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 1ljm_1_B DATA FIRST_RESID 2060 DATA SEQUENCE GELVRTDSPN FLCSVLPTHW RCNKTLPIAF KVVALGDVPD GTLVTVMAGN DATA SEQUENCE DENYSAELRN ATAAMKNQVA RFNDLRFVGR SGRGKSFTLT ITVFTNPPQV DATA SEQUENCE ATYHRAIKIT VDGP 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 2060 G HA2 0.000 nan 3.960 nan 0.000 0.244 2060 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2060 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2060 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2061 E N -0.007 120.197 120.200 0.006 0.000 2.373 2061 E HA 0.478 4.829 4.350 0.000 0.000 0.267 2061 E C -0.753 175.847 176.600 -0.000 0.000 1.032 2061 E CA -0.114 56.289 56.400 0.006 0.000 0.889 2061 E CB 0.528 30.238 29.700 0.018 0.000 0.984 2061 E HN 0.307 nan 8.360 nan 0.000 0.425 2062 L N 4.750 125.965 121.223 -0.013 0.000 2.385 2062 L HA 0.423 4.763 4.340 0.000 0.000 0.273 2062 L C -0.365 176.469 176.870 -0.059 0.000 0.990 2062 L CA -1.106 53.718 54.840 -0.028 0.000 0.821 2062 L CB 1.746 43.787 42.059 -0.029 0.000 1.279 2062 L HN 0.404 nan 8.230 nan 0.000 0.412 2063 V N 0.234 120.085 119.914 -0.104 0.000 2.850 2063 V HA 0.740 4.860 4.120 0.000 0.000 0.315 2063 V C -0.218 175.736 176.094 -0.234 0.000 1.064 2063 V CA -0.952 61.194 62.300 -0.258 0.000 0.979 2063 V CB 1.637 33.102 31.823 -0.597 0.000 1.039 2063 V HN 0.885 nan 8.190 nan 0.000 0.452 2064 R N 1.362 121.712 120.500 -0.250 0.000 2.543 2064 R HA 0.793 5.134 4.340 0.000 0.000 0.268 2064 R C 0.281 176.501 176.300 -0.134 0.000 1.067 2064 R CA 0.280 56.303 56.100 -0.129 0.000 1.142 2064 R CB 0.510 30.769 30.300 -0.068 0.000 1.110 2064 R HN 1.042 nan 8.270 nan 0.000 0.549 2065 T N -2.681 111.867 114.554 -0.011 0.000 2.768 2065 T HA 0.261 4.611 4.350 0.000 0.000 0.268 2065 T C 0.213 174.945 174.700 0.053 0.000 0.969 2065 T CA -0.301 61.826 62.100 0.044 0.000 1.008 2065 T CB 0.819 69.762 68.868 0.125 0.000 1.371 2065 T HN 0.683 nan 8.240 nan 0.000 0.587 2066 D N -0.497 119.945 120.400 0.071 0.000 2.340 2066 D HA 0.131 4.771 4.640 0.000 0.000 0.220 2066 D C 0.491 176.831 176.300 0.067 0.000 1.039 2066 D CA -0.164 53.871 54.000 0.058 0.000 0.866 2066 D CB -0.172 40.659 40.800 0.053 0.000 0.913 2066 D HN 0.343 nan 8.370 nan 0.000 0.523 2067 S N 0.387 116.146 115.700 0.099 0.000 2.451 2067 S HA 0.428 4.898 4.470 0.000 0.000 0.301 2067 S C -2.027 172.626 174.600 0.087 0.000 1.116 2067 S CA -1.492 56.784 58.200 0.127 0.000 1.093 2067 S CB 1.808 65.160 63.200 0.254 0.000 1.017 2067 S HN -0.255 nan 8.310 nan 0.000 0.482 2068 P HA 0.061 nan 4.420 nan 0.000 0.226 2068 P C 0.392 177.637 177.300 -0.091 0.000 1.153 2068 P CA 0.646 63.735 63.100 -0.018 0.000 0.777 2068 P CB 0.123 31.810 31.700 -0.021 0.000 0.794 2069 N N -1.425 117.189 118.700 -0.143 0.000 2.280 2069 N HA 0.118 4.859 4.740 0.000 0.000 0.192 2069 N C -0.208 174.727 175.510 -0.959 0.000 1.109 2069 N CA 0.470 53.198 53.050 -0.536 0.000 0.855 2069 N CB 0.247 38.319 38.487 -0.692 0.000 0.974 2069 N HN 0.197 nan 8.380 nan 0.000 0.482 2070 F N 0.070 120.021 119.950 0.001 0.000 2.591 2070 F HA 0.515 5.042 4.527 0.000 0.000 0.309 2070 F C -0.281 175.519 175.800 -0.000 0.000 1.098 2070 F CA -0.845 57.158 58.000 0.005 0.000 0.937 2070 F CB 1.698 40.712 39.000 0.023 0.000 1.250 2070 F HN -0.366 nan 8.300 nan 0.000 0.447 2071 L N 1.366 122.685 121.223 0.159 0.000 2.309 2071 L HA 0.815 5.156 4.340 0.000 0.000 0.261 2071 L C -0.963 175.947 176.870 0.067 0.000 1.021 2071 L CA -0.661 54.221 54.840 0.070 0.000 0.823 2071 L CB 2.368 44.431 42.059 0.007 0.000 1.366 2071 L HN 0.690 nan 8.230 nan 0.000 0.423 2072 C N -0.837 118.486 119.300 0.040 0.000 3.108 2072 C HA 0.659 5.120 4.460 0.000 0.000 0.321 2072 C C 0.344 175.330 174.990 -0.006 0.000 1.357 2072 C CA -0.715 58.303 59.018 -0.000 0.000 1.562 2072 C CB 2.141 30.047 27.740 0.276 0.000 2.003 2072 C HN 0.902 nan 8.230 nan 0.000 0.460 2073 S N -0.024 115.622 115.700 -0.090 0.000 2.681 2073 S HA 0.657 5.127 4.470 0.000 0.000 0.270 2073 S C -0.668 174.059 174.600 0.211 0.000 1.209 2073 S CA -0.509 57.697 58.200 0.009 0.000 0.988 2073 S CB 0.523 63.684 63.200 -0.065 0.000 1.006 2073 S HN 0.554 nan 8.310 nan 0.000 0.558 2074 V N 1.882 121.900 119.914 0.174 0.000 2.488 2074 V HA 0.306 4.427 4.120 0.000 0.000 0.277 2074 V C 0.040 176.263 176.094 0.215 0.000 1.046 2074 V CA -0.317 62.131 62.300 0.248 0.000 0.986 2074 V CB 0.111 32.026 31.823 0.152 0.000 0.989 2074 V HN 0.676 nan 8.190 nan 0.000 0.475 2075 L N 6.347 127.737 121.223 0.279 0.000 2.358 2075 L HA 0.554 4.894 4.340 0.000 0.000 0.268 2075 L C -2.080 174.804 176.870 0.023 0.000 1.032 2075 L CA -1.886 52.978 54.840 0.040 0.000 0.805 2075 L CB 1.725 43.666 42.059 -0.196 0.000 1.253 2075 L HN 0.437 nan 8.230 nan 0.000 0.452 2076 P HA 0.052 nan 4.420 nan 0.000 0.271 2076 P C 0.321 177.635 177.300 0.022 0.000 1.233 2076 P CA -0.218 62.858 63.100 -0.039 0.000 0.789 2076 P CB 0.567 32.209 31.700 -0.098 0.000 0.951 2077 T N -3.893 110.715 114.554 0.090 0.000 3.037 2077 T HA 0.047 4.398 4.350 0.000 0.000 0.252 2077 T C 0.427 175.179 174.700 0.087 0.000 1.073 2077 T CA 0.752 62.896 62.100 0.074 0.000 1.091 2077 T CB -0.201 68.715 68.868 0.080 0.000 0.935 2077 T HN 0.426 nan 8.240 nan 0.000 0.488 2078 H N -0.785 118.320 119.070 0.058 0.000 2.966 2078 H HA 0.431 4.988 4.556 0.000 0.000 0.347 2078 H C -2.158 173.302 175.328 0.220 0.000 1.048 2078 H CA -1.166 54.919 56.048 0.062 0.000 1.295 2078 H CB 1.660 31.440 29.762 0.030 0.000 1.744 2078 H HN 0.365 nan 8.280 nan 0.000 0.513 2079 W N 5.322 126.660 121.300 0.064 0.000 3.075 2079 W HA 0.366 5.027 4.660 0.001 0.000 0.334 2079 W C -0.904 175.649 176.519 0.057 0.000 1.243 2079 W CA -0.786 56.592 57.345 0.056 0.000 1.170 2079 W CB 2.030 31.452 29.460 -0.063 0.000 1.452 2079 W HN 0.587 nan 8.180 nan 0.000 0.572 2080 R N 2.741 122.924 120.500 -0.528 0.000 2.308 2080 R HA 0.365 4.706 4.340 0.000 0.000 0.305 2080 R C 0.218 176.482 176.300 -0.060 0.000 1.053 2080 R CA -0.168 55.754 56.100 -0.296 0.000 0.957 2080 R CB 0.505 30.552 30.300 -0.423 0.000 1.022 2080 R HN 0.496 nan 8.270 nan 0.000 0.461 2081 C N 3.773 123.090 119.300 0.029 0.000 2.642 2081 C HA 0.154 4.614 4.460 0.000 0.000 0.420 2081 C C 1.039 176.096 174.990 0.112 0.000 1.349 2081 C CA 0.050 59.141 59.018 0.121 0.000 1.821 2081 C CB -0.602 27.195 27.740 0.095 0.000 2.637 2081 C HN 1.213 nan 8.230 nan 0.000 0.605 2082 N N -0.371 118.430 118.700 0.169 0.000 2.936 2082 N HA -0.224 4.516 4.740 0.000 0.000 0.236 2082 N C -0.079 175.523 175.510 0.153 0.000 0.930 2082 N CA 1.303 54.433 53.050 0.133 0.000 0.966 2082 N CB -0.694 37.840 38.487 0.078 0.000 1.090 2082 N HN 0.966 nan 8.380 nan 0.000 0.592 2083 K N 1.459 121.985 120.400 0.211 0.000 2.172 2083 K HA 0.218 4.538 4.320 0.000 0.000 0.276 2083 K C -0.459 176.441 176.600 0.499 0.000 1.013 2083 K CA -0.206 56.234 56.287 0.256 0.000 0.913 2083 K CB 0.909 33.442 32.500 0.055 0.000 1.055 2083 K HN -0.019 nan 8.250 nan 0.000 0.461 2084 T N 4.514 119.281 114.554 0.356 0.000 2.934 2084 T HA 0.047 4.397 4.350 0.000 0.000 0.306 2084 T C 0.495 175.414 174.700 0.364 0.000 1.042 2084 T CA -0.113 62.163 62.100 0.295 0.000 1.145 2084 T CB 0.124 69.105 68.868 0.189 0.000 0.982 2084 T HN 0.407 nan 8.240 nan 0.000 0.544 2085 L N 6.046 127.318 121.223 0.082 0.000 2.483 2085 L HA 0.151 4.491 4.340 0.000 0.000 0.275 2085 L C -0.580 176.180 176.870 -0.184 0.000 1.220 2085 L CA -1.416 53.242 54.840 -0.302 0.000 0.833 2085 L CB 0.162 42.075 42.059 -0.243 0.000 1.102 2085 L HN 0.538 nan 8.230 nan 0.000 0.490 2086 P HA 0.051 nan 4.420 nan 0.000 0.227 2086 P C 0.124 177.385 177.300 -0.064 0.000 1.161 2086 P CA 1.076 64.107 63.100 -0.114 0.000 0.788 2086 P CB 0.557 32.174 31.700 -0.139 0.000 0.822 2087 I N -0.022 120.488 120.570 -0.100 0.000 2.497 2087 I HA 0.350 4.520 4.170 0.000 0.000 0.284 2087 I C -0.091 176.032 176.117 0.011 0.000 1.060 2087 I CA -1.376 59.909 61.300 -0.024 0.000 1.071 2087 I CB 1.989 39.982 38.000 -0.011 0.000 1.216 2087 I HN -0.198 nan 8.210 nan 0.000 0.442 2088 A N 5.965 128.809 122.820 0.039 0.000 2.580 2088 A HA 0.054 4.375 4.320 0.000 0.000 