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 2rih_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRTSELLKRP PVSLPETATI REVATELAKN RVGLAVLTAR DNPKRPVAVV DATA SEQUENCE SERDILRAVA QRLDLDGPAM PIANSPITVL DTDPVHVAAE KMRRHNIRHV DATA SEQUENCE VVVNKNGELV GVLSIRDLCF ERAILLELAT A 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.120 176.117 0.005 0.000 1.063 2 I CA 0.000 61.309 61.300 0.016 0.000 1.566 2 I CB 0.000 38.010 38.000 0.017 0.000 1.214 3 R N 1.817 122.315 120.500 -0.004 0.000 2.536 3 R HA 0.491 4.834 4.340 0.006 0.000 0.279 3 R C 1.403 177.692 176.300 -0.020 0.000 1.001 3 R CA 0.079 56.169 56.100 -0.017 0.000 1.027 3 R CB 1.143 31.435 30.300 -0.013 0.000 1.096 3 R HN 0.774 nan 8.270 nan 0.000 0.502 4 T N -2.157 112.379 114.554 -0.031 0.000 2.759 4 T HA -0.226 4.128 4.350 0.006 0.000 0.269 4 T C 1.748 176.437 174.700 -0.018 0.000 1.042 4 T CA 1.654 63.737 62.100 -0.029 0.000 1.140 4 T CB -0.442 68.404 68.868 -0.037 0.000 0.864 4 T HN 0.577 nan 8.240 nan 0.000 0.455 5 S N 2.080 117.770 115.700 -0.016 0.000 2.400 5 S HA -0.182 4.291 4.470 0.006 0.000 0.232 5 S C 1.899 176.496 174.600 -0.006 0.000 1.025 5 S CA 1.293 59.487 58.200 -0.010 0.000 0.993 5 S CB -0.701 62.494 63.200 -0.009 0.000 0.808 5 S HN 0.737 nan 8.310 nan 0.000 0.478 6 E N 0.952 121.149 120.200 -0.005 0.000 2.338 6 E HA 0.071 4.425 4.350 0.006 0.000 0.197 6 E C 1.275 177.876 176.600 0.001 0.000 1.007 6 E CA 0.800 57.200 56.400 -0.000 0.000 0.849 6 E CB -0.242 29.459 29.700 0.001 0.000 0.774 6 E HN 0.600 nan 8.360 nan 0.000 0.506 7 L N 0.787 122.009 121.223 -0.002 0.000 2.728 7 L HA 0.230 4.574 4.340 0.006 0.000 0.238 7 L C 0.248 177.118 176.870 -0.001 0.000 1.143 7 L CA -0.299 54.540 54.840 -0.001 0.000 0.937 7 L CB 0.240 42.294 42.059 -0.009 0.000 1.225 7 L HN 0.007 nan 8.230 nan 0.000 0.507 8 L N 0.545 121.768 121.223 0.000 0.000 2.367 8 L HA 0.126 4.470 4.340 0.006 0.000 0.275 8 L C 1.015 177.889 176.870 0.007 0.000 1.129 8 L CA 0.204 55.046 54.840 0.003 0.000 0.839 8 L CB 1.252 43.311 42.059 0.000 0.000 1.133 8 L HN 0.120 nan 8.230 nan 0.000 0.453 9 K N 1.961 122.368 120.400 0.011 0.000 2.225 9 K HA 0.251 4.575 4.320 0.006 0.000 0.204 9 K C 0.300 176.908 176.600 0.012 0.000 1.047 9 K CA 0.114 56.410 56.287 0.014 0.000 0.970 9 K CB 0.477 32.989 32.500 0.020 0.000 0.939 9 K HN 0.396 nan 8.250 nan 0.000 0.472 10 R N 0.738 121.245 120.500 0.012 0.000 2.888 10 R HA 0.410 4.754 4.340 0.006 0.000 0.264 10 R C -2.711 173.592 176.300 0.006 0.000 1.045 10 R CA -2.283 53.823 56.100 0.009 0.000 0.962 10 R CB 0.071 30.377 30.300 0.010 0.000 1.210 10 R HN -0.036 nan 8.270 nan 0.000 0.479 11 P HA 0.144 nan 4.420 nan 0.000 0.267 11 P C -2.233 175.066 177.300 -0.002 0.000 1.200 11 P CA -0.721 62.379 63.100 -0.000 0.000 0.772 11 P CB -0.173 31.527 31.700 -0.002 0.000 0.855 12 P HA 0.035 nan 4.420 nan 0.000 0.272 12 P C -0.702 176.590 177.300 -0.014 0.000 1.223 12 P CA -0.072 63.023 63.100 -0.009 0.000 0.784 12 P CB 0.486 32.179 31.700 -0.012 0.000 0.923 13 V N 2.479 122.381 119.914 -0.021 0.000 2.415 13 V HA 0.196 4.320 4.120 0.006 0.000 0.267 13 V C 0.870 176.948 176.094 -0.027 0.000 1.042 13 V CA 0.462 62.748 62.300 -0.024 0.000 1.000 13 V CB -0.114 31.691 31.823 -0.030 0.000 1.015 13 V HN 0.791 nan 8.190 nan 0.000 0.478 14 S N 6.186 121.873 115.700 -0.021 0.000 2.548 14 S HA 0.915 5.389 4.470 0.006 0.000 0.286 14 S C -1.186 173.403 174.600 -0.018 0.000 1.098 14 S CA -0.852 57.335 58.200 -0.021 0.000 0.930 14 S CB 2.106 65.295 63.200 -0.018 0.000 1.070 14 S HN 0.312 nan 8.310 nan 0.000 0.480 15 L N 1.814 123.026 121.223 -0.019 0.000 2.393 15 L HA 0.699 5.043 4.340 0.006 0.000 0.260 15 L C -2.521 174.340 176.870 -0.015 0.000 1.002 15 L CA -2.010 52.821 54.840 -0.016 0.000 0.818 15 L CB 2.044 44.093 42.059 -0.016 0.000 1.369 15 L HN 0.486 nan 8.230 nan 0.000 0.412 16 P HA 0.037 nan 4.420 nan 0.000 0.269 16 P C 0.073 177.366 177.300 -0.012 0.000 1.215 16 P CA -0.257 62.837 63.100 -0.011 0.000 0.780 16 P CB 0.421 32.115 31.700 -0.009 0.000 0.898 17 E N 0.200 120.393 120.200 -0.011 0.000 2.331 17 E HA -0.168 4.186 4.350 0.006 0.000 0.199 17 E C 0.825 177.419 176.600 -0.010 0.000 1.008 17 E CA 1.483 57.876 56.400 -0.011 0.000 0.843 17 E CB -0.988 28.706 29.700 -0.010 0.000 0.761 17 E HN 0.489 nan 8.360 nan 0.000 0.507 18 T N -1.491 113.058 114.554 -0.009 0.000 3.129 18 T HA 0.388 4.742 4.350 0.006 0.000 0.251 18 T C 0.938 175.634 174.700 -0.008 0.000 1.117 18 T CA -0.003 62.092 62.100 -0.008 