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 3emf_1_A DATA FIRST_RESID 53 DATA SEQUENCE TPVTNKLKAY GDANFNFTNN SIADAEKQVQ EAYKGLLNLN EKNASDKLLV DATA SEQUENCE EDNTAATVGN LRKLGWVLSS KNGTRNEKSQ QVKHADEVLF EGKGGVQVTS DATA SEQUENCE TSENGKHTIT FAL 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 53 T HA 0.000 nan 4.350 nan 0.000 0.228 53 T C 0.000 174.698 174.700 -0.003 0.000 1.109 53 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 53 T CB 0.000 nan 68.868 nan 0.000 0.612 54 P HA 0.545 nan 4.420 nan 0.000 0.266 54 P C -0.575 176.723 177.300 -0.004 0.000 1.586 54 P CA -0.423 62.675 63.100 -0.003 0.000 1.088 54 P CB 0.445 32.144 31.700 -0.003 0.000 1.584 55 V N 3.291 123.203 119.914 -0.004 0.000 2.498 55 V HA 0.458 4.575 4.120 -0.005 0.000 0.279 55 V C 0.781 176.872 176.094 -0.005 0.000 1.048 55 V CA -0.047 62.251 62.300 -0.004 0.000 0.967 55 V CB 1.237 33.057 31.823 -0.005 0.000 0.988 55 V HN 0.744 nan 8.190 nan 0.000 0.473 56 T N 1.802 116.353 114.554 -0.005 0.000 2.883 56 T HA 0.776 5.123 4.350 -0.005 0.000 0.296 56 T C -0.791 173.905 174.700 -0.007 0.000 1.117 56 T CA -0.940 61.156 62.100 -0.006 0.000 1.006 56 T CB 2.482 71.347 68.868 -0.006 0.000 1.191 56 T HN 0.760 nan 8.240 nan 0.000 0.508 57 N N -0.361 118.334 118.700 -0.008 0.000 2.902 57 N HA 0.418 5.155 4.740 -0.005 0.000 0.268 57 N C -0.515 174.988 175.510 -0.013 0.000 1.450 57 N CA -1.180 51.864 53.050 -0.010 0.000 0.819 57 N CB 1.141 39.622 38.487 -0.010 0.000 1.540 57 N HN 0.629 nan 8.380 nan 0.000 0.545 58 K N -0.362 120.028 120.400 -0.015 0.000 2.387 58 K HA 0.355 4.672 4.320 -0.005 0.000 0.198 58 K C -0.151 176.435 176.600 -0.024 0.000 1.022 58 K CA -0.252 56.024 56.287 -0.018 0.000 1.128 58 K CB -0.208 32.281 32.500 -0.020 0.000 0.853 58 K HN 0.370 nan 8.250 nan 0.000 0.523 59 L N 2.352 123.560 121.223 -0.025 0.000 2.540 59 L HA -0.059 4.278 4.340 -0.005 0.000 0.276 59 L C 0.309 177.154 176.870 -0.041 0.000 1.212 59 L CA 0.722 55.541 54.840 -0.036 0.000 0.893 59 L CB 0.096 42.135 42.059 -0.032 0.000 1.138 59 L HN 0.036 nan 8.230 nan 0.000 0.491 60 K N 2.227 122.591 120.400 -0.060 0.000 2.245 60 K HA 0.797 5.114 4.320 -0.005 0.000 0.234 60 K C -0.499 176.034 176.600 -0.112 0.000 1.021 60 K CA -0.894 55.356 56.287 -0.063 0.000 0.898 60 K CB 1.493 33.967 32.500 -0.043 0.000 1.163 60 K HN 0.615 nan 8.250 nan 0.000 0.459 61 A N 0.713 123.481 122.820 -0.088 0.000 2.306 61 A HA 0.446 4.763 4.320 -0.005 0.000 0.330 61 A C -1.092 176.414 177.584 -0.131 0.000 1.146 61 A CA -0.544 51.435 52.037 -0.097 0.000 0.827 61 A CB 0.075 19.071 19.000 -0.006 0.000 1.178 61 A HN 0.551 nan 8.150 nan 0.000 0.490 62 Y N 0.344 120.639 120.300 -0.009 0.000 2.702 62 Y HA 0.309 4.856 4.550 -0.006 0.000 0.336 62 Y C 1.720 177.593 175.900 -0.044 0.000 1.235 62 Y CA 1.830 59.889 58.100 -0.068 0.000 1.492 62 Y CB 0.455 38.900 38.460 -0.025 0.000 1.308 62 Y HN 1.267 nan 8.280 nan 0.000 0.589 63 G N 1.207 110.059 108.800 0.087 0.000 2.213 63 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.236 63 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.236 63 G C 0.040 174.967 174.900 0.046 0.000 0.991 63 G CA -0.054 45.082 45.100 0.061 0.000 0.629 63 G HN 0.658 nan 8.290 nan 0.000 0.517 64 D N 0.958 121.376 120.400 0.030 0.000 2.455 64 D HA 0.489 5.126 4.640 -0.005 0.000 0.241 64 D C 1.687 178.026 176.300 0.065 0.000 1.138 64 D CA 0.618 54.641 54.000 0.038 0.000 0.877 64 D CB 1.159 41.973 40.800 0.025 0.000 1.187 64 D HN 0.460 nan 8.370 nan 0.000 0.451 65 A N 4.189 127.048 122.820 0.066 0.000 1.969 65 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 65 A C 1.262 178.904 177.584 0.097 0.000 1.169 65 A CA 1.194 53.283 52.037 0.087 0.000 0.635 65 A CB -0.340 18.701 19.000 0.068 0.000 0.810 65 A HN 0.709 nan 8.150 nan 0.000 0.445 66 N N -1.073 117.669 118.700 0.070 0.000 2.295 66 N HA 0.162 4.899 4.740 -0.005 0.000 0.221 66 N C -0.102 175.422 175.510 0.024 0.000 1.129 66 N CA -0.594 52.484 53.050 0.046 0.000 0.836 66 N CB -0.670 37.828 