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 3fdc_1_A DATA FIRST_RESID 4 DATA SEQUENCE cSLTGKWTND LGSNMTIGAV NSRGEFTGTY TTAVTATXNE IKESPLHGTE DATA SEQUENCE NTINKRTQPT FGFTVNWKFS ESTTVFTGQc FIDRNGKEVL KTMWLLRSSV DATA SEQUENCE NDIGDDWKAT RVGINIFTRL 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.121 174.090 0.052 0.000 1.270 4 c CA 0.000 56.373 56.329 0.074 0.000 1.963 4 c CB 0.000 42.552 42.510 0.070 0.000 2.134 5 S N 4.446 120.191 115.700 0.074 0.000 2.546 5 S HA 0.652 5.129 4.470 0.012 0.000 0.274 5 S C 0.026 174.644 174.600 0.031 0.000 1.121 5 S CA -0.602 57.609 58.200 0.018 0.000 0.887 5 S CB 1.224 64.428 63.200 0.007 0.000 1.094 5 S HN 0.745 nan 8.310 nan 0.000 0.474 6 L N 3.121 124.233 121.223 -0.185 0.000 2.693 6 L HA 0.182 4.530 4.340 0.012 0.000 0.242 6 L C 0.733 177.492 176.870 -0.186 0.000 1.157 6 L CA 0.715 55.326 54.840 -0.382 0.000 0.929 6 L CB -1.612 39.862 42.059 -0.975 0.000 1.103 6 L HN 0.613 nan 8.230 nan 0.000 0.430 7 T N 0.498 115.029 114.554 -0.039 0.000 2.743 7 T HA 0.629 4.987 4.350 0.012 0.000 0.293 7 T C 0.593 175.256 174.700 -0.061 0.000 0.945 7 T CA 0.174 62.232 62.100 -0.070 0.000 1.030 7 T CB 1.736 70.557 68.868 -0.079 0.000 0.912 7 T HN 0.620 nan 8.240 nan 0.000 0.483 8 G N 2.538 111.263 108.800 -0.126 0.000 2.346 8 G HA2 0.142 4.109 3.960 0.012 0.000 0.294 8 G HA3 0.142 4.109 3.960 0.012 0.000 0.294 8 G C -1.523 173.161 174.900 -0.360 0.000 1.294 8 G CA -1.044 43.870 45.100 -0.310 0.000 0.962 8 G HN 0.698 nan 8.290 nan 0.000 0.508 9 K N -0.174 119.947 120.400 -0.466 0.000 2.240 9 K HA 0.587 4.914 4.320 0.012 0.000 0.271 9 K C -1.213 175.145 176.600 -0.403 0.000 1.018 9 K CA -0.722 55.382 56.287 -0.306 0.000 0.874 9 K CB 0.768 33.150 32.500 -0.195 0.000 1.098 9 K HN 0.436 nan 8.250 nan 0.000 0.458 10 W N 1.794 123.030 121.300 -0.106 0.000 2.689 10 W HA 0.344 5.012 4.660 0.012 0.000 0.340 10 W C -0.092 176.509 176.519 0.136 0.000 1.060 10 W CA -0.796 56.551 57.345 0.003 0.000 1.218 10 W CB 2.137 31.562 29.460 -0.058 0.000 1.410 10 W HN 0.368 nan 8.180 nan 0.000 0.528 11 T N 2.462 117.285 114.554 0.448 0.000 2.848 11 T HA 0.421 4.778 4.350 0.012 0.000 0.285 11 T C -0.269 174.529 174.700 0.162 0.000 0.995 11 T CA -0.645 61.612 62.100 0.262 0.000 0.970 11 T CB 0.282 69.218 68.868 0.114 0.000 0.976 11 T HN 0.510 nan 8.240 nan 0.000 0.441 12 N N 2.596 121.161 118.700 -0.224 0.000 2.643 12 N HA 0.309 5.057 4.740 0.012 0.000 0.305 12 N C 0.754 176.160 175.510 -0.174 0.000 1.283 12 N CA -0.490 52.262 53.050 -0.495 0.000 0.946 12 N CB 0.323 37.990 38.487 -1.367 0.000 1.149 12 N HN 0.616 nan 8.380 nan 0.000 0.600 13 D N -1.012 119.313 120.400 -0.124 0.000 2.363 13 D HA -0.061 4.586 4.640 0.012 0.000 0.226 13 D C 1.086 177.384 176.300 -0.004 0.000 1.020 13 D CA 0.416 54.400 54.000 -0.028 0.000 0.892 13 D CB -0.004 40.800 40.800 0.006 0.000 0.900 13 D HN 0.386 nan 8.370 nan 0.000 0.531 14 L N -0.415 120.801 121.223 -0.013 0.000 2.554 14 L HA 0.227 4.574 4.340 0.012 0.000 0.225 14 L C 1.545 178.431 176.870 0.027 0.000 1.104 14 L CA 0.611 55.468 54.840 0.029 0.000 0.866 14 L CB 0.308 42.407 42.059 0.066 0.000 1.047 14 L HN 0.284 nan 8.230 nan 0.000 0.468 15 G N -0.621 108.185 108.800 0.010 0.000 2.179 15 G HA2 -0.223 3.745 3.960 0.012 0.000 0.220 15 G HA3 -0.223 3.745 3.960 0.012 0.000 0.220 15 G C 0.180 175.100 174.900 0.034 0.000 0.990 15 G CA 0.082 45.195 45.100 0.021 0.000 0.646 15 G HN 0.264 nan 8.290 nan 0.000 0.517 16 S N 0.519 116.243 115.700 0.040 0.000 2.537 16 S HA 0.581 5.058 4.470 0.012 0.000 0.275 16 S C 0.405 175.028 174.600 0.037 0.000 1.272 16 S CA -0.390 57.856 58.200 0.078 0.000 1.050 16 S CB 1.345 64.673 63.200 0.213 0.000 0.961 16 S HN 0.540 nan 8.310 nan 0.000 0.496 17 N N 1.275 119.983 118.700 0.014 0.000 2.604 17 N HA 0.829 5.576 4.740 0.012 0.000 0.297 17 N C -0.632 174.795 175.510 -0.139 0.000 1.266 17 N CA -0.885 52.173 53.050 0.014 0.000 0.961 17 N CB 0.810 39.300 38.487 0.006 0.000 1.166 17 N HN 0.697 nan 8.380 nan 0.000 0.601 18 M N -1.882 117.656 119.600 -0.104 0.000 2.525 