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 1j83_1_B DATA FIRST_RESID 2027 DATA SEQUENCE QPTAPKDFSS GFWDFNDGTT QGFGVNPDSP ITAINVENAN NALKISNLNS DATA SEQUENCE KGSNDLSEGN FWANVRISAD IWGQSINIYG DTKLTXDVIA PTPVNVSIAA DATA SEQUENCE IPQSSTHGWG NPTRAIRVWT NNFVAQTDGT YKATLTISTN DSPNFNTIAT DATA SEQUENCE DAADSVVTNX ILFVGSNSDN ISLDNIKFTK 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 2027 Q HA 0.000 nan 4.340 nan 0.000 0.214 2027 Q C 0.000 176.030 176.000 0.049 0.000 1.003 2027 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 2027 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 2028 P HA 0.283 nan 4.420 nan 0.000 0.274 2028 P C -0.774 176.577 177.300 0.087 0.000 1.237 2028 P CA 0.466 63.616 63.100 0.083 0.000 0.793 2028 P CB 0.845 32.595 31.700 0.083 0.000 0.977 2029 T N -2.376 112.247 114.554 0.116 0.000 2.916 2029 T HA 0.654 5.004 4.350 0.000 0.000 0.298 2029 T C -0.179 174.604 174.700 0.139 0.000 1.031 2029 T CA -0.866 61.301 62.100 0.112 0.000 0.993 2029 T CB 1.438 70.372 68.868 0.109 0.000 1.045 2029 T HN 0.578 nan 8.240 nan 0.000 0.454 2030 A N 4.063 126.949 122.820 0.109 0.000 2.406 2030 A HA 0.666 4.986 4.320 0.000 0.000 0.243 2030 A C -2.071 175.592 177.584 0.132 0.000 1.082 2030 A CA -1.394 50.711 52.037 0.113 0.000 0.786 2030 A CB -0.489 18.548 19.000 0.061 0.000 1.029 2030 A HN 0.748 nan 8.150 nan 0.000 0.495 2031 P HA 0.191 nan 4.420 nan 0.000 0.272 2031 P C -0.418 176.940 177.300 0.096 0.000 1.223 2031 P CA 0.019 63.214 63.100 0.158 0.000 0.784 2031 P CB 0.954 32.767 31.700 0.187 0.000 0.923 2032 K N 0.056 120.514 120.400 0.097 0.000 2.365 2032 K HA 0.112 4.432 4.320 0.000 0.000 0.195 2032 K C 0.043 176.674 176.600 0.050 0.000 1.079 2032 K CA 0.423 56.746 56.287 0.060 0.000 0.979 2032 K CB 0.434 32.968 32.500 0.057 0.000 0.929 2032 K HN 0.421 nan 8.250 nan 0.000 0.523 2033 D N -0.505 119.936 120.400 0.069 0.000 2.478 2033 D HA 0.106 4.746 4.640 0.000 0.000 0.240 2033 D C -1.470 174.867 176.300 0.061 0.000 1.364 2033 D CA -0.519 53.505 54.000 0.039 0.000 0.987 2033 D CB 0.620 41.420 40.800 0.000 0.000 1.328 2033 D HN -0.096 nan 8.370 nan 0.000 0.584 2034 F N 2.564 122.441 119.950 -0.122 0.000 2.735 2034 F HA 0.131 4.658 4.527 0.000 0.000 0.304 2034 F C 1.806 177.492 175.800 -0.190 0.000 1.119 2034 F CA 0.116 58.009 58.000 -0.178 0.000 1.280 2034 F CB 0.291 39.194 39.000 -0.162 0.000 0.994 2034 F HN 0.322 nan 8.300 nan 0.000 0.520 2035 S N -1.075 114.536 115.700 -0.149 0.000 2.440 2035 S HA -0.224 4.246 4.470 0.000 0.000 0.238 2035 S C 2.236 176.680 174.600 -0.260 0.000 1.010 2035 S CA 1.345 59.452 58.200 -0.155 0.000 0.972 2035 S CB -0.953 62.186 63.200 -0.102 0.000 0.774 2035 S HN 0.470 nan 8.310 nan 0.000 0.501 2036 S N 0.946 116.368 115.700 -0.464 0.000 2.447 2036 S HA 0.285 4.755 4.470 0.000 0.000 0.233 2036 S C 1.838 176.153 174.600 -0.475 0.000 1.006 2036 S CA 0.849 58.723 58.200 -0.543 0.000 0.957 2036 S CB -1.037 61.569 63.200 -0.990 0.000 0.773 2036 S HN 1.575 nan 8.310 nan 0.000 0.507 2037 G N 0.606 109.029 108.800 -0.629 0.000 2.175 2037 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 2037 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 2037 G C -0.057 174.651 174.900 -0.320 0.000 0.982 2037 G CA 0.278 45.184 45.100 -0.322 0.000 0.641 2037 G HN 1.210 nan 8.290 nan 0.000 0.527 2038 F N -3.417 116.023 119.950 -0.851 0.000 2.745 2038 F HA 0.745 5.272 4.527 -0.000 0.000 0.316 2038 F C -0.731 174.647 175.800 -0.703 0.000 1.155 2038 F CA -3.030 54.649 58.000 -0.535 0.000 0.937 2038 F CB 0.557 39.482 39.000 -0.126 0.000 1.361 2038 F HN -0.022 nan 8.300 nan 0.000 0.472 2039 W N 2.899 124.250 121.300 0.084 0.000 2.585 2039 W HA 0.194 4.854 4.660 -0.000 0.000 0.337 2039 W C -0.224 176.097 176.519 -0.330 0.000 1.226 2039 W CA 0.156 57.357 57.345 -0.240 0.000 1.463 2039 W CB 0.601 29.890 29.460 -0.286 0.000 1.458 2039 W HN 0.787 nan 8.180 nan 0.000 0.458 2040 D N 0.311 120.504 120.400 -0.346 0.000 2.407 2040 D HA -0.016 4.624 4.640 0.000 0.000 0.208 2040 D C 0.677 177.028 176.300 0.085 0.000 1.083 2040 D CA -0.373 53.585 54.000 -0.071 0.000 0.844 2040 D CB -0.588 40.059 40.800 -0.256 0.000 0.967 2040 D HN 0.159 nan 8.370 nan 0.000 0.506 2041 F N 0.293 120.347 119.950 0.174 0.000 3.082 2041 F HA -0.254 4.273 4.527 -0.000 0.000 0.272 2041 F C 0.576 176.432 175.800 0.093 0.000 0.936 2041 F CA 0.355 58.451 58.000 0.161 0.000 0.920 2041 F CB -2.088 36.999 39.000 0.146 0.000 0.901 2041 F HN 0.103 nan 8.300 nan 0.000 0.695 2042 N N 0.600 119.383 118.700 0.138 0.000 2.336 2042 N HA -0.006 4.734 4.740 0.000 0.000 0.189 2042 N C 1.158 176.717 175.510 0.080 0.000 1.113 2042 N CA 0.990 54.097 53.050 0.095 0.000 0.858 2042 N CB -0.101 38.406 38.487 0.034 0.000 0.970 2042 N HN 0.597 nan 8.380 nan 0.000 0.471 2043 D N -1.272 119.189 120.400 0.102 0.000 2.368 2043 D HA 0.181 4.821 4.640 0.000 0.000 0.218 2043 D C 1.191 177.556 176.300 0.108 0.000 1.112 2043 D CA -0.106 53.947 54.000 0.089 0.000 0.834 2043 D CB -0.257 40.594 40.800 0.084 0.000 0.953 2043 D HN 0.075 nan 8.370 nan 0.000 0.505 2044 G N 0.096 108.975 108.800 0.131 0.000 2.162 2044 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 2044 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 2044 G C 0.476 175.459 174.900 0.139 0.000 0.976 2044 G CA 0.844 46.015 45.100 0.118 0.000 0.655 2044 G HN 0.862 nan 8.290 nan 0.000 0.533 2045 T N -3.659 111.012 114.554 0.194 0.000 2.927 2045 T HA 0.656 5.006 4.350 0.000 0.000 0.286 2045 T C 1.315 176.212 174.700 0.329 0.000 1.040 2045 T CA 0.799 63.028 62.100 0.214 0.000 1.010 2045 T CB 1.592 70.581 68.868 0.201 0.000 1.177 2045 T HN 0.893 nan 8.240 nan 0.000 0.546 2046 T N -1.789 112.954 114.554 0.314 0.000 3.169 2046 T HA 0.137 4.487 4.350 0.000 0.000 0.250 2046 T C 0.659 175.750 174.700 0.651 0.000 1.111 2046 T CA -0.218 62.132 62.100 0.417 0.000 1.010 2046 T CB -0.834 68.192 68.868 0.263 0.000 0.984 2046 T HN 0.786 nan 8.240 nan 0.000 0.537 2047 Q N 0.433 120.549 119.800 0.525 0.000 2.416 2047 Q HA -0.261 4.079 4.340 0.000 0.000 0.319 2047 Q C 1.221 177.498 176.000 0.461 0.000 1.318 2047 Q CA 0.564 56.666 55.803 0.499 0.000 0.915 2047 Q CB -1.988 27.086 28.738 0.560 0.000 1.184 2047 Q HN 1.024 nan 8.270 nan 0.000 0.444 