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 3ccj_1_O DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 1.470 121.873 120.400 0.005 0.000 2.202 2 K HA 0.468 4.788 4.320 -0.000 0.000 0.264 2 K C 0.862 177.465 176.600 0.006 0.000 1.010 2 K CA -0.339 55.952 56.287 0.007 0.000 0.940 2 K CB 1.388 33.901 32.500 0.022 0.000 0.983 2 K HN 0.737 nan 8.250 nan 0.000 0.475 3 T N -0.037 114.520 114.554 0.005 0.000 2.964 3 T HA -0.023 4.327 4.350 -0.000 0.000 0.249 3 T C 0.383 175.087 174.700 0.006 0.000 1.000 3 T CA -0.011 62.092 62.100 0.004 0.000 0.992 3 T CB 0.048 68.917 68.868 0.000 0.000 1.087 3 T HN 0.461 nan 8.240 nan 0.000 0.489 4 N N 2.375 121.081 118.700 0.010 0.000 2.483 4 N HA 0.124 4.864 4.740 -0.000 0.000 0.264 4 N C -2.087 173.429 175.510 0.010 0.000 1.197 4 N CA -1.435 51.621 53.050 0.011 0.000 0.927 4 N CB 1.721 40.218 38.487 0.017 0.000 1.065 4 N HN 0.113 nan 8.380 nan 0.000 0.461 5 P HA 0.093 nan 4.420 nan 0.000 0.227 5 P C 0.687 177.989 177.300 0.003 0.000 1.161 5 P CA 0.929 64.032 63.100 0.005 0.000 0.788 5 P CB 0.422 32.123 31.700 0.003 0.000 0.822 6 R N -0.843 119.660 120.500 0.004 0.000 2.140 6 R HA 0.116 4.456 4.340 -0.000 0.000 0.213 6 R C 1.992 178.293 176.300 0.002 0.000 1.059 6 R CA 0.569 56.670 56.100 0.002 0.000 1.000 6 R CB -0.990 29.312 30.300 0.004 0.000 0.910 6 R HN 0.172 nan 8.270 nan 0.000 0.455 7 L N 0.515 121.744 121.223 0.010 0.000 2.240 7 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 7 L C 2.244 179.122 176.870 0.014 0.000 1.106 7 L CA 1.517 56.367 54.840 0.016 0.000 0.793 7 L CB -0.246 41.834 42.059 0.035 0.000 0.927 7 L HN -0.005 nan 8.230 nan 0.000 0.446 8 S N -1.117 114.590 115.700 0.012 0.000 2.368 8 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 8 S C 2.020 176.621 174.600 0.002 0.000 1.029 8 S CA 1.577 59.784 58.200 0.010 0.000 0.988 8 S CB -0.378 62.827 63.200 0.008 0.000 0.838 8 S HN 0.663 nan 8.310 nan 0.000 0.462 9 S N 1.972 117.669 115.700 -0.004 0.000 2.338 9 S HA -0.054 4.416 4.470 -0.000 0.000 0.218 9 S C 1.784 176.370 174.600 -0.023 0.000 1.032 9 S CA 1.294 59.487 58.200 -0.012 0.000 0.999 9 S CB -0.829 62.363 63.200 -0.014 0.000 0.905 9 S HN 0.544 nan 8.310 nan 0.000 0.439 10 L N 2.271 123.478 121.223 -0.027 0.000 2.064 10 L HA -0.138 4.202 4.340 -0.000 0.000 0.216 10 L C 1.846 178.691 176.870 -0.043 0.000 1.077 10 L CA 1.682 56.495 54.840 -0.046 0.000 0.766 10 L CB -0.712 41.321 42.059 -0.042 0.000 0.890 10 L HN 0.333 nan 8.230 nan 0.000 0.435 11 I N -0.612 119.947 120.570 -0.018 0.000 2.315 11 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 11 I C 2.562 178.677 176.117 -0.004 0.000 1.117 11 I CA 1.058 62.355 61.300 -0.004 0.000 1.404 11 I CB -0.629 37.378 38.000 0.012 0.000 1.071 11 I HN 0.437 nan 8.210 nan 0.000 0.419 12 A N 0.724 123.539 122.820 -0.009 0.000 1.873 12 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 12 A C 1.930 179.501 177.584 -0.020 0.000 1.186 12 A CA 1.838 53.870 52.037 -0.008 0.000 0.616 12 A CB -0.551 18.444 19.000 -0.008 0.000 0.823 12 A HN 0.311 nan 8.150 nan 0.000 0.442 13 D N 0.269 120.644 120.400 -0.041 0.000 2.104 13 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 13 D C 1.872 178.121 176.300 -0.086 0.000 0.994 13 D CA 1.053 55.011 54.000 -0.069 0.000 0.830 13 D CB -0.511 40.232 40.800 -0.096 0.000 0.959 13 D HN 0.417 nan 8.370 nan 0.000 0.452 14 L N 0.366 121.538 121.223 -0.084 0.000 2.129 14 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 14 L C 2.314 179.209 176.870 0.042 0.000 1.087 14 L CA 1.294 56.102 54.840 -0.053 0.000 0.757 14 L CB -0.138 41.923 42.059 0.003 0.000 0.896 14 L HN 0.038 nan 8.230 nan 0.000 0.434 15 K N -1.029 119.388 120.400 0.028 0.000 1.980 15 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 15 K C 2.286 178.912 176.600 0.042 0.000 1.043 15 K CA 1.429 57.742 56.287 0.044 0.000 0.938 15 K CB -0.418 32.099 32.500 0.028 0.000 0.724 15 K HN 0.031 nan 8.250 nan 0.000 0.438 16 S N 0.552 116.262 115.700 0.017 0.000 