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 3e3c_1_A DATA FIRST_RESID -6 DATA SEQUENCE GLVPRGSMIM KDGIYSIIFI SNEDSCGEGI LIKNGNMITG GDIASVYQGV DATA SEQUENCE LSEDEDIILH VHRYNYEIPS VLNIEQDYQL VIPKKVLSND NNLTLHCHVR DATA SEQUENCE GNEKLFVDVY AKFIEPLV 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -6 G C 0.000 174.920 174.900 0.034 0.000 0.946 -6 G CA 0.000 45.116 45.100 0.027 0.000 0.502 -5 L N 0.664 121.911 121.223 0.040 0.000 2.439 -5 L HA 0.647 4.986 4.340 -0.003 0.000 0.269 -5 L C 0.794 177.683 176.870 0.032 0.000 1.179 -5 L CA -0.360 54.508 54.840 0.046 0.000 0.828 -5 L CB 1.378 43.472 42.059 0.059 0.000 1.106 -5 L HN 0.857 nan 8.230 nan 0.000 0.467 -4 V N 0.328 120.261 119.914 0.031 0.000 2.888 -4 V HA 0.627 4.746 4.120 -0.003 0.000 0.309 -4 V C -2.748 173.358 176.094 0.021 0.000 1.114 -4 V CA -2.466 59.847 62.300 0.021 0.000 0.940 -4 V CB 1.862 33.695 31.823 0.016 0.000 1.021 -4 V HN 0.539 nan 8.190 nan 0.000 0.426 -3 P HA 0.386 nan 4.420 nan 0.000 0.262 -3 P C -0.665 176.642 177.300 0.012 0.000 1.199 -3 P CA 0.450 63.558 63.100 0.013 0.000 0.763 -3 P CB 0.199 31.904 31.700 0.008 0.000 0.790 -2 R N 1.968 122.476 120.500 0.013 0.000 2.764 -2 R HA 0.597 4.935 4.340 -0.003 0.000 0.270 -2 R C -0.092 176.213 176.300 0.008 0.000 1.014 -2 R CA -1.046 55.060 56.100 0.010 0.000 0.904 -2 R CB 1.588 31.895 30.300 0.013 0.000 1.236 -2 R HN 0.424 nan 8.270 nan 0.000 0.466 -1 G N 0.155 108.959 108.800 0.006 0.000 2.354 -1 G HA2 0.081 4.039 3.960 -0.003 0.000 0.266 -1 G HA3 0.081 4.039 3.960 -0.003 0.000 0.266 -1 G C 0.998 175.899 174.900 0.001 0.000 1.242 -1 G CA -0.129 44.973 45.100 0.003 0.000 0.923 -1 G HN 0.678 nan 8.290 nan 0.000 0.476 0 S N 2.869 118.566 115.700 -0.005 0.000 2.440 0 S HA -0.248 4.221 4.470 -0.003 0.000 0.240 0 S C 1.959 176.549 174.600 -0.017 0.000 1.014 0 S CA 1.401 59.591 58.200 -0.016 0.000 0.980 0 S CB -0.236 62.948 63.200 -0.026 0.000 0.775 0 S HN 0.563 nan 8.310 nan 0.000 0.499 1 M N -0.205 119.391 119.600 -0.006 0.000 2.659 1 M HA 0.274 4.752 4.480 -0.003 0.000 0.243 1 M C 0.825 177.129 176.300 0.008 0.000 1.111 1 M CA 0.482 55.782 55.300 -0.000 0.000 1.070 1 M CB -0.104 32.498 32.600 0.002 0.000 1.525 1 M HN 0.269 nan 8.290 nan 0.000 0.517 2 I N 0.163 120.738 120.570 0.008 0.000 3.419 2 I HA 0.061 4.229 4.170 -0.003 0.000 0.286 2 I C 0.540 176.672 176.117 0.026 0.000 1.268 2 I CA 0.394 61.702 61.300 0.014 0.000 1.414 2 I CB -0.137 37.868 38.000 0.009 0.000 1.074 2 I HN 0.223 nan 8.210 nan 0.000 0.457 3 M N 1.421 121.039 119.600 0.030 0.000 2.240 3 M HA -0.102 4.376 4.480 -0.003 0.000 0.346 3 M C 0.510 176.885 176.300 0.126 0.000 1.236 3 M CA 1.002 56.346 55.300 0.074 0.000 0.986 3 M CB -0.070 32.534 32.600 0.007 0.000 1.786 3 M HN 0.023 nan 8.290 nan 0.000 0.457 4 K N 2.018 122.520 120.400 0.169 0.000 2.258 4 K HA 0.111 4.429 4.320 -0.003 0.000 0.264 4 K C -0.613 176.166 176.600 0.298 0.000 1.007 4 K CA -0.620 55.743 56.287 0.127 0.000 0.941 4 K CB 0.348 32.794 32.500 -0.089 0.000 0.966 4 K HN 0.471 nan 8.250 nan 0.000 0.480 5 D N 0.432 120.966 120.400 0.223 0.000 2.372 5 D HA 0.402 5.040 4.640 -0.003 0.000 0.243 5 D C 0.619 177.123 176.300 0.339 0.000 1.121 5 D CA 0.620 54.770 54.000 0.250 0.000 0.898 5 D CB 1.349 42.236 40.800 0.146 0.000 1.202 5 D HN 0.697 nan 8.370 nan 0.000 0.428 6 G N -0.212 108.756 108.800 0.280 0.000 2.350 6 G HA2 0.134 4.092 3.960 -0.003 0.000 0.282 6 G HA3 0.134 4.092 3.960 -0.003 0.000 0.282 6 G C -1.405 173.503 174.900 0.014 0.000 1.314 6 G CA -0.934 44.223 45.100 0.094 0.000 0.915 6 G HN 0.393 nan 8.290 nan 0.000 0.499 7 I N 0.552 120.951 120.570 -0.285 0.000 2.377 7 I HA 0.554 4.722 4.170 -0.003 0.000 0.293 7 I C -0.824 175.077 176.117 -0.360 0.000 0.987 7 I CA -0.727 60.471 61.300 -0.171 0.000 1.185 7 I CB 1.500 39.397 38.000 -0.172 0.000 1.341 7 I HN 0.411 nan 8.210 nan 0.000 0.455 8 Y N 3.048 123.273 120.300 -0.126 0.000 2.509 8 Y HA 0.415 4.964 4.550 -0.002 0.000 0.341 8 Y C 0.435 176.295 175.900 -0.067 0.000 1.038 8 Y CA -0.720 57.318 58.100 -0.104 0.000 1.089 8 Y CB 2.064 