2048 G N -1.321 107.660 108.800 0.302 0.000 2.241 2048 G HA2 -0.326 3.634 3.960 0.000 0.000 0.244 2048 G HA3 -0.326 3.634 3.960 0.000 0.000 0.244 2048 G C -0.015 174.893 174.900 0.013 0.000 0.998 2048 G CA 0.022 45.213 45.100 0.152 0.000 0.621 2048 G HN 0.359 nan 8.290 nan 0.000 0.519 2049 F N 1.722 121.748 119.950 0.126 0.000 2.484 2049 F HA 0.529 5.056 4.527 0.000 0.000 0.360 2049 F C 1.216 177.022 175.800 0.011 0.000 1.101 2049 F CA 1.183 59.194 58.000 0.017 0.000 1.251 2049 F CB 1.536 40.512 39.000 -0.041 0.000 1.132 2049 F HN 0.379 nan 8.300 nan 0.000 0.570 2050 G N 1.235 110.149 108.800 0.190 0.000 2.645 2050 G HA2 0.484 4.444 3.960 0.000 0.000 0.292 2050 G HA3 0.484 4.444 3.960 0.000 0.000 0.292 2050 G C -1.792 173.151 174.900 0.071 0.000 1.415 2050 G CA -0.855 44.306 45.100 0.102 0.000 0.785 2050 G HN 0.407 nan 8.290 nan 0.000 0.483 2051 V N 0.935 120.870 119.914 0.035 0.000 2.585 2051 V HA 0.127 4.247 4.120 0.000 0.000 0.296 2051 V C 0.832 176.935 176.094 0.015 0.000 1.035 2051 V CA -0.325 61.984 62.300 0.014 0.000 1.084 2051 V CB 0.981 32.808 31.823 0.006 0.000 0.953 2051 V HN 0.728 nan 8.190 nan 0.000 0.483 2052 N N 5.738 124.439 118.700 0.001 0.000 2.518 2052 N HA 0.185 4.925 4.740 0.000 0.000 0.266 2052 N C -1.684 173.837 175.510 0.017 0.000 1.196 2052 N CA -1.129 51.925 53.050 0.007 0.000 0.947 2052 N CB 1.340 39.818 38.487 -0.016 0.000 1.098 2052 N HN 0.288 nan 8.380 nan 0.000 0.450 2053 P HA -0.101 nan 4.420 nan 0.000 0.219 2053 P C -0.294 177.024 177.300 0.030 0.000 1.146 2053 P CA 1.165 64.281 63.100 0.026 0.000 0.808 2053 P CB 0.224 31.940 31.700 0.026 0.000 0.779 2054 D N -1.579 118.847 120.400 0.042 0.000 2.342 2054 D HA 0.045 4.685 4.640 0.000 0.000 0.221 2054 D C 0.340 176.686 176.300 0.076 0.000 1.101 2054 D CA 0.316 54.351 54.000 0.058 0.000 0.837 2054 D CB -0.150 40.694 40.800 0.074 0.000 0.938 2054 D HN 0.053 nan 8.370 nan 0.000 0.508 2055 S N 2.039 117.767 115.700 0.046 0.000 2.533 2055 S HA 0.084 4.554 4.470 0.000 0.000 0.282 2055 S C -1.132 173.506 174.600 0.063 0.000 1.304 2055 S CA -1.070 57.156 58.200 0.043 0.000 1.063 2055 S CB 1.216 64.419 63.200 0.006 0.000 0.881 2055 S HN 0.001 nan 8.310 nan 0.000 0.493 2056 P HA 0.130 nan 4.420 nan 0.000 0.229 2056 P C -0.184 177.150 177.300 0.057 0.000 1.160 2056 P CA 0.757 63.907 63.100 0.084 0.000 0.777 2056 P CB 0.042 31.813 31.700 0.119 0.000 0.814 2057 I N 0.007 120.606 120.570 0.048 0.000 2.499 2057 I HA 0.174 4.344 4.170 0.000 0.000 0.288 2057 I C 1.032 177.160 176.117 0.019 0.000 1.048 2057 I CA -0.362 60.956 61.300 0.031 0.000 1.062 2057 I CB 2.359 40.377 38.000 0.030 0.000 1.238 2057 I HN -0.251 nan 8.210 nan 0.000 0.426 2058 T N 0.708 115.270 114.554 0.014 0.000 2.959 2058 T HA 0.222 4.572 4.350 0.000 0.000 0.254 2058 T C 1.022 175.724 174.700 0.004 0.000 1.003 2058 T CA 0.229 62.334 62.100 0.009 0.000 0.950 2058 T CB 0.430 69.305 68.868 0.012 0.000 1.090 2058 T HN 0.526 nan 8.240 nan 0.000 0.503 2059 A N 2.347 125.169 122.820 0.004 0.000 2.958 2059 A HA 0.536 4.856 4.320 0.000 0.000 0.247 2059 A C 0.052 177.633 177.584 -0.006 0.000 1.679 2059 A CA -0.341 51.696 52.037 0.000 0.000 1.345 2059 A CB -1.019 17.982 19.000 0.002 0.000 1.013 2059 A HN 0.504 nan 8.150 nan 0.000 0.641 2060 I N 0.051 120.615 120.570 -0.010 0.000 2.530 2060 I HA 0.213 4.383 4.170 0.000 0.000 0.297 2060 I C -0.203 175.900 176.117 -0.022 0.000 1.011 2060 I CA -0.833 60.456 61.300 -0.019 0.000 1.107 2060 I CB 1.614 39.599 38.000 -0.026 0.000 1.285 2060 I HN 0.365 nan 8.210 nan 0.000 0.436 2061 N N 3.943 122.626 118.700 -0.029 0.000 2.472 2061 N HA 0.455 5.195 4.740 0.000 0.000 0.277 2061 N C -0.971 174.512 175.510 -0.045 0.000 1.081 2061 N CA -0.362 52.670 53.050 -0.029 0.000 0.973 2061 N CB 1.797 40.267 38.487 -0.028 0.000 1.105 2061 N HN 0.226 nan 8.380 nan 0.000 0.470 2062 V N 2.660 122.551 119.914 -0.037 0.000 2.447 2062 V HA 0.311 4.431 4.120 0.000 0.000 0.292 2062 V C -0.288 175.784 176.094 -0.036 0.000 1.021 2062 V CA -0.553 61.714 62.300 -0.055 0.000 0.850 2062 V CB 0.916 32.717 31.823 -0.036 0.000 1.005 2062 V HN 0.795 nan 8.190 nan 0.000 0.426 2063 E N 3.323 123.486 120.200 -0.062 0.000 2.449 2063 E HA 0.448 4.798 4.350 0.000 0.000 0.278 2063 E C -1.301 175.261 176.600 -0.063 0.000 0.992 2063 E CA -1.060 55.320 56.400 -0.034 0.000 0.807 2063 E CB 2.095 31.782 29.700 -0.021 0.000 1.350 2063 E HN 0.394 nan 8.360 nan 0.000 0.462 2064 N N 0.544 119.237 118.700 -0.012 0.000 2.422 2064 N HA 0.460 5.200 4.740 0.000 0.000 0.266 2064 N C -1.708 173.800 175.510 -0.003 0.000 1.007 2064 N CA -0.050 52.997 53.050 -0.005 0.000 0.941 2064 N CB 1.526 40.065 38.487 0.086 0.000 1.115 2064 N HN 0.624 nan 8.380 nan 0.000 0.492 2065 A N 3.419 126.225 122.820 -0.023 0.000 2.427 2065 A HA 0.372 4.692 4.320 0.000 0.000 0.298 2065 A C 0.203 177.788 177.584 0.001 0.000 1.036 2065 A CA -0.755 51.277 52.037 -0.009 0.000 0.701 2065 A CB 0.452 19.438 19.000 -0.024 0.000 1.250 2065 A HN 0.908 nan 8.150 nan 0.000 0.412 2066 N N 2.550 121.260 118.700 0.018 0.000 2.714 2066 N HA -0.207 4.533 4.740 0.000 0.000 0.252 2066 N C -0.102 175.435 175.510 0.045 0.000 1.014 2066 N CA 0.772 53.838 53.050 0.027 0.000 0.735 2066 N CB -0.749 37.749 38.487 0.018 0.000 0.924 2066 N HN 0.823 nan 8.380 nan 0.000 0.540 2067 N N -2.512 116.228 118.700 0.067 0.000 2.721 2067 N HA -0.220 4.520 4.740 0.000 0.000 0.249 2067 N C -0.367 175.237 175.510 0.156 0.000 1.072 2067 N CA 1.426 54.545 53.050 0.116 0.000 0.710 2067 N CB -1.212 37.336 38.487 0.102 0.000 0.993 2067 N HN 0.707 nan 8.380 nan 0.000 0.547 2068 A N -0.645 122.221 122.820 0.076 0.000 2.593 2068 A HA 0.716 5.036 4.320 0.000 0.000 0.290 2068 A C -0.879 176.503 177.584 -0.337 0.000 1.126 2068 A CA -0.745 51.272 52.037 -0.032 0.000 0.695 2068 A CB 1.201 20.182 19.000 -0.031 0.000 1.290 2068 A HN 0.118 nan 8.150 nan 0.000 0.414 2069 L N 1.043 121.795 121.223 -0.784 0.000 2.282 2069 L HA 0.423 4.763 4.340 0.000 0.000 0.287 2069 L C 0.292 176.903 176.870 -0.433 0.000 1.075 2069 L CA 0.077 54.416 54.840 -0.835 0.000 0.839 2069 L CB 0.100 41.330 42.059 -1.382 0.000 1.219 2069 L HN 0.615 nan 8.230 nan 0.000 0.434 2070 K N 5.874 126.114 120.400 -0.266 0.000 2.258 2070 K HA 0.430 4.750 