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 3mwn_1_B DATA FIRST_RESID 2032 DATA SEQUENCE QRAAARLEAA EKLGSNHEAV VKEAGDACFS KYGYNKNPGE AGENQEKINK DATA SEQUENCE CYRDIDHYMR LINYTLVVGG TGPLDEWGIA GAREVYRTLN LPSAAYIAAF DATA SEQUENCE VFTRDRLCAP RDMSAQAGVE FCTALDYLIN SLS 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 2032 Q HA 0.000 nan 4.340 nan 0.000 0.214 2032 Q C 0.000 175.994 176.000 -0.011 0.000 1.003 2032 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 2032 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 2033 R N 0.510 121.003 120.500 -0.012 0.000 2.397 2033 R HA 0.024 4.365 4.340 0.001 0.000 0.213 2033 R C 1.150 177.444 176.300 -0.011 0.000 1.102 2033 R CA 1.036 57.130 56.100 -0.011 0.000 1.040 2033 R CB -0.334 29.958 30.300 -0.013 0.000 0.844 2033 R HN 0.471 nan 8.270 nan 0.000 0.478 2034 A N 0.014 122.826 122.820 -0.014 0.000 2.131 2034 A HA -0.122 4.198 4.320 0.001 0.000 0.220 2034 A C 2.082 179.661 177.584 -0.008 0.000 1.158 2034 A CA 1.601 53.629 52.037 -0.014 0.000 0.665 2034 A CB -0.309 18.681 19.000 -0.017 0.000 0.795 2034 A HN 0.485 nan 8.150 nan 0.000 0.460 2035 A N -0.745 122.072 122.820 -0.006 0.000 1.943 2035 A HA 0.457 4.778 4.320 0.001 0.000 0.213 2035 A C 2.331 179.916 177.584 0.001 0.000 1.181 2035 A CA 1.201 53.236 52.037 -0.003 0.000 0.653 2035 A CB -0.656 18.342 19.000 -0.003 0.000 0.833 2035 A HN 0.905 nan 8.150 nan 0.000 0.451 2036 A N 0.718 123.539 122.820 0.002 0.000 2.066 2036 A HA -0.037 4.284 4.320 0.001 0.000 0.218 2036 A C 2.040 179.632 177.584 0.013 0.000 1.157 2036 A CA 1.450 53.491 52.037 0.006 0.000 0.670 2036 A CB -0.311 18.692 19.000 0.006 0.000 0.804 2036 A HN 0.587 nan 8.150 nan 0.000 0.453 2037 R N -0.555 119.951 120.500 0.011 0.000 2.246 2037 R HA 0.306 4.647 4.340 0.001 0.000 0.199 2037 R C 1.220 177.534 176.300 0.023 0.000 0.984 2037 R CA 0.697 56.808 56.100 0.019 0.000 1.015 2037 R CB -0.759 29.544 30.300 0.005 0.000 0.930 2037 R HN 0.356 nan 8.270 nan 0.000 0.475 2038 L N 0.585 121.817 121.223 0.014 0.000 2.599 2038 L HA 0.146 4.486 4.340 0.001 0.000 0.230 2038 L C 2.439 179.319 176.870 0.017 0.000 1.141 2038 L CA 1.115 55.965 54.840 0.015 0.000 0.877 2038 L CB -0.069 41.994 42.059 0.007 0.000 1.009 2038 L HN 0.597 nan 8.230 nan 0.000 0.447 2039 E N -0.261 119.948 120.200 0.015 0.000 2.251 2039 E HA 0.153 4.504 4.350 0.001 0.000 0.194 2039 E C 2.122 178.726 176.600 0.007 0.000 0.964 2039 E CA 0.830 57.235 56.400 0.008 0.000 0.868 2039 E CB -0.186 29.516 29.700 0.002 0.000 0.828 2039 E HN 0.465 nan 8.360 nan 0.000 0.481 2040 A N 0.876 123.709 122.820 0.022 0.000 1.930 2040 A HA 0.442 4.763 4.320 0.001 0.000 0.215 2040 A C 2.734 180.349 177.584 0.052 0.000 1.176 2040 A CA 1.836 53.890 52.037 0.029 0.000 0.632 2040 A CB -0.486 18.567 19.000 0.088 0.000 0.819 2040 A HN 0.810 nan 8.150 nan 0.000 0.445 2041 A N -0.320 122.541 122.820 0.068 0.000 1.841 2041 A HA 0.068 4.388 4.320 0.001 0.000 0.214 2041 A C 2.184 179.812 177.584 0.073 0.000 1.195 2041 A CA 2.553 54.643 52.037 0.088 0.000 0.611 2041 A CB -1.341 17.706 19.000 0.077 0.000 0.835 2041 A HN 0.793 nan 8.150 nan 0.000 0.443 2042 E N -0.651 119.579 120.200 0.050 0.000 2.208 2042 E HA -0.303 4.048 4.350 0.001 0.000 0.202 2042 E C 2.102 178.725 176.600 0.038 0.000 1.014 2042 E CA 3.207 59.632 56.400 0.043 0.000 0.819 2042 E CB -1.465 28.252 29.700 0.027 0.000 0.735 2042 E HN 0.926 nan 8.360 nan 0.000 0.469 2043 K N -0.010 120.401 120.400 0.018 0.000 2.103 2043 K HA 0.317 4.638 4.320 0.001 0.000 0.204 2043 K C 2.330 178.934 176.600 0.007 0.000 1.052 2043 K CA 1.209 57.488 56.287 -0.014 0.000 0.945 2043 K CB -0.433 32.022 32.500 -0.076 0.000 0.722 2043 K HN 0.459 nan 8.250 nan 0.000 0.443 2044 L N -0.295 120.958 121.223 0.050 0.000 2.270 2044 L HA 0.124 4.465 4.340 0.001 0.000 0.210 2044 L C 2.877 179.839 176.870 0.154 0.000 1.104 2044 L CA 0.761 55.668 54.840 0.112 0.000 0.804 2044 L CB 0.014 42.178 42.059 0.176 0.000 0.937 2044 L HN 0.481 nan 8.230 nan 0.000 0.450 2045 G N -1.341 107.537 108.800 0.131 0.000 2.484 2045 G HA2 -0.151 3.809 3.960 0.001 0.000 0.218 2045 G HA3 -0.151 3.809 3.960 0.001 0.000 0.218 2045 G C 1.469 176.469 174.900 0.167 0.000 1.130 2045 G CA 0.669 45.847 45.100 0.131 0.000 0.784 2045 G HN 0.322 nan 8.290 nan 0.000 0.543 2046 S N -0.470 115.318 115.700 0.147 0.000 2.539 2046 S HA 0.181 4.652 4.470 0.001 0.000 0.221 2046 S C 1.211 175.887 174.600 0.128 0.000 0.987 2046 S CA -0.439 57.846 58.200 0.141 0.000 0.929 2046 S CB 0.161 63.406 63.200 0.075 0.000 0.832 2046 S HN 0.429 nan 8.310 nan 0.000 0.492 2047 N N 0.525 119.308 118.700 0.138 0.000 2.143 2047 N HA 0.043 4.784 4.740 0.001 0.000 0.229 2047 N C 0.931 176.467 175.510 0.043 0.000 1.294 2047 N CA 0.169 53.250 53.050 0.052 0.000 0.883 2047 N CB 0.475 38.978 