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 2j1k_1_J DATA FIRST_RESID 17 DATA SEQUENCE ARSLSITTPE EMIEKAKGET AYLPcKFTLS PEDQGPLDIE WLISPADNQK DATA SEQUENCE VDQVIILYSG DKIYDDYYPD LKGRVHFTSN DLKSGDASIN VTNLQLSDIG DATA SEQUENCE TYQcKVKKAP GVANKKIHLV VLV 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.594 177.584 0.017 0.000 1.274 17 A CA 0.000 52.047 52.037 0.016 0.000 0.836 17 A CB 0.000 19.012 19.000 0.019 0.000 0.831 18 R N -0.264 120.244 120.500 0.014 0.000 2.092 18 R HA 0.026 4.367 4.340 0.000 0.000 0.231 18 R C 0.715 177.022 176.300 0.013 0.000 1.119 18 R CA 1.977 58.084 56.100 0.011 0.000 0.970 18 R CB -0.154 30.151 30.300 0.008 0.000 0.864 18 R HN 1.027 nan 8.270 nan 0.000 0.440 19 S N -1.673 114.036 115.700 0.016 0.000 2.638 19 S HA 0.257 4.727 4.470 0.000 0.000 0.274 19 S C -0.707 173.909 174.600 0.026 0.000 1.157 19 S CA -1.040 57.170 58.200 0.016 0.000 0.826 19 S CB 1.173 64.378 63.200 0.008 0.000 1.139 19 S HN 0.136 nan 8.310 nan 0.000 0.474 20 L N 2.944 124.182 121.223 0.024 0.000 2.562 20 L HA 0.424 4.764 4.340 0.000 0.000 0.271 20 L C -0.102 176.787 176.870 0.031 0.000 1.167 20 L CA 0.447 55.309 54.840 0.037 0.000 0.917 20 L CB 0.252 42.315 42.059 0.006 0.000 1.187 20 L HN 0.984 nan 8.230 nan 0.000 0.482 21 S N 5.114 120.851 115.700 0.063 0.000 2.569 21 S HA 0.672 5.143 4.470 0.000 0.000 0.280 21 S C -0.727 173.924 174.600 0.084 0.000 1.111 21 S CA -0.974 57.255 58.200 0.048 0.000 0.887 21 S CB 1.807 65.028 63.200 0.034 0.000 1.095 21 S HN 0.453 nan 8.310 nan 0.000 0.476 22 I N 1.966 122.567 120.570 0.051 0.000 2.412 22 I HA 0.326 4.497 4.170 0.000 0.000 0.296 22 I C 0.024 176.163 176.117 0.036 0.000 0.987 22 I CA -0.642 60.695 61.300 0.062 0.000 1.180 22 I CB 2.135 40.145 38.000 0.017 0.000 1.340 22 I HN 0.655 nan 8.210 nan 0.000 0.455 23 T N 3.313 117.891 114.554 0.040 0.000 2.834 23 T HA 0.112 4.462 4.350 0.000 0.000 0.298 23 T C 0.189 174.902 174.700 0.022 0.000 0.966 23 T CA -0.021 62.095 62.100 0.027 0.000 1.141 23 T CB 0.252 69.135 68.868 0.026 0.000 0.905 23 T HN 0.832 nan 8.240 nan 0.000 0.535 24 T N 4.174 118.738 114.554 0.017 0.000 3.730 24 T HA -0.079 4.271 4.350 0.000 0.000 0.391 24 T C -1.671 173.033 174.700 0.005 0.000 0.763 24 T CA 0.007 62.116 62.100 0.015 0.000 2.052 24 T CB -0.943 67.938 68.868 0.022 0.000 1.751 24 T HN 0.550 nan 8.240 nan 0.000 0.772 25 P HA 0.075 nan 4.420 nan 0.000 0.239 25 P C 0.242 177.528 177.300 -0.023 0.000 1.184 25 P CA 1.008 64.096 63.100 -0.020 0.000 0.760 25 P CB 0.450 32.139 31.700 -0.018 0.000 0.884 26 E N -0.088 120.110 120.200 -0.002 0.000 2.291 26 E HA 0.302 4.652 4.350 0.000 0.000 0.276 26 E C -1.133 175.484 176.600 0.027 0.000 0.896 26 E CA -0.503 55.900 56.400 0.005 0.000 0.774 26 E CB 1.873 31.604 29.700 0.052 0.000 1.227 26 E HN -0.093 nan 8.360 nan 0.000 0.413 27 E N 3.030 123.236 120.200 0.011 0.000 2.343 27 E HA 0.466 4.816 4.350 0.000 0.000 0.270 27 E C -1.245 175.407 176.600 0.087 0.000 0.895 27 E CA -1.191 55.234 56.400 0.041 0.000 0.767 27 E CB 1.913 31.624 29.700 0.018 0.000 1.248 27 E HN 0.326 nan 8.360 nan 0.000 0.440 28 M N 2.366 122.029 119.600 0.105 0.000 2.190 28 M HA 0.447 4.927 4.480 0.000 0.000 0.312 28 M C -0.964 175.380 176.300 0.072 0.000 0.990 28 M CA 0.019 55.398 55.300 0.132 0.000 0.927 28 M CB 1.300 33.976 32.600 0.127 0.000 1.571 28 M HN 0.311 nan 8.290 nan 0.000 0.427 29 I N 1.779 122.384 120.570 0.058 0.000 2.509 29 I HA 0.429 4.599 4.170 0.000 0.000 0.293 29 I C -0.410 175.721 176.117 0.023 0.000 1.020 29 I CA -0.618 60.697 61.300 0.024 0.000 1.088 29 I CB 2.083 40.075 38.000 -0.012 0.000 1.267 29 I HN 0.594 nan 8.210 nan 0.000 0.430 30 E N 6.231 126.442 120.200 0.018 0.000 2.176 30 E HA 0.466 4.816 4.350 0.000 0.000 0.267 30 E C -1.149 175.455 176.600 0.007 0.000 0.893 30 E CA -0.864 55.546 56.400 0.017 0.000 0.761 30 E CB 2.156 31.869 29.700 0.020 0.000 1.133 30 E HN 0.350 nan 8.360 nan 0.000 0.409 31 K N 0.829 121.231 120.400 0.003 0.000 2.400 31 K HA 0.675 4.995 4.320 0.000 0.000 0.246 31 K C -0.771 175.831 176.600 0.004 0.000 0.995 31 K CA -0.954 55.332 56.287 -0.002 0.000 0.840 31 K CB 2.140 34.630 32.500 -0.016 0.000 1.293 31 K HN 0.483 nan 8.250 nan 0.000 0.445 32 A N 1.210 