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 3h0n_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLDSYERTGL RVSLDLVNIA TPGSRRGTPH TGGCVIEDLH DLLKDDPASV DATA SEQUENCE AQLGDDHVEG FVELARLLHT AIDALSNGQV ATAATALNHL LRKHPATPEL DATA SEQUENCE AQDPDGTWRL HHHPLDAELV PXWTAICAEG LAREIGHQNV RRFGICNAHR DATA SEQUENCE CDRVYFDTSR NGTRQYCSLA CQNRVKAAAF RER 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.525 175.510 0.025 0.000 1.280 2 N CA 0.000 53.073 53.050 0.038 0.000 0.885 2 N CB 0.000 38.511 38.487 0.040 0.000 1.341 3 L N 1.926 123.164 121.223 0.025 0.000 2.349 3 L HA 0.122 4.459 4.340 -0.004 0.000 0.220 3 L C 0.841 177.716 176.870 0.009 0.000 1.130 3 L CA 1.864 56.706 54.840 0.003 0.000 0.791 3 L CB -0.007 42.069 42.059 0.028 0.000 0.918 3 L HN 0.501 nan 8.230 nan 0.000 0.444 4 D N -1.308 119.108 120.400 0.026 0.000 2.339 4 D HA 0.062 4.700 4.640 -0.004 0.000 0.217 4 D C 1.049 177.378 176.300 0.049 0.000 1.050 4 D CA 0.598 54.619 54.000 0.035 0.000 0.856 4 D CB 0.032 40.855 40.800 0.038 0.000 0.922 4 D HN 0.456 nan 8.370 nan 0.000 0.518 5 S N -0.564 115.165 115.700 0.049 0.000 2.593 5 S HA 0.003 4.471 4.470 -0.004 0.000 0.269 5 S C 1.295 175.949 174.600 0.090 0.000 1.334 5 S CA -0.702 57.547 58.200 0.080 0.000 1.015 5 S CB 0.879 64.125 63.200 0.076 0.000 0.912 5 S HN 0.201 nan 8.310 nan 0.000 0.541 6 Y N 1.717 122.041 120.300 0.039 0.000 2.151 6 Y HA -0.181 4.368 4.550 -0.003 0.000 0.284 6 Y C 2.059 177.985 175.900 0.045 0.000 1.166 6 Y CA 2.418 60.544 58.100 0.044 0.000 1.163 6 Y CB -0.544 37.931 38.460 0.026 0.000 0.974 6 Y HN 0.813 nan 8.280 nan 0.000 0.511 7 E N -0.169 120.080 120.200 0.081 0.000 2.265 7 E HA -0.130 4.218 4.350 -0.004 0.000 0.196 7 E C 1.346 177.898 176.600 -0.081 0.000 0.996 7 E CA 0.945 57.360 56.400 0.026 0.000 0.832 7 E CB -0.012 29.752 29.700 0.106 0.000 0.756 7 E HN 0.272 nan 8.360 nan 0.000 0.491 8 R N -0.204 120.248 120.500 -0.081 0.000 2.552 8 R HA 0.224 4.562 4.340 -0.004 0.000 0.314 8 R C 1.090 177.331 176.300 -0.098 0.000 1.041 8 R CA 0.127 56.166 56.100 -0.102 0.000 1.076 8 R CB -0.277 29.969 30.300 -0.089 0.000 1.290 8 R HN 0.106 nan 8.270 nan 0.000 0.563 9 T N 0.311 114.785 114.554 -0.133 0.000 2.665 9 T HA -0.162 4.186 4.350 -0.004 0.000 0.268 9 T C 1.905 176.622 174.700 0.029 0.000 1.035 9 T CA 2.146 64.213 62.100 -0.055 0.000 1.151 9 T CB -0.150 68.640 68.868 -0.131 0.000 0.862 9 T HN 0.501 nan 8.240 nan 0.000 0.438 10 G N 1.145 109.935 108.800 -0.018 0.000 2.418 10 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.217 10 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.217 10 G C 1.536 176.449 174.900 0.022 0.000 1.158 