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 3o1k_1_B DATA FIRST_RESID 11 DATA SEQUENCE LSMDKVFIEQ LEVITTIGVY DWEQQIKQKL VLDLEMAHDN RAAGKSDDVA DATA SEQUENCE DALDYAQVSQ AVLEHIEQGR FLLVERVAEE VAELIMTRFA VPWLRIRLTK DATA SEQUENCE PGAVPQAKGV GVIIERAR 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.826 176.870 -0.073 0.000 1.165 11 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 11 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 12 S N 1.593 117.243 115.700 -0.083 0.000 2.576 12 S HA 0.426 4.897 4.470 0.000 0.000 0.272 12 S C 0.109 174.635 174.600 -0.123 0.000 1.352 12 S CA -0.498 57.627 58.200 -0.126 0.000 1.021 12 S CB 0.540 63.665 63.200 -0.124 0.000 0.887 12 S HN 0.422 nan 8.310 nan 0.000 0.542 13 M N 2.053 121.545 119.600 -0.180 0.000 2.245 13 M HA 0.080 4.560 4.480 0.000 0.000 0.330 13 M C -0.021 176.234 176.300 -0.076 0.000 1.098 13 M CA -0.141 55.076 55.300 -0.138 0.000 1.172 13 M CB 0.125 32.607 32.600 -0.197 0.000 1.467 13 M HN 0.516 nan 8.290 nan 0.000 0.454 14 D N 2.879 123.264 120.400 -0.025 0.000 2.414 14 D HA 0.225 4.865 4.640 0.000 0.000 0.242 14 D C -0.455 175.894 176.300 0.082 0.000 1.129 14 D CA 0.566 54.584 54.000 0.029 0.000 0.885 14 D CB 0.646 41.468 40.800 0.037 0.000 1.198 14 D HN 0.350 nan 8.370 nan 0.000 0.437 15 K N 0.173 120.649 120.400 0.127 0.000 2.443 15 K HA 0.639 4.959 4.320 0.000 0.000 0.251 15 K C -1.088 175.633 176.600 0.201 0.000 0.972 15 K CA -0.961 55.444 56.287 0.196 0.000 0.833 15 K CB 2.456 35.090 32.500 0.224 0.000 1.317 15 K HN 0.054 nan 8.250 nan 0.000 0.441 16 V N 2.870 122.895 119.914 0.185 0.000 2.555 16 V HA 0.561 4.681 4.120 0.000 0.000 0.302 16 V C -0.993 175.172 176.094 0.118 0.000 1.038 16 V CA -0.712 61.638 62.300 0.082 0.000 0.887 16 V CB 0.877 32.707 31.823 0.012 0.000 0.991 16 V HN 0.695 nan 8.190 nan 0.000 0.434 17 F N 3.552 123.490 119.950 -0.020 0.000 2.577 17 F HA 0.865 5.392 4.527 0.000 0.000 0.318 17 F C -0.917 174.839 175.800 -0.073 0.000 1.065 17 F CA -1.362 56.621 58.000 -0.027 0.000 0.929 17 F CB 1.497 40.490 39.000 -0.011 0.000 1.237 17 F HN 0.245 nan 8.300 nan 0.000 0.468 18 I N 2.025 122.661 120.570 0.111 0.000 2.410 18 I HA 0.303 4.473 4.170 0.000 0.000 0.286 18 I C -0.845 175.372 176.117 0.167 0.000 1.009 18 I CA -0.547 60.773 61.300 0.034 0.000 1.111 18 I CB 1.859 39.848 38.000 -0.018 0.000 1.262 18 I HN 0.759 nan 8.210 nan 0.000 0.443 19 E N 6.625 126.946 120.200 0.201 0.000 2.156 19 E HA 0.267 4.617 4.350 0.000 0.000 0.279 19 E C -0.715 175.928 176.600 0.072 0.000 0.965 19 E CA -0.375 56.123 56.400 0.164 0.000 0.789 19 E CB 0.910 30.746 29.700 0.226 0.000 1.098 19 E HN 0.529 nan 8.360 nan 0.000 0.397 20 Q N 1.905 121.730 119.800 0.042 0.000 2.443 20 Q HA -0.220 4.120 4.340 0.000 0.000 0.337 20 Q C -0.665 175.346 176.000 0.018 0.000 1.401 20 Q CA 0.105 55.922 55.803 0.023 0.000 0.943 20 Q CB -1.031 27.720 28.738 0.020 0.000 1.177 20 Q HN 0.443 nan 8.270 nan 0.000 0.394 21 L N 1.616 122.848 121.223 0.015 0.000 2.385 21 L HA 0.116 4.456 4.340 0.000 0.000 0.281 21 L C 0.327 177.201 176.870 0.007 0.000 1.106 21 L CA 0.825 55.670 54.840 0.009 0.000 0.856 21 L CB 0.617 42.678 42.059 0.005 0.000 1.186 21 L HN 0.107 nan 8.230 nan 0.000 0.453 22 E N 3.859 124.066 120.200 0.010 0.000 2.231 22 E HA 0.565 4.915 4.350 0.000 0.000 0.277 22 E C -1.254 175.355 176.600 0.014 0.000 0.999 22 E CA -0.620 55.787 56.400 0.011 0.000 0.827 22 E CB 2.598 32.305 29.700 0.013 0.000 1.101 22 E HN 0.433 nan 8.360 nan 0.000 0.393 23 V N 3.815 123.737 119.914 0.014 0.000 3.012 23 V HA 0.351 4.471 4.120 0.000 0.000 0.307 23 V C -1.705 174.404 176.094 0.025 0.000 1.166 23 V CA -0.797 61.516 62.300 0.021 0.000 0.974 23 V CB 1.984 33.819 31.823 0.021 0.000 1.040 23 V HN 0.503 nan 8.190 nan 0.000 0.428 24 I N 4.534 125.124 120.570 0.033 0.000 2.377 24 I HA 0.728 4.898 4.170 0.000 0.000 0.293 24 I C 0.183 176.332 176.117 0.052 0.000 0.987 24 I CA 0.066 61.389 61.300 0.039 0.000 1.185 24 I CB 1.273 39.295 38.000 0.036 0.000 1.341 24 I HN 0.859 nan 8.210 nan 0.000 0.455 25 T N 3.556 118.147 114.554 0.062 0.000 