0.244 2088 A C -0.455 177.204 177.584 0.126 0.000 1.045 2088 A CA 0.440 52.527 52.037 0.084 0.000 0.761 2088 A CB -0.163 18.882 19.000 0.074 0.000 0.962 2088 A HN 0.560 nan 8.150 nan 0.000 0.512 2089 F N 3.128 123.080 119.950 0.004 0.000 2.471 2089 F HA 0.485 5.012 4.527 0.000 0.000 0.353 2089 F C 0.712 176.606 175.800 0.157 0.000 1.113 2089 F CA 0.310 58.300 58.000 -0.016 0.000 1.262 2089 F CB 0.765 39.643 39.000 -0.203 0.000 1.146 2089 F HN 0.674 nan 8.300 nan 0.000 0.578 2090 K N 4.034 124.017 120.400 -0.696 0.000 2.546 2090 K HA 0.711 5.031 4.320 0.000 0.000 0.264 2090 K C -2.370 173.918 176.600 -0.519 0.000 0.937 2090 K CA -1.058 55.037 56.287 -0.320 0.000 0.833 2090 K CB 1.841 34.273 32.500 -0.114 0.000 1.378 2090 K HN 0.358 nan 8.250 nan 0.000 0.432 2091 V N 1.814 121.642 119.914 -0.143 0.000 2.513 2091 V HA 0.456 4.577 4.120 0.000 0.000 0.299 2091 V C -0.738 175.383 176.094 0.045 0.000 1.035 2091 V CA -0.824 61.453 62.300 -0.037 0.000 0.889 2091 V CB 1.812 33.719 31.823 0.140 0.000 0.988 2091 V HN 0.610 nan 8.190 nan 0.000 0.440 2092 V N 3.371 123.331 119.914 0.076 0.000 2.448 2092 V HA 0.745 4.865 4.120 0.000 0.000 0.295 2092 V C 0.401 176.553 176.094 0.097 0.000 1.025 2092 V CA -0.681 61.656 62.300 0.062 0.000 0.859 2092 V CB 1.582 33.409 31.823 0.007 0.000 0.988 2092 V HN 0.999 nan 8.190 nan 0.000 0.431 2093 A N 4.518 127.372 122.820 0.058 0.000 2.340 2093 A HA 0.764 5.085 4.320 0.000 0.000 0.268 2093 A C 0.467 177.941 177.584 -0.183 0.000 1.100 2093 A CA -0.256 51.721 52.037 -0.100 0.000 0.803 2093 A CB 0.527 19.515 19.000 -0.021 0.000 1.043 2093 A HN 0.916 nan 8.150 nan 0.000 0.488 2094 L N 1.806 122.831 121.223 -0.330 0.000 2.781 2094 L HA 0.232 4.572 4.340 0.000 0.000 0.245 2094 L C 1.743 178.491 176.870 -0.202 0.000 1.118 2094 L CA 0.655 55.364 54.840 -0.218 0.000 0.918 2094 L CB 0.452 42.389 42.059 -0.202 0.000 1.246 2094 L HN 0.821 nan 8.230 nan 0.000 0.526 2095 G N -0.947 107.694 108.800 -0.265 0.000 3.434 2095 G HA2 0.045 4.006 3.960 0.000 0.000 0.258 2095 G HA3 0.045 4.006 3.960 0.000 0.000 0.258 2095 G C -0.200 174.634 174.900 -0.109 0.000 1.128 2095 G CA -0.067 44.927 45.100 -0.176 0.000 0.792 2095 G HN 0.298 nan 8.290 nan 0.000 0.539 2096 D N 0.048 120.392 120.400 -0.094 0.000 3.729 2096 D HA -0.176 4.465 4.640 0.000 0.000 0.242 2096 D C 0.156 176.441 176.300 -0.024 0.000 1.091 2096 D CA 0.868 54.839 54.000 -0.048 0.000 1.096 2096 D CB -1.281 39.497 40.800 -0.037 0.000 0.901 2096 D HN 0.686 nan 8.370 nan 0.000 0.416 2097 V N 1.251 121.162 119.914 -0.004 0.000 2.532 2097 V HA 0.882 5.002 4.120 0.000 0.000 0.295 2097 V C -2.028 174.086 176.094 0.034 0.000 1.041 2097 V CA -1.817 60.505 62.300 0.036 0.000 0.926 2097 V CB 1.619 33.500 31.823 0.097 0.000 0.992 2097 V HN 0.243 nan 8.190 nan 0.000 0.457 2098 P HA 0.160 nan 4.420 nan 0.000 0.267 2098 P C -0.663 176.653 177.300 0.027 0.000 1.200 2098 P CA 0.170 63.287 63.100 0.027 0.000 0.772 2098 P CB 0.248 31.966 31.700 0.030 0.000 0.855 2099 D N 1.046 121.455 120.400 0.015 0.000 2.399 2099 D HA 0.310 4.951 4.640 0.000 0.000 0.241 2099 D C 1.569 177.874 176.300 0.009 0.000 1.133 2099 D CA 1.485 55.490 54.000 0.008 0.000 0.890 2099 D CB 0.152 40.952 40.800 -0.000 0.000 1.201 2099 D HN 0.634 nan 8.370 nan 0.000 0.432 2100 G N 1.409 110.211 108.800 0.003 0.000 2.175 2100 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 2100 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 2100 G C 0.533 175.443 174.900 0.016 0.000 0.982 2100 G CA 0.238 45.338 45.100 -0.001 0.000 0.641 2100 G HN 0.574 nan 8.290 nan 0.000 0.527 2101 T N 2.390 116.967 114.554 0.038 0.000 2.817 2101 T HA 0.471 4.821 4.350 0.000 0.000 0.295 2101 T C 0.986 175.735 174.700 0.081 0.000 0.958 2101 T CA 0.071 62.217 62.100 0.077 0.000 1.157 2101 T CB 0.732 69.660 68.868 0.100 0.000 0.898 2101 T HN 0.342 nan 8.240 nan 0.000 0.536 2102 L N 3.712 125.011 121.223 0.126 0.000 2.417 2102 L HA 0.520 4.861 4.340 0.000 0.000 0.268 2102 L C -0.137 176.891 176.870 0.262 0.000 1.158 2102 L CA -0.653 54.277 54.840 0.150 0.000 