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 2p8r_1_A DATA FIRST_RESID 2062 DATA SEQUENCE SRTEWRVRAI SSTNLHLRTQ HIYVNSDDVK DTGYTYILPK NILKKFITIS DATA SEQUENCE DLRTQIAGFM YGVSPPDNPQ VKEIRCIVLV PQTGSHQQVN LPTQLPDHEL DATA SEQUENCE LRDFEPLGWM HTQPNELPQL SPQDVTTHAK LLTDNISWDG EKTVMITCSF DATA SEQUENCE TPGSVSLTAY KLTPSGYEWG KANTDKGNNP KGYMPTHYEK VQMLLSDRFL DATA SEQUENCE GYFMVPSNGV WNYNFQGQRW SPAMKFDVCL SNPKEYYHED HKPVHF 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 2062 S HA 0.000 nan 4.470 nan 0.000 0.327 2062 S C 0.000 174.483 174.600 -0.195 0.000 1.055 2062 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2062 S CB 0.000 63.218 63.200 0.030 0.000 0.593 2063 R N 2.544 122.721 120.500 -0.539 0.000 2.090 2063 R HA -0.005 4.335 4.340 0.000 0.000 0.228 2063 R C 1.285 177.442 176.300 -0.238 0.000 1.110 2063 R CA 1.904 57.558 56.100 -0.744 0.000 0.973 2063 R CB -1.168 28.671 30.300 -0.767 0.000 0.869 2063 R HN 0.499 nan 8.270 nan 0.000 0.440 2064 T N 1.274 115.735 114.554 -0.154 0.000 2.777 2064 T HA -0.151 4.199 4.350 0.000 0.000 0.266 2064 T C 1.598 176.276 174.700 -0.037 0.000 1.040 2064 T CA 1.616 63.671 62.100 -0.076 0.000 1.141 2064 T CB -0.123 68.704 68.868 -0.069 0.000 0.868 2064 T HN 0.470 nan 8.240 nan 0.000 0.444 2065 E N 0.005 120.194 120.200 -0.018 0.000 2.077 2065 E HA -0.175 4.176 4.350 0.000 0.000 0.193 2065 E C 2.035 178.624 176.600 -0.019 0.000 0.989 2065 E CA 1.034 57.427 56.400 -0.011 0.000 0.800 2065 E CB -0.168 29.550 29.700 0.031 0.000 0.746 2065 E HN 0.627 nan 8.360 nan 0.000 0.452 2066 W N 1.857 123.086 121.300 -0.118 0.000 2.335 2066 W HA -0.221 4.439 4.660 0.000 0.000 0.311 2066 W C 1.845 178.255 176.519 -0.182 0.000 1.213 2066 W CA 1.656 58.929 57.345 -0.120 0.000 1.274 2066 W CB -0.260 29.216 29.460 0.026 0.000 1.148 2066 W HN 0.078 nan 8.180 nan 0.000 0.498 2067 R N -0.261 120.300 120.500 0.101 0.000 2.115 2067 R HA -0.134 4.207 4.340 0.000 0.000 0.230 2067 R C 2.095 178.322 176.300 -0.121 0.000 1.111 2067 R CA 1.614 57.721 56.100 0.012 0.000 0.976 2067 R CB -0.755 29.562 30.300 0.029 0.000 0.870 2067 R HN 0.111 nan 8.270 nan 0.000 0.445 2068 V N 0.943 120.773 119.914 -0.141 0.000 2.323 2068 V HA -0.212 3.908 4.120 0.000 0.000 0.244 2068 V C 2.305 178.245 176.094 -0.257 0.000 1.041 2068 V CA 1.637 63.843 62.300 -0.157 0.000 1.025 2068 V CB -0.420 31.333 31.823 -0.117 0.000 0.656 2068 V HN 0.284 nan 8.190 nan 0.000 0.451 2069 R N 0.197 120.446 120.500 -0.418 0.000 2.081 2069 R HA -0.122 4.218 4.340 0.000 0.000 0.235 2069 R C 2.440 178.321 176.300 -0.700 0.000 1.131 2069 R CA 1.448 57.161 56.100 -0.645 0.000 0.960 2069 R CB -0.646 29.008 30.300 -1.078 0.000 0.856 2069 R HN 0.528 nan 8.270 nan 0.000 0.436 2070 A N 1.332 123.716 122.820 -0.727 0.000 1.940 2070 A HA -0.168 4.152 4.320 0.000 0.000 0.219 2070 A C 2.143 179.625 177.584 -0.169 0.000 1.176 2070 A CA 1.327 53.135 52.037 -0.381 0.000 0.631 2070 A CB -0.495 18.354 19.000 -0.250 0.000 0.814 2070 A HN 0.191 nan 8.150 nan 0.000 0.446 2071 I N 0.482 120.954 120.570 -0.163 0.000 2.163 2071 I HA -0.243 3.927 4.170 0.000 0.000 0.240 2071 I C 2.925 178.998 176.117 -0.073 0.000 1.081 2071 I CA 1.616 62.864 61.300 -0.086 0.000 1.353 2071 I CB -0.434 37.520 38.000 -0.076 0.000 1.054 2071 I HN 0.503 nan 8.210 nan 0.000 0.407 2072 S N -0.046 115.587 115.700 -0.111 0.000 2.382 2072 S HA -0.163 4.308 4.470 0.000 0.000 0.228 2072 S C 2.038 176.599 174.600 -0.066 0.000 1.027 2072 S CA 1.499 59.646 58.200 -0.089 0.000 0.991 2072 S CB -0.645 62.486 63.200 -0.114 0.000 0.823 2072 S HN 0.307 nan 8.310 nan 0.000 0.469 2073 S N 1.951 117.608 115.700 -0.071 0.000 2.442 2073 S HA -0.066 4.404 4.470 0.000 0.000 0.236 2073 S C 2.040 176.667 174.600 0.046 0.000 1.007 2073 S CA 1.429 59.626 58.200 -0.005 0.000 0.965 2073 S CB -0.864 62.387 63.200 0.085 0.000 0.773 2073 S HN 0.940 nan 8.310 nan 0.000 0.504 2074 T N -0.611 113.974 114.554 0.050 0.000 3.155 2074 T HA 0.078 4.428 4.350 0.000 0.000 0.264 2074 T C 1.093 175.903 174.700 0.184 0.000 1.160 2074 T CA 0.737 62.900 62.100 0.105 0.000 1.075 2074 T CB -0.287 68.624 68.868 0.073 0.000 0.921 2074 T HN 0.115 nan 8.240 nan 0.000 0.533 2075 N N 0.066 118.822 118.700 0.093 0.000 2.280 2075 N HA 0.355 5.095 4.740 0.000 0.000 0.192 2075 N C 1.343 176.806 175.510 -0.078 0.000 1.109 2075 N CA -0.075 52.992 53.050 0.028 0.000 0.855 2075 N CB -0.301 38.169 38.487 -0.028 0.000 0.974 2075 N HN 0.393 nan 8.380 nan 0.000 0.482 2076 L N 0.529 121.764 121.223 0.020 0.000 2.127 2076 L HA -0.213 4.127 4.340 0.000 0.000 0.211 2076 L C 2.338 179.225 176.870 0.028 0.000 1.089 2076 L CA 1.114 55.964 54.840 0.015 0.000 0.757 2076 L CB -0.579 41.519 42.059 0.065 0.000 0.899 2076 L HN 0.474 nan 8.230 nan 0.000 0.434 2077 H N -0.109 118.997 119.070 0.060 0.000 2.489 2077 H HA -0.157 4.399 4.556 0.000 0.000 0.295 2077 H C 2.034 177.394 175.328 0.054 0.000 1.082 2077 H CA 1.095 57.179 56.048 0.059 0.000 1.295 2077 H CB -0.536 29.251 29.762 0.043 0.000 1.380 2077 H HN 0.378 nan 8.280 nan 0.000 0.548 2078 L N 0.511 121.351 121.223 -0.638 0.000 2.083 2078 L HA -0.124 4.216 4.340 0.000 0.000 0.209 2078 L C 2.992 179.824 176.870 -0.063 0.000 1.083 2078 L CA 1.246 55.872 54.840 -0.357 0.000 0.752 2078 L CB -0.358 41.518 42.059 -0.305 0.000 0.899 2078 L HN 0.189 nan 8.230 nan 0.000 0.433 2079 R N -0.304 120.198 120.500 0.004 0.000 2.193 2079 R HA -0.115 4.226 4.340 0.000 0.000 0.229 2079 R C 2.025 178.391 176.300 0.110 0.000 1.110 2079 R CA 1.652 57.825 56.100 0.123 0.000 0.988 2079 R CB -0.418 30.002 30.300 0.200 0.000 0.871 2079 R HN 0.472 nan 8.270 nan 0.000 0.458 2080 T N -2.435 112.159 114.554 0.066 0.000 3.194 2080 T HA 0.026 4.376 4.350 0.000 0.000 0.251 2080 T C 1.396 176.073 174.700 -0.038 0.000 1.132 2080 T CA 0.288 62.411 62.100 0.039 0.000 1.028 2080 T CB 0.228 69.136 68.868 0.068 0.000 0.976 2080 T HN 0.224 nan 8.240 nan 0.000 0.535 2081 Q N 0.149 119.888 119.800 -0.103 0.000 2.376 2081 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 2081 Q C 0.106 175.795 176.000 -0.519 0.000 0.921 2081 Q CA 0.539 56.165 55.803 -0.295 0.000 0.911 2081 Q CB 0.366 28.890 28.738 -0.356 0.000 1.032 2081 Q HN 0.672 nan 8.270 nan 0.000 0.510 2082 H N 0.215 119.258 119.070 -0.045 0.000 2.530 2082 H HA 0.333 4.890 4.556 0.000 0.000 0.246 2082 H C -0.750 174.489 175.328 -0.148 0.000 1.346 2082 H CA -0.239 55.743 56.048 -0.110 0.000 1.424 2082 H CB 0.185 29.963 29.762 0.028 0.000 1.445 2082 H HN 0.074 nan 8.280 nan 0.000 0.511 2083 I N 2.300 122.755 120.570 -0.192 0.000 2.392 2083 I HA 0.231 4.402 4.170 0.000 0.000 0.295 2083 I C -0.553 175.364 176.117 -0.334 0.000 0.985 2083 I CA -0.681 60.536 61.300 -0.139 0.000 1.221 2083 I CB 1.023 38.967 38.000 -0.094 0.000 1.366 2083 I HN 0.224 nan 8.210 nan 0.000 0.467 2084 Y N 4.196 124.494 120.300 -0.003 0.000 2.446 2084 Y HA 0.608 5.158 4.550 0.000 0.000 0.345 2084 Y C -0.307 175.569 175.900 -0.040 0.000 0.984 2084 Y CA -0.937 57.154 58.100 -0.014 0.000 1.058 2084 Y CB 2.137 40.592 38.460 -0.008 0.000 1.220 2084 Y HN 0.115 nan 8.280 nan 0.000 0.455 2085 V N 2.526 122.498 119.914 0.096 0.000 2.483 2085 V HA 0.249 4.370 4.120 0.000 0.000 0.297 2085 V C -0.647 175.454 176.094 0.011 0.000 1.027 2085 V CA -1.237 61.074 62.300 0.017 0.000 0.855 2085 V CB 1.676 33.486 31.823 -0.022 0.000 0.995 2085 V HN 0.832 nan 8.190 nan 0.000 0.424 2086 N N 2.767 121.451 118.700 -0.027 0.000 2.439 2086 N HA 0.149 4.889 4.740 0.000 0.000 0.243 2086 N C 0.413 175.877 175.510 -0.075 0.000 1.088 2086 N CA -0.252 52.772 53.050 -0.043 0.000 0.940 2086 N CB 0.655 39.107 38.487 -0.058 0.000 1.180 2086 N HN 0.618 nan 8.380 nan 0.000 0.505 2087 S N 1.526 117.198 115.700 -0.046 0.000 2.602 2087 S HA 0.071 4.542 4.470 0.000 0.000 0.240 2087 S C -0.770 173.809 174.600 -0.035 0.000 0.992 2087 S CA -0.495 57.677 58.200 -0.048 0.000 0.971 2087 S CB 0.156 63.338 63.200 -0.029 0.000 0.855 2087 S HN 0.631 nan 8.310 nan 0.000 0.481 2088 D N 3.953 124.335 120.400 -0.031 0.000 2.451 2088 D HA 0.072 4.712 4.640 0.000 0.000 0.254 2088 D C -0.072 176.218 176.300 -0.018 0.000 1.204 2088 D CA 0.613 54.602 54.000 -0.019 0.000 0.896 2088 D CB -0.014 40.779 40.800 -0.012 0.000 1.136 2088 D HN 0.108 nan 8.370 nan 0.000 0.499 2089 D N 0.469 120.861 120.400 -0.013 0.000 2.735 2089 D HA -0.158 4.482 4.640 0.000 0.000 0.235 2089 D C 0.146 176.439 176.300 -0.013 0.000 1.175 2089 D CA 0.417 54.410 54.000 -0.011 0.000 0.683 2089 D CB -1.280 39.515 40.800 -0.009 0.000 1.008 2089 D HN 0.229 nan 8.370 nan 0.000 0.416 2090 V N -2.379 117.525 119.914 -0.016 0.000 2.644 2090 V HA 0.410 4.530 4.120 0.000 0.000 0.295 2090 V C 0.885 176.973 176.094 -0.009 0.000 1.053 2090 V CA -0.992 61.299 62.300 -0.015 0.000 