0.000 2.413 105 c HA -0.409 nan 4.570 nan 0.000 0.277 105 c C 2.290 176.311 174.090 -0.115 0.000 1.265 105 c CA 4.658 60.862 56.329 -0.207 0.000 1.752 105 c CB -2.080 40.243 42.510 -0.312 0.000 1.998 105 c HN 0.116 8.103 8.230 -0.287 0.071 0.489 106 F N -1.251 118.614 119.950 -0.142 0.000 2.102 106 F HA -0.288 nan 4.527 nan 0.000 0.298 106 F C 2.792 178.533 175.800 -0.098 0.000 1.105 106 F CA 2.155 60.037 58.000 -0.196 0.000 1.239 106 F CB -1.153 37.563 39.000 -0.473 0.000 0.991 106 F HN 0.054 8.046 8.300 -0.514 0.000 0.474 107 R N 0.103 120.664 120.500 0.102 0.000 2.080 107 R HA -0.386 nan 4.340 nan 0.000 0.236 107 R C 2.382 178.700 176.300 0.029 0.000 1.137 107 R CA 3.520 59.645 56.100 0.041 0.000 0.943 107 R CB -0.204 30.103 30.300 0.011 0.000 0.846 107 R HN -0.277 8.037 8.270 0.074 0.000 0.431 108 D N -2.096 118.315 120.400 0.018 0.000 2.310 108 D HA -0.138 nan 4.640 nan 0.000 0.212 108 D C 1.035 177.357 176.300 0.036 0.000 0.965 108 D CA 2.727 56.735 54.000 0.014 0.000 0.879 108 D CB -0.523 40.274 40.800 -0.005 0.000 0.921 108 D HN 0.256 8.627 8.370 0.003 0.000 0.510 109 N N -2.164 116.579 118.700 0.071 0.000 2.238 109 N HA 0.148 nan 4.740 nan 0.000 0.222 109 N C 1.160 176.745 175.510 0.124 0.000 1.133 109 N CA -0.435 52.673 53.050 0.097 0.000 0.854 109 N CB 0.503 39.064 38.487 0.122 0.000 1.041 109 N HN -0.471 7.819 8.380 0.087 0.142 0.510 110 L N -0.555 120.717 121.223 0.083 0.000 2.131 110 L HA -0.298 nan 4.340 nan 0.000 0.210 110 L C 1.704 178.614 176.870 0.068 0.000 1.092 110 L CA 3.353 58.224 54.840 0.051 0.000 0.759 110 L CB -0.549 41.492 42.059 -0.031 0.000 0.903 110 L HN -0.641 7.560 8.230 0.060 0.065 0.435 111 T N -3.201 111.387 114.554 0.058 0.000 2.778 111 T HA -0.312 nan 4.350 nan 0.000 0.269 111 T C 1.039 175.790 174.700 0.085 0.000 1.050 111 T CA 2.723 64.856 62.100 0.055 0.000 1.137 111 T CB -0.500 68.393 68.868 0.043 0.000 0.860 111 T HN 0.182 8.451 8.240 0.049 0.000 0.468 112 L N -2.578 118.715 121.223 0.117 0.000 2.554 112 L HA 0.236 nan 4.340 nan 0.000 0.225 112 L C -0.101 176.887 176.870 0.198 0.000 1.104 112 L CA -0.477 54.446 54.840 0.138 0.000 0.866 112 L CB -0.825 41.309 42.059 0.126 0.000 1.047 112 L HN -0.593 7.669 8.230 0.117 0.039 0.468 113 Y N 0.389 120.738 120.300 0.083 0.000 2.717 113 Y HA -0.329 nan 4.550 nan 0.000 0.330 113 Y C -0.401 175.613 175.900 0.192 0.000 1.217 113 Y CA 1.513 59.678 58.100 0.110 0.000 1.506 113 Y CB 0.503 38.928 38.460 -0.058 0.000 1.268 113 Y HN -0.676 7.650 8.280 0.276 0.120 0.561 114 N N 9.025 127.642 118.700 -0.139 0.000 2.751 114 N HA 0.227 nan 4.740 nan 0.000 0.238 114 N C -0.452 175.050 175.510 -0.014 0.000 1.351 114 N CA -0.446 52.609 53.050 0.008 0.000 0.751 114 N CB 0.424 38.955 38.487 0.073 0.000 