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 1gxc_1_J DATA FIRST_RESID 92 DATA SEQUENCE PWARLWALQD GFANLECVND NYWFGRDKSC EYCFDEPLLK RTDKYRTYSK DATA SEQUENCE KHFRIFREVG PKNSYIAYIE DHSGNGTFVN TELVGKGKRR PLNNNSEIAL DATA SEQUENCE SLSRNKVFVF FDLTVD 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 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P C 0.000 177.334 177.300 0.057 0.000 1.155 92 P CA 0.000 63.111 63.100 0.019 0.000 0.800 92 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 93 W N 1.351 122.633 121.300 -0.030 0.000 2.868 93 W HA 0.699 5.359 4.660 -0.000 0.000 0.320 93 W C -0.499 175.970 176.519 -0.084 0.000 1.076 93 W CA 0.232 57.552 57.345 -0.043 0.000 1.576 93 W CB 0.100 29.530 29.460 -0.050 0.000 1.030 93 W HN 0.536 nan 8.180 nan 0.000 0.558 94 A N 1.563 123.997 122.820 -0.644 0.000 2.587 94 A HA 0.793 5.113 4.320 -0.000 0.000 0.293 94 A C -1.433 175.786 177.584 -0.608 0.000 1.087 94 A CA -0.987 50.628 52.037 -0.704 0.000 0.692 94 A CB 2.166 20.565 19.000 -1.002 0.000 1.291 94 A HN 0.137 nan 8.150 nan 0.000 0.407 95 R N 1.005 121.189 120.500 -0.526 0.000 2.621 95 R HA 0.660 5.000 4.340 -0.000 0.000 0.284 95 R C -2.010 174.130 176.300 -0.266 0.000 0.998 95 R CA -0.599 55.327 56.100 -0.290 0.000 0.895 95 R CB 1.366 31.604 30.300 -0.103 0.000 1.195 95 R HN 0.701 nan 8.270 nan 0.000 0.450 96 L N 3.842 124.966 121.223 -0.165 0.000 2.296 96 L HA 0.421 4.761 4.340 -0.000 0.000 0.286 96 L C -0.998 175.962 176.870 0.150 0.000 1.023 96 L CA -0.750 54.019 54.840 -0.118 0.000 0.812 96 L CB 1.399 43.251 42.059 -0.345 0.000 1.223 96 L HN 0.610 nan 8.230 nan 0.000 0.421 97 W N 4.533 125.826 121.300 -0.011 0.000 2.291 97 W HA 0.566 5.226 4.660 -0.000 0.000 0.312 97 W C -0.034 176.592 176.519 0.179 0.000 1.061 97 W CA -1.412 55.994 57.345 0.102 0.000 1.296 97 W CB 1.112 30.637 29.460 0.108 0.000 1.223 97 W HN 0.512 nan 8.180 nan 0.000 0.421 98 A N 6.451 129.450 122.820 0.297 0.000 2.492 98 A HA 0.251 4.571 4.320 -0.000 0.000 0.254 98 A C 0.364 177.757 177.584 -0.318 0.000 1.091 98 A CA 0.135 52.236 52.037 0.106 0.000 0.768 98 A CB 0.352 19.534 19.000 0.302 0.000 1.028 98 A HN 0.819 nan 8.150 nan 0.000 0.498 99 L N 1.161 122.140 121.223 -0.407 0.000 2.640 99 L HA 0.207 4.547 4.340 -0.000 0.000 0.230 99 L C 0.845 177.547 176.870 -0.279 0.000 1.123 99 L CA 0.383 54.938 54.840 -0.475 0.000 0.900 99 L CB -0.176 41.605 42.059 -0.464 0.000 1.146 99 L HN 0.742 nan 8.230 nan 0.000 0.484 100 Q N -0.124 119.578 119.800 -0.164 0.000 2.372 100 Q HA 0.263 4.603 4.340 -0.000 0.000 0.273 100 Q C -1.174 174.901 176.000 0.125 0.000 1.078 100 Q CA -0.803 54.988 55.803 -0.019 0.000 0.806 100 Q CB 2.729 31.477 28.738 0.016 0.000 1.332 100 Q HN 0.004 nan 8.270 nan 0.000 0.435 101 D N 0.371 120.824 120.400 0.087 0.000 2.414 101 D HA 0.214 4.853 4.640 -0.000 0.000 0.242 101 D C 0.898 177.258 176.300 0.099 0.000 1.129 101 D CA 1.564 55.617 54.000 0.087 0.000 0.885 101 D CB 1.279 42.103 40.800 0.040 0.000 1.198 101 D HN 0.886 nan 8.370 nan 0.000 0.437 102 G N 1.208 110.041 108.800 0.056 0.000 2.211 102 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.201 102 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.201 102 G C -0.072 174.682 174.900 -0.244 0.000 0.997 102 G CA -0.547 44.481 45.100 -0.121 0.000 0.652 102 G HN 0.392 nan 8.290 nan 0.000 0.500 103 F N 1.254 121.295 119.950 0.151 0.000 2.551 103 F HA 0.802 5.329 4.527 -0.000 0.000 0.316 103 F C 0.499 176.515 175.800 0.360 0.000 1.089 103 F CA -0.398 57.799 58.000 0.327 0.000 0.915 103 F CB 2.195 41.356 39.000 0.268 0.000 1.186 103 F HN 0.289 nan 8.300 nan 0.000 0.456 104 A N 2.522 125.721 122.820 0.632 0.000 2.295 104 A HA 0.490 4.810 4.320 -0.000 0.000 0.318 104 A C -0.254 177.681 177.584 0.585 0.000 1.134 104 A CA -0.730 51.573 52.037 0.444 0.000 0.827 104 A CB 0.412 19.549 19.000 0.229 0.000 1.136 104 A HN 0.914 nan 8.150 nan 0.000 0.493 105 N N -0.973 117.968 118.700 0.402 0.000 2.371 105 N HA 0.402 5.142 4.740 -0.000 0.000 0.243 105 N C -0.937 174.742 175.510 0.283 0.000 1.287 105 N CA -0.096 53.161 53.050 0.345 0.000 0.911 105 N CB 0.545 39.192 38.487 0.268 