124.032 122.820 0.003 0.000 2.293 32 A HA 0.283 4.603 4.320 0.000 0.000 0.302 32 A C 0.049 177.637 177.584 0.007 0.000 1.119 32 A CA -0.406 51.635 52.037 0.006 0.000 0.823 32 A CB 0.480 19.483 19.000 0.005 0.000 1.097 32 A HN 0.545 nan 8.150 nan 0.000 0.491 33 K N 0.136 120.542 120.400 0.010 0.000 2.489 33 K HA 0.238 4.558 4.320 0.000 0.000 0.278 33 K C 1.262 177.868 176.600 0.009 0.000 1.000 33 K CA 1.540 57.834 56.287 0.012 0.000 1.012 33 K CB 0.162 32.671 32.500 0.015 0.000 0.903 33 K HN 1.598 nan 8.250 nan 0.000 0.485 34 G N 2.832 111.638 108.800 0.010 0.000 2.253 34 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 34 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 34 G C 0.138 175.041 174.900 0.005 0.000 0.998 34 G CA 0.071 45.177 45.100 0.009 0.000 0.621 34 G HN 0.640 nan 8.290 nan 0.000 0.524 35 E N 0.684 120.886 120.200 0.002 0.000 2.397 35 E HA 0.436 4.786 4.350 0.000 0.000 0.254 35 E C -0.044 176.552 176.600 -0.008 0.000 1.231 35 E CA 0.384 56.782 56.400 -0.002 0.000 0.954 35 E CB 0.387 30.084 29.700 -0.005 0.000 1.024 35 E HN 0.178 nan 8.360 nan 0.000 0.481 36 T N 0.729 115.278 114.554 -0.009 0.000 2.771 36 T HA 0.475 4.826 4.350 0.000 0.000 0.281 36 T C -0.433 174.250 174.700 -0.029 0.000 0.982 36 T CA -0.574 61.515 62.100 -0.017 0.000 0.978 36 T CB 1.137 70.007 68.868 0.002 0.000 0.930 36 T HN 0.447 nan 8.240 nan 0.000 0.447 37 A N 3.404 126.181 122.820 -0.072 0.000 2.260 37 A HA 0.535 4.855 4.320 0.000 0.000 0.308 37 A C -0.903 176.627 177.584 -0.090 0.000 1.254 37 A CA -0.523 51.457 52.037 -0.094 0.000 0.874 37 A CB 0.086 18.978 19.000 -0.181 0.000 1.153 37 A HN 0.839 nan 8.150 nan 0.000 0.527 38 Y N 3.975 124.181 120.300 -0.156 0.000 2.425 38 Y HA 0.489 5.040 4.550 0.000 0.000 0.347 38 Y C -0.630 175.183 175.900 -0.144 0.000 0.976 38 Y CA -0.787 57.221 58.100 -0.152 0.000 1.190 38 Y CB 0.588 38.995 38.460 -0.089 0.000 1.136 38 Y HN 0.525 nan 8.280 nan 0.000 0.517 39 L N 10.061 130.931 121.223 -0.588 0.000 2.272 39 L HA 0.393 4.733 4.340 0.000 0.000 0.284 39 L C -2.394 174.217 176.870 -0.432 0.000 1.045 39 L CA -2.075 52.495 54.840 -0.450 0.000 0.842 39 L CB 0.733 42.486 42.059 -0.509 0.000 1.224 39 L HN 0.519 nan 8.230 nan 0.000 0.430 40 P HA 0.067 nan 4.420 nan 0.000 0.276 40 P C -0.587 176.763 177.300 0.084 0.000 1.230 40 P CA -0.332 62.624 63.100 -0.240 0.000 0.776 40 P CB 0.966 32.609 31.700 -0.095 0.000 0.888 41 c N 5.308 124.003 118.600 0.159 0.000 3.362 41 c HA 0.262 4.832 4.570 0.000 0.000 0.276 41 c C -0.719 173.490 174.090 0.199 0.000 1.102 41 c CA -0.770 55.666 56.329 0.179 0.000 1.361 41 c CB -0.531 42.105 42.510 0.211 0.000 1.822 41 c HN 0.406 nan 8.230 nan 0.000 0.538 42 K N 3.776 124.247 120.400 0.119 0.000 2.183 42 K HA 0.633 4.953 4.320 0.000 0.000 0.274 42 K C -0.594 176.059 176.600 0.090 0.000 1.009 42 K CA -0.048 56.264 56.287 0.043 0.000 0.888 42 K CB 1.353 33.855 32.500 0.004 0.000 1.078 42 K HN 0.662 nan 8.250 nan 0.000 0.459 43 F N -1.790 118.156 119.950 -0.006 0.000 2.588 43 F HA 0.573 5.100 4.527 0.000 0.000 0.314 43 F C -0.494 175.299 175.800 -0.012 0.000 1.069 43 F CA -0.964 57.026 58.000 -0.017 0.000 0.931 43 F CB 1.563 40.546 39.000 -0.029 0.000 1.260 43 F HN 0.150 nan 8.300 nan 0.000 0.465 44 T N 3.785 118.438 114.554 0.166 0.000 2.807 44 T HA 0.603 4.954 4.350 0.000 0.000 0.279 44 T C -0.343 174.467 174.700 0.183 0.000 0.993 44 T CA -0.547 61.606 62.100 0.087 0.000 0.970 44 T CB 1.324 70.214 68.868 0.038 0.000 0.950 44 T HN 0.568 nan 8.240 nan 0.000 0.441 45 L N 2.650 123.973 121.223 0.166 0.000 2.379 45 L HA 0.599 4.939 4.340 0.000 0.000 0.269 45 L C 0.950 177.864 176.870 0.074 0.000 1.084 45 L CA -0.739 54.188 54.840 0.143 0.000 0.802 45 L CB 1.198 43.350 42.059 0.154 0.000 1.175 45 L HN 0.721 nan 8.230 nan 0.000 0.448 46 S N 0.834 116.567 115.700 0.055 0.000 2.690 46 S HA 0.485 4.955 4.470 0.000 0.000 0.291 46 S C -1.838 172.780 174.600 0.030 0.000 1.138 46 S CA -1.264 56.957 58.200 0.034 0.000 1.013 46 S CB 1.503 64.718 63.200 0.025 0.000 1.053 46 S HN 0.484 nan 8.310 nan 0.000 0.539 47 P HA -0.139 nan 4.420 nan 0.000 0.220 47 P C 1.076 178.386 177.300 0.017 0.000 1.148 47 P CA 1.269 64.381 63.100 0.019 0.000 0.803 47 P CB -0.152 31.556 