38.487 0.027 0.000 1.148 2047 N HN 0.597 nan 8.380 nan 0.000 0.511 2048 H N 0.391 119.499 119.070 0.063 0.000 2.321 2048 H HA -0.099 4.458 4.556 0.001 0.000 0.295 2048 H C 1.576 176.946 175.328 0.070 0.000 1.102 2048 H CA 1.686 57.783 56.048 0.081 0.000 1.266 2048 H CB -0.035 29.780 29.762 0.087 0.000 1.363 2048 H HN 0.036 nan 8.280 nan 0.000 0.492 2049 E N 0.466 120.324 120.200 -0.569 0.000 2.152 2049 E HA 0.053 4.404 4.350 0.001 0.000 0.192 2049 E C 2.387 178.891 176.600 -0.159 0.000 0.983 2049 E CA 1.011 57.221 56.400 -0.317 0.000 0.818 2049 E CB -0.180 29.291 29.700 -0.382 0.000 0.758 2049 E HN 0.628 nan 8.360 nan 0.000 0.467 2050 A N 0.090 122.831 122.820 -0.132 0.000 1.874 2050 A HA -0.089 4.231 4.320 0.001 0.000 0.214 2050 A C 2.300 179.878 177.584 -0.010 0.000 1.189 2050 A CA 1.429 53.427 52.037 -0.065 0.000 0.615 2050 A CB -0.567 18.403 19.000 -0.050 0.000 0.830 2050 A HN 0.234 nan 8.150 nan 0.000 0.443 2051 V N -3.331 116.600 119.914 0.028 0.000 3.129 2051 V HA 0.024 4.144 4.120 0.001 0.000 0.259 2051 V C 1.920 178.096 176.094 0.136 0.000 1.116 2051 V CA 1.419 63.771 62.300 0.087 0.000 1.127 2051 V CB -0.366 31.518 31.823 0.101 0.000 0.742 2051 V HN 0.128 nan 8.190 nan 0.000 0.474 2052 V N 0.562 120.535 119.914 0.098 0.000 2.725 2052 V HA 0.020 4.141 4.120 0.001 0.000 0.247 2052 V C 2.519 178.634 176.094 0.036 0.000 1.058 2052 V CA 1.924 64.296 62.300 0.121 0.000 1.080 2052 V CB 0.214 32.113 31.823 0.126 0.000 0.713 2052 V HN 0.634 nan 8.190 nan 0.000 0.465 2053 K N 0.529 120.887 120.400 -0.069 0.000 2.243 2053 K HA -0.044 4.277 4.320 0.001 0.000 0.201 2053 K C 1.858 178.391 176.600 -0.111 0.000 1.051 2053 K CA 1.267 57.410 56.287 -0.240 0.000 0.970 2053 K CB -0.143 32.162 32.500 -0.326 0.000 0.755 2053 K HN 0.463 nan 8.250 nan 0.000 0.465 2054 E N 0.049 120.261 120.200 0.019 0.000 2.051 2054 E HA -0.170 4.180 4.350 0.001 0.000 0.192 2054 E C 1.936 178.617 176.600 0.136 0.000 0.991 2054 E CA 1.158 57.626 56.400 0.114 0.000 0.799 2054 E CB -0.217 29.644 29.700 0.268 0.000 0.748 2054 E HN 0.437 nan 8.360 nan 0.000 0.449 2055 A N 1.283 124.262 122.820 0.265 0.000 1.917 2055 A HA -0.193 4.128 4.320 0.001 0.000 0.219 2055 A C 2.406 179.943 177.584 -0.078 0.000 1.182 2055 A CA 2.069 54.236 52.037 0.217 0.000 0.633 2055 A CB -1.272 17.822 19.000 0.155 0.000 0.819 2055 A HN 0.388 nan 8.150 nan 0.000 0.448 2056 G N -0.395 108.382 108.800 -0.039 0.000 2.433 2056 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 2056 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 2056 G C 1.190 176.057 174.900 -0.055 0.000 1.186 2056 G CA 1.173 46.262 45.100 -0.018 0.000 0.779 2056 G HN 0.464 nan 8.290 nan 0.000 0.543 2057 D N 1.007 121.434 120.400 0.045 0.000 2.149 2057 D HA -0.060 4.581 4.640 0.001 0.000 0.198 2057 D C 2.775 179.006 176.300 -0.116 0.000 0.990 2057 D CA 1.280 55.316 54.000 0.060 0.000 0.839 2057 D CB -0.361 40.431 40.800 -0.012 0.000 0.948 2057 D HN 0.319 nan 8.370 nan 0.000 0.460 2058 A N 0.583 123.179 122.820 -0.375 0.000 2.014 2058 A HA -0.127 4.194 4.320 0.001 0.000 0.218 2058 A C 2.461 179.849 177.584 -0.327 0.000 1.163 2058 A CA 1.360 53.057 52.037 -0.567 0.000 0.652 2058 A CB -0.741 17.351 19.000 -1.513 0.000 0.808 2058 A HN 0.508 nan 8.150 nan 0.000 0.449 2059 C N -2.642 116.460 119.300 -0.330 0.000 2.481 2059 C HA 0.218 4.678 4.460 0.001 0.000 0.275 2059 C C 2.008 176.864 174.990 -0.224 0.000 1.419 2059 C CA 0.244 59.078 59.018 -0.307 0.000 1.773 2059 C CB -1.589 25.848 27.740 -0.504 0.000 1.862 2059 C HN 0.407 nan 8.230 nan 0.000 0.530 2060 F N 1.280 121.188 119.950 -0.071 0.000 2.569 2060 F HA 0.177 4.705 4.527 0.001 0.000 0.295 2060 F C 2.825 178.587 175.800 -0.064 0.000 1.115 2060 F CA 1.061 59.024 58.000 -0.061 0.000 1.450 2060 F CB -0.888 38.075 39.000 -0.062 0.000 1.107 2060 F HN 0.249 nan 8.300 nan 0.000 0.563 2061 S N -0.447 115.290 115.700 0.062 0.000 2.423 2061 S HA -0.140 4.331 4.470 0.001 0.000 0.231 2061 S C 2.188 176.758 174.600 -0.051 0.000 1.014 2061 S CA 1.219 59.412 58.200 -0.012 0.000 0.965 2061 S CB -0.078 63.075 63.200 -0.077 0.000 0.785 2061 S HN 0.289 nan 8.310 nan 0.000 0.495 2062 K N -0.871 119.475 120.400 -0.090 0.000 2.276 2062 K HA 0.106 4.427 4.320 0.001 0.000 0.198 2062 K C -0.482 175.841 176.600 -0.462 0.000 1.052 2062 K CA 0.458 56.564 56.287 -0.302 0.000 0.984 2062 K CB 0.281 32.534 32.500 -0.413 0.000 0.836 2062 K HN 0.403 nan 8.250 nan 0.000 0.490 2063 Y N -0.270 120.017 120.300 -0.023 0.000 2.638 2063 Y HA 0.270 4.820 4.550 0.001 0.000 0.367 2063 Y C 0.961 176.791 175.900 -0.117 0.000 1.001 2063 Y CA -0.691 57.320 58.100 -0.149 0.000 1.133 2063 Y CB 1.107 39.384 38.460 -0.305 0.000 1.199 2063 Y HN 0.006 nan 8.280 nan 0.000 0.642 2064 G N -0.448 108.393 108.800 0.068 0.000 2.920 2064 G HA2 -0.171 3.790 3.960 0.001 0.000 0.208 2064 G HA3 -0.171 3.790 3.960 0.001 0.000 0.208 2064 G C 0.902 175.827 174.900 0.041 0.000 1.159 2064 G CA 0.070 45.192 45.100 0.037 0.000 0.784 2064 G HN 0.760 nan 8.290 nan 0.000 0.535 2065 Y N -1.418 118.910 120.300 0.046 0.000 2.529 2065 Y HA 0.280 4.830 4.550 0.001 0.000 0.290 2065 Y C 1.724 177.628 175.900 0.008 0.000 1.177 2065 Y CA -0.369 57.744 58.100 0.021 0.000 1.305 2065 Y CB -0.234 38.250 38.460 0.040 0.000 1.047 2065 Y HN 0.010 nan 8.280 nan 0.000 0.522 2066 N N 1.266 119.896 118.700 -0.117 0.000 2.461 2066 N HA -0.043 4.698 4.740 0.001 0.000 0.188 2066 N C 1.433 176.855 175.510 -0.146 0.000 1.134 2066 N CA 0.984 53.953 53.050 -0.135 0.000 0.878 2066 N CB 0.144 38.546 38.487 -0.141 0.000 0.972 2066 N HN 0.687 nan 8.380 nan 0.000 0.456 2067 K N 0.674 120.984 120.400 -0.150 0.000 2.437 2067 K HA 0.102 4.423 4.320 0.001 0.000 0.198 2067 K C 0.473 177.028 176.600 -0.076 0.000 1.024 2067 K CA 0.025 56.217 56.287 -0.159 0.000 1.148 2067 K CB -0.285 32.105 32.500 -0.183 0.000 0.860 2067 K HN 0.150 nan 8.250 nan 0.000 0.515 2068 N N 1.190 119.873 118.700 -0.028 0.000 2.492 2068 N HA 0.351 5.091 4.740 0.001 0.000 0.289 2068 N C -2.817 172.691 175.510 -0.003 0.000 1.133 2068 N CA -2.242 50.809 53.050 0.001 0.000 0.961 2068 N CB 1.148 39.662 38.487 0.045 0.000 1.186 2068 N HN -0.072 nan 8.380 nan 0.000 0.493 2069 P HA -0.028 nan 4.420 nan 0.000 0.266 2069 P C 0.779 178.080 177.300 0.001 0.000 1.180 2069 P CA 0.908 64.005 63.100 -0.006 0.000 0.765 2069 P CB 0.231 31.928 31.700 -0.005 0.000 0.806 2070 G N 0.600 109.397 108.800 -0.006 0.000 2.233 2070 G HA2 -0.259 3.702 3.960 0.001 0.000 0.270 2070 G HA3 -0.259 3.702 3.960 0.001 0.000 0.270 2070 G C 0.315 175.216 174.900 0.001 0.000 1.011 2070 G CA 0.263 45.362 45.100 -0.002 0.000 0.762 2070 G HN 0.566 nan 8.290 nan 0.000 0.511 2071 E N -1.749 118.447 120.200 -0.007 0.000 2.639 2071 E HA 0.700 5.051 4.350 0.001 0.000 0.219 2071 E C 1.558 178.135 176.600 -0.039 0.000 0.800 2071 E CA -0.217 56.179 56.400 -0.008 0.000 1.002 2071 E CB 0.625 30.333 29.700 0.012 0.000 1.621 2071 E HN 0.373 nan 8.360 nan 0.000 0.396 2072 A N -0.228 122.558 122.820 -0.056 0.000 2.081 2072 A HA 0.157 4.477 4.320 0.001 0.000 0.214 2072 A C 1.245 178.765 177.584 -0.106 0.000 1.158 2072 A CA 1.154 53.144 52.037 -0.080 0.000 0.724 2072 A CB -0.032 18.913 19.000 -0.091 0.000 0.826 2072 A HN 0.403 nan 8.150 nan 0.000 0.463 2073 G N 0.437 109.158 108.800 -0.131 0.000 4.486 2073 G HA2 0.417 4.377 3.960 0.001 0.000 0.306 2073 G HA3 0.417 4.377 3.960 0.001 0.000 0.306 2073 G C 0.452 175.233 174.900 -0.199 0.000 1.331 2073 G CA 0.400 45.365 45.100 -0.225 0.000 1.113 2073 G HN 0.660 nan 8.290 nan 0.000 0.594 2074 E N 0.783 120.906 120.200 -0.128 0.000 2.041 2074 E HA 0.022 4.373 4.350 0.001 0.000 0.202 2074 E C 0.611 177.157 176.600 -0.089 0.000 0.945 2074 E CA -0.123 56.220 56.400 -0.094 0.000 0.878 2074 E CB -0.343 29.320 29.700 -0.061 0.000 0.886 2074 E HN 0.305 nan 8.360 nan 0.000 0.487 2075 N N 0.784 119.442 118.700 -0.070 0.000 2.483 2075 N HA -0.068 4.672 4.740 0.001 0.000 0.269 2075 N C 0.552 176.023 175.510 -0.065 0.000 1.209 2075 N CA -0.384 52.631 53.050 -0.058 0.000 0.969 2075 N CB 0.751 39.214 38.487 -0.040 0.000 1.173 2075 N HN 0.172 nan 8.380 nan 0.000 0.475 2076 Q N 0.075 119.844 119.800 -0.050 0.000 2.268 2076 Q HA -0.260 4.081 4.340 0.001 0.000 0.210 2076 Q C 1.097 177.076 176.000 -0.036 0.000 0.988 2076 Q CA 1.782 57.561 55.803 -0.040 0.000 0.883 2076 Q CB -0.276 28.449 28.738 -0.021 0.000 0.911 2076 Q HN 0.806 nan 8.270 nan 0.000 0.430 2077 E N -0.644 119.534 120.200 -0.036 0.000 2.015 2077 E HA -0.177 4.173 4.350 0.001 0.000 0.191 2077 E C 1.835 178.403 176.600 -0.052 0.000 0.991 2077 E CA 1.176 57.558 56.400 -0.031 0.000 0.802 2077 E CB 0.004 29.689 29.700 -0.024 0.000 0.759 2077 E HN 0.131 nan 8.360 nan 0.000 0.447 2078 K N 0.857 121.216 120.400 -0.069 0.000 2.089 2078 K HA -0.162 4.159 4.320 0.001 0.000 0.210 2078 K C 1.885 178.399 176.600 -0.143 0.000 1.048 2078 K CA 1.185 57.415 56.287 -0.095 0.000 0.926 2078 K CB -0.434 32.009 32.500 -0.095 0.000 0.714 2078 K HN 0.213 nan 8.250 nan 0.000 0.448 2079 I N 0.644 121.117 120.570 -0.163 0.000 2.567 2079 I HA -0.254 3.917 4.170 0.001 0.000 0.257 2079 I C 2.201 178.138 176.117 -0.300 0.000 1.184 2079 I CA 0.908 62.049 61.300 -0.266 0.000 1.451 2079 I CB -0.292 37.579 38.000 -0.215 0.000 1.089 2079 I HN 0.304 nan 8.210 nan 0.000 0.441 2080 N N 1.305 119.937 118.700 -0.113 0.000 2.220 2080 N HA -0.112 4.629 4.740 0.001 0.000 0.182 2080 N C 1.713 177.198 175.510 -0.043 0.000 1.023 2080 N CA 0.851 53.897 53.050 -0.007 0.000 0.856 2080 N CB 0.205 38.709 38.487 0.029 0.000 0.997 2080 N HN 0.324 nan 8.380 nan 0.000 0.429 2081 K N 0.350 