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 2jcl_1_B DATA FIRST_RESID 2082 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP EKRWQDISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYHA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCWDY HIGLPADIKL VKMSWQT 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 2082 K HA 0.000 nan 4.320 nan 0.000 0.191 2082 K C 0.000 176.607 176.600 0.011 0.000 0.988 2082 K CA 0.000 56.346 56.287 0.099 0.000 0.838 2082 K CB 0.000 32.542 32.500 0.070 0.000 1.064 2083 L N 4.284 125.457 121.223 -0.084 0.000 2.456 2083 L HA 0.280 4.620 4.340 -0.000 0.000 0.277 2083 L C -0.427 176.398 176.870 -0.075 0.000 1.124 2083 L CA 0.595 55.257 54.840 -0.297 0.000 0.880 2083 L CB 0.320 41.912 42.059 -0.778 0.000 1.192 2083 L HN 0.449 nan 8.230 nan 0.000 0.463 2084 K N 3.987 124.363 120.400 -0.041 0.000 2.172 2084 K HA 0.097 4.417 4.320 -0.000 0.000 0.276 2084 K C 0.805 177.409 176.600 0.006 0.000 1.013 2084 K CA -0.705 55.581 56.287 -0.002 0.000 0.913 2084 K CB 1.723 34.214 32.500 -0.016 0.000 1.055 2084 K HN 0.560 nan 8.250 nan 0.000 0.461 2085 L N 3.330 124.543 121.223 -0.016 0.000 2.021 2085 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 2085 L C 1.531 178.214 176.870 -0.312 0.000 1.074 2085 L CA 2.086 56.827 54.840 -0.165 0.000 0.760 2085 L CB -0.863 41.136 42.059 -0.101 0.000 0.889 2085 L HN 0.707 nan 8.230 nan 0.000 0.433 2086 S N -1.771 113.834 115.700 -0.159 0.000 3.048 2086 S HA 0.018 4.487 4.470 -0.000 0.000 0.254 2086 S C 0.738 175.280 174.600 -0.097 0.000 1.084 2086 S CA 0.287 58.402 58.200 -0.142 0.000 1.195 2086 S CB -0.503 62.638 63.200 -0.100 0.000 0.870 2086 S HN 0.470 nan 8.310 nan 0.000 0.483 2087 D N 0.236 120.586 120.400 -0.083 0.000 2.461 2087 D HA 0.169 4.809 4.640 -0.000 0.000 0.266 2087 D C 1.355 177.730 176.300 0.125 0.000 1.085 2087 D CA 0.388 54.401 54.000 0.021 0.000 0.887 2087 D CB 0.154 40.983 40.800 0.047 0.000 1.309 2087 D HN 0.725 nan 8.370 nan 0.000 0.498 2088 W N -1.111 120.216 121.300 0.044 0.000 3.231 2088 W HA 0.349 5.009 4.660 -0.000 0.000 0.234 2088 W C -0.491 176.152 176.519 0.207 0.000 1.099 2088 W CA -0.285 57.121 57.345 0.101 0.000 1.467 2088 W CB 0.063 29.578 29.460 0.093 0.000 0.800 2088 W HN -0.238 nan 8.180 nan 0.000 0.739 2089 F N 4.664 124.108 119.950 -0.843 0.000 2.361 2089 F HA 0.422 4.948 4.527 -0.000 0.000 0.364 2089 F C -0.380 175.186 175.800 -0.390 0.000 1.120 2089 F CA -1.405 56.081 58.000 -0.857 0.000 1.102 2089 F CB 0.606 38.629 39.000 -1.628 0.000 1.183 2089 F HN -0.241 nan 8.300 nan 0.000 0.476 2090 N N 8.528 126.847 118.700 -0.634 0.000 2.800 2090 N HA 0.336 5.076 4.740 -0.000 0.000 0.240 2090 N C -2.054 173.079 175.510 -0.629 0.000 1.096 2090 N CA -2.596 50.150 53.050 -0.507 0.000 0.877 2090 N CB 1.143 39.496 38.487 -0.223 0.000 1.138 2090 N HN 0.217 nan 8.380 nan 0.000 0.509 2091 P HA -0.134 nan 4.420 nan 0.000 0.218 2091 P C 1.175 178.377 177.300 -0.163 0.000 1.146 2091 P CA 0.728 63.510 63.100 -0.531 0.000 0.813 2091 P CB 0.037 31.561 31.700 -0.294 0.000 0.778 2092 F N 1.161 120.948 119.950 -0.272 0.000 2.546 2092 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 2092 F C 1.792 177.496 175.800 -0.160 0.000 1.120 2092 F CA 1.000 58.893 58.000 -0.179 0.000 1.456 2092 F CB -0.273 38.636 39.000 -0.152 0.000 1.088 2092 F HN -0.194 nan 8.300 nan 0.000 0.572 2093 K N 0.050 120.393 120.400 -0.095 0.000 2.459 2093 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 2093 K C 0.009 176.512 176.600 -0.162 0.000 1.030 2093 K CA 0.393 56.600 56.287 -0.133 0.000 1.026 2093 K CB 0.211 32.651 32.500 -0.100 0.000 0.809 2093 K HN 0.099 nan 8.250 nan 0.000 0.504 2094 R N 0.534 120.923 120.500 -0.184 0.000 2.850 2094 R HA 0.173 4.512 4.340 -0.000 0.000 0.266 2094 R C -2.406 173.748 176.300 -0.244 0.000 1.782 2094 R CA -1.241 54.725 56.100 -0.223 0.000 1.310 2094 R CB 1.280 31.442 30.300 -0.231 0.000 1.337 2094 R HN -0.109 nan 8.270 nan 0.000 0.546 2095 P HA 0.047 nan 4.420 nan 0.000 0.239 2095 P C 1.026 178.209 177.300 -0.195 0.000 1.188 2095 P CA 0.146 63.121 63.100 -0.208 0.000 0.794 2095 P CB 0.578 32.131 31.700 -0.246 0.000 0.937 2096 E N 0.465 120.529 120.200 -0.228 0.000 2.271 2096 E HA -0.175 4.175 4.350 -0.000 0.000 0.209 2096 E C 0.546 176.999 176.600 -0.246 0.000 1.046 2096 E CA 1.286 57.549 56.400 -0.227 0.000 0.840 2096 E CB -0.021 29.517 29.700 -0.271 0.000 0.738 2096 E HN 0.165 nan 8.360 nan 0.000 0.470 2097 V N -4.247 115.463 119.914 -0.340 0.000 3.165 2097 V HA 0.433 4.553 4.120 -0.000 0.000 0.309 2097 V C -0.284 175.724 176.094 -0.143 0.000 1.267 2097 V CA -1.117 60.967 62.300 -0.359 0.000 1.067 2097 V CB 1.701 32.854 31.823 -1.116 0.000 1.082 2097 V HN -0.195 nan 8.190 nan 0.000 0.451 2098 V N 1.407 121.392 119.914 0.117 0.000 2.427 2098 V HA 0.405 4.525 4.120 -0.000 0.000 0.268 2098 V C 1.336 177.655 176.094 0.375 0.000 1.046 2098 V CA 0.749 63.211 62.300 0.271 0.000 0.970 2098 V CB -0.122 31.956 31.823 0.425 0.000 1.001 2098 V HN 1.187 nan 8.190 nan 0.000 0.476 2099 T N 0.725 115.441 114.554 0.270 0.000 2.955 2099 T HA 0.368 4.718 4.350 -0.000 0.000 0.251 2099 T C 0.488 175.404 174.700 0.359 0.000 1.002 2099 T CA -0.096 62.240 62.100 0.393 0.000 0.970 2099 T CB 0.472 69.496 68.868 0.259 0.000 1.091 2099 T HN 0.327 nan 8.240 nan 0.000 0.495 2100 M N 3.565 123.291 119.600 0.211 0.000 2.393 2100 M HA 0.411 4.890 4.480 -0.000 0.000 0.316 2100 M C -0.247 176.066 176.300 0.020 0.000 1.087 2100 M CA -0.459 54.903 55.300 0.103 0.000 0.937 2100 M CB 1.989 34.644 32.600 0.092 0.000 1.668 2100 M HN 0.334 nan 8.290 nan 0.000 0.438 2101 T N -0.348 114.092 114.554 -0.190 0.000 2.899 2101 T HA 0.291 4.640 4.350 -0.000 0.000 0.295 2101 T C 0.997 175.534 174.700 -0.272 0.000 1.033 2101 T CA -0.595 61.289 62.100 -0.361 0.000 1.084 2101 T CB 0.763 68.801 68.868 -1.382 0.000 0.979 2101 T HN 0.749 nan 8.240 nan 0.000 0.532 2102 K N 0.471 120.834 120.400 -0.062 0.000 2.360 2102 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 2102 K C 1.167 177.866 176.600 0.164 0.000 1.046 2102 K CA 1.189 57.528 56.287 0.087 0.000 0.940 2102 K CB -0.483 32.111 32.500 0.156 0.000 0.748 2102 K HN 0.909 nan 8.250 nan 0.000 0.465 2103 W N 1.310 122.696 121.300 0.143 0.000 3.391 2103 W HA 0.369 5.029 4.660 -0.000 0.000 0.372 2103 W C -0.806 175.778 176.519 0.108 0.000 1.171 2103 W CA -0.950 56.464 57.345 0.114 0.000 1.862 2103 W CB 0.074 29.602 29.460 0.114 0.000 1.048 2103 W HN -0.122 nan 8.180 nan 0.000 0.726 2104 K N -0.188 120.155 120.400 -0.094 0.000 3.192 2104 K HA -0.156 4.164 4.320 -0.000 0.000 0.278 2104 K C 0.037 176.574 176.600 -0.105 0.000 1.164 2104 K CA 0.823 57.077 56.287 -0.055 0.000 0.816 2104 K CB -1.812 30.718 32.500 0.050 0.000 1.256 2104 K HN 0.431 nan 8.250 nan 0.000 0.497 2105 A N 1.259 123.882 122.820 -0.327 0.000 2.330 2105 A HA 0.651 4.971 4.320 -0.000 0.000 0.327 2105 A C -2.330 175.116 177.584 -0.230 0.000 1.155 2105 A CA -1.513 50.391 52.037 -0.221 0.000 0.803 2105 A CB 0.938 19.835 19.000 -0.171 0.000 1.208 2105 A HN -0.067 nan 8.150 nan 0.000 0.477 2106 P HA 0.237 nan 4.420 nan 0.000 0.272 2106 P C -0.653 176.464 177.300 -0.303 0.000 1.223 2106 P CA 0.001 62.840 63.100 -0.435 0.000 0.784 2106 P CB 1.047 32.204 31.700 -0.905 0.000 0.923 2107 V N 3.781 123.612 119.914 -0.139 0.000 2.304 2107 V HA 0.078 4.198 4.120 -0.000 0.000 0.278 2107 V C 0.354 176.508 176.094 0.101 0.000 1.018 2107 V CA -0.773 61.494 62.300 -0.055 0.000 0.814 2107 V CB 1.542 33.402 31.823 0.062 0.000 1.021 2107 V HN 0.254 nan 8.190 nan 0.000 0.440 2108 V N 5.178 125.041 119.914 -0.085 0.000 2.421 2108 V HA 0.143 4.263 4.120 -0.000 0.000 0.271 2108 V C -0.138 176.031 176.094 0.125 0.000 1.031 2108 V CA 0.024 62.404 62.300 0.132 0.000 1.032 2108 V CB -0.201 31.578 31.823 -0.072 0.000 1.009 2108 V HN 0.790 nan 8.190 nan 0.000 0.477 2109 W N 2.267 123.774 121.300 0.345 0.000 2.578 2109 W HA 0.553 5.213 4.660 -0.000 0.000 0.364 2109 W C 0.443 177.196 176.519 0.390 0.000 1.144 2109 W CA -0.866 56.644 57.345 0.275 0.000 1.242 2109 W CB 0.698 30.250 29.460 0.154 0.000 1.382 2109 W HN 0.456 nan 8.180 nan 0.000 0.625 2110 E N 0.465 120.995 120.200 0.550 0.000 2.413 2110 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 2110 E C 1.099 177.869 176.600 0.283 0.000 1.015 2110 E CA 1.903 58.578 56.400 0.459 0.000 0.916 2110 E CB 0.473 30.308 29.700 0.226 0.000 0.947 2110 E HN 0.633 nan 8.360 nan 0.000 0.440 2111 G N 2.852 111.697 108.800 0.076 0.000 2.383 2111 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.229 2111 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.229 2111 G C 1.207 176.068 174.900 -0.066 0.000 1.089 2111 G CA 1.185 46.246 45.100 -0.066 0.000 0.640 2111 G HN 0.883 nan 8.290 nan 0.000 0.510 2112 T N -0.907 113.725 114.554 0.129 0.000 2.904 2112 T HA 0.218 4.568 4.350 -0.000 0.000 0.267 2112 T C 1.326 176.153 174.700 0.213 0.000 1.059 2112 T CA 1.470 63.625 62.100 0.091 0.000 1.137 2112 T CB -0.357 68.644 68.868 0.221 0.000 0.879 2112 T HN 1.388 nan 8.240 nan 0.000 0.467 2113 Y N 1.190 121.720 120.300 0.383 0.000 2.304 2113 Y HA 0.626 5.176 4.550 -0.000 0.000 0.328 2113 Y C 0.098 176.208 175.900 0.350 0.000 1.123 2113 Y CA -1.992 56.441 58.100 0.555 0.000 1.218 2113 Y CB 0.396 39.196 38.460 0.567 0.000 1.207 2113 Y HN -0.124 nan 8.280 nan 0.000 0.495 2114 N N 4.453 123.404 118.700 0.417 0.000 2.767 2114 N HA 0.085 4.825 4.740 -0.000 0.000 0.238 2114 N C 0.788 176.475 175.510 0.295 0.000 1.083 2114 N CA -0.226 52.958 53.050 0.224 0.000 0.964 2114 N CB 0.248 38.852 38.487 0.195 0.000 1.252 2114 N HN 0.970 nan 8.380 nan 0.000 0.512 2115 R N 2.552 123.233 120.500 0.302 0.000 2.189 2115 R HA -0.051 4.289 4.340 -0.000 0.000 0.223 2115 R C 1.522 177.944 176.300 0.202 0.000 1.092 2115 R CA 1.252 57.544 56.100 0.320 0.000 0.989 2115 R CB 0.077 30.618 30.300 0.401 0.000 0.876 2115 R HN 0.513 nan 8.270 nan 0.000 0.457 2116 A N 0.611 123.521 122.820 0.150 0.000 1.849 2116 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 2116 A C 2.211 179.872 177.584 0.128 