18 M HA 0.288 4.776 4.480 0.012 0.000 0.286 18 M C -2.168 174.058 176.300 -0.123 0.000 1.019 18 M CA -0.659 54.489 55.300 -0.254 0.000 0.865 18 M CB 1.575 33.818 32.600 -0.594 0.000 1.851 18 M HN 0.211 nan 8.290 nan 0.000 0.544 19 T N 4.023 118.499 114.554 -0.131 0.000 2.848 19 T HA 0.783 5.141 4.350 0.012 0.000 0.285 19 T C -1.002 173.618 174.700 -0.134 0.000 0.995 19 T CA -0.471 61.571 62.100 -0.097 0.000 0.970 19 T CB 1.238 70.058 68.868 -0.080 0.000 0.976 19 T HN 0.550 nan 8.240 nan 0.000 0.441 20 I N 2.929 123.409 120.570 -0.149 0.000 2.382 20 I HA 0.464 4.642 4.170 0.012 0.000 0.285 20 I C 1.157 177.185 176.117 -0.148 0.000 1.007 20 I CA -0.308 60.859 61.300 -0.221 0.000 1.142 20 I CB 1.189 38.870 38.000 -0.531 0.000 1.289 20 I HN 0.750 nan 8.210 nan 0.000 0.453 21 G N 4.002 112.753 108.800 -0.080 0.000 2.379 21 G HA2 0.400 4.368 3.960 0.012 0.000 0.287 21 G HA3 0.400 4.368 3.960 0.012 0.000 0.287 21 G C 0.029 174.901 174.900 -0.047 0.000 1.422 21 G CA -0.149 44.920 45.100 -0.050 0.000 1.081 21 G HN 0.832 nan 8.290 nan 0.000 0.569 22 A N -1.379 121.431 122.820 -0.017 0.000 2.409 22 A HA 0.437 4.764 4.320 0.012 0.000 0.262 22 A C 0.179 177.781 177.584 0.030 0.000 1.113 22 A CA -0.242 51.790 52.037 -0.009 0.000 0.790 22 A CB 0.904 19.899 19.000 -0.007 0.000 1.046 22 A HN 1.245 nan 8.150 nan 0.000 0.496 23 V N 6.294 126.227 119.914 0.032 0.000 2.370 23 V HA 0.104 4.231 4.120 0.012 0.000 0.257 23 V C 0.728 176.865 176.094 0.073 0.000 1.064 23 V CA -0.667 61.697 62.300 0.105 0.000 0.975 23 V CB -0.618 31.263 31.823 0.096 0.000 1.067 23 V HN 1.099 nan 8.190 nan 0.000 0.485 24 N N 5.085 123.826 118.700 0.068 0.000 2.174 24 N HA -0.097 4.650 4.740 0.012 0.000 0.215 24 N C 1.471 177.002 175.510 0.034 0.000 1.322 24 N CA 0.937 54.008 53.050 0.036 0.000 0.880 24 N CB 0.551 39.051 38.487 0.022 0.000 1.090 24 N HN 0.694 nan 8.380 nan 0.000 0.436 25 S N 1.153 116.865 115.700 0.020 0.000 2.377 25 S HA -0.279 4.199 4.470 0.012 0.000 0.224 25 S C 1.822 176.435 174.600 0.022 0.000 1.042 25 S CA 1.564 59.775 58.200 0.018 0.000 1.086 25 S CB -0.570 62.636 63.200 0.010 0.000 0.995 25 S HN 0.694 nan 8.310 nan 0.000 0.428 26 R N 1.316 121.826 120.500 0.017 0.000 2.094 26 R HA 0.074 4.421 4.340 0.012 0.000 0.239 26 R C 2.308 178.625 176.300 0.028 0.000 1.137 26 R CA 1.520 57.630 56.100 0.016 0.000 0.943 26 R CB -0.622 29.681 30.300 0.006 0.000 0.850 26 R HN 0.681 nan 8.270 nan 0.000 0.433 27 G N -1.089 107.733 108.800 0.038 0.000 4.081 27 G HA2 -0.096 3.872 3.960 0.012 0.000 0.192 27 G HA3 -0.096 3.872 3.960 0.012 0.000 0.192 27 G C -0.679 174.271 174.900 0.084 0.000 0.917 27 G CA -0.580 44.559 45.100 0.064 0.000 0.915 27 G HN 0.221 nan 8.290 nan 0.000 0.330 28 E N 0.265 120.471 120.200 0.009 0.000 2.570 28 E HA 0.341 4.698 4.350 0.012 0.000 0.274 28 E C -0.313 176.330 176.600 0.072 0.000 1.073 28 E CA 1.311 57.677 56.400 -0.058 0.000 1.005 28 E CB 0.162 29.827 29.700 -0.058 0.000 1.008 28 E HN 0.687 nan 8.360 nan 0.000 0.460 29 F N -2.244 117.701 119.950 -0.009 0.000 2.725 29 F HA 0.495 5.027 4.527 0.009 0.000 0.309 29 F C -1.151 174.633 175.800 -0.027 0.000 1.132 29 F CA -0.953 57.027 58.000 -0.032 0.000 0.957 29 F CB 0.980 39.952 39.000 -0.047 0.000 1.286 29 F HN 0.189 nan 8.300 nan 0.000 0.440 30 T N 0.603 115.359 114.554 0.338 0.000 2.907 30 T HA 0.977 5.335 4.350 0.012 0.000 0.290 30 T C -0.315 174.494 174.700 0.181 0.000 1.066 30 T CA -0.361 61.898 62.100 0.265 0.000 1.012 30 T CB 1.858 70.779 68.868 0.089 0.000 1.184 30 T HN 1.437 nan 8.240 nan 0.000 0.522 31 G N 0.355 109.240 108.800 0.142 0.000 2.340 31 G HA2 0.565 4.533 3.960 0.012 0.000 0.299 31 G HA3 0.565 4.533 3.960 0.012 0.000 0.299 31 G C -1.171 173.734 174.900 0.009 0.000 1.291 31 G CA -0.292 44.814 45.100 0.010 0.000 0.841 31 G HN 0.932 nan 8.290 nan 0.000 0.500 32 T N -2.600 111.938 114.554 -0.026 0.000 2.907 32 T HA 0.703 5.061 4.350 0.012 0.000 0.292 32 T C -1.616 173.101 174.700 0.029 0.000 1.043 32 T CA -0.707 61.404 62.100 0.018 0.000 1.003 32 T CB 2.390 71.277 68.868 0.031 