0.987 2090 V CB 1.907 33.717 31.823 -0.021 0.000 1.006 2090 V HN -0.089 nan 8.190 nan 0.000 0.472 2091 K N 2.736 123.133 120.400 -0.005 0.000 2.414 2091 K HA 0.093 4.413 4.320 0.000 0.000 0.272 2091 K C 0.665 177.257 176.600 -0.013 0.000 0.993 2091 K CA 0.408 56.689 56.287 -0.009 0.000 0.964 2091 K CB 0.454 32.950 32.500 -0.006 0.000 0.925 2091 K HN 0.962 nan 8.250 nan 0.000 0.487 2092 D N -0.081 120.308 120.400 -0.019 0.000 2.325 2092 D HA -0.043 4.598 4.640 0.000 0.000 0.234 2092 D C -0.105 176.172 176.300 -0.038 0.000 1.122 2092 D CA -0.106 53.880 54.000 -0.024 0.000 0.850 2092 D CB -0.090 40.697 40.800 -0.022 0.000 0.921 2092 D HN 0.424 nan 8.370 nan 0.000 0.513 2093 T N -2.486 112.042 114.554 -0.043 0.000 2.807 2093 T HA 0.606 4.957 4.350 0.000 0.000 0.279 2093 T C 0.426 175.069 174.700 -0.094 0.000 0.993 2093 T CA -0.112 61.947 62.100 -0.070 0.000 0.970 2093 T CB 2.368 71.203 68.868 -0.055 0.000 0.950 2093 T HN 0.324 nan 8.240 nan 0.000 0.441 2094 G N 1.645 110.333 108.800 -0.187 0.000 2.331 2094 G HA2 0.096 4.056 3.960 0.000 0.000 0.479 2094 G HA3 0.096 4.056 3.960 0.000 0.000 0.479 2094 G C -1.497 173.198 174.900 -0.340 0.000 1.262 2094 G CA -1.116 43.812 45.100 -0.287 0.000 1.029 2094 G HN 0.818 nan 8.290 nan 0.000 0.487 2095 Y N -0.064 120.253 120.300 0.028 0.000 2.354 2095 Y HA 0.644 5.194 4.550 0.001 0.000 0.322 2095 Y C 1.137 176.987 175.900 -0.083 0.000 1.253 2095 Y CA -0.137 57.905 58.100 -0.096 0.000 1.272 2095 Y CB 2.021 40.324 38.460 -0.262 0.000 1.255 2095 Y HN 0.469 nan 8.280 nan 0.000 0.500 2096 T N 2.025 116.561 114.554 -0.029 0.000 2.797 2096 T HA 0.365 4.715 4.350 0.000 0.000 0.279 2096 T C -1.343 173.237 174.700 -0.199 0.000 0.991 2096 T CA -0.651 61.446 62.100 -0.005 0.000 0.979 2096 T CB 0.048 68.918 68.868 0.003 0.000 0.943 2096 T HN 0.250 nan 8.240 nan 0.000 0.444 2097 Y N 2.580 122.895 120.300 0.025 0.000 2.328 2097 Y HA 0.537 5.087 4.550 0.000 0.000 0.337 2097 Y C 0.407 176.312 175.900 0.009 0.000 1.008 2097 Y CA -1.232 56.871 58.100 0.005 0.000 1.129 2097 Y CB 0.714 39.155 38.460 -0.033 0.000 1.185 2097 Y HN 0.459 nan 8.280 nan 0.000 0.476 2098 I N 5.402 126.041 120.570 0.115 0.000 2.354 2098 I HA 0.214 4.385 4.170 0.000 0.000 0.286 2098 I C -0.993 175.214 176.117 0.151 0.000 1.007 2098 I CA -0.777 60.603 61.300 0.134 0.000 1.167 2098 I CB 1.207 39.341 38.000 0.223 0.000 1.320 2098 I HN 0.350 nan 8.210 nan 0.000 0.458 2099 L N 10.150 131.397 121.223 0.041 0.000 2.289 2099 L HA 0.607 4.947 4.340 0.000 0.000 0.285 2099 L C -2.499 174.310 176.870 -0.102 0.000 1.049 2099 L CA -1.824 53.010 54.840 -0.011 0.000 0.804 2099 L CB 0.957 42.983 42.059 -0.055 0.000 1.195 2099 L HN 0.239 nan 8.230 nan 0.000 0.428 2100 P HA 0.198 nan 4.420 nan 0.000 0.276 2100 P C -0.209 176.993 177.300 -0.164 0.000 1.230 2100 P CA -0.272 62.685 63.100 -0.238 0.000 0.776 2100 P CB 0.698 32.324 31.700 -0.124 0.000 0.888 2101 K N 2.546 122.840 120.400 -0.177 0.000 2.097 2101 K HA -0.179 4.141 4.320 0.000 0.000 0.206 2101 K C 1.771 178.339 176.600 -0.054 0.000 1.049 2101 K CA 1.529 57.754 56.287 -0.104 0.000 0.933 2101 K CB -0.293 32.144 32.500 -0.105 0.000 0.717 2101 K HN 0.584 nan 8.250 nan 0.000 0.442 2102 N N 2.070 120.729 118.700 -0.068 0.000 2.166 2102 N HA -0.203 4.538 4.740 0.000 0.000 0.186 2102 N C 1.794 177.333 175.510 0.048 0.000 1.019 2102 N CA 1.811 54.850 53.050 -0.019 0.000 0.856 2102 N CB -0.488 37.966 38.487 -0.054 0.000 0.993 2102 N HN 0.435 nan 8.380 nan 0.000 0.426 2103 I N -2.200 118.368 120.570 -0.004 0.000 2.716 2103 I HA 0.067 4.237 4.170 0.000 0.000 0.259 2103 I C 2.362 178.577 176.117 0.163 0.000 1.172 2103 I CA 0.289 61.627 61.300 0.064 0.000 1.478 2103 I CB -0.239 37.566 38.000 -0.325 0.000 1.104 2103 I HN -0.019 nan 8.210 nan 0.000 0.439 2104 L N 1.746 123.006 121.223 0.061 0.000 2.056 2104 L HA -0.121 4.219 4.340 0.000 0.000 0.207 2104 L C 2.552 179.536 176.870 0.189 0.000 1.078 2104 L CA 1.831 56.734 54.840 0.104 0.000 0.749 2104 L CB -0.507 41.564 42.059 0.020 0.000 0.901 2104 L HN 0.091 nan 8.230 nan 0.000 0.433 2105 K N -0.402 120.079 120.400 0.135 0.000 2.057 2105 K HA -0.224 4.096 4.320 0.000 0.000 0.207 2105 K C 2.176 178.885 176.600 0.182 0.000 1.049 2105 K CA 1.537 57.906 56.287 0.138 0.000 0.931 2105 K CB -0.158 32.397 32.500 0.091 0.000 0.714 2105 K HN 0.097 nan 8.250 nan 0.000 0.440 2106 K N 1.012 121.547 120.400 0.224 0.000 2.057 2106 K HA -0.143 4.177 4.320 0.000 0.000 0.206 2106 K C 1.763 178.490 176.600 0.212 0.000 1.050 2106 K CA 1.187 57.589 56.287 0.192 0.000 0.935 2106 K CB -0.491 32.144 32.500 0.225 0.000 0.715 2106 K HN 0.018 nan 8.250 nan 0.000 0.439 2107 F N 0.799 120.875 119.950 0.210 0.000 2.126 2107 F HA -0.142 4.386 4.527 0.001 0.000 0.299 2107 F C 1.631 177.500 175.800 0.115 0.000 1.096 2107 F CA 1.246 59.343 58.000 0.161 0.000 1.255 2107 F CB -0.089 39.016 39.000 0.175 0.000 0.997 2107 F HN -0.008 nan 8.300 nan 0.000 0.479 2108 I N 0.302 120.968 120.570 0.161 0.000 2.353 2108 I HA -0.215 3.956 4.170 0.000 0.000 0.248 2108 I C 2.621 178.815 176.117 0.127 0.000 1.119 2108 I CA 1.876 63.246 61.300 0.117 0.000 1.417 2108 I CB -2.054 36.055 38.000 0.182 0.000 1.078 2108 I HN 0.285 nan 8.210 nan 0.000 0.421 2109 T N -0.121 114.510 114.554 0.128 0.000 2.962 2109 T HA -0.092 4.258 4.350 0.000 0.000 0.270 2109 T C 1.625 176.402 174.700 0.128 0.000 1.088 2109 T CA 0.961 63.141 62.100 0.132 0.000 1.127 2109 T CB -0.726 68.222 68.868 0.132 0.000 0.883 2109 T HN 0.536 nan 8.240 nan 0.000 0.493 2110 I N 0.433 121.062 120.570 0.097 0.000 3.883 2110 I HA 0.318 4.489 4.170 0.000 0.000 0.326 2110 I C 1.069 177.330 176.117 0.241 0.000 1.283 2110 I CA -0.702 60.715 61.300 0.196 0.000 1.161 2110 I CB -0.248 37.858 38.000 0.176 0.000 1.012 2110 I HN 0.238 nan 8.210 nan 0.000 0.421 2111 S N 0.411 116.153 115.700 0.071 0.000 2.552 2111 S HA 0.325 4.795 4.470 0.000 0.000 0.271 2111 S C -0.239 174.330 174.600 -0.051 0.000 1.168 2111 S CA -0.533 57.688 58.200 0.035 0.000 1.026 2111 S CB 1.279 64.448 63.200 -0.052 0.000 1.120 2111 S HN 0.418 nan 8.310 nan 0.000 0.514 2112 D N -1.155 119.138 120.400 -0.177 0.000 2.857 2112 D HA 0.279 4.919 4.640 0.000 0.000 0.227 2112 D C 0.715 176.837 176.300 -0.297 0.000 1.192 2112 D CA -0.506 53.239 54.000 -0.425 0.000 0.857 2112 D CB 1.801 41.977 40.800 -1.039 0.000 1.645 2112 D HN 0.510 nan 8.370 nan 0.000 0.482 2113 L N 2.172 123.127 121.223 -0.446 0.000 2.141 2113 L HA -0.037 4.303 4.340 0.000 0.000 0.209 2113 L C 2.313 179.083 176.870 -0.167 0.000 1.094 2113 L CA 0.972 55.490 54.840 -0.537 0.000 0.763 2113 L CB -0.013 41.740 42.059 -0.509 0.000 0.908 2113 L HN 0.271 nan 8.230 nan 0.000 0.437 2114 R N -1.610 118.813 120.500 -0.129 0.000 2.167 2114 R HA 0.123 4.463 4.340 0.000 0.000 0.201 2114 R C 0.312 176.622 176.300 0.016 0.000 1.024 2114 R CA 0.312 56.394 56.100 -0.030 0.000 1.053 2114 R CB 0.290 30.567 30.300 -0.038 0.000 0.987 2114 R HN 0.088 nan 8.270 nan 0.000 0.493 2115 T N 2.153 116.672 114.554 -0.058 0.000 2.749 2115 T HA 0.215 4.565 4.350 0.000 0.000 0.287 2115 T C -0.363 174.355 174.700 0.030 0.000 0.970 2115 T CA -0.423 61.673 62.100 -0.008 0.000 0.980 2115 T CB 1.766 70.623 68.868 -0.019 0.000 0.924 2115 T HN 0.059 nan 8.240 nan 0.000 0.456 2116 Q N 2.409 122.257 119.800 0.081 0.000 2.395 2116 Q HA 0.451 4.791 4.340 0.000 0.000 0.271 2116 Q C 0.157 176.243 176.000 0.142 0.000 1.026 2116 Q CA 0.002 55.883 55.803 0.129 0.000 0.900 2116 Q CB 0.664 29.471 28.738 0.114 0.000 1.266 2116 Q HN 0.708 nan 8.270 nan 0.000 0.430 2117 I N -2.378 118.299 120.570 0.179 0.000 3.074 2117 I HA 0.942 5.112 4.170 0.000 0.000 0.310 2117 I C -1.304 174.987 176.117 0.289 0.000 1.153 2117 I CA -1.075 60.342 61.300 0.196 0.000 0.993 2117 I CB 2.375 40.466 38.000 0.151 0.000 1.237 2117 I HN 0.597 nan 8.210 nan 0.000 0.443 2118 A N 1.834 124.826 122.820 0.288 0.000 2.602 2118 A HA 0.987 5.308 4.320 0.000 0.000 0.290 2118 A C -0.759 176.960 177.584 0.225 0.000 1.114 2118 A CA -0.305 51.973 52.037 0.402 0.000 0.683 2118 A CB 1.455 20.681 19.000 0.377 0.000 1.281 2118 A HN 1.404 nan 8.150 nan 0.000 0.416 2119 G N -0.694 108.178 108.800 0.120 0.000 2.733 2119 G HA2 0.590 4.550 3.960 0.000 0.000 0.297 2119 G HA3 0.590 4.550 3.960 0.000 0.000 0.297 2119 G C -1.243 173.664 174.900 0.012 0.000 1.422 2119 G CA -0.552 44.550 45.100 0.004 0.000 0.942 2119 G HN 0.506 nan 8.290 nan 0.000 0.510 2120 F N 1.120 121.226 119.950 0.259 0.000 2.399 2120 F HA 0.499 5.027 4.527 0.001 0.000 0.342 2120 F C 1.148 177.004 175.800 0.094 0.000 1.106 2120 F CA -0.337 57.817 58.000 0.257 0.000 1.196 2120 F CB 1.496 40.718 39.000 0.370 0.000 1.163 2120 F HN -0.035 nan 8.300 nan 0.000 0.547 2121 M N 3.760 123.419 119.600 0.098 0.000 2.404 