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 2bbk_1_M DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.722 174.700 0.036 0.000 1.109 7 T CA 0.000 62.119 62.100 0.031 0.000 1.349 7 T CB 0.000 68.881 68.868 0.022 0.000 0.612 8 D N 4.611 125.031 120.400 0.033 0.000 2.368 8 D HA 0.155 4.795 4.640 0.001 0.000 0.268 8 D C -1.448 174.882 176.300 0.050 0.000 1.298 8 D CA -1.564 52.457 54.000 0.036 0.000 0.938 8 D CB 1.281 42.099 40.800 0.031 0.000 1.101 8 D HN 0.111 nan 8.370 nan 0.000 0.509 9 P HA -0.094 nan 4.420 nan 0.000 0.220 9 P C 0.914 178.255 177.300 0.070 0.000 1.148 9 P CA 0.834 63.973 63.100 0.065 0.000 0.803 9 P CB 0.252 31.982 31.700 0.050 0.000 0.782 10 R N -0.646 119.886 120.500 0.053 0.000 2.299 10 R HA 0.288 4.628 4.340 0.001 0.000 0.197 10 R C 1.050 177.385 176.300 0.058 0.000 0.971 10 R CA -0.072 56.058 56.100 0.050 0.000 1.030 10 R CB -0.144 30.176 30.300 0.035 0.000 0.932 10 R HN 0.137 nan 8.270 nan 0.000 0.477 11 A N 1.762 124.621 122.820 0.065 0.000 2.332 11 A HA 0.131 4.451 4.320 0.001 0.000 0.258 11 A C -0.095 177.548 177.584 0.098 0.000 1.087 11 A CA -0.437 51.639 52.037 0.065 0.000 0.802 11 A CB 0.322 19.353 19.000 0.051 0.000 1.042 11 A HN 0.153 nan 8.150 nan 0.000 0.489 12 K N 0.584 121.038 120.400 0.090 0.000 2.524 12 K HA -0.065 4.256 4.320 0.001 0.000 0.279 12 K C -0.586 176.128 176.600 0.190 0.000 0.993 12 K CA 0.179 56.542 56.287 0.126 0.000 1.030 12 K CB 0.263 32.814 32.500 0.085 0.000 0.891 12 K HN 0.646 nan 8.250 nan 0.000 0.488 13 W N 5.007 126.327 121.300 0.034 0.000 2.266 13 W HA 0.262 4.922 4.660 0.000 0.000 0.317 13 W C -1.131 175.424 176.519 0.060 0.000 1.310 13 W CA -0.407 56.969 57.345 0.051 0.000 1.207 13 W CB 0.705 30.201 29.460 0.061 0.000 1.199 13 W HN 0.161 nan 8.180 nan 0.000 0.544 14 V N 9.499 129.173 119.914 -0.400 0.000 2.378 14 V HA 0.334 4.455 4.120 0.001 0.000 0.288 14 V C -1.681 174.001 176.094 -0.687 0.000 1.016 14 V CA -1.924 60.157 62.300 -0.364 0.000 0.840 14 V CB 1.112 32.819 31.823 -0.192 0.000 0.994 14 V HN 0.460 nan 8.190 nan 0.000 0.431 15 P HA 0.501 nan 4.420 nan 0.000 0.279 15 P C -1.306 175.876 177.300 -0.197 0.000 1.252 15 P CA -0.520 62.278 63.100 -0.504 0.000 0.811 15 P CB 1.213 32.877 31.700 -0.060 0.000 1.035 16 Q N -0.361 119.375 119.800 -0.107 0.000 2.484 16 Q HA 0.573 4.914 4.340 0.001 0.000 0.285 16 Q C -0.994 175.067 176.000 0.103 0.000 1.097 16 Q CA -0.541 55.262 55.803 0.001 0.000 0.802 16 Q CB 0.909 29.658 28.738 0.019 0.000 1.444 16 Q HN 0.168 nan 8.270 nan 0.000 0.429 17 D N -0.597 119.886 120.400 0.139 0.000 2.696 17 D HA 0.167 4.808 4.640 0.001 0.000 0.269 17 D C -0.438 176.048 176.300 0.308 0.000 1.319 17 D CA 0.040 54.204 54.000 0.273 0.000 0.826 17 D CB 0.134 41.004 40.800 0.116 0.000 1.086 17 D HN 0.701 nan 8.370 nan 0.000 0.481 18 N N -1.270 117.583 118.700 0.254 0.000 2.257 18 N HA 0.015 4.756 4.740 0.001 0.000 0.200 18 N C -0.457 175.117 175.510 0.106 0.000 1.163 18 N CA -0.203 52.940 53.050 0.155 0.000 0.891 18 N CB 1.027 39.565 38.487 0.086 0.000 1.067 18 N HN -0.049 nan 8.380 nan 0.000 0.497 19 D N 1.470 121.944 120.400 0.123 0.000 2.476 19 D HA 0.178 4.819 4.640 0.001 0.000 0.251 19 D C 1.030 177.242 176.300 -0.148 0.000 1.291 19 D CA -0.701 53.299 54.000 0.001 0.000 0.939 19 D CB 1.587 42.411 40.800 0.040 0.000 1.221 19 D HN 0.214 nan 8.370 nan 0.000 0.567 20 I N 0.559 120.873 120.570 -0.427 0.000 2.756 20 I HA -0.071 4.099 4.170 0.001 0.000 0.262 20 I C 0.957 176.975 176.117 -0.164 0.000 1.225 20 I CA 0.770 61.623 61.300 -0.745 0.000 1.472 20 I CB 0.052 37.591 38.000 -0.768 0.000 1.094 20 I HN 0.244 nan 8.210 nan 0.000 0.454 21 Q N 1.690 121.458 119.800 -0.054 0.000 2.360 21 Q HA 0.362 4.702 4.340 0.001 0.000 0.202 21 Q C 0.795 176.852 176.000 0.095 0.000 0.915 21 Q CA 0.113 55.935 55.803 0.032 0.000 0.943 21 Q CB 0.411 29.149 28.738 -0.001 0.000 1.064 21 Q HN 0.676 nan 8.270 nan 0.000 0.511 22 A N -0.022 122.881 122.820 0.138 0.000 2.304 22 A HA 0.115 4.436 4.320 0.001 0.000 0.301 22 A C 0.721 178.488 177.584 0.305 0.000 1.132 22 A CA -0.538 51.603 52.037 0.173 0.000 0.819 22 A CB 0.895 19.978 19.000 0.137 