0.000 1.084 32 T HN 0.875 nan 8.240 nan 0.000 0.483 33 Y N 0.661 120.959 120.300 -0.003 0.000 2.391 33 Y HA 0.565 5.122 4.550 0.011 0.000 0.341 33 Y C -0.560 175.478 175.900 0.229 0.000 0.965 33 Y CA -0.679 57.469 58.100 0.080 0.000 1.067 33 Y CB 2.349 40.824 38.460 0.025 0.000 1.199 33 Y HN 0.876 nan 8.280 nan 0.000 0.450 34 T N 4.627 119.351 114.554 0.283 0.000 2.977 34 T HA 0.176 4.534 4.350 0.012 0.000 0.346 34 T C -0.097 174.817 174.700 0.357 0.000 1.140 34 T CA -0.449 61.837 62.100 0.310 0.000 1.040 34 T CB 0.459 69.402 68.868 0.125 0.000 1.046 34 T HN 0.733 nan 8.240 nan 0.000 0.494 35 T N 1.300 116.179 114.554 0.542 0.000 2.788 35 T HA 0.583 4.940 4.350 0.012 0.000 0.287 35 T C 1.109 175.919 174.700 0.182 0.000 1.007 35 T CA -0.050 62.303 62.100 0.421 0.000 1.005 35 T CB 0.728 69.760 68.868 0.273 0.000 1.012 35 T HN 0.521 nan 8.240 nan 0.000 0.530 36 A N 1.574 124.466 122.820 0.119 0.000 2.508 36 A HA 0.554 4.881 4.320 0.012 0.000 0.250 36 A C 0.509 178.108 177.584 0.024 0.000 1.208 36 A CA 0.372 52.443 52.037 0.057 0.000 0.960 36 A CB 0.030 19.061 19.000 0.052 0.000 1.099 36 A HN 0.956 nan 8.150 nan 0.000 0.542 37 V N -4.515 115.405 119.914 0.009 0.000 3.119 37 V HA 0.975 5.102 4.120 0.012 0.000 0.311 37 V C -0.207 175.838 176.094 -0.082 0.000 1.259 37 V CA 0.119 62.404 62.300 -0.025 0.000 1.067 37 V CB 1.088 32.901 31.823 -0.017 0.000 1.123 37 V HN 0.281 nan 8.190 nan 0.000 0.463 38 T N -1.890 112.609 114.554 -0.093 0.000 2.661 38 T HA 0.588 4.945 4.350 0.012 0.000 0.305 38 T C 0.202 174.830 174.700 -0.121 0.000 1.535 38 T CA 0.281 62.291 62.100 -0.150 0.000 1.000 38 T CB 0.837 69.662 68.868 -0.072 0.000 1.811 38 T HN 1.801 nan 8.240 nan 0.000 0.471 39 A N 0.903 123.648 122.820 -0.125 0.000 2.268 39 A HA 0.541 4.868 4.320 0.012 0.000 0.221 39 A C 0.854 178.411 177.584 -0.046 0.000 1.287 39 A CA 1.315 53.305 52.037 -0.079 0.000 0.902 39 A CB -1.217 17.727 19.000 -0.092 0.000 0.877 39 A HN 0.990 nan 8.150 nan 0.000 0.487 43 E N 1.032 121.204 120.200 -0.046 0.000 2.222 43 E HA 0.625 4.982 4.350 0.012 0.000 0.267 43 E C 0.041 176.410 176.600 -0.384 0.000 0.963 43 E CA -0.538 55.761 56.400 -0.168 0.000 0.837 43 E CB 0.988 30.586 29.700 -0.170 0.000 1.183 43 E HN 0.395 nan 8.360 nan 0.000 0.403 44 I N 1.817 122.200 120.570 -0.310 0.000 2.656 44 I HA 0.172 4.350 4.170 0.012 0.000 0.179 44 I C 0.345 176.102 176.117 -0.600 0.000 1.384 44 I CA -0.068 61.020 61.300 -0.354 0.000 0.648 44 I CB -0.012 37.912 38.000 -0.128 0.000 1.826 44 I HN 0.580 nan 8.210 nan 0.000 1.073 45 K N 0.079 120.260 120.400 -0.364 0.000 9.632 45 K HA -0.044 4.283 4.320 0.012 0.000 1.098 45 K C -1.118 175.541 176.600 0.099 0.000 1.044 45 K CA -0.472 55.667 56.287 -0.245 0.000 0.776 45 K CB 0.001 32.290 32.500 -0.351 0.000 1.326 45 K HN 0.674 nan 8.250 nan 0.000 0.535 46 E N 1.580 121.869 120.200 0.149 0.000 2.349 46 E HA 0.553 4.911 4.350 0.012 0.000 0.262 46 E C -1.081 175.720 176.600 0.335 0.000 1.088 46 E CA -0.114 56.444 56.400 0.262 0.000 0.899 46 E CB 1.339 31.128 29.700 0.147 0.000 1.044 46 E HN 0.483 nan 8.360 nan 0.000 0.420 47 S N 1.904 117.787 115.700 0.305 0.000 2.565 47 S HA 0.435 4.912 4.470 0.012 0.000 0.269 47 S C -2.782 171.840 174.600 0.037 0.000 1.153 47 S CA -1.051 57.256 58.200 0.178 0.000 0.835 47 S CB 2.011 65.307 63.200 0.161 0.000 1.122 47 S HN 0.534 nan 8.310 nan 0.000 0.462 48 P HA 0.429 nan 4.420 nan 0.000 0.285 48 P C -1.315 175.820 177.300 -0.276 0.000 1.259 48 P CA -0.566 62.478 63.100 -0.094 0.000 0.794 48 P CB 0.600 32.273 31.700 -0.046 0.000 0.940 49 L N 2.581 123.679 121.223 -0.209 0.000 2.385 49 L HA 0.653 5.001 4.340 0.012 0.000 0.273 49 L C -1.039 175.784 176.870 -0.078 0.000 0.990 49 L CA -0.631 54.080 54.840 -0.215 0.000 0.821 49 L CB 1.259 43.272 42.059 -0.076 0.000 1.279 49 L HN 0.384 nan 8.230 nan 0.000 0.412 50 H N 1.988 121.072 119.070 0.023 0.000 2.621 50 H HA 0.920 5.483 4.556 0.011 0.000 0.360 50 H C 0.167 175.431 175.328 -0.106 0.000 1.163 50 H CA -0.231 55.797 56.048 -0.034 0.000 1.194 50 H CB 2.247 31.977 