40.505 38.460 -0.032 0.000 1.241 8 Y HN 0.446 nan 8.280 nan 0.000 0.468 9 S N 2.308 118.053 115.700 0.075 0.000 2.541 9 S HA 0.742 5.211 4.470 -0.003 0.000 0.283 9 S C -0.911 173.714 174.600 0.041 0.000 1.196 9 S CA -0.347 57.878 58.200 0.042 0.000 1.062 9 S CB 0.155 63.360 63.200 0.008 0.000 1.009 9 S HN 0.570 nan 8.310 nan 0.000 0.502 10 I N 4.143 124.754 120.570 0.068 0.000 2.619 10 I HA 0.518 4.687 4.170 -0.003 0.000 0.292 10 I C -1.221 174.929 176.117 0.055 0.000 1.100 10 I CA -0.730 60.619 61.300 0.081 0.000 1.043 10 I CB 1.915 40.019 38.000 0.173 0.000 1.239 10 I HN 0.613 nan 8.210 nan 0.000 0.420 11 I N 6.457 127.065 120.570 0.064 0.000 2.582 11 I HA 0.501 4.669 4.170 -0.003 0.000 0.292 11 I C -1.255 174.871 176.117 0.014 0.000 1.066 11 I CA -0.648 60.603 61.300 -0.082 0.000 1.053 11 I CB 1.902 39.934 38.000 0.052 0.000 1.241 11 I HN 0.351 nan 8.210 nan 0.000 0.421 12 F N 5.152 125.146 119.950 0.072 0.000 2.645 12 F HA 0.785 5.311 4.527 -0.003 0.000 0.310 12 F C -1.351 174.472 175.800 0.038 0.000 1.102 12 F CA -1.262 56.769 58.000 0.053 0.000 0.952 12 F CB 1.476 40.484 39.000 0.014 0.000 1.326 12 F HN 0.285 nan 8.300 nan 0.000 0.456 13 I N 2.125 122.873 120.570 0.297 0.000 2.569 13 I HA 0.585 4.753 4.170 -0.003 0.000 0.290 13 I C -0.569 175.627 176.117 0.132 0.000 1.088 13 I CA -0.457 60.949 61.300 0.177 0.000 1.047 13 I CB 2.140 40.204 38.000 0.107 0.000 1.237 13 I HN 0.992 nan 8.210 nan 0.000 0.421 14 S N 4.904 120.627 115.700 0.039 0.000 2.713 14 S HA 0.278 4.746 4.470 -0.003 0.000 0.277 14 S C 1.008 175.432 174.600 -0.293 0.000 1.168 14 S CA -0.423 57.689 58.200 -0.145 0.000 0.994 14 S CB 0.988 64.098 63.200 -0.150 0.000 1.054 14 S HN 0.782 nan 8.310 nan 0.000 0.555 15 N N 0.133 118.436 118.700 -0.663 0.000 2.396 15 N HA -0.117 4.621 4.740 -0.003 0.000 0.180 15 N C 0.728 176.070 175.510 -0.280 0.000 1.028 15 N CA 0.825 53.466 53.050 -0.682 0.000 0.893 15 N CB -0.414 37.428 38.487 -1.075 0.000 0.967 15 N HN 0.634 nan 8.380 nan 0.000 0.440 16 E N 0.590 120.656 120.200 -0.224 0.000 2.511 16 E HA -0.058 4.290 4.350 -0.003 0.000 0.196 16 E C -0.388 176.167 176.600 -0.075 0.000 1.066 16 E CA 0.164 56.490 56.400 -0.124 0.000 0.871 16 E CB -0.296 29.338 29.700 -0.110 0.000 0.863 16 E HN 0.336 nan 8.360 nan 0.000 0.520 17 D N -1.163 119.195 120.400 -0.070 0.000 3.017 17 D HA -0.152 4.486 4.640 -0.003 0.000 0.220 17 D C -1.040 175.253 176.300 -0.012 0.000 1.141 17 D CA 0.688 54.673 54.000 -0.025 0.000 0.848 17 D CB -1.237 39.554 40.800 -0.015 0.000 1.102 17 D HN 0.058 nan 8.370 nan 0.000 0.427 18 S N -0.325 115.369 115.700 -0.010 0.000 2.565 18 S HA 0.706 5.175 4.470 -0.003 0.000 0.290 18 S C 0.044 174.668 174.600 0.041 0.000 1.150 18 S CA -0.551 57.655 58.200 0.010 0.000 1.058 18 S CB 1.748 64.953 63.200 0.009 0.000 1.032 18 S HN 0.396 nan 8.310 nan 0.000 0.510 19 C N 1.668 120.976 119.300 0.014 0.000 2.401 19 C HA 1.012 5.470 4.460 -0.003 0.000 0.356 19 C C 0.843 175.771 174.990 -0.103 0.000 1.192 19 C CA -0.477 58.519 59.018 -0.037 0.000 2.028 19 C CB 0.926 28.624 27.740 -0.071 0.000 2.344 19 C HN 0.991 nan 8.230 nan 0.000 0.525 20 G N 0.643 109.178 108.800 -0.442 0.000 2.698 20 G HA2 0.653 4.612 3.960 -0.003 0.000 0.293 20 G HA3 0.653 4.612 3.960 -0.003 0.000 0.293 20 G C -2.066 172.153 174.900 -1.134 0.000 1.437 20 G CA -0.347 44.378 45.100 -0.625 0.000 0.852 20 G HN 0.725 nan 8.290 nan 0.000 0.499 21 E N -0.909 118.979 120.200 -0.521 0.000 2.369 21 E HA 0.754 5.102 4.350 -0.003 0.000 0.270 21 E C -0.106 176.491 176.600 -0.006 0.000 0.909 21 E CA -0.899 55.319 56.400 -0.303 0.000 0.775 21 E CB 2.841 32.457 29.700 -0.139 0.000 1.270 21 E HN 0.943 nan 8.360 nan 0.000 0.445 22 G N 0.527 109.393 108.800 0.110 0.000 2.489 22 G HA2 0.502 4.460 3.960 -0.003 0.000 0.305 22 G HA3 0.502 4.460 3.960 -0.003 0.000 0.305 22 G C -1.923 173.089 174.900 0.186 0.000 1.311 22 G CA -0.572 44.658 45.100 0.217 0.000 0.813 22 G HN 0.285 nan 8.290 nan 0.000 0.480 23 I N 0.016 120.696 120.570 0.182 0.000 2.603 23 I HA 0.727 4.896 4.170 -0.003 0.000 0.300 23 I C -0.587 175.643 176.117 0.187 0.000 1.017 23 I CA -1.064 60.320 61.300 0.139 0.000 1.098 23 I CB 1.892 39.934 38.000 0.069 0.000 1.279 23 I HN 0.452 nan 8.210 nan 0.000 0.437 24 L N 6.769 128.098 121.223 0.177 0.000 2.436 24 L HA 0.600 4.938 4.340 -0.003 0.000 0.268 24 L C -1.609 175.366 176.870 0.176 0.000 0.974 24 L CA -0.682 54.267 54.840 0.183 0.000 0.826 24 L CB 1.833 43.980 42.059 0.146 0.000 1.291 24 L HN 0.426 nan 8.230 nan 0.000 0.406 25 I N 4.300 124.949 120.570 0.131 0.000 2.474 25 I HA 0.418 4.586 4.170 -0.003 0.000 0.294 25 I C -0.353 175.833 176.117 0.116 0.000 1.005 25 I CA -0.264 61.114 61.300 0.130 0.000 1.113 25 I CB 1.850 39.891 38.000 0.069 0.000 1.289 25 I HN 0.360 nan 8.210 nan 0.000 0.436 26 K N 4.982 125.477 120.400 0.159 0.000 2.426 26 K HA 0.449 4.767 4.320 -0.003 0.000 0.254 26 K C -0.615 176.055 176.600 0.117 0.000 0.936 26 K CA -0.514 55.845 56.287 0.119 0.000 0.801 26 K CB 1.304 33.879 32.500 0.124 0.000 1.139 26 K HN 0.627 nan 8.250 nan 0.000 0.424 27 N N 2.401 121.146 118.700 0.075 0.000 2.205 27 N HA 0.229 4.967 4.740 -0.003 0.000 0.214 27 N C 1.082 176.626 175.510 0.056 0.000 1.196 27 N CA 0.780 53.868 53.050 0.063 0.000 1.092 27 N CB -0.058 38.454 38.487 0.042 0.000 1.422 27 N HN 0.666 nan 8.380 nan 0.000 0.483 28 G N 0.531 109.354 108.800 0.039 0.000 2.583 28 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.215 28 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.215 28 G C 0.930 175.849 174.900 0.031 0.000 1.481 28 G CA 0.399 45.518 45.100 0.033 0.000 0.948 28 G HN 0.437 nan 8.290 nan 0.000 0.511 29 N N -0.015 118.699 118.700 0.024 0.000 2.220 29 N HA 0.199 4.938 4.740 -0.003 0.000 0.195 29 N C 0.525 176.047 175.510 0.020 0.000 1.123 29 N CA -0.088 52.973 53.050 0.019 0.000 0.874 29 N CB 0.537 39.033 38.487 0.015 0.000 0.995 29 N HN 0.262 nan 8.380 nan 0.000 0.498 30 M N 1.315 120.930 119.600 0.025 0.000 2.219 30 M HA 0.230 4.708 4.480 -0.003 0.000 0.353 30 M C -0.262 176.057 176.300 0.031 0.000 1.304 30 M CA 0.626 55.941 55.300 0.026 0.000 1.115 30 M CB 0.955 33.569 32.600 0.023 0.000 1.664 30 M HN -0.179 nan 8.290 nan 0.000 0.459 31 I N 3.433 124.023 120.570 0.033 0.000 2.439 31 I HA 0.363 4.532 4.170 -0.003 0.000 0.285 31 I C -0.409 175.745 176.117 0.062 0.000 1.021 31 I CA -0.448 60.876 61.300 0.041 0.000 1.091 31 I CB 2.056 40.069 38.000 0.021 0.000 1.242 31 I HN 0.657 nan 8.210 nan 0.000 0.439 32 T N 1.804 116.397 114.554 0.065 0.000 2.893 32 T HA 0.921 5.269 4.350 -0.003 0.000 0.293 32 T C -0.305 174.434 174.700 0.066 0.000 1.027 32 T CA -0.782 61.350 62.100 0.053 0.000 0.988 32 T CB 2.544 71.416 68.868 0.008 0.000 1.043 32 T HN 0.814 nan 8.240 nan 0.000 0.461 33 G N -0.518 108.283 108.800 0.002 0.000 2.561 33 G HA2 0.854 4.812 3.960 -0.003 0.000 0.310 33 G HA3 0.854 4.812 3.960 -0.003 0.000 0.310 33 G C -0.511 174.033 174.900 -0.593 0.000 1.292 33 G CA -0.221 44.843 45.100 -0.059 0.000 0.811 33 G HN 1.677 nan 8.290 nan 0.000 0.482 34 G N -1.002 107.429 108.800 -0.615 0.000 2.328 34 G HA2 0.610 4.568 3.960 -0.003 0.000 0.299 34 G HA3 0.610 4.568 3.960 -0.003 0.000 0.299 34 G C -1.514 173.356 174.900 -0.050 0.000 1.435 34 G CA 0.584 45.250 45.100 -0.724 0.000 0.865 34 G HN 1.305 nan 8.290 nan 0.000 0.601 35 D N -1.833 118.629 120.400 0.103 0.000 2.846 35 D HA 0.521 5.159 4.640 -0.003 0.000 0.273 35 D C 1.509 177.923 176.300 0.189 0.000 1.145 35 D CA -0.129 53.988 54.000 0.195 0.000 1.091 35 D CB 0.152 41.131 40.800 0.298 0.000 1.364 35 D HN 0.749 nan 8.370 nan 0.000 0.613 36 I N -2.723 117.919 120.570 0.121 0.000 2.916 36 I HA 0.261 4.430 4.170 -0.003 0.000 0.267 36 I C 1.585 177.605 176.117 -0.162 0.000 1.263 36 I CA 1.234 62.585 61.300 0.085 0.000 1.471 36 I CB -1.043 36.983 38.000 0.043 0.000 1.089 36 I HN 0.437 nan 8.210 nan 0.000 0.468 37 A N -1.113 121.535 122.820 -0.287 0.000 2.226 37 A HA 0.588 4.906 4.320 -0.003 0.000 0.207 37 A C 1.002 178.133 177.584 -0.755 0.000 1.293 37 A CA 0.141 51.807 52.037 -0.618 0.000 0.968 37 A CB 0.147 18.966 19.000 -0.302 0.000 1.044 37 A HN 0.315 nan 8.150 