2.423 16 S HA -0.228 4.242 4.470 -0.000 0.000 0.238 16 S C 1.888 176.505 174.600 0.028 0.000 1.028 16 S CA 1.409 59.618 58.200 0.015 0.000 1.000 16 S CB -0.228 62.970 63.200 -0.003 0.000 0.797 16 S HN 0.401 nan 8.310 nan 0.000 0.487 17 A N 0.931 123.770 122.820 0.033 0.000 1.855 17 A HA 0.384 4.704 4.320 -0.000 0.000 0.213 17 A C 2.447 180.126 177.584 0.160 0.000 1.195 17 A CA 1.442 53.524 52.037 0.076 0.000 0.610 17 A CB -1.342 17.665 19.000 0.011 0.000 0.837 17 A HN 0.723 nan 8.150 nan 0.000 0.444 18 A N -0.254 122.681 122.820 0.191 0.000 2.019 18 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 18 A C 2.201 179.839 177.584 0.089 0.000 1.164 18 A CA 1.474 53.609 52.037 0.165 0.000 0.644 18 A CB -0.363 18.732 19.000 0.158 0.000 0.805 18 A HN 0.560 nan 8.150 nan 0.000 0.449 19 R N -1.038 119.504 120.500 0.070 0.000 2.140 19 R HA 0.100 4.440 4.340 -0.000 0.000 0.213 19 R C 2.143 178.467 176.300 0.040 0.000 1.059 19 R CA 1.193 57.321 56.100 0.045 0.000 1.000 19 R CB -0.078 30.243 30.300 0.035 0.000 0.910 19 R HN 0.449 nan 8.270 nan 0.000 0.455 20 S N -0.005 115.723 115.700 0.046 0.000 2.398 20 S HA 0.112 4.582 4.470 -0.000 0.000 0.220 20 S C 1.040 175.667 174.600 0.045 0.000 1.046 20 S CA 0.221 58.444 58.200 0.038 0.000 0.953 20 S CB 0.307 63.526 63.200 0.032 0.000 0.856 20 S HN 0.095 nan 8.310 nan 0.000 0.506 21 S N 0.221 115.961 115.700 0.065 0.000 2.552 21 S HA 0.472 4.942 4.470 -0.000 0.000 0.271 21 S C 1.313 175.952 174.600 0.064 0.000 1.168 21 S CA -0.200 58.042 58.200 0.070 0.000 1.026 21 S CB 0.258 63.517 63.200 0.098 0.000 1.120 21 S HN 0.460 nan 8.310 nan 0.000 0.514 22 G N -0.020 108.815 108.800 0.058 0.000 3.262 22 G HA2 0.366 4.326 3.960 -0.000 0.000 0.228 22 G HA3 0.366 4.326 3.960 -0.000 0.000 0.228 22 G C 0.454 175.359 174.900 0.007 0.000 1.197 22 G CA -0.132 44.983 45.100 0.026 0.000 0.819 22 G HN 0.688 nan 8.290 nan 0.000 0.531 23 G N -0.838 107.993 108.800 0.052 0.000 2.380 23 G HA2 0.479 4.439 3.960 -0.000 0.000 0.262 23 G HA3 0.479 4.439 3.960 -0.000 0.000 0.262 23 G C 0.635 175.508 174.900 -0.045 0.000 1.243 23 G CA 0.382 45.472 45.100 -0.016 0.000 0.865 23 G HN 0.346 nan 8.290 nan 0.000 0.513 24 A N 1.701 124.430 122.820 -0.153 0.000 2.226 24 A HA 0.280 4.600 4.320 -0.000 0.000 0.207 24 A C 2.202 179.701 177.584 -0.142 0.000 1.293 24 A CA 1.089 53.063 52.037 -0.105 0.000 0.968 24 A CB -0.053 18.887 19.000 -0.100 0.000 1.044 24 A HN 1.107 nan 8.150 nan 0.000 0.493 25 V N -3.186 116.543 119.914 -0.309 0.000 2.323 25 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 25 V C 2.174 178.184 176.094 -0.140 0.000 1.041 25 V CA 1.487 63.586 62.300 -0.335 0.000 1.025 25 V CB -1.787 29.646 31.823 -0.650 0.000 0.656 25 V HN 0.669 nan 8.190 nan 0.000 0.451 26 W N 1.736 123.030 121.300 -0.009 0.000 2.317 26 W HA -0.020 4.640 4.660 -0.000 0.000 0.318 26 W C 2.732 179.244 176.519 -0.012 0.000 1.227 26 W CA 0.783 58.122 57.345 -0.010 0.000 1.269 26 W CB -1.036 28.421 29.460 -0.005 0.000 1.155 26 W HN 0.355 nan 8.180 nan 0.000 0.484 27 G N -0.506 108.420 108.800 0.210 0.000 2.498 27 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 27 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 27 G C 0.832 175.774 174.900 0.070 0.000 1.119 27 G CA 1.508 46.676 45.100 0.114 0.000 0.766 27 G HN 0.292 nan 8.290 nan 0.000 0.552 28 D N -0.526 119.907 120.400 0.054 0.000 2.202 28 D HA -0.041 4.599 4.640 -0.000 0.000 0.214 28 D C 2.589 178.912 176.300 0.038 0.000 0.967 28 D CA 0.426 54.440 54.000 0.023 0.000 0.871 28 D CB 0.077 40.867 40.800 -0.015 0.000 1.020 28 D HN 0.029 nan 8.370 nan 0.000 0.474 29 V N 1.001 120.955 119.914 0.067 0.000 2.568 29 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 29 V C 2.417 178.540 176.094 0.049 0.000 1.072 29 V CA 1.672 64.014 62.300 0.069 0.000 1.084 29 V CB -0.861 31.059 31.823 0.161 0.000 0.676 29 V HN 0.325 nan 8.190 nan 0.000 0.469 30 A N -0.446 122.418 122.820 0.075 0.000 1.968 30 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 