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 2p87_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 HRPVHF 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 0.000 174.476 174.600 -0.206 0.000 1.055 2062 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2062 S CB 0.000 63.215 63.200 0.026 0.000 0.593 2063 R N 2.541 122.712 120.500 -0.549 0.000 2.115 2063 R HA -0.002 4.338 4.340 0.001 0.000 0.226 2063 R C 1.286 177.439 176.300 -0.246 0.000 1.100 2063 R CA 1.882 57.526 56.100 -0.760 0.000 0.980 2063 R CB -1.173 28.662 30.300 -0.775 0.000 0.875 2063 R HN 0.502 nan 8.270 nan 0.000 0.445 2064 T N 1.315 115.774 114.554 -0.158 0.000 2.777 2064 T HA -0.159 4.192 4.350 0.001 0.000 0.266 2064 T C 1.603 176.280 174.700 -0.039 0.000 1.040 2064 T CA 1.655 63.708 62.100 -0.079 0.000 1.141 2064 T CB -0.132 68.693 68.868 -0.070 0.000 0.868 2064 T HN 0.472 nan 8.240 nan 0.000 0.444 2065 E N -0.031 120.157 120.200 -0.020 0.000 2.077 2065 E HA -0.171 4.179 4.350 0.001 0.000 0.193 2065 E C 2.037 178.624 176.600 -0.021 0.000 0.989 2065 E CA 1.006 57.398 56.400 -0.013 0.000 0.800 2065 E CB -0.164 29.553 29.700 0.029 0.000 0.746 2065 E HN 0.630 nan 8.360 nan 0.000 0.452 2066 W N 1.847 123.073 121.300 -0.123 0.000 2.335 2066 W HA -0.216 4.445 4.660 0.000 0.000 0.311 2066 W C 1.834 178.242 176.519 -0.184 0.000 1.213 2066 W CA 1.631 58.902 57.345 -0.124 0.000 1.274 2066 W CB -0.253 29.221 29.460 0.022 0.000 1.148 2066 W HN 0.073 nan 8.180 nan 0.000 0.498 2067 R N -0.249 120.312 120.500 0.102 0.000 2.115 2067 R HA -0.131 4.209 4.340 0.001 0.000 0.230 2067 R C 2.092 178.319 176.300 -0.123 0.000 1.111 2067 R CA 1.589 57.696 56.100 0.011 0.000 0.976 2067 R CB -0.731 29.587 30.300 0.030 0.000 0.870 2067 R HN 0.107 nan 8.270 nan 0.000 0.445 2068 V N 0.937 120.766 119.914 -0.143 0.000 2.323 2068 V HA -0.212 3.908 4.120 0.001 0.000 0.244 2068 V C 2.294 178.233 176.094 -0.258 0.000 1.041 2068 V CA 1.638 63.843 62.300 -0.158 0.000 1.025 2068 V CB -0.420 31.332 31.823 -0.118 0.000 0.656 2068 V HN 0.283 nan 8.190 nan 0.000 0.451 2069 R N 0.203 120.449 120.500 -0.423 0.000 2.081 2069 R HA -0.122 4.218 4.340 0.001 0.000 0.235 2069 R C 2.436 178.309 176.300 -0.711 0.000 1.131 2069 R CA 1.445 57.151 56.100 -0.656 0.000 0.960 2069 R CB -0.634 29.006 30.300 -1.099 0.000 0.856 2069 R HN 0.530 nan 8.270 nan 0.000 0.436 2070 A N 1.309 123.694 122.820 -0.725 0.000 1.940 2070 A HA -0.163 4.157 4.320 0.001 0.000 0.219 2070 A C 2.140 179.624 177.584 -0.167 0.000 1.176 2070 A CA 1.301 53.113 52.037 -0.375 0.000 0.631 2070 A CB -0.478 18.374 19.000 -0.247 0.000 0.814 2070 A HN 0.187 nan 8.150 nan 0.000 0.446 2071 I N 0.493 120.965 120.570 -0.163 0.000 2.163 2071 I HA -0.242 3.929 4.170 0.001 0.000 0.240 2071 I C 2.917 178.991 176.117 -0.073 0.000 1.081 2071 I CA 1.618 62.866 61.300 -0.086 0.000 1.353 2071 I CB -0.411 37.543 38.000 -0.076 0.000 1.054 2071 I HN 0.500 nan 8.210 nan 0.000 0.407 2072 S N -0.109 115.525 115.700 -0.111 0.000 2.399 2072 S HA -0.156 4.314 4.470 0.001 0.000 0.231 2072 S C 2.030 176.591 174.600 -0.066 0.000 1.022 2072 S CA 1.466 59.613 58.200 -0.088 0.000 0.983 2072 S CB -0.614 62.518 63.200 -0.114 0.000 0.803 2072 S HN 0.304 nan 8.310 nan 0.000 0.480 2073 S N 1.955 117.613 115.700 -0.069 0.000 2.442 2073 S HA -0.062 4.409 4.470 0.001 0.000 0.236 2073 S C 2.036 176.664 174.600 0.046 0.000 1.007 2073 S CA 1.409 59.607 58.200 -0.004 0.000 0.965 2073 S CB -0.842 62.410 63.200 0.087 0.000 0.773 2073 S HN 0.939 nan 8.310 nan 0.000 0.504 2074 T N -0.585 113.999 114.554 0.051 0.000 3.155 2074 T HA 0.078 4.428 4.350 0.001 0.000 0.264 2074 T C 1.096 175.907 174.700 0.184 0.000 1.160 2074 T CA 0.742 62.905 62.100 0.105 0.000 1.075 2074 T CB -0.287 68.625 68.868 0.072 0.000 0.921 2074 T HN 0.115 nan 8.240 nan 0.000 0.533 2075 N N 0.062 118.818 118.700 0.094 0.000 2.280 2075 N HA 0.354 5.095 4.740 0.001 0.000 0.192 2075 N C 1.353 176.816 175.510 -0.079 0.000 1.109 2075 N CA -0.077 52.989 53.050 0.027 0.000 0.855 2075 N CB -0.301 38.169 38.487 -0.029 0.000 0.974 2075 N HN 0.390 nan 8.380 nan 0.000 0.482 2076 L N 0.556 121.790 121.223 0.019 0.000 2.127 2076 L HA -0.218 4.122 4.340 0.001 0.000 0.211 2076 L C 2.331 179.218 176.870 0.029 0.000 1.089 2076 L CA 1.132 55.981 54.840 0.014 0.000 0.757 2076 L CB -0.578 41.518 42.059 0.062 0.000 0.899 2076 L HN 0.477 nan 8.230 nan 0.000 0.434 2077 H N -0.152 118.953 119.070 0.058 0.000 2.489 2077 H HA -0.149 4.407 4.556 0.001 0.000 0.295 2077 H C 2.033 177.393 175.328 0.052 0.000 1.082 2077 H CA 1.059 57.141 56.048 0.057 0.000 1.295 2077 H CB -0.514 29.273 29.762 0.042 0.000 1.380 2077 H HN 0.379 nan 8.280 nan 0.000 0.548 2078 L N 0.500 121.339 121.223 -0.640 0.000 2.083 2078 L HA -0.116 4.224 4.340 0.001 0.000 0.209 2078 L C 2.957 179.788 176.870 -0.065 0.000 1.083 2078 L CA 1.199 55.823 54.840 -0.361 0.000 0.752 2078 L CB -0.341 41.533 42.059 -0.307 0.000 0.899 2078 L HN 0.186 nan 8.230 nan 0.000 0.433 2079 R N -0.325 120.177 120.500 0.003 0.000 2.189 2079 R HA -0.106 4.234 4.340 0.001 0.000 0.223 2079 R C 2.007 178.373 176.300 0.109 0.000 1.092 2079 R CA 1.606 57.779 56.100 0.121 0.000 0.989 2079 R CB -0.386 30.033 30.300 0.199 0.000 0.876 2079 R HN 0.462 nan 8.270 nan 0.000 0.457 2080 T N -2.471 112.121 114.554 0.064 0.000 3.194 2080 T HA 0.033 4.383 4.350 0.001 0.000 0.251 2080 T C 1.391 176.068 174.700 -0.039 0.000 1.132 2080 T CA 0.263 62.386 62.100 0.038 0.000 1.028 2080 T CB 0.240 69.148 68.868 0.067 0.000 0.976 2080 T HN 0.215 nan 8.240 nan 0.000 0.535 2081 Q N 0.145 119.882 119.800 -0.104 0.000 2.376 2081 Q HA 0.091 4.431 4.340 0.001 0.000 0.206 2081 Q C 0.093 175.783 176.000 -0.516 0.000 0.921 2081 Q CA 0.524 56.150 55.803 -0.294 0.000 0.911 2081 Q CB 0.378 28.901 28.738 -0.358 0.000 1.032 2081 Q HN 0.669 nan 8.270 nan 0.000 0.510 2082 H N 0.214 119.257 119.070 -0.046 0.000 2.530 2082 H HA 0.335 4.891 4.556 0.000 0.000 0.246 2082 H C -0.770 174.468 175.328 -0.150 0.000 1.346 2082 H CA -0.237 55.745 56.048 -0.110 0.000 1.424 2082 H CB 0.190 29.968 29.762 0.027 0.000 1.445 2082 H HN 0.073 nan 8.280 nan 0.000 0.511 2083 I N 2.361 122.813 120.570 -0.195 0.000 2.392 2083 I HA 0.228 4.398 4.170 0.001 0.000 0.295 2083 I C -0.571 175.343 176.117 -0.338 0.000 0.985 2083 I CA -0.697 60.517 61.300 -0.144 0.000 1.221 2083 I CB 1.025 38.968 38.000 -0.096 0.000 1.366 2083 I HN 0.223 nan 8.210 nan 0.000 0.467 2084 Y N 4.349 124.647 120.300 -0.003 0.000 2.446 2084 Y HA 0.594 5.144 4.550 0.000 0.000 0.345 2084 Y C -0.279 175.597 175.900 -0.040 0.000 0.984 2084 Y CA -0.940 57.151 58.100 -0.015 0.000 1.058 2084 Y CB 2.105 40.560 38.460 -0.009 0.000 1.220 2084 Y HN 0.122 nan 8.280 nan 0.000 0.455 2085 V N 2.717 122.687 119.914 0.094 0.000 2.483 2085 V HA 0.248 4.368 4.120 0.001 0.000 0.297 2085 V C -0.590 175.510 176.094 0.010 0.000 1.027 2085 V CA -1.225 61.085 62.300 0.016 0.000 0.855 2085 V CB 1.650 33.459 31.823 -0.023 0.000 0.995 2085 V HN 0.833 nan 8.190 nan 0.000 0.424 2086 N N 2.811 121.494 118.700 -0.028 0.000 2.439 2086 N HA 0.140 4.880 4.740 0.001 0.000 0.243 2086 N C 0.429 175.894 175.510 -0.076 0.000 1.088 2086 N CA -0.255 52.769 53.050 -0.043 0.000 0.940 2086 N CB 0.641 39.093 38.487 -0.059 0.000 1.180 2086 N HN 0.619 nan 8.380 nan 0.000 0.505 2087 S N 1.525 117.197 115.700 -0.046 0.000 2.575 2087 S HA 0.069 4.539 4.470 0.001 0.000 0.237 2087 S C -0.756 173.823 174.600 -0.035 0.000 0.975 2087 S CA -0.489 57.682 58.200 -0.048 0.000 0.960 2087 S CB 0.150 63.333 63.200 -0.029 0.000 0.822 2087 S HN 0.632 nan 8.310 nan 0.000 0.472 2088 D N 3.964 124.345 120.400 -0.031 0.000 2.451 2088 D HA 0.072 4.712 4.640 0.001 0.000 0.254 2088 D C -0.081 176.209 176.300 -0.018 0.000 1.204 2088 D CA 0.614 54.602 54.000 -0.019 0.000 0.896 2088 D CB -0.022 40.771 40.800 -0.012 0.000 1.136 2088 D HN 0.108 nan 8.370 nan 0.000 0.499 2089 D N 0.483 120.875 120.400 -0.014 0.000 2.803 2089 D HA -0.158 4.482 4.640 0.001 0.000 0.233 2089 D C 0.139 176.432 176.300 -0.013 0.000 1.182 2089 D CA 0.415 54.408 54.000 -0.012 0.000 0.726 2089 D CB -1.270 39.524 40.800 -0.009 0.000 0.987 2089 D HN 0.229 nan 8.370 nan 0.000 0.412 2090 V N -2.343 117.562 119.914 -0.016 0.000 2.644 2090 V HA 0.414 4.535 4.120 0.001 0.000 0.295 2090 V C 0.878 176.966 176.094 -0.009 0.000 1.053 2090 V CA -0.992 61.299 62.300 -0.015 0.000 0.987 2090 V CB 1.928 33.739 31.823 -0.021 0.000 1.006 2090 V HN -0.084 nan 8.190 nan 0.000 0.472 2091 K N 2.735 123.132 120.400 -0.005 0.000 2.414 2091 K HA 0.096 4.416 4.320 0.001 0.000 0.272 2091 K C 0.654 177.246 176.600 -0.013 0.000 0.993 2091 K CA 0.395 56.676 56.287 -0.009 0.000 0.964 2091 K CB 0.464 