0.000 1.034 18 T CB 0.124 68.988 68.868 -0.006 0.000 0.968 18 T HN 0.350 nan 8.240 nan 0.000 0.526 19 A N 2.704 125.518 122.820 -0.009 0.000 2.555 19 A HA 0.452 4.776 4.320 0.006 0.000 0.233 19 A C 1.053 178.632 177.584 -0.009 0.000 1.060 19 A CA 0.046 52.077 52.037 -0.010 0.000 0.759 19 A CB -0.200 18.793 19.000 -0.012 0.000 0.995 19 A HN 0.648 nan 8.150 nan 0.000 0.506 20 T N -0.159 114.390 114.554 -0.008 0.000 2.847 20 T HA 0.471 4.825 4.350 0.006 0.000 0.279 20 T C 1.289 175.984 174.700 -0.009 0.000 0.984 20 T CA -0.153 61.942 62.100 -0.008 0.000 0.988 20 T CB 0.422 69.286 68.868 -0.006 0.000 1.040 20 T HN 0.383 nan 8.240 nan 0.000 0.528 21 I N 0.054 120.619 120.570 -0.008 0.000 2.226 21 I HA -0.107 4.066 4.170 0.006 0.000 0.245 21 I C 3.090 179.201 176.117 -0.009 0.000 1.100 21 I CA 1.329 62.624 61.300 -0.009 0.000 1.374 21 I CB -0.360 37.636 38.000 -0.007 0.000 1.057 21 I HN 0.701 nan 8.210 nan 0.000 0.413 22 R N 0.864 121.360 120.500 -0.007 0.000 2.115 22 R HA -0.143 4.201 4.340 0.006 0.000 0.226 22 R C 2.102 178.398 176.300 -0.007 0.000 1.100 22 R CA 1.143 57.239 56.100 -0.006 0.000 0.980 22 R CB 0.028 30.326 30.300 -0.005 0.000 0.875 22 R HN 0.392 nan 8.270 nan 0.000 0.445 23 E N -0.456 119.739 120.200 -0.008 0.000 2.051 23 E HA -0.178 4.176 4.350 0.006 0.000 0.192 23 E C 1.930 178.523 176.600 -0.012 0.000 0.991 23 E CA 1.581 57.975 56.400 -0.009 0.000 0.799 23 E CB 0.065 29.759 29.700 -0.009 0.000 0.748 23 E HN 0.117 nan 8.360 nan 0.000 0.449 24 V N 1.369 121.275 119.914 -0.014 0.000 2.295 24 V HA -0.304 3.820 4.120 0.006 0.000 0.246 24 V C 2.346 178.429 176.094 -0.019 0.000 1.049 24 V CA 1.910 64.198 62.300 -0.019 0.000 1.024 24 V CB -0.812 30.998 31.823 -0.023 0.000 0.648 24 V HN 0.345 nan 8.190 nan 0.000 0.447 25 A N -0.312 122.499 122.820 -0.015 0.000 1.908 25 A HA -0.266 4.058 4.320 0.006 0.000 0.218 25 A C 2.391 179.969 177.584 -0.010 0.000 1.181 25 A CA 2.696 54.726 52.037 -0.012 0.000 0.627 25 A CB -1.039 17.956 19.000 -0.008 0.000 0.818 25 A HN 0.526 nan 8.150 nan 0.000 0.445 26 T N -0.124 114.425 114.554 -0.008 0.000 2.708 26 T HA -0.107 4.247 4.350 0.006 0.000 0.266 26 T C 1.839 176.535 174.700 -0.007 0.000 1.037 26 T CA 1.496 63.592 62.100 -0.006 0.000 1.146 26 T CB -0.226 68.638 68.868 -0.005 0.000 0.865 26 T HN 0.487 nan 8.240 nan 0.000 0.435 27 E N 1.132 121.326 120.200 -0.010 0.000 2.072 27 E HA 0.028 4.382 4.350 0.006 0.000 0.191 27 E C 2.352 178.945 176.600 -0.012 0.000 0.985 27 E CA 0.615 57.008 56.400 -0.011 0.000 0.801 27 E CB -0.500 29.191 29.700 -0.014 0.000 0.750 27 E HN 0.452 nan 8.360 nan 0.000 0.452 28 L N 0.496 121.709 121.223 -0.017 0.000 2.046 28 L HA -0.151 4.193 4.340 0.006 0.000 0.208 28 L C 2.539 179.404 176.870 -0.007 0.000 1.077 28 L CA 1.163 55.992 54.840 -0.018 0.000 0.747 28 L CB -0.570 41.472 42.059 -0.028 0.000 0.896 28 L HN 0.068 nan 8.230 nan 0.000 0.432 29 A N 0.293 123.110 122.820 -0.005 0.000 1.883 29 A HA -0.283 4.041 4.320 0.006 0.000 0.217 29 A C 2.387 179.973 177.584 0.003 0.000 1.186 29 A CA 2.158 54.196 52.037 0.001 0.000 0.624 29 A CB -0.517 18.483 19.000 0.001 0.000 0.822 29 A HN 0.364 nan 8.150 nan 0.000 0.444 30 K N -0.356 120.044 120.400 0.001 0.000 2.032 30 K HA -0.165 4.159 4.320 0.006 0.000 0.209 30 K C 1.357 177.960 176.600 0.004 0.000 1.048 30 K CA 1.753 58.041 56.287 0.002 0.000 0.927 30 K CB -0.231 32.269 32.500 -0.001 0.000 0.712 30 K HN 0.501 nan 8.250 nan 0.000 0.441 31 N N 0.720 119.422 118.700 0.002 0.000 2.412 31 N HA 0.003 4.746 4.740 0.006 0.000 0.184 31 N C -0.551 174.966 175.510 0.011 0.000 1.101 31 N CA 0.269 53.322 53.050 0.005 0.000 0.881 31 N CB 0.290 38.777 38.487 0.001 0.000 0.969 31 N HN 0.187 nan 8.380 nan 0.000 0.459 32 R N 0.064 120.572 120.500 0.013 0.000 3.336 32 R HA -0.124 4.220 4.340 0.006 0.000 0.260 32 R C -0.348 175.970 176.300 0.030 0.000 1.032 32 R CA 0.383 56.496 56.100 0.021 0.000 0.693 32 R CB -2.529 27.785 30.300 0.024 0.000 1.134 32 R HN 0.150 nan 8.270 nan 0.000 0.433 33 V N -5.436 114.491 119.914 0.023 0.000 3.141 33 V HA 0.912 5.035 4.120 0.006 0.000 0.312 33 V C 0.865 176.963 176.094 0.008 0.000 1.157 33 V CA -0.015 62.305 62.300 0.034 0.000 1.041 33 V CB 2.197 34.035 31.823 0.024 0.000 1.071 33 V HN 0.068 nan 8.190 nan 0.000 0.441 34 G N -0.146 108.653 108.800 -0.001 0.000 3.192 34 G HA2 0.442 4.405 3.960 0.006 0.000 0.239 34 G HA3 0.442 4.405 3.960 0.006 0.000 0.239 34 G C -0.325 174.391 174.900 -0.307 0.000 1.084 34 G CA 0.297 45.352 