31.700 0.014 0.000 0.782 48 E N -0.084 120.125 120.200 0.014 0.000 2.427 48 E HA -0.070 4.281 4.350 0.000 0.000 0.196 48 E C -0.119 176.487 176.600 0.011 0.000 1.028 48 E CA 0.173 56.580 56.400 0.011 0.000 0.864 48 E CB -0.632 29.073 29.700 0.007 0.000 0.813 48 E HN 0.127 nan 8.360 nan 0.000 0.514 49 D N 2.348 122.757 120.400 0.016 0.000 2.498 49 D HA 0.027 4.667 4.640 0.000 0.000 0.229 49 D C 0.290 176.601 176.300 0.018 0.000 1.188 49 D CA 0.163 54.172 54.000 0.015 0.000 1.028 49 D CB 0.968 41.781 40.800 0.023 0.000 1.087 49 D HN 0.182 nan 8.370 nan 0.000 0.510 50 Q N 0.302 120.109 119.800 0.012 0.000 2.247 50 Q HA 0.169 4.509 4.340 0.000 0.000 0.211 50 Q C 1.047 177.053 176.000 0.011 0.000 0.861 50 Q CA -0.168 55.643 55.803 0.013 0.000 0.949 50 Q CB 1.143 29.887 28.738 0.010 0.000 1.115 50 Q HN 0.352 nan 8.270 nan 0.000 0.507 51 G N 2.422 111.226 108.800 0.006 0.000 2.588 51 G HA2 0.361 4.321 3.960 0.000 0.000 0.281 51 G HA3 0.361 4.321 3.960 0.000 0.000 0.281 51 G C -2.411 172.493 174.900 0.007 0.000 1.236 51 G CA -0.855 44.246 45.100 0.002 0.000 0.969 51 G HN -0.032 nan 8.290 nan 0.000 0.504 52 P HA 0.182 nan 4.420 nan 0.000 0.275 52 P C -0.491 176.817 177.300 0.012 0.000 1.228 52 P CA -0.588 62.518 63.100 0.010 0.000 0.786 52 P CB 1.407 33.106 31.700 -0.001 0.000 0.927 53 L N 2.942 124.190 121.223 0.042 0.000 2.410 53 L HA 0.281 4.621 4.340 0.000 0.000 0.273 53 L C -0.093 176.815 176.870 0.063 0.000 1.144 53 L CA 0.940 55.814 54.840 0.057 0.000 0.863 53 L CB -0.533 41.620 42.059 0.157 0.000 1.140 53 L HN 0.279 nan 8.230 nan 0.000 0.463 54 D N 5.753 126.164 120.400 0.018 0.000 2.386 54 D HA 0.372 5.012 4.640 0.000 0.000 0.247 54 D C -1.132 175.172 176.300 0.008 0.000 1.336 54 D CA -0.122 53.891 54.000 0.021 0.000 0.976 54 D CB 0.539 41.330 40.800 -0.016 0.000 1.257 54 D HN 0.426 nan 8.370 nan 0.000 0.570 55 I N 2.772 123.406 120.570 0.107 0.000 2.509 55 I HA 0.426 4.596 4.170 0.000 0.000 0.293 55 I C -0.041 176.194 176.117 0.196 0.000 1.020 55 I CA -0.811 60.545 61.300 0.093 0.000 1.088 55 I CB 2.142 40.219 38.000 0.129 0.000 1.267 55 I HN 0.296 nan 8.210 nan 0.000 0.430 56 E N 4.489 124.745 120.200 0.094 0.000 2.383 56 E HA 0.466 4.816 4.350 0.000 0.000 0.275 56 E C -2.218 174.406 176.600 0.041 0.000 0.918 56 E CA -0.881 55.605 56.400 0.144 0.000 0.764 56 E CB 1.814 31.540 29.700 0.043 0.000 1.252 56 E HN 0.409 nan 8.360 nan 0.000 0.449 57 W N 2.215 123.534 121.300 0.031 0.000 2.632 57 W HA 0.548 5.209 4.660 0.000 0.000 0.328 57 W C -0.763 175.707 176.519 -0.082 0.000 1.044 57 W CA -0.503 56.829 57.345 -0.021 0.000 1.225 57 W CB 1.593 31.031 29.460 -0.035 0.000 1.396 57 W HN 0.400 nan 8.180 nan 0.000 0.499 58 L N 4.663 125.956 121.223 0.116 0.000 2.323 58 L HA 0.641 4.981 4.340 0.000 0.000 0.265 58 L C -0.712 176.071 176.870 -0.145 0.000 1.012 58 L CA -1.352 53.459 54.840 -0.048 0.000 0.820 58 L CB 1.857 43.867 42.059 -0.081 0.000 1.334 58 L HN 0.227 nan 8.230 nan 0.000 0.427 59 I N 0.732 121.101 120.570 -0.335 0.000 2.545 59 I HA 0.373 4.543 4.170 0.000 0.000 0.292 59 I C -0.899 175.010 176.117 -0.347 0.000 1.040 59 I CA -0.109 60.849 61.300 -0.570 0.000 1.068 59 I CB 2.212 39.658 38.000 -0.923 0.000 1.251 59 I HN 0.553 nan 8.210 nan 0.000 0.424 60 S N 8.886 124.423 115.700 -0.272 0.000 2.516 60 S HA 0.418 4.888 4.470 0.000 0.000 0.268 60 S C -2.497 172.039 174.600 -0.108 0.000 1.251 60 S CA -1.109 57.012 58.200 -0.131 0.000 1.153 60 S CB 0.921 64.083 63.200 -0.063 0.000 1.009 60 S HN 0.433 nan 8.310 nan 0.000 0.479 61 P HA 0.241 nan 4.420 nan 0.000 0.275 61 P C 0.448 177.759 177.300 0.017 0.000 1.227 61 P CA -0.327 62.761 63.100 -0.020 0.000 0.781 61 P CB 1.095 32.822 31.700 0.045 0.000 0.906 62 A N 2.871 125.712 122.820 0.035 0.000 1.969 62 A HA -0.168 4.152 4.320 0.000 0.000 0.218 62 A C 1.745 179.349 177.584 0.034 0.000 1.169 62 A CA 1.571 53.630 52.037 0.036 0.000 0.635 62 A CB -1.267 17.759 19.000 0.044 0.000 0.810 62 A HN 0.428 nan 8.150 nan 0.000 0.445 63 D N 0.326 120.751 120.400 0.041 0.000 2.170 63 D HA -0.125 4.515 4.640 0.000 0.000 0.193 63 D C 0.521 176.839 176.300 0.030 0.000 1.004 63 D CA 1.789 55.812 54.000 0.038 0.000 0.860 63 D CB -0.149 40.680 40.800 0.048 0.000 0.931 63 D