10 G CA 0.840 45.960 45.100 0.034 0.000 0.771 10 G HN 0.422 nan 8.290 nan 0.000 0.545 11 L N 0.639 121.836 121.223 -0.044 0.000 2.017 11 L HA 0.057 4.395 4.340 -0.004 0.000 0.208 11 L C 2.732 179.593 176.870 -0.014 0.000 1.073 11 L CA 2.369 57.175 54.840 -0.055 0.000 0.745 11 L CB -0.604 41.330 42.059 -0.207 0.000 0.894 11 L HN 0.258 nan 8.230 nan 0.000 0.432 12 R N -1.060 119.429 120.500 -0.020 0.000 2.073 12 R HA -0.116 4.222 4.340 -0.004 0.000 0.234 12 R C 2.062 178.379 176.300 0.028 0.000 1.134 12 R CA 1.907 58.010 56.100 0.006 0.000 0.952 12 R CB -0.352 29.949 30.300 0.002 0.000 0.850 12 R HN 0.348 nan 8.270 nan 0.000 0.433 13 V N 0.545 120.484 119.914 0.042 0.000 2.427 13 V HA -0.198 3.920 4.120 -0.004 0.000 0.248 13 V C 2.269 178.395 176.094 0.054 0.000 1.051 13 V CA 1.956 64.270 62.300 0.023 0.000 1.048 13 V CB -0.211 31.636 31.823 0.039 0.000 0.666 13 V HN 0.380 nan 8.190 nan 0.000 0.456 14 S N 0.213 115.965 115.700 0.086 0.000 2.359 14 S HA -0.159 4.309 4.470 -0.004 0.000 0.224 14 S C 1.901 176.562 174.600 0.102 0.000 1.035 14 S CA 1.680 59.939 58.200 0.098 0.000 1.018 14 S CB -0.369 62.889 63.200 0.097 0.000 0.876 14 S HN 0.469 nan 8.310 nan 0.000 0.448 15 L N 1.276 122.563 121.223 0.106 0.000 2.017 15 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 15 L C 2.217 179.141 176.870 0.090 0.000 1.073 15 L CA 1.222 56.135 54.840 0.122 0.000 0.745 15 L CB -0.698 41.439 42.059 0.130 0.000 0.894 15 L HN 0.181 nan 8.230 nan 0.000 0.432 16 D N -0.086 120.348 120.400 0.057 0.000 2.117 16 D HA -0.169 4.469 4.640 -0.004 0.000 0.197 16 D C 2.039 178.352 176.300 0.023 0.000 0.987 16 D CA 1.051 55.067 54.000 0.027 0.000 0.829 16 D CB -0.147 40.650 40.800 -0.006 0.000 0.961 16 D HN 0.130 nan 8.370 nan 0.000 0.460 17 L N 0.465 121.707 121.223 0.031 0.000 2.027 17 L HA -0.102 4.236 4.340 -0.004 0.000 0.206 17 L C 2.167 179.081 176.870 0.074 0.000 1.074 17 L CA 1.298 56.164 54.840 0.044 0.000 0.745 17 L CB -0.536 41.572 42.059 0.082 0.000 0.898 17 L HN -0.134 nan 8.230 nan 0.000 0.433 18 V N 0.572 120.544 119.914 0.096 0.000 2.332 18 V HA -0.282 3.836 4.120 -0.004 0.000 0.248 18 V C 2.362 178.507 176.094 0.085 0.000 1.055 18 V CA 1.964 64.334 62.300 0.117 0.000 1.038 18 V CB -0.920 31.009 31.823 0.177 0.000 0.651 18 V HN 0.533 nan 8.190 nan 0.000 0.450 19 N N -0.251 118.489 118.700 0.066 0.000 2.331 19 N HA 0.019 4.757 4.740 -0.004 0.000 0.180 19 N C 1.686 177.192 175.510 -0.007 0.000 1.019 19 N CA 1.131 54.188 53.050 0.012 0.000 0.881 19 N CB -0.140 38.355 38.487 0.014 0.000 0.972 19 N HN 0.454 nan 8.380 nan 0.000 0.435 20 I N 0.443 121.045 120.570 0.053 0.000 2.193 20 I HA -0.151 4.017 4.170 -0.004 0.000 0.240 20 I C 2.078 178.317 176.117 0.203 0.000 1.084 20 I CA 1.116 62.486 61.300 0.117 0.000 1.365 20 I CB -0.095 37.937 38.000 0.052 0.000 1.064 20 I HN 0.041 nan 8.210 nan 0.000 0.410 21 A N -0.672 122.218 122.820 0.117 0.000 2.095 21 A HA 0.100 4.418 4.320 -0.004 0.000 0.212 21 A C 1.200 178.826 177.584 0.070 0.000 1.162 21 A CA 0.359 52.448 52.037 0.087 0.000 0.753 21 A CB -0.381 18.661 19.000 0.069 0.000 0.840 21 A HN 0.279 nan 8.150 nan 0.000 0.468 22 T N 3.468 118.054 114.554 0.053 0.000 2.779 22 T HA 0.406 4.754 4.350 -0.004 0.000 0.296 22 T C -2.606 172.111 174.700 0.029 0.000 0.938 22 T CA -0.800 61.269 62.100 -0.053 0.000 1.119 22 T CB 0.951 69.673 68.868 -0.244 0.000 0.891 22 T HN 0.121 nan 8.240 nan 0.000 0.526 23 P HA 0.452 nan 4.420 nan 0.000 0.269 23 P C 0.662 177.978 177.300 0.027 0.000 1.215 23 P CA 0.205 63.323 63.100 0.031 0.000 0.780 23 P CB 0.780 32.468 31.700 -0.019 0.000 0.898 24 G N 0.198 109.044 108.800 0.076 0.000 2.520 24 G HA2 0.357 4.315 3.960 -0.004 0.000 0.067 24 G HA3 0.357 4.315 3.960 -0.004 0.000 0.067 24 G C -1.151 173.793 174.900 0.074 0.000 0.977 24 G CA 0.205 45.333 45.100 0.047 0.000 1.152 24 G HN 0.749 nan 8.290 nan 0.000 0.479 25 S N -0.844 114.887 115.700 0.052 0.000 2.588 25 S HA 0.821 5.289 4.470 -0.004 0.000 0.275 25 S C -0.917 173.678 174.600 -0.009 0.000 1.130 25 S CA -0.469 57.756 58.200 0.042 0.000 0.855 25 S CB 2.739 65.933 63.200 -0.010 0.000 1.116 25 S HN 1.050 nan 8.310 nan 0.000 0.472 26 R N 0.722 121.213 120.500 -0.015 0.000 2.510 26 R HA 0.482 4.820 4.340 -0.004 0.000 0.294 26 R C -0.592 175.694 176.300 -0.023 0.000 1.056 26 R CA -0.456 55.597 56.100 -0.079 0.000 0.918 26 R CB 0.648 30.807 30.300 -0.235 0.000 1.187 26 R HN 0.933 nan 8.270 nan 0.000 0.437 27 R N 2.894 123.385 120.500 -0.016 0.000 3.525 27 R HA -0.227 4.110 4.340 -0.004 0.000 0.276 27 R C 0.576 176.880 176.300 0.005 0.000 1.116 27 R CA 0.978 57.075 56.100 -0.005 0.000 0.745 27 R CB -1.686 28.609 30.300 -0.010 0.000 1.185 27 R HN 1.170 nan 8.270 nan 0.000 0.454 28 G N -1.923 106.879 108.800 0.004 0.000 2.176 28 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.232 28 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.232 28 G C 0.113 175.016 174.900 0.005 0.000 0.986 28 G CA 0.295 45.402 45.100 0.012 0.000 0.643 28 G HN 0.361 nan 8.290 nan 0.000 0.522 29 T N 2.422 116.982 114.554 0.010 0.000 2.861 29 T HA 0.605 4.953 4.350 -0.004 0.000 0.287 29 T C -2.771 171.951 174.700 0.036 0.000 1.003 29 T CA -1.085 61.029 62.100 0.024 0.000 0.977 29 T CB 2.844 71.736 68.868 0.039 0.000 0.996 29 T HN 0.021 nan 8.240 nan 0.000 0.448 