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 3i55_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 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 K N 1.319 121.724 120.400 0.007 0.000 2.397 2 K HA 0.282 4.602 4.320 -0.000 0.000 0.265 2 K C 0.980 177.583 176.600 0.006 0.000 0.982 2 K CA -0.089 56.204 56.287 0.009 0.000 0.931 2 K CB 0.668 33.183 32.500 0.024 0.000 0.943 2 K HN 0.665 nan 8.250 nan 0.000 0.501 3 T N -0.096 114.461 114.554 0.004 0.000 2.959 3 T HA -0.017 4.333 4.350 -0.000 0.000 0.254 3 T C 0.255 174.958 174.700 0.005 0.000 1.003 3 T CA -0.086 62.016 62.100 0.003 0.000 0.950 3 T CB 0.067 68.934 68.868 -0.000 0.000 1.090 3 T HN 0.421 nan 8.240 nan 0.000 0.503 4 N N 2.245 120.950 118.700 0.008 0.000 2.442 4 N HA 0.181 4.921 4.740 -0.000 0.000 0.265 4 N C -2.088 173.426 175.510 0.007 0.000 1.138 4 N CA -1.679 51.376 53.050 0.008 0.000 0.956 4 N CB 1.866 40.361 38.487 0.012 0.000 1.067 4 N HN 0.060 nan 8.380 nan 0.000 0.474 5 P HA -0.027 nan 4.420 nan 0.000 0.217 5 P C 1.014 178.314 177.300 -0.001 0.000 1.150 5 P CA 1.181 64.282 63.100 0.001 0.000 0.832 5 P CB 0.403 32.103 31.700 0.000 0.000 0.787 6 R N -0.662 119.838 120.500 -0.001 0.000 2.062 6 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 6 R C 2.226 178.522 176.300 -0.007 0.000 1.136 6 R CA 1.142 57.239 56.100 -0.005 0.000 0.948 6 R CB -1.709 28.589 30.300 -0.003 0.000 0.845 6 R HN 0.161 nan 8.270 nan 0.000 0.430 7 L N 1.801 123.025 121.223 0.000 0.000 2.043 7 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 7 L C 2.472 179.344 176.870 0.003 0.000 1.075 7 L CA 2.333 57.175 54.840 0.004 0.000 0.752 7 L CB -0.707 41.366 42.059 0.024 0.000 0.891 7 L HN 0.261 nan 8.230 nan 0.000 0.432 8 S N -1.653 114.050 115.700 0.005 0.000 2.368 8 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 8 S C 1.973 176.570 174.600 -0.004 0.000 1.030 8 S CA 1.350 59.553 58.200 0.004 0.000 0.999 8 S CB -0.902 62.301 63.200 0.005 0.000 0.844 8 S HN 0.582 nan 8.310 nan 0.000 0.459 9 S N 2.832 118.526 115.700 -0.010 0.000 2.363 9 S HA -0.060 4.410 4.470 -0.000 0.000 0.218 9 S C 1.814 176.397 174.600 -0.028 0.000 1.035 9 S CA 1.275 59.465 58.200 -0.017 0.000 1.043 9 S CB -1.060 62.129 63.200 -0.019 0.000 0.986 9 S HN 0.524 nan 8.310 nan 0.000 0.423 10 L N 2.177 123.378 121.223 -0.036 0.000 2.030 10 L HA -0.196 4.144 4.340 -0.000 0.000 0.222 10 L C 1.977 178.814 176.870 -0.054 0.000 1.082 10 L CA 1.722 56.528 54.840 -0.056 0.000 0.785 10 L CB -0.902 41.123 42.059 -0.057 0.000 0.895 10 L HN 0.363 nan 8.230 nan 0.000 0.439 11 I N -0.578 119.973 120.570 -0.031 0.000 2.163 11 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 11 I C 2.608 178.716 176.117 -0.014 0.000 1.085 11 I CA 1.419 62.709 61.300 -0.018 0.000 1.347 11 I CB -0.604 37.395 38.000 -0.001 0.000 1.044 11 I HN 0.481 nan 8.210 nan 0.000 0.408 12 A N 0.411 123.222 122.820 -0.015 0.000 1.908 12 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 12 A C 1.942 179.513 177.584 -0.022 0.000 1.181 12 A CA 2.117 54.147 52.037 -0.011 0.000 0.627 12 A CB -0.603 18.391 19.000 -0.011 0.000 0.818 12 A HN 0.384 nan 8.150 nan 0.000 0.445 13 D N 0.135 120.510 120.400 -0.041 0.000 2.084 13 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 13 D C 1.879 178.132 176.300 -0.078 0.000 0.990 13 D CA 1.017 54.978 54.000 -0.065 0.000 0.826 13 D CB -0.552 40.193 40.800 -0.092 0.000 0.971 13 D HN 0.410 nan 8.370 nan 0.000 0.453 14 L N 0.505 121.676 121.223 -0.086 0.000 2.357 14 L HA -0.226 4.114 4.340 -0.000 0.000 0.220 14 L C 2.203 179.096 176.870 0.039 0.000 1.123 14 L CA 1.158 55.962 54.840 -0.060 0.000 0.782 14 L CB -0.105 41.945 42.059 -0.016 0.000 0.910 14 L HN 0.064 nan 8.230 nan 0.000 0.442 15 K N -1.238 119.175 120.400 0.022 0.000 2.017 15 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 15 K C 2.219 178.844 176.600 0.042 0.000 1.035 15 K CA 1.068 57.381 56.287 0.042 0.000 0.947 15 K CB -0.396 32.119 32.500 0.025 0.000 0.749 15 K HN 0.004 nan 8.250 