2121 M HA 0.446 4.926 4.480 0.000 0.000 0.338 2121 M C -1.540 174.546 176.300 -0.357 0.000 1.150 2121 M CA -0.666 54.587 55.300 -0.077 0.000 1.016 2121 M CB 1.608 34.143 32.600 -0.108 0.000 1.672 2121 M HN 0.442 nan 8.290 nan 0.000 0.448 2122 Y N 0.028 120.253 120.300 -0.126 0.000 2.512 2122 Y HA 0.841 5.391 4.550 0.001 0.000 0.348 2122 Y C 0.371 176.149 175.900 -0.204 0.000 0.990 2122 Y CA -0.646 57.358 58.100 -0.159 0.000 1.033 2122 Y CB 2.605 40.917 38.460 -0.246 0.000 1.259 2122 Y HN 0.848 nan 8.280 nan 0.000 0.461 2123 G N 0.069 108.936 108.800 0.112 0.000 2.634 2123 G HA2 0.615 4.575 3.960 0.000 0.000 0.309 2123 G HA3 0.615 4.575 3.960 0.000 0.000 0.309 2123 G C -1.648 173.401 174.900 0.249 0.000 1.299 2123 G CA -0.289 44.891 45.100 0.133 0.000 0.798 2123 G HN 0.931 nan 8.290 nan 0.000 0.490 2124 V N -3.135 116.840 119.914 0.102 0.000 3.158 2124 V HA 0.924 5.044 4.120 0.000 0.000 0.311 2124 V C -0.370 175.683 176.094 -0.069 0.000 1.181 2124 V CA -0.904 61.412 62.300 0.027 0.000 1.054 2124 V CB 1.542 33.374 31.823 0.016 0.000 1.085 2124 V HN 0.851 nan 8.190 nan 0.000 0.446 2125 S N 2.345 117.998 115.700 -0.079 0.000 2.438 2125 S HA 0.618 5.089 4.470 0.000 0.000 0.316 2125 S C -2.631 171.925 174.600 -0.075 0.000 1.084 2125 S CA -0.777 57.368 58.200 -0.092 0.000 1.107 2125 S CB 0.875 64.025 63.200 -0.083 0.000 0.981 2125 S HN 0.817 nan 8.310 nan 0.000 0.466 2126 P HA 0.139 nan 4.420 nan 0.000 0.264 2126 P C -1.936 175.340 177.300 -0.040 0.000 1.193 2126 P CA -0.956 62.107 63.100 -0.061 0.000 0.763 2126 P CB 0.095 31.766 31.700 -0.049 0.000 0.810 2127 P HA -0.165 nan 4.420 nan 0.000 0.218 2127 P C 0.329 177.619 177.300 -0.016 0.000 1.146 2127 P CA 1.531 64.616 63.100 -0.026 0.000 0.813 2127 P CB 0.132 31.816 31.700 -0.026 0.000 0.778 2128 D N -2.734 117.658 120.400 -0.013 0.000 2.431 2128 D HA 0.092 4.732 4.640 0.000 0.000 0.213 2128 D C 0.007 176.305 176.300 -0.003 0.000 1.130 2128 D CA 0.296 54.292 54.000 -0.007 0.000 0.834 2128 D CB -0.173 40.625 40.800 -0.004 0.000 0.985 2128 D HN 0.057 nan 8.370 nan 0.000 0.504 2129 N N 0.489 119.187 118.700 -0.004 0.000 2.621 2129 N HA 0.182 4.922 4.740 0.000 0.000 0.271 2129 N C -2.371 173.146 175.510 0.012 0.000 1.181 2129 N CA -1.448 51.604 53.050 0.003 0.000 0.805 2129 N CB 2.011 40.499 38.487 0.002 0.000 1.351 2129 N HN -0.294 nan 8.380 nan 0.000 0.539 2130 P HA -0.044 nan 4.420 nan 0.000 0.225 2130 P C 0.538 177.920 177.300 0.136 0.000 1.148 2130 P CA 1.021 64.156 63.100 0.058 0.000 0.779 2130 P CB 0.438 32.166 31.700 0.046 0.000 0.780 2131 Q N -1.021 118.833 119.800 0.090 0.000 2.280 2131 Q HA 0.163 4.503 4.340 0.000 0.000 0.201 2131 Q C 0.033 176.115 176.000 0.138 0.000 0.890 2131 Q CA 0.082 55.958 55.803 0.120 0.000 0.947 2131 Q CB 0.457 29.182 28.738 -0.022 0.000 1.081 2131 Q HN 0.163 nan 8.270 nan 0.000 0.502 2132 V N 1.723 121.670 119.914 0.055 0.000 2.555 2132 V HA 0.373 4.494 4.120 0.000 0.000 0.302 2132 V C -0.214 175.791 176.094 -0.149 0.000 1.038 2132 V CA -0.704 61.566 62.300 -0.049 0.000 0.887 2132 V CB 2.115 33.920 31.823 -0.030 0.000 0.991 2132 V HN -0.101 nan 8.190 nan 0.000 0.434 2133 K N 4.171 124.392 120.400 -0.298 0.000 2.450 2133 K HA 0.412 4.733 4.320 0.000 0.000 0.257 2133 K C -0.418 176.074 176.600 -0.180 0.000 0.953 2133 K CA -0.395 55.693 56.287 -0.332 0.000 0.844 2133 K CB 2.060 34.198 32.500 -0.604 0.000 1.103 2133 K HN 0.916 nan 8.250 nan 0.000 0.429 2134 E N 3.660 123.798 120.200 -0.103 0.000 2.134 2134 E HA 0.370 4.721 4.350 0.000 0.000 0.278 2134 E C -0.326 176.271 176.600 -0.005 0.000 0.959 2134 E CA -0.640 55.749 56.400 -0.019 0.000 0.783 2134 E CB 1.053 30.643 29.700 -0.184 0.000 1.095 2134 E HN 0.374 nan 8.360 nan 0.000 0.399 2135 I N 3.734 124.353 120.570 0.082 0.000 2.452 2135 I HA 0.060 4.230 4.170 0.000 0.000 0.287 2135 I C 0.995 177.137 176.117 0.041 0.000 1.079 2135 I CA -0.300 61.022 61.300 0.035 0.000 1.387 2135 I CB 0.408 38.421 38.000 0.022 0.000 1.404 2135 I HN 0.482 nan 8.210 nan 0.000 0.522 2136 R N 3.828 124.295 120.500 -0.056 0.000 2.469 2136 R HA 0.284 4.624 4.340 0.000 0.000 0.250 2136 R C -0.473 175.722 176.300 -0.176 0.000 0.909 2136 R CA 0.084 56.150 56.100 -0.057 0.000 1.050 2136 R CB 0.396 30.698 30.300 0.003 0.000 1.256 2136 R HN 0.609 nan 8.270 nan 0.000 0.550 2137 C N 1.083 120.213 119.300 -0.282 0.000 2.782 2137 C HA 0.661 5.122 4.460 0.000 0.000 0.328 2137 C C -1.092 173.797 174.990 -0.167 0.000 1.145 2137 C CA -0.711 58.133 59.018 -0.289 0.000 1.358 2137 C CB 0.715 28.157 27.740 -0.496 0.000 1.841 2137 C HN 0.290 nan 8.230 nan 0.000 0.477 2138 I N 5.497 125.915 120.570 -0.254 0.000 2.433 2138 I HA 0.519 4.689 4.170 0.000 0.000 0.292 2138 I C -0.608 175.542 176.117 0.055 0.000 1.001 2138 I CA -0.584 60.623 61.300 -0.155 0.000 1.119 2138 I CB 2.035 39.761 38.000 -0.457 0.000 1.289 2138 I HN 0.362 nan 8.210 nan 0.000 0.438 2139 V N 7.233 127.295 119.914 0.247 0.000 2.378 2139 V HA 0.383 4.503 4.120 0.000 0.000 0.288 2139 V C -0.013 176.248 176.094 0.279 0.000 1.016 2139 V CA -0.588 61.895 62.300 0.304 0.000 0.840 2139 V CB 1.638 33.709 31.823 0.415 0.000 0.994 2139 V HN 0.466 nan 8.190 nan 0.000 0.431 2140 L N 6.290 127.632 121.223 0.197 0.000 2.260 2140 L HA 0.567 4.908 4.340 0.000 0.000 0.289 2140 L C 0.109 177.055 176.870 0.126 0.000 1.057 2140 L CA -0.504 54.374 54.840 0.064 0.000 0.811 2140 L CB 1.340 43.272 42.059 -0.212 0.000 1.184 2140 L HN 0.609 nan 8.230 nan 0.000 0.429 2141 V N 1.842 121.809 119.914 0.090 0.000 2.966 2141 V HA 0.611 4.731 4.120 0.000 0.000 0.317 2141 V C -2.484 173.603 176.094 -0.012 0.000 1.070 2141 V CA -2.882 59.363 62.300 -0.091 0.000 1.008 2141 V CB 1.163 32.981 31.823 -0.009 0.000 1.070 2141 V HN 0.479 nan 8.190 nan 0.000 0.457 2142 P HA 0.207 nan 4.420 nan 0.000 0.262 2142 P C -0.763 176.718 177.300 0.301 0.000 1.182 2142 P CA 0.451 63.594 63.100 0.071 0.000 0.761 2142 P CB 0.106 31.635 31.700 -0.283 0.000 0.795 2143 Q N 1.314 121.258 119.800 0.240 0.000 2.630 2143 Q HA 0.770 5.111 4.340 0.000 0.000 0.295 2143 Q C -1.470 174.272 176.000 -0.429 0.000 0.944 2143 Q CA -0.941 54.798 55.803 -0.107 0.000 0.766 2143 Q CB 1.857 30.628 28.738 0.055 0.000 1.471 2143 Q HN 0.377 nan 8.270 nan 0.000 0.416 2144 T N -2.603 111.532 114.554 -0.698 0.000 2.843 2144 T HA 0.898 5.248 4.350 0.000 0.000 0.302 2144 T C -0.254 174.213 174.700 -0.389 0.000 1.232 2144 T CA -0.081 61.683 62.100 -0.560 0.000 1.009 2144 T CB 1.820 70.240 68.868 -0.746 0.000 1.254 2144 T HN 1.126 nan 8.240 nan 0.000 0.504 2145 G N 0.054 108.710 108.800 -0.240 0.000 2.663 2145 G HA2 0.748 4.708 3.960 0.000 0.000 0.299 2145 G HA3 0.748 4.708 3.960 0.000 0.000 0.299 2145 G C -0.853 173.992 174.900 -0.091 0.000 1.372 2145 G CA -0.199 44.813 45.100 -0.146 0.000 0.781 2145 G HN 1.596 nan 8.290 nan 0.000 0.491 2146 S N -2.183 113.489 115.700 -0.046 0.000 2.840 2146 S HA 0.497 4.967 4.470 0.000 0.000 0.307 2146 S C 1.021 175.657 174.600 0.059 0.000 1.180 2146 S CA 0.290 58.509 58.200 0.033 0.000 0.846 2146 S CB 1.110 64.328 63.200 0.031 0.000 1.233 2146 S HN 1.211 nan 8.310 nan 0.000 0.548 2147 H N -0.020 119.046 119.070 -0.006 0.000 2.495 2147 H HA 0.180 4.736 4.556 0.001 0.000 0.287 2147 H C 1.178 176.522 175.328 0.026 0.000 1.033 2147 H CA 1.388 57.445 56.048 0.016 0.000 1.307 2147 H CB -0.328 29.442 29.762 0.013 0.000 1.401 2147 H HN 0.674 nan 8.280 nan 0.000 0.555 2148 Q N 0.364 119.792 119.800 -0.620 0.000 2.378 2148 Q HA 0.129 4.469 4.340 0.000 0.000 0.216 2148 Q C 0.345 176.221 176.000 -0.207 0.000 0.892 2148 Q CA 0.134 55.675 55.803 -0.437 0.000 0.931 2148 Q CB 0.823 29.225 28.738 -0.560 0.000 1.086 2148 Q HN 0.713 nan 8.270 nan 0.000 0.528 2149 Q N -1.863 117.836 119.800 -0.167 0.000 2.804 2149 Q HA 0.517 4.857 4.340 0.000 0.000 0.302 2149 Q C -1.488 174.445 176.000 -0.111 0.000 0.885 2149 Q CA -0.781 54.943 55.803 -0.132 0.000 0.759 2149 Q CB 1.314 29.984 28.738 -0.113 0.000 1.465 2149 Q HN -0.096 nan 8.270 nan 0.000 0.432 2150 V N 1.470 121.320 119.914 -0.108 0.000 2.769 2150 V HA 0.504 4.624 4.120 0.000 0.000 0.312 2150 V C -1.032 174.976 176.094 -0.142 0.000 1.061 2150 V CA -0.917 61.323 62.300 -0.101 0.000 0.931 2150 V CB 2.018 33.826 31.823 -0.024 0.000 1.010 2150 V HN 0.725 nan 8.190 nan 0.000 0.433 2151 N N 4.456 123.027 118.700 -0.215 0.000 2.476 2151 N HA 0.597 5.337 4.740 0.000 0.000 0.257 2151 N C -1.125 174.373 175.510 -0.021 0.000 0.970 2151 N CA -0.255 52.669 53.050 -0.210 0.000 0.938 2151 N CB 1.996 40.154 38.487 -0.547 0.000 1.144 2151 N HN 0.485 nan 8.380 nan 0.000 0.500 2152 L N 2.262 123.597 121.223 0.187 0.000 2.334 2152 L HA 0.588 4.928 4.340 0.000 0.000 0.273 2152 L C -2.178 174.923 176.870 0.384 0.000 1.013 2152 L CA -2.073 52.950 54.840 