HN 0.833 nan 8.370 nan 0.000 0.448 64 N N -2.180 116.540 118.700 0.032 0.000 2.732 64 N HA 0.174 4.914 4.740 0.000 0.000 0.259 64 N C -0.254 175.270 175.510 0.023 0.000 1.402 64 N CA -0.687 52.379 53.050 0.026 0.000 0.829 64 N CB 0.771 39.275 38.487 0.029 0.000 1.495 64 N HN -0.335 nan 8.380 nan 0.000 0.511 65 Q N -0.249 119.562 119.800 0.018 0.000 2.488 65 Q HA 0.038 4.378 4.340 0.000 0.000 0.211 65 Q C -0.390 175.620 176.000 0.015 0.000 0.967 65 Q CA 0.755 56.567 55.803 0.014 0.000 0.926 65 Q CB -0.101 28.643 28.738 0.010 0.000 0.992 65 Q HN 0.520 nan 8.270 nan 0.000 0.506 66 K N 1.035 121.450 120.400 0.025 0.000 2.401 66 K HA 0.242 4.562 4.320 0.000 0.000 0.278 66 K C -0.338 176.272 176.600 0.017 0.000 1.018 66 K CA 0.102 56.407 56.287 0.031 0.000 0.981 66 K CB 1.270 33.807 32.500 0.062 0.000 0.933 66 K HN -0.180 nan 8.250 nan 0.000 0.477 67 V N 2.337 122.253 119.914 0.004 0.000 3.007 67 V HA 0.053 4.173 4.120 0.000 0.000 0.311 67 V C -0.971 175.104 176.094 -0.032 0.000 1.120 67 V CA -0.686 61.603 62.300 -0.018 0.000 0.980 67 V CB 1.956 33.771 31.823 -0.013 0.000 1.033 67 V HN 0.909 nan 8.190 nan 0.000 0.429 68 D N 2.394 122.759 120.400 -0.058 0.000 2.697 68 D HA -0.140 4.500 4.640 0.000 0.000 0.235 68 D C 0.024 176.281 176.300 -0.071 0.000 1.167 68 D CA 0.791 54.749 54.000 -0.070 0.000 0.656 68 D CB -0.412 40.356 40.800 -0.053 0.000 1.025 68 D HN 0.445 nan 8.370 nan 0.000 0.419 69 Q N 0.186 119.932 119.800 -0.091 0.000 2.303 69 Q HA 0.367 4.707 4.340 0.000 0.000 0.257 69 Q C 0.434 176.357 176.000 -0.127 0.000 0.941 69 Q CA -0.582 55.185 55.803 -0.060 0.000 0.931 69 Q CB 2.149 30.907 28.738 0.033 0.000 1.215 69 Q HN 0.244 nan 8.270 nan 0.000 0.437 70 V N 5.502 125.357 119.914 -0.098 0.000 2.673 70 V HA -0.036 4.084 4.120 0.000 0.000 0.303 70 V C 1.107 177.182 176.094 -0.032 0.000 1.046 70 V CA 0.813 63.037 62.300 -0.128 0.000 1.126 70 V CB 0.035 31.657 31.823 -0.334 0.000 0.934 70 V HN 0.812 nan 8.190 nan 0.000 0.487 71 I N 4.481 125.052 120.570 0.001 0.000 4.032 71 I HA 0.548 4.718 4.170 0.000 0.000 0.313 71 I C 0.451 176.686 176.117 0.197 0.000 1.272 71 I CA 0.272 61.618 61.300 0.078 0.000 1.307 71 I CB 0.618 38.565 38.000 -0.087 0.000 1.155 71 I HN 0.504 nan 8.210 nan 0.000 0.431 72 I N 1.985 122.670 120.570 0.193 0.000 2.828 72 I HA 0.455 4.625 4.170 0.000 0.000 0.295 72 I C -2.200 174.127 176.117 0.351 0.000 1.459 72 I CA -0.940 60.500 61.300 0.233 0.000 1.015 72 I CB 2.541 40.472 38.000 -0.115 0.000 1.345 72 I HN 0.183 nan 8.210 nan 0.000 0.449 73 L N 5.685 127.222 121.223 0.523 0.000 2.424 73 L HA 0.646 4.986 4.340 0.000 0.000 0.258 73 L C -2.215 175.085 176.870 0.716 0.000 0.995 73 L CA -0.542 54.640 54.840 0.571 0.000 0.821 73 L CB 1.614 43.887 42.059 0.356 0.000 1.383 73 L HN 0.558 nan 8.230 nan 0.000 0.410 74 Y N 1.767 122.326 120.300 0.432 0.000 2.331 74 Y HA 0.800 5.350 4.550 0.001 0.000 0.334 74 Y C -0.645 175.363 175.900 0.181 0.000 0.960 74 Y CA 0.017 58.257 58.100 0.234 0.000 1.130 74 Y CB 1.625 40.050 38.460 -0.058 0.000 1.164 74 Y HN 1.023 nan 8.280 nan 0.000 0.458 75 S N 3.566 119.134 115.700 -0.220 0.000 2.535 75 S HA 0.503 4.973 4.470 0.000 0.000 0.272 75 S C 0.088 174.582 174.600 -0.176 0.000 1.149 75 S CA -0.044 58.082 58.200 -0.122 0.000 0.888 75 S CB 0.863 64.115 63.200 0.086 0.000 1.110 75 S HN 1.755 nan 8.310 nan 0.000 0.463 76 G N 3.380 112.080 108.800 -0.167 0.000 2.283 76 G HA2 -0.213 3.747 3.960 0.000 0.000 0.280 76 G HA3 -0.213 3.747 3.960 0.000 0.000 0.280 76 G C 0.203 174.991 174.900 -0.187 0.000 1.029 76 G CA 0.714 45.750 45.100 -0.108 0.000 0.840 76 G HN 1.220 nan 8.290 nan 0.000 0.505 77 D N -1.786 118.362 120.400 -0.419 0.000 3.012 77 D HA -0.152 4.488 4.640 0.000 0.000 0.222 77 D C 0.632 176.775 176.300 -0.262 0.000 1.167 77 D CA 2.024 55.819 54.000 -0.342 0.000 0.854 77 D CB -0.736 40.033 40.800 -0.052 0.000 1.107 77 D HN 0.791 nan 8.370 nan 0.000 0.421 78 K N -0.193 119.971 120.400 -0.393 0.000 2.385 78 K HA 0.683 5.003 4.320 0.000 0.000 0.248 78 K C 0.096 176.516 176.600 -0.300 0.000 0.955 78 K CA -0.790 55.312 56.287 -0.307 0.000 0.816 78 K CB 2.118 34.373 32.500 -0.408 0.000 1.250 78 K HN -0.088 nan 8.250 nan 0.000 0.434 79 I N 2.402 122.864 120.570 -0.180 0.000 2.359 79 I HA 0.265 4.436 4.170 0.000 0.000 0.294 79 I C -1.039 174.943 176.117 -0.225 0.000 0.987 79 I CA -0.690 60.652 61.300 0.070 0.000 1.225 79 I CB 0.601 38.783 38.000 0.304 0.000 1.366 79 I HN 0.417 nan 8.210 nan 0.000 0.466 80 Y N 3.886 124.353 120.300 0.277 0.000 2.331 80 Y HA 0.313 4.864 4.550 0.000 0.000 0.334 80 Y C -0.138 175.890 175.900 0.213 0.000 0.960 80 Y CA -1.042 57.170 58.100 0.187 0.000 1.130 80 Y CB 1.139 39.740 38.460 0.235 0.000 1.164 80 Y HN 0.579 nan 8.280 nan 0.000 0.458 81 D N -0.677 119.814 120.400 0.152 0.000 2.760 81 D HA 0.109 4.749 4.640 0.000 0.000 0.314 81 D C -0.454 175.861 176.300 0.025 0.000 1.464 81 D CA -0.171 53.908 54.000 0.131 0.000 0.797 81 D CB 0.111 40.975 40.800 0.107 0.000 1.149 81 D HN 0.379 nan 8.370 nan 0.000 0.455 82 D N -0.433 119.863 120.400 -0.173 0.000 2.957 82 D HA 0.174 4.815 4.640 0.000 0.000 0.352 82 D C -0.283 175.884 176.300 -0.222 0.000 1.352 82 D CA -0.367 53.540 54.000 -0.155 0.000 0.831 82 D CB -0.042 40.675 40.800 -0.139 0.000 1.147 82 D HN 0.057 nan 8.370 nan 0.000 0.467 83 Y N -0.697 119.676 120.300 0.123 0.000 2.464 83 Y HA 0.238 4.788 4.550 -0.000 0.000 0.288 83 Y C 0.222 176.216 175.900 0.158 0.000 1.133 83 Y CA 0.044 58.219 58.100 0.126 0.000 1.223 83 Y CB 0.175 38.717 38.460 0.136 0.000 1.187 83 Y HN 0.022 nan 8.280 nan 0.000 0.539 84 Y N 3.901 124.313 120.300 0.186 0.000 2.491 84 Y HA 0.336 4.886 4.550 0.000 0.000 0.334 84 Y C -1.853 174.086 175.900 0.064 0.000 0.969 84 Y CA -3.898 54.265 58.100 0.105 0.000 1.241 84 Y CB 1.022 39.535 38.460 0.088 0.000 1.105 84 Y HN -0.076 nan 8.280 nan 0.000 0.503 85 P HA -0.168 nan 4.420 nan 0.000 0.218 85 P C 0.783 178.022 177.300 -0.102 0.000 1.148 85 P CA 1.505 64.540 63.100 -0.109 0.000 0.822 85 P CB 0.574 32.200 31.700 -0.124 0.000 0.784 86 D N -0.448 119.819 120.400 -0.221 0.000 2.218 86 D HA -0.059 4.581 4.640 0.000 0.000 0.204 86 D C 1.570 177.925 176.300 0.092 0.000 0.976 86 D CA 0.861 54.822 54.000 -0.065 0.000 0.853 86 D CB -0.394 40.363 40.800 -0.072 0.000 0.939 86 D HN 0.268 nan 8.370 nan 0.000 0.481 87 L N 0.053 121.397 121.223 0.200 0.000 2.741 87 L HA 0.129 4.469 4.340 0.000 0.000 0.237 87 L C 0.525 177.467 176.870 0.120 0.000 1.178 87 L CA -0.474 54.483 54.840 0.194 0.000 0.973 87 L CB 0.195 42.414 42.059 0.266 0.000 1.255 87 L HN -0.239 nan 8.230 nan 0.000 0.498 88 K N 1.278 121.727 120.400 0.082 0.000 2.436 88 K HA 0.205 4.525 4.320 0.000 0.000 0.282 88 K C 1.188 177.815 176.600 0.046 0.000 1.044 88 K CA 1.003 57.321 56.287 0.053 0.000 1.028 88 K CB 0.138 32.654 32.500 0.027 0.000 0.919 88 K HN 0.243 nan 8.250 nan 0.000 0.474 89 G N 4.280 113.107 108.800 0.045 0.000 2.168 89 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 89 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 89 G C 0.640 175.574 174.900 0.057 0.000 0.977 89 G CA 0.653 45.776 45.100 0.039 0.000 0.659 89 G HN 0.680 nan 8.290 nan 0.000 0.533 90 R N -1.220 119.322 120.500 0.069 0.000 2.509 90 R HA 0.389 4.729 4.340 0.000 0.000 0.297 90 R C 0.024 176.354 176.300 0.051 0.000 0.951 90 R CA 0.203 56.345 56.100 0.070 0.000 1.103 90 R CB 1.435 31.770 30.300 0.057 0.000 1.283 90 R HN 0.296 nan 8.270 nan 0.000 0.534 91 V N 3.013 122.952 119.914 0.041 0.000 2.656 91 V HA 0.360 4.480 4.120 0.000 0.000 0.307 91 V C -0.562 175.520 176.094 -0.019 0.000 1.051 91 V CA -0.782 61.468 62.300 -0.082 0.000 0.893 91 V CB 1.888 33.633 31.823 -0.129 0.000 0.999 91 V HN 0.304 nan 8.190 nan 0.000 0.426 92 H N 2.303 121.256 119.070 -0.195 0.000 3.079 92 H HA 0.457 5.013 4.556 -0.000 0.000 0.356 92 H C -1.704 173.516 175.328 -0.180 0.000 1.221 92 H CA -0.929 55.029 56.048 -0.151 0.000 1.185 92 H CB 1.025 30.770 29.762 -0.029 0.000 1.882 92 H HN 0.346 nan 8.280 nan 0.000 0.543 93 F N 2.050 122.045 119.950 0.076 0.000 2.538 93 F HA 0.049 4.576 4.527 0.000 0.000 0.371 93 F C 2.071 177.941 175.800 0.116 0.000 1.087 93 F CA 0.881 58.908 58.000 0.044 0.000 1.250 93 F CB 1.311 40.359 39.000 0.080 0.000 1.110 93 F HN 0.730 nan 8.300 nan 0.000 0.570 94 T N -1.824 112.894 114.554 0.273 0.000 3.009 94 T HA -0.020 4.331 4.350 0.000 0.000 0.258 94 T C 1.069 175.890 174.700 0.201 0.000 1.063 94 T CA 0.318 62.567 62.100 0.248 