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_A 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 0.000 177.327 177.300 0.045 0.000 1.155 92 P CA 0.000 63.121 63.100 0.035 0.000 0.800 92 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 93 W N 1.695 122.997 121.300 0.004 0.000 2.863 93 W HA 0.614 5.274 4.660 0.000 0.000 0.258 93 W C -0.325 176.168 176.519 -0.043 0.000 1.298 93 W CA 0.532 57.872 57.345 -0.009 0.000 1.451 93 W CB -0.316 29.136 29.460 -0.014 0.000 1.107 93 W HN 0.484 nan 8.180 nan 0.000 0.641 94 A N 1.026 123.462 122.820 -0.640 0.000 2.609 94 A HA 0.756 5.076 4.320 0.000 0.000 0.291 94 A C -1.335 175.907 177.584 -0.570 0.000 1.096 94 A CA -1.044 50.591 52.037 -0.670 0.000 0.684 94 A CB 2.023 20.478 19.000 -0.907 0.000 1.282 94 A HN 0.134 nan 8.150 nan 0.000 0.412 95 R N 1.020 121.241 120.500 -0.464 0.000 2.673 95 R HA 0.660 5.000 4.340 0.000 0.000 0.281 95 R C -1.967 174.181 176.300 -0.253 0.000 0.991 95 R CA -0.652 55.288 56.100 -0.266 0.000 0.896 95 R CB 1.351 31.599 30.300 -0.087 0.000 1.201 95 R HN 0.694 nan 8.270 nan 0.000 0.457 96 L N 3.765 124.880 121.223 -0.180 0.000 2.287 96 L HA 0.384 4.724 4.340 0.000 0.000 0.287 96 L C -0.919 176.001 176.870 0.084 0.000 1.022 96 L CA -0.767 53.968 54.840 -0.175 0.000 0.814 96 L CB 1.353 43.157 42.059 -0.424 0.000 1.217 96 L HN 0.618 nan 8.230 nan 0.000 0.420 97 W N 4.285 125.517 121.300 -0.113 0.000 2.316 97 W HA 0.516 5.176 4.660 0.000 0.000 0.308 97 W C -0.016 176.609 176.519 0.176 0.000 1.106 97 W CA -1.377 56.000 57.345 0.053 0.000 1.262 97 W CB 1.153 30.641 29.460 0.047 0.000 1.233 97 W HN 0.512 nan 8.180 nan 0.000 0.447 98 A N 7.045 130.048 122.820 0.305 0.000 2.444 98 A HA 0.261 4.581 4.320 0.000 0.000 0.273 98 A C 0.401 177.792 177.584 -0.323 0.000 1.136 98 A CA -0.078 52.021 52.037 0.104 0.000 0.799 98 A CB 0.141 19.326 19.000 0.308 0.000 1.081 98 A HN 0.801 nan 8.150 nan 0.000 0.509 99 L N 1.501 122.465 121.223 -0.432 0.000 2.592 99 L HA 0.136 4.476 4.340 0.000 0.000 0.227 99 L C 0.717 177.410 176.870 -0.295 0.000 1.127 99 L CA 0.445 54.996 54.840 -0.482 0.000 0.884 99 L CB -0.440 41.343 42.059 -0.461 0.000 1.065 99 L HN 0.722 nan 8.230 nan 0.000 0.457 100 Q N -0.596 119.089 119.800 -0.193 0.000 2.389 100 Q HA 0.281 4.621 4.340 0.000 0.000 0.277 100 Q C -1.150 174.912 176.000 0.104 0.000 1.082 100 Q CA -0.952 54.824 55.803 -0.044 0.000 0.810 100 Q CB 2.673 31.400 28.738 -0.019 0.000 1.374 100 Q HN -0.015 nan 8.270 nan 0.000 0.422 101 D N -0.057 120.391 120.400 0.079 0.000 2.400 101 D HA 0.163 4.803 4.640 0.000 0.000 0.238 101 D C 1.026 177.392 176.300 0.111 0.000 1.157 101 D CA 1.877 55.928 54.000 0.085 0.000 0.889 101 D CB 1.031 41.853 40.800 0.037 0.000 1.199 101 D HN 0.869 nan 8.370 nan 0.000 0.436 102 G N 0.618 109.446 108.800 0.047 0.000 2.213 102 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 102 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 102 G C 0.028 174.784 174.900 -0.239 0.000 0.992 102 G CA -0.334 44.692 45.100 -0.122 0.000 0.632 102 G HN 0.388 nan 8.290 nan 0.000 0.511 103 F N 1.250 121.264 119.950 0.107 0.000 2.546 103 F HA 0.800 5.327 4.527 0.000 0.000 0.320 103 F C 0.528 176.513 175.800 0.307 0.000 1.076 103 F CA -0.386 57.766 58.000 0.254 0.000 0.928 103 F CB 2.156 41.258 39.000 0.170 0.000 1.189 103 F HN 0.298 nan 8.300 nan 0.000 0.465 104 A N 2.358 125.549 122.820 0.618 0.000 2.295 104 A HA 0.490 4.810 4.320 0.000 0.000 0.318 104 A C -0.314 177.632 177.584 0.603 0.000 1.134 104 A CA -0.738 51.572 52.037 0.455 0.000 0.827 104 A CB 0.402 19.548 19.000 0.243 0.000 1.136 104 A HN 0.915 nan 8.150 nan 0.000 0.493 105 N N -0.910 118.041 118.700 0.418 0.000 2.371 105 N HA 0.412 5.152 4.740 0.000 0.000 0.243 105 N C -0.871 174.821 175.510 0.304 0.000 1.287 105 N CA -0.095 53.177 53.050 0.369 0.000 0.911 105 N CB 0.584 39.250 38.487 0.298 0.000 1.142 105 N HN 0.503 nan 8.380 nan 0.000 0.451 106 L N 0.188 121.509 121.223 0.163 0.000 2.455 106 L HA 0.335 4.675 4.340 0.000 0.000 0.264 106 L C -1.365 175.452 176.870 -0.089 0.000 0.968 106 L