29.762 -0.055 0.000 1.649 50 H HN 1.035 nan 8.280 nan 0.000 0.532 51 G N -0.814 107.712 108.800 -0.457 0.000 3.058 51 G HA2 0.503 4.470 3.960 0.012 0.000 0.282 51 G HA3 0.503 4.470 3.960 0.012 0.000 0.282 51 G C -1.125 173.156 174.900 -1.032 0.000 1.248 51 G CA -0.628 43.973 45.100 -0.831 0.000 0.822 51 G HN 0.632 nan 8.290 nan 0.000 0.579 52 T N -0.548 113.519 114.554 -0.813 0.000 3.393 52 T HA 0.420 4.778 4.350 0.012 0.000 0.359 52 T C -1.806 172.940 174.700 0.077 0.000 1.380 52 T CA -0.483 61.435 62.100 -0.303 0.000 1.132 52 T CB 1.549 70.340 68.868 -0.128 0.000 1.284 52 T HN 0.648 nan 8.240 nan 0.000 0.477 53 E N 3.553 123.878 120.200 0.208 0.000 2.179 53 E HA 0.398 4.755 4.350 0.012 0.000 0.275 53 E C -0.433 176.256 176.600 0.148 0.000 0.945 53 E CA -0.797 55.767 56.400 0.273 0.000 0.792 53 E CB 0.802 30.671 29.700 0.283 0.000 1.125 53 E HN 0.480 nan 8.360 nan 0.000 0.397 54 N N 3.034 121.811 118.700 0.128 0.000 2.402 54 N HA 0.000 4.748 4.740 0.012 0.000 0.252 54 N C 0.698 176.243 175.510 0.059 0.000 1.118 54 N CA 0.196 53.290 53.050 0.073 0.000 0.945 54 N CB 1.241 39.760 38.487 0.052 0.000 1.147 54 N HN 0.683 nan 8.380 nan 0.000 0.495 55 T N 1.381 115.964 114.554 0.048 0.000 2.701 55 T HA -0.007 4.350 4.350 0.012 0.000 0.263 55 T C 1.362 176.077 174.700 0.025 0.000 1.040 55 T CA 0.267 62.389 62.100 0.037 0.000 1.147 55 T CB -0.062 68.826 68.868 0.033 0.000 0.865 55 T HN 0.349 nan 8.240 nan 0.000 0.426 56 I N 4.138 124.720 120.570 0.021 0.000 3.045 56 I HA -0.078 4.099 4.170 0.012 0.000 0.306 56 I C 0.473 176.598 176.117 0.012 0.000 1.232 56 I CA 1.082 62.391 61.300 0.014 0.000 1.415 56 I CB -1.852 36.155 38.000 0.012 0.000 1.364 56 I HN 0.687 nan 8.210 nan 0.000 0.538 57 N N 3.588 122.294 118.700 0.010 0.000 2.994 57 N HA -0.142 4.606 4.740 0.012 0.000 0.246 57 N C -0.554 174.961 175.510 0.009 0.000 1.061 57 N CA -0.060 52.995 53.050 0.008 0.000 0.845 57 N CB -0.594 37.897 38.487 0.006 0.000 1.119 57 N HN 0.523 nan 8.380 nan 0.000 0.551 58 K N 0.225 120.632 120.400 0.012 0.000 4.789 58 K HA -0.236 4.091 4.320 0.012 0.000 0.290 58 K C 0.532 177.138 176.600 0.010 0.000 0.798 58 K CA 0.969 57.263 56.287 0.013 0.000 0.860 58 K CB -0.570 31.937 32.500 0.012 0.000 1.852 58 K HN 0.510 nan 8.250 nan 0.000 0.413 59 R N -0.272 120.234 120.500 0.010 0.000 2.568 59 R HA 0.280 4.627 4.340 0.012 0.000 0.206 59 R C 1.772 178.076 176.300 0.006 0.000 1.178 59 R CA 0.867 56.969 56.100 0.004 0.000 1.040 59 R CB 0.270 30.567 30.300 -0.005 0.000 1.562 59 R HN 0.593 nan 8.270 nan 0.000 0.512 60 T N -3.284 111.270 114.554 -0.001 0.000 3.147 60 T HA 0.148 4.506 4.350 0.012 0.000 0.275 60 T C -0.284 174.410 174.700 -0.010 0.000 0.879 60 T CA -0.416 61.687 62.100 0.004 0.000 0.863 60 T CB 0.510 69.384 68.868 0.011 0.000 1.236 60 T HN 0.449 nan 8.240 nan 0.000 0.582 61 Q N 2.667 122.441 119.800 -0.043 0.000 3.064 61 Q HA 0.397 4.745 4.340 0.012 0.000 0.258 61 Q C -2.963 172.964 176.000 -0.121 0.000 0.972 61 Q CA -1.717 54.016 55.803 -0.118 0.000 0.761 61 Q CB 2.545 31.168 28.738 -0.193 0.000 1.281 61 Q HN 0.427 nan 8.270 nan 0.000 0.455 62 P HA 0.208 nan 4.420 nan 0.000 0.287 62 P C -0.278 177.052 177.300 0.050 0.000 1.290 62 P CA -0.302 62.798 63.100 0.001 0.000 0.889 62 P CB 1.609 33.337 31.700 0.047 0.000 1.190 63 T N -1.221 113.356 114.554 0.038 0.000 2.913 63 T HA 0.658 5.016 4.350 0.012 0.000 0.287 63 T C -0.012 174.782 174.700 0.158 0.000 1.008 63 T CA -0.299 61.812 62.100 0.017 0.000 1.067 63 T CB 0.055 68.892 68.868 -0.052 0.000 0.996 63 T HN 0.438 nan 8.240 nan 0.000 0.513 64 F N -1.965 118.029 119.950 0.074 0.000 2.664 64 F HA 0.866 5.398 4.527 0.008 0.000 0.317 64 F C -0.375 175.493 175.800 0.113 0.000 1.108 64 F CA -1.409 56.674 58.000 0.139 0.000 0.957 64 F CB 1.374 40.534 39.000 0.266 0.000 1.365 64 F HN 0.930 nan 8.300 nan 0.000 0.475 65 G N 1.681 110.675 108.800 0.322 0.000 2.575 65 G HA2 0.543 4.511 3.960 0.012 0.000 0.279 65 G HA3 0.543 4.511 3.960 0.012 0.000 0.279 65 G C -2.037 172.992 174.900 0.215 0.000 1.460 65 G CA -0.663 44.513 