nan 0.000 0.493 38 S N -1.099 114.449 115.700 -0.253 0.000 2.618 38 S HA 0.649 5.117 4.470 -0.003 0.000 0.277 38 S C -0.740 173.928 174.600 0.114 0.000 1.138 38 S CA -0.063 58.144 58.200 0.010 0.000 0.844 38 S CB 1.997 65.227 63.200 0.050 0.000 1.127 38 S HN 1.021 nan 8.310 nan 0.000 0.474 39 V N -0.318 119.630 119.914 0.057 0.000 3.001 39 V HA 0.946 5.064 4.120 -0.003 0.000 0.314 39 V C -1.979 173.930 176.094 -0.309 0.000 1.099 39 V CA -0.992 61.105 62.300 -0.339 0.000 0.989 39 V CB 1.196 32.940 31.823 -0.132 0.000 1.040 39 V HN 0.967 nan 8.190 nan 0.000 0.434 40 Y N -0.107 120.209 120.300 0.026 0.000 2.513 40 Y HA 0.839 5.388 4.550 -0.002 0.000 0.340 40 Y C -0.539 175.360 175.900 -0.002 0.000 1.055 40 Y CA -0.950 57.144 58.100 -0.011 0.000 1.020 40 Y CB 1.591 40.011 38.460 -0.066 0.000 1.301 40 Y HN 0.727 nan 8.280 nan 0.000 0.453 41 Q N 1.034 120.933 119.800 0.165 0.000 2.423 41 Q HA 0.857 5.196 4.340 -0.003 0.000 0.278 41 Q C -0.837 175.243 176.000 0.134 0.000 1.097 41 Q CA -1.246 54.626 55.803 0.115 0.000 0.809 41 Q CB 3.415 32.191 28.738 0.063 0.000 1.391 41 Q HN 1.126 nan 8.270 nan 0.000 0.428 42 G N -0.182 108.675 108.800 0.095 0.000 2.519 42 G HA2 0.449 4.407 3.960 -0.003 0.000 0.292 42 G HA3 0.449 4.407 3.960 -0.003 0.000 0.292 42 G C -1.835 173.093 174.900 0.046 0.000 1.507 42 G CA -0.464 44.683 45.100 0.077 0.000 0.806 42 G HN 0.332 nan 8.290 nan 0.000 0.523 43 V N 1.672 121.609 119.914 0.039 0.000 2.409 43 V HA 0.364 4.483 4.120 -0.003 0.000 0.291 43 V C 0.049 176.148 176.094 0.010 0.000 1.020 43 V CA -0.878 61.437 62.300 0.025 0.000 0.848 43 V CB 1.383 33.223 31.823 0.030 0.000 0.990 43 V HN 0.673 nan 8.190 nan 0.000 0.430 44 L N 4.813 126.038 121.223 0.004 0.000 2.700 44 L HA 0.129 4.467 4.340 -0.003 0.000 0.272 44 L C 1.535 178.406 176.870 0.001 0.000 1.176 44 L CA 1.391 56.230 54.840 -0.003 0.000 0.961 44 L CB -0.557 41.501 42.059 -0.002 0.000 1.249 44 L HN 1.001 nan 8.230 nan 0.000 0.487 45 S N 3.678 119.376 115.700 -0.002 0.000 2.499 45 S HA -0.052 4.416 4.470 -0.003 0.000 0.206 45 S C 0.801 175.403 174.600 0.003 0.000 1.165 45 S CA 1.275 59.476 58.200 0.001 0.000 1.503 45 S CB -0.283 nan 63.200 nan 0.000 1.004 45 S HN 0.755 nan 8.310 nan 0.000 0.385 46 E N -1.171 119.030 120.200 0.002 0.000 3.243 46 E HA 0.122 4.471 4.350 -0.003 0.000 0.178 46 E C 0.014 176.617 176.600 0.005 0.000 1.421 46 E CA 2.155 58.557 56.400 0.004 0.000 0.787 46 E CB -1.911 27.792 29.700 0.004 0.000 1.099 46 E HN 1.492 nan 8.360 nan 0.000 0.396 47 D N 0.489 120.893 120.400 0.005 0.000 4.262 47 D HA -0.082 4.556 4.640 -0.003 0.000 0.109 47 D C 0.176 176.480 176.300 0.007 0.000 0.444 47 D CA 0.614 54.618 54.000 0.006 0.000 0.626 47 D CB -1.216 nan 40.800 nan 0.000 1.579 47 D HN 0.530 nan 8.370 nan 0.000 0.165 48 E N -0.758 119.446 120.200 0.006 0.000 2.437 48 E HA 0.500 4.849 4.350 -0.003 0.000 0.280 48 E C -2.007 174.595 176.600 0.003 0.000 1.044 48 E CA -0.859 55.545 56.400 0.007 0.000 0.826 48 E CB 1.546 31.251 29.700 0.008 0.000 1.358 48 E HN 0.238 nan 8.360 nan 0.000 0.459 49 D N 1.198 121.599 120.400 0.002 0.000 2.348 49 D HA 0.189 4.827 4.640 -0.003 0.000 0.253 49 D C -0.333 175.954 176.300 -0.022 0.000 1.161 49 D CA 0.030 54.026 54.000 -0.005 0.000 0.876 49 D CB 0.476 41.275 40.800 -0.002 0.000 1.160 49 D HN 0.211 nan 8.370 nan 0.000 0.459 50 I N 3.725 124.277 120.570 -0.029 0.000 2.483 50 I HA 0.010 4.179 4.170 -0.003 0.000 0.291 50 I C -0.002 176.064 176.117 -0.085 0.000 1.112 50 I CA -0.037 61.236 61.300 -0.044 0.000 1.350 50 I CB 0.004 37.980 38.000 -0.040 0.000 1.419 50 I HN 0.168 nan 8.210 nan 0.000 0.523 51 I N 7.563 128.069 120.570 -0.106 0.000 2.331 51 I HA 0.229 4.397 4.170 -0.003 0.000 0.292 51 I C -0.128 175.833 176.117 -0.259 0.000 0.998 51 I CA -0.457 60.717 61.300 -0.210 0.000 1.267 51 I CB 1.614 39.457 38.000 -0.263 0.000 1.386 51 I HN 0.398 nan 8.210 nan 0.000 0.476 52 L N 7.664 128.723 121.223 -0.274 0.000 2.277 52 L HA 0.332 4.670 4.340 -0.003 0.000 0.284 52 L C -0.213 176.497 176.870 -0.266 0.000 1.028 52 L CA -0.386 54.332 