120.704 120.400 -0.076 0.000 2.209 2081 K HA -0.098 4.222 4.320 0.001 0.000 0.204 2081 K C 2.264 178.786 176.600 -0.129 0.000 1.048 2081 K CA 0.730 56.970 56.287 -0.078 0.000 0.940 2081 K CB -0.154 32.307 32.500 -0.065 0.000 0.729 2081 K HN 0.263 nan 8.250 nan 0.000 0.451 2082 C N 0.416 119.591 119.300 -0.208 0.000 2.476 2082 C HA -0.085 4.375 4.460 0.001 0.000 0.278 2082 C C 2.378 177.227 174.990 -0.236 0.000 1.274 2082 C CA 0.409 59.251 59.018 -0.295 0.000 1.713 2082 C CB -0.827 26.706 27.740 -0.345 0.000 2.039 2082 C HN 0.472 nan 8.230 nan 0.000 0.484 2083 Y N 0.180 120.438 120.300 -0.071 0.000 2.373 2083 Y HA -0.017 4.533 4.550 0.001 0.000 0.293 2083 Y C 2.870 178.724 175.900 -0.078 0.000 1.129 2083 Y CA 1.143 59.206 58.100 -0.061 0.000 1.226 2083 Y CB -0.457 37.995 38.460 -0.014 0.000 1.000 2083 Y HN 0.266 nan 8.280 nan 0.000 0.549 2084 R N 0.784 121.293 120.500 0.015 0.000 2.083 2084 R HA -0.195 4.146 4.340 0.001 0.000 0.237 2084 R C 1.354 177.479 176.300 -0.293 0.000 1.137 2084 R CA 2.200 58.209 56.100 -0.152 0.000 0.951 2084 R CB -0.277 29.930 30.300 -0.154 0.000 0.851 2084 R HN 0.296 nan 8.270 nan 0.000 0.434 2085 D N 0.075 120.373 120.400 -0.169 0.000 2.218 2085 D HA -0.132 4.508 4.640 0.001 0.000 0.204 2085 D C 1.632 177.931 176.300 -0.003 0.000 0.976 2085 D CA 1.062 54.995 54.000 -0.111 0.000 0.853 2085 D CB -0.024 40.761 40.800 -0.026 0.000 0.939 2085 D HN 0.364 nan 8.370 nan 0.000 0.481 2086 I N 0.064 120.675 120.570 0.068 0.000 3.251 2086 I HA -0.084 4.087 4.170 0.001 0.000 0.277 2086 I C 1.628 177.902 176.117 0.262 0.000 1.268 2086 I CA 0.578 62.033 61.300 0.257 0.000 1.449 2086 I CB 0.053 38.149 38.000 0.160 0.000 1.083 2086 I HN -0.096 nan 8.210 nan 0.000 0.464 2087 D N -0.182 120.287 120.400 0.114 0.000 2.277 2087 D HA -0.159 4.482 4.640 0.001 0.000 0.209 2087 D C 2.151 178.571 176.300 0.200 0.000 0.970 2087 D CA 1.046 55.127 54.000 0.136 0.000 0.874 2087 D CB 0.104 40.958 40.800 0.089 0.000 0.982 2087 D HN 0.185 nan 8.370 nan 0.000 0.504 2088 H N -0.604 118.575 119.070 0.181 0.000 2.326 2088 H HA -0.051 4.506 4.556 0.001 0.000 0.301 2088 H C 1.477 176.959 175.328 0.256 0.000 1.081 2088 H CA 1.185 57.339 56.048 0.176 0.000 1.334 2088 H CB -0.759 29.120 29.762 0.196 0.000 1.385 2088 H HN 0.232 nan 8.280 nan 0.000 0.504 2089 Y N 0.232 120.663 120.300 0.219 0.000 2.207 2089 Y HA -0.150 4.400 4.550 0.001 0.000 0.287 2089 Y C 2.496 178.364 175.900 -0.053 0.000 1.156 2089 Y CA 0.901 59.042 58.100 0.068 0.000 1.182 2089 Y CB -0.188 38.343 38.460 0.118 0.000 0.979 2089 Y HN 0.131 nan 8.280 nan 0.000 0.521 2090 M N -0.985 118.750 119.600 0.226 0.000 2.514 2090 M HA -0.013 4.468 4.480 0.001 0.000 0.258 2090 M C 2.114 178.475 176.300 0.102 0.000 1.119 2090 M CA 0.817 56.206 55.300 0.149 0.000 1.111 2090 M CB -0.539 32.235 32.600 0.290 0.000 1.390 2090 M HN 0.222 nan 8.290 nan 0.000 0.475 2091 R N 0.264 120.801 120.500 0.061 0.000 2.200 2091 R HA -0.047 4.294 4.340 0.001 0.000 0.208 2091 R C 1.142 177.227 176.300 -0.359 0.000 1.033 2091 R CA 0.705 56.739 56.100 -0.111 0.000 1.000 2091 R CB 0.067 30.273 30.300 -0.157 0.000 0.906 2091 R HN 0.172 nan 8.270 nan 0.000 0.462 2092 L N 0.863 121.970 121.223 -0.193 0.000 2.599 2092 L HA 0.089 4.429 4.340 0.001 0.000 0.230 2092 L C 1.380 178.228 176.870 -0.035 0.000 1.141 2092 L CA 0.621 55.379 54.840 -0.135 0.000 0.877 2092 L CB 0.202 42.265 42.059 0.006 0.000 1.009 2092 L HN 0.190 nan 8.230 nan 0.000 0.447 2093 I N -0.356 120.200 120.570 -0.024 0.000 2.810 2093 I HA -0.066 4.104 4.170 0.001 0.000 0.262 2093 I C 2.156 178.323 176.117 0.085 0.000 1.131 2093 I CA 0.590 61.890 61.300 0.001 0.000 1.453 2093 I CB -0.199 37.786 38.000 -0.025 0.000 1.161 2093 I HN 0.389 nan 8.210 nan 0.000 0.444 2094 N N -0.198 118.587 118.700 0.143 0.000 2.459 2094 N HA -0.214 4.526 4.740 0.001 0.000 0.181 2094 N C 1.638 177.318 175.510 0.283 0.000 1.046 2094 N CA 1.078 54.245 53.050 0.194 0.000 0.904 2094 N CB -0.305 38.302 38.487 0.200 0.000 0.964 2094 N HN 0.263 nan 8.380 nan 0.000 0.444 2095 Y N 1.880 122.206 120.300 0.043 0.000 2.220 2095 Y HA 0.035 4.586 4.550 0.001 0.000 0.291 2095 Y C 2.648 178.531 175.900 -0.028 0.000 1.129 2095 Y CA 0.632 58.758 58.100 0.042 0.000 1.161 2095 Y CB -0.756 37.768 38.460 0.106 0.000 0.997 2095 Y HN 0.091 nan 8.280 nan 0.000 0.522 2096 T N 0.003 114.616 114.554 0.099 0.000 3.055 2096 T HA -0.007 4.344 4.350 0.001 0.000 0.265 2096 T C 1.398 176.076 174.700 -0.036 0.000 1.111 2096 T CA 0.384 62.460 62.100 -0.039 0.000 1.118 2096 T CB -0.221 68.578 68.868 -0.114 0.000 0.909 2096 T HN -0.052 nan 8.240 nan 0.000 0.501 2097 L N 1.493 122.726 121.223 0.016 0.000 2.599 2097 L HA 0.193 4.534 4.340 0.001 0.000 0.230 2097 L C 1.747 178.623 176.870 0.009 0.000 1.141 2097 L CA 0.717 55.565 54.840 