38.487 0.019 0.000 1.040 66 N HN 0.377 nan 8.380 nan 0.000 0.494 67 F N 1.680 121.551 119.950 -0.130 0.000 2.529 67 F HA 0.204 4.728 4.527 -0.004 0.000 0.365 67 F C 0.358 175.974 175.800 -0.306 0.000 1.102 67 F CA -0.435 57.423 58.000 -0.237 0.000 1.271 67 F CB 0.551 39.357 39.000 -0.324 0.000 1.120 67 F HN 0.030 nan 8.300 nan 0.000 0.579 68 N N 6.255 124.414 118.700 -0.903 0.000 2.469 68 N HA 0.087 4.824 4.740 -0.005 0.000 0.253 68 N C 0.363 175.468 175.510 -0.675 0.000 0.970 68 N CA -0.297 52.421 53.050 -0.553 0.000 0.940 68 N CB 0.427 38.718 38.487 -0.328 0.000 1.128 68 N HN 0.642 nan 8.380 nan 0.000 0.503 69 F N 1.617 121.490 119.950 -0.128 0.000 2.216 69 F HA -0.119 4.405 4.527 -0.005 0.000 0.300 69 F C 2.390 178.174 175.800 -0.026 0.000 1.085 69 F CA 1.045 59.072 58.000 0.044 0.000 1.326 69 F CB -0.333 38.758 39.000 0.152 0.000 1.027 69 F HN 0.419 nan 8.300 nan 0.000 0.497 70 T N -0.075 114.540 114.554 0.102 0.000 2.684 70 T HA -0.178 4.169 4.350 -0.005 0.000 0.267 70 T C 1.616 176.310 174.700 -0.011 0.000 1.036 70 T CA 1.628 63.756 62.100 0.046 0.000 1.148 70 T CB -0.312 68.569 68.868 0.021 0.000 0.863 70 T HN 0.175 nan 8.240 nan 0.000 0.436 71 N N 1.189 119.832 118.700 -0.094 0.000 2.467 71 N HA 0.079 4.816 4.740 -0.005 0.000 0.184 71 N C 0.398 175.847 175.510 -0.101 0.000 1.106 71 N CA 0.317 53.302 53.050 -0.108 0.000 0.892 71 N CB -0.020 38.372 38.487 -0.158 0.000 0.969 71 N HN 0.459 nan 8.380 nan 0.000 0.454 72 N N -0.269 118.372 118.700 -0.098 0.000 2.457 72 N HA 0.209 4.946 4.740 -0.005 0.000 0.290 72 N C -0.179 175.390 175.510 0.098 0.000 1.232 72 N CA -0.346 52.701 53.050 -0.006 0.000 0.852 72 N CB 1.760 40.244 38.487 -0.005 0.000 1.313 72 N HN 0.008 nan 8.380 nan 0.000 0.522 73 S N -0.471 115.303 115.700 0.124 0.000 2.624 73 S HA 0.303 4.770 4.470 -0.005 0.000 0.263 73 S C 1.646 176.329 174.600 0.138 0.000 1.287 73 S CA -0.652 57.614 58.200 0.108 0.000 0.990 73 S CB 0.476 63.726 63.200 0.083 0.000 0.950 73 S HN 0.492 nan 8.310 nan 0.000 0.561 74 I N 0.872 121.501 120.570 0.098 0.000 2.361 74 I HA -0.193 3.974 4.170 -0.005 0.000 0.251 74 I C 2.795 178.947 176.117 0.058 0.000 1.133 74 I CA 1.509 62.861 61.300 0.087 0.000 1.413 74 I CB -1.012 37.019 38.000 0.052 0.000 1.073 74 I HN 0.860 nan 8.210 nan 0.000 0.424 75 A N 0.815 123.660 122.820 0.042 0.000 1.902 75 A HA -0.256 4.061 4.320 -0.005 0.000 0.217 75 A C 2.194 179.757 177.584 -0.035 0.000 1.181 75 A CA 2.278 54.313 52.037 -0.002 0.000 0.623 75 A CB -1.319 17.688 19.000 0.011 0.000 0.818 75 A HN 0.501 nan 8.150 nan 0.000 0.443 76 D N -0.443 119.989 120.400 0.053 0.000 2.123 76 D HA 0.171 4.808 4.640 -0.005 0.000 0.200 76 D C 2.259 178.553 176.300 -0.010 0.000 0.976 76 D CA 1.989 56.041 54.000 0.086 0.000 0.831 76 D CB -0.787 40.185 40.800 0.287 0.000 0.974 76 D HN 0.713 nan 8.370 nan 0.000 0.469 77 A N 0.716 123.623 122.820 0.145 0.000 1.917 77 A HA -0.214 4.103 4.320 -0.005 0.000 0.219 77 A C 2.055 179.668 177.584 0.049 0.000 1.182 77 A CA 2.146 54.317 52.037 0.224 0.000 0.633 77 A CB -0.620 18.633 19.000 0.422 0.000 0.819 77 A HN 0.592 nan 8.150 nan 0.000 0.448 78 E N -0.427 119.745 120.200 -0.046 0.000 2.110 78 E HA -0.192 4.155 4.350 -0.005 0.000 0.193 78 E C 2.068 178.478 176.600 -0.316 0.000 0.988 78 E CA 1.377 57.699 56.400 -0.131 0.000 0.804 78 E CB -0.137 29.491 29.700 -0.120 0.000 0.745 78 E HN 0.637 nan 8.360 nan 0.000 0.458 79 K N 0.521 120.589 120.400 -0.553 0.000 2.062 79 K HA -0.167 4.150 4.320 -0.005 0.000 0.205 79 K C 2.243 178.448 176.600 -0.659 0.000 1.051 79 K CA 1.027 56.679 56.287 -1.058 0.000 0.941 79 K CB -0.057 31.450 32.500 -1.656 0.000 0.719 79 K HN -0.061 nan 8.250 nan 0.000 0.440 80 Q N 1.362 120.905 119.800 -0.427 0.000 2.181 80 Q HA -0.145 4.192 4.340 -0.005 0.000 0.205 80 Q C 1.658 177.608 176.000 -0.083 0.000 0.980 80 Q CA 1.799 57.448 55.803 -0.257 0.000 0.862 80 Q CB -0.033 28.271 28.738 -0.723 0.000 0.905 80 Q HN 0.276 nan 8.270 nan 0.000 0.429 81 V N -2.530 117.360 119.914 -0.039 