CA -0.427 54.447 54.840 0.058 0.000 0.827 106 L CB 2.060 44.138 42.059 0.033 0.000 1.317 106 L HN 0.487 nan 8.230 nan 0.000 0.407 107 E N 3.868 124.004 120.200 -0.108 0.000 2.134 107 E HA 0.307 4.657 4.350 0.000 0.000 0.278 107 E C -1.082 175.342 176.600 -0.293 0.000 0.959 107 E CA -0.637 55.661 56.400 -0.169 0.000 0.783 107 E CB 1.201 30.854 29.700 -0.078 0.000 1.095 107 E HN 0.609 nan 8.360 nan 0.000 0.399 108 C N 4.029 123.033 119.300 -0.493 0.000 2.416 108 C HA 0.116 4.576 4.460 0.000 0.000 0.355 108 C C 1.673 176.446 174.990 -0.361 0.000 1.211 108 C CA -0.417 58.198 59.018 -0.672 0.000 1.699 108 C CB -0.783 26.236 27.740 -1.202 0.000 2.310 108 C HN 0.659 nan 8.230 nan 0.000 0.539 109 V N 3.396 123.411 119.914 0.168 0.000 2.721 109 V HA 0.047 4.167 4.120 0.000 0.000 0.236 109 V C 1.202 177.591 176.094 0.493 0.000 1.116 109 V CA 0.958 63.437 62.300 0.298 0.000 1.148 109 V CB -0.332 31.625 31.823 0.223 0.000 0.886 109 V HN 0.715 nan 8.190 nan 0.000 0.490 110 N N 1.334 120.312 118.700 0.464 0.000 2.263 110 N HA 0.124 4.864 4.740 0.000 0.000 0.239 110 N C 0.775 176.564 175.510 0.464 0.000 1.317 110 N CA 0.809 54.022 53.050 0.272 0.000 0.909 110 N CB 0.110 38.560 38.487 -0.062 0.000 1.171 110 N HN 0.445 nan 8.380 nan 0.000 0.492 111 D N -1.224 119.294 120.400 0.197 0.000 2.355 111 D HA -0.036 4.604 4.640 0.000 0.000 0.218 111 D C 0.354 176.816 176.300 0.269 0.000 1.004 111 D CA 0.388 54.480 54.000 0.152 0.000 0.880 111 D CB 0.007 40.805 40.800 -0.003 0.000 0.911 111 D HN 0.455 nan 8.370 nan 0.000 0.528 112 N N -1.189 117.599 118.700 0.147 0.000 2.431 112 N HA 0.361 5.101 4.740 0.000 0.000 0.275 112 N C -2.336 173.059 175.510 -0.192 0.000 1.091 112 N CA -0.267 52.852 53.050 0.115 0.000 0.922 112 N CB 1.814 40.300 38.487 -0.001 0.000 1.666 112 N HN 0.123 nan 8.380 nan 0.000 0.484 113 Y N 0.957 121.279 120.300 0.037 0.000 2.421 113 Y HA 0.430 4.980 4.550 -0.000 0.000 0.339 113 Y C -0.939 174.826 175.900 -0.226 0.000 0.996 113 Y CA -0.602 57.442 58.100 -0.093 0.000 1.046 113 Y CB 1.402 39.773 38.460 -0.148 0.000 1.226 113 Y HN 0.399 nan 8.280 nan 0.000 0.445 114 W N 3.786 125.032 121.300 -0.091 0.000 2.469 114 W HA 0.637 5.297 4.660 0.000 0.000 0.320 114 W C -1.303 174.998 176.519 -0.364 0.000 1.086 114 W CA -0.500 56.781 57.345 -0.107 0.000 1.211 114 W CB 0.940 30.337 29.460 -0.104 0.000 1.298 114 W HN 0.249 nan 8.180 nan 0.000 0.525 115 F N 2.593 122.466 119.950 -0.127 0.000 2.467 115 F HA 0.823 5.350 4.527 -0.000 0.000 0.336 115 F C 0.708 176.228 175.800 -0.467 0.000 1.123 115 F CA -1.000 56.755 58.000 -0.408 0.000 0.964 115 F CB 1.597 40.078 39.000 -0.866 0.000 1.136 115 F HN 0.427 nan 8.300 nan 0.000 0.447 116 G N 2.249 110.640 108.800 -0.681 0.000 2.316 116 G HA2 0.198 4.158 3.960 0.000 0.000 0.296 116 G HA3 0.198 4.158 3.960 0.000 0.000 0.296 116 G C -0.222 174.494 174.900 -0.307 0.000 1.399 116 G CA -1.016 43.828 45.100 -0.428 0.000 0.833 116 G HN 0.470 nan 8.290 nan 0.000 0.565 117 R N -0.515 120.011 120.500 0.044 0.000 2.148 117 R HA 0.027 4.367 4.340 0.000 0.000 0.223 117 R C 0.838 177.179 176.300 0.068 0.000 1.088 117 R CA 0.437 56.622 56.100 0.141 0.000 0.985 117 R CB 0.010 30.391 30.300 0.135 0.000 0.880 117 R HN 0.597 nan 8.270 nan 0.000 0.451 118 D N 0.816 121.220 120.400 0.008 0.000 2.419 118 D HA -0.077 4.563 4.640 0.000 0.000 0.236 118 D C 0.658 176.936 176.300 -0.036 0.000 1.165 118 D CA 0.410 54.395 54.000 -0.025 0.000 0.882 118 D CB 0.948 41.701 40.800 -0.078 0.000 1.201 118 D HN -0.158 nan 8.370 nan 0.000 0.443 119 K N 0.612 120.991 120.400 -0.036 0.000 2.366 119 K HA -0.046 4.274 4.320 0.000 0.000 0.198 119 K C 1.499 178.062 176.600 -0.062 0.000 1.044 119 K CA 0.287 56.552 56.287 -0.037 0.000 0.973 119 K CB -0.132 32.353 32.500 -0.024 0.000 0.767 119 K HN 0.393 nan 8.250 nan 0.000 0.475 120 S N -0.300 115.344 115.700 -0.095 0.000 2.803 120 S HA 0.047 4.517 4.470 0.000 0.000 0.228 120 S C 0.663 175.183 174.600 -0.133 0.000 0.953 120 S CA -0.581 57.544 58.200 -0.124 0.000 0.983 120 S CB -0.849 62.244 63.200 -0.178 0.000 0.784 120 