30 A C 2.210 179.815 177.584 0.035 0.000 1.169 30 A CA 1.512 53.578 52.037 0.049 0.000 0.638 30 A CB -0.321 18.717 19.000 0.063 0.000 0.812 30 A HN 0.605 nan 8.150 nan 0.000 0.446 31 E N -0.794 119.428 120.200 0.037 0.000 2.047 31 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 31 E C 2.182 178.804 176.600 0.038 0.000 0.987 31 E CA 1.192 57.612 56.400 0.034 0.000 0.799 31 E CB -0.132 29.585 29.700 0.028 0.000 0.752 31 E HN 0.411 nan 8.360 nan 0.000 0.449 32 R N 1.005 121.518 120.500 0.021 0.000 2.285 32 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 32 R C 1.722 178.022 176.300 0.001 0.000 1.068 32 R CA 0.687 56.800 56.100 0.023 0.000 1.004 32 R CB -0.194 30.104 30.300 -0.004 0.000 0.873 32 R HN 0.182 nan 8.270 nan 0.000 0.467 33 L N -0.781 120.421 121.223 -0.035 0.000 2.253 33 L HA 0.103 4.443 4.340 -0.000 0.000 0.205 33 L C 1.798 178.803 176.870 0.224 0.000 1.078 33 L CA 0.770 55.563 54.840 -0.079 0.000 0.805 33 L CB -0.215 41.783 42.059 -0.102 0.000 0.963 33 L HN 0.233 nan 8.230 nan 0.000 0.459 34 E N 0.360 120.633 120.200 0.121 0.000 2.338 34 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 34 E C 0.492 177.158 176.600 0.111 0.000 1.007 34 E CA 0.533 56.996 56.400 0.105 0.000 0.849 34 E CB 0.211 29.947 29.700 0.060 0.000 0.774 34 E HN 0.397 nan 8.360 nan 0.000 0.506 35 K N 1.018 121.503 120.400 0.143 0.000 2.132 35 K HA 0.125 4.445 4.320 -0.000 0.000 0.240 35 K C -2.426 174.196 176.600 0.036 0.000 1.036 35 K CA -1.595 54.748 56.287 0.094 0.000 0.888 35 K CB -0.075 32.488 32.500 0.105 0.000 1.071 35 K HN -0.182 nan 8.250 nan 0.000 0.502 36 P HA 0.032 nan 4.420 nan 0.000 0.269 36 P C -0.142 176.936 177.300 -0.369 0.000 1.215 36 P CA 0.139 63.150 63.100 -0.148 0.000 0.780 36 P CB 0.489 32.140 31.700 -0.083 0.000 0.898 37 R N 1.950 122.165 120.500 -0.474 0.000 2.200 37 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 37 R C 2.142 178.270 176.300 -0.286 0.000 1.127 37 R CA 1.309 57.029 56.100 -0.633 0.000 0.989 37 R CB -0.390 29.716 30.300 -0.323 0.000 0.869 37 R HN 0.554 nan 8.270 nan 0.000 0.459 38 R N 0.578 120.981 120.500 -0.162 0.000 2.148 38 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 38 R C 1.718 178.006 176.300 -0.021 0.000 1.088 38 R CA 1.784 57.844 56.100 -0.066 0.000 0.985 38 R CB -0.478 29.793 30.300 -0.048 0.000 0.880 38 R HN 0.128 nan 8.270 nan 0.000 0.451 39 T N -2.475 112.072 114.554 -0.011 0.000 3.067 39 T HA 0.042 4.391 4.350 -0.000 0.000 0.257 39 T C 0.619 175.414 174.700 0.158 0.000 1.105 39 T CA -0.116 62.023 62.100 0.064 0.000 1.104 39 T CB -0.467 68.446 68.868 0.076 0.000 0.925 39 T HN 0.343 nan 8.240 nan 0.000 0.498 40 H N 1.274 120.340 119.070 -0.007 0.000 2.822 40 H HA 0.438 4.994 4.556 0.000 0.000 0.373 40 H C 0.524 175.843 175.328 -0.016 0.000 1.223 40 H CA -0.427 55.614 56.048 -0.012 0.000 1.436 40 H CB 0.464 30.217 29.762 -0.016 0.000 1.439 40 H HN 0.431 nan 8.280 nan 0.000 0.618 41 A N 2.131 124.990 122.820 0.066 0.000 2.362 41 A HA 0.159 4.479 4.320 -0.000 0.000 0.276 41 A C -0.197 177.387 177.584 0.000 0.000 1.153 41 A CA -0.486 51.559 52.037 0.012 0.000 0.813 41 A CB 0.125 19.108 19.000 -0.029 0.000 1.081 41 A HN 0.762 nan 8.150 nan 0.000 0.507 42 E N 2.090 122.290 120.200 -0.000 0.000 2.255 42 E HA 0.419 4.769 4.350 -0.000 0.000 0.245 42 E C -1.384 175.204 176.600 -0.019 0.000 0.909 42 E CA -0.363 56.031 56.400 -0.010 0.000 0.747 42 E CB 1.749 31.450 29.700 0.001 0.000 1.215 42 E HN 0.358 nan 8.360 nan 0.000 0.424 43 V N 3.502 123.396 119.914 -0.033 0.000 2.417 43 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 43 V C -0.050 176.030 176.094 -0.023 0.000 1.024 43 V CA -0.937 61.344 62.300 -0.032 0.000 0.861 43 V CB 1.604 33.405 31.823 -0.036 0.000 0.985 43 V HN 0.591 nan 8.190 nan 0.000 0.436 44 N N 3.345 122.031 118.700 -0.023 0.000 2.487 44 N HA 0.445 5.185 4.740 -0.000 0.000 0.292 44 N C 1.091 176.593 175.510 -0.013 0.000 1.108 44 N CA -0.571 52.472 53.050 -0.013 