0.819 2102 L CB 0.809 42.933 42.059 0.108 0.000 1.112 2102 L HN 0.308 nan 8.230 nan 0.000 0.458 2103 V N 0.904 120.928 119.914 0.184 0.000 2.569 2103 V HA 0.403 4.523 4.120 0.000 0.000 0.301 2103 V C -0.150 176.133 176.094 0.314 0.000 1.044 2103 V CA -0.574 61.843 62.300 0.195 0.000 0.874 2103 V CB 2.029 33.947 31.823 0.158 0.000 1.002 2103 V HN 0.892 nan 8.190 nan 0.000 0.424 2104 T N 1.698 116.439 114.554 0.311 0.000 2.841 2104 T HA 0.793 5.143 4.350 0.000 0.000 0.283 2104 T C -0.416 174.366 174.700 0.136 0.000 1.000 2104 T CA -0.689 61.587 62.100 0.293 0.000 0.977 2104 T CB 1.750 70.789 68.868 0.285 0.000 0.979 2104 T HN 0.899 nan 8.240 nan 0.000 0.446 2105 V N 1.608 121.546 119.914 0.039 0.000 2.716 2105 V HA 0.829 4.949 4.120 0.000 0.000 0.304 2105 V C -0.434 175.557 176.094 -0.172 0.000 1.053 2105 V CA -1.034 61.177 62.300 -0.148 0.000 0.984 2105 V CB 1.248 32.823 31.823 -0.413 0.000 1.021 2105 V HN 1.063 nan 8.190 nan 0.000 0.467 2106 M N 3.094 122.581 119.600 -0.189 0.000 2.433 2106 M HA 0.775 5.256 4.480 0.000 0.000 0.290 2106 M C -0.729 175.431 176.300 -0.234 0.000 1.173 2106 M CA -0.543 54.631 55.300 -0.209 0.000 0.905 2106 M CB 2.512 35.018 32.600 -0.155 0.000 1.692 2106 M HN 1.031 nan 8.290 nan 0.000 0.462 2107 A N 1.684 124.303 122.820 -0.334 0.000 2.355 2107 A HA 1.030 5.350 4.320 0.000 0.000 0.317 2107 A C -0.453 176.752 177.584 -0.631 0.000 1.094 2107 A CA -0.450 51.328 52.037 -0.433 0.000 0.764 2107 A CB 1.635 20.338 19.000 -0.496 0.000 1.230 2107 A HN 0.962 nan 8.150 nan 0.000 0.448 2108 G N 0.973 109.518 108.800 -0.426 0.000 2.523 2108 G HA2 0.566 4.526 3.960 0.000 0.000 0.291 2108 G HA3 0.566 4.526 3.960 0.000 0.000 0.291 2108 G C -1.372 173.623 174.900 0.158 0.000 1.450 2108 G CA -0.229 44.748 45.100 -0.206 0.000 0.790 2108 G HN 1.314 nan 8.290 nan 0.000 0.496 2109 N N -1.998 116.841 118.700 0.231 0.000 3.387 2109 N HA 0.447 5.188 4.740 0.000 0.000 0.322 2109 N C 0.337 175.927 175.510 0.133 0.000 1.588 2109 N CA -0.101 53.066 53.050 0.195 0.000 0.778 2109 N CB 0.428 39.039 38.487 0.206 0.000 1.883 2109 N HN 0.410 nan 8.380 nan 0.000 0.628 2110 D N -1.421 119.038 120.400 0.098 0.000 2.378 2110 D HA -0.046 4.594 4.640 0.000 0.000 0.222 2110 D C 0.534 176.883 176.300 0.082 0.000 0.980 2110 D CA 1.033 55.080 54.000 0.078 0.000 0.907 2110 D CB 0.029 40.861 40.800 0.053 0.000 0.899 2110 D HN 0.683 nan 8.370 nan 0.000 0.527 2111 E N -0.944 119.316 120.200 0.100 0.000 2.330 2111 E HA 0.077 4.427 4.350 0.000 0.000 0.200 2111 E C 0.165 176.845 176.600 0.133 0.000 0.922 2111 E CA -0.063 56.395 56.400 0.097 0.000 0.935 2111 E CB 0.353 30.100 29.700 0.078 0.000 0.917 2111 E HN 0.012 nan 8.360 nan 0.000 0.491 2112 N N 0.156 118.959 118.700 0.170 0.000 2.483 2112 N HA 0.023 4.763 4.740 0.000 0.000 0.267 2112 N C -0.095 175.488 175.510 0.122 0.000 0.998 2112 N CA -0.310 52.841 53.050 0.168 0.000 0.918 2112 N CB 0.849 39.458 38.487 0.202 0.000 1.215 2112 N HN 0.105 nan 8.380 nan 0.000 0.500 2113 Y N 2.165 122.474 120.300 0.014 0.000 2.439 2113 Y HA 0.218 4.768 4.550 0.000 0.000 0.292 2113 Y C 0.227 176.097 175.900 -0.050 0.000 1.130 2113 Y CA 0.230 58.325 58.100 -0.009 0.000 1.254 2113 Y CB 0.347 38.805 38.460 -0.003 0.000 1.000 2113 Y HN 0.330 nan 8.280 nan 0.000 0.554 2114 S N 0.687 115.909 115.700 -0.796 0.000 2.382 2114 S HA 0.631 5.101 4.470 0.000 0.000 0.228 2114 S C -0.762 173.534 174.600 -0.506 0.000 0.996 2114 S CA -0.478 57.275 58.200 -0.745 0.000 1.094 2114 S CB -0.286 62.300 63.200 -1.023 0.000 1.209 2114 S HN 0.708 nan 8.310 nan 0.000 0.420 2115 A N 3.079 125.612 122.820 -0.478 0.000 2.445 2115 A HA 0.452 4.773 4.320 0.000 0.000 0.242 2115 A C 0.411 177.842 177.584 -0.255 0.000 1.075 2115 A CA -0.184 51.638 52.037 -0.359 0.000 0.777 2115 A CB 0.182 18.770 19.000 -0.686 0.000 1.013 2115 A HN 0.836 nan 8.150 nan 0.000 0.493 2116 E N 0.923 121.048 120.200 -0.125 0.000 2.414 2116 E HA 0.355 4.705 4.350 0.000 0.000 0.263 2116 E C -0.830 175.705 176.600 -0.108 0.000 1.000 2116 E CA 0.266 56.609 56.400 -0.095 0.000 0.914 2116 E CB 0.232 