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 1ha5_1_B DATA FIRST_RESID 2003 DATA SEQUENCE DPDPSQLHRS SLVKNLQNIY FLYEGDPVTH ENVKSVDQLL SHDLIYNVSG DATA SEQUENCE PNYDKLKTEL KNQEMATLFK DKNVDIYGVE YYHLCYLCEN AERSACIYGG DATA SEQUENCE VTNHAGNHLE IPKKIVVKVS IDGIQSLSFD IETNKKMVTA QELDYKVRKY DATA SEQUENCE LTDNKQLYTN GPSKYETGYI KFIPKNKESF WFDFFPEPEF TQSKYLMIYK DATA SEQUENCE DNETLDSNTS QIEVYLTT 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 2003 D HA 0.000 nan 4.640 nan 0.000 0.175 2003 D C 0.000 176.033 176.300 -0.444 0.000 2.045 2003 D CA 0.000 53.779 54.000 -0.369 0.000 0.868 2003 D CB 0.000 40.588 40.800 -0.353 0.000 0.688 2004 P HA 0.547 nan 4.420 nan 0.000 0.285 2004 P C -1.146 175.890 177.300 -0.440 0.000 1.269 2004 P CA -0.271 62.385 63.100 -0.740 0.000 0.844 2004 P CB 0.668 31.437 31.700 -1.552 0.000 1.094 2005 D N 1.116 121.375 120.400 -0.235 0.000 2.217 2005 D HA 0.317 4.957 4.640 -0.000 0.000 0.243 2005 D C -1.853 174.380 176.300 -0.112 0.000 1.054 2005 D CA -1.856 52.057 54.000 -0.144 0.000 0.838 2005 D CB 0.767 41.523 40.800 -0.074 0.000 1.162 2005 D HN 0.169 nan 8.370 nan 0.000 0.472 2006 P HA -0.329 nan 4.420 nan 0.000 0.225 2006 P C 2.002 179.300 177.300 -0.004 0.000 1.154 2006 P CA 2.771 65.850 63.100 -0.036 0.000 0.885 2006 P CB 0.236 31.924 31.700 -0.020 0.000 0.785 2007 S N -0.678 115.021 115.700 -0.001 0.000 2.382 2007 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 2007 S C 1.407 176.040 174.600 0.055 0.000 1.027 2007 S CA 0.863 59.080 58.200 0.028 0.000 0.991 2007 S CB -1.289 61.924 63.200 0.022 0.000 0.823 2007 S HN 0.390 nan 8.310 nan 0.000 0.469 2008 Q N 1.325 121.147 119.800 0.037 0.000 2.294 2008 Q HA 0.472 4.812 4.340 -0.000 0.000 0.256 2008 Q C -0.621 175.435 176.000 0.093 0.000 0.907 2008 Q CA 0.021 55.874 55.803 0.083 0.000 0.954 2008 Q CB -0.463 28.335 28.738 0.099 0.000 1.102 2008 Q HN 0.497 nan 8.270 nan 0.000 0.429 2009 L N 0.708 121.992 121.223 0.102 0.000 2.436 2009 L HA 0.410 4.750 4.340 -0.000 0.000 0.268 2009 L C -0.515 176.506 176.870 0.252 0.000 0.974 2009 L CA -0.910 54.006 54.840 0.127 0.000 0.826 2009 L CB 2.155 44.273 42.059 0.100 0.000 1.291 2009 L HN 0.338 nan 8.230 nan 0.000 0.406 2010 H N 3.324 122.530 119.070 0.227 0.000 3.017 2010 H HA 0.178 4.734 4.556 -0.000 0.000 0.276 2010 H C -0.329 175.089 175.328 0.151 0.000 1.062 2010 H CA -0.644 55.523 56.048 0.197 0.000 1.486 2010 H CB 0.544 30.457 29.762 0.252 0.000 1.507 2010 H HN 0.296 nan 8.280 nan 0.000 0.508 2011 R N 2.295 122.889 120.500 0.158 0.000 2.316 2011 R HA -0.005 4.335 4.340 -0.000 0.000 0.314 2011 R C 1.243 177.451 176.300 -0.154 0.000 1.069 2011 R CA 0.022 56.114 56.100 -0.014 0.000 0.959 2011 R CB 0.840 31.137 30.300 -0.004 0.000 0.987 2011 R HN 0.739 nan 8.270 nan 0.000 0.446 2012 S N 1.917 117.311 115.700 -0.509 0.000 2.387 2012 S HA -0.273 4.197 4.470 -0.000 0.000 0.230 2012 S C 2.020 176.480 174.600 -0.233 0.000 1.035 2012 S CA 1.713 59.538 58.200 -0.626 0.000 1.014 2012 S CB -0.362 62.147 63.200 -1.152 0.000 0.836 2012 S HN 0.739 nan 8.310 nan 0.000 0.466 2013 S N 2.505 118.101 115.700 -0.173 0.000 2.374 2013 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 2013 S C 1.666 176.243 174.600 -0.037 0.000 1.037 2013 S CA 1.288 59.438 58.200 -0.083 0.000 1.024 2013 S CB -0.847 62.315 63.200 -0.064 0.000 0.861 2013 S HN 0.379 nan 8.310 nan 0.000 0.456 2014 L N 1.686 122.892 121.223 -0.029 0.000 2.465 2014 L HA 0.262 4.602 4.340 -0.000 0.000 0.224 2014 L C 0.564 177.452 176.870 0.030 0.000 1.145 2014 L CA 0.187 55.029 54.840 0.002 0.000 0.834 2014 L CB -1.070 40.991 42.059 0.003 0.000 0.944 2014 L HN 0.207 nan 8.230 nan 0.000 0.451 2015 V N 1.181 121.117 119.914 0.037 0.000 2.555 2015 V HA 0.083 4.203 4.120 -0.000 0.000 0.286 2015 V C 0.557 176.739 176.094 0.146 0.000 1.044 2015 V CA -0.590 61.777 62.300 0.111 0.000 1.026 2015 V CB 0.663 32.557 31.823 0.118 0.000 0.981 2015 V HN 0.135 nan 8.190 nan 0.000 0.480 2016 K N 4.847 125.365 120.400 0.197 0.000 2.263 2016 K HA 0.360 4.680 4.320 -0.000 0.000 0.272 2016 K C 0.162 176.884 176.600 0.203 0.000 1.033 2016 K CA -0.383 55.996 56.287 0.153 0.000 0.884 2016 K CB 0.775 33.337 32.500 0.102 0.000 1.107 2016 K HN 0.742 nan 8.250 nan 0.000 0.460 2017 N N 1.678 120.479 118.700 0.168 0.000 2.862 2017 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 2017 N C 0.485 176.181 175.510 0.311 0.000 1.116 2017 N CA 0.165 53.319 53.050 0.174 0.000 0.727 2017 N CB -1.083 37.446 38.487 0.070 0.000 1.083 2017 N HN 0.476 nan 8.380 nan 0.000 0.555 2018 L N 0.935 122.343 121.223 0.308 0.000 2.651 2018 L HA -0.140 4.200 4.340 -0.000 0.000 0.236 2018 L C 1.867 178.888 176.870 0.252 0.000 1.173 2018 L CA 1.774 56.805 54.840 0.319 0.000 0.843 2018 L CB -0.110 42.090 42.059 0.235 0.000 0.964 2018 L HN 0.209 nan 8.230 nan 0.000 0.454 2019 Q N -1.450 118.475 119.800 0.208 0.000 2.245 2019 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 2019 Q C 1.742 177.861 176.000 0.199 0.000 0.955 2019 Q CA 1.036 56.898 55.803 0.098 0.000 0.870 2019 Q CB -0.419 28.363 28.738 0.074 0.000 0.945 2019 Q HN 0.430 nan 8.270 nan 0.000 0.461 2020 N N 0.263 119.192 118.700 0.381 0.000 2.453 2020 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 2020 N C 0.949 176.673 175.510 0.356 0.000 1.041 2020 N CA 0.803 54.123 53.050 0.450 0.000 0.900 2020 N CB 0.145 38.818 38.487 0.310 0.000 0.961 2020 N HN 0.246 nan 8.380 nan 0.000 0.443 2021 I N -0.239 120.471 120.570 0.234 0.000 3.427 2021 I HA -0.096 4.074 4.170 -0.000 0.000 0.288 2021 I C 1.790 177.765 176.117 -0.238 0.000 1.249 2021 I CA 0.301 61.557 61.300 -0.073 0.000 1.421 2021 I CB -0.569 37.208 38.000 -0.371 0.000 1.086 2021 I HN 0.053 nan 8.210 nan 0.000 0.448 2022 Y N 1.281 121.419 120.300 -0.270 0.000 2.206 2022 Y HA -0.137 4.413 4.550 -0.000 0.000 0.292 2022 Y C 2.255 178.076 175.900 -0.132 0.000 1.123 2022 Y CA 1.437 59.369 58.100 -0.279 0.000 1.142 2022 Y CB -0.859 37.424 38.460 -0.294 0.000 1.006 2022 Y HN 0.000 nan 8.280 nan 0.000 0.518 2023 F N 0.323 120.187 119.950 -0.142 0.000 2.202 2023 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 2023 F C 2.234 177.958 175.800 -0.126 0.000 1.082 2023 F CA 1.118 58.991 58.000 -0.213 0.000 1.313 2023 F CB -0.418 38.581 39.000 -0.002 0.000 1.024 2023 F HN 0.092 nan 8.300 nan 0.000 0.495 2024 L N -1.421 119.841 121.223 0.065 0.000 2.046 2024 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 2024 L C 1.866 178.630 176.870 -0.178 0.000 1.077 2024 L CA 1.635 56.425 54.840 -0.084 0.000 0.747 2024 L CB -0.732 41.183 42.059 -0.240 0.000 0.896 2024 L HN 0.193 nan 8.230 nan 0.000 0.432 2025 Y N -1.737 118.608 120.300 0.075 0.000 2.478 2025 Y HA 0.001 4.551 4.550 -0.000 0.000 0.261 2025 Y C 2.524 178.449 175.900 0.042 0.000 1.127 2025 Y CA 0.010 58.186 58.100 0.127 0.000 1.288 2025 Y CB 0.216 38.680 38.460 0.006 0.000 1.084 2025 Y HN 0.072 nan 8.280 nan 0.000 0.530 2026 E N 0.875 121.074 120.200 -0.001 0.000 2.060 2026 E HA 0.031 4.381 4.350 -0.000 0.000 0.189 2026 E C 1.381 178.013 176.600 0.054 0.000 0.974 2026 E CA 0.552 56.889 56.400 -0.106 0.000 0.808 2026 E CB -0.408 28.913 29.700 -0.633 0.000 0.768 2026 E HN 0.331 nan 8.360 nan 0.000 0.453 2027 G N 1.142 109.988 108.800 0.078 0.000 2.716 2027 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.251 2027 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.251 2027 G C -0.077 174.925 174.900 0.170 0.000 1.224 2027 G CA -0.412 44.759 45.100 0.118 0.000 0.891 2027 G HN 0.076 nan 8.290 nan 0.000 0.561 2028 D N 0.510 120.972 120.400 0.104 0.000 2.362 2028 D HA 0.278 4.918 4.640 -0.000 0.000 0.242 2028 D C -1.540 174.696 176.300 -0.107 0.000 1.132 2028 D CA -0.196 53.834 54.000 0.049 0.000 0.907 2028 D CB 1.424 42.231 40.800 0.013 0.000 1.195 2028 D HN 0.147 nan 8.370 nan 0.000 0.429 2029 P HA 0.223 nan 4.420 nan 0.000 0.283 2029 P C -0.669 176.366 177.300 -0.441 0.000 1.278 2029 P