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 1jlr_1_A DATA FIRST_RESID 10 DATA SEQUENCE LLVDPRYSTN DQEESILQDI ITRFPNVVLM KQTAQLRAMM TIIRDKETPK DATA SEQUENCE EEFVFYADRL IRLLIEEALN ELPFQKKEVT TPLDVSYHGV SFYSKICGVS DATA SEQUENCE IVRAGESMES GLRAVCRGVR IGKILIQRDE TTAEPKLIYE KLPADIRERW DATA SEQUENCE VMLLDPMCAT AGSVCKAIEV LLRLGVKEER IIFVNILAAP QGIERVFKEY DATA SEQUENCE PKVRMVTAAV DICLNSRYYI VPGIGDFGDR YFGTM 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.885 176.870 0.025 0.000 1.165 10 L CA 0.000 54.857 54.840 0.028 0.000 0.813 10 L CB 0.000 42.070 42.059 0.019 0.000 0.961 11 L N 2.469 123.705 121.223 0.023 0.000 2.410 11 L HA 0.530 4.870 4.340 -0.000 0.000 0.273 11 L C -0.392 176.494 176.870 0.025 0.000 1.144 11 L CA -0.233 54.615 54.840 0.014 0.000 0.863 11 L CB 1.388 43.453 42.059 0.010 0.000 1.140 11 L HN 0.333 nan 8.230 nan 0.000 0.463 12 V N 3.830 123.739 119.914 -0.007 0.000 2.398 12 V HA 0.168 4.288 4.120 -0.000 0.000 0.286 12 V C 0.196 176.194 176.094 -0.161 0.000 1.026 12 V CA -0.801 61.475 62.300 -0.041 0.000 0.868 12 V CB 1.797 33.578 31.823 -0.070 0.000 0.982 12 V HN 0.638 nan 8.190 nan 0.000 0.443 13 D N 6.028 126.304 120.400 -0.207 0.000 2.424 13 D HA 0.125 4.765 4.640 -0.000 0.000 0.244 13 D C -1.559 174.466 176.300 -0.458 0.000 1.134 13 D CA -1.304 52.560 54.000 -0.225 0.000 0.881 13 D CB 2.202 43.011 40.800 0.014 0.000 1.191 13 D HN 0.226 nan 8.370 nan 0.000 0.445 14 P HA -0.171 nan 4.420 nan 0.000 0.215 14 P C 1.438 178.617 177.300 -0.203 0.000 1.157 14 P CA 0.926 63.905 63.100 -0.202 0.000 0.874 14 P CB 0.246 31.885 31.700 -0.102 0.000 0.790 15 R N -0.412 120.014 120.500 -0.124 0.000 2.234 15 R HA -0.194 4.146 4.340 -0.000 0.000 0.241 15 R C 1.286 177.591 176.300 0.009 0.000 1.115 15 R CA 1.737 57.825 56.100 -0.019 0.000 0.913 15 R CB -2.026 28.325 30.300 0.086 0.000 0.911 15 R HN 0.428 nan 8.270 nan 0.000 0.430 16 Y N -0.712 119.588 120.300 -0.001 0.000 2.307 16 Y HA 0.444 4.994 4.550 -0.000 0.000 0.324 16 Y C 0.382 176.283 175.900 0.001 0.000 1.238 16 Y CA -1.044 57.055 58.100 -0.001 0.000 1.280 16 Y CB 0.722 39.181 38.460 -0.003 0.000 1.248 16 Y HN -0.117 nan 8.280 nan 0.000 0.508 17 S N 1.522 117.326 115.700 0.173 0.000 2.584 17 S HA 0.392 4.862 4.470 -0.000 0.000 0.273 17 S C -0.282 174.437 174.600 0.198 0.000 1.311 17 S CA -0.439 57.818 58.200 0.095 0.000 1.034 17 S CB -0.060 63.182 63.200 0.070 0.000 0.939 17 S HN 0.930 nan 8.310 nan 0.000 0.513 18 T N 3.036 117.661 114.554 0.119 0.000 2.875 18 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 18 T C -0.029 174.730 174.700 0.098 0.000 0.995 18 T CA -1.093 61.100 62.100 0.155 0.000 1.060 18 T CB 0.399 69.329 68.868 0.102 0.000 0.967 18 T HN 0.617 nan 8.240 nan 0.000 0.476 19 N N 2.277 121.034 118.700 0.095 0.000 2.416 19 N HA 0.061 4.801 4.740 -0.000 0.000 0.246 19 N C -0.353 175.189 175.510 0.052 0.000 1.260 19 N CA -0.065 53.022 53.050 0.062 0.000 0.897 19 N CB 0.124 38.642 38.487 0.052 0.000 1.110 19 N HN 0.682 nan 8.380 nan 0.000 0.439 20 D N 1.205 121.629 120.400 0.041 0.000 2.583 20 D HA -0.063 4.577 4.640 -0.000 0.000 0.232 20 D C 0.680 177.003 176.300 0.037 0.000 1.128 20 D CA 1.039 55.060 54.000 0.035 0.000 0.859 20 D CB 0.231 41.049 40.800 0.029 0.000 1.169 20 D HN 0.313 nan 8.370 nan 0.000 0.481 21 Q N 0.241 120.061 119.800 0.034 0.000 2.494 21 Q HA -0.287 4.053 4.340 -0.000 0.000 0.266 21 Q C 0.747 176.773 176.000 0.042 0.000 1.053 21 Q CA 1.337 57.160 55.803 0.035 0.000 1.029 21 Q CB -1.224 27.534 28.738 0.034 0.000 1.423 21 Q HN 0.714 nan 8.270 nan 0.000 0.516 22 E N -0.162 120.067 120.200 0.048 0.000 2.033 22 E HA -0.195 4.155 4.350 -0.000 0.000 0.189 22 E C 1.479 178.112 176.600 0.055 0.000 0.979 22 E CA 1.127 57.562 56.400 0.058 0.000 0.802 22 E CB 0.019 29.765 29.700 0.076 0.000 0.763 22 E HN 0.413 nan 8.360 nan 0.000 0.449 23 E N 0.733 120.961 120.200 0.047 0.000 2.130 23 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 23 E C 1.855 178.475 176.600 0.034 0.000 0.998 23 E CA 2.054 58.477 56.400 0.037 0.000 0.806 23 E CB -0.363 29.349 29.700 0.020 0.000 0.738 23 E HN 0.149 nan 8.360 nan 0.000 0.459 24 S N 0.464 116.183 115.700 0.032 0.000 2.363 24 S HA -0.142 4.328 4.470 -0.000 0.000 0.218 24 S C 1.911 176.535 174.600 0.039 0.000 1.035 24 S CA 1.259 59.477 58.200 0.030 0.000 1.043 24 S CB -0.462 62.755 63.200 0.028 0.000 0.986 24 S HN 0.272 nan 8.310 nan 0.000 0.423 25 I N 1.474 122.072 120.570 0.048 0.000 2.113 25 I HA -0.203 3.966 4.170 -0.000 0.000 0.242 25 I C 2.316 178.475 176.117 0.069 0.000 1.057 25 I CA 1.333 62.670 61.300 0.062 0.000 1.314 25 I CB -1.507 36.532 38.000 0.064 0.000 1.022 25 I HN 0.212 nan 8.210 nan 0.000 0.408 26 L N 0.290 121.550 121.223 0.061 0.000 1.990 26 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 26 L C 2.692 179.595 176.870 0.057 0.000 1.072 26 L CA 1.899 56.776 54.840 0.062 0.000 0.755 26 L CB -1.026 41.067 42.059 0.057 0.000 0.889 26 L HN 0.283 nan 8.230 nan 0.000 0.432 27 Q N -0.458 119.367 119.800 0.042 0.000 2.084 27 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 27 Q C 1.929 177.943 176.000 0.025 0.000 0.978 27 Q CA 2.092 57.912 55.803 0.028 0.000 0.844 27 Q CB -0.465 28.283 28.738 0.017 0.000 0.898 27 Q HN 0.550 nan 8.270 nan 0.000 0.426 28 D N -0.941 119.477 120.400 0.030 0.000 2.149 28 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 28 D C 1.562 177.886 176.300 0.041 0.000 0.990 28 D CA 1.287 55.299 54.000 0.020 0.000 0.839 28 D CB -0.067 40.755 40.800 0.035 0.000 0.948 28 D HN 0.313 nan 8.370 nan 0.000 0.460 29 I N 0.821 121.460 120.570 0.115 0.000 2.202 29 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 29 I C 2.266 178.494 176.117 0.185 0.000 1.091 29 I CA 0.634 62.082 61.300 0.248 0.000 1.368 29 I CB -0.938 37.194 38.000 0.220 0.000 1.058 29 I HN 0.178 nan 8.210 nan 0.000 0.410 30 I N 0.523 121.148 120.570 0.092 0.000 2.163 30 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 30 I C 2.707 178.825 176.117 0.001 0.000 1.085 30 I CA 1.924 63.254 61.300 0.049 0.000 1.347 30 I CB -1.744 36.274 38.000 0.030 0.000 1.044 30 I HN 0.273 nan 8.210 nan 0.000 0.408 31 T N 0.374 114.912 114.554 -0.027 0.000 2.737 31 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 31 T C 2.147 176.756 174.700 -0.152 0.000 1.038 31 T CA 1.339 63.397 62.100 -0.070 0.000 1.144 31 T CB 0.003 68.835 68.868 -0.060 0.000 0.866 31 T HN 0.221 nan 8.240 nan 0.000 0.434 32 R N -0.715 119.633 120.500 -0.254 0.000 2.096 32 R HA 0.039 4.379 4.340 -0.000 0.000 0.235 32 R C -0.083 175.754 176.300 -0.772 0.000 1.127 32 R CA 0.930 56.691 56.100 -0.565 0.000 0.968 32 R CB -0.077 29.727 30.300 -0.826 0.000 0.861 32 R HN 0.367 nan 8.270 nan 0.000 0.440 33 F N 0.779 120.646 119.950 -0.139 0.000 2.443 33 F HA 0.299 4.826 4.527 -0.000 0.000 0.369 33 F C -1.551 174.082 175.800 -0.278 0.000 1.090 33 F CA -2.733 55.090 58.000 -0.296 0.000 1.129 33 F CB 1.637 40.382 39.000 -0.426 0.000 1.367 33 F HN -0.134 nan 8.300 nan 0.000 0.465 34 P HA -0.141 nan 4.420 nan 0.000 0.228 34 P C 0.614 177.877 177.300 -0.061 0.000 1.151 34 P CA 1.187 64.249 63.100 -0.063 0.000 0.770 34 P CB 0.469 32.139 31.700 -0.050 0.000 0.786 35 N N 0.084 118.690 118.700 -0.156 0.000 2.412 35 N HA 0.025 4.765 4.740 -0.000 0.000 0.184 35 N C 0.670 176.182 175.510 0.003 0.000 1.101 35 N CA 0.229 53.237 53.050 -0.071 0.000 0.881 35 N CB 0.388 38.866 38.487 -0.016 0.000 0.969 35 N HN 0.176 nan 8.380 nan 0.000 0.459 36 V N -0.489 119.386 119.914 -0.064 0.000 2.567 36 V HA 0.516 4.636 4.120 -0.000 0.000 0.289 36 V C 0.172 176.295 176.094 0.048 0.000 1.049 36 V CA -0.771 61.567 62.300 0.063 0.000 0.969 36 V CB 1.668 33.535 31.823 0.074 0.000 0.995 36 V HN -0.142 nan 8.190 nan 0.000 0.471 37 V N 6.730 126.674 119.914 0.051 0.000 2.443 37 V HA 0.650 4.770 4.120 -0.000 0.000 0.293 37 V C -0.709 175.397 176.094 0.020 0.000 1.021 37 V CA -0.689 61.631 62.300 0.034 0.000 0.848 37 V CB 1.282 33.125 31.823 0.034 0.000 0.998 37 V HN 1.105 nan 8.190 nan 0.000 0.424 38 L N 7.244 128.479 121.223 0.021 0.000 2.350 38 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 38 L C 0.330 177.207 176.870 0.012 0.000 1.099 38 L CA 0.051 54.900 54.840 0.015 0.000 0.808 38 L CB 1.420 43.495 42.059 0.026 0.000 1.149 38 L HN 0.764 nan 8.230 nan 0.000 0.442 39 M N 3.527 123.129 119.600 0.003 0.000 2.240 39 M