0.000 1.202 2116 A CA 2.002 54.109 52.037 0.116 0.000 0.629 2116 A CB -0.943 18.106 19.000 0.082 0.000 0.834 2116 A HN 0.200 nan 8.150 nan 0.000 0.447 2117 V N 0.228 120.222 119.914 0.133 0.000 2.252 2117 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 2117 V C 2.623 178.794 176.094 0.128 0.000 1.056 2117 V CA 2.214 64.590 62.300 0.126 0.000 1.022 2117 V CB -0.918 30.988 31.823 0.138 0.000 0.641 2117 V HN 0.567 nan 8.190 nan 0.000 0.445 2118 L N -0.492 120.805 121.223 0.123 0.000 1.994 2118 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 2118 L C 2.522 179.526 176.870 0.224 0.000 1.071 2118 L CA 1.974 56.857 54.840 0.072 0.000 0.745 2118 L CB -0.926 41.149 42.059 0.027 0.000 0.892 2118 L HN 0.387 nan 8.230 nan 0.000 0.431 2119 D N 0.114 120.669 120.400 0.260 0.000 2.149 2119 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 2119 D C 1.850 178.326 176.300 0.293 0.000 1.001 2119 D CA 1.964 56.174 54.000 0.350 0.000 0.849 2119 D CB -0.051 40.893 40.800 0.240 0.000 0.939 2119 D HN 0.358 nan 8.370 nan 0.000 0.449 2120 N N -0.626 118.186 118.700 0.186 0.000 2.251 2120 N HA -0.187 4.553 4.740 -0.000 0.000 0.181 2120 N C 1.902 177.493 175.510 0.134 0.000 1.019 2120 N CA 0.758 53.889 53.050 0.133 0.000 0.862 2120 N CB -0.472 38.073 38.487 0.097 0.000 0.992 2120 N HN 0.147 nan 8.380 nan 0.000 0.429 2121 Y N 0.349 120.640 120.300 -0.016 0.000 2.053 2121 Y HA -0.316 4.234 4.550 -0.000 0.000 0.277 2121 Y C 1.621 177.464 175.900 -0.095 0.000 1.159 2121 Y CA 2.124 60.153 58.100 -0.119 0.000 1.125 2121 Y CB -0.908 37.382 38.460 -0.282 0.000 0.969 2121 Y HN 0.203 nan 8.280 nan 0.000 0.492 2122 Y N -0.241 120.039 120.300 -0.034 0.000 2.181 2122 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 2122 Y C 2.755 178.650 175.900 -0.008 0.000 1.146 2122 Y CA 1.002 59.016 58.100 -0.142 0.000 1.164 2122 Y CB -0.888 37.503 38.460 -0.116 0.000 0.982 2122 Y HN 0.276 nan 8.280 nan 0.000 0.515 2123 A N 0.516 123.519 122.820 0.305 0.000 1.927 2123 A HA -0.300 4.019 4.320 -0.000 0.000 0.220 2123 A C 2.130 179.758 177.584 0.072 0.000 1.185 2123 A CA 2.216 54.375 52.037 0.203 0.000 0.639 2123 A CB -0.614 18.447 19.000 0.102 0.000 0.820 2123 A HN 0.439 nan 8.150 nan 0.000 0.451 2124 K N -1.198 119.207 120.400 0.009 0.000 2.057 2124 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 2124 K C 2.218 178.784 176.600 -0.057 0.000 1.049 2124 K CA 1.591 57.859 56.287 -0.031 0.000 0.931 2124 K CB -0.137 32.334 32.500 -0.049 0.000 0.714 2124 K HN 0.592 nan 8.250 nan 0.000 0.440 2125 Q N 0.893 120.622 119.800 -0.119 0.000 2.515 2125 Q HA -0.039 4.301 4.340 -0.000 0.000 0.212 2125 Q C -0.585 175.411 176.000 -0.006 0.000 0.970 2125 Q CA 0.472 56.217 55.803 -0.096 0.000 0.941 2125 Q CB 0.160 28.793 28.738 -0.176 0.000 0.998 2125 Q HN 0.037 nan 8.270 nan 0.000 0.518 2126 K N 0.750 121.167 120.400 0.028 0.000 3.451 2126 K HA -0.203 4.116 4.320 -0.000 0.000 0.273 2126 K C -0.781 175.854 176.600 0.059 0.000 0.944 2126 K CA 0.410 56.726 56.287 0.048 0.000 0.734 2126 K CB -1.911 30.604 32.500 0.024 0.000 1.437 2126 K HN 0.347 nan 8.250 nan 0.000 0.454 2127 I N -2.373 118.251 120.570 0.090 0.000 2.499 2127 I HA 0.289 4.459 4.170 -0.000 0.000 0.296 2127 I C 0.315 176.466 176.117 0.057 0.000 0.992 2127 I CA 0.038 61.380 61.300 0.069 0.000 1.297 2127 I CB 1.688 39.751 38.000 0.105 0.000 1.410 2127 I HN -0.058 nan 8.210 nan 0.000 0.507 2128 T N 5.345 119.925 114.554 0.044 0.000 2.797 2128 T HA 0.603 4.953 4.350 -0.000 0.000 0.279 2128 T C -0.281 174.459 174.700 0.067 0.000 0.991 2128 T CA -0.520 61.606 62.100 0.042 0.000 0.979 2128 T CB 1.423 70.316 68.868 0.042 0.000 0.943 2128 T HN 0.473 nan 8.240 nan 0.000 0.444 2129 V N 2.466 122.416 119.914 0.060 0.000 2.427 2129 V HA 0.766 4.886 4.120 -0.000 0.000 0.286 2129 V C 0.788 177.032 176.094 0.249 0.000 1.034 2129 V CA -0.809 61.586 62.300 0.158 0.000 0.893 2129 V CB 1.536 33.392 31.823 0.055 0.000 0.982 2129 V HN 1.010 nan 8.190 nan 0.000 0.452 2130 G N 3.378 112.388 108.800 0.350 0.000 2.400 2130 G HA2 0.671 4.631 3.960 -0.000 0.000 0.333 2130 G HA3 0.671 4.631 3.960 -0.000 0.000 0.333 2130 G C -1.416 173.759 174.900 0.459 0.000 1.143 2130 G CA -0.503 44.855 45.100 0.431 0.000 0.914 2130 G HN 0.714 nan 8.290 nan 0.000 0.480 2131 L N 1.441 122.883 121.223 0.364 0.000 2.409 2131 L HA 0.757 5.097 4.340 -0.000 0.000 0.272 2131 L C 0.047 177.116 176.870 0.331 0.000 0.980 2131 L CA -0.634 54.345 54.840 0.231 0.000 0.826 2131 L CB 2.172 44.087 42.059 -0.239 0.000 1.268 2131 L HN 0.578 nan 8.230 nan 0.000 0.407 2132 T N 2.479 117.155 114.554 0.203 0.000 2.770 2132 T HA 0.644 4.994 4.350 -0.000 0.000 0.297 2132 T C -0.549 174.138 174.700 -0.022 0.000 0.997 2132 T CA -0.600 61.564 62.100 0.106 0.000 0.949 2132 T CB 1.053 69.914 68.868 -0.011 0.000 0.941 2132 T HN 0.694 nan 8.240 nan 0.000 0.457 2133 V N 5.149 125.001 119.914 -0.103 0.000 2.513 2133 V HA 0.751 4.871 4.120 -0.000 0.000 0.299 2133 V C -1.468 174.436 176.094 -0.317 0.000 1.035 2133 V CA -1.168 60.960 62.300 -0.287 0.000 0.889 2133 V CB 1.244 32.743 31.823 -0.541 0.000 0.988 2133 V HN 0.900 nan 8.190 nan 0.000 0.440 2134 F N 4.667 124.454 119.950 -0.272 0.000 2.443 2134 F HA 0.823 5.350 4.527 -0.000 0.000 0.335 2134 F C 0.437 176.111 175.800 -0.211 0.000 1.104 2134 F CA -0.135 57.742 58.000 -0.204 0.000 1.013 2134 F CB 2.112 40.992 39.000 -0.200 0.000 1.136 2134 F HN 0.672 nan 8.300 nan 0.000 0.470 2135 A N 3.102 125.947 122.820 0.042 0.000 2.375 2135 A HA 0.761 5.081 4.320 -0.000 0.000 0.295 2135 A C -1.513 176.108 177.584 0.063 0.000 1.066 2135 A CA -0.696 51.365 52.037 0.039 0.000 0.722 2135 A CB 1.034 20.046 19.000 0.021 0.000 1.206 2135 A HN 0.715 nan 8.150 nan 0.000 0.435 2136 V N 0.861 120.824 119.914 0.082 0.000 2.588 2136 V HA 0.948 5.068 4.120 -0.000 0.000 0.304 2136 V C 0.718 176.892 176.094 0.133 0.000 1.042 2136 V CA 0.104 62.445 62.300 0.068 0.000 0.877 2136 V CB 0.460 32.289 31.823 0.010 0.000 0.996 2136 V HN 2.687 nan 8.190 nan 0.000 0.425 2137 G N 4.419 113.253 108.800 0.057 0.000 2.564 2137 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.273 2137 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.273 2137 G C 0.839 175.753 174.900 0.023 0.000 1.242 2137 G CA 0.598 45.719 45.100 0.034 0.000 0.951 2137 G HN 0.939 nan 8.290 nan 0.000 0.564 2138 R N -1.095 119.379 120.500 -0.043 0.000 2.178 2138 R HA -0.202 4.137 4.340 -0.000 0.000 0.257 2138 R C 2.282 178.454 176.300 -0.213 0.000 1.163 2138 R CA 2.578 58.546 56.100 -0.220 0.000 0.981 2138 R CB -1.055 29.073 30.300 -0.286 0.000 0.878 2138 R HN 0.657 nan 8.270 nan 0.000 0.454 2139 Y N 0.955 121.272 120.300 0.029 0.000 2.181 2139 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 2139 Y C 2.419 178.381 175.900 0.104 0.000 1.179 2139 Y CA 1.521 59.718 58.100 0.163 0.000 1.179 2139 Y CB -0.470 38.102 38.460 0.188 0.000 0.973 2139 Y HN 0.023 nan 8.280 nan 0.000 0.519 2140 I N -0.366 120.295 120.570 0.151 0.000 2.058 2140 I HA -0.326 3.844 4.170 -0.000 0.000 0.235 2140 I C 2.240 178.370 176.117 0.022 0.000 1.053 2140 I CA 1.641 62.983 61.300 0.070 0.000 1.313 2140 I CB -0.525 37.481 38.000 0.011 0.000 1.039 2140 I HN 0.105 nan 8.210 nan 0.000 0.396 2141 E N 0.326 120.484 120.200 -0.071 0.000 2.021 2141 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 2141 E C 1.948 178.505 176.600 -0.070 0.000 1.015 2141 E CA 1.711 58.051 56.400 -0.100 0.000 0.824 2141 E CB -0.650 28.937 29.700 -0.188 0.000 0.762 2141 E HN 0.481 nan 8.360 nan 0.000 0.454 2142 H N -1.429 117.514 119.070 -0.212 0.000 2.394 2142 H HA -0.240 4.316 4.556 -0.000 0.000 0.289 2142 H C 1.719 176.881 175.328 -0.276 0.000 1.082 2142 H CA 2.002 57.800 56.048 -0.416 0.000 1.140 2142 H CB -0.232 29.007 29.762 -0.871 0.000 1.390 2142 H HN 0.193 nan 8.280 nan 0.000 0.579 2143 Y N -1.450 118.983 120.300 0.222 0.000 2.414 2143 Y HA -0.064 4.486 4.550 -0.000 0.000 0.248 2143 Y C 2.164 178.151 175.900 0.144 0.000 1.054 2143 Y CA -0.162 58.043 58.100 0.175 0.000 1.156 2143 Y CB -0.723 37.854 38.460 0.195 0.000 1.051 2143 Y HN 0.069 nan 8.280 nan 0.000 0.485 2144 L N 0.880 122.290 121.223 0.312 0.000 2.542 2144 L HA -0.506 3.834 4.340 -0.000 0.000 0.239 2144 L C 2.198 179.204 176.870 0.227 0.000 1.492 2144 L CA 2.748 57.699 54.840 0.184 0.000 0.776 2144 L CB -1.455 40.656 42.059 0.086 0.000 1.200 2144 L HN 0.594 nan 8.230 nan 0.000 0.399 2145 E N -0.864 119.427 120.200 0.151 0.000 2.063 2145 E HA -0.341 4.009 4.350 -0.000 0.000 0.221 2145 E C 2.013 178.701 176.600 0.148 0.000 1.052 2145 E CA 2.159 58.631 56.400 0.121 0.000 0.891 2145 E CB -0.600 29.151 29.700 0.085 0.000 0.792 2145 E HN 0.667 nan 8.360 nan 0.000 0.482 2146 E N -0.668 119.632 120.200 0.167 0.000 2.136 2146 E HA -0.273 4.077 4.350 -0.000 0.000 0.208 2146 E C 1.851 178.559 176.600 0.180 0.000 1.035 2146 E CA 1.679 58.179 56.400 0.166 0.000 0.838 2146 E CB -0.372 29.452 29.700 0.207 0.000 0.748 2146 E HN 0.411 nan 8.360 nan 0.000 0.459 2147 F N 0.994 120.995 119.950 0.085 0.000 2.010 2147 F HA -0.255 4.271 4.527 -0.000 0.000 0.296 2147 F C 2.114 177.910 175.800 -0.006 0.000 1.146 2147 F CA 1.780 59.811 58.000 0.052 0.000 1.181 2147 F CB -0.476 38.528 39.000 0.007 0.000 0.965 2147 F HN -0.061 nan 8.300 nan 0.000 0.480 2148 L N -0.384 120.928 121.223 0.148 0.000 2.043 2148 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 2148 L C 2.556 179.249 176.870 -0.294 0.000 1.075 2148 L CA 2.031 56.731 54.840 -0.233 0.000 0.752 2148 L CB -1.284 40.751 42.059 -0.039 0.000 0.891 2148 L HN 0.339 nan 8.230 nan 0.000 0.432 2149 T N -1.266 113.230 114.554 -0.098 0.000 2.867 2149 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 2149 T C 2.049 176.667 174.700 -0.137 0.000 1.057 2149 T CA 1.475 63.524 62.100 -0.086 0.000 1.136 2149 T CB -0.063 68.798 68.868 -0.012 0.000 0.874 2149 T HN 0.557 nan 8.240 nan 0.000 0.466 2150 S N 0.126 115.755 115.700 -0.118 0.000 2.478 2150 S HA 0.310 4.780 4.470 -0.000 0.000 0.222 2150 S C 2.300 176.747 174.600 -0.255 0.000 1.008 2150 S CA 0.719 58.854 58.200 -0.109 0.000 0.928 