nan 0.000 0.443 16 S N 1.046 116.757 115.700 0.018 0.000 2.407 16 S HA -0.337 4.133 4.470 -0.000 0.000 0.244 16 S C 2.004 176.627 174.600 0.039 0.000 1.077 16 S CA 1.935 60.145 58.200 0.018 0.000 1.159 16 S CB -0.507 62.693 63.200 -0.001 0.000 1.045 16 S HN 0.416 nan 8.310 nan 0.000 0.438 17 A N 1.925 124.768 122.820 0.039 0.000 1.837 17 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 17 A C 2.588 180.275 177.584 0.171 0.000 1.210 17 A CA 2.772 54.870 52.037 0.101 0.000 0.632 17 A CB -1.808 17.232 19.000 0.066 0.000 0.843 17 A HN 1.172 nan 8.150 nan 0.000 0.448 18 A N -0.675 122.278 122.820 0.223 0.000 1.971 18 A HA -0.296 4.024 4.320 -0.000 0.000 0.222 18 A C 2.247 179.886 177.584 0.091 0.000 1.182 18 A CA 2.265 54.405 52.037 0.170 0.000 0.649 18 A CB -0.531 18.561 19.000 0.153 0.000 0.818 18 A HN 0.651 nan 8.150 nan 0.000 0.458 19 R N -1.094 119.450 120.500 0.073 0.000 2.052 19 R HA 0.033 4.373 4.340 -0.000 0.000 0.224 19 R C 2.648 178.973 176.300 0.042 0.000 1.149 19 R CA 1.262 57.390 56.100 0.046 0.000 0.962 19 R CB -0.480 29.841 30.300 0.035 0.000 0.856 19 R HN 0.485 nan 8.270 nan 0.000 0.433 20 S N 0.888 116.616 115.700 0.045 0.000 2.361 20 S HA -0.061 4.409 4.470 -0.000 0.000 0.214 20 S C 1.112 175.740 174.600 0.046 0.000 1.034 20 S CA 0.995 59.218 58.200 0.039 0.000 1.025 20 S CB -0.160 63.061 63.200 0.035 0.000 0.996 20 S HN 0.209 nan 8.310 nan 0.000 0.422 21 S N 0.485 116.225 115.700 0.067 0.000 2.626 21 S HA 0.366 4.836 4.470 -0.000 0.000 0.257 21 S C 1.485 176.123 174.600 0.063 0.000 1.288 21 S CA -0.081 58.163 58.200 0.073 0.000 0.980 21 S CB 0.339 63.606 63.200 0.113 0.000 0.975 21 S HN 0.557 nan 8.310 nan 0.000 0.577 22 G N 0.008 108.833 108.800 0.043 0.000 2.882 22 G HA2 0.259 4.219 3.960 -0.000 0.000 0.206 22 G HA3 0.259 4.219 3.960 -0.000 0.000 0.206 22 G C 0.663 175.555 174.900 -0.012 0.000 1.155 22 G CA -0.013 45.093 45.100 0.010 0.000 0.800 22 G HN 0.858 nan 8.290 nan 0.000 0.524 23 G N -0.148 108.669 108.800 0.028 0.000 2.150 23 G HA2 0.364 4.324 3.960 -0.000 0.000 0.250 23 G HA3 0.364 4.324 3.960 -0.000 0.000 0.250 23 G C 0.867 175.727 174.900 -0.068 0.000 1.179 23 G CA 0.350 45.422 45.100 -0.046 0.000 0.934 23 G HN 0.480 nan 8.290 nan 0.000 0.453 24 A N 1.960 124.679 122.820 -0.168 0.000 2.324 24 A HA 0.342 4.662 4.320 -0.000 0.000 0.220 24 A C 2.085 179.591 177.584 -0.130 0.000 1.209 24 A CA 1.078 53.048 52.037 -0.112 0.000 0.918 24 A CB 0.281 19.215 19.000 -0.111 0.000 0.959 24 A HN 1.120 nan 8.150 nan 0.000 0.507 25 V N -4.463 115.296 119.914 -0.258 0.000 2.581 25 V HA -0.030 4.090 4.120 -0.000 0.000 0.240 25 V C 2.082 178.163 176.094 -0.022 0.000 1.054 25 V CA 0.746 62.909 62.300 -0.229 0.000 1.076 25 V CB -1.750 29.805 31.823 -0.448 0.000 0.748 25 V HN 0.633 nan 8.190 nan 0.000 0.474 26 W N 1.924 123.216 121.300 -0.015 0.000 2.290 26 W HA -0.151 4.509 4.660 -0.000 0.000 0.311 26 W C 2.561 179.070 176.519 -0.017 0.000 1.238 26 W CA 0.846 58.182 57.345 -0.015 0.000 1.255 26 W CB -0.693 28.761 29.460 -0.010 0.000 1.145 26 W HN 0.408 nan 8.180 nan 0.000 0.506 27 G N -0.832 108.098 108.800 0.216 0.000 2.511 27 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 27 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 27 G C 0.818 175.761 174.900 0.072 0.000 1.133 27 G CA 1.249 46.418 45.100 0.116 0.000 0.792 27 G HN 0.276 nan 8.290 nan 0.000 0.539 28 D N -0.072 120.362 120.400 0.056 0.000 2.085 28 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 28 D C 2.656 178.978 176.300 0.038 0.000 0.981 28 D CA 0.952 54.967 54.000 0.026 0.000 0.834 28 D CB -0.005 40.790 40.800 -0.008 0.000 0.992 28 D HN 0.054 nan 8.370 nan 0.000 0.457 29 V N 1.133 121.087 119.914 0.067 0.000 2.282 29 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 29 V C 2.591 178.701 176.094 0.027 0.000 1.057 29 V CA 1.975 64.309 62.300 0.057 0.000 1.032 29 V CB -1.125 30.777 31.823 0.132 0.000 0.645 29 V HN 0.371 nan 8.190 nan 0.000 0.447 30 A N -0.491 122.361 122.820 