0.305 0.000 0.816 2152 L CB 1.588 43.693 42.059 0.076 0.000 1.278 2152 L HN 0.146 nan 8.230 nan 0.000 0.431 2153 P HA 0.029 nan 4.420 nan 0.000 0.269 2153 P C 0.708 178.068 177.300 0.101 0.000 1.215 2153 P CA -0.256 62.890 63.100 0.077 0.000 0.780 2153 P CB 0.594 32.382 31.700 0.148 0.000 0.898 2154 T N -1.521 113.030 114.554 -0.005 0.000 2.915 2154 T HA -0.158 4.192 4.350 0.000 0.000 0.269 2154 T C 0.836 175.517 174.700 -0.032 0.000 1.071 2154 T CA 0.650 62.730 62.100 -0.033 0.000 1.132 2154 T CB -0.442 68.383 68.868 -0.070 0.000 0.878 2154 T HN 0.445 nan 8.240 nan 0.000 0.479 2155 Q N 1.176 120.976 119.800 -0.000 0.000 2.296 2155 Q HA 0.252 4.592 4.340 0.000 0.000 0.263 2155 Q C -0.824 175.186 176.000 0.017 0.000 1.026 2155 Q CA -0.578 55.200 55.803 -0.041 0.000 0.912 2155 Q CB 0.380 29.053 28.738 -0.107 0.000 1.198 2155 Q HN 0.282 nan 8.270 nan 0.000 0.407 2156 L N 6.964 128.146 121.223 -0.068 0.000 2.464 2156 L HA 0.306 4.646 4.340 0.000 0.000 0.264 2156 L C -2.040 174.822 176.870 -0.013 0.000 1.199 2156 L CA -1.450 53.347 54.840 -0.072 0.000 0.818 2156 L CB 0.227 42.184 42.059 -0.169 0.000 1.102 2156 L HN 0.638 nan 8.230 nan 0.000 0.473 2157 P HA 0.113 nan 4.420 nan 0.000 0.269 2157 P C -1.351 175.979 177.300 0.050 0.000 1.215 2157 P CA -0.101 63.094 63.100 0.159 0.000 0.780 2157 P CB 0.457 32.390 31.700 0.389 0.000 0.898 2158 D N 0.944 121.348 120.400 0.006 0.000 2.970 2158 D HA 0.348 4.989 4.640 0.000 0.000 0.230 2158 D C -1.661 174.698 176.300 0.098 0.000 1.276 2158 D CA -0.227 53.787 54.000 0.023 0.000 0.910 2158 D CB 1.301 42.076 40.800 -0.041 0.000 1.590 2158 D HN 0.456 nan 8.370 nan 0.000 0.551 2159 H N 0.769 119.827 119.070 -0.021 0.000 3.068 2159 H HA 0.104 4.660 4.556 0.000 0.000 0.342 2159 H C 0.744 176.068 175.328 -0.007 0.000 1.284 2159 H CA -0.405 55.639 56.048 -0.008 0.000 1.181 2159 H CB 1.543 31.308 29.762 0.005 0.000 1.898 2159 H HN 0.389 nan 8.280 nan 0.000 0.540 2160 E N 2.971 123.016 120.200 -0.259 0.000 2.153 2160 E HA -0.141 4.209 4.350 0.000 0.000 0.194 2160 E C 0.815 177.458 176.600 0.072 0.000 0.988 2160 E CA 1.507 57.851 56.400 -0.093 0.000 0.811 2160 E CB 0.110 29.713 29.700 -0.162 0.000 0.746 2160 E HN 0.571 nan 8.360 nan 0.000 0.466 2161 L N 0.513 121.922 121.223 0.311 0.000 2.201 2161 L HA -0.087 4.253 4.340 0.000 0.000 0.212 2161 L C 2.447 179.470 176.870 0.255 0.000 1.105 2161 L CA 0.700 55.701 54.840 0.268 0.000 0.775 2161 L CB -0.208 42.033 42.059 0.303 0.000 0.913 2161 L HN 0.209 nan 8.230 nan 0.000 0.440 2162 L N -1.130 120.207 121.223 0.190 0.000 2.307 2162 L HA -0.021 4.320 4.340 0.000 0.000 0.211 2162 L C 2.521 179.475 176.870 0.139 0.000 1.099 2162 L CA 0.433 55.323 54.840 0.084 0.000 0.816 2162 L CB -0.314 41.600 42.059 -0.242 0.000 0.952 2162 L HN 0.129 nan 8.230 nan 0.000 0.455 2163 R N 0.249 120.804 120.500 0.091 0.000 2.241 2163 R HA -0.128 4.212 4.340 0.000 0.000 0.224 2163 R C 0.724 177.046 176.300 0.037 0.000 1.101 2163 R CA 0.976 57.117 56.100 0.069 0.000 0.995 2163 R CB -0.205 30.111 30.300 0.027 0.000 0.870 2163 R HN 0.349 nan 8.270 nan 0.000 0.463 2164 D N -0.789 119.591 120.400 -0.032 0.000 2.349 2164 D HA 0.070 4.710 4.640 0.000 0.000 0.214 2164 D C -0.054 176.100 176.300 -0.243 0.000 1.063 2164 D CA 0.384 54.291 54.000 -0.155 0.000 0.847 2164 D CB 0.211 40.864 40.800 -0.244 0.000 0.933 2164 D HN 0.011 nan 8.370 nan 0.000 0.513 2165 F N 1.021 120.998 119.950 0.045 0.000 2.410 2165 F HA 0.288 4.816 4.527 0.000 0.000 0.324 2165 F C 0.997 176.860 175.800 0.104 0.000 1.093 2165 F CA -0.874 57.174 58.000 0.081 0.000 1.028 2165 F CB 1.151 40.241 39.000 0.150 0.000 1.309 2165 F HN -0.396 nan 8.300 nan 0.000 0.499 2166 E N 1.770 122.152 120.200 0.304 0.000 2.156 2166 E HA 0.279 4.630 4.350 0.000 0.000 0.279 2166 E C -2.497 174.116 176.600 0.022 0.000 0.965 2166 E CA -2.089 54.374 56.400 0.105 0.000 0.789 2166 E CB 1.072 30.771 29.700 -0.003 0.000 1.098 2166 E HN 0.081 nan 8.360 nan 0.000 0.397 2167 P HA 0.035 nan 4.420 nan 0.000 0.271 2167 P C -0.217 176.742 177.300 -0.568 0.000 1.226 2167 P CA 0.283 63.065 63.100 -0.530 0.000 0.765 2167 P CB 0.509 31.883 31.700 -0.543 0.000 0.835 2168 L N 2.250 123.135 121.223 -0.563 0.000 2.808 2168 L HA 0.394 4.734 4.340 0.000 0.000 0.246 2168 L C 1.244 177.877 176.870 -0.394 0.000 1.153 2168 L CA 0.087 54.719 54.840 -0.346 0.000 0.956 2168 L CB -0.200 41.790 42.059 -0.115 0.000 1.270 2168 L HN 0.678 nan 8.230 nan 0.000 0.528 2169 G N 0.167 108.548 108.800 -0.697 0.000 2.408 2169 G HA2 -0.151 3.810 3.960 0.000 0.000 0.204 2169 G HA3 -0.151 3.810 3.960 0.000 0.000 0.204 2169 G C -1.829 173.232 174.900 0.268 0.000 1.186 2169 G CA -0.206 44.664 45.100 -0.384 0.000 1.139 2169 G HN 0.119 nan 8.290 nan 0.000 0.563 2170 W N -1.141 120.253 121.300 0.156 0.000 3.042 2170 W HA 0.821 5.481 4.660 0.000 0.000 0.342 2170 W C -0.781 175.762 176.519 0.040 0.000 1.240 2170 W CA -1.362 56.089 57.345 0.176 0.000 1.166 2170 W CB 0.958 30.616 29.460 0.331 0.000 1.469 2170 W HN 1.100 nan 8.180 nan 0.000 0.579 2171 M N 2.672 122.261 119.600 -0.019 0.000 2.550 2171 M HA 0.580 5.061 4.480 0.000 0.000 0.292 2171 M C -1.843 174.459 176.300 0.004 0.000 1.221 2171 M CA -0.503 54.647 55.300 -0.251 0.000 0.873 2171 M CB 2.851 35.210 32.600 -0.402 0.000 1.727 2171 M HN 0.687 nan 8.290 nan 0.000 0.459 2172 H N -0.397 118.647 119.070 -0.044 0.000 3.064 2172 H HA 0.617 5.173 4.556 0.000 0.000 0.352 2172 H C -1.312 174.119 175.328 0.171 0.000 1.260 2172 H CA -0.593 55.585 56.048 0.217 0.000 1.160 2172 H CB 0.775 30.658 29.762 0.201 0.000 1.879 2172 H HN 0.719 nan 8.280 nan 0.000 0.544 2173 T N -0.069 114.665 114.554 0.299 0.000 2.816 2173 T HA 0.415 4.766 4.350 0.000 0.000 0.282 2173 T C -0.042 174.763 174.700 0.175 0.000 0.993 2173 T CA -0.777 61.355 62.100 0.054 0.000 0.994 2173 T CB 1.436 70.322 68.868 0.029 0.000 1.025 2173 T HN 0.822 nan 8.240 nan 0.000 0.529 2174 Q N 0.436 120.269 119.800 0.055 0.000 2.378 2174 Q HA 0.277 4.617 4.340 0.000 0.000 0.262 2174 Q C -2.567 173.550 176.000 0.194 0.000 0.978 2174 Q CA -1.794 54.095 55.803 0.144 0.000 0.918 2174 Q CB 2.224 31.005 28.738 0.072 0.000 1.415 2174 Q HN 0.331 nan 8.270 nan 0.000 0.409 2175 P HA -0.149 nan 4.420 nan 0.000 0.216 2175 P C -0.497 176.919 177.300 0.193 0.000 1.157 2175 P CA 1.464 64.702 63.100 0.231 0.000 0.880 2175 P CB 0.282 32.080 31.700 0.164 0.000 0.791 2176 N N -1.612 117.163 118.700 0.126 0.000 2.321 2176 N HA 0.156 4.896 4.740 0.000 0.000 0.290 2176 N C -0.755 174.785 175.510 0.050 0.000 1.212 2176 N CA -0.659 52.442 53.050 0.086 0.000 0.767 2176 N CB 1.533 40.060 38.487 0.066 0.000 1.494 2176 N HN -0.047 nan 8.380 nan 0.000 0.479 2177 E N 0.903 121.121 120.200 0.029 0.000 2.373 2177 E HA 0.277 4.628 4.350 0.000 0.000 0.267 2177 E C -0.897 175.711 176.600 0.014 0.000 1.032 2177 E CA -0.127 56.277 56.400 0.008 0.000 0.889 2177 E CB 0.619 30.313 29.700 -0.010 0.000 0.984 2177 E HN 0.328 nan 8.360 nan 0.000 0.425 2178 L N 5.657 126.888 121.223 0.013 0.000 2.362 2178 L HA 0.375 4.715 4.340 0.000 0.000 0.271 2178 L C -1.361 175.523 176.870 0.024 0.000 1.002 2178 L CA -1.816 53.033 54.840 0.015 0.000 0.818 2178 L CB 1.788 43.848 42.059 0.001 0.000 1.298 2178 L HN 0.655 nan 8.230 nan 0.000 0.420 2179 P HA -0.107 nan 4.420 nan 0.000 0.223 2179 P C -0.421 176.919 177.300 0.067 0.000 1.151 2179 P CA 0.971 64.098 63.100 0.044 0.000 0.787 2179 P CB 0.421 32.143 31.700 0.037 0.000 0.788 2180 Q N -1.148 118.676 119.800 0.041 0.000 2.456 2180 Q HA 0.500 4.841 4.340 0.000 0.000 0.283 2180 Q C -0.946 174.925 176.000 -0.215 0.000 1.084 2180 Q CA -1.357 54.456 55.803 0.017 0.000 0.801 2180 Q CB 1.154 29.977 28.738 0.140 0.000 1.434 2180 Q HN -0.158 nan 8.270 nan 0.000 0.419 2181 L N 2.178 122.969 121.223 -0.719 0.000 2.490 2181 L HA 0.187 4.527 4.340 0.000 0.000 0.274 2181 L C -0.074 176.594 176.870 -0.338 0.000 1.201 2181 L CA 0.709 55.010 54.840 -0.899 0.000 0.869 2181 L CB 1.129 42.167 42.059 -1.702 0.000 1.123 2181 L HN 0.844 nan 8.230 nan 0.000 0.484 2182 S N 4.602 120.184 115.700 -0.197 0.000 2.572 2182 S HA 0.298 4.769 4.470 0.000 0.000 0.279 2182 S C -1.795 172.733 174.600 -0.119 0.000 1.341 2182 S CA -0.628 57.518 58.200 -0.089 0.000 1.043 2182 S CB 0.647 63.816 63.200 -0.051 0.000 0.887 2182 S HN 0.674 nan 8.310 nan 0.000 0.516 2183 P HA -0.066 nan 4.420 nan 0.000 0.218 2183 P C 1.272 178.542 177.300 -0.050 0.000 1.149 2183 P CA 1.034 63.814 63.100 -0.534 0.000 0.817 2183 P CB 0.041 31.385 31.700 -0.592 0.000 0.785 2184 Q N -0.483 119.294 119.800 -0.038 0.000 2.084 2184 Q HA -0.161 4.180 4.340 0.000 0.000 0.202 2184 Q C 1.829 177.896 176.000 0.111 0.000 0.978 2184 Q CA 1.622 57.434 55.803 0.016 0.000 0.844 2184 Q CB -1.022 27.701 28.738 -0.025 