0.000 0.956 44 N CB 2.310 40.786 38.487 -0.018 0.000 1.176 44 N HN 0.485 nan 8.380 nan 0.000 0.484 45 L N 0.886 122.113 121.223 0.007 0.000 2.081 45 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 45 L C 2.312 179.173 176.870 -0.015 0.000 1.080 45 L CA 1.599 56.446 54.840 0.012 0.000 0.754 45 L CB -0.738 41.336 42.059 0.024 0.000 0.893 45 L HN 0.684 nan 8.230 nan 0.000 0.433 46 G N -0.383 108.400 108.800 -0.028 0.000 2.517 46 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.222 46 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.222 46 G C 1.808 176.649 174.900 -0.097 0.000 1.109 46 G CA 0.915 45.985 45.100 -0.049 0.000 0.746 46 G HN 0.345 nan 8.290 nan 0.000 0.576 47 R N -0.268 120.161 120.500 -0.118 0.000 2.112 47 R HA 0.196 4.536 4.340 -0.000 0.000 0.216 47 R C 2.498 178.698 176.300 -0.167 0.000 1.080 47 R CA 0.349 56.316 56.100 -0.221 0.000 0.996 47 R CB -0.170 30.015 30.300 -0.192 0.000 0.902 47 R HN 0.406 nan 8.270 nan 0.000 0.449 48 I N 1.021 121.557 120.570 -0.056 0.000 2.179 48 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 48 I C 2.372 178.504 176.117 0.024 0.000 1.088 48 I CA 1.415 62.720 61.300 0.009 0.000 1.357 48 I CB -0.374 37.649 38.000 0.038 0.000 1.051 48 I HN 0.244 nan 8.210 nan 0.000 0.409 49 E N 1.720 121.924 120.200 0.006 0.000 2.021 49 E HA -0.300 4.050 4.350 -0.000 0.000 0.200 49 E C 2.307 178.933 176.600 0.043 0.000 1.015 49 E CA 1.768 58.181 56.400 0.021 0.000 0.824 49 E CB -0.327 29.377 29.700 0.007 0.000 0.762 49 E HN 0.164 nan 8.360 nan 0.000 0.454 50 R N -1.389 119.115 120.500 0.006 0.000 2.170 50 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 50 R C 1.656 178.171 176.300 0.357 0.000 1.145 50 R CA 1.865 58.012 56.100 0.077 0.000 0.984 50 R CB -0.171 30.082 30.300 -0.078 0.000 0.869 50 R HN 0.494 nan 8.270 nan 0.000 0.455 51 Y N -1.778 118.529 120.300 0.012 0.000 2.467 51 Y HA 0.342 4.892 4.550 -0.000 0.000 0.259 51 Y C 0.841 176.749 175.900 0.012 0.000 1.084 51 Y CA -0.586 57.520 58.100 0.010 0.000 1.275 51 Y CB 0.631 39.096 38.460 0.008 0.000 1.208 51 Y HN 0.054 nan 8.280 nan 0.000 0.511 52 A N 1.717 124.641 122.820 0.173 0.000 2.351 52 A HA 0.352 4.672 4.320 -0.000 0.000 0.257 52 A C -0.217 177.413 177.584 0.077 0.000 1.087 52 A CA -0.214 51.887 52.037 0.106 0.000 0.798 52 A CB 0.480 19.532 19.000 0.088 0.000 1.033 52 A HN 0.411 nan 8.150 nan 0.000 0.488 53 Q N 1.074 120.909 119.800 0.058 0.000 2.375 53 Q HA 0.481 4.821 4.340 -0.000 0.000 0.271 53 Q C -0.958 175.065 176.000 0.038 0.000 1.074 53 Q CA -0.626 55.203 55.803 0.043 0.000 0.808 53 Q CB 1.268 30.026 28.738 0.034 0.000 1.327 53 Q HN 0.717 nan 8.270 nan 0.000 0.441 54 E N 1.778 121.995 120.200 0.029 0.000 2.415 54 E HA -0.066 4.284 4.350 -0.000 0.000 0.262 54 E C -0.527 176.083 176.600 0.016 0.000 1.038 54 E CA 0.419 56.832 56.400 0.022 0.000 0.921 54 E CB 0.303 30.012 29.700 0.015 0.000 0.950 54 E HN 0.759 nan 8.360 nan 0.000 0.438 55 D N 0.968 121.374 120.400 0.011 0.000 3.079 55 D HA -0.187 4.453 4.640 -0.000 0.000 0.214 55 D C -0.391 175.913 176.300 0.007 0.000 1.145 55 D CA 1.389 55.386 54.000 -0.004 0.000 0.958 55 D CB -0.596 40.188 40.800 -0.027 0.000 1.117 55 D HN 0.578 nan 8.370 nan 0.000 0.416 56 E N 0.374 120.595 120.200 0.036 0.000 2.241 56 E HA 0.326 4.676 4.350 -0.000 0.000 0.263 56 E C -0.763 175.877 176.600 0.067 0.000 0.882 56 E CA -0.398 56.040 56.400 0.064 0.000 0.769 56 E CB 1.170 30.908 29.700 0.063 0.000 1.185 56 E HN -0.143 nan 8.360 nan 0.000 0.415 57 T N 2.303 116.905 114.554 0.080 0.000 2.919 57 T HA 0.184 4.534 4.350 -0.000 0.000 0.302 57 T C -0.086 174.662 174.700 0.080 0.000 1.031 57 T CA -0.364 61.790 62.100 0.090 0.000 1.127 57 T CB 0.943 69.882 68.868 0.119 0.000 0.952 57 T HN 0.228 nan 8.240 nan 0.000 0.540 58 V N 3.781 123.753 119.914 0.096 0.000 2.370 58 V HA 0.356 4.476 4.120 -0.000 0.000 0.283 58 V C 0.012 176.169 176.094 0.106 0.000 1.023 58 V CA -0.751 61.602 62.300 0.088 0.000 0.857 58 V CB 1.468 33.347 