2.661 25 T HA 0.393 4.743 4.350 0.000 0.000 0.305 25 T C -0.982 173.772 174.700 0.090 0.000 1.441 25 T CA -0.218 61.937 62.100 0.090 0.000 0.999 25 T CB 1.616 70.571 68.868 0.144 0.000 1.650 25 T HN 0.523 nan 8.240 nan 0.000 0.489 26 T N 2.163 116.782 114.554 0.109 0.000 2.743 26 T HA 0.700 5.050 4.350 0.000 0.000 0.292 26 T C -0.866 173.904 174.700 0.116 0.000 0.972 26 T CA -0.218 61.926 62.100 0.074 0.000 0.967 26 T CB 0.085 68.967 68.868 0.023 0.000 0.926 26 T HN 0.532 nan 8.240 nan 0.000 0.459 27 I N 2.228 122.839 120.570 0.068 0.000 2.680 27 I HA 0.717 4.888 4.170 0.000 0.000 0.291 27 I C -0.459 175.643 176.117 -0.025 0.000 1.244 27 I CA 0.507 61.851 61.300 0.073 0.000 1.042 27 I CB 1.490 39.526 38.000 0.060 0.000 1.277 27 I HN 0.860 nan 8.210 nan 0.000 0.423 28 G N 4.141 112.909 108.800 -0.053 0.000 2.335 28 G HA2 0.138 4.098 3.960 0.000 0.000 0.592 28 G HA3 0.138 4.098 3.960 0.000 0.000 0.592 28 G C -0.505 174.267 174.900 -0.213 0.000 1.442 28 G CA -0.294 44.717 45.100 -0.148 0.000 0.976 28 G HN 1.280 nan 8.290 nan 0.000 0.652 29 V N 0.458 120.183 119.914 -0.316 0.000 2.788 29 V HA 0.281 4.401 4.120 0.000 0.000 0.251 29 V C 0.984 176.772 176.094 -0.510 0.000 1.068 29 V CA 1.206 63.252 62.300 -0.424 0.000 1.090 29 V CB -0.805 30.681 31.823 -0.561 0.000 0.710 29 V HN 0.581 nan 8.190 nan 0.000 0.467 30 Y N 1.098 121.168 120.300 -0.383 0.000 2.301 30 Y HA 0.293 4.843 4.550 0.000 0.000 0.328 30 Y C 1.627 177.294 175.900 -0.389 0.000 1.242 30 Y CA -0.145 57.697 58.100 -0.431 0.000 1.323 30 Y CB 0.331 38.335 38.460 -0.760 0.000 1.266 30 Y HN 0.122 nan 8.280 nan 0.000 0.527 31 D N 1.416 121.819 120.400 0.005 0.000 2.149 31 D HA -0.226 4.414 4.640 0.000 0.000 0.198 31 D C 2.060 178.411 176.300 0.085 0.000 0.990 31 D CA 1.603 55.629 54.000 0.044 0.000 0.839 31 D CB -0.323 40.547 40.800 0.117 0.000 0.948 31 D HN 0.832 nan 8.370 nan 0.000 0.460 32 W N 1.512 122.873 121.300 0.102 0.000 2.402 32 W HA -0.008 4.652 4.660 0.000 0.000 0.286 32 W C 1.378 177.941 176.519 0.073 0.000 1.221 32 W CA 0.413 57.799 57.345 0.068 0.000 1.257 32 W CB -0.817 28.669 29.460 0.043 0.000 1.120 32 W HN -0.009 nan 8.180 nan 0.000 0.551 33 E N 0.581 120.508 120.200 -0.456 0.000 2.204 33 E HA -0.180 4.170 4.350 0.000 0.000 0.194 33 E C 2.208 178.735 176.600 -0.122 0.000 0.989 33 E CA 0.987 57.151 56.400 -0.394 0.000 0.824 33 E CB -0.138 29.164 29.700 -0.664 0.000 0.756 33 E HN 0.201 nan 8.360 nan 0.000 0.477 34 Q N -0.044 119.698 119.800 -0.097 0.000 2.472 34 Q HA -0.043 4.297 4.340 0.000 0.000 0.208 34 Q C 1.399 177.404 176.000 0.009 0.000 0.958 34 Q CA 0.700 56.478 55.803 -0.042 0.000 0.932 34 Q CB 0.428 29.135 28.738 -0.051 0.000 1.007 34 Q HN 0.256 nan 8.270 nan 0.000 0.508 35 Q N -0.099 119.734 119.800 0.056 0.000 2.319 35 Q HA 0.232 4.573 4.340 0.000 0.000 0.209 35 Q C 1.078 177.130 176.000 0.088 0.000 0.884 35 Q CA 0.073 55.923 55.803 0.077 0.000 0.938 35 Q CB 0.873 29.674 28.738 0.105 0.000 1.098 35 Q HN 0.438 nan 8.270 nan 0.000 0.517 36 I N -3.280 117.351 120.570 0.102 0.000 3.170 36 I HA 0.565 4.735 4.170 0.000 0.000 0.312 36 I C -0.403 175.761 176.117 0.078 0.000 1.085 36 I CA -1.294 60.070 61.300 0.107 0.000 0.999 36 I CB 1.592 39.695 38.000 0.171 0.000 1.233 36 I HN -0.426 nan 8.210 nan 0.000 0.467 37 K N 2.327 122.772 120.400 0.074 0.000 2.221 37 K HA 0.568 4.888 4.320 0.000 0.000 0.258 37 K C -1.147 175.493 176.600 0.068 0.000 0.944 37 K CA -0.473 55.852 56.287 0.062 0.000 0.823 37 K CB 2.072 34.603 32.500 0.051 0.000 1.113 37 K HN 0.718 nan 8.250 nan 0.000 0.431 38 Q N 0.832 120.669 119.800 0.061 0.000 2.484 38 Q HA 0.392 4.733 4.340 0.000 0.000 0.285 38 Q C -0.897 175.130 176.000 0.045 0.000 1.097 38 Q CA -0.976 54.862 55.803 0.059 0.000 0.802 38 Q CB 2.991 31.767 28.738 0.063 0.000 1.444 38 Q HN 0.307 nan 8.270 nan 0.000 0.429 39 K N 1.498 121.921 120.400 0.039 0.000 2.143 39 K HA 0.526 4.847 4.320 0.000 0.000 0.272 39 K C -1.271 175.339 176.600 0.017 0.000 1.001 39 K CA -0.240 56.064 56.287 0.028 0.000 0.915 39 K CB 0.636 33.152 32.500 0.026 0.000 1.047 39 K HN 0.484 nan 8.250 nan 