0.000 1.094 22 A HN 0.410 nan 8.150 nan 0.000 0.492 23 c N 0.858 119.617 118.600 0.265 0.000 2.472 23 c HA 0.001 4.571 4.570 0.001 0.000 0.278 23 c C 1.326 175.731 174.090 0.525 0.000 1.447 23 c CA 1.188 57.734 56.329 0.362 0.000 1.773 23 c CB -1.619 41.045 42.510 0.258 0.000 1.793 23 c HN 0.861 nan 8.230 nan 0.000 0.544 24 D N -1.487 119.112 120.400 0.331 0.000 2.340 24 D HA 0.005 4.646 4.640 0.001 0.000 0.217 24 D C 0.416 176.795 176.300 0.132 0.000 1.081 24 D CA -0.420 53.639 54.000 0.099 0.000 0.842 24 D CB -0.904 39.742 40.800 -0.256 0.000 0.934 24 D HN 0.543 nan 8.370 nan 0.000 0.511 25 Y N 2.569 122.964 120.300 0.159 0.000 2.712 25 Y HA -0.023 4.528 4.550 0.000 0.000 0.333 25 Y C 1.849 177.793 175.900 0.074 0.000 1.225 25 Y CA -0.824 57.268 58.100 -0.014 0.000 1.499 25 Y CB 0.546 38.838 38.460 -0.281 0.000 1.288 25 Y HN 0.159 nan 8.280 nan 0.000 0.575 26 W N 5.896 126.813 121.300 -0.639 0.000 2.321 26 W HA -0.245 4.415 4.660 0.000 0.000 0.306 26 W C 0.870 177.337 176.519 -0.087 0.000 1.217 26 W CA 1.793 58.972 57.345 -0.276 0.000 1.257 26 W CB -0.531 28.715 29.460 -0.357 0.000 1.145 26 W HN 0.604 nan 8.180 nan 0.000 0.509 27 R N -0.030 119.762 120.500 -1.181 0.000 2.280 27 R HA -0.083 4.258 4.340 0.001 0.000 0.207 27 R C 1.213 177.502 176.300 -0.017 0.000 1.043 27 R CA 0.849 56.449 56.100 -0.832 0.000 1.006 27 R CB -0.488 29.220 30.300 -0.987 0.000 0.885 27 R HN 0.286 nan 8.270 nan 0.000 0.467 28 H N -0.411 118.770 119.070 0.186 0.000 2.567 28 H HA 0.025 4.581 4.556 0.001 0.000 0.294 28 H C 1.919 177.272 175.328 0.042 0.000 1.050 28 H CA -0.511 55.692 56.048 0.259 0.000 1.168 28 H CB -0.604 29.335 29.762 0.295 0.000 1.422 28 H HN 0.328 nan 8.280 nan 0.000 0.562 29 c N -1.072 117.561 118.600 0.055 0.000 2.409 29 c HA 0.023 4.593 4.570 0.001 0.000 0.288 29 c C 1.730 175.563 174.090 -0.427 0.000 1.395 29 c CA 0.771 56.786 56.329 -0.523 0.000 1.792 29 c CB -0.589 41.741 42.510 -0.301 0.000 1.847 29 c HN 0.397 nan 8.230 nan 0.000 0.534 30 S N -0.705 114.835 115.700 -0.267 0.000 3.025 30 S HA 0.432 4.902 4.470 0.001 0.000 0.251 30 S C -0.147 173.948 174.600 -0.842 0.000 0.954 30 S CA -0.524 57.422 58.200 -0.423 0.000 1.092 30 S CB -0.433 62.657 63.200 -0.184 0.000 1.079 30 S HN 0.610 nan 8.310 nan 0.000 0.543 31 I N 1.792 121.941 120.570 -0.702 0.000 2.662 31 I HA 0.360 4.531 4.170 0.001 0.000 0.291 31 I C -0.701 175.215 176.117 -0.335 0.000 1.046 31 I CA 0.052 60.984 61.300 -0.614 0.000 1.361 31 I CB 0.861 38.704 38.000 -0.263 0.000 1.429 31 I HN 0.158 nan 8.210 nan 0.000 0.558 32 D N 4.805 125.055 120.400 -0.250 0.000 2.386 32 D HA 0.591 5.231 4.640 0.001 0.000 0.247 32 D C -0.294 175.884 176.300 -0.202 0.000 1.336 32 D CA 0.443 54.323 54.000 -0.199 0.000 0.976 32 D CB 1.049 41.729 40.800 -0.201 0.000 1.257 32 D HN 0.825 nan 8.370 nan 0.000 0.570 33 G N 3.385 112.105 108.800 -0.133 0.000 2.174 33 G HA2 0.005 3.965 3.960 0.001 0.000 0.070 33 G HA3 0.005 3.965 3.960 0.001 0.000 0.070 33 G C -1.226 173.713 174.900 0.065 0.000 1.120 33 G CA -0.704 44.361 45.100 -0.058 0.000 1.194 33 G HN 0.482 nan 8.290 nan 0.000 0.435 34 N N -0.138 118.656 118.700 0.157 0.000 2.242 34 N HA 0.528 5.268 4.740 0.001 0.000 0.292 34 N C -0.999 174.478 175.510 -0.054 0.000 1.125 34 N CA -0.638 52.420 53.050 0.012 0.000 0.783 34 N CB 2.632 41.096 38.487 -0.038 0.000 1.558 34 N HN 0.406 nan 8.380 nan 0.000 0.472 35 I N 1.289 121.796 120.570 -0.106 0.000 2.452 35 I HA 0.050 4.220 4.170 0.001 0.000 0.287 35 I C 1.481 177.536 176.117 -0.102 0.000 1.079 35 I CA -0.426 60.791 61.300 -0.138 0.000 1.387 35 I CB 0.529 38.431 38.000 -0.163 0.000 1.404 35 I HN 0.617 nan 8.210 nan 0.000 0.522 36 c N 3.499 122.049 118.600 -0.084 0.000 2.419 36 c HA -0.149 4.421 4.570 0.001 0.000 0.281 36 c C 2.284 176.343 174.090 -0.052 0.000 1.336 36 c CA 0.757 57.040 56.329 -0.077 0.000 1.770 36 c CB -1.065 41.416 42.510 -0.048 0.000 1.929 36 c HN 0.902 nan 8.230 nan 0.000 0.509 37 D N -0.233 120.142 120.400 -0.042 0.000 2.265 37 D HA -0.122 4.518 4.640 0.001 0.000 0.208 37 D C 1.616 177.896 176.300 -0.034 0.000 0.977 37 D CA 1.003 54.981 54.000 -0.036 0.000 0.871 37 