1.342 114 N HN 0.421 8.709 8.380 -0.152 0.000 0.540 115 D N 3.516 123.931 120.400 0.025 0.000 2.263 115 D HA -0.303 nan 4.640 nan 0.000 0.208 115 D C 1.298 177.676 176.300 0.130 0.000 0.971 115 D CA 2.880 57.015 54.000 0.225 0.000 0.867 115 D CB -0.186 40.914 40.800 0.501 0.000 0.929 115 D HN 0.463 8.834 8.370 0.002 0.000 0.492 116 K N -0.661 119.773 120.400 0.057 0.000 2.057 116 K HA -0.224 nan 4.320 nan 0.000 0.207 116 K C 1.852 178.419 176.600 -0.055 0.000 1.049 116 K CA 2.089 58.388 56.287 0.021 0.000 0.931 116 K CB -0.480 32.022 32.500 0.004 0.000 0.714 116 K HN -0.569 7.773 8.250 0.054 -0.060 0.440 117 K N -1.641 118.636 120.400 -0.204 0.000 2.044 117 K HA -0.117 nan 4.320 nan 0.000 0.204 117 K C 1.810 178.129 176.600 -0.467 0.000 1.049 117 K CA 1.732 57.766 56.287 -0.421 0.000 0.945 117 K CB 0.436 32.503 32.500 -0.722 0.000 0.724 117 K HN -0.469 7.961 8.250 -0.193 -0.296 0.440 118 Y N -5.518 114.613 120.300 -0.282 0.000 2.449 118 Y HA 0.098 nan 4.550 nan 0.000 0.254 118 Y C -0.700 174.995 175.900 -0.342 0.000 1.140 118 Y CA -0.121 57.648 58.100 -0.550 0.000 1.272 118 Y CB 0.877 38.566 38.460 -1.284 0.000 1.114 118 Y HN -0.315 7.701 8.280 -0.441 0.000 0.525 119 W N 1.087 122.313 121.300 -0.123 0.000 2.210 119 W HA -0.350 nan 4.660 nan 0.000 0.330 119 W C -0.281 176.286 176.519 0.080 0.000 1.334 119 W CA 2.065 59.426 57.345 0.027 0.000 1.227 119 W CB 0.756 30.266 29.460 0.083 0.000 1.178 119 W HN -0.059 8.153 8.180 0.196 0.085 0.560 120 A N 6.491 129.076 122.820 -0.392 0.000 2.466 120 A HA -0.452 nan 4.320 nan 0.000 0.295 120 A C -0.880 176.727 177.584 0.037 0.000 1.465 120 A CA 0.628 52.569 52.037 -0.160 0.000 0.744 120 A CB -1.897 17.118 19.000 0.024 0.000 1.098 120 A HN 0.866 8.425 8.150 -0.986 0.000 0.402 121 F N -0.902 118.972 119.950 -0.126 0.000 2.216 121 F HA -0.298 nan 4.527 nan 0.000 0.300 121 F C -0.138 175.631 175.800 -0.051 0.000 1.085 121 F CA 0.048 58.010 58.000 -0.063 0.000 1.326 121 F CB 0.572 39.544 39.000 -0.046 0.000 1.027 121 F HN 0.271 8.636 8.300 0.108 0.000 0.497 122 G N -3.010 105.753 108.800 -0.062 0.000 2.788 122 G HA2 -0.231 nan 3.960 nan 0.000 0.686 122 G HA3 -0.231 nan 3.960 nan 0.000 0.686 122 G C -0.450 174.377 174.900 -0.121 0.000 1.147 122 G CA -0.907 44.119 45.100 -0.123 0.000 0.755 122 G HN -0.749 7.547 8.290 0.024 0.009 0.634 123 A N 1.942 124.715 122.820 -0.079 0.000 1.933 123 A HA -0.215 nan 4.320 nan 0.000 0.218 123 A C 1.812 179.354 177.584 -0.071 0.000 1.175 123 A CA 2.401 54.402 52.037 -0.061 0.000 0.628 123 A CB -0.017 18.958 19.000 -0.042 0.000 0.814 123 A HN 0.320 8.428 8.150 -0.069 0.000 0.444 124 K N -0.862 119.484 120.400 -0.090 0.000 2.103 124 K HA -0.227 nan 4.320 nan 0.000 0.207 124 K C 0.879 177.421 176.600 -0.097 