30 P HA 0.083 nan 4.420 nan 0.000 0.264 30 P C -0.868 176.484 177.300 0.087 0.000 1.183 30 P CA 0.075 63.200 63.100 0.042 0.000 0.763 30 P CB 0.182 31.891 31.700 0.016 0.000 0.807 31 H N 1.212 120.271 119.070 -0.017 0.000 2.587 31 H HA 0.297 4.851 4.556 -0.004 0.000 0.325 31 H C 0.862 176.179 175.328 -0.019 0.000 1.012 31 H CA -0.166 55.873 56.048 -0.015 0.000 1.213 31 H CB 0.825 30.579 29.762 -0.014 0.000 1.431 31 H HN 0.183 nan 8.280 nan 0.000 0.492 32 T N 3.143 117.478 114.554 -0.365 0.000 2.821 32 T HA 0.147 4.495 4.350 -0.004 0.000 0.267 32 T C 1.044 175.593 174.700 -0.251 0.000 1.046 32 T CA 1.065 63.021 62.100 -0.241 0.000 1.139 32 T CB -0.572 68.178 68.868 -0.196 0.000 0.871 32 T HN 1.042 nan 8.240 nan 0.000 0.454 33 G N 0.472 108.983 108.800 -0.482 0.000 2.645 33 G HA2 0.273 4.231 3.960 -0.004 0.000 0.239 33 G HA3 0.273 4.231 3.960 -0.004 0.000 0.239 33 G C 0.361 175.193 174.900 -0.113 0.000 1.331 33 G CA -0.537 44.448 45.100 -0.191 0.000 0.890 33 G HN 1.463 nan 8.290 nan 0.000 0.572 34 G N -2.504 106.276 108.800 -0.033 0.000 2.782 34 G HA2 0.376 4.334 3.960 -0.004 0.000 0.228 34 G HA3 0.376 4.334 3.960 -0.004 0.000 0.228 34 G C 0.878 175.778 174.900 -0.001 0.000 1.372 34 G CA 1.034 46.126 45.100 -0.013 0.000 0.862 34 G HN 3.189 nan 8.290 nan 0.000 0.547 35 C N -1.764 117.540 119.300 0.006 0.000 3.318 35 C HA 0.990 5.448 4.460 -0.004 0.000 0.322 35 C C 0.185 175.175 174.990 0.001 0.000 1.398 35 C CA 0.042 59.061 59.018 0.001 0.000 1.339 35 C CB 1.179 28.919 27.740 -0.000 0.000 1.668 35 C HN 2.497 nan 8.230 nan 0.000 0.462 36 V N 0.032 119.942 119.914 -0.007 0.000 3.113 36 V HA 0.696 4.814 4.120 -0.004 0.000 0.316 36 V C 0.894 176.989 176.094 0.002 0.000 1.125 36 V CA -0.352 61.948 62.300 0.000 0.000 1.026 36 V CB 1.330 33.150 31.823 -0.004 0.000 1.080 36 V HN 1.228 nan 8.190 nan 0.000 0.444 37 I N 0.828 121.414 120.570 0.026 0.000 2.264 37 I HA -0.139 4.029 4.170 -0.004 0.000 0.248 37 I C 2.158 178.347 176.117 0.119 0.000 1.111 37 I CA 1.846 63.188 61.300 0.070 0.000 1.382 37 I CB -0.457 37.607 38.000 0.107 0.000 1.060 37 I HN 0.960 nan 8.210 nan 0.000 0.418 38 E N 0.598 120.831 120.200 0.055 0.000 2.160 38 E HA -0.214 4.134 4.350 -0.004 0.000 0.195 38 E C 1.879 178.491 176.600 0.020 0.000 0.991 38 E CA 1.492 57.910 56.400 0.030 0.000 0.810 38 E CB -0.334 29.354 29.700 -0.021 0.000 0.742 38 E HN 0.544 nan 8.360 nan 0.000 0.466 39 D N 0.039 120.429 120.400 -0.018 0.000 2.144 39 D HA -0.119 4.518 4.640 -0.004 0.000 0.199 39 D C 1.936 178.158 176.300 -0.129 0.000 0.984 39 D CA 0.806 54.772 54.000 -0.056 0.000 0.834 39 D CB -0.076 40.691 40.800 -0.055 0.000 0.955 39 