CA -0.620 62.135 63.100 -0.576 0.000 0.834 2029 P CB 1.116 32.112 31.700 -1.173 0.000 1.150 2030 V N 1.382 121.047 119.914 -0.414 0.000 2.408 2030 V HA 0.339 4.459 4.120 -0.000 0.000 0.267 2030 V C 0.494 176.327 176.094 -0.436 0.000 1.047 2030 V CA 0.420 62.554 62.300 -0.276 0.000 0.937 2030 V CB 0.395 32.105 31.823 -0.189 0.000 0.999 2030 V HN 0.862 nan 8.190 nan 0.000 0.472 2031 T N 1.799 116.051 114.554 -0.502 0.000 2.991 2031 T HA 0.710 5.060 4.350 -0.000 0.000 0.303 2031 T C -1.005 173.296 174.700 -0.666 0.000 1.015 2031 T CA -0.801 61.020 62.100 -0.465 0.000 1.007 2031 T CB 1.307 69.926 68.868 -0.415 0.000 1.034 2031 T HN 0.641 nan 8.240 nan 0.000 0.446 2032 H N 0.898 119.909 119.070 -0.098 0.000 2.806 2032 H HA 0.575 5.131 4.556 0.000 0.000 0.367 2032 H C 0.431 175.728 175.328 -0.051 0.000 1.136 2032 H CA -0.864 55.141 56.048 -0.072 0.000 1.178 2032 H CB 1.968 31.672 29.762 -0.095 0.000 1.718 2032 H HN 0.484 nan 8.280 nan 0.000 0.540 2033 E N 1.176 121.400 120.200 0.039 0.000 2.066 2033 E HA -0.013 4.337 4.350 -0.000 0.000 0.207 2033 E C 0.148 176.675 176.600 -0.121 0.000 0.937 2033 E CA 0.284 56.676 56.400 -0.014 0.000 0.906 2033 E CB 0.011 29.681 29.700 -0.050 0.000 0.986 2033 E HN 0.554 nan 8.360 nan 0.000 0.490 2034 N N 1.430 119.994 118.700 -0.226 0.000 3.229 2034 N HA 0.146 4.886 4.740 -0.000 0.000 0.275 2034 N C -0.570 174.911 175.510 -0.049 0.000 1.225 2034 N CA -0.227 52.651 53.050 -0.286 0.000 1.119 2034 N CB 0.256 38.523 38.487 -0.366 0.000 1.392 2034 N HN -0.080 nan 8.380 nan 0.000 0.520 2035 V N -0.727 119.206 119.914 0.033 0.000 2.881 2035 V HA 0.665 4.785 4.120 -0.000 0.000 0.316 2035 V C -0.428 175.794 176.094 0.213 0.000 1.070 2035 V CA -0.909 61.461 62.300 0.116 0.000 0.976 2035 V CB 1.880 33.780 31.823 0.128 0.000 1.038 2035 V HN 0.183 nan 8.190 nan 0.000 0.446 2036 K N 1.801 122.334 120.400 0.222 0.000 2.371 2036 K HA 0.647 4.967 4.320 -0.000 0.000 0.251 2036 K C -0.042 176.565 176.600 0.012 0.000 0.934 2036 K CA 0.095 56.485 56.287 0.172 0.000 0.798 2036 K CB 2.127 34.672 32.500 0.075 0.000 1.204 2036 K HN 1.242 nan 8.250 nan 0.000 0.427 2037 S N 1.538 117.094 115.700 -0.240 0.000 2.573 2037 S HA 0.079 4.549 4.470 -0.000 0.000 0.277 2037 S C 0.627 175.007 174.600 -0.367 0.000 1.346 2037 S CA -0.485 57.250 58.200 -0.775 0.000 1.034 2037 S CB 1.450 64.279 63.200 -0.618 0.000 0.879 2037 S HN 0.478 nan 8.310 nan 0.000 0.528 2038 V N 0.503 120.201 119.914 -0.360 0.000 3.359 2038 V HA 0.237 4.357 4.120 -0.000 0.000 0.245 2038 V C 0.159 176.160 176.094 -0.155 0.000 1.247 2038 V CA 1.221 63.409 62.300 -0.187 0.000 1.145 2038 V CB 0.429 32.172 31.823 -0.133 0.000 0.906 2038 V HN 1.048 nan 8.190 nan 0.000 0.464 2039 D N -0.936 119.353 120.400 -0.186 0.000 2.904 2039 D HA 0.445 5.085 4.640 -0.000 0.000 0.290 2039 D C -1.027 175.186 176.300 -0.146 0.000 1.180 2039 D CA -0.393 53.528 54.000 -0.132 0.000 1.065 2039 D CB 1.875 42.614 40.800 -0.102 0.000 1.386 2039 D HN 0.167 nan 8.370 nan 0.000 0.599 2040 Q N 0.415 120.151 119.800 -0.106 0.000 2.507 2040 Q HA 0.229 4.569 4.340 -0.000 0.000 0.248 2040 Q C -1.205 174.751 176.000 -0.073 0.000 0.941 2040 Q CA -0.516 55.228 55.803 -0.098 0.000 1.003 2040 Q CB 1.381 30.071 28.738 -0.080 0.000 1.517 2040 Q HN 0.399 nan 8.270 nan 0.000 0.443 2041 L N 4.350 125.524 121.223 -0.082 0.000 2.051 2041 L HA 0.397 4.737 4.340 -0.000 0.000 0.202 2041 L C -0.304 176.545 176.870 -0.035 0.000 1.097 2041 L CA 1.400 56.204 54.840 -0.061 0.000 0.762 2041 L CB 0.146 42.159 42.059 -0.076 0.000 0.913 2041 L HN 0.667 nan 8.230 nan 0.000 0.447 2042 L N -0.490 120.704 121.223 -0.049 0.000 2.331 2042 L HA 0.292 4.632 4.340 -0.000 0.000 0.275 2042 L C 1.574 178.481 176.870 0.061 0.000 1.022 2042 L CA -0.489 54.374 54.840 0.039 0.000 0.812 2042 L CB 1.575 43.718 42.059 0.141 0.000 1.257 2042 L HN 0.053 nan 8.230 nan 0.000 0.435 2043 S N -0.255 115.523 115.700 0.130 0.000 2.484 2043 S HA -0.181 4.289 4.470 -0.000 0.000 0.250 2043 S C 1.204 175.902 174.600 0.162 0.000 0.995 2043 S CA 1.333 59.601 58.200 0.114 0.000 0.967 2043 S CB -0.585 62.670 63.200 0.093 0.000 0.752 2043 S HN 0.723 nan 8.310 nan 0.000 0.517 2044 H N 0.424 119.501 119.070 0.011 0.000 2.592 2044 H HA 0.419 4.975 4.556 -0.000 0.000 0.279 2044 H C -0.557 174.782 175.328 0.019 0.000 1.089 2044 H CA -0.260 55.802 56.048 0.023 0.000 1.150 2044 H CB -0.385 29.393 29.762 0.028 0.000 1.575 2044 H HN 0.474 nan 8.280 nan 0.000 0.547 2045 D N 0.333 120.608 120.400 -0.209 0.000 2.552 2045 D HA 0.538 5.178 4.640 -0.000 0.000 0.239 2045 D C -0.737 175.500 176.300 -0.106 0.000 1.139 2045 D CA -0.834 53.042 54.000 -0.205 0.000 0.914 2045 D CB 1.790 42.389 40.800 -0.335 0.000 1.461 2045 D HN 0.108 nan 8.370 nan 0.000 0.462 2046 L N -0.248 120.932 121.223 -0.071 0.000 2.370 2046 L HA 0.609 4.949 4.340 -0.000 0.000 0.266 2046 L C -0.635 176.152 176.870 -0.138 0.000 1.002 2046 L CA -1.104 53.671 54.840 -0.109 0.000 0.818 2046 L CB 2.054 44.087 42.059 -0.042 0.000 1.325 2046 L HN 0.388 nan 8.230 nan 0.000 0.418 2047 I N 1.061 121.447 120.570 -0.306 0.000 2.474 2047 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 2047 I C -1.265 174.584 176.117 -0.447 0.000 1.005 2047 I CA -0.601 60.564 61.300 -0.225 0.000 1.113 2047 I CB 1.836 39.741 38.000 -0.158 0.000 1.289 2047 I HN 0.346 nan 8.210 nan 0.000 0.436 2048 Y N 2.784 123.006 120.300 -0.129 0.000 2.485 2048 Y HA 0.320 4.870 4.550 0.000 0.000 0.345 2048 Y C 0.288 176.117 175.900 -0.117 0.000 0.998 2048 Y CA -0.963 57.061 58.100 -0.126 0.000 1.059 2048 Y CB 1.302 39.656 38.460 -0.176 0.000 1.234 2048 Y HN 0.433 nan 8.280 nan 0.000 0.461 2049 N N 1.533 120.254 118.700 0.035 0.000 3.209 2049 N HA 0.304 5.044 4.740 -0.000 0.000 0.309 2049 N C -1.328 174.189 175.510 0.011 0.000 1.384 2049 N CA -0.251 52.806 53.050 0.012 0.000 1.173 2049 N CB 0.259 38.744 38.487 -0.003 0.000 1.460 2049 N HN 0.367 nan 8.380 nan 0.000 0.534 2050 V N -1.845 118.053 119.914 -0.027 0.000 2.630 2050 V HA 0.613 4.733 4.120 -0.000 0.000 0.305 2050 V C 0.273 176.418 176.094 0.085 0.000 1.046 2050 V CA -0.677 61.568 62.300 -0.092 0.000 0.934 2050 V CB 1.818 33.219 31.823 -0.703 0.000 1.003 2050 V HN -0.021 nan 8.190 nan 0.000 0.451 2051 S N 1.673 117.435 115.700 0.102 0.000 2.578 2051 S HA 0.976 5.446 4.470 -0.000 0.000 0.301 2051 S C 0.209 174.714 174.600 -0.159 0.000 1.091 2051 S CA 0.046 58.226 58.200 -0.033 0.000 1.032 2051 S CB 1.639 64.806 63.200 -0.056 0.000 1.064 2051 S HN 1.559 nan 8.310 nan 0.000 0.508 2052 G N 1.051 109.406 108.800 -0.741 0.000 2.608 2052 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 2052 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 2052 G C -3.542 170.930 174.900 -0.714 0.000 1.425 2052 G CA -1.148 43.504 45.100 -0.747 0.000 0.787 2052 G HN 0.402 nan 8.290 nan 0.000 0.484 2053 P HA 0.151 nan 4.420 nan 0.000 0.260 2053 P C 0.149 177.347 177.300 -0.171 0.000 1.185 2053 P CA 0.496 63.477 63.100 -0.198 0.000 0.763 2053 P CB 0.376 32.025 31.700 -0.084 0.000 0.776 2054 N N 0.260 118.873 118.700 -0.143 0.000 2.980 2054 N HA -0.190 4.550 4.740 -0.000 0.000 0.213 2054 N C -0.311 175.255 175.510 0.095 0.000 0.892 2054 N CA 1.457 54.480 53.050 -0.044 0.000 1.025 2054 N CB -1.609 36.850 38.487 -0.047 0.000 1.030 2054 N HN 0.629 nan 8.380 nan 0.000 0.585 2055 Y N -1.822 118.526 120.300 0.079 0.000 2.544 2055 Y HA 0.693 5.243 4.550 -0.000 0.000 0.342 2055 Y C -0.232 175.684 175.900 0.028 0.000 1.062 2055 Y CA -1.122 57.022 58.100 0.073 0.000 1.023 2055 Y CB 0.960 39.483 38.460 0.106 0.000 1.308 2055 Y HN -0.290 nan 8.280 nan 0.000 0.457 2056 D N 1.276 121.787 120.400 0.184 0.000 2.441 2056 D HA 0.165 4.805 4.640 -0.000 0.000 0.210 2056 D C -0.542 175.843 176.300 0.143 0.000 1.102 2056 D CA 0.346 54.408 54.000 0.104 0.000 0.840 2056 D CB 0.868 41.692 40.800 0.040 0.000 0.990 2056 D HN 0.551 nan 8.370 nan 0.000 0.505 2057 K N 0.672 121.183 