4.320 0.000 0.000 0.284 2070 K C -1.019 175.486 176.600 -0.158 0.000 1.051 2070 K CA -0.347 55.837 56.287 -0.172 0.000 0.923 2070 K CB 0.513 32.949 32.500 -0.106 0.000 1.046 2070 K HN 0.650 nan 8.250 nan 0.000 0.474 2071 I N 3.578 124.060 120.570 -0.147 0.000 2.382 2071 I HA 0.154 4.324 4.170 0.000 0.000 0.285 2071 I C -0.514 175.550 176.117 -0.089 0.000 1.007 2071 I CA -0.545 60.680 61.300 -0.125 0.000 1.142 2071 I CB 1.897 39.808 38.000 -0.148 0.000 1.289 2071 I HN 0.528 nan 8.210 nan 0.000 0.453 2072 S N 4.816 120.475 115.700 -0.069 0.000 2.593 2072 S HA 0.408 4.878 4.470 0.000 0.000 0.297 2072 S C 0.434 175.008 174.600 -0.043 0.000 1.112 2072 S CA -0.599 57.570 58.200 -0.053 0.000 1.043 2072 S CB 1.255 64.430 63.200 -0.043 0.000 1.054 2072 S HN 0.748 nan 8.310 nan 0.000 0.516 2073 N N 0.047 118.725 118.700 -0.038 0.000 2.782 2073 N HA -0.141 4.599 4.740 0.000 0.000 0.251 2073 N C 0.537 176.030 175.510 -0.027 0.000 1.101 2073 N CA 0.437 53.470 53.050 -0.029 0.000 0.764 2073 N CB -1.691 36.783 38.487 -0.022 0.000 1.122 2073 N HN 0.541 nan 8.380 nan 0.000 0.561 2074 L N 0.423 121.625 121.223 -0.035 0.000 2.012 2074 L HA -0.137 4.203 4.340 0.000 0.000 0.210 2074 L C 2.357 179.216 176.870 -0.019 0.000 1.073 2074 L CA 1.775 56.597 54.840 -0.029 0.000 0.748 2074 L CB -0.397 41.638 42.059 -0.040 0.000 0.891 2074 L HN 0.420 nan 8.230 nan 0.000 0.431 2075 N N -0.517 118.168 118.700 -0.024 0.000 2.106 2075 N HA -0.163 4.577 4.740 0.000 0.000 0.188 2075 N C 1.912 177.416 175.510 -0.010 0.000 1.029 2075 N CA 1.481 54.521 53.050 -0.016 0.000 0.848 2075 N CB 0.158 38.632 38.487 -0.023 0.000 1.007 2075 N HN 0.172 nan 8.380 nan 0.000 0.423 2076 S N 0.534 116.225 115.700 -0.014 0.000 2.400 2076 S HA -0.021 4.449 4.470 0.000 0.000 0.232 2076 S C 1.344 175.941 174.600 -0.004 0.000 1.025 2076 S CA 0.985 59.179 58.200 -0.009 0.000 0.993 2076 S CB 0.020 63.213 63.200 -0.012 0.000 0.808 2076 S HN 0.304 nan 8.310 nan 0.000 0.478 2077 K N 0.281 120.678 120.400 -0.004 0.000 2.417 2077 K HA 0.249 4.569 4.320 0.000 0.000 0.196 2077 K C 1.261 177.866 176.600 0.008 0.000 1.023 2077 K CA 0.567 56.855 56.287 0.001 0.000 1.122 2077 K CB -0.087 32.412 32.500 -0.001 0.000 0.850 2077 K HN 0.422 nan 8.250 nan 0.000 0.521 2078 G N 1.262 110.068 108.800 0.009 0.000 2.159 2078 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 2078 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 2078 G C 0.334 175.249 174.900 0.024 0.000 0.977 2078 G CA 0.602 45.712 45.100 0.017 0.000 0.652 2078 G HN 0.284 nan 8.290 nan 0.000 0.531 2079 S N 0.847 116.558 115.700 0.018 0.000 3.965 2079 S HA 0.404 4.874 4.470 0.000 0.000 0.195 2079 S C 1.052 175.662 174.600 0.016 0.000 1.449 2079 S CA 0.292 58.507 58.200 0.025 0.000 0.965 2079 S CB -0.563 62.646 63.200 0.015 0.000 1.459 2079 S HN 0.738 nan 8.310 nan 0.000 0.476 2080 N N 0.952 119.666 118.700 0.023 0.000 2.365 2080 N HA 0.121 4.861 4.740 0.000 0.000 0.257 2080 N C -0.757 174.772 175.510 0.032 0.000 1.287 2080 N CA -0.567 52.493 53.050 0.018 0.000 0.882 2080 N CB 0.214 38.710 38.487 0.014 0.000 1.250 2080 N HN 0.326 nan 8.380 nan 0.000 0.507 2081 D N 1.167 121.593 120.400 0.043 0.000 2.317 2081 D HA 0.106 4.746 4.640 0.000 0.000 0.252 2081 D C 0.171 176.499 176.300 0.046 0.000 1.174 2081 D CA -0.206 53.828 54.000 0.055 0.000 0.866 2081 D CB 1.069 41.907 40.800 0.064 0.000 1.127 2081 D HN 0.248 nan 8.370 nan 0.000 0.467 2082 L N 3.271 124.531 121.223 0.061 0.000 2.872 2082 L HA 0.095 4.435 4.340 0.000 0.000 0.245 2082 L C 1.046 177.970 176.870 0.090 0.000 1.211 2082 L CA -0.408 54.446 54.840 0.024 0.000 1.013 2082 L CB 0.042 42.125 42.059 0.041 0.000 1.326 2082 L HN 0.248 nan 8.230 nan 0.000 0.525 2083 S N -1.797 113.968 115.700 0.108 0.000 2.669 2083 S HA 0.250 4.720 4.470 0.000 0.000 0.270 2083 S C 0.861 175.537 174.600 0.127 0.000 1.225 2083 S CA -0.647 57.632 58.200 0.131 0.000 0.991 2083 S CB 1.602 64.866 63.200 0.107 0.000 0.987 2083 S HN 0.230 nan 8.310 nan 0.000 0.552 2084 E N 0.867 121.148 120.200 0.134 0.000 2.158 2084 E HA 0.030 4.380 4.350 0.000 0.000 0.191 2084 E C 1.709 178.447 176.600 0.230 0.000 0.982 2084 E CA 0.874 57.359 56.400 0.142 0.000 0.823 2084 E CB -0.334 29.434 29.700 0.113 0.000 0.766 2084 E HN 0.884 nan 8.360 nan 0.000 0.468 2085 G N 0.368 109.262 108.800 0.156 0.000 2.939 2085 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 2085 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 2085 G C 1.023 175.856 174.900 -0.112 0.000 1.125 2085 G CA -0.228 44.932 45.100 0.099 0.000 0.766 2085 G HN 0.032 nan 8.290 nan 0.000 0.541 2086 N N 0.640 119.301 118.700 -0.066 0.000 2.321 2086 N HA 0.138 4.878 4.740 0.000 0.000 0.242 2086 N C 1.369 176.781 175.510 -0.163 0.000 1.141 2086 N CA -0.766 52.224 53.050 -0.100 0.000 0.864 2086 N CB -0.242 38.252 38.487 0.012 0.000 1.100 2086 N HN 0.273 nan 8.380 nan 0.000 0.510 2087 F N -2.148 117.716 119.950 -0.143 0.000 2.494 2087 F HA 0.096 4.623 4.527 0.000 0.000 0.298 2087 F C 1.084 176.789 175.800 -0.158 0.000 1.106 2087 F CA -0.005 57.865 58.000 -0.218 0.000 1.452 2087 F CB -0.927 37.817 39.000 -0.426 0.000 1.085 2087 F HN 0.048 nan 8.300 nan 0.000 0.569 2088 W N 1.099 122.112 121.300 -0.479 0.000 2.468 2088 W HA 0.040 4.700 4.660 0.000 0.000 0.262 2088 W C 2.326 178.893 176.519 0.080 0.000 1.241 2088 W CA 0.968 58.233 57.345 -0.133 0.000 1.232 2088 W CB -0.342 28.952 29.460 -0.277 0.000 1.124 2088 W HN 0.148 nan 8.180 nan 0.000 0.597 2089 A N -0.302 122.643 122.820 0.210 0.000 2.169 2089 A HA 0.026 4.346 4.320 0.000 0.000 0.212 2089 A C 0.895 178.576 177.584 0.161 0.000 1.153 2089 A CA 0.365 52.502 52.037 0.167 0.000 0.756 2089 A CB -0.451 18.612 19.000 0.105 0.000 0.813 2089 A HN 0.051 nan 8.150 nan 0.000 0.471 2090 N N -0.605 118.215 118.700 0.200 0.000 2.458 2090 N HA 0.286 5.026 4.740 0.000 0.000 0.271 2090 N C -0.126 175.471 175.510 0.144 0.000 1.210 2090 N CA -0.434 52.713 53.050 0.160 0.000 0.978 2090 N CB 1.064 39.645 38.487 0.156 0.000 1.206 2090 N HN 0.011 nan 8.380 nan 0.000 0.536 2091 V N 0.765 120.718 119.914 0.064 0.000 2.901 2091 V HA 0.037 4.157 4.120 0.000 0.000 0.307 2091 V C 0.091 176.148 176.094 -0.062 0.000 1.084 2091 V CA 0.281 62.586 62.300 0.008 0.000 1.184 