45.100 0.126 0.000 1.214 65 G HN 0.908 nan 8.290 nan 0.000 0.582 66 F N 0.307 120.420 119.950 0.272 0.000 2.522 66 F HA 0.869 5.402 4.527 0.010 0.000 0.324 66 F C -0.216 175.681 175.800 0.162 0.000 1.077 66 F CA -1.414 56.677 58.000 0.152 0.000 0.944 66 F CB 1.929 41.066 39.000 0.227 0.000 1.175 66 F HN 0.182 nan 8.300 nan 0.000 0.468 67 T N 2.893 117.621 114.554 0.289 0.000 2.756 67 T HA 0.503 4.860 4.350 0.012 0.000 0.290 67 T C -0.545 174.178 174.700 0.038 0.000 0.985 67 T CA -0.586 61.586 62.100 0.120 0.000 0.955 67 T CB 1.068 69.942 68.868 0.010 0.000 0.930 67 T HN 0.558 nan 8.240 nan 0.000 0.451 68 V N 4.541 124.435 119.914 -0.034 0.000 2.364 68 V HA 0.271 4.398 4.120 0.012 0.000 0.272 68 V C 0.668 176.360 176.094 -0.670 0.000 1.036 68 V CA -0.814 61.249 62.300 -0.396 0.000 0.880 68 V CB 0.698 32.146 31.823 -0.626 0.000 0.991 68 V HN 0.853 nan 8.190 nan 0.000 0.460 69 N N 5.101 123.479 118.700 -0.537 0.000 2.521 69 N HA 0.191 4.938 4.740 0.012 0.000 0.236 69 N C -0.703 174.590 175.510 -0.361 0.000 1.067 69 N CA -0.587 52.228 53.050 -0.393 0.000 0.939 69 N CB 0.448 38.799 38.487 -0.226 0.000 1.201 69 N HN 0.676 nan 8.380 nan 0.000 0.511 70 W N 4.041 125.269 121.300 -0.120 0.000 2.591 70 W HA 0.045 4.712 4.660 0.012 0.000 0.330 70 W C 1.395 177.809 176.519 -0.175 0.000 1.435 70 W CA -0.944 56.273 57.345 -0.214 0.000 1.350 70 W CB 0.558 29.738 29.460 -0.466 0.000 1.434 70 W HN 0.401 nan 8.180 nan 0.000 0.553 71 K N 2.985 123.528 120.400 0.239 0.000 2.002 71 K HA -0.083 4.244 4.320 0.012 0.000 0.209 71 K C 0.581 177.309 176.600 0.212 0.000 1.048 71 K CA 0.953 57.368 56.287 0.214 0.000 0.930 71 K CB -0.683 31.976 32.500 0.265 0.000 0.714 71 K HN 0.389 nan 8.250 nan 0.000 0.438 72 F N 1.819 121.848 119.950 0.132 0.000 2.494 72 F HA 0.345 4.879 4.527 0.012 0.000 0.369 72 F C 0.103 175.941 175.800 0.063 0.000 1.098 72 F CA -1.069 56.977 58.000 0.077 0.000 1.154 72 F CB -0.823 38.209 39.000 0.053 0.000 1.103 72 F HN 0.219 nan 8.300 nan 0.000 0.549 73 S N 1.876 117.579 115.700 0.004 0.000 3.273 73 S HA -0.167 4.311 4.470 0.012 0.000 0.842 73 S C -0.908 173.647 174.600 -0.075 0.000 1.077 73 S CA -0.290 57.869 58.200 -0.068 0.000 1.159 73 S CB -1.238 61.868 63.200 -0.157 0.000 0.798 73 S HN 0.892 nan 8.310 nan 0.000 0.271 74 E N 2.047 122.217 120.200 -0.048 0.000 1.932 74 E HA 0.526 4.883 4.350 0.012 0.000 0.259 74 E C 0.123 176.702 176.600 -0.036 0.000 1.099 74 E CA -0.249 56.133 56.400 -0.031 0.000 0.970 74 E CB 0.831 30.520 29.700 -0.018 0.000 1.143 74 E HN 0.572 nan 8.360 nan 0.000 0.441 75 S N 0.606 116.292 115.700 -0.024 0.000 2.702 75 S HA 0.657 5.134 4.470 0.012 0.000 0.272 75 S C 0.028 174.660 174.600 0.054 0.000 1.068 75 S CA -0.621 57.594 58.200 0.025 0.000 0.964 75 S CB 1.707 64.921 63.200 0.023 0.000 1.307 75 S HN 0.329 nan 8.310 nan 0.000 0.567 76 T N 0.614 115.230 114.554 0.103 0.000 2.983 76 T HA 0.428 4.785 4.350 0.012 0.000 0.357 76 T C -1.586 173.136 174.700 0.038 0.000 1.830 76 T CA -0.597 61.485 62.100 -0.031 0.000 1.080 76 T CB 1.368 70.206 68.868 -0.049 0.000 1.675 76 T HN 0.572 nan 8.240 nan 0.000 0.497 77 T N 1.249 115.714 114.554 -0.148 0.000 2.883 77 T HA 0.838 5.195 4.350 0.012 0.000 0.296 77 T C -0.847 173.782 174.700 -0.119 0.000 1.117 77 T CA -0.834 61.212 62.100 -0.091 0.000 1.006 77 T CB 1.734 70.573 68.868 -0.049 0.000 1.191 77 T HN 0.974 nan 8.240 nan 0.000 0.508 78 V N -0.421 119.388 119.914 -0.175 0.000 2.686 78 V HA 0.858 4.985 4.120 0.012 0.000 0.306 78 V C -1.727 174.212 176.094 -0.258 0.000 1.065 78 V CA -1.046 61.188 62.300 -0.112 0.000 0.894 78 V CB 1.201 32.981 31.823 -0.072 0.000 1.004 78 V HN 0.717 nan 8.190 nan 0.000 0.424 79 F N 1.639 121.365 119.950 -0.374 0.000 2.469 79 F HA 0.821 5.354 4.527 0.010 0.000 0.332 79 F C 0.575 176.129 175.800 -0.410 0.000 1.103 79 F CA -0.504 57.258 58.000 -0.396 0.000 0.979 79 F CB 2.399 40.919 39.000 -0.800 0.000 1.137 79 F HN 0.660 nan 8.300 nan 0.000 0.463 80 T N 1.473 115.942 114.554 -0.141 0.000 2.881 80 T HA 0.779 5.137 4.350 0.012 0.000 0.290 80 T C -0.315 174.162 174.700 -0.370 0.000 1.000 80 T CA -0.407 61.526 62.100 -0.277 0.000 0.978 80 T CB 1.135 69.902 68.868 -0.170 0.000 0.997 80 T HN 0.989 nan 8.240 nan 0.000 0.443 81 G N 2.301 110.643 108.800 -0.763 0.000 2.490 81 G HA2 0.565 4.532 3.960 0.012 0.000 0.308 81 G HA3 0.565 4.532 3.960 0.012 0.000 0.308 81 G C -1.999 172.540 174.900 -0.601 0.000 1.286 81 G CA -0.545 44.203 45.100 -0.586 0.000 0.825 81 G HN 0.712 nan 8.290 nan 0.000 0.479 82 Q N -1.004 118.750 119.800 -0.077 0.000 2.347 82 Q HA 0.483 4.830 4.340 0.012 0.000 0.271 82 Q C -1.033 175.083 176.000 0.193 0.000 1.064 82 Q CA -0.683 55.123 55.803 0.006 0.000 0.800 82 Q CB 2.403 31.014 28.738 -0.211 0.000 1.304 82 Q HN 0.718 nan 8.270 nan 0.000 0.438 83 c N 5.346 124.046 118.600 0.167 0.000 2.619 83 c HA 0.375 4.952 4.570 0.012 0.000 0.389 83 c C -0.406 173.636 174.090 -0.080 0.000 1.314 83 c CA -0.216 56.172 56.329 0.098 0.000 1.678 83 c CB -1.574 40.955 42.510 0.033 0.000 2.398 83 c HN 0.717 nan 8.230 nan 0.000 0.582 84 F N 4.215 124.238 119.950 0.122 0.000 2.535 84 F HA 0.637 5.174 4.527 0.017 0.000 0.367 84 F C 0.922 176.788 175.800 0.110 0.000 1.096 84 F CA -0.646 57.418 58.000 0.107 0.000 1.088 84 F CB 0.899 39.959 39.000 0.101 0.000 1.387 84 F HN 0.302 nan 8.300 nan 0.000 0.494 85 I N -0.096 120.685 120.570 0.352 0.000 3.064 85 I HA 0.048 4.225 4.170 0.012 0.000 0.323 85 I C -0.706 175.523 176.117 0.186 0.000 1.501 85 I CA -0.292 61.137 61.300 0.215 0.000 0.890 85 I CB 0.135 38.223 38.000 0.147 0.000 1.602 85 I HN 0.449 nan 8.210 nan 0.000 0.586 86 D N 2.996 123.511 120.400 0.191 0.000 2.973 86 D HA -0.178 4.469 4.640 0.012 0.000 0.214 86 D C 1.468 177.824 176.300 0.093 0.000 1.079 86 D CA 0.792 54.862 54.000 0.116 0.000 0.797 86 D CB 0.915 41.763 40.800 0.080 0.000 1.168 86 D HN 0.357 nan 8.370 nan 0.000 0.515 87 R N 3.216 123.760 120.500 0.074 0.000 2.414 87 R HA -0.279 4.068 4.340 0.012 0.000 0.272 87 R C 0.704 177.033 176.300 0.049 0.000 1.208 87 R CA 1.908 58.042 56.100 0.057 0.000 1.052 87 R CB -0.188 30.140 30.300 0.046 0.000 0.867 87 R HN 0.421 nan 8.270 nan 0.000 0.506 88 N N -0.608 118.123 118.700 0.052 0.000 2.413 88 N HA 0.092 4.839 4.740 0.012 0.000 0.207 88 N C 0.728 176.268 175.510 0.050 0.000 1.206 88 N CA 0.847 53.924 53.050 0.046 0.000 0.832 88 N CB 0.627 39.140 38.487 0.044 0.000 1.037 88 N HN 0.436 nan 8.380 nan 0.000 0.467 89 G N 0.483 109.318 108.800 0.058 0.000 2.238 89 G HA2 -0.422 3.545 3.960 0.012 0.000 0.270 89 G HA3 -0.422 3.545 3.960 0.012 0.000 0.270 89 G C 0.578 175.515 174.900 0.062 0.000 0.977 89 G CA 1.374 46.507 45.100 0.056 0.000 0.639 89 G HN 0.553 nan 8.290 nan 0.000 0.544 90 K N 0.637 121.079 120.400 0.071 0.000 2.386 90 K HA 0.556 4.884 4.320 0.012 0.000 0.249 90 K C -0.031 176.649 176.600 0.134 0.000 1.055 90 K CA -0.306 56.032 56.287 0.085 0.000 0.930 90 K CB 0.924 33.470 32.500 0.076 0.000 1.230 90 K HN 0.334 nan 8.250 nan 0.000 0.507 91 E N -0.541 119.770 120.200 0.186 0.000 2.281 91 E HA 0.527 4.885 4.350 0.012 0.000 0.262 91 E C -1.398 175.405 176.600 0.340 0.000 0.933 91 E CA -1.276 55.297 56.400 0.289 0.000 0.809 91 E CB 2.457 32.400 29.700 0.405 0.000 1.242 91 E HN 0.274 nan 8.360 nan 0.000 0.418 92 V N 2.253 122.374 119.914 0.345 0.000 2.789 92 V HA 0.168 4.295 4.120 0.012 0.000 0.300 92 V C -1.249 175.026 176.094 0.301 0.000 1.184 92 V CA -0.558 61.925 62.300 0.306 0.000 0.930 92 V CB 1.673 33.629 31.823 0.221 0.000 1.041 92 V HN 0.511 nan 8.190 nan 0.000 0.430 93 L N 6.014 127.378 121.223 0.235 0.000 2.259 93 L HA 0.528 4.875 4.340 0.012 0.000 0.288 93 L C -0.094 177.001 176.870 0.374 0.000 1.051 93 L CA -0.556 54.454 54.840 0.283 0.000 0.824 93 L CB 0.998 43.115 42.059 0.098 0.000 1.206 93 L HN 0.453 nan 8.230 nan 0.000 0.429 94 K N 3.378 124.011 120.400 0.388 0.000 2.253 94 K HA 0.521 4.848 4.320 0.012 0.000 0.277 94 K C -0.065 176.685 176.600 0.249 0.000 1.053 94 K CA -0.246 56.190 56.287 0.248 0.000 0.892 94 K CB 1.713 34.262 32.500 0.082 0.000 1.102 94 K HN 0.636 nan 8.250 nan 0.000 0.469 95 T N -0.014 