0.000 0.458 40 L N 3.516 124.743 121.223 0.006 0.000 2.354 40 L HA 0.523 4.864 4.340 0.000 0.000 0.269 40 L C -0.947 175.918 176.870 -0.009 0.000 1.005 40 L CA -1.327 53.507 54.840 -0.010 0.000 0.819 40 L CB 2.166 44.204 42.059 -0.034 0.000 1.311 40 L HN 0.334 nan 8.230 nan 0.000 0.423 41 V N 3.446 123.354 119.914 -0.011 0.000 2.540 41 V HA 0.483 4.603 4.120 0.000 0.000 0.302 41 V C -0.507 175.578 176.094 -0.015 0.000 1.035 41 V CA -0.520 61.776 62.300 -0.007 0.000 0.873 41 V CB 2.038 33.860 31.823 -0.001 0.000 0.992 41 V HN 0.387 nan 8.190 nan 0.000 0.428 42 L N 4.297 125.512 121.223 -0.013 0.000 2.329 42 L HA 0.653 4.994 4.340 0.000 0.000 0.279 42 L C -0.367 176.500 176.870 -0.004 0.000 1.014 42 L CA -0.115 54.714 54.840 -0.018 0.000 0.814 42 L CB 1.818 43.861 42.059 -0.025 0.000 1.257 42 L HN 0.551 nan 8.230 nan 0.000 0.424 43 D N 4.055 124.451 120.400 -0.006 0.000 2.375 43 D HA 0.590 5.230 4.640 0.000 0.000 0.247 43 D C -0.780 175.524 176.300 0.007 0.000 1.061 43 D CA -0.141 53.867 54.000 0.014 0.000 0.834 43 D CB 2.413 43.218 40.800 0.007 0.000 1.247 43 D HN 0.252 nan 8.370 nan 0.000 0.489 44 L N 1.702 122.947 121.223 0.035 0.000 2.409 44 L HA 0.382 4.722 4.340 0.000 0.000 0.272 44 L C -0.183 176.735 176.870 0.080 0.000 0.980 44 L CA -0.684 54.165 54.840 0.016 0.000 0.826 44 L CB 2.192 44.249 42.059 -0.004 0.000 1.268 44 L HN 0.147 nan 8.230 nan 0.000 0.407 45 E N 4.161 124.400 120.200 0.066 0.000 2.176 45 E HA 0.616 4.966 4.350 0.000 0.000 0.267 45 E C -1.137 175.557 176.600 0.157 0.000 0.893 45 E CA -0.467 56.040 56.400 0.178 0.000 0.761 45 E CB 2.631 32.486 29.700 0.259 0.000 1.133 45 E HN 0.443 nan 8.360 nan 0.000 0.409 46 M N 2.006 121.731 119.600 0.208 0.000 2.321 46 M HA 0.467 4.947 4.480 0.000 0.000 0.315 46 M C -0.528 175.969 176.300 0.329 0.000 1.052 46 M CA -0.794 54.630 55.300 0.206 0.000 0.936 46 M CB 2.121 34.780 32.600 0.099 0.000 1.639 46 M HN 0.561 nan 8.290 nan 0.000 0.433 47 A N 2.073 125.161 122.820 0.447 0.000 2.488 47 A HA 0.383 4.703 4.320 0.000 0.000 0.249 47 A C -0.873 176.881 177.584 0.283 0.000 1.083 47 A CA 0.468 52.711 52.037 0.343 0.000 0.768 47 A CB -0.242 18.956 19.000 0.331 0.000 1.017 47 A HN 0.891 nan 8.150 nan 0.000 0.496 48 H N 1.011 120.148 119.070 0.112 0.000 3.154 48 H HA 0.246 4.802 4.556 0.000 0.000 0.330 48 H C -1.358 174.005 175.328 0.058 0.000 1.033 48 H CA -0.510 55.587 56.048 0.081 0.000 1.393 48 H CB 1.179 30.987 29.762 0.076 0.000 1.951 48 H HN 0.738 nan 8.280 nan 0.000 0.466 49 D N 3.015 123.202 120.400 -0.356 0.000 2.351 49 D HA -0.047 4.593 4.640 0.000 0.000 0.251 49 D C 0.325 176.541 176.300 -0.139 0.000 1.137 49 D CA 0.048 53.941 54.000 -0.179 0.000 0.879 49 D CB 1.080 41.789 40.800 -0.152 0.000 1.181 49 D HN 0.701 nan 8.370 nan 0.000 0.448 50 N N 3.119 121.818 118.700 -0.002 0.000 2.412 50 N HA -0.010 4.731 4.740 0.000 0.000 0.184 50 N C 1.581 177.112 175.510 0.034 0.000 1.101 50 N CA 0.290 53.378 53.050 0.062 0.000 0.881 50 N CB 0.264 38.793 38.487 0.070 0.000 0.969 50 N HN 0.367 nan 8.380 nan 0.000 0.459 51 R N -0.202 120.298 120.500 0.000 0.000 2.073 51 R HA -0.028 4.312 4.340 0.000 0.000 0.234 51 R C 2.009 178.315 176.300 0.010 0.000 1.134 51 R CA 1.482 57.583 56.100 0.002 0.000 0.952 51 R CB -0.318 29.976 30.300 -0.011 0.000 0.850 51 R HN 0.226 nan 8.270 nan 0.000 0.433 52 A N 1.091 123.915 122.820 0.006 0.000 1.845 52 A HA -0.122 4.198 4.320 0.000 0.000 0.215 52 A C 2.371 179.976 177.584 0.034 0.000 1.195 52 A CA 1.732 53.779 52.037 0.016 0.000 0.616 52 A CB -0.920 18.088 19.000 0.013 0.000 0.832 52 A HN 0.410 nan 8.150 nan 0.000 0.443 53 A N -0.574 122.281 122.820 0.059 0.000 1.940 53 A HA 0.056 4.376 4.320 0.000 0.000 0.219 53 A C 2.389 180.002 177.584 0.050 0.000 1.176 53 A CA 2.057 54.135 52.037 0.068 0.000 0.631 53 A CB -1.441 17.623 19.000 0.107 0.000 0.814 53 A HN 0.856 nan 8.150 nan 0.000 0.446 54 G N -0.892 107.935 108.800 0.045 0.000 2.448 54 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 54 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 54 G C 1.588 176.503 174.900 0.025 0.000 