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 3i9d_1_N DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.593 176.600 -0.011 0.000 0.988 11 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 11 K CB 0.000 32.508 32.500 0.013 0.000 1.064 12 R N 1.363 121.867 120.500 0.007 0.000 2.739 12 R HA 0.371 4.711 4.340 -0.000 0.000 0.271 12 R C -1.651 174.680 176.300 0.052 0.000 1.010 12 R CA -0.293 55.819 56.100 0.020 0.000 0.897 12 R CB 2.276 32.595 30.300 0.031 0.000 1.236 12 R HN 0.073 nan 8.270 nan 0.000 0.466 13 Q N 0.360 120.189 119.800 0.049 0.000 2.413 13 Q HA 0.576 4.916 4.340 -0.000 0.000 0.276 13 Q C -1.217 174.825 176.000 0.070 0.000 1.099 13 Q CA -0.742 55.112 55.803 0.086 0.000 0.814 13 Q CB 2.703 31.474 28.738 0.056 0.000 1.379 13 Q HN 0.459 nan 8.270 nan 0.000 0.436 14 V N -1.626 118.335 119.914 0.079 0.000 2.925 14 V HA 0.906 5.026 4.120 -0.000 0.000 0.311 14 V C 0.194 176.315 176.094 0.046 0.000 1.104 14 V CA -0.363 61.969 62.300 0.053 0.000 0.954 14 V CB 1.473 33.326 31.823 0.049 0.000 1.022 14 V HN 0.820 nan 8.190 nan 0.000 0.427 15 A N 1.906 124.745 122.820 0.032 0.000 1.854 15 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 15 A C 1.539 179.135 177.584 0.020 0.000 1.192 15 A CA 1.701 53.753 52.037 0.025 0.000 0.611 15 A CB -0.431 18.580 19.000 0.018 0.000 0.832 15 A HN 1.054 nan 8.150 nan 0.000 0.442 16 S N -2.188 113.523 115.700 0.017 0.000 2.672 16 S HA 0.612 5.082 4.470 -0.000 0.000 0.276 16 S C 0.200 174.808 174.600 0.013 0.000 1.207 16 S CA 0.056 58.262 58.200 0.011 0.000 1.002 16 S CB 1.263 64.468 63.200 0.008 0.000 0.998 16 S HN 1.064 nan 8.310 nan 0.000 0.542 17 G N 1.248 110.051 108.800 0.004 0.000 2.578 17 G HA2 0.622 4.582 3.960 -0.000 0.000 0.302 17 G HA3 0.622 4.582 3.960 -0.000 0.000 0.302 17 G C -1.625 173.267 174.900 -0.013 0.000 1.243 17 G CA -0.697 44.406 45.100 0.005 0.000 0.843 17 G HN 0.777 nan 8.290 nan 0.000 0.486 18 R N -1.139 119.351 120.500 -0.017 0.000 2.594 18 R HA 0.665 5.005 4.340 -0.000 0.000 0.265 18 R C -1.064 175.191 176.300 -0.076 0.000 1.070 18 R CA -0.189 55.868 56.100 -0.071 0.000 0.909 18 R CB 1.980 32.238 30.300 -0.070 0.000 1.243 18 R HN 1.101 nan 8.270 nan 0.000 0.455 19 A N 2.640 125.359 122.820 -0.169 0.000 2.337 19 A HA 0.738 5.058 4.320 -0.000 0.000 0.331 19 A C -1.740 175.692 177.584 -0.252 0.000 1.137 19 A CA -0.417 51.555 52.037 -0.108 0.000 0.807 19 A CB 1.000 19.961 19.000 -0.065 0.000 1.250 19 A HN 0.643 nan 8.150 nan 0.000 0.468 20 Y N 0.155 120.474 120.300 0.031 0.000 2.457 20 Y HA 0.565 5.115 4.550 -0.000 0.000 0.343 20 Y C -0.860 175.075 175.900 0.058 0.000 0.994 20 Y CA -0.443 57.682 58.100 0.041 0.000 1.031 20 Y CB 2.284 40.767 38.460 0.037 0.000 1.246 20 Y HN 0.499 nan 8.280 nan 0.000 0.449 21 I N 2.967 123.685 120.570 0.247 0.000 2.418 21 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 21 I C -0.848 175.390 176.117 0.202 0.000 1.008 21 I CA -0.689 60.716 61.300 0.176 0.000 1.104 21 I CB 1.283 39.337 38.000 0.091 0.000 1.264 21 I HN 0.520 nan 8.210 nan 0.000 0.438 22 H N 5.497 124.615 119.070 0.080 0.000 2.641 22 H HA 0.739 5.295 4.556 -0.000 0.000 0.295 22 H C -0.406 174.947 175.328 0.041 0.000 1.070 22 H CA -0.567 55.515 56.048 0.056 0.000 1.257 22 H CB 1.031 30.817 29.762 0.041 0.000 1.393 22 H HN 0.681 nan 8.280 nan 0.000 0.464 23 A N 4.560 127.277 122.820 -0.171 0.000 2.478 23 A HA 0.419 4.739 4.320 -0.000 0.000 0.327 23 A C 0.122 177.567 177.584 -0.231 0.000 1.431 23 A CA -0.265 51.679 52.037 -0.154 0.000 1.014 23 A CB -0.095 18.824 19.000 -0.135 0.000 1.143 23 A HN 0.613 nan 8.150 nan 0.000 0.532 24 S N 1.343 116.965 115.700 -0.130 0.000 2.747 24 S HA 0.581 5.051 4.470 -0.000 0.000 0.300 24 S C 0.457 175.033 174.600 -0.040 0.000 1.121 24 S CA -0.426 57.761 58.200 -0.022 0.000 0.995 24 S CB 0.450 63.724 63.200 0.124 0.000 1.113 24 S HN 0.514 nan 8.310 nan 0.000 0.547 25 Y N 0.876 121.193 120.300 0.028 0.000 2.519 25 Y HA 0.305 4.855 4.550 -0.000 0.000 0.287 25 Y C 2.332 178.255 175.900 0.038 0.000 1.128 25 Y CA 0.126 58.240 58.100 0.023 0.000 1.282 25 Y CB -0.137 38.332 38.460 0.014 0.000 1.027 25 Y HN 0.532 