54.840 -0.204 0.000 0.835 52 L CB 0.406 42.363 42.059 -0.170 0.000 1.215 52 L HN 0.483 nan 8.230 nan 0.000 0.425 53 H N 4.659 123.697 119.070 -0.054 0.000 2.878 53 H HA 0.195 4.749 4.556 -0.002 0.000 0.290 53 H C -0.421 174.862 175.328 -0.076 0.000 1.065 53 H CA -0.192 55.816 56.048 -0.068 0.000 1.477 53 H CB 1.347 31.094 29.762 -0.025 0.000 1.484 53 H HN 0.287 nan 8.280 nan 0.000 0.504 54 V N 5.652 125.471 119.914 -0.159 0.000 2.370 54 V HA 0.051 4.169 4.120 -0.003 0.000 0.279 54 V C 0.359 176.374 176.094 -0.132 0.000 1.029 54 V CA -0.538 61.626 62.300 -0.228 0.000 0.870 54 V CB 1.289 32.627 31.823 -0.808 0.000 0.984 54 V HN 0.727 nan 8.190 nan 0.000 0.451 55 H N 5.646 124.684 119.070 -0.054 0.000 2.646 55 H HA 0.482 5.037 4.556 -0.003 0.000 0.328 55 H C -0.249 175.092 175.328 0.022 0.000 0.998 55 H CA -1.048 54.999 56.048 -0.002 0.000 1.225 55 H CB 1.262 31.043 29.762 0.031 0.000 1.457 55 H HN 0.625 nan 8.280 nan 0.000 0.505 56 R N 4.360 124.582 120.500 -0.463 0.000 2.316 56 R HA 0.002 4.341 4.340 -0.003 0.000 0.314 56 R C -0.353 175.686 176.300 -0.434 0.000 1.069 56 R CA 0.067 55.884 56.100 -0.471 0.000 0.959 56 R CB -0.331 29.557 30.300 -0.687 0.000 0.987 56 R HN 0.735 nan 8.270 nan 0.000 0.446 57 Y N 1.019 121.230 120.300 -0.148 0.000 2.500 57 Y HA 0.485 5.033 4.550 -0.003 0.000 0.246 57 Y C -0.430 175.505 175.900 0.059 0.000 1.146 57 Y CA -0.909 57.242 58.100 0.084 0.000 1.230 57 Y CB 0.456 39.024 38.460 0.181 0.000 1.214 57 Y HN 0.423 nan 8.280 nan 0.000 0.526 58 N N 0.536 118.983 118.700 -0.422 0.000 2.621 58 N HA 0.110 4.848 4.740 -0.003 0.000 0.271 58 N C -1.247 174.120 175.510 -0.238 0.000 1.181 58 N CA -0.587 52.312 53.050 -0.250 0.000 0.805 58 N CB 0.167 38.400 38.487 -0.425 0.000 1.351 58 N HN 0.228 nan 8.380 nan 0.000 0.539 59 Y N 0.941 121.194 120.300 -0.078 0.000 2.529 59 Y HA 0.163 4.711 4.550 -0.003 0.000 0.290 59 Y C 1.554 177.429 175.900 -0.041 0.000 1.177 59 Y CA 0.452 58.518 58.100 -0.057 0.000 1.305 59 Y CB 0.411 38.850 38.460 -0.035 0.000 1.047 59 Y HN 0.506 nan 8.280 nan 0.000 0.522 60 E N 0.122 120.366 120.200 0.074 0.000 2.427 60 E HA 0.051 4.399 4.350 -0.003 0.000 0.196 60 E C 0.022 176.624 176.600 0.004 0.000 1.028 60 E CA 0.372 56.798 56.400 0.042 0.000 0.864 60 E CB 0.292 30.014 29.700 0.036 0.000 0.813 60 E HN 0.376 nan 8.360 nan 0.000 0.514 61 I N 1.573 122.120 120.570 -0.038 0.000 2.474 61 I HA 0.258 4.427 4.170 -0.003 0.000 0.294 61 I C -2.364 173.713 176.117 -0.066 0.000 1.005 61 I CA -2.781 58.486 61.300 -0.054 0.000 1.113 61 I CB 1.752 39.702 38.000 -0.083 0.000 1.289 61 I HN -0.287 nan 8.210 nan 0.000 0.436 62 P HA 0.022 nan 4.420 nan 0.000 0.271 62 P C -0.711 176.563 177.300 -0.044 0.000 1.233 62 P CA -0.222 62.857 63.100 -0.034 0.000 0.789 62 P CB 0.597 32.288 31.700 -0.016 0.000 0.951 63 S N 0.642 116.316 115.700 -0.043 0.000 2.489 63 S HA 0.146 4.614 4.470 -0.003 0.000 0.291 63 S C 1.059 175.653 174.600 -0.010 0.000 1.151 63 S CA -0.734 57.448 58.200 -0.031 0.000 1.082 63 S CB 0.675 63.845 63.200 -0.050 0.000 1.019 63 S HN 0.240 nan 8.310 nan 0.000 0.492 64 V N 5.664 125.602 119.914 0.039 0.000 2.828 64 V HA -0.053 4.065 4.120 -0.003 0.000 0.260 64 V C 1.287 177.356 176.094 -0.042 0.000 1.101 64 V CA 1.996 64.327 62.300 0.052 0.000 1.123 64 V CB -0.539 31.398 31.823 0.189 0.000 0.704 64 V HN 0.869 nan 8.190 nan 0.000 0.493 65 L N -0.647 120.517 121.223 -0.099 0.000 2.731 65 L HA 0.341 4.679 4.340 -0.003 0.000 0.240 65 L C 0.831 177.601 176.870 -0.166 0.000 1.120 65 L CA 0.108 54.836 54.840 -0.187 0.000 0.913 65 L CB -0.007 41.851 42.059 -0.335 0.000 1.213 65 L HN 0.273 nan 8.230 nan 0.000 0.515 66 N N 0.682 119.314 118.700 -0.113 0.000 2.740 66 N HA -0.211 4.527 4.740 -0.003 0.000 0.248 66 N C 0.751 176.205 175.510 -0.095 0.000 1.062 66 N CA 0.740 53.741 53.050 -0.082 0.000 0.704 66 N CB -1.367 37.080 38.487 -0.068 0.000 0.968 66 N HN 0.394 nan 8.380 nan 0.000 0.547 67 I N -0.031 120.461 120.570 -0.130 0.000 2.584 67 I HA -0.108 4.061 4.170 -0.003 0.000 0.255 67 I C 0.826 176.937 176.117 -0.011 0.000 