114.687 114.554 0.245 0.000 2.853 95 T HA 0.642 4.999 4.350 0.012 0.000 0.311 95 T C -0.215 174.586 174.700 0.168 0.000 1.307 95 T CA -0.956 61.263 62.100 0.197 0.000 1.019 95 T CB 1.471 70.547 68.868 0.346 0.000 1.264 95 T HN 0.348 nan 8.240 nan 0.000 0.497 96 M N 1.940 121.565 119.600 0.041 0.000 2.662 96 M HA 0.691 5.179 4.480 0.012 0.000 0.310 96 M C -1.061 175.174 176.300 -0.108 0.000 1.204 96 M CA -0.819 54.401 55.300 -0.133 0.000 0.891 96 M CB 2.404 34.885 32.600 -0.198 0.000 1.732 96 M HN 0.828 nan 8.290 nan 0.000 0.467 97 W N 0.989 122.181 121.300 -0.180 0.000 3.060 97 W HA 0.799 5.466 4.660 0.012 0.000 0.346 97 W C -2.520 173.844 176.519 -0.259 0.000 1.194 97 W CA -0.973 56.151 57.345 -0.368 0.000 1.105 97 W CB 0.993 29.981 29.460 -0.787 0.000 1.487 97 W HN 0.488 nan 8.180 nan 0.000 0.592 98 L N 2.766 124.127 121.223 0.230 0.000 2.439 98 L HA 0.319 4.666 4.340 0.012 0.000 0.270 98 L C -1.082 175.934 176.870 0.243 0.000 0.972 98 L CA -0.967 53.993 54.840 0.201 0.000 0.836 98 L CB 2.038 44.111 42.059 0.024 0.000 1.255 98 L HN 0.224 nan 8.230 nan 0.000 0.404 99 L N 4.685 126.103 121.223 0.325 0.000 2.264 99 L HA 0.477 4.824 4.340 0.012 0.000 0.287 99 L C -0.128 176.776 176.870 0.057 0.000 1.039 99 L CA -0.342 54.561 54.840 0.106 0.000 0.829 99 L CB 0.973 43.039 42.059 0.012 0.000 1.211 99 L HN 0.546 nan 8.230 nan 0.000 0.427 100 R N 3.174 123.688 120.500 0.024 0.000 2.254 100 R HA 0.602 4.950 4.340 0.012 0.000 0.318 100 R C -0.736 175.551 176.300 -0.021 0.000 1.031 100 R CA 0.087 56.184 56.100 -0.004 0.000 0.905 100 R CB 0.777 31.071 30.300 -0.010 0.000 1.050 100 R HN 0.738 nan 8.270 nan 0.000 0.456 101 S N 2.045 117.717 115.700 -0.046 0.000 2.565 101 S HA 0.285 4.762 4.470 0.012 0.000 0.290 101 S C -0.658 173.906 174.600 -0.060 0.000 1.150 101 S CA -0.679 57.483 58.200 -0.063 0.000 1.058 101 S CB 1.655 64.805 63.200 -0.083 0.000 1.032 101 S HN 0.661 nan 8.310 nan 0.000 0.510 102 S N 2.039 117.707 115.700 -0.054 0.000 2.505 102 S HA 0.372 4.850 4.470 0.012 0.000 0.276 102 S C -0.218 174.352 174.600 -0.051 0.000 1.274 102 S CA -0.710 57.463 58.200 -0.044 0.000 1.053 102 S CB -0.403 62.777 63.200 -0.034 0.000 0.919 102 S HN 0.588 nan 8.310 nan 0.000 0.490 103 V N 4.323 124.208 119.914 -0.050 0.000 2.459 103 V HA 0.537 4.664 4.120 0.012 0.000 0.295 103 V C 1.136 177.212 176.094 -0.031 0.000 1.029 103 V CA -1.005 61.263 62.300 -0.054 0.000 0.874 103 V CB 1.489 33.263 31.823 -0.082 0.000 0.985 103 V HN 0.766 nan 8.190 nan 0.000 0.438 104 N N 2.177 120.863 118.700 -0.024 0.000 2.111 104 N HA -0.199 4.548 4.740 0.012 0.000 0.197 104 N C 0.260 175.770 175.510 -0.001 0.000 1.011 104 N CA 2.492 55.537 53.050 -0.009 0.000 0.880 104 N CB -0.124 38.360 38.487 -0.004 0.000 1.031 104 N HN 1.058 nan 8.380 nan 0.000 0.444 105 D N -2.855 117.547 120.400 0.003 0.000 2.596 105 D HA 0.239 4.887 4.640 0.012 0.000 0.262 105 D C 0.859 177.171 176.300 0.020 0.000 1.210 105 D CA -0.656 53.352 54.000 0.014 0.000 0.873 105 D CB 1.113 41.928 40.800 0.024 0.000 1.408 105 D HN -0.101 nan 8.370 nan 0.000 0.441 106 I N 0.814 121.399 120.570 0.025 0.000 2.208 106 I HA -0.067 4.110 4.170 0.012 0.000 0.245 106 I C 1.485 177.636 176.117 0.058 0.000 1.097 106 I CA 1.779 63.098 61.300 0.032 0.000 1.363 106 I CB -0.057 37.960 38.000 0.028 0.000 1.051 106 I HN 0.526 nan 8.210 nan 0.000 0.413 107 G N -0.349 108.494 108.800 0.071 0.000 3.124 107 G HA2 -0.065 3.902 3.960 0.012 0.000 0.212 107 G HA3 -0.065 3.902 3.960 0.012 0.000 0.212 107 G C 0.499 175.519 174.900 0.200 0.000 1.181 107 G CA 0.111 45.280 45.100 0.115 0.000 0.803 107 G HN 0.408 nan 8.290 nan 0.000 0.529 108 D N -0.238 120.247 120.400 0.140 0.000 2.650 108 D HA 0.054 4.701 4.640 0.012 0.000 0.265 108 D C 0.545 176.791 176.300 -0.091 0.000 1.339 108 D CA -0.236 53.823 54.000 0.098 0.000 0.816 108 D CB 0.907 41.726 40.800 0.031 0.000 1.091 108 D HN 0.077 nan 8.370 nan 0.000 0.483 109 D N 0.496 120.907 120.400 0.018 0.000 2.162 109 D HA -0.102 4.545 4.640 0.012 0.000 0.203 109 D C 2.170 178.430 176.300 -0.068 