2091 V CB 0.026 31.837 31.823 -0.018 0.000 0.941 2091 V HN 0.520 nan 8.190 nan 0.000 0.493 2092 R N 7.053 127.479 120.500 -0.123 0.000 2.534 2092 R HA 0.629 4.969 4.340 0.000 0.000 0.301 2092 R C -0.657 175.549 176.300 -0.158 0.000 0.961 2092 R CA -0.676 55.251 56.100 -0.288 0.000 0.871 2092 R CB 1.759 31.844 30.300 -0.358 0.000 1.170 2092 R HN 0.774 nan 8.270 nan 0.000 0.446 2093 I N -1.147 119.335 120.570 -0.147 0.000 2.785 2093 I HA 0.675 4.845 4.170 0.000 0.000 0.302 2093 I C -0.554 175.597 176.117 0.057 0.000 1.069 2093 I CA -0.744 60.543 61.300 -0.021 0.000 1.045 2093 I CB 2.011 40.000 38.000 -0.019 0.000 1.236 2093 I HN 0.686 nan 8.210 nan 0.000 0.429 2094 S N 2.439 118.209 115.700 0.117 0.000 2.579 2094 S HA 0.794 5.264 4.470 0.000 0.000 0.272 2094 S C -0.329 174.127 174.600 -0.240 0.000 1.141 2094 S CA -0.527 57.673 58.200 0.000 0.000 0.843 2094 S CB 1.610 64.798 63.200 -0.020 0.000 1.122 2094 S HN 1.191 nan 8.310 nan 0.000 0.468 2095 A N 0.895 123.327 122.820 -0.646 0.000 3.118 2095 A HA 0.321 4.641 4.320 0.000 0.000 0.256 2095 A C 0.572 178.055 177.584 -0.169 0.000 1.667 2095 A CA -0.503 51.083 52.037 -0.751 0.000 1.338 2095 A CB -0.958 17.378 19.000 -1.106 0.000 1.127 2095 A HN 0.752 nan 8.150 nan 0.000 0.634 2096 D N 0.616 120.969 120.400 -0.079 0.000 2.350 2096 D HA -0.094 4.546 4.640 0.000 0.000 0.216 2096 D C 1.113 177.442 176.300 0.048 0.000 0.968 2096 D CA 1.300 55.309 54.000 0.014 0.000 0.894 2096 D CB 0.158 40.969 40.800 0.017 0.000 0.909 2096 D HN 0.834 nan 8.370 nan 0.000 0.520 2097 I N -4.041 116.566 120.570 0.062 0.000 3.426 2097 I HA 0.273 4.443 4.170 0.000 0.000 0.329 2097 I C 1.123 177.315 176.117 0.125 0.000 1.553 2097 I CA -0.841 60.503 61.300 0.073 0.000 1.019 2097 I CB 0.046 38.081 38.000 0.058 0.000 1.376 2097 I HN -0.228 nan 8.210 nan 0.000 0.525 2098 W N 3.392 124.635 121.300 -0.094 0.000 2.355 2098 W HA 0.095 4.755 4.660 -0.000 0.000 0.309 2098 W C 1.883 178.293 176.519 -0.182 0.000 1.206 2098 W CA 2.164 59.427 57.345 -0.136 0.000 1.284 2098 W CB -0.455 28.925 29.460 -0.133 0.000 1.145 2098 W HN 0.504 nan 8.180 nan 0.000 0.502 2099 G N 1.159 109.868 108.800 -0.152 0.000 2.225 2099 G HA2 -0.253 3.707 3.960 0.000 0.000 0.267 2099 G HA3 -0.253 3.707 3.960 0.000 0.000 0.267 2099 G C 0.163 174.693 174.900 -0.616 0.000 1.024 2099 G CA 0.699 45.613 45.100 -0.310 0.000 0.784 2099 G HN 0.438 nan 8.290 nan 0.000 0.507 2100 Q N -1.081 117.977 119.800 -1.237 0.000 2.683 2100 Q HA 0.788 5.128 4.340 0.000 0.000 0.302 2100 Q C -0.134 174.868 176.000 -1.664 0.000 1.042 2100 Q CA -0.048 54.893 55.803 -1.437 0.000 0.773 2100 Q CB 2.042 29.674 28.738 -1.843 0.000 1.508 2100 Q HN 0.930 nan 8.270 nan 0.000 0.459 2101 S N -0.658 114.410 115.700 -1.053 0.000 2.550 2101 S HA 0.803 5.273 4.470 0.000 0.000 0.270 2101 S C -0.899 173.595 174.600 -0.175 0.000 1.145 2101 S CA -0.732 57.117 58.200 -0.586 0.000 0.852 2101 S CB 1.162 64.184 63.200 -0.296 0.000 1.119 2101 S HN 0.480 nan 8.310 nan 0.000 0.465 2102 I N 2.043 122.656 120.570 0.072 0.000 2.512 2102 I HA 0.365 4.535 4.170 0.000 0.000 0.287 2102 I C -0.880 175.263 176.117 0.044 0.000 1.069 2102 I CA -0.663 60.712 61.300 0.125 0.000 1.056 2102 I CB 2.098 40.261 38.000 0.272 0.000 1.229 2102 I HN 0.749 nan 8.210 nan 0.000 0.429 2103 N N 7.227 125.951 118.700 0.041 0.000 2.405 2103 N HA 0.221 4.961 4.740 0.000 0.000 0.260 2103 N C 0.228 175.765 175.510 0.046 0.000 1.152 2103 N CA -0.178 52.897 53.050 0.042 0.000 0.948 2103 N CB 0.614 39.132 38.487 0.050 0.000 1.111 2103 N HN 0.649 nan 8.380 nan 0.000 0.485 2104 I N 0.684 121.263 120.570 0.014 0.000 3.889 2104 I HA 0.300 4.470 4.170 0.000 0.000 0.332 2104 I C -0.252 175.928 176.117 0.105 0.000 1.493 2104 I CA -0.875 60.430 61.300 0.008 0.000 1.158 2104 I CB -0.447 37.429 38.000 -0.206 0.000 1.117 2104 I HN 0.269 nan 8.210 nan 0.000 0.411 2105 Y N 3.324 123.633 120.300 0.016 0.000 2.729 2105 Y HA 0.334 4.884 4.550 0.000 0.000 0.331 2105 Y C 1.444 177.356 175.900 0.021 0.000 1.208 2105 Y CA 1.249 59.360 58.100 0.018 0.000 1.521 2105 Y CB 0.336 38.806 38.460 0.017 0.000 1.233 2105 Y HN 0.534 nan 8.280 nan 0.000 0.539 2106 G N 3.655 112.158 108.800 -0.496 0.000 2.241 2106 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 2106 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 2106 G C -0.026 174.779 174.900 -0.157 0.000 0.998 2106 G CA 0.043 44.918 45.100 -0.374 0.000 0.621 2106 G HN 0.608 nan 8.290 nan 0.000 0.519 2107 D N 0.442 120.812 120.400 -0.049 0.000 2.362 2107 D HA 0.487 5.127 4.640 0.000 0.000 0.242 2107 D C 1.643 177.916 176.300 -0.046 0.000 1.132 2107 D CA 1.100 55.137 54.000 0.062 0.000 0.907 2107 D CB 1.303 42.265 40.800 0.270 0.000 1.195 2107 D HN 0.464 nan 8.370 nan 0.000 0.429 2108 T N -2.346 112.203 114.554 -0.009 0.000 3.016 2108 T HA 0.196 4.546 4.350 0.000 0.000 0.271 2108 T C 0.433 175.128 174.700 -0.008 0.000 0.968 2108 T CA -0.201 61.804 62.100 -0.160 0.000 0.891 2108 T CB 0.624 69.421 68.868 -0.117 0.000 1.149 2108 T HN 0.191 nan 8.240 nan 0.000 0.524 2109 K N 0.692 121.253 120.400 0.269 0.000 2.477 2109 K HA 0.700 5.020 4.320 0.000 0.000 0.255 2109 K C -2.114 174.706 176.600 0.367 0.000 0.952 2109 K CA -1.067 55.418 56.287 0.329 0.000 0.826 2109 K CB 2.755 35.326 32.500 0.119 0.000 1.331 2109 K HN 0.057 nan 8.250 nan 0.000 0.437 2110 L N 1.760 123.059 121.223 0.126 0.000 2.377 2110 L HA 0.388 4.728 4.340 0.000 0.000 0.270 2110 L C -0.553 176.190 176.870 -0.210 0.000 0.991 2110 L CA 0.169 54.835 54.840 -0.291 0.000 0.851 2110 L CB 1.344 43.047 42.059 -0.592 0.000 1.218 2110 L HN 0.848 nan 8.230 nan 0.000 0.420 2114 V N 2.370 122.230 119.914 -0.090 0.000 2.409 2114 V HA 0.566 4.686 4.120 0.000 0.000 0.291 2114 V C 0.112 176.276 176.094 0.117 0.000 1.020 2114 V CA -0.511 61.779 62.300 -0.016 0.000 0.848 2114 V CB 1.441 33.246 31.823 -0.030 0.000 0.990 2114 V HN 0.384 nan 8.190 nan 0.000 0.430 2115 I N 3.822 124.477 120.570 0.142 0.000 2.530 2115 I HA 0.914 5.084 4.170 0.000 0.000 0.297 2115 I C 0.124 176.343 176.117 0.170 0.000 1.011 2115 I CA -0.502 60.912 61.300 0.190 0.000 1.107 2115 I CB 2.081 40.134 38.000 0.088 0.000 1.285 2115 I HN 0.708 nan 8.210 nan 0.000 0.436 2116 A N 6.551 129.482 122.820 0.185 0.000 