0.000 1.048 124 K CA 2.205 58.442 56.287 -0.084 0.000 0.930 124 K CB -0.603 31.842 32.500 -0.091 0.000 0.716 124 K HN 0.186 8.376 8.250 -0.099 0.000 0.444 125 N N -3.657 114.942 118.700 -0.169 0.000 2.550 125 N HA -0.053 nan 4.740 nan 0.000 0.186 125 N C -0.686 174.818 175.510 -0.010 0.000 1.110 125 N CA 0.941 53.876 53.050 -0.193 0.000 0.912 125 N CB 0.907 39.016 38.487 -0.631 0.000 0.968 125 N HN -0.535 7.694 8.380 -0.208 0.027 0.448 126 c N 0.516 119.111 118.600 -0.009 0.000 3.276 126 c HA 0.468 nan 4.570 nan 0.000 0.226 126 c C -2.532 171.554 174.090 -0.006 0.000 1.502 126 c CA -3.008 53.332 56.329 0.018 0.000 1.488 126 c CB -1.116 41.388 42.510 -0.010 0.000 2.014 126 c HN -0.413 7.581 8.230 -0.049 0.206 0.492 127 P HA -0.054 nan 4.420 nan 0.000 0.264 127 P C 0.328 177.635 177.300 0.012 0.000 1.193 127 P CA 0.338 63.439 63.100 0.002 0.000 0.763 127 P CB 0.391 32.095 31.700 0.006 0.000 0.810 128 Q N 5.967 125.774 119.800 0.011 0.000 2.152 128 Q HA -0.459 nan 4.340 nan 0.000 0.206 128 Q C 2.375 178.393 176.000 0.030 0.000 0.985 128 Q CA 3.859 59.676 55.803 0.023 0.000 0.863 128 Q CB -1.294 27.455 28.738 0.019 0.000 0.904 128 Q HN 0.807 9.079 8.270 0.004 0.000 0.422 129 E N -0.871 119.342 120.200 0.023 0.000 2.274 129 E HA -0.146 nan 4.350 nan 0.000 0.194 129 E C 1.077 177.692 176.600 0.026 0.000 0.996 129 E CA 1.814 58.228 56.400 0.023 0.000 0.840 129 E CB -0.894 28.816 29.700 0.016 0.000 0.772 129 E HN 0.494 8.835 8.360 0.017 0.029 0.491 130 E N -1.700 118.517 120.200 0.028 0.000 2.437 130 E HA 0.052 nan 4.350 nan 0.000 0.189 130 E C -0.713 175.909 176.600 0.038 0.000 1.054 130 E CA -0.474 55.942 56.400 0.026 0.000 0.874 130 E CB -0.151 29.564 29.700 0.025 0.000 1.011 130 E HN -0.428 7.798 8.360 0.027 0.151 0.474 131 S N 1.102 116.839 115.700 0.062 0.000 2.466 131 S HA -0.198 nan 4.470 nan 0.000 0.286 131 S C -0.666 173.981 174.600 0.078 0.000 1.221 131 S CA 1.300 59.566 58.200 0.109 0.000 1.091 131 S CB 0.330 63.615 63.200 0.141 0.000 0.956 131 S HN -0.669 7.600 8.310 0.056 0.075 0.501 132 E N 7.848 128.052 120.200 0.006 0.000 2.417 132 E HA 0.008 nan 4.350 nan 0.000 0.261 132 E C -1.309 175.386 176.600 0.157 0.000 1.000 132 E CA -2.105 54.271 56.400 -0.041 0.000 0.919 132 E CB 0.444 29.941 29.700 -0.340 0.000 0.955 132 E HN -0.446 7.898 8.360 -0.028 0.000 0.455 133 P HA 0.020 nan 4.420 nan 0.000 0.274 133 P C -0.961 176.485 177.300 0.243 0.000 1.231 133 P CA -0.608 62.598 63.100 0.176 0.000 0.790 133 P CB 0.499 32.252 31.700 0.088 0.000 0.951 134 c N 0.000 118.652 118.600 0.086 0.000 2.653 134 c HA 0.000 nan 4.570 nan 0.000 0.325 134 c CA 0.000 56.270 56.329 -0.098 0.000 1.963 134 c CB 0.000 42.378 42.510 -0.220 0.000 2.134 134 c HN 0.000 8.259 8.230 0.049 0.000 0.568