0.000 0.898 2184 Q HN 0.239 nan 8.270 nan 0.000 0.426 2185 D N -0.591 119.892 120.400 0.139 0.000 2.104 2185 D HA -0.132 4.508 4.640 0.000 0.000 0.194 2185 D C 1.844 178.369 176.300 0.374 0.000 0.994 2185 D CA 1.030 55.210 54.000 0.300 0.000 0.830 2185 D CB -0.260 40.626 40.800 0.145 0.000 0.959 2185 D HN 0.033 nan 8.370 nan 0.000 0.452 2186 V N 0.695 120.785 119.914 0.293 0.000 2.332 2186 V HA -0.269 3.851 4.120 0.000 0.000 0.248 2186 V C 2.413 178.748 176.094 0.400 0.000 1.055 2186 V CA 2.115 64.665 62.300 0.416 0.000 1.038 2186 V CB -0.816 31.346 31.823 0.565 0.000 0.651 2186 V HN 0.271 nan 8.190 nan 0.000 0.450 2187 T N -0.775 113.946 114.554 0.279 0.000 2.708 2187 T HA -0.189 4.161 4.350 0.000 0.000 0.266 2187 T C 1.954 176.718 174.700 0.107 0.000 1.037 2187 T CA 2.023 64.193 62.100 0.116 0.000 1.146 2187 T CB -0.424 68.438 68.868 -0.009 0.000 0.865 2187 T HN 0.534 nan 8.240 nan 0.000 0.435 2188 T N 0.542 115.176 114.554 0.133 0.000 2.746 2188 T HA -0.141 4.209 4.350 0.000 0.000 0.267 2188 T C 1.834 176.575 174.700 0.070 0.000 1.039 2188 T CA 1.554 63.668 62.100 0.024 0.000 1.142 2188 T CB -0.385 68.449 68.868 -0.056 0.000 0.866 2188 T HN 0.493 nan 8.240 nan 0.000 0.444 2189 H N 1.031 120.266 119.070 0.275 0.000 2.357 2189 H HA 0.181 4.737 4.556 0.000 0.000 0.301 2189 H C 2.240 177.743 175.328 0.292 0.000 1.082 2189 H CA 1.377 57.668 56.048 0.405 0.000 1.342 2189 H CB -0.422 29.703 29.762 0.604 0.000 1.389 2189 H HN 0.317 nan 8.280 nan 0.000 0.511 2190 A N 1.138 124.168 122.820 0.350 0.000 1.933 2190 A HA -0.178 4.142 4.320 0.000 0.000 0.218 2190 A C 2.294 179.980 177.584 0.169 0.000 1.175 2190 A CA 1.738 53.986 52.037 0.352 0.000 0.628 2190 A CB -0.472 18.674 19.000 0.244 0.000 0.814 2190 A HN 0.337 nan 8.150 nan 0.000 0.444 2191 K N 0.382 120.795 120.400 0.022 0.000 2.026 2191 K HA -0.065 4.255 4.320 0.000 0.000 0.208 2191 K C 1.875 178.371 176.600 -0.174 0.000 1.048 2191 K CA 1.695 57.937 56.287 -0.076 0.000 0.929 2191 K CB -0.698 31.738 32.500 -0.108 0.000 0.713 2191 K HN 0.492 nan 8.250 nan 0.000 0.439 2192 L N 0.969 122.004 121.223 -0.312 0.000 2.079 2192 L HA -0.193 4.147 4.340 0.000 0.000 0.210 2192 L C 2.613 179.110 176.870 -0.621 0.000 1.081 2192 L CA 0.917 55.355 54.840 -0.670 0.000 0.752 2192 L CB -0.337 41.087 42.059 -1.058 0.000 0.896 2192 L HN 0.142 nan 8.230 nan 0.000 0.433 2193 L N -1.217 119.853 121.223 -0.256 0.000 2.007 2193 L HA -0.204 4.136 4.340 0.000 0.000 0.205 2193 L C 2.740 179.619 176.870 0.015 0.000 1.073 2193 L CA 1.803 56.607 54.840 -0.060 0.000 0.744 2193 L CB -0.754 41.288 42.059 -0.029 0.000 0.898 2193 L HN 0.220 nan 8.230 nan 0.000 0.435 2194 T N -0.860 113.789 114.554 0.158 0.000 2.759 2194 T HA -0.204 4.146 4.350 0.000 0.000 0.269 2194 T C 1.380 176.083 174.700 0.006 0.000 1.042 2194 T CA 1.989 64.178 62.100 0.149 0.000 1.140 2194 T CB -0.179 68.753 68.868 0.107 0.000 0.864 2194 T HN 0.286 nan 8.240 nan 0.000 0.455 2195 D N 1.077 121.426 120.400 -0.085 0.000 2.194 2195 D HA 0.057 4.697 4.640 0.000 0.000 0.204 2195 D C 0.482 176.698 176.300 -0.140 0.000 0.964 2195 D CA 0.643 54.571 54.000 -0.120 0.000 0.846 2195 D CB -0.090 40.610 40.800 -0.167 0.000 0.962 2195 D HN 0.414 nan 8.370 nan 0.000 0.490 2196 N N 1.177 119.755 118.700 -0.203 0.000 2.558 2196 N HA 0.088 4.829 4.740 0.000 0.000 0.242 2196 N C 0.755 176.254 175.510 -0.018 0.000 0.979 2196 N CA -0.259 52.687 53.050 -0.173 0.000 0.931 2196 N CB 2.290 40.519 38.487 -0.429 0.000 1.122 2196 N HN -0.061 nan 8.380 nan 0.000 0.508 2197 I N 2.920 123.498 120.570 0.013 0.000 2.423 2197 I HA -0.256 3.915 4.170 0.000 0.000 0.254 2197 I C 2.162 178.336 176.117 0.096 0.000 1.151 2197 I CA 1.563 62.893 61.300 0.049 0.000 1.421 2197 I CB -0.203 37.816 38.000 0.031 0.000 1.079 2197 I HN 0.516 nan 8.210 nan 0.000 0.431 2198 S N -1.503 114.280 115.700 0.137 0.000 2.515 2198 S HA -0.136 4.334 4.470 0.000 0.000 0.231 2198 S C 0.470 175.214 174.600 0.241 0.000 0.987 2198 S CA -0.148 58.157 58.200 0.175 0.000 0.936 2198 S CB -0.763 62.553 63.200 0.194 0.000 0.766 2198 S HN 0.403 nan 8.310 nan 0.000 0.528 2199 W N 3.173 124.442 121.300 -0.052 0.000 2.387 2199 W HA 0.506 5.167 4.660 0.000 0.000 0.310 2199 W C -0.147 176.342 176.519 -0.049 0.000 1.181 2199 W CA -1.499 55.809 57.345 -0.061 0.000 1.333 2199 W CB 0.154 29.555 29.460 -0.098 0.000 1.286 2199 W HN 0.078 nan 8.180 nan 0.000 0.455 2200 D N 2.091 122.537 120.400 0.076 0.000 2.316 2200 D HA 0.154 4.795 4.640 0.000 0.000 0.245 2200 D C 1.498 177.838 176.300 0.067 0.000 1.171 2200 D CA 0.089 54.120 54.000 0.052 0.000 0.856 2200 D CB 1.425 42.238 40.800 0.022 0.000 1.090 2200 D HN 0.582 nan 8.370 nan 0.000 0.476 2201 G N 3.554 112.384 108.800 0.049 0.000 2.501 2201 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 2201 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 2201 G C 1.105 176.077 174.900 0.120 0.000 1.114 2201 G CA 0.339 45.478 45.100 0.065 0.000 0.757 2201 G HN 0.458 nan 8.290 nan 0.000 0.559 2202 E N 0.091 120.364 120.200 0.122 0.000 2.435 2202 E HA 0.014 4.364 4.350 0.000 0.000 0.195 2202 E C 2.153 178.926 176.600 0.289 0.000 1.029 2202 E CA 0.920 57.434 56.400 0.190 0.000 0.865 2202 E CB 0.261 30.072 29.700 0.185 0.000 0.833 2202 E HN 0.828 nan 8.360 nan 0.000 0.510 2203 K N -0.377 120.129 120.400 0.175 0.000 2.511 2203 K HA 0.064 4.384 4.320 0.000 0.000 0.206 2203 K C 0.679 177.344 176.600 0.109 0.000 1.333 2203 K CA 0.151 56.516 56.287 0.131 0.000 0.957 2203 K CB 0.093 32.517 32.500 -0.127 0.000 1.172 2203 K HN -0.048 nan 8.250 nan 0.000 0.547 2204 T N 1.077 115.652 114.554 0.035 0.000 2.901 2204 T HA 0.443 4.793 4.350 0.000 0.000 0.301 2204 T C 0.382 175.130 174.700 0.080 0.000 1.012 2204 T CA -0.315 61.763 62.100 -0.036 0.000 1.135 2204 T CB 1.250 70.058 68.868 -0.099 0.000 0.936 2204 T HN 0.269 nan 8.240 nan 0.000 0.539 2205 V N -0.012 119.856 119.914 -0.077 0.000 3.156 2205 V HA 0.799 4.919 4.120 0.000 0.000 0.310 2205 V C -0.852 175.082 176.094 -0.265 0.000 1.234 2205 V CA -1.693 60.464 62.300 -0.238 0.000 1.065 2205 V CB 2.039 33.526 31.823 -0.561 0.000 1.088 2205 V HN 0.957 nan 8.190 nan 0.000 0.451 2206 M N 1.771 121.128 119.600 -0.405 0.000 2.321 2206 M HA 0.640 5.120 4.480 0.000 0.000 0.315 2206 M C -1.196 174.852 176.300 -0.420 0.000 1.052 2206 M CA -0.213 54.740 55.300 -0.578 0.000 0.936 2206 M CB 2.092 34.314 32.600 -0.631 0.000 1.639 2206 M HN 0.545 nan 8.290 nan 0.000 0.433 2207 I N 2.709 123.002 120.570 -0.463 0.000 2.362 2207 I HA 0.344 4.514 4.170 0.000 0.000 0.289 2207 I C 0.060 175.917 176.117 -0.434 0.000 0.994 2207 I CA -0.659 60.425 61.300 -0.360 0.000 1.158 2207 I CB 1.942 39.758 38.000 -0.308 0.000 1.315 2207 I HN 0.658 nan 8.210 nan 0.000 0.451 2208 T N 2.051 116.387 114.554 -0.363 0.000 2.799 2208 T HA 0.375 4.725 4.350 0.000 0.000 0.286 2208 T C -0.333 174.178 174.700 -0.314 0.000 0.973 2208 T CA -0.643 61.169 62.100 -0.481 0.000 1.035 2208 T CB 0.810 69.493 68.868 -0.307 0.000 0.932 2208 T HN 0.561 nan 8.240 nan 0.000 0.469 2209 C N 4.051 123.157 119.300 -0.324 0.000 2.242 2209 C HA 0.528 4.989 4.460 0.000 0.000 0.317 2209 C C 0.709 175.476 174.990 -0.372 0.000 1.087 2209 C CA -0.889 57.967 59.018 -0.270 0.000 1.535 2209 C CB -1.311 26.318 27.740 -0.185 0.000 1.893 2209 C HN 0.955 nan 8.230 nan 0.000 0.426 2210 S N 2.165 117.710 115.700 -0.260 0.000 2.489 2210 S HA 0.426 4.896 4.470 0.000 0.000 0.277 2210 S C -0.328 174.164 174.600 -0.180 0.000 1.230 2210 S CA -0.242 57.846 58.200 -0.187 0.000 1.053 2210 S CB 0.245 63.401 63.200 -0.072 0.000 0.955 2210 S HN 0.566 nan 8.310 nan 0.000 0.488 2211 F N 2.965 122.924 119.950 0.015 0.000 2.472 2211 F HA 0.253 4.781 4.527 0.001 0.000 0.364 2211 F C 1.511 177.315 175.800 0.007 0.000 1.090 2211 F CA -0.240 57.768 58.000 0.015 0.000 1.188 2211 F CB 0.571 39.574 39.000 0.005 0.000 1.105 2211 F HN 0.474 nan 8.300 nan 0.000 0.536 2212 T N 1.831 116.497 114.554 0.186 0.000 2.930 2212 T HA 0.474 4.825 4.350 0.000 0.000 0.290 2212 T C -2.891 171.859 174.700 0.083 0.000 1.052 2212 T CA -2.736 59.416 62.100 0.085 0.000 1.017 2212 T CB 1.704 70.575 68.868 0.005 0.000 1.137 2212 T HN 0.178 nan 8.240 nan 0.000 0.511 2213 P HA 0.104 nan 4.420 nan 0.000 0.257 2213 P C 1.110 178.424 177.300 0.025 0.000 1.162 2213 P CA 1.062 64.171 63.100 0.015 0.000 0.762 2213 P CB -0.264 31.427 31.700 -0.015 0.000 0.753 2214 G N 2.404 111.224 108.800 0.033 0.000 2.233 2214 G HA2 -0.241 3.719 3.960 0.000 0.000 0.270 2214 G HA3 -0.241 3.719 3.960 0.000 0.000 0.270 2214 G C 0.210 175.185 174.900 0.125 0.000 1.011 2214 G CA 0.677 45.804 45.100 0.044 0.000 0.762 2214 G HN 0.997 nan 8.290 nan 0.000 0.511 2215 S N -3.101 112.704 115.700 0.176 0.000 2.724 2215 S HA 0.772 5.243 4.470 