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 1bi2_1_B DATA FIRST_RESID 3 DATA SEQUENCE DLVDTTEMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAC DATA SEQUENCE RWEHVMSDEV ERRLVKVLKD VSRSPFGNPI PGLDELGV 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.260 176.300 -0.067 0.000 2.045 3 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 3 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 4 L N 4.801 125.988 121.223 -0.059 0.000 2.011 4 L HA -0.392 nan 4.340 nan 0.000 0.225 4 L C 1.197 178.022 176.870 -0.076 0.000 1.084 4 L CA 3.639 58.438 54.840 -0.067 0.000 0.791 4 L CB -0.584 41.443 42.059 -0.053 0.000 0.898 4 L HN 0.379 8.580 8.230 -0.048 0.000 0.440 5 V N -2.234 117.639 119.914 -0.068 0.000 2.261 5 V HA -0.459 nan 4.120 nan 0.000 0.246 5 V C 1.186 177.210 176.094 -0.115 0.000 1.047 5 V CA 3.906 66.165 62.300 -0.068 0.000 1.015 5 V CB -0.556 31.239 31.823 -0.047 0.000 0.642 5 V HN 0.010 8.165 8.190 -0.059 0.000 0.446 6 D N -2.011 118.274 120.400 -0.192 0.000 2.144 6 D HA -0.233 nan 4.640 nan 0.000 0.199 6 D C 2.566 178.669 176.300 -0.329 0.000 0.984 6 D CA 3.542 57.273 54.000 -0.448 0.000 0.834 6 D CB -0.462 40.059 40.800 -0.466 0.000 0.955 6 D HN -0.421 8.031 8.370 -0.149 -0.171 0.465 7 T N 2.809 117.281 114.554 -0.136 0.000 2.777 7 T HA -0.195 nan 4.350 nan 0.000 0.266 7 T C 2.205 176.939 174.700 0.057 0.000 1.040 7 T CA 4.764 66.857 62.100 -0.012 0.000 1.141 7 T CB -0.381 68.457 68.868 -0.050 0.000 0.868 7 T HN 0.383 8.533 8.240 -0.127 0.014 0.444 8 T N 4.920 119.456 114.554 -0.029 0.000 2.708 8 T HA -0.299 nan 4.350 nan 0.000 0.266 8 T C 1.656 176.420 174.700 0.107 0.000 1.037 8 T CA 5.293 67.397 62.100 0.006 0.000 1.146 8 T CB -0.650 68.200 68.868 -0.030 0.000 0.865 8 T HN -0.258 7.938 8.240 -0.072 0.000 0.435 9 E N 1.239 121.486 120.200 0.078 0.000 2.153 9 E HA -0.362 nan 4.350 nan 0.000 0.194 9 E C 2.167 178.908 176.600 0.235 0.000 0.988 9 E CA 2.998 59.492 56.400 0.157 0.000 0.811 9 E CB -0.333 29.492 29.700 0.209 0.000 0.746 9 E HN -0.048 8.312 8.360 0.001 0.000 0.466 10 M N -0.035 119.721 119.600 0.259 0.000 2.288 10 M HA -0.283 nan 4.480 nan 0.000 0.266 10 M C 1.950 178.345 176.300 0.160 0.000 1.072 10 M CA 3.522 58.963 55.300 0.234 0.000 1.132 10 M CB 0.088 32.834 32.600 0.243 0.000 1.386 10 M HN -0.520 7.761 8.290 0.190 0.123 0.432 11 Y N -0.724 119.605 120.300 0.049 0.000 2.220 11 Y HA -0.327 nan 4.550 nan 0.000 0.291 11 Y C 2.274 178.202 175.900 0.048 0.000 1.129 11 Y CA 4.234 62.357 58.100 0.039 0.000 1.161 11 Y CB -0.212 38.264 38.460 0.027 0.000 0.997 11 Y HN -0.452 8.000 8.280 0.449 0.097 0.522 12 L N -1.868 119.477 121.223 0.203 0.000 2.093 12 L HA -0.426 nan 4.340 nan 0.000 0.208 12 L C 2.135 179.080 176.870 0.126 0.000 1.085 12 L CA 3.253 58.182 54.840 0.147 0.000 0.755 12 L CB -0.458 41.677 42.059 0.127 0.000 0.904 12 L HN 0.447 8.815 8.230 0.230 0.000 0.435 13 R N -1.102 119.448 120.500 0.083 0.000 2.075 13 R HA -0.295 nan 4.340 nan 0.000 0.232 13 R C 2.016 178.342 176.300 0.043 0.000 1.126 13 R CA 3.839 59.950 56.100 0.018 0.000 0.963 13 R CB -0.062 30.201 30.300 -0.063 0.000 0.858 13 R HN -0.095 8.235 8.270 0.100 0.000 0.435 14 T N 2.870 117.430 114.554 0.010 0.000 2.708 14 T HA -0.255 nan 4.350 nan 0.000 0.266 14 T C 2.194 176.901 174.700 0.012 0.000 1.037 14 T CA 5.078 67.162 62.100 -0.027 0.000 1.146 14 T CB -0.585 68.207 68.868 -0.127 0.000 0.865 14 T HN -0.176 8.069 8.240 0.008 0.000 0.435 15 I N 1.590 122.182 120.570 0.038 0.000 2.163 15 I HA -0.565 nan 4.170 nan 0.000 0.243 15 I C 0.913 177.074 176.117 0.075 0.000 1.085 15 I CA 4.437 65.766 61.300 0.048 0.000 1.347 15 I CB -0.244 37.798 38.000 0.071 0.000 1.044 15 I HN -0.070 8.165 8.210 0.042 0.000 0.408 16 Y N -0.027 120.269 120.300 -0.007 0.000 2.128 16 Y HA -0.614 nan 4.550 nan 0.000 0.284 16 Y C 1.850 177.742 175.900 -0.014 0.000 1.154 16 Y CA 4.016 62.113 58.100 -0.005 0.000 1.149 16 Y CB -0.141 38.319 38.460 0.000 0.000 0.976 16 Y HN -0.281 8.139 8.280 0.234 0.000 0.505 17 E N -0.875 119.472 120.200 0.244 0.000 2.058 17 E HA -0.468 nan 4.350 nan 0.000 0.194 17 E C 2.551 179.169 176.600 0.031 0.000 0.997 17 E CA 3.208 59.690 56.400 0.136 0.000 0.801 17 E CB -0.221 29.517 29.700 0.064 0.000 0.746 17 E HN -0.190 8.307 8.360 0.229 0.000 0.450 18 L N -1.001 120.225 121.223 0.005 0.000 1.990 18 L HA -0.499 nan 4.340 nan 0.000 0.213 18 L C 2.116 178.962 176.870 -0.041 0.000 1.072 18 L CA 3.431 58.258 54.840 -0.022 0.000 0.755 18 L CB -0.334 41.711 42.059 -0.024 0.000 0.889 18 L HN -0.069 8.172 8.230 0.018 0.000 0.432 19 E N -1.873 118.287 120.200 -0.066 0.000 2.070 19 E HA -0.444 nan 4.350 nan 0.000 0.197 19 E C 3.072 179.605 176.600 -0.111 0.000 1.004 19 E CA 3.155 59.492 56.400 -0.106 0.000 0.805 19 E CB -0.467 