0.000 3.647 81 V HA 0.229 4.346 4.120 -0.005 0.000 0.279 81 V C 0.236 176.337 176.094 0.012 0.000 1.314 81 V CA -0.073 62.246 62.300 0.032 0.000 1.125 81 V CB -0.257 31.595 31.823 0.049 0.000 0.907 81 V HN 0.158 nan 8.190 nan 0.000 0.434 82 Q N 0.737 120.532 119.800 -0.008 0.000 2.274 82 Q HA 0.231 4.568 4.340 -0.005 0.000 0.256 82 Q C 0.976 177.032 176.000 0.093 0.000 0.927 82 Q CA -0.044 55.791 55.803 0.054 0.000 0.939 82 Q CB 1.993 30.797 28.738 0.110 0.000 1.201 82 Q HN 0.433 nan 8.270 nan 0.000 0.426 83 E N 1.362 121.599 120.200 0.061 0.000 2.171 83 E HA -0.251 4.096 4.350 -0.005 0.000 0.197 83 E C 1.832 178.454 176.600 0.037 0.000 0.997 83 E CA 1.200 57.627 56.400 0.044 0.000 0.810 83 E CB -0.341 29.371 29.700 0.020 0.000 0.738 83 E HN 0.761 nan 8.360 nan 0.000 0.467 84 A N -0.448 122.395 122.820 0.039 0.000 1.978 84 A HA -0.167 4.150 4.320 -0.005 0.000 0.220 84 A C 1.899 179.389 177.584 -0.156 0.000 1.170 84 A CA 1.618 53.617 52.037 -0.064 0.000 0.636 84 A CB -0.613 18.337 19.000 -0.084 0.000 0.810 84 A HN 0.600 nan 8.150 nan 0.000 0.448 85 Y N -0.742 119.517 120.300 -0.068 0.000 2.482 85 Y HA 0.172 4.720 4.550 -0.004 0.000 0.270 85 Y C 0.981 176.896 175.900 0.026 0.000 1.152 85 Y CA 0.124 58.183 58.100 -0.069 0.000 1.292 85 Y CB 0.190 38.494 38.460 -0.259 0.000 1.070 85 Y HN 0.136 nan 8.280 nan 0.000 0.528 86 K N 0.737 121.219 120.400 0.137 0.000 2.453 86 K HA 0.161 4.478 4.320 -0.005 0.000 0.280 86 K C 1.111 177.767 176.600 0.095 0.000 1.045 86 K CA 1.181 57.539 56.287 0.119 0.000 1.059 86 K CB -0.076 32.464 32.500 0.067 0.000 0.901 86 K HN 0.500 nan 8.250 nan 0.000 0.475 87 G N 3.320 112.186 108.800 0.110 0.000 2.217 87 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.246 87 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.246 87 G C 0.109 175.061 174.900 0.086 0.000 0.990 87 G CA 0.058 45.201 45.100 0.071 0.000 0.627 87 G HN 0.524 nan 8.290 nan 0.000 0.522 88 L N 0.712 122.029 121.223 0.158 0.000 2.436 88 L HA 0.517 4.854 4.340 -0.005 0.000 0.265 88 L C 1.124 178.090 176.870 0.160 0.000 1.168 88 L CA -1.092 53.856 54.840 0.181 0.000 0.815 88 L CB 0.683 42.899 42.059 0.262 0.000 1.109 88 L HN 0.163 nan 8.230 nan 0.000 0.462 89 L N 3.033 124.312 121.223 0.093 0.000 2.490 89 L HA 0.005 4.342 4.340 -0.005 0.000 0.274 89 L C 0.331 177.131 176.870 -0.117 0.000 1.201 89 L CA 0.562 55.399 54.840 -0.005 0.000 0.869 89 L CB 0.018 42.090 42.059 0.020 0.000 1.123 89 L HN 0.500 nan 8.230 nan 0.000 0.484 90 N N 4.722 123.217 118.700 -0.343 0.000 2.602 90 N HA 0.129 4.866 4.740 -0.005 0.000 0.238 90 N C 0.538 175.925 175.510 -0.205 0.000 1.084 90 N CA 0.058 52.748 53.050 -0.600 0.000 0.952 90 N CB 0.263 38.267 38.487 -0.805 0.000 1.244 90 N HN 0.733 nan 8.380 nan 0.000 0.512 91 L N 1.953 123.137 121.223 -0.064 0.000 2.418 91 L HA 0.135 4.472 4.340 -0.005 0.000 0.218 91 L C 1.382 178.261 176.870 0.014 0.000 1.125 91 L CA 0.476 55.315 54.840 -0.002 0.000 0.835 91 L CB -0.006 42.079 42.059 0.044 0.000 0.953 91 L HN 0.564 nan 8.230 nan 0.000 0.454 92 N N 0.274 118.996 118.700 0.036 0.000 2.321 92 N HA 0.007 4.744 4.740 -0.005 0.000 0.242 92 N C 0.039 175.586 175.510 0.062 0.000 1.141 92 N CA -0.117 52.971 53.050 0.063 0.000 0.864 92 N CB 0.592 39.143 38.487 0.106 0.000 1.100 92 N HN 0.238 nan 8.380 nan 0.000 0.510 93 E N 1.371 121.589 120.200 0.030 0.000 2.316 93 E HA 0.090 4.437 4.350 -0.005 0.000 0.275 93 E C -0.707 175.878 176.600 -0.026 0.000 1.029 93 E CA 0.267 56.679 56.400 0.021 0.000 0.871 93 E CB 0.744 30.444 29.700 -0.000 0.000 1.022 93 E HN 0.134 nan 8.360 nan 0.000 0.418 94 K N 2.564 122.929 120.400 -0.059 0.000 2.238 94 K HA 0.308 4.625 4.320 -0.005 0.000 0.239 94 K C 0.020 176.561 176.600 -0.098 0.000 0.987 94 K CA -0.766 55.484 56.287 -0.062 0.000 0.857 94 K CB 1.315 33.791 32.500 -0.040 0.000 1.154 94 K HN 0.611 nan 8.250 nan 0.000 0.439 95 N N -0.364 118.293 118.700 -0.072 0.000 2.681 95 N HA 0.256 4.993 4.740 -0.005 0.000 0.311 95 N C 0.742 176.212 175.510 -0.066 0.000 