0.000 0.000 0.278 2215 S C -1.024 173.727 174.600 0.252 0.000 1.190 2215 S CA -0.124 58.231 58.200 0.258 0.000 0.860 2215 S CB 2.533 65.959 63.200 0.375 0.000 1.206 2215 S HN 1.690 nan 8.310 nan 0.000 0.507 2216 V N 0.656 120.703 119.914 0.222 0.000 2.760 2216 V HA 0.808 4.929 4.120 0.000 0.000 0.309 2216 V C -1.453 174.714 176.094 0.122 0.000 1.077 2216 V CA -0.178 62.176 62.300 0.090 0.000 0.910 2216 V CB 2.052 33.866 31.823 -0.016 0.000 1.008 2216 V HN 1.080 nan 8.190 nan 0.000 0.424 2217 S N 7.251 122.970 115.700 0.033 0.000 2.552 2217 S HA 0.700 5.170 4.470 0.000 0.000 0.314 2217 S C -0.740 173.839 174.600 -0.035 0.000 1.099 2217 S CA -0.510 57.721 58.200 0.051 0.000 1.070 2217 S CB 1.177 64.383 63.200 0.011 0.000 0.998 2217 S HN 0.652 nan 8.310 nan 0.000 0.474 2218 L N 2.762 123.967 121.223 -0.030 0.000 2.325 2218 L HA 0.739 5.079 4.340 0.000 0.000 0.278 2218 L C -0.112 176.691 176.870 -0.112 0.000 1.023 2218 L CA -0.532 54.255 54.840 -0.089 0.000 0.811 2218 L CB 1.714 43.719 42.059 -0.089 0.000 1.249 2218 L HN 0.515 nan 8.230 nan 0.000 0.431 2219 T N 0.936 115.390 114.554 -0.168 0.000 2.956 2219 T HA 0.659 5.009 4.350 0.000 0.000 0.312 2219 T C -0.883 173.591 174.700 -0.378 0.000 1.151 2219 T CA -0.611 61.319 62.100 -0.283 0.000 1.024 2219 T CB 2.147 70.840 68.868 -0.292 0.000 1.140 2219 T HN 0.691 nan 8.240 nan 0.000 0.473 2220 A N 2.278 124.796 122.820 -0.504 0.000 2.331 2220 A HA 0.880 5.200 4.320 0.000 0.000 0.320 2220 A C -1.689 175.553 177.584 -0.569 0.000 1.138 2220 A CA -0.644 51.130 52.037 -0.438 0.000 0.790 2220 A CB 0.705 19.504 19.000 -0.336 0.000 1.206 2220 A HN 0.752 nan 8.150 nan 0.000 0.470 2221 Y N 0.503 120.662 120.300 -0.236 0.000 2.570 2221 Y HA 0.688 5.239 4.550 0.000 0.000 0.345 2221 Y C 0.167 175.960 175.900 -0.179 0.000 1.014 2221 Y CA -0.805 57.205 58.100 -0.151 0.000 1.063 2221 Y CB 2.200 40.580 38.460 -0.134 0.000 1.272 2221 Y HN 0.721 nan 8.280 nan 0.000 0.477 2222 K N 1.670 122.146 120.400 0.128 0.000 2.375 2222 K HA 0.624 4.944 4.320 0.000 0.000 0.249 2222 K C -1.726 174.981 176.600 0.179 0.000 0.942 2222 K CA -0.581 55.756 56.287 0.083 0.000 0.806 2222 K CB 1.621 34.182 32.500 0.102 0.000 1.227 2222 K HN 0.757 nan 8.250 nan 0.000 0.430 2223 L N 2.661 124.005 121.223 0.202 0.000 2.395 2223 L HA 0.281 4.622 4.340 0.000 0.000 0.269 2223 L C 0.577 177.595 176.870 0.247 0.000 1.133 2223 L CA -0.506 54.509 54.840 0.291 0.000 0.812 2223 L CB 1.565 43.866 42.059 0.403 0.000 1.125 2223 L HN 0.878 nan 8.230 nan 0.000 0.452 2224 T N -1.688 113.014 114.554 0.245 0.000 2.902 2224 T HA 0.299 4.650 4.350 0.000 0.000 0.280 2224 T C -1.670 173.165 174.700 0.225 0.000 0.992 2224 T CA -1.777 60.436 62.100 0.188 0.000 1.015 2224 T CB 1.414 70.365 68.868 0.138 0.000 1.044 2224 T HN 0.433 nan 8.240 nan 0.000 0.520 2225 P HA -0.202 nan 4.420 nan 0.000 0.216 2225 P C 1.736 179.183 177.300 0.246 0.000 1.150 2225 P CA 1.679 64.909 63.100 0.217 0.000 0.843 2225 P CB -0.129 31.664 31.700 0.154 0.000 0.787 2226 S N -0.642 115.184 115.700 0.210 0.000 2.406 2226 S HA -0.006 4.464 4.470 0.000 0.000 0.228 2226 S C 2.439 177.150 174.600 0.184 0.000 1.020 2226 S CA 1.102 59.428 58.200 0.210 0.000 0.965 2226 S CB -1.849 61.492 63.200 0.237 0.000 0.798 2226 S HN 0.225 nan 8.310 nan 0.000 0.488 2227 G N 0.245 109.195 108.800 0.249 0.000 2.408 2227 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 2227 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 2227 G C 1.280 176.364 174.900 0.306 0.000 1.150 2227 G CA 0.837 46.062 45.100 0.208 0.000 0.776 2227 G HN 0.547 nan 8.290 nan 0.000 0.542 2228 Y N 1.701 122.116 120.300 0.192 0.000 2.145 2228 Y HA -0.074 4.476 4.550 0.000 0.000 0.286 2228 Y C 2.703 178.677 175.900 0.124 0.000 1.145 2228 Y CA 1.651 59.858 58.100 0.179 0.000 1.148 2228 Y CB -0.128 38.430 38.460 0.163 0.000 0.981 2228 Y HN 0.167 nan 8.280 nan 0.000 0.507 2229 E N -0.674 119.526 120.200 0.001 0.000 2.051 2229 E HA -0.278 4.072 4.350 0.000 0.000 0.192 2229 E C 2.039 178.590 176.600 -0.081 0.000 0.991 2229 E CA 1.575 57.906 56.400 -0.115 0.000 0.799 2229 E CB -1.225 28.483 29.700 0.013 0.000 0.748 2229 E HN 0.725 nan 8.360 nan 0.000 0.449 2230 W N 1.661 122.848 121.300 -0.190 0.000 2.355 2230 W HA -0.115 4.546 4.660 0.000 0.000 0.309 2230 W C 2.364 178.815 176.519 -0.113 0.000 1.206 2230 W CA 2.498 59.727 57.345 -0.194 0.000 1.284 2230 W CB -0.725 28.454 29.460 -0.467 0.000 1.145 2230 W HN 0.111 nan 8.180 nan 0.000 0.502 2231 G N 0.319 109.164 108.800 0.074 0.000 2.442 2231 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 2231 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 2231 G C 1.494 176.255 174.900 -0.231 0.000 1.141 2231 G CA 1.148 46.215 45.100 -0.055 0.000 0.763 2231 G HN 0.293 nan 8.290 nan 0.000 0.554 2232 K N 0.249 120.500 120.400 -0.248 0.000 2.209 2232 K HA 0.071 4.391 4.320 0.000 0.000 0.204 2232 K C 2.502 178.941 176.600 -0.269 0.000 1.048 2232 K CA 0.983 57.103 56.287 -0.278 0.000 0.940 2232 K CB -0.049 32.208 32.500 -0.404 0.000 0.729 2232 K HN 0.325 nan 8.250 nan 0.000 0.451 2233 A N 0.601 123.220 122.820 -0.335 0.000 2.197 2233 A HA 0.032 4.353 4.320 0.000 0.000 0.210 2233 A C 0.489 177.830 177.584 -0.405 0.000 1.180 2233 A CA -0.319 51.528 52.037 -0.318 0.000 0.846 2233 A CB -0.101 18.740 19.000 -0.264 0.000 0.884 2233 A HN 0.224 nan 8.150 nan 0.000 0.487 2234 N N 1.073 119.390 118.700 -0.638 0.000 2.357 2234 N HA 0.060 4.800 4.740 0.000 0.000 0.257 2234 N C 0.868 176.169 175.510 -0.349 0.000 1.250 2234 N CA 1.474 54.115 53.050 -0.682 0.000 0.862 2234 N CB 0.640 38.509 38.487 -1.030 0.000 1.066 2234 N HN 0.228 nan 8.380 nan 0.000 0.468 2235 T N -1.630 112.779 114.554 -0.242 0.000 3.004 2235 T HA 0.075 4.425 4.350 0.000 0.000 0.266 2235 T C -0.377 174.268 174.700 -0.092 0.000 0.986 2235 T CA -0.498 61.517 62.100 -0.142 0.000 0.902 2235 T CB -0.116 68.687 68.868 -0.107 0.000 1.118 2235 T HN 0.614 nan 8.240 nan 0.000 0.522 2236 D N 1.712 122.064 120.400 -0.080 0.000 2.440 2236 D HA 0.198 4.838 4.640 0.000 0.000 0.239 2236 D C -0.844 175.438 176.300 -0.029 0.000 1.084 2236 D CA -0.630 53.349 54.000 -0.035 0.000 0.843 2236 D CB 1.373 42.173 40.800 -0.000 0.000 1.097 2236 D HN 0.118 nan 8.370 nan 0.000 0.531 2237 K N 2.338 122.719 120.400 -0.031 0.000 2.273 2237 K HA 0.568 4.888 4.320 0.000 0.000 0.287 2237 K C 0.242 176.832 176.600 -0.017 0.000 1.089 2237 K CA -0.512 55.756 56.287 -0.031 0.000 0.909 2237 K CB 1.475 33.953 32.500 -0.038 0.000 1.123 2237 K HN 0.674 nan 8.250 nan 0.000 0.473 2238 G N 1.437 110.229 108.800 -0.013 0.000 2.604 2238 G HA2 0.034 3.995 3.960 0.000 0.000 0.242 2238 G HA3 0.034 3.995 3.960 0.000 0.000 0.242 2238 G C -0.517 174.379 174.900 -0.007 0.000 1.208 2238 G CA -0.490 44.610 45.100 0.000 0.000 0.912 2238 G HN 0.445 nan 8.290 nan 0.000 0.502 2239 N N 0.775 119.482 118.700 0.012 0.000 2.170 2239 N HA 0.184 4.924 4.740 0.000 0.000 0.222 2239 N C -0.297 175.232 175.510 0.033 0.000 1.218 2239 N CA -0.041 53.014 53.050 0.008 0.000 0.889 2239 N CB 0.692 39.192 38.487 0.022 0.000 1.083 2239 N HN 0.390 nan 8.380 nan 0.000 0.520 2240 N N 0.934 119.667 118.700 0.055 0.000 2.595 2240 N HA 0.136 4.876 4.740 0.000 0.000 0.291 2240 N C -2.659 172.935 175.510 0.142 0.000 1.706 2240 N CA -0.464 52.645 53.050 0.098 0.000 0.867 2240 N CB 1.500 40.038 38.487 0.085 0.000 1.414 2240 N HN 0.114 nan 8.380 nan 0.000 0.492 2241 P HA -0.064 nan 4.420 nan 0.000 0.267 2241 P C 0.150 177.666 177.300 0.361 0.000 1.195 2241 P CA 0.272 63.541 63.100 0.282 0.000 0.773 2241 P CB 0.936 32.897 31.700 0.436 0.000 0.837 2242 K N 0.253 120.845 120.400 0.321 0.000 2.355 2242 K HA 0.336 4.656 4.320 0.000 0.000 0.270 2242 K C 1.058 177.952 176.600 0.490 0.000 1.003 2242 K CA 0.001 56.469 56.287 0.302 0.000 0.957 2242 K CB -0.478 32.146 32.500 0.208 0.000 0.939 2242 K HN 0.708 nan 8.250 nan 0.000 0.482 2243 G N 0.976 109.969 108.800 0.322 0.000 2.189 2243 G HA2 -0.345 3.615 3.960 0.000 0.000 0.267 2243 G HA3 -0.345 3.615 3.960 0.000 0.000 0.267 2243 G C -0.432 174.486 174.900 0.029 0.000 0.975 2243 G CA 0.580 45.854 45.100 0.290 0.000 0.644 2243 G HN 0.753 nan 8.290 nan 0.000 0.537 2244 Y N 1.134 121.293 120.300 -0.235 0.000 2.496 2244 Y HA 0.614 5.164 4.550 0.001 0.000 0.334 2244 Y C 0.595 176.239 175.900 -0.427 0.000 1.080 2244 Y CA -0.283 57.428 58.100 -0.648 0.000 1.355 2244 Y CB 0.221 38.396 38.460 -0.474 0.000 1.193 2244 Y HN 0.237 nan 8.280 nan 0.000 0.523 2245 M N 8.335 127.250 119.600 -1.141 0.000 2.644 2245 M HA 0.359 4.839 4.480 0.000 0.000 0.304 2245 M C -1.706 173.937 176.300 -1.094 0.000 1.215 2245 M CA -1.838 52.850 55.300 -1.020 0.000 0.871 2245 M CB 2.333 34.362 32.600 -0.950 0.000 1.740 2245 M HN 0.310 nan 8.290 nan 