D CB -0.144 40.632 40.800 -0.040 0.000 0.925 37 D HN 0.490 nan 8.370 nan 0.000 0.485 38 c N -0.176 118.400 118.600 -0.040 0.000 2.576 38 c HA 0.212 4.783 4.570 0.001 0.000 0.267 38 c C 1.433 175.509 174.090 -0.023 0.000 1.364 38 c CA 0.503 56.813 56.329 -0.031 0.000 1.723 38 c CB -1.297 41.193 42.510 -0.035 0.000 1.778 38 c HN 0.389 nan 8.230 nan 0.000 0.572 39 S N -1.233 114.456 115.700 -0.018 0.000 3.021 39 S HA 0.492 4.963 4.470 0.001 0.000 0.252 39 S C 0.862 175.482 174.600 0.034 0.000 0.996 39 S CA 0.547 58.764 58.200 0.027 0.000 1.084 39 S CB 0.081 63.326 63.200 0.074 0.000 1.021 39 S HN 0.827 nan 8.310 nan 0.000 0.566 40 G N -0.038 108.763 108.800 0.002 0.000 2.179 40 G HA2 -0.082 3.879 3.960 0.001 0.000 0.220 40 G HA3 -0.082 3.879 3.960 0.001 0.000 0.220 40 G C 0.569 175.453 174.900 -0.026 0.000 0.990 40 G CA -0.100 44.993 45.100 -0.011 0.000 0.646 40 G HN 1.080 nan 8.290 nan 0.000 0.517 41 G N -0.239 108.546 108.800 -0.026 0.000 2.714 41 G HA2 0.863 4.824 3.960 0.001 0.000 0.197 41 G HA3 0.863 4.824 3.960 0.001 0.000 0.197 41 G C 0.437 175.319 174.900 -0.031 0.000 1.449 41 G CA 0.951 46.030 45.100 -0.034 0.000 1.065 41 G HN 1.777 nan 8.290 nan 0.000 0.575 42 S N -2.325 113.357 115.700 -0.030 0.000 2.819 42 S HA 0.370 4.841 4.470 0.001 0.000 0.299 42 S C 0.856 175.440 174.600 -0.026 0.000 1.192 42 S CA -0.110 58.071 58.200 -0.031 0.000 0.847 42 S CB 1.001 64.183 63.200 -0.030 0.000 1.224 42 S HN 0.727 nan 8.310 nan 0.000 0.537 43 L N 1.317 122.521 121.223 -0.031 0.000 2.127 43 L HA 0.088 4.429 4.340 0.001 0.000 0.211 43 L C 1.963 178.830 176.870 -0.005 0.000 1.089 43 L CA 2.771 57.602 54.840 -0.014 0.000 0.757 43 L CB -0.675 41.357 42.059 -0.045 0.000 0.899 43 L HN 1.078 nan 8.230 nan 0.000 0.434 44 T N -4.874 109.668 114.554 -0.020 0.000 3.170 44 T HA 0.333 4.684 4.350 0.001 0.000 0.288 44 T C 0.259 174.945 174.700 -0.022 0.000 0.992 44 T CA -0.487 61.599 62.100 -0.023 0.000 0.909 44 T CB -0.589 68.259 68.868 -0.032 0.000 1.133 44 T HN 0.294 nan 8.240 nan 0.000 0.530 45 N N -0.280 118.407 118.700 -0.022 0.000 2.265 45 N HA 0.609 5.349 4.740 0.001 0.000 0.300 45 N C -1.089 174.402 175.510 -0.031 0.000 1.148 45 N CA -0.859 52.175 53.050 -0.026 0.000 0.772 45 N CB 1.732 40.203 38.487 -0.027 0.000 1.434 45 N HN 0.133 nan 8.380 nan 0.000 0.481 46 c N 1.610 120.187 118.600 -0.039 0.000 2.595 46 c HA 0.413 4.984 4.570 0.001 0.000 0.384 46 c C -1.839 172.206 174.090 -0.075 0.000 1.289 46 c CA -0.797 55.499 56.329 -0.056 0.000 2.372 46 c CB -0.071 42.398 42.510 -0.068 0.000 2.593 46 c HN 0.562 nan 8.230 nan 0.000 0.639 47 P HA 0.250 nan 4.420 nan 0.000 0.274 47 P C -2.543 174.649 177.300 -0.179 0.000 1.237 47 P CA -0.984 62.041 63.100 -0.124 0.000 0.793 47 P CB -0.360 31.254 31.700 -0.143 0.000 0.977 48 P HA 0.050 nan 4.420 nan 0.000 0.266 48 P C 1.062 178.252 177.300 -0.183 0.000 1.195 48 P CA 1.119 64.149 63.100 -0.117 0.000 0.768 48 P CB 0.036 31.699 31.700 -0.062 0.000 0.838 49 G N 1.081 109.812 108.800 -0.115 0.000 2.299 49 G HA2 -0.237 3.724 3.960 0.001 0.000 0.237 49 G HA3 -0.237 3.724 3.960 0.001 0.000 0.237 49 G C 0.453 175.271 174.900 -0.136 0.000 1.027 49 G CA 0.477 45.549 45.100 -0.048 0.000 0.619 49 G HN 0.871 nan 8.290 nan 0.000 0.513 50 T N -0.842 113.476 114.554 -0.393 0.000 2.824 50 T HA 0.694 5.044 4.350 0.001 0.000 0.277 50 T C -0.190 174.431 174.700 -0.132 0.000 0.975 50 T CA -0.261 61.630 62.100 -0.348 0.000 0.966 50 T CB 1.981 70.560 68.868 -0.481 0.000 1.054 50 T HN 0.200 nan 8.240 nan 0.000 0.533 51 K N 1.047 121.402 120.400 -0.074 0.000 2.221 51 K HA 0.508 4.829 4.320 0.001 0.000 0.258 51 K C -0.906 175.679 176.600 -0.026 0.000 0.944 51 K CA -1.004 55.265 56.287 -0.031 0.000 0.823 51 K CB 1.788 34.287 32.500 -0.002 0.000 1.113 51 K HN 0.614 nan 8.250 nan 0.000 0.431 52 L N 2.388 123.603 121.223 -0.014 0.000 2.281 52 L HA 0.399 4.739 4.340 0.001 0.000 0.285 52 L C -0.124 176.760 176.870 0.024 0.000 1.074 52 L CA -0.063 54.777 54.840 -0.000 0.000 0.817 52 L CB 0.660 42.716 42.059 -0.005 0.000 1.168 52 L HN 0.768 nan 8.230 nan 0.000 0.434 53 A N 3.141 125.988 122.820 0.044 0.000 2.313 53 A HA 