32.961 32.500 -0.006 0.000 0.925 2091 K HN 0.960 nan 8.250 nan 0.000 0.487 2092 D N -0.075 120.314 120.400 -0.019 0.000 2.325 2092 D HA -0.043 4.597 4.640 0.001 0.000 0.234 2092 D C -0.108 176.169 176.300 -0.038 0.000 1.122 2092 D CA -0.103 53.883 54.000 -0.024 0.000 0.850 2092 D CB -0.088 40.699 40.800 -0.022 0.000 0.921 2092 D HN 0.426 nan 8.370 nan 0.000 0.513 2093 T N -2.472 112.057 114.554 -0.043 0.000 2.807 2093 T HA 0.607 4.957 4.350 0.001 0.000 0.279 2093 T C 0.426 175.069 174.700 -0.095 0.000 0.993 2093 T CA -0.116 61.942 62.100 -0.070 0.000 0.970 2093 T CB 2.364 71.199 68.868 -0.055 0.000 0.950 2093 T HN 0.324 nan 8.240 nan 0.000 0.441 2094 G N 1.653 110.340 108.800 -0.188 0.000 2.331 2094 G HA2 0.100 4.060 3.960 0.001 0.000 0.479 2094 G HA3 0.100 4.060 3.960 0.001 0.000 0.479 2094 G C -1.498 173.194 174.900 -0.346 0.000 1.262 2094 G CA -1.113 43.813 45.100 -0.289 0.000 1.029 2094 G HN 0.816 nan 8.290 nan 0.000 0.487 2095 Y N -0.068 120.247 120.300 0.025 0.000 2.354 2095 Y HA 0.650 5.200 4.550 0.001 0.000 0.322 2095 Y C 1.134 176.982 175.900 -0.087 0.000 1.253 2095 Y CA -0.134 57.905 58.100 -0.103 0.000 1.272 2095 Y CB 2.015 40.308 38.460 -0.277 0.000 1.255 2095 Y HN 0.474 nan 8.280 nan 0.000 0.500 2096 T N 1.880 116.414 114.554 -0.033 0.000 2.797 2096 T HA 0.375 4.725 4.350 0.001 0.000 0.279 2096 T C -1.390 173.191 174.700 -0.197 0.000 0.991 2096 T CA -0.675 61.424 62.100 -0.001 0.000 0.979 2096 T CB 0.102 68.972 68.868 0.004 0.000 0.943 2096 T HN 0.254 nan 8.240 nan 0.000 0.444 2097 Y N 2.537 122.852 120.300 0.025 0.000 2.328 2097 Y HA 0.539 5.089 4.550 0.000 0.000 0.337 2097 Y C 0.367 176.272 175.900 0.009 0.000 1.008 2097 Y CA -1.193 56.910 58.100 0.005 0.000 1.129 2097 Y CB 0.726 39.167 38.460 -0.032 0.000 1.185 2097 Y HN 0.460 nan 8.280 nan 0.000 0.476 2098 I N 5.426 126.071 120.570 0.125 0.000 2.354 2098 I HA 0.215 4.385 4.170 0.001 0.000 0.286 2098 I C -0.980 175.229 176.117 0.153 0.000 1.007 2098 I CA -0.774 60.608 61.300 0.137 0.000 1.167 2098 I CB 1.200 39.335 38.000 0.226 0.000 1.320 2098 I HN 0.354 nan 8.210 nan 0.000 0.458 2099 L N 10.192 131.439 121.223 0.040 0.000 2.289 2099 L HA 0.608 4.948 4.340 0.001 0.000 0.285 2099 L C -2.502 174.305 176.870 -0.105 0.000 1.049 2099 L CA -1.849 52.984 54.840 -0.012 0.000 0.804 2099 L CB 0.988 43.013 42.059 -0.056 0.000 1.195 2099 L HN 0.239 nan 8.230 nan 0.000 0.428 2100 P HA 0.199 nan 4.420 nan 0.000 0.276 2100 P C -0.202 177.001 177.300 -0.163 0.000 1.230 2100 P CA -0.277 62.680 63.100 -0.239 0.000 0.776 2100 P CB 0.700 32.326 31.700 -0.123 0.000 0.888 2101 K N 2.544 122.840 120.400 -0.175 0.000 2.097 2101 K HA -0.179 4.141 4.320 0.001 0.000 0.206 2101 K C 1.773 178.341 176.600 -0.053 0.000 1.049 2101 K CA 1.541 57.767 56.287 -0.102 0.000 0.933 2101 K CB -0.305 32.132 32.500 -0.104 0.000 0.717 2101 K HN 0.586 nan 8.250 nan 0.000 0.442 2102 N N 2.080 120.740 118.700 -0.066 0.000 2.149 2102 N HA -0.204 4.536 4.740 0.001 0.000 0.188 2102 N C 1.793 177.333 175.510 0.050 0.000 1.019 2102 N CA 1.833 54.872 53.050 -0.018 0.000 0.857 2102 N CB -0.494 37.961 38.487 -0.053 0.000 0.997 2102 N HN 0.438 nan 8.380 nan 0.000 0.426 2103 I N -2.247 118.322 120.570 -0.002 0.000 2.716 2103 I HA 0.075 4.245 4.170 0.001 0.000 0.259 2103 I C 2.370 178.585 176.117 0.164 0.000 1.172 2103 I CA 0.262 61.600 61.300 0.063 0.000 1.478 2103 I CB -0.215 37.588 38.000 -0.328 0.000 1.104 2103 I HN -0.016 nan 8.210 nan 0.000 0.439 2104 L N 1.685 122.947 121.223 0.065 0.000 2.056 2104 L HA -0.102 4.238 4.340 0.001 0.000 0.207 2104 L C 2.531 179.517 176.870 0.193 0.000 1.078 2104 L CA 1.807 56.711 54.840 0.106 0.000 0.749 2104 L CB -0.504 41.566 42.059 0.019 0.000 0.901 2104 L HN 0.081 nan 8.230 nan 0.000 0.433 2105 K N -0.378 120.105 120.400 0.138 0.000 2.057 2105 K HA -0.219 4.101 4.320 0.001 0.000 0.207 2105 K C 2.174 178.882 176.600 0.180 0.000 1.049 2105 K CA 1.519 57.889 56.287 0.138 0.000 0.931 2105 K CB -0.153 32.402 32.500 0.091 0.000 0.714 2105 K HN 0.097 nan 8.250 nan 0.000 0.440 2106 K N 1.016 121.550 120.400 0.223 0.000 2.057 2106 K HA -0.142 4.179 4.320 0.001 0.000 0.206 2106 K C 1.763 178.490 176.600 0.211 0.000 1.050 2106 K CA 1.188 57.590 56.287 0.191 0.000 0.935 2106 K CB -0.495 32.141 32.500 0.227 0.000 0.715 2106 K HN 0.014 nan 8.250 nan 0.000 0.439 2107 F N 0.795 120.871 119.950 0.209 0.000 2.161 2107 F HA -0.147 4.381 4.527 0.001 0.000 0.300 2107 F C 1.632 177.500 175.800 0.113 0.000 1.089 2107 F CA 1.237 59.331 58.000 0.157 0.000 1.282 2107 F CB -0.090 39.014 39.000 0.174 0.000 1.010 2107 F HN -0.004 nan 8.300 nan 0.000 0.485 2108 I N 0.282 120.944 120.570 0.154 0.000 2.286 2108 I HA -0.215 3.955 4.170 0.001 0.000 0.245 2108 I C 2.632 178.821 176.117 0.121 0.000 1.104 2108 I CA 1.881 63.248 61.300 0.112 0.000 1.397 2108 I CB -2.045 36.063 38.000 0.179 0.000 1.072 2108 I HN 0.281 nan 8.210 nan 0.000 0.417 2109 T N -0.080 114.548 114.554 0.124 0.000 2.915 2109 T HA -0.097 4.254 4.350 0.001 0.000 0.269 2109 T C 1.624 176.398 174.700 0.123 0.000 1.071 2109 T CA 0.980 63.157 62.100 0.129 0.000 1.132 2109 T CB -0.742 68.204 68.868 0.130 0.000 0.878 2109 T HN 0.534 nan 8.240 nan 0.000 0.479 2110 I N 0.504 121.130 120.570 0.092 0.000 3.883 2110 I HA 0.320 4.490 4.170 0.001 0.000 0.326 2110 I C 1.045 177.302 176.117 0.234 0.000 1.283 2110 I CA -0.707 60.707 61.300 0.191 0.000 1.161 2110 I CB -0.270 37.835 38.000 0.174 0.000 1.012 2110 I HN 0.243 nan 8.210 nan 0.000 0.421 2111 S N 0.358 116.096 115.700 0.064 0.000 2.552 2111 S HA 0.338 4.808 4.470 0.001 0.000 0.271 2111 S C -0.251 174.310 174.600 -0.064 0.000 1.168 2111 S CA -0.542 57.674 58.200 0.025 0.000 1.026 2111 S CB 1.322 64.483 63.200 -0.065 0.000 1.120 2111 S HN 0.419 nan 8.310 nan 0.000 0.514 2112 D N -1.155 119.131 120.400 -0.190 0.000 2.857 2112 D HA 0.277 4.918 4.640 0.001 0.000 0.227 2112 D C 0.691 176.808 176.300 -0.306 0.000 1.192 2112 D CA -0.503 53.235 54.000 -0.436 0.000 0.857 2112 D CB 1.802 41.971 40.800 -1.051 0.000 1.645 2112 D HN 0.509 nan 8.370 nan 0.000 0.482 2113 L N 2.170 123.125 121.223 -0.447 0.000 2.201 2113 L HA -0.029 4.311 4.340 0.001 0.000 0.212 2113 L C 2.312 179.080 176.870 -0.170 0.000 1.105 2113 L CA 0.948 55.467 54.840 -0.535 0.000 0.775 2113 L CB -0.008 41.748 42.059 -0.505 0.000 0.913 2113 L HN 0.269 nan 8.230 nan 0.000 0.440 2114 R N -1.603 118.819 120.500 -0.130 0.000 2.167 2114 R HA 0.123 4.464 4.340 0.001 0.000 0.201 2114 R C 0.314 176.623 176.300 0.015 0.000 1.024 2114 R CA 0.310 56.392 56.100 -0.031 0.000 1.053 2114 R CB 0.294 30.572 30.300 -0.037 0.000 0.987 2114 R HN 0.084 nan 8.270 nan 0.000 0.493 2115 T N 2.184 116.702 114.554 -0.060 0.000 2.749 2115 T HA 0.213 4.564 4.350 0.001 0.000 0.287 2115 T C -0.365 174.351 174.700 0.027 0.000 0.970 2115 T CA -0.415 61.679 62.100 -0.010 0.000 0.980 2115 T CB 1.735 70.591 68.868 -0.021 0.000 0.924 2115 T HN 0.062 nan 8.240 nan 0.000 0.456 2116 Q N 2.421 122.268 119.800 0.079 0.000 2.395 2116 Q HA 0.442 4.782 4.340 0.001 0.000 0.271 2116 Q C 0.167 176.251 176.000 0.140 0.000 1.026 2116 Q CA 0.017 55.896 55.803 0.126 0.000 0.900 2116 Q CB 0.651 29.457 28.738 0.113 0.000 1.266 2116 Q HN 0.710 nan 8.270 nan 0.000 0.430 2117 I N -2.381 118.295 120.570 0.178 0.000 3.042 2117 I HA 0.941 5.112 4.170 0.001 0.000 0.310 2117 I C -1.294 174.999 176.117 0.292 0.000 1.117 2117 I CA -1.070 60.349 61.300 0.197 0.000 1.003 2117 I CB 2.376 40.468 38.000 0.154 0.000 1.228 2117 I HN 0.599 nan 8.210 nan 0.000 0.443 2118 A N 1.869 124.863 122.820 0.290 0.000 2.602 2118 A HA 0.988 5.308 4.320 0.001 0.000 0.290 2118 A C -0.758 176.959 177.584 0.223 0.000 1.114 2118 A CA -0.308 51.970 52.037 0.401 0.000 0.683 2118 A CB 1.446 20.670 19.000 0.373 0.000 1.281 2118 A HN 1.409 nan 8.150 nan 0.000 0.416 2119 G N -0.704 108.164 108.800 0.114 0.000 2.733 2119 G HA2 0.589 4.549 3.960 0.001 0.000 0.297 2119 G HA3 0.589 4.549 3.960 0.001 0.000 0.297 2119 G C -1.255 173.646 174.900 0.001 0.000 1.422 2119 G CA -0.547 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 1.110 121.212 119.950 0.255 0.000 2.399 2120 F HA 0.507 5.034 4.527 0.001 0.000 0.342 2120 F C 1.148 177.000 175.800 0.087 0.000 1.106 2120 F CA -0.357 57.794 58.000 0.251 0.000 1.196 2120 F CB 1.519 40.734 39.000 0.359 0.000 1.163 2120 F HN -0.030 nan 8.300 nan 0.000 0.547 2121 M N 3.687 123.343 119.600 0.094 0.000 2.404 2121 M HA 0.448 4.928 4.480 0.001 0.000 0.338 2121 M C -1.544 174.543 176.300 -0.356 0.000 1.150 2121 M CA -0.658 54.594 55.300 -0.079 0.000 1.016 2121 M CB 1.603 34.137 32.600 -0.109 0.000 1.672 2121 M HN 0.441 nan 8.290 nan 0.000 0.448 2122 Y N -0.010 120.213 120.300 -0.128 0.000 2.512 2122 Y HA 0.836 5.386 4.550 0.001 0.000 0.348 2122 Y C 0.351 176.126 175.900 -0.208 0.000 0.990 2122 Y CA -0.665 57.337 58.100 -0.162 0.000 1.033 2122 Y CB 2.596 40.906 38.460 -0.251 0.000 1.259 2122 Y HN 0.847 nan 8.280 nan 0.000 0.461 2123 G N 0.076 108.943 108.800 0.111 0.000 2.634 2123 G HA2 0.621 4.581 3.960 0.001 0.000 0.309 2123 G HA3 0.621 4.581 3.960 0.001 0.000 0.309 2123 G C -1.640 173.409 174.900 0.249 0.000 1.299 2123 G CA -0.274 44.907 45.100 0.135 0.000 0.798 2123 G HN 0.942 nan 8.290 nan 0.000 0.490 2124 V N -3.153 116.822 119.914 0.102 0.000 3.158 2124 V HA 0.922 5.043 4.120 0.001 0.000 0.311 2124 V C -0.388 175.666 176.094 -0.067 0.000 1.181 2124 V CA -0.905 61.411 62.300 0.028 0.000 1.054 2124 V CB 1.525 33.358 31.823 0.015 0.000 1.085 2124 V HN 0.859 nan 8.190 nan 0.000 0.446 2125 S N 2.314 117.967 115.700 -0.078 0.000 2.438 2125 S HA 0.619 5.089 4.470 0.001 0.000 0.316 2125 S C -2.638 171.917 174.600 -0.074 0.000 1.084 2125 S CA -0.786 57.360 58.200 -0.091 0.000 1.107 2125 S CB 0.876 64.026 63.200 -0.083 0.000 0.981 2125 S HN 0.815 nan 8.310 nan 0.000 0.466 2126 P HA 0.141 nan 4.420 nan 0.000 0.264 2126 P C -1.923 175.353 177.300 -0.040 0.000 1.193 2126 P CA -0.961 62.102 63.100 -0.061 0.000 0.763 2126 P CB 0.092 31.763 31.700 -0.048 0.000 0.810 2127 P HA -0.177 nan 4.420 nan 0.000 0.218 2127 P C 0.361 177.651 177.300 -0.016 0.000 1.146 2127 P CA 1.543 64.627 63.100 -0.026 0.000 0.820 2127 P CB 0.116 31.800 31.700 -0.026 0.000 0.778 2128 D N -2.821 117.571 120.400 -0.013 0.000 2.395 2128 D HA 0.081 4.722 4.640 0.001 0.000 0.213 2128 D C 0.084 176.382 176.300 -0.003 0.000 1.110 2128 D CA 0.352 54.348 54.000 -0.007 0.000 0.835 2128 D CB -0.162 40.635 40.800 -0.004 0.000 0.965 2128 D HN 0.074 nan 8.370 nan 0.000 0.505 2129 N N 0.439 119.137 118.700 -0.004 0.000 2.621 2129 N HA 0.179 4.919 4.740 0.001 0.000 0.271 2129 N C -2.374 173.143 175.510 0.011 0.000 1.181 2129 N CA -1.458 51.594 53.050 0.003 0.000 0.805 2129 N CB 2.014 40.502 38.487 0.002 0.000 1.351 2129 N HN -0.298 nan 8.380 nan 0.000 0.539 2130 P HA -0.043 nan 4.420 nan 0.000 0.225 2130 P C 0.539 177.921 177.300 0.136 0.000 1.148 2130 P CA 1.020 64.155 63.100 0.058 0.000 0.779 2130 P CB 0.440 32.168 31.700 0.046 0.000 0.780 2131 Q N -1.027 118.826 119.800 0.089 0.000 2.280 2131 Q HA 0.162 4.502 4.340 0.001 0.000 0.201 2131 Q C 0.037 176.119 176.000 0.137 0.000 0.890 2131 Q CA 0.086 55.961 55.803 0.120 0.000 0.947 2131 Q CB 0.454 29.179 28.738 -0.022 0.000 1.081 2131 Q HN 0.163 nan 8.270 nan 0.000 0.502 2132 V N 1.736 121.681 119.914 0.053 0.000 2.555 2132 V HA 0.371 4.491 4.120 0.001 0.000 0.302 2132 V C -0.198 175.806 176.094 -0.150 0.000 1.038 2132 V CA -0.698 61.572 62.300 -0.051 0.000 0.887 2132 V CB 2.098 33.904 31.823 -0.029 0.000 0.991 2132 V HN -0.102 nan 8.190 nan 0.000 0.434 2133 K N 4.209 124.431 120.400 -0.298 0.000 2.450 2133 K HA 0.413 4.733 4.320 0.001 0.000 0.257 2133 K C -0.416 176.080 176.600 -0.174 0.000 0.953 2133 K CA -0.390 55.699 56.287 -0.331 0.000 0.844 2133 K CB 2.047 34.181 32.500 -0.611 0.000 1.103 2133 K HN 0.915 nan 8.250 nan 0.000 0.429 2134 E N 3.691 123.833 120.200 -0.096 0.000 2.134 2134 E HA 0.371 4.721 4.350 0.001 0.000 0.278 2134 E C -0.322 176.280 176.600 0.003 0.000 0.959 2134 E CA -0.648 55.746 56.400 -0.010 0.000 0.783 2134 E CB 1.076 30.673 29.700 -0.173 0.000 1.095 2134 E HN 0.373 nan 8.360 nan 0.000 0.399 2135 I N 3.715 124.338 120.570 0.089 0.000 2.452 2135 I HA 0.054 4.225 4.170 0.001 0.000 0.287 2135 I C 1.015 177.159 176.117 0.045 0.000 1.079 2135 I CA -0.278 61.045 61.300 0.039 0.000 1.387 2135 I CB 0.397 38.411 38.000 0.023 0.000 1.404 2135 I HN 0.478 nan 8.210 nan 0.000 0.522 2136 R N 3.811 124.280 120.500 -0.052 0.000 2.469 2136 R HA 0.283 4.624 4.340 0.001 0.000 0.250 2136 R C -0.468 175.729 176.300 -0.171 0.000 0.909 2136 R CA 0.090 56.159 56.100 -0.052 0.000 1.050 2136 R CB 0.399 30.706 30.300 0.011 0.000 1.256 2136 R HN 0.609 nan 8.270 nan 0.000 0.550 2137 C N 1.077 120.208 119.300 -0.281 0.000 2.782 2137 C HA 0.668 5.128 4.460 0.001 0.000 0.328 2137 C C -1.100 173.788 174.990 -0.169 0.000 1.145 2137 C CA -0.706 58.139 59.018 -0.290 0.000 1.358 2137 C CB 0.741 28.182 27.740 -0.499 0.000 1.841 2137 C HN 0.289 nan 8.230 nan 0.000 0.477 2138 I N 5.479 125.898 120.570 -0.252 0.000 2.465 2138 I HA 0.508 4.678 4.170 0.001 0.000 0.291 2138 I C -0.613 175.539 176.117 0.057 0.000 1.014 2138 I CA -0.580 60.629 61.300 -0.152 0.000 1.093 2138 I CB 2.032 39.762 38.000 -0.450 0.000 1.267 2138 I HN 0.356 nan 8.210 nan 0.000 0.431 2139 V N 7.227 127.289 119.914 0.247 0.000 2.384 2139 V HA 0.384 4.505 4.120 0.001 0.000 0.287 2139 V C -0.003 176.257 176.094 0.276 0.000 1.020 2139 V CA -0.583 61.899 62.300 0.304 0.000 0.850 2139 V CB 1.640 33.715 31.823 0.421 0.000 0.987 2139 V HN 0.465 nan 8.190 nan 0.000 0.436 2140 L N 6.320 127.660 121.223 0.195 0.000 2.260 2140 L HA 0.566 4.906 4.340 0.001 0.000 0.289 2140 L C 0.093 177.038 176.870 0.125 0.000 1.057 2140 L CA -0.513 54.364 54.840 0.062 0.000 0.811 2140 L CB 1.349 43.281 42.059 -0.212 0.000 1.184 2140 L HN 0.607 nan 8.230 nan 0.000 0.429 2141 V N 1.846 121.814 119.914 0.090 0.000 2.966 2141 V HA 0.609 4.729 4.120 0.001 0.000 0.317 2141 V C -2.482 173.607 176.094 -0.008 0.000 1.070 2141 V CA -2.886 59.361 62.300 -0.089 0.000 1.008 2141 V CB 1.152 32.971 31.823 -0.007 0.000 1.070 2141 V HN 0.481 nan 8.190 nan 0.000 0.457 2142 P HA 0.201 nan 4.420 nan 0.000 0.261 2142 P C -0.748 176.736 177.300 0.307 0.000 1.183 2142 P CA 0.450 63.601 63.100 0.084 0.000 0.761 2142 P CB 0.104 31.642 31.700 -0.271 0.000 0.785 2143 Q N 1.389 121.339 119.800 0.250 0.000 2.630 2143 Q HA 0.770 5.111 4.340 0.001 0.000 0.295 2143 Q C -1.481 174.263 176.000 -0.426 0.000 0.944 2143 Q CA -0.927 54.816 55.803 -0.100 0.000 0.766 2143 Q CB 1.893 30.666 28.738 0.057 0.000 1.471 2143 Q HN 0.379 nan 8.270 nan 0.000 0.416 2144 T N -2.624 111.508 114.554 -0.703 0.000 2.843 2144 T HA 0.896 5.246 4.350 0.001 0.000 0.302 2144 T C -0.251 174.215 174.700 -0.389 0.000 1.232 2144 T CA -0.096 61.670 62.100 -0.557 0.000 1.009 2144 T CB 1.803 70.226 68.868 -0.741 0.000 1.254 2144 T HN 1.115 nan 8.240 nan 0.000 0.504 2145 G N 0.014 108.670 108.800 -0.240 0.000 2.663 2145 G HA2 0.750 4.710 3.960 0.001 0.000 0.299 2145 G HA3 0.750 4.710 3.960 0.001 0.000 0.299 2145 G C -0.856 173.989 174.900 -0.092 0.000 1.372 2145 G CA -0.201 44.811 45.100 -0.147 0.000 0.781 2145 G HN 1.587 nan 8.290 nan 0.000 0.491 2146 S N -2.179 113.492 115.700 -0.048 0.000 2.840 2146 S HA 0.496 4.966 4.470 0.001 0.000 0.307 2146 S C 1.019 175.653 174.600 0.058 0.000 1.180 2146 S CA 0.282 58.501 58.200 0.031 0.000 0.846 2146 S CB 1.116 64.334 63.200 0.031 0.000 1.233 2146 S HN 1.206 nan 8.310 nan 0.000 0.548 2147 H N -0.031 119.035 119.070 -0.007 0.000 2.495 2147 H HA 0.183 4.739 4.556 0.001 0.000 0.287 2147 H C 1.175 176.519 175.328 0.026 0.000 1.033 2147 H CA 1.373 57.431 56.048 0.016 0.000 1.307 2147 H CB -0.322 29.448 29.762 0.013 0.000 1.401 2147 H HN 0.674 nan 8.280 nan 0.000 0.555 2148 Q N 0.353 119.778 119.800 -0.625 0.000 2.378 2148 Q HA 0.129 4.469 4.340 0.001 0.000 0.216 2148 Q C 0.363 176.239 176.000 -0.207 0.000 0.892 2148 Q CA 0.134 55.675 55.803 -0.436 0.000 0.931 2148 Q CB 0.835 29.237 28.738 -0.561 0.000 1.086 2148 Q HN 0.712 nan 8.270 nan 0.000 0.528 2149 Q N -1.841 117.858 119.800 -0.168 0.000 2.738 2149 Q HA 0.526 4.866 4.340 0.001 0.000 0.301 2149 Q C -1.478 174.454 176.000 -0.113 0.000 0.901 2149 Q CA -0.789 54.934 55.803 -0.133 0.000 0.756 2149 Q CB 1.341 30.010 28.738 -0.114 0.000 1.463 2149 Q HN -0.095 nan 8.270 nan 0.000 0.432 2150 V N 1.460 121.308 119.914 -0.110 0.000 2.769 2150 V HA 0.503 4.623 4.120 0.001 0.000 0.312 2150 V C -1.064 174.943 176.094 -0.144 0.000 1.061 2150 V CA -0.918 61.320 62.300 -0.104 0.000 0.931 2150 V CB 2.034 33.840 31.823 -0.028 0.000 1.010 2150 V HN 0.728 nan 8.190 nan 0.000 0.433 2151 N N 4.494 123.063 118.700 -0.218 0.000 2.476 2151 N HA 0.592 5.332 4.740 0.001 0.000 0.257 2151 N C -1.126 174.365 175.510 -0.033 0.000 0.970 2151 N CA -0.257 52.663 53.050 -0.216 0.000 0.938 2151 N CB 1.998 40.153 38.487 -0.554 0.000 1.144 2151 N HN 0.486 nan 8.380 nan 0.000 0.500 2152 L N 2.239 123.572 121.223 0.184 0.000 2.334 2152 L HA 0.589 4.929 4.340 0.001 0.000 0.273 2152 L C -2.172 174.931 176.870 0.388 0.000 1.013 2152 L CA -2.067 52.956 54.840 0.305 0.000 0.816 2152 L CB 1.530 43.636 42.059 0.078 0.000 1.278 2152 L HN 0.140 nan 8.230 nan 0.000 0.431 2153 P HA 0.031 nan 4.420 nan 0.000 0.269 2153 P C 0.716 178.078 177.300 0.103 0.000 1.215 2153 P CA -0.259 62.893 63.100 0.085 0.000 0.780 2153 P CB 0.603 32.396 31.700 0.155 0.000 0.898 2154 T N -1.506 113.045 114.554 -0.004 0.000 2.915 2154 T HA -0.158 4.192 4.350 0.001 0.000 0.269 2154 T C 0.830 175.511 174.700 -0.033 0.000 1.071 2154 T CA 0.661 62.741 62.100 -0.033 0.000 1.132 2154 T CB -0.433 68.393 68.868 -0.070 0.000 0.878 2154 T HN 0.443 nan 8.240 nan 0.000 0.479 2155 Q N 1.155 120.954 119.800 -0.000 0.000 2.293 2155 Q HA 0.260 4.600 4.340 0.001 0.000 0.263 2155 Q C -0.836 175.174 176.000 0.018 0.000 1.002 2155 Q CA -0.588 55.190 55.803 -0.042 0.000 0.910 2155 Q CB 0.405 29.078 28.738 -0.108 0.000 1.185 2155 Q HN 0.282 nan 8.270 nan 0.000 0.401 2156 L N 6.937 128.119 121.223 -0.068 0.000 2.464 2156 L HA 0.315 4.655 4.340 0.001 0.000 0.264 2156 L C -2.047 174.816 176.870 -0.011 0.000 1.199 2156 L CA -1.472 53.323 54.840 -0.074 0.000 0.818 2156 L CB 0.258 42.213 42.059 -0.173 0.000 1.102 2156 L HN 0.637 nan 8.230 nan 0.000 0.473 2157 P HA 0.111 nan 4.420 nan 0.000 0.269 2157 P C -1.359 175.974 177.300 0.055 0.000 1.215 2157 P CA -0.092 63.109 63.100 0.168 0.000 0.780 2157 P CB 0.453 32.390 31.700 0.396 0.000 0.898 2158 D N 0.992 121.398 120.400 0.010 0.000 2.970 2158 D HA 0.346 4.987 4.640 0.001 0.000 0.230 2158 D C -1.666 174.693 176.300 0.099 0.000 1.276 2158 D CA -0.230 53.785 54.000 0.025 0.000 0.910 2158 D CB 1.286 42.062 40.800 -0.039 0.000 1.590 2158 D HN 0.455 nan 8.370 nan 0.000 0.551 2159 H N 0.785 119.843 119.070 -0.019 0.000 3.068 2159 H HA 0.106 4.663 4.556 0.000 0.000 0.342 2159 H C 0.739 176.064 175.328 -0.006 0.000 1.284 2159 H CA -0.402 55.642 56.048 -0.007 0.000 1.181 2159 H CB 1.541 31.307 29.762 0.007 0.000 1.898 2159 H HN 0.389 nan 8.280 nan 0.000 0.540 2160 E N 2.984 123.026 120.200 -0.264 0.000 2.153 2160 E HA -0.142 4.209 4.350 0.001 0.000 0.194 2160 E C 0.805 177.446 176.600 0.068 0.000 0.988 2160 E CA 1.513 57.855 56.400 -0.096 0.000 0.811 2160 E CB 0.108 29.709 29.700 -0.165 0.000 0.746 2160 E HN 0.571 nan 8.360 nan 0.000 0.466 2161 L N 0.512 121.918 121.223 0.305 0.000 2.201 2161 L HA -0.083 4.257 4.340 0.001 0.000 0.212 2161 L C 2.438 179.462 176.870 0.257 0.000 1.105 2161 L CA 0.689 55.690 54.840 0.269 0.000 0.775 2161 L CB -0.206 42.038 42.059 0.308 0.000 0.913 2161 L HN 0.208 nan 8.230 nan 0.000 0.440 2162 L N -1.119 120.220 121.223 0.192 0.000 2.307 2162 L HA -0.021 4.319 4.340 0.001 0.000 0.211 2162 L C 2.527 179.480 176.870 0.138 0.000 1.099 2162 L CA 0.441 55.332 54.840 0.086 0.000 0.816 2162 L CB -0.318 41.599 42.059 -0.237 0.000 0.952 2162 L HN 0.132 nan 8.230 nan 0.000 0.455 2163 R N 0.245 120.799 120.500 0.090 0.000 2.193 2163 R HA -0.127 4.213 4.340 0.001 0.000 0.229 2163 R C 0.737 177.060 176.300 0.039 0.000 1.110 2163 R CA 0.980 57.121 56.100 0.069 0.000 0.988 2163 R CB -0.204 30.113 30.300 0.027 0.000 0.871 2163 R HN 0.345 nan 8.270 nan 0.000 0.458 2164 D N -0.772 119.610 120.400 -0.029 0.000 2.349 2164 D HA 0.070 4.711 4.640 0.001 0.000 0.214 2164 D C -0.060 176.102 176.300 -0.230 0.000 1.063 2164 D CA 0.395 54.307 54.000 -0.148 0.000 0.847 2164 D CB 0.203 40.859 40.800 -0.240 0.000 0.933 2164 D HN 0.012 nan 8.370 nan 0.000 0.513 2165 F N 0.995 120.970 119.950 0.042 0.000 2.410 2165 F HA 0.293 4.820 4.527 0.000 0.000 0.324 2165 F C 0.999 176.860 175.800 0.103 0.000 1.093 2165 F CA -0.890 57.156 58.000 0.078 0.000 1.028 2165 F CB 1.173 40.258 39.000 0.143 0.000 1.309 2165 F HN -0.394 nan 8.300 nan 0.000 0.499 2166 E N 1.615 121.998 120.200 0.304 0.000 2.175 2166 E HA 0.287 4.638 4.350 0.001 0.000 0.278 2166 E C -2.517 174.101 176.600 0.030 0.000 0.969 2166 E CA -2.089 54.376 56.400 0.109 0.000 0.796 2166 E CB 1.141 30.841 29.700 0.000 0.000 1.104 2166 E HN 0.096 nan 8.360 nan 0.000 0.395 2167 P HA 0.055 nan 4.420 nan 0.000 0.276 2167 P C -0.242 176.722 177.300 -0.560 0.000 1.243 2167 P CA 0.191 62.977 63.100 -0.524 0.000 0.768 2167 P CB 0.530 31.904 31.700 -0.544 0.000 0.856 2168 L N 2.233 123.124 121.223 -0.554 0.000 2.808 2168 L HA 0.400 4.740 4.340 0.001 0.000 0.246 2168 L C 1.227 177.862 176.870 -0.392 0.000 1.153 2168 L CA 0.074 54.709 54.840 -0.342 0.000 0.956 2168 L CB -0.228 41.764 42.059 -0.112 0.000 1.270 2168 L HN 0.687 nan 8.230 nan 0.000 0.528 2169 G N 0.188 108.573 108.800 -0.692 0.000 2.408 2169 G HA2 -0.153 3.808 3.960 0.001 0.000 0.204 2169 G HA3 -0.153 3.808 3.960 0.001 0.000 0.204 2169 G C -1.813 173.255 174.900 0.280 0.000 1.186 2169 G CA -0.202 44.671 45.100 -0.378 0.000 1.139 2169 G HN 0.124 nan 8.290 nan 0.000 0.563 2170 W N -1.146 120.249 121.300 0.159 0.000 3.042 2170 W HA 0.820 5.480 4.660 0.000 0.000 0.342 2170 W C -0.803 175.739 176.519 0.037 0.000 1.240 2170 W CA -1.370 56.078 57.345 0.172 0.000 1.166 2170 W CB 0.968 30.620 29.460 0.320 0.000 1.469 2170 W HN 1.084 nan 8.180 nan 0.000 0.579 2171 M N 2.670 122.262 119.600 -0.014 0.000 2.550 2171 M HA 0.574 5.054 4.480 0.001 0.000 0.292 2171 M C -1.826 174.480 176.300 0.011 0.000 1.221 2171 M CA -0.509 54.642 55.300 -0.248 0.000 0.873 2171 M CB 2.844 35.200 32.600 -0.407 0.000 1.727 2171 M HN 0.689 nan 8.290 nan 0.000 0.459 2172 H N -0.398 118.648 119.070 -0.039 0.000 3.064 2172 H HA 0.605 5.161 4.556 0.000 0.000 0.352 2172 H C -1.340 174.090 175.328 0.171 0.000 1.260 2172 H CA -0.618 55.564 56.048 0.222 0.000 1.160 2172 H CB 0.760 30.645 29.762 0.205 0.000 1.879 2172 H HN 0.708 nan 8.280 nan 0.000 0.544 2173 T N -0.014 114.721 114.554 0.300 0.000 2.816 2173 T HA 0.413 4.764 4.350 0.001 0.000 0.282 2173 T C -0.042 174.763 174.700 0.175 0.000 0.993 2173 T CA -0.777 61.356 62.100 0.055 0.000 0.994 2173 T CB 1.460 70.347 68.868 0.032 0.000 1.025 2173 T HN 0.824 nan 8.240 nan 0.000 0.529 2174 Q N 0.623 120.453 119.800 0.050 0.000 2.327 2174 Q HA 0.279 4.619 4.340 0.001 0.000 0.265 2174 Q C -2.571 173.543 176.000 0.190 0.000 0.993 2174 Q CA -1.820 54.069 55.803 0.143 0.000 0.885 2174 Q CB 2.220 31.002 28.738 0.073 0.000 1.379 2174 Q HN 0.333 nan 8.270 nan 0.000 0.408 2175 P HA -0.156 nan 4.420 nan 0.000 0.216 2175 P C -0.487 176.928 177.300 0.192 0.000 1.157 2175 P CA 1.477 64.716 63.100 0.232 0.000 0.880 2175 P CB 0.276 32.074 31.700 0.164 0.000 0.791 2176 N N -1.673 117.102 118.700 0.125 0.000 2.321 2176 N HA 0.159 4.900 4.740 0.001 0.000 0.290 2176 N C -0.763 174.776 175.510 0.049 0.000 1.212 2176 N CA -0.664 52.437 53.050 0.085 0.000 0.767 2176 N CB 1.503 40.030 38.487 0.066 0.000 1.494 2176 N HN -0.050 nan 8.380 nan 0.000 0.479 2177 E N 0.860 121.077 120.200 0.028 0.000 2.373 2177 E HA 0.296 4.646 4.350 0.001 0.000 0.267 2177 E C -0.905 175.704 176.600 0.014 0.000 1.032 2177 E CA -0.157 56.247 56.400 0.007 0.000 0.889 2177 E CB 0.628 30.322 29.700 -0.010 0.000 0.984 2177 E HN 0.326 nan 8.360 nan 0.000 0.425 2178 L N 5.651 126.882 121.223 0.013 0.000 2.362 2178 L HA 0.376 4.716 4.340 0.001 0.000 0.271 2178 L C -1.361 175.524 176.870 0.024 0.000 1.002 2178 L CA -1.814 53.035 54.840 0.015 0.000 0.818 2178 L CB 1.790 43.850 42.059 0.001 0.000 1.298 2178 L HN 0.655 nan 8.230 nan 0.000 0.420 2179 P HA -0.110 nan 4.420 nan 0.000 0.223 2179 P C -0.417 176.923 177.300 0.067 0.000 1.151 2179 P CA 0.990 64.117 63.100 0.044 0.000 0.787 2179 P CB 0.413 32.136 31.700 0.037 0.000 0.788 2180 Q N -1.140 118.684 119.800 0.040 0.000 2.456 2180 Q HA 0.501 4.841 4.340 0.001 0.000 0.283 2180 Q C -0.930 174.941 176.000 -0.216 0.000 1.084 2180 Q CA -1.363 54.450 55.803 0.015 0.000 0.801 2180 Q CB 1.172 29.993 28.738 0.138 0.000 1.434 2180 Q HN -0.156 nan 8.270 nan 0.000 0.419 2181 L N 2.183 122.974 121.223 -0.721 0.000 2.490 2181 L HA 0.178 4.518 4.340 0.001 0.000 0.274 2181 L C -0.066 176.602 176.870 -0.336 0.000 1.201 2181 L CA 0.712 55.013 54.840 -0.898 0.000 0.869 2181 L CB 1.112 42.147 42.059 -1.706 0.000 1.123 2181 L HN 0.844 nan 8.230 nan 0.000 0.484 2182 S N 4.610 120.193 115.700 -0.195 0.000 2.572 2182 S HA 0.297 4.768 4.470 0.001 0.000 0.279 2182 S C -1.788 172.742 174.600 -0.117 0.000 1.341 2182 S CA -0.625 57.523 58.200 -0.087 0.000 1.043 2182 S CB 0.658 63.828 63.200 -0.050 0.000 0.887 2182 S HN 0.675 nan 8.310 nan 0.000 0.516 2183 P HA -0.065 nan 4.420 nan 0.000 0.218 2183 P C 1.267 178.537 177.300 -0.049 0.000 1.149 2183 P CA 1.030 63.811 63.100 -0.532 0.000 0.817 2183 P CB 0.044 31.389 31.700 -0.592 0.000 0.785 2184 Q N -0.501 119.277 119.800 -0.038 0.000 2.079 2184 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 2184 Q C 1.821 177.888 176.000 0.111 0.000 0.974 2184 Q CA 1.606 57.419 55.803 0.016 0.000 0.840 2184 Q CB -1.013 27.710 28.738 -0.024 0.000 0.898 2184 Q HN 0.239 nan 8.270 nan 0.000 0.430 2185 D N -0.595 119.887 120.400 0.138 0.000 2.104 2185 D HA -0.131 4.509 4.640 0.001 