nan 8.280 nan 0.000 0.551 26 N N 0.129 118.966 118.700 0.229 0.000 2.282 26 N HA 0.021 4.761 4.740 -0.000 0.000 0.185 26 N C -0.675 174.908 175.510 0.122 0.000 1.099 26 N CA 0.395 53.539 53.050 0.157 0.000 0.878 26 N CB 0.340 38.920 38.487 0.154 0.000 0.993 26 N HN 0.355 nan 8.380 nan 0.000 0.481 27 N N -1.239 117.533 118.700 0.120 0.000 3.997 27 N HA 0.047 4.787 4.740 -0.000 0.000 0.209 27 N C -2.025 173.554 175.510 0.114 0.000 1.108 27 N CA -0.237 52.881 53.050 0.114 0.000 1.020 27 N CB 0.574 39.135 38.487 0.124 0.000 1.628 27 N HN -0.279 nan 8.380 nan 0.000 0.588 28 T N 2.734 117.349 114.554 0.103 0.000 2.888 28 T HA 0.685 5.035 4.350 -0.000 0.000 0.284 28 T C -0.580 174.202 174.700 0.136 0.000 1.017 28 T CA -0.507 61.654 62.100 0.102 0.000 1.022 28 T CB 0.812 69.717 68.868 0.062 0.000 1.013 28 T HN 0.499 nan 8.240 nan 0.000 0.465 29 I N 2.680 123.352 120.570 0.171 0.000 2.644 29 I HA 0.606 4.776 4.170 -0.000 0.000 0.291 29 I C -1.251 174.982 176.117 0.194 0.000 1.180 29 I CA -1.118 60.297 61.300 0.193 0.000 1.040 29 I CB 1.510 39.628 38.000 0.198 0.000 1.255 29 I HN 0.534 nan 8.210 nan 0.000 0.422 30 V N 2.844 122.873 119.914 0.191 0.000 2.667 30 V HA 0.838 4.958 4.120 -0.000 0.000 0.308 30 V C -0.463 175.767 176.094 0.227 0.000 1.048 30 V CA -0.388 62.019 62.300 0.178 0.000 0.928 30 V CB 1.592 33.483 31.823 0.114 0.000 1.004 30 V HN 0.815 nan 8.190 nan 0.000 0.444 31 T N 4.181 118.868 114.554 0.220 0.000 3.105 31 T HA 0.574 4.924 4.350 -0.000 0.000 0.321 31 T C -0.967 173.864 174.700 0.220 0.000 1.135 31 T CA -0.500 61.742 62.100 0.236 0.000 1.053 31 T CB 1.000 69.975 68.868 0.179 0.000 1.133 31 T HN 1.076 nan 8.240 nan 0.000 0.463 32 I N 3.441 124.102 120.570 0.151 0.000 2.359 32 I HA 0.584 4.754 4.170 -0.000 0.000 0.284 32 I C 0.426 176.599 176.117 0.094 0.000 1.018 32 I CA -0.752 60.611 61.300 0.104 0.000 1.173 32 I CB 1.090 39.106 38.000 0.027 0.000 1.326 32 I HN 0.617 nan 8.210 nan 0.000 0.462 33 T N 1.464 116.109 114.554 0.152 0.000 2.881 33 T HA 0.300 4.650 4.350 -0.000 0.000 0.278 33 T C 0.173 174.921 174.700 0.078 0.000 0.982 33 T CA -0.745 61.427 62.100 0.121 0.000 0.989 33 T CB 1.767 70.744 68.868 0.181 0.000 1.058 33 T HN 0.705 nan 8.240 nan 0.000 0.529 34 D N 0.531 120.969 120.400 0.063 0.000 2.393 34 D HA 0.135 4.775 4.640 -0.000 0.000 0.246 34 D C -1.807 174.525 176.300 0.052 0.000 1.275 34 D CA -1.658 52.371 54.000 0.049 0.000 0.979 34 D CB -0.196 40.634 40.800 0.049 0.000 1.101 34 D HN 0.193 nan 8.370 nan 0.000 0.505 35 P HA -0.153 nan 4.420 nan 0.000 0.217 35 P C 0.609 177.936 177.300 0.044 0.000 1.148 35 P CA 1.432 64.551 63.100 0.033 0.000 0.834 35 P CB 0.159 31.873 31.700 0.025 0.000 0.783 36 D N -2.554 117.874 120.400 0.047 0.000 2.162 36 D HA 0.079 4.719 4.640 -0.000 0.000 0.205 36 D C 1.714 178.053 176.300 0.065 0.000 0.964 36 D CA 1.707 55.735 54.000 0.047 0.000 0.847 36 D CB -0.278 40.543 40.800 0.035 0.000 0.988 36 D HN 0.204 nan 8.370 nan 0.000 0.480 37 G N -0.278 108.569 108.800 0.079 0.000 2.559 37 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.202 37 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.202 37 G C -0.186 174.745 174.900 0.053 0.000 0.992 37 G CA -0.611 44.548 45.100 0.098 0.000 0.764 37 G HN 0.146 nan 8.290 nan 0.000 0.525 38 N N 2.598 121.324 118.700 0.044 0.000 2.401 38 N HA 0.315 5.055 4.740 -0.000 0.000 0.255 38 N C -2.808 172.727 175.510 0.040 0.000 1.110 38 N CA -1.037 52.030 53.050 0.029 0.000 0.949 38 N CB 1.248 39.753 38.487 0.030 0.000 1.110 38 N HN 0.079 nan 8.380 nan 0.000 0.490 39 P HA -0.077 nan 4.420 nan 0.000 0.263 39 P C 0.554 177.881 177.300 0.044 0.000 1.168 39 P CA 0.170 63.299 63.100 0.048 0.000 0.759 39 P CB 0.700 32.421 31.700 0.036 0.000 0.782 40 I N 0.379 120.956 120.570 0.011 0.000 3.136 40 I HA 0.162 4.332 4.170 -0.000 0.000 0.262 40 I C 0.831 176.844 176.117 -0.175 0.000 1.132 40 I CA 1.360 62.604 61.300 -0.093 0.000 1.450 40 I CB -0.793 37.111 38.000 -0.161 0.000 1.315 40 I HN 0.265 nan 8.210 nan 0.000 0.460 41 T N 1.828 116.325 114.554 -0.095 0.000 2.830 41 T HA 0.447 4.797 4.350 -0.000 0.000 0.322 41 T C -1.751 173.001 