29.125 29.700 -0.180 0.000 0.744 19 E HN -0.273 8.053 8.360 -0.057 0.000 0.451 20 E N -0.142 119.981 120.200 -0.127 0.000 2.160 20 E HA -0.254 nan 4.350 nan 0.000 0.195 20 E C 1.886 178.467 176.600 -0.032 0.000 0.991 20 E CA 2.486 58.838 56.400 -0.080 0.000 0.810 20 E CB -0.135 29.563 29.700 -0.004 0.000 0.742 20 E HN -0.179 8.032 8.360 -0.141 0.065 0.466 21 E N -4.214 115.970 120.200 -0.027 0.000 2.435 21 E HA -0.068 nan 4.350 nan 0.000 0.195 21 E C 0.217 176.801 176.600 -0.026 0.000 1.029 21 E CA 0.028 56.415 56.400 -0.021 0.000 0.865 21 E CB 0.565 30.252 29.700 -0.023 0.000 0.833 21 E HN -0.273 7.924 8.360 -0.030 0.145 0.510 22 G N -1.853 106.927 108.800 -0.034 0.000 2.159 22 G HA2 -0.392 nan 3.960 nan 0.000 0.227 22 G HA3 -0.392 nan 3.960 nan 0.000 0.227 22 G C -0.496 174.387 174.900 -0.029 0.000 0.986 22 G CA 0.162 45.243 45.100 -0.032 0.000 0.651 22 G HN -0.312 7.763 8.290 -0.044 0.189 0.523 23 V N 0.084 119.979 119.914 -0.031 0.000 2.904 23 V HA 0.100 nan 4.120 nan 0.000 0.305 23 V C -0.150 175.927 176.094 -0.028 0.000 1.067 23 V CA -0.165 62.119 62.300 -0.027 0.000 1.044 23 V CB 0.842 32.649 31.823 -0.027 0.000 1.050 23 V HN -0.378 7.736 8.190 -0.033 0.056 0.475 24 T N 4.418 118.958 114.554 -0.023 0.000 2.771 24 T HA 0.396 nan 4.350 nan 0.000 0.291 24 T C -2.142 172.548 174.700 -0.017 0.000 0.954 24 T CA -2.379 59.709 62.100 -0.020 0.000 1.045 24 T CB 0.458 69.317 68.868 -0.015 0.000 0.917 24 T HN -0.045 8.182 8.240 -0.021 0.000 0.484 25 P HA 0.056 nan 4.420 nan 0.000 0.267 25 P C -2.069 175.231 177.300 -0.001 0.000 1.328 25 P CA 0.214 63.309 63.100 -0.008 0.000 0.990 25 P CB -0.326 31.373 31.700 -0.002 0.000 1.168 26 L N 2.093 123.314 121.223 -0.004 0.000 2.341 26 L HA 0.395 nan 4.340 nan 0.000 0.278 26 L C 0.790 177.663 176.870 0.006 0.000 1.005 26 L CA -1.292 53.550 54.840 0.003 0.000 0.818 26 L CB 1.837 43.895 42.059 -0.002 0.000 1.259 26 L HN -0.306 7.918 8.230 -0.011 0.000 0.418 27 R N 4.798 125.310 120.500 0.020 0.000 2.133 27 R HA -0.512 nan 4.340 nan 0.000 0.247 27 R C 1.618 177.928 176.300 0.018 0.000 1.151 27 R CA 4.540 60.660 56.100 0.034 0.000 0.971 27 R CB -0.438 29.891 30.300 0.048 0.000 0.866 27 R HN 0.977 9.261 8.270 0.023 0.000 0.447 28 A N -2.532 120.294 122.820 0.009 0.000 1.930 28 A HA -0.113 nan 4.320 nan 0.000 0.217 28 A C 2.288 179.866 177.584 -0.010 0.000 1.175 28 A CA 2.558 54.597 52.037 0.002 0.000 0.627 28 A CB -0.816 18.185 19.000 0.002 0.000 0.815 28 A HN 0.234 8.376 8.150 0.010 0.014 0.443 29 R N -1.117 119.373 120.500 -0.016 0.000 2.090 29 R HA -0.166 nan 4.340 nan 0.000 0.228 29 R C 2.533 178.805 176.300 -0.047 0.000 1.110 29 R CA 1.898 57.981 56.100 -0.028 0.000 0.973 29 R CB -0.311 29.973 30.300 -0.026 0.000 0.869 29 R HN -0.281 7.878 8.270 -0.011 0.104 0.440 30 I N 0.133 120.670 120.570 -0.056 0.000 2.179 30 I HA -0.509 nan 4.170 nan 0.000 0.242 30 I C 1.410 177.452 176.117 -0.124 0.000 1.088 30 I CA 3.951 65.183 61.300 -0.114 0.000 1.357 30 I CB -0.392 37.533 38.000 -0.126 0.000 1.051 30 I HN 0.229 8.417 8.210 -0.035 0.000 0.409 31 A N -1.163 121.620 122.820 -0.062 0.000 1.851 31 A HA -0.415 nan 4.320 nan 0.000 0.216 31 A C 1.926 179.488 177.584 -0.036 0.000 1.195 31 A CA 3.412 55.430 52.037 -0.032 0.000 0.622 31 A CB -1.241 17.762 19.000 0.006 0.000 0.831 31 A HN 0.222 8.244 8.150 -0.034 0.108 0.444 32 E N -1.468 118.714 120.200 -0.030 0.000 2.130 32 E HA -0.330 nan 4.350 nan 0.000 0.196 32 E C 2.067 178.645 176.600 -0.037 0.000 0.998 32 E CA 2.568 58.952 56.400 -0.027 0.000 0.806 32 E CB 0.179 29.865 29.700 -0.024 0.000 0.738 32 E HN -0.424 7.921 8.360 -0.026 0.000 0.459 33 R N -1.885 118.583 120.500 -0.054 0.000 2.119 33 R HA -0.130 nan 4.340 nan 0.000 0.222 33 R C 1.661 177.923 176.300 -0.064 0.000 1.088 33 R CA 1.853 57.917 56.100 -0.061 0.000 0.984 33 R CB 0.394 30.650 30.300 -0.074 0.000 0.884 33 R HN -0.162 7.870 8.270 -0.060 0.202 0.447 34 L N -3.413 117.760 121.223 -0.083 0.000 2.592 34 L HA -0.022 nan 4.340 nan 0.000 0.227 34 L C -0.672 176.181 176.870 -0.029 0.000 1.127 34 L CA 0.305 55.099 54.840 -0.077 0.000 0.884 34 L CB 0.407 42.372 42.059 -0.157 0.000 1.065 34 L HN -0.091 7.983 8.230 -0.094 0.100 0.457 35 E N -5.722 114.464 120.200 -0.022 0.000 2.883 35 E HA -0.411 nan 4.350 nan 0.000 0.271 35 E C -0.898 175.707 176.600 0.009 0.000 1.049 35 E CA 1.443 57.840 56.400 -0.005 0.000 0.817 35 E CB -3.088 26.612 29.700 0.001 0.000 1.407 35 E HN -0.050 8.107 8.360 -0.033 0.183 0.434 36 Q N -1.992 117.816 119.800 0.013 0.000 2.215 36 Q HA 0.100 nan 4.340 nan 0.000 0.256 36 Q C -0.747 175.275 176.000 0.038 0.000 0.972 36 Q CA -0.828 54.999 55.803 0.040 0.000 0.889 36 Q CB 2.340 31.126 28.738 0.080 0.000 1.281 36 Q HN -0.426 7.798 8.270 -0.005 0.043 0.456 37 S N 1.021 116.748 