120.400 0.186 0.000 2.464 2057 K HA 0.513 4.833 4.320 -0.000 0.000 0.253 2057 K C -1.470 175.104 176.600 -0.044 0.000 0.933 2057 K CA -0.842 55.483 56.287 0.063 0.000 0.801 2057 K CB 2.967 35.473 32.500 0.010 0.000 1.271 2057 K HN -0.183 nan 8.250 nan 0.000 0.430 2058 L N 2.418 123.583 121.223 -0.097 0.000 2.372 2058 L HA 0.395 4.735 4.340 -0.000 0.000 0.274 2058 L C -1.206 175.598 176.870 -0.110 0.000 0.988 2058 L CA -0.238 54.465 54.840 -0.227 0.000 0.833 2058 L CB 1.295 43.170 42.059 -0.307 0.000 1.236 2058 L HN 0.467 nan 8.230 nan 0.000 0.410 2059 K N 2.958 123.236 120.400 -0.204 0.000 2.274 2059 K HA 0.517 4.837 4.320 -0.000 0.000 0.262 2059 K C -1.089 175.377 176.600 -0.223 0.000 0.961 2059 K CA -0.354 55.832 56.287 -0.168 0.000 0.833 2059 K CB 1.521 33.902 32.500 -0.199 0.000 1.102 2059 K HN 0.633 nan 8.250 nan 0.000 0.436 2060 T N 2.919 117.386 114.554 -0.145 0.000 2.792 2060 T HA 0.251 4.601 4.350 -0.000 0.000 0.280 2060 T C -0.949 173.631 174.700 -0.200 0.000 0.990 2060 T CA -0.594 61.396 62.100 -0.184 0.000 0.960 2060 T CB 0.873 69.671 68.868 -0.117 0.000 0.939 2060 T HN 0.573 nan 8.240 nan 0.000 0.439 2061 E N 4.450 124.474 120.200 -0.292 0.000 2.130 2061 E HA 0.386 4.736 4.350 -0.000 0.000 0.284 2061 E C -0.269 176.322 176.600 -0.016 0.000 1.018 2061 E CA -0.341 55.919 56.400 -0.234 0.000 0.817 2061 E CB 1.202 30.730 29.700 -0.287 0.000 1.078 2061 E HN 0.556 nan 8.360 nan 0.000 0.396 2062 L N 2.385 123.625 121.223 0.028 0.000 2.492 2062 L HA 0.273 4.613 4.340 -0.000 0.000 0.263 2062 L C 1.871 178.844 176.870 0.171 0.000 1.062 2062 L CA -0.531 54.364 54.840 0.093 0.000 0.817 2062 L CB 0.378 42.479 42.059 0.069 0.000 1.441 2062 L HN 0.472 nan 8.230 nan 0.000 0.493 2063 K N 0.178 120.659 120.400 0.135 0.000 2.044 2063 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 2063 K C 0.064 176.736 176.600 0.119 0.000 1.049 2063 K CA 1.851 58.206 56.287 0.113 0.000 0.927 2063 K CB 0.048 32.593 32.500 0.075 0.000 0.713 2063 K HN 0.827 nan 8.250 nan 0.000 0.443 2064 N N -3.241 115.541 118.700 0.137 0.000 3.339 2064 N HA -0.072 4.668 4.740 -0.000 0.000 0.275 2064 N C 0.177 175.778 175.510 0.152 0.000 1.514 2064 N CA -0.577 52.542 53.050 0.115 0.000 0.879 2064 N CB 0.437 38.951 38.487 0.044 0.000 1.557 2064 N HN -0.035 nan 8.380 nan 0.000 0.524 2065 Q N 0.101 119.970 119.800 0.115 0.000 2.167 2065 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 2065 Q C 0.733 176.782 176.000 0.081 0.000 0.970 2065 Q CA 1.674 57.540 55.803 0.105 0.000 0.855 2065 Q CB -0.227 28.554 28.738 0.071 0.000 0.911 2065 Q HN 0.531 nan 8.270 nan 0.000 0.438 2066 E N 1.126 121.365 120.200 0.065 0.000 2.038 2066 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 2066 E C 1.878 178.524 176.600 0.077 0.000 1.000 2066 E CA 1.856 58.288 56.400 0.052 0.000 0.803 2066 E CB -0.221 29.502 29.700 0.037 0.000 0.750 2066 E HN 0.432 nan 8.360 nan 0.000 0.448 2067 M N -0.300 119.369 119.600 0.115 0.000 2.229 2067 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 2067 M C 2.031 178.487 176.300 0.259 0.000 1.063 2067 M CA 1.442 56.859 55.300 0.194 0.000 1.114 2067 M CB 0.017 32.735 32.600 0.197 0.000 1.387 2067 M HN 0.187 nan 8.290 nan 0.000 0.420 2068 A N 0.047 122.976 122.820 0.182 0.000 1.883 2068 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 2068 A C 2.184 179.862 177.584 0.157 0.000 1.186 2068 A CA 2.516 54.650 52.037 0.162 0.000 0.624 2068 A CB -1.497 17.570 19.000 0.112 0.000 0.822 2068 A HN 0.674 nan 8.150 nan 0.000 0.444 2069 T N -2.415 112.202 114.554 0.105 0.000 2.942 2069 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 2069 T C 1.732 176.451 174.700 0.031 0.000 1.062 2069 T CA 1.192 63.328 62.100 0.060 0.000 1.139 2069 T CB -0.473 68.413 68.868 0.030 0.000 0.883 2069 T HN 0.201 nan 8.240 nan 0.000 0.468 2070 L N 0.091 121.319 121.223 0.008 0.000 2.189 2070 L HA 0.141 4.481 4.340 -0.000 0.000 0.214 2070 L C 1.239 177.909 176.870 -0.333 0.000 1.097 2070 L CA 1.601 56.338 54.840 -0.171 0.000 0.764 2070 L CB -0.683 41.232 42.059 -0.240 0.000 0.900 2070 L HN 0.341 nan 8.230 nan 0.000 0.436 2071 F N -2.042 117.934 119.950 0.044 0.000 2.661 2071 F HA 0.195 4.722 4.527 0.000 0.000 0.306 2071 F C 1.833 177.668 175.800 0.059 0.000 1.094 2071 F CA -0.284 57.754 58.000 0.064 0.000 1.254 2071 F CB -0.109 38.944 39.000 0.089 0.000 1.040 2071 F HN -0.089 nan 8.300 nan 0.000 0.562 2072 K N 1.176 121.664 120.400 0.146 0.000 1.974 2072 K HA -0.167 4.153 4.320 -0.000 0.000 0.229 2072 K C 0.030 176.662 176.600 0.054 0.000 1.038 2072 K CA 1.935 58.265 56.287 0.072 0.000 1.034 2072 K CB -0.385 32.132 32.500 0.029 0.000 0.742 2072 K HN -0.026 nan 8.250 nan 0.000 0.446 2073 D N 1.563 121.983 120.400 0.033 0.000 2.524 2073 D HA 0.176 4.816 4.640 -0.000 0.000 0.222 2073 D C -0.643 175.687 176.300 0.051 0.000 1.142 2073 D CA 0.185 54.202 54.000 0.029 0.000 0.973 2073 D CB 0.560 41.366 40.800 0.010 0.000 1.025 2073 D HN 0.162 nan 8.370 nan 0.000 0.519 2074 K N 1.056 121.515 120.400 0.098 0.000 2.542 2074 K HA 0.240 4.560 4.320 -0.000 0.000 0.259 2074 K C -0.753 175.952 176.600 0.176 0.000 0.932 2074 K CA -0.830 55.529 56.287 0.120 0.000 0.820 2074 K CB 2.317 34.886 32.500 0.115 0.000 1.345 2074 K HN 0.002 nan 8.250 nan 0.000 0.432 2075 N N 2.389 121.190 118.700 0.168 0.000 2.401 2075 N HA 0.143 4.883 4.740 -0.000 0.000 0.255 2075 N C -0.305 175.356 175.510 0.251 0.000 1.110 2075 N CA 0.001 53.168 53.050 0.194 0.000 0.949 2075 N CB 1.038 39.643 38.487 0.197 0.000 1.110 2075 N HN 0.352 nan 8.380 nan 0.000 0.490 2076 V N -0.597 119.459 119.914 0.237 0.000 3.158 2076 V HA 0.614 4.734 4.120 -0.000 0.000 0.315 2076 V C -0.389 175.785 176.094 0.134 0.000 1.148 2076 V CA -0.987 61.449 62.300 0.226 0.000 1.042 2076 V CB 2.493 34.452 31.823 0.226 0.000 1.101 2076 V HN 0.263 nan 8.190 nan 0.000 0.448 2077 D N 0.636 121.097 120.400 0.102 0.000 2.350 2077 D HA 0.693 5.333 4.640 -0.000 0.000 0.245 2077 D C -0.824 175.459 176.300 -0.028 0.000 1.036 2077 D CA -0.032 54.007 54.000 0.064 0.000 0.848 2077 D CB 2.417 43.287 40.800 0.116 0.000 1.307 2077 D HN 0.600 nan 8.370 nan 0.000 0.469 2078 I N 1.492 122.041 120.570 -0.035 0.000 2.569 2078 I HA 0.400 4.570 4.170 -0.000 0.000 0.296 2078 I C -1.194 174.930 176.117 0.011 0.000 1.028 2078 I CA -0.939 60.312 61.300 -0.081 0.000 1.082 2078 I CB 2.107 40.012 38.000 -0.158 0.000 1.264 2078 I HN 0.290 nan 8.210 nan 0.000 0.429 2079 Y N 4.192 124.413 120.300 -0.132 0.000 2.265 2079 Y HA 0.554 5.104 4.550 -0.000 0.000 0.325 2079 Y C -0.600 175.196 175.900 -0.173 0.000 1.190 2079 Y CA -0.487 57.530 58.100 -0.138 0.000 1.224 2079 Y CB 1.367 39.767 38.460 -0.100 0.000 1.200 2079 Y HN 0.657 nan 8.280 nan 0.000 0.421 2080 G N 2.139 110.871 108.800 -0.114 0.000 2.646 2080 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 2080 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 2080 G C -1.961 172.831 174.900 -0.181 0.000 1.445 2080 G CA -0.831 44.211 45.100 -0.097 0.000 0.814 2080 G HN 0.315 nan 8.290 nan 0.000 0.495 2081 V N 2.073 121.933 119.914 -0.090 0.000 2.352 2081 V HA 0.221 4.341 4.120 -0.000 0.000 0.253 2081 V C 0.320 176.427 176.094 0.022 0.000 1.083 2081 V CA -0.357 61.908 62.300 -0.059 0.000 0.993 2081 V CB -0.376 31.446 31.823 -0.001 0.000 1.111 2081 V HN 0.813 nan 8.190 nan 0.000 0.490 2082 E N 5.346 125.488 120.200 -0.097 0.000 2.371 2082 E HA 0.549 4.899 4.350 -0.000 0.000 0.257 2082 E C -0.470 176.075 176.600 -0.091 0.000 1.134 2082 E CA -0.447 55.836 56.400 -0.196 0.000 0.919 2082 E CB 0.450 29.866 29.700 -0.473 0.000 1.025 2082 E HN 0.651 nan 8.360 nan 0.000 0.438 2083 Y N -2.753 117.352 120.300 -0.325 0.000 2.625 2083 Y HA 0.535 5.085 4.550 -0.000 0.000 0.338 2083 Y C -0.804 174.885 175.900 -0.351 0.000 1.123 2083 Y CA -1.157 56.846 58.100 -0.161 0.000 1.046 2083 Y CB 0.727 39.217 38.460 0.050 0.000 1.299 2083 Y HN 0.435 nan 8.280 nan 0.000 0.464 2084 Y N -1.173 