0.466 4.786 4.320 0.001 0.000 0.261 53 A C 1.121 178.750 177.584 0.075 0.000 1.090 53 A CA 0.294 52.377 52.037 0.075 0.000 0.807 53 A CB 0.158 19.225 19.000 0.111 0.000 1.055 53 A HN 0.939 nan 8.150 nan 0.000 0.492 54 T N -1.725 112.887 114.554 0.097 0.000 3.014 54 T HA 0.464 4.815 4.350 0.001 0.000 0.250 54 T C 0.824 175.567 174.700 0.071 0.000 1.060 54 T CA 0.637 62.779 62.100 0.069 0.000 1.040 54 T CB -0.308 68.597 68.868 0.061 0.000 0.971 54 T HN 1.148 nan 8.240 nan 0.000 0.497 55 A N 1.658 124.568 122.820 0.151 0.000 2.287 55 A HA 0.778 5.098 4.320 0.001 0.000 0.273 55 A C 0.480 178.067 177.584 0.005 0.000 1.091 55 A CA -0.129 51.993 52.037 0.142 0.000 0.817 55 A CB 0.537 19.841 19.000 0.507 0.000 1.069 55 A HN 0.972 nan 8.150 nan 0.000 0.492 59 A N 0.614 123.609 122.820 0.293 0.000 2.606 59 A HA 0.938 5.258 4.320 0.001 0.000 0.293 59 A C -0.567 177.151 177.584 0.223 0.000 1.082 59 A CA -0.165 52.051 52.037 0.299 0.000 0.685 59 A CB 1.816 21.011 19.000 0.325 0.000 1.284 59 A HN 1.715 nan 8.150 nan 0.000 0.408 60 S N 0.300 116.112 115.700 0.186 0.000 2.422 60 S HA 0.500 4.971 4.470 0.001 0.000 0.308 60 S C -0.481 174.256 174.600 0.228 0.000 1.097 60 S CA -0.331 57.978 58.200 0.182 0.000 1.099 60 S CB 0.206 63.481 63.200 0.126 0.000 0.976 60 S HN 0.717 nan 8.310 nan 0.000 0.471 61 c N 3.487 122.281 118.600 0.324 0.000 2.382 61 c HA 0.465 5.036 4.570 0.001 0.000 0.327 61 c C -0.023 174.373 174.090 0.510 0.000 1.250 61 c CA -1.051 55.538 56.329 0.434 0.000 1.707 61 c CB -0.239 42.558 42.510 0.479 0.000 2.272 61 c HN 0.865 nan 8.230 nan 0.000 0.506 62 Y N 3.346 123.834 120.300 0.314 0.000 2.335 62 Y HA 0.299 4.850 4.550 0.001 0.000 0.331 62 Y C 0.337 176.227 175.900 -0.017 0.000 1.094 62 Y CA 0.163 58.344 58.100 0.134 0.000 1.253 62 Y CB 0.301 38.819 38.460 0.098 0.000 1.203 62 Y HN 0.733 nan 8.280 nan 0.000 0.508 63 N N 8.540 126.577 118.700 -1.105 0.000 2.439 63 N HA 0.268 5.008 4.740 0.001 0.000 0.249 63 N C -2.165 172.526 175.510 -1.365 0.000 1.003 63 N CA -2.591 49.483 53.050 -1.628 0.000 0.942 63 N CB 1.460 38.953 38.487 -1.656 0.000 1.115 63 N HN 0.396 nan 8.380 nan 0.000 0.505 64 P HA -0.043 nan 4.420 nan 0.000 0.223 64 P C 0.820 177.910 177.300 -0.350 0.000 1.151 64 P CA 1.065 63.886 63.100 -0.465 0.000 0.787 64 P CB 0.303 31.922 31.700 -0.135 0.000 0.788 65 T N 0.275 114.580 114.554 -0.416 0.000 2.904 65 T HA -0.091 4.260 4.350 0.001 0.000 0.267 65 T C 1.116 175.688 174.700 -0.214 0.000 1.059 65 T CA 1.816 63.766 62.100 -0.251 0.000 1.137 65 T CB -0.484 68.251 68.868 -0.222 0.000 0.879 65 T HN 0.347 nan 8.240 nan 0.000 0.467 66 D N -0.750 119.473 120.400 -0.295 0.000 2.474 66 D HA 0.255 4.896 4.640 0.001 0.000 0.213 66 D C 1.418 177.615 176.300 -0.170 0.000 1.120 66 D CA 0.615 54.507 54.000 -0.181 0.000 0.836 66 D CB -0.411 40.323 40.800 -0.110 0.000 1.019 66 D HN 0.336 nan 8.370 nan 0.000 0.507 67 G N 0.061 108.697 108.800 -0.274 0.000 2.159 67 G HA2 -0.263 3.697 3.960 0.001 0.000 0.256 67 G HA3 -0.263 3.697 3.960 0.001 0.000 0.256 67 G C 0.092 174.958 174.900 -0.057 0.000 0.977 67 G CA 0.433 45.480 45.100 -0.088 0.000 0.652 67 G HN 0.447 nan 8.290 nan 0.000 0.531 68 Q N -0.218 119.431 119.800 -0.251 0.000 2.333 68 Q HA 0.736 5.076 4.340 0.001 0.000 0.266 68 Q C -0.479 175.339 176.000 -0.304 0.000 1.053 68 Q CA -0.572 55.088 55.803 -0.239 0.000 0.890 68 Q CB 1.751 30.218 28.738 -0.451 0.000 1.337 68 Q HN 0.198 nan 8.270 nan 0.000 0.474 69 S N 0.011 115.547 115.700 -0.273 0.000 2.501 69 S HA 0.698 5.168 4.470 0.001 0.000 0.301 69 S C -1.220 173.165 174.600 -0.359 0.000 1.096 69 S CA -0.460 57.673 58.200 -0.112 0.000 1.063 69 S CB 0.504 63.736 63.200 0.052 0.000 1.042 69 S HN 0.359 nan 8.310 nan 0.000 0.494 70 Y N 0.632 121.022 120.300 0.150 0.000 2.545 70 Y HA 0.529 5.079 4.550 0.000 0.000 0.348 70 Y C -0.529 175.459 175.900 0.147 0.000 1.002 70 Y CA -1.066 57.127 58.100 0.156 0.000 1.039 70 Y CB 1.058 39.672 38.460 0.256 0.000 1.271 70 Y HN 0.444 nan 8.280 nan 0.000 0.467 71 L N 4.268 125.638 121.223 0.245 0.000 2.278 71 L HA 0.408 4.748 4.340 0.001 0.000 0.287 71 L C -1.038 175.880 176.870 0.080 0.000 