1.127 54 G CA 1.238 46.359 45.100 0.035 0.000 0.766 54 G HN 0.596 nan 8.290 nan 0.000 0.552 55 K N 0.446 120.860 120.400 0.023 0.000 2.244 55 K HA 0.035 4.355 4.320 0.000 0.000 0.200 55 K C 2.706 179.317 176.600 0.017 0.000 1.052 55 K CA 1.027 57.324 56.287 0.017 0.000 0.980 55 K CB 0.020 32.528 32.500 0.013 0.000 0.838 55 K HN 0.323 nan 8.250 nan 0.000 0.481 56 S N 0.326 116.039 115.700 0.021 0.000 2.414 56 S HA -0.116 4.355 4.470 0.000 0.000 0.227 56 S C 0.660 175.272 174.600 0.020 0.000 1.022 56 S CA 1.251 59.463 58.200 0.020 0.000 0.958 56 S CB -0.083 63.131 63.200 0.024 0.000 0.797 56 S HN 0.414 nan 8.310 nan 0.000 0.493 57 D N 0.963 121.377 120.400 0.024 0.000 3.012 57 D HA -0.142 4.498 4.640 0.000 0.000 0.222 57 D C -0.819 175.494 176.300 0.021 0.000 1.167 57 D CA 1.304 55.318 54.000 0.023 0.000 0.854 57 D CB -1.483 39.328 40.800 0.017 0.000 1.107 57 D HN 0.638 nan 8.370 nan 0.000 0.421 58 D N -0.420 119.995 120.400 0.025 0.000 2.256 58 D HA 0.232 4.872 4.640 0.000 0.000 0.240 58 D C 1.283 177.597 176.300 0.024 0.000 1.062 58 D CA -0.493 53.520 54.000 0.021 0.000 0.832 58 D CB 1.856 42.668 40.800 0.021 0.000 1.135 58 D HN -0.045 nan 8.370 nan 0.000 0.484 59 V N 4.635 124.557 119.914 0.012 0.000 2.594 59 V HA -0.200 3.920 4.120 0.000 0.000 0.253 59 V C 2.065 178.164 176.094 0.009 0.000 1.069 59 V CA 2.566 64.867 62.300 0.001 0.000 1.082 59 V CB -0.458 31.352 31.823 -0.020 0.000 0.680 59 V HN 0.698 nan 8.190 nan 0.000 0.469 60 A N -0.534 122.297 122.820 0.018 0.000 2.070 60 A HA -0.203 4.117 4.320 0.000 0.000 0.220 60 A C 1.813 179.432 177.584 0.058 0.000 1.159 60 A CA 1.875 53.929 52.037 0.029 0.000 0.656 60 A CB -0.501 18.514 19.000 0.025 0.000 0.800 60 A HN 0.650 nan 8.150 nan 0.000 0.453 61 D N -0.288 120.153 120.400 0.069 0.000 2.348 61 D HA 0.279 4.919 4.640 0.000 0.000 0.211 61 D C 0.903 177.332 176.300 0.215 0.000 0.998 61 D CA 0.858 54.930 54.000 0.119 0.000 0.873 61 D CB -0.079 40.776 40.800 0.091 0.000 0.925 61 D HN 0.448 nan 8.370 nan 0.000 0.524 62 A N 0.542 123.425 122.820 0.105 0.000 2.286 62 A HA 0.424 4.744 4.320 0.000 0.000 0.286 62 A C -0.216 177.220 177.584 -0.247 0.000 1.097 62 A CA -0.486 51.552 52.037 0.002 0.000 0.821 62 A CB 0.622 19.612 19.000 -0.017 0.000 1.076 62 A HN 0.129 nan 8.150 nan 0.000 0.490 63 L N 0.715 121.570 121.223 -0.613 0.000 2.331 63 L HA 0.306 4.647 4.340 0.000 0.000 0.278 63 L C -0.202 176.528 176.870 -0.234 0.000 1.106 63 L CA 0.017 54.563 54.840 -0.490 0.000 0.824 63 L CB 0.845 42.559 42.059 -0.576 0.000 1.142 63 L HN 0.641 nan 8.230 nan 0.000 0.443 64 D N 3.280 123.551 120.400 -0.215 0.000 2.522 64 D HA 0.016 4.656 4.640 0.000 0.000 0.218 64 D C 0.817 176.915 176.300 -0.336 0.000 1.149 64 D CA -0.184 53.650 54.000 -0.276 0.000 0.981 64 D CB 0.127 40.830 40.800 -0.162 0.000 1.041 64 D HN 0.535 nan 8.370 nan 0.000 0.518 65 Y N 1.849 122.014 120.300 -0.225 0.000 2.256 65 Y HA -0.095 4.455 4.550 0.000 0.000 0.288 65 Y C 1.875 177.661 175.900 -0.190 0.000 1.155 65 Y CA 1.101 59.062 58.100 -0.231 0.000 1.203 65 Y CB -0.783 37.554 38.460 -0.205 0.000 0.980 65 Y HN 0.226 nan 8.280 nan 0.000 0.530 66 A N 0.634 123.184 122.820 -0.449 0.000 1.898 66 A HA -0.204 4.116 4.320 0.000 0.000 0.216 66 A C 2.354 179.852 177.584 -0.143 0.000 1.181 66 A CA 1.650 53.555 52.037 -0.220 0.000 0.620 66 A CB -0.854 17.948 19.000 -0.329 0.000 0.819 66 A HN 0.621 nan 8.150 nan 0.000 0.442 67 Q N -0.379 119.313 119.800 -0.180 0.000 2.079 67 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 67 Q C 2.104 178.014 176.000 -0.151 0.000 0.974 67 Q CA 1.717 57.480 55.803 -0.067 0.000 0.840 67 Q CB -0.206 28.564 28.738 0.053 0.000 0.898 67 Q HN 0.466 nan 8.270 nan 0.000 0.430 68 V N 0.264 119.896 119.914 -0.469 0.000 2.255 68 V HA -0.309 3.811 4.120 0.000 0.000 0.247 68 V C 2.255 178.238 176.094 -0.185 0.000 1.051 68 V CA 2.077 64.027 62.300 -0.582 0.000 1.018 68 V CB -0.753 30.717 31.823 -0.589 0.000 0.641 68 V HN 0.332 nan 8.190 nan 0.000 0.445 69 S N -0.542 115.095 115.700 -0.105 0.000 2.359 69 S HA -0.330 4.140 4.470 0.000 0.000 0.223 69 S C 1.986 