115.700 0.044 0.000 2.580 37 S HA 0.016 nan 4.470 nan 0.000 0.274 37 S C 1.529 176.157 174.600 0.046 0.000 1.329 37 S CA -0.172 58.050 58.200 0.036 0.000 1.036 37 S CB 1.630 64.848 63.200 0.030 0.000 0.919 37 S HN 0.250 8.589 8.310 0.049 0.000 0.515 38 G N 2.961 111.782 108.800 0.036 0.000 2.491 38 G HA2 -0.220 nan 3.960 nan 0.000 0.218 38 G HA3 -0.220 nan 3.960 nan 0.000 0.218 38 G C -0.531 174.394 174.900 0.043 0.000 1.180 38 G CA 2.611 47.735 45.100 0.039 0.000 0.774 38 G HN 0.811 9.117 8.290 0.027 0.000 0.562 39 P HA -0.150 nan 4.420 nan 0.000 0.217 39 P C 1.787 179.105 177.300 0.029 0.000 1.148 39 P CA 3.073 66.188 63.100 0.025 0.000 0.828 39 P CB -0.318 31.392 31.700 0.018 0.000 0.783 40 T N 0.952 115.532 114.554 0.042 0.000 2.770 40 T HA -0.152 nan 4.350 nan 0.000 0.263 40 T C 1.965 176.709 174.700 0.074 0.000 1.039 40 T CA 4.781 66.910 62.100 0.049 0.000 1.142 40 T CB -0.339 68.569 68.868 0.066 0.000 0.868 40 T HN -0.619 7.530 8.240 0.045 0.118 0.435 41 V N -0.554 119.442 119.914 0.138 0.000 2.515 41 V HA -0.355 nan 4.120 nan 0.000 0.250 41 V C 1.289 177.458 176.094 0.125 0.000 1.058 41 V CA 3.710 66.157 62.300 0.245 0.000 1.064 41 V CB -1.461 30.521 31.823 0.264 0.000 0.675 41 V HN 0.078 8.338 8.190 0.118 0.000 0.461 42 S N 1.720 117.461 115.700 0.070 0.000 2.348 42 S HA -0.471 nan 4.470 nan 0.000 0.221 42 S C 1.727 176.328 174.600 0.002 0.000 1.033 42 S CA 3.628 61.849 58.200 0.036 0.000 1.010 42 S CB -0.423 62.793 63.200 0.026 0.000 0.891 42 S HN 0.385 8.623 8.310 0.068 0.114 0.442 43 Q N 1.473 121.267 119.800 -0.011 0.000 2.045 43 Q HA -0.351 nan 4.340 nan 0.000 0.206 43 Q C 2.265 178.213 176.000 -0.086 0.000 0.991 43 Q CA 3.479 59.260 55.803 -0.038 0.000 0.851 43 Q CB -0.077 28.640 28.738 -0.034 0.000 0.911 43 Q HN -0.081 8.083 8.270 0.005 0.110 0.418 44 T N 3.023 117.486 114.554 -0.152 0.000 2.777 44 T HA -0.232 nan 4.350 nan 0.000 0.266 44 T C 2.173 176.727 174.700 -0.243 0.000 1.040 44 T CA 4.891 66.803 62.100 -0.313 0.000 1.141 44 T CB -0.269 68.160 68.868 -0.732 0.000 0.868 44 T HN -0.082 8.087 8.240 -0.117 0.000 0.444 45 V N 1.348 121.188 119.914 -0.124 0.000 2.594 45 V HA -0.355 nan 4.120 nan 0.000 0.253 45 V C 1.576 177.654 176.094 -0.027 0.000 1.069 45 V CA 3.826 66.111 62.300 -0.026 0.000 1.082 45 V CB -1.456 30.402 31.823 0.059 0.000 0.680 45 V HN 0.461 8.495 8.190 -0.075 0.111 0.469 46 A N -0.423 122.375 122.820 -0.036 0.000 1.855 46 A HA -0.286 nan 4.320 nan 0.000 0.215 46 A C 1.849 179.412 177.584 -0.036 0.000 1.191 46 A CA 3.379 55.400 52.037 -0.026 0.000 0.613 46 A CB -0.705 18.281 19.000 -0.024 0.000 0.829 46 A HN 0.298 8.300 8.150 -0.045 0.121 0.442 47 R N -1.362 119.103 120.500 -0.058 0.000 2.080 47 R HA -0.437 nan 4.340 nan 0.000 0.236 47 R C 2.761 179.032 176.300 -0.049 0.000 1.137 47 R CA 3.305 59.370 56.100 -0.058 0.000 0.943 47 R CB -0.156 30.094 30.300 -0.083 0.000 0.846 47 R HN -0.414 7.812 8.270 -0.073 0.000 0.431 48 M N -1.475 118.088 119.600 -0.061 0.000 2.144 48 M HA -0.460 nan 4.480 nan 0.000 0.260 48 M C 2.174 178.466 176.300 -0.012 0.000 1.067 48 M CA 4.038 59.317 55.300 -0.035 0.000 1.095 48 M CB -0.342 32.241 32.600 -0.028 0.000 1.365 48 M HN 0.208 8.445 8.290 -0.089 0.000 0.406 49 E N -0.902 119.292 120.200 -0.010 0.000 2.072 49 E HA -0.304 nan 4.350 nan 0.000 0.191 49 E C 3.174 179.772 176.600 -0.004 0.000 0.985 49 E CA 2.978 59.377 56.400 -0.001 0.000 0.801 49 E CB -0.436 29.265 29.700 0.000 0.000 0.750 49 E HN -0.226 8.021 8.360 -0.016 0.103 0.452 50 R N -0.904 119.590 120.500 -0.011 0.000 2.237 50 R HA -0.238 nan 4.340 nan 0.000 0.219 50 R C 1.435 177.729 176.300 -0.009 0.000 1.080 50 R CA 2.571 58.665 56.100 -0.010 0.000 0.995 50 R CB -0.144 30.147 30.300 -0.015 0.000 0.875 50 R HN -0.293 7.885 8.270 -0.016 0.083 0.462 51 D N -4.344 116.050 120.400 -0.010 0.000 2.349 51 D HA 0.179 nan 4.640 nan 0.000 0.214 51 D C -0.121 176.180 176.300 0.001 0.000 1.063 51 D CA -0.597 53.399 54.000 -0.007 0.000 0.847 51 D CB -0.136 40.658 40.800 -0.011 0.000 0.933 51 D HN -0.607 7.590 8.370 -0.012 0.165 0.513 52 G N -1.685 107.117 108.800 0.003 0.000 2.246 52 G HA2 -0.349 nan 3.960 nan 0.000 0.273 52 G HA3 -0.349 nan 3.960 nan 0.000 0.273 52 G C -0.124 174.785 174.900 0.014 0.000 1.055 52 G CA 0.849 45.954 45.100 0.008 0.000 0.851 52 G HN -0.129 7.939 8.290 0.000 0.222 0.500 53 L N -4.049 117.183 121.223 0.016 0.000 2.556 53 L HA 0.238 nan 4.340 nan 0.000 0.226 53 L C -0.525 176.366 176.870 0.035 0.000 1.089 53 L CA -0.021 54.835 54.840 0.027 0.000 0.864 53 L CB 0.974 43.049 42.059 0.028 0.000 1.067 53 L HN 0.034 8.270 8.230 0.011 0.000 0.477 54 V N -2.384 117.548 119.914 0.029 0.000 3.242 54 V HA 0.313 nan 4.120 nan 0.000 0.298 54 V C -2.645 173.463 176.094 0.024 0.000 1.352 54 V CA -1.157 61.163 62.300 0.034 0.000 1.052 54 V CB 4.328 36.180 31.823 0.049 0.000 1.101 54 V HN -0.805 7.397 8.190 0.021 0.000 0.446 55 V N 3.975 123.903 119.914 0.024 0.000 2.808 55 V HA 0.564 nan 4.120 nan 0.000 0.308 55 V C -2.086 174.019 176.094 0.019 0.000 1.099 55 V CA -1.712 60.599 62.300 0.018 0.000 0.920 55 V CB 4.564 36.395 31.823 0.014 0.000 1.014 55 V HN 0.097 8.303 8.190 0.026 0.000 0.425 56 V N 7.956 127.880 119.914 0.017 0.000 2.356 56 V HA 0.318 nan 4.120 nan 0.000 0.258 56 V C -0.003 176.098 176.094 0.012 0.000 1.065 56 V CA -1.508 60.802 62.300 0.017 0.000 0.935 56 V CB -1.783 30.051 31.823 0.018 0.000 1.061 56 V HN 0.277 8.772 8.190 0.015 -0.296 0.484 57 A N 8.832 131.659 122.820 0.011 0.000 2.547 57 A HA 0.012 nan 4.320 nan 0.000 0.233 57 A C 0.789 178.377 177.584 0.006 0.000 1.067 57 A CA -0.157 51.884 52.037 0.007 0.000 0.763 57 A CB 1.092 20.096 19.000 0.005 0.000 1.007 57 A HN 0.596 8.754 8.150 0.012 0.000 0.506 58 S N 0.597 116.300 115.700 0.005 0.000 2.400 58 S HA -0.403 nan 4.470 nan 0.000 0.234 58 S C 1.039 175.641 174.600 0.004 0.000 1.049 58 S CA 2.797 60.999 58.200 0.004 0.000 1.039 58 S CB -0.318 62.883 63.200 0.003 0.000 0.856 58 S HN 0.547 8.859 8.310 0.004 0.000 0.465 59 D N -1.004 119.398 120.400 0.003 0.000 2.344 59 D HA -0.026 nan 4.640 nan 0.000 0.242 59 D C -0.186 176.116 176.300 0.003 0.000 1.159 59 D CA -0.331 53.670 54.000 0.002 0.000 0.859 59 D CB -0.851 39.950 40.800 0.001 0.000 0.925 59 D HN 0.050 8.400 8.370 0.003 0.021 0.510 60 R N -4.618 115.885 120.500 0.006 0.000 3.953 60 R HA -0.436 nan 4.340 nan 0.000 0.340 60 R C -1.202 175.104 176.300 0.009 0.000 1.195 60 R CA 0.927 57.032 56.100 0.008 0.000 0.929 60 R CB -3.504 26.801 30.300 0.008 0.000 1.402 60 R HN 0.615 8.685 8.270 0.006 0.204 0.540 61 S N -3.937 111.767 115.700 0.007 0.000 2.672 61 S HA 0.423 nan 4.470 nan 0.000 0.276 61 S C -0.809 173.798 174.600 0.012 0.000 1.207 61 S CA -1.527 56.678 58.200 0.007 0.000 1.002 61 S CB 2.668 65.869 63.200 0.002 0.000 0.998 61 S HN -0.810 7.456 8.310 0.006 0.048 0.542 62 L N 0.610 121.842 121.223 0.015 0.000 2.259 62 L HA 0.197 nan 4.340 nan 0.000 0.288 62 L C -0.870 176.012 176.870 0.020 0.000 1.051 62 L CA -0.555 54.300 54.840 0.024 0.000 0.824 62 L CB -0.271 41.811 42.059 0.038 0.000 1.206 62 L HN 0.407 8.644 8.230 0.011 0.000 0.429 63 Q N 3.875 123.686 119.800 0.018 0.000 2.331 63 Q HA 0.147 nan 4.340 nan 0.000 0.257 63 Q C -1.019 174.995 176.000 0.023 0.000 0.957 63 Q CA -1.446 54.366 55.803 0.014 0.000 0.923 63 Q CB 1.747 30.491 28.738 0.010 0.000 1.212 63 Q HN 0.473 8.754 8.270 0.019 0.000 0.443 64 M N 5.856 125.472 119.600 0.026 0.000 2.227 64 M HA -0.020 nan 4.480 nan 0.000 0.349 64 M C 0.047 176.366 176.300 0.031 0.000 1.443 64 M CA -0.084 55.238 55.300 0.037 0.000 1.110 64 M CB -0.016 32.615 32.600 0.052 0.000 1.773 64 M HN 0.519 8.821 8.290 0.019 0.000 0.463 65 T N 2.205 116.778 114.554 0.031 0.000 2.791 65 T HA 0.068 nan 4.350 nan 0.000 0.323 65 T C -0.142 174.576 174.700 0.030 0.000 1.082 65 T CA -0.719 61.396 62.100 0.025 0.000 1.084 65 T CB -0.827 68.055 68.868 0.023 0.000 0.992 65 T HN -0.093 8.167 8.240 0.033 0.000 0.547 66 P HA -0.214 nan 4.420 nan 0.000 0.216 66 P C 1.422 178.743 177.300 0.035 0.000 1.153 66 P CA 3.044 66.161 63.100 0.029 0.000 0.858 66 P CB -0.084 31.630 31.700 0.022 0.000 0.789 67 T N -1.385 113.188 114.554 0.031 0.000 2.777 67 T HA -0.171 nan 4.350 nan 0.000 0.266 67 T C 2.334 177.059 174.700 0.041 0.000 1.040 67 T CA 5.179 67.299 62.100 0.032 0.000 1.141 67 T CB -0.732 68.151 68.868 0.025 0.000 0.868 67 T HN 0.257 8.513 8.240 0.026 0.000 0.444 68 G N 1.254 110.080 108.800 0.043 0.000 2.418 68 G HA2 -0.345 nan 3.960 nan 0.000 0.217 68 G HA3 -0.345 nan 3.960 nan 0.000 0.217 68 G C 0.550 175.494 174.900 0.074 0.000 1.158 68 G CA 1.804 46.937 45.100 0.055 0.000 0.771 68 G HN -0.028 8.212 8.290 0.038 0.072 0.545 69 R N 0.907 121.453 120.500 0.076 0.000 2.096 69 R HA -0.297 nan 4.340 nan 0.000 0.235 69 R C 2.030 178.397 176.300 0.112 0.000 1.127 69 R CA 3.646 59.809 56.100 0.105 0.000 0.968 69 R CB 0.060 30.409 30.300 0.081 0.000 0.861 69 R HN 0.215 8.516 8.270 0.060 0.006 0.440 70 T N 2.473 117.073 114.554 0.077 0.000 2.788 70 T HA -0.229 nan 4.350 nan 0.000 0.268 70 T C 2.233 176.967 174.700 0.057 0.000 1.044 70 T CA 4.764 66.903 62.100 0.065 0.000 1.139 70 T CB -0.656 68.240 68.868 0.047 0.000 0.867 70 T HN -0.309 7.969 8.240 0.064 0.000 0.454 71 L N 1.071 122.328 121.223 0.057 0.000 2.072 71 L HA -0.184 nan 4.340 nan 0.000 0.205 71 L C 0.848 177.748 176.870 0.049 0.000 1.079 71 L CA 2.520 57.390 54.840 0.050 0.000 0.752 71 L CB -0.756 41.334 42.059 0.051 0.000 0.906 71 L HN -0.389 7.780 8.230 0.060 0.097 0.436 72 A N -1.851 121.014 122.820 0.074 