0.000 0.464 2246 P HA -0.065 nan 4.420 nan 0.000 0.237 2246 P C 0.857 177.567 177.300 -0.983 0.000 1.178 2246 P CA 1.116 63.724 63.100 -0.820 0.000 0.766 2246 P CB 0.032 31.480 31.700 -0.421 0.000 0.876 2247 T N -1.229 112.882 114.554 -0.738 0.000 3.169 2247 T HA 0.015 4.366 4.350 0.000 0.000 0.250 2247 T C 1.104 175.585 174.700 -0.365 0.000 1.111 2247 T CA 0.261 62.059 62.100 -0.505 0.000 1.010 2247 T CB -0.797 67.851 68.868 -0.366 0.000 0.984 2247 T HN 0.087 nan 8.240 nan 0.000 0.537 2248 H N 0.216 119.030 119.070 -0.427 0.000 2.553 2248 H HA 0.258 4.814 4.556 0.000 0.000 0.265 2248 H C -0.088 175.264 175.328 0.039 0.000 0.964 2248 H CA 0.242 56.206 56.048 -0.140 0.000 1.156 2248 H CB 0.070 29.765 29.762 -0.113 0.000 1.411 2248 H HN 0.639 nan 8.280 nan 0.000 0.558 2249 Y N -1.543 118.811 120.300 0.089 0.000 2.644 2249 Y HA 0.632 5.183 4.550 0.001 0.000 0.338 2249 Y C -0.856 175.102 175.900 0.096 0.000 1.119 2249 Y CA -1.677 56.486 58.100 0.104 0.000 1.060 2249 Y CB 1.627 40.124 38.460 0.063 0.000 1.294 2249 Y HN -0.108 nan 8.280 nan 0.000 0.472 2250 E N 1.523 121.940 120.200 0.360 0.000 2.321 2250 E HA 0.312 4.662 4.350 0.000 0.000 0.278 2250 E C -1.740 175.029 176.600 0.282 0.000 0.902 2250 E CA -1.014 55.530 56.400 0.240 0.000 0.758 2250 E CB 2.184 31.953 29.700 0.115 0.000 1.213 2250 E HN 0.711 nan 8.360 nan 0.000 0.426 2251 K N 2.335 122.843 120.400 0.180 0.000 2.237 2251 K HA 0.316 4.636 4.320 0.000 0.000 0.270 2251 K C -0.354 176.215 176.600 -0.051 0.000 1.015 2251 K CA -0.359 55.898 56.287 -0.050 0.000 0.949 2251 K CB 0.974 33.412 32.500 -0.103 0.000 0.976 2251 K HN 0.390 nan 8.250 nan 0.000 0.472 2252 V N 0.273 120.116 119.914 -0.119 0.000 3.001 2252 V HA 0.378 4.498 4.120 0.000 0.000 0.314 2252 V C -0.908 175.172 176.094 -0.023 0.000 1.099 2252 V CA -1.202 61.084 62.300 -0.023 0.000 0.989 2252 V CB 1.669 33.505 31.823 0.021 0.000 1.040 2252 V HN 0.732 nan 8.190 nan 0.000 0.434 2253 Q N 3.096 122.932 119.800 0.059 0.000 2.297 2253 Q HA 0.619 4.959 4.340 0.000 0.000 0.267 2253 Q C -0.487 175.576 176.000 0.106 0.000 1.006 2253 Q CA 0.221 56.054 55.803 0.051 0.000 0.896 2253 Q CB 0.892 29.659 28.738 0.048 0.000 1.186 2253 Q HN 0.967 nan 8.270 nan 0.000 0.392 2254 M N 2.956 122.579 119.600 0.038 0.000 2.550 2254 M HA 0.658 5.138 4.480 0.000 0.000 0.292 2254 M C -1.758 174.549 176.300 0.013 0.000 1.221 2254 M CA -0.877 54.456 55.300 0.055 0.000 0.873 2254 M CB 1.752 34.350 32.600 -0.002 0.000 1.727 2254 M HN 0.428 nan 8.290 nan 0.000 0.459 2255 L N 2.667 123.900 121.223 0.017 0.000 2.381 2255 L HA 0.654 4.994 4.340 0.000 0.000 0.268 2255 L C -1.447 175.398 176.870 -0.041 0.000 0.997 2255 L CA -1.009 53.822 54.840 -0.015 0.000 0.818 2255 L CB 2.324 44.377 42.059 -0.009 0.000 1.310 2255 L HN 0.726 nan 8.230 nan 0.000 0.416 2256 L N 2.366 123.549 121.223 -0.067 0.000 2.277 2256 L HA 0.559 4.900 4.340 0.000 0.000 0.284 2256 L C -0.200 176.593 176.870 -0.129 0.000 1.028 2256 L CA 0.474 55.257 54.840 -0.095 0.000 0.835 2256 L CB 1.229 43.237 42.059 -0.085 0.000 1.215 2256 L HN 0.601 nan 8.230 nan 0.000 0.425 2257 S N 2.495 118.076 115.700 -0.199 0.000 2.566 2257 S HA 0.505 4.976 4.470 0.000 0.000 0.298 2257 S C -0.069 174.325 174.600 -0.343 0.000 1.083 2257 S CA -0.488 57.556 58.200 -0.261 0.000 0.978 2257 S CB 1.230 64.247 63.200 -0.305 0.000 1.073 2257 S HN 0.740 nan 8.310 nan 0.000 0.491 2258 D N 2.721 122.962 120.400 -0.265 0.000 2.463 2258 D HA 0.100 4.741 4.640 0.000 0.000 0.224 2258 D C 1.070 177.229 176.300 -0.236 0.000 1.174 2258 D CA -0.351 53.508 54.000 -0.236 0.000 0.829 2258 D CB -0.056 40.663 40.800 -0.136 0.000 0.993 2258 D HN 0.537 nan 8.370 nan 0.000 0.497 2259 R N -0.112 120.186 120.500 -0.336 0.000 2.115 2259 R HA 0.018 4.358 4.340 0.000 0.000 0.230 2259 R C -0.059 176.205 176.300 -0.060 0.000 1.111 2259 R CA 0.964 56.958 56.100 -0.177 0.000 0.976 2259 R CB 0.073 30.314 30.300 -0.100 0.000 0.870 2259 R HN 0.239 nan 8.270 nan 0.000 0.445 2260 F N -2.331 117.613 119.950 -0.011 0.000 2.715 2260 F HA 0.515 5.042 4.527 0.000 0.000 0.318 2260 F C -1.321 174.459 175.800 -0.033 0.000 1.141 2260 F CA -1.670 56.328 58.000 -0.003 0.000 0.950 2260 F CB 0.844 39.853 39.000 0.015 0.000 1.374 2260 F HN -0.369 nan 8.300 nan 0.000 0.477 2261 L N 1.083 122.462 121.223 0.260 0.000 2.334 2261 L HA 0.899 5.239 4.340 0.000 0.000 0.272 2261 L C 0.348 177.214 176.870 -0.008 0.000 1.020 2261 L CA -0.907 53.943 54.840 0.017 0.000 0.812 2261 L CB 1.664 43.648 42.059 -0.125 0.000 1.264 2261 L HN 1.017 nan 8.230 nan 0.000 0.439 2262 G N -0.237 108.409 108.800 -0.256 0.000 2.644 2262 G HA2 0.688 4.649 3.960 0.000 0.000 0.307 2262 G HA3 0.688 4.649 3.960 0.000 0.000 0.307 2262 G C -1.862 172.633 174.900 -0.676 0.000 1.250 2262 G CA -0.296 44.645 45.100 -0.265 0.000 0.996 2262 G HN 0.354 nan 8.290 nan 0.000 0.489 2263 Y N -1.665 118.544 120.300 -0.151 0.000 2.605 2263 Y HA 0.657 5.207 4.550 0.000 0.000 0.343 2263 Y C -0.683 175.083 175.900 -0.223 0.000 1.036 2263 Y CA -0.764 57.285 58.100 -0.085 0.000 1.065 2263 Y CB 2.294 40.755 38.460 0.002 0.000 1.288 2263 Y HN 0.424 nan 8.280 nan 0.000 0.481 2264 F N 1.414 121.457 119.950 0.154 0.000 2.507 2264 F HA 0.694 5.221 4.527 0.001 0.000 0.327 2264 F C -0.220 175.625 175.800 0.076 0.000 1.068 2264 F CA -0.750 57.302 58.000 0.086 0.000 0.965 2264 F CB 1.518 40.560 39.000 0.070 0.000 1.192 2264 F HN 0.095 nan 8.300 nan 0.000 0.476 2265 M N 3.596 123.356 119.600 0.267 0.000 2.327 2265 M HA 0.594 5.075 4.480 0.000 0.000 0.298 2265 M C -1.175 175.246 176.300 0.201 0.000 1.065 2265 M CA -0.885 54.509 55.300 0.157 0.000 0.916 2265 M CB 2.265 34.891 32.600 0.043 0.000 1.630 2265 M HN 0.442 nan 8.290 nan 0.000 0.442 2266 V N 0.795 120.820 119.914 0.185 0.000 3.155 2266 V HA 0.785 4.906 4.120 0.000 0.000 0.313 2266 V C -2.964 173.266 176.094 0.227 0.000 1.162 2266 V CA -2.647 59.782 62.300 0.215 0.000 1.048 2266 V CB 1.612 33.577 31.823 0.236 0.000 1.092 2266 V HN 0.567 nan 8.190 nan 0.000 0.447 2267 P HA 0.126 nan 4.420 nan 0.000 0.266 2267 P C 1.011 178.448 177.300 0.230 0.000 1.195 2267 P CA 0.706 63.962 63.100 0.259 0.000 0.768 2267 P CB 0.746 32.578 31.700 0.220 0.000 0.838 2268 S N 2.059 117.900 115.700 0.236 0.000 2.465 2268 S HA -0.225 4.246 4.470 0.000 0.000 0.241 2268 S C 1.122 175.810 174.600 0.147 0.000 1.000 2268 S CA 1.465 59.772 58.200 0.178 0.000 0.964 2268 S CB -1.259 62.046 63.200 0.175 0.000 0.763 2268 S HN 0.692 nan 8.310 nan 0.000 0.512 2269 N N 0.237 119.033 118.700 0.160 0.000 2.314 2269 N HA 0.295 5.035 4.740 0.000 0.000 0.200 2269 N C 1.118 176.685 175.510 0.095 0.000 1.135 2269 N CA 0.172 53.296 53.050 0.123 0.000 0.835 2269 N CB -0.194 38.375 38.487 0.136 0.000 0.989 2269 N HN 0.476 nan 8.380 nan 0.000 0.478 2270 G N 0.117 108.983 108.800 0.110 0.000 2.168 2270 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 2270 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 2270 G C -0.300 174.633 174.900 0.055 0.000 0.997 2270 G CA 0.425 45.569 45.100 0.074 0.000 0.708 2270 G HN 0.296 nan 8.290 nan 0.000 0.520 2271 V N 1.472 121.456 119.914 0.117 0.000 2.419 2271 V HA 0.492 4.612 4.120 0.000 0.000 0.287 2271 V C 0.957 177.188 176.094 0.227 0.000 1.017 2271 V CA -0.323 62.021 62.300 0.073 0.000 0.844 2271 V CB 0.853 32.615 31.823 -0.102 0.000 1.011 2271 V HN 0.518 nan 8.190 nan 0.000 0.429 2272 W N 3.046 124.458 121.300 0.187 0.000 2.735 2272 W HA 0.257 4.917 4.660 0.001 0.000 0.264 2272 W C 0.412 176.986 176.519 0.092 0.000 1.233 2272 W CA -0.018 57.419 57.345 0.153 0.000 1.408 2272 W CB -0.057 29.457 29.460 0.091 0.000 1.038 2272 W HN 0.606 nan 8.180 nan 0.000 0.603 2273 N N 1.314 119.384 118.700 -1.049 0.000 2.406 2273 N HA 0.035 4.776 4.740 0.000 0.000 0.251 2273 N C -1.107 174.016 175.510 -0.646 0.000 1.069 2273 N CA -0.252 52.066 53.050 -1.221 0.000 0.947 2273 N CB 0.020 36.976 38.487 -2.552 0.000 1.111 2273 N HN -0.039 nan 8.380 nan 0.000 0.497 2274 Y N 1.831 121.898 120.300 -0.389 0.000 2.636 2274 Y HA 0.273 4.823 4.550 0.001 0.000 0.260 2274 Y C 1.030 176.736 175.900 -0.324 0.000 1.177 2274 Y CA -0.353 57.609 58.100 -0.231 0.000 1.209 2274 Y CB -0.072 38.357 38.460 -0.051 0.000 1.166 2274 Y HN 0.557 nan 8.280 nan 0.000 0.531 2275 N N -0.332 118.118 118.700 -0.417 0.000 2.519 2275 N HA -0.115 4.626 4.740 0.000 0.000 0.186 2275 N C 0.255 175.333 175.510 -0.720 0.000 1.062 2275 N CA 1.196 53.891 53.050 -0.591 0.000 0.910 2275 N CB -0.159 37.881 38.487 -0.745 0.000 0.958 2275 N HN 0.239 nan 8.380 nan 0.000 0.445 2276 F N -0.724 119.141 119.950 -0.143 0.000 2.698 2276 F HA 0.333 4.861 4.527 0.001 0.000 0.304 2276 F C 0.308 176.020 175.800 -0.146 0.000 1.108 2276 F CA -0.298 57.639 58.000 -0.105 0.000 1.263 2276 F