0.000 1.139 94 T CB -0.156 68.869 68.868 0.263 0.000 0.890 94 T HN 0.408 nan 8.240 nan 0.000 0.471 95 S N 2.558 118.363 115.700 0.175 0.000 2.548 95 S HA 0.181 4.651 4.470 0.000 0.000 0.277 95 S C 1.363 175.996 174.600 0.056 0.000 1.315 95 S CA -0.513 57.740 58.200 0.089 0.000 1.050 95 S CB 0.407 63.632 63.200 0.042 0.000 0.918 95 S HN 0.596 nan 8.310 nan 0.000 0.497 96 N N 3.213 121.933 118.700 0.035 0.000 2.396 96 N HA -0.026 4.714 4.740 0.000 0.000 0.180 96 N C -0.280 175.228 175.510 -0.003 0.000 1.028 96 N CA 0.706 53.769 53.050 0.021 0.000 0.893 96 N CB -0.074 38.423 38.487 0.017 0.000 0.967 96 N HN 0.495 nan 8.380 nan 0.000 0.440 97 D N -0.468 119.916 120.400 -0.025 0.000 2.412 97 D HA 0.168 4.808 4.640 0.000 0.000 0.276 97 D C 0.469 176.709 176.300 -0.099 0.000 1.196 97 D CA -0.395 53.576 54.000 -0.048 0.000 0.905 97 D CB 0.355 41.135 40.800 -0.033 0.000 1.081 97 D HN 0.112 nan 8.370 nan 0.000 0.502 98 L N 3.257 124.371 121.223 -0.181 0.000 2.056 98 L HA -0.083 4.257 4.340 0.000 0.000 0.207 98 L C 2.291 179.031 176.870 -0.218 0.000 1.078 98 L CA 1.116 55.775 54.840 -0.302 0.000 0.749 98 L CB -0.029 41.618 42.059 -0.687 0.000 0.901 98 L HN 0.286 nan 8.230 nan 0.000 0.433 99 K N -1.450 118.849 120.400 -0.168 0.000 2.281 99 K HA -0.167 4.153 4.320 0.000 0.000 0.203 99 K C 1.819 178.442 176.600 0.038 0.000 1.046 99 K CA 1.604 57.914 56.287 0.039 0.000 0.938 99 K CB -0.407 32.156 32.500 0.105 0.000 0.737 99 K HN 0.128 nan 8.250 nan 0.000 0.458 100 S N -0.159 115.496 115.700 -0.076 0.000 2.603 100 S HA 0.105 4.575 4.470 0.000 0.000 0.229 100 S C 0.987 175.396 174.600 -0.317 0.000 0.972 100 S CA 0.717 58.839 58.200 -0.130 0.000 0.935 100 S CB -0.209 62.931 63.200 -0.100 0.000 0.769 100 S HN 0.772 nan 8.310 nan 0.000 0.536 101 G N 0.722 109.137 108.800 -0.641 0.000 2.173 101 G HA2 -0.111 3.849 3.960 0.000 0.000 0.142 101 G HA3 -0.111 3.849 3.960 0.000 0.000 0.142 101 G C -0.508 173.811 174.900 -0.967 0.000 1.019 101 G CA -0.067 44.197 45.100 -1.392 0.000 0.699 101 G HN 0.468 nan 8.290 nan 0.000 0.495 102 D N 0.517 120.661 120.400 -0.427 0.000 2.420 102 D HA 0.677 5.317 4.640 0.000 0.000 0.255 102 D C 0.797 177.164 176.300 0.113 0.000 1.185 102 D CA 0.253 54.201 54.000 -0.088 0.000 0.904 102 D CB 0.826 41.604 40.800 -0.037 0.000 1.102 102 D HN 0.387 nan 8.370 nan 0.000 0.534 103 A N 2.410 125.420 122.820 0.317 0.000 2.379 103 A HA 0.262 4.582 4.320 0.000 0.000 0.236 103 A C 0.754 178.748 177.584 0.683 0.000 1.272 103 A CA -0.283 52.039 52.037 0.475 0.000 0.886 103 A CB -0.002 19.287 19.000 0.481 0.000 0.962 103 A HN 0.380 nan 8.150 nan 0.000 0.504 104 S N 0.457 116.398 115.700 0.401 0.000 2.573 104 S HA 0.464 4.934 4.470 0.000 0.000 0.277 104 S C 0.176 174.806 174.600 0.051 0.000 1.346 104 S CA 0.181 58.495 58.200 0.189 0.000 1.034 104 S CB 0.422 63.573 63.200 -0.082 0.000 0.879 104 S HN 0.609 nan 8.310 nan 0.000 0.528 105 I N -0.750 119.583 120.570 -0.395 0.000 2.934 105 I HA 0.647 4.817 4.170 0.000 0.000 0.306 105 I C -0.948 174.849 176.117 -0.534 0.000 1.110 105 I CA -1.157 59.797 61.300 -0.577 0.000 1.019 105 I CB 1.866 39.234 38.000 -1.053 0.000 1.227 105 I HN 0.221 nan 8.210 nan 0.000 0.434 106 N N 2.522 120.875 118.700 -0.580 0.000 2.430 106 N HA 0.538 5.279 4.740 0.000 0.000 0.292 106 N C -1.112 174.121 175.510 -0.461 0.000 1.051 106 N CA -0.441 52.315 53.050 -0.489 0.000 0.917 106 N CB 2.387 40.514 38.487 -0.601 0.000 1.164 106 N HN 0.472 nan 8.380 nan 0.000 0.484 107 V N 2.082 121.810 119.914 -0.309 0.000 2.313 107 V HA 0.310 4.430 4.120 0.000 0.000 0.278 107 V C 0.469 176.503 176.094 -0.101 0.000 1.017 107 V CA -0.765 61.413 62.300 -0.203 0.000 0.823 107 V CB 0.790 32.475 31.823 -0.230 0.000 1.010 107 V HN 0.777 nan 8.190 nan 0.000 0.443 108 T N 1.321 115.856 114.554 -0.033 0.000 2.918 108 T HA 0.410 4.760 4.350 0.000 0.000 0.283 108 T C 0.471 175.180 174.700 0.015 0.000 1.001 108 T CA -0.445 61.663 62.100 0.012 0.000 1.041 108 T CB 0.815 69.723 68.868 0.068 0.000 1.028 108 T HN 0.708 nan 8.240 nan 0.000 0.511 109 N N 0.659 119.369 118.700 0.016 0.000 2.642 109 N HA -0.155 4.585 4.740 0.000 0.000 0.269 109 N C -0.681 174.840 175.510 0.017 0.000 1.073 109 N CA 0.194 53.254 53.050 0.016 0.000 