0.013 0.000 0.877 2097 L CB -0.222 41.866 42.059 0.048 0.000 1.009 2097 L HN 0.239 nan 8.230 nan 0.000 0.447 2098 V N -6.425 113.490 119.914 0.002 0.000 3.398 2098 V HA 0.297 4.418 4.120 0.001 0.000 0.298 2098 V C 1.058 177.130 176.094 -0.037 0.000 1.496 2098 V CA 0.171 62.462 62.300 -0.016 0.000 1.044 2098 V CB 0.604 32.417 31.823 -0.017 0.000 0.880 2098 V HN -0.050 nan 8.190 nan 0.000 0.443 2099 V N 0.084 119.970 119.914 -0.047 0.000 3.485 2099 V HA 0.682 4.803 4.120 0.001 0.000 0.280 2099 V C 1.500 177.552 176.094 -0.069 0.000 1.495 2099 V CA 1.573 63.837 62.300 -0.060 0.000 1.018 2099 V CB 0.578 32.358 31.823 -0.073 0.000 0.818 2099 V HN 0.948 nan 8.190 nan 0.000 0.436 2100 G N 0.574 109.330 108.800 -0.074 0.000 4.045 2100 G HA2 -0.158 3.802 3.960 0.001 0.000 0.261 2100 G HA3 -0.158 3.802 3.960 0.001 0.000 0.261 2100 G C 0.743 175.571 174.900 -0.121 0.000 1.772 2100 G CA 0.025 45.075 45.100 -0.083 0.000 1.264 2100 G HN 1.420 nan 8.290 nan 0.000 0.609 2101 G N 0.783 109.505 108.800 -0.130 0.000 2.406 2101 G HA2 0.524 4.485 3.960 0.001 0.000 0.251 2101 G HA3 0.524 4.485 3.960 0.001 0.000 0.251 2101 G C 1.053 175.818 174.900 -0.225 0.000 1.271 2101 G CA 1.369 46.368 45.100 -0.168 0.000 0.859 2101 G HN 1.712 nan 8.290 nan 0.000 0.540 2102 T N 0.328 114.691 114.554 -0.317 0.000 3.565 2102 T HA 0.167 4.517 4.350 0.001 0.000 0.248 2102 T C 1.951 176.475 174.700 -0.292 0.000 1.033 2102 T CA 0.412 62.275 62.100 -0.394 0.000 0.952 2102 T CB 0.035 68.432 68.868 -0.785 0.000 1.072 2102 T HN 0.528 nan 8.240 nan 0.000 0.609 2103 G N 2.516 111.160 108.800 -0.260 0.000 2.446 2103 G HA2 -0.112 3.849 3.960 0.001 0.000 0.217 2103 G HA3 -0.112 3.849 3.960 0.001 0.000 0.217 2103 G C -0.621 174.055 174.900 -0.373 0.000 1.168 2103 G CA 0.453 45.408 45.100 -0.243 0.000 0.771 2103 G HN 0.458 nan 8.290 nan 0.000 0.551 2104 P HA -0.158 nan 4.420 nan 0.000 0.219 2104 P C 2.104 179.036 177.300 -0.614 0.000 1.161 2104 P CA 0.892 63.324 63.100 -1.115 0.000 0.909 2104 P CB -0.098 30.804 31.700 -1.331 0.000 0.793 2105 L N -0.031 121.001 121.223 -0.319 0.000 1.951 2105 L HA -0.221 4.119 4.340 0.001 0.000 0.222 2105 L C 1.337 178.148 176.870 -0.099 0.000 1.078 2105 L CA 2.338 57.093 54.840 -0.142 0.000 0.778 2105 L CB -2.075 39.981 42.059 -0.005 0.000 0.893 2105 L HN 0.066 nan 8.230 nan 0.000 0.436 2106 D N -1.475 118.886 120.400 -0.065 0.000 2.352 2106 D HA -0.077 4.564 4.640 0.001 0.000 0.232 2106 D C 1.711 177.982 176.300 -0.048 0.000 1.055 2106 D CA 0.413 54.377 54.000 -0.060 0.000 0.891 2106 D CB 0.121 40.900 40.800 -0.035 0.000 0.897 2106 D HN 0.639 nan 8.370 nan 0.000 0.529 2107 E N -0.706 119.455 120.200 -0.066 0.000 2.378 2107 E HA -0.050 4.301 4.350 0.001 0.000 0.200 2107 E C 0.953 177.650 176.600 0.160 0.000 0.882 2107 E CA -0.279 56.115 56.400 -0.008 0.000 1.061 2107 E CB -0.400 29.237 29.700 -0.105 0.000 1.049 2107 E HN 0.080 nan 8.360 nan 0.000 0.494 2108 W N 1.670 122.973 121.300 0.003 0.000 2.519 2108 W HA 0.317 4.978 4.660 0.001 0.000 0.266 2108 W C 0.878 177.404 176.519 0.011 0.000 1.253 2108 W CA 1.479 58.830 57.345 0.011 0.000 1.274 2108 W CB 0.170 29.642 29.460 0.021 0.000 1.114 2108 W HN 0.344 nan 8.180 nan 0.000 0.596 2109 G N -0.810 108.114 108.800 0.205 0.000 4.003 2109 G HA2 0.165 4.126 3.960 0.001 0.000 0.234 2109 G HA3 0.165 4.126 3.960 0.001 0.000 0.234 2109 G C -0.106 174.816 174.900 0.037 0.000 3.841 2109 G CA -0.477 44.697 45.100 0.125 0.000 0.584 2109 G HN 0.114 nan 8.290 nan 0.000 0.240 2110 I N -0.421 120.136 120.570 -0.021 0.000 4.983 2110 I HA 0.190 4.361 4.170 0.001 0.000 0.346 2110 I C 1.661 177.719 176.117 -0.099 0.000 1.261 2110 I CA 0.269 61.507 61.300 -0.103 0.000 1.406 2110 I CB 0.955 38.868 38.000 -0.146 0.000 1.529 2110 I HN 0.321 nan 8.210 nan 0.000 0.524 2111 A N 0.987 123.774 122.820 -0.055 0.000 2.840 2111 A HA 0.598 4.919 4.320 0.001 0.000 0.269 2111 A C 1.075 178.636 177.584 -0.038 0.000 1.439 2111 A CA 0.701 52.709 52.037 -0.048 0.000 1.083 2111 A CB -0.999 17.984 19.000 -0.028 0.000 1.019 2111 A HN 0.512 nan 8.150 nan 0.000 0.607 2112 G N -2.501 106.265 108.800 -0.057 0.000 4.251 2112 G HA2 0.212 4.173 3.960 0.001 0.000 0.221 2112 G HA3 0.212 4.173 3.960 0.001 0.000 0.221 2112 G C 0.861 175.717 174.900 -0.072 0.000 0.836 2112 G CA 0.306 45.379 45.100 -0.046 0.000 1.033 2112 G HN 0.868 nan 8.290 nan 0.000 0.759 2113 A N 0.607 123.341 122.820 -0.145 0.000 1.968 2113 A HA 0.217 4.538 4.320 0.001 0.000 0.217 2113 A C 2.046 179.360 177.584 -0.451 0.000 1.169 2113 A CA 1.717 53.576 52.037 -0.298 0.000 0.638 2113 A CB -0.234 18.540 19.000 -0.376 0.000 0.812 2113 A HN 0.271 nan 8.150 nan 0.000 0.446 2114 R N -0.333 119.991 120.500 -0.293 0.000 2.276 2114 R HA -0.003 4.337 4.340 0.001 0.000 0.203 2114 R C 1.668 177.946 176.300 -0.038 0.000 