31.823 0.093 0.000 0.985 58 V HN 0.669 nan 8.190 nan 0.000 0.443 59 V N 5.940 125.901 119.914 0.079 0.000 2.370 59 V HA 0.404 4.524 4.120 -0.000 0.000 0.283 59 V C -0.136 175.990 176.094 0.052 0.000 1.023 59 V CA -0.476 61.885 62.300 0.101 0.000 0.857 59 V CB 1.988 33.884 31.823 0.121 0.000 0.985 59 V HN 0.638 nan 8.190 nan 0.000 0.443 60 V N 8.148 128.078 119.914 0.027 0.000 2.328 60 V HA 0.329 4.449 4.120 -0.000 0.000 0.278 60 V C -1.753 174.309 176.094 -0.054 0.000 1.021 60 V CA -1.537 60.746 62.300 -0.028 0.000 0.838 60 V CB 1.844 33.616 31.823 -0.085 0.000 0.999 60 V HN 0.765 nan 8.190 nan 0.000 0.447 61 P HA 0.239 nan 4.420 nan 0.000 0.238 61 P C 0.468 177.656 177.300 -0.188 0.000 1.714 61 P CA 0.697 63.738 63.100 -0.097 0.000 0.908 61 P CB 0.454 32.114 31.700 -0.067 0.000 1.893 62 G N -0.032 108.664 108.800 -0.173 0.000 2.623 62 G HA2 0.162 4.122 3.960 -0.000 0.000 0.085 62 G HA3 0.162 4.122 3.960 -0.000 0.000 0.085 62 G C -1.621 173.184 174.900 -0.159 0.000 1.116 62 G CA -0.444 44.557 45.100 -0.166 0.000 1.200 62 G HN 0.260 nan 8.290 nan 0.000 0.556 63 K N -0.152 120.172 120.400 -0.127 0.000 2.259 63 K HA 0.711 5.031 4.320 -0.000 0.000 0.249 63 K C -1.403 175.083 176.600 -0.190 0.000 0.942 63 K CA -0.592 55.587 56.287 -0.180 0.000 0.816 63 K CB 2.403 34.851 32.500 -0.087 0.000 1.155 63 K HN 0.269 nan 8.250 nan 0.000 0.428 64 V N 5.396 125.142 119.914 -0.280 0.000 2.357 64 V HA 0.343 4.463 4.120 -0.000 0.000 0.284 64 V C -0.223 175.861 176.094 -0.017 0.000 1.018 64 V CA -0.807 61.401 62.300 -0.153 0.000 0.841 64 V CB 1.011 32.724 31.823 -0.184 0.000 0.991 64 V HN 0.674 nan 8.190 nan 0.000 0.437 65 L N 3.293 124.518 121.223 0.002 0.000 2.375 65 L HA 0.617 4.957 4.340 -0.000 0.000 0.268 65 L C 1.353 178.248 176.870 0.041 0.000 1.058 65 L CA -0.437 54.419 54.840 0.026 0.000 0.803 65 L CB 0.991 43.055 42.059 0.009 0.000 1.212 65 L HN 0.711 nan 8.230 nan 0.000 0.451 66 G N 0.125 108.951 108.800 0.043 0.000 3.639 66 G HA2 0.097 4.057 3.960 -0.000 0.000 0.279 66 G HA3 0.097 4.057 3.960 -0.000 0.000 0.279 66 G C 0.178 175.091 174.900 0.021 0.000 1.312 66 G CA -0.010 45.113 45.100 0.038 0.000 1.355 66 G HN 0.407 nan 8.290 nan 0.000 0.595 67 S N -0.082 115.626 115.700 0.012 0.000 2.508 67 S HA 0.713 5.183 4.470 -0.000 0.000 0.284 67 S C 0.635 175.234 174.600 -0.001 0.000 1.192 67 S CA 0.687 58.889 58.200 0.004 0.000 1.070 67 S CB 0.734 63.932 63.200 -0.002 0.000 1.004 67 S HN 1.644 nan 8.310 nan 0.000 0.493 68 G N 1.955 110.753 108.800 -0.002 0.000 2.710 68 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.668 68 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.668 68 G C -1.118 173.781 174.900 -0.000 0.000 1.320 68 G CA -0.442 44.654 45.100 -0.006 0.000 0.860 68 G HN 1.238 nan 8.290 nan 0.000 0.538 69 V N 0.092 120.005 119.914 -0.002 0.000 2.581 69 V HA 0.767 4.887 4.120 -0.000 0.000 0.303 69 V C 0.102 176.199 176.094 0.005 0.000 1.041 69 V CA -0.744 61.558 62.300 0.003 0.000 0.907 69 V CB 1.609 33.433 31.823 0.003 0.000 0.994 69 V HN 1.087 nan 8.190 nan 0.000 0.442 70 L N 3.395 124.624 121.223 0.010 0.000 2.349 70 L HA 0.503 4.843 4.340 -0.000 0.000 0.278 70 L C 0.450 177.328 176.870 0.013 0.000 0.996 70 L CA 0.674 55.523 54.840 0.014 0.000 0.825 70 L CB 1.730 43.802 42.059 0.021 0.000 1.243 70 L HN 0.752 nan 8.230 nan 0.000 0.412 71 Q N 2.393 122.201 119.800 0.014 0.000 2.477 71 Q HA 0.231 4.571 4.340 -0.000 0.000 0.252 71 Q C -0.180 175.829 176.000 0.015 0.000 0.869 71 Q CA -0.088 55.723 55.803 0.013 0.000 0.969 71 Q CB 0.619 29.364 28.738 0.012 0.000 1.144 71 Q HN 0.534 nan 8.270 nan 0.000 0.577 72 K N 2.423 122.835 120.400 0.020 0.000 2.485 72 K HA -0.023 4.297 4.320 -0.000 0.000 0.277 72 K C -0.243 176.369 176.600 0.020 0.000 0.990 72 K CA 0.202 56.502 56.287 0.022 0.000 0.994 72 K CB 0.357 32.875 32.500 0.030 0.000 0.906 72 K HN 0.038 nan 8.250 nan 0.000 0.488 73 D N 3.722 124.132 120.400 0.017 0.000 2.422 73 D HA 0.128 4.768 4.640 -0.000 0.000 0.227 