0.053 0.000 1.917 30 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 30 A C 2.166 179.764 177.584 0.023 0.000 1.182 30 A CA 2.246 54.301 52.037 0.029 0.000 0.633 30 A CB -0.599 18.427 19.000 0.044 0.000 0.819 30 A HN 0.659 nan 8.150 nan 0.000 0.448 31 E N -1.346 118.872 120.200 0.029 0.000 2.204 31 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 31 E C 2.205 178.826 176.600 0.034 0.000 0.990 31 E CA 1.158 57.576 56.400 0.030 0.000 0.821 31 E CB -0.045 29.671 29.700 0.025 0.000 0.750 31 E HN 0.527 nan 8.360 nan 0.000 0.477 32 R N 1.018 121.528 120.500 0.017 0.000 2.100 32 R HA 0.006 4.346 4.340 -0.000 0.000 0.220 32 R C 1.866 178.172 176.300 0.010 0.000 1.091 32 R CA 0.994 57.106 56.100 0.020 0.000 0.986 32 R CB -0.481 29.810 30.300 -0.016 0.000 0.888 32 R HN 0.136 nan 8.270 nan 0.000 0.444 33 L N 0.389 121.556 121.223 -0.093 0.000 2.156 33 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 33 L C 2.077 179.069 176.870 0.203 0.000 1.095 33 L CA 1.325 56.063 54.840 -0.170 0.000 0.770 33 L CB -0.451 41.506 42.059 -0.169 0.000 0.914 33 L HN 0.307 nan 8.230 nan 0.000 0.439 34 E N 0.287 120.552 120.200 0.109 0.000 2.401 34 E HA -0.103 4.247 4.350 -0.000 0.000 0.199 34 E C 0.467 177.136 176.600 0.115 0.000 1.023 34 E CA 0.626 57.084 56.400 0.098 0.000 0.859 34 E CB 0.242 29.975 29.700 0.055 0.000 0.780 34 E HN 0.404 nan 8.360 nan 0.000 0.523 35 K N 0.659 121.166 120.400 0.178 0.000 2.090 35 K HA 0.256 4.576 4.320 -0.000 0.000 0.249 35 K C -2.553 174.061 176.600 0.024 0.000 0.995 35 K CA -2.186 54.169 56.287 0.113 0.000 0.914 35 K CB 0.708 33.277 32.500 0.114 0.000 1.057 35 K HN -0.235 nan 8.250 nan 0.000 0.462 36 P HA -0.096 nan 4.420 nan 0.000 0.266 36 P C -0.087 176.938 177.300 -0.458 0.000 1.180 36 P CA 0.564 63.555 63.100 -0.183 0.000 0.765 36 P CB 0.430 32.073 31.700 -0.096 0.000 0.806 37 R N 2.510 122.721 120.500 -0.482 0.000 2.152 37 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 37 R C 2.214 178.346 176.300 -0.280 0.000 1.117 37 R CA 1.379 57.128 56.100 -0.585 0.000 0.981 37 R CB -0.360 29.777 30.300 -0.271 0.000 0.870 37 R HN 0.559 nan 8.270 nan 0.000 0.451 38 R N 0.554 120.955 120.500 -0.165 0.000 2.237 38 R HA -0.045 4.295 4.340 -0.000 0.000 0.219 38 R C 1.582 177.862 176.300 -0.034 0.000 1.080 38 R CA 1.745 57.802 56.100 -0.072 0.000 0.995 38 R CB -0.451 29.818 30.300 -0.051 0.000 0.875 38 R HN 0.157 nan 8.270 nan 0.000 0.462 39 T N -2.872 111.658 114.554 -0.040 0.000 3.057 39 T HA 0.053 4.403 4.350 -0.000 0.000 0.254 39 T C 0.633 175.417 174.700 0.139 0.000 1.094 39 T CA -0.194 61.931 62.100 0.041 0.000 1.088 39 T CB -0.382 68.518 68.868 0.053 0.000 0.934 39 T HN 0.334 nan 8.240 nan 0.000 0.497 40 H N 1.350 120.418 119.070 -0.003 0.000 2.836 40 H HA 0.473 5.029 4.556 -0.000 0.000 0.368 40 H C 0.563 175.887 175.328 -0.007 0.000 1.164 40 H CA -0.488 55.557 56.048 -0.006 0.000 1.425 40 H CB 0.518 30.273 29.762 -0.012 0.000 1.414 40 H HN 0.453 nan 8.280 nan 0.000 0.614 41 A N 2.069 124.947 122.820 0.097 0.000 2.354 41 A HA 0.193 4.513 4.320 -0.000 0.000 0.269 41 A C -0.215 177.387 177.584 0.030 0.000 1.109 41 A CA -0.464 51.600 52.037 0.045 0.000 0.800 41 A CB 0.254 19.263 19.000 0.015 0.000 1.045 41 A HN 0.806 nan 8.150 nan 0.000 0.489 42 E N 1.246 121.462 120.200 0.026 0.000 2.402 42 E HA 0.429 4.779 4.350 -0.000 0.000 0.244 42 E C -1.066 175.544 176.600 0.017 0.000 0.945 42 E CA -0.468 55.942 56.400 0.017 0.000 0.774 42 E CB 1.659 31.372 29.700 0.021 0.000 1.296 42 E HN 0.574 nan 8.360 nan 0.000 0.414 43 V N 0.424 120.345 119.914 0.013 0.000 2.604 43 V HA 0.558 4.678 4.120 -0.000 0.000 0.305 43 V C -0.055 176.053 176.094 0.024 0.000 1.043 43 V CA -1.032 61.281 62.300 0.020 0.000 0.888 43 V CB 1.773 33.612 31.823 0.027 0.000 0.995 43 V HN 0.396 nan 8.190 nan 0.000 0.429 44 N N 2.254 120.966 118.700 0.020 0.000 2.447 44 N HA 0.522 5.262 4.740 -0.000 0.000 0.271 44 N C 1.099 176.621 175.510 0.021 0.000 1.226 44 N CA -0.641 52.422 53.050 0.022 