119.188 120.300 0.102 0.000 2.585 2084 Y HA 0.230 4.780 4.550 -0.000 0.000 0.272 2084 Y C 0.937 176.953 175.900 0.193 0.000 1.119 2084 Y CA -0.124 57.989 58.100 0.022 0.000 1.255 2084 Y CB -0.188 38.285 38.460 0.022 0.000 1.284 2084 Y HN 0.783 nan 8.280 nan 0.000 0.499 2085 H N 3.274 122.550 119.070 0.343 0.000 2.928 2085 H HA 0.115 4.671 4.556 -0.000 0.000 0.338 2085 H C 0.390 175.876 175.328 0.264 0.000 1.047 2085 H CA 0.469 56.654 56.048 0.229 0.000 1.435 2085 H CB 0.271 30.133 29.762 0.166 0.000 1.428 2085 H HN 0.342 nan 8.280 nan 0.000 0.590 2086 L N 3.602 124.894 121.223 0.116 0.000 3.608 2086 L HA -0.251 4.089 4.340 -0.000 0.000 0.422 2086 L C -0.007 176.962 176.870 0.165 0.000 1.260 2086 L CA 0.154 55.004 54.840 0.017 0.000 0.889 2086 L CB -2.243 39.721 42.059 -0.160 0.000 1.821 2086 L HN 0.623 nan 8.230 nan 0.000 0.884 2087 C N 0.236 119.617 119.300 0.135 0.000 3.273 2087 C HA 0.673 5.133 4.460 -0.000 0.000 0.227 2087 C C 1.170 176.160 174.990 -0.001 0.000 1.409 2087 C CA 0.181 59.214 59.018 0.025 0.000 1.516 2087 C CB -0.593 27.053 27.740 -0.155 0.000 1.853 2087 C HN 0.390 nan 8.230 nan 0.000 0.472 2088 Y N 1.682 121.992 120.300 0.016 0.000 2.299 2088 Y HA 0.695 5.245 4.550 -0.000 0.000 0.335 2088 Y C 0.358 176.246 175.900 -0.018 0.000 1.287 2088 Y CA 0.260 58.365 58.100 0.009 0.000 1.424 2088 Y CB 0.280 38.752 38.460 0.019 0.000 1.326 2088 Y HN 0.603 nan 8.280 nan 0.000 0.567 2089 L N -0.470 120.745 121.223 -0.014 0.000 1.998 2089 L HA 0.226 4.566 4.340 -0.000 0.000 0.194 2089 L C 0.943 177.804 176.870 -0.015 0.000 1.198 2089 L CA 1.146 55.971 54.840 -0.026 0.000 1.134 2089 L CB 0.427 42.464 42.059 -0.036 0.000 2.366 2089 L HN 1.152 nan 8.230 nan 0.000 0.504 2090 C N -2.610 116.686 119.300 -0.007 0.000 3.303 2090 C HA 0.727 5.187 4.460 -0.000 0.000 0.308 2090 C C 0.865 175.857 174.990 0.003 0.000 5.454 2090 C CA 0.197 59.214 59.018 -0.003 0.000 1.461 2090 C CB 0.921 28.656 27.740 -0.008 0.000 6.187 2090 C HN 0.195 nan 8.230 nan 0.000 0.424 2091 E N 0.602 120.803 120.200 0.001 0.000 2.789 2091 E HA 0.355 4.705 4.350 -0.000 0.000 0.217 2091 E C 0.291 176.893 176.600 0.003 0.000 0.970 2091 E CA 0.705 57.108 56.400 0.004 0.000 1.201 2091 E CB -0.726 28.976 29.700 0.003 0.000 1.069 2091 E HN 0.899 nan 8.360 nan 0.000 0.499 2092 N N -1.354 117.346 118.700 0.001 0.000 2.166 2092 N HA 0.347 5.087 4.740 -0.000 0.000 0.213 2092 N C 1.084 176.596 175.510 0.003 0.000 1.222 2092 N CA 0.651 53.701 53.050 0.000 0.000 0.900 2092 N CB 0.913 39.398 38.487 -0.004 0.000 1.055 2092 N HN 0.296 nan 8.380 nan 0.000 0.515 2093 A N 0.828 123.650 122.820 0.005 0.000 3.019 2093 A HA 0.174 4.494 4.320 -0.000 0.000 0.262 2093 A C 1.092 178.690 177.584 0.023 0.000 1.509 2093 A CA -0.424 51.618 52.037 0.009 0.000 1.159 2093 A CB -0.338 18.661 19.000 -0.001 0.000 1.042 2093 A HN 0.225 nan 8.150 nan 0.000 0.641 2094 E N 0.890 121.103 120.200 0.021 0.000 2.058 2094 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 2094 E C 0.446 177.072 176.600 0.043 0.000 0.997 2094 E CA 1.043 57.458 56.400 0.024 0.000 0.801 2094 E CB -0.041 29.666 29.700 0.011 0.000 0.746 2094 E HN 0.645 nan 8.360 nan 0.000 0.450 2095 R N 1.127 121.660 120.500 0.055 0.000 3.559 2095 R HA 0.305 4.645 4.340 -0.000 0.000 0.273 2095 R C -0.479 175.917 176.300 0.160 0.000 1.423 2095 R CA -0.138 56.023 56.100 0.101 0.000 1.581 2095 R CB 0.878 31.219 30.300 0.069 0.000 1.338 2095 R HN -0.107 nan 8.270 nan 0.000 0.667 2096 S N 0.395 116.180 115.700 0.142 0.000 2.681 2096 S HA 0.845 5.315 4.470 -0.000 0.000 0.299 2096 S C -0.508 174.101 174.600 0.015 0.000 1.113 2096 S CA -0.725 57.517 58.200 0.069 0.000 1.013 2096 S CB 2.011 65.203 63.200 -0.013 0.000 1.076 2096 S HN 0.519 nan 8.310 nan 0.000 0.534 2097 A N 0.325 122.979 122.820 -0.277 0.000 2.539 2097 A HA 0.767 5.087 4.320 -0.000 0.000 0.296 2097 A C -1.166 176.014 177.584 -0.674 0.000 1.073 2097 A CA -0.524 51.114 52.037 -0.665 0.000 0.700 2097 A CB 1.013 19.393 19.000 -1.034 0.000 1.296 2097 A HN 0.808 nan 8.150 nan 0.000 0.405 2098 C N 0.730 119.492 119.300 -0.897 0.000 2.712 2098 C HA 0.899 5.359 4.460 -0.000 0.000 0.308 2098 C C -0.470 174.097 174.990 -0.705 0.000 1.201 2098 C CA -0.267 58.245 59.018 -0.844 0.000 1.554 2098 C CB 0.654 27.739 27.740 -1.092 0.000 2.117 2098 C HN 0.928 nan 8.230 nan 0.000 0.480 2099 I N -0.574 119.756 120.570 -0.400 0.000 3.181 2099 I HA 0.678 4.848 4.170 -0.000 0.000 0.311 2099 I C -2.014 174.007 176.117 -0.159 0.000 1.287 2099 I CA -0.841 60.395 61.300 -0.107 0.000 0.958 2099 I CB 1.576 39.501 38.000 -0.126 0.000 1.294 2099 I HN 0.493 nan 8.210 nan 0.000 0.467 2100 Y N 1.931 122.293 120.300 0.104 0.000 2.393 2100 Y HA 0.739 5.289 4.550 -0.000 0.000 0.341 2100 Y C 1.133 177.064 175.900 0.052 0.000 0.988 2100 Y CA 0.408 58.557 58.100 0.082 0.000 1.078 2100 Y CB 1.579 40.106 38.460 0.112 0.000 1.203 2100 Y HN 1.111 nan 8.280 nan 0.000 0.453 2101 G N 1.734 110.611 108.800 0.128 0.000 2.634 2101 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.309 2101 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.309 2101 G C 0.995 175.864 174.900 -0.052 0.000 1.265 2101 G CA 0.498 45.611 45.100 0.023 0.000 0.998 2101 G HN 1.979 nan 8.290 nan 0.000 0.551 2102 G N -2.558 106.211 108.800 -0.051 0.000 2.249 2102 G HA2 0.136 4.096 3.960 -0.000 0.000 0.273 2102 G HA3 0.136 4.096 3.960 -0.000 0.000 0.273 2102 G C 0.154 174.979 174.900 -0.125 0.000 1.036 2102 G CA 1.059 46.118 45.100 -0.067 0.000 0.824 2102 G HN 1.790 nan 8.290 nan 0.000 0.504 2103 V N 0.611 120.396 119.914 -0.215 0.000 2.588 2103 V HA 0.903 5.023 4.120 -0.000 0.000 0.304 2103 V C 0.369 176.245 176.094 -0.364 0.000 1.042 2103 V CA 0.247 62.339 62.300 -0.348 0.000 0.877 2103 V CB 2.204 33.686 31.823 -0.568 0.000 0.996 2103 V HN 1.045 nan 8.190 nan 0.000 0.425 2104 T N 0.941 115.408 114.554 -0.145 0.000 2.868 2104 T HA 0.479 4.829 4.350 -0.000 0.000 0.306 2104 T C -0.772 174.068 174.700 0.233 0.000 1.224 2104 T CA -0.981 61.169 62.100 0.082 0.000 1.012 2104 T CB 1.704 70.602 68.868 0.050 0.000 1.221 2104 T HN 0.368 nan 8.240 nan 0.000 0.499 2105 N N 1.217 120.112 118.700 0.324 0.000 2.492 2105 N HA 0.117 4.857 4.740 -0.000 0.000 0.262 2105 N C 0.822 176.454 175.510 0.203 0.000 1.202 2105 N CA 0.042 53.248 53.050 0.261 0.000 0.926 2105 N CB 1.040 39.629 38.487 0.169 0.000 1.078 2105 N HN 0.904 nan 8.380 nan 0.000 0.454 2106 H N 2.293 121.453 119.070 0.151 0.000 2.372 2106 H HA 0.176 4.732 4.556 -0.000 0.000 0.301 2106 H C 0.151 175.600 175.328 0.203 0.000 1.065 2106 H CA 0.937 57.093 56.048 0.181 0.000 1.364 2106 H CB 0.048 29.914 29.762 0.173 0.000 1.406 2106 H HN 0.618 nan 8.280 nan 0.000 0.521 2107 A N -0.271 122.442 122.820 -0.178 0.000 2.454 2107 A HA 0.454 4.774 4.320 -0.000 0.000 0.260 2107 A C 1.526 179.060 177.584 -0.083 0.000 1.106 2107 A CA 0.241 52.147 52.037 -0.219 0.000 0.780 2107 A CB -0.976 17.981 19.000 -0.071 0.000 1.044 2107 A HN 1.112 nan 8.150 nan 0.000 0.498 2108 G N 1.855 110.614 108.800 -0.069 0.000 2.155 2108 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 2108 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 2108 G C 0.455 175.359 174.900 0.006 0.000 0.983 2108 G CA 0.613 45.704 45.100 -0.014 0.000 0.676 2108 G HN 0.912 nan 8.290 nan 0.000 0.528 2109 N N -0.327 118.381 118.700 0.013 0.000 2.234 2109 N HA 0.102 4.842 4.740 -0.000 0.000 0.227 2109 N C -0.148 175.279 175.510 -0.137 0.000 1.151 2109 N CA -0.276 52.746 53.050 -0.046 0.000 0.865 2109 N CB 0.207 38.653 38.487 -0.069 0.000 1.066 2109 N HN 0.503 nan 8.380 nan 0.000 0.515 2110 H N 0.287 119.349 119.070 -0.014 0.000 2.573 2110 H HA 0.397 4.953 4.556 -0.000 0.000 0.351 2110 H C -0.497 174.836 175.328 0.009 0.000 1.163 2110 H CA -0.379 55.675 56.048 0.010 0.000 1.205 2110 H CB 2.300 32.072 29.762 0.017 0.000 1.605 2110 H HN 0.004 nan 8.280 nan 0.000 0.525 2111 L N 1.021 122.324 121.223 0.134 0.000 