1.303 95 N CA -0.596 52.408 53.050 -0.076 0.000 0.926 95 N CB 0.692 39.145 38.487 -0.056 0.000 1.136 95 N HN 0.419 nan 8.380 nan 0.000 0.592 96 A N 0.256 123.042 122.820 -0.055 0.000 1.978 96 A HA -0.129 4.188 4.320 -0.005 0.000 0.220 96 A C 1.980 179.545 177.584 -0.030 0.000 1.170 96 A CA 1.620 53.631 52.037 -0.042 0.000 0.636 96 A CB -0.950 18.030 19.000 -0.034 0.000 0.810 96 A HN 0.647 nan 8.150 nan 0.000 0.448 97 S N -1.033 114.650 115.700 -0.028 0.000 2.607 97 S HA 0.105 4.572 4.470 -0.005 0.000 0.224 97 S C 0.633 175.223 174.600 -0.016 0.000 0.969 97 S CA 0.729 58.918 58.200 -0.019 0.000 0.927 97 S CB -0.225 62.965 63.200 -0.017 0.000 0.772 97 S HN 0.691 nan 8.310 nan 0.000 0.533 98 D N 1.383 121.770 120.400 -0.021 0.000 3.012 98 D HA -0.171 4.466 4.640 -0.005 0.000 0.222 98 D C 0.072 176.365 176.300 -0.011 0.000 1.167 98 D CA 1.084 55.075 54.000 -0.015 0.000 0.854 98 D CB -1.076 39.720 40.800 -0.006 0.000 1.107 98 D HN 0.669 nan 8.370 nan 0.000 0.421 99 K N -0.346 120.044 120.400 -0.016 0.000 2.123 99 K HA 0.557 4.874 4.320 -0.005 0.000 0.248 99 K C 0.167 176.757 176.600 -0.017 0.000 0.969 99 K CA -1.061 55.218 56.287 -0.012 0.000 0.882 99 K CB 1.132 33.625 32.500 -0.011 0.000 1.080 99 K HN 0.103 nan 8.250 nan 0.000 0.441 100 L N 2.927 124.143 121.223 -0.011 0.000 2.462 100 L HA -0.053 4.285 4.340 -0.005 0.000 0.272 100 L C 1.407 178.266 176.870 -0.020 0.000 1.166 100 L CA -0.669 54.164 54.840 -0.012 0.000 0.880 100 L CB 0.237 42.294 42.059 -0.003 0.000 1.142 100 L HN 0.636 nan 8.230 nan 0.000 0.473 101 L N 4.354 125.560 121.223 -0.028 0.000 2.042 101 L HA -0.081 4.256 4.340 -0.005 0.000 0.210 101 L C 0.712 177.568 176.870 -0.023 0.000 1.076 101 L CA 1.339 56.160 54.840 -0.032 0.000 0.749 101 L CB -0.401 41.632 42.059 -0.043 0.000 0.893 101 L HN 0.339 nan 8.230 nan 0.000 0.432 102 V N 0.400 120.302 119.914 -0.019 0.000 2.334 102 V HA 0.210 4.327 4.120 -0.005 0.000 0.281 102 V C 0.104 176.192 176.094 -0.009 0.000 1.016 102 V CA -1.076 61.215 62.300 -0.014 0.000 0.832 102 V CB 1.492 33.305 31.823 -0.015 0.000 0.999 102 V HN 0.140 nan 8.190 nan 0.000 0.439 103 E N 2.680 122.875 120.200 -0.007 0.000 2.408 103 E HA 0.097 4.444 4.350 -0.005 0.000 0.259 103 E C 0.809 177.409 176.600 -0.001 0.000 1.110 103 E CA -0.131 56.266 56.400 -0.004 0.000 0.929 103 E CB 0.500 30.197 29.700 -0.004 0.000 0.971 103 E HN 0.564 nan 8.360 nan 0.000 0.438 104 D N 0.912 121.313 120.400 0.002 0.000 2.133 104 D HA -0.169 4.468 4.640 -0.005 0.000 0.192 104 D C 0.192 176.494 176.300 0.003 0.000 1.001 104 D CA 1.222 55.225 54.000 0.004 0.000 0.844 104 D CB -0.085 40.719 40.800 0.006 0.000 0.944 104 D HN 0.279 nan 8.370 nan 0.000 0.447 105 N N 0.621 119.322 118.700 0.001 0.000 2.878 105 N HA 0.041 4.778 4.740 -0.005 0.000 0.282 105 N C -0.757 174.752 175.510 -0.001 0.000 1.284 105 N CA 0.263 53.314 53.050 0.000 0.000 1.053 105 N CB 0.207 38.695 38.487 0.000 0.000 1.382 105 N HN 0.012 nan 8.380 nan 0.000 0.529 106 T N -0.114 114.439 114.554 -0.001 0.000 2.855 106 T HA 0.516 4.863 4.350 -0.005 0.000 0.281 106 T C 0.277 174.975 174.700 -0.002 0.000 1.007 106 T CA -0.746 61.353 62.100 -0.003 0.000 1.009 106 T CB 1.993 70.859 68.868 -0.004 0.000 0.983 106 T HN 0.238 nan 8.240 nan 0.000 0.455 107 A N 2.235 125.053 122.820 -0.003 0.000 2.548 107 A HA 0.546 4.863 4.320 -0.005 0.000 0.247 107 A C 0.748 178.330 177.584 -0.004 0.000 1.067 107 A CA -0.408 51.627 52.037 -0.003 0.000 0.757 107 A CB -0.405 18.593 19.000 -0.004 0.000 0.996 107 A HN 1.060 nan 8.150 nan 0.000 0.504 108 A N 3.025 125.843 122.820 -0.003 0.000 2.340 108 A HA 0.650 4.967 4.320 -0.005 0.000 0.268 108 A C 0.804 178.384 177.584 -0.006 0.000 1.100 108 A CA 0.318 52.353 52.037 -0.004 0.000 0.803 108 A CB 0.099 19.098 19.000 -0.002 0.000 1.043 108 A HN 1.569 nan 8.150 nan 0.000 0.488 109 T N -1.319 113.230 114.554 -0.007 0.000 2.950 109 T HA 0.446 4.793 4.350 -0.005 0.000 0.288 109 T C 0.949 175.642 174.700 -0.012 0.000 1.035 109 T CA -0.185 61.910 62.100 -0.009 0.000 1.028 109 T CB 1.025 69.889 68.868 -0.007 0.000 1.109 109 T HN 0.404 nan 8.240 nan 0.000 0.514 110 V N 1.800 121.705 119.914 -0.014 0.000 2.407 110 V HA -0.002 4.115 4.120 -0.005 0.000 0.248 110 V C 2.916 179.002 176.094 -0.014 0.000 1.055 110 V CA 2.336 64.625 62.300 -0.018 0.000 1.049 110 V CB -1.499 30.313 31.823 -0.017 0.000 0.662 110 V HN 1.113 nan 8.190 nan 0.000 0.455 111 G N 0.456 109.251 108.800 -0.008 0.000 2.469 111 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.220 111 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.220 111 G C 1.423 176.322 174.900 -0.003 0.000 1.136 111 G CA 1.060 46.157 45.100 -0.005 0.000 0.759 111 G HN 0.538 nan 8.290 nan 0.000 0.562 112 N N 0.668 119.366 118.700 -0.004 0.000 2.120 112 N HA -0.046 4.691 4.740 -0.005 0.000 0.188 112 N C 2.298 177.810 175.510 0.004 0.000 1.024 112 N CA 0.770 53.820 53.050 -0.000 0.000 0.852 112 N CB -0.468 38.018 38.487 -0.002 0.000 1.003 112 N HN 0.323 nan 8.380 nan 0.000 0.424 113 L N 0.655 121.873 121.223 -0.008 0.000 2.127 113 L HA -0.086 4.251 4.340 -0.005 0.000 0.211 113 L C 2.048 178.916 176.870 -0.002 0.000 1.089 113 L CA 1.017 55.846 54.840 -0.018 0.000 0.757 113 L CB -0.342 41.681 42.059 -0.060 0.000 0.899 113 L HN 0.115 nan 8.230 nan 0.000 0.434 114 R N 0.336 120.838 120.500 0.003 0.000 2.316 114 R HA -0.048 4.289 4.340 -0.005 0.000 0.202 114 R C 1.316 177.632 176.300 0.027 0.000 1.029 114 R CA 0.577 56.688 56.100 0.018 0.000 1.018 114 R CB 0.033 30.340 30.300 0.012 0.000 0.888 114 R HN 0.377 nan 8.270 nan 0.000 0.471 115 K N 0.229 120.646 120.400 0.028 0.000 2.387 115 K HA 0.223 4.540 4.320 -0.005 0.000 0.203 115 K C -0.091 176.543 176.600 0.057 0.000 1.030 115 K CA -0.124 56.185 56.287 0.036 0.000 1.099 115 K CB 0.717 33.234 32.500 0.028 0.000 0.863 115 K HN 0.032 nan 8.250 nan 0.000 0.529 116 L N 0.889 122.150 121.223 0.064 0.000 2.417 116 L HA 0.367 4.704 4.340 -0.005 0.000 0.268 116 L C 0.668 177.599 176.870 0.101 0.000 1.158 116 L CA -0.064 54.833 54.840 0.094 0.000 0.819 116 L CB 1.024 43.140 42.059 0.095 0.000 1.112 116 L HN 0.215 nan 8.230 nan 0.000 0.458 117 G N 1.390 110.272 108.800 0.136 0.000 2.313 117 G HA2 0.313 4.270 3.960 -0.005 0.000 0.296 117 G HA3 0.313 4.270 3.960 -0.005 0.000 0.296 117 G C -2.341 172.680 174.900 0.202 0.000 1.356 117 G CA -0.729 44.432 45.100 0.103 0.000 0.833 117 G HN 0.694 nan 8.290 nan 0.000 0.552 118 W N -0.519 120.776 121.300 -0.008 0.000 2.975 118 W HA 0.761 5.419 4.660 -0.003 0.000 0.342 118 W C -1.217 175.235 176.519 -0.111 0.000 1.168 118 W CA -1.391 55.934 57.345 -0.033 0.000 1.141 118 W CB 1.042 30.505 29.460 0.005 0.000 1.445 118 W HN 0.481 nan 8.180 nan 0.000 0.560 119 V N 3.170 123.104 119.914 0.032 0.000 2.439 119 V HA 0.296 4.413 4.120 -0.005 0.000 0.282 119 V C -0.339 175.760 176.094 0.009 0.000 1.039 119 V CA -0.671 61.507 62.300 -0.204 0.000 0.913 119 V CB 1.113 32.651 31.823 -0.475 0.000 0.983 119 V HN 0.406 nan 8.190 nan 0.000 0.460 120 L N 5.205 126.332 121.223 -0.160 0.000 2.313 120 L HA 0.765 5.102 4.340 -0.005 0.000 0.283 120 L C -0.112 176.739 176.870 -0.032 0.000 1.013 120 L CA 0.752 55.576 54.840 -0.027 0.000 0.816 120 L CB 1.805 43.736 42.059 -0.214 0.000 1.236 120 L HN 0.662 nan 8.230 nan 0.000 0.419 121 S N 2.080 117.805 115.700 0.042 0.000 2.570 121 S HA 0.854 5.321 4.470 -0.005 0.000 0.286 121 S C -1.073 173.547 174.600 0.034 0.000 1.099 121 S CA -0.647 57.564 58.200 0.018 0.000 0.913 121 S CB 1.895 65.112 63.200 0.029 0.000 1.085 121 S HN 0.805 nan 8.310 nan 0.000 0.480 122 S N 1.315 117.023 115.700 0.013 0.000 2.536 122 S HA 0.749 5.216 4.470 -0.005 0.000 0.287 122 S C -1.203 173.404 174.600 0.011 0.000 1.101 122 S CA -0.900 57.310 58.200 0.018 0.000 0.950 122 S CB 1.638 64.843 63.200 0.008 0.000 1.056 122 S HN 0.679 nan 8.310 nan 0.000 0.481 123 K N 2.155 122.563 120.400 0.013 0.000 2.578 123 K HA 0.302 4.619 4.320 -0.005 0.000 0.250 123 K C -1.542 175.061 176.600 0.006 0.000 0.955 123 K CA -0.363 55.929 56.287 