0.000 0.980 44 N CB 1.813 40.307 38.487 0.011 0.000 1.206 44 N HN 0.707 nan 8.380 nan 0.000 0.558 45 L N 0.406 121.643 121.223 0.022 0.000 2.141 45 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 45 L C 2.375 179.238 176.870 -0.012 0.000 1.094 45 L CA 1.185 56.036 54.840 0.017 0.000 0.763 45 L CB -0.849 41.222 42.059 0.019 0.000 0.908 45 L HN 0.670 nan 8.230 nan 0.000 0.437 46 G N 0.167 108.953 108.800 -0.023 0.000 2.505 46 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 46 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 46 G C 1.749 176.589 174.900 -0.100 0.000 1.145 46 G CA 0.785 45.854 45.100 -0.052 0.000 0.761 46 G HN 0.302 nan 8.290 nan 0.000 0.571 47 R N -0.059 120.385 120.500 -0.092 0.000 2.323 47 R HA 0.223 4.563 4.340 -0.000 0.000 0.198 47 R C 1.993 178.211 176.300 -0.138 0.000 0.988 47 R CA 0.203 56.208 56.100 -0.158 0.000 1.041 47 R CB -0.135 30.127 30.300 -0.063 0.000 0.926 47 R HN 0.472 nan 8.270 nan 0.000 0.476 48 I N -0.602 119.931 120.570 -0.062 0.000 2.685 48 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 48 I C 1.951 178.053 176.117 -0.025 0.000 1.102 48 I CA 0.364 61.660 61.300 -0.006 0.000 1.442 48 I CB -0.186 37.834 38.000 0.033 0.000 1.194 48 I HN 0.066 nan 8.210 nan 0.000 0.448 49 E N 1.621 121.798 120.200 -0.038 0.000 2.333 49 E HA -0.271 4.079 4.350 -0.000 0.000 0.200 49 E C 2.133 178.697 176.600 -0.060 0.000 1.010 49 E CA 1.364 57.744 56.400 -0.034 0.000 0.841 49 E CB -0.130 29.549 29.700 -0.036 0.000 0.757 49 E HN 0.239 nan 8.360 nan 0.000 0.508 50 R N -1.455 118.955 120.500 -0.151 0.000 2.156 50 R HA 0.025 4.365 4.340 -0.000 0.000 0.207 50 R C 1.080 177.325 176.300 -0.092 0.000 1.040 50 R CA 0.862 56.816 56.100 -0.243 0.000 1.013 50 R CB 0.095 30.060 30.300 -0.558 0.000 0.931 50 R HN 0.366 nan 8.270 nan 0.000 0.465 51 Y N -0.799 119.509 120.300 0.015 0.000 2.500 51 Y HA 0.439 4.989 4.550 -0.000 0.000 0.246 51 Y C 0.360 176.269 175.900 0.015 0.000 1.146 51 Y CA -0.794 57.314 58.100 0.013 0.000 1.230 51 Y CB 1.173 39.640 38.460 0.012 0.000 1.214 51 Y HN 0.035 nan 8.280 nan 0.000 0.526 52 A N 1.725 124.635 122.820 0.151 0.000 2.306 52 A HA 0.533 4.853 4.320 -0.000 0.000 0.314 52 A C -0.419 177.209 177.584 0.074 0.000 1.164 52 A CA -0.487 51.611 52.037 0.101 0.000 0.822 52 A CB 0.542 19.589 19.000 0.079 0.000 1.130 52 A HN 0.390 nan 8.150 nan 0.000 0.496 53 Q N 1.841 121.678 119.800 0.061 0.000 2.353 53 Q HA 0.521 4.861 4.340 -0.000 0.000 0.268 53 Q C -0.837 175.184 176.000 0.035 0.000 1.045 53 Q CA -0.680 55.150 55.803 0.045 0.000 0.811 53 Q CB 1.460 30.223 28.738 0.041 0.000 1.305 53 Q HN 0.689 nan 8.270 nan 0.000 0.447 54 E N 1.701 121.916 120.200 0.025 0.000 2.492 54 E HA -0.120 4.230 4.350 -0.000 0.000 0.266 54 E C -0.598 176.006 176.600 0.008 0.000 1.047 54 E CA 0.724 57.133 56.400 0.016 0.000 0.968 54 E CB 0.233 29.938 29.700 0.009 0.000 0.960 54 E HN 0.692 nan 8.360 nan 0.000 0.452 55 D N 2.020 122.421 120.400 0.002 0.000 2.699 55 D HA -0.197 4.443 4.640 -0.000 0.000 0.239 55 D C -0.474 175.820 176.300 -0.010 0.000 1.136 55 D CA 1.313 55.303 54.000 -0.018 0.000 0.668 55 D CB -0.837 39.936 40.800 -0.045 0.000 1.060 55 D HN 0.557 nan 8.370 nan 0.000 0.429 56 E N 0.318 120.534 120.200 0.027 0.000 2.639 56 E HA 0.076 4.426 4.350 -0.000 0.000 0.378 56 E C -0.860 175.779 176.600 0.066 0.000 1.002 56 E CA -0.306 56.129 56.400 0.058 0.000 0.747 56 E CB 0.492 30.228 29.700 0.060 0.000 1.571 56 E HN -0.074 nan 8.360 nan 0.000 0.382 57 T N 1.826 116.428 114.554 0.079 0.000 2.903 57 T HA -0.008 4.342 4.350 -0.000 0.000 0.299 57 T C 0.204 174.958 174.700 0.089 0.000 1.041 57 T CA 0.378 62.535 62.100 0.094 0.000 1.138 57 T CB 0.404 69.347 68.868 0.126 0.000 1.040 57 T HN 0.211 nan 8.240 nan 0.000 0.524 58 V N 4.850 124.824 119.914 0.101 0.000 2.350 58 V HA 0.338 4.458 4.120 -0.000 0.000 0.276 58 V C 0.263 176.426 176.094 0.114 0.000 1.028 58 V CA -0.752 61.606 62.300 0.096 0.000 0.860 58 V CB 1.367 33.249 31.823 0.098 0.000 0.990 