2.346 2111 L HA 0.270 4.610 4.340 -0.000 0.000 0.274 2111 L C 1.526 178.450 176.870 0.090 0.000 1.007 2111 L CA -0.403 54.485 54.840 0.081 0.000 0.818 2111 L CB 1.685 43.772 42.059 0.047 0.000 1.284 2111 L HN 0.836 nan 8.230 nan 0.000 0.424 2112 E N 3.755 123.992 120.200 0.062 0.000 2.106 2112 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 2112 E C 0.702 177.332 176.600 0.050 0.000 0.984 2112 E CA 1.076 57.507 56.400 0.052 0.000 0.806 2112 E CB -0.065 29.656 29.700 0.035 0.000 0.750 2112 E HN 0.554 nan 8.360 nan 0.000 0.458 2113 I N 0.760 121.356 120.570 0.043 0.000 2.433 2113 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 2113 I C -2.616 173.524 176.117 0.038 0.000 1.001 2113 I CA -2.529 58.793 61.300 0.038 0.000 1.119 2113 I CB 2.294 40.310 38.000 0.027 0.000 1.289 2113 I HN -0.051 nan 8.210 nan 0.000 0.438 2114 P HA 0.074 nan 4.420 nan 0.000 0.262 2114 P C -0.265 177.047 177.300 0.021 0.000 1.199 2114 P CA 0.057 63.179 63.100 0.037 0.000 0.763 2114 P CB 0.237 31.963 31.700 0.043 0.000 0.790 2115 K N 3.361 123.769 120.400 0.013 0.000 2.298 2115 K HA 0.251 4.571 4.320 -0.000 0.000 0.280 2115 K C 0.241 176.839 176.600 -0.005 0.000 1.032 2115 K CA -0.319 55.969 56.287 0.002 0.000 0.958 2115 K CB 0.068 32.567 32.500 -0.001 0.000 0.978 2115 K HN 0.437 nan 8.250 nan 0.000 0.472 2116 K N 1.477 121.868 120.400 -0.015 0.000 2.182 2116 K HA 0.590 4.910 4.320 -0.000 0.000 0.262 2116 K C -0.659 175.908 176.600 -0.055 0.000 0.957 2116 K CA -0.572 55.697 56.287 -0.030 0.000 0.842 2116 K CB 1.675 34.158 32.500 -0.028 0.000 1.099 2116 K HN 0.576 nan 8.250 nan 0.000 0.438 2117 I N 2.359 122.880 120.570 -0.082 0.000 2.404 2117 I HA 0.210 4.380 4.170 -0.000 0.000 0.293 2117 I C -0.340 175.650 176.117 -0.211 0.000 0.992 2117 I CA -1.332 59.896 61.300 -0.120 0.000 1.149 2117 I CB 2.019 39.959 38.000 -0.100 0.000 1.315 2117 I HN 0.217 nan 8.210 nan 0.000 0.446 2118 V N 7.067 126.850 119.914 -0.219 0.000 2.432 2118 V HA 0.182 4.302 4.120 -0.000 0.000 0.271 2118 V C 0.199 176.053 176.094 -0.399 0.000 1.046 2118 V CA -0.455 61.667 62.300 -0.297 0.000 0.945 2118 V CB 1.384 33.081 31.823 -0.208 0.000 0.992 2118 V HN 0.375 nan 8.190 nan 0.000 0.471 2119 V N 6.078 125.601 119.914 -0.651 0.000 2.439 2119 V HA 0.354 4.474 4.120 -0.000 0.000 0.282 2119 V C 0.224 175.996 176.094 -0.537 0.000 1.039 2119 V CA -0.810 61.067 62.300 -0.706 0.000 0.913 2119 V CB 1.534 32.628 31.823 -1.215 0.000 0.983 2119 V HN 0.814 nan 8.190 nan 0.000 0.460 2120 K N 4.062 124.222 120.400 -0.399 0.000 2.356 2120 K HA 0.439 4.759 4.320 -0.000 0.000 0.243 2120 K C -0.820 175.562 176.600 -0.363 0.000 1.072 2120 K CA -0.406 55.688 56.287 -0.323 0.000 1.014 2120 K CB 1.375 33.704 32.500 -0.285 0.000 1.523 2120 K HN 0.493 nan 8.250 nan 0.000 0.455 2121 V N 1.848 121.614 119.914 -0.247 0.000 2.521 2121 V HA 0.037 4.157 4.120 -0.000 0.000 0.286 2121 V C 0.370 176.293 176.094 -0.284 0.000 1.034 2121 V CA -0.113 62.042 62.300 -0.242 0.000 1.045 2121 V CB 1.166 32.960 31.823 -0.048 0.000 0.974 2121 V HN 0.598 nan 8.190 nan 0.000 0.480 2122 S N 6.384 121.834 115.700 -0.415 0.000 2.640 2122 S HA 0.628 5.098 4.470 -0.000 0.000 0.320 2122 S C -0.642 173.829 174.600 -0.214 0.000 1.097 2122 S CA -0.667 57.338 58.200 -0.325 0.000 1.092 2122 S CB 0.266 63.188 63.200 -0.463 0.000 0.988 2122 S HN 0.527 nan 8.310 nan 0.000 0.470 2123 I N 3.476 123.976 120.570 -0.117 0.000 2.428 2123 I HA 0.315 4.485 4.170 -0.000 0.000 0.296 2123 I C 0.170 176.284 176.117 -0.005 0.000 0.985 2123 I CA -0.587 60.682 61.300 -0.052 0.000 1.260 2123 I CB 1.037 39.041 38.000 0.007 0.000 1.389 2123 I HN 0.599 nan 8.210 nan 0.000 0.484 2124 D N 4.850 125.264 120.400 0.024 0.000 2.845 2124 D HA -0.227 4.413 4.640 -0.000 0.000 0.229 2124 D C 1.102 177.414 176.300 0.019 0.000 1.170 2124 D CA 1.633 55.652 54.000 0.031 0.000 0.717 2124 D CB -0.911 39.911 40.800 0.036 0.000 1.073 2124 D HN 1.153 nan 8.370 nan 0.000 0.424 2125 G N -1.514 107.297 108.800 0.018 0.000 2.175 2125 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 2125 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 2125 G C 0.100 175.004 174.900 0.008 0.000 0.982 2125 G CA 0.164 45.280 45.100 0.026 0.000 0.641 2125 G HN 0.396 nan 8.290 nan 0.000 0.527 2126 I N 1.437 121.999 120.570 -0.014 0.000 2.410 2126 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 2126 I C 0.467 176.551 176.117 -0.056 0.000 1.009 2126 I CA -0.939 60.345 61.300 -0.026 0.000 1.111 2126 I CB 1.770 39.761 38.000 -0.016 0.000 1.262 2126 I HN 0.153 nan 8.210 nan 0.000 0.443 2127 Q N 4.092 123.848 119.800 -0.075 0.000 2.239 2127 Q HA 0.113 4.452 4.340 -0.000 0.000 0.286 2127 Q C 0.393 176.350 176.000 -0.072 0.000 1.102 2127 Q CA 0.345 56.084 55.803 -0.108 0.000 0.936 2127 Q CB 0.295 28.967 28.738 -0.110 0.000 1.127 2127 Q HN 0.797 nan 8.270 nan 0.000 0.380 2128 S N 2.259 117.917 115.700 -0.069 0.000 2.937 2128 S HA 0.398 4.868 4.470 -0.000 0.000 0.252 2128 S C -0.476 174.114 174.600 -0.016 0.000 1.022 2128 S CA -0.504 57.676 58.200 -0.034 0.000 1.079 2128 S CB 0.443 63.633 63.200 -0.018 0.000 1.035 2128 S HN 0.415 nan 8.310 nan 0.000 0.594 2129 L N 0.943 122.150 121.223 -0.027 0.000 2.700 2129 L HA 0.727 5.067 4.340 -0.000 0.000 0.255 2129 L C -1.858 175.012 176.870 -0.000 0.000 0.933 2129 L CA -0.011 54.842 54.840 0.021 0.000 0.920 2129 L CB 1.642 43.745 42.059 0.074 0.000 1.472 2129 L HN 0.317 nan 8.230 nan 0.000 0.426 2130 S N 3.179 118.891 115.700 0.020 0.000 2.720 2130 S HA 0.837 5.307 4.470 -0.000 0.000 0.278 2130 S C -0.840 173.743 174.600 -0.028 0.000 1.172 2130 S CA -0.542 57.613 58.200 -0.075 0.000 1.019 2130 S CB 0.688 63.822 63.200 -0.110 0.000 1.049 2130 S HN 1.071 nan 8.310 nan 0.000 0.483 2131 F N 0.019 119.837 119.950 -0.221 0.000 2.654 2131 F HA 0.891 5.418 4.527 -0.000 0.000 0.334 2131 F C -0.820 174.802 175.800 -0.297 0.000 1.078 2131 F CA -1.058 56.753 58.000 -0.316 0.000 0.986 2131 F CB 0.558 39.151 39.000 -0.679 0.000 1.362 2131 F HN 0.315 nan 8.300 nan 0.000 0.498 2132 D N 1.373 121.687 120.400 -0.143 0.000 2.163 2132 D HA 0.519 5.159 4.640 -0.000 0.000 0.248 2132 D C -0.646 175.617 176.300 -0.063 0.000 1.035 2132 D CA 0.030 53.936 54.000 -0.157 0.000 0.872 2132 D CB 1.976 42.742 40.800 -0.058 0.000 1.183 2132 D HN 0.341 nan 8.370 nan 0.000 0.445 2133 I N 1.390 121.899 120.570 -0.101 0.000 2.647 2133 I HA 0.285 4.455 4.170 -0.000 0.000 0.295 2133 I C 0.046 176.162 176.117 -0.002 0.000 1.078 2133 I CA -0.804 60.493 61.300 -0.005 0.000 1.048 2133 I CB 1.973 39.955 38.000 -0.031 0.000 1.239 2133 I HN 0.464 nan 8.210 nan 0.000 0.421 2134 E N 3.012 123.234 120.200 0.036 0.000 2.367 2134 E HA 0.745 5.095 4.350 -0.000 0.000 0.273 2134 E C -1.429 175.189 176.600 0.029 0.000 0.903 2134 E CA -0.645 55.771 56.400 0.027 0.000 0.764 2134 E CB 2.920 32.642 29.700 0.036 0.000 1.252 2134 E HN 0.425 nan 8.360 nan 0.000 0.446 2135 T N 0.585 115.147 114.554 0.013 0.000 2.868 2135 T HA 0.291 4.641 4.350 -0.000 0.000 0.306 2135 T C -1.119 173.588 174.700 0.012 0.000 1.224 2135 T CA -0.789 61.313 62.100 0.003 0.000 1.012 2135 T CB 1.035 69.877 68.868 -0.042 0.000 1.221 2135 T HN 0.616 nan 8.240 nan 0.000 0.499 2136 N N 2.278 120.989 118.700 0.018 0.000 2.453 2136 N HA 0.233 4.973 4.740 -0.000 0.000 0.270 2136 N C -0.612 174.854 175.510 -0.072 0.000 1.195 2136 N CA -0.458 52.614 53.050 0.037 0.000 0.902 2136 N CB 0.163 38.733 38.487 0.139 0.000 1.186 2136 N HN 0.425 nan 8.380 nan 0.000 0.510 2137 K N 0.458 120.808 120.400 -0.085 0.000 2.471 2137 K HA 0.290 4.610 4.320 -0.000 0.000 0.252 2137 K C 0.272 176.832 176.600 -0.066 0.000 0.938 2137 K CA -0.554 55.654 56.287 -0.132 0.000 0.796 2137 K CB 2.439 34.857 32.500 -0.137 0.000 1.161 2137 K HN -0.106 nan 8.250 nan 0.000 0.425 2138 K N 1.221 121.587 120.400 -0.056 0.000 2.025 2138 K HA 0.046 4.366 4.320 -0.000 0.000 0.207 2138 K C 0.638 177.228 176.600 -0.015 0.000 1.049 