1.145 67 I CA 0.430 61.656 61.300 -0.124 0.000 1.462 67 I CB 0.025 37.860 38.000 -0.274 0.000 1.102 67 I HN 0.079 nan 8.210 nan 0.000 0.433 68 E N 1.680 121.897 120.200 0.028 0.000 2.868 68 E HA -0.225 4.123 4.350 -0.003 0.000 0.278 68 E C -0.173 176.577 176.600 0.250 0.000 1.009 68 E CA 0.749 57.232 56.400 0.138 0.000 0.856 68 E CB -1.131 28.636 29.700 0.111 0.000 1.428 68 E HN 0.833 nan 8.360 nan 0.000 0.423 69 Q N -2.546 117.372 119.800 0.196 0.000 2.973 69 Q HA 0.438 4.776 4.340 -0.003 0.000 0.313 69 Q C -1.468 174.652 176.000 0.200 0.000 0.860 69 Q CA -1.047 54.889 55.803 0.221 0.000 0.780 69 Q CB 0.452 29.286 28.738 0.160 0.000 1.485 69 Q HN -0.117 nan 8.270 nan 0.000 0.453 70 D N 0.777 121.266 120.400 0.149 0.000 2.372 70 D HA 0.457 5.096 4.640 -0.003 0.000 0.243 70 D C -0.875 175.555 176.300 0.216 0.000 1.121 70 D CA 0.892 54.958 54.000 0.109 0.000 0.898 70 D CB 0.343 41.199 40.800 0.093 0.000 1.202 70 D HN 0.493 nan 8.370 nan 0.000 0.428 71 Y N -1.953 118.370 120.300 0.038 0.000 2.764 71 Y HA 0.534 5.082 4.550 -0.003 0.000 0.331 71 Y C -1.425 174.477 175.900 0.004 0.000 1.280 71 Y CA -1.222 56.889 58.100 0.018 0.000 1.065 71 Y CB 0.919 39.370 38.460 -0.016 0.000 1.319 71 Y HN 0.187 nan 8.280 nan 0.000 0.453 72 Q N 1.320 121.196 119.800 0.126 0.000 2.353 72 Q HA 0.683 5.021 4.340 -0.003 0.000 0.268 72 Q C -1.618 174.381 176.000 -0.002 0.000 1.045 72 Q CA -0.855 54.908 55.803 -0.066 0.000 0.811 72 Q CB 3.139 31.808 28.738 -0.115 0.000 1.305 72 Q HN 0.640 nan 8.270 nan 0.000 0.447 73 L N 1.869 123.016 121.223 -0.127 0.000 2.334 73 L HA 0.568 4.906 4.340 -0.003 0.000 0.276 73 L C -0.713 176.021 176.870 -0.226 0.000 1.014 73 L CA -1.143 53.611 54.840 -0.143 0.000 0.815 73 L CB 1.870 43.845 42.059 -0.140 0.000 1.268 73 L HN 0.325 nan 8.230 nan 0.000 0.428 74 V N 4.529 124.246 119.914 -0.329 0.000 2.364 74 V HA 0.269 4.388 4.120 -0.003 0.000 0.272 74 V C 0.274 176.257 176.094 -0.185 0.000 1.036 74 V CA -0.476 61.653 62.300 -0.285 0.000 0.880 74 V CB 1.307 32.884 31.823 -0.410 0.000 0.991 74 V HN 0.378 nan 8.190 nan 0.000 0.460 75 I N 7.417 127.916 120.570 -0.117 0.000 2.325 75 I HA 0.352 4.520 4.170 -0.003 0.000 0.291 75 I C -2.041 174.060 176.117 -0.026 0.000 1.019 75 I CA -2.647 58.609 61.300 -0.073 0.000 1.302 75 I CB 1.058 39.011 38.000 -0.078 0.000 1.401 75 I HN 0.374 nan 8.210 nan 0.000 0.485 76 P HA 0.037 nan 4.420 nan 0.000 0.267 76 P C 0.733 178.038 177.300 0.009 0.000 1.201 76 P CA -0.070 63.046 63.100 0.027 0.000 0.775 76 P CB 1.005 32.732 31.700 0.045 0.000 0.854 77 K N 1.614 122.021 120.400 0.012 0.000 2.167 77 K HA -0.011 4.307 4.320 -0.003 0.000 0.203 77 K C 0.312 176.915 176.600 0.005 0.000 1.052 77 K CA 1.050 57.340 56.287 0.005 0.000 0.956 77 K CB 0.201 32.705 32.500 0.006 0.000 0.735 77 K HN 0.255 nan 8.250 nan 0.000 0.451 78 K N 0.984 121.389 120.400 0.009 0.000 2.156 78 K HA 0.396 4.714 4.320 -0.003 0.000 0.254 78 K C -0.963 175.645 176.600 0.014 0.000 0.950 78 K CA -0.738 55.554 56.287 0.009 0.000 0.849 78 K CB 2.344 34.849 32.500 0.008 0.000 1.100 78 K HN -0.171 nan 8.250 nan 0.000 0.434 79 V N 2.351 122.274 119.914 0.015 0.000 3.012 79 V HA 0.339 4.457 4.120 -0.003 0.000 0.307 79 V C -0.698 175.414 176.094 0.029 0.000 1.166 79 V CA -0.992 61.321 62.300 0.023 0.000 0.974 79 V CB 2.484 34.316 31.823 0.015 0.000 1.040 79 V HN 0.562 nan 8.190 nan 0.000 0.428 80 L N 4.012 125.259 121.223 0.041 0.000 2.278 80 L HA 0.690 5.029 4.340 -0.003 0.000 0.287 80 L C 0.218 177.125 176.870 0.062 0.000 1.072 80 L CA 0.369 55.237 54.840 0.047 0.000 0.819 80 L CB 1.039 43.130 42.059 0.052 0.000 1.176 80 L HN 0.901 nan 8.230 nan 0.000 0.435 81 S N 1.914 117.647 115.700 0.055 0.000 2.615 81 S HA 0.598 5.066 4.470 -0.003 0.000 0.269 81 S C -0.957 173.678 174.600 0.058 0.000 1.161 81 S CA -1.135 57.105 58.200 0.067 0.000 0.817 81 S CB 2.212 65.447 63.200 0.057 0.000 1.131 81 S HN 0.451 nan 8.310 nan 0.000 0.467 82 N N 0.108 118.850 118.700 0.070 0.000 3.061 82 N HA 0.443 5.181 4.740 -0.003 0.000 0.346 82 N C -0.280 175.251 175.510 0.035 0.000 