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 2w9l_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 0.000 177.589 177.584 0.009 0.000 1.274 17 A CA 0.000 52.040 52.037 0.005 0.000 0.836 17 A CB 0.000 19.004 19.000 0.006 0.000 0.831 18 R N -0.071 120.434 120.500 0.007 0.000 2.081 18 R HA -0.009 4.331 4.340 0.001 0.000 0.235 18 R C 1.085 177.391 176.300 0.009 0.000 1.131 18 R CA 2.021 58.125 56.100 0.007 0.000 0.960 18 R CB -0.171 30.132 30.300 0.005 0.000 0.856 18 R HN 0.920 nan 8.270 nan 0.000 0.436 19 S N -1.299 114.408 115.700 0.012 0.000 2.732 19 S HA 0.310 4.781 4.470 0.001 0.000 0.293 19 S C -0.630 173.985 174.600 0.025 0.000 1.159 19 S CA -1.032 57.176 58.200 0.014 0.000 0.847 19 S CB 1.242 64.447 63.200 0.007 0.000 1.169 19 S HN 0.117 nan 8.310 nan 0.000 0.501 20 L N 2.911 124.149 121.223 0.025 0.000 2.369 20 L HA 0.530 4.871 4.340 0.001 0.000 0.279 20 L C -0.209 176.678 176.870 0.030 0.000 1.108 20 L CA 0.282 55.146 54.840 0.041 0.000 0.852 20 L CB 0.451 42.522 42.059 0.020 0.000 1.169 20 L HN 1.046 nan 8.230 nan 0.000 0.452 21 S N 4.944 120.676 115.700 0.055 0.000 2.625 21 S HA 0.664 5.135 4.470 0.001 0.000 0.271 21 S C -0.858 173.784 174.600 0.071 0.000 1.161 21 S CA -0.964 57.258 58.200 0.037 0.000 0.820 21 S CB 1.721 64.933 63.200 0.020 0.000 1.137 21 S HN 0.433 nan 8.310 nan 0.000 0.470 22 I N 1.543 122.137 120.570 0.041 0.000 2.530 22 I HA 0.381 4.552 4.170 0.001 0.000 0.297 22 I C -0.122 176.011 176.117 0.026 0.000 1.011 22 I CA -0.712 60.620 61.300 0.053 0.000 1.107 22 I CB 2.301 40.307 38.000 0.010 0.000 1.285 22 I HN 0.657 nan 8.210 nan 0.000 0.436 23 T N 2.714 117.285 114.554 0.029 0.000 2.851 23 T HA 0.119 4.470 4.350 0.001 0.000 0.298 23 T C 0.147 174.852 174.700 0.008 0.000 0.977 23 T CA -0.072 62.037 62.100 0.014 0.000 1.126 23 T CB 0.397 69.272 68.868 0.012 0.000 0.916 23 T HN 0.803 nan 8.240 nan 0.000 0.529 24 T N 4.623 119.180 114.554 0.005 0.000 3.032 24 T HA -0.080 4.271 4.350 0.001 0.000 0.453 24 T C -1.768 172.927 174.700 -0.008 0.000 0.774 24 T CA -0.315 61.786 62.100 0.001 0.000 2.352 24 T CB -0.949 67.921 68.868 0.004 0.000 1.663 24 T HN 0.503 nan 8.240 nan 0.000 0.599 25 P HA -0.074 nan 4.420 nan 0.000 0.217 25 P C 0.524 177.803 177.300 -0.034 0.000 1.148 25 P CA 1.403 64.487 63.100 -0.025 0.000 0.834 25 P CB 0.361 32.051 31.700 -0.018 0.000 0.783 26 E N -0.904 119.284 120.200 -0.020 0.000 2.340 26 E HA 0.340 4.691 4.350 0.001 0.000 0.273 26 E C -0.941 175.655 176.600 -0.006 0.000 0.891 26 E CA -0.642 55.741 56.400 -0.027 0.000 0.757 26 E CB 1.745 31.453 29.700 0.013 0.000 1.231 26 E HN -0.112 nan 8.360 nan 0.000 0.439 27 E N 2.401 122.587 120.200 -0.024 0.000 2.449 27 E HA 0.402 4.753 4.350 0.001 0.000 0.278 27 E C -1.185 175.456 176.600 0.069 0.000 0.992 27 E CA -0.881 55.530 56.400 0.019 0.000 0.807 27 E CB 2.178 31.877 29.700 -0.002 0.000 1.350 27 E HN 0.404 nan 8.360 nan 0.000 0.462 28 M N 1.627 121.284 119.600 0.094 0.000 2.528 28 M HA 0.550 5.030 4.480 0.001 0.000 0.321 28 M C -0.770 175.566 176.300 0.061 0.000 1.153 28 M CA -0.475 54.896 55.300 0.119 0.000 0.951 28 M CB 1.948 34.619 32.600 0.119 0.000 1.705 28 M HN 0.253 nan 8.290 nan 0.000 0.451 29 I N 1.845 122.446 120.570 0.052 0.000 2.478 29 I HA 0.301 4.472 4.170 0.001 0.000 0.287 29 I C -0.805 175.326 176.117 0.024 0.000 1.042 29 I CA -0.512 60.800 61.300 0.020 0.000 1.067 29 I CB 1.992 39.980 38.000 -0.019 0.000 1.233 29 I HN 0.718 nan 8.210 nan 0.000 0.431 30 E N 6.680 126.894 120.200 0.023 0.000 2.197 30 E HA 0.477 4.827 4.350 0.001 0.000 0.281 30 E C -0.842 175.765 176.600 0.012 0.000 0.995 30 E CA -0.798 55.615 56.400 0.021 0.000 0.808 30 E CB 2.066 31.780 29.700 0.023 0.000 1.093 30 E HN 0.303 nan 8.360 nan 0.000 0.394 31 K N 0.728 121.133 120.400 0.009 0.000 2.480 31 K HA 0.584 4.904 4.320 0.001 0.000 0.258 31 K C -0.871 175.734 176.600 0.008 0.000 0.990 31 K CA -0.953 55.337 56.287 0.004 0.000 0.857 31 K CB 2.208 34.703 32.500 -0.008 0.000 1.384 31 K HN 0.532 nan 8.250 nan 0.000 0.446 32 A N 1.384 124.209 122.820 0.007 0.000 2.322 32 A HA 0.237 4.558 4.320 0.001 0.000 0.269 32 A C 0.169 177.758 177.584 0.009 0.000 1.094 32 A CA -0.253 51.789 52.037 0.009 