2138 K CA 1.084 57.358 56.287 -0.022 0.000 0.933 2138 K CB 0.127 32.620 32.500 -0.012 0.000 0.714 2138 K HN 0.312 nan 8.250 nan 0.000 0.438 2139 M N 1.608 121.196 119.600 -0.020 0.000 2.149 2139 M HA 0.263 4.743 4.480 -0.000 0.000 0.342 2139 M C -0.870 175.418 176.300 -0.020 0.000 1.068 2139 M CA -0.585 54.713 55.300 -0.004 0.000 0.991 2139 M CB 1.513 34.123 32.600 0.017 0.000 1.596 2139 M HN -0.128 nan 8.290 nan 0.000 0.439 2140 V N 4.088 123.990 119.914 -0.019 0.000 2.823 2140 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 2140 V C 0.008 176.081 176.094 -0.034 0.000 1.072 2140 V CA -0.424 61.850 62.300 -0.043 0.000 0.937 2140 V CB 2.386 34.175 31.823 -0.057 0.000 1.013 2140 V HN 1.000 nan 8.190 nan 0.000 0.430 2141 T N 3.389 117.911 114.554 -0.054 0.000 2.898 2141 T HA 0.498 4.848 4.350 -0.000 0.000 0.301 2141 T C 1.145 175.822 174.700 -0.039 0.000 1.049 2141 T CA 0.144 62.222 62.100 -0.037 0.000 1.095 2141 T CB 1.421 70.261 68.868 -0.046 0.000 0.976 2141 T HN 1.342 nan 8.240 nan 0.000 0.539 2142 A N 0.631 123.443 122.820 -0.014 0.000 2.119 2142 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 2142 A C 2.355 180.015 177.584 0.127 0.000 1.153 2142 A CA 1.274 53.243 52.037 -0.113 0.000 0.692 2142 A CB -0.846 18.051 19.000 -0.172 0.000 0.799 2142 A HN 0.985 nan 8.150 nan 0.000 0.458 2143 Q N -0.094 119.740 119.800 0.057 0.000 2.079 2143 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 2143 Q C 2.026 177.983 176.000 -0.073 0.000 0.974 2143 Q CA 1.772 57.395 55.803 -0.300 0.000 0.840 2143 Q CB -0.174 28.168 28.738 -0.660 0.000 0.898 2143 Q HN 0.803 nan 8.270 nan 0.000 0.430 2144 E N 0.176 120.314 120.200 -0.103 0.000 2.017 2144 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 2144 E C 2.085 178.651 176.600 -0.057 0.000 0.997 2144 E CA 1.439 57.643 56.400 -0.326 0.000 0.804 2144 E CB -0.209 29.105 29.700 -0.644 0.000 0.757 2144 E HN 0.451 nan 8.360 nan 0.000 0.448 2145 L N 0.827 122.076 121.223 0.043 0.000 2.131 2145 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 2145 L C 2.487 179.563 176.870 0.343 0.000 1.092 2145 L CA 1.323 56.277 54.840 0.190 0.000 0.759 2145 L CB -0.574 41.656 42.059 0.285 0.000 0.903 2145 L HN 0.266 nan 8.230 nan 0.000 0.435 2146 D N -0.322 120.367 120.400 0.482 0.000 2.117 2146 D HA -0.261 4.379 4.640 -0.000 0.000 0.198 2146 D C 2.090 178.674 176.300 0.474 0.000 0.982 2146 D CA 1.178 55.540 54.000 0.603 0.000 0.828 2146 D CB -0.082 41.245 40.800 0.877 0.000 0.967 2146 D HN 0.345 nan 8.370 nan 0.000 0.464 2147 Y N 1.219 121.757 120.300 0.397 0.000 2.181 2147 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 2147 Y C 2.024 178.138 175.900 0.358 0.000 1.146 2147 Y CA 1.757 60.137 58.100 0.466 0.000 1.164 2147 Y CB -0.021 38.703 38.460 0.440 0.000 0.982 2147 Y HN -0.124 nan 8.280 nan 0.000 0.515 2148 K N -0.636 119.933 120.400 0.280 0.000 2.097 2148 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 2148 K C 2.010 178.712 176.600 0.170 0.000 1.050 2148 K CA 1.446 57.847 56.287 0.190 0.000 0.938 2148 K CB -0.307 32.333 32.500 0.233 0.000 0.718 2148 K HN 0.211 nan 8.250 nan 0.000 0.442 2149 V N 1.541 121.584 119.914 0.214 0.000 2.379 2149 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 2149 V C 2.209 178.405 176.094 0.171 0.000 1.044 2149 V CA 1.544 64.029 62.300 0.310 0.000 1.036 2149 V CB -0.368 31.598 31.823 0.238 0.000 0.664 2149 V HN 0.276 nan 8.190 nan 0.000 0.453 2150 R N 0.130 120.629 120.500 -0.002 0.000 2.090 2150 R HA -0.145 4.195 4.340 -0.000 0.000 0.228 2150 R C 2.313 178.519 176.300 -0.156 0.000 1.110 2150 R CA 1.243 57.212 56.100 -0.218 0.000 0.973 2150 R CB -0.363 29.635 30.300 -0.503 0.000 0.869 2150 R HN 0.338 nan 8.270 nan 0.000 0.440 2151 K N 1.016 121.282 120.400 -0.222 0.000 2.009 2151 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 2151 K C 1.922 178.465 176.600 -0.094 0.000 1.049 2151 K CA 1.577 57.722 56.287 -0.236 0.000 0.929 2151 K CB -0.837 31.403 32.500 -0.433 0.000 0.714 2151 K HN 0.101 nan 8.250 nan 0.000 0.440 2152 Y N 1.105 121.292 120.300 -0.190 0.000 2.014 2152 Y HA -0.268 4.282 4.550 -0.000 0.000 0.272 2152 Y C 1.824 177.533 175.900 -0.318 0.000 1.164 2152 Y CA 2.457 60.379 58.100 -0.296 0.000 1.114 2152 Y CB -0.495 37.616 38.460 -0.581 0.000 0.961 2152 Y HN 0.082 nan 8.280 nan 0.000 0.489 2153 L N -0.913 120.188 121.223 -0.203 0.000 2.043 2153 L HA -0.327 4.013 4.340 -0.000 0.000 0.212 2153 L C 2.367 179.126 176.870 -0.186 0.000 1.075 2153 L CA 1.982 56.692 54.840 -0.217 0.000 0.752 2153 L CB -1.178 40.801 42.059 -0.134 0.000 0.891 2153 L HN 0.296 nan 8.230 nan 0.000 0.432 2154 T N -0.857 113.626 114.554 -0.118 0.000 2.674 2154 T HA -0.188 4.162 4.350 -0.000 0.000 0.265 2154 T C 1.505 176.187 174.700 -0.030 0.000 1.039 2154 T CA 1.674 63.777 62.100 0.005 0.000 1.150 2154 T CB -0.254 68.709 68.868 0.159 0.000 0.864 2154 T HN 0.314 nan 8.240 nan 0.000 0.427 2155 D N 0.849 121.192 120.400 -0.095 0.000 2.144 2155 D HA -0.050 4.590 4.640 -0.000 0.000 0.199 2155 D C 2.119 178.298 176.300 -0.200 0.000 0.984 2155 D CA 0.929 54.858 54.000 -0.119 0.000 0.834 2155 D CB -0.200 40.515 40.800 -0.141 0.000 0.955 2155 D HN 0.373 nan 8.370 nan 0.000 0.465 2156 N N -0.321 118.162 118.700 -0.361 0.000 2.420 2156 N HA -0.002 4.738 4.740 -0.000 0.000 0.185 2156 N C 1.313 176.693 175.510 -0.217 0.000 1.033 2156 N CA 0.402 53.222 53.050 -0.383 0.000 0.879 2156 N CB 0.204 38.220 38.487 -0.784 0.000 1.071 2156 N HN -0.011 nan 8.380 nan 0.000 0.437 2157 K N 1.260 121.549 120.400 -0.186 0.000 2.404 2157 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 2157 K C -0.230 176.420 176.600 0.082 0.000 1.023 2157 K CA 0.004 56.282 56.287 -0.015 0.000 1.094 2157 K CB 0.321 32.833 32.500 0.021 0.000 0.841 2157 K HN 0.063 nan 8.250 nan 0.000 0.523 2158 Q N -0.148 119.658 119.800 0.009 0.000 2.468 2158 Q HA -0.189 4.151 4.340 -0.000 0.000 0.289 2158 Q C 0.795 176.850 176.000 0.092 0.000 1.299 2158 Q CA 0.283 56.101 55.803 0.024 0.000 0.838 2158 Q CB -2.163 26.557 28.738 -0.030 0.000 1.195 2158 Q HN 0.244 nan 8.270 nan 0.000 0.456 2159 L N -0.994 120.272 121.223 0.073 0.000 1.990 2159 L HA -0.082 4.258 4.340 -0.000 0.000 0.213 2159 L C 0.336 177.104 176.870 -0.171 0.000 1.072 2159 L CA 2.028 56.843 54.840 -0.041 0.000 0.755 2159 L CB 0.037 41.810 42.059 -0.477 0.000 0.889 2159 L HN 0.390 nan 8.230 nan 0.000 0.432 2160 Y N -1.357 119.013 120.300 0.117 0.000 2.549 2160 Y HA 0.569 5.119 4.550 -0.000 0.000 0.339 2160 Y C 0.342 176.238 175.900 -0.006 0.000 1.053 2160 Y CA -0.468 57.714 58.100 0.137 0.000 1.105 2160 Y CB 1.670 40.277 38.460 0.246 0.000 1.258 2160 Y HN 0.071 nan 8.280 nan 0.000 0.478 2161 T N -2.308 112.134 114.554 -0.187 0.000 2.792 2161 T HA 0.215 4.565 4.350 -0.000 0.000 0.303 2161 T C -0.889 173.050 174.700 -1.269 0.000 1.310 2161 T CA -1.167 60.471 62.100 -0.770 0.000 1.007 2161 T CB 1.331 70.001 68.868 -0.331 0.000 1.335 2161 T HN 0.451 nan 8.240 nan 0.000 0.504 2162 N N 0.602 118.580 118.700 -1.203 0.000 3.210 2162 N HA 0.486 5.226 4.740 -0.000 0.000 0.314 2162 N C 0.487 175.820 175.510 -0.295 0.000 1.291 2162 N CA 1.057 53.682 53.050 -0.709 0.000 1.202 2162 N CB -0.880 37.430 38.487 -0.294 0.000 1.475 2162 N HN 1.101 nan 8.380 nan 0.000 0.554 2163 G N 0.520 109.175 108.800 -0.243 0.000 2.600 2163 G HA2 0.087 4.047 3.960 -0.000 0.000 0.103 2163 G HA3 0.087 4.047 3.960 -0.000 0.000 0.103 2163 G C -2.933 171.942 174.900 -0.042 0.000 1.090 2163 G CA -0.636 44.409 45.100 -0.091 0.000 1.090 2163 G HN 0.276 nan 8.290 nan 0.000 0.500 2164 P HA 0.486 nan 4.420 nan 0.000 0.277 2164 P C -0.521 176.770 177.300 -0.015 0.000 1.276 2164 P CA -0.115 62.973 63.100 -0.020 0.000 0.788 2164 P CB 1.252 32.928 31.700 -0.040 0.000 1.114 2165 S N -0.925 114.768 115.700 -0.013 0.000 2.536 2165 S HA 0.283 4.753 4.470 -0.000 0.000 0.298 2165 S C 0.831 175.362 174.600 -0.115 0.000 1.083 2165 S CA -0.709 57.497 58.200 