1.017 2114 R CA 0.647 56.638 56.100 -0.180 0.000 1.010 2114 R CB 0.031 30.256 30.300 -0.125 0.000 0.900 2114 R HN 0.580 nan 8.270 nan 0.000 0.469 2115 E N -0.020 120.159 120.200 -0.036 0.000 2.015 2115 E HA -0.143 4.208 4.350 0.001 0.000 0.191 2115 E C 1.889 178.522 176.600 0.055 0.000 0.991 2115 E CA 1.296 57.702 56.400 0.010 0.000 0.802 2115 E CB -0.158 29.544 29.700 0.002 0.000 0.759 2115 E HN 0.120 nan 8.360 nan 0.000 0.447 2116 V N 1.064 121.026 119.914 0.080 0.000 2.759 2116 V HA -0.196 3.924 4.120 0.001 0.000 0.256 2116 V C 1.969 178.202 176.094 0.231 0.000 1.080 2116 V CA 1.228 63.611 62.300 0.138 0.000 1.101 2116 V CB -0.627 31.288 31.823 0.153 0.000 0.698 2116 V HN 0.178 nan 8.190 nan 0.000 0.477 2117 Y N 0.530 120.805 120.300 -0.041 0.000 2.286 2117 Y HA 0.033 4.584 4.550 0.001 0.000 0.293 2117 Y C 2.554 178.443 175.900 -0.018 0.000 1.124 2117 Y CA 0.728 58.792 58.100 -0.060 0.000 1.178 2117 Y CB -0.359 38.006 38.460 -0.158 0.000 1.010 2117 Y HN 0.153 nan 8.280 nan 0.000 0.536 2118 R N -1.095 119.496 120.500 0.151 0.000 2.275 2118 R HA -0.010 4.330 4.340 0.001 0.000 0.199 2118 R C 1.636 177.972 176.300 0.060 0.000 0.989 2118 R CA 1.279 57.429 56.100 0.084 0.000 1.016 2118 R CB -0.135 30.200 30.300 0.058 0.000 0.918 2118 R HN 0.238 nan 8.270 nan 0.000 0.473 2119 T N 0.651 115.243 114.554 0.062 0.000 2.939 2119 T HA 0.081 4.432 4.350 0.001 0.000 0.254 2119 T C 1.685 176.405 174.700 0.035 0.000 1.041 2119 T CA 0.561 62.688 62.100 0.044 0.000 1.142 2119 T CB 0.141 69.037 68.868 0.045 0.000 0.874 2119 T HN 0.089 nan 8.240 nan 0.000 0.452 2120 L N 0.983 122.227 121.223 0.034 0.000 2.509 2120 L HA 0.250 4.591 4.340 0.001 0.000 0.222 2120 L C 0.483 177.359 176.870 0.009 0.000 1.123 2120 L CA -0.035 54.813 54.840 0.014 0.000 0.856 2120 L CB -0.362 41.696 42.059 -0.001 0.000 0.985 2120 L HN 0.281 nan 8.230 nan 0.000 0.456 2121 N N 1.166 119.880 118.700 0.023 0.000 2.688 2121 N HA -0.151 4.590 4.740 0.001 0.000 0.261 2121 N C -1.367 174.151 175.510 0.013 0.000 1.116 2121 N CA 0.256 53.321 53.050 0.026 0.000 0.689 2121 N CB -0.807 37.694 38.487 0.024 0.000 0.882 2121 N HN -0.064 nan 8.380 nan 0.000 0.554 2122 L N 1.981 123.216 121.223 0.020 0.000 2.277 2122 L HA 0.531 4.872 4.340 0.001 0.000 0.284 2122 L C -1.688 175.250 176.870 0.113 0.000 1.028 2122 L CA -1.788 53.071 54.840 0.031 0.000 0.835 2122 L CB 0.397 42.452 42.059 -0.005 0.000 1.215 2122 L HN 0.145 nan 8.230 nan 0.000 0.425 2123 P HA 0.052 nan 4.420 nan 0.000 0.258 2123 P C 0.863 178.223 177.300 0.100 0.000 1.172 2123 P CA 0.468 63.567 63.100 -0.002 0.000 0.762 2123 P CB 0.670 32.288 31.700 -0.137 0.000 0.764 2124 S N 3.123 118.913 115.700 0.150 0.000 2.419 2124 S HA -0.165 4.306 4.470 0.001 0.000 0.233 2124 S C 1.926 176.596 174.600 0.116 0.000 1.016 2124 S CA 1.263 59.612 58.200 0.248 0.000 0.974 2124 S CB -0.434 62.859 63.200 0.155 0.000 0.786 2124 S HN 0.599 nan 8.310 nan 0.000 0.492 2125 A N 1.407 124.176 122.820 -0.084 0.000 2.024 2125 A HA 0.060 4.381 4.320 0.001 0.000 0.220 2125 A C 2.255 179.627 177.584 -0.353 0.000 1.164 2125 A CA 1.590 53.477 52.037 -0.250 0.000 0.643 2125 A CB -0.784 17.880 19.000 -0.560 0.000 0.806 2125 A HN 0.530 nan 8.150 nan 0.000 0.451 2126 A N -2.055 120.532 122.820 -0.389 0.000 2.067 2126 A HA 0.113 4.434 4.320 0.001 0.000 0.217 2126 A C 1.794 179.061 177.584 -0.528 0.000 1.156 2126 A CA 1.059 52.788 52.037 -0.513 0.000 0.683 2126 A CB -0.503 18.150 19.000 -0.579 0.000 0.808 2126 A HN 0.599 nan 8.150 nan 0.000 0.455 2127 Y N -1.172 119.047 120.300 -0.136 0.000 2.478 2127 Y HA 0.280 4.831 4.550 0.001 0.000 0.261 2127 Y C 1.838 177.766 175.900 0.048 0.000 1.127 2127 Y CA 0.027 58.140 58.100 0.022 0.000 1.288 2127 Y CB 0.004 38.632 38.460 0.279 0.000 1.084 2127 Y HN 0.200 nan 8.280 nan 0.000 0.530 2128 I N -0.667 119.964 120.570 0.102 0.000 2.490 2128 I HA -0.140 4.030 4.170 0.001 0.000 0.234 2128 I C 2.507 178.616 176.117 -0.013 0.000 1.066 2128 I CA 0.917 62.278 61.300 0.100 0.000 1.405 2128 I CB -0.600 37.453 38.000 0.089 0.000 1.191 2128 I HN 0.097 nan 8.210 nan 0.000 0.433 2129 A N 0.980 123.776 122.820 -0.041 0.000 2.054 2129 A HA -0.287 4.033 4.320 0.001 0.000 0.223 2129 A C 2.312 179.852 177.584 -0.074 0.000 1.169 2129 A CA 2.192 54.222 52.037 -0.012 0.000 0.655 2129 A CB -0.907 18.112 19.000 0.033 0.000 0.812 2129 A HN 0.533 nan 8.150 nan 0.000 0.462 2130 A N -0.328 122.309 122.820 -0.305 0.000 1.822 2130 A HA 0.147 4.467 4.320 0.001 0.000 0.214 2130 A C 1.709 179.166 177.584 -0.212 0.000 1.245 2130 A CA 1.437 53.242 52.037 -0.387 0.000 0.608 2130 A CB -1.092 17.368 19.000 -0.899 0.000 0.896 2130 A HN 0.532 nan 8.150 nan 0.000 0.457 2131 F N 0.285 120.321 119.950 0.143 0.000 2.287 2131 F HA -0.122 4.406 4.527 0.001 0.000 0.301 2131 F C 2.219 178.051 