0.000 1.142 105 N HN 0.483 nan 8.380 nan 0.000 0.451 106 L N 0.364 121.674 121.223 0.146 0.000 2.464 106 L HA 0.309 4.649 4.340 -0.000 0.000 0.266 106 L C -1.335 175.462 176.870 -0.122 0.000 0.965 106 L CA -0.388 54.479 54.840 0.044 0.000 0.833 106 L CB 1.999 44.085 42.059 0.044 0.000 1.296 106 L HN 0.472 nan 8.230 nan 0.000 0.405 107 E N 4.006 124.120 120.200 -0.144 0.000 2.109 107 E HA 0.298 4.648 4.350 -0.000 0.000 0.278 107 E C -1.077 175.299 176.600 -0.374 0.000 0.954 107 E CA -0.559 55.703 56.400 -0.230 0.000 0.779 107 E CB 1.172 30.797 29.700 -0.125 0.000 1.093 107 E HN 0.623 nan 8.360 nan 0.000 0.401 108 C N 3.952 122.862 119.300 -0.650 0.000 2.442 108 C HA 0.140 4.600 4.460 -0.000 0.000 0.362 108 C C 1.702 176.341 174.990 -0.586 0.000 1.242 108 C CA -0.454 58.028 59.018 -0.894 0.000 1.741 108 C CB -0.581 26.235 27.740 -1.539 0.000 2.378 108 C HN 0.646 nan 8.230 nan 0.000 0.549 109 V N 3.261 123.241 119.914 0.109 0.000 2.721 109 V HA 0.053 4.173 4.120 -0.000 0.000 0.236 109 V C 1.140 177.566 176.094 0.553 0.000 1.116 109 V CA 0.901 63.379 62.300 0.297 0.000 1.148 109 V CB -0.328 31.622 31.823 0.212 0.000 0.886 109 V HN 0.725 nan 8.190 nan 0.000 0.490 110 N N 1.379 120.378 118.700 0.499 0.000 2.317 110 N HA 0.140 4.880 4.740 -0.000 0.000 0.245 110 N C 0.758 176.546 175.510 0.463 0.000 1.294 110 N CA 0.781 54.002 53.050 0.285 0.000 0.924 110 N CB 0.144 38.586 38.487 -0.074 0.000 1.186 110 N HN 0.439 nan 8.380 nan 0.000 0.495 111 D N -1.164 119.366 120.400 0.217 0.000 2.355 111 D HA -0.036 4.604 4.640 -0.000 0.000 0.218 111 D C 0.334 176.807 176.300 0.288 0.000 1.004 111 D CA 0.374 54.493 54.000 0.199 0.000 0.880 111 D CB -0.019 40.831 40.800 0.084 0.000 0.911 111 D HN 0.456 nan 8.370 nan 0.000 0.528 112 N N -1.192 117.609 118.700 0.168 0.000 2.431 112 N HA 0.364 5.104 4.740 -0.000 0.000 0.275 112 N C -2.313 173.105 175.510 -0.153 0.000 1.091 112 N CA -0.267 52.864 53.050 0.134 0.000 0.922 112 N CB 1.819 40.301 38.487 -0.007 0.000 1.666 112 N HN 0.119 nan 8.380 nan 0.000 0.484 113 Y N 1.040 121.367 120.300 0.045 0.000 2.421 113 Y HA 0.433 4.983 4.550 -0.000 0.000 0.339 113 Y C -0.948 174.807 175.900 -0.241 0.000 0.996 113 Y CA -0.600 57.442 58.100 -0.096 0.000 1.046 113 Y CB 1.372 39.745 38.460 -0.145 0.000 1.226 113 Y HN 0.394 nan 8.280 nan 0.000 0.445 114 W N 3.692 124.903 121.300 -0.148 0.000 2.469 114 W HA 0.646 5.306 4.660 -0.000 0.000 0.320 114 W C -1.294 174.960 176.519 -0.441 0.000 1.086 114 W CA -0.540 56.712 57.345 -0.156 0.000 1.211 114 W CB 1.002 30.398 29.460 -0.106 0.000 1.298 114 W HN 0.264 nan 8.180 nan 0.000 0.525 115 F N 2.521 122.426 119.950 -0.074 0.000 2.467 115 F HA 0.824 5.351 4.527 0.000 0.000 0.336 115 F C 0.776 176.414 175.800 -0.269 0.000 1.123 115 F CA -0.713 57.089 58.000 -0.329 0.000 0.964 115 F CB 1.617 40.110 39.000 -0.845 0.000 1.136 115 F HN 0.447 nan 8.300 nan 0.000 0.447 116 G N 2.392 110.886 108.800 -0.511 0.000 2.317 116 G HA2 0.172 4.132 3.960 -0.000 0.000 0.293 116 G HA3 0.172 4.132 3.960 -0.000 0.000 0.293 116 G C -0.240 174.531 174.900 -0.215 0.000 1.287 116 G CA -0.989 43.968 45.100 -0.237 0.000 0.850 116 G HN 0.461 nan 8.290 nan 0.000 0.515 117 R N -0.509 120.061 120.500 0.118 0.000 2.161 117 R HA 0.082 4.422 4.340 -0.000 0.000 0.213 117 R C 0.311 176.662 176.300 0.085 0.000 1.055 117 R CA 0.113 56.320 56.100 0.178 0.000 0.996 117 R CB 0.090 30.516 30.300 0.211 0.000 0.901 117 R HN 0.492 nan 8.270 nan 0.000 0.456 118 D N 1.390 121.806 120.400 0.026 0.000 2.450 118 D HA -0.053 4.587 4.640 -0.000 0.000 0.247 118 D C 0.681 176.962 176.300 -0.033 0.000 1.162 118 D CA 0.281 54.272 54.000 -0.015 0.000 0.879 118 D CB 0.983 41.743 40.800 -0.068 0.000 1.163 118 D HN -0.130 nan 8.370 nan 0.000 0.472 119 K N 1.147 121.534 120.400 -0.021 0.000 2.286 119 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 119 K C 1.402 177.971 176.600 -0.052 0.000 1.045 119 K CA 0.529 56.799 56.287 -0.028 0.000 0.935 119 K CB -0.378 32.112 32.500 -0.018 0.000 0.737 119 K HN 0.377 nan 8.250 nan 0.000 0.460 120 S N -0.239 115.417 115.700 -0.073 0.000 2.859 120 S HA 0.085 4.555 4.470 -0.000 