45.100 -0.074 0.000 0.784 34 G HN 0.737 nan 8.290 nan 0.000 0.540 35 L N 1.134 122.100 121.223 -0.428 0.000 2.409 35 L HA 0.829 5.173 4.340 0.006 0.000 0.272 35 L C -0.546 176.204 176.870 -0.199 0.000 0.980 35 L CA -0.703 53.891 54.840 -0.410 0.000 0.826 35 L CB 2.107 43.760 42.059 -0.677 0.000 1.268 35 L HN 0.005 nan 8.230 nan 0.000 0.407 36 A N 4.509 127.249 122.820 -0.134 0.000 2.324 36 A HA 0.776 5.100 4.320 0.006 0.000 0.330 36 A C -1.059 176.484 177.584 -0.069 0.000 1.165 36 A CA -0.548 51.440 52.037 -0.082 0.000 0.813 36 A CB 1.498 20.463 19.000 -0.059 0.000 1.197 36 A HN 0.456 nan 8.150 nan 0.000 0.484 37 V N 3.483 123.366 119.914 -0.051 0.000 2.394 37 V HA 0.284 4.408 4.120 0.006 0.000 0.282 37 V C -0.045 176.030 176.094 -0.031 0.000 1.031 37 V CA -0.281 61.994 62.300 -0.040 0.000 0.881 37 V CB 1.126 32.928 31.823 -0.034 0.000 0.982 37 V HN 0.730 nan 8.190 nan 0.000 0.451 38 L N 5.374 126.580 121.223 -0.028 0.000 2.276 38 L HA 0.535 4.879 4.340 0.006 0.000 0.286 38 L C 0.605 177.464 176.870 -0.019 0.000 1.061 38 L CA -0.140 54.687 54.840 -0.022 0.000 0.807 38 L CB 1.612 43.659 42.059 -0.021 0.000 1.177 38 L HN 0.801 nan 8.230 nan 0.000 0.429 39 T N -0.135 114.409 114.554 -0.017 0.000 2.940 39 T HA 0.689 5.043 4.350 0.006 0.000 0.288 39 T C 0.082 174.775 174.700 -0.012 0.000 1.033 39 T CA -0.886 61.206 62.100 -0.014 0.000 1.033 39 T CB 1.906 70.765 68.868 -0.014 0.000 1.079 39 T HN 0.628 nan 8.240 nan 0.000 0.496 40 A N 2.010 124.824 122.820 -0.011 0.000 2.511 40 A HA 0.293 4.616 4.320 0.006 0.000 0.242 40 A C 1.781 179.360 177.584 -0.008 0.000 1.069 40 A CA -0.074 51.957 52.037 -0.009 0.000 0.763 40 A CB -0.134 18.861 19.000 -0.009 0.000 1.001 40 A HN 1.089 nan 8.150 nan 0.000 0.498 41 R N 1.694 122.190 120.500 -0.007 0.000 2.103 41 R HA -0.247 4.096 4.340 0.006 0.000 0.242 41 R C 0.956 177.252 176.300 -0.006 0.000 1.142 41 R CA 2.351 58.447 56.100 -0.007 0.000 0.960 41 R CB -0.714 29.583 30.300 -0.006 0.000 0.858 41 R HN 0.786 nan 8.270 nan 0.000 0.439 42 D N -0.721 119.675 120.400 -0.006 0.000 2.234 42 D HA -0.109 4.535 4.640 0.006 0.000 0.205 42 D C 0.143 176.440 176.300 -0.006 0.000 0.962 42 D CA 0.502 54.499 54.000 -0.005 0.000 0.855 42 D CB 0.036 40.833 40.800 -0.005 0.000 0.951 42 D HN 0.219 nan 8.370 nan 0.000 0.500 43 N N -0.550 118.146 118.700 -0.006 0.000 2.607 43 N HA 0.229 4.973 4.740 0.006 0.000 0.271 43 N C -2.437 173.068 175.510 -0.008 0.000 1.142 43 N CA -2.083 50.963 53.050 -0.007 0.000 0.810 43 N CB 1.786 40.269 38.487 -0.007 0.000 1.306 43 N HN -0.262 nan 8.380 nan 0.000 0.536 44 P HA -0.039 nan 4.420 nan 0.000 0.231 44 P C 0.531 177.825 177.300 -0.010 0.000 1.158 44 P CA 1.072 64.167 63.100 -0.009 0.000 0.763 44 P CB 0.380 32.075 31.700 -0.008 0.000 0.805 45 K N -1.148 119.247 120.400 -0.009 0.000 2.356 45 K HA 0.057 4.381 4.320 0.006 0.000 0.195 45 K C 1.028 177.621 176.600 -0.011 0.000 1.037 45 K CA 0.018 56.299 56.287 -0.010 0.000 1.014 45 K CB 0.254 32.749 32.500 -0.008 0.000 0.815 45 K HN 0.063 nan 8.250 nan 0.000 0.507 46 R N 2.464 122.957 120.500 -0.011 0.000 2.196 46 R HA 0.155 4.499 4.340 0.006 0.000 0.340 46 R C -2.695 173.597 176.300 -0.014 0.000 1.043 46 R CA -2.025 54.068 56.100 -0.012 0.000 0.883 46 R CB 0.795 31.088 30.300 -0.010 0.000 1.078 46 R HN -0.181 nan 8.270 nan 0.000 0.462 47 P HA -0.037 nan 4.420 nan 0.000 0.271 47 P C 0.197 177.486 177.300 -0.018 0.000 1.216 47 P CA -0.102 62.986 63.100 -0.019 0.000 0.771 47 P CB 1.226 32.912 31.700 -0.023 0.000 0.864 48 V N 0.216 120.119 119.914 -0.018 0.000 3.572 48 V HA 0.735 4.858 4.120 0.006 0.000 0.260 48 V C 0.355 176.438 176.094 -0.018 0.000 1.324 48 V CA 0.545 62.835 62.300 -0.016 0.000 1.068 48 V CB -0.312 31.503 31.823 -0.013 0.000 0.837 48 V HN 0.574 nan 8.190 nan 0.000 0.450 49 A N 0.238 123.046 122.820 -0.021 0.000 2.586 49 A HA 0.828 5.152 4.320 0.006 0.000 0.290 49 A C -1.081 176.486 177.584 -0.029 0.000 1.086 49 A CA 0.034 52.058 52.037 -0.023 0.000 0.665 49 A CB 1.713 20.702 19.000 -0.019 0.000 1.279 49 A HN 1.475 nan 8.150 nan 0.000 0.423 50 V N -1.753 118.142 119.914 -0.032 0.000 2.876 50 V HA 0.927 5.051 4.120 0.006 0.000 0.312 50 V C -0.980 175.090 176.094 -0.041 0.000 1.085 50 V CA -0.798 61.477 62.300 -0.043 0.000 0.945 50 V CB 1.466 33.259 31.823 -0.049 0.000 1.017 50 V HN 1.104 nan 8.190 nan 0.000 0.428 51 V N 3.556 123.438 119.914 -0.053 0.000 2.482 51 V HA 0.711 4.834 4.120 0.006 0.000 0.295 51 V C 0.296 176.346 176.094 -0.074 0.000 1.026 