S HN 0.040 nan 8.310 nan 0.000 0.498 121 C N 1.967 121.214 119.300 -0.087 0.000 2.319 121 C HA 0.476 4.936 4.460 0.000 0.000 0.335 121 C C 1.600 176.578 174.990 -0.021 0.000 1.274 121 C CA -0.572 58.428 59.018 -0.030 0.000 1.806 121 C CB 1.074 28.784 27.740 -0.049 0.000 2.329 121 C HN 0.539 nan 8.230 nan 0.000 0.524 122 E N 0.631 120.840 120.200 0.015 0.000 2.118 122 E HA -0.153 4.197 4.350 0.000 0.000 0.195 122 E C -0.080 176.523 176.600 0.004 0.000 0.992 122 E CA 1.312 57.716 56.400 0.006 0.000 0.804 122 E CB 0.006 29.706 29.700 0.000 0.000 0.741 122 E HN 0.742 nan 8.360 nan 0.000 0.458 123 Y N -0.112 120.041 120.300 -0.246 0.000 2.402 123 Y HA 0.308 4.858 4.550 0.000 0.000 0.332 123 Y C -1.133 174.653 175.900 -0.190 0.000 0.960 123 Y CA -1.258 56.690 58.100 -0.253 0.000 1.228 123 Y CB 0.927 39.001 38.460 -0.643 0.000 1.120 123 Y HN -0.072 nan 8.280 nan 0.000 0.491 124 C N 8.059 127.263 119.300 -0.159 0.000 2.273 124 C HA 0.443 4.903 4.460 0.000 0.000 0.328 124 C C -0.092 174.956 174.990 0.097 0.000 1.275 124 C CA -0.870 58.106 59.018 -0.070 0.000 1.704 124 C CB -1.328 26.385 27.740 -0.045 0.000 2.326 124 C HN 0.882 nan 8.230 nan 0.000 0.517 125 F N 5.966 126.082 119.950 0.278 0.000 2.552 125 F HA 0.154 4.681 4.527 -0.000 0.000 0.342 125 F C 0.989 176.928 175.800 0.231 0.000 1.257 125 F CA -0.068 58.107 58.000 0.291 0.000 1.058 125 F CB 0.312 39.584 39.000 0.454 0.000 1.288 125 F HN 0.764 nan 8.300 nan 0.000 0.627 126 D N -0.835 119.689 120.400 0.207 0.000 2.497 126 D HA -0.052 4.588 4.640 0.000 0.000 0.256 126 D C 0.038 176.307 176.300 -0.051 0.000 1.273 126 D CA -0.152 53.897 54.000 0.082 0.000 0.812 126 D CB -0.243 40.598 40.800 0.067 0.000 1.190 126 D HN 0.104 nan 8.370 nan 0.000 0.524 127 E N 2.342 122.494 120.200 -0.079 0.000 2.652 127 E HA -0.012 4.338 4.350 0.000 0.000 0.255 127 E C -1.508 174.998 176.600 -0.157 0.000 0.952 127 E CA -0.690 55.646 56.400 -0.106 0.000 0.947 127 E CB 0.633 30.265 29.700 -0.112 0.000 0.912 127 E HN 0.118 nan 8.360 nan 0.000 0.489 128 P HA -0.227 nan 4.420 nan 0.000 0.215 128 P C 1.724 178.929 177.300 -0.159 0.000 1.163 128 P CA 0.961 63.981 63.100 -0.134 0.000 0.894 128 P CB 0.019 31.670 31.700 -0.082 0.000 0.791 129 L N -1.157 119.994 121.223 -0.121 0.000 2.064 129 L HA -0.234 4.106 4.340 0.000 0.000 0.216 129 L C 2.197 178.976 176.870 -0.152 0.000 1.077 129 L CA 1.704 56.479 54.840 -0.109 0.000 0.766 129 L CB -0.812 41.202 42.059 -0.074 0.000 0.890 129 L HN -0.066 nan 8.230 nan 0.000 0.435 130 L N -0.036 121.054 121.223 -0.221 0.000 2.109 130 L HA -0.156 4.184 4.340 0.000 0.000 0.207 130 L C 2.302 178.923 176.870 -0.415 0.000 1.086 130 L CA 1.596 56.271 54.840 -0.275 0.000 0.760 130 L CB -0.503 41.342 42.059 -0.357 0.000 0.910 130 L HN 0.120 nan 8.230 nan 0.000 0.437 131 K N -0.249 119.758 120.400 -0.653 0.000 2.585 131 K HA -0.087 4.233 4.320 0.000 0.000 0.194 131 K C 1.333 177.745 176.600 -0.313 0.000 1.037 131 K CA 0.785 56.538 56.287 -0.890 0.000 0.964 131 K CB -0.092 32.005 32.500 -0.671 0.000 0.787 131 K HN 0.430 nan 8.250 nan 0.000 0.488 132 R N -0.632 119.752 120.500 -0.193 0.000 2.437 132 R HA 0.015 4.355 4.340 0.000 0.000 0.257 132 R C 1.440 177.713 176.300 -0.045 0.000 0.927 132 R CA 0.531 56.581 56.100 -0.085 0.000 1.078 132 R CB 0.530 30.785 30.300 -0.075 0.000 1.161 132 R HN 0.152 nan 8.270 nan 0.000 0.529 133 T N -1.825 112.703 114.554 -0.044 0.000 3.148 133 T HA 0.034 4.384 4.350 0.000 0.000 0.253 133 T C 0.468 175.165 174.700 -0.005 0.000 1.134 133 T CA 0.224 62.314 62.100 -0.016 0.000 1.051 133 T CB 0.031 68.895 68.868 -0.007 0.000 0.959 133 T HN 0.052 nan 8.240 nan 0.000 0.525 134 D N 1.298 121.706 120.400 0.013 0.000 3.475 134 D HA -0.226 4.414 4.640 0.000 0.000 0.191 134 D C 1.257 177.518 176.300 -0.064 0.000 1.523 134 D CA 2.293 56.290 54.000 -0.004 0.000 2.228 134 D CB -1.140 39.653 40.800 -0.012 0.000 1.310 134 D HN 0.483 nan 8.370 nan 0.000 0.413 135 K N -0.332 120.006 120.400 -0.103 0.000 2.147 135 K HA -0.157 4.163 4.320 0.000 0.000 0.205 135 K C 2.090 178.281 176.600 -0.681 