0.000 0.807 32 A CB 0.384 19.388 19.000 0.007 0.000 1.047 32 A HN 0.499 nan 8.150 nan 0.000 0.487 33 K N 0.632 121.039 120.400 0.012 0.000 2.472 33 K HA 0.229 4.550 4.320 0.001 0.000 0.280 33 K C 1.199 177.806 176.600 0.010 0.000 1.028 33 K CA 1.572 57.867 56.287 0.013 0.000 1.045 33 K CB -0.081 32.427 32.500 0.015 0.000 0.902 33 K HN 1.634 nan 8.250 nan 0.000 0.478 34 G N 3.944 112.750 108.800 0.010 0.000 2.399 34 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 34 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 34 G C -0.198 174.706 174.900 0.006 0.000 1.096 34 G CA -0.063 45.042 45.100 0.008 0.000 0.650 34 G HN 0.643 nan 8.290 nan 0.000 0.512 35 E N 1.973 122.176 120.200 0.004 0.000 2.418 35 E HA 0.399 4.750 4.350 0.001 0.000 0.261 35 E C 0.701 177.300 176.600 -0.001 0.000 1.070 35 E CA 0.847 57.248 56.400 0.002 0.000 0.931 35 E CB 0.671 30.372 29.700 0.002 0.000 0.954 35 E HN 0.714 nan 8.360 nan 0.000 0.439 36 T N -1.885 112.669 114.554 -0.000 0.000 2.767 36 T HA 0.604 4.955 4.350 0.001 0.000 0.284 36 T C -0.042 174.651 174.700 -0.012 0.000 0.973 36 T CA -0.953 61.144 62.100 -0.004 0.000 0.996 36 T CB 1.213 70.090 68.868 0.015 0.000 0.927 36 T HN 0.435 nan 8.240 nan 0.000 0.456 37 A N 3.636 126.427 122.820 -0.047 0.000 2.363 37 A HA 0.513 4.833 4.320 0.001 0.000 0.270 37 A C -0.712 176.856 177.584 -0.027 0.000 1.121 37 A CA -0.682 51.319 52.037 -0.061 0.000 0.800 37 A CB 0.042 18.953 19.000 -0.150 0.000 1.052 37 A HN 0.916 nan 8.150 nan 0.000 0.493 38 Y N 3.071 123.293 120.300 -0.130 0.000 2.353 38 Y HA 0.527 5.078 4.550 0.001 0.000 0.340 38 Y C -0.798 175.026 175.900 -0.127 0.000 0.972 38 Y CA -1.086 56.937 58.100 -0.129 0.000 1.157 38 Y CB 0.849 39.266 38.460 -0.072 0.000 1.157 38 Y HN 0.503 nan 8.280 nan 0.000 0.495 39 L N 9.903 130.821 121.223 -0.509 0.000 2.283 39 L HA 0.429 4.769 4.340 0.001 0.000 0.281 39 L C -2.473 174.137 176.870 -0.433 0.000 1.033 39 L CA -2.040 52.535 54.840 -0.441 0.000 0.848 39 L CB 1.204 42.964 42.059 -0.498 0.000 1.226 39 L HN 0.523 nan 8.230 nan 0.000 0.429 40 P HA 0.112 nan 4.420 nan 0.000 0.281 40 P C -0.729 176.603 177.300 0.054 0.000 1.252 40 P CA -0.399 62.531 63.100 -0.283 0.000 0.778 40 P CB 1.113 32.678 31.700 -0.225 0.000 0.895 41 c N 5.798 124.489 118.600 0.151 0.000 2.978 41 c HA 0.304 4.875 4.570 0.001 0.000 0.274 41 c C -0.603 173.601 174.090 0.189 0.000 1.087 41 c CA -0.713 55.712 56.329 0.159 0.000 1.453 41 c CB -0.605 42.004 42.510 0.165 0.000 1.838 41 c HN 0.401 nan 8.230 nan 0.000 0.470 42 K N 4.581 125.050 120.400 0.115 0.000 2.240 42 K HA 0.567 4.887 4.320 0.001 0.000 0.271 42 K C -0.654 175.998 176.600 0.088 0.000 1.018 42 K CA -0.059 56.263 56.287 0.058 0.000 0.874 42 K CB 1.383 33.887 32.500 0.006 0.000 1.098 42 K HN 0.669 nan 8.250 nan 0.000 0.458 43 F N -1.501 118.432 119.950 -0.028 0.000 2.577 43 F HA 0.583 5.110 4.527 0.001 0.000 0.318 43 F C -0.425 175.358 175.800 -0.029 0.000 1.065 43 F CA -0.962 57.016 58.000 -0.037 0.000 0.929 43 F CB 1.615 40.583 39.000 -0.053 0.000 1.237 43 F HN 0.111 nan 8.300 nan 0.000 0.468 44 T N 4.181 118.812 114.554 0.129 0.000 2.786 44 T HA 0.536 4.886 4.350 0.001 0.000 0.283 44 T C -0.124 174.654 174.700 0.129 0.000 0.992 44 T CA -0.528 61.597 62.100 0.041 0.000 0.954 44 T CB 1.083 69.962 68.868 0.019 0.000 0.934 44 T HN 0.533 nan 8.240 nan 0.000 0.440 45 L N 2.515 123.800 121.223 0.104 0.000 2.454 45 L HA 0.657 4.998 4.340 0.001 0.000 0.256 45 L C 0.796 177.699 176.870 0.056 0.000 1.136 45 L CA -0.638 54.270 54.840 0.114 0.000 0.804 45 L CB 1.061 43.191 42.059 0.118 0.000 1.181 45 L HN 0.726 nan 8.230 nan 0.000 0.469 46 S N -0.955 114.774 115.700 0.047 0.000 2.599 46 S HA 0.501 4.971 4.470 0.001 0.000 0.294 46 S C -2.125 172.489 174.600 0.024 0.000 1.094 46 S CA -1.257 56.959 58.200 0.028 0.000 0.931 46 S CB 1.890 65.103 63.200 0.022 0.000 1.093 46 S HN 0.392 nan 8.310 nan 0.000 0.488 47 P HA -0.206 nan 4.420 nan 0.000 0.216 47 P C 1.353 178.662 177.300 0.014 0.000 1.150 47 P CA 1.558 64.667 63.100 0.015 0.000 0.843 47 P CB -0.123 31.583 31.700 0.010 0.000 0.787 48 E N 0.233 120.441 120.200 0.012 0.000 2.338 48 E HA -0.148 4.202 4.350 0.001 0.000 0.197 48 E C -0.123 176.484 