176.588 174.600 0.004 0.000 1.039 69 S CA 2.003 60.187 58.200 -0.027 0.000 1.042 69 S CB -0.432 62.775 63.200 0.010 0.000 0.915 69 S HN 0.685 nan 8.310 nan 0.000 0.439 70 Q N 0.693 120.499 119.800 0.011 0.000 2.084 70 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 70 Q C 2.541 178.586 176.000 0.075 0.000 0.978 70 Q CA 1.417 57.244 55.803 0.040 0.000 0.844 70 Q CB -0.396 28.365 28.738 0.037 0.000 0.898 70 Q HN 0.612 nan 8.270 nan 0.000 0.426 71 A N 0.419 123.306 122.820 0.110 0.000 1.933 71 A HA -0.123 4.197 4.320 0.000 0.000 0.218 71 A C 2.342 180.014 177.584 0.146 0.000 1.175 71 A CA 1.267 53.404 52.037 0.166 0.000 0.628 71 A CB -0.589 18.590 19.000 0.299 0.000 0.814 71 A HN 0.206 nan 8.150 nan 0.000 0.444 72 V N 0.069 120.040 119.914 0.095 0.000 2.358 72 V HA -0.231 3.889 4.120 0.000 0.000 0.246 72 V C 2.552 178.707 176.094 0.102 0.000 1.047 72 V CA 1.823 64.171 62.300 0.079 0.000 1.035 72 V CB -0.767 31.067 31.823 0.018 0.000 0.658 72 V HN 0.559 nan 8.190 nan 0.000 0.452 73 L N -0.317 120.951 121.223 0.075 0.000 2.046 73 L HA -0.199 4.141 4.340 0.000 0.000 0.208 73 L C 2.651 179.575 176.870 0.091 0.000 1.077 73 L CA 1.753 56.634 54.840 0.070 0.000 0.747 73 L CB -0.622 41.467 42.059 0.049 0.000 0.896 73 L HN 0.398 nan 8.230 nan 0.000 0.432 74 E N -0.950 119.309 120.200 0.099 0.000 2.077 74 E HA -0.280 4.071 4.350 0.000 0.000 0.193 74 E C 2.022 178.692 176.600 0.117 0.000 0.989 74 E CA 1.434 57.889 56.400 0.093 0.000 0.800 74 E CB -0.189 29.562 29.700 0.086 0.000 0.746 74 E HN 0.548 nan 8.360 nan 0.000 0.452 75 H N 0.677 119.795 119.070 0.081 0.000 2.321 75 H HA -0.055 4.502 4.556 0.000 0.000 0.300 75 H C 2.013 177.447 175.328 0.177 0.000 1.087 75 H CA 1.673 57.787 56.048 0.111 0.000 1.319 75 H CB 0.043 29.866 29.762 0.103 0.000 1.379 75 H HN 0.047 nan 8.280 nan 0.000 0.501 76 I N 0.246 120.970 120.570 0.257 0.000 2.202 76 I HA -0.182 3.988 4.170 0.000 0.000 0.242 76 I C 2.125 178.371 176.117 0.215 0.000 1.091 76 I CA 1.434 62.877 61.300 0.238 0.000 1.368 76 I CB -0.299 37.755 38.000 0.090 0.000 1.058 76 I HN 0.391 nan 8.210 nan 0.000 0.410 77 E N 0.609 120.881 120.200 0.120 0.000 2.153 77 E HA -0.243 4.108 4.350 0.000 0.000 0.194 77 E C 2.010 178.639 176.600 0.049 0.000 0.988 77 E CA 0.952 57.401 56.400 0.081 0.000 0.811 77 E CB -0.055 29.678 29.700 0.055 0.000 0.746 77 E HN 0.565 nan 8.360 nan 0.000 0.466 78 Q N -0.106 119.706 119.800 0.019 0.000 2.451 78 Q HA 0.079 4.419 4.340 0.000 0.000 0.206 78 Q C 0.680 176.611 176.000 -0.116 0.000 0.947 78 Q CA 0.235 56.011 55.803 -0.044 0.000 0.937 78 Q CB 0.769 29.472 28.738 -0.059 0.000 1.025 78 Q HN 0.069 nan 8.270 nan 0.000 0.511 79 G N 0.392 109.122 108.800 -0.117 0.000 2.509 79 G HA2 0.604 4.565 3.960 0.000 0.000 0.328 79 G HA3 0.604 4.565 3.960 0.000 0.000 0.328 79 G C -0.902 173.697 174.900 -0.502 0.000 1.194 79 G CA -0.721 44.119 45.100 -0.433 0.000 0.967 79 G HN 0.031 nan 8.290 nan 0.000 0.488 80 R N -0.223 119.803 120.500 -0.790 0.000 2.476 80 R HA 0.459 4.799 4.340 0.000 0.000 0.305 80 R C -1.616 174.296 176.300 -0.645 0.000 0.965 80 R CA -0.378 55.437 56.100 -0.474 0.000 0.867 80 R CB 1.771 31.919 30.300 -0.254 0.000 1.176 80 R HN 0.376 nan 8.270 nan 0.000 0.447 81 F N 1.908 121.831 119.950 -0.046 0.000 2.551 81 F HA 0.369 4.896 4.527 0.000 0.000 0.316 81 F C 1.161 176.922 175.800 -0.064 0.000 1.089 81 F CA -0.907 57.067 58.000 -0.044 0.000 0.915 81 F CB 1.641 40.624 39.000 -0.027 0.000 1.186 81 F HN 0.261 nan 8.300 nan 0.000 0.456 82 L N 1.448 122.732 121.223 0.101 0.000 2.202 82 L HA 0.212 4.552 4.340 0.000 0.000 0.205 82 L C -0.097 176.773 176.870 -0.001 0.000 1.083 82 L CA 0.898 55.737 54.840 -0.001 0.000 0.790 82 L CB 0.108 42.141 42.059 -0.044 0.000 0.942 82 L HN 0.396 nan 8.230 nan 0.000 0.452 83 L N -0.645 120.605 121.223 0.045 0.000 2.386 83 L HA 0.216 4.557 4.340 0.000 0.000 0.271 83 L C 1.179 178.040 176.870 -0.014 0.000 0.993 83 L CA -0.509 54.330 54.840 -0.001 0.000 0.819 83 L CB 2.219 44.273 42.059 -0.007 0.000 1.294 83 L HN -0.172 nan 8.230 nan 0.000 0.414 84 V N -0.721 119.164 119.914 -0.048 