29.913 29.700 -0.033 0.000 0.948 2116 E HN 0.537 nan 8.360 nan 0.000 0.444 2117 L N 3.156 124.294 121.223 -0.142 0.000 2.322 2117 L HA 0.627 4.967 4.340 0.000 0.000 0.252 2117 L C -0.357 176.432 176.870 -0.134 0.000 1.055 2117 L CA -1.276 53.446 54.840 -0.197 0.000 0.849 2117 L CB 1.973 43.839 42.059 -0.321 0.000 1.446 2117 L HN 0.371 nan 8.230 nan 0.000 0.416 2118 R N 1.519 121.932 120.500 -0.146 0.000 2.574 2118 R HA 0.342 4.682 4.340 0.000 0.000 0.288 2118 R C -1.051 175.210 176.300 -0.066 0.000 1.004 2118 R CA -0.746 55.308 56.100 -0.077 0.000 0.895 2118 R CB 1.575 31.851 30.300 -0.040 0.000 1.191 2118 R HN 0.747 nan 8.270 nan 0.000 0.444 2119 N N 1.161 119.850 118.700 -0.018 0.000 2.727 2119 N HA -0.194 4.546 4.740 0.000 0.000 0.251 2119 N C 0.153 175.728 175.510 0.108 0.000 1.040 2119 N CA 1.012 54.086 53.050 0.039 0.000 0.712 2119 N CB -0.840 37.678 38.487 0.052 0.000 0.912 2119 N HN 0.740 nan 8.380 nan 0.000 0.545 2120 A N -1.071 121.785 122.820 0.059 0.000 2.251 2120 A HA 0.173 4.493 4.320 0.000 0.000 0.209 2120 A C 0.781 178.582 177.584 0.361 0.000 1.187 2120 A CA 0.730 52.818 52.037 0.086 0.000 0.823 2120 A CB 0.443 19.396 19.000 -0.077 0.000 0.846 2120 A HN 0.272 nan 8.150 nan 0.000 0.486 2121 T N 0.306 115.031 114.554 0.285 0.000 2.861 2121 T HA 0.679 5.029 4.350 0.000 0.000 0.287 2121 T C -0.493 174.118 174.700 -0.148 0.000 1.003 2121 T CA 0.167 62.369 62.100 0.169 0.000 0.977 2121 T CB 1.653 70.561 68.868 0.066 0.000 0.996 2121 T HN 0.559 nan 8.240 nan 0.000 0.448 2122 A N 1.740 124.291 122.820 -0.448 0.000 2.539 2122 A HA 0.922 5.242 4.320 0.000 0.000 0.296 2122 A C -0.888 176.501 177.584 -0.325 0.000 1.073 2122 A CA -0.928 50.743 52.037 -0.609 0.000 0.700 2122 A CB 1.388 19.578 19.000 -1.349 0.000 1.296 2122 A HN 1.058 nan 8.150 nan 0.000 0.405 2123 A N 2.299 124.988 122.820 -0.219 0.000 2.292 2123 A HA 0.647 4.968 4.320 0.000 0.000 0.319 2123 A C 0.165 177.692 177.584 -0.095 0.000 1.206 2123 A CA -0.533 51.436 52.037 -0.112 0.000 0.835 2123 A CB 0.238 19.191 19.000 -0.078 0.000 1.164 2123 A HN 0.817 nan 8.150 nan 0.000 0.505 2124 M N 1.921 121.497 119.600 -0.040 0.000 2.269 2124 M HA 0.112 4.592 4.480 0.000 0.000 0.350 2124 M C -0.048 176.241 176.300 -0.018 0.000 1.429 2124 M CA 0.634 55.926 55.300 -0.013 0.000 1.063 2124 M CB 0.071 32.694 32.600 0.037 0.000 1.841 2124 M HN 0.655 nan 8.290 nan 0.000 0.455 2125 K N 3.777 124.163 120.400 -0.022 0.000 2.604 2125 K HA 0.315 4.635 4.320 0.000 0.000 0.247 2125 K C -0.629 175.963 176.600 -0.013 0.000 0.956 2125 K CA -0.050 56.225 56.287 -0.020 0.000 0.896 2125 K CB 0.246 32.728 32.500 -0.031 0.000 1.131 2125 K HN 0.723 nan 8.250 nan 0.000 0.440 2126 N N 4.622 123.317 118.700 -0.008 0.000 2.727 2126 N HA -0.194 4.546 4.740 0.000 0.000 0.251 2126 N C -0.886 174.620 175.510 -0.006 0.000 1.040 2126 N CA 0.667 53.712 53.050 -0.008 0.000 0.712 2126 N CB -0.314 38.167 38.487 -0.010 0.000 0.912 2126 N HN 0.719 nan 8.380 nan 0.000 0.545 2127 Q N -4.263 115.538 119.800 0.002 0.000 2.460 2127 Q HA -0.193 4.147 4.340 0.000 0.000 0.248 2127 Q C -0.859 175.151 176.000 0.016 0.000 0.847 2127 Q CA 1.306 57.114 55.803 0.008 0.000 1.214 2127 Q CB -1.740 26.992 28.738 -0.011 0.000 1.523 2127 Q HN 0.463 nan 8.270 nan 0.000 0.602 2128 V N -0.318 119.600 119.914 0.007 0.000 2.623 2128 V HA 0.799 4.919 4.120 0.000 0.000 0.304 2128 V C -0.216 175.865 176.094 -0.021 0.000 1.054 2128 V CA -0.430 61.869 62.300 -0.001 0.000 0.882 2128 V CB 2.110 33.925 31.823 -0.014 0.000 1.002 2128 V HN 0.236 nan 8.190 nan 0.000 0.424 2129 A N 5.334 128.139 122.820 -0.025 0.000 2.256 2129 A HA 0.724 5.044 4.320 0.000 0.000 0.317 2129 A C -0.005 177.498 177.584 -0.135 0.000 1.318 2129 A CA -0.606 51.361 52.037 -0.116 0.000 0.894 2129 A CB 0.398 19.325 19.000 -0.121 0.000 1.165 2129 A HN 0.804 nan 8.150 nan 0.000 0.525 2130 R N 2.045 122.449 120.500 -0.159 0.000 2.207 2130 R HA 0.396 4.736 4.340 0.000 0.000 0.334 2130 R C -1.465 174.763 176.300 -0.119 0.000 1.013 2130 R CA -0.194 55.870 56.100 -0.061 0.000 0.858 2130 R CB 0.950 