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 2h4u_1_A DATA FIRST_RESID 19 DATA SEQUENCE RNFERVLGKI TLVSAAPGKV ICEMKVEEEH TNAIGTLHGG LTATLVDNIS DATA SEQUENCE TMALLCTERG APGVSVDMNI TYMSPAKLGE DIVITAHVLK QGKTLAFTSV DATA SEQUENCE DLTNKATGKL IAQGRHTKHL G 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.312 176.300 0.020 0.000 0.893 19 R CA 0.000 56.103 56.100 0.005 0.000 0.921 19 R CB 0.000 30.305 30.300 0.009 0.000 0.687 20 N N 1.193 119.913 118.700 0.032 0.000 2.374 20 N HA 0.031 4.772 4.740 0.001 0.000 0.284 20 N C 0.942 176.507 175.510 0.092 0.000 1.280 20 N CA -0.140 52.953 53.050 0.072 0.000 0.963 20 N CB -0.274 38.257 38.487 0.073 0.000 1.141 20 N HN 0.103 nan 8.380 nan 0.000 0.565 21 F N -0.393 119.557 119.950 0.001 0.000 2.365 21 F HA -0.003 4.527 4.527 0.006 0.000 0.300 21 F C 1.660 177.462 175.800 0.002 0.000 1.090 21 F CA 1.065 59.065 58.000 -0.001 0.000 1.408 21 F CB 0.085 39.084 39.000 -0.002 0.000 1.060 21 F HN 0.560 nan 8.300 nan 0.000 0.534 22 E N 0.097 120.310 120.200 0.021 0.000 2.478 22 E HA -0.167 4.184 4.350 0.001 0.000 0.198 22 E C 1.996 178.532 176.600 -0.106 0.000 1.046 22 E CA 0.476 56.849 56.400 -0.047 0.000 0.870 22 E CB -0.139 29.573 29.700 0.019 0.000 0.818 22 E HN 0.504 nan 8.360 nan 0.000 0.527 23 R N 0.462 120.891 120.500 -0.118 0.000 2.174 23 R HA -0.199 4.142 4.340 0.001 0.000 0.253 23 R C 2.016 178.230 176.300 -0.144 0.000 1.165 23 R CA 1.776 57.809 56.100 -0.111 0.000 0.984 23 R CB -1.298 28.942 30.300 -0.100 0.000 0.873 23 R HN 0.278 nan 8.270 nan 0.000 0.456 24 V N -0.985 118.769 119.914 -0.266 0.000 2.913 24 V HA -0.009 4.112 4.120 0.001 0.000 0.260 24 V C 1.744 177.788 176.094 -0.084 0.000 1.098 24 V CA 1.245 63.407 62.300 -0.230 0.000 1.121 24 V CB -0.487 31.063 31.823 -0.456 0.000 0.714 24 V HN 0.291 nan 8.190 nan 0.000 0.487 25 L N 0.957 122.128 121.223 -0.087 0.000 2.628 25 L HA 0.394 4.735 4.340 0.001 0.000 0.229 25 L C 2.508 179.367 176.870 -0.017 0.000 1.137 25 L CA 0.517 55.328 54.840 -0.048 0.000 0.909 25 L CB -0.614 41.419 42.059 -0.044 0.000 1.137 25 L HN 0.399 nan 8.230 nan 0.000 0.470 26 G N 0.723 109.521 108.800 -0.004 0.000 2.507 26 G HA2 -0.244 3.717 3.960 0.001 0.000 0.221 26 G HA3 -0.244 3.717 3.960 0.001 0.000 0.221 26 G C 1.590 176.503 174.900 0.023 0.000 1.119 26 G CA 0.649 45.752 45.100 0.005 0.000 0.751 26 G HN 0.259 nan 8.290 nan 0.000 0.574 27 K N 0.351 120.787 120.400 0.060 0.000 2.374 27 K HA 0.193 4.514 4.320 0.001 0.000 0.196 27 K C 1.035 177.643 176.600 0.014 0.000 1.023 27 K CA -0.335 55.992 56.287 0.066 0.000 1.103 27 K CB 0.284 32.891 32.500 0.178 0.000 0.848 27 K HN 0.620 nan 8.250 nan 0.000 0.528 28 I N 0.720 121.277 120.570 -0.022 0.000 2.471 28 I HA 0.090 4.260 4.170 0.001 0.000 0.286 28 I C 0.040 176.144 176.117 -0.022 0.000 1.079 28 I CA -0.354 60.921 61.300 -0.042 0.000 1.398 28 I CB 0.728 38.693 38.000 -0.058 0.000 1.403 28 I HN -0.131 nan 8.210 nan 0.000 0.530 29 T N 5.115 119.657 114.554 -0.020 0.000 2.767 29 T HA 0.445 4.796 4.350 0.001 0.000 0.288 29 T C -0.318 174.372 174.700 -0.016 0.000 0.963 29 T CA -0.835 61.257 62.100 -0.013 0.000 1.019 29 T CB 1.543 70.406 68.868 -0.008 0.000 0.923 29 T HN 0.615 nan 8.240 nan 0.000 0.468 30 L N 5.109 126.324 121.223 -0.014 0.000 2.369 30 L HA 0.328 4.669 4.340 0.001 0.000 0.279 30 L C 0.798 177.660 176.870 -0.014 0.000 1.108 30 L CA 0.194 55.025 54.840 -0.015 0.000 0.852 30 L CB 0.332 42.384 42.059 -0.012 0.000 1.169 30 L HN 0.687 nan 8.230 nan 0.000 0.452 31 V N 2.916 122.820 119.914 -0.016 0.000 2.492 31 V HA 0.210 4.330 4.120 0.001 0.000 0.241 31 V C 0.693 176.779 176.094 -0.013 0.000 1.041 31 V CA 1.159 63.450 62.300 -0.014 0.000 1.057 31 V CB -0.141 31.672 31.823 -0.015 0.000 0.711 31 V HN 0.949 nan 8.190 nan 0.000 0.468 32 S N -0.938 114.751 115.700 -0.018 0.000 2.542 32 S HA 0.780 5.251 4.470 0.001 0.000 0.276 32 S C -0.930 173.658 174.600 -0.020 0.000 1.148 32 S CA -0.146 58.044 58.200 -0.016 0.000 0.886 32 S CB 1.789 64.981 63.200 -0.014 0.000 1.109 32 S HN 0.657 nan 8.310 nan 0.000 0.458 33 A N 1.311 124.122 122.820 -0.015 0.000 2.331 33 A HA 1.007 5.328 4.320 0.001 0.000 0.320 33 A C -0.001 177.577 177.584 -0.009 0.000 1.138 33 A