0.000 2.469 84 V HA -0.206 3.914 4.120 0.000 0.000 0.251 84 V C 2.002 178.044 176.094 -0.088 0.000 1.064 84 V CA 1.661 63.908 62.300 -0.088 0.000 1.066 84 V CB -0.716 31.067 31.823 -0.068 0.000 0.667 84 V HN 0.956 nan 8.190 nan 0.000 0.461 85 E N 1.763 121.932 120.200 -0.053 0.000 2.130 85 E HA -0.322 4.028 4.350 0.000 0.000 0.196 85 E C 2.272 178.848 176.600 -0.039 0.000 0.998 85 E CA 2.038 58.413 56.400 -0.043 0.000 0.806 85 E CB -0.607 29.077 29.700 -0.027 0.000 0.738 85 E HN 0.751 nan 8.360 nan 0.000 0.459 86 R N 1.203 121.693 120.500 -0.017 0.000 2.092 86 R HA -0.065 4.276 4.340 0.000 0.000 0.231 86 R C 2.406 178.688 176.300 -0.030 0.000 1.119 86 R CA 1.026 57.143 56.100 0.029 0.000 0.970 86 R CB -0.021 30.361 30.300 0.136 0.000 0.864 86 R HN 0.053 nan 8.270 nan 0.000 0.440 87 V N 1.175 120.968 119.914 -0.201 0.000 2.295 87 V HA -0.216 3.904 4.120 0.000 0.000 0.246 87 V C 2.522 178.502 176.094 -0.189 0.000 1.049 87 V CA 1.962 64.030 62.300 -0.386 0.000 1.024 87 V CB -0.803 30.667 31.823 -0.588 0.000 0.648 87 V HN 0.543 nan 8.190 nan 0.000 0.447 88 A N -0.251 122.484 122.820 -0.142 0.000 1.908 88 A HA -0.276 4.045 4.320 0.000 0.000 0.218 88 A C 2.190 179.720 177.584 -0.090 0.000 1.181 88 A CA 2.213 54.186 52.037 -0.107 0.000 0.627 88 A CB -0.519 18.429 19.000 -0.088 0.000 0.818 88 A HN 0.558 nan 8.150 nan 0.000 0.445 89 E N 0.061 120.220 120.200 -0.068 0.000 2.047 89 E HA -0.146 4.204 4.350 0.000 0.000 0.191 89 E C 1.961 178.528 176.600 -0.055 0.000 0.987 89 E CA 1.586 57.955 56.400 -0.052 0.000 0.799 89 E CB -0.209 29.474 29.700 -0.027 0.000 0.752 89 E HN 0.713 nan 8.360 nan 0.000 0.449 90 E N -0.521 119.653 120.200 -0.043 0.000 2.110 90 E HA -0.147 4.204 4.350 0.000 0.000 0.193 90 E C 2.117 178.605 176.600 -0.187 0.000 0.988 90 E CA 1.186 57.541 56.400 -0.075 0.000 0.804 90 E CB 0.054 29.782 29.700 0.047 0.000 0.745 90 E HN 0.134 nan 8.360 nan 0.000 0.458 91 V N 1.424 121.239 119.914 -0.164 0.000 2.343 91 V HA -0.272 3.848 4.120 0.000 0.000 0.247 91 V C 2.349 178.376 176.094 -0.111 0.000 1.051 91 V CA 1.817 64.024 62.300 -0.155 0.000 1.036 91 V CB -0.685 31.069 31.823 -0.114 0.000 0.654 91 V HN 0.309 nan 8.190 nan 0.000 0.451 92 A N -0.678 122.081 122.820 -0.101 0.000 1.883 92 A HA -0.246 4.074 4.320 0.000 0.000 0.217 92 A C 2.267 179.810 177.584 -0.068 0.000 1.186 92 A CA 1.861 53.842 52.037 -0.093 0.000 0.624 92 A CB -0.512 18.425 19.000 -0.104 0.000 0.822 92 A HN 0.492 nan 8.150 nan 0.000 0.444 93 E N -0.366 119.793 120.200 -0.068 0.000 2.058 93 E HA -0.195 4.155 4.350 0.000 0.000 0.194 93 E C 2.072 178.648 176.600 -0.041 0.000 0.997 93 E CA 1.324 57.694 56.400 -0.049 0.000 0.801 93 E CB -0.467 29.205 29.700 -0.046 0.000 0.746 93 E HN 0.649 nan 8.360 nan 0.000 0.450 94 L N 0.560 121.740 121.223 -0.071 0.000 2.012 94 L HA -0.203 4.137 4.340 0.000 0.000 0.210 94 L C 2.366 179.273 176.870 0.063 0.000 1.073 94 L CA 1.336 56.149 54.840 -0.045 0.000 0.748 94 L CB -0.182 41.803 42.059 -0.123 0.000 0.891 94 L HN 0.092 nan 8.230 nan 0.000 0.431 95 I N -0.749 119.873 120.570 0.088 0.000 2.286 95 I HA -0.291 3.879 4.170 0.000 0.000 0.245 95 I C 2.508 178.737 176.117 0.188 0.000 1.104 95 I CA 1.324 62.752 61.300 0.213 0.000 1.397 95 I CB -0.183 37.861 38.000 0.073 0.000 1.072 95 I HN 0.309 nan 8.210 nan 0.000 0.417 96 M N -0.280 119.366 119.600 0.077 0.000 2.175 96 M HA -0.144 4.336 4.480 0.000 0.000 0.264 96 M C 2.239 178.565 176.300 0.045 0.000 1.063 96 M CA 1.698 57.033 55.300 0.059 0.000 1.119 96 M CB -0.555 32.057 32.600 0.021 0.000 1.377 96 M HN 0.211 nan 8.290 nan 0.000 0.415 97 T N -0.058 114.505 114.554 0.015 0.000 2.809 97 T HA 0.002 4.353 4.350 0.000 0.000 0.260 97 T C 1.888 176.539 174.700 -0.081 0.000 1.039 97 T CA 0.922 63.007 62.100 -0.024 0.000 1.141 97 T CB -0.056 68.790 68.868 -0.037 0.000 0.869 97 T HN 0.353 nan 8.240 nan 0.000 0.437 98 R N -0.338 120.073 120.500 -0.150 0.000 2.210 98 R HA 0.170 4.510 4.340 0.000 0.000 0.203 98 R C 0.827 176.717 176.300 -0.684 0.000 1.010 98 R CA 0.732 56.555 56.100 -0.462 0.000 1.008 98 R CB 0.062 29.939 30.300 -0.704 