31.231 30.300 -0.032 0.000 1.094 2130 R HN 0.612 nan 8.270 nan 0.000 0.457 2131 F N 1.744 121.707 119.950 0.023 0.000 2.420 2131 F HA 0.113 4.640 4.527 0.000 0.000 0.352 2131 F C 1.008 176.828 175.800 0.033 0.000 1.108 2131 F CA -0.659 57.373 58.000 0.052 0.000 1.162 2131 F CB 0.630 39.709 39.000 0.130 0.000 1.118 2131 F HN 0.398 nan 8.300 nan 0.000 0.510 2132 N N 2.906 121.687 118.700 0.135 0.000 2.439 2132 N HA 0.106 4.846 4.740 0.000 0.000 0.243 2132 N C -0.753 174.814 175.510 0.095 0.000 1.088 2132 N CA 0.012 53.114 53.050 0.086 0.000 0.940 2132 N CB 0.025 38.532 38.487 0.034 0.000 1.180 2132 N HN 0.572 nan 8.380 nan 0.000 0.505 2133 D N 2.171 122.627 120.400 0.093 0.000 3.038 2133 D HA -0.238 4.403 4.640 0.000 0.000 0.229 2133 D C -1.186 175.145 176.300 0.052 0.000 1.182 2133 D CA 0.378 54.421 54.000 0.072 0.000 0.852 2133 D CB -0.734 40.100 40.800 0.058 0.000 0.932 2133 D HN 0.505 nan 8.370 nan 0.000 0.406 2134 L N 1.955 123.202 121.223 0.039 0.000 2.313 2134 L HA 0.534 4.875 4.340 0.000 0.000 0.282 2134 L C 0.086 176.874 176.870 -0.137 0.000 1.092 2134 L CA 0.179 54.968 54.840 -0.085 0.000 0.831 2134 L CB 0.712 42.661 42.059 -0.184 0.000 1.159 2134 L HN 0.249 nan 8.230 nan 0.000 0.442 2135 R N 3.985 124.388 120.500 -0.162 0.000 2.740 2135 R HA 0.512 4.853 4.340 0.000 0.000 0.282 2135 R C -1.314 174.874 176.300 -0.187 0.000 0.969 2135 R CA -0.294 55.778 56.100 -0.048 0.000 0.918 2135 R CB 1.395 31.726 30.300 0.051 0.000 1.175 2135 R HN 0.482 nan 8.270 nan 0.000 0.464 2136 F N 2.515 122.488 119.950 0.040 0.000 2.329 2136 F HA 0.173 4.700 4.527 0.000 0.000 0.362 2136 F C 1.209 177.053 175.800 0.073 0.000 1.113 2136 F CA -0.568 57.454 58.000 0.037 0.000 1.212 2136 F CB 0.588 39.641 39.000 0.088 0.000 1.509 2136 F HN 0.296 nan 8.300 nan 0.000 0.546 2137 V N 2.061 122.054 119.914 0.131 0.000 2.237 2137 V HA -0.157 3.964 4.120 0.000 0.000 0.245 2137 V C 1.828 178.005 176.094 0.138 0.000 1.046 2137 V CA 1.575 63.940 62.300 0.108 0.000 1.007 2137 V CB -1.007 30.842 31.823 0.043 0.000 0.638 2137 V HN 0.741 nan 8.190 nan 0.000 0.445 2138 G N 1.494 110.382 108.800 0.145 0.000 2.491 2138 G HA2 0.343 4.303 3.960 0.000 0.000 0.242 2138 G HA3 0.343 4.303 3.960 0.000 0.000 0.242 2138 G C 0.116 175.199 174.900 0.305 0.000 1.266 2138 G CA -0.441 44.771 45.100 0.188 0.000 0.844 2138 G HN 0.567 nan 8.290 nan 0.000 0.571 2139 R N 0.327 120.945 120.500 0.196 0.000 2.536 2139 R HA 0.412 4.752 4.340 0.000 0.000 0.279 2139 R C 0.807 177.055 176.300 -0.087 0.000 1.001 2139 R CA -0.004 56.136 56.100 0.066 0.000 1.027 2139 R CB 1.275 31.573 30.300 -0.003 0.000 1.096 2139 R HN 0.495 nan 8.270 nan 0.000 0.502 2140 S N 0.270 115.650 115.700 -0.532 0.000 2.456 2140 S HA 0.278 4.749 4.470 0.000 0.000 0.224 2140 S C 0.931 175.282 174.600 -0.416 0.000 1.035 2140 S CA 0.251 57.879 58.200 -0.953 0.000 0.940 2140 S CB -0.087 62.214 63.200 -1.497 0.000 0.799 2140 S HN 1.180 nan 8.310 nan 0.000 0.508 2141 G N 0.894 109.521 108.800 -0.288 0.000 2.381 2141 G HA2 0.096 4.057 3.960 0.000 0.000 0.672 2141 G HA3 0.096 4.057 3.960 0.000 0.000 0.672 2141 G C -0.551 174.256 174.900 -0.156 0.000 1.324 2141 G CA -0.766 44.233 45.100 -0.168 0.000 0.975 2141 G HN 0.072 nan 8.290 nan 0.000 0.593 2142 R N 0.244 120.690 120.500 -0.090 0.000 2.334 2142 R HA 0.267 4.608 4.340 0.000 0.000 0.220 2142 R C 1.762 178.029 176.300 -0.055 0.000 0.917 2142 R CA 1.042 57.108 56.100 -0.057 0.000 1.073 2142 R CB 0.234 30.519 30.300 -0.025 0.000 1.056 2142 R HN 0.954 nan 8.270 nan 0.000 0.506 2143 G N -0.479 108.275 108.800 -0.076 0.000 2.633 2143 G HA2 0.070 4.030 3.960 0.000 0.000 0.198 2143 G HA3 0.070 4.030 3.960 0.000 0.000 0.198 2143 G C 0.484 175.338 174.900 -0.077 0.000 1.198 2143 G CA -0.103 44.962 45.100 -0.060 0.000 0.685 2143 G HN -0.055 nan 8.290 nan 0.000 0.868 2144 K N 0.719 121.054 120.400 -0.110 0.000 2.132 2144 K HA 0.753 5.073 4.320 0.000 0.000 0.241 2144 K C -0.829 175.646 176.600 -0.208 0.000 1.000 2144 K CA -0.171 56.043 56.287 -0.122 0.000 0.911 2144 K CB 1.708 34.147 32.500 -0.102 0.000 