CA -0.371 51.657 52.037 -0.015 0.000 0.790 33 A CB 0.975 19.968 19.000 -0.011 0.000 1.206 33 A HN 2.060 nan 8.150 nan 0.000 0.470 34 A N 2.925 125.740 122.820 -0.009 0.000 2.566 34 A HA 0.907 5.228 4.320 0.001 0.000 0.292 34 A C -3.126 174.461 177.584 0.005 0.000 1.112 34 A CA -1.781 50.255 52.037 -0.001 0.000 0.707 34 A CB 0.875 19.877 19.000 0.002 0.000 1.302 34 A HN 0.520 nan 8.150 nan 0.000 0.409 35 P HA 0.256 nan 4.420 nan 0.000 0.260 35 P C 1.026 178.342 177.300 0.027 0.000 1.185 35 P CA 2.257 65.366 63.100 0.016 0.000 0.763 35 P CB 0.367 32.077 31.700 0.016 0.000 0.776 36 G N 1.953 110.771 108.800 0.030 0.000 2.189 36 G HA2 -0.290 3.670 3.960 0.001 0.000 0.267 36 G HA3 -0.290 3.670 3.960 0.001 0.000 0.267 36 G C 0.112 175.044 174.900 0.054 0.000 0.975 36 G CA 0.541 45.672 45.100 0.052 0.000 0.644 36 G HN 0.741 nan 8.290 nan 0.000 0.537 37 K N -0.483 119.923 120.400 0.009 0.000 2.550 37 K HA 0.590 4.911 4.320 0.001 0.000 0.252 37 K C -1.388 175.169 176.600 -0.073 0.000 0.943 37 K CA -0.705 55.545 56.287 -0.062 0.000 0.806 37 K CB 2.210 34.681 32.500 -0.048 0.000 1.289 37 K HN 0.183 nan 8.250 nan 0.000 0.435 38 V N 5.442 125.290 119.914 -0.109 0.000 2.656 38 V HA 0.533 4.654 4.120 0.001 0.000 0.307 38 V C -0.499 175.536 176.094 -0.099 0.000 1.051 38 V CA -0.786 61.468 62.300 -0.076 0.000 0.893 38 V CB 1.840 33.634 31.823 -0.048 0.000 0.999 38 V HN 0.673 nan 8.190 nan 0.000 0.426 39 I N 3.758 124.286 120.570 -0.069 0.000 2.382 39 I HA 0.485 4.656 4.170 0.001 0.000 0.286 39 I C -0.355 175.737 176.117 -0.041 0.000 1.002 39 I CA -0.126 61.137 61.300 -0.062 0.000 1.135 39 I CB 1.551 39.521 38.000 -0.050 0.000 1.288 39 I HN 0.550 nan 8.210 nan 0.000 0.448 40 C N 4.527 123.803 119.300 -0.039 0.000 2.407 40 C HA 0.616 5.077 4.460 0.001 0.000 0.366 40 C C 0.212 175.184 174.990 -0.030 0.000 1.213 40 C CA -0.448 58.551 59.018 -0.032 0.000 2.011 40 C CB 1.716 29.437 27.740 -0.033 0.000 2.306 40 C HN 0.704 nan 8.230 nan 0.000 0.527 41 E N 0.471 120.655 120.200 -0.028 0.000 2.416 41 E HA 0.752 5.102 4.350 0.001 0.000 0.273 41 E C -1.063 175.516 176.600 -0.035 0.000 0.935 41 E CA -0.531 55.853 56.400 -0.026 0.000 0.784 41 E CB 2.203 31.894 29.700 -0.016 0.000 1.301 41 E HN 0.745 nan 8.360 nan 0.000 0.454 42 M N -0.330 119.249 119.600 -0.036 0.000 2.643 42 M HA 0.501 4.982 4.480 0.001 0.000 0.276 42 M C -2.120 174.168 176.300 -0.019 0.000 1.200 42 M CA -0.903 54.368 55.300 -0.047 0.000 0.863 42 M CB 2.307 34.834 32.600 -0.122 0.000 1.711 42 M HN 0.280 nan 8.290 nan 0.000 0.492 43 K N 2.257 122.664 120.400 0.012 0.000 2.265 43 K HA 0.553 4.873 4.320 0.001 0.000 0.267 43 K C -0.813 175.851 176.600 0.107 0.000 0.994 43 K CA -0.803 55.512 56.287 0.047 0.000 0.860 43 K CB 1.773 34.306 32.500 0.054 0.000 1.099 43 K HN 0.671 nan 8.250 nan 0.000 0.448 44 V N 3.801 123.776 119.914 0.101 0.000 2.439 44 V HA 0.230 4.351 4.120 0.001 0.000 0.271 44 V C -0.318 175.894 176.094 0.197 0.000 1.040 44 V CA -0.047 62.373 62.300 0.201 0.000 1.002 44 V CB 0.604 32.498 31.823 0.119 0.000 1.000 44 V HN 0.728 nan 8.190 nan 0.000 0.477 45 E N 3.492 123.852 120.200 0.267 0.000 2.254 45 E HA 0.239 4.589 4.350 0.001 0.000 0.261 45 E C 0.722 177.287 176.600 -0.057 0.000 1.051 45 E CA -0.462 55.943 56.400 0.009 0.000 0.902 45 E CB 1.411 31.033 29.700 -0.130 0.000 1.168 45 E HN 0.863 nan 8.360 nan 0.000 0.423 46 E N 1.208 121.367 120.200 -0.069 0.000 2.114 46 E HA -0.280 4.071 4.350 0.001 0.000 0.199 46 E C 1.558 178.103 176.600 -0.092 0.000 1.008 46 E CA 2.023 58.390 56.400 -0.055 0.000 0.810 46 E CB 0.057 29.728 29.700 -0.048 0.000 0.739 46 E HN 0.597 nan 8.360 nan 0.000 0.456 47 E N -0.866 119.210 120.200 -0.208 0.000 2.331 47 E HA -0.227 4.123 4.350 0.001 0.000 0.199 47 E C 1.194 177.670 176.600 -0.207 0.000 1.008 47 E CA 1.628 57.879 56.400 -0.249 0.000 0.843 47 E CB -0.375 29.114 29.700 -0.352 0.000 0.761 47 E HN 0.584 nan 8.360 nan 0.000 0.507 48 H N 0.422 119.489 119.070 -0.005 0.000 2.575 48 H HA 0.120 4.673 4.556 -0.004 0.000 0.267 48 H C 0.579 175.938 175.328 0.052 0.000 0.966 48 H CA 0.444 56.498 56.048 0.009 0.000 1.165 48 H CB 0.644 30.413 29.762 0.011 0.000 1.433 48 H HN 0.225 nan 8.280 nan 0.000 0.544 