2150 S CB -0.222 63.053 63.200 0.125 0.000 0.781 2150 S HN 0.465 nan 8.310 nan 0.000 0.518 2151 A N 2.359 124.932 122.820 -0.410 0.000 1.968 2151 A HA 0.019 4.338 4.320 -0.000 0.000 0.217 2151 A C 2.047 179.505 177.584 -0.211 0.000 1.169 2151 A CA 1.469 53.053 52.037 -0.756 0.000 0.638 2151 A CB -1.163 17.344 19.000 -0.822 0.000 0.812 2151 A HN 0.649 nan 8.150 nan 0.000 0.446 2152 N N -0.266 118.349 118.700 -0.142 0.000 2.223 2152 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 2152 N C 1.668 177.127 175.510 -0.086 0.000 1.016 2152 N CA 1.896 54.966 53.050 0.034 0.000 0.863 2152 N CB -0.202 38.266 38.487 -0.031 0.000 0.983 2152 N HN 0.510 nan 8.380 nan 0.000 0.429 2153 K N -1.424 118.830 120.400 -0.243 0.000 2.044 2153 K HA -0.057 4.262 4.320 -0.000 0.000 0.204 2153 K C 1.057 177.512 176.600 -0.241 0.000 1.049 2153 K CA 1.051 57.134 56.287 -0.339 0.000 0.945 2153 K CB 0.036 32.156 32.500 -0.633 0.000 0.724 2153 K HN 0.378 nan 8.250 nan 0.000 0.440 2154 H N -2.094 116.895 119.070 -0.134 0.000 2.681 2154 H HA 0.058 4.614 4.556 -0.000 0.000 0.268 2154 H C -0.350 174.888 175.328 -0.150 0.000 0.967 2154 H CA -0.272 55.706 56.048 -0.116 0.000 1.233 2154 H CB -0.006 29.732 29.762 -0.040 0.000 1.445 2154 H HN 0.014 nan 8.280 nan 0.000 0.494 2155 F N 3.919 123.625 119.950 -0.407 0.000 2.462 2155 F HA 0.153 4.679 4.527 -0.001 0.000 0.360 2155 F C 0.616 176.339 175.800 -0.128 0.000 1.134 2155 F CA -0.506 57.264 58.000 -0.385 0.000 1.148 2155 F CB 0.059 38.726 39.000 -0.555 0.000 1.147 2155 F HN 0.042 nan 8.300 nan 0.000 0.550 2156 M N 5.175 124.526 119.600 -0.415 0.000 2.253 2156 M HA -0.190 4.289 4.480 -0.000 0.000 0.195 2156 M C -0.441 175.831 176.300 -0.046 0.000 0.512 2156 M CA 0.201 55.304 55.300 -0.328 0.000 0.442 2156 M CB -2.751 29.457 32.600 -0.653 0.000 1.189 2156 M HN 0.156 nan 8.290 nan 0.000 0.923 2157 V N 0.635 120.550 119.914 0.002 0.000 2.720 2157 V HA 0.276 4.395 4.120 -0.000 0.000 0.307 2157 V C 1.743 177.825 176.094 -0.020 0.000 1.071 2157 V CA 1.781 64.085 62.300 0.006 0.000 1.199 2157 V CB 0.879 32.718 31.823 0.028 0.000 0.900 2157 V HN 1.073 nan 8.190 nan 0.000 0.494 2158 G N 3.428 112.163 108.800 -0.108 0.000 2.160 2158 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 2158 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 2158 G C -0.081 174.473 174.900 -0.577 0.000 1.022 2158 G CA 0.130 45.066 45.100 -0.273 0.000 0.741 2158 G HN 0.898 nan 8.290 nan 0.000 0.508 2159 H N -1.194 117.834 119.070 -0.069 0.000 3.038 2159 H HA 0.296 4.852 4.556 -0.000 0.000 0.362 2159 H C -2.781 172.491 175.328 -0.094 0.000 1.167 2159 H CA -1.717 54.287 56.048 -0.073 0.000 1.197 2159 H CB 2.080 31.785 29.762 -0.094 0.000 1.840 2159 H HN -0.001 nan 8.280 nan 0.000 0.540 2160 P HA -0.001 nan 4.420 nan 0.000 0.261 2160 P C -0.478 176.793 177.300 -0.048 0.000 1.183 2160 P CA 0.251 63.337 63.100 -0.023 0.000 0.761 2160 P CB 0.570 32.268 31.700 -0.004 0.000 0.785 2161 V N 5.996 125.823 119.914 -0.144 0.000 2.735 2161 V HA 0.429 4.549 4.120 -0.000 0.000 0.310 2161 V C 0.045 175.914 176.094 -0.375 0.000 1.061 2161 V CA -0.635 61.539 62.300 -0.211 0.000 0.913 2161 V CB 2.210 33.878 31.823 -0.257 0.000 1.005 2161 V HN 0.362 nan 8.190 nan 0.000 0.428 2162 I N 4.247 124.610 120.570 -0.344 0.000 2.378 2162 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 2162 I C -0.936 174.857 176.117 -0.540 0.000 0.992 2162 I CA -0.280 60.721 61.300 -0.498 0.000 1.154 2162 I CB 1.550 39.219 38.000 -0.551 0.000 1.315 2162 I HN 0.460 nan 8.210 nan 0.000 0.448 2163 F N 5.974 125.789 119.950 -0.225 0.000 2.390 2163 F HA 0.297 4.823 4.527 -0.001 0.000 0.361 2163 F C -0.353 175.379 175.800 -0.113 0.000 1.124 2163 F CA -0.590 57.368 58.000 -0.070 0.000 1.149 2163 F CB 0.432 39.489 39.000 0.095 0.000 1.160 2163 F HN 0.322 nan 8.300 nan 0.000 0.501 2164 Y N 4.589 125.061 120.300 0.287 0.000 2.404 2164 Y HA 0.456 5.006 4.550 0.000 0.000 0.344 2164 Y C -0.020 175.921 175.900 0.069 0.000 0.970 2164 Y CA -0.779 57.438 58.100 0.195 0.000 1.180 2164 Y CB 0.468 39.049 38.460 0.201 0.000 1.138 2164 Y HN 0.355 nan 8.280 nan 0.000 0.510 2165 I N 4.858 125.514 120.570 0.143 0.000 2.330 2165 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 2165 I C -0.567 175.482 176.117 -0.114 0.000 1.001 2165 I CA -0.578 60.700 61.300 -0.037 0.000 1.193 2165 I CB 0.906 38.859 38.000 -0.079 0.000 1.345 2165 I HN 0.469 nan 8.210 nan 0.000 0.461 2166 M N 7.867 127.256 119.600 -0.351 0.000 2.113 2166 M HA 0.457 4.936 4.480 -0.000 0.000 0.352 2166 M C -0.356 175.826 176.300 -0.197 0.000 1.170 2166 M CA -0.416 54.654 55.300 -0.383 0.000 1.053 2166 M CB 1.384 33.386 32.600 -0.997 0.000 1.601 2166 M HN 0.455 nan 8.290 nan 0.000 0.459 2167 V N 0.269 120.141 119.914 -0.070 0.000 3.102 2167 V HA 0.718 4.837 4.120 -0.000 0.000 0.312 2167 V C -0.090 176.004 176.094 0.000 0.000 1.135 2167 V CA -0.785 61.500 62.300 -0.026 0.000 1.022 2167 V CB 2.030 33.825 31.823 -0.048 0.000 1.056 2167 V HN 0.827 nan 8.190 nan 0.000 0.436 2168 D N 0.106 120.504 120.400 -0.003 0.000 2.240 2168 D HA 0.087 4.727 4.640 -0.000 0.000 0.206 2168 D C 0.261 176.548 176.300 -0.021 0.000 0.963 2168 D CA 0.967 54.956 54.000 -0.019 0.000 0.863 2168 D CB 0.066 40.838 40.800 -0.047 0.000 0.973 2168 D HN 0.682 nan 8.370 nan 0.000 0.501 2169 D N 0.082 120.468 120.400 -0.023 0.000 2.440 2169 D HA 0.137 4.777 4.640 -0.000 0.000 0.252 2169 D C 1.342 177.620 176.300 -0.036 0.000 1.180 2169 D CA -0.608 53.377 54.000 -0.026 0.000 0.894 2169 D CB 1.882 42.666 40.800 -0.027 0.000 1.111 2169 D HN -0.131 nan 8.370 nan 0.000 0.544 2170 V N 1.946 121.838 119.914 -0.037 0.000 2.594 2170 V HA -0.166 3.954 4.120 -0.000 0.000 0.253 2170 V C 2.191 178.245 176.094 -0.065 0.000 1.069 2170 V CA 1.743 64.007 62.300 -0.060 0.000 1.082 2170 V CB -1.244 30.544 31.823 -0.058 0.000 0.680 2170 V HN 0.560 nan 8.190 nan 0.000 0.469 2171 S N 0.993 116.665 115.700 -0.047 0.000 2.399 2171 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 2171 S C 2.076 176.647 174.600 -0.049 0.000 1.022 2171 S CA 1.345 59.519 58.200 -0.044 0.000 0.983 2171 S CB -0.599 62.582 63.200 -0.031 0.000 0.803 2171 S HN 0.646 nan 8.310 nan 0.000 0.480 2172 R N 0.128 120.598 120.500 -0.049 0.000 2.240 2172 R HA 0.237 4.577 4.340 -0.000 0.000 0.203 2172 R C 0.748 177.011 176.300 -0.062 0.000 1.011 2172 R CA 0.351 56.421 56.100 -0.050 0.000 1.007 2172 R CB -0.407 29.867 30.300 -0.044 0.000 0.911 2172 R HN 0.549 nan 8.270 nan 0.000 0.468 2173 M N 3.677 123.227 119.600 -0.084 0.000 2.408 2173 M HA 0.044 4.523 4.480 -0.000 0.000 0.363 2173 M C -2.255 173.968 176.300 -0.128 0.000 1.636 2173 M CA -1.080 54.145 55.300 -0.123 0.000 1.029 2173 M CB 0.457 32.950 32.600 -0.177 0.000 2.068 2173 M HN -0.239 nan 8.290 nan 0.000 0.466 2174 P HA 0.182 nan 4.420 nan 0.000 0.284 2174 P C -1.333 175.914 177.300 -0.087 0.000 1.343 2174 P CA -0.069 62.992 63.100 -0.064 0.000 0.826 2174 P CB 0.230 31.918 31.700 -0.019 0.000 0.956 2175 L N 5.475 126.650 121.223 -0.079 0.000 2.363 2175 L HA 0.245 4.585 4.340 -0.000 0.000 0.286 2175 L C 0.955 177.919 176.870 0.156 0.000 1.106 2175 L CA -0.707 54.117 54.840 -0.027 0.000 0.859 2175 L CB -0.336 41.708 42.059 -0.025 0.000 1.223 2175 L HN 0.332 nan 8.230 nan 0.000 0.446 2176 I N -0.375 120.362 120.570 0.278 0.000 2.519 2176 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 2176 I C 0.578 176.807 176.117 0.187 0.000 1.047 2176 I CA -0.635 60.779 61.300 0.190 0.000 1.381 2176 I CB 0.597 38.679 38.000 0.137 0.000 1.417 2176 I HN 0.532 nan 8.210 nan 0.000 0.540 2177 E N 6.096 126.349 120.200 0.088 0.000 2.585 2177 E HA 0.107 4.457 4.350 -0.000 0.000 0.252 2177 E C -1.233 175.354 176.600 -0.022 0.000 0.981 2177 E CA -0.055 56.367 56.400 0.036 0.000 0.943 2177 E CB 0.400 30.111 29.700 0.018 0.000 0.923 2177 E HN 0.631 nan 8.360 nan 0.000 0.486 2178 L N 4.523 125.692 121.223 -0.090 0.000 2.334 2178 L HA 0.438 4.778 4.340 -0.000 0.000 0.277 2178 L C 1.176 177.990 176.870 -0.093 0.000 1.075 2178 L CA -0.534 54.219 54.840 -0.144 0.000 0.804 2178 L CB 1.387 43.263 42.059 -0.305 0.000 1.174 2178 L HN 0.799 nan 8.230 nan 0.000 0.438 2179 G N 2.360 111.117 108.800 -0.072 0.000 2.525 2179 G HA2 0.332 4.292 3.960 -0.000 0.000 0.276 2179 G HA3 0.332 4.292 3.960 -0.000 0.000 0.276 2179 G C -2.577 172.280 174.900 -0.072 0.000 1.388 2179 G CA -0.807 44.257 45.100 -0.061 0.000 1.050 2179 G HN 0.393 nan 8.290 nan 0.000 0.520 2180 P HA 0.340 nan 4.420 nan 0.000 0.280 2180 P C 0.368 177.620 177.300 -0.080 0.000 1.244 2180 P CA -0.263 62.797 63.100 -0.067 0.000 0.784 2180 P CB 0.796 32.464 31.700 -0.055 0.000 0.913 2181 L N -1.504 119.666 121.223 -0.089 0.000 4.560 2181 L HA -0.259 4.081 4.340 -0.000 0.000 0.415 2181 L C 0.129 176.911 176.870 -0.146 0.000 1.123 2181 L CA 0.644 55.425 54.840 -0.099 0.000 0.991 2181 L CB -1.304 40.706 42.059 -0.083 0.000 2.127 2181 L HN 0.474 nan 8.230 nan 0.000 0.765 2182 R N 0.394 120.791 120.500 -0.172 0.000 2.664 2182 R HA 0.820 5.159 4.340 -0.000 0.000 0.286 2182 R C -0.101 176.035 176.300 -0.274 0.000 0.967 2182 R CA 0.214 56.148 56.100 -0.276 0.000 0.933 2182 R CB 2.032 32.222 30.300 -0.184 0.000 1.146 2182 R HN 0.241 nan 8.270 nan 0.000 0.468 2183 S N 0.462 115.958 115.700 -0.340 0.000 2.570 2183 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 2183 S C -0.962 173.500 174.600 -0.231 0.000 1.149 2183 S CA -0.971 57.060 58.200 -0.282 0.000 0.837 2183 S CB 0.948 64.043 63.200 -0.174 0.000 1.124 2183 S HN 0.347 nan 8.310 nan 0.000 0.465 2184 F N 0.933 120.863 119.950 -0.035 0.000 2.371 2184 F HA 0.663 5.190 4.527 -0.001 0.000 0.329 2184 F C 0.628 176.337 175.800 -0.151 0.000 1.107 2184 F CA -0.553 57.424 58.000 -0.039 0.000 1.137 2184 F CB 1.316 40.296 39.000 -0.033 0.000 1.214 2184 F HN 0.554 nan 8.300 nan 0.000 0.536 2185 K N 1.829 122.274 120.400 0.074 0.000 2.578 2185 K HA 0.535 4.854 4.320 -0.000 0.000 0.250 2185 K C -1.824 174.636 176.600 -0.232 0.000 0.955 2185 K CA -0.390 55.807 56.287 -0.150 0.000 0.825 2185 K CB 1.640 34.075 32.500 -0.109 0.000 