HA 0.138 4.618 4.480 -0.000 0.000 0.333 39 M C 0.334 176.645 176.300 0.018 0.000 1.110 39 M CA -0.105 55.198 55.300 0.005 0.000 1.173 39 M CB 0.492 33.088 32.600 -0.007 0.000 1.458 39 M HN 0.519 nan 8.290 nan 0.000 0.458 40 K N 2.356 122.769 120.400 0.023 0.000 2.453 40 K HA -0.056 4.264 4.320 -0.000 0.000 0.280 40 K C -0.374 176.254 176.600 0.048 0.000 1.045 40 K CA 0.076 56.384 56.287 0.034 0.000 1.059 40 K CB 0.556 33.075 32.500 0.031 0.000 0.901 40 K HN 0.442 nan 8.250 nan 0.000 0.475 41 Q N 3.500 123.344 119.800 0.073 0.000 2.815 41 Q HA 0.009 4.349 4.340 -0.000 0.000 0.235 41 Q C 0.127 176.231 176.000 0.174 0.000 1.354 41 Q CA 0.140 56.017 55.803 0.124 0.000 0.953 41 Q CB -0.037 28.809 28.738 0.180 0.000 1.613 41 Q HN 0.654 nan 8.270 nan 0.000 0.572 42 T N -3.384 111.242 114.554 0.120 0.000 2.881 42 T HA 0.543 4.893 4.350 -0.000 0.000 0.278 42 T C 1.299 176.097 174.700 0.163 0.000 0.982 42 T CA -0.207 61.971 62.100 0.130 0.000 0.989 42 T CB 1.444 70.354 68.868 0.070 0.000 1.058 42 T HN 0.304 nan 8.240 nan 0.000 0.529 43 A N 0.240 123.161 122.820 0.169 0.000 1.969 43 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 43 A C 2.450 180.063 177.584 0.049 0.000 1.169 43 A CA 0.928 53.062 52.037 0.162 0.000 0.635 43 A CB -0.878 18.210 19.000 0.148 0.000 0.810 43 A HN 0.803 nan 8.150 nan 0.000 0.445 44 Q N -0.785 119.040 119.800 0.042 0.000 2.020 44 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 44 Q C 2.168 178.164 176.000 -0.007 0.000 0.982 44 Q CA 1.632 57.449 55.803 0.023 0.000 0.838 44 Q CB -0.692 28.066 28.738 0.033 0.000 0.899 44 Q HN 0.612 nan 8.270 nan 0.000 0.423 45 L N 1.113 122.328 121.223 -0.013 0.000 2.012 45 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 45 L C 2.358 179.163 176.870 -0.107 0.000 1.073 45 L CA 1.843 56.657 54.840 -0.044 0.000 0.748 45 L CB -0.461 41.578 42.059 -0.033 0.000 0.891 45 L HN 0.047 nan 8.230 nan 0.000 0.431 46 R N -0.135 120.259 120.500 -0.177 0.000 2.096 46 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 46 R C 2.173 178.347 176.300 -0.210 0.000 1.127 46 R CA 1.402 57.304 56.100 -0.330 0.000 0.968 46 R CB -1.009 28.879 30.300 -0.686 0.000 0.861 46 R HN 0.590 nan 8.270 nan 0.000 0.440 47 A N 0.570 123.312 122.820 -0.130 0.000 1.877 47 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 47 A C 2.340 179.833 177.584 -0.152 0.000 1.186 47 A CA 1.751 53.721 52.037 -0.112 0.000 0.620 47 A CB -0.430 18.534 19.000 -0.060 0.000 0.822 47 A HN 0.276 nan 8.150 nan 0.000 0.443 48 M N -1.303 118.230 119.600 -0.112 0.000 2.117 48 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 48 M C 2.257 178.478 176.300 -0.132 0.000 1.065 48 M CA 1.241 56.476 55.300 -0.109 0.000 1.114 48 M CB -0.389 32.214 32.600 0.004 0.000 1.361 48 M HN 0.298 nan 8.290 nan 0.000 0.408 49 M N 0.067 119.595 119.600 -0.120 0.000 2.159 49 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 49 M C 2.536 178.771 176.300 -0.109 0.000 1.063 49 M CA 2.193 57.428 55.300 -0.109 0.000 1.110 49 M CB -1.648 30.881 32.600 -0.118 0.000 1.374 49 M HN 0.477 nan 8.290 nan 0.000 0.411 50 T N -1.287 113.189 114.554 -0.130 0.000 2.821 50 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 50 T C 1.897 176.533 174.700 -0.107 0.000 1.046 50 T CA 1.008 63.044 62.100 -0.107 0.000 1.139 50 T CB -0.578 68.226 68.868 -0.107 0.000 0.871 50 T HN 0.341 nan 8.240 nan 0.000 0.454 51 I N 1.958 122.425 120.570 -0.172 0.000 2.202 51 I HA -0.026 4.144 4.170 -0.000 0.000 0.242 51 I C 2.623 178.681 176.117 -0.098 0.000 1.091 51 I CA 1.686 62.870 61.300 -0.194 0.000 1.368 51 I CB -0.403 37.326 38.000 -0.451 0.000 1.058 51 I HN 0.373 nan 8.210 nan 0.000 0.410 52 I N -1.137 119.356 120.570 -0.130 0.000 2.676 52 I HA -0.138 4.032 4.170 -0.000 0.000 0.259 52 I C 2.338 178.484 176.117 0.048 0.000 1.194 52 I CA 1.204 62.405 61.300 -0.165 0.000 1.473 52 I CB -0.366 37.390 38.000 -0.406 0.000 1.096 52 I HN 0.076 nan 8.210 nan 0.000 0.443 53 R N 0.923 121.439 120.500 0.027 0.000 2.246 53 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 53 R C 0.248 176.582 176.300 0.057 0.000 0.984 53 R CA 0.177 56.315 56.100 0.064 0.000 1.015 53 R CB -0.234 30.080 30.300 0.023 0.000 0.930 53 R HN 0.358 nan 8.270 nan 0.000 0.475 54 D N 1.234 121.657 120.400 0.038 0.000 2.371 54 D HA -0.010 4.630 4.640 -0.000 0.000 0.256 54 D C 0.477 176.803 176.300 0.044 0.000 1.193 54 D CA 0.373 54.389 54.000 0.026 0.000 0.881 54 D CB 0.977 41.779 40.800 0.003 0.000 1.143 54 D HN -0.122 nan 8.370 nan 0.000 0.473 55 K N 2.450 122.864 120.400 0.022 0.000 2.059 55 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 55 K C 1.486 178.092 176.600 0.009 0.000 1.050 55 K CA 1.427 57.719 56.287 0.009 0.000 0.927 55 K CB 0.035 32.532 32.500 -0.006 0.000 0.714 55 K HN 0.383 nan 8.250 nan 0.000 0.447 56 E N 0.515 120.721 120.200 0.009 0.000 2.267 56 E HA -0.060 4.290 4.350 -0.000 0.000 0.197 56 E C -0.137 176.474 176.600 0.020 0.000 0.998 56 E CA 0.737 57.141 56.400 0.008 0.000 0.830 56 E CB -0.159 29.542 29.700 0.003 0.000 0.751 56 E HN 0.150 nan 8.360 nan 0.000 0.491 57 T N 3.737 118.316 114.554 0.042 0.000 2.829 57 T HA 0.069 4.419 4.350 -0.000 0.000 0.293 57 T C -2.219 172.526 174.700 0.075 0.000 0.970 57 T CA -0.965 61.178 62.100 0.072 0.000 1.168 57 T CB 0.631 69.571 68.868 0.119 0.000 0.911 57 T HN 0.100 nan 8.240 nan 0.000 0.535 58 P HA 0.131 nan 4.420 nan 0.000 0.272 58 P C 0.842 178.176 177.300 0.057 0.000 1.223 58 P CA -0.597 62.524 63.100 0.036 0.000 0.784 58 P CB 1.012 32.727 31.700 0.026 0.000 0.923 59 K N 2.226 122.624 120.400 -0.002 0.000 2.074 59 K HA -0.211 4.108 4.320 -0.000 0.000 0.209 59 K C 1.369 177.979 176.600 0.017 0.000 1.048 59 K CA 1.623 57.891 56.287 -0.031 0.000 0.926 59 K CB -0.464 31.978 32.500 -0.097 0.000 0.713 59 K HN 0.376 nan 8.250 nan 0.000 0.444 60 E N 1.308 121.518 120.200 0.016 0.000 2.153 60 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 60 E C 1.739 178.396 176.600 0.095 0.000 0.988 60 E CA 1.092 57.506 56.400 0.023 0.000 0.811 60 E CB -0.241 29.459 29.700 -0.001 0.000 0.746 60 E HN 0.484 nan 8.360 nan 0.000 0.466 61 E N 0.398 120.685 120.200 0.144 0.000 2.076 61 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 61 E C 1.881 178.693 176.600 0.353 0.000 0.979 61 E CA 0.379 56.938 56.400 0.265 0.000 0.807 61 E CB -0.465 29.379 29.700 0.240 0.000 0.761 61 E HN 0.279 nan 8.360 nan 0.000 0.454 62 F N 1.873 121.883 119.950 0.100 0.000 2.126 62 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 62 F C 2.272 178.086 175.800 0.024 0.000 1.096 62 F CA 1.592 59.625 58.000 0.056 0.000 1.255 62 F CB -0.207 38.760 39.000 -0.054 0.000 0.997 62 F HN -0.078 nan 8.300 nan 0.000 0.479 63 V N -0.662 119.384 119.914 0.221 0.000 2.951 63 V HA -0.108 4.012 4.120 -0.000 0.000 0.255 63 V C 2.091 178.188 176.094 0.005 0.000 1.088 63 V CA 1.504 63.800 62.300 -0.005 0.000 1.109 63 V CB -1.116 30.448 31.823 -0.431 0.000 0.724 63 V HN 0.386 nan 8.190 nan 0.000 0.471 64 F N 0.884 120.779 119.950 -0.090 0.000 2.113 64 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 64 F C 2.069 177.699 175.800 -0.284 0.000 1.103 64 F CA 1.944 59.821 58.000 -0.205 0.000 1.248 64 F CB -0.394 38.415 39.000 -0.318 0.000 0.999 64 F HN 0.235 nan 8.300 nan 0.000 0.475 65 Y N 0.211 120.449 120.300 -0.103 0.000 2.263 65 Y HA 0.029 4.579 4.550 -0.000 0.000 0.292 65 Y C 2.596 178.358 175.900 -0.229 0.000 1.130 65 Y CA 1.119 59.102 58.100 -0.195 0.000 1.179 65 Y CB -1.220 37.208 38.460 -0.054 0.000 0.998 65 Y HN 0.157 nan 8.280 nan 0.000 0.532 66 A N 0.125 122.886 122.820 -0.098 0.000 1.902 66 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 66 A C 1.863 179.449 177.584 0.003 0.000 1.181 66 A CA 2.098 54.103 52.037 -0.052 0.000 0.623 66 A CB -0.716 18.282 19.000 -0.003 0.000 0.818 66 A HN 0.330 nan 8.150 nan 0.000 0.443 67 D N -0.881 119.504 120.400 -0.026 0.000 2.117 67 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 67 D C 2.071 178.269 176.300 -0.171 0.000 0.987 67 D CA 1.237 55.202 54.000 -0.059 0.000 0.829 67 D CB -0.320 40.423 40.800 -0.094 0.000 0.961 67 D HN 0.501 nan 8.370 nan 0.000 0.460 68 R N 0.025 120.328 120.500 -0.328 0.000 2.083 68 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 68 R C 2.203 178.415 176.300 -0.146 0.000 1.137 68 R CA 0.945 56.855 56.100 -0.316 0.000 0.951 68 R CB -0.389 29.628 30.300 -0.471 0.000 0.851 68 R HN 0.132 nan 8.270 nan 0.000 0.434 69 L N 1.005 122.169 121.223 -0.099 0.000 2.017 69 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 69 L C 2.013 178.847 176.870 -0.062 0.000 1.073 69 L CA 1.615 56.419 54.840 -0.059 0.000 0.745 69 L CB -0.532 41.500 42.059 -0.044 0.000 0.894 69 L HN 0.208 nan 8.230 nan 0.000 0.432 70 I N -0.277 120.256 120.570 -0.061 0.000 2.236 70 I HA -0.321 3.849 4.170 -0.000 0.000 0.249 70 I C 2.699 178.782 176.117 -0.056 0.000 1.102 70 I CA 1.282 62.544 61.300 -0.063 0.000 1.365 70 I CB -1.329 36.641 38.000 -0.051 0.000 1.051 70 I HN 0.404 nan 8.210 nan 0.000 0.420 71 R N 0.263 120.727 120.500 -0.059 0.000 2.073 71 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 71 R C 2.228 178.506 176.300 -0.037 0.000 1.134 71 R CA 1.204 57.274 56.100 -0.049 0.000 0.952 71 R CB -0.625 29.638 30.300 -0.062 0.000 0.850 71 R HN 0.249 nan 8.270 nan 0.000 0.433 72 L N 0.642 121.842 121.223 -0.038 0.000 2.017 72 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 72 L C 2.392 179.247 176.870 -0.024 0.000 1.073 72 L CA 1.231 56.056 54.840 -0.025 0.000 0.745 72 L CB -1.123 40.922 42.059 -0.023 0.000 0.894 72 L HN 0.141 nan 8.230 nan 0.000 0.432 73 L N -0.815 120.385 121.223 -0.038 0.000 2.079 73 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 73 L C 2.312 179.159 176.870 -0.038 0.000 1.081 73 L CA 1.670 56.483 54.840 -0.046 0.000 0.752 73 L CB -0.534 41.483 42.059 -0.070 0.000 0.896 73 L HN 0.153 nan 8.230 nan 0.000 0.433 74 I N -0.519 120.030 120.570 -0.035 0.000 2.315 74 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 74 I C 2.405 178.517 176.117 -0.008 0.000 1.117 74 I CA 1.014 62.298 61.300 -0.026 0.000 1.404 74 I CB -1.075 36.909 38.000 -0.027 0.000 1.071 74 I HN 0.358 nan 8.210 nan 0.000 0.419 75 E N 0.422 120.621 120.200 -0.001 0.000 2.150 75 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 75 E C 1.967 178.587 176.600 0.033 0.000 0.985 75 E CA 0.895 57.308 56.400 0.023 0.000 0.814 75 E CB 0.024 29.736 29.700 0.021 0.000 0.752 75 E HN 0.452 nan 8.360 nan 0.000 0.466 76 E N 1.062 121.270 120.200 0.015 0.000 2.047 76 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 76 E C 1.908 178.518 176.600 0.018 0.000 0.987 76 E CA 1.332 57.742 56.400 0.016 0.000 0.799 76 E CB -0.204 29.496 29.700 0.000 0.000 0.752 76 E HN 0.166 nan 8.360 nan 0.000 0.449 77 A N 0.636 123.458 122.820 0.003 0.000 1.877 77 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 77 A C 2.258 179.842 177.584 -0.000 0.000 1.186 77 A CA 1.453 53.490 52.037 0.001 0.000 0.620 77 A CB -0.917 18.078 19.000 -0.009 0.000 0.822 77 A HN 0.347 nan 8.150 nan 0.000 0.443 78 L N -0.427 120.800 121.223 0.007 0.000 2.351 78 L HA -0.214 4.126 4.340 -0.000 0.000 0.220 78 L C 1.888 178.785 176.870 0.044 0.000 1.127 78 L CA 1.236 56.081 54.840 0.007 0.000 0.786 78 L CB -0.639 41.447 42.059 0.046 0.000 0.914 78 L HN 0.455 nan 8.230 nan 0.000 0.443 79 N N -0.596 118.151 118.700 0.078 0.000 2.515 79 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 79 N C 1.258 176.784 175.510 0.026 0.000 1.109 79 N CA 0.313 53.449 53.050 0.143 0.000 0.903 79 N CB 0.266 38.823 38.487 0.115 0.000 0.969 79 N HN 0.224 nan 8.380 nan 0.000 0.450 80 E N -0.129 120.027 120.200 -0.075 0.000 2.479 80 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 80 E C -0.007 176.365 176.600 -0.380 0.000 1.049 80 E CA 0.037 56.359 56.400 -0.129 0.000 0.870 80 E CB 0.384 30.064 29.700 -0.033 0.000 0.944 80 E HN 0.256 nan 8.360 nan 0.000 0.492 81 L N 1.673 122.543 121.223 -0.589 0.000 2.456 81 L HA 0.299 4.639 4.340 -0.000 0.000 0.257 81 L C -2.022 174.156 176.870 -1.155 0.000 1.162 81 L CA -1.779 52.431 54.840 -1.051 0.000 0.808 81 L CB -0.475 40.997 42.059 -0.978 0.000 1.136 81 L HN -0.199 nan 8.230 nan 0.000 0.466 82 P HA 0.325 nan 4.420 nan 0.000 0.278 82 P C -1.147 175.586 177.300 -0.944 0.000 1.238 82 P CA -0.027 62.615 63.100 -0.762 0.000 0.794 82 P CB 0.580 32.008 31.700 -0.454 0.000 0.955 83 F N 0.558 120.420 119.950 -0.147 0.000 2.576 83 F HA 0.477 5.004 4.527 -0.000 0.000 0.313 83 F C 0.404 176.317 175.800 0.188 0.000 1.078 83 F CA -0.654 57.318 58.000 -0.047 0.000 0.921 83 F CB 2.133 41.083 39.000 -0.084 0.000 1.232 83 F HN 0.156 nan 8.300 nan 0.000 0.459 84 Q N 1.449 121.561 119.800 0.519 0.000 2.257 84 Q HA 0.458 4.798 4.340 -0.000 0.000 0.262 84 Q C -0.956 175.143 176.000 0.165 0.000 0.997 84 Q CA -0.805 55.191 55.803 0.321 0.000 0.873 84 Q CB 1.690 30.578 28.738 0.251 0.000 1.312 84 Q HN 0.449 nan 8.270 nan 0.000 0.450 85 K N 1.654 122.111 120.400 0.094 0.000 2.270 85 K HA 0.289 4.609 4.320 -0.000 0.000 0.276 85 K C -0.888 175.733 176.600 0.034 0.000 1.023 85 K CA 0.015 56.330 56.287 0.046 0.000 0.955 85 K CB 0.664 33.188 32.500 0.039 0.000 0.975 85 K HN 0.356 nan 8.250 nan 0.000 0.471 86 K N 2.096 122.501 120.400 0.009 0.000 2.525 86 K HA 0.165 4.485 4.320 -0.000 0.000 0.254 86 K C -1.743 174.839 176.600 -0.030 0.000 0.934 86 K CA -0.631 55.656 56.287 -0.001 0.000 0.802 86 K CB 1.670 34.172 32.500 0.003 0.000 1.295 86 K HN 0.634 nan 8.250 nan 0.000 0.433 87 E N 3.293 123.463 120.200 -0.051 0.000 2.183 87 E HA 0.493 4.843 4.350 -0.000 0.000 0.271 87 E C -1.129 175.426 176.600 -0.075 0.000 0.919 87 E CA -0.886 55.432 56.400 -0.135 0.000 0.781 87 E CB 1.669 31.247 29.700 -0.205 0.000 1.140 87 E HN 0.431 nan 8.360 nan 0.000 0.402 88 V N 0.371 120.253 119.914 -0.052 0.000 3.141 88 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 88 V C -0.518 175.570 176.094 -0.011 0.000 1.157 88 V CA -0.739 61.554 62.300 -0.010 0.000 1.041 88 V CB 1.607 33.445 31.823 0.025 0.000 1.071 88 V HN 0.665 nan 8.190 nan 0.000 0.441 89 T N 0.620 115.169 114.554 -0.009 0.000 2.855 89 T HA 0.564 4.914 4.350 -0.000 0.000 0.281 89 T C -0.003 174.691 174.700 -0.010 0.000 1.007 89 T CA 0.020 62.115 62.100 -0.008 0.000 1.009 89 T CB 1.286 70.146 68.868 -0.012 0.000 0.983 89 T HN 1.081 nan 8.240 nan 0.000 0.455 90 T N 5.712 120.260 114.554 -0.009 0.000 2.828 90 T HA 0.285 4.635 4.350 -0.000 0.000 0.290 90 T C -1.540 173.146 174.700 -0.023 0.000 1.019 90 T CA -1.026 61.056 62.100 -0.029 0.000 1.031 90 T CB 0.941 69.795 68.868 -0.023 0.000 1.001 90 T HN 0.448 nan 8.240 nan 0.000 0.531 91 P HA 0.124 nan 4.420 nan 0.000 0.230 91 P C 0.864 178.156 177.300 -0.014 0.000 1.158 91 P CA 0.653 63.741 63.100 -0.020 0.000 0.769 91 P CB 0.067 31.753 31.700 -0.024 0.000 0.807 92 L N -1.185 120.030 121.223 -0.013 0.000 2.591 92 L HA 0.075 4.415 4.340 -0.000 0.000 0.228 92 L C 0.034 176.903 176.870 -0.002 0.000 1.133 92 L CA 0.235 55.071 54.840 -0.006 0.000 0.880 92 L CB -0.613 41.443 42.059 -0.005 0.000 1.033 92 L HN -0.025 nan 8.230 nan 0.000 0.450 93 D N 0.466 120.864 120.400 -0.003 0.000 2.716 93 D HA -0.147 4.493 4.640 -0.000 0.000 0.239 93 D C -0.389 175.914 176.300 0.004 0.000 1.125 93 D CA 0.649 54.648 54.000 -0.001 0.000 0.681 93 D CB -1.006 39.794 40.800 -0.000 0.000 1.070 93 D HN 0.156 nan 8.370 nan 0.000 0.432 94 V N -0.522 119.397 119.914 0.008 0.000 2.789 94 V HA 0.489 4.609 4.120 -0.000 0.000 0.311 94 V C -0.132 175.975 176.094 0.022 0.000 1.073 94 V CA -0.416 61.895 62.300 0.019 0.000 0.921 94 V CB 2.399 34.240 31.823 0.030 0.000 1.009 94 V HN 0.106 nan 8.190 nan 0.000 0.426 95 S N 5.037 120.742 115.700 0.009 0.000 2.565 95 S HA 0.472 4.942 4.470 -0.000 0.000 0.276 95 S C -1.083 173.515 174.600 -0.004 0.000 1.326 95 S CA 0.037 58.210 58.200 -0.044 0.000 1.045 95 S CB 0.615 63.733 63.200 -0.136 0.000 0.918 95 S HN 0.761 nan 8.310 nan 0.000 0.505 96 Y N 2.403 122.589 120.300 -0.189 0.000 2.338 96 Y HA 0.372 4.922 4.550 0.000 0.000 0.333 96 Y C -0.762 175.007 175.900 -0.219 0.000 0.968 96 Y CA -0.814 57.214 58.100 -0.121 0.000 1.123 96 Y CB 0.760 39.178 38.460 -0.069 0.000 1.165 96 Y HN 0.723 nan 8.280 nan 0.000 0.452 97 H N 4.481 123.247 119.070 -0.506 0.000 2.761 97 H HA 0.495 5.051 4.556 -0.000 0.000 0.284 97 H C 0.395 175.416 175.328 -0.512 0.000 1.105 97 H CA 0.408 56.233 56.048 -0.371 0.000 1.352 97 H CB 0.918 30.523 29.762 -0.262 0.000 1.423 97 H HN 0.878 nan 8.280 nan 0.000 0.464 98 G N 1.605 110.289 108.800 -0.194 0.000 3.211 98 G HA2 0.639 4.599 3.960 -0.000 0.000 0.167 98 G HA3 0.639 4.599 3.960 -0.000 0.000 0.167 98 G C -0.611 174.229 174.900 -0.100 0.000 1.212 98 G CA -0.107 44.919 45.100 -0.123 0.000 0.928 