58 V HN 0.648 nan 8.190 nan 0.000 0.453 59 V N 5.874 125.847 119.914 0.098 0.000 2.427 59 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 59 V C -0.115 176.023 176.094 0.073 0.000 1.034 59 V CA -0.415 61.958 62.300 0.121 0.000 0.893 59 V CB 2.066 33.985 31.823 0.160 0.000 0.982 59 V HN 0.650 nan 8.190 nan 0.000 0.452 60 V N 7.749 127.692 119.914 0.048 0.000 2.350 60 V HA 0.363 4.483 4.120 -0.000 0.000 0.285 60 V C -2.068 174.005 176.094 -0.034 0.000 1.014 60 V CA -1.605 60.695 62.300 0.000 0.000 0.831 60 V CB 2.007 33.809 31.823 -0.035 0.000 1.000 60 V HN 0.775 nan 8.190 nan 0.000 0.433 61 P HA 0.342 nan 4.420 nan 0.000 0.237 61 P C 0.354 177.570 177.300 -0.139 0.000 1.788 61 P CA 0.681 63.731 63.100 -0.084 0.000 1.061 61 P CB 0.707 32.371 31.700 -0.061 0.000 1.967 62 G N 1.054 109.769 108.800 -0.142 0.000 2.564 62 G HA2 0.110 4.070 3.960 -0.000 0.000 0.139 62 G HA3 0.110 4.070 3.960 -0.000 0.000 0.139 62 G C -1.755 173.063 174.900 -0.136 0.000 1.147 62 G CA -0.529 44.501 45.100 -0.116 0.000 1.031 62 G HN 0.387 nan 8.290 nan 0.000 0.482 63 K N -0.288 120.052 120.400 -0.101 0.000 2.328 63 K HA 0.721 5.041 4.320 -0.000 0.000 0.246 63 K C -1.188 175.339 176.600 -0.123 0.000 0.955 63 K CA -0.644 55.551 56.287 -0.152 0.000 0.817 63 K CB 2.365 34.817 32.500 -0.080 0.000 1.208 63 K HN 0.374 nan 8.250 nan 0.000 0.432 64 V N 5.140 124.957 119.914 -0.161 0.000 2.417 64 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 64 V C 0.185 176.312 176.094 0.054 0.000 1.024 64 V CA -0.800 61.484 62.300 -0.026 0.000 0.861 64 V CB 1.064 32.918 31.823 0.052 0.000 0.985 64 V HN 0.701 nan 8.190 nan 0.000 0.436 65 L N 3.137 124.390 121.223 0.050 0.000 2.687 65 L HA 0.793 5.133 4.340 -0.000 0.000 0.252 65 L C 1.112 178.019 176.870 0.062 0.000 1.115 65 L CA -0.511 54.362 54.840 0.054 0.000 0.893 65 L CB 0.840 42.919 42.059 0.032 0.000 1.670 65 L HN 0.742 nan 8.230 nan 0.000 0.531 66 G N -0.338 108.489 108.800 0.045 0.000 4.951 66 G HA2 0.333 4.293 3.960 -0.000 0.000 0.282 66 G HA3 0.333 4.293 3.960 -0.000 0.000 0.282 66 G C -0.467 174.447 174.900 0.023 0.000 1.301 66 G CA -0.032 45.092 45.100 0.038 0.000 0.975 66 G HN 0.327 nan 8.290 nan 0.000 0.589 67 S N -0.261 115.449 115.700 0.017 0.000 2.654 67 S HA 0.813 5.283 4.470 -0.000 0.000 0.283 67 S C 0.849 175.451 174.600 0.002 0.000 1.180 67 S CA 0.655 58.860 58.200 0.008 0.000 1.021 67 S CB 1.317 64.520 63.200 0.005 0.000 1.018 67 S HN 1.659 nan 8.310 nan 0.000 0.532 68 G N 0.454 109.253 108.800 -0.002 0.000 2.877 68 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.279 68 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.279 68 G C -0.727 174.170 174.900 -0.006 0.000 1.431 68 G CA -0.425 44.670 45.100 -0.008 0.000 0.883 68 G HN 0.890 nan 8.290 nan 0.000 0.547 69 V N 0.204 120.112 119.914 -0.010 0.000 2.732 69 V HA 0.791 4.911 4.120 -0.000 0.000 0.310 69 V C 0.323 176.412 176.094 -0.009 0.000 1.053 69 V CA -0.584 61.711 62.300 -0.008 0.000 0.957 69 V CB 1.618 33.436 31.823 -0.008 0.000 1.018 69 V HN 1.121 nan 8.190 nan 0.000 0.452 70 L N 2.251 123.471 121.223 -0.004 0.000 2.386 70 L HA 0.523 4.863 4.340 -0.000 0.000 0.271 70 L C 0.188 177.057 176.870 -0.002 0.000 0.993 70 L CA 0.567 55.406 54.840 -0.002 0.000 0.819 70 L CB 1.997 44.059 42.059 0.006 0.000 1.294 70 L HN 0.751 nan 8.230 nan 0.000 0.414 71 Q N 1.924 121.723 119.800 -0.002 0.000 2.459 71 Q HA 0.259 4.599 4.340 -0.000 0.000 0.260 71 Q C -0.328 175.673 176.000 0.002 0.000 0.828 71 Q CA -0.272 55.530 55.803 -0.001 0.000 0.987 71 Q CB 0.653 29.390 28.738 -0.003 0.000 1.216 71 Q HN 0.518 nan 8.270 nan 0.000 0.558 72 K N 2.561 122.964 120.400 0.005 0.000 2.491 72 K HA -0.077 4.243 4.320 -0.000 0.000 0.279 72 K C -0.365 176.241 176.600 0.010 0.000 1.026 72 K CA 0.311 56.603 56.287 0.009 0.000 1.070 72 K CB 0.216 32.726 32.500 0.015 0.000 0.887 72 K HN 0.051 nan 8.250 nan 0.000 0.481 73 D N 3.849 124.254 120.400 0.008 0.000 2.671 73 D HA 0.039 4.679 4.640 -0.000 0.000 0.228 