49 T N -0.615 114.018 114.554 0.133 0.000 2.897 49 T HA 0.239 4.589 4.350 0.001 0.000 0.278 49 T C 0.571 175.368 174.700 0.162 0.000 0.981 49 T CA -1.058 61.119 62.100 0.129 0.000 0.973 49 T CB 1.885 70.798 68.868 0.074 0.000 1.092 49 T HN 0.275 nan 8.240 nan 0.000 0.543 50 N N 0.124 118.906 118.700 0.136 0.000 2.514 50 N HA 0.506 5.247 4.740 0.001 0.000 0.299 50 N C 1.417 176.967 175.510 0.066 0.000 1.292 50 N CA -0.404 52.728 53.050 0.137 0.000 0.963 50 N CB -0.338 38.134 38.487 -0.025 0.000 1.124 50 N HN 0.729 nan 8.380 nan 0.000 0.580 51 A N -0.748 122.097 122.820 0.041 0.000 2.067 51 A HA 0.061 4.382 4.320 0.001 0.000 0.219 51 A C 1.694 179.282 177.584 0.006 0.000 1.158 51 A CA 0.859 52.909 52.037 0.022 0.000 0.661 51 A CB -0.978 18.030 19.000 0.014 0.000 0.801 51 A HN 0.609 nan 8.150 nan 0.000 0.452 52 I N -0.982 119.586 120.570 -0.004 0.000 3.883 52 I HA 0.190 4.360 4.170 0.001 0.000 0.326 52 I C 1.377 177.493 176.117 -0.001 0.000 1.283 52 I CA 0.723 62.017 61.300 -0.009 0.000 1.161 52 I CB 0.143 38.128 38.000 -0.025 0.000 1.012 52 I HN 0.382 nan 8.210 nan 0.000 0.421 53 G N 2.412 111.218 108.800 0.010 0.000 2.246 53 G HA2 -0.245 3.716 3.960 0.001 0.000 0.273 53 G HA3 -0.245 3.716 3.960 0.001 0.000 0.273 53 G C 0.251 175.163 174.900 0.020 0.000 1.055 53 G CA 0.503 45.614 45.100 0.017 0.000 0.851 53 G HN 0.464 nan 8.290 nan 0.000 0.500 54 T N -2.812 111.753 114.554 0.019 0.000 2.901 54 T HA 0.689 5.039 4.350 0.001 0.000 0.293 54 T C 0.385 175.111 174.700 0.043 0.000 1.084 54 T CA -0.943 61.171 62.100 0.022 0.000 1.008 54 T CB 2.104 70.972 68.868 -0.000 0.000 1.170 54 T HN 0.827 nan 8.240 nan 0.000 0.509 55 L N 3.243 124.500 121.223 0.057 0.000 2.660 55 L HA 0.022 4.363 4.340 0.001 0.000 0.272 55 L C 0.726 177.650 176.870 0.090 0.000 1.194 55 L CA 0.020 54.916 54.840 0.092 0.000 0.945 55 L CB -0.007 42.101 42.059 0.081 0.000 1.212 55 L HN 0.829 nan 8.230 nan 0.000 0.490 56 H N 4.423 123.517 119.070 0.041 0.000 2.964 56 H HA -0.036 4.520 4.556 0.001 0.000 0.328 56 H C 1.075 176.419 175.328 0.027 0.000 1.030 56 H CA 0.881 56.941 56.048 0.020 0.000 1.445 56 H CB 1.543 31.331 29.762 0.044 0.000 1.449 56 H HN 0.848 nan 8.280 nan 0.000 0.581 57 G N 3.414 112.124 108.800 -0.151 0.000 2.450 57 G HA2 -0.259 3.701 3.960 0.001 0.000 0.220 57 G HA3 -0.259 3.701 3.960 0.001 0.000 0.220 57 G C 1.632 176.703 174.900 0.286 0.000 1.130 57 G CA 0.584 45.666 45.100 -0.030 0.000 0.760 57 G HN 0.703 nan 8.290 nan 0.000 0.557 58 G N 0.364 109.481 108.800 0.528 0.000 2.448 58 G HA2 -0.011 3.950 3.960 0.001 0.000 0.218 58 G HA3 -0.011 3.950 3.960 0.001 0.000 0.218 58 G C 1.642 176.700 174.900 0.263 0.000 1.135 58 G CA 0.849 46.169 45.100 0.367 0.000 0.784 58 G HN 0.388 nan 8.290 nan 0.000 0.543 59 L N 1.073 122.455 121.223 0.265 0.000 2.072 59 L HA 0.082 4.423 4.340 0.001 0.000 0.205 59 L C 2.819 179.768 176.870 0.133 0.000 1.079 59 L CA 2.270 57.205 54.840 0.158 0.000 0.752 59 L CB -1.061 41.072 42.059 0.124 0.000 0.906 59 L HN 0.142 nan 8.230 nan 0.000 0.436 60 T N 0.333 114.990 114.554 0.172 0.000 2.635 60 T HA -0.253 4.098 4.350 0.001 0.000 0.267 60 T C 1.930 176.688 174.700 0.097 0.000 1.040 60 T CA 1.748 63.934 62.100 0.143 0.000 1.156 60 T CB -0.732 68.287 68.868 0.250 0.000 0.863 60 T HN 0.531 nan 8.240 nan 0.000 0.430 61 A N 1.339 124.240 122.820 0.135 0.000 1.948 61 A HA -0.180 4.141 4.320 0.001 0.000 0.220 61 A C 2.560 180.159 177.584 0.025 0.000 1.177 61 A CA 2.300 54.373 52.037 0.060 0.000 0.636 61 A CB -1.323 17.733 19.000 0.093 0.000 0.815 61 A HN 0.537 nan 8.150 nan 0.000 0.449 62 T N 0.348 114.953 114.554 0.085 0.000 2.746 62 T HA -0.069 4.282 4.350 0.001 0.000 0.267 62 T C 1.818 176.544 174.700 0.044 0.000 1.039 62 T CA 1.345 63.507 62.100 0.102 0.000 1.142 62 T CB -0.370 68.622 68.868 0.208 0.000 0.866 62 T HN 0.367 nan 8.240 nan 0.000 0.444 63 L N 0.748 121.987 121.223 0.027 0.000 1.955 63 L HA -0.130 4.211 4.340 0.001 0.000 0.213 63 L C 2.728 179.589 176.870 -0.014 0.000 1.072 63 L CA 1.167 56.007 54.840 -0.001 0.000 0.755 63 L CB -0.912 41.142 42.059 -0.009 0.000 0.888 63 L HN 0.114 nan 8.230 nan 0.000 0.432 64 V N 0.127 120.022 119.914 -0.032 0.000 2.277 64 V HA -0.425 