0.000 0.245 120 S C 0.344 174.882 174.600 -0.103 0.000 1.008 120 S CA -0.718 57.426 58.200 -0.093 0.000 1.089 120 S CB -0.809 62.315 63.200 -0.126 0.000 0.798 120 S HN 0.086 nan 8.310 nan 0.000 0.477 121 C N 1.758 121.012 119.300 -0.077 0.000 2.322 121 C HA 0.459 4.919 4.460 -0.000 0.000 0.324 121 C C 1.511 176.473 174.990 -0.048 0.000 1.284 121 C CA -0.593 58.397 59.018 -0.046 0.000 1.606 121 C CB 0.980 28.677 27.740 -0.072 0.000 2.251 121 C HN 0.623 nan 8.230 nan 0.000 0.502 122 E N 0.907 121.096 120.200 -0.018 0.000 2.233 122 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 122 E C -0.179 176.418 176.600 -0.005 0.000 1.004 122 E CA 1.463 57.858 56.400 -0.008 0.000 0.819 122 E CB -0.022 29.678 29.700 0.000 0.000 0.738 122 E HN 0.739 nan 8.360 nan 0.000 0.478 123 Y N -0.678 119.452 120.300 -0.282 0.000 2.327 123 Y HA 0.349 4.899 4.550 -0.000 0.000 0.325 123 Y C -1.316 174.442 175.900 -0.237 0.000 0.999 123 Y CA -1.239 56.697 58.100 -0.274 0.000 1.195 123 Y CB 1.115 39.217 38.460 -0.596 0.000 1.132 123 Y HN -0.116 nan 8.280 nan 0.000 0.455 124 C N 7.529 126.671 119.300 -0.264 0.000 2.351 124 C HA 0.514 4.974 4.460 -0.000 0.000 0.326 124 C C -0.427 174.574 174.990 0.019 0.000 1.272 124 C CA -0.807 58.121 59.018 -0.150 0.000 1.650 124 C CB -0.487 27.200 27.740 -0.088 0.000 2.257 124 C HN 0.884 nan 8.230 nan 0.000 0.505 125 F N 4.870 124.997 119.950 0.296 0.000 2.541 125 F HA 0.225 4.752 4.527 -0.000 0.000 0.347 125 F C 0.762 176.689 175.800 0.211 0.000 1.242 125 F CA -0.100 58.087 58.000 0.312 0.000 1.123 125 F CB 0.288 39.588 39.000 0.499 0.000 1.354 125 F HN 0.761 nan 8.300 nan 0.000 0.621 126 D N -1.321 119.195 120.400 0.195 0.000 2.497 126 D HA -0.042 4.598 4.640 -0.000 0.000 0.256 126 D C 0.123 176.396 176.300 -0.046 0.000 1.273 126 D CA -0.266 53.769 54.000 0.058 0.000 0.812 126 D CB -0.160 40.670 40.800 0.050 0.000 1.190 126 D HN 0.065 nan 8.370 nan 0.000 0.524 127 E N 1.860 122.022 120.200 -0.063 0.000 2.694 127 E HA -0.021 4.329 4.350 -0.000 0.000 0.250 127 E C -1.413 175.111 176.600 -0.128 0.000 0.963 127 E CA -0.749 55.602 56.400 -0.082 0.000 0.949 127 E CB 1.111 30.763 29.700 -0.080 0.000 0.911 127 E HN 0.070 nan 8.360 nan 0.000 0.500 128 P HA -0.193 nan 4.420 nan 0.000 0.217 128 P C 1.439 178.657 177.300 -0.136 0.000 1.148 128 P CA 1.020 64.053 63.100 -0.112 0.000 0.834 128 P CB 0.078 31.736 31.700 -0.069 0.000 0.783 129 L N -2.238 118.914 121.223 -0.119 0.000 2.341 129 L HA 0.021 4.361 4.340 -0.000 0.000 0.214 129 L C 1.893 178.670 176.870 -0.154 0.000 1.115 129 L CA 0.906 55.680 54.840 -0.110 0.000 0.820 129 L CB -0.533 41.484 42.059 -0.069 0.000 0.944 129 L HN -0.108 nan 8.230 nan 0.000 0.452 130 L N 0.397 121.487 121.223 -0.222 0.000 2.131 130 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 130 L C 2.289 178.878 176.870 -0.469 0.000 1.087 130 L CA 1.607 56.273 54.840 -0.290 0.000 0.767 130 L CB -0.527 41.305 42.059 -0.378 0.000 0.917 130 L HN 0.145 nan 8.230 nan 0.000 0.441 131 K N -0.417 119.601 120.400 -0.638 0.000 2.520 131 K HA -0.078 4.242 4.320 -0.000 0.000 0.197 131 K C 1.304 177.647 176.600 -0.429 0.000 1.043 131 K CA 0.859 56.588 56.287 -0.930 0.000 0.944 131 K CB -0.057 32.111 32.500 -0.554 0.000 0.770 131 K HN 0.397 nan 8.250 nan 0.000 0.480 132 R N -0.454 119.900 120.500 -0.243 0.000 2.437 132 R HA 0.027 4.367 4.340 -0.000 0.000 0.257 132 R C 1.501 177.765 176.300 -0.060 0.000 0.927 132 R CA 0.583 56.618 56.100 -0.109 0.000 1.078 132 R CB 0.478 30.728 30.300 -0.084 0.000 1.161 132 R HN 0.170 nan 8.270 nan 0.000 0.529 133 T N -2.000 112.519 114.554 -0.059 0.000 3.148 133 T HA 0.008 4.358 4.350 -0.000 0.000 0.253 133 T C 0.509 175.204 174.700 -0.008 0.000 1.134 133 T CA 0.528 62.615 62.100 -0.022 0.000 1.051 133 T CB 0.084 68.945 68.868 -0.013 0.000 0.959 133 T HN 0.067 nan 8.240 nan 0.000 0.525 134 D N 0.927 121.337 120.400 0.015 0.000 3.732 134 D HA -0.205 4.435 4.640 -0.000 0.000 0.208 134 D C 1.176 177.430 176.300 -0.076 0.000 1.153 134 D CA 2.138 56.133 54.000 -0.010 0.000 2.311 134 D CB -1.357 39.432 40.800 -0.018 0.000 1.212 134 D HN 0.428 nan 8.370 nan 0.000 0.459 135 K N -0.281 120.051 120.400 -0.113 0.000 2.113 135 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 135 K C 2.131 178.346 176.600 -0.641 0.000 1.047 135 K CA 1.701 57.832 56.287 -0.260 0.000 0.928 135 K CB -0.348 32.054 32.500 -0.163 0.000 0.716 135 K HN 0.401 nan 8.250 nan 0.000 0.446 136 Y N 1.752 121.698 120.300 -0.590 0.000 2.228 136 Y HA -0.274 4.276 4.550 -0.000 0.000 0.285 136 Y C 1.716 177.393 175.900 -0.371 0.000 1.178 136 Y CA 1.501 59.248 58.100 -0.589 0.000 1.202 136 Y CB 0.063 38.417 38.460 -0.176 0.000 0.974 136 Y HN -0.035 nan 8.280 nan 0.000 0.527 137 R N -0.321 120.025 120.500 -0.257 0.000 2.237 137 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 137 R C 2.105 178.297 176.300 -0.180 0.000 1.080 137 R CA 1.364 57.352 56.100 -0.186 0.000 0.995 137 R CB -1.724 28.549 30.300 -0.046 0.000 0.875 137 R HN 0.600 nan 8.270 nan 0.000 0.462 138 T N -3.371 111.027 114.554 -0.259 0.000 3.107 138 T HA 0.120 4.470 4.350 -0.000 0.000 0.249 138 T C 0.736 175.551 174.700 0.191 0.000 1.096 138 T CA -0.240 61.830 62.100 -0.051 0.000 1.012 138 T CB -0.151 68.705 68.868 -0.021 0.000 0.977 138 T HN 0.129 nan 8.240 nan 0.000 0.527 139 Y N 1.886 122.231 120.300 0.075 0.000 2.319 139 Y HA 0.461 5.011 4.550 -0.000 0.000 0.328 139 Y C 1.004 177.088 175.900 0.307 0.000 1.133 139 Y CA -1.365 56.883 58.100 0.246 0.000 1.265 139 Y CB 0.912 39.429 38.460 0.095 0.000 1.218 139 Y HN 0.068 nan 8.280 nan 0.000 0.508 140 S N 2.076 118.214 115.700 0.730 0.000 2.632 140 S HA 0.089 4.559 4.470 -0.000 0.000 0.267 140 S C 1.069 175.875 174.600 0.343 0.000 1.276 140 S CA -0.816 57.618 58.200 0.391 0.000 0.998 140 S CB 1.206 64.551 63.200 0.242 0.000 0.953 140 S HN 0.644 nan 8.310 nan 0.000 0.547 141 K N 0.882 121.396 120.400 0.191 0.000 2.097 141 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 141 K C 0.118 176.787 176.600 0.115 0.000 1.049 141 K CA 1.162 57.525 56.287 0.125 0.000 0.933 141 K CB 0.032 32.563 32.500 0.052 0.000 0.717 141 K HN 0.316 nan 8.250 nan 0.000 0.442 142 K N 0.130 120.614 120.400 0.139 0.000 2.527 142 K HA 0.098 4.418 4.320 -0.000 0.000 0.240 142 K C -0.408 176.412 176.600 0.368 0.000 0.989 142 K CA -0.151 56.242 56.287 0.175 0.000 0.985 142 K CB 1.242 33.721 32.500 -0.034 0.000 1.221 142 K HN 0.081 nan 8.250 nan 0.000 0.458 143 H N 2.245 121.555 119.070 0.401 0.000 2.306 143 H HA 0.082 4.638 4.556 -0.000 0.000 0.307 143 H C 0.010 175.728 175.328 0.650 0.000 1.061 143 H CA 1.736 58.100 56.048 0.527 0.000 1.359 143 H CB 0.384 30.556 29.762 0.683 0.000 1.407 143 H HN 0.490 nan 8.280 nan 0.000 0.517 144 F N -1.381 118.954 119.950 0.641 0.000 2.817 144 F HA 0.496 5.023 4.527 0.000 0.000 0.317 144 F C -1.716 174.371 175.800 0.479 0.000 1.168 144 F CA -1.475 56.816 58.000 0.485 0.000 0.911 144 F CB 1.226 40.401 39.000 0.292 0.000 1.337 144 F HN 0.002 nan 8.300 nan 0.000 0.464 145 R N 1.481 122.175 120.500 0.324 0.000 2.698 145 R HA 0.835 5.175 4.340 -0.000 0.000 0.275 145 R C -2.252 174.252 176.300 0.339 0.000 1.001 145 R CA -0.928 55.236 56.100 0.106 0.000 0.896 145 R CB 2.378 32.277 30.300 -0.668 0.000 1.218 145 R HN 0.832 nan 8.270 nan 0.000 0.462 146 I N 3.371 124.198 120.570 0.428 0.000 2.465 146 I HA 0.553 4.723 4.170 -0.000 0.000 0.291 146 I C -1.023 175.377 176.117 0.472 0.000 1.014 146 I CA -0.966 60.527 61.300 0.321 0.000 1.093 146 I CB 1.573 39.763 38.000 0.316 0.000 1.267 146 I HN 0.693 nan 8.210 nan 0.000 0.431 147 F N 4.238 124.368 119.950 0.300 0.000 2.668 147 F HA 0.740 5.267 4.527 -0.000 0.000 0.309 147 F C -0.858 175.062 175.800 0.199 0.000 1.117 147 F CA -1.251 56.920 58.000 0.286 0.000 0.951 147 F CB 1.174 40.243 39.000 0.116 0.000 1.323 147 F HN 0.415 nan 8.300 nan 0.000 0.451 148 R N 0.767 121.351 120.500 0.141 0.000 2.720 148 R HA 0.839 5.179 4.340 -0.000 0.000 0.272 148 R C -1.447 174.963 176.300 0.184 0.000 0.991 148 R CA -0.711 55.302 56.100 -0.145 0.000 1.010 148 R CB 2.410 32.090 30.300 -1.033 0.000 1.141 148 R HN 0.910 nan 8.270 nan 0.000 0.494 149 E N 1.707 122.089 120.200 0.304 0.000 2.397 149 E HA 0.130 4.480 4.350 -0.000 0.000 0.293 149 E C -1.325 175.461 176.600 0.311 0.000 0.930 