176.600 0.012 0.000 1.007 48 E CA 0.803 57.209 56.400 0.010 0.000 0.849 48 E CB -0.961 28.743 29.700 0.007 0.000 0.774 48 E HN 0.215 nan 8.360 nan 0.000 0.506 49 D N 2.411 122.822 120.400 0.017 0.000 2.600 49 D HA 0.025 4.665 4.640 0.001 0.000 0.226 49 D C 0.664 176.977 176.300 0.022 0.000 1.119 49 D CA 0.121 54.132 54.000 0.019 0.000 1.051 49 D CB 0.541 41.359 40.800 0.029 0.000 1.106 49 D HN 0.171 nan 8.370 nan 0.000 0.491 50 Q N 0.019 119.829 119.800 0.015 0.000 2.425 50 Q HA 0.077 4.418 4.340 0.001 0.000 0.204 50 Q C 1.208 177.217 176.000 0.015 0.000 0.933 50 Q CA 0.031 55.844 55.803 0.016 0.000 0.939 50 Q CB 0.513 29.258 28.738 0.011 0.000 1.044 50 Q HN 0.328 nan 8.270 nan 0.000 0.513 51 G N 2.667 111.474 108.800 0.011 0.000 2.653 51 G HA2 0.244 4.205 3.960 0.001 0.000 0.265 51 G HA3 0.244 4.205 3.960 0.001 0.000 0.265 51 G C -2.371 172.538 174.900 0.015 0.000 1.237 51 G CA -0.794 44.311 45.100 0.008 0.000 0.946 51 G HN 0.009 nan 8.290 nan 0.000 0.522 52 P HA 0.142 nan 4.420 nan 0.000 0.271 52 P C -0.348 176.968 177.300 0.027 0.000 1.216 52 P CA -0.567 62.546 63.100 0.021 0.000 0.776 52 P CB 1.254 32.960 31.700 0.010 0.000 0.881 53 L N 3.217 124.477 121.223 0.061 0.000 2.462 53 L HA 0.264 4.605 4.340 0.001 0.000 0.272 53 L C -0.108 176.816 176.870 0.091 0.000 1.166 53 L CA 0.926 55.812 54.840 0.077 0.000 0.880 53 L CB -0.604 41.554 42.059 0.165 0.000 1.142 53 L HN 0.280 nan 8.230 nan 0.000 0.473 54 D N 5.553 125.971 120.400 0.030 0.000 2.336 54 D HA 0.358 4.998 4.640 0.001 0.000 0.248 54 D C -1.041 175.256 176.300 -0.004 0.000 1.326 54 D CA -0.136 53.882 54.000 0.030 0.000 0.973 54 D CB 0.453 41.248 40.800 -0.009 0.000 1.255 54 D HN 0.451 nan 8.370 nan 0.000 0.558 55 I N 2.494 123.111 120.570 0.079 0.000 2.493 55 I HA 0.474 4.645 4.170 0.001 0.000 0.298 55 I C 0.059 176.250 176.117 0.123 0.000 0.998 55 I CA -0.724 60.592 61.300 0.027 0.000 1.137 55 I CB 1.953 39.980 38.000 0.045 0.000 1.310 55 I HN 0.314 nan 8.210 nan 0.000 0.445 56 E N 4.291 124.507 120.200 0.028 0.000 2.372 56 E HA 0.381 4.732 4.350 0.001 0.000 0.279 56 E C -2.260 174.334 176.600 -0.010 0.000 0.946 56 E CA -0.882 55.578 56.400 0.100 0.000 0.769 56 E CB 1.466 31.190 29.700 0.040 0.000 1.230 56 E HN 0.440 nan 8.360 nan 0.000 0.442 57 W N 2.500 123.838 121.300 0.063 0.000 2.573 57 W HA 0.533 5.193 4.660 0.001 0.000 0.326 57 W C -0.978 175.521 176.519 -0.033 0.000 1.049 57 W CA -0.510 56.850 57.345 0.024 0.000 1.220 57 W CB 1.566 31.040 29.460 0.024 0.000 1.373 57 W HN 0.438 nan 8.180 nan 0.000 0.507 58 L N 4.291 125.620 121.223 0.177 0.000 2.256 58 L HA 0.630 4.971 4.340 0.001 0.000 0.261 58 L C -0.662 176.157 176.870 -0.084 0.000 1.022 58 L CA -1.145 53.698 54.840 0.004 0.000 0.828 58 L CB 1.550 43.577 42.059 -0.054 0.000 1.374 58 L HN 0.248 nan 8.230 nan 0.000 0.436 59 I N 0.260 120.665 120.570 -0.276 0.000 2.586 59 I HA 0.329 4.499 4.170 0.001 0.000 0.288 59 I C -1.212 174.680 176.117 -0.375 0.000 1.147 59 I CA 0.006 60.997 61.300 -0.516 0.000 1.047 59 I CB 2.075 39.575 38.000 -0.833 0.000 1.244 59 I HN 0.512 nan 8.210 nan 0.000 0.429 60 S N 9.439 124.969 115.700 -0.283 0.000 2.543 60 S HA 0.410 4.880 4.470 0.001 0.000 0.299 60 S C -2.381 172.135 174.600 -0.139 0.000 1.125 60 S CA -1.108 56.998 58.200 -0.158 0.000 1.098 60 S CB 0.581 63.734 63.200 -0.078 0.000 1.063 60 S HN 0.458 nan 8.310 nan 0.000 0.493 61 P HA 0.199 nan 4.420 nan 0.000 0.272 61 P C 0.231 177.528 177.300 -0.005 0.000 1.223 61 P CA -0.292 62.778 63.100 -0.051 0.000 0.784 61 P CB 0.895 32.605 31.700 0.018 0.000 0.923 62 A N 1.938 124.768 122.820 0.017 0.000 2.132 62 A HA -0.050 4.270 4.320 0.001 0.000 0.213 62 A C 1.572 179.172 177.584 0.025 0.000 1.154 62 A CA 0.711 52.761 52.037 0.023 0.000 0.753 62 A CB -0.671 18.348 19.000 0.031 0.000 0.826 62 A HN 0.445 nan 8.150 nan 0.000 0.469 63 D N 0.886 121.307 120.400 0.034 0.000 2.144 63 D HA -0.082 4.558 4.640 0.001 0.000 0.199 63 D C 0.343 176.660 176.300 0.027 0.000 0.984 63 D CA 1.399 55.419 54.000 0.034 0.000 0.834 63 D CB -0.136 40.691 40.800 0.043 0.000 0.955 63 D HN 0.710 nan 8.370 nan 0.000 0.465 64 N N -0.842 117.875 118.700 0.029 0.000 2.774 64 N HA 0.009 4.750 4.740 0.001 