0.011 0.000 0.995 2165 S CB 0.895 64.212 63.200 0.195 0.000 1.058 2165 S HN 0.365 nan 8.310 nan 0.000 0.488 2166 K N 1.920 122.170 120.400 -0.250 0.000 2.288 2166 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 2166 K C -0.684 175.571 176.600 -0.576 0.000 1.048 2166 K CA 1.050 57.053 56.287 -0.473 0.000 0.956 2166 K CB -0.019 32.068 32.500 -0.688 0.000 0.746 2166 K HN 0.634 nan 8.250 nan 0.000 0.461 2167 Y N 0.037 120.349 120.300 0.021 0.000 2.420 2167 Y HA 0.164 4.714 4.550 -0.000 0.000 0.334 2167 Y C 1.045 176.902 175.900 -0.071 0.000 1.094 2167 Y CA -1.034 57.088 58.100 0.038 0.000 1.126 2167 Y CB 1.665 40.220 38.460 0.158 0.000 1.217 2167 Y HN -0.081 nan 8.280 nan 0.000 0.462 2168 E N 1.088 121.338 120.200 0.084 0.000 2.042 2168 E HA 0.010 4.360 4.350 -0.000 0.000 0.189 2168 E C 0.041 176.589 176.600 -0.088 0.000 0.974 2168 E CA 1.201 57.561 56.400 -0.066 0.000 0.806 2168 E CB 0.180 29.877 29.700 -0.006 0.000 0.769 2168 E HN 0.701 nan 8.360 nan 0.000 0.451 2169 T N -2.631 112.014 114.554 0.150 0.000 2.903 2169 T HA 0.809 5.159 4.350 -0.000 0.000 0.299 2169 T C -0.068 174.871 174.700 0.399 0.000 1.093 2169 T CA -0.525 61.759 62.100 0.308 0.000 1.002 2169 T CB 1.911 70.900 68.868 0.202 0.000 1.127 2169 T HN 0.210 nan 8.240 nan 0.000 0.488 2170 G N 0.964 110.033 108.800 0.447 0.000 2.733 2170 G HA2 0.605 4.565 3.960 -0.000 0.000 0.297 2170 G HA3 0.605 4.565 3.960 -0.000 0.000 0.297 2170 G C -1.874 172.890 174.900 -0.226 0.000 1.452 2170 G CA -0.898 44.242 45.100 0.067 0.000 0.940 2170 G HN 1.308 nan 8.290 nan 0.000 0.547 2171 Y N 0.437 120.289 120.300 -0.746 0.000 2.597 2171 Y HA 0.799 5.349 4.550 0.000 0.000 0.340 2171 Y C -1.558 173.831 175.900 -0.853 0.000 1.097 2171 Y CA -2.009 55.648 58.100 -0.738 0.000 1.037 2171 Y CB 1.602 39.964 38.460 -0.163 0.000 1.305 2171 Y HN 0.575 nan 8.280 nan 0.000 0.463 2172 I N 3.593 123.980 120.570 -0.305 0.000 2.321 2172 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 2172 I C -0.974 175.124 176.117 -0.032 0.000 0.998 2172 I CA -0.712 60.471 61.300 -0.195 0.000 1.227 2172 I CB 1.096 39.186 38.000 0.150 0.000 1.368 2172 I HN 0.849 nan 8.210 nan 0.000 0.466 2173 K N 7.847 128.141 120.400 -0.177 0.000 2.367 2173 K HA 0.407 4.727 4.320 -0.000 0.000 0.263 2173 K C -1.641 174.704 176.600 -0.424 0.000 1.000 2173 K CA -0.444 55.784 56.287 -0.099 0.000 0.891 2173 K CB 0.790 33.385 32.500 0.159 0.000 1.117 2173 K HN 0.300 nan 8.250 nan 0.000 0.443 2174 F N 4.730 124.386 119.950 -0.489 0.000 2.408 2174 F HA 0.372 4.899 4.527 0.000 0.000 0.344 2174 F C 0.023 175.620 175.800 -0.337 0.000 1.112 2174 F CA -0.897 56.779 58.000 -0.541 0.000 1.096 2174 F CB 0.912 39.310 39.000 -1.004 0.000 1.129 2174 F HN 0.308 nan 8.300 nan 0.000 0.486 2175 I N 5.338 125.908 120.570 0.000 0.000 2.428 2175 I HA 0.343 4.513 4.170 -0.000 0.000 0.279 2175 I C -2.531 173.637 176.117 0.084 0.000 1.040 2175 I CA -2.378 58.948 61.300 0.043 0.000 1.171 2175 I CB 0.671 38.678 38.000 0.010 0.000 1.312 2175 I HN 0.272 nan 8.210 nan 0.000 0.470 2176 P HA 0.173 nan 4.420 nan 0.000 0.275 2176 P C 0.727 178.077 177.300 0.083 0.000 1.227 2176 P CA -0.529 62.651 63.100 0.134 0.000 0.781 2176 P CB 1.053 32.864 31.700 0.185 0.000 0.906 2177 K N 3.665 124.103 120.400 0.062 0.000 1.988 2177 K HA -0.268 4.052 4.320 -0.000 0.000 0.231 2177 K C 1.265 177.889 176.600 0.041 0.000 1.044 2177 K CA 2.355 58.666 56.287 0.041 0.000 1.013 2177 K CB -0.690 31.830 32.500 0.034 0.000 0.736 2177 K HN 0.396 nan 8.250 nan 0.000 0.446 2178 N N -0.656 118.069 118.700 0.041 0.000 2.482 2178 N HA 0.011 4.751 4.740 -0.000 0.000 0.179 2178 N C 0.498 176.034 175.510 0.045 0.000 1.039 2178 N CA 0.925 53.997 53.050 0.036 0.000 0.884 2178 N CB -0.183 38.320 38.487 0.027 0.000 1.113 2178 N HN 0.332 nan 8.380 nan 0.000 0.440 2179 K N 1.783 122.215 120.400 0.054 0.000 2.181 2179 K HA 0.343 4.663 4.320 -0.000 0.000 0.239 2179 K C 0.534 177.185 176.600 0.085 0.000 1.073 2179 K CA 0.552 56.874 56.287 0.059 0.000 0.839 2179 K CB -0.997 31.538 32.500 0.057 0.000 1.116 2179 K HN 0.377 nan 8.250 nan 0.000 0.518 2180 E N 0.262 120.517 120.200 0.092 0.000 2.374 2180 E HA 0.464 4.814 4.350 -0.000 0.000 0.260 2180 E C 0.606 177.344 176.600 0.230 0.000 1.101 2180 E CA -0.024 56.451 56.400 0.124 0.000 0.907 2180 E CB 0.385 30.142 29.700 0.096 0.000 1.014 2180 E HN 1.240 nan 8.360 nan 0.000 0.427 2181 S N -0.395 115.440 115.700 0.225 0.000 2.652 2181 S HA 0.832 5.302 4.470 -0.000 0.000 0.270 2181 S C -0.126 174.721 174.600 0.411 0.000 1.243 2181 S CA -0.110 58.255 58.200 0.275 0.000 0.999 2181 S CB 0.103 63.387 63.200 0.140 0.000 0.973 2181 S HN 1.425 nan 8.310 nan 0.000 0.544 2182 F N -2.048 117.988 119.950 0.144 0.000 2.703 2182 F HA 0.762 5.289 4.527 0.000 0.000 0.308 2182 F C -1.372 174.539 175.800 0.186 0.000 1.126 2182 F CA -1.403 56.664 58.000 0.112 0.000 0.959 2182 F CB 0.800 39.809 39.000 0.014 0.000 1.297 2182 F HN 0.851 nan 8.300 nan 0.000 0.441 2183 W N 1.250 122.587 121.300 0.062 0.000 2.902 2183 W HA 0.785 5.445 4.660 -0.000 0.000 0.346 2183 W C -2.504 174.214 176.519 0.331 0.000 1.139 2183 W CA -2.175 55.165 57.345 -0.008 0.000 1.139 2183 W CB 1.004 30.425 29.460 -0.065 0.000 1.439 2183 W HN 0.642 nan 8.180 nan 0.000 0.558 2184 F N 1.612 121.813 119.950 0.419 0.000 2.507 2184 F HA 0.133 4.660 4.527 -0.000 0.000 0.325 2184 F C 0.489 176.549 175.800 0.434 0.000 1.116 2184 F CA -1.038 57.129 58.000 0.278 0.000 0.930 2184 F CB 1.946 41.155 39.000 0.349 0.000 1.146 2184 F HN 0.132 nan 8.300 nan 0.000 0.447 2185 D N 2.828 123.537 120.400 0.515 0.000 2.351 2185 D HA 0.090 4.730 4.640 -0.000 0.000 0.251 2185 D C 0.574 177.228 176.300 0.590 0.000 1.137 2185 D CA 0.222 54.526 54.000 0.507 0.000 0.879 2185 D CB 0.859 41.827 40.800 0.280 0.000 1.181 2185 D HN 0.498 nan 8.370 nan 0.000 0.448 2186 F N 1.941 122.037 119.950 0.245 0.000 2.456 2186 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 2186 F C 0.615 176.238 175.800 -0.296 0.000 1.104 2186 F CA 0.215 58.175 58.000 -0.066 0.000 1.435 2186 F CB 0.346 39.093 39.000 -0.421 0.000 1.078 2186 F HN 0.211 nan 8.300 nan 0.000 0.546 2187 F N 0.368 120.594 119.950 0.459 0.000 2.532 2187 F HA 0.391 4.918 4.527 -0.000 0.000 0.321 2187 F C -2.198 173.788 175.800 0.309 0.000 1.089 2187 F CA -2.791 55.363 58.000 0.257 0.000 0.926 2187 F CB 1.188 40.340 39.000 0.253 0.000 1.168 2187 F HN -0.352 nan 8.300 nan 0.000 0.459 2188 P HA 0.200 nan 4.420 nan 0.000 0.284 2188 P C -0.909 176.386 177.300 -0.008 0.000 1.292 2188 P CA -0.466 62.705 63.100 0.119 0.000 0.800 2188 P CB 1.027 32.321 31.700 -0.678 0.000 1.188 2189 E N 0.102 120.229 120.200 -0.121 0.000 2.392 2189 E HA 0.042 4.392 4.350 -0.000 0.000 0.256 2189 E C -1.617 174.996 176.600 0.021 0.000 1.145 2189 E CA -1.328 54.922 56.400 -0.249 0.000 0.929 2189 E CB -0.564 29.074 29.700 -0.103 0.000 0.998 2189 E HN 0.319 nan 8.360 nan 0.000 0.442 2190 P HA -0.210 nan 4.420 nan 0.000 0.217 2190 P C -0.471 176.965 177.300 0.227 0.000 1.162 2190 P CA 1.585 64.749 63.100 0.107 0.000 0.901 2190 P CB 0.219 31.951 31.700 0.053 0.000 0.793 2191 E N -0.637 119.674 120.200 0.186 0.000 2.145 2191 E HA 0.412 4.762 4.350 -0.000 0.000 0.270 2191 E C -0.359 176.386 176.600 0.243 0.000 0.906 2191 E CA -0.518 55.981 56.400 0.165 0.000 0.761 2191 E CB 1.072 30.815 29.700 0.073 0.000 1.116 2191 E HN 0.186 nan 8.360 nan 0.000 0.408 2192 F N -0.708 119.273 119.950 0.051 0.000 2.922 2192 F HA 0.778 5.305 4.527 -0.000 0.000 0.345 2192 F C -0.586 175.253 175.800 0.065 0.000 1.209 2192 F CA -0.891 57.147 58.000 0.063 0.000 1.018 2192 F CB 1.669 40.721 39.000 0.086 0.000 1.472 2192 F HN 0.023 nan 8.300 nan 0.000 0.521 2193 T N 0.170 114.854 114.554 0.216 0.000 2.993 2193 T HA 0.219 4.569 4.350 -0.000 0.000 0.312 2193 T C 0.046 174.882 174.700 0.226 0.000 1.115 2193 T CA -0.499 61.634 62.100 0.056 0.000 1.027 2193 T CB 2.088 70.954 68.868 -0.003 0.000 