149 E CA -0.787 55.812 56.400 0.330 0.000 0.793 149 E CB 2.367 32.240 29.700 0.289 0.000 1.259 149 E HN 0.456 nan 8.360 nan 0.000 0.406 150 V N 3.561 123.584 119.914 0.182 0.000 2.506 150 V HA 0.099 4.219 4.120 -0.000 0.000 0.296 150 V C 0.998 177.122 176.094 0.051 0.000 1.004 150 V CA 1.280 63.580 62.300 -0.000 0.000 1.150 150 V CB 0.228 31.970 31.823 -0.135 0.000 0.911 150 V HN 0.677 nan 8.190 nan 0.000 0.476 151 G N 5.920 114.760 108.800 0.067 0.000 2.522 151 G HA2 0.466 4.426 3.960 -0.000 0.000 0.304 151 G HA3 0.466 4.426 3.960 -0.000 0.000 0.304 151 G C -1.519 173.400 174.900 0.032 0.000 1.210 151 G CA -1.011 44.138 45.100 0.082 0.000 0.960 151 G HN 0.575 nan 8.290 nan 0.000 0.497 152 P HA -0.086 nan 4.420 nan 0.000 0.214 152 P C 1.241 178.545 177.300 0.007 0.000 1.163 152 P CA 0.934 64.044 63.100 0.018 0.000 0.889 152 P CB 0.227 31.942 31.700 0.025 0.000 0.790 153 K N 1.525 121.931 120.400 0.011 0.000 3.120 153 K HA -0.012 4.308 4.320 -0.000 0.000 0.275 153 K C -0.047 176.548 176.600 -0.008 0.000 0.914 153 K CA 0.115 56.404 56.287 0.003 0.000 1.125 153 K CB -2.063 30.443 32.500 0.009 0.000 1.053 153 K HN 0.411 nan 8.250 nan 0.000 0.450 154 N N -0.158 118.530 118.700 -0.020 0.000 2.584 154 N HA -0.235 4.505 4.740 -0.000 0.000 0.291 154 N C -0.702 174.775 175.510 -0.055 0.000 1.203 154 N CA 0.999 54.023 53.050 -0.043 0.000 0.735 154 N CB -1.520 36.945 38.487 -0.037 0.000 0.936 154 N HN 0.387 nan 8.380 nan 0.000 0.549 155 S N -0.397 115.255 115.700 -0.080 0.000 2.655 155 S HA 0.469 4.939 4.470 -0.000 0.000 0.273 155 S C -1.583 172.961 174.600 -0.093 0.000 1.177 155 S CA -1.129 57.023 58.200 -0.079 0.000 0.918 155 S CB 1.265 64.464 63.200 -0.001 0.000 1.217 155 S HN 0.365 nan 8.310 nan 0.000 0.492 156 Y N 0.253 120.542 120.300 -0.019 0.000 2.328 156 Y HA 0.692 5.242 4.550 -0.000 0.000 0.336 156 Y C -0.627 175.251 175.900 -0.037 0.000 0.960 156 Y CA -0.881 57.190 58.100 -0.047 0.000 1.134 156 Y CB 1.436 39.827 38.460 -0.116 0.000 1.166 156 Y HN 0.497 nan 8.280 nan 0.000 0.464 157 I N 4.032 124.731 120.570 0.214 0.000 2.418 157 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 157 I C -0.347 175.768 176.117 -0.004 0.000 1.008 157 I CA -0.780 60.554 61.300 0.057 0.000 1.104 157 I CB 1.587 39.598 38.000 0.019 0.000 1.264 157 I HN 0.619 nan 8.210 nan 0.000 0.438 158 A N 6.648 129.386 122.820 -0.137 0.000 2.401 158 A HA 0.603 4.923 4.320 -0.000 0.000 0.259 158 A C -1.332 175.979 177.584 -0.455 0.000 1.103 158 A CA 0.245 52.194 52.037 -0.148 0.000 0.789 158 A CB 0.170 19.234 19.000 0.106 0.000 1.035 158 A HN 0.595 nan 8.150 nan 0.000 0.491 159 Y N 0.250 120.201 120.300 -0.582 0.000 2.570 159 Y HA 0.645 5.195 4.550 -0.000 0.000 0.345 159 Y C -0.078 175.381 175.900 -0.735 0.000 1.014 159 Y CA -0.793 56.894 58.100 -0.687 0.000 1.063 159 Y CB 2.018 39.992 38.460 -0.809 0.000 1.272 159 Y HN 0.670 nan 8.280 nan 0.000 0.477 160 I N 1.466 121.861 120.570 -0.291 0.000 2.509 160 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 160 I C -1.204 174.897 176.117 -0.027 0.000 1.020 160 I CA -0.503 60.700 61.300 -0.162 0.000 1.088 160 I CB 1.539 39.413 38.000 -0.209 0.000 1.267 160 I HN 0.743 nan 8.210 nan 0.000 0.430 161 E N 5.644 125.910 120.200 0.111 0.000 2.216 161 E HA 0.207 4.557 4.350 -0.000 0.000 0.260 161 E C -1.518 175.082 176.600 0.001 0.000 0.880 161 E CA -0.739 55.701 56.400 0.066 0.000 0.765 161 E CB 1.227 31.052 29.700 0.208 0.000 1.174 161 E HN 0.602 nan 8.360 nan 0.000 0.417 162 D N 1.838 122.168 120.400 -0.116 0.000 2.345 162 D HA 0.068 4.708 4.640 -0.000 0.000 0.247 162 D C -0.097 176.044 176.300 -0.265 0.000 1.108 162 D CA 0.292 54.252 54.000 -0.068 0.000 0.894 162 D CB 0.614 41.338 40.800 -0.126 0.000 1.203 162 D HN 0.548 nan 8.370 nan 0.000 0.430 163 H N 0.839 120.004 119.070 0.159 0.000 3.182 163 H HA 0.150 4.706 4.556 -0.000 0.000 0.254 163 H C -0.106 175.257 175.328 0.058 0.000 1.197 163 H CA -0.211 55.931 56.048 0.157 0.000 1.061 163 H CB 0.197 30.155 29.762 0.326 0.000 1.722 163 H HN 0.387 nan 8.280 nan 0.000 0.662 164 S N -0.475 115.224 115.700 -0.001 0.000 2.646 164 S HA 0.381 4.851 4.470 -0.000 