0.000 0.264 64 N C 0.719 176.241 175.510 0.020 0.000 1.415 64 N CA -0.575 52.490 53.050 0.026 0.000 0.815 64 N CB 1.084 39.591 38.487 0.035 0.000 1.514 64 N HN -0.380 nan 8.380 nan 0.000 0.523 65 Q N 0.716 120.526 119.800 0.017 0.000 2.047 65 Q HA -0.168 4.173 4.340 0.001 0.000 0.211 65 Q C -0.376 175.631 176.000 0.012 0.000 1.005 65 Q CA 1.602 57.413 55.803 0.012 0.000 0.866 65 Q CB -0.962 27.783 28.738 0.012 0.000 0.938 65 Q HN 0.662 nan 8.270 nan 0.000 0.414 66 K N 1.385 121.799 120.400 0.022 0.000 2.476 66 K HA 0.039 4.360 4.320 0.001 0.000 0.273 66 K C -0.515 176.085 176.600 -0.001 0.000 1.056 66 K CA 0.205 56.506 56.287 0.023 0.000 1.150 66 K CB 0.241 32.778 32.500 0.060 0.000 0.838 66 K HN -0.038 nan 8.250 nan 0.000 0.486 67 V N 3.403 123.308 119.914 -0.014 0.000 2.769 67 V HA 0.083 4.203 4.120 0.001 0.000 0.312 67 V C -0.171 175.893 176.094 -0.050 0.000 1.061 67 V CA -0.649 61.630 62.300 -0.035 0.000 0.931 67 V CB 1.847 33.656 31.823 -0.024 0.000 1.010 67 V HN 0.897 nan 8.190 nan 0.000 0.433 68 D N 2.852 123.207 120.400 -0.077 0.000 2.812 68 D HA -0.123 4.517 4.640 0.001 0.000 0.237 68 D C -0.189 176.061 176.300 -0.084 0.000 1.162 68 D CA 0.718 54.669 54.000 -0.081 0.000 0.740 68 D CB -0.103 40.663 40.800 -0.058 0.000 1.000 68 D HN 0.479 nan 8.370 nan 0.000 0.416 69 Q N 0.299 120.025 119.800 -0.124 0.000 2.307 69 Q HA 0.389 4.730 4.340 0.001 0.000 0.262 69 Q C 0.383 176.302 176.000 -0.135 0.000 0.961 69 Q CA -0.654 55.086 55.803 -0.105 0.000 0.882 69 Q CB 2.312 30.998 28.738 -0.087 0.000 1.264 69 Q HN 0.241 nan 8.270 nan 0.000 0.446 70 V N 5.262 125.119 119.914 -0.094 0.000 2.788 70 V HA -0.021 4.100 4.120 0.001 0.000 0.307 70 V C 1.143 177.237 176.094 0.001 0.000 1.069 70 V CA 0.840 63.085 62.300 -0.091 0.000 1.173 70 V CB 0.064 31.735 31.823 -0.253 0.000 0.925 70 V HN 0.854 nan 8.190 nan 0.000 0.492 71 I N 4.440 125.050 120.570 0.067 0.000 3.812 71 I HA 0.515 4.686 4.170 0.001 0.000 0.292 71 I C 0.437 176.701 176.117 0.246 0.000 1.206 71 I CA 0.314 61.706 61.300 0.152 0.000 1.370 71 I CB 0.743 38.767 38.000 0.040 0.000 1.328 71 I HN 0.517 nan 8.210 nan 0.000 0.453 72 I N 2.322 123.026 120.570 0.223 0.000 2.752 72 I HA 0.511 4.681 4.170 0.001 0.000 0.295 72 I C -1.901 174.433 176.117 0.361 0.000 1.219 72 I CA -0.962 60.486 61.300 0.245 0.000 1.030 72 I CB 2.517 40.481 38.000 -0.059 0.000 1.259 72 I HN 0.310 nan 8.210 nan 0.000 0.423 73 L N 5.229 126.747 121.223 0.490 0.000 2.415 73 L HA 0.645 4.986 4.340 0.001 0.000 0.256 73 L C -2.120 175.158 176.870 0.681 0.000 1.010 73 L CA -0.604 54.562 54.840 0.543 0.000 0.826 73 L CB 1.842 44.093 42.059 0.320 0.000 1.405 73 L HN 0.609 nan 8.230 nan 0.000 0.410 74 Y N 1.508 122.055 120.300 0.412 0.000 2.326 74 Y HA 0.764 5.315 4.550 0.001 0.000 0.329 74 Y C -0.726 175.281 175.900 0.178 0.000 0.973 74 Y CA -0.057 58.190 58.100 0.245 0.000 1.162 74 Y CB 1.616 40.061 38.460 -0.024 0.000 1.147 74 Y HN 0.980 nan 8.280 nan 0.000 0.456 75 S N 4.003 119.627 115.700 -0.127 0.000 2.536 75 S HA 0.556 5.026 4.470 0.001 0.000 0.271 75 S C 0.172 174.660 174.600 -0.187 0.000 1.134 75 S CA -0.069 58.070 58.200 -0.102 0.000 0.897 75 S CB 1.167 64.406 63.200 0.066 0.000 1.094 75 S HN 1.807 nan 8.310 nan 0.000 0.473 76 G N 3.233 111.932 108.800 -0.169 0.000 2.356 76 G HA2 -0.196 3.764 3.960 0.001 0.000 0.296 76 G HA3 -0.196 3.764 3.960 0.001 0.000 0.296 76 G C 0.072 174.842 174.900 -0.217 0.000 1.022 76 G CA 0.595 45.620 45.100 -0.124 0.000 0.961 76 G HN 1.327 nan 8.290 nan 0.000 0.510 77 D N -1.669 118.454 120.400 -0.461 0.000 2.751 77 D HA -0.161 4.479 4.640 0.001 0.000 0.233 77 D C 0.623 176.730 176.300 -0.322 0.000 1.149 77 D CA 2.091 55.846 54.000 -0.408 0.000 0.682 77 D CB -0.748 40.029 40.800 -0.038 0.000 1.068 77 D HN 0.855 nan 8.370 nan 0.000 0.429 78 K N -0.530 119.578 120.400 -0.487 0.000 2.508 78 K HA 0.655 4.976 4.320 0.001 0.000 0.260 78 K C -0.170 176.241 176.600 -0.315 0.000 0.949 78 K CA -0.813 55.279 56.287 -0.326 0.000 0.834 78 K CB 2.057 34.337 32.500 -0.367 0.000 1.365 78 K HN -0.109 nan 8.250 nan 0.000 0.437 79 I N 2.267 122.711 120.570 -0.210 0.000 2.392 79 I HA 0.321 4.491 4.170 0.001 0.000 0.295 79 I C -1.154 174.821 176.117 -0.237 0.000 0.985 79 I CA -0.645 60.685 61.300 0.049 0.000 1.221 79 I CB 0.752 38.908 38.000 0.262 0.000 1.366 79 I HN 0.426 nan 8.210 nan 0.000 0.467 80 Y N 3.674 124.130 120.300 0.260 0.000 2.338 80 Y HA 0.286 4.836 4.550 0.001 0.000 0.333 80 Y C -0.027 176.004 175.900 0.218 0.000 0.968 80 Y CA -0.929 57.288 58.100 0.194 0.000 1.123 80 Y CB 1.256 39.873 38.460 0.262 0.000 1.165 80 Y HN 0.614 nan 8.280 nan 0.000 0.452 81 D N -1.419 119.086 120.400 0.175 0.000 2.520 81 D HA 0.049 4.689 4.640 0.001 0.000 0.223 81 D C -0.076 176.241 176.300 0.029 0.000 1.186 81 D CA 0.006 54.087 54.000 0.134 0.000 0.821 81 D CB 0.185 41.040 40.800 0.091 0.000 1.072 81 D HN 0.385 nan 8.370 nan 0.000 0.518 82 D N -0.380 119.910 120.400 -0.182 0.000 2.943 82 D HA 0.158 4.798 4.640 0.001 0.000 0.249 82 D C -0.364 175.734 176.300 -0.336 0.000 1.231 82 D CA -0.245 53.637 54.000 -0.197 0.000 0.979 82 D CB -0.260 40.440 40.800 -0.166 0.000 1.053 82 D HN 0.048 nan 8.370 nan 0.000 0.504 83 Y N -0.123 120.247 120.300 0.117 0.000 2.664 83 Y HA 0.217 4.767 4.550 0.001 0.000 0.278 83 Y C -0.037 175.961 175.900 0.164 0.000 1.130 83 Y CA -0.223 57.951 58.100 0.123 0.000 1.260 83 Y CB 0.118 38.654 38.460 0.127 0.000 1.369 83 Y HN 0.094 nan 8.280 nan 0.000 0.499 84 Y N 3.271 123.681 120.300 0.183 0.000 2.491 84 Y HA 0.375 4.926 4.550 0.001 0.000 0.334 84 Y C -2.022 173.917 175.900 0.065 0.000 0.969 84 Y CA -3.961 54.203 58.100 0.105 0.000 1.241 84 Y CB 1.064 39.579 38.460 0.091 0.000 1.105 84 Y HN -0.063 nan 8.280 nan 0.000 0.503 85 P HA -0.225 nan 4.420 nan 0.000 0.217 85 P C 1.006 178.188 177.300 -0.197 0.000 1.162 85 P CA 1.926 64.919 63.100 -0.178 0.000 0.901 85 P CB 0.478 32.063 31.700 -0.192 0.000 0.793 86 D N -1.493 118.665 120.400 -0.403 0.000 2.309 86 D HA -0.061 4.580 4.640 0.001 0.000 0.212 86 D C 1.427 177.737 176.300 0.017 0.000 0.968 86 D CA 0.841 54.725 54.000 -0.193 0.000 0.882 86 D CB -0.290 40.381 40.800 -0.215 0.000 0.918 86 D HN 0.249 nan 8.370 nan 0.000 0.503 87 L N -0.234 121.060 121.223 0.119 0.000 2.808 87 L HA 0.122 4.463 4.340 0.001 0.000 0.246 87 L C 0.564 177.493 176.870 0.100 0.000 1.153 87 L CA -0.474 54.468 54.840 0.170 0.000 0.956 87 L CB 0.345 42.573 42.059 0.282 0.000 1.270 87 L HN -0.237 nan 8.230 nan 0.000 0.528 88 K N 1.300 121.734 120.400 0.058 0.000 2.453 88 K HA 0.183 4.503 4.320 0.001 0.000 0.280 88 K C 1.180 177.797 176.600 0.028 0.000 1.045 88 K CA 1.202 57.510 56.287 0.034 0.000 1.059 88 K CB 0.138 32.641 32.500 0.006 0.000 0.901 88 K HN 0.232 nan 8.250 nan 0.000 0.475 89 G N 4.496 113.313 108.800 0.028 0.000 2.234 89 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 89 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 89 G C 0.717 175.637 174.900 0.033 0.000 0.987 89 G CA 0.484 45.595 45.100 0.019 0.000 0.625 89 G HN 0.654 nan 8.290 nan 0.000 0.532 90 R N -0.447 120.083 120.500 0.051 0.000 2.432 90 R HA 0.444 4.784 4.340 0.001 0.000 0.260 90 R C -0.103 176.242 176.300 0.075 0.000 0.935 90 R CA 0.313 56.451 56.100 0.062 0.000 1.080 90 R CB 1.301 31.631 30.300 0.051 0.000 1.155 90 R HN 0.309 nan 8.270 nan 0.000 0.531 91 V N 2.986 122.944 119.914 0.072 0.000 2.588 91 V HA 0.327 4.448 4.120 0.001 0.000 0.304 91 V C -0.490 175.630 176.094 0.044 0.000 1.042 91 V CA -0.910 61.380 62.300 -0.017 0.000 0.877 91 V CB 1.762 33.533 31.823 -0.087 0.000 0.996 91 V HN 0.318 nan 8.190 nan 0.000 0.425 92 H N 2.470 121.435 119.070 -0.176 0.000 3.046 92 H HA 0.558 5.114 4.556 0.001 0.000 0.361 92 H C -1.687 173.548 175.328 -0.155 0.000 1.235 92 H CA -1.021 54.946 56.048 -0.136 0.000 1.146 92 H CB 1.195 30.944 29.762 -0.022 0.000 1.859 92 H HN 0.334 nan 8.280 nan 0.000 0.548 93 F N 1.206 121.194 119.950 0.064 0.000 2.410 93 F HA 0.153 4.680 4.527 0.001 0.000 0.334 93 F C 1.999 177.832 175.800 0.055 0.000 1.134 93 F CA 0.734 58.754 58.000 0.035 0.000 1.227 93 F CB 1.405 40.467 39.000 0.102 0.000 1.194 93 F HN 0.744 nan 8.300 nan 0.000 0.571 94 T N -2.597 112.118 114.554 0.268 0.000 2.988 94 T HA 0.017 4.368 4.350 0.001 0.000 0.240 94 T C 1.021 175.822 174.700 0.169 0.000 1.014 94 T CA 0.302 62.518 62.100 0.193 0.000 1.155 94 T CB -0.351 68.632 68.868 0.191 0.000 0.872 94 T HN 