51 V CA 0.208 62.479 62.300 -0.049 0.000 0.856 51 V CB 1.538 33.339 31.823 -0.038 0.000 1.001 51 V HN 1.297 nan 8.190 nan 0.000 0.424 52 S N 2.412 118.071 115.700 -0.068 0.000 2.718 52 S HA 0.414 4.887 4.470 0.006 0.000 0.300 52 S C 1.038 175.610 174.600 -0.047 0.000 1.117 52 S CA -0.181 57.964 58.200 -0.091 0.000 1.002 52 S CB 1.533 64.683 63.200 -0.083 0.000 1.092 52 S HN 0.877 nan 8.310 nan 0.000 0.542 53 E N 0.757 120.933 120.200 -0.040 0.000 2.219 53 E HA -0.290 4.064 4.350 0.006 0.000 0.198 53 E C 1.889 178.490 176.600 0.003 0.000 0.998 53 E CA 1.133 57.527 56.400 -0.011 0.000 0.818 53 E CB -0.306 29.397 29.700 0.004 0.000 0.741 53 E HN 0.722 nan 8.360 nan 0.000 0.477 54 R N 1.045 121.551 120.500 0.011 0.000 2.092 54 R HA -0.129 4.214 4.340 0.006 0.000 0.231 54 R C 1.724 178.029 176.300 0.008 0.000 1.119 54 R CA 1.903 58.013 56.100 0.017 0.000 0.970 54 R CB 0.041 30.359 30.300 0.029 0.000 0.864 54 R HN 0.196 nan 8.270 nan 0.000 0.440 55 D N 0.236 120.636 120.400 0.000 0.000 2.144 55 D HA -0.132 4.512 4.640 0.006 0.000 0.200 55 D C 1.921 178.219 176.300 -0.003 0.000 0.978 55 D CA 1.249 55.247 54.000 -0.002 0.000 0.833 55 D CB -0.037 40.758 40.800 -0.009 0.000 0.961 55 D HN 0.335 nan 8.370 nan 0.000 0.470 56 I N 0.692 121.258 120.570 -0.006 0.000 2.286 56 I HA -0.235 3.939 4.170 0.006 0.000 0.248 56 I C 2.432 178.549 176.117 -0.000 0.000 1.115 56 I CA 0.373 61.670 61.300 -0.005 0.000 1.392 56 I CB -0.086 37.910 38.000 -0.008 0.000 1.065 56 I HN -0.035 nan 8.210 nan 0.000 0.418 57 L N 1.035 122.260 121.223 0.003 0.000 2.012 57 L HA -0.250 4.094 4.340 0.006 0.000 0.210 57 L C 2.690 179.563 176.870 0.005 0.000 1.073 57 L CA 1.878 56.721 54.840 0.006 0.000 0.748 57 L CB -0.547 41.518 42.059 0.010 0.000 0.891 57 L HN 0.102 nan 8.230 nan 0.000 0.431 58 R N -0.759 119.744 120.500 0.005 0.000 2.096 58 R HA -0.174 4.170 4.340 0.006 0.000 0.235 58 R C 2.165 178.467 176.300 0.003 0.000 1.127 58 R CA 1.341 57.444 56.100 0.005 0.000 0.968 58 R CB -0.396 29.907 30.300 0.005 0.000 0.861 58 R HN 0.533 nan 8.270 nan 0.000 0.440 59 A N 0.248 123.069 122.820 0.001 0.000 1.883 59 A HA -0.127 4.197 4.320 0.006 0.000 0.217 59 A C 2.257 179.842 177.584 0.001 0.000 1.186 59 A CA 1.722 53.759 52.037 0.000 0.000 0.624 59 A CB -0.635 18.364 19.000 -0.002 0.000 0.822 59 A HN 0.226 nan 8.150 nan 0.000 0.444 60 V N -0.106 119.809 119.914 0.001 0.000 2.261 60 V HA -0.273 3.850 4.120 0.006 0.000 0.246 60 V C 3.082 179.178 176.094 0.003 0.000 1.047 60 V CA 2.055 64.356 62.300 0.002 0.000 1.015 60 V CB -1.343 30.481 31.823 0.003 0.000 0.642 60 V HN 0.628 nan 8.190 nan 0.000 0.446 61 A N -0.908 121.914 122.820 0.003 0.000 1.948 61 A HA -0.299 4.025 4.320 0.006 0.000 0.220 61 A C 2.088 179.674 177.584 0.003 0.000 1.177 61 A CA 2.035 54.075 52.037 0.004 0.000 0.636 61 A CB -0.464 18.539 19.000 0.005 0.000 0.815 61 A HN 0.677 nan 8.150 nan 0.000 0.449 62 Q N -1.645 118.157 119.800 0.003 0.000 2.360 62 Q HA 0.142 4.485 4.340 0.006 0.000 0.202 62 Q C -0.330 175.671 176.000 0.002 0.000 0.915 62 Q CA -0.078 55.726 55.803 0.002 0.000 0.943 62 Q CB 0.256 28.995 28.738 0.002 0.000 1.064 62 Q HN 0.610 nan 8.270 nan 0.000 0.511 63 R N 0.305 120.805 120.500 0.001 0.000 3.525 63 R HA -0.179 4.164 4.340 0.006 0.000 0.276 63 R C -0.637 175.664 176.300 0.001 0.000 1.116 63 R CA 0.187 56.288 56.100 0.001 0.000 0.745 63 R CB -2.557 27.743 30.300 0.001 0.000 1.185 63 R HN 0.265 nan 8.270 nan 0.000 0.454 64 L N 0.488 121.712 121.223 0.000 0.000 2.464 64 L HA 0.119 4.463 4.340 0.006 0.000 0.264 64 L C 1.103 177.972 176.870 -0.001 0.000 1.199 64 L CA -0.332 54.508 54.840 -0.000 0.000 0.818 64 L CB 0.248 42.306 42.059 -0.001 0.000 1.102 64 L HN 0.004 nan 8.230 nan 0.000 0.473 65 D N 1.795 122.195 120.400 -0.001 0.000 2.346 65 D HA 0.022 4.665 4.640 0.006 0.000 0.267 65 D C 0.681 176.980 176.300 -0.002 0.000 1.320 65 D CA -0.149 53.850 54.000 -0.001 0.000 0.951 65 D CB 0.898 41.697 40.800 -0.001 0.000 1.079 65 D HN 0.232 nan 8.370 nan 0.000 0.509 66 L N 3.225 124.446 121.223 -0.002 0.000 2.456 66 L HA -0.024 4.320 4.340 0.006 0.000 0.224 66 L C 1.446 178.314 176.870 -0.003 0.000 1.148 66 L CA 1.073 55.911 54.840 -0.003 0.000 0.825 66 L CB -0.321 41.736 42.059 -0.002 0.000 0.937 66 L HN 0.423 nan 8.230 nan 0.000 0.450 67 D N -0.824 119.574 120.400 -0.003 0.000 2.340 67 D HA 0.137 4.781 4.640 0.006 0.000 0.217 67 D C 1.111 177.409 176.300 -0.003 0.000 1.081 67 D CA 0.223 54.221 54.000 -0.003 0.000 0.842 67 