0.000 0.276 164 S C 1.533 176.084 174.600 -0.082 0.000 1.222 164 S CA -0.037 58.058 58.200 -0.174 0.000 1.014 164 S CB 2.138 64.871 63.200 -0.780 0.000 0.991 164 S HN 0.233 nan 8.310 nan 0.000 0.533 165 G N 1.103 109.886 108.800 -0.028 0.000 2.403 165 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 165 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 165 G C 1.138 176.057 174.900 0.031 0.000 1.154 165 G CA 0.159 45.270 45.100 0.017 0.000 0.784 165 G HN 0.704 nan 8.290 nan 0.000 0.538 166 N N 0.544 119.285 118.700 0.068 0.000 2.388 166 N HA 0.215 4.955 4.740 -0.000 0.000 0.176 166 N C 0.970 176.551 175.510 0.118 0.000 1.062 166 N CA 1.054 54.184 53.050 0.133 0.000 0.895 166 N CB 0.988 39.613 38.487 0.230 0.000 1.018 166 N HN 0.460 nan 8.380 nan 0.000 0.456 167 G N -0.345 108.464 108.800 0.015 0.000 2.465 167 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.681 167 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.681 167 G C -1.279 173.588 174.900 -0.055 0.000 1.340 167 G CA -0.867 44.129 45.100 -0.173 0.000 0.884 167 G HN -0.019 nan 8.290 nan 0.000 0.650 168 T N 1.299 115.671 114.554 -0.305 0.000 2.809 168 T HA 0.676 5.026 4.350 -0.000 0.000 0.284 168 T C -0.740 173.701 174.700 -0.432 0.000 0.992 168 T CA -0.168 61.815 62.100 -0.194 0.000 0.957 168 T CB 0.770 69.537 68.868 -0.168 0.000 0.942 168 T HN 0.464 nan 8.240 nan 0.000 0.439 169 F N 1.682 121.543 119.950 -0.149 0.000 2.480 169 F HA 0.663 5.190 4.527 -0.000 0.000 0.329 169 F C 0.003 175.690 175.800 -0.189 0.000 1.091 169 F CA -1.099 56.818 58.000 -0.139 0.000 0.972 169 F CB 1.548 40.484 39.000 -0.107 0.000 1.150 169 F HN 0.157 nan 8.300 nan 0.000 0.467 170 V N 3.172 123.089 119.914 0.005 0.000 2.448 170 V HA 0.272 4.392 4.120 -0.000 0.000 0.295 170 V C -0.236 175.843 176.094 -0.026 0.000 1.025 170 V CA -1.248 61.011 62.300 -0.068 0.000 0.859 170 V CB 1.349 33.100 31.823 -0.119 0.000 0.988 170 V HN 0.836 nan 8.190 nan 0.000 0.431 171 N N 3.424 122.098 118.700 -0.044 0.000 2.707 171 N HA -0.231 4.509 4.740 -0.000 0.000 0.253 171 N C 0.962 176.464 175.510 -0.015 0.000 0.998 171 N CA 1.364 54.392 53.050 -0.036 0.000 0.751 171 N CB -0.806 37.661 38.487 -0.033 0.000 0.920 171 N HN 1.021 nan 8.380 nan 0.000 0.539 172 T N -2.025 112.528 114.554 -0.002 0.000 8.834 172 T HA -0.255 4.095 4.350 -0.000 0.000 0.323 172 T C -0.004 174.778 174.700 0.137 0.000 2.005 172 T CA 1.750 63.850 62.100 -0.000 0.000 3.227 172 T CB -0.667 68.179 68.868 -0.038 0.000 1.982 172 T HN 0.607 nan 8.240 nan 0.000 0.952 173 E N 1.049 121.320 120.200 0.119 0.000 2.289 173 E HA 0.405 4.755 4.350 -0.000 0.000 0.278 173 E C -0.148 176.526 176.600 0.124 0.000 1.032 173 E CA -0.513 55.955 56.400 0.112 0.000 0.854 173 E CB 0.954 30.669 29.700 0.026 0.000 1.046 173 E HN 0.254 nan 8.360 nan 0.000 0.409 174 L N 4.284 125.553 121.223 0.076 0.000 2.410 174 L HA 0.078 4.418 4.340 -0.000 0.000 0.273 174 L C -0.805 175.938 176.870 -0.213 0.000 1.152 174 L CA 0.009 54.697 54.840 -0.252 0.000 0.855 174 L CB 0.993 42.881 42.059 -0.286 0.000 1.129 174 L HN 0.245 nan 8.230 nan 0.000 0.463 175 V N 6.917 126.662 119.914 -0.282 0.000 2.288 175 V HA 0.438 4.558 4.120 -0.000 0.000 0.266 175 V C 1.142 177.111 176.094 -0.209 0.000 1.048 175 V CA -0.173 62.010 62.300 -0.194 0.000 0.842 175 V CB 0.106 31.817 31.823 -0.187 0.000 1.064 175 V HN 1.006 nan 8.190 nan 0.000 0.472 176 G N 3.584 112.288 108.800 -0.161 0.000 2.750 176 G HA2 0.097 4.057 3.960 -0.000 0.000 0.250 176 G HA3 0.097 4.057 3.960 -0.000 0.000 0.250 176 G C 0.096 174.915 174.900 -0.135 0.000 1.230 176 G CA -0.393 44.618 45.100 -0.149 0.000 0.883 176 G HN 0.705 nan 8.290 nan 0.000 0.573 177 K N -0.323 120.013 120.400 -0.107 0.000 2.448 177 K HA 0.348 4.668 4.320 -0.000 0.000 0.278 177 K C 1.371 177.925 176.600 -0.077 0.000 1.009 177 K CA 0.772 57.008 56.287 -0.085 0.000 0.995 177 K CB -0.015 32.464 32.500 -0.036 0.000 0.917 177 K HN 1.198 nan 8.250 nan 0.000 0.481 178 G N 2.810 111.539 108.800 -0.119 0.000 2.212 178 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.266 178 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.266 178 