0.434 nan 8.240 nan 0.000 0.440 95 S N 2.693 118.486 115.700 0.155 0.000 2.549 95 S HA 0.119 4.590 4.470 0.001 0.000 0.283 95 S C 1.281 175.914 174.600 0.056 0.000 1.320 95 S CA -0.406 57.842 58.200 0.079 0.000 1.058 95 S CB 0.308 63.533 63.200 0.042 0.000 0.882 95 S HN 0.552 nan 8.310 nan 0.000 0.498 96 N N 3.209 121.932 118.700 0.038 0.000 2.457 96 N HA -0.013 4.728 4.740 0.001 0.000 0.180 96 N C 0.023 175.534 175.510 0.001 0.000 1.050 96 N CA 0.626 53.694 53.050 0.029 0.000 0.906 96 N CB -0.143 38.360 38.487 0.027 0.000 0.968 96 N HN 0.541 nan 8.380 nan 0.000 0.445 97 D N -0.229 120.160 120.400 -0.020 0.000 3.008 97 D HA 0.149 4.789 4.640 0.001 0.000 0.312 97 D C 1.070 177.320 176.300 -0.083 0.000 1.361 97 D CA -0.296 53.679 54.000 -0.041 0.000 0.858 97 D CB -0.155 40.624 40.800 -0.035 0.000 1.098 97 D HN 0.172 nan 8.370 nan 0.000 0.482 98 L N 1.009 122.154 121.223 -0.129 0.000 2.043 98 L HA -0.204 4.137 4.340 0.001 0.000 0.212 98 L C 2.245 179.002 176.870 -0.189 0.000 1.075 98 L CA 1.453 56.161 54.840 -0.219 0.000 0.752 98 L CB -0.153 41.624 42.059 -0.471 0.000 0.891 98 L HN 0.138 nan 8.230 nan 0.000 0.432 99 K N -1.306 118.982 120.400 -0.187 0.000 2.360 99 K HA -0.149 4.171 4.320 0.001 0.000 0.201 99 K C 1.740 178.344 176.600 0.006 0.000 1.046 99 K CA 1.550 57.823 56.287 -0.024 0.000 0.945 99 K CB -0.375 32.156 32.500 0.052 0.000 0.750 99 K HN 0.214 nan 8.250 nan 0.000 0.464 100 S N -0.065 115.584 115.700 -0.085 0.000 2.603 100 S HA 0.170 4.640 4.470 0.001 0.000 0.220 100 S C 0.927 175.334 174.600 -0.321 0.000 0.967 100 S CA 0.588 58.707 58.200 -0.135 0.000 0.920 100 S CB -0.104 63.036 63.200 -0.099 0.000 0.773 100 S HN 0.753 nan 8.310 nan 0.000 0.529 101 G N 0.939 109.380 108.800 -0.598 0.000 2.198 101 G HA2 -0.120 3.841 3.960 0.001 0.000 0.156 101 G HA3 -0.120 3.841 3.960 0.001 0.000 0.156 101 G C -0.440 173.815 174.900 -1.075 0.000 1.012 101 G CA -0.083 44.145 45.100 -1.454 0.000 0.692 101 G HN 0.470 nan 8.290 nan 0.000 0.492 102 D N 0.775 120.947 120.400 -0.379 0.000 2.438 102 D HA 0.671 5.311 4.640 0.001 0.000 0.257 102 D C 1.025 177.414 176.300 0.149 0.000 1.148 102 D CA 0.215 54.185 54.000 -0.050 0.000 0.902 102 D CB 0.736 41.524 40.800 -0.019 0.000 1.062 102 D HN 0.346 nan 8.370 nan 0.000 0.518 103 A N 2.427 125.451 122.820 0.341 0.000 2.278 103 A HA 0.184 4.505 4.320 0.001 0.000 0.212 103 A C 0.892 178.841 177.584 0.609 0.000 1.213 103 A CA -0.215 52.043 52.037 0.368 0.000 0.840 103 A CB -0.094 19.078 19.000 0.287 0.000 0.866 103 A HN 0.407 nan 8.150 nan 0.000 0.489 104 S N 0.458 116.417 115.700 0.432 0.000 2.568 104 S HA 0.413 4.883 4.470 0.001 0.000 0.282 104 S C 0.259 175.038 174.600 0.299 0.000 1.338 104 S CA 0.202 58.612 58.200 0.351 0.000 1.045 104 S CB 0.339 63.613 63.200 0.124 0.000 0.873 104 S HN 0.575 nan 8.310 nan 0.000 0.516 105 I N -0.432 120.085 120.570 -0.089 0.000 2.957 105 I HA 0.654 4.825 4.170 0.001 0.000 0.310 105 I C -0.651 175.242 176.117 -0.373 0.000 1.063 105 I CA -1.156 59.912 61.300 -0.387 0.000 1.033 105 I CB 1.712 39.154 38.000 -0.929 0.000 1.230 105 I HN 0.261 nan 8.210 nan 0.000 0.447 106 N N 1.988 120.399 118.700 -0.483 0.000 2.430 106 N HA 0.577 5.318 4.740 0.001 0.000 0.298 106 N C -1.204 174.090 175.510 -0.361 0.000 1.130 106 N CA -0.470 52.350 53.050 -0.383 0.000 0.894 106 N CB 2.557 40.761 38.487 -0.473 0.000 1.209 106 N HN 0.469 nan 8.380 nan 0.000 0.503 107 V N 1.517 121.292 119.914 -0.233 0.000 2.340 107 V HA 0.213 4.334 4.120 0.001 0.000 0.277 107 V C 0.296 176.355 176.094 -0.060 0.000 1.017 107 V CA -0.798 61.407 62.300 -0.160 0.000 0.820 107 V CB 0.821 32.506 31.823 -0.230 0.000 1.028 107 V HN 0.802 nan 8.190 nan 0.000 0.436 108 T N 1.069 115.629 114.554 0.009 0.000 2.899 108 T HA 0.313 4.663 4.350 0.001 0.000 0.295 108 T C 0.635 175.347 174.700 0.021 0.000 1.033 108 T CA -0.129 61.993 62.100 0.036 0.000 1.084 108 T CB 0.483 69.394 68.868 0.073 0.000 0.979 108 T HN 0.782 nan 8.240 nan 0.000 0.532 109 N N 0.499 119.209 118.700 0.017 0.000 2.688 109 N HA -0.154 4.587 4.740 0.001 0.000 0.258 109 N C -0.614 174.906 175.510 0.017 0.000 1.016 109 N CA 0.207 53.266 53.050 0.015 0.000 0.747 109 N CB -1.766 36.731 38.487 0.016 