0.000 0.194 2185 D C 1.843 178.367 176.300 0.373 0.000 0.994 2185 D CA 1.014 55.192 54.000 0.298 0.000 0.830 2185 D CB -0.256 40.631 40.800 0.144 0.000 0.959 2185 D HN 0.033 nan 8.370 nan 0.000 0.452 2186 V N 0.709 120.799 119.914 0.293 0.000 2.287 2186 V HA -0.270 3.851 4.120 0.001 0.000 0.248 2186 V C 2.415 178.750 176.094 0.402 0.000 1.053 2186 V CA 2.115 64.664 62.300 0.415 0.000 1.027 2186 V CB -0.820 31.342 31.823 0.565 0.000 0.646 2186 V HN 0.270 nan 8.190 nan 0.000 0.447 2187 T N -0.764 113.958 114.554 0.281 0.000 2.708 2187 T HA -0.191 4.159 4.350 0.001 0.000 0.266 2187 T C 1.955 176.720 174.700 0.108 0.000 1.037 2187 T CA 2.033 64.204 62.100 0.118 0.000 1.146 2187 T CB -0.430 68.433 68.868 -0.008 0.000 0.865 2187 T HN 0.534 nan 8.240 nan 0.000 0.435 2188 T N 0.543 115.178 114.554 0.134 0.000 2.746 2188 T HA -0.143 4.207 4.350 0.001 0.000 0.267 2188 T C 1.835 176.580 174.700 0.076 0.000 1.039 2188 T CA 1.569 63.686 62.100 0.028 0.000 1.142 2188 T CB -0.390 68.450 68.868 -0.046 0.000 0.866 2188 T HN 0.495 nan 8.240 nan 0.000 0.444 2189 H N 1.023 120.262 119.070 0.281 0.000 2.357 2189 H HA 0.179 4.735 4.556 0.000 0.000 0.301 2189 H C 2.235 177.740 175.328 0.294 0.000 1.082 2189 H CA 1.370 57.664 56.048 0.410 0.000 1.342 2189 H CB -0.417 29.708 29.762 0.605 0.000 1.389 2189 H HN 0.318 nan 8.280 nan 0.000 0.511 2190 A N 1.135 124.163 122.820 0.347 0.000 1.933 2190 A HA -0.177 4.143 4.320 0.001 0.000 0.218 2190 A C 2.294 179.981 177.584 0.171 0.000 1.175 2190 A CA 1.732 53.980 52.037 0.352 0.000 0.628 2190 A CB -0.471 18.677 19.000 0.246 0.000 0.814 2190 A HN 0.338 nan 8.150 nan 0.000 0.444 2191 K N 0.384 120.798 120.400 0.023 0.000 2.026 2191 K HA -0.065 4.255 4.320 0.001 0.000 0.208 2191 K C 1.879 178.375 176.600 -0.174 0.000 1.048 2191 K CA 1.699 57.941 56.287 -0.075 0.000 0.929 2191 K CB -0.703 31.733 32.500 -0.107 0.000 0.713 2191 K HN 0.491 nan 8.250 nan 0.000 0.439 2192 L N 0.976 122.012 121.223 -0.312 0.000 2.079 2192 L HA -0.195 4.145 4.340 0.001 0.000 0.210 2192 L C 2.619 179.117 176.870 -0.620 0.000 1.081 2192 L CA 0.929 55.369 54.840 -0.668 0.000 0.752 2192 L CB -0.343 41.084 42.059 -1.053 0.000 0.896 2192 L HN 0.143 nan 8.230 nan 0.000 0.433 2193 L N -1.204 119.865 121.223 -0.256 0.000 1.988 2193 L HA -0.206 4.134 4.340 0.001 0.000 0.207 2193 L C 2.740 179.620 176.870 0.016 0.000 1.071 2193 L CA 1.814 56.619 54.840 -0.059 0.000 0.744 2193 L CB -0.757 41.285 42.059 -0.028 0.000 0.893 2193 L HN 0.221 nan 8.230 nan 0.000 0.433 2194 T N -0.881 113.769 114.554 0.160 0.000 2.759 2194 T HA -0.204 4.146 4.350 0.001 0.000 0.269 2194 T C 1.373 176.077 174.700 0.006 0.000 1.042 2194 T CA 1.988 64.178 62.100 0.150 0.000 1.140 2194 T CB -0.178 68.753 68.868 0.105 0.000 0.864 2194 T HN 0.286 nan 8.240 nan 0.000 0.455 2195 D N 1.035 121.383 120.400 -0.086 0.000 2.213 2195 D HA 0.063 4.703 4.640 0.001 0.000 0.205 2195 D C 0.469 176.685 176.300 -0.139 0.000 0.961 2195 D CA 0.619 54.547 54.000 -0.120 0.000 0.853 2195 D CB -0.079 40.621 40.800 -0.166 0.000 0.967 2195 D HN 0.410 nan 8.370 nan 0.000 0.496 2196 N N 1.200 119.779 118.700 -0.202 0.000 2.558 2196 N HA 0.089 4.829 4.740 0.001 0.000 0.242 2196 N C 0.765 176.267 175.510 -0.015 0.000 0.979 2196 N CA -0.255 52.692 53.050 -0.172 0.000 0.931 2196 N CB 2.297 40.527 38.487 -0.428 0.000 1.122 2196 N HN -0.058 nan 8.380 nan 0.000 0.508 2197 I N 2.933 123.512 120.570 0.015 0.000 2.423 2197 I HA -0.257 3.914 4.170 0.001 0.000 0.254 2197 I C 2.162 178.338 176.117 0.098 0.000 1.151 2197 I CA 1.573 62.903 61.300 0.051 0.000 1.421 2197 I CB -0.197 37.822 38.000 0.032 0.000 1.079 2197 I HN 0.518 nan 8.210 nan 0.000 0.431 2198 S N -1.494 114.289 115.700 0.140 0.000 2.515 2198 S HA -0.135 4.335 4.470 0.001 0.000 0.231 2198 S C 0.461 175.207 174.600 0.244 0.000 0.987 2198 S CA -0.146 58.160 58.200 0.177 0.000 0.936 2198 S CB -0.759 62.558 63.200 0.195 0.000 0.766 2198 S HN 0.405 nan 8.310 nan 0.000 0.528 2199 W N 3.139 124.409 121.300 -0.050 0.000 2.387 2199 W HA 0.510 5.170 4.660 0.000 0.000 0.310 2199 W C -0.169 176.322 176.519 -0.047 0.000 1.181 2199 W CA -1.522 55.788 57.345 -0.058 0.000 1.333 2199 W CB 0.188 29.591 29.460 -0.095 0.000 1.286 2199 W HN 0.076 nan 8.180 nan 0.000 0.455 2200 D N 2.077 122.523 120.400 0.078 0.000 2.316 2200 D HA 0.155 4.795 4.640 0.001 0.000 0.245 2200 D C 1.502 177.843 176.300 0.068 0.000 1.171 2200 D CA 0.088 54.120 54.000 0.053 0.000 0.856 2200 D CB 1.427 42.240 40.800 0.023 0.000 1.090 2200 D HN 0.584 nan 8.370 nan 0.000 0.476 2201 G N 3.556 112.387 108.800 0.050 0.000 2.501 2201 G HA2 -0.220 3.740 3.960 0.001 0.000 0.220 2201 G HA3 -0.220 3.740 3.960 0.001 0.000 0.220 2201 G C 1.102 176.074 174.900 0.121 0.000 1.114 2201 G CA 0.345 45.484 45.100 0.065 0.000 0.757 2201 G HN 0.458 nan 8.290 nan 0.000 0.559 2202 E N 0.076 120.350 120.200 0.123 0.000 2.435 2202 E HA 0.018 4.368 4.350 0.001 0.000 0.195 2202 E C 2.152 178.926 176.600 0.289 0.000 1.029 2202 E CA 0.906 57.421 56.400 0.191 0.000 0.865 2202 E CB 0.269 30.081 29.700 0.185 0.000 0.833 2202 E HN 0.826 nan 8.360 nan 0.000 0.510 2203 K N -0.366 120.139 120.400 0.175 0.000 2.511 2203 K HA 0.065 4.385 4.320 0.001 0.000 0.206 2203 K C 0.684 177.352 176.600 0.113 0.000 1.333 2203 K CA 0.149 56.514 56.287 0.130 0.000 0.957 2203 K CB 0.088 32.511 32.500 -0.128 0.000 1.172 2203 K HN -0.048 nan 8.250 nan 0.000 0.547 2204 T N 1.072 115.649 114.554 0.038 0.000 2.901 2204 T HA 0.440 4.790 4.350 0.001 0.000 0.301 2204 T C 0.386 175.136 174.700 0.083 0.000 1.012 2204 T CA -0.316 61.764 62.100 -0.033 0.000 1.135 2204 T CB 1.243 70.054 68.868 -0.095 0.000 0.936 2204 T HN 0.268 nan 8.240 nan 0.000 0.539 2205 V N 0.001 119.870 119.914 -0.073 0.000 3.156 2205 V HA 0.803 4.923 4.120 0.001 0.000 0.310 2205 V C -0.855 175.081 176.094 -0.264 0.000 1.234 2205 V CA -1.694 60.465 62.300 -0.235 0.000 1.065 2205 V CB 2.036 33.525 31.823 -0.556 0.000 1.088 2205 V HN 0.957 nan 8.190 nan 0.000 0.451 2206 M N 1.739 121.095 119.600 -0.407 0.000 2.321 2206 M HA 0.643 5.123 4.480 0.001 0.000 0.315 2206 M C -1.206 174.842 176.300 -0.421 0.000 1.052 2206 M CA -0.211 54.740 55.300 -0.581 0.000 0.936 2206 M CB 2.119 34.339 32.600 -0.633 0.000 1.639 2206 M HN 0.545 nan 8.290 nan 0.000 0.433 2207 I N 2.648 122.941 120.570 -0.462 0.000 2.389 2207 I HA 0.359 4.529 4.170 0.001 0.000 0.288 2207 I C 0.017 175.874 176.117 -0.433 0.000 0.999 2207 I CA -0.664 60.420 61.300 -0.360 0.000 1.129 2207 I CB 1.999 39.813 38.000 -0.309 0.000 1.288 2207 I HN 0.659 nan 8.210 nan 0.000 0.444 2208 T N 2.013 116.349 114.554 -0.363 0.000 2.799 2208 T HA 0.387 4.737 4.350 0.001 0.000 0.286 2208 T C -0.360 174.151 174.700 -0.314 0.000 0.973 2208 T CA -0.646 61.164 62.100 -0.482 0.000 1.035 2208 T CB 0.836 69.517 68.868 -0.311 0.000 0.932 2208 T HN 0.559 nan 8.240 nan 0.000 0.469 2209 C N 3.986 123.092 119.300 -0.323 0.000 2.242 2209 C HA 0.534 4.995 4.460 0.001 0.000 0.317 2209 C C 0.717 175.484 174.990 -0.372 0.000 1.087 2209 C CA -0.882 57.975 59.018 -0.269 0.000 1.535 2209 C CB -1.271 26.359 27.740 -0.184 0.000 1.893 2209 C HN 0.956 nan 8.230 nan 0.000 0.426 2210 S N 2.198 117.741 115.700 -0.262 0.000 2.489 2210 S HA 0.427 4.897 4.470 0.001 0.000 0.277 2210 S C -0.328 174.159 174.600 -0.189 0.000 1.230 2210 S CA -0.233 57.851 58.200 -0.192 0.000 1.053 2210 S CB 0.245 63.400 63.200 -0.074 0.000 0.955 2210 S HN 0.566 nan 8.310 nan 0.000 0.488 2211 F N 2.936 122.894 119.950 0.014 0.000 2.472 2211 F HA 0.263 4.791 4.527 0.001 0.000 0.364 2211 F C 1.492 177.296 175.800 0.006 0.000 1.090 2211 F CA -0.244 57.764 58.000 0.014 0.000 1.188 2211 F CB 0.619 39.622 39.000 0.004 0.000 1.105 2211 F HN 0.472 nan 8.300 nan 0.000 0.536 2212 T N 1.775 116.440 114.554 0.186 0.000 2.930 2212 T HA 0.472 4.822 4.350 0.001 0.000 0.290 2212 T C -2.900 171.850 174.700 0.084 0.000 1.052 2212 T CA -2.726 59.426 62.100 0.086 0.000 1.017 2212 T CB 1.710 70.582 68.868 0.006 0.000 1.137 2212 T HN 0.183 nan 8.240 nan 0.000 0.511 2213 P HA 0.106 nan 4.420 nan 0.000 0.257 2213 P C 1.100 178.415 177.300 0.024 0.000 1.162 2213 P CA 1.070 64.179 63.100 0.015 0.000 0.762 2213 P CB -0.276 31.416 31.700 -0.015 0.000 0.753 2214 G N 2.421 111.241 108.800 0.033 0.000 2.233 2214 G HA2 -0.237 3.723 3.960 0.001 0.000 0.270 2214 G HA3 -0.237 3.723 3.960 0.001 0.000 0.270 2214 G C 0.203 175.177 174.900 0.125 0.000 1.011 2214 G CA 0.649 45.776 45.100 0.044 0.000 0.762 2214 G HN 0.994 nan 8.290 nan 0.000 0.511 2215 S N -3.099 112.706 115.700 0.175 0.000 2.755 2215 S HA 0.773 5.243 4.470 0.001 0.000 0.286 2215 S C -1.027 173.723 174.600 0.251 0.000 1.207 2215 S CA -0.127 58.228 58.200 