174.700 0.087 0.000 1.501 41 T CA -0.590 61.470 62.100 -0.067 0.000 1.036 41 T CB 2.583 71.297 68.868 -0.256 0.000 1.379 41 T HN 0.334 nan 8.240 nan 0.000 0.493 42 W N 0.277 121.536 121.300 -0.068 0.000 3.039 42 W HA 0.869 5.529 4.660 -0.000 0.000 0.354 42 W C -1.198 175.299 176.519 -0.037 0.000 1.206 42 W CA -0.979 56.342 57.345 -0.040 0.000 1.134 42 W CB 0.936 30.377 29.460 -0.032 0.000 1.493 42 W HN 0.856 nan 8.180 nan 0.000 0.591 43 S N 0.263 115.996 115.700 0.055 0.000 2.645 43 S HA 0.614 5.084 4.470 -0.000 0.000 0.268 43 S C -1.063 173.636 174.600 0.165 0.000 1.110 43 S CA 0.253 58.320 58.200 -0.223 0.000 0.823 43 S CB 0.780 63.815 63.200 -0.275 0.000 1.091 43 S HN 1.275 nan 8.310 nan 0.000 0.466 44 S N 0.230 115.977 115.700 0.079 0.000 2.800 44 S HA 0.643 5.113 4.470 -0.000 0.000 0.293 44 S C 1.094 175.724 174.600 0.050 0.000 1.209 44 S CA -0.075 58.208 58.200 0.138 0.000 0.884 44 S CB 0.490 63.846 63.200 0.261 0.000 1.244 44 S HN 1.510 nan 8.310 nan 0.000 0.540 45 G N -0.154 108.696 108.800 0.083 0.000 2.509 45 G HA2 0.248 4.208 3.960 -0.000 0.000 0.218 45 G HA3 0.248 4.208 3.960 -0.000 0.000 0.218 45 G C 1.075 176.020 174.900 0.075 0.000 1.124 45 G CA 0.730 45.879 45.100 0.082 0.000 0.776 45 G HN 1.132 nan 8.290 nan 0.000 0.547 46 G N 0.250 109.097 108.800 0.079 0.000 2.492 46 G HA2 0.012 3.972 3.960 -0.000 0.000 0.214 46 G HA3 0.012 3.972 3.960 -0.000 0.000 0.214 46 G C 1.657 176.553 174.900 -0.006 0.000 1.147 46 G CA 0.891 46.031 45.100 0.067 0.000 0.809 46 G HN 0.262 nan 8.290 nan 0.000 0.533 47 V N 2.103 121.994 119.914 -0.039 0.000 2.490 47 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 47 V C 2.768 178.763 176.094 -0.164 0.000 1.061 47 V CA 0.905 63.125 62.300 -0.133 0.000 1.064 47 V CB -0.426 31.245 31.823 -0.254 0.000 0.670 47 V HN 0.255 nan 8.190 nan 0.000 0.461 48 I N 0.790 121.245 120.570 -0.191 0.000 2.127 48 I HA -0.105 4.065 4.170 -0.000 0.000 0.241 48 I C 1.924 177.852 176.117 -0.315 0.000 1.075 48 I CA 2.260 63.383 61.300 -0.294 0.000 1.334 48 I CB -1.408 36.324 38.000 -0.447 0.000 1.040 48 I HN 0.550 nan 8.210 nan 0.000 0.405 49 G N -1.787 106.834 108.800 -0.298 0.000 3.290 49 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.220 49 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.220 49 G C -0.044 174.824 174.900 -0.052 0.000 0.940 49 G CA -0.596 44.391 45.100 -0.188 0.000 0.884 49 G HN 0.278 nan 8.290 nan 0.000 0.649 50 Y N 1.073 121.376 120.300 0.004 0.000 2.453 50 Y HA 0.675 5.225 4.550 -0.000 0.000 0.326 50 Y C 0.643 176.559 175.900 0.026 0.000 1.186 50 Y CA -0.764 57.347 58.100 0.019 0.000 1.200 50 Y CB 1.641 40.111 38.460 0.018 0.000 1.247 50 Y HN 0.164 nan 8.280 nan 0.000 0.482 51 K N 0.599 121.127 120.400 0.212 0.000 2.562 51 K HA 0.747 5.067 4.320 -0.000 0.000 0.267 51 K C -0.525 176.125 176.600 0.084 0.000 0.938 51 K CA -0.427 55.934 56.287 0.124 0.000 0.840 51 K CB 2.206 34.764 32.500 0.095 0.000 1.390 51 K HN 0.861 nan 8.250 nan 0.000 0.428 52 G N 1.112 109.953 108.800 0.068 0.000 2.418 52 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.206 52 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.206 52 G C 0.462 175.389 174.900 0.044 0.000 1.202 52 G CA 0.081 45.209 45.100 0.047 0.000 1.061 52 G HN 1.109 nan 8.290 nan 0.000 0.563 53 S N -0.446 115.270 115.700 0.026 0.000 2.496 53 S HA 0.104 4.574 4.470 -0.000 0.000 0.224 53 S C 1.614 176.220 174.600 0.010 0.000 0.996 53 S CA 1.104 59.321 58.200 0.028 0.000 0.927 53 S CB 0.055 63.268 63.200 0.022 0.000 0.774 53 S HN 0.646 nan 8.310 nan 0.000 0.524 54 R N 1.419 121.902 120.500 -0.027 0.000 2.858 54 R HA 0.201 4.541 4.340 -0.000 0.000 0.228 54 R C 0.658 176.913 176.300 -0.075 0.000 1.471 54 R CA 0.285 56.321 56.100 -0.107 0.000 1.342 54 R CB -0.114 30.047 30.300 -0.232 0.000 1.152 54 R HN 0.484 nan 8.270 nan 0.000 0.521 55 K N -2.252 118.169 120.400 0.035 0.000 2.440 55 K HA 0.118 4.438 4.320 -0.000 0.000 0.207 55 K C 1.480 178.135 176.600 0.091 0.000 1.112 55 K CA 0.217 56.568 56.287 0.107 0.000 1.036 55 K CB 1.319 33.895 32.500 0.127 0.000 0.935 55 K HN 0.134 nan 8.250 nan 0.000 0.564 56 G N 1.335 