D CB 0.613 41.411 40.800 -0.003 0.000 0.934 67 D HN 0.251 nan 8.370 nan 0.000 0.511 68 G N 1.801 110.599 108.800 -0.003 0.000 2.557 68 G HA2 0.324 4.288 3.960 0.006 0.000 0.292 68 G HA3 0.324 4.288 3.960 0.006 0.000 0.292 68 G C -2.464 172.433 174.900 -0.005 0.000 1.237 68 G CA -0.941 44.157 45.100 -0.004 0.000 0.978 68 G HN -0.114 nan 8.290 nan 0.000 0.498 69 P HA 0.129 nan 4.420 nan 0.000 0.266 69 P C 0.394 177.690 177.300 -0.007 0.000 1.195 69 P CA 0.335 63.431 63.100 -0.006 0.000 0.768 69 P CB 1.368 33.065 31.700 -0.005 0.000 0.838 70 A N 2.991 125.806 122.820 -0.008 0.000 2.021 70 A HA -0.116 4.208 4.320 0.006 0.000 0.216 70 A C 2.073 179.651 177.584 -0.010 0.000 1.163 70 A CA 1.065 53.096 52.037 -0.010 0.000 0.676 70 A CB -0.990 18.002 19.000 -0.013 0.000 0.818 70 A HN 0.468 nan 8.150 nan 0.000 0.453 71 M N 0.848 120.442 119.600 -0.009 0.000 2.082 71 M HA -0.074 4.410 4.480 0.006 0.000 0.258 71 M C -1.076 175.220 176.300 -0.007 0.000 1.069 71 M CA 1.847 57.141 55.300 -0.009 0.000 1.102 71 M CB -1.302 31.293 32.600 -0.008 0.000 1.336 71 M HN 0.145 nan 8.290 nan 0.000 0.404 72 P HA -0.085 nan 4.420 nan 0.000 0.221 72 P C 1.309 178.607 177.300 -0.004 0.000 1.145 72 P CA 1.384 64.482 63.100 -0.004 0.000 0.795 72 P CB -0.643 31.055 31.700 -0.003 0.000 0.775 73 I N -5.727 114.840 120.570 -0.005 0.000 3.883 73 I HA 0.381 4.554 4.170 0.006 0.000 0.326 73 I C 0.782 176.895 176.117 -0.007 0.000 1.283 73 I CA -0.479 60.818 61.300 -0.005 0.000 1.161 73 I CB -0.221 37.775 38.000 -0.005 0.000 1.012 73 I HN -0.267 nan 8.210 nan 0.000 0.421 74 A N 1.735 124.549 122.820 -0.009 0.000 2.313 74 A HA 0.517 4.841 4.320 0.006 0.000 0.261 74 A C -0.251 177.327 177.584 -0.009 0.000 1.090 74 A CA -0.388 51.641 52.037 -0.012 0.000 0.807 74 A CB 0.234 19.226 19.000 -0.015 0.000 1.055 74 A HN 0.493 nan 8.150 nan 0.000 0.492 75 N N -0.302 118.391 118.700 -0.012 0.000 2.328 75 N HA 0.327 5.071 4.740 0.006 0.000 0.299 75 N C -0.749 174.753 175.510 -0.014 0.000 1.179 75 N CA -0.467 52.578 53.050 -0.008 0.000 0.793 75 N CB 1.822 40.307 38.487 -0.004 0.000 1.366 75 N HN 0.559 nan 8.380 nan 0.000 0.493 76 S N 0.894 116.587 115.700 -0.012 0.000 2.549 76 S HA 0.217 4.691 4.470 0.006 0.000 0.283 76 S C -2.356 172.222 174.600 -0.036 0.000 1.320 76 S CA -0.783 57.405 58.200 -0.020 0.000 1.058 76 S CB -0.104 63.088 63.200 -0.013 0.000 0.882 76 S HN 0.220 nan 8.310 nan 0.000 0.498 77 P HA 0.200 nan 4.420 nan 0.000 0.271 77 P C -0.828 176.423 177.300 -0.080 0.000 1.226 77 P CA -0.323 62.746 63.100 -0.052 0.000 0.765 77 P CB 0.167 31.842 31.700 -0.041 0.000 0.835 78 I N 3.795 124.298 120.570 -0.111 0.000 2.301 78 I HA 0.200 4.374 4.170 0.006 0.000 0.292 78 I C 1.004 177.051 176.117 -0.116 0.000 1.046 78 I CA -0.065 61.126 61.300 -0.182 0.000 1.282 78 I CB 0.199 38.013 38.000 -0.309 0.000 1.409 78 I HN 0.335 nan 8.210 nan 0.000 0.484 79 T N 4.238 118.734 114.554 -0.097 0.000 2.940 79 T HA 0.861 5.215 4.350 0.006 0.000 0.288 79 T C -0.143 174.524 174.700 -0.055 0.000 1.033 79 T CA -0.674 61.389 62.100 -0.062 0.000 1.033 79 T CB 2.312 71.153 68.868 -0.047 0.000 1.079 79 T HN 0.381 nan 8.240 nan 0.000 0.496 80 V N -0.261 119.627 119.914 -0.044 0.000 3.102 80 V HA 0.737 4.861 4.120 0.006 0.000 0.312 80 V C -0.530 175.542 176.094 -0.037 0.000 1.135 80 V CA -1.533 60.741 62.300 -0.043 0.000 1.022 80 V CB 1.324 33.117 31.823 -0.050 0.000 1.056 80 V HN 1.012 nan 8.190 nan 0.000 0.436 81 L N 2.073 123.273 121.223 -0.037 0.000 2.395 81 L HA 0.362 4.706 4.340 0.006 0.000 0.269 81 L C 1.471 178.322 176.870 -0.032 0.000 1.133 81 L CA -0.378 54.443 54.840 -0.031 0.000 0.812 81 L CB 0.927 42.968 42.059 -0.028 0.000 1.125 81 L HN 0.984 nan 8.230 nan 0.000 0.452 82 D N -0.740 119.646 120.400 -0.024 0.000 2.265 82 D HA -0.185 4.458 4.640 0.006 0.000 0.208 82 D C 1.425 177.712 176.300 -0.022 0.000 0.977 82 D CA 1.620 55.607 54.000 -0.021 0.000 0.871 82 D CB -0.427 40.364 40.800 -0.015 0.000 0.925 82 D HN 0.699 nan 8.370 nan 0.000 0.485 83 T N -3.490 111.050 114.554 -0.023 0.000 3.081 83 T HA 0.039 4.392 4.350 0.006 0.000 0.250 83 T C 0.405 175.085 174.700 -0.033 0.000 1.100 83 T CA -0.496 61.591 62.100 -0.022 0.000 1.038 83 T CB -0.024 68.834 68.868 -0.016 0.000 0.962 83 T HN -0.159 nan 8.240 nan 0.000 0.516 84 D N 4.089 124.460 120.400 -0.048 0.000 2.414 84 D HA 0.234 4.878 4.640 0.006 0.000 0.242 84 D C -2.258 173.984 176.300 -0.097 0.000 1.129 84 D CA -1.683 52.269 54.000 -0.080 0.000 0.885 84 D CB 1.023 