98 G HN 0.604 nan 8.290 nan 0.000 0.607 99 V N -2.873 116.956 119.914 -0.142 0.000 3.202 99 V HA 0.918 5.038 4.120 -0.000 0.000 0.306 99 V C -0.601 175.356 176.094 -0.228 0.000 1.283 99 V CA -0.253 61.946 62.300 -0.168 0.000 1.065 99 V CB 1.275 32.929 31.823 -0.281 0.000 1.079 99 V HN 1.568 nan 8.190 nan 0.000 0.448 100 S N 0.055 115.682 115.700 -0.121 0.000 2.540 100 S HA 0.843 5.313 4.470 -0.000 0.000 0.275 100 S C -0.988 173.713 174.600 0.167 0.000 1.123 100 S CA -0.672 57.469 58.200 -0.098 0.000 0.907 100 S CB 1.420 64.670 63.200 0.083 0.000 1.081 100 S HN 0.967 nan 8.310 nan 0.000 0.476 101 F N 2.039 122.167 119.950 0.295 0.000 2.389 101 F HA 0.554 5.081 4.527 -0.000 0.000 0.337 101 F C 1.023 176.918 175.800 0.159 0.000 1.112 101 F CA -0.839 57.330 58.000 0.281 0.000 1.192 101 F CB 0.110 39.236 39.000 0.210 0.000 1.185 101 F HN 0.856 nan 8.300 nan 0.000 0.552 102 Y N -2.362 118.080 120.300 0.237 0.000 2.498 102 Y HA 0.367 4.917 4.550 -0.000 0.000 0.278 102 Y C 0.598 176.545 175.900 0.079 0.000 1.148 102 Y CA -0.853 57.331 58.100 0.141 0.000 1.126 102 Y CB -1.048 37.477 38.460 0.109 0.000 1.320 102 Y HN 0.338 nan 8.280 nan 0.000 0.538 103 S N 3.034 118.605 115.700 -0.215 0.000 2.537 103 S HA 0.009 4.479 4.470 -0.000 0.000 0.280 103 S C -0.092 174.558 174.600 0.083 0.000 1.335 103 S CA -0.039 58.133 58.200 -0.047 0.000 1.025 103 S CB 0.245 63.209 63.200 -0.393 0.000 0.836 103 S HN 0.218 nan 8.310 nan 0.000 0.523 104 K N 2.410 122.912 120.400 0.171 0.000 2.264 104 K HA 0.414 4.734 4.320 -0.000 0.000 0.277 104 K C 0.248 176.934 176.600 0.143 0.000 1.067 104 K CA -0.183 56.183 56.287 0.132 0.000 0.900 104 K CB 0.489 33.068 32.500 0.132 0.000 1.124 104 K HN 0.635 nan 8.250 nan 0.000 0.469 105 I N -1.113 119.505 120.570 0.081 0.000 3.540 105 I HA 0.742 4.912 4.170 -0.000 0.000 0.288 105 I C -0.274 175.874 176.117 0.052 0.000 1.169 105 I CA -0.950 60.401 61.300 0.086 0.000 1.038 105 I CB 2.192 40.209 38.000 0.028 0.000 1.338 105 I HN 0.660 nan 8.210 nan 0.000 0.507 106 C N 0.155 119.483 119.300 0.046 0.000 3.099 106 C HA 0.738 5.198 4.460 -0.000 0.000 0.357 106 C C -0.283 174.722 174.990 0.025 0.000 1.171 106 C CA -0.027 59.006 59.018 0.025 0.000 1.129 106 C CB 0.610 28.362 27.740 0.021 0.000 1.420 106 C HN 1.361 nan 8.230 nan 0.000 0.510 107 G N 0.839 109.648 108.800 0.016 0.000 2.432 107 G HA2 0.761 4.721 3.960 -0.000 0.000 0.331 107 G HA3 0.761 4.721 3.960 -0.000 0.000 0.331 107 G C -1.409 173.499 174.900 0.012 0.000 1.170 107 G CA -0.681 44.429 45.100 0.017 0.000 0.943 107 G HN 1.543 nan 8.290 nan 0.000 0.483 108 V N 1.188 121.108 119.914 0.010 0.000 2.525 108 V HA 0.522 4.642 4.120 -0.000 0.000 0.299 108 V C -0.000 176.098 176.094 0.008 0.000 1.034 108 V CA -0.902 61.397 62.300 -0.000 0.000 0.863 108 V CB 1.537 33.344 31.823 -0.026 0.000 0.999 108 V HN 1.018 nan 8.190 nan 0.000 0.423 109 S N 5.362 121.073 115.700 0.018 0.000 2.565 109 S HA 0.699 5.169 4.470 -0.000 0.000 0.290 109 S C -0.510 174.105 174.600 0.025 0.000 1.150 109 S CA -0.821 57.397 58.200 0.029 0.000 1.058 109 S CB 1.728 64.956 63.200 0.048 0.000 1.032 109 S HN 0.430 nan 8.310 nan 0.000 0.510 110 I N 2.925 123.510 120.570 0.024 0.000 2.308 110 I HA 0.140 4.310 4.170 -0.000 0.000 0.293 110 I C 0.266 176.411 176.117 0.047 0.000 1.078 110 I CA -0.754 60.556 61.300 0.017 0.000 1.292 110 I CB 0.300 38.301 38.000 0.002 0.000 1.423 110 I HN 0.524 nan 8.210 nan 0.000 0.493 111 V N 8.414 128.358 119.914 0.049 0.000 2.971 111 V HA -0.242 3.878 4.120 -0.000 0.000 0.289 111 V C 1.479 177.607 176.094 0.057 0.000 1.298 111 V CA 1.341 63.670 62.300 0.049 0.000 1.374 111 V CB -1.060 30.787 31.823 0.039 0.000 0.823 111 V HN 1.008 nan 8.190 nan 0.000 0.473 112 R N 2.920 123.455 120.500 0.059 0.000 3.273 112 R HA -0.304 4.036 4.340 -0.000 0.000 0.128 112 R C 1.785 178.300 176.300 0.358 0.000 0.805 112 R CA 1.636 57.800 56.100 0.106 0.000 1.339 112 R CB -1.842 28.492 30.300 0.056 0.000 0.739 112 R HN 0.966 nan 8.270 nan 0.000 0.645 113 A N 0.084 123.105 122.820 0.335 0.000 1.909 113 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 113 A C 2.181 179.868 177.584 0.172 0.000 1.223 113 A CA 3.233 55.470 52.037 0.332 0.000 0.658 113 A CB -1.503 17.639 19.000 0.236 0.000 0.831 113 A HN 0.865 nan 8.150 nan 0.000 0.462 114 G N -0.997 107.868 108.800 0.108 0.000 2.448 114 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 114 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 114 G C 1.314 176.254 174.900 0.066 0.000 1.127 114 G CA 0.911 46.039 45.100 0.047 0.000 0.766 114 G HN 0.733 nan 8.290 nan 0.000 0.552 115 E N 1.081 121.371 120.200 0.150 0.000 2.204 115 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 115 E C 2.747 179.446 176.600 0.164 0.000 0.990 115 E CA 1.142 57.651 56.400 0.181 0.000 0.821 115 E CB -0.137 29.709 29.700 0.244 0.000 0.750 115 E HN 0.603 nan 8.360 nan 0.000 0.477 116 S N 0.513 116.249 115.700 0.061 0.000 2.469 116 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 116 S C 1.857 176.351 174.600 -0.176 0.000 0.998 116 S CA 0.885 58.892 58.200 -0.322 0.000 0.957 116 S CB -0.170 62.449 63.200 -0.969 0.000 0.764 116 S HN 0.206 nan 8.310 nan 0.000 0.514 117 M N 0.549 120.098 119.600 -0.085 0.000 2.465 117 M HA 0.212 4.692 4.480 -0.000 0.000 0.249 117 M C 1.938 178.231 176.300 -0.011 0.000 1.130 117 M CA 0.304 55.568 55.300 -0.061 0.000 1.067 117 M CB -0.061 32.492 32.600 -0.079 0.000 1.394 117 M HN 0.316 nan 8.290 nan 0.000 0.483 118 E N 0.882 121.095 120.200 0.022 0.000 2.058 118 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 118 E C 2.104 178.725 176.600 0.035 0.000 0.997 118 E CA 1.958 58.380 56.400 0.037 0.000 0.801 118 E CB -0.082 29.657 29.700 0.064 0.000 0.746 118 E HN 0.527 nan 8.360 nan 0.000 0.450 119 S N 0.255 115.986 115.700 0.052 0.000 2.382 119 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 119 S C 2.199 176.813 174.600 0.025 0.000 1.027 119 S CA 1.027 59.257 58.200 0.050 0.000 0.991 119 S CB -0.718 62.531 63.200 0.081 0.000 0.823 119 S HN 0.332 nan 8.310 nan 0.000 0.469 120 G N 1.756 110.563 108.800 0.012 0.000 2.418 120 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 120 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 120 G C 1.377 176.270 174.900 -0.013 0.000 1.158 120 G CA 0.949 46.044 45.100 -0.008 0.000 0.771 120 G HN 0.481 nan 8.290 nan 0.000 0.545 121 L N 0.211 121.428 121.223 -0.010 0.000 2.109 121 L HA 0.210 4.550 4.340 -0.000 0.000 0.207 121 L C 2.580 179.441 176.870 -0.015 0.000 1.086 121 L CA 1.275 56.105 54.840 -0.015 0.000 0.760 121 L CB -0.303 41.749 42.059 -0.010 0.000 0.910 121 L HN -0.024 nan 8.230 nan 0.000 0.437 122 R N -0.233 120.265 120.500 -0.003 0.000 2.148 122 R HA 0.074 4.414 4.340 -0.000 0.000 0.223 122 R C 2.096 178.392 176.300 -0.006 0.000 1.088 122 R CA 1.024 57.123 56.100 -0.001 0.000 0.985 122 R CB -0.721 29.587 30.300 0.014 0.000 0.880 122 R HN 0.528 nan 8.270 nan 0.000 0.451 123 A N 0.537 123.354 122.820 -0.005 0.000 1.898 123 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 123 A C 2.211 179.785 177.584 -0.017 0.000 1.181 123 A CA 1.712 53.745 52.037 -0.007 0.000 0.620 123 A CB -0.408 18.588 19.000 -0.007 0.000 0.819 123 A HN 0.191 nan 8.150 nan 0.000 0.442 124 V N -4.277 115.621 119.914 -0.026 0.000 2.725 124 V HA 0.062 4.182 4.120 -0.000 0.000 0.247 124 V C 0.939 176.993 176.094 -0.067 0.000 1.058 124 V CA 0.480 62.757 62.300 -0.038 0.000 1.080 124 V CB -1.047 30.755 31.823 -0.036 0.000 0.713 124 V HN 0.421 nan 8.190 nan 0.000 0.465 125 C N 2.673 121.933 119.300 -0.066 0.000 2.317 125 C HA 0.595 5.055 4.460 -0.000 0.000 0.306 125 C C 0.503 175.462 174.990 -0.052 0.000 1.087 125 C CA -1.123 57.842 59.018 -0.087 0.000 1.529 125 C CB -0.927 26.756 27.740 -0.096 0.000 1.880 125 C HN 0.480 nan 8.230 nan 0.000 0.417 126 R N 1.488 121.962 120.500 -0.045 0.000 2.483 126 R HA 0.373 4.713 4.340 -0.000 0.000 0.329 126 R C 1.421 177.710 176.300 -0.019 0.000 0.961 126 R CA 1.274 57.360 56.100 -0.024 0.000 1.041 126 R CB -0.277 30.013 30.300 -0.017 0.000 0.930 126 R HN 1.065 nan 8.270 nan 0.000 0.413 127 G N 1.645 110.440 108.800 -0.009 0.000 2.143 127 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 127 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 127 G C 0.219 175.116 174.900 -0.005 0.000 0.991 127 G CA 0.063 45.161 