0.000 0.923 98 R HN 0.391 nan 8.270 nan 0.000 0.469 99 F N -0.478 119.474 119.950 0.003 0.000 2.729 99 F HA 0.389 4.917 4.527 0.000 0.000 0.315 99 F C 0.765 176.586 175.800 0.033 0.000 1.102 99 F CA -0.135 57.872 58.000 0.012 0.000 1.204 99 F CB 0.671 39.673 39.000 0.004 0.000 1.052 99 F HN -0.102 nan 8.300 nan 0.000 0.551 100 A N 0.249 123.153 122.820 0.139 0.000 2.822 100 A HA -0.196 4.124 4.320 0.000 0.000 0.287 100 A C 0.150 177.822 177.584 0.147 0.000 1.479 100 A CA 0.464 52.569 52.037 0.113 0.000 0.779 100 A CB -2.610 16.442 19.000 0.087 0.000 1.022 100 A HN 0.076 nan 8.150 nan 0.000 0.532 101 V N 1.139 121.152 119.914 0.166 0.000 2.508 101 V HA 0.200 4.320 4.120 0.000 0.000 0.281 101 V C -0.073 176.106 176.094 0.142 0.000 1.041 101 V CA -0.240 62.159 62.300 0.165 0.000 1.016 101 V CB 1.069 32.978 31.823 0.144 0.000 0.984 101 V HN 0.521 nan 8.190 nan 0.000 0.478 102 P HA 0.002 nan 4.420 nan 0.000 0.230 102 P C -0.152 177.291 177.300 0.239 0.000 1.168 102 P CA 0.657 63.855 63.100 0.163 0.000 0.793 102 P CB 0.451 32.238 31.700 0.144 0.000 0.851 103 W N 1.500 122.825 121.300 0.042 0.000 3.372 103 W HA 0.514 5.174 4.660 0.000 0.000 0.315 103 W C -2.259 174.283 176.519 0.038 0.000 1.223 103 W CA -0.638 56.727 57.345 0.033 0.000 1.202 103 W CB 1.206 30.683 29.460 0.027 0.000 1.367 103 W HN -0.219 nan 8.180 nan 0.000 0.531 104 L N 2.458 123.095 121.223 -0.977 0.000 2.540 104 L HA 0.726 5.067 4.340 0.000 0.000 0.256 104 L C -1.329 174.750 176.870 -1.318 0.000 1.001 104 L CA -1.390 52.869 54.840 -0.968 0.000 0.843 104 L CB 1.942 43.787 42.059 -0.357 0.000 1.436 104 L HN 0.571 nan 8.230 nan 0.000 0.410 105 R N 1.480 121.457 120.500 -0.872 0.000 2.561 105 R HA 0.865 5.205 4.340 0.000 0.000 0.297 105 R C -1.746 174.421 176.300 -0.222 0.000 0.969 105 R CA -0.551 55.264 56.100 -0.475 0.000 0.879 105 R CB 1.602 31.754 30.300 -0.247 0.000 1.178 105 R HN 0.865 nan 8.270 nan 0.000 0.445 106 I N 4.019 124.490 120.570 -0.166 0.000 2.436 106 I HA 0.400 4.570 4.170 0.000 0.000 0.289 106 I C -0.480 175.592 176.117 -0.074 0.000 1.010 106 I CA -0.867 60.368 61.300 -0.108 0.000 1.098 106 I CB 2.001 39.931 38.000 -0.115 0.000 1.266 106 I HN 0.534 nan 8.210 nan 0.000 0.434 107 R N 6.430 126.900 120.500 -0.050 0.000 2.310 107 R HA 0.589 4.929 4.340 0.000 0.000 0.324 107 R C -1.886 174.392 176.300 -0.038 0.000 0.955 107 R CA -0.682 55.395 56.100 -0.038 0.000 0.830 107 R CB 1.437 31.722 30.300 -0.024 0.000 1.154 107 R HN 0.474 nan 8.270 nan 0.000 0.458 108 L N 3.616 124.813 121.223 -0.043 0.000 2.333 108 L HA 0.515 4.856 4.340 0.000 0.000 0.280 108 L C -1.154 175.695 176.870 -0.035 0.000 1.004 108 L CA 0.052 54.865 54.840 -0.045 0.000 0.820 108 L CB 2.313 44.333 42.059 -0.066 0.000 1.247 108 L HN 0.625 nan 8.230 nan 0.000 0.416 109 T N 3.962 118.501 114.554 -0.026 0.000 2.856 109 T HA 0.400 4.750 4.350 0.000 0.000 0.283 109 T C -0.639 174.053 174.700 -0.013 0.000 1.008 109 T CA -0.645 61.446 62.100 -0.016 0.000 0.997 109 T CB 1.513 70.376 68.868 -0.008 0.000 0.992 109 T HN 0.462 nan 8.240 nan 0.000 0.454 110 K N 3.422 123.819 120.400 -0.005 0.000 2.419 110 K HA 0.334 4.654 4.320 0.000 0.000 0.244 110 K C -1.982 174.628 176.600 0.017 0.000 1.045 110 K CA -2.420 53.870 56.287 0.005 0.000 1.004 110 K CB 0.906 33.409 32.500 0.005 0.000 1.376 110 K HN 0.179 nan 8.250 nan 0.000 0.460 111 P HA -0.120 nan 4.420 nan 0.000 0.216 111 P C 0.964 178.283 177.300 0.032 0.000 1.150 111 P CA 1.006 64.119 63.100 0.021 0.000 0.837 111 P CB 0.236 31.948 31.700 0.020 0.000 0.786 112 G N -0.843 107.983 108.800 0.042 0.000 2.848 112 G HA2 0.055 4.015 3.960 0.000 0.000 0.208 112 G HA3 0.055 4.015 3.960 0.000 0.000 0.208 112 G C 1.432 176.375 174.900 0.072 0.000 1.152 112 G CA 0.564 45.699 45.100 0.059 0.000 0.789 112 G HN 0.309 nan 8.290 nan 0.000 0.531 113 A N 0.039 122.896 122.820 0.061 0.000 1.855 113 A HA 0.296 4.616 4.320 0.000 0.000 0.215 113 A C 1.352 178.984 177.584 0.079 0.000 1.191 113 A CA 1.536 53.616 52.037 0.073 0.000 0.613 113 A CB -0.365 18.666 19.000 0.052 0.000 0.829 113 A HN 0.979 nan 8.150 nan 