0.000 1.049 135 K CA 1.324 57.451 56.287 -0.266 0.000 0.936 135 K CB -0.266 32.146 32.500 -0.147 0.000 0.722 135 K HN 0.436 nan 8.250 nan 0.000 0.446 136 Y N 1.930 121.904 120.300 -0.544 0.000 2.256 136 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 136 Y C 1.868 177.594 175.900 -0.290 0.000 1.155 136 Y CA 1.337 59.157 58.100 -0.467 0.000 1.203 136 Y CB 0.086 38.479 38.460 -0.112 0.000 0.980 136 Y HN -0.095 nan 8.280 nan 0.000 0.530 137 R N -0.294 120.085 120.500 -0.202 0.000 2.235 137 R HA -0.065 4.275 4.340 0.000 0.000 0.213 137 R C 1.992 178.202 176.300 -0.149 0.000 1.059 137 R CA 1.442 57.453 56.100 -0.148 0.000 0.997 137 R CB -1.000 29.283 30.300 -0.028 0.000 0.884 137 R HN 0.573 nan 8.270 nan 0.000 0.462 138 T N -3.180 111.237 114.554 -0.229 0.000 3.086 138 T HA 0.121 4.471 4.350 0.000 0.000 0.250 138 T C 0.725 175.519 174.700 0.158 0.000 1.074 138 T CA -0.211 61.857 62.100 -0.052 0.000 0.988 138 T CB -0.116 68.739 68.868 -0.021 0.000 0.988 138 T HN 0.069 nan 8.240 nan 0.000 0.530 139 Y N 1.553 121.936 120.300 0.138 0.000 2.301 139 Y HA 0.530 5.080 4.550 0.000 0.000 0.325 139 Y C 0.941 177.044 175.900 0.338 0.000 1.203 139 Y CA -1.477 56.822 58.100 0.331 0.000 1.255 139 Y CB 1.109 39.722 38.460 0.255 0.000 1.232 139 Y HN 0.037 nan 8.280 nan 0.000 0.501 140 S N 1.428 117.577 115.700 0.747 0.000 2.652 140 S HA 0.132 4.602 4.470 0.000 0.000 0.270 140 S C 0.967 175.751 174.600 0.307 0.000 1.243 140 S CA -0.919 57.505 58.200 0.373 0.000 0.999 140 S CB 1.347 64.681 63.200 0.224 0.000 0.973 140 S HN 0.630 nan 8.310 nan 0.000 0.544 141 K N 1.070 121.565 120.400 0.158 0.000 2.032 141 K HA -0.062 4.258 4.320 0.000 0.000 0.209 141 K C 0.054 176.697 176.600 0.072 0.000 1.048 141 K CA 1.232 57.571 56.287 0.087 0.000 0.927 141 K CB -0.027 32.491 32.500 0.029 0.000 0.712 141 K HN 0.351 nan 8.250 nan 0.000 0.441 142 K N 0.305 120.763 120.400 0.096 0.000 2.527 142 K HA 0.106 4.426 4.320 0.000 0.000 0.240 142 K C -0.267 176.522 176.600 0.315 0.000 0.989 142 K CA -0.142 56.220 56.287 0.124 0.000 0.985 142 K CB 1.251 33.715 32.500 -0.060 0.000 1.221 142 K HN 0.116 nan 8.250 nan 0.000 0.458 143 H N 2.202 121.463 119.070 0.318 0.000 2.329 143 H HA 0.082 4.638 4.556 -0.000 0.000 0.306 143 H C 0.016 175.707 175.328 0.605 0.000 1.062 143 H CA 1.537 57.864 56.048 0.465 0.000 1.364 143 H CB 0.398 30.523 29.762 0.606 0.000 1.409 143 H HN 0.491 nan 8.280 nan 0.000 0.519 144 F N -1.273 119.027 119.950 0.584 0.000 2.779 144 F HA 0.502 5.029 4.527 -0.000 0.000 0.316 144 F C -1.630 174.398 175.800 0.381 0.000 1.164 144 F CA -1.470 56.792 58.000 0.437 0.000 0.924 144 F CB 1.207 40.378 39.000 0.284 0.000 1.348 144 F HN -0.012 nan 8.300 nan 0.000 0.467 145 R N 1.329 122.014 120.500 0.309 0.000 2.808 145 R HA 0.851 5.191 4.340 0.000 0.000 0.272 145 R C -2.197 174.295 176.300 0.321 0.000 0.995 145 R CA -0.970 55.166 56.100 0.060 0.000 0.917 145 R CB 2.440 32.281 30.300 -0.766 0.000 1.217 145 R HN 0.837 nan 8.270 nan 0.000 0.471 146 I N 2.881 123.685 120.570 0.390 0.000 2.466 146 I HA 0.530 4.700 4.170 0.000 0.000 0.289 146 I C -1.101 175.313 176.117 0.495 0.000 1.026 146 I CA -0.929 60.569 61.300 0.331 0.000 1.078 146 I CB 1.672 39.850 38.000 0.296 0.000 1.249 146 I HN 0.695 nan 8.210 nan 0.000 0.429 147 F N 4.622 124.747 119.950 0.292 0.000 2.645 147 F HA 0.673 5.200 4.527 -0.000 0.000 0.310 147 F C -1.047 174.875 175.800 0.203 0.000 1.102 147 F CA -1.059 57.109 58.000 0.280 0.000 0.952 147 F CB 1.432 40.494 39.000 0.103 0.000 1.326 147 F HN 0.290 nan 8.300 nan 0.000 0.456 148 R N 2.079 122.631 120.500 0.087 0.000 2.562 148 R HA 0.568 4.908 4.340 0.000 0.000 0.298 148 R C -1.639 174.632 176.300 -0.049 0.000 0.961 148 R CA -0.214 55.655 56.100 -0.384 0.000 0.881 148 R CB 2.065 31.462 30.300 -1.505 0.000 1.159 148 R HN 1.080 nan 8.270 nan 0.000 0.450 149 E N 3.386 123.657 120.200 0.118 0.000 2.343 149 E HA 0.176 4.526 4.350 0.000 0.000 0.278 149 E C -1.394 175.390 176.600 0.307 0.000 0.910 149 E CA -0.778 55.781 56.400 0.265 0.000 0.757 149 E CB 2.389 32.331 29.700 0.403 