3.695 4.120 0.001 0.000 0.253 64 V C 2.376 178.412 176.094 -0.098 0.000 1.067 64 V CA 2.356 64.619 62.300 -0.061 0.000 1.047 64 V CB -0.672 31.092 31.823 -0.098 0.000 0.649 64 V HN 0.616 nan 8.190 nan 0.000 0.447 65 D N -0.475 119.830 120.400 -0.158 0.000 2.117 65 D HA -0.197 4.444 4.640 0.001 0.000 0.197 65 D C 2.059 178.370 176.300 0.019 0.000 0.987 65 D CA 1.602 55.491 54.000 -0.185 0.000 0.829 65 D CB -0.220 40.503 40.800 -0.129 0.000 0.961 65 D HN 0.508 nan 8.370 nan 0.000 0.460 66 N N -0.081 118.631 118.700 0.020 0.000 2.173 66 N HA -0.087 4.654 4.740 0.001 0.000 0.184 66 N C 2.017 177.547 175.510 0.034 0.000 1.025 66 N CA 0.561 53.633 53.050 0.037 0.000 0.852 66 N CB 0.176 38.680 38.487 0.028 0.000 0.998 66 N HN 0.170 nan 8.380 nan 0.000 0.427 67 I N 1.273 121.855 120.570 0.019 0.000 2.394 67 I HA -0.166 4.005 4.170 0.001 0.000 0.251 67 I C 2.569 178.704 176.117 0.030 0.000 1.136 67 I CA 0.980 62.287 61.300 0.011 0.000 1.425 67 I CB -1.651 36.343 38.000 -0.008 0.000 1.079 67 I HN 0.142 nan 8.210 nan 0.000 0.425 68 S N 0.176 115.918 115.700 0.070 0.000 2.395 68 S HA -0.107 4.363 4.470 0.001 0.000 0.225 68 S C 1.983 176.636 174.600 0.089 0.000 1.027 68 S CA 1.349 59.614 58.200 0.107 0.000 0.965 68 S CB -0.934 62.400 63.200 0.225 0.000 0.812 68 S HN 0.396 nan 8.310 nan 0.000 0.482 69 T N 2.932 117.548 114.554 0.104 0.000 2.788 69 T HA 0.018 4.368 4.350 0.001 0.000 0.268 69 T C 1.845 176.563 174.700 0.029 0.000 1.044 69 T CA 1.721 63.856 62.100 0.060 0.000 1.139 69 T CB -0.474 68.439 68.868 0.075 0.000 0.867 69 T HN 0.383 nan 8.240 nan 0.000 0.454 70 M N 0.999 120.615 119.600 0.027 0.000 2.108 70 M HA -0.069 4.411 4.480 0.001 0.000 0.261 70 M C 2.842 179.146 176.300 0.006 0.000 1.066 70 M CA 1.592 56.899 55.300 0.011 0.000 1.107 70 M CB -0.531 32.072 32.600 0.005 0.000 1.356 70 M HN 0.317 nan 8.290 nan 0.000 0.406 71 A N 0.141 122.966 122.820 0.009 0.000 1.972 71 A HA -0.109 4.211 4.320 0.001 0.000 0.219 71 A C 2.000 179.589 177.584 0.008 0.000 1.169 71 A CA 1.307 53.347 52.037 0.006 0.000 0.635 71 A CB -0.576 18.431 19.000 0.012 0.000 0.810 71 A HN 0.345 nan 8.150 nan 0.000 0.446 72 L N -0.429 120.797 121.223 0.006 0.000 2.093 72 L HA -0.077 4.264 4.340 0.001 0.000 0.208 72 L C 2.400 179.265 176.870 -0.009 0.000 1.085 72 L CA 1.308 56.145 54.840 -0.006 0.000 0.755 72 L CB -0.610 41.435 42.059 -0.023 0.000 0.904 72 L HN 0.373 nan 8.230 nan 0.000 0.435 73 L N -1.894 119.326 121.223 -0.005 0.000 2.131 73 L HA -0.258 4.082 4.340 0.001 0.000 0.210 73 L C 2.388 179.256 176.870 -0.004 0.000 1.092 73 L CA 0.723 55.560 54.840 -0.006 0.000 0.759 73 L CB -0.877 41.180 42.059 -0.003 0.000 0.903 73 L HN 0.295 nan 8.230 nan 0.000 0.435 74 C N -0.206 119.093 119.300 -0.002 0.000 2.402 74 C HA -0.097 4.364 4.460 0.001 0.000 0.301 74 C C 1.478 176.469 174.990 0.001 0.000 1.455 74 C CA 0.510 59.529 59.018 0.000 0.000 1.787 74 C CB -1.787 25.954 27.740 0.002 0.000 1.726 74 C HN 0.438 nan 8.230 nan 0.000 0.565 75 T N -0.822 113.732 114.554 -0.000 0.000 2.948 75 T HA 0.151 4.502 4.350 0.001 0.000 0.285 75 T C 1.014 175.712 174.700 -0.004 0.000 1.019 75 T CA -0.600 61.500 62.100 -0.000 0.000 1.013 75 T CB 1.379 70.248 68.868 0.001 0.000 1.117 75 T HN 0.249 nan 8.240 nan 0.000 0.533 76 E N 0.629 120.827 120.200 -0.003 0.000 2.049 76 E HA -0.129 4.222 4.350 0.001 0.000 0.198 76 E C 1.083 177.678 176.600 -0.009 0.000 1.007 76 E CA 0.949 57.346 56.400 -0.005 0.000 0.809 76 E CB 0.078 29.776 29.700 -0.004 0.000 0.749 76 E HN 0.266 nan 8.360 nan 0.000 0.450 77 R N 1.094 121.587 120.500 -0.011 0.000 2.606 77 R HA 0.023 4.364 4.340 0.001 0.000 0.276 77 R C 0.028 176.317 176.300 -0.019 0.000 1.416 77 R CA 0.006 56.095 56.100 -0.018 0.000 1.064 77 R CB -0.260 30.026 30.300 -0.023 0.000 1.117 77 R HN 0.029 nan 8.270 nan 0.000 0.543 78 G N 2.416 111.206 108.800 -0.017 0.000 3.581 78 G HA2 0.228 4.189 3.960 0.001 0.000 0.255 78 G HA3 0.228 4.189 3.960 0.001 0.000 0.255 78 G C 0.014 174.902 174.900 -0.021 0.000 1.121 78 G CA -0.281 44.810 45.100 -0.016 0.000 1.739 78 G HN 0.581 nan 8.290 nan 0.000 0.646 79 A N 1.771 124.573 122.820 -0.031 0.000 2.276 79 A HA 0.662 4.982 4.320 0.001 0.000 0.300 79 A C -0.556 177.001 177.584 -0.046 0.000 1.235 79 A CA -1.390 50.622 52.037 -0.041 0.000 0.867 79 A CB 1.390 20.356 19.000 -0.057 0.000 1.137 79 A HN 0.253 nan 8.150 nan 0.000 0.527 80 P HA 0.030 nan 4.420 nan 0.000 0.217 80 P C 0.938 178.207 177.300 -0.051 0.000 1.151 80 P CA 1.462 64.544 63.100 -0.030 0.000 0.828 80 P CB -0.129 31.564 31.700 -0.012 0.000 0.788 81 G N 0.008 108.767 108.800 -0.068 0.000 2.880 81 G HA2 -0.087 3.873 3.960 0.001 0.000 0.617 81 G HA3 -0.087 3.873 3.960 0.001 0.000 0.617 81 G C -0.300 174.569 174.900 -0.051 0.000 1.493 81 G CA -0.284 44.761 45.100 -0.092 0.000 0.916 81 G HN 0.429 nan 8.290 nan 0.000 0.553 82 V N -1.416 118.478 119.914 -0.034 0.000 2.481 82 V HA 0.800 4.920 4.120 0.001 0.000 0.286 82 V C 0.807 176.905 176.094 0.006 0.000 1.042 82 V CA -0.071 62.235 62.300 0.011 0.000 0.928 82 V CB 1.449 33.298 31.823 0.043 0.000 0.986 82 V HN 1.410 nan 8.190 nan 0.000 0.462 83 S N 3.208 118.934 115.700 0.043 0.000 2.546 83 S HA 0.265 4.736 4.470 0.001 0.000 0.290 83 S C 0.842 175.473 174.600 0.052 0.000 1.290 83 S CA -0.240 58.011 58.200 0.085 0.000 1.069 83 S CB 1.359 64.726 63.200 0.278 0.000 0.846 83 S HN 0.737 nan 8.310 nan 0.000 0.495 84 V N 1.971 121.897 119.914 0.020 0.000 2.840 84 V HA 0.235 4.356 4.120 0.001 0.000 0.234 84 V C 0.256 176.379 176.094 0.049 0.000 1.159 84 V CA 0.717 63.026 62.300 0.014 0.000 1.194 84 V CB 0.088 31.895 31.823 -0.027 0.000 0.971 84 V HN 0.698 nan 8.190 nan 0.000 0.494 85 D N 0.058 120.506 120.400 0.080 0.000 2.964 85 D HA 0.529 5.170 4.640 0.001 0.000 0.234 85 D C -1.161 175.249 176.300 0.183 0.000 1.223 85 D CA -0.102 53.960 54.000 0.104 0.000 0.889 85 D CB 2.770 43.621 40.800 0.085 0.000 1.609 85 D HN 0.117 nan 8.370 nan 0.000 0.523 86 M N 2.250 121.937 119.600 0.145 0.000 2.457 86 M HA 0.363 4.843 4.480 0.001 0.000 0.300 86 M C -1.940 174.392 176.300 0.054 0.000 1.141 86 M CA -0.552 54.819 55.300 0.119 0.000 0.901 86 M CB 2.289 34.893 32.600 0.006 0.000 1.687 86 M HN 0.348 nan 8.290 nan 0.000 0.449 87 N N 3.593 122.313 118.700 0.034 0.000 2.225 87 N HA 0.771 5.511 4.740 0.001 0.000 0.298 87 N C -1.921 173.556 175.510 -0.054 0.000 1.076 87 N CA -0.682 52.369 53.050 0.003 0.000 0.792 87 N CB 1.887 40.383 38.487 0.015 0.000 1.498 87 N HN 0.591 nan 8.380 nan 0.000 0.474 88 I N 0.376 120.879 120.570 -0.112 0.000 2.619 88 I HA 0.395 4.565 4.170 0.001 0.000 0.292 88 I C -0.762 175.142 176.117 -0.354 0.000 1.100 88 I CA -0.526 60.601 61.300 -0.290 0.000 1.043 88 I CB 2.647 40.355 38.000 -0.487 0.000 1.239 88 I HN 0.534 nan 8.210 nan 0.000 0.420 89 T N 4.670 119.026 114.554 -0.331 0.000 2.770 89 T HA 0.495 4.845 4.350 0.001 0.000 0.283 89 T C -1.016 173.533 174.700 -0.252 0.000 0.988 89 T CA -0.394 61.589 62.100 -0.194 0.000 0.957 89 T CB 0.376 69.198 68.868 -0.075 0.000 0.930 89 T HN 0.155 nan 8.240 nan 0.000 0.443 90 Y N 2.815 123.118 120.300 0.005 0.000 2.353 90 Y HA 0.377 4.927 4.550 -0.000 0.000 0.340 90 Y C 1.143 177.044 175.900 0.002 0.000 0.972 90 Y CA -0.744 57.357 58.100 0.002 0.000 1.157 90 Y CB 1.039 39.497 38.460 -0.004 0.000 1.157 90 Y HN 0.614 nan 8.280 nan 0.000 0.495 91 M N 1.049 120.720 119.600 0.120 0.000 2.615 91 M HA 0.114 4.594 4.480 0.001 0.000 0.262 91 M C -0.033 176.305 176.300 0.063 0.000 1.198 91 M CA 0.331 55.674 55.300 0.071 0.000 1.165 91 M CB 0.712 33.336 32.600 0.039 0.000 1.310 91 M HN 0.582 nan 8.290 nan 0.000 0.494 92 S N -0.590 115.152 115.700 0.071 0.000 2.537 92 S HA 0.603 5.073 4.470 0.001 0.000 0.271 92 S C -3.084 171.549 174.600 0.055 0.000 1.148 92 S CA -1.361 56.869 58.200 0.051 0.000 0.868 92 S CB 1.247 64.468 63.200 0.035 0.000 1.115 92 S HN -0.196 nan 8.310 nan 0.000 0.461 93 P HA 0.475 nan 4.420 nan 0.000 0.275 93 P C -1.018 176.303 177.300 0.034 0.000 1.227 93 P CA -0.283 62.835 63.100 0.030 0.000 0.781 93 P CB 0.561 32.266 31.700 0.010 0.000 0.906 94 A N 3.403 126.247 122.820 0.040 0.000 2.253 94 A HA 0.335 4.656 4.320 0.001 0.000 0.316 94 A C 0.191 177.796 177.584 0.035 0.000 1.327 94 A CA -0.602 51.457 52.037 0.037 0.000 0.917 94 A CB -0.022 19.004 19.000 0.043 0.000 1.162 94 A HN 0.410 nan 8.150 nan 0.000 0.535 95 K N 1.408 121.825 120.400 0.029 0.000 2.107 95 K HA 0.348 