0.000 0.442 114 V N -2.277 117.672 119.914 0.058 0.000 2.444 114 V HA 0.513 4.634 4.120 0.000 0.000 0.294 114 V C -2.266 173.852 176.094 0.040 0.000 1.022 114 V CA -1.747 60.585 62.300 0.053 0.000 0.850 114 V CB 1.724 33.575 31.823 0.046 0.000 0.992 114 V HN 0.196 nan 8.190 nan 0.000 0.426 115 P HA -0.134 nan 4.420 nan 0.000 0.216 115 P C 1.060 178.372 177.300 0.020 0.000 1.150 115 P CA 1.434 64.550 63.100 0.027 0.000 0.843 115 P CB 0.184 31.896 31.700 0.020 0.000 0.787 116 Q N -1.080 118.732 119.800 0.019 0.000 2.482 116 Q HA 0.258 4.598 4.340 0.000 0.000 0.209 116 Q C 0.656 176.665 176.000 0.014 0.000 0.961 116 Q CA 0.301 56.113 55.803 0.014 0.000 0.945 116 Q CB -0.172 28.574 28.738 0.013 0.000 1.012 116 Q HN 0.199 nan 8.270 nan 0.000 0.515 117 A N -0.022 122.808 122.820 0.018 0.000 2.354 117 A HA 0.414 4.734 4.320 0.000 0.000 0.321 117 A C 0.321 177.914 177.584 0.016 0.000 1.125 117 A CA -0.671 51.376 52.037 0.016 0.000 0.799 117 A CB 1.159 20.169 19.000 0.017 0.000 1.293 117 A HN 0.091 nan 8.150 nan 0.000 0.452 118 K N 0.314 120.721 120.400 0.012 0.000 2.148 118 K HA 0.141 4.461 4.320 0.000 0.000 0.204 118 K C 0.690 177.298 176.600 0.013 0.000 1.050 118 K CA 1.455 57.749 56.287 0.012 0.000 0.942 118 K CB -0.001 32.503 32.500 0.008 0.000 0.724 118 K HN 0.991 nan 8.250 nan 0.000 0.446 119 G N -0.590 108.218 108.800 0.013 0.000 2.547 119 G HA2 0.419 4.379 3.960 0.000 0.000 0.291 119 G HA3 0.419 4.379 3.960 0.000 0.000 0.291 119 G C -1.655 173.252 174.900 0.012 0.000 1.471 119 G CA -0.384 44.724 45.100 0.013 0.000 0.798 119 G HN 0.178 nan 8.290 nan 0.000 0.504 120 V N -2.043 117.878 119.914 0.011 0.000 3.078 120 V HA 1.089 5.209 4.120 0.000 0.000 0.311 120 V C 0.333 176.427 176.094 -0.000 0.000 1.138 120 V CA 0.232 62.537 62.300 0.008 0.000 1.007 120 V CB 1.437 33.269 31.823 0.015 0.000 1.045 120 V HN 2.510 nan 8.190 nan 0.000 0.432 121 G N 0.417 109.213 108.800 -0.005 0.000 2.356 121 G HA2 0.668 4.628 3.960 0.000 0.000 0.281 121 G HA3 0.668 4.628 3.960 0.000 0.000 0.281 121 G C -1.106 173.783 174.900 -0.018 0.000 1.246 121 G CA 0.265 45.356 45.100 -0.015 0.000 0.889 121 G HN 2.141 nan 8.290 nan 0.000 0.486 122 V N -2.090 117.808 119.914 -0.027 0.000 2.962 122 V HA 0.897 5.017 4.120 0.000 0.000 0.313 122 V C -0.629 175.445 176.094 -0.032 0.000 1.099 122 V CA -1.158 61.124 62.300 -0.028 0.000 0.971 122 V CB 1.835 33.637 31.823 -0.035 0.000 1.028 122 V HN 0.857 nan 8.190 nan 0.000 0.430 123 I N 4.449 125.001 120.570 -0.029 0.000 2.447 123 I HA 0.630 4.801 4.170 0.000 0.000 0.287 123 I C -0.628 175.466 176.117 -0.038 0.000 1.023 123 I CA -0.550 60.731 61.300 -0.032 0.000 1.083 123 I CB 1.817 39.807 38.000 -0.017 0.000 1.245 123 I HN 0.822 nan 8.210 nan 0.000 0.434 124 I N 2.283 122.816 120.570 -0.062 0.000 2.730 124 I HA 0.659 4.829 4.170 0.000 0.000 0.298 124 I C -1.115 174.927 176.117 -0.125 0.000 1.089 124 I CA -0.571 60.684 61.300 -0.075 0.000 1.041 124 I CB 2.463 40.417 38.000 -0.077 0.000 1.235 124 I HN 0.484 nan 8.210 nan 0.000 0.423 125 E N 4.877 125.004 120.200 -0.121 0.000 2.222 125 E HA 0.624 4.974 4.350 0.000 0.000 0.267 125 E C -1.196 175.280 176.600 -0.207 0.000 0.884 125 E CA -1.087 55.172 56.400 -0.235 0.000 0.764 125 E CB 2.243 31.896 29.700 -0.079 0.000 1.169 125 E HN 0.444 nan 8.360 nan 0.000 0.413 126 R N 0.788 121.087 120.500 -0.335 0.000 2.808 126 R HA 0.852 5.192 4.340 0.000 0.000 0.272 126 R C -1.203 174.978 176.300 -0.199 0.000 0.995 126 R CA -1.042 54.941 56.100 -0.193 0.000 0.917 126 R CB 2.121 32.329 30.300 -0.153 0.000 1.217 126 R HN 0.609 nan 8.270 nan 0.000 0.471 127 A N 1.280 124.076 122.820 -0.039 0.000 2.606 127 A HA 0.665 4.985 4.320 0.000 0.000 0.293 127 A C -0.682 176.934 177.584 0.054 0.000 1.082 127 A CA -0.789 51.284 52.037 0.059 0.000 0.685 127 A CB 1.724 20.840 19.000 0.193 0.000 1.284 127 A HN 0.449 nan 8.150 nan 0.000 0.408 128 R N 0.000 120.544 120.500 0.073 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.132 56.100 0.053 0.000 0.921 128 R CB 0.000 30.331 30.300 0.052 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535