45.100 -0.003 0.000 0.689 127 G HN 0.579 nan 8.290 nan 0.000 0.522 128 V N 0.640 120.547 119.914 -0.012 0.000 2.901 128 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 128 V C 1.310 177.405 176.094 0.000 0.000 1.084 128 V CA -0.047 62.245 62.300 -0.012 0.000 1.184 128 V CB 0.326 32.137 31.823 -0.020 0.000 0.941 128 V HN 0.465 nan 8.190 nan 0.000 0.493 129 R N 6.145 126.647 120.500 0.004 0.000 2.537 129 R HA 0.359 4.699 4.340 -0.000 0.000 0.280 129 R C -0.678 175.628 176.300 0.010 0.000 1.058 129 R CA -0.311 55.794 56.100 0.008 0.000 1.057 129 R CB 0.452 30.757 30.300 0.008 0.000 0.973 129 R HN 0.528 nan 8.270 nan 0.000 0.438 130 I N 2.287 122.865 120.570 0.013 0.000 2.410 130 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 130 I C 0.772 176.899 176.117 0.016 0.000 1.009 130 I CA -0.306 61.005 61.300 0.017 0.000 1.111 130 I CB 1.238 39.254 38.000 0.026 0.000 1.262 130 I HN 0.710 nan 8.210 nan 0.000 0.443 131 G N 5.641 114.445 108.800 0.008 0.000 2.522 131 G HA2 0.693 4.653 3.960 -0.000 0.000 0.304 131 G HA3 0.693 4.653 3.960 -0.000 0.000 0.304 131 G C -0.643 174.265 174.900 0.014 0.000 1.210 131 G CA -0.487 44.611 45.100 -0.002 0.000 0.960 131 G HN 0.545 nan 8.290 nan 0.000 0.497 132 K N -0.061 120.347 120.400 0.014 0.000 2.565 132 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 132 K C -1.394 175.229 176.600 0.039 0.000 0.956 132 K CA -0.631 55.690 56.287 0.056 0.000 0.809 132 K CB 2.385 34.965 32.500 0.134 0.000 1.267 132 K HN 0.194 nan 8.250 nan 0.000 0.438 133 I N 3.766 124.358 120.570 0.036 0.000 2.418 133 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 133 I C -0.947 175.207 176.117 0.062 0.000 1.008 133 I CA -0.874 60.435 61.300 0.016 0.000 1.104 133 I CB 1.372 39.350 38.000 -0.037 0.000 1.264 133 I HN 0.485 nan 8.210 nan 0.000 0.438 134 L N 8.114 129.407 121.223 0.117 0.000 2.262 134 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 134 L C -0.631 176.268 176.870 0.049 0.000 1.035 134 L CA 0.035 54.934 54.840 0.100 0.000 0.820 134 L CB 0.431 42.582 42.059 0.153 0.000 1.204 134 L HN 0.258 nan 8.230 nan 0.000 0.424 135 I N 4.151 124.731 120.570 0.016 0.000 2.437 135 I HA 0.466 4.636 4.170 -0.000 0.000 0.298 135 I C -0.291 175.823 176.117 -0.006 0.000 0.984 135 I CA -0.515 60.782 61.300 -0.006 0.000 1.214 135 I CB 1.668 39.651 38.000 -0.029 0.000 1.365 135 I HN 0.630 nan 8.210 nan 0.000 0.469 136 Q N 4.151 123.944 119.800 -0.012 0.000 2.285 136 Q HA 0.376 4.716 4.340 -0.000 0.000 0.269 136 Q C -0.690 175.294 176.000 -0.027 0.000 1.030 136 Q CA -0.603 55.191 55.803 -0.014 0.000 0.788 136 Q CB 2.108 30.842 28.738 -0.006 0.000 1.266 136 Q HN 0.523 nan 8.270 nan 0.000 0.438 137 R N 2.121 122.598 120.500 -0.037 0.000 2.490 137 R HA 0.182 4.521 4.340 -0.000 0.000 0.280 137 R C -0.456 175.821 176.300 -0.039 0.000 1.077 137 R CA -0.418 55.651 56.100 -0.053 0.000 1.065 137 R CB 0.631 30.881 30.300 -0.083 0.000 1.003 137 R HN 0.688 nan 8.270 nan 0.000 0.470 138 D N 2.258 122.634 120.400 -0.040 0.000 2.449 138 D HA -0.082 4.558 4.640 -0.000 0.000 0.236 138 D C 0.324 176.610 176.300 -0.022 0.000 1.149 138 D CA 0.633 54.617 54.000 -0.027 0.000 0.878 138 D CB 0.919 41.703 40.800 -0.027 0.000 1.198 138 D HN 0.571 nan 8.370 nan 0.000 0.446 139 E N 0.686 120.879 120.200 -0.012 0.000 2.230 139 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 139 E C 1.379 177.978 176.600 -0.001 0.000 0.987 139 E CA 0.702 57.100 56.400 -0.004 0.000 0.841 139 E CB 0.268 29.967 29.700 -0.001 0.000 0.783 139 E HN 0.458 nan 8.360 nan 0.000 0.481 140 T N 0.117 114.669 114.554 -0.004 0.000 2.815 140 T HA -0.083 4.267 4.350 -0.000 0.000 0.244 140 T C 2.193 176.891 174.700 -0.003 0.000 1.040 140 T CA 1.602 63.701 62.100 -0.002 0.000 1.176 140 T CB -0.339 68.527 68.868 -0.003 0.000 0.880 140 T HN 0.286 nan 8.240 nan 0.000 0.414 141 T N -0.555 113.993 114.554 -0.010 0.000 3.037 141 T HA 0.563 4.913 4.350 -0.000 0.000 0.251 141 T C 1.163 175.846 174.700 -0.028 0.000 1.079 141 T CA 0.594 62.686 62.100 -0.013 0.000 1.067 141 T CB -0.135 68.724 68.868 -0.015 0.000 0.948 141 T HN 0.667 nan 8.240 nan 0.000 0.496 142 A N 1.787 124.586 122.820 -0.036 0.000 2.971 142 A HA -0.103 4.217 4.320 -0.000 0.000 0.280 142 A C 0.139 177.677 177.584 -0.077 0.000 1.430 142 A CA 0.613 52.611 52.037 -0.064 0.000 0.749 142 A CB -2.601 16.346 19.000 -0.088 0.000 1.038 142 A HN 0.935 nan 8.150 nan 0.000 0.510 143 E N -0.242 119.924 120.200 -0.055 0.000 2.134 143 E HA 0.605 4.955 4.350 -0.000 0.000 0.278 143 E C -2.716 173.853 176.600 -0.051 0.000 0.959 143 E CA -2.581 53.787 56.400 -0.053 0.000 0.783 143 E CB 0.865 30.542 29.700 -0.038 0.000 1.095 143 E HN 0.262 nan 8.360 nan 0.000 0.399 144 P HA -0.118 nan 4.420 nan 0.000 0.261 144 P C -0.912 176.364 177.300 -0.040 0.000 1.165 144 P CA 0.457 63.525 63.100 -0.053 0.000 0.759 144 P CB 0.375 32.039 31.700 -0.060 0.000 0.772 145 K N 3.063 123.444 120.400 -0.033 0.000 2.426 145 K HA 0.318 4.638 4.320 -0.000 0.000 0.254 145 K C -0.684 175.905 176.600 -0.018 0.000 0.936 145 K CA -1.166 55.107 56.287 -0.024 0.000 0.801 145 K CB 1.965 34.455 32.500 -0.018 0.000 1.139 145 K HN 0.288 nan 8.250 nan 0.000 0.424 146 L N 4.908 126.118 121.223 -0.021 0.000 2.477 146 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 146 L C 0.765 177.639 176.870 0.005 0.000 1.157 146 L CA 0.493 55.324 54.840 -0.016 0.000 0.889 146 L CB 0.142 42.182 42.059 -0.032 0.000 1.158 146 L HN 0.594 nan 8.230 nan 0.000 0.473 147 I N 5.511 126.100 120.570 0.033 0.000 3.339 147 I HA 0.149 4.319 4.170 -0.000 0.000 0.285 147 I C -0.121 176.083 176.117 0.144 0.000 1.201 147 I CA 0.472 61.811 61.300 0.065 0.000 1.434 147 I CB -0.777 37.258 38.000 0.058 0.000 1.152 147 I HN 0.702 nan 8.210 nan 0.000 0.443 148 Y N 1.493 121.777 120.300 -0.027 0.000 2.620 148 Y HA 0.457 5.007 4.550 -0.000 0.000 0.331 148 Y C -1.831 174.052 175.900 -0.028 0.000 1.173 148 Y CA -1.345 56.740 58.100 -0.026 0.000 1.076 148 Y CB 1.109 39.555 38.460 -0.024 0.000 1.336 148 Y HN 0.207 nan 8.280 nan 0.000 0.459 149 E N 3.555 123.254 120.200 -0.835 0.000 2.381 149 E HA 0.493 4.843 4.350 -0.000 0.000 0.286 149 E C -2.313 173.879 176.600 -0.680 0.000 0.960 149 E CA -1.060 54.993 56.400 -0.579 0.000 0.793 149 E CB 2.010 31.556 29.700 -0.257 0.000 1.225 149 E HN 0.344 nan 8.360 nan 0.000 0.420 150 K N 3.170 123.323 120.400 -0.411 0.000 2.640 150 K HA 0.483 4.803 4.320 -0.000 0.000 0.245 150 K C -1.356 175.178 176.600 -0.109 0.000 0.962 150 K CA -0.358 55.788 56.287 -0.236 0.000 0.896 150 K CB 1.017 33.446 32.500 -0.119 0.000 1.147 150 K HN 0.728 nan 8.250 nan 0.000 0.445 151 L N 2.814 123.978 121.223 -0.099 0.000 2.323 151 L HA 0.590 4.930 4.340 -0.000 0.000 0.265 151 L C -2.031 174.812 176.870 -0.046 0.000 1.012 151 L CA -2.307 52.495 54.840 -0.064 0.000 0.820 151 L CB 1.313 43.328 42.059 -0.073 0.000 1.334 151 L HN 0.283 nan 8.230 nan 0.000 0.427 152 P HA 0.030 nan 4.420 nan 0.000 0.266 152 P C 0.182 177.466 177.300 -0.026 0.000 1.193 152 P CA -0.051 63.037 63.100 -0.020 0.000 0.770 152 P CB 0.789 32.483 31.700 -0.011 0.000 0.836 153 A N 2.561 125.369 122.820 -0.020 0.000 2.019 153 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 153 A C 1.172 178.744 177.584 -0.020 0.000 1.164 153 A CA 1.843 53.867 52.037 -0.022 0.000 0.644 153 A CB -0.792 18.198 19.000 -0.015 0.000 0.805 153 A HN 0.675 nan 8.150 nan 0.000 0.449 154 D N -1.132 119.259 120.400 -0.015 0.000 2.559 154 D HA 0.112 4.752 4.640 -0.000 0.000 0.234 154 D C 0.917 177.207 176.300 -0.016 0.000 1.226 154 D CA -0.438 53.555 54.000 -0.012 0.000 0.830 154 D CB -0.800 39.998 40.800 -0.002 0.000 1.028 154 D HN 0.406 nan 8.370 nan 0.000 0.492 155 I N 1.231 121.786 120.570 -0.025 0.000 2.399 155 I HA -0.306 3.864 4.170 -0.000 0.000 0.254 155 I C 2.275 178.364 176.117 -0.046 0.000 1.146 155 I CA 1.116 62.397 61.300 -0.032 0.000 1.412 155 I CB 0.163 38.138 38.000 -0.043 0.000 1.076 155 I HN 0.064 nan 8.210 nan 0.000 0.432 156 R N 0.633 121.104 120.500 -0.048 0.000 2.193 156 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 156 R C 0.993 177.254 176.300 -0.064 0.000 1.110 156 R CA 1.479 57.543 56.100 -0.061 0.000 0.988 156 R CB -0.578 29.692 30.300 -0.051 0.000 0.871 156 R HN 0.466 nan 8.270 nan 0.000 0.458 157 E N 0.557 120.733 120.200 -0.040 0.000 2.437 157 E HA 0.189 4.539 4.350 -0.000 