0.008 0.000 0.825 123 K CB 1.334 33.840 32.500 0.011 0.000 1.151 123 K HN 0.844 nan 8.250 nan 0.000 0.432 124 N N 3.371 122.073 118.700 0.004 0.000 2.422 124 N HA 0.197 4.934 4.740 -0.005 0.000 0.266 124 N C 0.565 176.076 175.510 0.001 0.000 1.007 124 N CA 0.833 53.884 53.050 0.002 0.000 0.941 124 N CB 1.063 39.552 38.487 0.003 0.000 1.115 124 N HN 0.926 nan 8.380 nan 0.000 0.492 125 G N 2.926 111.726 108.800 0.000 0.000 2.690 125 G HA2 -0.414 3.543 3.960 -0.005 0.000 0.334 125 G HA3 -0.414 3.543 3.960 -0.005 0.000 0.334 125 G C 0.791 175.691 174.900 0.000 0.000 1.250 125 G CA 1.220 46.320 45.100 -0.000 0.000 0.994 125 G HN 0.553 nan 8.290 nan 0.000 0.549 126 T N 2.123 116.677 114.554 0.000 0.000 3.051 126 T HA 0.222 4.569 4.350 -0.005 0.000 0.255 126 T C 1.436 176.137 174.700 0.001 0.000 1.085 126 T CA 1.064 63.164 62.100 0.001 0.000 1.109 126 T CB 0.037 68.905 68.868 0.000 0.000 0.921 126 T HN 0.555 nan 8.240 nan 0.000 0.488 127 R N 2.748 123.248 120.500 0.001 0.000 2.861 127 R HA 0.212 4.549 4.340 -0.005 0.000 0.268 127 R C 0.210 176.511 176.300 0.002 0.000 1.027 127 R CA -0.079 56.021 56.100 0.001 0.000 1.163 127 R CB 0.021 30.321 30.300 -0.000 0.000 1.060 127 R HN 0.161 nan 8.270 nan 0.000 0.483 128 N N 1.479 120.180 118.700 0.002 0.000 2.503 128 N HA 0.033 4.770 4.740 -0.005 0.000 0.267 128 N C -0.599 174.913 175.510 0.003 0.000 1.214 128 N CA -0.225 52.827 53.050 0.003 0.000 0.959 128 N CB 0.391 38.880 38.487 0.003 0.000 1.142 128 N HN 0.420 nan 8.380 nan 0.000 0.455 129 E N 0.670 120.875 120.200 0.007 0.000 2.465 129 E HA 0.196 4.543 4.350 -0.005 0.000 0.260 129 E C 0.275 176.875 176.600 -0.000 0.000 0.980 129 E CA 0.260 56.664 56.400 0.007 0.000 0.927 129 E CB 0.151 29.861 29.700 0.016 0.000 0.934 129 E HN 0.494 nan 8.360 nan 0.000 0.459 130 K N 1.748 122.144 120.400 -0.007 0.000 2.185 130 K HA 0.464 4.781 4.320 -0.005 0.000 0.269 130 K C -0.417 176.165 176.600 -0.030 0.000 0.987 130 K CA -0.696 55.580 56.287 -0.019 0.000 0.865 130 K CB 1.749 34.235 32.500 -0.023 0.000 1.090 130 K HN 0.414 nan 8.250 nan 0.000 0.450 131 S N 1.340 117.014 115.700 -0.044 0.000 2.568 131 S HA 0.715 5.182 4.470 -0.005 0.000 0.293 131 S C -1.038 173.500 174.600 -0.104 0.000 1.089 131 S CA -0.553 57.604 58.200 -0.071 0.000 0.945 131 S CB 1.604 64.763 63.200 -0.069 0.000 1.077 131 S HN 0.696 nan 8.310 nan 0.000 0.485 132 Q N 0.704 120.414 119.800 -0.150 0.000 2.501 132 Q HA 0.479 4.816 4.340 -0.005 0.000 0.288 132 Q C -1.454 174.390 176.000 -0.261 0.000 1.051 132 Q CA -0.816 54.878 55.803 -0.182 0.000 0.788 132 Q CB 1.473 30.104 28.738 -0.179 0.000 1.469 132 Q HN 0.534 nan 8.270 nan 0.000 0.416 133 Q N 0.368 120.010 119.800 -0.263 0.000 2.290 133 Q HA 0.534 4.871 4.340 -0.005 0.000 0.259 133 Q C -0.977 174.781 176.000 -0.404 0.000 0.941 133 Q CA -0.671 54.938 55.803 -0.325 0.000 0.912 133 Q CB 1.810 30.414 28.738 -0.224 0.000 1.244 133 Q HN 0.296 nan 8.270 nan 0.000 0.441 134 V N 4.122 123.642 119.914 -0.657 0.000 2.334 134 V HA 0.211 4.328 4.120 -0.005 0.000 0.267 134 V C 0.201 176.001 176.094 -0.490 0.000 1.040 134 V CA -0.332 61.521 62.300 -0.745 0.000 0.866 134 V CB 0.256 31.179 31.823 -1.500 0.000 1.019 134 V HN 0.616 nan 8.190 nan 0.000 0.468 135 K N 1.829 122.080 120.400 -0.249 0.000 2.267 135 K HA 0.403 4.720 4.320 -0.005 0.000 0.236 135 K C 0.225 176.814 176.600 -0.017 0.000 1.030 135 K CA -0.901 55.332 56.287 -0.090 0.000 0.930 135 K CB 0.984 33.454 32.500 -0.050 0.000 1.182 135 K HN 0.729 nan 8.250 nan 0.000 0.474 136 H N 0.309 119.374 119.070 -0.007 0.000 3.001 136 H HA -0.053 4.500 4.556 -0.005 0.000 0.334 136 H C 0.349 175.677 175.328 -0.001 0.000 1.034 136 H CA 1.358 57.417 56.048 0.018 0.000 1.420 136 H CB 0.482 30.259 29.762 0.025 0.000 1.405 136 H HN 0.765 nan 8.280 nan 0.000 0.593 137 A N 3.929 126.306 122.820 -0.739 0.000 3.021 137 A HA -0.223 4.095 4.320 -0.005 0.000 0.257 137 A C 0.185 177.629 177.584 -0.234 0.000 1.277 137 A CA 1.178 52.891 52.037 -0.541 0.000 1.012 137 A CB -1.799 