1.093 2144 K HN 0.113 nan 8.250 nan 0.000 0.460 2145 S N -0.046 115.547 115.700 -0.179 0.000 2.627 2145 S HA 0.528 4.998 4.470 0.000 0.000 0.283 2145 S C -1.029 173.511 174.600 -0.100 0.000 1.127 2145 S CA -0.687 57.377 58.200 -0.226 0.000 0.863 2145 S CB 0.848 63.975 63.200 -0.121 0.000 1.121 2145 S HN 0.365 nan 8.310 nan 0.000 0.479 2146 F N 1.345 121.253 119.950 -0.070 0.000 2.385 2146 F HA 0.334 4.862 4.527 0.000 0.000 0.336 2146 F C 0.820 176.607 175.800 -0.022 0.000 1.100 2146 F CA -0.554 57.419 58.000 -0.045 0.000 1.116 2146 F CB 1.403 40.371 39.000 -0.054 0.000 1.166 2146 F HN 0.292 nan 8.300 nan 0.000 0.511 2147 T N 4.937 119.622 114.554 0.218 0.000 2.743 2147 T HA 0.281 4.631 4.350 0.000 0.000 0.292 2147 T C -0.660 174.084 174.700 0.074 0.000 0.972 2147 T CA -0.436 61.739 62.100 0.124 0.000 0.967 2147 T CB 0.872 69.795 68.868 0.091 0.000 0.926 2147 T HN 0.211 nan 8.240 nan 0.000 0.459 2148 L N 5.548 126.823 121.223 0.086 0.000 2.265 2148 L HA 0.544 4.884 4.340 0.000 0.000 0.288 2148 L C 0.501 177.390 176.870 0.032 0.000 1.058 2148 L CA 0.004 54.852 54.840 0.012 0.000 0.809 2148 L CB 0.535 42.560 42.059 -0.057 0.000 1.179 2148 L HN 0.752 nan 8.230 nan 0.000 0.429 2149 T N 2.471 117.008 114.554 -0.028 0.000 2.940 2149 T HA 0.725 5.076 4.350 0.000 0.000 0.288 2149 T C -0.401 174.270 174.700 -0.049 0.000 1.033 2149 T CA -0.726 61.364 62.100 -0.016 0.000 1.033 2149 T CB 1.691 70.541 68.868 -0.029 0.000 1.079 2149 T HN 0.380 nan 8.240 nan 0.000 0.496 2150 I N 1.165 121.706 120.570 -0.048 0.000 2.465 2150 I HA 0.488 4.658 4.170 0.000 0.000 0.291 2150 I C -0.336 175.672 176.117 -0.181 0.000 1.014 2150 I CA -0.244 61.007 61.300 -0.082 0.000 1.093 2150 I CB 2.422 40.394 38.000 -0.047 0.000 1.267 2150 I HN 0.868 nan 8.210 nan 0.000 0.431 2151 T N 5.904 120.327 114.554 -0.218 0.000 2.791 2151 T HA 0.509 4.859 4.350 0.000 0.000 0.288 2151 T C -0.734 173.629 174.700 -0.561 0.000 0.999 2151 T CA -0.423 61.419 62.100 -0.430 0.000 0.952 2151 T CB 1.067 69.640 68.868 -0.492 0.000 0.938 2151 T HN 0.177 nan 8.240 nan 0.000 0.444 2152 V N 4.570 124.128 119.914 -0.593 0.000 2.347 2152 V HA 0.357 4.478 4.120 0.000 0.000 0.280 2152 V C -0.314 175.543 176.094 -0.395 0.000 1.021 2152 V CA -0.747 61.293 62.300 -0.433 0.000 0.847 2152 V CB 0.522 32.021 31.823 -0.540 0.000 0.990 2152 V HN 0.872 nan 8.190 nan 0.000 0.444 2153 F N 3.813 123.751 119.950 -0.021 0.000 2.666 2153 F HA 0.205 4.732 4.527 0.000 0.000 0.362 2153 F C 1.533 177.347 175.800 0.024 0.000 1.190 2153 F CA -0.370 57.631 58.000 0.002 0.000 1.328 2153 F CB -0.336 38.663 39.000 -0.002 0.000 1.682 2153 F HN 0.585 nan 8.300 nan 0.000 0.623 2154 T N -2.629 111.998 114.554 0.121 0.000 2.814 2154 T HA 0.227 4.577 4.350 0.000 0.000 0.284 2154 T C -0.035 174.726 174.700 0.103 0.000 0.998 2154 T CA -0.953 61.218 62.100 0.118 0.000 0.935 2154 T CB 1.161 70.103 68.868 0.123 0.000 1.167 2154 T HN 0.170 nan 8.240 nan 0.000 0.545 2155 N N 2.420 121.169 118.700 0.081 0.000 2.564 2155 N HA 0.380 5.121 4.740 0.000 0.000 0.248 2155 N C -2.337 173.205 175.510 0.053 0.000 0.986 2155 N CA -1.458 51.632 53.050 0.067 0.000 0.921 2155 N CB 0.526 39.047 38.487 0.057 0.000 1.136 2155 N HN 0.628 nan 8.380 nan 0.000 0.509 2156 P HA 0.546 nan 4.420 nan 0.000 0.278 2156 P C -2.891 174.436 177.300 0.045 0.000 1.266 2156 P CA -1.270 61.860 63.100 0.050 0.000 0.807 2156 P CB 0.131 31.854 31.700 0.038 0.000 1.094 2157 P HA 0.185 nan 4.420 nan 0.000 0.269 2157 P C -0.624 176.634 177.300 -0.069 0.000 1.215 2157 P CA 0.188 63.257 63.100 -0.050 0.000 0.780 2157 P CB 0.379 32.026 31.700 -0.088 0.000 0.898 2158 Q N 0.168 119.891 119.800 -0.128 0.000 2.387 2158 Q HA 0.637 4.977 4.340 0.000 0.000 0.273 2158 Q C -1.028 174.857 176.000 -0.192 0.000 1.089 2158 Q CA -1.155 54.599 55.803 -0.082 0.000 0.824 2158 Q CB 2.428 31.202 28.738 0.060 0.000 1.367 2158 Q HN 0.266 nan 8.270 nan 0.000 0.443 2159 V N -2.041 117.804 119.914 -0.115 0.000 2.735 2159 V HA 1.034 5.154 4.120 0.000 0.000 0.310 2159 V C -0.943 175.116 176.094 -0.060 0.000 1.061 2159 