110.175 108.800 0.067 0.000 2.683 56 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.213 56 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.213 56 G C 0.515 175.444 174.900 0.050 0.000 1.142 56 G CA 0.066 45.204 45.100 0.064 0.000 0.793 56 G HN 0.095 nan 8.290 nan 0.000 0.534 57 T N 2.917 117.501 114.554 0.051 0.000 2.939 57 T HA 0.083 4.433 4.350 -0.000 0.000 0.312 57 T C -0.995 173.752 174.700 0.079 0.000 1.064 57 T CA -0.187 61.950 62.100 0.063 0.000 1.136 57 T CB 1.626 70.539 68.868 0.075 0.000 1.035 57 T HN 0.094 nan 8.240 nan 0.000 0.538 58 P HA -0.088 nan 4.420 nan 0.000 0.229 58 P C 1.101 178.482 177.300 0.135 0.000 1.160 58 P CA 0.677 63.824 63.100 0.080 0.000 0.777 58 P CB 0.035 31.772 31.700 0.061 0.000 0.814 59 Y N 1.862 122.191 120.300 0.049 0.000 2.263 59 Y HA 0.048 4.598 4.550 -0.000 0.000 0.292 59 Y C 2.464 178.436 175.900 0.120 0.000 1.130 59 Y CA 1.057 59.202 58.100 0.074 0.000 1.179 59 Y CB -1.143 37.363 38.460 0.077 0.000 0.998 59 Y HN -0.069 nan 8.280 nan 0.000 0.532 60 A N 0.917 123.718 122.820 -0.033 0.000 1.902 60 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 60 A C 2.502 180.038 177.584 -0.080 0.000 1.181 60 A CA 1.954 53.954 52.037 -0.061 0.000 0.623 60 A CB -1.531 17.562 19.000 0.156 0.000 0.818 60 A HN 0.600 nan 8.150 nan 0.000 0.443 61 A N -0.465 122.349 122.820 -0.010 0.000 1.948 61 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 61 A C 2.182 179.751 177.584 -0.026 0.000 1.177 61 A CA 2.127 54.164 52.037 0.001 0.000 0.636 61 A CB -0.643 18.369 19.000 0.021 0.000 0.815 61 A HN 0.752 nan 8.150 nan 0.000 0.449 62 Q N -0.547 119.227 119.800 -0.043 0.000 1.889 62 Q HA -0.130 4.210 4.340 -0.000 0.000 0.211 62 Q C 2.024 177.965 176.000 -0.098 0.000 0.988 62 Q CA 1.548 57.327 55.803 -0.040 0.000 0.861 62 Q CB -0.409 28.342 28.738 0.021 0.000 0.922 62 Q HN 0.541 nan 8.270 nan 0.000 0.425 63 L N 0.621 121.717 121.223 -0.213 0.000 2.113 63 L HA -0.357 3.983 4.340 -0.000 0.000 0.221 63 L C 2.455 179.231 176.870 -0.157 0.000 1.084 63 L CA 1.595 56.302 54.840 -0.222 0.000 0.787 63 L CB -0.610 41.212 42.059 -0.395 0.000 0.893 63 L HN 0.535 nan 8.230 nan 0.000 0.440 64 A N -0.630 122.108 122.820 -0.136 0.000 1.821 64 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 64 A C 2.466 180.013 177.584 -0.061 0.000 1.216 64 A CA 1.951 53.934 52.037 -0.089 0.000 0.615 64 A CB -1.278 17.698 19.000 -0.040 0.000 0.862 64 A HN 0.449 nan 8.150 nan 0.000 0.450 65 A N -0.409 122.393 122.820 -0.030 0.000 1.954 65 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 65 A C 2.202 179.768 177.584 -0.029 0.000 1.199 65 A CA 2.062 54.090 52.037 -0.015 0.000 0.657 65 A CB -0.990 18.009 19.000 -0.002 0.000 0.823 65 A HN 0.558 nan 8.150 nan 0.000 0.463 66 L N -0.649 120.552 121.223 -0.038 0.000 2.012 66 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 66 L C 2.557 179.396 176.870 -0.050 0.000 1.073 66 L CA 1.947 56.764 54.840 -0.037 0.000 0.748 66 L CB -0.730 41.308 42.059 -0.034 0.000 0.891 66 L HN 0.581 nan 8.230 nan 0.000 0.431 67 D N 0.266 120.622 120.400 -0.073 0.000 2.224 67 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 67 D C 2.049 178.289 176.300 -0.100 0.000 0.965 67 D CA 1.153 55.098 54.000 -0.092 0.000 0.852 67 D CB 0.439 41.165 40.800 -0.124 0.000 0.947 67 D HN 0.291 nan 8.370 nan 0.000 0.494 68 A N 1.245 124.015 122.820 -0.085 0.000 1.855 68 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 68 A C 2.478 180.022 177.584 -0.066 0.000 1.191 68 A CA 2.139 54.130 52.037 -0.075 0.000 0.613 68 A CB -0.919 18.068 19.000 -0.022 0.000 0.829 68 A HN 0.314 nan 8.150 nan 0.000 0.442 69 A N -0.259 122.534 122.820 -0.045 0.000 1.969 69 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 69 A C 2.110 179.671 177.584 -0.039 0.000 1.169 69 A CA 1.988 54.003 52.037 -0.037 0.000 0.635 69 A CB -0.457 18.529 19.000 -0.024 0.000 0.810 69 A HN 0.596 nan 8.150 nan 0.000 0.445 70 K N 0.197 120.573 120.400 -0.041 0.000 2.032 70 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 70 K C 1.811 178.395 176.600 -0.027 0.000 1.048 70 K CA 1.853 58.122 56.287 -0.031 0.000 0.927 70 K CB -0.195 