1.392 82 N CA -0.598 52.483 53.050 0.050 0.000 0.762 82 N CB 0.486 39.011 38.487 0.064 0.000 1.367 82 N HN 0.707 nan 8.380 nan 0.000 0.607 83 D N 0.029 120.432 120.400 0.004 0.000 2.323 83 D HA 0.048 4.686 4.640 -0.003 0.000 0.209 83 D C 0.080 176.331 176.300 -0.082 0.000 0.973 83 D CA 0.950 54.919 54.000 -0.052 0.000 0.874 83 D CB 0.237 40.986 40.800 -0.086 0.000 0.930 83 D HN 0.334 nan 8.370 nan 0.000 0.521 84 N N 0.385 119.091 118.700 0.009 0.000 2.143 84 N HA 0.080 4.818 4.740 -0.003 0.000 0.229 84 N C -0.459 175.166 175.510 0.192 0.000 1.294 84 N CA -0.125 52.976 53.050 0.085 0.000 0.883 84 N CB 1.202 39.736 38.487 0.079 0.000 1.148 84 N HN 0.080 nan 8.380 nan 0.000 0.511 85 N N 0.973 119.776 118.700 0.172 0.000 2.416 85 N HA 0.576 5.314 4.740 -0.003 0.000 0.276 85 N C -1.070 174.536 175.510 0.160 0.000 1.261 85 N CA -0.411 52.755 53.050 0.193 0.000 0.790 85 N CB 2.954 41.604 38.487 0.272 0.000 1.554 85 N HN -0.010 nan 8.380 nan 0.000 0.481 86 L N -2.059 119.249 121.223 0.141 0.000 2.789 86 L HA 0.746 5.084 4.340 -0.003 0.000 0.258 86 L C -1.140 175.816 176.870 0.144 0.000 0.966 86 L CA -0.864 54.045 54.840 0.114 0.000 0.916 86 L CB 1.974 44.060 42.059 0.046 0.000 1.475 86 L HN 0.625 nan 8.230 nan 0.000 0.418 87 T N 0.374 115.014 114.554 0.144 0.000 2.903 87 T HA 0.903 5.251 4.350 -0.003 0.000 0.299 87 T C -0.976 173.788 174.700 0.106 0.000 1.093 87 T CA -0.706 61.492 62.100 0.164 0.000 1.002 87 T CB 2.045 71.033 68.868 0.201 0.000 1.127 87 T HN 1.282 nan 8.240 nan 0.000 0.488 88 L N -1.589 119.699 121.223 0.108 0.000 2.622 88 L HA 0.632 4.970 4.340 -0.003 0.000 0.258 88 L C -1.076 175.876 176.870 0.137 0.000 0.996 88 L CA -1.061 53.837 54.840 0.097 0.000 0.858 88 L CB 1.408 43.495 42.059 0.047 0.000 1.449 88 L HN 1.005 nan 8.230 nan 0.000 0.411 89 H N 0.945 120.035 119.070 0.035 0.000 2.595 89 H HA 0.639 5.194 4.556 -0.002 0.000 0.313 89 H C -1.641 173.724 175.328 0.061 0.000 1.023 89 H CA -0.333 55.741 56.048 0.042 0.000 1.218 89 H CB 1.467 31.210 29.762 -0.032 0.000 1.403 89 H HN 0.896 nan 8.280 nan 0.000 0.477 90 C N 7.194 126.400 119.300 -0.157 0.000 2.322 90 C HA 0.342 4.800 4.460 -0.003 0.000 0.324 90 C C 0.306 175.243 174.990 -0.088 0.000 1.284 90 C CA -0.799 58.160 59.018 -0.098 0.000 1.606 90 C CB 0.083 27.748 27.740 -0.126 0.000 2.251 90 C HN 0.865 nan 8.230 nan 0.000 0.502 91 H N 0.103 119.156 119.070 -0.028 0.000 2.573 91 H HA 0.674 5.230 4.556 -0.001 0.000 0.351 91 H C -0.850 174.504 175.328 0.043 0.000 1.163 91 H CA -0.757 55.323 56.048 0.054 0.000 1.205 91 H CB 0.842 30.678 29.762 0.123 0.000 1.605 91 H HN 0.356 nan 8.280 nan 0.000 0.525 92 V N 2.576 122.517 119.914 0.045 0.000 2.585 92 V HA -0.015 4.104 4.120 -0.003 0.000 0.296 92 V C 1.274 177.380 176.094 0.020 0.000 1.035 92 V CA -0.085 62.218 62.300 0.004 0.000 1.084 92 V CB 0.164 31.977 31.823 -0.017 0.000 0.953 92 V HN 0.745 nan 8.190 nan 0.000 0.483 93 R N 3.719 124.195 120.500 -0.040 0.000 2.473 93 R HA 0.290 4.628 4.340 -0.003 0.000 0.315 93 R C 1.152 177.499 176.300 0.079 0.000 0.972 93 R CA 1.077 57.177 56.100 -0.001 0.000 1.047 93 R CB -0.397 29.887 30.300 -0.025 0.000 0.932 93 R HN 1.140 nan 8.270 nan 0.000 0.411 94 G N 3.046 111.925 108.800 0.132 0.000 2.176 94 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.232 94 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.232 94 G C -0.305 174.654 174.900 0.098 0.000 0.986 94 G CA 0.112 45.271 45.100 0.098 0.000 0.643 94 G HN 0.693 nan 8.290 nan 0.000 0.522 95 N N 0.232 119.022 118.700 0.150 0.000 2.932 95 N HA 0.138 4.876 4.740 -0.003 0.000 0.242 95 N C 0.634 176.255 175.510 0.185 0.000 1.351 95 N CA -0.099 53.022 53.050 0.118 0.000 0.785 95 N CB 0.588 39.116 38.487 0.069 0.000 1.501 95 N HN 0.310 nan 8.380 nan 0.000 0.584 96 E N 1.047 121.314 120.200 0.112 0.000 2.515 96 E HA -0.095 4.253 4.350 -0.003 0.000 0.201 96 E C 1.518 178.249 176.600 0.218 0.000 1.071 96 E CA 0.727 57.157 56.400 0.050 0.000 0.880 96 E CB 0.253 29.818 29.700 -0.225 0.000 0.828 96 E HN 0.662 nan 8.360 nan 0.000 0.540 97 K N 0.503 