4.668 4.320 0.001 0.000 0.251 95 K C -0.106 176.515 176.600 0.035 0.000 1.012 95 K CA -0.796 55.507 56.287 0.027 0.000 0.920 95 K CB 0.790 33.302 32.500 0.020 0.000 1.033 95 K HN 0.573 nan 8.250 nan 0.000 0.478 96 L N 1.175 122.418 121.223 0.034 0.000 2.559 96 L HA 0.016 4.356 4.340 0.001 0.000 0.282 96 L C 1.078 177.967 176.870 0.032 0.000 1.232 96 L CA 1.954 56.817 54.840 0.038 0.000 0.885 96 L CB -0.212 41.863 42.059 0.027 0.000 1.131 96 L HN 0.958 nan 8.230 nan 0.000 0.498 97 G N 2.308 111.131 108.800 0.039 0.000 2.205 97 G HA2 -0.254 3.707 3.960 0.001 0.000 0.261 97 G HA3 -0.254 3.707 3.960 0.001 0.000 0.261 97 G C 0.336 175.253 174.900 0.029 0.000 0.980 97 G CA 0.347 45.466 45.100 0.031 0.000 0.632 97 G HN 0.688 nan 8.290 nan 0.000 0.533 98 E N 1.238 121.457 120.200 0.031 0.000 2.383 98 E HA 0.283 4.634 4.350 0.001 0.000 0.264 98 E C -0.664 175.951 176.600 0.024 0.000 1.050 98 E CA -0.190 56.225 56.400 0.025 0.000 0.896 98 E CB 0.647 30.361 29.700 0.024 0.000 0.982 98 E HN 0.299 nan 8.360 nan 0.000 0.424 99 D N 2.825 123.235 120.400 0.017 0.000 2.274 99 D HA 0.283 4.924 4.640 0.001 0.000 0.239 99 D C -0.112 176.192 176.300 0.007 0.000 1.104 99 D CA -0.183 53.824 54.000 0.012 0.000 0.840 99 D CB 0.971 41.777 40.800 0.010 0.000 1.100 99 D HN 0.345 nan 8.370 nan 0.000 0.477 100 I N -1.024 119.546 120.570 0.000 0.000 2.740 100 I HA 0.592 4.763 4.170 0.001 0.000 0.303 100 I C -0.870 175.241 176.117 -0.010 0.000 1.044 100 I CA -0.955 60.343 61.300 -0.003 0.000 1.064 100 I CB 2.051 40.050 38.000 -0.002 0.000 1.249 100 I HN -0.095 nan 8.210 nan 0.000 0.433 101 V N 5.578 125.488 119.914 -0.007 0.000 2.483 101 V HA 0.509 4.630 4.120 0.001 0.000 0.295 101 V C -0.231 175.854 176.094 -0.015 0.000 1.035 101 V CA -0.411 61.882 62.300 -0.012 0.000 0.896 101 V CB 1.551 33.370 31.823 -0.006 0.000 0.986 101 V HN 0.539 nan 8.190 nan 0.000 0.447 102 I N 3.134 123.689 120.570 -0.025 0.000 2.418 102 I HA 0.510 4.680 4.170 0.001 0.000 0.287 102 I C -0.044 176.045 176.117 -0.045 0.000 1.008 102 I CA 0.070 61.353 61.300 -0.028 0.000 1.104 102 I CB 2.155 40.137 38.000 -0.030 0.000 1.264 102 I HN 0.566 nan 8.210 nan 0.000 0.438 103 T N 5.278 119.799 114.554 -0.055 0.000 2.892 103 T HA 0.684 5.035 4.350 0.001 0.000 0.311 103 T C -0.115 174.493 174.700 -0.153 0.000 1.033 103 T CA -0.624 61.399 62.100 -0.128 0.000 0.991 103 T CB 1.201 69.993 68.868 -0.127 0.000 0.981 103 T HN 0.618 nan 8.240 nan 0.000 0.457 104 A N 3.400 126.128 122.820 -0.153 0.000 2.328 104 A HA 0.641 4.961 4.320 0.001 0.000 0.284 104 A C -0.505 176.940 177.584 -0.231 0.000 1.160 104 A CA -0.378 51.598 52.037 -0.101 0.000 0.818 104 A CB 0.005 18.989 19.000 -0.027 0.000 1.087 104 A HN 0.915 nan 8.150 nan 0.000 0.504 105 H N 0.218 119.306 119.070 0.029 0.000 2.524 105 H HA 0.477 5.035 4.556 0.003 0.000 0.353 105 H C -0.542 174.810 175.328 0.041 0.000 1.136 105 H CA -0.684 55.381 56.048 0.029 0.000 1.193 105 H CB 1.745 31.521 29.762 0.024 0.000 1.558 105 H HN 0.378 nan 8.280 nan 0.000 0.515 106 V N 4.717 124.728 119.914 0.162 0.000 2.432 106 V HA 0.006 4.126 4.120 0.001 0.000 0.271 106 V C 1.081 177.247 176.094 0.119 0.000 1.046 106 V CA 0.033 62.404 62.300 0.119 0.000 0.945 106 V CB 0.465 32.335 31.823 0.080 0.000 0.992 106 V HN 0.745 nan 8.190 nan 0.000 0.471 107 L N 3.269 124.569 121.223 0.128 0.000 2.168 107 L HA 0.253 4.593 4.340 0.001 0.000 0.203 107 L C 0.981 177.908 176.870 0.096 0.000 1.078 107 L CA 0.866 55.763 54.840 0.094 0.000 0.780 107 L CB 0.040 42.153 42.059 0.089 0.000 0.939 107 L HN 0.623 nan 8.230 nan 0.000 0.451 108 K N -0.147 120.360 120.400 0.178 0.000 2.569 108 K HA 0.254 4.575 4.320 0.001 0.000 0.259 108 K C -1.394 175.330 176.600 0.207 0.000 0.932 108 K CA -0.455 55.948 56.287 0.193 0.000 0.833 108 K CB 1.689 34.327 32.500 0.229 0.000 1.340 108 K HN -0.190 nan 8.250 nan 0.000 0.429 109 Q N 2.357 122.227 119.800 0.116 0.000 2.401 109 Q HA 0.403 4.743 4.340 0.001 0.000 0.260 109 Q C -0.482 175.551 176.000 0.055 0.000 1.034 109 Q CA -0.641 55.198 55.803 0.059 0.000 0.737 109 Q CB 1.750 30.505 28.738 0.028 0.000 1.227 109 Q HN 0.833 nan 8.270 nan 0.000 0.488 110 G N 1.087 109.922 108.800 0.058 0.000 2.583 110 