73 D C -0.608 175.704 176.300 0.020 0.000 1.190 73 D CA -0.253 53.756 54.000 0.014 0.000 0.905 73 D CB 0.402 41.208 40.800 0.009 0.000 1.034 73 D HN 0.307 nan 8.370 nan 0.000 0.507 74 V N 1.049 120.979 119.914 0.026 0.000 3.155 74 V HA 0.698 4.818 4.120 -0.000 0.000 0.313 74 V C -0.134 175.984 176.094 0.040 0.000 1.162 74 V CA -0.677 61.645 62.300 0.037 0.000 1.048 74 V CB 1.897 33.749 31.823 0.049 0.000 1.092 74 V HN 0.282 nan 8.190 nan 0.000 0.447 75 T N 1.617 116.203 114.554 0.055 0.000 2.833 75 T HA 0.601 4.951 4.350 -0.000 0.000 0.297 75 T C -0.578 174.185 174.700 0.105 0.000 1.015 75 T CA -0.212 61.926 62.100 0.064 0.000 0.963 75 T CB 0.988 69.893 68.868 0.062 0.000 0.955 75 T HN 0.736 nan 8.240 nan 0.000 0.449 76 V N 3.053 123.049 119.914 0.136 0.000 2.407 76 V HA 0.776 4.896 4.120 -0.000 0.000 0.278 76 V C 0.319 176.618 176.094 0.342 0.000 1.037 76 V CA -0.913 61.523 62.300 0.226 0.000 0.900 76 V CB 1.068 33.070 31.823 0.297 0.000 0.983 76 V HN 0.986 nan 8.190 nan 0.000 0.459 77 A N 4.084 127.075 122.820 0.284 0.000 2.331 77 A HA 0.992 5.312 4.320 -0.000 0.000 0.320 77 A C -0.065 177.617 177.584 0.163 0.000 1.138 77 A CA 0.021 52.241 52.037 0.304 0.000 0.790 77 A CB 1.420 20.567 19.000 0.245 0.000 1.206 77 A HN 1.467 nan 8.150 nan 0.000 0.470 78 A N 1.375 124.228 122.820 0.055 0.000 2.568 78 A HA 0.650 4.970 4.320 -0.000 0.000 0.291 78 A C 0.517 177.994 177.584 -0.180 0.000 1.159 78 A CA 0.079 51.972 52.037 -0.240 0.000 0.679 78 A CB -0.055 18.524 19.000 -0.702 0.000 1.285 78 A HN 1.147 nan 8.150 nan 0.000 0.428 79 V N -0.152 119.644 119.914 -0.197 0.000 2.548 79 V HA 0.114 4.234 4.120 -0.000 0.000 0.249 79 V C 0.649 176.684 176.094 -0.097 0.000 1.055 79 V CA 2.471 64.705 62.300 -0.110 0.000 1.065 79 V CB -0.750 31.012 31.823 -0.102 0.000 0.681 79 V HN 0.930 nan 8.190 nan 0.000 0.462 80 D N -2.521 117.734 120.400 -0.242 0.000 2.683 80 D HA 0.462 5.102 4.640 -0.000 0.000 0.246 80 D C -1.665 174.404 176.300 -0.385 0.000 1.238 80 D CA -0.525 53.391 54.000 -0.141 0.000 0.759 80 D CB 1.422 42.211 40.800 -0.018 0.000 1.349 80 D HN -0.070 nan 8.370 nan 0.000 0.426 81 F N 0.829 120.785 119.950 0.010 0.000 2.551 81 F HA 0.489 5.016 4.527 0.000 0.000 0.316 81 F C 0.662 176.467 175.800 0.008 0.000 1.089 81 F CA -0.929 57.077 58.000 0.009 0.000 0.915 81 F CB 2.055 41.060 39.000 0.008 0.000 1.186 81 F HN 0.257 nan 8.300 nan 0.000 0.456 82 S N 0.343 116.147 115.700 0.173 0.000 2.585 82 S HA 0.328 4.798 4.470 -0.000 0.000 0.273 82 S C 1.278 175.944 174.600 0.110 0.000 1.339 82 S CA -0.207 58.056 58.200 0.104 0.000 1.028 82 S CB 1.208 64.449 63.200 0.068 0.000 0.906 82 S HN 0.962 nan 8.310 nan 0.000 0.528 83 G N 1.264 110.106 108.800 0.070 0.000 2.469 83 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 83 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 83 G C 1.215 176.139 174.900 0.040 0.000 1.136 83 G CA 1.324 46.453 45.100 0.049 0.000 0.759 83 G HN 0.752 nan 8.290 nan 0.000 0.562 84 T N 1.498 116.077 114.554 0.042 0.000 2.737 84 T HA 0.072 4.422 4.350 -0.000 0.000 0.265 84 T C 2.853 177.579 174.700 0.044 0.000 1.038 84 T CA 1.509 63.629 62.100 0.034 0.000 1.144 84 T CB -0.465 68.421 68.868 0.030 0.000 0.866 84 T HN 0.394 nan 8.240 nan 0.000 0.434 85 A N 1.558 124.424 122.820 0.076 0.000 1.849 85 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 85 A C 2.167 179.800 177.584 0.081 0.000 1.202 85 A CA 2.323 54.427 52.037 0.112 0.000 0.629 85 A CB -1.021 18.097 19.000 0.198 0.000 0.834 85 A HN 0.609 nan 8.150 nan 0.000 0.447 86 E N -1.374 118.865 120.200 0.065 0.000 2.086 86 E HA -0.233 4.117 4.350 -0.000 0.000 0.205 86 E C 2.142 178.695 176.600 -0.079 0.000 1.027 86 E CA 2.106 58.447 56.400 -0.098 0.000 0.830 86 E CB -0.279 29.365 29.700 -0.092 0.000 0.751 86 E HN 0.600 nan 8.360 nan 0.000 0.456 87 T N 0.390 114.925 114.554 -0.031 0.000 2.595 87 T HA -0.178 4.172 4.350 -0.000 0.000 0.264 87 T C 1.734 176.423 174.700 -0.019 0.000 1.058 87 T CA 1.674 63.758 