2.587 2116 A HA 0.728 5.048 4.320 0.000 0.000 0.293 2116 A C -2.474 175.160 177.584 0.084 0.000 1.087 2116 A CA -1.134 50.926 52.037 0.039 0.000 0.692 2116 A CB 1.539 20.446 19.000 -0.155 0.000 1.291 2116 A HN 0.495 nan 8.150 nan 0.000 0.407 2117 P HA 0.059 nan 4.420 nan 0.000 0.237 2117 P C 0.451 177.802 177.300 0.085 0.000 1.178 2117 P CA 1.225 64.374 63.100 0.082 0.000 0.766 2117 P CB 0.408 32.121 31.700 0.023 0.000 0.876 2118 T N -1.428 113.056 114.554 -0.118 0.000 2.802 2118 T HA 0.449 4.799 4.350 0.000 0.000 0.311 2118 T C -3.166 171.154 174.700 -0.634 0.000 1.405 2118 T CA -1.951 59.854 62.100 -0.491 0.000 1.016 2118 T CB 1.241 69.912 68.868 -0.330 0.000 1.352 2118 T HN -0.376 nan 8.240 nan 0.000 0.498 2119 P HA 0.341 nan 4.420 nan 0.000 0.266 2119 P C -0.852 176.082 177.300 -0.610 0.000 1.195 2119 P CA -0.086 62.631 63.100 -0.638 0.000 0.768 2119 P CB 0.524 32.011 31.700 -0.356 0.000 0.838 2120 V N 0.389 119.764 119.914 -0.898 0.000 3.112 2120 V HA 0.646 4.766 4.120 0.000 0.000 0.310 2120 V C -1.285 174.633 176.094 -0.293 0.000 1.364 2120 V CA -0.939 61.049 62.300 -0.519 0.000 1.058 2120 V CB 2.453 33.981 31.823 -0.492 0.000 1.079 2120 V HN 0.221 nan 8.190 nan 0.000 0.463 2121 N N 0.184 118.819 118.700 -0.108 0.000 2.372 2121 N HA 0.793 5.533 4.740 0.000 0.000 0.285 2121 N C -1.218 174.231 175.510 -0.101 0.000 1.008 2121 N CA -0.203 52.831 53.050 -0.027 0.000 0.880 2121 N CB 1.943 40.481 38.487 0.086 0.000 1.239 2121 N HN 0.686 nan 8.380 nan 0.000 0.484 2122 V N 0.441 120.275 119.914 -0.133 0.000 2.789 2122 V HA 0.534 4.654 4.120 0.000 0.000 0.311 2122 V C -0.372 175.578 176.094 -0.241 0.000 1.073 2122 V CA -0.699 61.525 62.300 -0.126 0.000 0.921 2122 V CB 2.147 33.966 31.823 -0.008 0.000 1.009 2122 V HN 0.648 nan 8.190 nan 0.000 0.426 2123 S N 4.801 120.383 115.700 -0.195 0.000 2.561 2123 S HA 0.817 5.287 4.470 0.000 0.000 0.303 2123 S C -1.270 173.240 174.600 -0.151 0.000 1.110 2123 S CA -0.529 57.548 58.200 -0.204 0.000 1.034 2123 S CB 0.782 63.882 63.200 -0.166 0.000 1.010 2123 S HN 0.494 nan 8.310 nan 0.000 0.482 2124 I N 3.417 123.877 120.570 -0.184 0.000 2.533 2124 I HA 0.640 4.810 4.170 0.000 0.000 0.290 2124 I C 0.008 175.961 176.117 -0.272 0.000 1.056 2124 I CA -0.678 60.510 61.300 -0.187 0.000 1.057 2124 I CB 1.312 39.198 38.000 -0.190 0.000 1.240 2124 I HN 0.771 nan 8.210 nan 0.000 0.423 2125 A N 4.531 127.160 122.820 -0.318 0.000 2.374 2125 A HA 0.990 5.310 4.320 0.000 0.000 0.317 2125 A C -0.776 176.646 177.584 -0.271 0.000 1.094 2125 A CA -0.530 51.159 52.037 -0.580 0.000 0.765 2125 A CB 1.900 20.010 19.000 -1.482 0.000 1.268 2125 A HN 0.885 nan 8.150 nan 0.000 0.438 2126 A N 1.116 123.764 122.820 -0.286 0.000 2.449 2126 A HA 0.759 5.079 4.320 0.000 0.000 0.302 2126 A C -1.033 176.470 177.584 -0.136 0.000 1.048 2126 A CA -0.343 51.598 52.037 -0.159 0.000 0.708 2126 A CB 0.909 19.782 19.000 -0.210 0.000 1.274 2126 A HN 0.770 nan 8.150 nan 0.000 0.410 2127 I N 2.834 123.354 120.570 -0.083 0.000 2.595 2127 I HA 0.255 4.425 4.170 0.000 0.000 0.275 2127 I C -2.613 173.485 176.117 -0.031 0.000 1.092 2127 I CA -1.732 59.507 61.300 -0.102 0.000 1.145 2127 I CB 1.767 39.635 38.000 -0.220 0.000 1.276 2127 I HN 0.338 nan 8.210 nan 0.000 0.497 2128 P HA 0.195 nan 4.420 nan 0.000 0.271 2128 P C -0.999 176.374 177.300 0.121 0.000 1.218 2128 P CA -0.098 63.062 63.100 0.100 0.000 0.780 2128 P CB 0.592 32.367 31.700 0.124 0.000 0.901 2129 Q N 0.395 120.291 119.800 0.159 0.000 2.394 2129 Q HA 0.630 4.970 4.340 0.000 0.000 0.273 2129 Q C -0.568 175.549 176.000 0.195 0.000 1.089 2129 Q CA -0.734 55.178 55.803 0.182 0.000 0.812 2129 Q CB 2.216 31.064 28.738 0.184 0.000 1.353 2129 Q HN 0.521 nan 8.270 nan 0.000 0.438 2130 S N -0.938 114.881 115.700 0.198 0.000 2.704 2130 S HA 0.368 4.838 4.470 0.000 0.000 0.296 2130 S C 0.830 175.493 174.600 0.106 0.000 1.138 2130 S CA -0.104 58.192 58.200 0.160 0.000 0.875 2130 S CB 1.359 64.675 63.200 0.193 0.000 1.151 2130 S HN 0.697 nan 8.310 nan 0.000 0.500 2131 S N 0.337 116.068 115.700 0.052 0.000 2.383 2131 S HA -0.149 4.321 4.470 0.000 0.000 0.229 2131 S C 1.634 176.218 174.600 -0.027 0.000 1.030 2131 S CA 1.785 59.994 58.200 0.016 0.000 1.002 2131 S CB -1.494 61.703 63.200 -0.005 0.000 0.829 2131 S HN 1.247 nan 8.310 nan 0.000 0.467 2132 T N -2.222 112.256 114.554 -0.127 0.000 3.040 2132 T HA 0.214 4.564 4.350 0.000 0.000 0.250 2132 T C 0.155 174.653 174.700 -0.338 0.000 1.058 2132 T CA -0.296 61.648 62.100 -0.260 0.000 0.988 2132 T CB -0.201 68.433 68.868 -0.390 0.000 0.993 2132 T HN 0.506 nan 8.240 nan 0.000 0.519 2133 H N 0.572 119.703 119.070 0.102 0.000 2.423 2133 H HA 0.497 5.053 4.556 0.000 0.000 0.237 2133 H C 1.156 176.576 175.328 0.153 0.000 1.391 2133 H CA -0.573 55.550 56.048 0.124 0.000 1.453 2133 H CB 0.858 30.688 29.762 0.114 0.000 1.484 2133 H HN 0.373 nan 8.280 nan 0.000 0.505 2134 G N 0.423 109.382 108.800 0.265 0.000 2.712 2134 G HA2 -0.071 3.889 3.960 0.000 0.000 0.212 2134 G HA3 -0.071 3.889 3.960 0.000 0.000 0.212 2134 G C 0.124 175.277 174.900 0.422 0.000 1.142 2134 G CA 0.112 45.383 45.100 0.285 0.000 0.789 2134 G HN 0.460 nan 8.290 nan 0.000 0.535 2135 W N -0.924 120.480 121.300 0.172 0.000 3.419 2135 W HA 0.490 5.150 4.660 0.000 0.000 0.298 2135 W C -1.483 175.146 176.519 0.182 0.000 1.260 2135 W CA -0.433 57.021 57.345 0.181 0.000 1.199 2135 W CB 1.500 31.062 29.460 0.169 0.000 1.349 2135 W HN 0.193 nan 8.180 nan 0.000 0.557 2136 G N 3.495 112.012 108.800 -0.472 0.000 2.728 2136 G HA2 0.197 4.157 3.960 0.000 0.000 0.294 2136 G HA3 0.197 4.157 3.960 0.000 0.000 0.294 2136 G C -1.435 173.253 174.900 -0.354 0.000 1.398 2136 G CA -0.826 44.160 45.100 -0.190 0.000 1.183 2136 G HN 0.280 nan 8.290 nan 0.000 0.578 2137 N N 2.332 121.054 118.700 0.036 0.000 2.468 2137 N HA 0.303 5.043 4.740 0.000 0.000 0.265 2137 N C -2.328 173.264 175.510 0.137 0.000 1.199 2137 N CA -0.924 52.294 53.050 0.281 0.000 0.928 2137 N CB 1.243 40.039 38.487 0.514 0.000 1.059 2137 N HN 0.193 nan 8.380 nan 0.000 0.467 2138 P HA 0.102 nan 4.420 nan 0.000 0.269 2138 P C 0.503 177.834 177.300 0.051 0.000 1.209 2138 P CA -0.041 62.959 63.100 -0.166 0.000 0.776 2138 P CB 0.682 31.969 31.700 -0.690 0.000 0.876 2139 T