41.765 40.800 -0.097 0.000 1.198 84 D HN 0.206 nan 8.370 nan 0.000 0.437 85 P HA -0.060 nan 4.420 nan 0.000 0.269 85 P C 1.248 178.435 177.300 -0.188 0.000 1.209 85 P CA -0.290 62.731 63.100 -0.131 0.000 0.776 85 P CB 0.679 32.314 31.700 -0.108 0.000 0.876 86 V N 0.703 120.571 119.914 -0.078 0.000 2.688 86 V HA -0.273 3.850 4.120 0.006 0.000 0.256 86 V C 2.215 178.282 176.094 -0.045 0.000 1.084 86 V CA 2.253 64.520 62.300 -0.054 0.000 1.103 86 V CB -2.376 29.440 31.823 -0.012 0.000 0.688 86 V HN 0.687 nan 8.190 nan 0.000 0.480 87 H N 0.004 119.070 119.070 -0.007 0.000 2.457 87 H HA 0.023 4.582 4.556 0.005 0.000 0.294 87 H C 1.835 177.162 175.328 -0.002 0.000 1.064 87 H CA 1.744 57.789 56.048 -0.005 0.000 1.330 87 H CB -1.009 28.751 29.762 -0.003 0.000 1.395 87 H HN 0.258 nan 8.280 nan 0.000 0.541 88 V N 0.986 120.621 119.914 -0.466 0.000 2.427 88 V HA -0.217 3.907 4.120 0.006 0.000 0.248 88 V C 2.802 178.844 176.094 -0.085 0.000 1.051 88 V CA 1.627 63.782 62.300 -0.243 0.000 1.048 88 V CB -1.122 30.531 31.823 -0.284 0.000 0.666 88 V HN 0.780 nan 8.190 nan 0.000 0.456 89 A N 0.016 122.785 122.820 -0.084 0.000 1.873 89 A HA -0.038 4.285 4.320 0.006 0.000 0.215 89 A C 2.457 180.030 177.584 -0.019 0.000 1.186 89 A CA 1.845 53.855 52.037 -0.045 0.000 0.616 89 A CB -0.849 18.120 19.000 -0.051 0.000 0.823 89 A HN 0.535 nan 8.150 nan 0.000 0.442 90 A N -0.245 122.569 122.820 -0.009 0.000 1.892 90 A HA -0.228 4.096 4.320 0.006 0.000 0.218 90 A C 1.983 179.583 177.584 0.026 0.000 1.188 90 A CA 2.351 54.391 52.037 0.005 0.000 0.631 90 A CB -0.581 18.431 19.000 0.021 0.000 0.822 90 A HN 0.519 nan 8.150 nan 0.000 0.447 91 E N 0.161 120.391 120.200 0.050 0.000 2.051 91 E HA -0.157 4.196 4.350 0.006 0.000 0.192 91 E C 2.026 178.669 176.600 0.072 0.000 0.991 91 E CA 1.658 58.095 56.400 0.062 0.000 0.799 91 E CB -0.181 29.573 29.700 0.090 0.000 0.748 91 E HN 0.556 nan 8.360 nan 0.000 0.449 92 K N -0.391 120.054 120.400 0.076 0.000 2.057 92 K HA -0.135 4.188 4.320 0.006 0.000 0.207 92 K C 2.287 178.973 176.600 0.143 0.000 1.049 92 K CA 1.572 57.942 56.287 0.137 0.000 0.931 92 K CB -0.234 32.298 32.500 0.054 0.000 0.714 92 K HN 0.289 nan 8.250 nan 0.000 0.440 93 M N -0.066 119.571 119.600 0.062 0.000 2.086 93 M HA -0.187 4.297 4.480 0.006 0.000 0.261 93 M C 2.426 178.758 176.300 0.054 0.000 1.067 93 M CA 1.534 56.861 55.300 0.044 0.000 1.116 93 M CB -0.279 32.316 32.600 -0.008 0.000 1.348 93 M HN 0.092 nan 8.290 nan 0.000 0.407 94 R N 0.068 120.592 120.500 0.039 0.000 2.075 94 R HA -0.113 4.231 4.340 0.006 0.000 0.232 94 R C 2.171 178.482 176.300 0.018 0.000 1.126 94 R CA 1.288 57.402 56.100 0.023 0.000 0.963 94 R CB 0.062 30.372 30.300 0.016 0.000 0.858 94 R HN 0.193 nan 8.270 nan 0.000 0.435 95 R N -0.486 120.028 120.500 0.023 0.000 2.153 95 R HA -0.018 4.326 4.340 0.006 0.000 0.218 95 R C 1.431 177.631 176.300 -0.167 0.000 1.072 95 R CA 1.043 57.106 56.100 -0.061 0.000 0.990 95 R CB -0.386 29.870 30.300 -0.072 0.000 0.889 95 R HN 0.494 nan 8.270 nan 0.000 0.452 96 H N 0.490 119.562 119.070 0.002 0.000 2.586 96 H HA 0.174 4.733 4.556 0.005 0.000 0.273 96 H C -0.145 175.186 175.328 0.005 0.000 0.997 96 H CA -0.221 55.830 56.048 0.004 0.000 1.177 96 H CB 0.402 30.167 29.762 0.005 0.000 1.471 96 H HN 0.080 nan 8.280 nan 0.000 0.538 97 N N 1.083 119.830 118.700 0.079 0.000 2.740 97 N HA -0.161 4.583 4.740 0.006 0.000 0.248 97 N C -0.030 175.515 175.510 0.058 0.000 1.062 97 N CA 1.044 54.123 53.050 0.048 0.000 0.704 97 N CB -1.909 36.595 38.487 0.029 0.000 0.968 97 N HN 0.591 nan 8.380 nan 0.000 0.547 98 I N -4.217 116.393 120.570 0.066 0.000 3.108 98 I HA 0.555 4.729 4.170 0.006 0.000 0.312 98 I C 0.684 176.813 176.117 0.019 0.000 1.095 98 I CA -1.123 60.214 61.300 0.060 0.000 1.000 98 I CB 1.967 40.012 38.000 0.075 0.000 1.229 98 I HN -0.184 nan 8.210 nan 0.000 0.454 99 R N -0.014 120.492 120.500 0.011 0.000 2.565 99 R HA 0.370 4.714 4.340 0.006 0.000 0.347 99 R C -0.983 175.077 176.300 -0.399 0.000 1.010 99 R CA -0.348 55.661 56.100 -0.153 0.000 1.126 99 R CB 0.345 30.546 30.300 -0.165 0.000 1.331 99 R HN 0.691 nan 8.270 nan 0.000 0.552 100 H N -1.037 118.016 119.070 -0.027 0.000 2.980 100 H HA 0.477 5.037 4.556 0.008 0.000 0.367 100 H C -1.075 174.229 175.328 -0.039 0.000 1.206 100 H CA -0.982 55.045 56.048 -0.034 0.000 1.126 100 H CB 2.262 32.006 29.762 -0.031 0.000 1.838 100 H HN -0.101 nan 8.280 nan 0.000 0.552 101 V N -0.754 119.210 119.914 0.083 0.000 2.925 101 V HA 