CB 0.638 39.600 39.000 -0.062 0.000 1.013 2276 F HN -0.115 nan 8.300 nan 0.000 0.532 2277 Q N -0.416 119.383 119.800 -0.002 0.000 2.147 2277 Q HA 0.192 4.532 4.340 0.000 0.000 0.287 2277 Q C 1.701 177.790 176.000 0.149 0.000 0.863 2277 Q CA -0.151 55.669 55.803 0.028 0.000 1.073 2277 Q CB 0.907 29.616 28.738 -0.048 0.000 1.298 2277 Q HN 0.386 nan 8.270 nan 0.000 0.411 2278 G N 1.669 110.517 108.800 0.080 0.000 2.517 2278 G HA2 -0.326 3.635 3.960 0.000 0.000 0.222 2278 G HA3 -0.326 3.635 3.960 0.000 0.000 0.222 2278 G C 1.481 176.484 174.900 0.173 0.000 1.109 2278 G CA 1.074 46.242 45.100 0.113 0.000 0.746 2278 G HN 0.392 nan 8.290 nan 0.000 0.576 2279 Q N 0.498 120.372 119.800 0.123 0.000 2.364 2279 Q HA -0.008 4.332 4.340 0.000 0.000 0.207 2279 Q C 1.915 177.996 176.000 0.135 0.000 0.970 2279 Q CA 0.747 56.615 55.803 0.108 0.000 0.888 2279 Q CB -0.273 28.503 28.738 0.063 0.000 0.951 2279 Q HN 0.475 nan 8.270 nan 0.000 0.469 2280 R N -1.226 119.401 120.500 0.212 0.000 2.334 2280 R HA 0.181 4.521 4.340 0.000 0.000 0.216 2280 R C -0.411 176.001 176.300 0.187 0.000 0.905 2280 R CA -0.202 56.038 56.100 0.233 0.000 1.064 2280 R CB 0.238 30.745 30.300 0.346 0.000 1.046 2280 R HN 0.190 nan 8.270 nan 0.000 0.508 2281 W N 1.339 122.624 121.300 -0.025 0.000 2.606 2281 W HA 0.351 5.011 4.660 0.000 0.000 0.332 2281 W C -0.586 175.867 176.519 -0.110 0.000 1.052 2281 W CA -0.167 57.060 57.345 -0.197 0.000 1.223 2281 W CB 1.478 30.803 29.460 -0.225 0.000 1.383 2281 W HN -0.132 nan 8.180 nan 0.000 0.524 2282 S N 3.687 118.808 115.700 -0.965 0.000 2.537 2282 S HA 0.401 4.872 4.470 0.000 0.000 0.271 2282 S C -2.613 171.195 174.600 -1.318 0.000 1.148 2282 S CA -1.232 56.482 58.200 -0.809 0.000 0.868 2282 S CB 2.133 65.126 63.200 -0.347 0.000 1.115 2282 S HN 0.268 nan 8.310 nan 0.000 0.461 2283 P HA 0.003 nan 4.420 nan 0.000 0.217 2283 P C 1.237 178.321 177.300 -0.360 0.000 1.148 2283 P CA 1.832 64.615 63.100 -0.528 0.000 0.828 2283 P CB -0.041 31.556 31.700 -0.171 0.000 0.783 2284 A N -0.788 121.847 122.820 -0.309 0.000 2.218 2284 A HA 0.106 4.426 4.320 0.000 0.000 0.209 2284 A C 1.161 178.632 177.584 -0.188 0.000 1.168 2284 A CA -0.158 51.760 52.037 -0.198 0.000 0.804 2284 A CB -1.254 17.659 19.000 -0.144 0.000 0.834 2284 A HN 0.220 nan 8.150 nan 0.000 0.482 2285 M N -0.123 119.308 119.600 -0.282 0.000 2.250 2285 M HA 0.226 4.707 4.480 0.000 0.000 0.337 2285 M C -0.683 175.598 176.300 -0.032 0.000 1.161 2285 M CA 0.475 55.660 55.300 -0.192 0.000 1.088 2285 M CB 0.247 32.646 32.600 -0.335 0.000 1.639 2285 M HN -0.134 nan 8.290 nan 0.000 0.447 2286 K N 4.014 124.419 120.400 0.009 0.000 2.156 2286 K HA 0.763 5.084 4.320 0.000 0.000 0.254 2286 K C -0.928 175.751 176.600 0.132 0.000 0.950 2286 K CA -0.298 55.987 56.287 -0.003 0.000 0.849 2286 K CB 1.891 34.357 32.500 -0.057 0.000 1.100 2286 K HN 0.841 nan 8.250 nan 0.000 0.434 2287 F N -1.771 118.187 119.950 0.012 0.000 2.741 2287 F HA 0.498 5.026 4.527 0.000 0.000 0.311 2287 F C -1.188 174.660 175.800 0.080 0.000 1.149 2287 F CA -1.102 56.930 58.000 0.054 0.000 0.930 2287 F CB 1.279 40.325 39.000 0.077 0.000 1.312 2287 F HN 0.212 nan 8.300 nan 0.000 0.450 2288 D N 0.978 121.530 120.400 0.253 0.000 2.414 2288 D HA 0.684 5.325 4.640 0.000 0.000 0.241 2288 D C -0.821 175.702 176.300 0.372 0.000 1.008 2288 D CA -0.240 53.876 54.000 0.193 0.000 1.001 2288 D CB 2.568 43.459 40.800 0.151 0.000 1.277 2288 D HN 0.690 nan 8.370 nan 0.000 0.538 2289 V N -2.290 117.803 119.914 0.298 0.000 3.102 2289 V HA 0.877 4.997 4.120 0.000 0.000 0.312 2289 V C -0.401 175.745 176.094 0.086 0.000 1.135 2289 V CA -0.861 61.585 62.300 0.242 0.000 1.022 2289 V CB 1.413 33.382 31.823 0.244 0.000 1.056 2289 V HN 0.939 nan 8.190 nan 0.000 0.436 2290 C N 0.768 120.087 119.300 0.031 0.000 3.239 2290 C HA 0.733 5.193 4.460 0.000 0.000 0.329 2290 C C -0.453 174.532 174.990 -0.008 0.000 1.252 2290 C CA -0.982 58.013 59.018 -0.039 0.000 1.323 2290 C CB 0.458 28.240 27.740 0.071 0.000 1.663 2290 C HN 1.187 nan 8.230 nan 0.000 0.487 2291 L N 2.751 123.959 121.223 -0.025 0.000 2.485 2291 L HA 0.490 4.830 4.340 0.000 0.000 0.275 2291 L C 0.677 177.605 176.870 0.095 0.000 1.207 2291 L CA 1.441 56.308 54.840 0.044 0.000 0.855 2291 L CB 0.922 43.000 42.059 0.032 0.000 1.114 2291 L HN 1.062 nan 8.230 nan 0.000 0.485 2292 S N 2.274 118.062 115.700 0.147 0.000 2.683 2292 S HA 0.094 4.564 4.470 0.000 0.000 0.278 2292 S C -1.259 173.434 174.600 0.154 0.000 1.059 2292 S CA -0.931 57.351 58.200 0.137 0.000 0.847 2292 S CB 1.037 64.304 63.200 0.112 0.000 1.078 2292 S HN 0.752 nan 8.310 nan 0.000 0.456 2293 N N 2.161 120.924 118.700 0.105 0.000 2.422 2293 N HA 0.437 5.178 4.740 0.000 0.000 0.264 2293 N C -2.533 172.965 175.510 -0.019 0.000 1.063 2293 N CA -1.480 51.598 53.050 0.047 0.000 0.959 2293 N CB 0.643 39.165 38.487 0.058 0.000 1.087 2293 N HN 0.279 nan 8.380 nan 0.000 0.483 2294 P HA 0.029 nan 4.420 nan 0.000 0.266 2294 P C -0.942 176.404 177.300 0.077 0.000 1.195 2294 P CA 0.219 63.256 63.100 -0.105 0.000 0.768 2294 P CB 0.597 32.003 31.700 -0.490 0.000 0.838 2295 K N 2.225 122.788 120.400 0.272 0.000 2.185 2295 K HA 0.202 4.522 4.320 0.000 0.000 0.271 2295 K C 0.319 177.201 176.600 0.471 0.000 1.013 2295 K CA -0.554 55.856 56.287 0.204 0.000 0.943 2295 K CB 0.482 32.834 32.500 -0.245 0.000 0.998 2295 K HN 0.412 nan 8.250 nan 0.000 0.468 2296 E N 0.847 121.279 120.200 0.386 0.000 2.428 2296 E HA -0.109 4.241 4.350 0.000 0.000 0.257 2296 E C 0.519 177.405 176.600 0.477 0.000 1.197 2296 E CA 0.047 56.694 56.400 0.410 0.000 0.974 2296 E CB 0.038 29.926 29.700 0.315 0.000 0.976 2296 E HN 0.444 nan 8.360 nan 0.000 0.463 2297 Y N 0.612 121.052 120.300 0.233 0.000 2.053 2297 Y HA -0.279 4.271 4.550 0.000 0.000 0.277 2297 Y C 0.940 176.781 175.900 -0.097 0.000 1.159 2297 Y CA 1.785 59.850 58.100 -0.059 0.000 1.125 2297 Y CB -0.094 38.248 38.460 -0.197 0.000 0.969 2297 Y HN 0.585 nan 8.280 nan 0.000 0.492 2298 Y N -0.289 120.137 120.300 0.210 0.000 2.547 2298 Y HA 0.087 4.637 4.550 0.001 0.000 0.325 2298 Y C 0.488 176.524 175.900 0.228 0.000 1.165 2298 Y CA -0.052 57.984 58.100 -0.107 0.000 1.300 2298 Y CB -1.043 37.079 38.460 -0.563 0.000 1.126 2298 Y HN 0.151 nan 8.280 nan 0.000 0.513 2299 H N -0.059 119.193 119.070 0.303 0.000 2.852 2299 H HA -0.050 4.507 4.556 0.001 0.000 0.362 2299 H C 1.688 177.110 175.328 0.156 0.000 1.122 2299 H CA 0.223 56.345 56.048 0.124 0.000 1.419 2299 H CB 0.980 30.636 29.762 -0.175 0.000 1.401 2299 H HN 0.259 nan 8.280 nan 0.000 0.609 2300 E N 1.594 121.627 120.200 -0.278 0.000 2.086 2300 E HA -0.244 4.106 4.350 0.000 0.000 0.200 2300 E C 0.935 177.539 176.600 0.006 0.000 1.012 2300 E CA 2.279 58.625 56.400 -0.090 0.000 0.812 2300 E CB -0.128 29.438 29.700 -0.223 0.000 0.743 2300 E HN 0.758 nan 8.360 nan 0.000 0.453 2301 D N -1.053 119.453 120.400 0.176 0.000 2.378 2301 D HA -0.098 4.543 4.640 0.000 0.000 0.227 2301 D C 0.947 177.149 176.300 -0.162 0.000 1.012 2301 D CA 0.599 54.567 54.000 -0.054 0.000 0.905 2301 D CB -0.062 40.664 40.800 -0.124 0.000 0.895 2301 D HN 0.405 nan 8.370 nan 0.000 0.532 2302 H N 0.530 119.603 119.070 0.005 0.000 2.592 2302 H HA 0.097 4.653 4.556 0.001 0.000 0.265 2302 H C 0.639 175.923 175.328 -0.073 0.000 0.955 2302 H CA 0.097 56.093 56.048 -0.086 0.000 1.175 2302 H CB 0.397 30.102 29.762 -0.096 0.000 1.433 2302 H HN 0.253 nan 8.280 nan 0.000 0.537 2303 K N 2.676 122.916 120.400 -0.265 0.000 2.276 2303 K HA 0.145 4.465 4.320 0.000 0.000 0.259 2303 K C -2.461 173.756 176.600 -0.637 0.000 1.001 2303 K CA -1.578 54.103 56.287 -1.011 0.000 0.927 2303 K CB -0.194 31.351 32.500 -1.593 0.000 0.969 2303 K HN -0.031 nan 8.250 nan 0.000 0.490 2304 P HA -0.062 nan 4.420 nan 0.000 0.269 2304 P C 1.033 178.010 177.300 -0.540 0.000 1.209 2304 P CA -0.256 62.523 63.100 -0.535 0.000 0.776 2304 P CB 0.670 32.031 31.700 -0.565 0.000 0.876 2305 V N 1.235 120.951 119.914 -0.331 0.000 2.613 2305 V HA -0.186 3.934 4.120 0.000 0.000 0.259 2305 V C 1.316 177.353 176.094 -0.096 0.000 1.099 2305 V CA 1.914 64.105 62.300 -0.181 0.000 1.115 2305 V CB -2.000 29.778 31.823 -0.075 0.000 0.686 2305 V HN 0.849 nan 8.190 nan 0.000 0.481 2306 H N -4.253 114.643 119.070 -0.290 0.000 3.057 2306 H HA 0.304 4.861 4.556 0.001 0.000 0.308 2306 H C -1.366 173.806 175.328 -0.260 0.000 1.276 2306 H CA -1.085 54.845 56.048 -0.195 0.000 1.325 2306 H CB 0.146 29.877 29.762 -0.052 0.000 1.963 2306 H HN -0.009 nan 8.280 nan 0.000 0.524 2307 F N 0.000 119.979 119.950 0.048 0.000 2.286 2307 F HA 0.000 4.527 4.527 0.001 0.000 0.279 2307 F CA 0.000 58.007 58.000 0.012 0.000 1.383 2307 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 2307 F HN 0.000 nan 8.300 nan 0.000 0.574