G C -0.196 174.650 174.900 -0.090 0.000 0.978 178 G CA 0.790 45.842 45.100 -0.079 0.000 0.632 178 G HN 0.612 nan 8.290 nan 0.000 0.537 179 K N -0.051 120.284 120.400 -0.110 0.000 2.177 179 K HA 0.791 5.111 4.320 -0.000 0.000 0.238 179 K C 0.627 177.190 176.600 -0.062 0.000 1.015 179 K CA -0.555 55.691 56.287 -0.068 0.000 0.922 179 K CB 0.930 33.393 32.500 -0.062 0.000 1.127 179 K HN 0.571 nan 8.250 nan 0.000 0.469 180 R N -0.182 120.311 120.500 -0.010 0.000 2.764 180 R HA 0.583 4.923 4.340 -0.000 0.000 0.270 180 R C -1.313 175.017 176.300 0.050 0.000 1.014 180 R CA -1.174 54.946 56.100 0.034 0.000 0.904 180 R CB 1.785 32.154 30.300 0.115 0.000 1.236 180 R HN 0.575 nan 8.270 nan 0.000 0.466 181 R N 0.941 121.475 120.500 0.056 0.000 2.594 181 R HA 0.386 4.726 4.340 -0.000 0.000 0.265 181 R C -2.927 173.320 176.300 -0.088 0.000 1.070 181 R CA -1.836 54.267 56.100 0.005 0.000 0.909 181 R CB 2.741 32.999 30.300 -0.070 0.000 1.243 181 R HN 0.502 nan 8.270 nan 0.000 0.455 182 P HA 0.010 nan 4.420 nan 0.000 0.268 182 P C -1.130 175.932 177.300 -0.397 0.000 1.204 182 P CA -0.285 62.480 63.100 -0.558 0.000 0.768 182 P CB 0.471 31.919 31.700 -0.419 0.000 0.842 183 L N 4.622 125.561 121.223 -0.474 0.000 2.264 183 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 183 L C -0.220 176.473 176.870 -0.295 0.000 1.044 183 L CA -0.138 54.431 54.840 -0.451 0.000 0.807 183 L CB 0.060 41.676 42.059 -0.738 0.000 1.192 183 L HN 0.215 nan 8.230 nan 0.000 0.425 184 N N 2.645 121.251 118.700 -0.157 0.000 2.489 184 N HA 0.330 5.070 4.740 -0.000 0.000 0.284 184 N C -0.492 175.132 175.510 0.191 0.000 1.158 184 N CA -0.562 52.496 53.050 0.014 0.000 0.965 184 N CB 0.570 39.054 38.487 -0.006 0.000 1.195 184 N HN 0.632 nan 8.380 nan 0.000 0.506 185 N N 0.867 119.706 118.700 0.232 0.000 2.344 185 N HA -0.033 4.707 4.740 -0.000 0.000 0.236 185 N C -0.161 175.461 175.510 0.186 0.000 1.279 185 N CA 0.522 53.727 53.050 0.259 0.000 0.882 185 N CB 0.181 38.784 38.487 0.193 0.000 1.110 185 N HN 0.452 nan 8.380 nan 0.000 0.436 186 N N -0.682 118.129 118.700 0.184 0.000 2.713 186 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 186 N C -1.224 174.305 175.510 0.030 0.000 1.117 186 N CA 0.898 54.018 53.050 0.117 0.000 0.770 186 N CB -1.387 37.193 38.487 0.154 0.000 1.137 186 N HN 0.389 nan 8.380 nan 0.000 0.566 187 S N 0.787 116.500 115.700 0.022 0.000 2.499 187 S HA 0.257 4.727 4.470 -0.000 0.000 0.279 187 S C 0.297 174.859 174.600 -0.063 0.000 1.219 187 S CA -0.596 57.590 58.200 -0.024 0.000 1.062 187 S CB 1.684 64.854 63.200 -0.050 0.000 0.978 187 S HN 0.063 nan 8.310 nan 0.000 0.489 188 E N 2.386 122.540 120.200 -0.078 0.000 2.200 188 E HA 0.344 4.694 4.350 -0.000 0.000 0.283 188 E C -0.650 175.876 176.600 -0.124 0.000 1.015 188 E CA -0.225 56.112 56.400 -0.104 0.000 0.819 188 E CB 1.061 30.700 29.700 -0.101 0.000 1.081 188 E HN 0.492 nan 8.360 nan 0.000 0.397 189 I N 2.357 122.838 120.570 -0.148 0.000 2.359 189 I HA 0.447 4.617 4.170 -0.000 0.000 0.294 189 I C -0.069 175.903 176.117 -0.241 0.000 0.987 189 I CA -0.571 60.602 61.300 -0.210 0.000 1.225 189 I CB 1.527 39.368 38.000 -0.264 0.000 1.366 189 I HN 0.508 nan 8.210 nan 0.000 0.466 190 A N 7.359 130.075 122.820 -0.174 0.000 2.380 190 A HA 0.907 5.227 4.320 -0.000 0.000 0.315 190 A C -1.008 176.547 177.584 -0.048 0.000 1.101 190 A CA -0.590 51.348 52.037 -0.165 0.000 0.771 190 A CB 1.396 20.305 19.000 -0.151 0.000 1.287 190 A HN 0.665 nan 8.150 nan 0.000 0.436 191 L N 1.268 122.428 121.223 -0.105 0.000 2.356 191 L HA 0.525 4.865 4.340 -0.000 0.000 0.277 191 L C 0.906 177.940 176.870 0.273 0.000 0.996 191 L CA -0.439 54.408 54.840 0.013 0.000 0.822 191 L CB 1.578 43.321 42.059 -0.526 0.000 1.256 191 L HN 0.975 nan 8.230 nan 0.000 0.413 192 S N 1.581 117.588 115.700 0.511 0.000 1.811 192 S HA -0.211 4.259 4.470 -0.000 0.000 0.234 192 S C -0.080 174.719 174.600 0.332 0.000 0.947 192 S CA 1.399 59.878 58.200 0.465 0.000 1.485 192 S CB -0.876 62.565 63.200 0.402 0.000 1.892 192 S HN 0.538 nan 8.310 nan 0.000 0.542 193 L N 1.207 122.466 121.223 0.059 0.000 2.438 193 L HA 0.471 4.811 4.340 -0.000 