62.100 -0.025 0.000 1.166 87 T CB -0.197 68.665 68.868 -0.009 0.000 0.863 87 T HN 0.158 nan 8.240 nan 0.000 0.415 88 K N 0.300 120.698 120.400 -0.002 0.000 2.059 88 K HA -0.128 4.192 4.320 -0.000 0.000 0.212 88 K C 2.231 178.830 176.600 -0.001 0.000 1.050 88 K CA 1.523 57.812 56.287 0.004 0.000 0.927 88 K CB -0.456 32.054 32.500 0.017 0.000 0.714 88 K HN 0.359 nan 8.250 nan 0.000 0.447 89 I N 1.312 121.879 120.570 -0.005 0.000 2.127 89 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 89 I C 1.552 177.650 176.117 -0.032 0.000 1.075 89 I CA 1.373 62.666 61.300 -0.012 0.000 1.334 89 I CB -0.335 37.649 38.000 -0.026 0.000 1.040 89 I HN 0.134 nan 8.210 nan 0.000 0.405 90 D N 0.399 120.764 120.400 -0.057 0.000 2.351 90 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 90 D C 2.135 178.416 176.300 -0.031 0.000 0.968 90 D CA 0.806 54.774 54.000 -0.054 0.000 0.899 90 D CB -0.164 40.594 40.800 -0.070 0.000 0.907 90 D HN 0.470 nan 8.370 nan 0.000 0.514 91 Q N -0.416 119.371 119.800 -0.022 0.000 2.245 91 Q HA -0.014 4.326 4.340 -0.000 0.000 0.201 91 Q C 1.427 177.422 176.000 -0.009 0.000 0.955 91 Q CA 0.826 56.621 55.803 -0.013 0.000 0.870 91 Q CB 0.615 29.348 28.738 -0.008 0.000 0.945 91 Q HN 0.317 nan 8.270 nan 0.000 0.461 92 V N -5.056 114.854 119.914 -0.007 0.000 3.078 92 V HA 0.635 4.755 4.120 -0.000 0.000 0.344 92 V C 0.288 176.382 176.094 -0.000 0.000 1.409 92 V CA 0.163 62.462 62.300 -0.001 0.000 1.146 92 V CB 0.519 32.345 31.823 0.004 0.000 1.126 92 V HN 0.246 nan 8.190 nan 0.000 0.513 93 G N 0.213 109.008 108.800 -0.008 0.000 2.593 93 G HA2 0.449 4.409 3.960 -0.000 0.000 0.103 93 G HA3 0.449 4.409 3.960 -0.000 0.000 0.103 93 G C -1.483 173.404 174.900 -0.022 0.000 1.103 93 G CA 0.240 45.336 45.100 -0.007 0.000 1.109 93 G HN 0.412 nan 8.290 nan 0.000 0.516 94 E N -0.356 119.827 120.200 -0.027 0.000 2.343 94 E HA 0.545 4.895 4.350 -0.000 0.000 0.288 94 E C -0.955 175.593 176.600 -0.086 0.000 0.907 94 E CA -0.640 55.726 56.400 -0.056 0.000 0.792 94 E CB 1.619 31.299 29.700 -0.034 0.000 1.275 94 E HN 0.951 nan 8.360 nan 0.000 0.402 95 A N 3.694 126.391 122.820 -0.205 0.000 2.260 95 A HA 0.604 4.924 4.320 -0.000 0.000 0.308 95 A C -0.676 176.678 177.584 -0.384 0.000 1.254 95 A CA -0.401 51.373 52.037 -0.438 0.000 0.874 95 A CB 0.791 19.249 19.000 -0.903 0.000 1.153 95 A HN 0.293 nan 8.150 nan 0.000 0.527 96 V N 2.500 122.322 119.914 -0.154 0.000 2.680 96 V HA 0.514 4.634 4.120 -0.000 0.000 0.309 96 V C 0.690 176.880 176.094 0.161 0.000 1.052 96 V CA -0.436 61.855 62.300 -0.015 0.000 0.908 96 V CB 1.976 33.822 31.823 0.039 0.000 1.001 96 V HN 1.088 nan 8.190 nan 0.000 0.431 97 S N 3.466 119.240 115.700 0.122 0.000 2.562 97 S HA 0.174 4.644 4.470 -0.000 0.000 0.281 97 S C 0.840 175.497 174.600 0.094 0.000 1.333 97 S CA -0.249 58.052 58.200 0.168 0.000 1.052 97 S CB 0.712 63.961 63.200 0.083 0.000 0.884 97 S HN 0.655 nan 8.310 nan 0.000 0.506 98 L N 2.205 123.471 121.223 0.071 0.000 2.265 98 L HA 0.021 4.361 4.340 -0.000 0.000 0.215 98 L C 2.177 178.957 176.870 -0.150 0.000 1.117 98 L CA 1.738 56.565 54.840 -0.022 0.000 0.782 98 L CB -0.732 41.312 42.059 -0.023 0.000 0.914 98 L HN 0.848 nan 8.230 nan 0.000 0.441 99 E N -1.165 118.976 120.200 -0.097 0.000 2.152 99 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 99 E C 2.128 178.648 176.600 -0.133 0.000 0.983 99 E CA 1.009 57.332 56.400 -0.129 0.000 0.818 99 E CB -0.077 29.580 29.700 -0.071 0.000 0.758 99 E HN 0.594 nan 8.360 nan 0.000 0.467 100 Q N 0.175 119.927 119.800 -0.080 0.000 1.994 100 Q HA -0.025 4.315 4.340 -0.000 0.000 0.198 100 Q C 2.379 178.334 176.000 -0.075 0.000 0.976 100 Q CA 1.103 56.871 55.803 -0.058 0.000 0.828 100 Q CB -0.280 28.448 28.738 -0.018 0.000 0.894 100 Q HN 0.292 nan 8.270 nan 0.000 0.432 101 A N 1.430 124.216 122.820 -0.057 0.000 1.915 101 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 101 A C 2.086 179.590 177.584 -0.133 0.000 1.198 101 A CA 1.761 53.793 52.037 -0.009 