0.000 1.933 72 A HA -0.338 nan 4.320 nan 0.000 0.218 72 A C 2.081 179.632 177.584 -0.056 0.000 1.175 72 A CA 3.469 55.547 52.037 0.068 0.000 0.628 72 A CB -0.888 18.226 19.000 0.189 0.000 0.814 72 A HN 0.485 8.584 8.150 0.092 0.106 0.444 73 T N 1.080 115.639 114.554 0.008 0.000 2.737 73 T HA -0.324 nan 4.350 nan 0.000 0.265 73 T C 1.902 176.544 174.700 -0.096 0.000 1.038 73 T CA 4.857 66.912 62.100 -0.076 0.000 1.144 73 T CB -0.484 68.439 68.868 0.091 0.000 0.866 73 T HN -0.070 8.216 8.240 0.093 0.009 0.434 74 A N 0.747 123.551 122.820 -0.025 0.000 1.933 74 A HA -0.183 nan 4.320 nan 0.000 0.218 74 A C 1.726 179.300 177.584 -0.017 0.000 1.175 74 A CA 3.196 55.228 52.037 -0.009 0.000 0.628 74 A CB -0.871 18.139 19.000 0.016 0.000 0.814 74 A HN -0.293 7.859 8.150 0.004 0.000 0.444 75 V N 0.160 120.060 119.914 -0.023 0.000 2.343 75 V HA -0.447 nan 4.120 nan 0.000 0.247 75 V C 2.224 178.290 176.094 -0.048 0.000 1.051 75 V CA 4.886 67.181 62.300 -0.009 0.000 1.036 75 V CB -0.832 31.000 31.823 0.016 0.000 0.654 75 V HN -0.210 7.967 8.190 -0.022 0.000 0.451 76 M N -1.541 117.960 119.600 -0.165 0.000 2.175 76 M HA -0.333 nan 4.480 nan 0.000 0.264 76 M C 2.068 178.327 176.300 -0.068 0.000 1.063 76 M CA 2.964 58.138 55.300 -0.210 0.000 1.119 76 M CB -1.022 31.220 32.600 -0.598 0.000 1.377 76 M HN -0.344 7.812 8.290 -0.223 0.000 0.415 77 R N 0.079 120.535 120.500 -0.073 0.000 2.082 77 R HA -0.442 nan 4.340 nan 0.000 0.234 77 R C 1.930 178.239 176.300 0.015 0.000 1.136 77 R CA 4.282 60.371 56.100 -0.018 0.000 0.935 77 R CB -0.111 30.182 30.300 -0.012 0.000 0.842 77 R HN 0.324 8.346 8.270 -0.109 0.183 0.430 78 K N -2.290 118.124 120.400 0.023 0.000 2.032 78 K HA -0.405 nan 4.320 nan 0.000 0.209 78 K C 2.343 178.968 176.600 0.042 0.000 1.048 78 K CA 3.633 59.943 56.287 0.039 0.000 0.927 78 K CB -0.322 32.206 32.500 0.047 0.000 0.712 78 K HN -0.001 8.257 8.250 0.012 0.000 0.441 79 H N 0.132 119.172 119.070 -0.049 0.000 2.319 79 H HA -0.351 nan 4.556 nan 0.000 0.297 79 H C 2.449 177.754 175.328 -0.039 0.000 1.097 79 H CA 3.889 59.895 56.048 -0.069 0.000 1.285 79 H CB 0.155 29.857 29.762 -0.101 0.000 1.368 79 H HN 0.129 8.366 8.280 0.112 0.110 0.495 80 R N -2.142 118.390 120.500 0.053 0.000 2.153 80 R HA -0.200 nan 4.340 nan 0.000 0.218 80 R C 2.660 178.939 176.300 -0.034 0.000 1.072 80 R CA 2.879 58.990 56.100 0.018 0.000 0.990 80 R CB -0.068 30.279 30.300 0.079 0.000 0.889 80 R HN 0.188 8.325 8.270 0.101 0.193 0.452 81 L N -0.526 120.684 121.223 -0.021 0.000 2.109 81 L HA -0.149 nan 4.340 nan 0.000 0.207 81 L C 1.725 178.573 176.870 -0.036 0.000 1.086 81 L CA 1.699 56.529 54.840 -0.017 0.000 0.760 81 L CB -1.472 40.593 42.059 0.010 0.000 0.910 81 L HN 0.181 8.320 8.230 -0.003 0.089 0.437 82 A N -0.367 122.421 122.820 -0.054 0.000 1.883 82 A HA -0.409 nan 4.320 nan 0.000 0.217 82 A C 2.144 179.591 177.584 -0.229 0.000 1.186 82 A CA 3.635 55.619 52.037 -0.087 0.000 0.624 82 A CB -0.986 17.951 19.000 -0.105 0.000 0.822 82 A HN 0.567 8.679 8.150 -0.049 0.008 0.444 83 E N -2.016 118.031 120.200 -0.255 0.000 2.110 83 E HA -0.400 nan 4.350 nan 0.000 0.193 83 E C 2.750 179.226 176.600 -0.207 0.000 0.988 83 E CA 3.397 59.650 56.400 -0.245 0.000 0.804 83 E CB -0.305 29.291 29.700 -0.174 0.000 0.745 83 E HN -0.495 7.712 8.360 -0.255 0.000 0.458 84 R N -1.251 119.160 120.500 -0.149 0.000 2.075 84 R HA -0.266 nan 4.340 nan 0.000 0.232 84 R C 2.628 178.872 176.300 -0.094 0.000 1.126 84 R CA 2.873 58.903 56.100 -0.117 0.000 0.963 84 R CB -0.197 30.058 30.300 -0.075 0.000 0.858 84 R HN -0.669 7.448 8.270 -0.126 0.078 0.435 85 L N 0.473 121.654 121.223 -0.071 0.000 1.989 85 L HA -0.296 nan 4.340 nan 0.000 0.211 85 L C 1.663 178.494 176.870 -0.066 0.000 1.071 85 L CA 3.143 57.966 54.840 -0.029 0.000 0.749 85 L CB -0.528 41.559 42.059 0.047 0.000 0.890 85 L HN 0.040 8.229 8.230 -0.069 0.000 0.431 86 L N -3.443 117.687 121.223 -0.155 0.000 1.989 86 L HA -0.549 nan 4.340 nan 0.000 0.211 86 L C 2.123 178.912 176.870 -0.135 0.000 1.071 86 L CA 3.785 58.508 54.840 -0.195 0.000 0.749 86 L CB -0.598 41.263 42.059 -0.330 0.000 0.890 86 L HN 0.159 8.270 8.230 -0.198 0.000 0.431 87 T N -5.070 109.396 114.554 -0.147 0.000 2.735 87 T HA -0.201 nan 4.350 nan 0.000 0.256 87 T C 1.617 176.262 174.700 -0.091 0.000 1.042 87 T CA 3.073 65.096 62.100 -0.129 0.000 1.147 87 T CB -0.574 68.187 68.868 -0.178 0.000 0.865 87 T HN 0.144 8.280 8.240 -0.173 0.000 0.421 88 D N 0.876 121.224 120.400 -0.086 0.000 2.117 88 D HA -0.086 nan 4.640 nan 0.000 0.197 88 D C 1.317 177.594 176.300 -0.038 0.000 0.987 88 D CA 2.280 56.245 54.000 -0.059 0.000 0.829 88 D CB 0.117 40.885 40.800 -0.054 0.000 0.961 88 D HN -0.012 8.203 8.370 -0.103 0.093 0.460 89 I N -2.566 117.985 120.570 -0.031 0.000 3.098 