16.882 19.000 -0.531 0.000 1.147 137 A HN 0.775 nan 8.150 nan 0.000 0.861 138 D N -0.001 120.291 120.400 -0.180 0.000 2.377 138 D HA 0.503 5.140 4.640 -0.005 0.000 0.245 138 D C 0.391 176.623 176.300 -0.113 0.000 1.196 138 D CA 0.337 54.252 54.000 -0.141 0.000 0.962 138 D CB 0.480 41.177 40.800 -0.171 0.000 1.127 138 D HN 0.611 nan 8.370 nan 0.000 0.471 139 E N -0.109 120.028 120.200 -0.106 0.000 2.234 139 E HA 0.473 4.820 4.350 -0.005 0.000 0.266 139 E C -1.704 174.840 176.600 -0.094 0.000 0.877 139 E CA -0.736 55.618 56.400 -0.075 0.000 0.758 139 E CB 1.479 31.140 29.700 -0.065 0.000 1.170 139 E HN 0.039 nan 8.360 nan 0.000 0.415 140 V N 5.212 125.094 119.914 -0.055 0.000 2.378 140 V HA 0.337 4.454 4.120 -0.005 0.000 0.288 140 V C -0.690 175.326 176.094 -0.130 0.000 1.016 140 V CA -0.823 61.401 62.300 -0.127 0.000 0.840 140 V CB 1.249 33.053 31.823 -0.032 0.000 0.994 140 V HN 0.586 nan 8.190 nan 0.000 0.431 141 L N 6.172 127.252 121.223 -0.237 0.000 2.287 141 L HA 0.668 5.005 4.340 -0.005 0.000 0.287 141 L C -1.029 175.665 176.870 -0.293 0.000 1.022 141 L CA 0.024 54.780 54.840 -0.140 0.000 0.814 141 L CB 0.992 43.000 42.059 -0.086 0.000 1.217 141 L HN 0.444 nan 8.230 nan 0.000 0.420 142 F N 3.430 123.403 119.950 0.037 0.000 2.385 142 F HA 0.660 5.184 4.527 -0.004 0.000 0.360 142 F C 0.837 176.655 175.800 0.029 0.000 1.122 142 F CA -0.031 58.010 58.000 0.068 0.000 1.090 142 F CB 1.148 40.208 39.000 0.100 0.000 1.150 142 F HN 0.614 nan 8.300 nan 0.000 0.472 143 E N 1.737 122.028 120.200 0.153 0.000 2.187 143 E HA 0.697 5.044 4.350 -0.005 0.000 0.268 143 E C -0.430 176.236 176.600 0.110 0.000 0.896 143 E CA -0.890 55.565 56.400 0.091 0.000 0.766 143 E CB 1.720 31.443 29.700 0.039 0.000 1.142 143 E HN 0.851 nan 8.360 nan 0.000 0.408 144 G N 1.634 110.480 108.800 0.078 0.000 2.368 144 G HA2 0.582 4.539 3.960 -0.005 0.000 0.320 144 G HA3 0.582 4.539 3.960 -0.005 0.000 0.320 144 G C 0.004 174.936 174.900 0.053 0.000 1.158 144 G CA -0.310 44.839 45.100 0.082 0.000 0.912 144 G HN 0.749 nan 8.290 nan 0.000 0.456 145 K N 0.543 120.975 120.400 0.053 0.000 2.250 145 K HA 0.747 5.064 4.320 -0.005 0.000 0.261 145 K C 0.612 177.234 176.600 0.037 0.000 1.047 145 K CA -0.618 55.691 56.287 0.037 0.000 0.884 145 K CB 0.975 33.491 32.500 0.027 0.000 1.476 145 K HN 1.349 nan 8.250 nan 0.000 0.445 146 G N -0.557 108.259 108.800 0.027 0.000 2.356 146 G HA2 0.011 3.968 3.960 -0.005 0.000 0.296 146 G HA3 0.011 3.968 3.960 -0.005 0.000 0.296 146 G C 0.872 175.790 174.900 0.029 0.000 1.022 146 G CA 1.004 46.119 45.100 0.025 0.000 0.961 146 G HN 1.753 nan 8.290 nan 0.000 0.510 147 G N -3.521 105.297 108.800 0.029 0.000 2.176 147 G HA2 0.041 3.998 3.960 -0.005 0.000 0.232 147 G HA3 0.041 3.998 3.960 -0.005 0.000 0.232 147 G C 0.211 175.136 174.900 0.041 0.000 0.986 147 G CA 0.308 45.427 45.100 0.030 0.000 0.643 147 G HN 1.636 nan 8.290 nan 0.000 0.522 148 V N 0.883 120.829 119.914 0.053 0.000 2.495 148 V HA 0.650 4.767 4.120 -0.005 0.000 0.298 148 V C 0.229 176.363 176.094 0.068 0.000 1.031 148 V CA -0.648 61.698 62.300 0.077 0.000 0.871 148 V CB 1.846 33.736 31.823 0.112 0.000 0.988 148 V HN 0.379 nan 8.190 nan 0.000 0.432 149 Q N 2.575 122.411 119.800 0.060 0.000 2.293 149 Q HA 0.723 5.060 4.340 -0.005 0.000 0.261 149 Q C -1.624 174.364 176.000 -0.020 0.000 0.960 149 Q CA -0.426 55.389 55.803 0.020 0.000 0.882 149 Q CB 2.107 30.850 28.738 0.009 0.000 1.275 149 Q HN 0.619 nan 8.270 nan 0.000 0.445 150 V N 3.254 123.125 119.914 -0.072 0.000 2.577 150 V HA 0.537 4.654 4.120 -0.005 0.000 0.303 150 V C -0.360 175.629 176.094 -0.175 0.000 1.042 150 V CA -0.552 61.616 62.300 -0.221 0.000 0.872 150 V CB 1.826 33.539 31.823 -0.182 0.000 0.998 150 V HN 0.984 nan 8.190 nan 0.000 0.423 151 T N 0.808 115.227 114.554 -0.225 0.000 2.901 151 T HA 0.891 5.238 4.350 -0.005 0.000 0.293 151 T C -0.414 174.194 174.700 -0.153 0.000 1.084 151 T CA -0.680 61.338 62.100 -0.138 0.000 1.008 151 T CB 2.121 70.932 68.868 -0.095 0.000 