175.800 0.053 0.000 1.069 2131 F CA 0.758 58.805 58.000 0.077 0.000 1.372 2131 F CB -1.317 37.715 39.000 0.053 0.000 1.056 2131 F HN 0.001 nan 8.300 nan 0.000 0.523 2132 V N -0.012 120.000 119.914 0.163 0.000 2.358 2132 V HA -0.295 3.825 4.120 0.001 0.000 0.246 2132 V C 2.204 178.384 176.094 0.143 0.000 1.047 2132 V CA 1.876 64.259 62.300 0.137 0.000 1.035 2132 V CB -0.742 31.154 31.823 0.121 0.000 0.658 2132 V HN 0.419 nan 8.190 nan 0.000 0.452 2133 F N 0.802 120.767 119.950 0.026 0.000 2.558 2133 F HA -0.061 4.466 4.527 0.001 0.000 0.298 2133 F C 1.990 177.836 175.800 0.077 0.000 1.119 2133 F CA 1.609 59.629 58.000 0.034 0.000 1.451 2133 F CB -0.369 38.630 39.000 -0.001 0.000 1.091 2133 F HN 0.094 nan 8.300 nan 0.000 0.563 2134 T N 1.157 115.628 114.554 -0.138 0.000 2.866 2134 T HA -0.050 4.300 4.350 0.001 0.000 0.250 2134 T C 2.076 176.778 174.700 0.004 0.000 1.033 2134 T CA 1.041 63.048 62.100 -0.156 0.000 1.145 2134 T CB -0.306 68.653 68.868 0.152 0.000 0.866 2134 T HN 0.310 nan 8.240 nan 0.000 0.434 2135 R N 1.841 122.341 120.500 0.000 0.000 2.105 2135 R HA -0.119 4.222 4.340 0.001 0.000 0.239 2135 R C -0.051 176.287 176.300 0.063 0.000 1.135 2135 R CA 1.662 57.753 56.100 -0.014 0.000 0.967 2135 R CB -0.350 29.918 30.300 -0.054 0.000 0.861 2135 R HN 0.280 nan 8.270 nan 0.000 0.442 2136 D N 0.824 121.229 120.400 0.009 0.000 3.110 2136 D HA 0.102 4.742 4.640 0.001 0.000 0.254 2136 D C 0.378 176.639 176.300 -0.065 0.000 1.283 2136 D CA -0.029 53.974 54.000 0.005 0.000 0.944 2136 D CB 0.763 41.578 40.800 0.026 0.000 1.066 2136 D HN 0.175 nan 8.370 nan 0.000 0.496 2137 R N 0.122 120.582 120.500 -0.066 0.000 2.551 2137 R HA 0.201 4.542 4.340 0.001 0.000 0.316 2137 R C 0.021 176.281 176.300 -0.067 0.000 0.934 2137 R CA -0.241 55.770 56.100 -0.149 0.000 1.117 2137 R CB 1.089 31.167 30.300 -0.369 0.000 1.626 2137 R HN 0.215 nan 8.270 nan 0.000 0.513 2138 L N 0.967 122.188 121.223 -0.003 0.000 2.334 2138 L HA 0.344 4.684 4.340 0.001 0.000 0.277 2138 L C -0.714 176.144 176.870 -0.020 0.000 1.075 2138 L CA -0.223 54.594 54.840 -0.038 0.000 0.804 2138 L CB 1.500 43.550 42.059 -0.015 0.000 1.174 2138 L HN 0.016 nan 8.230 nan 0.000 0.438 2139 C N 3.791 123.067 119.300 -0.041 0.000 2.322 2139 C HA 0.508 4.968 4.460 0.001 0.000 0.324 2139 C C 1.478 176.453 174.990 -0.025 0.000 1.284 2139 C CA -0.459 58.545 59.018 -0.023 0.000 1.606 2139 C CB 0.674 28.400 27.740 -0.022 0.000 2.251 2139 C HN 1.057 nan 8.230 nan 0.000 0.502 2140 A N 5.741 128.555 122.820 -0.010 0.000 1.849 2140 A HA -0.088 4.233 4.320 0.001 0.000 0.217 2140 A C -0.331 177.244 177.584 -0.015 0.000 1.202 2140 A CA 2.064 54.096 52.037 -0.008 0.000 0.629 2140 A CB -1.784 17.217 19.000 0.002 0.000 0.834 2140 A HN 0.681 nan 8.150 nan 0.000 0.447 2141 P HA -0.234 nan 4.420 nan 0.000 0.209 2141 P C 1.872 179.160 177.300 -0.020 0.000 1.167 2141 P CA 1.693 64.785 63.100 -0.013 0.000 0.941 2141 P CB -0.289 31.405 31.700 -0.009 0.000 0.787 2142 R N -0.220 120.266 120.500 -0.022 0.000 2.132 2142 R HA -0.212 4.129 4.340 0.001 0.000 0.233 2142 R C 1.883 178.158 176.300 -0.042 0.000 1.125 2142 R CA 2.650 58.733 56.100 -0.028 0.000 0.914 2142 R CB -1.155 29.129 30.300 -0.027 0.000 0.845 2142 R HN 0.126 nan 8.270 nan 0.000 0.431 2143 D N -0.489 119.875 120.400 -0.059 0.000 2.078 2143 D HA -0.139 4.502 4.640 0.001 0.000 0.193 2143 D C 1.650 177.899 176.300 -0.085 0.000 0.990 2143 D CA 2.351 56.296 54.000 -0.092 0.000 0.827 2143 D CB 0.081 40.795 40.800 -0.144 0.000 0.975 2143 D HN 0.421 nan 8.370 nan 0.000 0.451 2144 M N -2.854 116.704 119.600 -0.071 0.000 1.806 2144 M HA 0.302 4.782 4.480 0.001 0.000 0.482 2144 M C -0.212 176.071 176.300 -0.029 0.000 2.217 2144 M CA -0.537 54.732 55.300 -0.051 0.000 1.103 2144 M CB 1.088 33.651 32.600 -0.061 0.000 3.623 2144 M HN -0.035 nan 8.290 nan 0.000 0.871 2145 S N -0.501 115.187 115.700 -0.019 0.000 2.840 2145 S HA 0.839 5.310 4.470 0.001 0.000 0.307 2145 S C 0.373 174.974 174.600 0.003 0.000 1.180 2145 S CA -0.247 57.949 58.200 -0.007 0.000 0.846 2145 S CB 1.377 64.575 63.200 -0.003 0.000 1.233 2145 S HN 0.683 nan 8.310 nan 0.000 0.548 2146 A N -0.192 122.632 122.820 0.008 0.000 1.943 2146 A HA 0.303 4.624 4.320 0.001 0.000 0.213 2146 A C 2.458 180.054 177.584 0.020 0.000 1.181 2146 A CA 1.572 53.618 52.037 0.015 0.000 0.653 2146 A CB -1.768 17.239 19.000 0.012 0.000 0.833 2146 A HN 1.205 nan 8.150 nan 0.000 0.451 2147 Q N -0.571 119.238 119.800 0.015 0.000 2.050 2147 Q HA 0.082 4.422 4.340 0.001 0.000 0.202 2147 Q C 2.393 178.408 176.000 0.024 0.000 0.980 2147 Q CA 2.485 58.297 55.803 0.015 0.000 0.840 2147 Q CB -1.210 27.533 28.738 0.008 0.000 0.898 2147 Q HN 1.076 nan 8.270 nan 0.000 0.424 2148 A N 0.486 123.321 122.820 0.024 0.000 1.970 2148 A HA 0.311 4.632 4.320 