0.000 1.218 149 E HN 0.339 nan 8.360 nan 0.000 0.435 150 V N 3.992 124.073 119.914 0.278 0.000 2.403 150 V HA 0.210 4.330 4.120 0.000 0.000 0.265 150 V C 1.100 177.272 176.094 0.130 0.000 1.034 150 V CA 0.786 63.184 62.300 0.163 0.000 1.036 150 V CB 0.211 32.062 31.823 0.047 0.000 1.032 150 V HN 0.726 nan 8.190 nan 0.000 0.478 151 G N 6.995 115.871 108.800 0.128 0.000 2.525 151 G HA2 0.225 4.185 3.960 0.000 0.000 0.276 151 G HA3 0.225 4.185 3.960 0.000 0.000 0.276 151 G C -0.748 174.194 174.900 0.071 0.000 1.388 151 G CA -0.211 44.966 45.100 0.127 0.000 1.050 151 G HN 0.575 nan 8.290 nan 0.000 0.520 152 P HA -0.013 nan 4.420 nan 0.000 0.217 152 P C 1.017 178.329 177.300 0.020 0.000 1.151 152 P CA 0.931 64.054 63.100 0.038 0.000 0.828 152 P CB 0.186 31.910 31.700 0.040 0.000 0.788 153 K N -0.162 120.249 120.400 0.018 0.000 2.611 153 K HA -0.040 4.280 4.320 0.000 0.000 0.193 153 K C 0.382 176.974 176.600 -0.013 0.000 1.026 153 K CA -0.079 56.210 56.287 0.003 0.000 1.063 153 K CB -1.310 31.192 32.500 0.004 0.000 0.839 153 K HN 0.076 nan 8.250 nan 0.000 0.505 154 N N 0.995 119.685 118.700 -0.017 0.000 2.758 154 N HA -0.164 4.576 4.740 0.000 0.000 0.248 154 N C -1.385 174.072 175.510 -0.088 0.000 1.076 154 N CA 0.893 53.914 53.050 -0.047 0.000 0.696 154 N CB -1.081 37.378 38.487 -0.046 0.000 0.979 154 N HN 0.404 nan 8.380 nan 0.000 0.550 155 S N -1.029 114.629 115.700 -0.069 0.000 2.547 155 S HA 0.485 4.955 4.470 0.000 0.000 0.281 155 S C -0.256 174.329 174.600 -0.025 0.000 1.118 155 S CA -0.925 57.220 58.200 -0.093 0.000 0.947 155 S CB 0.977 64.153 63.200 -0.040 0.000 1.053 155 S HN 0.226 nan 8.310 nan 0.000 0.482 156 Y N 1.821 122.098 120.300 -0.039 0.000 2.805 156 Y HA 0.236 4.786 4.550 0.000 0.000 0.337 156 Y C 0.491 176.343 175.900 -0.081 0.000 1.252 156 Y CA 0.051 58.105 58.100 -0.075 0.000 1.515 156 Y CB 0.358 38.740 38.460 -0.130 0.000 1.305 156 Y HN 0.531 nan 8.280 nan 0.000 0.600 157 I N 2.222 122.844 120.570 0.087 0.000 2.686 157 I HA 0.456 4.626 4.170 0.000 0.000 0.295 157 I C -0.766 175.193 176.117 -0.264 0.000 1.114 157 I CA -0.943 60.288 61.300 -0.114 0.000 1.038 157 I CB 2.049 39.943 38.000 -0.177 0.000 1.238 157 I HN 0.592 nan 8.210 nan 0.000 0.420 158 A N 5.551 128.172 122.820 -0.332 0.000 2.306 158 A HA 0.785 5.105 4.320 0.000 0.000 0.314 158 A C -1.598 175.593 177.584 -0.655 0.000 1.164 158 A CA -0.062 51.807 52.037 -0.279 0.000 0.822 158 A CB 0.503 19.552 19.000 0.082 0.000 1.130 158 A HN 0.617 nan 8.150 nan 0.000 0.496 159 Y N 0.207 120.187 120.300 -0.533 0.000 2.553 159 Y HA 0.597 5.147 4.550 0.000 0.000 0.347 159 Y C -0.266 175.262 175.900 -0.619 0.000 1.019 159 Y CA -0.554 57.138 58.100 -0.681 0.000 1.032 159 Y CB 2.296 40.094 38.460 -1.102 0.000 1.284 159 Y HN 0.673 nan 8.280 nan 0.000 0.466 160 I N 2.207 122.657 120.570 -0.201 0.000 2.433 160 I HA 0.408 4.578 4.170 0.000 0.000 0.292 160 I C -1.158 174.976 176.117 0.027 0.000 1.001 160 I CA -0.428 60.811 61.300 -0.102 0.000 1.119 160 I CB 1.341 39.228 38.000 -0.187 0.000 1.289 160 I HN 0.724 nan 8.210 nan 0.000 0.438 161 E N 5.748 126.050 120.200 0.171 0.000 2.224 161 E HA 0.240 4.590 4.350 0.000 0.000 0.265 161 E C -1.662 175.052 176.600 0.190 0.000 0.878 161 E CA -0.743 55.762 56.400 0.175 0.000 0.759 161 E CB 1.533 31.431 29.700 0.330 0.000 1.164 161 E HN 0.553 nan 8.360 nan 0.000 0.414 162 D N 1.896 122.297 120.400 0.001 0.000 2.177 162 D HA 0.196 4.836 4.640 0.000 0.000 0.247 162 D C -0.186 176.031 176.300 -0.139 0.000 1.063 162 D CA -0.059 53.957 54.000 0.026 0.000 0.867 162 D CB 0.731 41.483 40.800 -0.081 0.000 1.168 162 D HN 0.560 nan 8.370 nan 0.000 0.445 163 H N 0.925 120.084 119.070 0.147 0.000 3.540 163 H HA 0.130 4.686 4.556 -0.000 0.000 0.259 163 H C 0.202 175.548 175.328 0.030 0.000 1.197 163 H CA -0.149 55.977 56.048 0.131 0.000 1.136 163 H CB 0.522 30.450 29.762 0.276 0.000 1.605 163 H HN 0.451 nan 8.280 nan 0.000 0.657 164 S N -0.250 115.435 115.700 -0.025 0.000 2.624 164 S HA 0.244 4.714 4.470 0.000 0.000 0.263 164 S C 1.567 176.110 174.600 -0.096 0.000 1.287 