N 1.680 116.240 114.554 0.010 0.000 2.896 2139 T HA -0.024 4.326 4.350 0.000 0.000 0.263 2139 T C 0.718 175.481 174.700 0.105 0.000 1.050 2139 T CA 0.959 63.110 62.100 0.086 0.000 1.140 2139 T CB -0.174 68.720 68.868 0.044 0.000 0.877 2139 T HN 0.564 nan 8.240 nan 0.000 0.457 2140 R N -0.540 119.939 120.500 -0.036 0.000 2.690 2140 R HA 0.732 5.072 4.340 0.000 0.000 0.269 2140 R C -1.852 174.270 176.300 -0.298 0.000 1.037 2140 R CA -1.068 55.013 56.100 -0.032 0.000 0.877 2140 R CB 1.051 31.357 30.300 0.011 0.000 1.255 2140 R HN 0.019 nan 8.270 nan 0.000 0.467 2141 A N 2.371 125.042 122.820 -0.249 0.000 2.293 2141 A HA 0.622 4.942 4.320 0.000 0.000 0.302 2141 A C -0.283 177.194 177.584 -0.178 0.000 1.119 2141 A CA -0.840 50.992 52.037 -0.343 0.000 0.823 2141 A CB 0.640 19.507 19.000 -0.221 0.000 1.097 2141 A HN 0.519 nan 8.150 nan 0.000 0.491 2142 I N 1.317 121.769 120.570 -0.196 0.000 2.377 2142 I HA 0.444 4.614 4.170 0.000 0.000 0.293 2142 I C 0.035 176.031 176.117 -0.203 0.000 0.987 2142 I CA -0.403 60.806 61.300 -0.153 0.000 1.185 2142 I CB 1.453 39.368 38.000 -0.143 0.000 1.341 2142 I HN 0.677 nan 8.210 nan 0.000 0.455 2143 R N 4.094 124.454 120.500 -0.233 0.000 2.664 2143 R HA 0.726 5.066 4.340 0.000 0.000 0.286 2143 R C -0.907 175.109 176.300 -0.474 0.000 0.967 2143 R CA -0.743 55.075 56.100 -0.470 0.000 0.933 2143 R CB 1.924 31.722 30.300 -0.837 0.000 1.146 2143 R HN 0.458 nan 8.270 nan 0.000 0.468 2144 V N -1.066 118.546 119.914 -0.504 0.000 2.483 2144 V HA 0.673 4.793 4.120 0.000 0.000 0.297 2144 V C -1.041 174.915 176.094 -0.230 0.000 1.027 2144 V CA -1.179 60.951 62.300 -0.283 0.000 0.855 2144 V CB 0.921 32.608 31.823 -0.225 0.000 0.995 2144 V HN 0.645 nan 8.190 nan 0.000 0.424 2145 W N 2.044 123.429 121.300 0.142 0.000 2.367 2145 W HA 0.602 5.262 4.660 -0.000 0.000 0.369 2145 W C 2.085 178.767 176.519 0.272 0.000 1.276 2145 W CA 0.072 57.513 57.345 0.160 0.000 1.415 2145 W CB 0.891 30.398 29.460 0.078 0.000 1.306 2145 W HN 0.772 nan 8.180 nan 0.000 0.669 2146 T N -1.981 112.826 114.554 0.421 0.000 2.737 2146 T HA -0.351 3.999 4.350 0.000 0.000 0.269 2146 T C 1.069 175.954 174.700 0.309 0.000 1.040 2146 T CA 1.971 64.226 62.100 0.258 0.000 1.142 2146 T CB -0.801 68.121 68.868 0.090 0.000 0.861 2146 T HN 0.572 nan 8.240 nan 0.000 0.456 2147 N N 1.546 120.405 118.700 0.264 0.000 2.550 2147 N HA -0.026 4.714 4.740 0.000 0.000 0.186 2147 N C 1.516 177.142 175.510 0.193 0.000 1.110 2147 N CA 0.647 53.812 53.050 0.193 0.000 0.912 2147 N CB -0.365 38.199 38.487 0.128 0.000 0.968 2147 N HN 0.361 nan 8.380 nan 0.000 0.448 2148 N N -0.620 118.221 118.700 0.235 0.000 2.353 2148 N HA 0.051 4.791 4.740 0.000 0.000 0.185 2148 N C -0.809 174.683 175.510 -0.031 0.000 1.098 2148 N CA 0.167 53.262 53.050 0.075 0.000 0.872 2148 N CB 0.093 38.580 38.487 0.000 0.000 0.970 2148 N HN 0.189 nan 8.380 nan 0.000 0.467 2149 F N 0.961 120.966 119.950 0.092 0.000 2.410 2149 F HA 0.249 4.776 4.527 -0.000 0.000 0.348 2149 F C 0.545 176.455 175.800 0.183 0.000 1.106 2149 F CA -0.538 57.539 58.000 0.129 0.000 1.163 2149 F CB 1.081 40.167 39.000 0.143 0.000 1.129 2149 F HN -0.359 nan 8.300 nan 0.000 0.516 2150 V N 3.387 123.449 119.914 0.247 0.000 2.495 2150 V HA 0.615 4.735 4.120 0.000 0.000 0.298 2150 V C 0.038 176.137 176.094 0.009 0.000 1.031 2150 V CA -1.371 61.013 62.300 0.139 0.000 0.871 2150 V CB 1.421 33.262 31.823 0.030 0.000 0.988 2150 V HN 0.903 nan 8.190 nan 0.000 0.432 2151 A N 4.905 127.626 122.820 -0.165 0.000 2.520 2151 A HA 0.451 4.771 4.320 0.000 0.000 0.245 2151 A C 0.156 177.554 177.584 -0.310 0.000 1.072 2151 A CA -0.067 51.599 52.037 -0.619 0.000 0.761 2151 A CB 0.084 18.789 19.000 -0.491 0.000 1.004 2151 A HN 0.748 nan 8.150 nan 0.000 0.499 2152 Q N 0.816 120.430 119.800 -0.309 0.000 2.241 2152 Q HA 0.326 4.666 4.340 0.000 0.000 0.262 2152 Q C 1.526 177.451 176.000 -0.126 0.000 1.014 2152 Q CA 0.267 55.978 55.803 -0.153 0.000 0.885 2152 Q CB 0.988 29.668 28.738 -0.097 0.000 1.311 2152 Q HN 0.928 nan 8.270 nan 0.000 0.461 2153 T N -2.297 112.212 114.554 -0.075 0.000 2.803 2153 T HA -0.184 4.166 4.350 0.000 0.000 0.269 2153 T C 0.837 175.510 174.700 -0.046 0.000 1.052 2153 T CA 1.746 63.814 62.100 -0.053 0.000 1.136 2153 T CB -0.183 68.665 68.868 -0.033 0.000 0.864 2153 T HN 0.630 nan 8.240 nan 0.000 0.467 2154 D N 0.908 121.283 120.400 -0.042 0.000 2.336 2154 D HA 0.252 4.892 4.640 0.000 0.000 0.229 2154 D C 1.636 177.919 176.300 -0.028 0.000 1.061 2154 D CA 0.547 54.532 54.000 -0.025 0.000 0.875 2154 D CB -0.783 40.011 40.800 -0.010 0.000 0.904 2154 D HN 0.643 nan 8.370 nan 0.000 0.525 2155 G N -0.255 108.509 108.800 -0.061 0.000 2.195 2155 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 2155 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 2155 G C 0.590 175.459 174.900 -0.051 0.000 0.984 2155 G CA 0.601 45.668 45.100 -0.055 0.000 0.633 2155 G HN 0.808 nan 8.290 nan 0.000 0.525 2156 T N -1.927 112.598 114.554 -0.049 0.000 2.849 2156 T HA 0.680 5.030 4.350 0.000 0.000 0.276 2156 T C -0.255 174.395 174.700 -0.083 0.000 0.971 2156 T CA -0.533 61.592 62.100 0.042 0.000 0.949 2156 T CB 1.822 70.729 68.868 0.065 0.000 1.093 2156 T HN 0.380 nan 8.240 nan 0.000 0.545 2157 Y N -0.179 120.179 120.300 0.097 0.000 2.409 2157 Y HA 0.636 5.186 4.550 0.000 0.000 0.343 2157 Y C 0.369 176.452 175.900 0.305 0.000 0.973 2157 Y CA -0.958 57.254 58.100 0.187 0.000 1.064 2157 Y CB 2.058 40.635 38.460 0.194 0.000 1.207 2157 Y HN 0.679 nan 8.280 nan 0.000 0.452 2158 K N 2.179 122.758 120.400 0.298 0.000 2.422 2158 K HA 0.927 5.247 4.320 0.000 0.000 0.251 2158 K C -1.707 174.760 176.600 -0.222 0.000 0.933 2158 K CA -0.699 55.645 56.287 0.094 0.000 0.798 2158 K CB 1.836 34.344 32.500 0.014 0.000 1.238 2158 K HN 0.782 nan 8.250 nan 0.000 0.428 2159 A N 1.904 124.376 122.820 -0.580 0.000 2.454 2159 A HA 0.603 4.923 4.320 0.000 0.000 0.302 2159 A C -1.048 176.297 177.584 -0.398 0.000 1.079 2159 A CA -0.620 50.992 52.037 -0.708 0.000 0.731 2159 A CB 1.768 19.882 19.000 -1.477 0.000 1.299 2159 A HN 0.594 nan 8.150 nan 0.000 0.413 2160 T N 1.857 116.245 114.554 -0.278 0.000 2.795 2160 T HA 0.533 4.883 4.350 0.000 0.000 0.282 2160 T C -0.598 173.989 174.700 -0.188 0.000 