0.000 0.647 101 A CB -1.047 18.009 19.000 0.094 0.000 0.825 101 A HN 0.367 nan 8.150 nan 0.000 0.456 102 I N -1.096 119.176 120.570 -0.496 0.000 2.163 102 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 102 I C 2.604 178.568 176.117 -0.255 0.000 1.085 102 I CA 2.025 62.893 61.300 -0.720 0.000 1.347 102 I CB -0.440 37.076 38.000 -0.807 0.000 1.044 102 I HN 0.546 nan 8.210 nan 0.000 0.408 103 E N 1.028 121.125 120.200 -0.172 0.000 2.153 103 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 103 E C 1.706 178.295 176.600 -0.019 0.000 0.988 103 E CA 1.314 57.666 56.400 -0.079 0.000 0.811 103 E CB 0.128 29.788 29.700 -0.066 0.000 0.746 103 E HN 0.440 nan 8.360 nan 0.000 0.466 104 N N 0.348 119.048 118.700 0.001 0.000 2.416 104 N HA -0.068 4.672 4.740 -0.000 0.000 0.177 104 N C 0.157 175.725 175.510 0.097 0.000 1.036 104 N CA 0.566 53.643 53.050 0.045 0.000 0.901 104 N CB 0.301 38.819 38.487 0.051 0.000 0.976 104 N HN 0.036 nan 8.380 nan 0.000 0.444 105 N N -0.040 118.752 118.700 0.154 0.000 2.697 105 N HA 0.159 4.899 4.740 -0.000 0.000 0.253 105 N C -2.378 173.370 175.510 0.397 0.000 1.604 105 N CA -1.389 51.814 53.050 0.255 0.000 0.772 105 N CB 0.935 39.613 38.487 0.318 0.000 1.267 105 N HN -0.098 nan 8.380 nan 0.000 0.510 106 P HA -0.048 nan 4.420 nan 0.000 0.225 106 P C 0.326 177.828 177.300 0.337 0.000 1.148 106 P CA 0.944 64.220 63.100 0.293 0.000 0.779 106 P CB 0.613 32.387 31.700 0.124 0.000 0.780 107 E N -0.248 120.087 120.200 0.225 0.000 2.481 107 E HA 0.194 4.544 4.350 -0.000 0.000 0.195 107 E C 1.249 177.872 176.600 0.038 0.000 1.047 107 E CA 0.438 56.908 56.400 0.116 0.000 0.867 107 E CB -1.067 28.677 29.700 0.072 0.000 0.858 107 E HN 0.196 nan 8.360 nan 0.000 0.513 108 G N 1.740 110.601 108.800 0.102 0.000 2.372 108 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.290 108 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.290 108 G C 0.087 174.831 174.900 -0.261 0.000 0.965 108 G CA 0.612 45.521 45.100 -0.317 0.000 1.263 108 G HN 0.335 nan 8.290 nan 0.000 0.498 109 S N 0.083 115.727 115.700 -0.093 0.000 2.664 109 S HA 0.676 5.146 4.470 -0.000 0.000 0.304 109 S C 0.553 175.131 174.600 -0.036 0.000 1.099 109 S CA -0.223 57.903 58.200 -0.123 0.000 1.003 109 S CB 1.313 64.477 63.200 -0.061 0.000 1.092 109 S HN 0.926 nan 8.310 nan 0.000 0.525 110 H N -1.608 117.430 119.070 -0.053 0.000 2.626 110 H HA -0.124 4.432 4.556 0.000 0.000 0.317 110 H C -0.541 174.766 175.328 -0.036 0.000 1.140 110 H CA 0.907 56.934 56.048 -0.035 0.000 1.134 110 H CB -1.709 28.047 29.762 -0.011 0.000 1.486 110 H HN 0.592 nan 8.280 nan 0.000 0.417 111 V N 0.882 120.779 119.914 -0.029 0.000 2.577 111 V HA 0.526 4.646 4.120 -0.000 0.000 0.303 111 V C 0.084 176.136 176.094 -0.070 0.000 1.042 111 V CA -0.895 61.379 62.300 -0.043 0.000 0.872 111 V CB 2.365 34.119 31.823 -0.115 0.000 0.998 111 V HN 0.380 nan 8.190 nan 0.000 0.423 112 R N 4.502 124.989 120.500 -0.021 0.000 2.549 112 R HA 0.760 5.100 4.340 -0.000 0.000 0.267 112 R C -1.510 174.781 176.300 -0.015 0.000 1.045 112 R CA -0.251 55.838 56.100 -0.018 0.000 1.115 112 R CB 1.893 32.202 30.300 0.015 0.000 1.121 112 R HN 0.516 nan 8.270 nan 0.000 0.543 113 V N 4.784 124.692 119.914 -0.011 0.000 2.407 113 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 113 V C -0.631 175.481 176.094 0.030 0.000 1.018 113 V CA -0.726 61.573 62.300 -0.001 0.000 0.842 113 V CB 1.452 33.261 31.823 -0.024 0.000 0.996 113 V HN 0.569 nan 8.190 nan 0.000 0.426 114 I N 6.048 126.643 120.570 0.041 0.000 2.474 114 I HA 0.705 4.875 4.170 -0.000 0.000 0.294 114 I C 0.084 176.221 176.117 0.033 0.000 1.005 114 I CA -0.423 60.914 61.300 0.062 0.000 1.113 114 I CB 1.999 40.046 38.000 0.077 0.000 1.289 114 I HN 0.834 nan 8.210 nan 0.000 0.436 115 R N 0.000 120.523 120.500 0.039 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.110 56.100 0.017 0.000 0.921 115 R CB 0.000 30.310 30.300 0.016 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535