73 D C -0.408 175.900 176.300 0.012 0.000 1.102 73 D CA -0.430 53.573 54.000 0.006 0.000 1.044 73 D CB -0.126 40.675 40.800 0.002 0.000 1.113 73 D HN 0.221 nan 8.370 nan 0.000 0.480 74 V N -0.506 119.419 119.914 0.019 0.000 2.713 74 V HA 0.595 4.715 4.120 -0.000 0.000 0.307 74 V C 0.580 176.694 176.094 0.034 0.000 1.052 74 V CA -0.866 61.452 62.300 0.030 0.000 0.967 74 V CB 1.738 33.586 31.823 0.042 0.000 1.019 74 V HN 0.118 nan 8.190 nan 0.000 0.459 75 T N 2.954 117.536 114.554 0.047 0.000 2.743 75 T HA 0.565 4.915 4.350 -0.000 0.000 0.292 75 T C -0.249 174.506 174.700 0.092 0.000 0.972 75 T CA -0.157 61.977 62.100 0.056 0.000 0.967 75 T CB 0.963 69.865 68.868 0.056 0.000 0.926 75 T HN 0.660 nan 8.240 nan 0.000 0.459 76 V N 2.984 122.967 119.914 0.115 0.000 2.472 76 V HA 0.790 4.910 4.120 -0.000 0.000 0.290 76 V C 0.248 176.504 176.094 0.270 0.000 1.037 76 V CA -1.024 61.390 62.300 0.189 0.000 0.908 76 V CB 1.386 33.356 31.823 0.245 0.000 0.985 76 V HN 0.986 nan 8.190 nan 0.000 0.454 77 A N 3.563 126.527 122.820 0.240 0.000 2.318 77 A HA 0.978 5.298 4.320 -0.000 0.000 0.317 77 A C -0.138 177.519 177.584 0.122 0.000 1.159 77 A CA -0.006 52.172 52.037 0.235 0.000 0.799 77 A CB 1.314 20.443 19.000 0.216 0.000 1.194 77 A HN 1.496 nan 8.150 nan 0.000 0.479 78 A N 1.435 124.254 122.820 -0.002 0.000 2.583 78 A HA 0.660 4.980 4.320 -0.000 0.000 0.289 78 A C 0.491 177.899 177.584 -0.293 0.000 1.151 78 A CA 0.024 51.891 52.037 -0.284 0.000 0.695 78 A CB 0.070 18.659 19.000 -0.684 0.000 1.290 78 A HN 1.164 nan 8.150 nan 0.000 0.419 79 V N -0.184 119.561 119.914 -0.280 0.000 2.591 79 V HA 0.151 4.271 4.120 -0.000 0.000 0.249 79 V C 0.593 176.557 176.094 -0.216 0.000 1.053 79 V CA 2.320 64.508 62.300 -0.187 0.000 1.068 79 V CB -0.835 30.902 31.823 -0.143 0.000 0.689 79 V HN 0.944 nan 8.190 nan 0.000 0.462 80 D N -2.221 117.928 120.400 -0.419 0.000 2.728 80 D HA 0.443 5.083 4.640 -0.000 0.000 0.249 80 D C -1.711 174.238 176.300 -0.586 0.000 1.225 80 D CA -0.532 53.263 54.000 -0.341 0.000 0.748 80 D CB 1.258 41.999 40.800 -0.097 0.000 1.326 80 D HN -0.068 nan 8.370 nan 0.000 0.426 81 F N 0.537 120.493 119.950 0.011 0.000 2.576 81 F HA 0.523 5.050 4.527 0.000 0.000 0.313 81 F C 0.546 176.352 175.800 0.010 0.000 1.078 81 F CA -1.062 56.945 58.000 0.011 0.000 0.921 81 F CB 1.946 40.952 39.000 0.010 0.000 1.232 81 F HN 0.234 nan 8.300 nan 0.000 0.459 82 S N 0.196 116.012 115.700 0.194 0.000 2.576 82 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 82 S C 1.252 175.918 174.600 0.109 0.000 1.339 82 S CA -0.202 58.066 58.200 0.114 0.000 1.039 82 S CB 1.216 64.463 63.200 0.077 0.000 0.902 82 S HN 1.019 nan 8.310 nan 0.000 0.516 83 G N 1.838 110.680 108.800 0.070 0.000 2.556 83 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 83 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 83 G C 1.256 176.176 174.900 0.033 0.000 1.156 83 G CA 1.572 46.699 45.100 0.045 0.000 0.766 83 G HN 0.754 nan 8.290 nan 0.000 0.583 84 T N 1.449 116.025 114.554 0.036 0.000 2.674 84 T HA 0.057 4.407 4.350 -0.000 0.000 0.265 84 T C 2.831 177.551 174.700 0.032 0.000 1.039 84 T CA 1.731 63.847 62.100 0.027 0.000 1.150 84 T CB -0.540 68.344 68.868 0.026 0.000 0.864 84 T HN 0.441 nan 8.240 nan 0.000 0.427 85 A N 1.616 124.474 122.820 0.063 0.000 1.852 85 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 85 A C 2.132 179.744 177.584 0.046 0.000 1.215 85 A CA 2.314 54.404 52.037 0.089 0.000 0.641 85 A CB -1.040 18.064 19.000 0.172 0.000 0.838 85 A HN 0.631 nan 8.150 nan 0.000 0.450 86 E N -1.400 118.815 120.200 0.026 0.000 2.333 86 E HA -0.175 4.175 4.350 -0.000 0.000 0.200 86 E C 1.740 178.265 176.600 -0.126 0.000 1.010 86 E CA 1.564 57.861 56.400 -0.172 0.000 0.841 86 E CB -0.111 29.466 29.700 -0.206 0.000 0.757 86 E HN 0.629 nan 8.360 nan 0.000 0.508 87 T N 0.003 114.526 114.554 -0.053 0.000 2.837 87 T HA 0.012 4.362 4.350 -0.000 0.000 0.248 87 T C 1.403 176.083 174.700 -0.034 0.000 1.033 87 T CA 0.737 