1.072 71 L CA -0.195 54.732 54.840 0.145 0.000 0.819 71 L CB -0.148 41.969 42.059 0.097 0.000 1.176 71 L HN 0.355 nan 8.230 nan 0.000 0.435 72 I N 4.990 125.557 120.570 -0.005 0.000 2.359 72 I HA 0.414 4.585 4.170 0.001 0.000 0.294 72 I C 0.331 176.236 176.117 -0.352 0.000 0.987 72 I CA -0.632 60.523 61.300 -0.242 0.000 1.225 72 I CB 1.251 38.988 38.000 -0.440 0.000 1.366 72 I HN 0.679 nan 8.210 nan 0.000 0.466 73 A N 7.126 129.739 122.820 -0.345 0.000 2.341 73 A HA 0.484 4.805 4.320 0.001 0.000 0.326 73 A C -1.004 176.398 177.584 -0.304 0.000 1.402 73 A CA -0.423 51.458 52.037 -0.261 0.000 0.957 73 A CB -0.276 18.629 19.000 -0.158 0.000 1.151 73 A HN 0.518 nan 8.150 nan 0.000 0.533 74 Y N 2.531 122.804 120.300 -0.046 0.000 2.640 74 Y HA 0.242 4.793 4.550 0.001 0.000 0.355 74 Y C 1.044 176.957 175.900 0.022 0.000 1.088 74 Y CA 0.470 58.574 58.100 0.007 0.000 1.443 74 Y CB 0.199 38.687 38.460 0.046 0.000 1.224 74 Y HN 0.589 nan 8.280 nan 0.000 0.516 75 R N 1.763 122.335 120.500 0.120 0.000 2.486 75 R HA 0.314 4.655 4.340 0.001 0.000 0.286 75 R C -0.842 175.560 176.300 0.170 0.000 0.999 75 R CA -0.952 55.225 56.100 0.127 0.000 0.993 75 R CB 0.946 31.279 30.300 0.056 0.000 1.084 75 R HN 0.463 nan 8.270 nan 0.000 0.487 76 D N 0.579 121.096 120.400 0.195 0.000 2.229 76 D HA 0.229 4.870 4.640 0.001 0.000 0.249 76 D C -0.579 175.753 176.300 0.052 0.000 1.027 76 D CA -0.342 53.758 54.000 0.166 0.000 0.923 76 D CB 1.326 42.275 40.800 0.248 0.000 1.174 76 D HN 0.412 nan 8.370 nan 0.000 0.443 77 c N 1.946 120.526 118.600 -0.033 0.000 2.264 77 c HA 0.551 5.122 4.570 0.001 0.000 0.324 77 c C 0.423 174.462 174.090 -0.084 0.000 1.267 77 c CA -0.795 55.499 56.329 -0.058 0.000 1.618 77 c CB -0.606 41.866 42.510 -0.064 0.000 2.278 77 c HN 0.540 nan 8.230 nan 0.000 0.499 78 c N 1.109 119.679 118.600 -0.049 0.000 2.668 78 c HA 0.924 5.495 4.570 0.001 0.000 0.355 78 c C 1.286 175.386 174.090 0.018 0.000 1.277 78 c CA 0.583 56.901 56.329 -0.018 0.000 1.787 78 c CB 0.736 43.244 42.510 -0.003 0.000 2.233 78 c HN 1.213 nan 8.230 nan 0.000 0.495 79 G N -0.320 108.516 108.800 0.060 0.000 2.132 79 G HA2 -0.170 3.790 3.960 0.001 0.000 0.234 79 G HA3 -0.170 3.790 3.960 0.001 0.000 0.234 79 G C -0.664 174.369 174.900 0.222 0.000 0.989 79 G CA 0.358 45.522 45.100 0.106 0.000 0.676 79 G HN 0.656 nan 8.290 nan 0.000 0.522 80 Y N -0.763 119.485 120.300 -0.087 0.000 2.597 80 Y HA 0.621 5.172 4.550 0.001 0.000 0.340 80 Y C 0.110 176.012 175.900 0.002 0.000 1.097 80 Y CA -1.411 56.626 58.100 -0.105 0.000 1.037 80 Y CB 1.317 39.575 38.460 -0.336 0.000 1.305 80 Y HN 0.117 nan 8.280 nan 0.000 0.463 81 N N 0.261 119.047 118.700 0.143 0.000 2.399 81 N HA 0.110 4.850 4.740 0.001 0.000 0.250 81 N C -0.739 174.927 175.510 0.260 0.000 1.272 81 N CA -0.043 53.094 53.050 0.145 0.000 0.928 81 N CB 1.010 39.539 38.487 0.070 0.000 1.158 81 N HN 0.541 nan 8.380 nan 0.000 0.463 82 V N 1.915 121.931 119.914 0.169 0.000 2.694 82 V HA -0.064 4.057 4.120 0.001 0.000 0.306 82 V C 1.686 177.815 176.094 0.059 0.000 1.054 82 V CA 1.018 63.383 62.300 0.108 0.000 1.161 82 V CB 0.398 32.314 31.823 0.155 0.000 0.916 82 V HN 0.909 nan 8.190 nan 0.000 0.490 83 S N 4.349 119.942 115.700 -0.179 0.000 2.399 83 S HA 0.030 4.501 4.470 0.001 0.000 0.231 83 S C 1.686 176.272 174.600 -0.023 0.000 1.022 83 S CA 1.236 59.359 58.200 -0.129 0.000 0.983 83 S CB -0.522 62.430 63.200 -0.414 0.000 0.803 83 S HN 2.556 nan 8.310 nan 0.000 0.480 84 G N 1.155 109.938 108.800 -0.028 0.000 2.179 84 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 84 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 84 G C 0.123 175.017 174.900 -0.009 0.000 0.977 84 G CA 0.276 45.376 45.100 -0.000 0.000 0.641 84 G HN 0.685 nan 8.290 nan 0.000 0.533 85 R N -1.230 119.251 120.500 -0.032 0.000 2.589 85 R HA 0.573 4.914 4.340 0.001 0.000 0.293 85 R C 0.772 177.053 176.300 -0.031 0.000 0.963 85 R CA -0.223 55.862 56.100 -0.024 0.000 0.905 85 R CB 1.253 31.540 30.300 -0.022 0.000 1.144 85 R HN 0.628 nan 8.270 nan 0.000 0.459 86 c N 1.791 120.383 118.600 -0.014 0.000 4.056 86 c HA -0.068 4.502 4.570 0.001 0.000 0.302 