D HN 0.226 nan 8.370 nan 0.000 0.465 40 L N 0.234 121.350 121.223 -0.177 0.000 2.109 40 L HA -0.111 4.227 4.340 -0.004 0.000 0.207 40 L C 2.496 179.175 176.870 -0.318 0.000 1.086 40 L CA 0.837 55.450 54.840 -0.377 0.000 0.760 40 L CB -0.551 41.214 42.059 -0.490 0.000 0.910 40 L HN 0.146 nan 8.230 nan 0.000 0.437 41 H N 0.256 119.215 119.070 -0.184 0.000 2.352 41 H HA -0.167 4.386 4.556 -0.004 0.000 0.299 41 H C 1.729 176.980 175.328 -0.128 0.000 1.097 41 H CA 1.770 57.739 56.048 -0.132 0.000 1.311 41 H CB 0.110 29.825 29.762 -0.079 0.000 1.377 41 H HN 0.398 nan 8.280 nan 0.000 0.504 42 D N 0.677 121.073 120.400 -0.006 0.000 2.084 42 D HA -0.117 4.521 4.640 -0.004 0.000 0.196 42 D C 2.408 178.646 176.300 -0.104 0.000 0.985 42 D CA 0.352 54.327 54.000 -0.041 0.000 0.826 42 D CB -0.555 40.224 40.800 -0.035 0.000 0.978 42 D HN 0.163 nan 8.370 nan 0.000 0.456 43 L N 0.517 121.635 121.223 -0.175 0.000 2.043 43 L HA -0.137 4.201 4.340 -0.004 0.000 0.212 43 L C 1.713 178.394 176.870 -0.315 0.000 1.075 43 L CA 1.626 56.319 54.840 -0.246 0.000 0.752 43 L CB -0.233 41.620 42.059 -0.343 0.000 0.891 43 L HN 0.016 nan 8.230 nan 0.000 0.432 44 L N -0.330 120.668 121.223 -0.375 0.000 2.741 44 L HA 0.090 4.428 4.340 -0.004 0.000 0.237 44 L C 1.964 178.743 176.870 -0.151 0.000 1.178 44 L CA 0.003 54.601 54.840 -0.404 0.000 0.973 44 L CB -0.455 41.266 42.059 -0.562 0.000 1.255 44 L HN 0.314 nan 8.230 nan 0.000 0.498 45 K N -0.966 119.379 120.400 -0.091 0.000 2.211 45 K HA -0.185 4.133 4.320 -0.004 0.000 0.204 45 K C 0.618 177.240 176.600 0.035 0.000 1.047 45 K CA 1.477 57.756 56.287 -0.013 0.000 0.935 45 K CB -0.086 32.412 32.500 -0.003 0.000 0.728 45 K HN 0.169 nan 8.250 nan 0.000 0.452 46 D N 1.194 121.628 120.400 0.056 0.000 2.371 46 D HA -0.065 4.573 4.640 -0.004 0.000 0.221 46 D C -0.324 176.076 176.300 0.167 0.000 0.986 46 D CA 0.920 54.988 54.000 0.113 0.000 0.899 46 D CB -0.031 40.849 40.800 0.134 0.000 0.902 46 D HN 0.293 nan 8.370 nan 0.000 0.530 47 D N -0.503 120.006 120.400 0.181 0.000 2.462 47 D HA 0.172 4.810 4.640 -0.004 0.000 0.249 47 D C -1.921 174.464 176.300 0.142 0.000 1.117 47 D CA -2.276 51.857 54.000 0.222 0.000 0.900 47 D CB 1.695 42.726 40.800 0.386 0.000 1.039 47 D HN -0.214 nan 8.370 nan 0.000 0.516 48 P HA -0.093 nan 4.420 nan 0.000 0.218 48 P C 1.055 178.397 177.300 0.070 0.000 1.148 48 P CA 0.964 64.108 63.100 0.074 0.000 0.822 48 P CB 0.307 32.044 31.700 0.062 0.000 0.784 49 A N -0.691 122.178 122.820 0.082 0.000 1.898 49 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 49 A C 2.385 180.012 177.584 0.072 0.000 1.181 49 A CA 2.061 54.139 52.037 0.068 0.000 