1.151 2185 K HN 0.381 nan 8.250 nan 0.000 0.432 2186 V N 5.019 124.677 119.914 -0.426 0.000 2.547 2186 V HA 0.598 4.717 4.120 -0.000 0.000 0.299 2186 V C -0.811 174.915 176.094 -0.613 0.000 1.040 2186 V CA -0.563 61.505 62.300 -0.387 0.000 0.913 2186 V CB 1.185 32.818 31.823 -0.317 0.000 0.992 2186 V HN 0.618 nan 8.190 nan 0.000 0.449 2187 F N 2.274 122.194 119.950 -0.050 0.000 2.556 2187 F HA 0.455 4.983 4.527 0.000 0.000 0.314 2187 F C 0.144 175.920 175.800 -0.040 0.000 1.106 2187 F CA -0.792 57.200 58.000 -0.013 0.000 0.911 2187 F CB 2.046 41.055 39.000 0.016 0.000 1.190 2187 F HN 0.259 nan 8.300 nan 0.000 0.448 2188 K N 5.082 125.601 120.400 0.199 0.000 2.273 2188 K HA 0.371 4.691 4.320 -0.000 0.000 0.287 2188 K C -0.184 176.489 176.600 0.120 0.000 1.089 2188 K CA -0.301 56.048 56.287 0.104 0.000 0.909 2188 K CB 0.311 32.853 32.500 0.069 0.000 1.123 2188 K HN 0.643 nan 8.250 nan 0.000 0.473 2189 I N 5.752 126.372 120.570 0.082 0.000 2.906 2189 I HA -0.170 3.999 4.170 -0.000 0.000 0.301 2189 I C 0.908 177.059 176.117 0.056 0.000 1.221 2189 I CA 0.637 61.982 61.300 0.075 0.000 1.435 2189 I CB 0.114 38.155 38.000 0.068 0.000 1.345 2189 I HN 0.428 nan 8.210 nan 0.000 0.558 2190 K N 8.220 128.657 120.400 0.062 0.000 2.559 2190 K HA -0.028 4.292 4.320 -0.000 0.000 0.279 2190 K C -1.652 174.967 176.600 0.033 0.000 0.967 2190 K CA -0.842 55.476 56.287 0.053 0.000 1.000 2190 K CB 0.042 32.573 32.500 0.052 0.000 0.890 2190 K HN 0.352 nan 8.250 nan 0.000 0.501 2191 P HA -0.113 nan 4.420 nan 0.000 0.224 2191 P C 0.540 177.876 177.300 0.060 0.000 1.157 2191 P CA 1.039 64.153 63.100 0.023 0.000 0.799 2191 P CB 0.119 31.865 31.700 0.076 0.000 0.809 2192 E N 0.883 121.175 120.200 0.153 0.000 2.209 2192 E HA -0.168 4.181 4.350 -0.000 0.000 0.196 2192 E C 1.608 178.329 176.600 0.202 0.000 0.993 2192 E CA 0.950 57.504 56.400 0.256 0.000 0.819 2192 E CB -0.724 29.076 29.700 0.166 0.000 0.745 2192 E HN 0.297 nan 8.360 nan 0.000 0.477 2193 K N 0.752 121.188 120.400 0.060 0.000 2.365 2193 K HA -0.037 4.283 4.320 -0.000 0.000 0.199 2193 K C 2.052 178.588 176.600 -0.107 0.000 1.045 2193 K CA 0.559 56.853 56.287 0.012 0.000 0.962 2193 K CB -0.041 32.463 32.500 0.008 0.000 0.759 2193 K HN -0.022 nan 8.250 nan 0.000 0.469 2194 R N 0.628 120.938 120.500 -0.317 0.000 2.154 2194 R HA -0.159 4.180 4.340 -0.000 0.000 0.248 2194 R C 0.753 176.619 176.300 -0.724 0.000 1.155 2194 R CA 1.470 57.140 56.100 -0.716 0.000 0.979 2194 R CB -0.008 29.438 30.300 -1.422 0.000 0.869 2194 R HN 0.292 nan 8.270 nan 0.000 0.452 2195 W N 0.941 122.248 121.300 0.011 0.000 2.926 2195 W HA 0.280 4.940 4.660 -0.000 0.000 0.419 2195 W C -0.011 176.511 176.519 0.004 0.000 0.993 2195 W CA -0.707 56.642 57.345 0.007 0.000 2.025 2195 W CB -0.308 29.156 29.460 0.008 0.000 1.152 2195 W HN 0.281 nan 8.180 nan 0.000 0.659 2196 Q N 0.692 120.560 119.800 0.113 0.000 2.195 2196 Q HA 0.097 4.436 4.340 -0.000 0.000 0.250 2196 Q C 0.678 176.694 176.000 0.028 0.000 0.988 2196 Q CA -0.392 55.462 55.803 0.084 0.000 0.911 2196 Q CB 1.316 30.101 28.738 0.078 0.000 1.258 2196 Q HN -0.091 nan 8.270 nan 0.000 0.475 2197 D N 2.867 123.281 120.400 0.024 0.000 2.629 2197 D HA -0.069 4.571 4.640 -0.000 0.000 0.259 2197 D C 1.477 177.746 176.300 -0.051 0.000 1.305 2197 D CA 0.516 54.511 54.000 -0.009 0.000 0.937 2197 D CB -0.412 40.376 40.800 -0.019 0.000 1.055 2197 D HN 0.676 nan 8.370 nan 0.000 0.471 2198 I N -2.177 118.343 120.570 -0.083 0.000 3.402 2198 I HA -0.507 3.663 4.170 -0.000 0.000 0.191 2198 I C 2.052 178.067 176.117 -0.171 0.000 0.748 2198 I CA 1.807 63.017 61.300 -0.150 0.000 1.121 2198 I CB -1.690 36.202 38.000 -0.180 0.000 0.903 2198 I HN 0.056 nan 8.210 nan 0.000 0.319 2199 S N 0.862 116.480 115.700 -0.137 0.000 2.393 2199 S HA -0.252 4.217 4.470 -0.000 0.000 0.234 2199 S C 1.901 176.468 174.600 -0.055 0.000 1.064 2199 S CA 2.793 60.937 58.200 -0.094 0.000 1.088 2199 S CB -0.369 62.809 63.200 -0.038 0.000 0.939 2199 S HN 0.574 nan 8.310 nan 0.000 0.448 2200 M N -0.294 119.296 119.600 -0.016 0.000 2.200 2200 M HA -0.032 4.448 4.480 -0.000 0.000 0.265 2200 M C 2.390 178.791 176.300 0.169 0.000 1.066 2200 M CA 1.160 56.549 55.300 0.148 0.000 1.127 2200 M CB -0.394 32.269 32.600 0.105 0.000 1.379 2200 M HN 0.390 nan 8.290 nan 0.000 0.420 2201 M N 0.790 120.391 119.600 0.001 0.000 2.132 2201 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 2201 M C 2.005 178.198 176.300 -0.178 0.000 1.065 2201 M CA 1.868 57.129 55.300 -0.065 0.000 1.122 2201 M CB -0.468 32.075 32.600 -0.095 0.000 1.365 2201 M HN 0.166 nan 8.290 nan 0.000 0.411 2202 R N -0.352 119.928 120.500 -0.367 0.000 2.061 2202 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 2202 R C 2.264 178.440 176.300 -0.207 0.000 1.140 2202 R CA 1.639 57.351 56.100 -0.647 0.000 0.940 2202 R CB -0.378 29.423 30.300 -0.831 0.000 0.839 2202 R HN 0.353 nan 8.270 nan 0.000 0.429 2203 M N 0.881 120.416 119.600 -0.108 0.000 2.144 2203 M HA -0.201 4.278 4.480 -0.000 0.000 0.260 2203 M C 2.118 178.353 176.300 -0.107 0.000 1.067 2203 M CA 1.652 56.932 55.300 -0.034 0.000 1.095 2203 M CB -0.649 31.973 32.600 0.036 0.000 1.365 2203 M HN -0.052 nan 8.290 nan 0.000 0.406 2204 K N 0.232 120.512 120.400 -0.199 0.000 2.021 2204 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 2204 K C 1.841 178.330 176.600 -0.185 0.000 1.047 2204 K CA 1.895 57.944 56.287 -0.397 0.000 0.943 2204 K CB -0.832 31.287 32.500 -0.636 0.000 0.725 2204 K HN 0.230 nan 8.250 nan 0.000 0.439 2205 T N 2.068 116.585 114.554 -0.062 0.000 2.594 2205 T HA -0.236 4.113 4.350 -0.000 0.000 0.266 2205 T C 1.850 176.584 174.700 0.056 0.000 1.070 2205 T CA 2.282 64.428 62.100 0.076 0.000 1.166 2205 T CB -0.502 68.533 68.868 0.278 0.000 0.862 2205 T HN 0.203 nan 8.240 nan 0.000 0.436 2206 I N 1.089 121.702 120.570 0.073 0.000 2.151 2206 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 2206 I C 2.914 178.990 176.117 -0.068 0.000 1.080 2206 I CA 1.634 62.944 61.300 0.016 0.000 1.339 2206 I CB -0.928 37.125 38.000 0.087 0.000 1.039 2206 I HN 0.382 nan 8.210 nan 0.000 0.409 2207 G N 0.015 108.762 108.800 -0.089 0.000 2.402 2207 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 2207 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 2207 G C 1.509 176.313 174.900 -0.160 0.000 1.162 2207 G CA 0.342 45.361 45.100 -0.134 0.000 0.777 2207 G HN 0.384 nan 8.290 nan 0.000 0.539 2208 E N -0.256 119.858 120.200 -0.144 0.000 2.097 2208 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 2208 E C 2.180 178.623 176.600 -0.262 0.000 1.000 2208 E CA 1.097 57.394 56.400 -0.172 0.000 0.804 2208 E CB -0.194 29.430 29.700 -0.126 0.000 0.740 2208 E HN 0.571 nan 8.360 nan 0.000 0.454 2209 H N -0.396 118.449 119.070 -0.375 0.000 2.415 2209 H HA 0.019 4.574 4.556 -0.000 0.000 0.297 2209 H C 2.344 177.233 175.328 -0.733 0.000 1.048 2209 H CA 0.618 56.286 56.048 -0.634 0.000 1.365 2209 H CB 0.195 29.561 29.762 -0.660 0.000 1.421 2209 H HN 0.133 nan 8.280 nan 0.000 0.533 2210 I N 0.386 120.739 120.570 -0.360 0.000 2.091 2210 I HA -0.296 3.874 4.170 -0.000 0.000 0.239 2210 I C 2.521 178.430 176.117 -0.345 0.000 1.061 2210 I CA 1.132 62.225 61.300 -0.344 0.000 1.317 2210 I CB -0.232 37.632 38.000 -0.227 0.000 1.031 2210 I HN 0.000 nan 8.210 nan 0.000 0.401 2211 V N 0.810 120.558 119.914 -0.278 0.000 2.295 2211 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 2211 V C 2.654 178.611 176.094 -0.228 0.000 1.049 2211 V CA 2.003 64.163 62.300 -0.233 0.000 1.024 2211 V CB -1.188 30.532 31.823 -0.172 0.000 0.648 2211 V HN 0.539 nan 8.190 nan 0.000 0.447 2212 A N 0.617 123.272 122.820 -0.275 0.000 1.859 2212 A HA -0.286 4.033 4.320 -0.000 0.000 0.218 2212 A C 1.986 179.547 177.584 -0.039 0.000 1.209 2212 A CA 3.063 54.982 52.037 -0.197 0.000 0.639 2212 A CB -0.572 18.231 19.000 -0.329 0.000 0.835 2212 A HN 0.971 nan 8.150 nan 0.000 0.450 2213 H N -4.898 114.135 119.070 -0.061 0.000 3.051 2213 H HA 0.356 4.912 4.556 -0.000 0.000 0.218 2213 H C 1.547 176.882 175.328 0.010 0.000 0.898 2213 H CA 0.132 56.217 56.048 0.061 0.000 0.989 2213 H CB -0.397 29.448 29.762 0.138 0.000 1.343 2213 H HN 0.242 nan 8.280 nan 0.000 0.499 2214 I N 2.403 122.748 120.570 -0.375 0.000 2.208 2214 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 2214 I C 2.547 178.596 176.117 -0.114 0.000 1.097 2214 I CA 2.164 63.353 61.300 -0.186 0.000 1.363 2214 I CB -0.447 37.272 38.000 -0.468 0.000 1.051 2214 I HN 0.492 nan 8.210 nan 0.000 0.413 2215 Q N 0.300 119.940 119.800 -0.267 0.000 2.248 2215 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 2215 Q C 1.562 177.415 176.000 -0.244 0.000 0.984 2215 Q CA 1.664 57.283 55.803 -0.307 0.000 0.875 2215 Q CB -0.450 28.015 28.738 -0.456 0.000 0.910 2215 Q HN 0.594 nan 8.270 nan 0.000 0.433 2216 H N 0.088 119.167 119.070 0.014 0.000 2.553 2216 H HA 0.196 4.752 4.556 -0.000 0.000 0.265 2216 H C 0.719 176.082 175.328 0.058 0.000 0.964 2216 H CA 0.768 56.835 56.048 0.031 0.000 1.156 2216 H CB 0.609 30.398 29.762 0.045 0.000 1.411 2216 H HN 0.571 nan 8.280 nan 0.000 0.558 2217 E N 0.451 120.763 120.200 0.188 0.000 2.434 2217 E HA 0.135 4.484 4.350 -0.000 0.000 0.207 2217 E C 0.328 177.020 176.600 0.154 0.000 0.929 2217 E CA 0.114 56.636 56.400 0.205 0.000 1.001 2217 E CB 1.531 31.433 29.700 0.336 0.000 1.016 2217 E HN 0.120 nan 8.360 nan 0.000 0.502 2218 V N -1.548 118.432 119.914 0.111 0.000 3.147 2218 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 2218 V C -1.168 174.900 176.094 -0.043 0.000 1.209 2218 V CA -0.798 61.547 62.300 0.075 0.000 1.023 2218 V CB 2.233 34.156 31.823 0.166 0.000 1.059 2218 V HN -0.166 nan 8.190 nan 0.000 0.435 2219 D N 1.271 121.604 120.400 -0.112 0.000 2.366 2219 D HA 0.371 5.010 4.640 -0.000 0.000 0.205 2219 D C -0.577 175.210 176.300 -0.854 0.000 1.022 2219 D CA 1.017 54.765 54.000 -0.420 0.000 0.868 2219 D CB 0.256 40.838 40.800 -0.363 0.000 0.953 2219 D HN 0.493 nan 8.370 nan 0.000 0.514 2220 F N 0.385 120.304 119.950 -0.051 0.000 2.588 2220 F HA 0.392 4.918 4.527 -0.000 0.000 