86 c C -1.960 172.120 174.090 -0.017 0.000 1.356 86 c CA -0.744 55.578 56.329 -0.012 0.000 2.074 86 c CB -2.342 40.153 42.510 -0.024 0.000 1.328 86 c HN 0.656 nan 8.230 nan 0.000 0.684 87 P HA 0.522 nan 4.420 nan 0.000 0.278 87 P C -0.087 177.214 177.300 0.002 0.000 1.238 87 P CA 0.142 63.239 63.100 -0.004 0.000 0.794 87 P CB 1.348 33.049 31.700 0.002 0.000 0.955 88 c N 4.012 122.605 118.600 -0.012 0.000 3.239 88 c HA 0.700 5.271 4.570 0.001 0.000 0.329 88 c C -1.888 172.181 174.090 -0.035 0.000 1.252 88 c CA -0.511 55.820 56.329 0.003 0.000 1.323 88 c CB 1.076 43.588 42.510 0.002 0.000 1.663 88 c HN 0.586 nan 8.230 nan 0.000 0.487 89 L N 5.786 126.993 121.223 -0.028 0.000 2.504 89 L HA 0.652 4.993 4.340 0.001 0.000 0.265 89 L C -1.258 175.557 176.870 -0.093 0.000 0.975 89 L CA 0.113 54.907 54.840 -0.077 0.000 0.864 89 L CB 1.158 43.176 42.059 -0.067 0.000 1.212 89 L HN 0.765 nan 8.230 nan 0.000 0.416 90 N N 2.057 120.651 118.700 -0.176 0.000 2.362 90 N HA 0.704 5.445 4.740 0.001 0.000 0.299 90 N C -0.373 174.966 175.510 -0.284 0.000 1.170 90 N CA -0.037 52.835 53.050 -0.297 0.000 0.825 90 N CB 2.205 40.378 38.487 -0.523 0.000 1.299 90 N HN 0.599 nan 8.380 nan 0.000 0.502 91 T N -2.683 111.705 114.554 -0.275 0.000 3.748 91 T HA 0.187 4.538 4.350 0.001 0.000 0.281 91 T C -0.432 174.170 174.700 -0.164 0.000 0.977 91 T CA -0.602 61.387 62.100 -0.184 0.000 1.056 91 T CB -0.021 68.778 68.868 -0.114 0.000 1.138 91 T HN 0.160 nan 8.240 nan 0.000 0.498 92 E N 1.787 121.849 120.200 -0.230 0.000 2.383 92 E HA 0.365 4.715 4.350 0.001 0.000 0.257 92 E C 1.405 177.963 176.600 -0.071 0.000 1.079 92 E CA 0.910 57.226 56.400 -0.141 0.000 0.934 92 E CB 0.445 30.051 29.700 -0.156 0.000 0.978 92 E HN 0.818 nan 8.360 nan 0.000 0.462 93 G N 3.269 112.031 108.800 -0.064 0.000 2.148 93 G HA2 -0.301 3.660 3.960 0.001 0.000 0.254 93 G HA3 -0.301 3.660 3.960 0.001 0.000 0.254 93 G C 0.288 175.141 174.900 -0.079 0.000 0.981 93 G CA 0.316 45.365 45.100 -0.085 0.000 0.670 93 G HN 0.511 nan 8.290 nan 0.000 0.528 94 E N 0.424 120.597 120.200 -0.045 0.000 2.324 94 E HA 0.449 4.799 4.350 0.001 0.000 0.271 94 E C 0.585 177.172 176.600 -0.021 0.000 1.028 94 E CA -0.116 56.281 56.400 -0.004 0.000 0.890 94 E CB 0.284 29.968 29.700 -0.026 0.000 1.004 94 E HN 0.461 nan 8.360 nan 0.000 0.431 95 L N 5.125 126.355 121.223 0.012 0.000 2.332 95 L HA 0.482 4.823 4.340 0.001 0.000 0.269 95 L C -2.024 174.796 176.870 -0.083 0.000 1.016 95 L CA -2.356 52.453 54.840 -0.051 0.000 0.809 95 L CB 1.265 43.294 42.059 -0.051 0.000 1.280 95 L HN 0.403 nan 8.230 nan 0.000 0.447 96 P HA -0.037 nan 4.420 nan 0.000 0.271 96 P C 0.733 177.900 177.300 -0.221 0.000 1.244 96 P CA -0.263 62.714 63.100 -0.205 0.000 0.793 96 P CB 0.696 32.279 31.700 -0.195 0.000 0.984 97 V N 1.170 121.050 119.914 -0.058 0.000 2.568 97 V HA -0.241 3.879 4.120 0.001 0.000 0.253 97 V C 1.655 177.780 176.094 0.052 0.000 1.072 97 V CA 1.771 64.084 62.300 0.020 0.000 1.084 97 V CB -1.577 30.279 31.823 0.054 0.000 0.676 97 V HN 0.572 nan 8.190 nan 0.000 0.469 98 Y N -0.211 120.130 120.300 0.068 0.000 2.632 98 Y HA 0.276 4.827 4.550 0.001 0.000 0.301 98 Y C 1.303 177.256 175.900 0.088 0.000 1.172 98 Y CA -0.064 58.076 58.100 0.066 0.000 1.328 98 Y CB -0.229 38.260 38.460 0.047 0.000 1.016 98 Y HN 0.072 nan 8.280 nan 0.000 0.529 99 R N 1.484 121.896 120.500 -0.147 0.000 2.835 99 R HA 0.237 4.577 4.340 0.001 0.000 0.290 99 R C -2.274 174.065 176.300 0.064 0.000 1.410 99 R CA -2.111 53.983 56.100 -0.010 0.000 1.590 99 R CB 0.141 30.424 30.300 -0.027 0.000 1.288 99 R HN 0.209 nan 8.270 nan 0.000 0.637 100 P HA -0.187 nan 4.420 nan 0.000 0.217 100 P C 0.408 177.790 177.300 0.138 0.000 1.148 100 P CA 1.323 64.537 63.100 0.191 0.000 0.834 100 P CB 0.470 32.324 31.700 0.256 0.000 0.783 101 E N -0.929 119.179 120.200 -0.154 0.000 2.209 101 E HA -0.142 4.209 4.350 0.001 0.000 0.196 101 E C 1.041 177.286 176.600 -0.592 0.000 0.993 101 E CA 1.117 57.205 56.400 -0.519 0.000 0.819 101 E CB -0.824 28.325 29.700 -0.919 0.000 0.745 101 E HN 0.386 nan 8.360 nan 0.000 0.477 102 F N -0.399 119.570 119.950 0.032 0.000 2.654 102 