89 I HA -0.139 nan 4.170 nan 0.000 0.241 89 I C 1.867 177.981 176.117 -0.006 0.000 1.081 89 I CA 1.620 62.913 61.300 -0.011 0.000 1.487 89 I CB 0.859 38.862 38.000 0.005 0.000 1.366 89 I HN -0.435 7.649 8.210 -0.040 0.103 0.463 90 I N -0.964 119.605 120.570 -0.001 0.000 2.335 90 I HA -0.318 nan 4.170 nan 0.000 0.251 90 I C 1.056 177.168 176.117 -0.009 0.000 1.129 90 I CA 1.989 63.295 61.300 0.009 0.000 1.402 90 I CB 0.170 38.185 38.000 0.025 0.000 1.069 90 I HN -0.326 7.881 8.210 -0.004 0.000 0.424 91 G N -1.691 107.091 108.800 -0.030 0.000 2.147 91 G HA2 -0.380 nan 3.960 nan 0.000 0.244 91 G HA3 -0.380 nan 3.960 nan 0.000 0.244 91 G C -0.165 174.714 174.900 -0.034 0.000 1.005 91 G CA -0.061 45.020 45.100 -0.032 0.000 0.713 91 G HN -0.259 7.987 8.290 -0.042 0.019 0.515 92 L N 0.334 121.528 121.223 -0.048 0.000 2.514 92 L HA -0.094 nan 4.340 nan 0.000 0.280 92 L C -0.114 176.732 176.870 -0.039 0.000 1.223 92 L CA 0.543 55.355 54.840 -0.047 0.000 0.864 92 L CB 0.639 42.648 42.059 -0.083 0.000 1.118 92 L HN -0.586 7.576 8.230 -0.061 0.032 0.494 93 D N 5.480 125.868 120.400 -0.020 0.000 2.581 93 D HA -0.127 nan 4.640 nan 0.000 0.238 93 D C 1.339 177.640 176.300 0.002 0.000 1.145 93 D CA 0.765 54.761 54.000 -0.006 0.000 0.866 93 D CB 0.772 41.574 40.800 0.003 0.000 1.151 93 D HN 0.131 8.492 8.370 -0.015 0.000 0.500 94 I N 6.015 126.590 120.570 0.008 0.000 2.300 94 I HA -0.388 nan 4.170 nan 0.000 0.252 94 I C 0.194 176.381 176.117 0.117 0.000 1.119 94 I CA 2.025 63.349 61.300 0.040 0.000 1.384 94 I CB 0.340 38.356 38.000 0.026 0.000 1.062 94 I HN 0.496 8.705 8.210 -0.002 0.000 0.426 95 N N -3.260 115.485 118.700 0.075 0.000 2.571 95 N HA -0.195 nan 4.740 nan 0.000 0.189 95 N C 0.969 176.515 175.510 0.060 0.000 1.154 95 N CA 1.928 55.020 53.050 0.070 0.000 0.907 95 N CB 0.082 38.593 38.487 0.038 0.000 0.977 95 N HN -0.536 8.114 8.380 0.047 -0.242 0.449 96 K N -2.943 117.488 120.400 0.053 0.000 2.450 96 K HA 0.270 nan 4.320 nan 0.000 0.206 96 K C 0.520 177.124 176.600 0.007 0.000 1.148 96 K CA 0.125 56.427 56.287 0.025 0.000 1.014 96 K CB 1.589 34.089 32.500 -0.001 0.000 0.966 96 K HN 0.030 8.111 8.250 0.051 0.200 0.566 97 V N 0.506 120.446 119.914 0.044 0.000 2.278 97 V HA -0.489 nan 4.120 nan 0.000 0.251 97 V C 1.637 177.744 176.094 0.022 0.000 1.062 97 V CA 4.984 67.286 62.300 0.004 0.000 1.038 97 V CB -0.847 31.014 31.823 0.063 0.000 0.646 97 V HN -0.558 7.575 8.190 0.080 0.105 0.447 98 H N -0.843 118.280 119.070 0.089 0.000 2.357 98 H HA -0.312 nan 4.556 nan 0.000 0.301 98 H C 1.593 176.910 175.328 -0.019 0.000 1.082 98 H CA 4.360 60.416 56.048 0.014 0.000 1.342 98 H CB -0.060 29.604 29.762 -0.164 0.000 1.389 98 H HN 0.230 8.701 8.280 0.317 0.000 0.511 99 D N -1.564 118.827 120.400 -0.015 0.000 2.144 99 D HA -0.314 nan 4.640 nan 0.000 0.199 99 D C 2.228 178.463 176.300 -0.109 0.000 0.984 99 D CA 3.144 57.120 54.000 -0.039 0.000 0.834 99 D CB -0.492 40.323 40.800 0.025 0.000 0.955 99 D HN -0.320 8.095 8.370 0.074 0.000 0.465 100 E N -0.133 119.963 120.200 -0.174 0.000 2.028 100 E HA -0.249 nan 4.350 nan 0.000 0.191 100 E C 1.957 178.291 176.600 -0.442 0.000 0.988 100 E CA 2.781 59.009 56.400 -0.286 0.000 0.799 100 E CB -0.021 29.419 29.700 -0.433 0.000 0.755 100 E HN -0.502 7.758 8.360 -0.150 0.010 0.447 101 A N -1.051 121.455 122.820 -0.524 0.000 1.978 101 A HA -0.284 nan 4.320 nan 0.000 0.220 101 A C 2.189 179.593 177.584 -0.299 0.000 1.170 101 A CA 3.090 54.782 52.037 -0.574 0.000 0.636 101 A CB -0.885 17.599 19.000 -0.859 0.000 0.810 101 A HN 0.108 7.979 8.150 -0.464 0.000 0.448 102 C N -4.133 115.054 119.300 -0.188 0.000 2.419 102 C HA -0.264 nan 4.460 nan 0.000 0.283 102 C C 1.127 176.072 174.990 -0.076 0.000 1.373 102 C CA 2.942 61.923 59.018 -0.061 0.000 1.781 102 C CB -1.849 25.830 27.740 -0.101 0.000 1.886 102 C HN -0.206 7.732 8.230 -0.281 0.123 0.520 103 R N -2.474 118.039 120.500 0.021 0.000 2.087 103 R HA -0.057 nan 4.340 nan 0.000 0.216 103 R C 2.781 179.214 176.300 0.222 0.000 1.114 103 R CA 2.358 58.555 56.100 0.161 0.000 1.002 103 R CB 0.167 30.630 30.300 0.271 0.000 0.903 103 R HN -0.319 7.780 8.270 -0.008 0.166 0.445 104 W N -0.287 120.958 121.300 -0.092 0.000 2.374 104 W HA -0.284 nan 4.660 nan 0.000 0.288 104 W C 1.616 178.080 176.519 -0.093 0.000 1.218 104 W CA 1.517 58.816 57.345 -0.076 0.000 1.245 104 W CB -0.810 28.599 29.460 -0.084 0.000 1.126 104 W HN 0.087 8.534 8.180 0.444 0.000 0.545 105 E N -1.787 118.447 120.200 0.057 0.000 2.209 105 E HA -0.371 nan 4.350 nan 0.000 0.196 105 E C 1.413 177.998 176.600 -0.026 0.000 0.993 105 E CA 2.584 58.969 56.400 -0.025 0.000 0.819 105 E CB -0.669 28.986 29.700 -0.076 0.000 0.745 105 E HN -0.372 7.977 8.360 0.019 0.022 0.477 106 H N -2.689 116.445 119.070 0.107 