0.000 0.195 157 E C -0.365 176.229 176.600 -0.009 0.000 1.029 157 E CA -0.245 56.139 56.400 -0.027 0.000 0.948 157 E CB 0.539 30.240 29.700 0.001 0.000 1.082 157 E HN 0.237 nan 8.360 nan 0.000 0.456 158 R N -0.161 120.321 120.500 -0.029 0.000 2.854 158 R HA 0.389 4.729 4.340 -0.000 0.000 0.271 158 R C -1.138 175.146 176.300 -0.025 0.000 0.996 158 R CA -0.869 55.247 56.100 0.026 0.000 0.961 158 R CB 1.287 31.612 30.300 0.042 0.000 1.182 158 R HN 0.006 nan 8.270 nan 0.000 0.479 159 W N 0.978 122.261 121.300 -0.030 0.000 2.315 159 W HA 0.350 5.010 4.660 -0.000 0.000 0.316 159 W C -0.437 176.059 176.519 -0.039 0.000 1.211 159 W CA -0.104 57.218 57.345 -0.039 0.000 1.201 159 W CB 1.205 30.628 29.460 -0.061 0.000 1.184 159 W HN 0.087 nan 8.180 nan 0.000 0.544 160 V N 5.219 125.211 119.914 0.131 0.000 2.459 160 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 160 V C -0.202 175.948 176.094 0.094 0.000 1.029 160 V CA -1.109 61.234 62.300 0.071 0.000 0.874 160 V CB 1.540 33.357 31.823 -0.010 0.000 0.985 160 V HN 0.346 nan 8.190 nan 0.000 0.438 161 M N 5.476 125.120 119.600 0.073 0.000 2.589 161 M HA 0.412 4.892 4.480 -0.000 0.000 0.340 161 M C -0.772 175.565 176.300 0.061 0.000 1.308 161 M CA -0.529 54.813 55.300 0.071 0.000 1.332 161 M CB 0.510 33.137 32.600 0.045 0.000 1.219 161 M HN 0.567 nan 8.290 nan 0.000 0.467 162 L N 4.794 126.065 121.223 0.081 0.000 2.433 162 L HA 0.330 4.670 4.340 -0.000 0.000 0.275 162 L C -1.303 175.667 176.870 0.167 0.000 1.128 162 L CA 0.241 55.122 54.840 0.068 0.000 0.875 162 L CB 0.142 42.190 42.059 -0.019 0.000 1.171 162 L HN 0.410 nan 8.230 nan 0.000 0.463 163 L N 5.630 126.912 121.223 0.098 0.000 2.265 163 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 163 L C -0.642 176.288 176.870 0.100 0.000 1.033 163 L CA -0.135 54.758 54.840 0.089 0.000 0.814 163 L CB 0.960 43.037 42.059 0.031 0.000 1.203 163 L HN 0.563 nan 8.230 nan 0.000 0.423 164 D N 4.793 125.280 120.400 0.145 0.000 2.333 164 D HA 0.273 4.913 4.640 -0.000 0.000 0.225 164 D C -1.936 174.357 176.300 -0.011 0.000 1.345 164 D CA -0.931 53.137 54.000 0.113 0.000 0.971 164 D CB 2.353 43.289 40.800 0.227 0.000 1.451 164 D HN 0.122 nan 8.370 nan 0.000 0.561 165 P HA -0.180 nan 4.420 nan 0.000 0.216 165 P C 0.403 177.554 177.300 -0.248 0.000 1.157 165 P CA 1.241 64.084 63.100 -0.430 0.000 0.880 165 P CB 0.349 31.413 31.700 -1.061 0.000 0.791 166 M N -1.478 118.063 119.600 -0.098 0.000 2.508 166 M HA 0.362 4.842 4.480 -0.000 0.000 0.327 166 M C -0.573 175.776 176.300 0.083 0.000 1.160 166 M CA -0.706 54.599 55.300 0.008 0.000 0.980 166 M CB 2.579 35.231 32.600 0.086 0.000 1.693 166 M HN -0.145 nan 8.290 nan 0.000 0.452 167 C N 2.479 121.830 119.300 0.085 0.000 2.978 167 C HA 0.733 5.193 4.460 -0.000 0.000 0.274 167 C C 0.841 175.883 174.990 0.087 0.000 1.087 167 C CA -0.247 58.848 59.018 0.127 0.000 1.453 167 C CB -0.775 27.076 27.740 0.185 0.000 1.838 167 C HN 1.019 nan 8.230 nan 0.000 0.470 168 A N 3.282 126.149 122.820 0.078 0.000 1.878 168 A HA 0.124 4.444 4.320 -0.000 0.000 0.215 168 A C 2.104 179.725 177.584 0.062 0.000 1.310 168 A CA 1.616 53.700 52.037 0.079 0.000 0.612 168 A CB -0.831 18.223 19.000 0.091 0.000 0.989 168 A HN 0.983 nan 8.150 nan 0.000 0.472 169 T N -4.581 109.994 114.554 0.034 0.000 3.057 169 T HA 0.444 4.794 4.350 -0.000 0.000 0.254 169 T C 1.091 175.786 174.700 -0.008 0.000 1.094 169 T CA 1.271 63.378 62.100 0.012 0.000 1.088 169 T CB 0.427 69.270 68.868 -0.040 0.000 0.934 169 T HN 1.932 nan 8.240 nan 0.000 0.497 170 A N 0.194 123.007 122.820 -0.011 0.000 3.383 170 A HA -0.109 4.211 4.320 -0.000 0.000 0.264 170 A C 1.898 179.442 177.584 -0.067 0.000 1.154 170 A CA 1.433 53.450 52.037 -0.033 0.000 1.179 170 A CB -2.500 16.483 19.000 -0.028 0.000 1.133 170 A HN 1.004 nan 8.150 nan 0.000 0.933 171 G N -0.763 107.995 108.800 -0.069 0.000 2.422 171 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.218 171 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.218 171 G C 1.614 176.461 174.900 -0.089 0.000 1.146 171 G CA 1.903 46.956 45.100 -0.078 0.000 0.769 171 G HN 0.937 nan 8.290 nan 0.000 0.547 172 S N -0.399 115.244 115.700 -0.094 0.000 2.357 172 S HA -0.088 4.382 4.470 -0.000 0.000 0.221 172 S C 2.342 176.850 174.600 -0.154 0.000 1.031 172 S CA 0.978 59.118 58.200 -0.100 0.000 0.982 172 S CB -0.401 62.756 63.200 -0.070 0.000 0.853 172 S HN 0.176 nan 8.310 nan 0.000 0.458 173 V N 1.074 120.858 119.914 -0.216 0.000 2.427 173 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 173 V C 2.230 178.103 176.094 -0.369 0.000 1.051 173 V CA 1.682 63.745 62.300 -0.395 0.000 1.048 173 V CB -0.667 30.731 31.823 -0.708 0.000 0.666 173 V HN 0.649 nan 8.190 nan 0.000 0.456 174 C N 0.219 119.378 119.300 -0.235 0.000 2.429 174 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 174 C C 2.639 177.549 174.990 -0.133 0.000 1.262 174 C CA 1.581 60.522 59.018 -0.128 0.000 1.733 174 C CB -0.882 26.889 27.740 0.051 0.000 2.010 174 C HN 0.682 nan 8.230 nan 0.000 0.483 175 K N 2.074 122.408 120.400 -0.110 0.000 2.057 175 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 175 K C 1.976 178.490 176.600 -0.142 0.000 1.049 175 K CA 2.057 58.288 56.287 -0.092 0.000 0.931 175 K CB -0.710 31.745 32.500 -0.076 0.000 0.714 175 K HN 0.342 nan 8.250 nan 0.000 0.440 176 A N 0.901 123.610 122.820 -0.185 0.000 1.908 176 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 176 A C 2.300 179.730 177.584 -0.256 0.000 1.181 176 A CA 1.802 53.719 52.037 -0.200 0.000 0.627 176 A CB -0.678 18.193 19.000 -0.216 0.000 0.818 176 A HN 0.371 nan 8.150 nan 0.000 0.445 177 I N -0.753 119.587 120.570 -0.382 0.000 2.315 177 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 177 I C 2.517 178.375 176.117 -0.433 0.000 1.117 177 I CA 1.520 62.508 61.300 -0.520 0.000 1.404 177 I CB -0.435 37.002 38.000 -0.939 0.000 1.071 177 I HN 0.563 nan 8.210 nan 0.000 0.419 178 E N 1.399 121.411 120.200 -0.312 0.000 2.033 178 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 178 E C 2.355 178.896 176.600 -0.097 0.000 1.011 178 E CA 2.562 58.898 56.400 -0.105 0.000 0.815 178 E CB -0.062 29.633 29.700 -0.008 0.000 0.755 178 E HN 0.364 nan 8.360 nan 0.000 0.451 179 V N -0.043 119.808 119.914 -0.105 0.000 2.407 179 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 179 V C 2.339 178.372 176.094 -0.103 0.000 1.055 179 V CA 1.450 63.696 62.300 -0.090 0.000 1.049 179 V CB -0.574 31.197 31.823 -0.088 0.000 0.662 179 V HN 0.227 nan 8.190 nan 0.000 0.455 180 L N -0.205 120.936 121.223 -0.136 0.000 2.013 180 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 180 L C 2.544 179.343 176.870 -0.119 0.000 1.073 180 L CA 2.240 56.999 54.840 -0.134 0.000 0.753 180 L CB -0.966 40.990 42.059 -0.172 0.000 0.890 180 L HN 0.354 nan 8.230 nan 0.000 0.432 181 L N -1.288 119.860 121.223 -0.125 0.000 1.989 181 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 181 L C 2.711 179.546 176.870 -0.060 0.000 1.071 181 L CA 1.565 56.353 54.840 -0.086 0.000 0.749 181 L CB -0.535 41.494 42.059 -0.051 0.000 0.890 181 L HN 0.280 nan 8.230 nan 0.000 0.431 182 R N 0.130 120.598 120.500 -0.053 0.000 2.117 182 R HA -0.200 4.140 4.340 -0.000 0.000 0.243 182 R C 1.949 178.221 176.300 -0.047 0.000 1.143 182 R CA 1.325 57.400 56.100 -0.042 0.000 0.968 182 R CB -0.046 30.230 30.300 -0.040 0.000 0.863 182 R HN 0.232 nan 8.270 nan 0.000 0.444 183 L N -0.206 120.982 121.223 -0.059 0.000 2.610 183 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 183 L C 1.284 178.121 176.870 -0.055 0.000 1.149 183 L CA 1.665 56.471 54.840 -0.057 0.000 0.872 183 L CB -0.459 41.561 42.059 -0.065 0.000 0.992 183 L HN 0.669 nan 8.230 nan 0.000 0.447 184 G N -0.731 108.034 108.800 -0.058 0.000 2.154 184 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.186 184 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.186 184 G C 0.153 175.008 174.900 -0.075 0.000 1.000 184 G CA -0.026 45.039 45.100 -0.058 0.000 0.664 184 G HN 0.085 nan 8.290 nan 0.000 0.513 185 V N 2.293 122.153 119.914 -0.090 0.000 2.488 185 V HA 0.338 4.458 4.120 -0.000 0.000 0.277 185 V C 0.708 176.724 176.094 -0.131 0.000 1.046 185 V CA -0.771 61.458 62.300 -0.119 0.000 0.986 185 V CB 1.387 33.134 31.823 -0.126 0.000 0.989 185 V HN 0.219 nan 8.190 nan 0.000 0.475 186 K N 4.004 124.305 120.400 -0.165 