0.748 109 N CB -1.659 36.841 38.487 0.021 0.000 0.894 109 N HN 0.748 nan 8.380 nan 0.000 0.548 110 L N 1.150 122.379 121.223 0.010 0.000 2.490 110 L HA 0.049 4.390 4.340 0.000 0.000 0.274 110 L C 1.021 177.906 176.870 0.026 0.000 1.201 110 L CA 0.294 55.142 54.840 0.014 0.000 0.869 110 L CB 0.435 42.494 42.059 -0.001 0.000 1.123 110 L HN 0.379 nan 8.230 nan 0.000 0.484 111 Q N 3.114 122.939 119.800 0.041 0.000 2.351 111 Q HA 0.328 4.668 4.340 0.000 0.000 0.273 111 Q C 0.659 176.690 176.000 0.052 0.000 1.077 111 Q CA -0.776 55.054 55.803 0.044 0.000 0.843 111 Q CB 1.943 30.712 28.738 0.051 0.000 1.367 111 Q HN 0.584 nan 8.270 nan 0.000 0.449 112 L N 0.624 121.874 121.223 0.045 0.000 2.376 112 L HA -0.138 4.202 4.340 0.000 0.000 0.219 112 L C 2.117 179.024 176.870 0.061 0.000 1.133 112 L CA 1.253 56.122 54.840 0.048 0.000 0.816 112 L CB -0.299 41.782 42.059 0.036 0.000 0.933 112 L HN 0.660 nan 8.230 nan 0.000 0.449 113 S N -1.450 114.289 115.700 0.065 0.000 2.474 113 S HA -0.136 4.334 4.470 0.000 0.000 0.235 113 S C 1.309 175.978 174.600 0.114 0.000 0.997 113 S CA 0.843 59.090 58.200 0.078 0.000 0.949 113 S CB -0.270 62.972 63.200 0.069 0.000 0.766 113 S HN 0.368 nan 8.310 nan 0.000 0.517 114 D N 1.379 121.857 120.400 0.130 0.000 2.363 114 D HA 0.203 4.843 4.640 0.000 0.000 0.220 114 D C 0.439 176.881 176.300 0.237 0.000 0.994 114 D CA 0.114 54.232 54.000 0.198 0.000 0.890 114 D CB -0.279 40.626 40.800 0.175 0.000 0.906 114 D HN 0.501 nan 8.370 nan 0.000 0.530 115 I N 0.988 121.653 120.570 0.159 0.000 2.668 115 I HA 0.254 4.424 4.170 0.000 0.000 0.285 115 I C 1.247 177.456 176.117 0.154 0.000 1.168 115 I CA 0.449 61.843 61.300 0.157 0.000 1.424 115 I CB 0.491 38.550 38.000 0.099 0.000 1.377 115 I HN -0.040 nan 8.210 nan 0.000 0.560 116 G N 3.968 112.894 108.800 0.211 0.000 2.321 116 G HA2 0.235 4.195 3.960 0.000 0.000 0.296 116 G HA3 0.235 4.195 3.960 0.000 0.000 0.296 116 G C -1.276 173.748 174.900 0.207 0.000 1.287 116 G CA -0.658 44.514 45.100 0.119 0.000 0.846 116 G HN 0.338 nan 8.290 nan 0.000 0.508 117 T N 1.198 115.809 114.554 0.095 0.000 2.743 117 T HA 0.553 4.903 4.350 0.000 0.000 0.292 117 T C -1.031 173.671 174.700 0.003 0.000 0.972 117 T CA 0.181 62.364 62.100 0.139 0.000 0.967 117 T CB 0.358 69.322 68.868 0.160 0.000 0.926 117 T HN 0.317 nan 8.240 nan 0.000 0.459 118 Y N 2.261 122.558 120.300 -0.006 0.000 2.320 118 Y HA 0.451 5.001 4.550 0.001 0.000 0.334 118 Y C 0.683 176.612 175.900 0.048 0.000 1.055 118 Y CA -0.884 57.263 58.100 0.078 0.000 1.143 118 Y CB 1.323 39.883 38.460 0.166 0.000 1.193 118 Y HN 0.474 nan 8.280 nan 0.000 0.477 119 Q N 2.902 122.778 119.800 0.126 0.000 2.330 119 Q HA 0.442 4.782 4.340 0.000 0.000 0.269 119 Q C -1.620 174.151 176.000 -0.381 0.000 1.022 119 Q CA -0.707 55.030 55.803 -0.110 0.000 0.796 119 Q CB 1.551 30.225 28.738 -0.108 0.000 1.271 119 Q HN 0.861 nan 8.270 nan 0.000 0.450 120 c N 5.407 123.534 118.600 -0.788 0.000 2.255 120 c HA 0.497 5.067 4.570 0.000 0.000 0.326 120 c C -0.700 173.038 174.090 -0.586 0.000 1.258 120 c CA -0.408 55.190 56.329 -1.219 0.000 1.676 120 c CB -0.414 41.139 42.510 -1.596 0.000 2.314 120 c HN 0.734 nan 8.230 nan 0.000 0.509 121 K N 5.365 125.503 120.400 -0.437 0.000 2.293 121 K HA 0.560 4.880 4.320 0.000 0.000 0.267 121 K C -1.029 175.420 176.600 -0.252 0.000 1.010 121 K CA -0.405 55.721 56.287 -0.269 0.000 0.875 121 K CB 1.822 34.214 32.500 -0.181 0.000 1.106 121 K HN 0.535 nan 8.250 nan 0.000 0.450 122 V N 4.108 123.866 119.914 -0.261 0.000 2.384 122 V HA 0.317 4.437 4.120 0.000 0.000 0.287 122 V C -0.375 175.572 176.094 -0.245 0.000 1.020 122 V CA -0.831 61.274 62.300 -0.325 0.000 0.850 122 V CB 1.390 32.884 31.823 -0.548 0.000 0.987 122 V HN 0.645 nan 8.190 nan 0.000 0.436 123 K N 3.863 124.144 120.400 -0.198 0.000 2.345 123 K HA 0.644 4.964 4.320 0.000 0.000 0.255 123 K C -0.750 175.777 176.600 -0.122 0.000 0.934 123 K CA -0.844 55.363 56.287 -0.134 0.000 0.801 123 K CB 2.538 34.986 32.500 -0.087 0.000 1.137 123 K HN 0.524 nan 8.250 nan 0.000 0.424 124 K N 2.221 122.567 120.400 -0.090 0.000 2.723 124 K HA 0.291 4.611 4.320 0.000 0.000 0.229 124 K C -1.014 175.569 176.600 -0.027 0.000 1.022 124 K CA -0.371 55.888 