32.283 32.500 -0.037 0.000 0.712 70 K HN 0.434 nan 8.250 nan 0.000 0.441 71 K N -0.104 120.261 120.400 -0.058 0.000 2.283 71 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 71 K C 2.010 178.545 176.600 -0.109 0.000 1.048 71 K CA 0.830 57.079 56.287 -0.063 0.000 0.948 71 K CB 0.033 32.458 32.500 -0.124 0.000 0.742 71 K HN 0.229 nan 8.250 nan 0.000 0.458 72 A N 1.458 124.209 122.820 -0.115 0.000 1.854 72 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 72 A C 1.985 179.563 177.584 -0.010 0.000 1.192 72 A CA 1.095 53.054 52.037 -0.130 0.000 0.611 72 A CB -0.393 18.557 19.000 -0.083 0.000 0.832 72 A HN 0.163 nan 8.150 nan 0.000 0.442 73 M N 0.109 119.717 119.600 0.014 0.000 2.706 73 M HA -0.048 4.432 4.480 -0.000 0.000 0.251 73 M C 1.938 178.289 176.300 0.085 0.000 1.070 73 M CA 0.690 56.016 55.300 0.043 0.000 1.073 73 M CB -0.270 32.343 32.600 0.021 0.000 1.449 73 M HN 0.519 nan 8.290 nan 0.000 0.531 74 A N -0.792 122.118 122.820 0.150 0.000 1.943 74 A HA -0.032 4.288 4.320 -0.000 0.000 0.213 74 A C 1.129 178.875 177.584 0.270 0.000 1.181 74 A CA 0.744 52.903 52.037 0.204 0.000 0.653 74 A CB -0.307 18.855 19.000 0.270 0.000 0.833 74 A HN 0.456 nan 8.150 nan 0.000 0.451 75 Y N 0.307 120.606 120.300 -0.002 0.000 2.496 75 Y HA 0.375 4.925 4.550 -0.000 0.000 0.313 75 Y C 1.636 177.538 175.900 0.003 0.000 1.184 75 Y CA -0.532 57.570 58.100 0.003 0.000 1.275 75 Y CB -0.788 37.676 38.460 0.008 0.000 1.103 75 Y HN 0.413 nan 8.280 nan 0.000 0.513 76 G N 0.320 109.210 108.800 0.148 0.000 2.182 76 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.248 76 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.248 76 G C 0.137 175.078 174.900 0.068 0.000 1.042 76 G CA 0.113 45.262 45.100 0.082 0.000 0.775 76 G HN 0.250 nan 8.290 nan 0.000 0.501 77 M N 0.237 119.878 119.600 0.068 0.000 2.228 77 M HA 0.523 5.003 4.480 -0.000 0.000 0.351 77 M C 1.075 177.388 176.300 0.021 0.000 1.233 77 M CA 0.699 56.020 55.300 0.035 0.000 1.129 77 M CB 0.705 33.312 32.600 0.012 0.000 1.604 77 M HN 0.382 nan 8.290 nan 0.000 0.457 78 Q N 1.500 121.308 119.800 0.014 0.000 2.274 78 Q HA 0.271 4.611 4.340 -0.000 0.000 0.172 78 Q C -0.125 175.876 176.000 0.001 0.000 0.613 78 Q CA 0.108 55.916 55.803 0.008 0.000 0.789 78 Q CB 0.234 28.978 28.738 0.010 0.000 1.125 78 Q HN 0.823 nan 8.270 nan 0.000 0.501 79 S N 1.113 116.813 115.700 -0.000 0.000 2.610 79 S HA 0.609 5.079 4.470 -0.000 0.000 0.273 79 S C -0.015 174.577 174.600 -0.013 0.000 1.274 79 S CA -0.478 57.718 58.200 -0.007 0.000 1.023 79 S CB 1.451 64.648 63.200 -0.005 0.000 0.962 79 S HN 0.322 nan 8.310 nan 0.000 0.523 80 V N -1.576 118.325 119.914 -0.023 0.000 3.232 80 V HA 0.725 4.845 4.120 -0.000 0.000 0.303 80 V C -2.156 173.907 176.094 -0.052 0.000 1.311 80 V CA -1.177 61.101 62.300 -0.037 0.000 1.061 80 V CB 1.883 33.681 31.823 -0.041 0.000 1.085 80 V HN 0.817 nan 8.190 nan 0.000 0.447 81 D N 0.767 121.118 120.400 -0.082 0.000 2.400 81 D HA 0.495 5.135 4.640 -0.000 0.000 0.272 81 D C -0.369 175.841 176.300 -0.151 0.000 1.220 81 D CA -0.239 53.703 54.000 -0.096 0.000 0.897 81 D CB 1.525 42.272 40.800 -0.088 0.000 1.134 81 D HN 0.628 nan 8.370 nan 0.000 0.507 82 V N 2.506 122.348 119.914 -0.120 0.000 2.583 82 V HA -0.030 4.090 4.120 -0.000 0.000 0.302 82 V C 0.552 176.557 176.094 -0.148 0.000 1.033 82 V CA 0.573 62.794 62.300 -0.131 0.000 1.194 82 V CB -0.168 31.613 31.823 -0.069 0.000 0.879 82 V HN 0.467 nan 8.190 nan 0.000 0.482 83 I N 6.042 126.480 120.570 -0.220 0.000 2.466 83 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 83 I C -0.361 175.754 176.117 -0.003 0.000 1.026 83 I CA -0.724 60.485 61.300 -0.151 0.000 1.078 83 I CB 2.093 39.913 38.000 -0.299 0.000 1.249 83 I HN 0.523 nan 8.210 nan 0.000 0.429 84 V N 3.658 123.598 119.914 0.043 0.000 2.715 84 V HA 0.718 4.838 4.120 -0.000 0.000 0.310 84 V C -0.651 175.492 176.094 0.082 0.000 1.054 84 V CA -0.693 61.651 62.300 0.073 0.000 0.928 84 V CB 2.050 33.889 31.823 0.027 0.000 1.007 84 V HN 0.778 nan 8.190 nan 0.000 0.437 85 R N 2.455 123.003 120.500 0.080 0.000 2.514 85 R HA 0.794 5.134 4.340 -0.000 0.000 0.296 85 R