1.170 151 T HN 0.854 nan 8.240 nan 0.000 0.509 152 S N -0.094 115.554 115.700 -0.087 0.000 2.588 152 S HA 0.894 5.362 4.470 -0.005 0.000 0.275 152 S C -0.638 173.946 174.600 -0.026 0.000 1.130 152 S CA -0.701 57.461 58.200 -0.063 0.000 0.855 152 S CB 1.697 64.873 63.200 -0.040 0.000 1.116 152 S HN 1.478 nan 8.310 nan 0.000 0.472 153 T N -1.461 113.088 114.554 -0.008 0.000 2.896 153 T HA 0.830 5.177 4.350 -0.005 0.000 0.297 153 T C -0.773 173.950 174.700 0.038 0.000 1.108 153 T CA -0.649 61.454 62.100 0.006 0.000 1.004 153 T CB 1.644 70.506 68.868 -0.010 0.000 1.159 153 T HN 0.681 nan 8.240 nan 0.000 0.499 154 S N 0.913 116.638 115.700 0.041 0.000 2.541 154 S HA 0.727 5.194 4.470 -0.005 0.000 0.280 154 S C -1.643 172.947 174.600 -0.016 0.000 1.112 154 S CA -0.707 57.525 58.200 0.053 0.000 0.925 154 S CB 1.628 64.940 63.200 0.188 0.000 1.067 154 S HN 0.910 nan 8.310 nan 0.000 0.479 155 E N 2.512 122.657 120.200 -0.090 0.000 2.415 155 E HA 0.143 4.490 4.350 -0.005 0.000 0.302 155 E C -1.273 175.256 176.600 -0.118 0.000 0.907 155 E CA -0.258 56.096 56.400 -0.077 0.000 0.798 155 E CB 0.383 30.050 29.700 -0.055 0.000 1.315 155 E HN 0.890 nan 8.360 nan 0.000 0.396 156 N N 3.229 121.878 118.700 -0.086 0.000 2.696 156 N HA -0.257 4.480 4.740 -0.005 0.000 0.256 156 N C 0.680 176.110 175.510 -0.133 0.000 1.031 156 N CA 0.777 53.779 53.050 -0.080 0.000 0.730 156 N CB -0.952 37.500 38.487 -0.059 0.000 0.894 156 N HN 0.923 nan 8.380 nan 0.000 0.544 157 G N -0.467 108.219 108.800 -0.189 0.000 2.175 157 G HA2 -0.378 3.580 3.960 -0.005 0.000 0.265 157 G HA3 -0.378 3.580 3.960 -0.005 0.000 0.265 157 G C 0.095 174.699 174.900 -0.493 0.000 0.979 157 G CA 1.065 46.014 45.100 -0.253 0.000 0.663 157 G HN 0.501 nan 8.290 nan 0.000 0.533 158 K N 1.028 121.116 120.400 -0.520 0.000 2.367 158 K HA 0.622 4.939 4.320 -0.005 0.000 0.263 158 K C -0.390 175.937 176.600 -0.456 0.000 1.000 158 K CA -0.965 55.085 56.287 -0.395 0.000 0.891 158 K CB 0.171 32.561 32.500 -0.182 0.000 1.117 158 K HN 0.451 nan 8.250 nan 0.000 0.443 159 H N 0.890 119.949 119.070 -0.019 0.000 2.469 159 H HA 0.509 5.063 4.556 -0.004 0.000 0.342 159 H C -0.679 174.626 175.328 -0.039 0.000 1.115 159 H CA -0.779 55.256 56.048 -0.022 0.000 1.204 159 H CB 1.992 31.748 29.762 -0.011 0.000 1.492 159 H HN 0.448 nan 8.280 nan 0.000 0.499 160 T N 4.233 118.820 114.554 0.055 0.000 2.841 160 T HA 0.348 4.695 4.350 -0.005 0.000 0.285 160 T C -0.329 174.337 174.700 -0.057 0.000 0.991 160 T CA -0.728 61.367 62.100 -0.008 0.000 0.966 160 T CB 0.671 69.526 68.868 -0.021 0.000 0.962 160 T HN 0.336 nan 8.240 nan 0.000 0.438 161 I N 3.475 123.980 120.570 -0.109 0.000 2.354 161 I HA 0.398 4.565 4.170 -0.005 0.000 0.292 161 I C 0.335 176.288 176.117 -0.274 0.000 0.989 161 I CA -0.502 60.646 61.300 -0.253 0.000 1.188 161 I CB 1.324 39.089 38.000 -0.392 0.000 1.342 161 I HN 0.547 nan 8.210 nan 0.000 0.457 162 T N 6.623 120.942 114.554 -0.391 0.000 2.829 162 T HA 0.629 4.976 4.350 -0.005 0.000 0.280 162 T C -0.620 173.819 174.700 -0.435 0.000 0.999 162 T CA -0.303 61.653 62.100 -0.240 0.000 0.983 162 T CB 1.075 69.874 68.868 -0.115 0.000 0.968 162 T HN 0.116 nan 8.240 nan 0.000 0.446 163 F N 1.854 121.790 119.950 -0.022 0.000 2.482 163 F HA 0.783 5.307 4.527 -0.005 0.000 0.331 163 F C 0.433 176.232 175.800 -0.002 0.000 1.115 163 F CA -0.713 57.283 58.000 -0.007 0.000 0.955 163 F CB 1.610 40.606 39.000 -0.006 0.000 1.136 163 F HN 0.740 nan 8.300 nan 0.000 0.452 164 A N 2.254 125.159 122.820 0.142 0.000 2.583 164 A HA 0.845 5.162 4.320 -0.005 0.000 0.289 164 A C -1.496 176.134 177.584 0.076 0.000 1.151 164 A CA -0.670 51.419 52.037 0.087 0.000 0.695 164 A CB 1.043 20.068 19.000 0.042 0.000 1.290 164 A HN 0.505 nan 8.150 nan 0.000 0.419 165 L N 0.000 121.255 121.223 0.053 0.000 2.949 165 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 165 L CA 0.000 54.866 54.840 0.043 0.000 0.813 165 L CB 0.000 42.079 42.059 0.033 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502