0.000 2.416 186 K HA 0.027 4.347 4.320 -0.000 0.000 0.283 186 K C 1.283 177.780 176.600 -0.173 0.000 1.037 186 K CA 0.241 56.429 56.287 -0.165 0.000 0.995 186 K CB 0.674 33.047 32.500 -0.212 0.000 0.938 186 K HN 0.821 nan 8.250 nan 0.000 0.475 187 E N 3.010 123.149 120.200 -0.102 0.000 2.097 187 E HA -0.240 4.109 4.350 -0.000 0.000 0.196 187 E C 0.976 177.531 176.600 -0.075 0.000 1.000 187 E CA 1.542 57.902 56.400 -0.067 0.000 0.804 187 E CB 0.315 30.029 29.700 0.024 0.000 0.740 187 E HN 0.569 nan 8.360 nan 0.000 0.454 188 E N 0.312 120.455 120.200 -0.095 0.000 2.512 188 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 188 E C 1.107 177.552 176.600 -0.258 0.000 1.083 188 E CA 0.389 56.742 56.400 -0.079 0.000 0.873 188 E CB 0.032 29.713 29.700 -0.032 0.000 0.897 188 E HN 0.262 nan 8.360 nan 0.000 0.514 189 R N 0.395 120.621 120.500 -0.456 0.000 2.472 189 R HA 0.390 4.730 4.340 -0.000 0.000 0.279 189 R C 0.178 176.310 176.300 -0.280 0.000 0.953 189 R CA -0.164 55.364 56.100 -0.952 0.000 1.088 189 R CB 0.573 30.145 30.300 -1.213 0.000 1.197 189 R HN 0.113 nan 8.270 nan 0.000 0.536 190 I N 2.462 122.976 120.570 -0.093 0.000 2.297 190 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 190 I C -0.347 175.843 176.117 0.121 0.000 1.033 190 I CA -0.536 60.766 61.300 0.003 0.000 1.253 190 I CB 1.251 39.202 38.000 -0.082 0.000 1.396 190 I HN -0.145 nan 8.210 nan 0.000 0.476 191 I N 7.258 127.935 120.570 0.178 0.000 2.307 191 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 191 I C -0.228 176.009 176.117 0.200 0.000 1.021 191 I CA -0.345 61.070 61.300 0.191 0.000 1.224 191 I CB 0.582 38.681 38.000 0.166 0.000 1.376 191 I HN 0.483 nan 8.210 nan 0.000 0.470 192 F N 8.096 128.050 119.950 0.006 0.000 2.405 192 F HA 0.375 4.902 4.527 -0.000 0.000 0.358 192 F C 0.392 176.180 175.800 -0.020 0.000 1.151 192 F CA -0.953 57.027 58.000 -0.034 0.000 1.161 192 F CB 0.795 39.748 39.000 -0.078 0.000 1.245 192 F HN 0.348 nan 8.300 nan 0.000 0.545 193 V N 5.556 125.465 119.914 -0.008 0.000 2.432 193 V HA 0.432 4.552 4.120 -0.000 0.000 0.275 193 V C -0.749 175.101 176.094 -0.407 0.000 1.043 193 V CA -0.469 61.715 62.300 -0.194 0.000 0.925 193 V CB 1.212 32.991 31.823 -0.073 0.000 0.985 193 V HN 0.862 nan 8.190 nan 0.000 0.466 194 N N 3.831 122.225 118.700 -0.511 0.000 2.284 194 N HA 0.479 5.219 4.740 -0.000 0.000 0.289 194 N C -0.001 175.327 175.510 -0.303 0.000 1.179 194 N CA -0.737 52.005 53.050 -0.513 0.000 0.774 194 N CB 2.599 40.555 38.487 -0.885 0.000 1.548 194 N HN 0.618 nan 8.380 nan 0.000 0.473 195 I N 0.512 120.927 120.570 -0.258 0.000 2.556 195 I HA 0.221 4.391 4.170 -0.000 0.000 0.251 195 I C 0.484 176.525 176.117 -0.128 0.000 1.105 195 I CA 0.383 61.569 61.300 -0.191 0.000 1.436 195 I CB 0.361 38.223 38.000 -0.230 0.000 1.139 195 I HN 0.338 nan 8.210 nan 0.000 0.438 196 L N 0.903 122.060 121.223 -0.111 0.000 2.410 196 L HA 0.750 5.090 4.340 -0.000 0.000 0.270 196 L C -1.345 175.506 176.870 -0.033 0.000 0.983 196 L CA -0.452 54.361 54.840 -0.044 0.000 0.822 196 L CB 2.058 44.122 42.059 0.008 0.000 1.285 196 L HN 0.029 nan 8.230 nan 0.000 0.409 197 A N 3.292 126.105 122.820 -0.013 0.000 2.556 197 A HA 0.920 5.240 4.320 -0.000 0.000 0.294 197 A C -1.257 176.348 177.584 0.034 0.000 1.091 197 A CA -0.297 51.745 52.037 0.007 0.000 0.704 197 A CB 1.874 20.860 19.000 -0.023 0.000 1.300 197 A HN 0.826 nan 8.150 nan 0.000 0.406 198 A N 1.492 124.341 122.820 0.049 0.000 2.312 198 A HA 0.765 5.085 4.320 -0.000 0.000 0.328 198 A C -1.996 175.621 177.584 0.054 0.000 1.158 198 A CA -1.797 50.275 52.037 0.059 0.000 0.821 198 A CB 0.483 19.526 19.000 0.072 0.000 1.170 198 A HN 0.461 nan 8.150 nan 0.000 0.490 199 P HA -0.288 nan 4.420 nan 0.000 0.215 199 P C 1.432 178.775 177.300 0.072 0.000 1.163 199 P CA 2.209 65.358 63.100 0.080 0.000 0.894 199 P CB 0.004 31.764 31.700 0.101 0.000 0.791 200 Q N -1.025 118.820 119.800 0.075 0.000 2.234 200 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 200 Q C 2.167 178.195 176.000 0.047 0.000 0.980 200 Q CA 1.915 57.760 55.803 0.071 0.000 0.869 200 Q CB -1.582 27.198 28.738 0.071 0.000 0.912 200 Q HN 0.199 nan 8.270 nan 0.000 0.436 201 G N 1.541 110.364 108.800 0.038 0.000 2.403 201 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 201 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 201 G C 1.453 176.348 174.900 -0.010 0.000 1.154 201 G CA 0.655 45.770 45.100 0.025 0.000 0.784 201 G HN 0.318 nan 8.290 nan 0.000 0.538 202 I N 0.669 121.217 120.570 -0.037 0.000 2.252 202 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 202 I C 2.715 178.699 176.117 -0.223 0.000 1.102 202 I CA 1.092 62.316 61.300 -0.127 0.000 1.385 202 I CB -0.279 37.603 38.000 -0.196 0.000 1.064 202 I HN 0.275 nan 8.210 nan 0.000 0.414 203 E N 0.558 120.670 120.200 -0.148 0.000 2.051 203 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 203 E C 2.313 178.955 176.600 0.068 0.000 0.991 203 E CA 0.709 57.131 56.400 0.038 0.000 0.799 203 E CB -0.226 29.601 29.700 0.212 0.000 0.748 203 E HN 0.285 nan 8.360 nan 0.000 0.449 204 R N 1.169 121.685 120.500 0.026 0.000 2.096 204 R HA -0.164 4.176 4.340 -0.000 0.000 0.240 204 R C 2.443 178.728 176.300 -0.024 0.000 1.139 204 R CA 1.381 57.486 56.100 0.009 0.000 0.952 204 R CB -0.920 29.380 30.300 -0.000 0.000 0.854 204 R HN 0.234 nan 8.270 nan 0.000 0.436 205 V N 0.109 119.971 119.914 -0.088 0.000 2.427 205 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 205 V C 1.724 177.679 176.094 -0.231 0.000 1.051 205 V CA 1.734 63.931 62.300 -0.172 0.000 1.048 205 V CB -0.428 31.196 31.823 -0.332 0.000 0.666 205 V HN 0.210 nan 8.190 nan 0.000 0.456 206 F N 0.479 120.437 119.950 0.012 0.000 2.780 206 F HA 0.181 4.708 4.527 -0.000 0.000 0.299 206 F C 2.225 178.076 175.800 0.086 0.000 1.146 206 F CA 1.323 59.365 58.000 0.071 0.000 1.428 206 F CB -0.280 38.773 39.000 0.087 0.000 1.115 206 F HN 0.184 nan 8.300 nan 0.000 0.583 207 K N 0.359 120.856 120.400 0.163 0.000 2.186 207 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 207 K C 1.645 178.217 176.600 -0.047 0.000 1.052 207 K CA 1.039 57.380 56.287 0.089 0.000 0.965 207 K CB 0.162 32.705 32.500 0.072 0.000 0.746 207 K HN 0.171 nan 8.250 nan 0.000 0.457 208 E N -0.456 119.646 120.200 -0.162 0.000 2.075 208 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 208 E C -0.095 176.073 176.600 -0.719 0.000 0.969 208 E CA 0.743 56.839 56.400 -0.506 0.000 0.815 208 E CB 0.224 29.511 29.700 -0.688 0.000 0.776 208 E HN 0.286 nan 8.360 nan 0.000 0.457 209 Y N 1.324 121.596 120.300 -0.046 0.000 2.837 209 Y HA 0.230 4.780 4.550 -0.000 0.000 0.356 209 Y C -1.808 174.115 175.900 0.039 0.000 1.035 209 Y CA -2.181 55.897 58.100 -0.038 0.000 1.165 209 Y CB 1.078 39.474 38.460 -0.107 0.000 1.147 209 Y HN 0.013 nan 8.280 nan 0.000 0.628 210 P HA -0.146 nan 4.420 nan 0.000 0.225 210 P C 0.624 178.125 177.300 0.335 0.000 1.148 210 P CA 1.308 64.609 63.100 0.335 0.000 0.779 210 P CB 0.513 32.336 31.700 0.204 0.000 0.780 211 K N -0.031 120.510 120.400 0.234 0.000 2.314 211 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 211 K C 1.176 177.904 176.600 0.213 0.000 1.045 211 K CA 0.072 56.474 56.287 0.191 0.000 0.988 211 K CB -0.127 32.440 32.500 0.112 0.000 0.783 211 K HN 0.100 nan 8.250 nan 0.000 0.484 212 V N 0.471 120.513 119.914 0.212 0.000 3.287 212 V HA 0.132 4.252 4.120 -0.000 0.000 0.306 212 V C 0.020 176.313 176.094 0.333 0.000 1.103 212 V CA -0.635 61.769 62.300 0.172 0.000 1.159 212 V CB 0.700 32.538 31.823 0.025 0.000 1.036 212 V HN 0.053 nan 8.190 nan 0.000 0.487 213 R N 2.418 123.086 120.500 0.279 0.000 2.732 213 R HA 0.780 5.120 4.340 -0.000 0.000 0.278 213 R C -0.445 176.041 176.300 0.310 0.000 0.976 213 R CA -0.587 55.704 56.100 0.318 0.000 0.963 213 R CB 1.771 32.211 30.300 0.233 0.000 1.150 213 R HN 0.989 nan 8.270 nan 0.000 0.478 214 M N 3.007 122.804 119.600 0.328 0.000 2.213 214 M HA 0.400 4.880 4.480 -0.000 0.000 0.286 214 M C -1.669 174.674 176.300 0.071 0.000 1.008 214 M CA -0.906 54.511 55.300 0.194 0.000 0.937 214 M CB 1.845 34.612 32.600 0.278 0.000 1.600 214 M HN 0.467 nan 8.290 nan 0.000 0.450 215 V N 2.883 122.772 119.914 -0.042 0.000 2.378 215 V HA 0.797 4.917 4.120 -0.000 0.000 0.288 215 V C -0.821 175.189 176.094 -0.140 0.000 1.016 215 V CA 0.111 62.379 62.300 -0.053 0.000 