0.314 2220 F C -1.092 174.696 175.800 -0.020 0.000 1.134 2220 F CA -1.228 56.719 58.000 -0.089 0.000 0.961 2220 F CB 1.884 40.789 39.000 -0.159 0.000 1.239 2220 F HN -0.309 nan 8.300 nan 0.000 0.448 2221 L N 3.565 124.845 121.223 0.095 0.000 2.333 2221 L HA 0.684 5.023 4.340 -0.000 0.000 0.280 2221 L C -1.716 175.156 176.870 0.004 0.000 1.004 2221 L CA -0.313 54.590 54.840 0.106 0.000 0.820 2221 L CB 0.889 42.961 42.059 0.023 0.000 1.247 2221 L HN 0.451 nan 8.230 nan 0.000 0.416 2222 F N 3.668 123.725 119.950 0.179 0.000 2.436 2222 F HA 0.481 5.008 4.527 -0.000 0.000 0.340 2222 F C -0.035 175.706 175.800 -0.099 0.000 1.113 2222 F CA -0.201 57.843 58.000 0.073 0.000 1.022 2222 F CB 1.332 40.457 39.000 0.208 0.000 1.128 2222 F HN 0.403 nan 8.300 nan 0.000 0.466 2223 C N 5.308 124.504 119.300 -0.173 0.000 2.295 2223 C HA 0.723 5.182 4.460 -0.000 0.000 0.331 2223 C C -0.047 174.755 174.990 -0.313 0.000 1.280 2223 C CA -0.972 57.825 59.018 -0.368 0.000 1.746 2223 C CB -0.182 27.017 27.740 -0.902 0.000 2.328 2223 C HN 0.697 nan 8.230 nan 0.000 0.521 2224 M N 2.120 121.624 119.600 -0.159 0.000 2.386 2224 M HA 0.269 4.749 4.480 -0.000 0.000 0.293 2224 M C -1.139 175.029 176.300 -0.221 0.000 1.120 2224 M CA -0.439 54.772 55.300 -0.149 0.000 0.909 2224 M CB 1.826 34.416 32.600 -0.016 0.000 1.661 2224 M HN 0.573 nan 8.290 nan 0.000 0.452 2225 D N 1.882 122.141 120.400 -0.234 0.000 2.493 2225 D HA -0.032 4.608 4.640 -0.000 0.000 0.240 2225 D C 0.954 177.015 176.300 -0.399 0.000 1.142 2225 D CA 0.201 54.029 54.000 -0.288 0.000 0.872 2225 D CB 1.402 42.030 40.800 -0.286 0.000 1.173 2225 D HN 0.408 nan 8.370 nan 0.000 0.467 2226 V N 2.859 122.485 119.914 -0.480 0.000 2.407 2226 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 2226 V C 0.789 176.678 176.094 -0.341 0.000 1.055 2226 V CA 1.688 63.627 62.300 -0.601 0.000 1.049 2226 V CB -0.323 31.274 31.823 -0.375 0.000 0.662 2226 V HN 0.590 nan 8.190 nan 0.000 0.455 2227 D N 2.055 122.182 120.400 -0.455 0.000 2.848 2227 D HA 0.079 4.718 4.640 -0.000 0.000 0.232 2227 D C 0.194 176.247 176.300 -0.411 0.000 1.107 2227 D CA 0.027 53.522 54.000 -0.841 0.000 1.020 2227 D CB -0.621 39.641 40.800 -0.896 0.000 1.148 2227 D HN 0.824 nan 8.370 nan 0.000 0.453 2228 Q N -1.409 118.298 119.800 -0.155 0.000 2.522 2228 Q HA 0.537 4.877 4.340 -0.000 0.000 0.285 2228 Q C -1.201 174.837 176.000 0.064 0.000 0.982 2228 Q CA -1.275 54.513 55.803 -0.026 0.000 0.805 2228 Q CB 1.716 30.391 28.738 -0.106 0.000 1.457 2228 Q HN 0.063 nan 8.270 nan 0.000 0.394 2229 V N -1.885 118.056 119.914 0.044 0.000 2.823 2229 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 2229 V C -0.874 175.208 176.094 -0.020 0.000 1.072 2229 V CA -0.954 61.370 62.300 0.040 0.000 0.937 2229 V CB 1.286 33.209 31.823 0.167 0.000 1.013 2229 V HN 0.707 nan 8.190 nan 0.000 0.430 2230 F N 2.655 122.631 119.950 0.044 0.000 2.495 2230 F HA 0.433 4.960 4.527 -0.000 0.000 0.365 2230 F C 1.538 177.513 175.800 0.292 0.000 1.090 2230 F CA 0.060 58.157 58.000 0.163 0.000 1.235 2230 F CB 1.108 40.224 39.000 0.194 0.000 1.119 2230 F HN 0.556 nan 8.300 nan 0.000 0.562 2231 Q N 0.827 120.823 119.800 0.328 0.000 2.392 2231 Q HA 0.162 4.502 4.340 -0.000 0.000 0.219 2231 Q C -0.131 175.816 176.000 -0.088 0.000 0.895 2231 Q CA 0.550 56.483 55.803 0.217 0.000 0.929 2231 Q CB 0.791 29.658 28.738 0.216 0.000 1.077 2231 Q HN 0.648 nan 8.270 nan 0.000 0.532 2232 D N -0.431 119.746 120.400 -0.372 0.000 2.692 2232 D HA 0.114 4.754 4.640 -0.000 0.000 0.290 2232 D C -0.926 175.068 176.300 -0.510 0.000 1.281 2232 D CA -0.531 53.037 54.000 -0.720 0.000 0.804 2232 D CB 1.365 42.006 40.800 -0.264 0.000 1.331 2232 D HN -0.325 nan 8.370 nan 0.000 0.432 2233 K N 1.134 121.353 120.400 -0.302 0.000 2.401 2233 K HA -0.058 4.262 4.320 -0.000 0.000 0.267 2233 K C -0.208 176.417 176.600 0.043 0.000 1.140 2233 K CA 0.610 56.886 56.287 -0.019 0.000 1.199 2233 K CB -0.658 31.860 32.500 0.030 0.000 0.822 2233 K HN 0.300 nan 8.250 nan 0.000 0.488 2234 F N 2.455 122.423 119.950 0.030 0.000 2.366 2234 F HA 0.420 4.947 4.527 -0.000 0.000 0.366 2234 F C 0.594 176.364 175.800 -0.050 0.000 1.096 2234 F CA -0.318 57.752 58.000 0.117 0.000 1.060 2234 F CB 0.892 40.132 39.000 0.400 0.000 1.282 2234 F HN 0.537 nan 8.300 nan 0.000 0.450 2235 G N 2.509 111.326 108.800 0.028 0.000 3.166 2235 G HA2 0.315 4.275 3.960 -0.000 0.000 0.267 2235 G HA3 0.315 4.275 3.960 -0.000 0.000 0.267 2235 G C 0.563 175.338 174.900 -0.208 0.000 1.256 2235 G CA -0.100 44.945 45.100 -0.091 0.000 0.859 2235 G HN 0.697 nan 8.290 nan 0.000 0.590 2236 V N -0.318 119.465 119.914 -0.219 0.000 2.828 2236 V HA -0.105 4.015 4.120 -0.000 0.000 0.260 2236 V C 2.266 178.157 176.094 -0.338 0.000 1.101 2236 V CA 2.594 64.684 62.300 -0.350 0.000 1.123 2236 V CB -0.719 30.968 31.823 -0.228 0.000 0.704 2236 V HN 0.757 nan 8.190 nan 0.000 0.493 2237 E N 2.714 122.735 120.200 -0.297 0.000 2.267 2237 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 2237 E C 1.855 178.128 176.600 -0.544 0.000 0.998 2237 E CA 2.015 58.157 56.400 -0.429 0.000 0.830 2237 E CB -1.030 28.427 29.700 -0.405 0.000 0.751 2237 E HN 0.842 nan 8.360 nan 0.000 0.491 2238 T N -1.252 113.030 114.554 -0.454 0.000 3.086 2238 T HA 0.296 4.646 4.350 -0.000 0.000 0.250 2238 T C 1.103 175.704 174.700 -0.164 0.000 1.074 2238 T CA -0.412 61.469 62.100 -0.365 0.000 0.988 2238 T CB -0.165 68.481 68.868 -0.369 0.000 0.988 2238 T HN -0.017 nan 8.240 nan 0.000 0.530 2239 L N 1.578 122.570 121.223 -0.385 0.000 2.439 2239 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 2239 L C 0.918 177.458 176.870 -0.551 0.000 1.179 2239 L CA 0.031 54.476 54.840 -0.658 0.000 0.828 2239 L CB 0.569 41.833 42.059 -1.326 0.000 1.106 2239 L HN 0.484 nan 8.230 nan 0.000 0.467 2240 G N 0.714 109.228 108.800 -0.476 0.000 2.523 2240 G HA2 0.190 4.150 3.960 -0.000 0.000 0.291 2240 G HA3 0.190 4.150 3.960 -0.000 0.000 0.291 2240 G C -0.082 174.933 174.900 0.191 0.000 1.450 2240 G CA -0.457 44.593 45.100 -0.084 0.000 0.790 2240 G HN 0.457 nan 8.290 nan 0.000 0.496 2241 E N -0.155 120.184 120.200 0.231 0.000 2.070 2241 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 2241 E C 1.244 177.931 176.600 0.146 0.000 1.004 2241 E CA 1.898 58.419 56.400 0.202 0.000 0.805 2241 E CB -0.201 29.595 29.700 0.160 0.000 0.744 2241 E HN 0.710 nan 8.360 nan 0.000 0.451 2242 S N -0.197 115.577 115.700 0.124 0.000 2.750 2242 S HA 0.484 4.953 4.470 -0.000 0.000 0.276 2242 S C -0.553 174.084 174.600 0.061 0.000 1.165 2242 S CA -0.957 57.327 58.200 0.140 0.000 1.047 2242 S CB 1.710 65.049 63.200 0.232 0.000 1.056 2242 S HN -0.089 nan 8.310 nan 0.000 0.481 2243 V N 2.591 122.523 119.914 0.029 0.000 2.370 2243 V HA 0.839 4.959 4.120 -0.000 0.000 0.283 2243 V C 0.551 176.627 176.094 -0.029 0.000 1.023 2243 V CA -0.320 61.960 62.300 -0.032 0.000 0.857 2243 V CB 1.042 32.841 31.823 -0.040 0.000 0.985 2243 V HN 1.150 nan 8.190 nan 0.000 0.443 2244 A N 4.100 126.729 122.820 -0.320 0.000 2.288 2244 A HA 0.882 5.202 4.320 -0.000 0.000 0.328 2244 A C -0.530 177.033 177.584 -0.034 0.000 1.123 2244 A CA -0.681 51.081 52.037 -0.459 0.000 0.861 2244 A CB 1.614 19.679 19.000 -1.559 0.000 1.272 2244 A HN 0.741 nan 8.150 nan 0.000 0.490 2245 Q N 0.851 120.756 119.800 0.174 0.000 2.347 2245 Q HA 0.538 4.878 4.340 -0.000 0.000 0.265 2245 Q C -1.542 174.645 176.000 0.312 0.000 1.024 2245 Q CA -0.152 55.782 55.803 0.218 0.000 0.731 2245 Q CB 0.565 29.444 28.738 0.235 0.000 1.245 2245 Q HN 0.602 nan 8.270 nan 0.000 0.472 2246 L N 2.923 124.270 121.223 0.207 0.000 2.559 2246 L HA 0.089 4.429 4.340 -0.000 0.000 0.274 2246 L C 0.766 177.841 176.870 0.340 0.000 1.205 2246 L CA 0.018 54.987 54.840 0.215 0.000 0.907 2246 L CB 0.197 42.332 42.059 0.127 0.000 1.153 2246 L HN 0.550 nan 8.230 nan 0.000 0.490 2247 Q N 2.321 122.355 119.800 0.390 0.000 2.311 2247 Q HA 0.071 4.411 4.340 -0.000 0.000 0.272 2247 Q C 0.814 177.168 176.000 0.591 0.000 1.012 2247 Q CA 0.507 56.618 55.803 0.515 0.000 0.891 2247 Q CB 1.622 30.647 28.738 0.479 0.000 1.201 2247 Q HN 0.825 nan 8.270 nan 0.000 0.391 2248 A N 4.565 127.747 122.820 0.604 0.000 1.849 2248 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 2248 A C 1.332 179.072 177.584 0.260 0.000 1.202 2248 A CA 1.666 53.910 52.037 0.345 0.000 0.629 2248 A CB -1.015 17.890 19.000 -0.159 0.000 0.834 2248 A HN 0.939 nan 8.150 nan 0.000 0.447 2249 W N -2.173 119.115 121.300 -0.020 0.000 2.480 2249 W HA -0.083 4.577 4.660 -0.000 0.000 0.257 2249 W C 1.349 177.605 176.519 -0.437 0.000 1.235 2249 W CA 0.722 57.879 57.345 -0.314 0.000 1.218 2249 W CB -0.476 28.686 29.460 -0.496 0.000 1.131 2249 W HN 0.593 nan 8.180 nan 0.000 0.606 2250 W N -2.555 118.953 121.300 0.347 0.000 2.725 2250 W HA 0.119 4.779 4.660 -0.000 0.000 0.336 2250 W C 1.992 178.692 176.519 0.302 0.000 1.012 2250 W CA -0.373 57.129 57.345 0.263 0.000 1.566 2250 W CB -1.029 28.524 29.460 0.154 0.000 1.068 2250 W HN 0.013 nan 8.180 nan 0.000 0.546 2251 Y N 0.439 121.014 120.300 0.459 0.000 2.228 2251 Y HA -0.223 4.327 4.550 -0.000 0.000 0.285 2251 Y C 1.992 178.177 175.900 0.475 0.000 1.178 2251 Y CA 1.424 59.798 58.100 0.457 0.000 1.202 2251 Y CB -0.798 37.913 38.460 0.419 0.000 0.974 2251 Y HN -0.287 nan 8.280 nan 0.000 0.527 2252 K N 1.477 121.708 120.400 -0.282 0.000 2.057 2252 K HA 0.097 4.417 4.320 -0.000 0.000 0.206 2252 K C 1.427 178.077 176.600 0.084 0.000 1.050 2252 K CA 0.860 56.993 56.287 -0.257 0.000 0.935 2252 K CB -0.779 31.451 32.500 -0.449 0.000 0.715 2252 K HN 0.478 nan 8.250 nan 0.000 0.439 2253 A N 1.956 124.928 122.820 0.255 0.000 2.281 2253 A HA 0.066 4.386 4.320 -0.000 0.000 0.271 2253 A C -0.206 177.473 177.584 0.158 0.000 1.196 2253 A CA -0.083 52.121 52.037 0.278 0.000 0.807 2253 A CB 0.092 19.406 19.000 0.524 0.000 1.138 2253 A HN 0.164 nan 8.150 nan 0.000 0.506 2254 D N 0.007 120.399 120.400 -0.013 0.000 2.198 2254 D HA 0.316 4.956 4.640 -0.000 0.000 0.245 2254 D C -1.903 174.007 176.300 -0.649 0.000 1.079 2254 D CA -1.195 52.677 54.000 -0.214 0.000 