1.116 2193 T HN 0.741 nan 8.240 nan 0.000 0.464 2194 Q N 1.014 120.903 119.800 0.148 0.000 2.061 2194 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 2194 Q C 2.377 178.290 176.000 -0.145 0.000 0.984 2194 Q CA 1.875 57.772 55.803 0.157 0.000 0.846 2194 Q CB -0.181 28.663 28.738 0.177 0.000 0.902 2194 Q HN 0.693 nan 8.270 nan 0.000 0.421 2195 S N 0.350 115.746 115.700 -0.506 0.000 2.359 2195 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 2195 S C 1.858 176.294 174.600 -0.274 0.000 1.035 2195 S CA 1.179 58.870 58.200 -0.848 0.000 1.018 2195 S CB 0.013 62.867 63.200 -0.576 0.000 0.876 2195 S HN 0.145 nan 8.310 nan 0.000 0.448 2196 K N 0.209 120.539 120.400 -0.116 0.000 1.985 2196 K HA -0.083 4.237 4.320 -0.000 0.000 0.210 2196 K C 1.960 178.494 176.600 -0.110 0.000 1.047 2196 K CA 1.695 57.943 56.287 -0.064 0.000 0.932 2196 K CB -1.260 31.259 32.500 0.032 0.000 0.716 2196 K HN 0.634 nan 8.250 nan 0.000 0.439 2197 Y N 1.815 122.073 120.300 -0.070 0.000 2.151 2197 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 2197 Y C 1.832 177.584 175.900 -0.247 0.000 1.166 2197 Y CA 1.433 59.482 58.100 -0.085 0.000 1.163 2197 Y CB -0.359 38.126 38.460 0.041 0.000 0.974 2197 Y HN -0.031 nan 8.280 nan 0.000 0.511 2198 L N 0.270 121.302 121.223 -0.318 0.000 2.675 2198 L HA -0.128 4.212 4.340 -0.000 0.000 0.238 2198 L C 1.745 178.065 176.870 -0.918 0.000 1.155 2198 L CA 0.311 54.882 54.840 -0.449 0.000 0.881 2198 L CB -0.465 41.626 42.059 0.053 0.000 1.008 2198 L HN 0.362 nan 8.230 nan 0.000 0.443 2199 M N -0.133 118.842 119.600 -1.041 0.000 2.686 2199 M HA -0.062 4.418 4.480 -0.000 0.000 0.246 2199 M C 1.962 177.800 176.300 -0.770 0.000 1.096 2199 M CA 1.060 55.676 55.300 -1.140 0.000 1.076 2199 M CB -0.294 31.877 32.600 -0.715 0.000 1.504 2199 M HN 0.375 nan 8.290 nan 0.000 0.524 2200 I N -3.114 116.903 120.570 -0.920 0.000 2.830 2200 I HA -0.182 3.988 4.170 -0.000 0.000 0.263 2200 I C 1.077 176.732 176.117 -0.769 0.000 1.230 2200 I CA 1.224 61.932 61.300 -0.987 0.000 1.480 2200 I CB -0.633 36.490 38.000 -1.461 0.000 1.095 2200 I HN 0.143 nan 8.210 nan 0.000 0.455 2201 Y N 1.153 121.240 120.300 -0.355 0.000 2.458 2201 Y HA 0.253 4.803 4.550 -0.000 0.000 0.256 2201 Y C 2.263 178.151 175.900 -0.020 0.000 1.159 2201 Y CA -0.647 57.384 58.100 -0.115 0.000 1.261 2201 Y CB -0.514 37.955 38.460 0.015 0.000 1.119 2201 Y HN 0.108 nan 8.280 nan 0.000 0.524 2202 K N 1.447 121.858 120.400 0.018 0.000 2.032 2202 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 2202 K C 1.110 177.767 176.600 0.096 0.000 1.048 2202 K CA 2.251 58.621 56.287 0.139 0.000 0.927 2202 K CB -0.199 32.321 32.500 0.033 0.000 0.712 2202 K HN 0.491 nan 8.250 nan 0.000 0.441 2203 D N -0.652 119.757 120.400 0.014 0.000 2.403 2203 D HA -0.167 4.473 4.640 -0.000 0.000 0.227 2203 D C 0.227 176.538 176.300 0.019 0.000 0.995 2203 D CA 0.738 54.740 54.000 0.004 0.000 0.928 2203 D CB -0.354 40.414 40.800 -0.053 0.000 0.887 2203 D HN 0.319 nan 8.370 nan 0.000 0.529 2204 N N -0.430 118.298 118.700 0.047 0.000 2.708 2204 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 2204 N C -0.847 174.671 175.510 0.012 0.000 1.097 2204 N CA 0.909 53.975 53.050 0.028 0.000 0.710 2204 N CB -0.961 37.522 38.487 -0.007 0.000 1.032 2204 N HN 0.478 nan 8.380 nan 0.000 0.551 2205 E N 0.177 120.376 120.200 -0.002 0.000 2.481 2205 E HA 0.200 4.550 4.350 -0.000 0.000 0.263 2205 E C 0.023 176.611 176.600 -0.020 0.000 0.992 2205 E CA 0.944 57.304 56.400 -0.067 0.000 0.938 2205 E CB 0.441 30.012 29.700 -0.216 0.000 0.933 2205 E HN 0.337 nan 8.360 nan 0.000 0.453 2206 T N 2.280 116.821 114.554 -0.021 0.000 2.952 2206 T HA 0.649 4.999 4.350 -0.000 0.000 0.305 2206 T C -1.027 173.684 174.700 0.018 0.000 1.064 2206 T CA -0.965 61.138 62.100 0.004 0.000 1.008 2206 T CB 0.496 69.376 68.868 0.021 0.000 1.078 2206 T HN 0.233 nan 8.240 nan 0.000 0.459 2207 L N 1.481 122.722 121.223 0.030 0.000 2.279 2207 L HA 0.697 5.037 4.340 -0.000 0.000 0.262 2207 L C -0.142 176.752 176.870 0.039 0.000 1.019 2207 L CA -0.992 53.880 54.840 0.054 0.000 0.823 2207 L CB 0.960 43.078 42.059 0.098 0.000 1.358 2207 L HN 0.695 nan 8.230 nan 0.000 0.432 2208 D N -0.252 120.173 120.400 0.042 0.000 2.383 2208 D HA 0.089 4.729 4.640 -0.000 0.000 0.245 2208 D C 1.255 177.570 176.300 0.026 0.000 1.263 2208 D CA 0.377 54.393 54.000 0.028 0.000 0.936 2208 D CB 0.743 41.559 40.800 0.026 0.000 1.053 2208 D HN 0.626 nan 8.370 nan 0.000 0.507 2209 S N 3.184 118.893 115.700 0.016 0.000 2.448 2209 S HA -0.359 4.111 4.470 -0.000 0.000 0.247 2209 S C 1.603 176.206 174.600 0.006 0.000 1.033 2209 S CA 1.537 59.743 58.200 0.010 0.000 1.003 2209 S CB -0.331 62.866 63.200 -0.004 0.000 0.786 2209 S HN 0.563 nan 8.310 nan 0.000 0.495 2210 N N 1.119 119.824 118.700 0.007 0.000 2.392 2210 N HA 0.013 4.753 4.740 -0.000 0.000 0.177 2210 N C 1.368 176.880 175.510 0.003 0.000 1.066 2210 N CA 1.257 54.309 53.050 0.003 0.000 0.895 2210 N CB 0.168 38.657 38.487 0.003 0.000 0.988 2210 N HN 0.686 nan 8.380 nan 0.000 0.457 2211 T N -4.237 110.323 114.554 0.011 0.000 3.058 2211 T HA 0.356 4.706 4.350 -0.000 0.000 0.278 2211 T C 0.209 174.919 174.700 0.017 0.000 0.974 2211 T CA -0.525 61.581 62.100 0.010 0.000 0.893 2211 T CB -0.127 68.750 68.868 0.014 0.000 1.138 2211 T HN -0.142 nan 8.240 nan 0.000 0.529 2212 S N 1.897 117.614 115.700 0.029 0.000 2.617 2212 S HA 0.530 5.000 4.470 -0.000 0.000 0.269 2212 S C -0.354 174.255 174.600 0.015 0.000 1.292 2212 S CA -0.581 57.648 58.200 0.049 0.000 1.010 2212 S CB 1.086 64.343 63.200 0.094 0.000 0.944 2212 S HN 0.529 nan 8.310 nan 0.000 0.536 2213 Q N 0.869 120.671 119.800 0.004 0.000 2.359 2213 Q HA 0.570 4.910 4.340 -0.000 0.000 0.274 2213 Q C -1.132 174.783 176.000 -0.142 0.000 1.074 2213 Q CA -0.399 55.362 55.803 -0.069 0.000 0.810 2213 Q CB 2.118 30.815 28.738 -0.068 0.000 1.342 2213 Q HN 0.553 nan 8.270 nan 0.000 0.427 2214 I N 1.125 121.549 120.570 -0.245 0.000 2.648 2214 I HA 0.475 4.645 4.170 -0.000 0.000 0.304 2214 I C -0.451 175.445 176.117 -0.368 0.000 1.009 2214 I CA -0.650 60.398 61.300 -0.421 0.000 1.114 2214 I CB 1.881 39.590 38.000 -0.485 0.000 1.293 2214 I HN 0.542 nan 8.210 nan 0.000 0.449 2215 E N 3.546 123.506 120.200 -0.398 0.000 2.321 2215 E HA 0.467 4.817 4.350 -0.000 0.000 0.281 2215 E C -1.692 174.634 176.600 -0.457 0.000 0.910 2215 E CA -0.598 55.568 56.400 -0.391 0.000 0.770 2215 E CB 3.137 32.714 29.700 -0.205 0.000 1.225 2215 E HN 0.166 nan 8.360 nan 0.000 0.417 2216 V N 2.932 122.487 119.914 -0.598 0.000 2.540 2216 V HA 0.433 4.553 4.120 -0.000 0.000 0.302 2216 V C -1.313 174.300 176.094 -0.803 0.000 1.035 2216 V CA -0.718 61.245 62.300 -0.562 0.000 0.873 2216 V CB 0.963 32.615 31.823 -0.284 0.000 0.992 2216 V HN 0.586 nan 8.190 nan 0.000 0.428 2217 Y N 4.985 124.812 120.300 -0.787 0.000 2.331 2217 Y HA 0.735 5.285 4.550 0.000 0.000 0.334 2217 Y C -0.128 175.429 175.900 -0.571 0.000 0.960 2217 Y CA -0.590 57.098 58.100 -0.687 0.000 1.130 2217 Y CB 1.680 39.596 38.460 -0.907 0.000 1.164 2217 Y HN 0.426 nan 8.280 nan 0.000 0.458 2218 L N 2.327 123.415 121.223 -0.227 0.000 2.279 2218 L HA 0.881 5.221 4.340 -0.000 0.000 0.262 2218 L C -0.342 176.524 176.870 -0.006 0.000 1.019 2218 L CA -1.029 53.719 54.840 -0.153 0.000 0.823 2218 L CB 2.656 44.480 42.059 -0.392 0.000 1.358 2218 L HN 0.651 nan 8.230 nan 0.000 0.432 2219 T N -2.809 111.810 114.554 0.108 0.000 2.993 2219 T HA 0.549 4.899 4.350 -0.000 0.000 0.312 2219 T C -0.422 174.398 174.700 0.199 0.000 1.115 2219 T CA -0.656 61.519 62.100 0.125 0.000 1.027 2219 T CB 1.679 70.598 68.868 0.085 0.000 1.116 2219 T HN 0.507 nan 8.240 nan 0.000 0.464 2220 T N 0.000 114.646 114.554 0.153 0.000 3.816 2220 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 2220 T CA 0.000 62.160 62.100 0.100 0.000 1.349 2220 T CB 0.000 68.905 68.868 0.062 0.000 0.612 2220 T HN 0.000 nan 8.240 nan 0.000 0.658