0.840 215 V CB 1.436 33.242 31.823 -0.029 0.000 0.994 215 V HN 0.956 nan 8.190 nan 0.000 0.431 216 T N 4.077 118.566 114.554 -0.108 0.000 2.940 216 T HA 0.794 5.144 4.350 -0.000 0.000 0.288 216 T C 0.855 175.506 174.700 -0.082 0.000 1.045 216 T CA 0.180 62.199 62.100 -0.135 0.000 1.018 216 T CB 1.992 70.790 68.868 -0.116 0.000 1.151 216 T HN 1.272 nan 8.240 nan 0.000 0.529 217 A N 0.897 123.667 122.820 -0.083 0.000 2.167 217 A HA 0.812 5.132 4.320 -0.000 0.000 0.208 217 A C 0.727 178.288 177.584 -0.039 0.000 1.198 217 A CA 0.611 52.614 52.037 -0.056 0.000 0.863 217 A CB 0.037 18.997 19.000 -0.067 0.000 0.904 217 A HN 1.318 nan 8.150 nan 0.000 0.484 218 A N -0.873 121.923 122.820 -0.040 0.000 2.577 218 A HA 0.572 4.892 4.320 -0.000 0.000 0.297 218 A C -1.473 176.106 177.584 -0.009 0.000 1.060 218 A CA -0.304 51.722 52.037 -0.019 0.000 0.697 218 A CB 0.970 19.956 19.000 -0.024 0.000 1.281 218 A HN 0.473 nan 8.150 nan 0.000 0.402 219 V N 2.595 122.517 119.914 0.013 0.000 2.448 219 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 219 V C -0.422 175.694 176.094 0.037 0.000 1.025 219 V CA -0.432 61.884 62.300 0.027 0.000 0.859 219 V CB 1.495 33.344 31.823 0.043 0.000 0.988 219 V HN 0.973 nan 8.190 nan 0.000 0.431 220 D N 2.310 122.734 120.400 0.041 0.000 2.511 220 D HA 0.450 5.090 4.640 -0.000 0.000 0.276 220 D C 1.198 177.531 176.300 0.054 0.000 1.220 220 D CA -0.562 53.466 54.000 0.048 0.000 1.077 220 D CB 0.748 41.580 40.800 0.053 0.000 1.126 220 D HN 0.202 nan 8.370 nan 0.000 0.583 221 I N -0.489 120.113 120.570 0.054 0.000 2.185 221 I HA 0.017 4.187 4.170 -0.000 0.000 0.235 221 I C 1.292 177.444 176.117 0.058 0.000 1.069 221 I CA 0.966 62.299 61.300 0.054 0.000 1.354 221 I CB -1.188 36.841 38.000 0.048 0.000 1.093 221 I HN 0.525 nan 8.210 nan 0.000 0.411 222 C N -1.019 118.317 119.300 0.060 0.000 3.292 222 C HA 0.741 5.201 4.460 -0.000 0.000 0.369 222 C C -0.788 174.245 174.990 0.072 0.000 1.664 222 C CA -1.166 57.890 59.018 0.063 0.000 1.204 222 C CB 1.200 28.972 27.740 0.053 0.000 1.978 222 C HN 0.156 nan 8.230 nan 0.000 0.435 223 L N 2.842 124.106 121.223 0.069 0.000 2.342 223 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 223 L C 0.032 176.927 176.870 0.041 0.000 1.008 223 L CA 0.110 54.995 54.840 0.074 0.000 0.818 223 L CB 1.614 43.726 42.059 0.089 0.000 1.296 223 L HN 0.997 nan 8.230 nan 0.000 0.427 224 N N -0.709 118.009 118.700 0.031 0.000 2.478 224 N HA 0.160 4.900 4.740 -0.000 0.000 0.275 224 N C 0.711 176.148 175.510 -0.122 0.000 1.221 224 N CA -0.103 52.941 53.050 -0.010 0.000 0.979 224 N CB 0.355 38.861 38.487 0.032 0.000 1.202 224 N HN 0.483 nan 8.380 nan 0.000 0.564 225 S N -1.391 114.225 115.700 -0.140 0.000 2.571 225 S HA -0.115 4.355 4.470 -0.000 0.000 0.245 225 S C 1.107 175.403 174.600 -0.505 0.000 0.976 225 S CA 0.606 58.653 58.200 -0.255 0.000 0.954 225 S CB -0.438 62.676 63.200 -0.144 0.000 0.756 225 S HN 0.672 nan 8.310 nan 0.000 0.535 226 R N -0.826 119.412 120.500 -0.437 0.000 2.577 226 R HA 0.285 4.625 4.340 -0.000 0.000 0.344 226 R C -0.674 175.274 176.300 -0.588 0.000 1.037 226 R CA -0.289 55.506 56.100 -0.508 0.000 1.102 226 R CB -0.068 30.182 30.300 -0.084 0.000 1.313 226 R HN 0.381 nan 8.270 nan 0.000 0.561 227 Y N -4.194 116.044 120.300 -0.104 0.000 4.798 227 Y HA -0.339 4.211 4.550 -0.000 0.000 0.237 227 Y C -0.696 175.103 175.900 -0.167 0.000 1.017 227 Y CA -0.001 58.015 58.100 -0.140 0.000 2.010 227 Y CB -2.721 35.629 38.460 -0.184 0.000 1.582 227 Y HN 0.066 nan 8.280 nan 0.000 0.621 228 Y N 0.669 121.021 120.300 0.088 0.000 2.299 228 Y HA 0.487 5.037 4.550 -0.000 0.000 0.326 228 Y C 1.116 177.058 175.900 0.070 0.000 1.164 228 Y CA -1.561 56.591 58.100 0.086 0.000 1.234 228 Y CB 0.502 38.998 38.460 0.060 0.000 1.219 228 Y HN -0.043 nan 8.280 nan 0.000 0.497 229 I N 3.477 124.212 120.570 0.275 0.000 2.634 229 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 229 I C -0.541 175.659 176.117 0.138 0.000 1.124 229 I CA -0.216 61.185 61.300 0.169 0.000 1.417 229 I CB 0.374 38.461 38.000 0.144 0.000 1.396 229 I HN 0.169 nan 8.210 nan 0.000 0.571 230 V N 7.512 127.485 119.914 0.099 0.000 2.604 230 V HA 0.258 4.378 4.120 -0.000 0.000 0.305 230 V C -1.500 174.629 176.094 0.059 0.000 1.043 230 V CA -1.133 61.211 62.300 0.073 0.000 0.888 230 V CB 1.823 33.684 31.823 0.063 0.000 0.995 230 V HN 0.633 nan 8.190 nan 0.000 0.429 231 P HA -0.026 nan 4.420 nan 0.000 0.228 231 P C 0.942 178.272 177.300 0.050 0.000 1.151 231 P CA 1.549 64.674 63.100 0.042 0.000 0.770 231 P CB 0.244 31.963 31.700 0.031 0.000 0.786 232 G N 1.142 109.982 108.800 0.066 0.000 2.578 232 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.275 232 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.275 232 G C 0.338 175.289 174.900 0.086 0.000 1.271 232 G CA 0.261 45.414 45.100 0.088 0.000 0.941 232 G HN 0.449 nan 8.290 nan 0.000 0.564 233 I N -0.451 120.183 120.570 0.107 0.000 4.661 233 I HA 0.508 4.678 4.170 -0.000 0.000 0.372 233 I C 0.994 177.174 176.117 0.105 0.000 1.209 233 I CA 1.367 62.749 61.300 0.137 0.000 1.313 233 I CB 0.007 38.146 38.000 0.232 0.000 1.949 233 I HN 2.514 nan 8.210 nan 0.000 0.651 234 G N 1.602 110.409 108.800 0.011 0.000 2.587 234 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.212 234 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.212 234 G C -0.849 174.024 174.900 -0.046 0.000 1.327 234 G CA 0.027 45.039 45.100 -0.147 0.000 0.898 234 G HN 0.285 nan 8.290 nan 0.000 0.551 235 D N 0.296 120.658 120.400 -0.064 0.000 2.365 235 D HA 0.358 4.998 4.640 -0.000 0.000 0.237 235 D C 1.305 177.700 176.300 0.158 0.000 1.190 235 D CA -0.274 53.820 54.000 0.156 0.000 0.867 235 D CB 0.428 41.325 40.800 0.161 0.000 1.050 235 D HN 0.302 nan 8.370 nan 0.000 0.491 236 F N 3.951 123.992 119.950 0.152 0.000 2.091 236 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 236 F C 2.131 178.018 175.800 0.145 0.000 1.103 236 F CA 2.183 60.296 58.000 0.187 0.000 1.228 236 F CB -0.229 38.895 39.000 0.206 0.000 0.984 236 F HN 0.483 nan 8.300 nan 0.000 0.477 237 G N -0.305 108.730 108.800 0.391 0.000 2.446 237 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 237 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 237 G C 1.384 176.429 174.900 0.241 0.000 1.168 237 G CA 1.188 46.513 45.100 0.376 0.000 0.771 237 G HN 0.336 nan 8.290 nan 0.000 0.551 238 D N 0.195 120.666 120.400 0.118 0.000 2.097 238 D HA -0.046 4.594 4.640 -0.000 0.000 0.195 238 D C 2.735 178.960 176.300 -0.126 0.000 0.989 238 D CA 0.561 54.581 54.000 0.033 0.000 0.827 238 D CB -0.203 40.602 40.800 0.010 0.000 0.966 238 D HN 0.162 nan 8.370 nan 0.000 0.456 239 R N -0.400 119.906 120.500 -0.323 0.000 2.081 239 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 239 R C 2.329 178.085 176.300 -0.907 0.000 1.131 239 R CA 0.816 56.476 56.100 -0.733 0.000 0.960 239 R CB -0.698 28.920 30.300 -1.137 0.000 0.856 239 R HN 0.354 nan 8.270 nan 0.000 0.436 240 Y N 0.279 120.049 120.300 -0.884 0.000 2.130 240 Y HA -0.151 4.399 4.550 -0.000 0.000 0.287 240 Y C 1.866 177.494 175.900 -0.454 0.000 1.124 240 Y CA 1.629 59.339 58.100 -0.650 0.000 1.118 240 Y CB -0.347 37.687 38.460 -0.709 0.000 0.994 240 Y HN -0.122 nan 8.280 nan 0.000 0.497 241 F N -0.031 119.959 119.950 0.068 0.000 2.661 241 F HA 0.181 4.708 4.527 -0.000 0.000 0.298 241 F C 1.727 177.491 175.800 -0.060 0.000 1.137 241 F CA 0.766 58.787 58.000 0.036 0.000 1.454 241 F CB -0.192 38.875 39.000 0.111 0.000 1.103 241 F HN 0.200 nan 8.300 nan 0.000 0.577 242 G N 1.079 109.885 108.800 0.010 0.000 2.248 242 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 242 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 242 G C 0.422 175.325 174.900 0.004 0.000 1.082 242 G CA 0.429 45.506 45.100 -0.038 0.000 0.863 242 G HN 0.395 nan 8.290 nan 0.000 0.495 243 T N -2.748 111.822 114.554 0.026 0.000 3.275 243 T HA 0.618 4.968 4.350 -0.000 0.000 0.265 243 T C 1.126 175.829 174.700 0.005 0.000 0.978 243 T CA 0.235 62.349 62.100 0.025 0.000 0.923 243 T CB 0.503 69.401 68.868 0.049 0.000 1.126 243 T HN 0.405 nan 8.240 nan 0.000 0.538 244 M N 0.000 119.585 119.600 -0.025 0.000 2.572 244 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 244 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 244 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411