0.000 0.895 109 N HN 0.739 nan 8.380 nan 0.000 0.543 110 L N 0.475 121.705 121.223 0.012 0.000 2.525 110 L HA 0.010 4.351 4.340 0.001 0.000 0.278 110 L C 1.189 178.076 176.870 0.028 0.000 1.218 110 L CA 0.313 55.164 54.840 0.017 0.000 0.878 110 L CB 0.355 42.417 42.059 0.004 0.000 1.127 110 L HN 0.350 nan 8.230 nan 0.000 0.492 111 Q N 2.612 122.438 119.800 0.044 0.000 2.252 111 Q HA 0.330 4.671 4.340 0.001 0.000 0.256 111 Q C 0.866 176.897 176.000 0.051 0.000 1.020 111 Q CA -0.734 55.096 55.803 0.044 0.000 0.913 111 Q CB 1.453 30.220 28.738 0.048 0.000 1.286 111 Q HN 0.570 nan 8.270 nan 0.000 0.480 112 L N 0.534 121.784 121.223 0.044 0.000 2.217 112 L HA -0.138 4.203 4.340 0.001 0.000 0.211 112 L C 1.968 178.874 176.870 0.059 0.000 1.107 112 L CA 1.345 56.213 54.840 0.046 0.000 0.783 112 L CB -0.242 41.838 42.059 0.035 0.000 0.919 112 L HN 0.624 nan 8.230 nan 0.000 0.442 113 S N -1.961 113.777 115.700 0.063 0.000 2.607 113 S HA -0.071 4.400 4.470 0.001 0.000 0.224 113 S C 1.021 175.688 174.600 0.112 0.000 0.969 113 S CA 0.448 58.693 58.200 0.075 0.000 0.927 113 S CB -0.288 62.950 63.200 0.063 0.000 0.772 113 S HN 0.341 nan 8.310 nan 0.000 0.533 114 D N 1.268 121.746 120.400 0.129 0.000 2.339 114 D HA 0.282 4.922 4.640 0.001 0.000 0.217 114 D C 0.424 176.865 176.300 0.234 0.000 1.050 114 D CA -0.066 54.054 54.000 0.200 0.000 0.856 114 D CB -0.062 40.856 40.800 0.197 0.000 0.922 114 D HN 0.480 nan 8.370 nan 0.000 0.518 115 I N 0.877 121.541 120.570 0.156 0.000 2.648 115 I HA 0.305 4.476 4.170 0.001 0.000 0.284 115 I C 1.258 177.457 176.117 0.137 0.000 1.153 115 I CA 0.486 61.877 61.300 0.153 0.000 1.426 115 I CB 0.732 38.789 38.000 0.096 0.000 1.381 115 I HN 0.010 nan 8.210 nan 0.000 0.571 116 G N 3.825 112.729 108.800 0.173 0.000 2.343 116 G HA2 0.130 4.091 3.960 0.001 0.000 0.289 116 G HA3 0.130 4.091 3.960 0.001 0.000 0.289 116 G C -1.222 173.788 174.900 0.184 0.000 1.295 116 G CA -0.778 44.377 45.100 0.091 0.000 0.869 116 G HN 0.416 nan 8.290 nan 0.000 0.522 117 T N 0.834 115.449 114.554 0.101 0.000 2.799 117 T HA 0.606 4.957 4.350 0.001 0.000 0.286 117 T C -1.091 173.614 174.700 0.009 0.000 0.973 117 T CA 0.252 62.450 62.100 0.164 0.000 1.035 117 T CB 0.672 69.652 68.868 0.188 0.000 0.932 117 T HN 0.343 nan 8.240 nan 0.000 0.469 118 Y N 2.012 122.332 120.300 0.034 0.000 2.377 118 Y HA 0.490 5.041 4.550 0.002 0.000 0.339 118 Y C 0.435 176.415 175.900 0.133 0.000 1.011 118 Y CA -0.907 57.260 58.100 0.112 0.000 1.093 118 Y CB 1.786 40.337 38.460 0.151 0.000 1.201 118 Y HN 0.489 nan 8.280 nan 0.000 0.455 119 Q N 2.949 122.893 119.800 0.240 0.000 2.292 119 Q HA 0.461 4.802 4.340 0.001 0.000 0.270 119 Q C -1.761 174.090 176.000 -0.248 0.000 1.024 119 Q CA -0.654 55.141 55.803 -0.015 0.000 0.768 119 Q CB 1.555 30.261 28.738 -0.052 0.000 1.250 119 Q HN 0.849 nan 8.270 nan 0.000 0.447 120 c N 5.663 123.878 118.600 -0.642 0.000 2.203 120 c HA 0.476 5.047 4.570 0.001 0.000 0.325 120 c C -0.465 173.288 174.090 -0.561 0.000 1.156 120 c CA -0.455 55.213 56.329 -1.102 0.000 1.597 120 c CB -0.506 41.027 42.510 -1.630 0.000 2.148 120 c HN 0.784 nan 8.230 nan 0.000 0.472 121 K N 4.712 124.871 120.400 -0.401 0.000 2.248 121 K HA 0.501 4.821 4.320 0.001 0.000 0.281 121 K C -0.849 175.583 176.600 -0.280 0.000 1.054 121 K CA -0.216 55.910 56.287 -0.268 0.000 0.903 121 K CB 1.323 33.717 32.500 -0.176 0.000 1.077 121 K HN 0.584 nan 8.250 nan 0.000 0.474 122 V N 5.114 124.853 119.914 -0.292 0.000 2.357 122 V HA 0.283 4.404 4.120 0.001 0.000 0.284 122 V C -0.434 175.502 176.094 -0.262 0.000 1.018 122 V CA -0.802 61.278 62.300 -0.367 0.000 0.841 122 V CB 1.264 32.741 31.823 -0.577 0.000 0.991 122 V HN 0.658 nan 8.190 nan 0.000 0.437 123 K N 3.822 124.099 120.400 -0.204 0.000 2.270 123 K HA 0.660 4.981 4.320 0.001 0.000 0.255 123 K C -0.547 175.985 176.600 -0.113 0.000 0.936 123 K CA -0.796 55.412 56.287 -0.132 0.000 0.809 123 K CB 2.318 34.766 32.500 -0.088 0.000 1.131 123 K HN 0.463 nan 8.250 nan 0.000 0.427 124 K N 2.253 122.607 120.400 -0.076 0.000 2.865 124 K HA 0.236 4.557 4.320 0.001 0.000 0.215 124 K C -1.122 175.467 176.600 -0.017 0.000 1.120 124 K CA -0.326 55.941 56.287 -0.034 0.000 1.037 