56.287 -0.048 0.000 1.045 124 K CB 1.234 33.715 32.500 -0.031 0.000 1.227 124 K HN 0.813 nan 8.250 nan 0.000 0.516 125 A N 4.099 126.905 122.820 -0.024 0.000 2.584 125 A HA 0.100 4.420 4.320 0.000 0.000 0.239 125 A C -1.545 176.033 177.584 -0.011 0.000 1.043 125 A CA -0.584 51.442 52.037 -0.019 0.000 0.756 125 A CB -0.085 18.905 19.000 -0.017 0.000 0.963 125 A HN 0.640 nan 8.150 nan 0.000 0.511 126 P HA 0.049 nan 4.420 nan 0.000 0.249 126 P C 0.757 178.044 177.300 -0.021 0.000 1.229 126 P CA 0.658 63.749 63.100 -0.015 0.000 0.788 126 P CB -0.195 31.498 31.700 -0.011 0.000 1.072 127 G N 0.449 109.236 108.800 -0.022 0.000 2.398 127 G HA2 0.383 4.343 3.960 0.000 0.000 0.246 127 G HA3 0.383 4.343 3.960 0.000 0.000 0.246 127 G C -0.566 174.303 174.900 -0.050 0.000 1.289 127 G CA 0.080 45.163 45.100 -0.029 0.000 0.869 127 G HN 0.045 nan 8.290 nan 0.000 0.543 128 V N 0.799 120.681 119.914 -0.053 0.000 2.777 128 V HA 0.811 4.931 4.120 0.000 0.000 0.306 128 V C 0.026 176.078 176.094 -0.070 0.000 1.112 128 V CA -0.662 61.595 62.300 -0.071 0.000 0.917 128 V CB 1.193 32.980 31.823 -0.061 0.000 1.018 128 V HN 1.312 nan 8.190 nan 0.000 0.426 129 A N 3.925 126.688 122.820 -0.094 0.000 2.539 129 A HA 0.991 5.311 4.320 0.000 0.000 0.296 129 A C -0.889 176.624 177.584 -0.118 0.000 1.073 129 A CA -0.552 51.435 52.037 -0.084 0.000 0.700 129 A CB 2.120 21.085 19.000 -0.059 0.000 1.296 129 A HN 1.302 nan 8.150 nan 0.000 0.405 130 N N 0.359 118.994 118.700 -0.108 0.000 2.357 130 N HA 0.684 5.424 4.740 0.000 0.000 0.284 130 N C -1.123 174.308 175.510 -0.131 0.000 1.236 130 N CA -0.755 52.209 53.050 -0.144 0.000 0.774 130 N CB 1.963 40.369 38.487 -0.135 0.000 1.534 130 N HN 0.666 nan 8.380 nan 0.000 0.478 131 K N 0.864 121.156 120.400 -0.182 0.000 2.468 131 K HA 0.413 4.733 4.320 0.000 0.000 0.252 131 K C -1.490 175.008 176.600 -0.170 0.000 0.932 131 K CA -0.766 55.429 56.287 -0.153 0.000 0.794 131 K CB 1.435 33.842 32.500 -0.156 0.000 1.241 131 K HN 0.568 nan 8.250 nan 0.000 0.428 132 K N 4.174 124.494 120.400 -0.133 0.000 2.206 132 K HA 0.491 4.811 4.320 0.000 0.000 0.264 132 K C -0.770 175.675 176.600 -0.258 0.000 0.967 132 K CA -0.667 55.508 56.287 -0.186 0.000 0.844 132 K CB 1.413 33.802 32.500 -0.184 0.000 1.099 132 K HN 0.492 nan 8.250 nan 0.000 0.441 133 I N 3.506 123.940 120.570 -0.227 0.000 2.466 133 I HA 0.209 4.379 4.170 0.000 0.000 0.289 133 I C -0.484 175.497 176.117 -0.227 0.000 1.026 133 I CA -0.892 60.294 61.300 -0.189 0.000 1.078 133 I CB 1.446 39.451 38.000 0.008 0.000 1.249 133 I HN 0.484 nan 8.210 nan 0.000 0.429 134 H N 6.502 125.632 119.070 0.099 0.000 2.690 134 H HA 0.297 4.853 4.556 -0.000 0.000 0.289 134 H C -0.716 174.660 175.328 0.079 0.000 1.089 134 H CA -0.757 55.353 56.048 0.104 0.000 1.299 134 H CB 1.794 31.596 29.762 0.066 0.000 1.405 134 H HN 0.275 nan 8.280 nan 0.000 0.463 135 L N 4.945 126.281 121.223 0.189 0.000 2.264 135 L HA 0.270 4.610 4.340 0.000 0.000 0.289 135 L C -0.654 176.284 176.870 0.113 0.000 1.044 135 L CA -0.474 54.415 54.840 0.081 0.000 0.807 135 L CB 0.986 43.017 42.059 -0.045 0.000 1.192 135 L HN 0.243 nan 8.230 nan 0.000 0.425 136 V N 5.612 125.568 119.914 0.070 0.000 2.581 136 V HA 0.622 4.742 4.120 0.000 0.000 0.303 136 V C -0.497 175.621 176.094 0.039 0.000 1.041 136 V CA -0.746 61.591 62.300 0.061 0.000 0.907 136 V CB 1.991 33.845 31.823 0.051 0.000 0.994 136 V HN 0.493 nan 8.190 nan 0.000 0.442 137 V N 5.533 125.471 119.914 0.041 0.000 2.483 137 V HA 0.521 4.641 4.120 0.000 0.000 0.297 137 V C -0.384 175.726 176.094 0.027 0.000 1.027 137 V CA -0.445 61.872 62.300 0.030 0.000 0.855 137 V CB 1.587 33.431 31.823 0.035 0.000 0.995 137 V HN 0.642 nan 8.190 nan 0.000 0.424 138 L N 4.377 125.612 121.223 0.020 0.000 2.334 138 L HA 0.699 5.039 4.340 0.000 0.000 0.272 138 L C 0.088 176.967 176.870 0.015 0.000 1.020 138 L CA -0.922 53.929 54.840 0.018 0.000 0.812 138 L CB 1.808 43.876 42.059 0.015 0.000 1.264 138 L HN 0.320 nan 8.230 nan 0.000 0.439 139 V N 0.000 119.923 119.914 0.015 0.000 2.409 139 V HA 0.000 4.120 4.120 0.000 0.000 0.244 139 V CA 0.000 62.307 62.300 0.013 0.000 1.235 139 V CB 0.000 31.830 31.823 0.012 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556