C -0.009 176.249 176.300 -0.071 0.000 1.012 85 R CA 0.207 56.332 56.100 0.042 0.000 0.897 85 R CB 1.841 32.209 30.300 0.113 0.000 1.184 85 R HN 1.728 nan 8.270 nan 0.000 0.440 86 G N 0.829 109.584 108.800 -0.074 0.000 2.371 86 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.663 86 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.663 86 G C -1.210 173.608 174.900 -0.137 0.000 1.311 86 G CA -1.036 43.983 45.100 -0.134 0.000 0.985 86 G HN 0.436 nan 8.290 nan 0.000 0.566 87 T N -0.335 114.077 114.554 -0.237 0.000 2.876 87 T HA 0.957 5.307 4.350 -0.000 0.000 0.289 87 T C 0.248 174.599 174.700 -0.582 0.000 1.014 87 T CA 0.379 62.280 62.100 -0.331 0.000 0.986 87 T CB 1.755 70.437 68.868 -0.311 0.000 1.021 87 T HN 2.477 nan 8.240 nan 0.000 0.458 88 G N -0.036 108.511 108.800 -0.423 0.000 2.301 88 G HA2 0.508 4.468 3.960 -0.000 0.000 0.290 88 G HA3 0.508 4.468 3.960 -0.000 0.000 0.290 88 G C 0.568 175.364 174.900 -0.174 0.000 1.669 88 G CA 0.021 44.889 45.100 -0.387 0.000 0.945 88 G HN 0.898 nan 8.290 nan 0.000 0.710 89 A N 0.418 123.173 122.820 -0.109 0.000 1.957 89 A HA -0.073 4.246 4.320 -0.000 0.000 0.224 89 A C 2.822 180.390 177.584 -0.027 0.000 1.287 89 A CA 3.302 55.314 52.037 -0.043 0.000 0.682 89 A CB -1.050 17.946 19.000 -0.008 0.000 0.833 89 A HN 2.425 nan 8.150 nan 0.000 0.482 90 G N -1.502 107.282 108.800 -0.025 0.000 2.527 90 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 90 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 90 G C 1.420 176.312 174.900 -0.014 0.000 1.117 90 G CA 0.751 45.848 45.100 -0.005 0.000 0.759 90 G HN 0.467 nan 8.290 nan 0.000 0.556 91 R N 0.453 120.929 120.500 -0.040 0.000 2.369 91 R HA -0.146 4.194 4.340 -0.000 0.000 0.208 91 R C 2.305 178.595 176.300 -0.016 0.000 1.030 91 R CA 1.758 57.835 56.100 -0.038 0.000 0.812 91 R CB -0.958 29.308 30.300 -0.057 0.000 0.765 91 R HN 0.246 nan 8.270 nan 0.000 0.441 92 E N 0.768 120.960 120.200 -0.014 0.000 2.051 92 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 92 E C 2.003 178.606 176.600 0.005 0.000 0.991 92 E CA 0.993 57.391 56.400 -0.005 0.000 0.799 92 E CB -0.236 29.462 29.700 -0.005 0.000 0.748 92 E HN 0.230 nan 8.360 nan 0.000 0.449 93 Q N -0.465 119.343 119.800 0.013 0.000 2.248 93 Q HA -0.162 4.178 4.340 -0.000 0.000 0.208 93 Q C 1.917 177.929 176.000 0.020 0.000 0.984 93 Q CA 1.397 57.215 55.803 0.025 0.000 0.875 93 Q CB -0.245 28.518 28.738 0.042 0.000 0.910 93 Q HN 0.306 nan 8.270 nan 0.000 0.433 94 A N 0.329 123.157 122.820 0.013 0.000 1.898 94 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 94 A C 2.022 179.611 177.584 0.008 0.000 1.183 94 A CA 0.592 52.637 52.037 0.013 0.000 0.622 94 A CB -0.258 18.752 19.000 0.017 0.000 0.824 94 A HN 0.219 nan 8.150 nan 0.000 0.444 95 I N -0.171 120.401 120.570 0.004 0.000 2.076 95 I HA -0.234 3.936 4.170 -0.000 0.000 0.237 95 I C 2.620 178.737 176.117 0.001 0.000 1.059 95 I CA 1.723 63.023 61.300 -0.001 0.000 1.317 95 I CB -1.305 36.693 38.000 -0.004 0.000 1.037 95 I HN 0.300 nan 8.210 nan 0.000 0.398 96 R N 0.816 121.319 120.500 0.005 0.000 2.127 96 R HA -0.184 4.156 4.340 -0.000 0.000 0.228 96 R C 2.430 178.735 176.300 0.008 0.000 1.125 96 R CA 2.123 58.227 56.100 0.007 0.000 0.904 96 R CB -1.045 29.262 30.300 0.012 0.000 0.831 96 R HN 0.447 nan 8.270 nan 0.000 0.431 97 A N 0.954 123.782 122.820 0.013 0.000 1.969 97 A HA -0.283 4.037 4.320 -0.000 0.000 0.223 97 A C 2.212 179.799 177.584 0.004 0.000 1.218 97 A CA 2.033 54.077 52.037 0.013 0.000 0.667 97 A CB -1.043 17.965 19.000 0.013 0.000 0.826 97 A HN 0.302 nan 8.150 nan 0.000 0.472 98 L N -1.363 119.861 121.223 0.001 0.000 1.970 98 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 98 L C 2.865 179.732 176.870 -0.005 0.000 1.071 98 L CA 2.002 56.840 54.840 -0.004 0.000 0.751 98 L CB -0.743 41.312 42.059 -0.007 0.000 0.889 98 L HN 0.513 nan 8.230 nan 0.000 0.432 99 Q N -0.367 119.431 119.800 -0.004 0.000 2.449 99 Q HA -0.140 4.200 4.340 -0.000 0.000 0.214 99 Q C 1.276 177.276 176.000 -0.001 0.000 0.986 99 Q CA 1.063 56.863 55.803 -0.004 0.000 0.893 99 Q CB -0.197 28.539 28.738 -0.004 0.000 0.940 99 Q