F HA 0.432 4.960 4.527 0.001 0.000 0.303 102 F C 0.431 176.270 175.800 0.064 0.000 1.099 102 F CA -0.584 57.434 58.000 0.031 0.000 1.270 102 F CB 0.352 39.349 39.000 -0.004 0.000 1.024 102 F HN -0.133 nan 8.300 nan 0.000 0.548 103 A N 1.174 124.148 122.820 0.257 0.000 2.290 103 A HA 0.396 4.717 4.320 0.001 0.000 0.310 103 A C 0.782 178.527 177.584 0.268 0.000 1.202 103 A CA -0.501 51.661 52.037 0.209 0.000 0.837 103 A CB 0.097 19.194 19.000 0.163 0.000 1.139 103 A HN 0.540 nan 8.150 nan 0.000 0.509 104 N N 0.747 119.520 118.700 0.120 0.000 2.204 104 N HA 0.008 4.748 4.740 0.001 0.000 0.219 104 N C -0.817 174.666 175.510 -0.045 0.000 1.151 104 N CA -0.285 52.815 53.050 0.084 0.000 0.867 104 N CB 0.493 38.973 38.487 -0.011 0.000 1.043 104 N HN 0.521 nan 8.380 nan 0.000 0.516 105 D N 0.949 121.302 120.400 -0.078 0.000 2.348 105 D HA 0.164 4.804 4.640 0.001 0.000 0.211 105 D C 0.656 176.817 176.300 -0.231 0.000 0.998 105 D CA 0.124 54.038 54.000 -0.144 0.000 0.873 105 D CB 0.811 41.548 40.800 -0.105 0.000 0.925 105 D HN 0.389 nan 8.370 nan 0.000 0.524 106 I N 1.946 122.324 120.570 -0.319 0.000 2.634 106 I HA -0.033 4.138 4.170 0.001 0.000 0.284 106 I C 0.533 176.224 176.117 -0.710 0.000 1.124 106 I CA -0.339 60.614 61.300 -0.580 0.000 1.417 106 I CB 1.117 38.550 38.000 -0.945 0.000 1.396 106 I HN -0.250 nan 8.210 nan 0.000 0.571 107 I N 5.962 126.201 120.570 -0.552 0.000 2.347 107 I HA -0.026 4.145 4.170 0.001 0.000 0.294 107 I C -0.212 175.626 176.117 -0.465 0.000 1.090 107 I CA -0.106 60.962 61.300 -0.388 0.000 1.314 107 I CB -0.223 37.624 38.000 -0.255 0.000 1.423 107 I HN 0.628 nan 8.210 nan 0.000 0.503 108 W N 5.629 126.895 121.300 -0.058 0.000 1.496 108 W HA 0.179 4.840 4.660 0.002 0.000 0.422 108 W C 0.951 177.412 176.519 -0.098 0.000 0.638 108 W CA -0.550 56.775 57.345 -0.034 0.000 2.105 108 W CB 0.357 29.865 29.460 0.080 0.000 1.639 108 W HN 0.559 nan 8.180 nan 0.000 0.304 109 c N 0.188 118.675 118.600 -0.188 0.000 2.906 109 c HA 0.172 4.743 4.570 0.001 0.000 0.274 109 c C 0.997 175.006 174.090 -0.134 0.000 1.257 109 c CA -0.646 55.599 56.329 -0.140 0.000 1.695 109 c CB -1.530 40.877 42.510 -0.171 0.000 1.958 109 c HN 0.199 nan 8.230 nan 0.000 0.619 110 F N 1.069 121.123 119.950 0.173 0.000 2.595 110 F HA 0.390 4.917 4.527 0.001 0.000 0.359 110 F C 1.624 177.486 175.800 0.102 0.000 1.147 110 F CA 1.646 59.723 58.000 0.129 0.000 1.341 110 F CB -0.195 38.895 39.000 0.150 0.000 1.104 110 F HN 0.370 nan 8.300 nan 0.000 0.603 111 G N 0.390 109.342 108.800 0.252 0.000 2.217 111 G HA2 -0.148 3.812 3.960 0.001 0.000 0.246 111 G HA3 -0.148 3.812 3.960 0.001 0.000 0.246 111 G C 0.291 175.249 174.900 0.096 0.000 0.990 111 G CA -0.215 44.977 45.100 0.153 0.000 0.627 111 G HN 1.112 nan 8.290 nan 0.000 0.522 112 A N 0.271 123.140 122.820 0.082 0.000 2.425 112 A HA 0.592 4.912 4.320 0.001 0.000 0.242 112 A C 0.567 178.177 177.584 0.042 0.000 1.077 112 A CA 0.626 52.692 52.037 0.048 0.000 0.781 112 A CB 0.274 19.291 19.000 0.029 0.000 1.020 112 A HN 0.578 nan 8.150 nan 0.000 0.494 113 E N -0.000 120.218 120.200 0.030 0.000 2.422 113 E HA 0.077 4.428 4.350 0.001 0.000 0.260 113 E C -0.328 176.287 176.600 0.026 0.000 1.108 113 E CA 0.461 56.877 56.400 0.026 0.000 0.943 113 E CB 0.183 29.894 29.700 0.018 0.000 0.961 113 E HN 0.670 nan 8.360 nan 0.000 0.443 114 D N 2.028 122.443 120.400 0.025 0.000 3.039 114 D HA -0.223 4.418 4.640 0.001 0.000 0.222 114 D C -0.554 175.761 176.300 0.025 0.000 1.179 114 D CA 1.311 55.324 54.000 0.022 0.000 0.880 114 D CB -0.863 39.948 40.800 0.019 0.000 1.115 114 D HN 0.667 nan 8.370 nan 0.000 0.416 115 D N -2.262 118.158 120.400 0.034 0.000 2.945 115 D HA -0.199 4.442 4.640 0.001 0.000 0.225 115 D C 0.414 176.729 176.300 0.025 0.000 1.158 115 D CA 1.262 55.286 54.000 0.039 0.000 0.805 115 D CB -1.409 39.415 40.800 0.040 0.000 1.098 115 D HN 0.664 nan 8.370 nan 0.000 0.426 116 A N 0.198 123.030 122.820 0.020 0.000 2.524 116 A HA 0.297 4.617 4.320 0.001 0.000 0.250 116 A C 1.357 178.935 177.584 -0.010 0.000 1.078 116 A CA 0.476 52.520 52.037 0.012 0.000 0.761 116 A CB 0.320 19.331 19.000 0.018 0.000 