62.811 62.100 -0.043 0.000 1.150 87 T CB 0.022 68.877 68.868 -0.021 0.000 0.865 87 T HN 0.103 nan 8.240 nan 0.000 0.425 88 K N 0.746 121.136 120.400 -0.017 0.000 2.520 88 K HA 0.019 4.339 4.320 -0.000 0.000 0.197 88 K C 1.703 178.294 176.600 -0.015 0.000 1.043 88 K CA 0.761 57.042 56.287 -0.010 0.000 0.944 88 K CB -0.192 32.310 32.500 0.003 0.000 0.770 88 K HN 0.399 nan 8.250 nan 0.000 0.480 89 I N 0.600 121.150 120.570 -0.033 0.000 2.522 89 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 89 I C 1.443 177.528 176.117 -0.053 0.000 1.078 89 I CA 0.621 61.896 61.300 -0.042 0.000 1.422 89 I CB -0.094 37.862 38.000 -0.072 0.000 1.188 89 I HN 0.009 nan 8.210 nan 0.000 0.442 90 D N 0.952 121.303 120.400 -0.080 0.000 2.322 90 D HA -0.229 4.411 4.640 -0.000 0.000 0.210 90 D C 2.055 178.329 176.300 -0.043 0.000 0.983 90 D CA 1.158 55.117 54.000 -0.069 0.000 0.902 90 D CB -0.201 40.550 40.800 -0.081 0.000 0.905 90 D HN 0.466 nan 8.370 nan 0.000 0.483 91 Q N -0.205 119.574 119.800 -0.035 0.000 2.016 91 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 91 Q C 2.259 178.248 176.000 -0.018 0.000 0.978 91 Q CA 1.484 57.273 55.803 -0.023 0.000 0.833 91 Q CB 0.168 28.895 28.738 -0.018 0.000 0.895 91 Q HN 0.365 nan 8.270 nan 0.000 0.427 92 V N -4.498 115.407 119.914 -0.016 0.000 3.621 92 V HA 0.457 4.577 4.120 -0.000 0.000 0.285 92 V C 0.623 176.711 176.094 -0.009 0.000 1.346 92 V CA 0.630 62.924 62.300 -0.010 0.000 1.104 92 V CB 0.403 32.223 31.823 -0.005 0.000 0.913 92 V HN 0.325 nan 8.190 nan 0.000 0.432 93 G N 0.150 108.941 108.800 -0.016 0.000 2.795 93 G HA2 0.487 4.447 3.960 -0.000 0.000 0.127 93 G HA3 0.487 4.447 3.960 -0.000 0.000 0.127 93 G C -1.400 173.483 174.900 -0.027 0.000 1.203 93 G CA 0.145 45.237 45.100 -0.013 0.000 1.145 93 G HN 0.351 nan 8.290 nan 0.000 0.580 94 E N -0.494 119.689 120.200 -0.027 0.000 2.304 94 E HA 0.599 4.949 4.350 -0.000 0.000 0.277 94 E C -0.976 175.581 176.600 -0.072 0.000 0.898 94 E CA -0.850 55.520 56.400 -0.050 0.000 0.764 94 E CB 1.957 31.641 29.700 -0.026 0.000 1.216 94 E HN 0.798 nan 8.360 nan 0.000 0.419 95 A N 3.730 126.445 122.820 -0.176 0.000 2.249 95 A HA 0.610 4.930 4.320 -0.000 0.000 0.314 95 A C -0.821 176.597 177.584 -0.277 0.000 1.290 95 A CA -0.478 51.346 52.037 -0.354 0.000 0.893 95 A CB 0.723 19.256 19.000 -0.779 0.000 1.165 95 A HN 0.331 nan 8.150 nan 0.000 0.530 96 V N 2.034 121.938 119.914 -0.016 0.000 2.815 96 V HA 0.610 4.730 4.120 -0.000 0.000 0.314 96 V C 0.709 176.975 176.094 0.286 0.000 1.064 96 V CA -0.500 61.854 62.300 0.090 0.000 0.952 96 V CB 2.003 33.878 31.823 0.087 0.000 1.020 96 V HN 1.037 nan 8.190 nan 0.000 0.439 97 S N 2.561 118.373 115.700 0.188 0.000 2.548 97 S HA 0.239 4.709 4.470 -0.000 0.000 0.277 97 S C 0.662 175.303 174.600 0.069 0.000 1.315 97 S CA -0.351 57.954 58.200 0.175 0.000 1.050 97 S CB 0.792 64.049 63.200 0.094 0.000 0.918 97 S HN 0.648 nan 8.310 nan 0.000 0.497 98 L N 2.400 123.636 121.223 0.022 0.000 2.551 98 L HA 0.039 4.379 4.340 -0.000 0.000 0.230 98 L C 1.887 178.650 176.870 -0.179 0.000 1.163 98 L CA 1.615 56.415 54.840 -0.068 0.000 0.826 98 L CB -0.657 41.357 42.059 -0.075 0.000 0.943 98 L HN 0.834 nan 8.230 nan 0.000 0.452 99 E N -1.703 118.428 120.200 -0.115 0.000 2.216 99 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 99 E C 2.070 178.589 176.600 -0.135 0.000 0.973 99 E CA 0.525 56.839 56.400 -0.142 0.000 0.851 99 E CB 0.020 29.670 29.700 -0.082 0.000 0.804 99 E HN 0.542 nan 8.360 nan 0.000 0.477 100 Q N 0.412 120.167 119.800 -0.076 0.000 2.020 100 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 100 Q C 2.306 178.265 176.000 -0.068 0.000 0.974 100 Q CA 1.240 57.013 55.803 -0.050 0.000 0.829 100 Q CB -0.274 28.460 28.738 -0.007 0.000 0.894 100 Q HN 0.261 nan 8.270 nan 0.000 0.433 101 A N 1.632 124.417 122.820 -0.059 0.000 1.882 101 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 101 A C 2.098 179.594 177.584 -0.147 0.000 1.253 101 A CA 1.964 53.987 52.037 -0.023 0.000 0.664 101 A CB -1.200 17.817 19.000 0.028 0.000 0.838 101 A HN 0.391 nan 8.150 nan 0.000 0.460 102 I N -0.813 119.443 120.570 -0.523 0.000 2.181 102 I HA -0.345 3.825 4.170 -0.000 0.000 0.247 102 I C 2.629 178.604 176.117 -0.238 0.000 1.081 102 I CA 2.198 63.074 61.300 -0.707 0.000 1.340 102 I CB -0.435 37.133 38.000 -0.720 0.000 1.036 102 I HN 0.606 nan 8.210 nan 0.000 0.417 103 E N 0.763 120.874 120.200 -0.148 0.000 2.208 103 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 103 E C 1.682 178.283 176.600 0.002 0.000 0.988 103 E CA 0.973 57.338 56.400 -0.058 0.000 0.828 103 E CB 0.155 29.825 29.700 -0.051 0.000 0.763 103 E HN 0.489 nan 8.360 nan 0.000 0.478 104 N N 0.548 119.264 118.700 0.026 0.000 2.395 104 N HA -0.074 4.666 4.740 -0.000 0.000 0.175 104 N C 0.368 175.948 175.510 0.118 0.000 1.029 104 N CA 0.575 53.664 53.050 0.065 0.000 0.897 104 N CB 0.233 38.761 38.487 0.067 0.000 0.991 104 N HN 0.040 nan 8.380 nan 0.000 0.441 105 N N 0.400 119.216 118.700 0.193 0.000 2.664 105 N HA 0.174 4.914 4.740 -0.000 0.000 0.287 105 N C -2.296 173.485 175.510 0.451 0.000 1.869 105 N CA -1.579 51.639 53.050 0.280 0.000 0.832 105 N CB 0.802 39.476 38.487 0.311 0.000 1.293 105 N HN -0.108 nan 8.380 nan 0.000 0.498 106 P HA -0.092 nan 4.420 nan 0.000 0.226 106 P C 0.313 177.826 177.300 0.354 0.000 1.146 106 P CA 1.012 64.333 63.100 0.370 0.000 0.773 106 P CB 0.587 32.383 31.700 0.161 0.000 0.772 107 E N -0.449 119.877 120.200 0.210 0.000 2.435 107 E HA 0.197 4.546 4.350 -0.000 0.000 0.195 107 E C 1.371 177.931 176.600 -0.067 0.000 1.029 107 E CA 0.528 56.970 56.400 0.069 0.000 0.865 107 E CB -1.050 28.675 29.700 0.041 0.000 0.833 107 E HN 0.214 nan 8.360 nan 0.000 0.510 108 G N 1.653 110.386 108.800 -0.111 0.000 2.371 108 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.299 108 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.299 108 G C 0.143 174.840 174.900 -0.337 0.000 1.014 108 G CA 0.579 45.341 45.100 -0.564 0.000 1.097 108 G HN 0.344 nan 8.290 nan 0.000 0.512 109 S N -0.271 115.334 115.700 -0.159 0.000 2.651 109 S HA 0.633 5.103 4.470 -0.000 0.000 0.291 109 S C 0.598 175.147 174.600 -0.085 0.000 1.141 109 S CA -0.204 57.895 58.200 -0.168 0.000 1.027 109 S CB 1.172 64.317 63.200 -0.092 0.000 1.043 109 S HN 0.878 nan 8.310 nan 0.000 0.530 110 H N -1.434 117.597 119.070 -0.065 0.000 2.527 110 H HA -0.122 4.434 4.556 0.000 0.000 0.321 110 H C -0.627 174.674 175.328 -0.045 0.000 1.092 110 H CA 0.871 56.893 56.048 -0.043 0.000 1.118 110 H CB -1.649 28.103 29.762 -0.017 0.000 1.536 110 H HN 0.593 nan 8.280 nan 0.000 0.407 111 V N 1.188 121.085 119.914 -0.028 0.000 2.623 111 V HA 0.482 4.602 4.120 -0.000 0.000 0.304 111 V C 0.035 176.098 176.094 -0.052 0.000 1.054 111 V CA -0.920 61.359 62.300 -0.036 0.000 0.882 111 V CB 2.306 34.059 31.823 -0.117 0.000 1.002 111 V HN 0.396 nan 8.190 nan 0.000 0.424 112 R N 4.466 124.964 120.500 -0.004 0.000 2.528 112 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 112 R C -1.382 174.918 176.300 0.000 0.000 1.056 112 R CA -0.138 55.960 56.100 -0.002 0.000 1.117 112 R CB 1.728 32.046 30.300 0.029 0.000 1.085 112 R HN 0.519 nan 8.270 nan 0.000 0.530 113 V N 5.630 125.541 119.914 -0.005 0.000 2.376 113 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 113 V C -0.595 175.514 176.094 0.025 0.000 1.015 113 V CA -0.728 61.575 62.300 0.005 0.000 0.834 113 V CB 1.360 33.172 31.823 -0.018 0.000 1.001 113 V HN 0.576 nan 8.190 nan 0.000 0.428 114 I N 5.910 126.510 120.570 0.049 0.000 2.530 114 I HA 0.731 4.901 4.170 -0.000 0.000 0.297 114 I C 0.114 176.268 176.117 0.062 0.000 1.011 114 I CA -0.440 60.907 61.300 0.077 0.000 1.107 114 I CB 2.006 40.073 38.000 0.113 0.000 1.285 114 I HN 0.834 nan 8.210 nan 0.000 0.436 115 R N 0.000 120.543 120.500 0.072 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.133 56.100 0.054 0.000 0.921 115 R CB 0.000 30.322 30.300 0.036 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535