0.000 2.525 106 H HA 0.030 nan 4.556 nan 0.000 0.275 106 H C 1.114 176.465 175.328 0.039 0.000 0.984 106 H CA 1.505 57.593 56.048 0.065 0.000 1.264 106 H CB 0.992 30.791 29.762 0.061 0.000 1.432 106 H HN -0.389 7.759 8.280 -0.156 0.038 0.549 107 V N -7.301 112.690 119.914 0.128 0.000 3.644 107 V HA 0.274 nan 4.120 nan 0.000 0.267 107 V C 0.130 176.221 176.094 -0.004 0.000 1.277 107 V CA -0.369 61.951 62.300 0.034 0.000 1.096 107 V CB 0.645 32.443 31.823 -0.042 0.000 0.828 107 V HN -0.510 7.593 8.190 0.123 0.161 0.446 108 M N 3.387 123.004 119.600 0.028 0.000 2.217 108 M HA 0.072 nan 4.480 nan 0.000 0.354 108 M C -0.429 175.883 176.300 0.021 0.000 1.225 108 M CA 1.126 56.438 55.300 0.020 0.000 1.137 108 M CB 1.507 34.147 32.600 0.067 0.000 1.576 108 M HN -0.279 8.050 8.290 0.065 0.000 0.461 109 S N 4.205 119.908 115.700 0.006 0.000 2.687 109 S HA 0.104 nan 4.470 nan 0.000 0.283 109 S C 0.560 175.168 174.600 0.013 0.000 1.170 109 S CA -0.694 57.512 58.200 0.008 0.000 1.008 109 S CB 2.830 66.028 63.200 -0.002 0.000 1.026 109 S HN 0.149 8.456 8.310 -0.005 0.000 0.541 110 D N 4.057 124.465 120.400 0.014 0.000 2.104 110 D HA -0.308 nan 4.640 nan 0.000 0.194 110 D C 1.784 178.091 176.300 0.011 0.000 0.994 110 D CA 4.058 58.067 54.000 0.014 0.000 0.830 110 D CB -0.480 40.328 40.800 0.013 0.000 0.959 110 D HN 0.727 9.105 8.370 0.013 0.000 0.452 111 E N -0.788 119.416 120.200 0.007 0.000 2.085 111 E HA -0.252 nan 4.350 nan 0.000 0.194 111 E C 2.575 179.178 176.600 0.005 0.000 0.994 111 E CA 2.839 59.241 56.400 0.004 0.000 0.801 111 E CB -0.628 29.072 29.700 0.000 0.000 0.743 111 E HN 0.352 8.706 8.360 0.006 0.009 0.453 112 V N -0.142 119.775 119.914 0.005 0.000 2.343 112 V HA -0.409 nan 4.120 nan 0.000 0.247 112 V C 1.842 177.946 176.094 0.017 0.000 1.051 112 V CA 4.275 66.580 62.300 0.009 0.000 1.036 112 V CB -0.931 30.895 31.823 0.006 0.000 0.654 112 V HN -0.445 7.662 8.190 0.003 0.085 0.451 113 E N -0.973 119.238 120.200 0.020 0.000 2.058 113 E HA -0.466 nan 4.350 nan 0.000 0.194 113 E C 2.542 179.152 176.600 0.016 0.000 0.997 113 E CA 3.802 60.215 56.400 0.021 0.000 0.801 113 E CB -0.497 29.215 29.700 0.021 0.000 0.746 113 E HN -0.245 8.048 8.360 0.018 0.078 0.450 114 R N -1.567 118.941 120.500 0.013 0.000 2.091 114 R HA -0.338 nan 4.340 nan 0.000 0.238 114 R C 2.748 179.053 176.300 0.009 0.000 1.136 114 R CA 3.307 59.413 56.100 0.010 0.000 0.959 114 R CB -0.278 30.027 30.300 0.009 0.000 0.856 114 R HN -0.042 8.236 8.270 0.013 0.000 0.437 115 R N -0.905 119.601 120.500 0.009 0.000 2.073 115 R HA -0.263 nan 4.340 nan 0.000 0.234 115 R C 2.608 178.915 176.300 0.010 0.000 1.134 115 R CA 2.266 58.371 56.100 0.008 0.000 0.952 115 R CB -0.772 29.533 30.300 0.008 0.000 0.850 115 R HN -0.416 7.860 8.270 0.009 0.000 0.433 116 L N -1.007 120.225 121.223 0.014 0.000 2.046 116 L HA -0.342 nan 4.340 nan 0.000 0.208 116 L C 2.112 178.988 176.870 0.009 0.000 1.077 116 L CA 3.387 58.236 54.840 0.015 0.000 0.747 116 L CB -0.384 41.688 42.059 0.023 0.000 0.896 116 L HN 0.224 8.464 8.230 0.017 0.000 0.432 117 V N -0.991 118.928 119.914 0.009 0.000 2.392 117 V HA -0.431 nan 4.120 nan 0.000 0.249 117 V C 1.838 177.934 176.094 0.004 0.000 1.059 117 V CA 3.865 66.168 62.300 0.006 0.000 1.051 117 V CB -0.733 31.095 31.823 0.008 0.000 0.658 117 V HN 0.030 8.150 8.190 0.011 0.077 0.455 118 K N -3.130 117.273 120.400 0.005 0.000 2.305 118 K HA -0.085 nan 4.320 nan 0.000 0.199 118 K C 1.413 178.015 176.600 0.003 0.000 1.047 118 K CA 1.975 58.264 56.287 0.004 0.000 0.976 118 K CB 0.490 32.993 32.500 0.004 0.000 0.765 118 K HN -0.251 7.888 8.250 0.006 0.115 0.474 119 V N -6.928 112.988 119.914 0.003 0.000 3.565 119 V HA 0.149 nan 4.120 nan 0.000 0.260 119 V C 0.142 176.236 176.094 -0.000 0.000 1.231 119 V CA -0.216 62.085 62.300 0.003 0.000 1.100 119 V CB 0.353 32.179 31.823 0.005 0.000 0.807 119 V HN -0.421 7.647 8.190 0.005 0.125 0.454 120 L N 0.001 121.223 121.223 -0.002 0.000 2.375 120 L HA 0.134 nan 4.340 nan 0.000 0.271 120 L C 0.300 177.165 176.870 -0.008 0.000 1.107 120 L CA -0.190 54.646 54.840 -0.008 0.000 0.806 120 L CB 0.548 42.600 42.059 -0.011 0.000 1.146 120 L HN -0.128 8.102 8.230 0.000 0.000 0.447 121 K N 1.168 121.561 120.400 -0.012 0.000 2.155 121 K HA -0.106 nan 4.320 nan 0.000 0.203 121 K C -0.299 176.294 176.600 -0.010 0.000 1.052 121 K CA 1.069 57.350 56.287 -0.011 0.000 0.948 121 K CB 0.068 32.560 32.500 -0.013 0.000 0.728 121 K HN 0.197 8.438 8.250 -0.015 0.000 0.448 122 D N -3.111 117.281 120.400 -0.014 0.000 2.966 122 D HA 0.021 nan 4.640 nan 0.000 0.222 122 D C -1.188 175.103 176.300 -0.014 0.000 1.292 122 D CA -0.072 53.920 54.000 -0.012 0.000 0.907 122 D CB 1.938 42.729 40.800 -0.014 0.000 1.621 122 D HN -0.506 7.832 8.370 -0.018 0.022 0.557 123 V N 0.196 120.106 119.914 -0.007 0.000 2.854 123 V HA 0.378 nan 4.120 nan 0.000 0.366 123 V C -0.503 175.593 176.094 0.003 0.000 1.322 123 V CA -0.947 61.350 62.300 -0.004 0.000 1.243 123 V CB -0.369 31.454 31.823 0.000 0.000 1.337 123 V HN 0.138 8.326 8.190 -0.003 0.000 0.585 124 S N 0.954 116.655 115.700 0.002 0.000 2.341 124 S HA -0.021 nan 4.470 nan 0.000 0.216 124 S C 0.186 174.796 174.600 0.016 0.000 1.034 124 S CA 2.329 60.535 58.200 0.010 0.000 0.964 124 S CB 0.727 63.931 63.200 0.007 0.000 0.882 124 S HN 0.028 8.544 8.310 -0.004 -0.208 0.469 125 R N -1.233 119.272 120.500 0.008 0.000 2.919 125 R HA 0.603 nan 4.340 nan 0.000 0.260 125 R C -0.889 175.409 176.300 -0.003 0.000 1.067 125 R CA -1.740 54.369 56.100 0.015 0.000 1.003 125 R CB 3.663 33.971 30.300 0.013 0.000 1.192 125 R HN -0.457 7.812 8.270 -0.002 0.000 0.488 126 S N 0.640 116.347 115.700 0.011 0.000 2.693 126 S HA 0.514 nan 4.470 nan 0.000 0.276 126 S C -0.520 174.003 174.600 -0.128 0.000 1.192 126 S CA -2.102 56.081 58.200 -0.029 0.000 0.994 126 S CB -0.476 62.773 63.200 0.082 0.000 1.012 126 S HN 0.544 8.882 8.310 0.046 0.000 0.550 127 P HA -0.071 nan 4.420 nan 0.000 0.225 127 P C -0.725 176.299 177.300 -0.460 0.000 1.148 127 P CA 2.235 65.046 63.100 -0.482 0.000 0.779 127 P CB 0.047 31.271 31.700 -0.793 0.000 0.780 128 F N -3.855 116.102 119.950 0.011 0.000 2.692 128 F HA 0.103 nan 4.527 nan 0.000 0.303 128 F C 1.141 176.949 175.800 0.015 0.000 1.114 128 F CA -0.737 57.271 58.000 0.013 0.000 1.361 128 F CB -0.409 38.608 39.000 0.027 0.000 1.063 128 F HN -0.669 7.439 8.300 -0.216 0.062 0.550 129 G N -0.628 108.241 108.800 0.115 0.000 2.336 129 G HA2 -0.476 nan 3.960 nan 0.000 0.233 129 G HA3 -0.476 nan 3.960 nan 0.000 0.233 129 G C -1.043 173.908 174.900 0.085 0.000 1.053 129 G CA 0.295 45.445 45.100 0.084 0.000 0.625 129 G HN -0.088 8.164 8.290 0.043 0.065 0.511 130 N N 2.323 121.095 118.700 0.120 0.000 2.525 130 N HA 0.292 nan 4.740 nan 0.000 0.271 130 N C -2.178 173.391 175.510 0.099 0.000 1.194 130 N CA -1.552 51.565 53.050 0.113 0.000 0.964 130 N CB 0.398 38.971 38.487 0.143 0.000 1.126 130 N HN -0.465 7.940 8.380 0.166 0.075 0.452 131 P HA 0.122 nan 4.420 nan 0.000 0.275 131 P C -1.189 176.162 177.300 0.084 0.000 1.228 131 P CA -0.080 63.065 63.100 0.075 0.000 0.786 131 P CB 0.792 32.534 31.700 0.070 0.000 0.927 132 I N 1.369 121.975 120.570 0.060 0.000 2.322 132 I HA 0.150 nan 4.170 nan 0.000 0.292 132 I C -0.750 175.398 176.117 0.051 0.000 1.060 132 I CA -1.903 59.426 61.300 0.049 0.000 1.309 132 I CB -0.261 37.757 38.000 0.030 0.000 1.415 132 I HN 0.397 8.527 8.210 0.047 0.108 0.492 133 P HA 0.084 nan 4.420 nan 0.000 0.278 133 P C -0.180 177.144 177.300 0.041 0.000 1.258 133 P CA -0.525 62.617 63.100 0.071 0.000 0.811 133 P CB 0.620 32.390 31.700 0.117 0.000 1.063 134 G N -0.434 108.399 108.800 0.054 0.000 2.203 134 G HA2 -0.344 nan 3.960 nan 0.000 0.263 134 G HA3 -0.344 nan 3.960 nan 0.000 0.263 134 G C 1.060 175.978 174.900 0.029 0.000 1.012 134 G CA 0.890 46.014 45.100 0.040 0.000 0.749 134 G HN 0.453 8.787 8.290 0.073 0.000 0.512 135 L N -0.904 120.336 121.223 0.028 0.000 2.083 135 L HA -0.382 nan 4.340 nan 0.000 0.209 135 L C 0.734 177.616 176.870 0.021 0.000 1.083 135 L CA 2.813 57.666 54.840 0.022 0.000 0.752 135 L CB -0.569 41.502 42.059 0.021 0.000 0.899 135 L HN -0.325 7.890 8.230 0.033 0.035 0.433 136 D N -2.390 118.024 120.400 0.023 0.000 2.144 136 D HA -0.277 nan 4.640 nan 0.000 0.200 136 D C 1.498 177.811 176.300 0.020 0.000 0.978 136 D CA 3.237 57.249 54.000 0.021 0.000 0.833 136 D CB -0.949 39.864 40.800 0.022 0.000 0.961 136 D HN 0.247 8.633 8.370 0.027 0.000 0.470 137 E N -2.383 117.831 120.200 0.024 0.000 2.347 137 E HA -0.170 nan 4.350 nan 0.000 0.196 137 E C 1.106 177.718 176.600 0.020 0.000 1.008 137 E CA 1.108 57.521 56.400 0.023 0.000 0.852 137 E CB -0.758 28.959 29.700 0.028 0.000 0.783 137 E HN 0.303 8.566 8.360 0.027 0.113 0.505 138 L N -0.479 120.756 121.223 0.019 0.000 2.179 138 L HA -0.064 nan 4.340 nan 0.000 0.208 138 L C 0.075 176.954 176.870 0.014 0.000 1.096 138 L CA 0.864 55.714 54.840 0.017 0.000 0.779 138 L CB 1.039 43.108 42.059 0.016 0.000 0.922 138 L HN -0.509 7.576 8.230 0.020 0.158 0.443 139 G N -4.268 104.541 108.800 0.014 0.000 2.151 139 G HA2 -0.317 nan 3.960 nan 0.000 0.156 139 G HA3 -0.317 nan 3.960 nan 0.000 0.156 139 G C -1.037 173.870 174.900 0.011 0.000 1.017 139 G CA -0.222 44.886 45.100 0.012 0.000 0.686 139 G HN -0.623 7.577 8.290 0.015 0.099 0.503 140 V N 0.000 119.921 119.914 0.012 0.000 2.409 140 V HA 0.000 nan 4.120 nan 0.000 0.244 140 V CA 0.000 62.306 62.300 0.011 0.000 1.235 140 V CB 0.000 31.829 31.823 0.010 0.000 1.184 140 V HN 0.000 8.198 8.190 0.014 0.000 0.556