164 S CA 0.116 58.177 58.200 -0.231 0.000 0.990 164 S CB 1.841 64.479 63.200 -0.937 0.000 0.950 164 S HN 0.273 nan 8.310 nan 0.000 0.561 165 G N 0.555 109.329 108.800 -0.042 0.000 2.459 165 G HA2 -0.039 3.921 3.960 0.000 0.000 0.213 165 G HA3 -0.039 3.921 3.960 0.000 0.000 0.213 165 G C 1.162 176.078 174.900 0.028 0.000 1.155 165 G CA -0.098 45.008 45.100 0.010 0.000 0.811 165 G HN 0.683 nan 8.290 nan 0.000 0.534 166 N N 0.730 119.472 118.700 0.071 0.000 2.392 166 N HA 0.208 4.948 4.740 0.000 0.000 0.177 166 N C 0.888 176.487 175.510 0.149 0.000 1.066 166 N CA 1.036 54.171 53.050 0.142 0.000 0.895 166 N CB 0.937 39.563 38.487 0.233 0.000 0.988 166 N HN 0.443 nan 8.380 nan 0.000 0.457 167 G N -0.309 108.515 108.800 0.040 0.000 2.627 167 G HA2 -0.085 3.875 3.960 0.000 0.000 0.680 167 G HA3 -0.085 3.875 3.960 0.000 0.000 0.680 167 G C -1.177 173.707 174.900 -0.027 0.000 1.341 167 G CA -0.890 44.122 45.100 -0.146 0.000 0.835 167 G HN -0.019 nan 8.290 nan 0.000 0.643 168 T N 1.696 116.091 114.554 -0.265 0.000 2.792 168 T HA 0.691 5.041 4.350 0.000 0.000 0.280 168 T C -0.652 173.826 174.700 -0.369 0.000 0.990 168 T CA -0.167 61.856 62.100 -0.127 0.000 0.960 168 T CB 0.756 69.558 68.868 -0.110 0.000 0.939 168 T HN 0.458 nan 8.240 nan 0.000 0.439 169 F N 1.618 121.489 119.950 -0.132 0.000 2.469 169 F HA 0.631 5.158 4.527 -0.000 0.000 0.332 169 F C -0.058 175.638 175.800 -0.173 0.000 1.103 169 F CA -1.256 56.669 58.000 -0.125 0.000 0.979 169 F CB 1.430 40.376 39.000 -0.090 0.000 1.137 169 F HN 0.158 nan 8.300 nan 0.000 0.463 170 V N 3.269 123.195 119.914 0.020 0.000 2.384 170 V HA 0.278 4.398 4.120 0.000 0.000 0.287 170 V C -0.205 175.884 176.094 -0.009 0.000 1.020 170 V CA -1.218 61.053 62.300 -0.049 0.000 0.850 170 V CB 1.161 32.925 31.823 -0.100 0.000 0.987 170 V HN 0.834 nan 8.190 nan 0.000 0.436 171 N N 3.489 122.175 118.700 -0.023 0.000 2.714 171 N HA -0.227 4.513 4.740 0.000 0.000 0.252 171 N C 0.899 176.411 175.510 0.002 0.000 1.014 171 N CA 1.367 54.408 53.050 -0.016 0.000 0.735 171 N CB -0.903 37.577 38.487 -0.012 0.000 0.924 171 N HN 1.027 nan 8.380 nan 0.000 0.540 172 T N -2.123 112.441 114.554 0.017 0.000 7.990 172 T HA -0.238 4.112 4.350 0.000 0.000 0.305 172 T C -0.088 174.706 174.700 0.157 0.000 2.080 172 T CA 1.606 63.718 62.100 0.020 0.000 3.423 172 T CB -0.683 68.175 68.868 -0.015 0.000 1.630 172 T HN 0.603 nan 8.240 nan 0.000 0.911 173 E N 1.193 121.478 120.200 0.141 0.000 2.229 173 E HA 0.449 4.799 4.350 0.000 0.000 0.283 173 E C -0.192 176.479 176.600 0.117 0.000 1.030 173 E CA -0.584 55.895 56.400 0.132 0.000 0.836 173 E CB 1.037 30.761 29.700 0.040 0.000 1.068 173 E HN 0.236 nan 8.360 nan 0.000 0.401 174 L N 4.633 125.890 121.223 0.056 0.000 2.513 174 L HA -0.050 4.290 4.340 0.000 0.000 0.272 174 L C 0.604 177.324 176.870 -0.250 0.000 1.187 174 L CA 0.561 55.187 54.840 -0.357 0.000 0.895 174 L CB 0.972 42.823 42.059 -0.347 0.000 1.147 174 L HN 0.510 nan 8.230 nan 0.000 0.483 175 V N 4.541 124.271 119.914 -0.306 0.000 2.488 175 V HA 0.225 4.345 4.120 0.000 0.000 0.246 175 V C 1.194 177.184 176.094 -0.173 0.000 1.046 175 V CA 0.997 63.182 62.300 -0.192 0.000 1.053 175 V CB -1.451 30.267 31.823 -0.176 0.000 0.679 175 V HN 1.233 nan 8.190 nan 0.000 0.458 176 G N 1.017 109.684 108.800 -0.221 0.000 2.895 176 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 176 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 176 G C -0.498 174.314 174.900 -0.146 0.000 1.108 176 G CA -0.197 44.804 45.100 -0.165 0.000 0.761 176 G HN 0.590 nan 8.290 nan 0.000 0.611 177 K N 1.205 121.531 120.400 -0.123 0.000 2.484 177 K HA 0.503 4.823 4.320 0.000 0.000 0.280 177 K C 1.679 178.205 176.600 -0.124 0.000 1.013 177 K CA 1.769 57.989 56.287 -0.112 0.000 1.029 177 K CB 0.329 32.791 32.500 -0.063 0.000 0.902 177 K HN 2.416 nan 8.250 nan 0.000 0.481 178 G N 2.831 111.503 108.800 -0.213 0.000 2.205 178 G HA2 -0.318 3.642 3.960 0.000 0.000 0.261 178 G HA3 -0.318 3.642 3.960 0.000 0.000 0.261 178 G C -0.169 174.631 174.900 -0.168 0.000 0.980 178 G CA 0.689 45.665 