0.980 2160 T CA -0.035 61.950 62.100 -0.192 0.000 1.012 2160 T CB 0.595 69.381 68.868 -0.136 0.000 0.936 2160 T HN 0.542 nan 8.240 nan 0.000 0.457 2161 L N 3.402 124.521 121.223 -0.173 0.000 2.333 2161 L HA 0.640 4.980 4.340 0.000 0.000 0.280 2161 L C -0.678 176.109 176.870 -0.137 0.000 1.004 2161 L CA -0.290 54.453 54.840 -0.161 0.000 0.820 2161 L CB 1.511 43.464 42.059 -0.177 0.000 1.247 2161 L HN 0.577 nan 8.230 nan 0.000 0.416 2162 T N 6.011 120.497 114.554 -0.113 0.000 2.812 2162 T HA 0.560 4.910 4.350 0.000 0.000 0.282 2162 T C -0.413 174.246 174.700 -0.069 0.000 0.990 2162 T CA -0.227 61.821 62.100 -0.087 0.000 0.960 2162 T CB 1.243 70.075 68.868 -0.060 0.000 0.948 2162 T HN 0.359 nan 8.240 nan 0.000 0.438 2163 I N 3.237 123.774 120.570 -0.055 0.000 2.378 2163 I HA 0.422 4.592 4.170 0.000 0.000 0.291 2163 I C 0.674 176.869 176.117 0.131 0.000 0.992 2163 I CA -0.603 60.689 61.300 -0.015 0.000 1.154 2163 I CB 1.747 39.701 38.000 -0.077 0.000 1.315 2163 I HN 0.666 nan 8.210 nan 0.000 0.448 2164 S N 1.957 117.727 115.700 0.117 0.000 2.745 2164 S HA 0.288 4.758 4.470 0.000 0.000 0.292 2164 S C 1.112 175.765 174.600 0.089 0.000 1.133 2164 S CA -0.106 58.169 58.200 0.124 0.000 0.998 2164 S CB 1.463 64.669 63.200 0.010 0.000 1.087 2164 S HN 0.739 nan 8.310 nan 0.000 0.551 2165 T N -1.357 113.053 114.554 -0.240 0.000 3.025 2165 T HA -0.100 4.250 4.350 0.000 0.000 0.270 2165 T C 1.242 175.854 174.700 -0.145 0.000 1.126 2165 T CA 1.555 63.401 62.100 -0.423 0.000 1.105 2165 T CB -0.814 67.685 68.868 -0.616 0.000 0.884 2165 T HN 0.653 nan 8.240 nan 0.000 0.522 2166 N N 1.322 119.972 118.700 -0.084 0.000 2.463 2166 N HA -0.025 4.715 4.740 0.000 0.000 0.181 2166 N C 1.071 176.569 175.510 -0.019 0.000 1.078 2166 N CA 0.671 53.693 53.050 -0.047 0.000 0.902 2166 N CB -0.011 38.452 38.487 -0.040 0.000 0.970 2166 N HN 0.360 nan 8.380 nan 0.000 0.451 2167 D N -1.601 118.797 120.400 -0.003 0.000 2.366 2167 D HA 0.069 4.709 4.640 0.000 0.000 0.205 2167 D C -0.376 175.908 176.300 -0.028 0.000 1.022 2167 D CA 0.403 54.391 54.000 -0.020 0.000 0.868 2167 D CB 0.400 41.176 40.800 -0.039 0.000 0.953 2167 D HN 0.029 nan 8.370 nan 0.000 0.514 2168 S N 1.164 116.885 115.700 0.035 0.000 2.721 2168 S HA 0.246 4.716 4.470 0.000 0.000 0.264 2168 S C -2.030 172.610 174.600 0.066 0.000 1.161 2168 S CA -1.382 56.844 58.200 0.043 0.000 1.113 2168 S CB 1.772 65.036 63.200 0.107 0.000 1.079 2168 S HN -0.240 nan 8.310 nan 0.000 0.479 2169 P HA -0.137 nan 4.420 nan 0.000 0.216 2169 P C 1.073 178.384 177.300 0.018 0.000 1.150 2169 P CA 1.268 64.377 63.100 0.015 0.000 0.843 2169 P CB 0.128 31.844 31.700 0.026 0.000 0.787 2170 N N -1.174 117.545 118.700 0.033 0.000 2.270 2170 N HA -0.128 4.612 4.740 0.000 0.000 0.181 2170 N C 1.508 177.096 175.510 0.130 0.000 1.016 2170 N CA 0.486 53.561 53.050 0.042 0.000 0.870 2170 N CB -0.871 37.631 38.487 0.026 0.000 0.979 2170 N HN -0.085 nan 8.380 nan 0.000 0.431 2171 F N 1.497 121.439 119.950 -0.012 0.000 2.102 2171 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 2171 F C 2.086 177.887 175.800 0.002 0.000 1.105 2171 F CA 1.289 59.309 58.000 0.034 0.000 1.239 2171 F CB -1.212 37.827 39.000 0.065 0.000 0.991 2171 F HN 0.105 nan 8.300 nan 0.000 0.474 2172 N N -0.414 118.248 118.700 -0.064 0.000 2.084 2172 N HA -0.175 4.565 4.740 0.000 0.000 0.190 2172 N C 1.703 177.138 175.510 -0.125 0.000 1.030 2172 N CA 2.429 55.358 53.050 -0.201 0.000 0.849 2172 N CB -0.502 37.896 38.487 -0.147 0.000 1.012 2172 N HN 0.266 nan 8.380 nan 0.000 0.423 2173 T N 0.538 115.030 114.554 -0.104 0.000 2.684 2173 T HA -0.066 4.284 4.350 0.000 0.000 0.267 2173 T C 1.895 176.484 174.700 -0.186 0.000 1.036 2173 T CA 1.380 63.367 62.100 -0.189 0.000 1.148 2173 T CB -0.276 68.397 68.868 -0.324 0.000 0.863 2173 T HN 0.232 nan 8.240 nan 0.000 0.436 2174 I N 1.242 121.761 120.570 -0.086 0.000 2.252 2174 I HA -0.121 4.049 4.170 0.000 0.000 0.245 2174 I C 2.889 179.078 176.117 0.120 0.000 1.102 2174 I CA 1.037 62.385 61.300 0.079 0.000 1.385 2174 I CB -0.460 37.644 38.000 0.173 0.000 1.064 2174 I HN 0.176 nan 8.210 nan 0.000 0.414 2175 A N 0.420 123.283 122.820 0.071 0.000 2.070 2175 A HA -0.165 4.155 4.320 0.000 0.000 0.220 2175 A C 2.136 179.687 177.584 -0.054 0.000 1.159 2175 A CA 2.066 54.109 52.037 0.009 0.000 0.656 2175 A CB -0.860 18.054 19.000 -0.143 0.000 0.800 2175 A HN 0.538 nan 8.150 nan 0.000 0.453 2176 T N -3.613 110.931 114.554 -0.017 0.000 3.085 2176 T HA 0.201 4.551 4.350 0.000 0.000 0.264 2176 T C -0.110 174.719 174.700 0.214 0.000 1.019 2176 T CA 0.174 62.276 62.100 0.003 0.000 0.910 2176 T CB -0.010 68.826 68.868 -0.053 0.000 1.059 2176 T HN 0.164 nan 8.240 nan 0.000 0.542 2177 D N 1.427 121.982 120.400 0.259 0.000 2.396 2177 D HA 0.593 5.233 4.640 0.000 0.000 0.225 2177 D C 1.167 177.582 176.300 0.191 0.000 1.121 2177 D CA -0.447 53.694 54.000 0.235 0.000 0.853 2177 D CB 1.280 42.227 40.800 0.244 0.000 1.043 2177 D HN 0.186 nan 8.370 nan 0.000 0.500 2178 A N 3.392 126.262 122.820 0.082 0.000 2.121 2178 A HA 0.084 4.404 4.320 0.000 0.000 0.218 2178 A C 1.817 179.318 177.584 -0.138 0.000 1.154 2178 A CA 1.408 53.307 52.037 -0.230 0.000 0.679 2178 A CB -0.080 18.813 19.000 -0.180 0.000 0.795 2178 A HN 0.569 nan 8.150 nan 0.000 0.458 2179 A N -1.408 121.400 122.820 -0.019 0.000 2.147 2179 A HA 0.314 4.634 4.320 0.000 0.000 0.211 2179 A C 0.522 178.107 177.584 0.001 0.000 1.160 2179 A CA 1.015 53.045 52.037 -0.012 0.000 0.781 2179 A CB 0.189 19.197 19.000 0.013 0.000 0.842 2179 A HN 0.354 nan 8.150 nan 0.000 0.475 2180 D N -1.040 119.392 120.400 0.053 0.000 2.474 2180 D HA 0.163 4.803 4.640 0.000 0.000 0.234 2180 D C -0.048 176.344 176.300 0.152 0.000 1.323 2180 D CA 0.481 54.523 54.000 0.069 0.000 0.915 2180 D CB 0.306 41.116 40.800 0.017 0.000 1.487 2180 D HN 0.005 nan 8.370 nan 0.000 0.524 2181 S N 0.638 116.403 115.700 0.110 0.000 2.601 2181 S HA 0.316 4.786 4.470 0.000 0.000 0.244 2181 S C 0.066 174.727 174.600 0.101 0.000 1.001 2181 S CA -0.385 57.908 58.200 0.155 0.000 0.984 2181 S CB 0.296 63.633 63.200 0.229 0.000 0.842 2181 S HN 0.131 nan 8.310 nan 0.000 0.474 2182 V N 2.350 122.310 119.914 0.077 0.000 2.350 2182 V HA 0.364 4.484 4.120 0.000 0.000 0.276 