0.854 2254 D CB 1.126 41.859 40.800 -0.112 0.000 1.148 2254 D HN 0.093 nan 8.370 nan 0.000 0.456 2255 P HA -0.215 nan 4.420 nan 0.000 0.220 2255 P C 0.927 177.748 177.300 -0.798 0.000 1.155 2255 P CA 1.263 63.531 63.100 -1.386 0.000 0.880 2255 P CB 0.279 31.665 31.700 -0.524 0.000 0.790 2256 N N -1.085 117.423 118.700 -0.321 0.000 2.520 2256 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 2256 N C 0.735 176.266 175.510 0.035 0.000 1.068 2256 N CA 0.966 54.022 53.050 0.010 0.000 0.911 2256 N CB -0.499 38.027 38.487 0.065 0.000 0.961 2256 N HN 0.267 nan 8.380 nan 0.000 0.446 2257 D N -0.566 119.761 120.400 -0.121 0.000 2.349 2257 D HA 0.068 4.707 4.640 -0.000 0.000 0.214 2257 D C 0.136 176.388 176.300 -0.080 0.000 1.063 2257 D CA -0.095 53.925 54.000 0.033 0.000 0.847 2257 D CB 0.121 41.028 40.800 0.178 0.000 0.933 2257 D HN 0.205 nan 8.370 nan 0.000 0.513 2258 F N 1.903 121.570 119.950 -0.471 0.000 2.538 2258 F HA -0.009 4.518 4.527 -0.000 0.000 0.371 2258 F C 1.594 176.807 175.800 -0.979 0.000 1.087 2258 F CA -0.285 57.086 58.000 -1.049 0.000 1.250 2258 F CB 0.701 38.887 39.000 -1.357 0.000 1.110 2258 F HN -0.184 nan 8.300 nan 0.000 0.570 2259 T N 1.499 115.400 114.554 -1.090 0.000 3.928 2259 T HA 0.044 4.394 4.350 -0.000 0.000 0.247 2259 T C 0.113 174.757 174.700 -0.093 0.000 0.955 2259 T CA -0.101 61.711 62.100 -0.480 0.000 0.935 2259 T CB -1.333 67.374 68.868 -0.269 0.000 1.180 2259 T HN 0.346 nan 8.240 nan 0.000 0.660 2260 Y N 0.746 120.982 120.300 -0.106 0.000 2.279 2260 Y HA 0.207 4.757 4.550 -0.000 0.000 0.350 2260 Y C 1.186 177.064 175.900 -0.038 0.000 1.288 2260 Y CA -1.249 56.864 58.100 0.022 0.000 1.547 2260 Y CB 0.441 38.873 38.460 -0.047 0.000 1.381 2260 Y HN 0.165 nan 8.280 nan 0.000 0.630 2261 E N 1.133 121.398 120.200 0.109 0.000 2.223 2261 E HA 0.090 4.440 4.350 -0.000 0.000 0.282 2261 E C -0.056 176.549 176.600 0.008 0.000 1.046 2261 E CA -0.237 56.165 56.400 0.004 0.000 0.857 2261 E CB 0.554 30.213 29.700 -0.068 0.000 1.055 2261 E HN 0.359 nan 8.360 nan 0.000 0.409 2262 R N 3.552 124.065 120.500 0.021 0.000 2.312 2262 R HA 0.179 4.519 4.340 -0.000 0.000 0.205 2262 R C -0.025 176.459 176.300 0.306 0.000 0.904 2262 R CA 0.061 56.191 56.100 0.050 0.000 1.052 2262 R CB 0.038 30.264 30.300 -0.124 0.000 1.014 2262 R HN 0.364 nan 8.270 nan 0.000 0.503 2263 R N 2.611 123.217 120.500 0.176 0.000 2.210 2263 R HA 0.078 4.418 4.340 -0.000 0.000 0.338 2263 R C 1.315 177.490 176.300 -0.207 0.000 1.062 2263 R CA -0.250 55.849 56.100 -0.002 0.000 0.902 2263 R CB 0.726 31.007 30.300 -0.031 0.000 1.050 2263 R HN -0.030 nan 8.270 nan 0.000 0.461 2264 K N 2.590 122.586 120.400 -0.674 0.000 2.228 2264 K HA -0.238 4.082 4.320 -0.000 0.000 0.205 2264 K C 0.325 176.667 176.600 -0.430 0.000 1.045 2264 K CA 1.690 57.311 56.287 -1.109 0.000 0.931 2264 K CB 0.123 32.060 32.500 -0.938 0.000 0.727 2264 K HN 0.474 nan 8.250 nan 0.000 0.458 2265 E N 1.477 121.534 120.200 -0.239 0.000 2.285 2265 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 2265 E C 0.801 177.355 176.600 -0.077 0.000 0.997 2265 E CA 0.468 56.790 56.400 -0.130 0.000 0.845 2265 E CB 0.000 29.642 29.700 -0.097 0.000 0.782 2265 E HN 0.345 nan 8.360 nan 0.000 0.491 2266 S N -0.082 115.581 115.700 -0.061 0.000 2.548 2266 S HA 0.398 4.868 4.470 -0.000 0.000 0.277 2266 S C 1.252 175.851 174.600 -0.001 0.000 1.315 2266 S CA -0.040 58.142 58.200 -0.029 0.000 1.050 2266 S CB 1.330 64.501 63.200 -0.049 0.000 0.918 2266 S HN 0.202 nan 8.310 nan 0.000 0.497 2267 A N 4.537 127.366 122.820 0.014 0.000 2.019 2267 A HA 0.143 4.462 4.320 -0.000 0.000 0.219 2267 A C 2.136 179.717 177.584 -0.006 0.000 1.164 2267 A CA 1.532 53.589 52.037 0.033 0.000 0.644 2267 A CB -1.143 17.902 19.000 0.075 0.000 0.805 2267 A HN 1.351 nan 8.150 nan 0.000 0.449 2268 A N -1.594 121.137 122.820 -0.149 0.000 2.255 2268 A HA 0.194 4.514 4.320 -0.000 0.000 0.206 2268 A C 0.706 178.191 177.584 -0.164 0.000 1.193 2268 A CA -0.065 51.781 52.037 -0.319 0.000 0.794 2268 A CB -0.781 17.724 19.000 -0.825 0.000 0.794 2268 A HN 0.596 nan 8.150 nan 0.000 0.481 2269 Y N 0.602 120.797 120.300 -0.175 0.000 2.544 2269 Y HA 0.430 4.980 4.550 -0.000 0.000 0.330 2269 Y C -0.247 175.562 175.900 -0.152 0.000 1.136 2269 Y CA -0.428 57.584 58.100 -0.146 0.000 1.417 2269 Y CB 0.095 38.492 38.460 -0.106 0.000 1.229 2269 Y HN 0.172 nan 8.280 nan 0.000 0.532 2270 I N 9.699 129.800 120.570 -0.782 0.000 2.436 2270 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 2270 I C -2.215 173.263 176.117 -1.065 0.000 1.010 2270 I CA -2.391 58.426 61.300 -0.805 0.000 1.098 2270 I CB 2.071 39.720 38.000 -0.585 0.000 1.266 2270 I HN 0.535 nan 8.210 nan 0.000 0.434 2271 P HA 0.112 nan 4.420 nan 0.000 0.272 2271 P C -0.617 176.538 177.300 -0.242 0.000 1.230 2271 P CA -0.101 62.696 63.100 -0.504 0.000 0.788 2271 P CB 0.498 32.114 31.700 -0.139 0.000 0.949 2272 F N 0.243 120.190 119.950 -0.005 0.000 2.563 2272 F HA 0.279 4.806 4.527 -0.000 0.000 0.363 2272 F C 1.969 177.766 175.800 -0.005 0.000 1.123 2272 F CA 1.597 59.599 58.000 0.003 0.000 1.307 2272 F CB -0.347 38.662 39.000 0.015 0.000 1.115 2272 F HN 0.671 nan 8.300 nan 0.000 0.592 2273 G N 1.802 110.713 108.800 0.186 0.000 2.176 2273 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 2273 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 2273 G C -0.367 174.565 174.900 0.054 0.000 1.024 2273 G CA 0.115 45.268 45.100 0.089 0.000 0.755 2273 G HN 0.681 nan 8.290 nan 0.000 0.507 2274 E N -1.260 118.969 120.200 0.048 0.000 2.429 2274 E HA 0.640 4.990 4.350 -0.000 0.000 0.276 2274 E C 0.098 176.769 176.600 0.117 0.000 0.953 2274 E CA -0.184 56.239 56.400 0.039 0.000 0.787 2274 E CB 2.049 31.740 29.700 -0.015 0.000 1.307 2274 E HN 1.653 nan 8.360 nan 0.000 0.458 2275 G N 1.881 110.760 108.800 0.132 0.000 2.742 2275 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 2275 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 2275 G C -0.499 174.538 174.900 0.229 0.000 1.220 2275 G CA -0.285 44.991 45.100 0.293 0.000 0.783 2275 G HN 0.532 nan 8.290 nan 0.000 0.646 2276 D N -0.043 120.508 120.400 0.252 0.000 2.652 2276 D HA 0.307 4.947 4.640 -0.000 0.000 0.261 2276 D C 0.760 176.865 176.300 -0.324 0.000 1.024 2276 D CA 1.271 55.261 54.000 -0.017 0.000 0.958 2276 D CB 0.317 41.277 40.800 0.266 0.000 1.113 2276 D HN 0.325 nan 8.370 nan 0.000 0.471 2277 F N -1.348 118.799 119.950 0.328 0.000 2.726 2277 F HA 0.337 4.864 4.527 -0.000 0.000 0.324 2277 F C -0.999 174.507 175.800 -0.491 0.000 1.140 2277 F CA -1.290 56.724 58.000 0.023 0.000 0.964 2277 F CB 1.756 40.563 39.000 -0.322 0.000 1.399 2277 F HN -0.304 nan 8.300 nan 0.000 0.491 2278 Y N 1.881 121.690 120.300 -0.818 0.000 2.478 2278 Y HA 0.470 5.020 4.550 -0.000 0.000 0.329 2278 Y C -1.163 174.560 175.900 -0.295 0.000 0.967 2278 Y CA -0.948 56.657 58.100 -0.825 0.000 1.255 2278 Y CB 0.169 37.852 38.460 -1.294 0.000 1.103 2278 Y HN 0.377 nan 8.280 nan 0.000 0.497 2279 Y N 3.542 123.702 120.300 -0.233 0.000 2.301 2279 Y HA 0.197 4.747 4.550 -0.000 0.000 0.328 2279 Y C 0.252 176.019 175.900 -0.222 0.000 1.242 2279 Y CA -0.318 57.739 58.100 -0.072 0.000 1.323 2279 Y CB 0.527 39.097 38.460 0.184 0.000 1.266 2279 Y HN 0.566 nan 8.280 nan 0.000 0.527 2280 H N 0.625 119.759 119.070 0.107 0.000 2.457 2280 H HA 0.492 5.048 4.556 -0.000 0.000 0.335 2280 H C 0.202 175.604 175.328 0.123 0.000 1.115 2280 H CA -0.352 55.728 56.048 0.053 0.000 1.219 2280 H CB 1.515 31.355 29.762 0.131 0.000 1.471 2280 H HN 0.917 nan 8.280 nan 0.000 0.491 2281 A N 4.018 127.082 122.820 0.407 0.000 2.167 2281 A HA 0.008 4.328 4.320 -0.000 0.000 0.214 2281 A C 2.211 179.917 177.584 0.204 0.000 1.151 2281 A CA 0.973 53.192 52.037 0.303 0.000 0.735 2281 A CB -0.583 18.538 19.000 0.202 0.000 0.802 2281 A HN 0.814 nan 8.150 nan 0.000 0.467 2282 A N -0.299 122.487 122.820 -0.058 0.000 1.978 2282 A HA 0.122 4.442 4.320 -0.000 0.000 0.220 2282 A C 0.824 178.278 177.584 -0.217 0.000 1.170 2282 A CA 1.018 52.847 52.037 -0.347 0.000 0.636 2282 A CB -0.254 18.215 19.000 -0.884 0.000 0.810 2282 A HN 0.407 nan 8.150 nan 0.000 0.448 2283 I N -0.856 119.666 120.570 -0.080 0.000 2.534 2283 I HA 0.541 4.711 4.170 -0.000 0.000 0.288 2283 I C -1.088 175.215 176.117 0.310 0.000 1.077 2283 I CA -0.645 60.698 61.300 0.072 0.000 1.051 2283 I CB 1.152 39.247 38.000 0.158 0.000 1.234 2283 I HN 0.294 nan 8.210 nan 0.000 0.425 2284 F N 2.708 122.801 119.950 0.238 0.000 2.631 2284 F HA 0.969 5.496 4.527 -0.000 0.000 0.308 2284 F C -0.174 175.740 175.800 0.191 0.000 1.097 2284 F CA -0.668 57.484 58.000 0.253 0.000 0.952 2284 F CB 1.890 41.019 39.000 0.215 0.000 1.307 2284 F HN 0.623 nan 8.300 nan 0.000 0.450 2285 G N -0.525 108.383 108.800 0.180 0.000 2.749 2285 G HA2 0.842 4.802 3.960 -0.000 0.000 0.300 2285 G HA3 0.842 4.802 3.960 -0.000 0.000 0.300 2285 G C -0.813 173.989 174.900 -0.163 0.000 1.352 2285 G CA -0.635 44.258 45.100 -0.345 0.000 0.789 2285 G HN 1.914 nan 8.290 nan 0.000 0.509 2286 G N -1.851 106.799 108.800 -0.250 0.000 2.369 2286 G HA2 0.537 4.497 3.960 -0.000 0.000 0.307 2286 G HA3 0.537 4.497 3.960 -0.000 0.000 0.307 2286 G C -0.020 174.913 174.900 0.055 0.000 1.327 2286 G CA 0.702 45.798 45.100 -0.008 0.000 0.963 2286 G HN 1.889 nan 8.290 nan 0.000 0.590 2287 T N -0.812 113.783 114.554 0.068 0.000 2.802 2287 T HA 0.477 4.827 4.350 -0.000 0.000 0.305 2287 T C -0.828 173.824 174.700 -0.080 0.000 1.053 2287 T CA 0.076 62.109 62.100 -0.111 0.000 1.058 2287 T CB 1.352 70.114 68.868 -0.176 0.000 0.988 2287 T HN 0.211 nan 8.240 nan 0.000 0.539 2288 P HA -0.119 nan 4.420 nan 0.000 0.214 2288 P C 1.764 179.008 177.300 -0.093 0.000 1.163 2288 P CA 1.777 64.811 63.100 -0.111 0.000 0.889 2288 P CB -0.393 31.219 31.700 -0.147 0.000 0.790 2289 T N -0.609 113.891 114.554 -0.090 0.000 2.685 2289 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 2289 T C 1.801 176.483 174.700 -0.031 0.000 1.034 2289 T CA 1.335 63.398 62.100 -0.062 0.000 1.149 2289 T CB -0.819 68.022 68.868 -0.046 0.000 0.860 2289 T HN 0.125 nan 