HN 0.514 nan 8.270 nan 0.000 0.477 100 A N 0.822 123.643 122.820 0.001 0.000 2.684 100 A HA 0.235 4.555 4.320 -0.000 0.000 0.288 100 A C 0.280 177.865 177.584 0.003 0.000 1.337 100 A CA -0.150 51.889 52.037 0.004 0.000 0.946 100 A CB 0.265 19.270 19.000 0.008 0.000 1.093 100 A HN 0.147 nan 8.150 nan 0.000 0.543 101 S N -2.437 113.263 115.700 -0.000 0.000 2.730 101 S HA 0.499 4.969 4.470 -0.000 0.000 0.150 101 S C 0.717 175.316 174.600 -0.002 0.000 1.139 101 S CA 0.493 58.692 58.200 -0.001 0.000 1.155 101 S CB -0.515 62.683 63.200 -0.003 0.000 1.682 101 S HN 2.060 nan 8.310 nan 0.000 0.452 102 G N 2.661 111.460 108.800 -0.001 0.000 3.031 102 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.289 102 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.289 102 G C -0.062 174.836 174.900 -0.003 0.000 1.393 102 G CA -0.395 44.704 45.100 -0.001 0.000 1.010 102 G HN 1.235 nan 8.290 nan 0.000 0.579 103 L N 1.759 122.979 121.223 -0.005 0.000 3.819 103 L HA -0.115 4.225 4.340 -0.000 0.000 0.439 103 L C 1.185 178.050 176.870 -0.009 0.000 0.914 103 L CA 1.417 56.252 54.840 -0.008 0.000 0.756 103 L CB -1.242 40.810 42.059 -0.012 0.000 1.225 103 L HN 0.800 nan 8.230 nan 0.000 0.806 104 Q N 2.905 122.700 119.800 -0.008 0.000 2.359 104 Q HA 0.209 4.549 4.340 -0.000 0.000 0.249 104 Q C 0.245 176.237 176.000 -0.014 0.000 1.181 104 Q CA -0.433 55.364 55.803 -0.009 0.000 0.897 104 Q CB 0.510 29.244 28.738 -0.007 0.000 1.424 104 Q HN 0.561 nan 8.270 nan 0.000 0.478 105 V N 2.491 122.396 119.914 -0.016 0.000 2.399 105 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 105 V C 0.385 176.467 176.094 -0.022 0.000 1.089 105 V CA 0.117 62.403 62.300 -0.022 0.000 1.196 105 V CB -0.459 31.351 31.823 -0.021 0.000 1.221 105 V HN 0.655 nan 8.190 nan 0.000 0.482 106 K N 3.479 123.865 120.400 -0.023 0.000 2.633 106 K HA 0.110 4.430 4.320 -0.000 0.000 0.193 106 K C 0.666 177.253 176.600 -0.022 0.000 1.033 106 K CA 0.766 57.041 56.287 -0.020 0.000 0.980 106 K CB -0.401 32.088 32.500 -0.019 0.000 0.800 106 K HN 1.128 nan 8.250 nan 0.000 0.493 107 S N -1.302 114.381 115.700 -0.027 0.000 2.664 107 S HA 0.303 4.773 4.470 -0.000 0.000 0.271 107 S C -1.411 173.168 174.600 -0.035 0.000 0.950 107 S CA -1.269 56.915 58.200 -0.027 0.000 1.008 107 S CB 0.439 63.623 63.200 -0.027 0.000 1.279 107 S HN 0.020 nan 8.310 nan 0.000 0.462 108 I N 0.556 121.108 120.570 -0.031 0.000 2.775 108 I HA 0.643 4.813 4.170 -0.000 0.000 0.295 108 I C -1.431 174.670 176.117 -0.026 0.000 1.287 108 I CA -0.984 60.297 61.300 -0.033 0.000 1.029 108 I CB 2.305 40.291 38.000 -0.023 0.000 1.282 108 I HN 0.759 nan 8.210 nan 0.000 0.426 109 V N 1.478 121.375 119.914 -0.028 0.000 2.760 109 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 109 V C -1.111 174.986 176.094 0.005 0.000 1.077 109 V CA -0.617 61.677 62.300 -0.010 0.000 0.910 109 V CB 2.185 34.002 31.823 -0.010 0.000 1.008 109 V HN 0.755 nan 8.190 nan 0.000 0.424 110 D N 1.923 122.330 120.400 0.013 0.000 2.493 110 D HA 0.352 4.992 4.640 -0.000 0.000 0.235 110 D C -0.341 175.980 176.300 0.035 0.000 1.117 110 D CA -0.047 53.965 54.000 0.021 0.000 0.930 110 D CB 0.820 41.627 40.800 0.011 0.000 1.010 110 D HN 0.701 nan 8.370 nan 0.000 0.514 111 D N 2.319 122.751 120.400 0.054 0.000 3.071 111 D HA 0.103 4.743 4.640 -0.000 0.000 0.259 111 D C -0.520 175.823 176.300 0.071 0.000 1.331 111 D CA -0.333 53.707 54.000 0.067 0.000 0.861 111 D CB 0.082 40.934 40.800 0.087 0.000 1.059 111 D HN 0.128 nan 8.370 nan 0.000 0.486 112 T N 3.227 117.814 114.554 0.055 0.000 2.799 112 T HA 0.179 4.529 4.350 -0.000 0.000 0.296 112 T C -2.136 172.601 174.700 0.061 0.000 0.947 112 T CA -0.994 61.137 62.100 0.051 0.000 1.141 112 T CB 1.021 69.907 68.868 0.031 0.000 0.891 112 T HN 0.266 nan 8.240 nan 0.000 0.533 113 P HA 0.190 nan 4.420 nan 0.000 0.264 113 P C -0.799 176.545 177.300 0.072 0.000 1.193 113 P CA -0.185 62.953 63.100 0.063 0.000 0.763 113 P CB 0.715 32.449 31.700 0.056 0.000 0.810 114 V N 5.185 125.150 119.914 0.085 0.000 2.567 114 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 114 V C -2.506 173.674 176.094 0.144 0.000 