0.000 0.270 193 L C 1.192 177.606 176.870 -0.761 0.000 0.972 193 L CA 0.045 54.730 54.840 -0.259 0.000 0.831 193 L CB 1.899 43.882 42.059 -0.126 0.000 1.273 193 L HN 0.183 nan 8.230 nan 0.000 0.405 194 S N 1.162 116.066 115.700 -1.327 0.000 2.441 194 S HA -0.199 4.271 4.470 -0.000 0.000 0.242 194 S C 1.476 175.724 174.600 -0.588 0.000 1.018 194 S CA 1.174 58.553 58.200 -1.369 0.000 0.988 194 S CB -0.299 62.411 63.200 -0.818 0.000 0.778 194 S HN 0.718 nan 8.310 nan 0.000 0.498 195 R N 0.990 121.252 120.500 -0.396 0.000 2.334 195 R HA 0.247 4.587 4.340 -0.000 0.000 0.212 195 R C 0.651 176.827 176.300 -0.207 0.000 0.897 195 R CA 0.010 55.964 56.100 -0.243 0.000 1.056 195 R CB -0.204 29.990 30.300 -0.176 0.000 1.046 195 R HN 0.503 nan 8.270 nan 0.000 0.513 196 N N 2.527 121.096 118.700 -0.217 0.000 3.103 196 N HA -0.018 4.722 4.740 -0.000 0.000 0.305 196 N C -0.787 174.593 175.510 -0.217 0.000 1.232 196 N CA 0.062 53.013 53.050 -0.165 0.000 1.190 196 N CB 0.219 38.649 38.487 -0.095 0.000 1.461 196 N HN 0.009 nan 8.380 nan 0.000 0.538 197 K N 1.423 121.688 120.400 -0.225 0.000 2.402 197 K HA -0.008 4.312 4.320 -0.000 0.000 0.279 197 K C 0.709 177.075 176.600 -0.391 0.000 1.082 197 K CA -0.180 55.945 56.287 -0.270 0.000 1.080 197 K CB 1.241 33.606 32.500 -0.225 0.000 0.899 197 K HN 0.226 nan 8.250 nan 0.000 0.469 198 V N 4.469 124.049 119.914 -0.557 0.000 3.048 198 V HA 0.155 4.275 4.120 -0.000 0.000 0.241 198 V C 0.093 175.598 176.094 -0.982 0.000 1.129 198 V CA 0.610 62.326 62.300 -0.973 0.000 1.128 198 V CB 0.133 31.013 31.823 -1.572 0.000 0.849 198 V HN 0.531 nan 8.190 nan 0.000 0.475 199 F N -1.326 118.379 119.950 -0.407 0.000 2.603 199 F HA 0.702 5.229 4.527 -0.000 0.000 0.317 199 F C -0.679 174.966 175.800 -0.259 0.000 1.066 199 F CA -1.133 56.679 58.000 -0.314 0.000 0.941 199 F CB 2.323 41.145 39.000 -0.298 0.000 1.291 199 F HN -0.388 nan 8.300 nan 0.000 0.472 200 V N 2.205 122.133 119.914 0.024 0.000 2.483 200 V HA 0.262 4.382 4.120 -0.000 0.000 0.297 200 V C -1.088 174.810 176.094 -0.328 0.000 1.027 200 V CA -0.823 61.370 62.300 -0.177 0.000 0.855 200 V CB 1.835 33.526 31.823 -0.221 0.000 0.995 200 V HN 0.530 nan 8.190 nan 0.000 0.424 201 F N 5.586 125.281 119.950 -0.424 0.000 2.420 201 F HA 0.628 5.155 4.527 -0.000 0.000 0.352 201 F C -0.596 174.975 175.800 -0.383 0.000 1.108 201 F CA -0.664 57.132 58.000 -0.340 0.000 1.162 201 F CB 0.554 39.431 39.000 -0.206 0.000 1.118 201 F HN 0.374 nan 8.300 nan 0.000 0.510 202 F N 5.315 124.901 119.950 -0.606 0.000 2.445 202 F HA 0.164 4.691 4.527 -0.000 0.000 0.348 202 F C 0.132 175.588 175.800 -0.573 0.000 1.125 202 F CA -1.157 56.597 58.000 -0.410 0.000 0.983 202 F CB 0.956 39.797 39.000 -0.264 0.000 1.198 202 F HN 0.388 nan 8.300 nan 0.000 0.436 203 D N 4.845 125.191 120.400 -0.090 0.000 2.346 203 D HA 0.067 4.707 4.640 -0.000 0.000 0.260 203 D C -0.710 175.586 176.300 -0.006 0.000 1.252 203 D CA -0.101 53.885 54.000 -0.023 0.000 0.895 203 D CB 0.890 41.777 40.800 0.146 0.000 1.097 203 D HN 0.306 nan 8.370 nan 0.000 0.489 204 L N 4.367 125.576 121.223 -0.024 0.000 2.328 204 L HA 0.207 4.546 4.340 -0.000 0.000 0.280 204 L C 1.095 178.015 176.870 0.084 0.000 1.111 204 L CA 0.340 55.178 54.840 -0.005 0.000 0.909 204 L CB 0.945 42.973 42.059 -0.053 0.000 1.277 204 L HN 0.471 nan 8.230 nan 0.000 0.433 205 T N -0.954 113.644 114.554 0.072 0.000 3.285 205 T HA 0.041 4.391 4.350 -0.000 0.000 0.263 205 T C 0.672 175.407 174.700 0.058 0.000 0.836 205 T CA -0.038 62.118 62.100 0.093 0.000 0.849 205 T CB 0.419 69.364 68.868 0.128 0.000 1.252 205 T HN 0.022 nan 8.240 nan 0.000 0.617 206 V N 3.290 123.227 119.914 0.039 0.000 3.063 206 V HA 0.279 4.399 4.120 -0.000 0.000 0.379 206 V C 0.352 176.443 176.094 -0.004 0.000 1.310 206 V CA -0.589 61.723 62.300 0.020 0.000 1.333 206 V CB -0.597 31.239 31.823 0.021 0.000 1.331 206 V HN 0.442 nan 8.190 nan 0.000 0.527 207 D N 0.000 120.397 120.400 -0.005 0.000 6.856 207 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 207 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 207 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683