8.240 nan 0.000 0.449 2290 Q N 0.564 120.359 119.800 -0.009 0.000 1.967 2290 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 2290 Q C 2.786 178.781 176.000 -0.008 0.000 0.985 2290 Q CA 1.133 56.954 55.803 0.030 0.000 0.839 2290 Q CB -1.137 27.645 28.738 0.073 0.000 0.906 2290 Q HN 0.448 nan 8.270 nan 0.000 0.423 2291 V N 1.499 121.410 119.914 -0.004 0.000 2.469 2291 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 2291 V C 2.398 178.463 176.094 -0.049 0.000 1.064 2291 V CA 1.434 63.744 62.300 0.016 0.000 1.066 2291 V CB -0.788 31.069 31.823 0.057 0.000 0.667 2291 V HN 0.241 nan 8.190 nan 0.000 0.461 2292 L N 0.949 122.132 121.223 -0.067 0.000 2.012 2292 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 2292 L C 2.029 178.840 176.870 -0.098 0.000 1.073 2292 L CA 2.245 57.031 54.840 -0.089 0.000 0.748 2292 L CB -0.989 41.014 42.059 -0.095 0.000 0.891 2292 L HN 0.312 nan 8.230 nan 0.000 0.431 2293 N N -0.259 118.394 118.700 -0.078 0.000 2.039 2293 N HA -0.150 4.589 4.740 -0.000 0.000 0.193 2293 N C 1.849 177.187 175.510 -0.287 0.000 1.044 2293 N CA 2.083 55.090 53.050 -0.073 0.000 0.847 2293 N CB -0.346 38.184 38.487 0.072 0.000 1.030 2293 N HN 0.404 nan 8.380 nan 0.000 0.422 2294 I N 0.300 120.512 120.570 -0.596 0.000 2.113 2294 I HA -0.406 3.764 4.170 -0.000 0.000 0.242 2294 I C 2.334 177.994 176.117 -0.760 0.000 1.057 2294 I CA 1.887 62.444 61.300 -1.237 0.000 1.314 2294 I CB -1.114 36.247 38.000 -1.064 0.000 1.022 2294 I HN 0.402 nan 8.210 nan 0.000 0.408 2295 T N -1.547 112.766 114.554 -0.401 0.000 2.668 2295 T HA -0.263 4.087 4.350 -0.000 0.000 0.262 2295 T C 1.845 176.456 174.700 -0.148 0.000 1.045 2295 T CA 1.391 63.355 62.100 -0.226 0.000 1.152 2295 T CB -0.687 68.134 68.868 -0.079 0.000 0.864 2295 T HN 0.347 nan 8.240 nan 0.000 0.419 2296 Q N 0.518 120.245 119.800 -0.122 0.000 2.133 2296 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 2296 Q C 2.538 178.547 176.000 0.015 0.000 0.991 2296 Q CA 1.798 57.571 55.803 -0.050 0.000 0.867 2296 Q CB -0.051 28.655 28.738 -0.054 0.000 0.911 2296 Q HN 0.546 nan 8.270 nan 0.000 0.417 2297 E N -0.376 119.805 120.200 -0.032 0.000 2.015 2297 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 2297 E C 2.186 178.776 176.600 -0.017 0.000 0.991 2297 E CA 1.117 57.531 56.400 0.022 0.000 0.802 2297 E CB -0.707 29.081 29.700 0.147 0.000 0.759 2297 E HN 0.438 nan 8.360 nan 0.000 0.447 2298 C N 1.041 120.269 119.300 -0.120 0.000 2.391 2298 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 2298 C C 2.506 177.385 174.990 -0.184 0.000 1.217 2298 C CA 0.805 59.729 59.018 -0.156 0.000 1.766 2298 C CB -1.360 26.237 27.740 -0.239 0.000 2.046 2298 C HN 0.369 nan 8.230 nan 0.000 0.475 2299 F N 1.690 121.509 119.950 -0.218 0.000 2.026 2299 F HA -0.167 4.359 4.527 -0.000 0.000 0.296 2299 F C 2.456 178.161 175.800 -0.159 0.000 1.133 2299 F CA 2.034 59.920 58.000 -0.190 0.000 1.188 2299 F CB -0.594 38.322 39.000 -0.139 0.000 0.968 2299 F HN 0.080 nan 8.300 nan 0.000 0.476 2300 K N -0.099 120.324 120.400 0.039 0.000 2.163 2300 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 2300 K C 2.170 178.682 176.600 -0.147 0.000 1.048 2300 K CA 1.417 57.676 56.287 -0.046 0.000 0.928 2300 K CB -0.984 31.537 32.500 0.036 0.000 0.716 2300 K HN 0.561 nan 8.250 nan 0.000 0.459 2301 G N 1.239 109.950 108.800 -0.147 0.000 2.496 2301 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 2301 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 2301 G C 1.412 176.166 174.900 -0.243 0.000 1.234 2301 G CA 0.883 45.934 45.100 -0.082 0.000 0.807 2301 G HN 0.214 nan 8.290 nan 0.000 0.543 2302 I N 1.000 121.151 120.570 -0.698 0.000 2.502 2302 I HA -0.138 4.032 4.170 -0.000 0.000 0.258 2302 I C 2.484 178.368 176.117 -0.388 0.000 1.172 2302 I CA 0.352 61.300 61.300 -0.588 0.000 1.430 2302 I CB -0.269 37.365 38.000 -0.611 0.000 1.086 2302 I HN 0.113 nan 8.210 nan 0.000 0.440 2303 L N 1.272 122.199 121.223 -0.492 0.000 2.044 2303 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 2303 L C 2.475 179.215 176.870 -0.216 0.000 1.075 2303 L CA 1.897 56.473 54.840 -0.441 0.000 0.747 2303 L CB -0.476 41.242 42.059 -0.568 0.000 0.903 2303 L HN 0.264 nan 8.230 nan 0.000 0.435 2304 K N -0.023 120.287 120.400 -0.150 0.000 1.965 2304 K HA -0.237 4.083 4.320 -0.000 0.000 0.218 2304 K C 1.628 178.194 176.600 -0.056 0.000 1.048 2304 K CA 1.795 58.038 56.287 -0.074 0.000 0.960 2304 K CB -0.440 32.039 32.500 -0.036 0.000 0.732 2304 K HN 0.178 nan 8.250 nan 0.000 0.444 2305 D N 0.589 120.977 120.400 -0.020 0.000 2.973 2305 D HA -0.249 4.391 4.640 -0.000 0.000 0.203 2305 D C 1.798 178.080 176.300 -0.031 0.000 1.096 2305 D CA 1.995 55.997 54.000 0.003 0.000 0.876 2305 D CB -0.177 40.671 40.800 0.079 0.000 0.979 2305 D HN 0.025 nan 8.370 nan 0.000 0.495 2306 K N 0.339 120.700 120.400 -0.064 0.000 2.026 2306 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 2306 K C 2.003 178.573 176.600 -0.050 0.000 1.048 2306 K CA 1.109 57.361 56.287 -0.059 0.000 0.929 2306 K CB -0.152 32.297 32.500 -0.086 0.000 0.713 2306 K HN 0.138 nan 8.250 nan 0.000 0.439 2307 K N 0.460 120.824 120.400 -0.059 0.000 2.286 2307 K HA -0.068 4.251 4.320 -0.000 0.000 0.203 2307 K C 0.649 177.229 176.600 -0.035 0.000 1.045 2307 K CA 1.090 57.351 56.287 -0.045 0.000 0.935 2307 K CB -0.033 32.439 32.500 -0.047 0.000 0.737 2307 K HN 0.176 nan 8.250 nan 0.000 0.460 2308 N N 1.308 119.988 118.700 -0.034 0.000 2.238 2308 N HA -0.055 4.685 4.740 -0.000 0.000 0.222 2308 N C -0.866 174.628 175.510 -0.028 0.000 1.133 2308 N CA 0.163 53.195 53.050 -0.030 0.000 0.854 2308 N CB 0.531 38.999 38.487 -0.031 0.000 1.041 2308 N HN 0.090 nan 8.380 nan 0.000 0.510 2309 D N 1.437 121.821 120.400 -0.026 0.000 3.038 2309 D HA -0.219 4.421 4.640 -0.000 0.000 0.229 2309 D C -0.791 175.495 176.300 -0.022 0.000 1.182 2309 D CA 0.618 54.605 54.000 -0.022 0.000 0.852 2309 D CB -1.210 39.578 40.800 -0.020 0.000 0.932 2309 D HN 0.400 nan 8.370 nan 0.000 0.406 2310 I N 1.294 121.852 120.570 -0.020 0.000 2.590 2310 I HA 0.151 4.321 4.170 -0.000 0.000 0.283 2310 I C -0.848 175.263 176.117 -0.011 0.000 1.154 2310 I CA -0.784 60.503 61.300 -0.022 0.000 1.067 2310 I CB 1.217 39.200 38.000 -0.029 0.000 1.243 2310 I HN -0.016 nan 8.210 nan 0.000 0.451 2311 E N 6.298 126.485 120.200 -0.021 0.000 2.089 2311 E HA 0.505 4.855 4.350 -0.000 0.000 0.284 2311 E C -0.117 176.423 176.600 -0.100 0.000 1.023 2311 E CA -0.259 56.132 56.400 -0.016 0.000 0.819 2311 E CB 1.303 31.015 29.700 0.020 0.000 1.076 2311 E HN 0.559 nan 8.360 nan 0.000 0.396 2312 A N 5.105 127.882 122.820 -0.072 0.000 2.524 2312 A HA -0.014 4.306 4.320 -0.000 0.000 0.250 2312 A C 1.313 178.702 177.584 -0.324 0.000 1.078 2312 A CA -0.130 51.811 52.037 -0.160 0.000 0.761 2312 A CB 0.199 19.097 19.000 -0.169 0.000 1.012 2312 A HN 0.823 nan 8.150 nan 0.000 0.500 2313 Q N 0.937 120.536 119.800 -0.334 0.000 2.195 2313 Q HA -0.259 4.081 4.340 -0.000 0.000 0.220 2313 Q C -0.087 175.308 176.000 -1.009 0.000 1.070 2313 Q CA 2.846 58.302 55.803 -0.578 0.000 0.945 2313 Q CB -0.276 28.261 28.738 -0.336 0.000 1.085 2313 Q HN 0.931 nan 8.270 nan 0.000 0.452 2314 W N -0.578 120.563 121.300 -0.265 0.000 1.505 2314 W HA 0.290 4.950 4.660 -0.000 0.000 0.300 2314 W C 0.207 176.673 176.519 -0.088 0.000 0.826 2314 W CA -0.248 56.966 57.345 -0.220 0.000 2.485 2314 W CB -0.232 29.263 29.460 0.058 0.000 2.163 2314 W HN 0.418 nan 8.180 nan 0.000 0.518 2315 H N -0.695 118.476 119.070 0.167 0.000 1.452 2315 H HA -0.388 4.168 4.556 -0.000 0.000 0.090 2315 H C 1.699 177.165 175.328 0.230 0.000 2.623 2315 H CA 1.530 57.675 56.048 0.162 0.000 1.901 2315 H CB -1.090 28.730 29.762 0.097 0.000 2.257 2315 H HN 0.216 nan 8.280 nan 0.000 0.961 2316 D N 0.620 121.186 120.400 0.276 0.000 2.191 2316 D HA -0.291 4.349 4.640 -0.000 0.000 0.190 2316 D C 1.771 178.168 176.300 0.162 0.000 1.007 2316 D CA 2.260 56.345 54.000 0.142 0.000 0.865 2316 D CB -0.868 39.956 40.800 0.041 0.000 0.929 2316 D HN 0.789 nan 8.370 nan 0.000 0.447 2317 E N 0.238 120.552 120.200 0.189 0.000 2.085 2317 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 2317 E C 1.697 178.376 176.600 0.131 0.000 0.994 2317 E CA 1.554 58.040 56.400 0.143 0.000 0.801 2317 E CB -0.199 29.607 29.700 0.178 0.000 0.743 2317 E HN 0.176 nan 8.360 nan 0.000 0.453 2318 S N -0.671 115.145 115.700 0.194 0.000 2.555 2318 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 2318 S C 1.218 175.772 174.600 -0.075 0.000 0.978 2318 S CA 0.225 58.493 58.200 0.114 0.000 0.934 2318 S CB -0.179 63.082 63.200 0.103 0.000 0.766 2318 S HN 0.401 nan 8.310 nan 0.000 0.533 2319 H N -0.206 118.855 119.070 -0.014 0.000 2.379 2319 H HA 0.163 4.718 4.556 -0.000 0.000 0.308 2319 H C 2.101 177.367 175.328 -0.104 0.000 1.047 2319 H CA 0.724 56.735 56.048 -0.061 0.000 1.371 2319 H CB -0.607 29.111 29.762 -0.075 0.000 1.449 2319 H HN 0.245 nan 8.280 nan 0.000 0.564 2320 L N 1.830 123.030 121.223 -0.039 0.000 2.103 2320 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 2320 L C 1.816 178.611 176.870 -0.125 0.000 1.080 2320 L CA 1.561 56.238 54.840 -0.273 0.000 0.764 2320 L CB -0.550 41.312 42.059 -0.328 0.000 0.890 2320 L HN 0.183 nan 8.230 nan 0.000 0.435 2321 N N -0.620 118.092 118.700 0.021 0.000 2.171 2321 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 2321 N C 1.864 177.368 175.510 -0.009 0.000 1.021 2321 N CA 0.968 54.093 53.050 0.125 0.000 0.854 2321 N CB -0.153 38.362 38.487 0.046 0.000 0.994 2321 N HN 0.333 nan 8.380 nan 0.000 0.426 2322 K N 0.799 121.124 120.400 -0.125 0.000 2.063 2322 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 2322 K C 2.007 178.561 176.600 -0.078 0.000 1.048 2322 K CA 0.952 57.146 56.287 -0.155 0.000 0.928 2322 K CB -0.550 31.859 32.500 -0.152 0.000 0.713 2322 K HN 0.246 nan 8.250 nan 0.000 0.442 2323 Y N 0.157 120.352 120.300 -0.175 0.000 2.145 2323 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 2323 Y C 1.992 177.798 175.900 -0.157 0.000 1.145 2323 Y CA 1.793 59.757 58.100 -0.227 0.000 1.148 2323 Y CB -0.663 