0.001 0.000 0.216 2148 A C 2.669 180.296 177.584 0.071 0.000 1.170 2148 A CA 1.522 53.583 52.037 0.038 0.000 0.645 2148 A CB -0.837 18.173 19.000 0.017 0.000 0.816 2148 A HN 0.730 nan 8.150 nan 0.000 0.447 2149 G N -0.287 108.545 108.800 0.053 0.000 2.459 2149 G HA2 -0.170 3.791 3.960 0.001 0.000 0.217 2149 G HA3 -0.170 3.791 3.960 0.001 0.000 0.217 2149 G C 1.430 176.405 174.900 0.125 0.000 1.183 2149 G CA 1.397 46.545 45.100 0.080 0.000 0.776 2149 G HN 0.319 nan 8.290 nan 0.000 0.552 2150 V N 0.481 120.442 119.914 0.078 0.000 2.970 2150 V HA -0.023 4.098 4.120 0.001 0.000 0.260 2150 V C 2.633 178.763 176.094 0.059 0.000 1.100 2150 V CA 1.333 63.671 62.300 0.063 0.000 1.122 2150 V CB 0.018 31.862 31.823 0.035 0.000 0.721 2150 V HN 0.280 nan 8.190 nan 0.000 0.483 2151 E N -0.430 119.814 120.200 0.074 0.000 2.152 2151 E HA -0.148 4.203 4.350 0.001 0.000 0.192 2151 E C 1.942 178.596 176.600 0.090 0.000 0.983 2151 E CA 1.001 57.436 56.400 0.058 0.000 0.818 2151 E CB -0.117 29.616 29.700 0.055 0.000 0.758 2151 E HN 0.615 nan 8.360 nan 0.000 0.467 2152 F N 1.066 121.011 119.950 -0.008 0.000 2.039 2152 F HA -0.214 4.313 4.527 0.001 0.000 0.294 2152 F C 2.424 178.225 175.800 0.003 0.000 1.130 2152 F CA 1.266 59.265 58.000 -0.002 0.000 1.189 2152 F CB -0.751 38.249 39.000 0.001 0.000 0.983 2152 F HN 0.002 nan 8.300 nan 0.000 0.471 2153 C N 0.683 119.953 119.300 -0.051 0.000 2.396 2153 C HA -0.274 4.187 4.460 0.001 0.000 0.281 2153 C C 3.026 177.929 174.990 -0.144 0.000 1.208 2153 C CA 2.442 61.371 59.018 -0.148 0.000 1.754 2153 C CB -1.667 26.081 27.740 0.014 0.000 2.044 2153 C HN 0.741 nan 8.230 nan 0.000 0.449 2154 T N 0.775 115.294 114.554 -0.059 0.000 2.699 2154 T HA -0.228 4.122 4.350 0.001 0.000 0.268 2154 T C 1.810 176.479 174.700 -0.052 0.000 1.036 2154 T CA 2.146 64.223 62.100 -0.038 0.000 1.147 2154 T CB -0.644 68.213 68.868 -0.017 0.000 0.862 2154 T HN 0.593 nan 8.240 nan 0.000 0.446 2155 A N 0.930 123.693 122.820 -0.096 0.000 1.972 2155 A HA 0.211 4.531 4.320 0.001 0.000 0.219 2155 A C 2.246 179.750 177.584 -0.134 0.000 1.169 2155 A CA 1.153 53.120 52.037 -0.117 0.000 0.635 2155 A CB -0.719 18.208 19.000 -0.121 0.000 0.810 2155 A HN 0.469 nan 8.150 nan 0.000 0.446 2156 L N -0.734 120.346 121.223 -0.238 0.000 2.418 2156 L HA 0.031 4.371 4.340 0.001 0.000 0.218 2156 L C 1.378 178.177 176.870 -0.118 0.000 1.125 2156 L CA 1.306 55.983 54.840 -0.270 0.000 0.835 2156 L CB -0.201 41.580 42.059 -0.463 0.000 0.953 2156 L HN 0.229 nan 8.230 nan 0.000 0.454 2157 D N -2.455 117.904 120.400 -0.068 0.000 2.289 2157 D HA -0.165 4.475 4.640 0.001 0.000 0.207 2157 D C 1.836 178.146 176.300 0.017 0.000 0.966 2157 D CA 0.496 54.489 54.000 -0.012 0.000 0.868 2157 D CB 0.128 40.928 40.800 -0.000 0.000 0.943 2157 D HN 0.207 nan 8.370 nan 0.000 0.514 2158 Y N 1.014 121.237 120.300 -0.128 0.000 2.097 2158 Y HA -0.141 4.410 4.550 0.001 0.000 0.282 2158 Y C 1.925 177.736 175.900 -0.147 0.000 1.152 2158 Y CA 1.406 59.425 58.100 -0.135 0.000 1.136 2158 Y CB -0.475 37.888 38.460 -0.163 0.000 0.975 2158 Y HN -0.045 nan 8.280 nan 0.000 0.498 2159 L N -0.894 120.238 121.223 -0.150 0.000 2.275 2159 L HA -0.178 4.163 4.340 0.001 0.000 0.215 2159 L C 1.821 178.630 176.870 -0.101 0.000 1.119 2159 L CA 0.746 55.447 54.840 -0.232 0.000 0.790 2159 L CB -0.304 41.549 42.059 -0.342 0.000 0.919 2159 L HN 0.188 nan 8.230 nan 0.000 0.443 2160 I N -0.227 120.316 120.570 -0.046 0.000 3.684 2160 I HA -0.098 4.073 4.170 0.001 0.000 0.304 2160 I C 2.015 178.113 176.117 -0.032 0.000 1.278 2160 I CA 0.383 61.690 61.300 0.012 0.000 1.272 2160 I CB -0.546 37.482 38.000 0.046 0.000 1.029 2160 I HN 0.216 nan 8.210 nan 0.000 0.458 2161 N N 0.281 118.917 118.700 -0.107 0.000 2.184 2161 N HA -0.184 4.557 4.740 0.001 0.000 0.190 2161 N C 1.445 176.903 175.510 -0.086 0.000 1.011 2161 N CA 1.906 54.882 53.050 -0.123 0.000 0.867 2161 N CB 0.295 38.626 38.487 -0.261 0.000 0.993 2161 N HN 0.305 nan 8.380 nan 0.000 0.433 2162 S N -0.960 114.694 115.700 -0.077 0.000 2.554 2162 S HA 0.246 4.717 4.470 0.001 0.000 0.227 2162 S C -0.051 174.550 174.600 0.001 0.000 1.050 2162 S CA -0.470 57.705 58.200 -0.042 0.000 0.927 2162 S CB 0.919 64.085 63.200 -0.056 0.000 0.859 2162 S HN 0.018 nan 8.310 nan 0.000 0.494 2163 L N 1.517 122.753 121.223 0.022 0.000 2.307 2163 L HA 0.709 5.049 4.340 0.001 0.000 0.282 2163 L C 0.306 177.213 176.870 0.063 0.000 1.051 2163 L CA 0.106 54.985 54.840 0.065 0.000 0.804 2163 L CB 1.207 43.339 42.059 0.122 0.000 1.197 2163 L HN -0.020 nan 8.230 nan 0.000 0.431 2164 S N 0.000 115.740 115.700 0.067 0.000 2.498 2164 S HA 0.000 4.471 4.470 0.001 0.000 0.327 2164 S CA 0.000 58.236 58.200 0.060 0.000 1.107 2164 S CB 0.000 63.226 63.200 0.044 0.000 0.593 2164 S HN 0.000 nan 8.310 nan 0.000 0.517