45.100 -0.205 0.000 0.632 178 G HN 0.610 nan 8.290 nan 0.000 0.533 179 K N 0.159 120.470 120.400 -0.148 0.000 2.090 179 K HA 0.684 5.004 4.320 0.000 0.000 0.249 179 K C 0.577 177.134 176.600 -0.071 0.000 0.995 179 K CA -0.524 55.708 56.287 -0.091 0.000 0.914 179 K CB 0.993 33.448 32.500 -0.076 0.000 1.057 179 K HN 0.525 nan 8.250 nan 0.000 0.462 180 R N 0.568 121.052 120.500 -0.027 0.000 2.808 180 R HA 0.559 4.899 4.340 0.000 0.000 0.272 180 R C -1.253 175.071 176.300 0.039 0.000 0.995 180 R CA -1.017 55.093 56.100 0.016 0.000 0.917 180 R CB 1.998 32.324 30.300 0.044 0.000 1.217 180 R HN 0.641 nan 8.270 nan 0.000 0.471 181 R N 2.068 122.616 120.500 0.079 0.000 2.594 181 R HA 0.399 4.739 4.340 0.000 0.000 0.265 181 R C -2.933 173.409 176.300 0.070 0.000 1.070 181 R CA -1.799 54.345 56.100 0.074 0.000 0.909 181 R CB 2.631 32.920 30.300 -0.018 0.000 1.243 181 R HN 0.514 nan 8.270 nan 0.000 0.455 182 P HA 0.043 nan 4.420 nan 0.000 0.268 182 P C -1.190 175.964 177.300 -0.245 0.000 1.205 182 P CA -0.316 62.611 63.100 -0.288 0.000 0.771 182 P CB 0.500 32.053 31.700 -0.245 0.000 0.858 183 L N 4.392 125.413 121.223 -0.336 0.000 2.318 183 L HA 0.382 4.722 4.340 0.000 0.000 0.277 183 L C -0.323 176.447 176.870 -0.167 0.000 1.008 183 L CA -0.267 54.359 54.840 -0.358 0.000 0.846 183 L CB 0.070 41.709 42.059 -0.700 0.000 1.220 183 L HN 0.227 nan 8.230 nan 0.000 0.423 184 N N 2.541 121.225 118.700 -0.027 0.000 2.476 184 N HA 0.207 4.947 4.740 0.000 0.000 0.275 184 N C -0.386 175.287 175.510 0.272 0.000 1.190 184 N CA -0.622 52.498 53.050 0.115 0.000 0.977 184 N CB 0.660 39.178 38.487 0.052 0.000 1.200 184 N HN 0.554 nan 8.380 nan 0.000 0.515 185 N N 1.006 119.850 118.700 0.240 0.000 2.353 185 N HA -0.091 4.649 4.740 0.000 0.000 0.248 185 N C 0.012 175.636 175.510 0.190 0.000 1.240 185 N CA 0.565 53.741 53.050 0.209 0.000 0.862 185 N CB 0.080 38.644 38.487 0.128 0.000 1.086 185 N HN 0.418 nan 8.380 nan 0.000 0.453 186 N N -0.198 118.629 118.700 0.212 0.000 2.878 186 N HA -0.191 4.549 4.740 0.000 0.000 0.247 186 N C -1.174 174.396 175.510 0.101 0.000 1.021 186 N CA 0.806 53.966 53.050 0.184 0.000 0.873 186 N CB -1.576 37.017 38.487 0.177 0.000 1.128 186 N HN 0.445 nan 8.380 nan 0.000 0.571 187 S N 1.065 116.832 115.700 0.112 0.000 2.531 187 S HA 0.149 4.619 4.470 0.000 0.000 0.279 187 S C 0.509 175.102 174.600 -0.012 0.000 1.305 187 S CA -0.158 58.067 58.200 0.040 0.000 1.058 187 S CB 1.279 64.483 63.200 0.008 0.000 0.899 187 S HN 0.076 nan 8.310 nan 0.000 0.493 188 E N 2.140 122.316 120.200 -0.039 0.000 2.197 188 E HA 0.356 4.706 4.350 0.000 0.000 0.281 188 E C -0.666 175.870 176.600 -0.107 0.000 0.995 188 E CA -0.253 56.103 56.400 -0.074 0.000 0.808 188 E CB 1.015 30.673 29.700 -0.071 0.000 1.093 188 E HN 0.492 nan 8.360 nan 0.000 0.394 189 I N 2.550 123.036 120.570 -0.140 0.000 2.339 189 I HA 0.441 4.611 4.170 0.000 0.000 0.290 189 I C -0.220 175.758 176.117 -0.233 0.000 0.994 189 I CA -0.590 60.587 61.300 -0.204 0.000 1.191 189 I CB 1.565 39.405 38.000 -0.266 0.000 1.343 189 I HN 0.462 nan 8.210 nan 0.000 0.458 190 A N 7.677 130.401 122.820 -0.160 0.000 2.355 190 A HA 0.903 5.223 4.320 0.000 0.000 0.324 190 A C -0.847 176.729 177.584 -0.014 0.000 1.117 190 A CA -0.567 51.377 52.037 -0.155 0.000 0.785 190 A CB 1.208 20.101 19.000 -0.177 0.000 1.254 190 A HN 0.683 nan 8.150 nan 0.000 0.453 191 L N 1.462 122.642 121.223 -0.072 0.000 2.346 191 L HA 0.542 4.882 4.340 0.000 0.000 0.274 191 L C 1.114 178.163 176.870 0.299 0.000 1.007 191 L CA -0.480 54.415 54.840 0.093 0.000 0.818 191 L CB 1.563 43.395 42.059 -0.379 0.000 1.284 191 L HN 0.984 nan 8.230 nan 0.000 0.424 192 S N 0.885 116.904 115.700 0.532 0.000 1.794 192 S HA -0.239 4.231 4.470 0.000 0.000 0.226 192 S C 0.101 174.887 174.600 0.310 0.000 0.924 192 S CA 1.474 59.948 58.200 0.457 0.000 1.546 192 S CB -0.959 62.463 63.200 0.370 0.000 2.033 192 S HN 0.542 nan 8.310 nan 0.000 0.543 193 L N 1.509 122.753 121.223 0.035 0.000 2.346 193 L HA 0.474 4.814 4.340 0.000 0.000 0.274 193 L C 1.318 177.740 176.870 -0.747 0.000 1.007 193 L CA 0.157 54.847 54.840 -0.250 0.000 0.818 193 L CB 1.781 43.759 42.059 -0.135 0.000 1.284 193 L HN 0.350 nan 8.230 nan 0.000 0.424 194 S N 1.043 116.053 115.700 -1.151 0.000 2.537 194 S HA -0.040 4.430 4.470 0.000 0.000 0.240 194 S C 1.282 175.541 174.600 -0.568 0.000 0.981 194 S CA 0.671 58.071 58.200 -1.332 0.000 0.948 194 S CB -0.145 62.567 63.200 -0.814 0.000 0.759 194 S HN 0.716 nan 8.310 nan 0.000 0.531 195 R N 0.741 121.009 120.500 -0.385 0.000 2.509 195 R HA 0.269 4.609 4.340 0.000 0.000 0.297 195 R C 0.324 176.504 176.300 -0.200 0.000 0.951 195 R CA -0.077 55.882 56.100 -0.235 0.000 1.103 195 R CB 0.016 30.213 30.300 -0.172 0.000 1.283 195 R HN 0.484 nan 8.270 nan 0.000 0.534 196 N N 2.332 120.901 118.700 -0.218 0.000 3.245 196 N HA 0.018 4.758 4.740 0.000 0.000 0.296 196 N C -0.782 174.602 175.510 -0.210 0.000 1.254 196 N CA -0.011 52.941 53.050 -0.164 0.000 1.190 196 N CB 0.313 38.742 38.487 -0.096 0.000 1.460 196 N HN -0.006 nan 8.380 nan 0.000 0.538 197 K N 0.843 121.111 120.400 -0.220 0.000 2.524 197 K HA -0.007 4.313 4.320 0.000 0.000 0.279 197 K C 0.562 176.926 176.600 -0.395 0.000 0.993 197 K CA -0.013 56.112 56.287 -0.269 0.000 1.030 197 K CB 1.553 33.916 32.500 -0.228 0.000 0.891 197 K HN 0.179 nan 8.250 nan 0.000 0.488 198 V N 3.164 122.746 119.914 -0.554 0.000 3.350 198 V HA 0.196 4.316 4.120 0.000 0.000 0.246 198 V C -0.333 175.158 176.094 -1.004 0.000 1.363 198 V CA 0.231 61.944 62.300 -0.977 0.000 1.162 198 V CB 0.248 31.170 31.823 -1.502 0.000 0.947 198 V HN 0.591 nan 8.190 nan 0.000 0.454 199 F N -0.985 118.729 119.950 -0.394 0.000 2.613 199 F HA 0.701 5.228 4.527 0.000 0.000 0.310 199 F C -0.731 174.910 175.800 -0.265 0.000 1.085 199 F CA -1.150 56.663 58.000 -0.312 0.000 0.945 199 F CB 2.375 41.199 39.000 -0.294 0.000 1.298 199 F HN -0.348 nan 8.300 nan 0.000 0.455 200 V N 2.246 122.148 119.914 -0.020 0.000 2.555 200 V HA 0.340 4.460 4.120 0.000 0.000 0.302 200 V C -1.053 174.826 176.094 -0.357 0.000 1.038 200 V CA -0.876 61.309 62.300 -0.191 0.000 0.887 200 V CB 1.986 33.668 31.823 -0.234 0.000 0.991 200 V HN 0.550 nan 8.190 nan 0.000 0.434 201 F N 5.242 124.924 119.950 -0.447 0.000 2.415 201 F HA 0.700 5.227 4.527 0.000 0.000 0.348 201 F C -0.851 174.713 175.800 -0.393 0.000 1.119 201 F CA -0.978 56.783 58.000 -0.398 0.000 1.069 201 F CB 0.766 39.625 39.000 -0.235 0.000 1.124 201 F HN 0.363 nan 8.300 nan 0.000 0.472 202 F N 4.617 124.162 119.950 -0.674 0.000 2.449 202 F HA 0.215 4.742 4.527 0.000 0.000 0.342 202 F C -0.276 175.048 175.800 -0.793 0.000 1.127 202 F CA -1.190 56.496 58.000 -0.525 0.000 0.975 202 F CB 1.233 40.048 39.000 -0.307 0.000 1.146 202 F HN 0.374 nan 8.300 nan 0.000 0.444 203 D N 4.733 124.935 120.400 -0.329 0.000 2.336 203 D HA 0.176 4.816 4.640 0.000 0.000 0.249 203 D C 0.212 176.471 176.300 -0.068 0.000 1.213 203 D CA -0.029 53.853 54.000 -0.197 0.000 0.870 203 D CB 0.842 41.671 40.800 0.048 0.000 1.076 203 D HN 0.516 nan 8.370 nan 0.000 0.483 204 L N 3.573 124.760 121.223 -0.060 0.000 2.779 204 L HA 0.119 4.459 4.340 0.000 0.000 0.239 204 L C 1.509 178.407 176.870 0.047 0.000 1.245 204 L CA -0.055 54.771 54.840 -0.023 0.000 1.064 204 L CB -0.215 41.817 42.059 -0.045 0.000 1.350 204 L HN 0.397 nan 8.230 nan 0.000 0.455 205 T N -1.267 113.332 114.554 0.074 0.000 3.037 205 T HA 0.025 4.375 4.350 0.000 0.000 0.252 205 T C 1.740 176.476 174.700 0.061 0.000 1.073 205 T CA 0.464 62.623 62.100 0.099 0.000 1.091 205 T CB 0.435 69.388 68.868 0.141 0.000 0.935 205 T HN 0.179 nan 8.240 nan 0.000 0.488 206 V N 0.854 120.791 119.914 0.037 0.000 2.992 206 V HA 0.115 4.235 4.120 0.000 0.000 0.250 206 V C 1.124 177.219 176.094 0.002 0.000 1.090 206 V CA 0.184 62.496 62.300 0.020 0.000 1.101 206 V CB -0.197 31.635 31.823 0.015 0.000 0.743 206 V HN 0.364 nan 8.190 nan 0.000 0.468 207 D N 0.000 120.394 120.400 -0.011 0.000 6.856 207 D HA 0.000 4.640 4.640 0.000 0.000 0.175 207 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 207 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683