0.598 4.721 4.120 0.006 0.000 0.311 101 V C -0.739 175.365 176.094 0.016 0.000 1.104 101 V CA -1.014 61.297 62.300 0.019 0.000 0.954 101 V CB 1.733 33.545 31.823 -0.019 0.000 1.022 101 V HN 0.521 nan 8.190 nan 0.000 0.427 102 V N 3.799 123.706 119.914 -0.011 0.000 2.455 102 V HA 0.327 4.451 4.120 0.006 0.000 0.273 102 V C 0.308 176.389 176.094 -0.021 0.000 1.045 102 V CA -0.215 62.076 62.300 -0.016 0.000 0.976 102 V CB 1.268 33.075 31.823 -0.027 0.000 0.993 102 V HN 0.746 nan 8.190 nan 0.000 0.475 103 V N 6.785 126.689 119.914 -0.015 0.000 2.432 103 V HA 0.503 4.627 4.120 0.006 0.000 0.275 103 V C 0.122 176.205 176.094 -0.018 0.000 1.043 103 V CA -0.251 62.038 62.300 -0.019 0.000 0.925 103 V CB 1.397 33.211 31.823 -0.015 0.000 0.985 103 V HN 0.760 nan 8.190 nan 0.000 0.466 104 V N 2.258 122.159 119.914 -0.021 0.000 3.074 104 V HA 0.794 4.917 4.120 0.006 0.000 0.314 104 V C -0.385 175.699 176.094 -0.017 0.000 1.117 104 V CA -1.036 61.253 62.300 -0.018 0.000 1.014 104 V CB 2.159 33.970 31.823 -0.019 0.000 1.057 104 V HN 0.848 nan 8.190 nan 0.000 0.438 105 N N 0.975 119.667 118.700 -0.014 0.000 2.448 105 N HA 0.309 5.053 4.740 0.006 0.000 0.274 105 N C 0.703 176.206 175.510 -0.012 0.000 1.239 105 N CA -0.350 52.692 53.050 -0.013 0.000 0.982 105 N CB 0.390 38.871 38.487 -0.010 0.000 1.199 105 N HN 0.877 nan 8.380 nan 0.000 0.576 106 K N -1.194 119.200 120.400 -0.011 0.000 2.281 106 K HA -0.096 4.228 4.320 0.006 0.000 0.203 106 K C 0.052 176.647 176.600 -0.008 0.000 1.046 106 K CA 1.341 57.622 56.287 -0.009 0.000 0.938 106 K CB -0.358 32.137 32.500 -0.008 0.000 0.737 106 K HN 0.335 nan 8.250 nan 0.000 0.458 107 N N 0.366 119.061 118.700 -0.008 0.000 2.270 107 N HA 0.077 4.821 4.740 0.006 0.000 0.198 107 N C 0.574 176.079 175.510 -0.009 0.000 1.117 107 N CA 0.791 53.836 53.050 -0.008 0.000 0.845 107 N CB 1.036 39.519 38.487 -0.007 0.000 0.980 107 N HN 0.542 nan 8.380 nan 0.000 0.486 108 G N 0.648 109.442 108.800 -0.010 0.000 2.148 108 G HA2 -0.292 3.672 3.960 0.006 0.000 0.254 108 G HA3 -0.292 3.672 3.960 0.006 0.000 0.254 108 G C -0.173 174.720 174.900 -0.012 0.000 0.981 108 G CA 0.020 45.113 45.100 -0.012 0.000 0.670 108 G HN 0.427 nan 8.290 nan 0.000 0.528 109 E N -0.535 119.658 120.200 -0.011 0.000 2.343 109 E HA 0.512 4.866 4.350 0.006 0.000 0.269 109 E C 0.365 176.958 176.600 -0.012 0.000 1.047 109 E CA -0.982 55.412 56.400 -0.011 0.000 0.874 109 E CB 1.442 31.136 29.700 -0.009 0.000 1.033 109 E HN 0.222 nan 8.360 nan 0.000 0.409 110 L N 3.611 124.826 121.223 -0.013 0.000 2.462 110 L HA -0.038 4.305 4.340 0.006 0.000 0.272 110 L C 0.145 177.008 176.870 -0.011 0.000 1.166 110 L CA 0.609 55.441 54.840 -0.013 0.000 0.880 110 L CB 0.817 42.867 42.059 -0.014 0.000 1.142 110 L HN 0.516 nan 8.230 nan 0.000 0.473 111 V N 4.306 124.213 119.914 -0.011 0.000 2.806 111 V HA 0.592 4.716 4.120 0.006 0.000 0.239 111 V C 0.998 177.088 176.094 -0.007 0.000 1.113 111 V CA 0.759 63.053 62.300 -0.009 0.000 1.137 111 V CB -0.119 31.698 31.823 -0.010 0.000 0.865 111 V HN 0.979 nan 8.190 nan 0.000 0.482 112 G N -0.796 107.999 108.800 -0.008 0.000 2.489 112 G HA2 0.517 4.480 3.960 0.006 0.000 0.305 112 G HA3 0.517 4.480 3.960 0.006 0.000 0.305 112 G C -2.180 172.719 174.900 -0.002 0.000 1.311 112 G CA -0.224 44.874 45.100 -0.004 0.000 0.813 112 G HN -0.044 nan 8.290 nan 0.000 0.480 113 V N 0.356 120.276 119.914 0.009 0.000 2.577 113 V HA 0.612 4.736 4.120 0.006 0.000 0.303 113 V C -0.823 175.298 176.094 0.045 0.000 1.042 113 V CA -0.629 61.687 62.300 0.027 0.000 0.872 113 V CB 1.492 33.329 31.823 0.024 0.000 0.998 113 V HN 0.757 nan 8.190 nan 0.000 0.423 114 L N 4.141 125.389 121.223 0.041 0.000 2.295 114 L HA 0.736 5.080 4.340 0.006 0.000 0.285 114 L C 0.263 177.137 176.870 0.007 0.000 1.035 114 L CA 0.710 55.558 54.840 0.013 0.000 0.806 114 L CB 1.875 43.924 42.059 -0.016 0.000 1.214 114 L HN 0.743 nan 8.230 nan 0.000 0.426 115 S N 3.609 119.276 115.700 -0.055 0.000 2.681 115 S HA 0.357 4.830 4.470 0.006 0.000 0.299 115 S C 1.193 175.642 174.600 -0.251 0.000 1.113 115 S CA -0.585 57.480 58.200 -0.226 0.000 1.013 115 S CB 0.901 63.995 63.200 -0.177 0.000 1.076 115 S HN 0.761 nan 8.310 nan 0.000 0.534 116 I N 2.579 122.948 120.570 -0.335 0.000 2.454 116 I HA -0.133 4.041 4.170 0.006 0.000 0.254 116 I C 2.449 178.347 176.117 -0.364 0.000 1.156 116 I CA 1.216 62.349 61.300 -0.279 0.000 1.433 116 I CB -0.078 37.773 38.000 -0.248 0.000 1.082 116 I HN 0.727 nan 8.210 nan 0.000 