0.257 0.000 0.892 2215 S CB 2.537 65.962 63.200 0.375 0.000 1.240 2215 S HN 1.700 nan 8.310 nan 0.000 0.525 2216 V N 0.686 120.733 119.914 0.221 0.000 2.760 2216 V HA 0.805 4.925 4.120 0.001 0.000 0.309 2216 V C -1.461 174.705 176.094 0.120 0.000 1.077 2216 V CA -0.171 62.182 62.300 0.089 0.000 0.910 2216 V CB 2.036 33.850 31.823 -0.016 0.000 1.008 2216 V HN 1.084 nan 8.190 nan 0.000 0.424 2217 S N 7.276 122.995 115.700 0.032 0.000 2.478 2217 S HA 0.709 5.179 4.470 0.001 0.000 0.312 2217 S C -0.742 173.837 174.600 -0.035 0.000 1.094 2217 S CA -0.519 57.712 58.200 0.050 0.000 1.081 2217 S CB 1.211 64.419 63.200 0.013 0.000 1.007 2217 S HN 0.656 nan 8.310 nan 0.000 0.475 2218 L N 2.720 123.925 121.223 -0.030 0.000 2.325 2218 L HA 0.742 5.082 4.340 0.001 0.000 0.278 2218 L C -0.133 176.669 176.870 -0.113 0.000 1.023 2218 L CA -0.538 54.248 54.840 -0.090 0.000 0.811 2218 L CB 1.763 43.768 42.059 -0.090 0.000 1.249 2218 L HN 0.522 nan 8.230 nan 0.000 0.431 2219 T N 0.926 115.378 114.554 -0.170 0.000 2.956 2219 T HA 0.659 5.010 4.350 0.001 0.000 0.312 2219 T C -0.895 173.575 174.700 -0.382 0.000 1.151 2219 T CA -0.611 61.317 62.100 -0.287 0.000 1.024 2219 T CB 2.151 70.841 68.868 -0.298 0.000 1.140 2219 T HN 0.691 nan 8.240 nan 0.000 0.473 2220 A N 2.266 124.781 122.820 -0.508 0.000 2.331 2220 A HA 0.880 5.201 4.320 0.001 0.000 0.320 2220 A C -1.695 175.547 177.584 -0.569 0.000 1.138 2220 A CA -0.643 51.130 52.037 -0.441 0.000 0.790 2220 A CB 0.712 19.508 19.000 -0.340 0.000 1.206 2220 A HN 0.752 nan 8.150 nan 0.000 0.470 2221 Y N 0.502 120.660 120.300 -0.237 0.000 2.576 2221 Y HA 0.684 5.234 4.550 0.000 0.000 0.346 2221 Y C 0.170 175.963 175.900 -0.178 0.000 1.018 2221 Y CA -0.798 57.211 58.100 -0.151 0.000 1.050 2221 Y CB 2.202 40.581 38.460 -0.134 0.000 1.280 2221 Y HN 0.721 nan 8.280 nan 0.000 0.474 2222 K N 1.687 122.164 120.400 0.129 0.000 2.375 2222 K HA 0.623 4.944 4.320 0.001 0.000 0.249 2222 K C -1.711 174.996 176.600 0.179 0.000 0.942 2222 K CA -0.581 55.757 56.287 0.085 0.000 0.806 2222 K CB 1.596 34.159 32.500 0.104 0.000 1.227 2222 K HN 0.755 nan 8.250 nan 0.000 0.430 2223 L N 2.704 124.048 121.223 0.202 0.000 2.395 2223 L HA 0.276 4.616 4.340 0.001 0.000 0.269 2223 L C 0.580 177.598 176.870 0.247 0.000 1.133 2223 L CA -0.502 54.513 54.840 0.291 0.000 0.812 2223 L CB 1.561 43.862 42.059 0.403 0.000 1.125 2223 L HN 0.878 nan 8.230 nan 0.000 0.452 2224 T N -1.609 113.092 114.554 0.245 0.000 2.902 2224 T HA 0.299 4.649 4.350 0.001 0.000 0.280 2224 T C -1.668 173.166 174.700 0.224 0.000 0.992 2224 T CA -1.771 60.442 62.100 0.187 0.000 1.015 2224 T CB 1.401 70.351 68.868 0.138 0.000 1.044 2224 T HN 0.433 nan 8.240 nan 0.000 0.520 2225 P HA -0.200 nan 4.420 nan 0.000 0.216 2225 P C 1.736 179.183 177.300 0.245 0.000 1.150 2225 P CA 1.671 64.901 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 -0.632 115.193 115.700 0.209 0.000 2.406 2226 S HA -0.006 4.465 4.470 0.001 0.000 0.228 2226 S C 2.440 177.147 174.600 0.178 0.000 1.020 2226 S CA 1.101 59.425 58.200 0.207 0.000 0.965 2226 S CB -1.852 61.489 63.200 0.234 0.000 0.798 2226 S HN 0.224 nan 8.310 nan 0.000 0.488 2227 G N 0.226 109.172 108.800 0.243 0.000 2.422 2227 G HA2 -0.174 3.786 3.960 0.001 0.000 0.218 2227 G HA3 -0.174 3.786 3.960 0.001 0.000 0.218 2227 G C 1.281 176.363 174.900 0.304 0.000 1.140 2227 G CA 0.837 46.059 45.100 0.202 0.000 0.775 2227 G HN 0.550 nan 8.290 nan 0.000 0.545 2228 Y N 1.668 122.082 120.300 0.190 0.000 2.163 2228 Y HA -0.062 4.488 4.550 0.000 0.000 0.288 2228 Y C 2.693 178.667 175.900 0.124 0.000 1.136 2228 Y CA 1.616 59.823 58.100 0.179 0.000 1.147 2228 Y CB -0.118 38.440 38.460 0.162 0.000 0.987 2228 Y HN 0.161 nan 8.280 nan 0.000 0.509 2229 E N -0.647 119.556 120.200 0.004 0.000 2.051 2229 E HA -0.276 4.074 4.350 0.001 0.000 0.192 2229 E C 2.034 178.587 176.600 -0.078 0.000 0.991 2229 E CA 1.566 57.899 56.400 -0.113 0.000 0.799 2229 E CB -1.219 28.489 29.700 0.014 0.000 0.748 2229 E HN 0.725 nan 8.360 nan 0.000 0.449 2230 W N 1.640 122.828 121.300 -0.188 0.000 2.355 2230 W HA -0.111 4.550 4.660 0.000 0.000 0.309 2230 W C 2.354 178.806 176.519 -0.111 0.000 1.206 2230 W CA 2.482 59.713 57.345 -0.191 0.000 1.284 2230 W CB -0.717 28.467 29.460 -0.460 0.000 1.145 2230 W HN 0.110 nan 8.180 nan 0.000 0.502 2231 G N 0.321 109.168 108.800 0.078 0.000 2.422 2231 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 2231 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 2231 G C 1.493 176.257 174.900 -0.226 0.000 1.146 2231 G CA 1.131 46.200 45.100 -0.051 0.000 0.769 2231 G HN 0.292 nan 8.290 nan 0.000 0.547 2232 K N 0.245 120.500 120.400 -0.243 0.000 2.209 2232 K HA 0.076 4.396 4.320 0.001 0.000 0.204 2232 K C 2.502 178.942 176.600 -0.266 0.000 1.048 2232 K CA 0.977 57.100 56.287 -0.273 0.000 0.940 2232 K CB -0.046 32.215 32.500 -0.398 0.000 0.729 2232 K HN 0.323 nan 8.250 nan 0.000 0.451 2233 A N 0.614 123.235 122.820 -0.331 0.000 2.197 2233 A HA 0.032 4.353 4.320 0.001 0.000 0.210 2233 A C 0.488 177.829 177.584 -0.405 0.000 1.180 2233 A CA -0.317 51.530 52.037 -0.316 0.000 0.846 2233 A CB -0.104 18.739 19.000 -0.262 0.000 0.884 2233 A HN 0.222 nan 8.150 nan 0.000 0.487 2234 N N 1.069 119.387 118.700 -0.637 0.000 2.357 2234 N HA 0.062 4.802 4.740 0.001 0.000 0.257 2234 N C 0.868 176.169 175.510 -0.349 0.000 1.250 2234 N CA 1.473 54.114 53.050 -0.682 0.000 0.862 2234 N CB 0.642 38.512 38.487 -1.028 0.000 1.066 2234 N HN 0.227 nan 8.380 nan 0.000 0.468 2235 T N -1.637 112.771 114.554 -0.242 0.000 3.004 2235 T HA 0.075 4.426 4.350 0.001 0.000 0.266 2235 T C -0.379 174.265 174.700 -0.093 0.000 0.986 2235 T CA -0.500 61.514 62.100 -0.143 0.000 0.902 2235 T CB -0.119 68.685 68.868 -0.107 0.000 1.118 2235 T HN 0.613 nan 8.240 nan 0.000 0.522 2236 D N 1.689 122.040 120.400 -0.081 0.000 2.440 2236 D HA 0.200 4.840 4.640 0.001 0.000 0.239 2236 D C -0.846 175.436 176.300 -0.030 0.000 1.084 2236 D CA -0.627 53.352 54.000 -0.035 0.000 0.843 2236 D CB 1.382 42.181 40.800 -0.001 0.000 1.097 2236 D HN 0.113 nan 8.370 nan 0.000 0.531 2237 K N 2.332 122.713 120.400 -0.031 0.000 2.273 2237 K HA 0.569 4.889 4.320 0.001 0.000 0.287 2237 K C 0.227 176.817 176.600 -0.017 0.000 1.089 2237 K CA -0.515 55.753 56.287 -0.032 0.000 0.909 2237 K CB 1.502 33.979 32.500 -0.038 0.000 1.123 2237 K HN 0.675 nan 8.250 nan 0.000 0.473 2238 G N 1.434 110.227 108.800 -0.013 0.000 2.604 2238 G HA2 0.037 3.997 3.960 0.001 0.000 0.242 2238 G HA3 0.037 3.997 3.960 0.001 0.000 0.242 2238 G C -0.507 174.388 174.900 -0.007 0.000 1.208 2238 G CA -0.486 44.614 45.100 0.000 0.000 0.912 2238 G HN 0.447 nan 8.290 nan 0.000 0.502 2239 N N 0.785 119.492 118.700 0.012 0.000 2.197 2239 N HA 0.183 4.923 4.740 0.001 0.000 0.228 2239 N C -0.302 175.228 175.510 0.033 0.000 1.212 2239 N CA -0.045 53.010 53.050 0.007 0.000 0.883 2239 N CB 0.714 39.214 38.487 0.022 0.000 1.107 2239 N HN 0.388 nan 8.380 nan 0.000 0.519 2240 N N 0.942 119.675 118.700 0.055 0.000 2.595 2240 N HA 0.136 4.876 4.740 0.001 0.000 0.291 2240 N C -2.654 172.941 175.510 0.141 0.000 1.706 2240 N CA -0.463 52.645 53.050 0.098 0.000 0.867 2240 N CB 1.494 40.032 38.487 0.085 0.000 1.414 2240 N HN 0.118 nan 8.380 nan 0.000 0.492 2241 P HA -0.064 nan 4.420 nan 0.000 0.267 2241 P C 0.145 177.662 177.300 0.361 0.000 1.195 2241 P CA 0.271 63.539 63.100 0.281 0.000 0.773 2241 P CB 0.939 32.897 31.700 0.431 0.000 0.837 2242 K N 0.258 120.851 120.400 0.321 0.000 2.355 2242 K HA 0.337 4.658 4.320 0.001 0.000 0.270 2242 K C 1.054 177.950 176.600 0.493 0.000 1.003 2242 K CA -0.000 56.468 56.287 0.303 0.000 0.957 2242 K CB -0.470 32.155 32.500 0.208 0.000 0.939 2242 K HN 0.709 nan 8.250 nan 0.000 0.482 2243 G N 0.985 109.980 108.800 0.324 0.000 2.189 2243 G HA2 -0.344 3.616 3.960 0.001 0.000 0.267 2243 G HA3 -0.344 3.616 3.960 0.001 0.000 0.267 2243 G C -0.440 174.478 174.900 0.029 0.000 0.975 2243 G CA 0.576 45.851 45.100 0.291 0.000 0.644 2243 G HN 0.753 nan 8.290 nan 0.000 0.537 2244 Y N 1.130 121.288 120.300 -0.236 0.000 2.496 2244 Y HA 0.617 5.167 4.550 0.001 0.000 0.334 2244 Y C 0.591 176.234 175.900 -0.428 0.000 1.080 2244 Y CA -0.301 57.411 58.100 -0.646 0.000 1.355 2244 Y CB 0.222 38.399 38.460 -0.472 0.000 1.193 2244 Y HN 0.235 nan 8.280 nan 0.000 0.523 2245 M N 8.358 127.274 119.600 -1.140 0.000 2.644 2245 M HA 0.359 4.840 4.480 0.001 0.000 0.304 2245 M C -1.704 173.939 176.300 -1.094 0.000 1.215 2245 M CA -1.843 52.844 55.300 -1.022 0.000 0.871 2245 M CB 2.326 34.355 32.600 -0.952 0.000 1.740 2245 M HN 0.312 nan 8.290 nan 0.000 0.464 2246 P HA -0.065 nan 4.420 nan 0.000 0.237 2246 P C 0.854 177.564 177.300 -0.985 0.000 1.178 2246 P CA 1.114 63.721 63.100 -0.821 0.000 0.766 2246 P CB 0.031 31.478 31.700 -0.422 0.000 0.876 2247 T N -1.238 112.873 114.554 -0.738 0.000 3.169 2247 T HA 0.017 4.367 4.350 0.001 0.000 0.250 2247 T C 1.104 175.590 174.700 -0.358 0.000 1.111 2247 T CA 0.260 62.059 62.100 -0.501 0.000 1.010 2247 T CB -0.790 67.860 68.868 -0.363 0.000 0.984 2247 T HN 0.088 nan 8.240 nan 0.000 0.537 2248 H N 0.226 119.042 119.070 -0.424 0.000 2.553 2248 H HA 0.258 4.814 4.556 0.000 0.000 0.265 2248 H C -0.087 175.265 175.328 0.039 0.000 0.964 2248 H CA 0.237 56.202 56.048 -0.138 0.000 1.156 2248 H CB 0.062 29.758 29.762 -0.109 0.000 1.411 2248 H HN 0.639 nan 8.280 nan 0.000 0.558 2249 Y N -1.550 118.803 120.300 0.088 0.000 2.644 2249 Y HA 0.631 5.182 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 -1.669 56.493 58.100 0.103 0.000 1.060 2249 Y CB 1.640 40.136 38.460 0.061 0.000 1.294 2249 Y HN -0.107 nan 8.280 nan 0.000 0.472 2250 E N 1.512 121.928 120.200 0.360 0.000 2.321 2250 E HA 0.305 4.656 4.350 0.001 0.000 0.278 2250 E C -1.752 175.018 176.600 0.283 0.000 0.902 2250 E CA -1.002 55.542 56.400 0.240 0.000 0.758 2250 E CB 2.174 31.943 29.700 0.115 0.000 1.213 2250 E HN 0.712 nan 8.360 nan 0.000 0.426 2251 K N 2.342 122.852 120.400 0.183 0.000 2.295 2251 K HA 0.308 4.628 4.320 0.001 0.000 0.270 2251 K C -0.328 176.242 176.600 -0.050 0.000 1.011 2251 K CA -0.332 55.926 56.287 -0.047 0.000 0.953 2251 K CB 0.959 33.398 32.500 -0.101 0.000 0.956 2251 K HN 0.389 nan 8.250 nan 0.000 0.477 2252 V N 0.279 120.121 119.914 -0.119 0.000 3.001 2252 V HA 0.379 4.499 4.120 0.001 0.000 0.314 2252 V C -0.914 175.167 176.094 -0.023 0.000 1.099 2252 V CA -1.200 61.086 62.300 -0.022 0.000 0.989 2252 V CB 1.677 33.514 31.823 0.025 0.000 1.040 2252 V HN 0.731 nan 8.190 nan 0.000 0.434 2253 Q N 3.071 122.907 119.800 0.060 0.000 2.296 2253 Q HA 0.621 4.962 4.340 0.001 0.000 0.262 2253 Q C -0.489 175.575 176.000 0.106 0.000 0.981 2253 Q CA 0.214 56.047 55.803 0.051 0.000 0.905 2253 Q CB 0.903 29.670 28.738 0.049 0.000 1.186 2253 Q HN 0.970 nan 8.270 nan 0.000 0.399 2254 M N 2.963 122.586 119.600 0.038 0.000 2.550 2254 M HA 0.655 5.135 4.480 0.001 0.000 0.292 2254 M C -1.758 174.550 176.300 0.013 0.000 1.221 2254 M CA -0.873 54.460 55.300 0.054 0.000 0.873 2254 M CB 1.745 34.342 32.600 -0.005 0.000 1.727 2254 M HN 0.433 nan 8.290 nan 0.000 0.459 2255 L N 2.635 123.868 121.223 0.017 0.000 2.381 2255 L HA 0.672 5.012 4.340 0.001 0.000 0.268 2255 L C -1.484 175.361 176.870 -0.041 0.000 0.997 2255 L CA -1.027 53.804 54.840 -0.015 0.000 0.818 2255 L CB 2.367 44.421 42.059 -0.009 0.000 1.310 2255 L HN 0.734 nan 8.230 nan 0.000 0.416 2256 L N 2.257 123.439 121.223 -0.068 0.000 2.277 2256 L HA 0.568 4.908 4.340 0.001 0.000 0.284 2256 L C -0.284 176.508 176.870 -0.130 0.000 1.028 2256 L CA 0.425 55.207 54.840 -0.096 0.000 0.835 2256 L CB 1.307 43.315 42.059 -0.085 0.000 1.215 2256 L HN 0.589 nan 8.230 nan 0.000 0.425 2257 S N 2.446 118.026 115.700 -0.200 0.000 2.536 2257 S HA 0.510 4.980 4.470 0.001 0.000 0.298 2257 S C -0.096 174.297 174.600 -0.345 0.000 1.083 2257 S CA -0.478 57.565 58.200 -0.262 0.000 0.995 2257 S CB 1.232 64.248 63.200 -0.308 0.000 1.058 2257 S HN 0.741 nan 8.310 nan 0.000 0.488 2258 D N 2.755 122.996 120.400 -0.265 0.000 2.501 2258 D HA 0.101 4.741 4.640 0.001 0.000 0.226 2258 D C 1.065 177.225 176.300 -0.233 0.000 1.198 2258 D CA -0.352 53.508 54.000 -0.234 0.000 0.830 2258 D CB -0.051 40.668 40.800 -0.135 0.000 1.014 2258 D HN 0.535 nan 8.370 nan 0.000 0.496 2259 R N -0.111 120.190 120.500 -0.331 0.000 2.115 2259 R HA 0.020 4.360 4.340 0.001 0.000 0.230 2259 R C -0.064 176.205 176.300 -0.052 0.000 1.111 2259 R CA 0.964 56.960 56.100 -0.173 0.000 0.976 2259 R CB 0.073 30.314 30.300 -0.098 0.000 0.870 2259 R HN 0.240 nan 8.270 nan 0.000 0.445 2260 F N -2.369 117.575 119.950 -0.010 0.000 2.715 2260 F HA 0.513 5.041 4.527 0.001 0.000 0.318 2260 F C -1.339 174.441 175.800 -0.033 0.000 1.141 2260 F CA -1.667 56.331 58.000 -0.003 0.000 0.950 2260 F CB 0.851 39.860 39.000 0.015 0.000 1.374 2260 F HN -0.370 nan 8.300 nan 0.000 0.477 2261 L N 1.073 122.455 121.223 0.265 0.000 2.334 2261 L HA 0.905 5.245 4.340 0.001 0.000 0.270 2261 L C 0.339 177.205 176.870 -0.008 0.000 1.018 2261 L CA -0.914 53.938 54.840 0.021 0.000 0.811 2261 L CB 1.684 43.670 42.059 -0.120 0.000 1.271 2261 L HN 1.020 nan 8.230 nan 0.000 0.443 2262 G N -0.276 108.370 108.800 -0.256 0.000 2.644 2262 G HA2 0.689 4.649 3.960 0.001 0.000 0.307 2262 G HA3 0.689 4.649 3.960 0.001 0.000 0.307 2262 G C -1.870 172.626 174.900 -0.673 0.000 1.250 2262 G CA -0.296 44.645 45.100 -0.265 0.000 0.996 2262 G HN 0.351 nan 8.290 nan 0.000 0.489 2263 Y N -1.674 118.537 120.300 -0.149 0.000 2.605 2263 Y HA 0.665 5.215 4.550 0.000 0.000 0.343 2263 Y C -0.681 175.087 175.900 -0.220 0.000 1.036 2263 Y CA -0.762 57.288 58.100 -0.084 0.000 1.065 2263 Y CB 2.294 40.757 38.460 0.004 0.000 1.288 2263 Y HN 0.423 nan 8.280 nan 0.000 0.481 2264 F N 1.362 121.405 119.950 0.155 0.000 2.507 2264 F HA 0.699 5.227 4.527 0.001 0.000 0.327 2264 F C -0.225 175.620 175.800 0.076 0.000 1.068 2264 F CA -0.750 57.301 58.000 0.086 0.000 0.965 2264 F CB 1.552 40.593 39.000 0.070 0.000 1.192 2264 F HN 0.092 nan 8.300 nan 0.000 0.476 2265 M N 3.462 123.223 119.600 0.269 0.000 2.327 2265 M HA 0.606 5.086 4.480 0.001 0.000 0.298 2265 M C -1.194 175.226 176.300 0.200 0.000 1.065 2265 M CA -0.892 54.502 55.300 0.156 0.000 0.916 2265 M CB 2.350 34.977 32.600 0.045 0.000 1.630 2265 M HN 0.446 nan 8.290 nan 0.000 0.442 2266 V N 0.648 120.672 119.914 0.182 0.000 3.155 2266 V HA 0.785 4.905 4.120 0.001 0.000 0.313 2266 V C -2.976 173.253 176.094 0.225 0.000 1.162 2266 V CA -2.620 59.807 62.300 0.211 0.000 1.048 2266 V CB 1.630 33.592 31.823 0.232 0.000 1.092 2266 V HN 0.572 nan 8.190 nan 0.000 0.447 2267 P HA 0.136 nan 4.420 nan 0.000 0.266 2267 P C 1.013 178.450 177.300 0.229 0.000 1.195 2267 P CA 0.693 63.948 63.100 0.258 0.000 0.768 2267 P CB 0.759 32.590 31.700 0.219 0.000 0.838 2268 S N 2.066 117.908 115.700 0.236 0.000 2.440 2268 S HA -0.231 4.239 4.470 0.001 0.000 0.238 2268 S C 1.136 175.824 174.600 0.147 0.000 1.010 2268 S CA 1.504 59.811 58.200 0.178 0.000 0.972 2268 S CB -1.269 62.036 63.200 0.174 0.000 0.774 2268 S HN 0.696 nan 8.310 nan 0.000 0.501 2269 N N 0.290 119.086 118.700 0.160 0.000 2.370 2269 N HA 0.292 5.032 4.740 0.001 0.000 0.198 2269 N C 1.120 176.688 175.510 0.096 0.000 1.156 2269 N CA 0.182 53.306 53.050 0.123 0.000 0.839 2269 N CB -0.206 38.364 38.487 0.137 0.000 0.989 2269 N HN 0.482 nan 8.380 nan 0.000 0.468 2270 G N 0.109 108.975 108.800 0.110 0.000 2.168 2270 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 2270 G HA3 -0.257 3.704 3.960 0.001 0.000 0.257 2270 G C -0.296 174.638 174.900 0.057 0.000 0.997 2270 G CA 0.432 45.577 45.100 0.075 0.000 0.708 2270 G HN 0.296 nan 8.290 nan 0.000 0.520 2271 V N 1.457 121.442 119.914 0.118 0.000 2.419 2271 V HA 0.496 4.616 4.120 0.001 0.000 0.287 2271 V C 0.955 177.183 176.094 0.223 0.000 1.017 2271 V CA -0.321 62.023 62.300 0.073 0.000 0.844 2271 V CB 0.865 32.626 31.823 -0.104 0.000 1.011 2271 V HN 0.518 nan 8.190 nan 0.000 0.429 2272 W N 3.066 124.476 121.300 0.184 0.000 2.735 2272 W HA 0.259 4.919 4.660 0.001 0.000 0.264 2272 W C 0.400 176.973 176.519 0.090 0.000 1.233 2272 W CA -0.018 57.417 57.345 0.151 0.000 1.408 2272 W CB -0.043 29.471 29.460 0.090 0.000 1.038 2272 W HN 0.607 nan 8.180 nan 0.000 0.603 2273 N N 1.326 119.397 118.700 -1.048 0.000 2.415 2273 N HA 0.039 4.779 4.740 0.001 0.000 0.246 2273 N C -1.104 174.016 175.510 -0.652 0.000 1.078 2273 N CA -0.272 52.041 53.050 -1.227 0.000 0.942 2273 N CB 0.000 36.956 38.487 -2.553 0.000 1.140 2273 N HN -0.041 nan 8.380 nan 0.000 0.501 2274 Y N 1.827 121.896 120.300 -0.385 0.000 2.607 2274 Y HA 0.271 4.822 4.550 0.001 0.000 0.266 2274 Y C 1.035 176.741 175.900 -0.323 0.000 1.178 2274 Y CA -0.348 57.615 58.100 -0.228 0.000 1.226 2274 Y CB -0.084 38.348 38.460 -0.047 0.000 1.144 2274 Y HN 0.556 nan 8.280 nan 0.000 0.528 2275 N N -0.335 118.113 118.700 -0.420 0.000 2.519 2275 N HA -0.115 4.625 4.740 0.001 0.000 0.186 2275 N C 0.250 175.327 175.510 -0.722 0.000 1.062 2275 N CA 1.191 53.884 53.050 -0.595 0.000 0.910 2275 N CB -0.159 37.875 38.487 -0.754 0.000 0.958 2275 N HN 0.242 nan 8.380 nan 0.000 0.445 2276 F N -0.744 119.122 119.950 -0.141 0.000 2.698 2276 F HA 0.333 4.860 4.527 0.001 0.000 0.304 2276 F C 0.314 176.027 175.800 -0.144 0.000 1.108 2276 F CA -0.301 57.637 58.000 -0.104 0.000 1.263 2276 F CB 0.642 39.605 39.000 -0.062 0.000 1.013 2276 F HN -0.116 