1.047 114 V CA -2.007 60.356 62.300 0.105 0.000 0.880 114 V CB 1.874 33.760 31.823 0.104 0.000 1.009 114 V HN 0.498 nan 8.190 nan 0.000 0.429 115 P HA 0.334 nan 4.420 nan 0.000 0.271 115 P C -0.656 176.793 177.300 0.248 0.000 1.216 115 P CA 0.003 63.175 63.100 0.120 0.000 0.776 115 P CB 0.583 32.325 31.700 0.070 0.000 0.881 116 H N 1.485 120.565 119.070 0.017 0.000 2.820 116 H HA 0.199 4.755 4.556 -0.000 0.000 0.291 116 H C 0.052 175.389 175.328 0.014 0.000 1.412 116 H CA -0.587 55.470 56.048 0.015 0.000 1.176 116 H CB -1.680 28.090 29.762 0.012 0.000 1.467 116 H HN 0.523 nan 8.280 nan 0.000 0.517 117 N N -0.088 118.689 118.700 0.129 0.000 2.471 117 N HA -0.150 4.590 4.740 -0.000 0.000 0.286 117 N C 0.528 176.072 175.510 0.058 0.000 1.327 117 N CA 0.212 53.307 53.050 0.075 0.000 0.657 117 N CB -0.405 38.116 38.487 0.056 0.000 0.901 117 N HN 0.675 nan 8.380 nan 0.000 0.531 118 G N 0.320 109.147 108.800 0.044 0.000 2.887 118 G HA2 0.274 4.234 3.960 -0.000 0.000 0.210 118 G HA3 0.274 4.234 3.960 -0.000 0.000 0.210 118 G C 0.388 175.299 174.900 0.017 0.000 1.964 118 G CA 0.148 45.263 45.100 0.025 0.000 0.738 118 G HN 0.591 nan 8.290 nan 0.000 0.790 119 C N 1.012 120.317 119.300 0.009 0.000 2.746 119 C HA 0.382 4.842 4.460 -0.000 0.000 0.403 119 C C 1.168 176.163 174.990 0.007 0.000 1.270 119 C CA -0.295 58.724 59.018 0.002 0.000 1.978 119 C CB -0.418 27.318 27.740 -0.007 0.000 2.724 119 C HN 0.638 nan 8.230 nan 0.000 0.678 120 R N 1.801 122.302 120.500 0.001 0.000 2.500 120 R HA 0.458 4.798 4.340 -0.000 0.000 0.275 120 R C -2.309 173.991 176.300 -0.000 0.000 1.051 120 R CA -0.650 55.453 56.100 0.006 0.000 1.088 120 R CB 0.253 30.555 30.300 0.003 0.000 1.063 120 R HN 0.535 nan 8.270 nan 0.000 0.511 121 P HA 0.275 nan 4.420 nan 0.000 0.297 121 P C -0.870 176.422 177.300 -0.014 0.000 1.307 121 P CA -0.695 62.407 63.100 0.003 0.000 0.773 121 P CB 0.667 32.406 31.700 0.065 0.000 1.265 122 K N -0.023 120.350 120.400 -0.045 0.000 2.525 122 K HA 0.116 4.436 4.320 -0.000 0.000 0.262 122 K C 1.343 177.958 176.600 0.025 0.000 1.049 122 K CA -0.367 55.895 56.287 -0.041 0.000 0.961 122 K CB 0.114 32.549 32.500 -0.108 0.000 1.258 122 K HN 0.288 nan 8.250 nan 0.000 0.501 123 K N 1.428 121.845 120.400 0.028 0.000 1.991 123 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 123 K C 1.939 178.589 176.600 0.083 0.000 1.045 123 K CA 1.428 57.740 56.287 0.042 0.000 0.937 123 K CB -0.076 32.441 32.500 0.029 0.000 0.720 123 K HN 0.345 nan 8.250 nan 0.000 0.438 124 K N 0.114 120.587 120.400 0.122 0.000 1.976 124 K HA -0.201 4.119 4.320 -0.000 0.000 0.233 124 K C 1.094 177.837 176.600 0.238 0.000 1.032 124 K CA 2.110 58.519 56.287 0.203 0.000 1.032 124 K CB -0.448 32.275 32.500 0.372 0.000 0.733 124 K HN 0.087 nan 8.250 nan 0.000 0.448 125 F N 1.334 121.252 119.950 -0.054 0.000 2.532 125 F HA 0.046 4.573 4.527 -0.000 0.000 0.376 125 F C 0.498 176.279 175.800 -0.032 0.000 1.162 125 F CA 0.769 58.736 58.000 -0.054 0.000 1.382 125 F CB -0.770 38.196 39.000 -0.056 0.000 1.670 125 F HN 0.172 nan 8.300 nan 0.000 0.638 126 R N 1.150 121.719 120.500 0.115 0.000 2.595 126 R HA -0.014 4.326 4.340 -0.000 0.000 0.192 126 R C 0.842 177.163 176.300 0.036 0.000 1.319 126 R CA -0.037 56.103 56.100 0.067 0.000 0.796 126 R CB 0.226 30.568 30.300 0.070 0.000 1.438 126 R HN 0.185 nan 8.270 nan 0.000 0.379 127 K N 0.952 121.360 120.400 0.014 0.000 2.308 127 K HA 0.289 4.609 4.320 -0.000 0.000 0.197 127 K C 0.022 176.625 176.600 0.004 0.000 1.049 127 K CA 0.902 57.191 56.287 0.004 0.000 0.991 127 K CB 0.738 33.231 32.500 -0.011 0.000 0.836 127 K HN 0.374 nan 8.250 nan 0.000 0.500 128 A N 0.958 123.781 122.820 0.005 0.000 2.320 128 A HA 0.476 4.796 4.320 -0.000 0.000 0.334 128 A C -0.186 177.404 177.584 0.009 0.000 1.147 128 A CA -0.493 51.547 52.037 0.005 0.000 0.820 128 A CB 1.357 20.358 19.000 0.002 0.000 1.218 128 A HN 0.243 nan 8.150 nan 0.000 0.482 129 S N 0.000 115.705 115.700 0.008 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.205 58.200 0.009 0.000 1.107 129 S CB 0.000 63.204 63.200 0.007 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517