121.022 120.400 0.198 0.000 2.365 97 K HA 0.044 4.363 4.320 -0.003 0.000 0.197 97 K C 0.729 177.466 176.600 0.228 0.000 1.042 97 K CA 0.561 56.993 56.287 0.243 0.000 0.987 97 K CB 0.048 32.617 32.500 0.115 0.000 0.779 97 K HN -0.088 nan 8.250 nan 0.000 0.484 98 L N 1.800 123.123 121.223 0.168 0.000 2.262 98 L HA 0.609 4.947 4.340 -0.003 0.000 0.288 98 L C -0.532 176.391 176.870 0.089 0.000 1.035 98 L CA -1.285 53.544 54.840 -0.017 0.000 0.820 98 L CB 0.173 42.189 42.059 -0.072 0.000 1.204 98 L HN 0.503 nan 8.230 nan 0.000 0.424 99 F N 2.381 122.291 119.950 -0.066 0.000 2.745 99 F HA 0.915 5.440 4.527 -0.003 0.000 0.316 99 F C -0.855 174.844 175.800 -0.168 0.000 1.155 99 F CA -1.542 56.366 58.000 -0.153 0.000 0.937 99 F CB 1.492 40.323 39.000 -0.283 0.000 1.361 99 F HN 0.117 nan 8.300 nan 0.000 0.472 100 V N -1.255 118.678 119.914 0.032 0.000 2.888 100 V HA 0.613 4.731 4.120 -0.003 0.000 0.309 100 V C -1.827 174.317 176.094 0.082 0.000 1.114 100 V CA -0.636 61.681 62.300 0.027 0.000 0.940 100 V CB 1.832 33.600 31.823 -0.091 0.000 1.021 100 V HN 0.816 nan 8.190 nan 0.000 0.426 101 D N 2.814 123.328 120.400 0.191 0.000 2.280 101 D HA 0.618 5.256 4.640 -0.003 0.000 0.236 101 D C -0.579 175.849 176.300 0.213 0.000 1.082 101 D CA -0.013 54.109 54.000 0.202 0.000 0.834 101 D CB 2.246 43.199 40.800 0.255 0.000 1.100 101 D HN 0.549 nan 8.370 nan 0.000 0.486 102 V N 3.134 123.157 119.914 0.181 0.000 2.513 102 V HA 0.248 4.366 4.120 -0.003 0.000 0.299 102 V C -0.744 175.485 176.094 0.224 0.000 1.035 102 V CA -0.890 61.535 62.300 0.209 0.000 0.889 102 V CB 1.623 33.515 31.823 0.116 0.000 0.988 102 V HN 0.409 nan 8.190 nan 0.000 0.440 103 Y N 3.973 124.343 120.300 0.117 0.000 2.328 103 Y HA 0.778 5.326 4.550 -0.003 0.000 0.336 103 Y C -0.103 175.863 175.900 0.109 0.000 0.960 103 Y CA -1.112 57.045 58.100 0.095 0.000 1.134 103 Y CB 1.333 39.839 38.460 0.077 0.000 1.166 103 Y HN 0.746 nan 8.280 nan 0.000 0.464 104 A N 6.902 129.391 122.820 -0.552 0.000 2.331 104 A HA 0.646 4.964 4.320 -0.003 0.000 0.320 104 A C -1.275 176.005 177.584 -0.506 0.000 1.138 104 A CA -0.992 50.794 52.037 -0.418 0.000 0.790 104 A CB 0.959 19.865 19.000 -0.157 0.000 1.206 104 A HN 0.731 nan 8.150 nan 0.000 0.470 105 K N 2.625 122.852 120.400 -0.289 0.000 2.323 105 K HA 0.462 4.780 4.320 -0.003 0.000 0.259 105 K C -1.252 175.395 176.600 0.078 0.000 0.947 105 K CA -0.582 55.660 56.287 -0.076 0.000 0.819 105 K CB 0.963 33.424 32.500 -0.065 0.000 1.109 105 K HN 0.598 nan 8.250 nan 0.000 0.429 106 F N 5.515 125.412 119.950 -0.089 0.000 2.578 106 F HA 0.093 4.619 4.527 -0.003 0.000 0.376 106 F C 0.588 176.220 175.800 -0.280 0.000 1.085 106 F CA 0.407 58.125 58.000 -0.470 0.000 1.260 106 F CB 0.437 39.217 39.000 -0.367 0.000 1.095 106 F HN 0.562 nan 8.300 nan 0.000 0.573 107 I N 2.608 122.564 120.570 -1.023 0.000 3.443 107 I HA 0.136 4.304 4.170 -0.003 0.000 0.277 107 I C -0.398 175.297 176.117 -0.704 0.000 1.169 107 I CA 0.185 61.124 61.300 -0.602 0.000 1.419 107 I CB 0.166 37.936 38.000 -0.383 0.000 1.331 107 I HN 0.650 nan 8.210 nan 0.000 0.458 108 E N 0.884 120.388 120.200 -1.159 0.000 2.392 108 E HA 0.333 4.682 4.350 -0.003 0.000 0.281 108 E C -2.931 173.361 176.600 -0.514 0.000 1.088 108 E CA -1.640 54.388 56.400 -0.620 0.000 0.850 108 E CB 1.652 31.198 29.700 -0.257 0.000 1.267 108 E HN -0.242 nan 8.360 nan 0.000 0.438 109 P HA 0.204 nan 4.420 nan 0.000 0.277 109 P C -0.136 177.177 177.300 0.023 0.000 1.271 109 P CA -0.551 62.634 63.100 0.141 0.000 0.795 109 P CB 0.923 32.749 31.700 0.210 0.000 1.101 110 L N 0.053 121.304 121.223 0.048 0.000 2.453 110 L HA 0.200 4.538 4.340 -0.003 0.000 0.261 110 L C 1.095 177.977 176.870 0.020 0.000 1.179 110 L CA -0.748 54.106 54.840 0.023 0.000 0.813 110 L CB 0.208 42.289 42.059 0.038 0.000 1.110 110 L HN 0.135 nan 8.230 nan 0.000 0.466 111 V N 0.000 119.919 119.914 0.008 0.000 2.409 111 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 111 V CA 0.000 62.304 62.300 0.007 0.000 1.235 111 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556