37.558 38.460 -0.399 0.000 0.981 2323 Y HN 0.005 nan 8.280 nan 0.000 0.507 2324 F N -1.022 118.980 119.950 0.087 0.000 2.451 2324 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 2324 F C 2.064 177.815 175.800 -0.081 0.000 1.101 2324 F CA 0.257 58.231 58.000 -0.043 0.000 1.436 2324 F CB -0.031 38.821 39.000 -0.247 0.000 1.074 2324 F HN 0.231 nan 8.300 nan 0.000 0.553 2325 L N 0.252 121.540 121.223 0.109 0.000 2.007 2325 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 2325 L C 1.984 178.764 176.870 -0.149 0.000 1.073 2325 L CA 1.790 56.625 54.840 -0.009 0.000 0.744 2325 L CB -0.689 41.317 42.059 -0.088 0.000 0.898 2325 L HN 0.045 nan 8.230 nan 0.000 0.435 2326 L N -0.412 120.689 121.223 -0.203 0.000 2.201 2326 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 2326 L C 0.258 176.935 176.870 -0.321 0.000 1.105 2326 L CA 0.608 55.302 54.840 -0.243 0.000 0.775 2326 L CB -0.242 41.669 42.059 -0.246 0.000 0.913 2326 L HN 0.375 nan 8.230 nan 0.000 0.440 2327 N N 0.599 119.035 118.700 -0.440 0.000 2.617 2327 N HA 0.189 4.929 4.740 -0.000 0.000 0.263 2327 N C -0.983 174.391 175.510 -0.226 0.000 1.074 2327 N CA -0.210 52.576 53.050 -0.439 0.000 0.841 2327 N CB 1.302 39.273 38.487 -0.860 0.000 1.221 2327 N HN 0.095 nan 8.380 nan 0.000 0.529 2328 K N 2.104 122.323 120.400 -0.303 0.000 2.298 2328 K HA 0.252 4.572 4.320 -0.000 0.000 0.280 2328 K C -2.171 174.360 176.600 -0.116 0.000 1.032 2328 K CA -1.278 54.738 56.287 -0.451 0.000 0.958 2328 K CB 0.645 32.341 32.500 -1.339 0.000 0.978 2328 K HN 0.262 nan 8.250 nan 0.000 0.472 2329 P HA -0.041 nan 4.420 nan 0.000 0.271 2329 P C 0.569 178.019 177.300 0.251 0.000 1.216 2329 P CA -0.024 63.069 63.100 -0.012 0.000 0.771 2329 P CB 0.747 32.160 31.700 -0.479 0.000 0.864 2330 T N 0.368 115.030 114.554 0.181 0.000 2.867 2330 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 2330 T C 0.751 175.519 174.700 0.114 0.000 1.057 2330 T CA 1.023 63.242 62.100 0.198 0.000 1.136 2330 T CB 0.038 68.999 68.868 0.155 0.000 0.874 2330 T HN 0.362 nan 8.240 nan 0.000 0.466 2331 K N -0.159 120.259 120.400 0.031 0.000 2.340 2331 K HA 0.724 5.044 4.320 -0.000 0.000 0.244 2331 K C -1.635 174.905 176.600 -0.099 0.000 0.973 2331 K CA -1.089 55.168 56.287 -0.050 0.000 0.828 2331 K CB 1.829 34.281 32.500 -0.079 0.000 1.226 2331 K HN 0.141 nan 8.250 nan 0.000 0.437 2332 I N 3.491 123.967 120.570 -0.157 0.000 2.582 2332 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 2332 I C -0.927 175.036 176.117 -0.256 0.000 1.066 2332 I CA -0.914 60.275 61.300 -0.184 0.000 1.053 2332 I CB 1.910 39.786 38.000 -0.206 0.000 1.241 2332 I HN 0.404 nan 8.210 nan 0.000 0.421 2333 L N 4.669 125.743 121.223 -0.247 0.000 2.289 2333 L HA 0.416 4.755 4.340 -0.000 0.000 0.285 2333 L C 0.623 177.275 176.870 -0.364 0.000 1.049 2333 L CA -0.520 54.084 54.840 -0.393 0.000 0.804 2333 L CB 1.578 43.373 42.059 -0.440 0.000 1.195 2333 L HN 0.679 nan 8.230 nan 0.000 0.428 2334 S N 2.551 117.897 115.700 -0.589 0.000 2.589 2334 S HA 0.200 4.670 4.470 -0.000 0.000 0.265 2334 S C -1.892 172.379 174.600 -0.548 0.000 1.342 2334 S CA -0.934 56.642 58.200 -1.039 0.000 1.005 2334 S CB 0.696 62.652 63.200 -2.073 0.000 0.909 2334 S HN 0.467 nan 8.310 nan 0.000 0.555 2335 P HA 0.038 nan 4.420 nan 0.000 0.234 2335 P C 0.689 178.006 177.300 0.028 0.000 1.167 2335 P CA 0.702 63.778 63.100 -0.040 0.000 0.763 2335 P CB -0.106 31.706 31.700 0.186 0.000 0.835 2336 E N -1.563 118.507 120.200 -0.217 0.000 2.209 2336 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 2336 E C 0.946 177.467 176.600 -0.132 0.000 0.993 2336 E CA 1.102 57.389 56.400 -0.189 0.000 0.819 2336 E CB -0.483 29.079 29.700 -0.230 0.000 0.745 2336 E HN 0.423 nan 8.360 nan 0.000 0.477 2337 Y N -1.815 118.416 120.300 -0.115 0.000 2.500 2337 Y HA 0.113 4.663 4.550 -0.000 0.000 0.270 2337 Y C 0.969 176.955 175.900 0.144 0.000 1.134 2337 Y CA -0.001 58.074 58.100 -0.042 0.000 1.293 2337 Y CB 0.797 39.108 38.460 -0.248 0.000 1.063 2337 Y HN 0.015 nan 8.280 nan 0.000 0.534 2338 C N 1.609 121.087 119.300 0.297 0.000 3.370 2338 C HA 0.211 4.671 4.460 -0.000 0.000 0.190 2338 C C -0.466 174.814 174.990 0.484 0.000 1.647 2338 C CA -0.997 58.221 59.018 0.334 0.000 1.277 2338 C CB -1.429 26.462 27.740 0.253 0.000 2.037 2338 C HN 0.524 nan 8.230 nan 0.000 0.537 2339 W N 2.327 123.663 121.300 0.061 0.000 2.376 2339 W HA 0.400 5.060 4.660 -0.001 0.000 0.322 2339 W C -0.687 175.577 176.519 -0.427 0.000 1.160 2339 W CA 0.187 57.423 57.345 -0.181 0.000 1.218 2339 W CB 0.982 30.231 29.460 -0.351 0.000 1.205 2339 W HN 0.458 nan 8.180 nan 0.000 0.559 2340 D N 4.402 123.790 120.400 -1.686 0.000 2.396 2340 D HA 0.080 4.719 4.640 -0.000 0.000 0.225 2340 D C 0.455 175.985 176.300 -1.283 0.000 1.121 2340 D CA -0.240 52.731 54.000 -1.716 0.000 0.853 2340 D CB 0.202 39.684 40.800 -2.198 0.000 1.043 2340 D HN 0.347 nan 8.370 nan 0.000 0.500 2341 Y N 1.870 121.937 120.300 -0.389 0.000 2.651 2341 Y HA -0.181 4.369 4.550 -0.000 0.000 0.296 2341 Y C 1.655 177.537 175.900 -0.030 0.000 1.150 2341 Y CA 0.433 58.521 58.100 -0.020 0.000 1.348 2341 Y CB 0.062 38.602 38.460 0.133 0.000 0.983 2341 Y HN 0.591 nan 8.280 nan 0.000 0.555 2342 H N -0.267 118.705 119.070 -0.164 0.000 2.319 2342 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 2342 H C 2.116 177.305 175.328 -0.231 0.000 1.092 2342 H CA 2.052 58.047 56.048 -0.088 0.000 1.302 2342 H CB -0.532 29.277 29.762 0.078 0.000 1.373 2342 H HN 0.320 nan 8.280 nan 0.000 0.497 2343 I N -0.432 119.818 120.570 -0.532 0.000 2.423 2343 I HA -0.100 4.070 4.170 -0.000 0.000 0.254 2343 I C 0.967 177.042 176.117 -0.070 0.000 1.151 2343 I CA 0.860 61.802 61.300 -0.598 0.000 1.421 2343 I CB -0.589 36.775 38.000 -1.060 0.000 1.079 2343 I HN 0.402 nan 8.210 nan 0.000 0.431 2344 G N 1.719 110.604 108.800 0.141 0.000 3.285 2344 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.685 2344 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.685 2344 G C -0.254 174.863 174.900 0.361 0.000 0.938 2344 G CA -0.681 44.581 45.100 0.270 0.000 0.778 2344 G HN 0.293 nan 8.290 nan 0.000 0.515 2345 L N 4.116 125.576 121.223 0.395 0.000 4.149 2345 L HA 0.023 4.363 4.340 -0.000 0.000 0.325 2345 L C -0.076 176.801 176.870 0.013 0.000 1.180 2345 L CA 0.191 55.113 54.840 0.137 0.000 1.130 2345 L CB -0.040 42.097 42.059 0.130 0.000 1.643 2345 L HN 0.635 nan 8.230 nan 0.000 0.369 2346 P HA 0.211 nan 4.420 nan 0.000 0.323 2346 P C 0.504 177.757 177.300 -0.079 0.000 1.309 2346 P CA 0.127 63.220 63.100 -0.012 0.000 0.739 2346 P CB 0.617 32.359 31.700 0.070 0.000 1.454 2347 A N -0.283 122.514 122.820 -0.038 0.000 1.898 2347 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 2347 A C 1.561 179.093 177.584 -0.086 0.000 1.181 2347 A CA 2.115 54.120 52.037 -0.053 0.000 0.620 2347 A CB -1.560 17.419 19.000 -0.035 0.000 0.819 2347 A HN 0.491 nan 8.150 nan 0.000 0.442 2348 D N -0.339 120.016 120.400 -0.076 0.000 2.347 2348 D HA 0.027 4.667 4.640 -0.000 0.000 0.215 2348 D C 0.097 176.358 176.300 -0.066 0.000 0.976 2348 D CA 0.309 54.244 54.000 -0.108 0.000 0.884 2348 D CB -0.050 40.700 40.800 -0.084 0.000 0.915 2348 D HN 0.250 nan 8.370 nan 0.000 0.526 2349 I N 1.988 122.421 120.570 -0.227 0.000 2.243 2349 I HA 0.057 4.227 4.170 -0.000 0.000 0.297 2349 I C 1.314 177.297 176.117 -0.223 0.000 1.161 2349 I CA -0.396 60.678 61.300 -0.377 0.000 1.298 2349 I CB 0.278 37.695 38.000 -0.972 0.000 1.475 2349 I HN -0.189 nan 8.210 nan 0.000 0.561 2350 K N 3.161 123.505 120.400 -0.093 0.000 1.992 2350 K HA 0.116 4.436 4.320 -0.000 0.000 0.210 2350 K C 0.428 176.989 176.600 -0.064 0.000 1.036 2350 K CA 0.814 57.066 56.287 -0.058 0.000 0.946 2350 K CB 0.084 32.580 32.500 -0.007 0.000 0.742 2350 K HN 0.205 nan 8.250 nan 0.000 0.442 2351 L N 2.248 123.437 121.223 -0.057 0.000 2.298 2351 L HA 0.261 4.600 4.340 -0.000 0.000 0.284 2351 L C -1.048 175.733 176.870 -0.147 0.000 1.013 2351 L CA -0.861 53.934 54.840 -0.075 0.000 0.824 2351 L CB 1.324 43.358 42.059 -0.042 0.000 1.221 2351 L HN -0.150 nan 8.230 nan 0.000 0.418 2352 V N 6.392 126.241 119.914 -0.109 0.000 2.470 2352 V HA 0.184 4.304 4.120 -0.000 0.000 0.276 2352 V C 1.001 177.033 176.094 -0.104 0.000 1.040 2352 V CA -0.331 61.897 62.300 -0.120 0.000 1.008 2352 V CB 0.716 32.519 31.823 -0.033 0.000 0.990 2352 V HN 0.709 nan 8.190 nan 0.000 0.477 2353 K N 3.161 123.454 120.400 -0.179 0.000 2.202 2353 K HA 0.362 4.682 4.320 -0.000 0.000 0.201 2353 K C 0.331 177.017 176.600 0.143 0.000 1.051 2353 K CA 0.785 57.011 56.287 -0.102 0.000 0.977 2353 K CB 0.330 32.600 32.500 -0.383 0.000 0.792 2353 K HN 0.656 nan 8.250 nan 0.000 0.469 2354 M N 0.134 119.800 119.600 0.110 0.000 2.414 2354 M HA 0.244 4.724 4.480 -0.000 0.000 0.287 2354 M C -1.699 174.661 176.300 0.100 0.000 1.181 2354 M CA -0.435 54.904 55.300 0.064 0.000 0.933 2354 M CB 2.202 34.740 32.600 -0.103 0.000 1.732 2354 M HN 0.109 nan 8.290 nan 0.000 0.486 2355 S N 1.335 117.108 115.700 0.121 0.000 2.632 2355 S HA 0.736 5.206 4.470 -0.000 0.000 0.289 2355 S C -0.756 174.029 174.600 0.309 0.000 1.115 2355 S CA -0.875 57.428 58.200 0.171 0.000 0.889 2355 S CB 1.214 64.487 63.200 0.121 0.000 1.116 2355 S HN 0.752 nan 8.310 nan 0.000 0.486 2356 W N 1.134 122.432 121.300 -0.003 0.000 1.629 2356 W HA 0.520 5.180 4.660 -0.001 0.000 0.623 2356 W C 1.051 177.597 176.519 0.046 0.000 1.622 2356 W CA -0.115 57.229 57.345 -0.002 0.000 1.726 2356 W CB -0.713 28.740 29.460 -0.011 0.000 3.165 2356 W HN 0.585 nan 8.180 nan 0.000 0.794 2357 Q N -1.137 118.876 119.800 0.356 0.000 2.857 2357 Q HA 0.228 4.568 4.340 -0.000 0.000 0.319 2357 Q C 0.203 176.384 176.000 0.302 0.000 0.963 2357 Q CA -0.488 55.485 55.803 0.285 0.000 0.770 2357 Q CB 0.765 29.629 28.738 0.210 0.000 1.492 2357 Q HN 0.402 nan 8.270 nan 0.000 0.493 2358 T N 0.000 114.727 114.554 0.289 0.000 3.816 2358 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 2358 T CA 0.000 62.248 62.100 0.247 0.000 1.349 2358 T CB 0.000 68.958 68.868 0.150 0.000 0.612 2358 T HN 0.000 nan 8.240 nan 0.000 0.658