1.012 116 A HN 0.196 nan 8.150 nan 0.000 0.500 117 M N 1.909 121.498 119.600 -0.018 0.000 2.268 117 M HA 0.070 4.551 4.480 0.001 0.000 0.355 117 M C 0.617 176.902 176.300 -0.025 0.000 0.938 117 M CA 0.320 55.585 55.300 -0.059 0.000 1.025 117 M CB -0.534 32.022 32.600 -0.074 0.000 1.773 117 M HN 0.801 nan 8.290 nan 0.000 0.613 118 T N -1.020 113.543 114.554 0.015 0.000 2.910 118 T HA 0.359 4.710 4.350 0.001 0.000 0.293 118 T C -0.627 174.127 174.700 0.089 0.000 1.015 118 T CA -0.357 61.775 62.100 0.054 0.000 1.094 118 T CB 1.501 70.402 68.868 0.055 0.000 0.968 118 T HN 0.173 nan 8.240 nan 0.000 0.521 119 Y N 1.779 122.090 120.300 0.018 0.000 2.350 119 Y HA 0.336 4.886 4.550 0.001 0.000 0.340 119 Y C 0.913 176.875 175.900 0.104 0.000 1.006 119 Y CA -0.491 57.628 58.100 0.032 0.000 1.166 119 Y CB 0.845 39.294 38.460 -0.018 0.000 1.168 119 Y HN 0.988 nan 8.280 nan 0.000 0.502 120 H N 4.172 122.741 119.070 -0.834 0.000 2.393 120 H HA 0.282 4.838 4.556 0.001 0.000 0.301 120 H C -0.136 174.742 175.328 -0.751 0.000 1.019 120 H CA 0.967 56.684 56.048 -0.552 0.000 1.311 120 H CB 0.443 30.025 29.762 -0.300 0.000 1.475 120 H HN 0.705 nan 8.280 nan 0.000 0.572 121 c N -1.693 116.345 118.600 -0.936 0.000 3.295 121 c HA 0.733 5.304 4.570 0.001 0.000 0.341 121 c C -0.859 173.090 174.090 -0.235 0.000 1.418 121 c CA -0.631 55.355 56.329 -0.572 0.000 1.240 121 c CB 1.400 43.669 42.510 -0.402 0.000 1.562 121 c HN 0.399 nan 8.230 nan 0.000 0.457 122 T N 1.642 116.214 114.554 0.031 0.000 2.876 122 T HA 0.694 5.045 4.350 0.001 0.000 0.289 122 T C -0.115 174.641 174.700 0.093 0.000 1.014 122 T CA -0.295 61.892 62.100 0.144 0.000 0.986 122 T CB 1.196 70.217 68.868 0.255 0.000 1.021 122 T HN 0.932 nan 8.240 nan 0.000 0.458 123 I N -0.811 119.818 120.570 0.100 0.000 2.924 123 I HA 0.777 4.947 4.170 0.001 0.000 0.316 123 I C -0.122 176.042 176.117 0.079 0.000 1.014 123 I CA -0.757 60.582 61.300 0.065 0.000 1.106 123 I CB 1.780 39.792 38.000 0.020 0.000 1.311 123 I HN 0.413 nan 8.210 nan 0.000 0.502 124 S N 2.993 118.712 115.700 0.031 0.000 2.204 124 S HA 0.384 4.855 4.470 0.001 0.000 0.178 124 S C -2.511 171.985 174.600 -0.172 0.000 1.493 124 S CA -0.876 57.271 58.200 -0.088 0.000 1.266 124 S CB 0.019 63.275 63.200 0.094 0.000 1.232 124 S HN 0.538 nan 8.310 nan 0.000 0.406 125 P HA 0.336 nan 4.420 nan 0.000 0.278 125 P C -0.380 176.828 177.300 -0.153 0.000 1.238 125 P CA -0.424 62.597 63.100 -0.130 0.000 0.794 125 P CB 0.766 32.412 31.700 -0.090 0.000 0.955 126 I N 2.373 122.880 120.570 -0.106 0.000 2.395 126 I HA 0.040 4.210 4.170 0.001 0.000 0.289 126 I C 1.530 177.640 176.117 -0.012 0.000 1.023 126 I CA -0.284 60.986 61.300 -0.050 0.000 1.350 126 I CB 1.319 39.296 38.000 -0.037 0.000 1.409 126 I HN 0.180 nan 8.210 nan 0.000 0.507 127 V N 2.347 122.268 119.914 0.011 0.000 3.528 127 V HA 0.651 4.772 4.120 0.001 0.000 0.294 127 V C 0.568 176.694 176.094 0.052 0.000 1.404 127 V CA 0.295 62.603 62.300 0.013 0.000 1.065 127 V CB -0.206 31.606 31.823 -0.019 0.000 0.904 127 V HN 0.903 nan 8.190 nan 0.000 0.435 128 G N -0.307 108.560 108.800 0.112 0.000 2.316 128 G HA2 0.298 4.259 3.960 0.001 0.000 0.296 128 G HA3 0.298 4.259 3.960 0.001 0.000 0.296 128 G C -1.548 173.449 174.900 0.162 0.000 1.399 128 G CA -1.002 44.169 45.100 0.118 0.000 0.833 128 G HN 0.076 nan 8.290 nan 0.000 0.565 129 K N -0.275 120.170 120.400 0.075 0.000 2.118 129 K HA 0.649 4.969 4.320 0.001 0.000 0.264 129 K C -0.007 176.566 176.600 -0.045 0.000 1.000 129 K CA -0.176 56.072 56.287 -0.064 0.000 0.929 129 K CB 1.912 34.326 32.500 -0.143 0.000 1.021 129 K HN 0.770 nan 8.250 nan 0.000 0.463 130 A N 1.744 124.509 122.820 -0.093 0.000 2.258 130 A HA 0.560 4.880 4.320 0.001 0.000 0.316 130 A C -0.706 176.851 177.584 -0.046 0.000 1.279 130 A CA -0.274 51.748 52.037 -0.026 0.000 0.876 130 A CB 0.357 19.371 19.000 0.023 0.000 1.170 130 A HN 0.638 nan 8.150 nan 0.000 0.520 131 S N 0.000 115.686 115.700 -0.023 0.000 2.498 131 S HA 0.000 4.470 4.470 0.001 0.000 0.327 131 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 131 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517