V CA -0.706 61.518 62.300 -0.126 0.000 0.913 2159 V CB 1.349 33.119 31.823 -0.088 0.000 1.005 2159 V HN 0.889 nan 8.190 nan 0.000 0.428 2160 A N 2.512 125.295 122.820 -0.063 0.000 2.569 2160 A HA 0.963 5.283 4.320 0.000 0.000 0.290 2160 A C -0.354 177.252 177.584 0.037 0.000 1.136 2160 A CA -0.673 51.372 52.037 0.013 0.000 0.710 2160 A CB 2.082 21.112 19.000 0.051 0.000 1.303 2160 A HN 0.960 nan 8.150 nan 0.000 0.413 2161 T N 0.691 115.292 114.554 0.078 0.000 2.841 2161 T HA 0.476 4.826 4.350 0.000 0.000 0.283 2161 T C -0.971 173.838 174.700 0.182 0.000 1.000 2161 T CA -0.069 62.097 62.100 0.111 0.000 0.977 2161 T CB 0.806 69.725 68.868 0.085 0.000 0.979 2161 T HN 0.481 nan 8.240 nan 0.000 0.446 2162 Y N 3.443 123.797 120.300 0.091 0.000 2.610 2162 Y HA 0.028 4.578 4.550 0.000 0.000 0.332 2162 Y C 2.074 178.102 175.900 0.214 0.000 1.201 2162 Y CA -0.461 57.733 58.100 0.157 0.000 1.465 2162 Y CB 0.304 38.850 38.460 0.144 0.000 1.283 2162 Y HN 0.918 nan 8.280 nan 0.000 0.563 2163 H N 3.907 122.751 119.070 -0.375 0.000 2.492 2163 H HA -0.074 4.482 4.556 0.000 0.000 0.296 2163 H C 0.050 175.274 175.328 -0.174 0.000 1.095 2163 H CA 1.024 56.920 56.048 -0.254 0.000 1.281 2163 H CB 0.124 29.718 29.762 -0.281 0.000 1.374 2163 H HN 0.560 nan 8.280 nan 0.000 0.545 2164 R N 0.219 120.581 120.500 -0.231 0.000 2.764 2164 R HA 0.717 5.057 4.340 0.000 0.000 0.270 2164 R C -1.495 174.882 176.300 0.128 0.000 1.014 2164 R CA -0.638 55.367 56.100 -0.158 0.000 0.904 2164 R CB 1.355 31.413 30.300 -0.403 0.000 1.236 2164 R HN 0.081 nan 8.270 nan 0.000 0.466 2165 A N 1.761 124.617 122.820 0.059 0.000 2.304 2165 A HA 0.564 4.884 4.320 0.000 0.000 0.271 2165 A C -0.411 177.200 177.584 0.045 0.000 1.091 2165 A CA -0.804 51.279 52.037 0.077 0.000 0.812 2165 A CB 0.495 19.514 19.000 0.031 0.000 1.056 2165 A HN 0.719 nan 8.150 nan 0.000 0.489 2166 I N 0.505 121.075 120.570 -0.001 0.000 2.509 2166 I HA 0.465 4.635 4.170 0.000 0.000 0.293 2166 I C -0.332 175.667 176.117 -0.197 0.000 1.020 2166 I CA -0.687 60.544 61.300 -0.116 0.000 1.088 2166 I CB 1.488 39.327 38.000 -0.268 0.000 1.267 2166 I HN 0.698 nan 8.210 nan 0.000 0.430 2167 K N 8.064 128.304 120.400 -0.268 0.000 2.185 2167 K HA 0.527 4.847 4.320 0.000 0.000 0.269 2167 K C -1.362 174.937 176.600 -0.501 0.000 0.987 2167 K CA -0.657 55.366 56.287 -0.441 0.000 0.865 2167 K CB 1.024 33.209 32.500 -0.525 0.000 1.090 2167 K HN 0.492 nan 8.250 nan 0.000 0.450 2168 I N 4.448 124.741 120.570 -0.462 0.000 2.418 2168 I HA 0.230 4.400 4.170 0.000 0.000 0.287 2168 I C 0.007 175.984 176.117 -0.234 0.000 1.008 2168 I CA -0.461 60.683 61.300 -0.259 0.000 1.104 2168 I CB 1.124 39.095 38.000 -0.049 0.000 1.264 2168 I HN 0.764 nan 8.210 nan 0.000 0.438 2169 T N 1.694 116.164 114.554 -0.139 0.000 2.883 2169 T HA 0.553 4.904 4.350 0.000 0.000 0.296 2169 T C 1.103 175.793 174.700 -0.016 0.000 1.117 2169 T CA -0.658 61.404 62.100 -0.064 0.000 1.006 2169 T CB 2.140 71.005 68.868 -0.005 0.000 1.191 2169 T HN 0.097 nan 8.240 nan 0.000 0.508 2170 V N 1.114 121.020 119.914 -0.014 0.000 2.231 2170 V HA -0.181 3.939 4.120 0.000 0.000 0.248 2170 V C 2.394 178.468 176.094 -0.033 0.000 1.054 2170 V CA 2.222 64.512 62.300 -0.016 0.000 1.015 2170 V CB -0.684 31.131 31.823 -0.013 0.000 0.638 2170 V HN 0.921 nan 8.190 nan 0.000 0.444 2171 D N -0.258 120.126 120.400 -0.026 0.000 2.149 2171 D HA 0.154 4.795 4.640 0.000 0.000 0.201 2171 D C 1.310 177.563 176.300 -0.077 0.000 0.972 2171 D CA 1.460 55.430 54.000 -0.050 0.000 0.835 2171 D CB -0.092 40.683 40.800 -0.041 0.000 0.966 2171 D HN 0.561 nan 8.370 nan 0.000 0.476 2172 G N 1.326 110.127 108.800 0.001 0.000 2.615 2172 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 2172 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 2172 G C -2.440 172.359 174.900 -0.168 0.000 1.339 2172 G CA -0.301 44.814 45.100 0.025 0.000 0.884 2172 G HN 0.088 nan 8.290 nan 0.000 0.559 2173 P HA 0.000 nan 4.420 nan 0.000 0.216 2173 P CA 0.000 62.809 63.100 -0.486 0.000 0.800 2173 P CB 0.000 31.573 31.700 -0.211 0.000 0.726