0.432 117 R N 0.568 120.824 120.500 -0.407 0.000 2.105 117 R HA -0.191 4.153 4.340 0.006 0.000 0.239 117 R C 1.776 177.763 176.300 -0.523 0.000 1.135 117 R CA 1.902 57.628 56.100 -0.623 0.000 0.967 117 R CB -0.329 29.782 30.300 -0.315 0.000 0.861 117 R HN 0.479 nan 8.270 nan 0.000 0.442 118 D N 0.185 120.429 120.400 -0.260 0.000 2.219 118 D HA -0.108 4.536 4.640 0.006 0.000 0.205 118 D C 1.766 177.991 176.300 -0.126 0.000 0.970 118 D CA 1.040 54.957 54.000 -0.137 0.000 0.851 118 D CB 0.157 40.910 40.800 -0.079 0.000 0.943 118 D HN 0.274 nan 8.370 nan 0.000 0.488 119 L N -0.335 120.787 121.223 -0.168 0.000 2.408 119 L HA 0.064 4.408 4.340 0.006 0.000 0.215 119 L C 1.775 178.582 176.870 -0.105 0.000 1.081 119 L CA 0.322 55.097 54.840 -0.108 0.000 0.840 119 L CB 0.420 42.421 42.059 -0.096 0.000 1.002 119 L HN 0.013 nan 8.230 nan 0.000 0.468 120 C N -1.084 118.089 119.300 -0.212 0.000 3.038 120 C HA 0.205 4.669 4.460 0.006 0.000 0.279 120 C C 2.014 177.021 174.990 0.027 0.000 1.276 120 C CA -0.520 58.414 59.018 -0.140 0.000 1.697 120 C CB -0.596 27.024 27.740 -0.200 0.000 2.032 120 C HN 0.344 nan 8.230 nan 0.000 0.636 121 F N 1.219 121.165 119.950 -0.006 0.000 2.315 121 F HA 0.212 4.739 4.527 0.001 0.000 0.284 121 F C 1.361 177.160 175.800 -0.002 0.000 1.049 121 F CA 0.071 58.068 58.000 -0.004 0.000 1.323 121 F CB -0.754 38.244 39.000 -0.004 0.000 1.113 121 F HN 0.142 nan 8.300 nan 0.000 0.544 122 E N 0.825 121.141 120.200 0.194 0.000 2.316 122 E HA 0.077 4.431 4.350 0.006 0.000 0.275 122 E C 1.033 177.677 176.600 0.072 0.000 1.029 122 E CA -0.243 56.221 56.400 0.108 0.000 0.871 122 E CB 1.078 30.826 29.700 0.080 0.000 1.022 122 E HN -0.003 nan 8.360 nan 0.000 0.418 123 R N 3.130 123.663 120.500 0.055 0.000 2.083 123 R HA -0.205 4.139 4.340 0.006 0.000 0.237 123 R C 2.050 178.369 176.300 0.032 0.000 1.137 123 R CA 2.032 58.156 56.100 0.040 0.000 0.951 123 R CB -0.468 29.849 30.300 0.029 0.000 0.851 123 R HN 0.688 nan 8.270 nan 0.000 0.434 124 A N 0.366 123.203 122.820 0.029 0.000 1.948 124 A HA -0.184 4.140 4.320 0.006 0.000 0.220 124 A C 2.127 179.727 177.584 0.026 0.000 1.177 124 A CA 1.655 53.706 52.037 0.024 0.000 0.636 124 A CB -0.650 18.364 19.000 0.023 0.000 0.815 124 A HN 0.306 nan 8.150 nan 0.000 0.449 125 I N -0.724 119.864 120.570 0.030 0.000 2.277 125 I HA -0.188 3.986 4.170 0.006 0.000 0.243 125 I C 2.328 178.461 176.117 0.026 0.000 1.094 125 I CA 0.817 62.133 61.300 0.027 0.000 1.393 125 I CB -0.450 37.564 38.000 0.023 0.000 1.078 125 I HN 0.259 nan 8.210 nan 0.000 0.417 126 L N 0.270 121.511 121.223 0.029 0.000 2.043 126 L HA -0.261 4.083 4.340 0.006 0.000 0.212 126 L C 2.665 179.548 176.870 0.021 0.000 1.075 126 L CA 1.196 56.052 54.840 0.027 0.000 0.752 126 L CB -0.604 41.475 42.059 0.034 0.000 0.891 126 L HN 0.288 nan 8.230 nan 0.000 0.432 127 L N 0.072 121.308 121.223 0.021 0.000 2.017 127 L HA -0.240 4.104 4.340 0.006 0.000 0.208 127 L C 2.502 179.380 176.870 0.013 0.000 1.073 127 L CA 1.827 56.676 54.840 0.014 0.000 0.745 127 L CB -0.479 41.588 42.059 0.014 0.000 0.894 127 L HN 0.230 nan 8.230 nan 0.000 0.432 128 E N -0.895 119.317 120.200 0.020 0.000 2.106 128 E HA -0.199 4.155 4.350 0.006 0.000 0.192 128 E C 2.252 178.871 176.600 0.031 0.000 0.984 128 E CA 1.034 57.450 56.400 0.026 0.000 0.806 128 E CB -0.111 29.613 29.700 0.040 0.000 0.750 128 E HN 0.535 nan 8.360 nan 0.000 0.458 129 L N 0.065 121.309 121.223 0.035 0.000 2.083 129 L HA -0.143 4.201 4.340 0.006 0.000 0.209 129 L C 2.551 179.426 176.870 0.008 0.000 1.083 129 L CA 0.993 55.855 54.840 0.037 0.000 0.752 129 L CB -0.430 41.647 42.059 0.031 0.000 0.899 129 L HN 0.191 nan 8.230 nan 0.000 0.433 130 A N -0.465 122.356 122.820 0.002 0.000 1.968 130 A HA -0.118 4.206 4.320 0.006 0.000 0.217 130 A C 2.326 179.897 177.584 -0.022 0.000 1.169 130 A CA 1.829 53.861 52.037 -0.007 0.000 0.638 130 A CB -0.620 18.379 19.000 -0.001 0.000 0.812 130 A HN 0.366 nan 8.150 nan 0.000 0.446 131 T N 0.695 115.232 114.554 -0.028 0.000 2.857 131 T HA 0.254 4.607 4.350 0.006 0.000 0.266 131 T C 1.410 176.061 174.700 -0.081 0.000 1.048 131 T CA 0.667 62.742 62.100 -0.042 0.000 1.139 131 T CB -0.533 68.316 68.868 -0.033 0.000 0.874 131 T HN 0.632 nan 8.240 nan 0.000 0.455 132 A N 0.000 122.743 122.820 -0.128 0.000 2.254 132 A HA 0.000 4.324 4.320 0.006 0.000 0.244 132 A CA 0.000 51.885 52.037 -0.254 0.000 0.836 132 A CB 0.000 18.740 19.000 -0.434 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486