2182 V C 0.087 176.228 176.094 0.078 0.000 1.028 2182 V CA -0.731 61.599 62.300 0.051 0.000 0.860 2182 V CB 1.295 33.130 31.823 0.021 0.000 0.990 2182 V HN 0.357 nan 8.190 nan 0.000 0.453 2183 V N 5.348 125.309 119.914 0.078 0.000 2.508 2183 V HA 0.173 4.293 4.120 0.000 0.000 0.281 2183 V C 1.344 177.628 176.094 0.315 0.000 1.041 2183 V CA 0.743 63.146 62.300 0.172 0.000 1.016 2183 V CB 1.248 33.136 31.823 0.109 0.000 0.984 2183 V HN 1.083 nan 8.190 nan 0.000 0.478 2184 T N 0.372 115.113 114.554 0.312 0.000 3.010 2184 T HA 0.274 4.624 4.350 0.000 0.000 0.257 2184 T C 0.495 175.493 174.700 0.496 0.000 1.020 2184 T CA -0.140 62.142 62.100 0.303 0.000 0.938 2184 T CB 0.150 69.092 68.868 0.123 0.000 1.049 2184 T HN 0.529 nan 8.240 nan 0.000 0.522 2188 L N 5.222 126.341 121.223 -0.173 0.000 2.362 2188 L HA 0.592 4.932 4.340 0.000 0.000 0.275 2188 L C -1.206 175.513 176.870 -0.252 0.000 0.998 2188 L CA -0.607 54.132 54.840 -0.168 0.000 0.820 2188 L CB 1.812 43.744 42.059 -0.212 0.000 1.270 2188 L HN 0.319 nan 8.230 nan 0.000 0.415 2189 F N 2.581 122.419 119.950 -0.187 0.000 2.405 2189 F HA 0.455 4.982 4.527 -0.000 0.000 0.355 2189 F C 0.101 175.818 175.800 -0.140 0.000 1.121 2189 F CA -0.673 57.253 58.000 -0.124 0.000 1.112 2189 F CB 1.570 40.495 39.000 -0.126 0.000 1.126 2189 F HN -0.019 nan 8.300 nan 0.000 0.481 2190 V N 2.911 122.836 119.914 0.017 0.000 2.444 2190 V HA 0.808 4.928 4.120 0.000 0.000 0.294 2190 V C 0.155 176.241 176.094 -0.014 0.000 1.022 2190 V CA -0.766 61.510 62.300 -0.039 0.000 0.850 2190 V CB 1.427 33.188 31.823 -0.103 0.000 0.992 2190 V HN 0.878 nan 8.190 nan 0.000 0.426 2191 G N 2.151 110.936 108.800 -0.025 0.000 2.542 2191 G HA2 0.717 4.677 3.960 0.000 0.000 0.311 2191 G HA3 0.717 4.677 3.960 0.000 0.000 0.311 2191 G C -0.974 173.895 174.900 -0.052 0.000 1.298 2191 G CA -0.534 44.555 45.100 -0.019 0.000 0.973 2191 G HN 0.806 nan 8.290 nan 0.000 0.487 2192 S N -0.236 115.439 115.700 -0.043 0.000 2.567 2192 S HA 0.340 4.810 4.470 0.000 0.000 0.270 2192 S C -0.016 174.561 174.600 -0.039 0.000 1.152 2192 S CA -0.565 57.601 58.200 -0.055 0.000 0.835 2192 S CB 1.407 64.567 63.200 -0.066 0.000 1.115 2192 S HN 0.814 nan 8.310 nan 0.000 0.459 2193 N N 1.418 120.093 118.700 -0.041 0.000 2.270 2193 N HA 0.133 4.873 4.740 0.000 0.000 0.198 2193 N C -0.027 175.452 175.510 -0.051 0.000 1.117 2193 N CA -0.129 52.904 53.050 -0.028 0.000 0.845 2193 N CB 0.503 38.986 38.487 -0.007 0.000 0.980 2193 N HN 0.310 nan 8.380 nan 0.000 0.486 2194 S N -0.365 115.294 115.700 -0.069 0.000 2.503 2194 S HA 0.313 4.783 4.470 0.000 0.000 0.301 2194 S C -0.356 174.206 174.600 -0.064 0.000 1.087 2194 S CA -0.615 57.537 58.200 -0.080 0.000 1.042 2194 S CB 1.332 64.461 63.200 -0.118 0.000 1.043 2194 S HN 0.003 nan 8.310 nan 0.000 0.489 2195 D N 2.710 123.076 120.400 -0.057 0.000 2.319 2195 D HA 0.133 4.773 4.640 0.000 0.000 0.230 2195 D C -0.163 176.106 176.300 -0.052 0.000 1.094 2195 D CA 0.435 54.407 54.000 -0.048 0.000 0.856 2195 D CB -0.255 40.522 40.800 -0.038 0.000 0.915 2195 D HN 0.655 nan 8.370 nan 0.000 0.517 2196 N N 0.931 119.594 118.700 -0.061 0.000 2.664 2196 N HA 0.239 4.979 4.740 0.000 0.000 0.268 2196 N C -1.131 174.341 175.510 -0.065 0.000 1.222 2196 N CA -0.308 52.707 53.050 -0.059 0.000 0.805 2196 N CB 0.902 39.360 38.487 -0.048 0.000 1.399 2196 N HN -0.038 nan 8.380 nan 0.000 0.547 2197 I N -0.958 119.572 120.570 -0.066 0.000 3.074 2197 I HA 0.734 4.904 4.170 0.000 0.000 0.310 2197 I C -1.099 174.975 176.117 -0.072 0.000 1.153 2197 I CA -0.662 60.605 61.300 -0.055 0.000 0.993 2197 I CB 2.361 40.329 38.000 -0.054 0.000 1.237 2197 I HN 0.128 nan 8.210 nan 0.000 0.443 2198 S N 2.825 118.489 115.700 -0.060 0.000 2.564 2198 S HA 0.727 5.197 4.470 0.000 0.000 0.274 2198 S C -0.882 173.647 174.600 -0.118 0.000 1.124 2198 S CA -0.713 57.419 58.200 -0.113 0.000 0.869 2198 S CB 2.021 65.168 63.200 -0.087 0.000 1.105 2198 S HN 0.521 nan 8.310 nan 0.000 0.472 2199 L N 1.991 123.085 121.223 -0.214 0.000 2.346 2199 L HA 0.744 5.084 4.340 0.000 0.000 0.274 2199 L C -0.888 175.920 176.870 -0.104 0.000 1.007 2199 L CA -0.669 54.062 54.840 -0.181 0.000 0.818 2199 L CB 1.698 43.585 42.059 -0.286 0.000 1.284 2199 L HN 0.525 nan 8.230 nan 0.000 0.424 2200 D N 1.104 121.542 120.400 0.063 0.000 2.602 2200 D HA 0.246 4.886 4.640 0.000 0.000 0.236 2200 D C -0.729 175.722 176.300 0.251 0.000 1.209 2200 D CA -0.313 53.842 54.000 0.259 0.000 0.831 2200 D CB 1.545 42.449 40.800 0.173 0.000 1.478 2200 D HN 0.485 nan 8.370 nan 0.000 0.438 2201 N N 1.180 120.100 118.700 0.366 0.000 2.705 2201 N HA -0.192 4.548 4.740 0.000 0.000 0.255 2201 N C -0.394 175.206 175.510 0.149 0.000 1.008 2201 N CA 0.581 53.819 53.050 0.313 0.000 0.742 2201 N CB -1.233 37.330 38.487 0.126 0.000 0.906 2201 N HN 0.459 nan 8.380 nan 0.000 0.541 2202 I N 0.747 121.493 120.570 0.294 0.000 2.436 2202 I HA 0.045 4.215 4.170 0.000 0.000 0.289 2202 I C 0.940 177.185 176.117 0.213 0.000 1.083 2202 I CA 0.188 61.580 61.300 0.154 0.000 1.372 2202 I CB 0.322 38.404 38.000 0.135 0.000 1.408 2202 I HN 0.155 nan 8.210 nan 0.000 0.516 2203 K N 5.397 125.745 120.400 -0.086 0.000 2.512 2203 K HA 0.616 4.936 4.320 0.000 0.000 0.263 2203 K C -1.491 174.976 176.600 -0.222 0.000 0.966 2203 K CA -0.869 55.360 56.287 -0.098 0.000 0.851 2203 K CB 1.759 34.036 32.500 -0.373 0.000 1.395 2203 K HN 0.118 nan 8.250 nan 0.000 0.440 2204 F N 1.040 121.042 119.950 0.086 0.000 2.421 2204 F HA 0.477 5.004 4.527 -0.000 0.000 0.337 2204 F C 0.438 176.285 175.800 0.079 0.000 1.105 2204 F CA -0.003 58.062 58.000 0.108 0.000 1.049 2204 F CB 2.302 41.402 39.000 0.167 0.000 1.139 2204 F HN 0.780 nan 8.300 nan 0.000 0.479 2205 T N -0.562 114.148 114.554 0.259 0.000 2.841 2205 T HA 0.512 4.862 4.350 0.000 0.000 0.296 2205 T C -0.609 174.171 174.700 0.133 0.000 1.166 2205 T CA -1.299 60.885 62.100 0.141 0.000 1.007 2205 T CB 1.687 70.583 68.868 0.045 0.000 1.253 2205 T HN 0.444 nan 8.240 nan 0.000 0.511 2206 K N 0.000 120.443 120.400 0.071 0.000 2.780 2206 K HA 0.000 4.320 4.320 0.000 0.000 0.191 2206 K CA 0.000 56.308 56.287 0.036 0.000 0.838 2206 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2206 K HN 0.000 nan 8.250 nan 0.000 0.543