124 K CB 1.215 33.707 32.500 -0.014 0.000 1.233 124 K HN 0.871 nan 8.250 nan 0.000 0.577 125 A N 3.393 126.203 122.820 -0.018 0.000 2.600 125 A HA 0.023 4.343 4.320 0.001 0.000 0.244 125 A C -1.637 175.943 177.584 -0.006 0.000 1.016 125 A CA -0.314 51.715 52.037 -0.014 0.000 0.778 125 A CB -0.128 18.864 19.000 -0.012 0.000 0.920 125 A HN 0.506 nan 8.150 nan 0.000 0.513 126 P HA 0.109 nan 4.420 nan 0.000 0.257 126 P C 0.713 178.003 177.300 -0.017 0.000 1.325 126 P CA 0.645 63.738 63.100 -0.012 0.000 0.850 126 P CB -0.150 31.545 31.700 -0.009 0.000 1.324 127 G N 0.228 109.018 108.800 -0.017 0.000 2.442 127 G HA2 0.444 4.405 3.960 0.001 0.000 0.249 127 G HA3 0.444 4.405 3.960 0.001 0.000 0.249 127 G C -0.697 174.175 174.900 -0.046 0.000 1.263 127 G CA 0.027 45.113 45.100 -0.023 0.000 0.846 127 G HN 0.048 nan 8.290 nan 0.000 0.555 128 V N -0.108 119.776 119.914 -0.050 0.000 3.048 128 V HA 0.873 4.993 4.120 0.001 0.000 0.303 128 V C -0.121 175.930 176.094 -0.071 0.000 1.214 128 V CA -0.541 61.717 62.300 -0.071 0.000 0.984 128 V CB 1.201 32.989 31.823 -0.060 0.000 1.054 128 V HN 1.670 nan 8.190 nan 0.000 0.430 129 A N 3.087 125.848 122.820 -0.098 0.000 2.582 129 A HA 0.893 5.214 4.320 0.001 0.000 0.297 129 A C -1.429 176.080 177.584 -0.125 0.000 1.059 129 A CA -0.663 51.321 52.037 -0.089 0.000 0.705 129 A CB 1.764 20.725 19.000 -0.065 0.000 1.279 129 A HN 1.307 nan 8.150 nan 0.000 0.404 130 N N 0.911 119.544 118.700 -0.112 0.000 2.240 130 N HA 0.679 5.420 4.740 0.001 0.000 0.302 130 N C -0.899 174.535 175.510 -0.128 0.000 1.106 130 N CA -0.860 52.103 53.050 -0.145 0.000 0.778 130 N CB 1.966 40.372 38.487 -0.136 0.000 1.431 130 N HN 0.697 nan 8.380 nan 0.000 0.479 131 K N 0.663 120.961 120.400 -0.170 0.000 2.316 131 K HA 0.408 4.729 4.320 0.001 0.000 0.251 131 K C -1.194 175.321 176.600 -0.141 0.000 0.934 131 K CA -0.757 55.449 56.287 -0.135 0.000 0.802 131 K CB 1.184 33.609 32.500 -0.124 0.000 1.171 131 K HN 0.521 nan 8.250 nan 0.000 0.426 132 K N 4.356 124.685 120.400 -0.118 0.000 2.235 132 K HA 0.420 4.740 4.320 0.001 0.000 0.266 132 K C -0.715 175.745 176.600 -0.234 0.000 0.980 132 K CA -0.579 55.615 56.287 -0.154 0.000 0.849 132 K CB 1.389 33.786 32.500 -0.171 0.000 1.098 132 K HN 0.504 nan 8.250 nan 0.000 0.445 133 I N 4.007 124.492 120.570 -0.141 0.000 2.382 133 I HA 0.163 4.334 4.170 0.001 0.000 0.286 133 I C -0.256 175.791 176.117 -0.115 0.000 1.002 133 I CA -0.882 60.346 61.300 -0.121 0.000 1.135 133 I CB 1.021 39.053 38.000 0.052 0.000 1.288 133 I HN 0.449 nan 8.210 nan 0.000 0.448 134 H N 6.545 125.678 119.070 0.106 0.000 2.782 134 H HA 0.274 4.830 4.556 0.001 0.000 0.285 134 H C -0.452 174.932 175.328 0.093 0.000 1.093 134 H CA -0.625 55.488 56.048 0.108 0.000 1.410 134 H CB 1.370 31.171 29.762 0.066 0.000 1.439 134 H HN 0.309 nan 8.280 nan 0.000 0.469 135 L N 4.354 125.717 121.223 0.234 0.000 2.357 135 L HA 0.374 4.715 4.340 0.001 0.000 0.273 135 L C -0.535 176.413 176.870 0.130 0.000 1.080 135 L CA -0.416 54.501 54.840 0.127 0.000 0.803 135 L CB 1.385 43.487 42.059 0.072 0.000 1.174 135 L HN 0.315 nan 8.230 nan 0.000 0.443 136 V N 4.571 124.531 119.914 0.077 0.000 2.808 136 V HA 0.601 4.722 4.120 0.001 0.000 0.308 136 V C -0.929 175.191 176.094 0.043 0.000 1.099 136 V CA -0.709 61.630 62.300 0.064 0.000 0.920 136 V CB 2.230 34.086 31.823 0.055 0.000 1.014 136 V HN 0.515 nan 8.190 nan 0.000 0.425 137 V N 5.453 125.393 119.914 0.043 0.000 2.735 137 V HA 0.700 4.821 4.120 0.001 0.000 0.310 137 V C -0.355 175.756 176.094 0.028 0.000 1.061 137 V CA -0.358 61.961 62.300 0.032 0.000 0.913 137 V CB 1.765 33.611 31.823 0.037 0.000 1.005 137 V HN 0.741 nan 8.190 nan 0.000 0.428 138 L N 3.262 124.498 121.223 0.021 0.000 2.305 138 L HA 0.829 5.169 4.340 0.001 0.000 0.239 138 L C -0.875 176.004 176.870 0.015 0.000 1.146 138 L CA -0.799 54.052 54.840 0.018 0.000 1.038 138 L CB 1.966 44.035 42.059 0.017 0.000 1.591 138 L HN 0.391 nan 8.230 nan 0.000 0.438 139 V N 0.000 119.922 119.914 0.013 0.000 2.409 139 V HA 0.000 4.121 4.120 0.001 0.000 0.244 139 V CA 0.000 62.306 62.300 0.011 0.000 1.235 139 V CB 0.000 31.829 31.823 0.010 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556