G HA2 0.082 4.043 3.960 0.001 0.000 0.280 110 G HA3 0.082 4.043 3.960 0.001 0.000 0.280 110 G C 0.354 175.255 174.900 0.003 0.000 1.376 110 G CA -0.284 44.844 45.100 0.048 0.000 1.043 110 G HN 0.568 nan 8.290 nan 0.000 0.538 111 K N -1.605 118.798 120.400 0.006 0.000 2.103 111 K HA -0.066 4.255 4.320 0.001 0.000 0.204 111 K C 1.930 178.505 176.600 -0.042 0.000 1.052 111 K CA 1.921 58.199 56.287 -0.014 0.000 0.945 111 K CB -0.124 32.376 32.500 -0.000 0.000 0.722 111 K HN 0.465 nan 8.250 nan 0.000 0.443 112 T N -0.788 113.749 114.554 -0.027 0.000 2.964 112 T HA 0.292 4.642 4.350 0.001 0.000 0.250 112 T C 0.069 174.742 174.700 -0.045 0.000 0.982 112 T CA -0.344 61.735 62.100 -0.034 0.000 0.959 112 T CB 0.356 69.260 68.868 0.060 0.000 1.141 112 T HN 0.021 nan 8.240 nan 0.000 0.494 113 L N 1.656 122.831 121.223 -0.080 0.000 2.408 113 L HA 0.852 5.193 4.340 0.001 0.000 0.268 113 L C -0.801 175.829 176.870 -0.401 0.000 0.986 113 L CA -1.196 53.487 54.840 -0.261 0.000 0.820 113 L CB 2.207 44.086 42.059 -0.300 0.000 1.303 113 L HN 0.116 nan 8.230 nan 0.000 0.411 114 A N 2.381 124.870 122.820 -0.552 0.000 2.401 114 A HA 0.929 5.249 4.320 0.001 0.000 0.310 114 A C -1.487 175.732 177.584 -0.607 0.000 1.075 114 A CA -0.345 51.445 52.037 -0.411 0.000 0.746 114 A CB 1.094 19.975 19.000 -0.200 0.000 1.277 114 A HN 0.480 nan 8.150 nan 0.000 0.425 115 F N 0.627 120.560 119.950 -0.028 0.000 2.547 115 F HA 0.653 5.181 4.527 0.001 0.000 0.316 115 F C 0.535 176.338 175.800 0.004 0.000 1.121 115 F CA -0.219 57.770 58.000 -0.018 0.000 0.911 115 F CB 2.908 41.906 39.000 -0.003 0.000 1.179 115 F HN 0.649 nan 8.300 nan 0.000 0.443 116 T N -1.427 113.236 114.554 0.181 0.000 2.903 116 T HA 0.699 5.049 4.350 0.001 0.000 0.299 116 T C -0.902 173.894 174.700 0.160 0.000 1.093 116 T CA -0.924 61.267 62.100 0.151 0.000 1.002 116 T CB 1.896 70.836 68.868 0.119 0.000 1.127 116 T HN 0.492 nan 8.240 nan 0.000 0.488 117 S N 0.328 116.117 115.700 0.148 0.000 2.532 117 S HA 0.767 5.237 4.470 0.001 0.000 0.301 117 S C -1.078 173.600 174.600 0.129 0.000 1.083 117 S CA -0.598 57.680 58.200 0.130 0.000 1.025 117 S CB 0.987 64.258 63.200 0.119 0.000 1.056 117 S HN 0.740 nan 8.310 nan 0.000 0.494 118 V N 4.071 124.037 119.914 0.085 0.000 2.525 118 V HA 0.426 4.547 4.120 0.001 0.000 0.299 118 V C -1.300 174.816 176.094 0.036 0.000 1.034 118 V CA -0.944 61.387 62.300 0.051 0.000 0.863 118 V CB 1.952 33.788 31.823 0.021 0.000 0.999 118 V HN 0.787 nan 8.190 nan 0.000 0.423 119 D N 4.200 124.629 120.400 0.048 0.000 2.233 119 D HA 0.610 5.251 4.640 0.001 0.000 0.240 119 D C -0.544 175.763 176.300 0.011 0.000 1.074 119 D CA -0.194 53.825 54.000 0.032 0.000 0.838 119 D CB 2.158 42.995 40.800 0.062 0.000 1.124 119 D HN 0.229 nan 8.370 nan 0.000 0.475 120 L N 2.216 123.440 121.223 0.003 0.000 2.282 120 L HA 0.446 4.786 4.340 0.001 0.000 0.288 120 L C 0.634 177.511 176.870 0.012 0.000 1.033 120 L CA -0.194 54.648 54.840 0.004 0.000 0.807 120 L CB 1.510 43.574 42.059 0.007 0.000 1.209 120 L HN 0.418 nan 8.230 nan 0.000 0.423 121 T N -0.935 113.626 114.554 0.012 0.000 2.906 121 T HA 0.368 4.719 4.350 0.001 0.000 0.295 121 T C -0.343 174.365 174.700 0.013 0.000 1.075 121 T CA -0.957 61.152 62.100 0.015 0.000 1.005 121 T CB 1.491 70.369 68.868 0.017 0.000 1.136 121 T HN 0.399 nan 8.240 nan 0.000 0.498 122 N N 1.283 119.992 118.700 0.015 0.000 2.452 122 N HA 0.028 4.768 4.740 0.001 0.000 0.266 122 N C 1.008 176.524 175.510 0.011 0.000 1.175 122 N CA -0.068 52.990 53.050 0.014 0.000 0.945 122 N CB 1.170 39.666 38.487 0.015 0.000 1.063 122 N HN 0.759 nan 8.380 nan 0.000 0.472 123 K N 3.597 124.002 120.400 0.009 0.000 2.032 123 K HA -0.190 4.130 4.320 0.001 0.000 0.209 123 K C 1.706 178.310 176.600 0.008 0.000 1.048 123 K CA 1.654 57.945 56.287 0.007 0.000 0.927 123 K CB -0.066 32.438 32.500 0.005 0.000 0.712 123 K HN 0.656 nan 8.250 nan 0.000 0.441 124 A N 0.272 123.098 122.820 0.009 0.000 1.858 124 A HA -0.158 4.163 4.320 0.001 0.000 0.216 124 A C 2.146 179.735 177.584 0.009 0.000 1.190 124 A CA 2.413 54.455 52.037 0.009 0.000 0.617 124 A CB -0.936 18.070 19.000 0.009 0.000 0.827 124 A HN 0.604 nan 8.150 nan 0.000 0.443 125 T N -5.299 