nan 8.300 nan 0.000 0.532 2277 Q N -0.399 119.403 119.800 0.003 0.000 2.147 2277 Q HA 0.192 4.533 4.340 0.001 0.000 0.287 2277 Q C 1.702 177.792 176.000 0.150 0.000 0.863 2277 Q CA -0.153 55.669 55.803 0.032 0.000 1.073 2277 Q CB 0.914 29.628 28.738 -0.040 0.000 1.298 2277 Q HN 0.388 nan 8.270 nan 0.000 0.411 2278 G N 1.669 110.518 108.800 0.082 0.000 2.517 2278 G HA2 -0.326 3.634 3.960 0.001 0.000 0.222 2278 G HA3 -0.326 3.634 3.960 0.001 0.000 0.222 2278 G C 1.478 176.482 174.900 0.173 0.000 1.109 2278 G CA 1.071 46.240 45.100 0.114 0.000 0.746 2278 G HN 0.393 nan 8.290 nan 0.000 0.576 2279 Q N 0.488 120.362 119.800 0.124 0.000 2.364 2279 Q HA -0.006 4.334 4.340 0.001 0.000 0.207 2279 Q C 1.907 177.988 176.000 0.134 0.000 0.970 2279 Q CA 0.740 56.607 55.803 0.107 0.000 0.888 2279 Q CB -0.266 28.510 28.738 0.063 0.000 0.951 2279 Q HN 0.475 nan 8.270 nan 0.000 0.469 2280 R N -1.235 119.391 120.500 0.211 0.000 2.334 2280 R HA 0.182 4.522 4.340 0.001 0.000 0.216 2280 R C -0.417 175.989 176.300 0.176 0.000 0.905 2280 R CA -0.208 56.030 56.100 0.230 0.000 1.064 2280 R CB 0.247 30.753 30.300 0.345 0.000 1.046 2280 R HN 0.187 nan 8.270 nan 0.000 0.508 2281 W N 1.339 122.620 121.300 -0.032 0.000 2.606 2281 W HA 0.354 5.014 4.660 0.000 0.000 0.332 2281 W C -0.579 175.873 176.519 -0.112 0.000 1.052 2281 W CA -0.153 57.071 57.345 -0.202 0.000 1.223 2281 W CB 1.479 30.803 29.460 -0.226 0.000 1.383 2281 W HN -0.130 nan 8.180 nan 0.000 0.524 2282 S N 3.640 118.751 115.700 -0.982 0.000 2.543 2282 S HA 0.397 4.868 4.470 0.001 0.000 0.274 2282 S C -2.621 171.182 174.600 -1.328 0.000 1.149 2282 S CA -1.224 56.485 58.200 -0.820 0.000 0.866 2282 S CB 2.120 65.110 63.200 -0.351 0.000 1.111 2282 S HN 0.265 nan 8.310 nan 0.000 0.457 2283 P HA 0.006 nan 4.420 nan 0.000 0.218 2283 P C 1.260 178.345 177.300 -0.359 0.000 1.148 2283 P CA 1.842 64.625 63.100 -0.528 0.000 0.822 2283 P CB -0.046 31.552 31.700 -0.171 0.000 0.784 2284 A N -0.735 121.900 122.820 -0.308 0.000 2.218 2284 A HA 0.096 4.416 4.320 0.001 0.000 0.209 2284 A C 1.173 178.643 177.584 -0.190 0.000 1.168 2284 A CA -0.136 51.782 52.037 -0.198 0.000 0.804 2284 A CB -1.266 17.647 19.000 -0.145 0.000 0.834 2284 A HN 0.222 nan 8.150 nan 0.000 0.482 2285 M N -0.120 119.310 119.600 -0.283 0.000 2.250 2285 M HA 0.221 4.701 4.480 0.001 0.000 0.337 2285 M C -0.678 175.603 176.300 -0.032 0.000 1.161 2285 M CA 0.476 55.661 55.300 -0.192 0.000 1.088 2285 M CB 0.240 32.640 32.600 -0.333 0.000 1.639 2285 M HN -0.131 nan 8.290 nan 0.000 0.447 2286 K N 3.983 124.388 120.400 0.007 0.000 2.156 2286 K HA 0.767 5.087 4.320 0.001 0.000 0.250 2286 K C -0.913 175.765 176.600 0.130 0.000 0.955 2286 K CA -0.298 55.986 56.287 -0.005 0.000 0.855 2286 K CB 1.877 34.342 32.500 -0.059 0.000 1.101 2286 K HN 0.841 nan 8.250 nan 0.000 0.434 2287 F N -1.793 118.165 119.950 0.013 0.000 2.741 2287 F HA 0.491 5.018 4.527 0.001 0.000 0.311 2287 F C -1.218 174.630 175.800 0.080 0.000 1.149 2287 F CA -1.107 56.925 58.000 0.054 0.000 0.930 2287 F CB 1.256 40.303 39.000 0.077 0.000 1.312 2287 F HN 0.215 nan 8.300 nan 0.000 0.450 2288 D N 1.000 121.551 120.400 0.251 0.000 2.414 2288 D HA 0.686 5.326 4.640 0.001 0.000 0.241 2288 D C -0.832 175.694 176.300 0.377 0.000 1.008 2288 D CA -0.242 53.875 54.000 0.195 0.000 1.001 2288 D CB 2.565 43.456 40.800 0.152 0.000 1.277 2288 D HN 0.695 nan 8.370 nan 0.000 0.538 2289 V N -2.271 117.824 119.914 0.302 0.000 3.102 2289 V HA 0.875 4.995 4.120 0.001 0.000 0.312 2289 V C -0.403 175.741 176.094 0.083 0.000 1.135 2289 V CA -0.864 61.582 62.300 0.244 0.000 1.022 2289 V CB 1.396 33.367 31.823 0.246 0.000 1.056 2289 V HN 0.938 nan 8.190 nan 0.000 0.436 2290 C N 0.894 120.211 119.300 0.028 0.000 3.170 2290 C HA 0.737 5.198 4.460 0.001 0.000 0.319 2290 C C -0.447 174.537 174.990 -0.010 0.000 1.260 2290 C CA -0.988 58.004 59.018 -0.043 0.000 1.374 2290 C CB 0.476 28.257 27.740 0.068 0.000 1.739 2290 C HN 1.184 nan 8.230 nan 0.000 0.479 2291 L N 2.743 123.950 121.223 -0.027 0.000 2.490 2291 L HA 0.493 4.833 4.340 0.001 0.000 0.274 2291 L C 0.674 177.601 176.870 0.094 0.000 1.201 2291 L CA 1.430 56.296 54.840 0.044 0.000 0.869 2291 L CB 0.920 42.998 42.059 0.032 0.000 1.123 2291 L HN 1.058 nan 8.230 nan 0.000 0.484 2292 S N 2.299 118.086 115.700 0.145 0.000 2.683 2292 S HA 0.098 4.568 4.470 0.001 0.000 0.278 2292 S C -1.270 173.421 174.600 0.152 0.000 1.059 2292 S CA -0.932 57.349 58.200 0.135 0.000 0.847 2292 S CB 1.054 64.320 63.200 0.110 0.000 1.078 2292 S HN 0.750 nan 8.310 nan 0.000 0.456 2293 N N 2.161 120.923 118.700 0.103 0.000 2.422 2293 N HA 0.441 5.182 4.740 0.001 0.000 0.264 2293 N C -2.536 172.962 175.510 -0.020 0.000 1.063 2293 N CA -1.495 51.583 53.050 0.046 0.000 0.959 2293 N CB 0.653 39.175 38.487 0.057 0.000 1.087 2293 N HN 0.279 nan 8.380 nan 0.000 0.483 2294 P HA 0.025 nan 4.420 nan 0.000 0.266 2294 P C -0.945 176.399 177.300 0.074 0.000 1.195 2294 P CA 0.225 63.261 63.100 -0.107 0.000 0.768 2294 P CB 0.598 32.005 31.700 -0.489 0.000 0.838 2295 K N 2.186 122.748 120.400 0.271 0.000 2.144 2295 K HA 0.209 4.529 4.320 0.001 0.000 0.270 2295 K C 0.308 177.193 176.600 0.475 0.000 1.005 2295 K CA -0.567 55.846 56.287 0.210 0.000 0.932 2295 K CB 0.503 32.866 32.500 -0.229 0.000 1.021 2295 K HN 0.410 nan 8.250 nan 0.000 0.462 2296 E N 0.821 121.254 120.200 0.388 0.000 2.428 2296 E HA -0.109 4.241 4.350 0.001 0.000 0.257 2296 E C 0.521 177.408 176.600 0.477 0.000 1.197 2296 E CA 0.049 56.695 56.400 0.409 0.000 0.974 2296 E CB 0.041 29.928 29.700 0.313 0.000 0.976 2296 E HN 0.446 nan 8.360 nan 0.000 0.463 2297 Y N 0.561 120.998 120.300 0.228 0.000 2.081 2297 Y HA -0.274 4.277 4.550 0.000 0.000 0.280 2297 Y C 0.938 176.773 175.900 -0.108 0.000 1.163 2297 Y CA 1.772 59.833 58.100 -0.064 0.000 1.135 2297 Y CB -0.081 38.258 38.460 -0.201 0.000 0.970 2297 Y HN 0.581 nan 8.280 nan 0.000 0.498 2298 Y N -0.300 120.123 120.300 0.205 0.000 2.547 2298 Y HA 0.088 4.639 4.550 0.001 0.000 0.325 2298 Y C 0.498 176.527 175.900 0.216 0.000 1.165 2298 Y CA -0.061 57.969 58.100 -0.117 0.000 1.300 2298 Y CB -1.041 37.075 38.460 -0.573 0.000 1.126 2298 Y HN 0.147 nan 8.280 nan 0.000 0.513 2299 H N 0.320 119.567 119.070 0.295 0.000 2.852 2299 H HA -0.060 4.496 4.556 0.001 0.000 0.362 2299 H C 1.686 177.108 175.328 0.157 0.000 1.122 2299 H CA 0.589 56.711 56.048 0.122 0.000 1.419 2299 H CB 0.820 30.482 29.762 -0.167 0.000 1.401 2299 H HN 0.408 nan 8.280 nan 0.000 0.609 2300 E N 1.779 121.796 120.200 -0.306 0.000 2.086 2300 E HA -0.288 4.063 4.350 0.001 0.000 0.200 2300 E C 0.764 177.365 176.600 0.001 0.000 1.012 2300 E CA 1.897 58.238 56.400 -0.097 0.000 0.812 2300 E CB 0.041 29.608 29.700 -0.222 0.000 0.743 2300 E HN 0.757 nan 8.360 nan 0.000 0.453 2301 D N -0.737 119.766 120.400 0.172 0.000 2.378 2301 D HA -0.098 4.543 4.640 0.001 0.000 0.227 2301 D C 1.085 177.287 176.300 -0.165 0.000 1.012 2301 D CA 0.636 54.605 54.000 -0.053 0.000 0.905 2301 D CB -0.031 40.699 40.800 -0.116 0.000 0.895 2301 D HN 0.371 nan 8.370 nan 0.000 0.532 2302 H N 0.229 119.304 119.070 0.008 0.000 2.648 2302 H HA 0.109 4.666 4.556 0.001 0.000 0.265 2302 H C 0.725 176.014 175.328 -0.065 0.000 0.961 2302 H CA -0.018 55.980 56.048 -0.084 0.000 1.185 2302 H CB 0.392 30.097 29.762 -0.095 0.000 1.449 2302 H HN 0.257 nan 8.280 nan 0.000 0.523 2303 R N 2.370 122.718 120.500 -0.253 0.000 2.641 2303 R HA 0.191 4.531 4.340 0.001 0.000 0.269 2303 R C -2.497 173.421 176.300 -0.638 0.000 1.074 2303 R CA -1.604 53.917 56.100 -0.964 0.000 1.133 2303 R CB -0.563 28.739 30.300 -1.663 0.000 1.029 2303 R HN -0.077 nan 8.270 nan 0.000 0.488 2304 P HA -0.090 nan 4.420 nan 0.000 0.266 2304 P C 1.044 178.023 177.300 -0.536 0.000 1.193 2304 P CA -0.124 62.656 63.100 -0.534 0.000 0.770 2304 P CB 0.561 31.915 31.700 -0.577 0.000 0.836 2305 V N 1.436 121.151 119.914 -0.331 0.000 2.636 2305 V HA -0.183 3.937 4.120 0.001 0.000 0.258 2305 V C 1.322 177.355 176.094 -0.101 0.000 1.092 2305 V CA 1.990 64.182 62.300 -0.180 0.000 1.110 2305 V CB -1.949 29.829 31.823 -0.075 0.000 0.685 2305 V HN 0.864 nan 8.190 nan 0.000 0.481 2306 H N -4.259 114.634 119.070 -0.296 0.000 3.057 2306 H HA 0.298 4.854 4.556 0.001 0.000 0.308 2306 H C -1.368 173.799 175.328 -0.268 0.000 1.276 2306 H CA -1.085 54.841 56.048 -0.203 0.000 1.325 2306 H CB 0.132 29.861 29.762 -0.055 0.000 1.963 2306 H HN -0.009 nan 8.280 nan 0.000 0.524 2307 F N 0.000 119.977 119.950 0.045 0.000 2.286 2307 F HA 0.000 4.527 4.527 0.001 0.000 0.279 2307 F CA 0.000 58.006 58.000 0.010 0.000 1.383 2307 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 2307 F HN 0.000 nan 8.300 nan 0.000 0.574