0.000 0.967 109 D CA 0.576 54.559 54.000 -0.029 0.000 0.840 109 D CB -0.022 40.804 40.800 0.043 0.000 0.972 109 D HN 0.338 nan 8.370 nan 0.000 0.482 110 W N 2.260 123.557 121.300 -0.004 0.000 2.336 110 W HA -0.206 4.461 4.660 0.012 0.000 0.277 110 W C 0.860 177.376 176.519 -0.004 0.000 1.211 110 W CA 1.292 58.634 57.345 -0.005 0.000 1.187 110 W CB -0.909 28.547 29.460 -0.006 0.000 1.132 110 W HN 0.219 nan 8.180 nan 0.000 0.562 111 K N -0.143 119.688 120.400 -0.947 0.000 2.414 111 K HA 0.576 4.904 4.320 0.012 0.000 0.204 111 K C 1.600 177.918 176.600 -0.470 0.000 1.026 111 K CA 0.544 56.257 56.287 -0.957 0.000 1.108 111 K CB 0.159 31.581 32.500 -1.797 0.000 0.855 111 K HN -0.073 nan 8.250 nan 0.000 0.517 112 A N 1.056 123.699 122.820 -0.295 0.000 1.984 112 A HA 0.098 4.426 4.320 0.012 0.000 0.214 112 A C 0.762 178.283 177.584 -0.104 0.000 1.173 112 A CA 0.555 52.487 52.037 -0.175 0.000 0.673 112 A CB -0.077 18.848 19.000 -0.125 0.000 0.830 112 A HN 0.293 nan 8.150 nan 0.000 0.453 113 T N 1.151 115.658 114.554 -0.078 0.000 2.845 113 T HA 0.505 4.863 4.350 0.012 0.000 0.288 113 T C -0.100 174.593 174.700 -0.011 0.000 0.980 113 T CA -0.260 61.823 62.100 -0.027 0.000 1.071 113 T CB 1.081 69.938 68.868 -0.017 0.000 0.941 113 T HN 0.308 nan 8.240 nan 0.000 0.487 114 R N 1.237 121.767 120.500 0.050 0.000 2.637 114 R HA 0.731 5.078 4.340 0.012 0.000 0.291 114 R C -1.264 175.075 176.300 0.064 0.000 0.963 114 R CA -0.810 55.342 56.100 0.087 0.000 0.901 114 R CB 2.283 32.702 30.300 0.197 0.000 1.160 114 R HN 0.411 nan 8.270 nan 0.000 0.457 115 V N 1.852 121.680 119.914 -0.144 0.000 2.680 115 V HA 0.917 5.045 4.120 0.012 0.000 0.309 115 V C -0.465 175.115 176.094 -0.856 0.000 1.052 115 V CA -0.079 61.944 62.300 -0.461 0.000 0.908 115 V CB 1.751 33.399 31.823 -0.292 0.000 1.001 115 V HN 0.957 nan 8.190 nan 0.000 0.431 116 G N 5.024 112.854 108.800 -1.616 0.000 2.548 116 G HA2 0.640 4.608 3.960 0.012 0.000 0.301 116 G HA3 0.640 4.608 3.960 0.012 0.000 0.301 116 G C -1.688 172.467 174.900 -1.241 0.000 1.349 116 G CA -0.181 44.089 45.100 -1.384 0.000 0.792 116 G HN 1.324 nan 8.290 nan 0.000 0.481 117 I N -2.375 117.913 120.570 -0.470 0.000 2.846 117 I HA 0.817 4.994 4.170 0.012 0.000 0.307 117 I C -0.911 175.354 176.117 0.247 0.000 1.053 117 I CA -1.224 59.993 61.300 -0.139 0.000 1.050 117 I CB 2.512 40.466 38.000 -0.076 0.000 1.239 117 I HN 0.349 nan 8.210 nan 0.000 0.439 118 N N 3.657 122.561 118.700 0.339 0.000 2.331 118 N HA 0.560 5.307 4.740 0.012 0.000 0.280 118 N C -1.738 173.931 175.510 0.265 0.000 1.155 118 N CA -0.345 52.912 53.050 0.344 0.000 0.822 118 N CB 2.698 41.526 38.487 0.569 0.000 1.619 118 N HN 0.514 nan 8.380 nan 0.000 0.476 119 I N 2.462 123.093 120.570 0.102 0.000 2.493 119 I HA 0.364 4.542 4.170 0.012 0.000 0.279 119 I C -0.734 175.448 176.117 0.108 0.000 1.045 119 I CA -0.356 61.038 61.300 0.158 0.000 1.106 119 I CB -0.032 38.032 38.000 0.107 0.000 1.216 119 I HN 0.302 nan 8.210 nan 0.000 0.459 120 F N 4.262 124.325 119.950 0.187 0.000 2.385 120 F HA 0.574 5.107 4.527 0.011 0.000 0.336 120 F C 1.364 177.342 175.800 0.298 0.000 1.100 120 F CA -0.132 57.986 58.000 0.197 0.000 1.116 120 F CB 1.603 40.662 39.000 0.098 0.000 1.166 120 F HN 0.524 nan 8.300 nan 0.000 0.511 121 T N -0.289 114.619 114.554 0.591 0.000 2.633 121 T HA 0.652 5.009 4.350 0.012 0.000 0.262 121 T C -0.156 174.859 174.700 0.526 0.000 0.920 121 T CA -1.164 61.270 62.100 0.557 0.000 1.062 121 T CB 1.396 70.428 68.868 0.273 0.000 1.390 121 T HN 0.483 nan 8.240 nan 0.000 0.549 122 R N -0.706 119.857 120.500 0.105 0.000 2.782 122 R HA 0.827 5.174 4.340 0.012 0.000 0.258 122 R C -0.733 175.490 176.300 -0.127 0.000 1.055 122 R CA -0.892 55.065 56.100 -0.239 0.000 1.065 122 R CB 1.198 31.249 30.300 -0.415 0.000 1.172 122 R HN 0.510 nan 8.270 nan 0.000 0.510 123 L N 0.000 121.107 121.223 -0.193 0.000 2.949 123 L HA 0.000 4.347 4.340 0.012 0.000 0.249 123 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 123 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502