109.261 114.554 0.010 0.000 3.037 125 T HA 0.421 4.771 4.350 0.001 0.000 0.251 125 T C 1.555 176.262 174.700 0.011 0.000 1.079 125 T CA 1.072 63.178 62.100 0.010 0.000 1.067 125 T CB 0.369 69.244 68.868 0.011 0.000 0.948 125 T HN 1.738 nan 8.240 nan 0.000 0.496 126 G N 1.810 110.617 108.800 0.012 0.000 2.267 126 G HA2 -0.272 3.688 3.960 0.001 0.000 0.257 126 G HA3 -0.272 3.688 3.960 0.001 0.000 0.257 126 G C 0.207 175.116 174.900 0.015 0.000 0.998 126 G CA 0.150 45.259 45.100 0.014 0.000 0.620 126 G HN 0.588 nan 8.290 nan 0.000 0.529 127 K N 0.245 120.654 120.400 0.014 0.000 2.485 127 K HA 0.262 4.583 4.320 0.001 0.000 0.277 127 K C 0.457 177.067 176.600 0.018 0.000 0.990 127 K CA -0.484 55.812 56.287 0.015 0.000 0.994 127 K CB 0.766 33.275 32.500 0.015 0.000 0.906 127 K HN 0.277 nan 8.250 nan 0.000 0.488 128 L N 4.102 125.336 121.223 0.018 0.000 2.360 128 L HA 0.119 4.459 4.340 0.001 0.000 0.276 128 L C 1.170 178.055 176.870 0.025 0.000 1.121 128 L CA 0.545 55.397 54.840 0.019 0.000 0.845 128 L CB 0.352 42.420 42.059 0.015 0.000 1.143 128 L HN 0.617 nan 8.230 nan 0.000 0.452 129 I N 3.547 124.134 120.570 0.028 0.000 2.628 129 I HA 0.279 4.450 4.170 0.001 0.000 0.255 129 I C 0.646 176.795 176.117 0.053 0.000 1.119 129 I CA 0.637 61.964 61.300 0.045 0.000 1.448 129 I CB 0.096 38.124 38.000 0.047 0.000 1.133 129 I HN 0.719 nan 8.210 nan 0.000 0.438 130 A N 0.198 123.025 122.820 0.013 0.000 2.597 130 A HA 0.623 4.944 4.320 0.001 0.000 0.292 130 A C -1.357 176.187 177.584 -0.067 0.000 1.057 130 A CA -0.403 51.602 52.037 -0.053 0.000 0.674 130 A CB 1.542 20.483 19.000 -0.098 0.000 1.278 130 A HN 0.099 nan 8.150 nan 0.000 0.416 131 Q N 0.469 120.204 119.800 -0.109 0.000 2.271 131 Q HA 0.576 4.917 4.340 0.001 0.000 0.268 131 Q C -0.491 175.450 176.000 -0.097 0.000 1.021 131 Q CA -0.381 55.381 55.803 -0.067 0.000 0.802 131 Q CB 2.126 30.844 28.738 -0.033 0.000 1.282 131 Q HN 1.415 nan 8.270 nan 0.000 0.431 132 G N 2.576 111.339 108.800 -0.061 0.000 2.498 132 G HA2 0.683 4.644 3.960 0.001 0.000 0.312 132 G HA3 0.683 4.644 3.960 0.001 0.000 0.312 132 G C -1.493 173.416 174.900 0.015 0.000 1.230 132 G CA -0.557 44.511 45.100 -0.054 0.000 0.968 132 G HN 0.542 nan 8.290 nan 0.000 0.481 133 R N -0.490 120.035 120.500 0.042 0.000 2.750 133 R HA 0.545 4.885 4.340 0.001 0.000 0.281 133 R C -1.574 174.833 176.300 0.178 0.000 0.972 133 R CA -0.807 55.357 56.100 0.106 0.000 0.912 133 R CB 1.984 32.338 30.300 0.090 0.000 1.187 133 R HN 0.746 nan 8.270 nan 0.000 0.464 134 H N 1.473 120.585 119.070 0.070 0.000 3.017 134 H HA 0.283 4.839 4.556 0.001 0.000 0.340 134 H C -1.501 173.862 175.328 0.059 0.000 1.014 134 H CA -0.551 55.528 56.048 0.052 0.000 1.341 134 H CB 2.019 31.799 29.762 0.031 0.000 1.739 134 H HN 0.512 nan 8.280 nan 0.000 0.506 135 T N 5.564 120.088 114.554 -0.050 0.000 2.824 135 T HA 0.375 4.725 4.350 0.001 0.000 0.280 135 T C -0.472 173.996 174.700 -0.385 0.000 0.995 135 T CA -0.785 61.182 62.100 -0.222 0.000 1.009 135 T CB 1.413 70.246 68.868 -0.059 0.000 0.955 135 T HN 0.449 nan 8.240 nan 0.000 0.452 136 K N 1.410 121.553 120.400 -0.428 0.000 2.426 136 K HA 0.382 4.702 4.320 0.001 0.000 0.251 136 K C -1.165 175.318 176.600 -0.194 0.000 0.941 136 K CA -1.016 55.087 56.287 -0.306 0.000 0.808 136 K CB 2.018 34.320 32.500 -0.329 0.000 1.265 136 K HN 0.603 nan 8.250 nan 0.000 0.432 137 H N 2.640 121.597 119.070 -0.190 0.000 2.597 137 H HA 0.296 4.853 4.556 0.001 0.000 0.303 137 H C -0.933 174.327 175.328 -0.113 0.000 1.057 137 H CA -0.444 55.516 56.048 -0.146 0.000 1.261 137 H CB 0.190 29.893 29.762 -0.099 0.000 1.397 137 H HN 0.355 nan 8.280 nan 0.000 0.461 138 L N 5.459 126.430 121.223 -0.421 0.000 2.349 138 L HA 0.392 4.733 4.340 0.001 0.000 0.275 138 L C 1.206 177.789 176.870 -0.477 0.000 1.115 138 L CA 0.213 54.846 54.840 -0.346 0.000 0.820 138 L CB 0.669 42.599 42.059 -0.214 0.000 1.135 138 L HN 1.036 nan 8.230 nan 0.000 0.445 139 G N 0.000 108.616 108.800 -0.306 0.000 5.446 139 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 139 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 139 G CA 0.000 44.960 45.100 -0.233 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925