0.620 49 A CB -1.472 17.563 19.000 0.059 0.000 0.819 49 A HN 0.115 nan 8.150 nan 0.000 0.442 50 S N -0.366 115.403 115.700 0.115 0.000 2.359 50 S HA -0.150 4.318 4.470 -0.004 0.000 0.224 50 S C 1.910 176.505 174.600 -0.009 0.000 1.035 50 S CA 1.541 59.811 58.200 0.116 0.000 1.018 50 S CB -0.532 62.845 63.200 0.295 0.000 0.876 50 S HN 0.344 nan 8.310 nan 0.000 0.448 51 V N 2.024 121.917 119.914 -0.034 0.000 2.407 51 V HA -0.202 3.915 4.120 -0.004 0.000 0.248 51 V C 2.556 178.630 176.094 -0.033 0.000 1.055 51 V CA 1.646 63.872 62.300 -0.125 0.000 1.049 51 V CB -1.175 30.631 31.823 -0.028 0.000 0.662 51 V HN 0.553 nan 8.190 nan 0.000 0.455 52 A N -1.294 121.544 122.820 0.031 0.000 2.070 52 A HA -0.173 4.145 4.320 -0.004 0.000 0.220 52 A C 2.047 179.668 177.584 0.061 0.000 1.159 52 A CA 1.260 53.332 52.037 0.057 0.000 0.656 52 A CB -0.210 18.820 19.000 0.052 0.000 0.800 52 A HN 0.546 nan 8.150 nan 0.000 0.453 53 Q N -1.003 118.826 119.800 0.049 0.000 2.217 53 Q HA 0.329 4.667 4.340 -0.004 0.000 0.217 53 Q C -0.155 175.930 176.000 0.141 0.000 0.844 53 Q CA -0.085 55.769 55.803 0.085 0.000 0.957 53 Q CB 0.344 29.127 28.738 0.075 0.000 1.127 53 Q HN 0.578 nan 8.270 nan 0.000 0.503 54 L N 0.735 121.994 121.223 0.061 0.000 2.456 54 L HA 0.301 4.639 4.340 -0.004 0.000 0.272 54 L C 0.645 177.660 176.870 0.241 0.000 1.189 54 L CA 0.004 54.925 54.840 0.135 0.000 0.846 54 L CB 0.745 42.679 42.059 -0.207 0.000 1.111 54 L HN 0.043 nan 8.230 nan 0.000 0.475 55 G N 0.976 109.979 108.800 0.339 0.000 2.725 55 G HA2 0.234 4.192 3.960 -0.004 0.000 0.288 55 G HA3 0.234 4.192 3.960 -0.004 0.000 0.288 55 G C -0.270 174.645 174.900 0.025 0.000 1.399 55 G CA -0.389 44.762 45.100 0.085 0.000 0.859 55 G HN 0.519 nan 8.290 nan 0.000 0.479 56 D N 0.168 120.568 120.400 -0.001 0.000 2.263 56 D HA -0.088 4.550 4.640 -0.004 0.000 0.208 56 D C 2.089 178.367 176.300 -0.037 0.000 0.971 56 D CA 1.318 55.319 54.000 0.003 0.000 0.867 56 D CB 0.131 40.933 40.800 0.003 0.000 0.929 56 D HN 0.598 nan 8.370 nan 0.000 0.492 57 D N -0.393 119.923 120.400 -0.139 0.000 2.309 57 D HA -0.181 4.457 4.640 -0.004 0.000 0.212 57 D C 1.171 177.381 176.300 -0.149 0.000 0.968 57 D CA 0.854 54.751 54.000 -0.172 0.000 0.882 57 D CB -0.734 39.925 40.800 -0.235 0.000 0.918 57 D HN 0.410 nan 8.370 nan 0.000 0.503 58 H N -0.353 118.778 119.070 0.102 0.000 2.535 58 H HA 0.107 4.660 4.556 -0.005 0.000 0.273 58 H C 2.196 177.669 175.328 0.243 0.000 0.983 58 H CA 0.135 56.294 56.048 0.184 0.000 1.238 58 H CB 0.562 30.476 29.762 0.253 0.000 1.412 58 H HN -0.035 nan 8.280 nan 0.000 0.562 59 V N 0.945 120.994 119.914 0.224 0.000 2.287 59 V HA -0.282 3.835 4.120 -0.004 0.000 0.248 59 V C 2.361 178.556 176.094 0.167 0.000 1.053 59 V CA 2.214 64.621 62.300 0.178 0.000 1.027 59 V CB -0.320 31.555 31.823 0.086 0.000 0.646 59 V HN 0.526 nan 8.190 nan 0.000 0.447 60 E N 0.175 120.441 120.200 0.109 0.000 2.118 60 E HA -0.192 4.156 4.350 -0.004 0.000 0.195 60 E C 2.253 178.897 176.600 0.073 0.000 0.992 60 E CA 1.421 57.865 56.400 0.074 0.000 0.804 60 E CB -0.446 29.279 29.700 0.043 0.000 0.741 60 E HN 0.588 nan 8.360 nan 0.000 0.458 61 G N -0.126 108.721 108.800 0.080 0.000 2.402 61 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.216 61 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.216 61 G C 1.227 176.075 174.900 -0.086 0.000 1.162 61 G CA 0.555 45.647 45.100 -0.013 0.000 0.777 61 G HN 0.244 nan 8.290 nan 0.000 0.539 62 F N 0.440 120.409 119.950 0.031 0.000 2.234 62 F HA -0.001 4.524 4.527 -0.002 0.000 0.299 62 F C 2.808 178.612 175.800 0.008 0.000 1.087 62 F CA 0.539 58.542 58.000 0.005 0.000 1.340 62 F CB -0.264 38.722 39.000 -0.022 0.000 1.031 62 F HN -0.036 nan 8.300 nan 0.000 0.500 63 V N -0.155 119.861 119.914 0.169 0.000 2.343 63 V HA -0.288 3.830 4.120 -0.004 0.000 0.247 63 V C 2.371 178.503 176.094 0.063 0.000 1.051 63 V CA 2.170 64.528 62.300 0.097 0.000 1.036 63 V CB -0.502 31.363 31.823 0.070 0.000 0.654 63 V HN 0.232 nan 8.190 nan 0.000 0.451 64 E N 0.314 120.538 120.200 0.041 0.000 2.072 64 E HA -0.216 4.132 4.350 -0.004 0.000 0.191 64 E C 1.936 178.545 176.600 0.016 0.000 0.985 64 E CA 1.303 57.716 56.400 0.022 0.000 0.801 64 E CB -0.479 29.227 29.700 0.010 0.000 0.750 64 E HN 0.398 nan 8.360 nan 0.000 0.452 65 L N 0.452 121.667 121.223 -0.013 0.000 2.012 65 L HA -0.073 4.265 4.340 -0.004 0.000 0.210 65 L C 2.223 179.119 176.870 0.043 0.000 1.073 65 L CA 2.369 57.197 54.840 -0.020 0.000 0.748 65 L CB -1.172 40.821 42.059 -0.110 0.000 0.891 65 L HN 0.189 nan 8.230 nan 0.000 0.431 66 A N -0.405 122.461 122.820 0.078 0.000 1.908 66 A HA -0.248 4.070 4.320 -0.004 0.000 0.218 66 A C 2.414 180.059 177.584 0.101 0.000 1.181 66 A CA 1.962 54.058 52.037 0.098 0.000 0.627 66 A CB -0.571 18.488 19.000 0.099 0.000 0.818 66 A HN 0.541 nan 8.150 nan 0.000 0.445 67 R N -0.708 119.837 120.500 0.077 0.000 2.073 67 R HA -0.060 4.278 4.340 -0.004 0.000 0.234 67 R C 2.111 178.469 176.300 0.096 0.000 1.134 67 R CA 1.536 57.685 56.100 0.082 0.000 0.952 67 R CB -0.565 29.766 30.300 0.051 0.000 0.850 67 R HN 0.520 nan 8.270 nan 0.000 0.433 68 L N 0.596 121.857 121.223 0.064 0.000 2.046 68 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 68 L C 2.393 179.290 176.870 0.044 0.000 1.077 68 L CA 1.213 56.082 54.840 0.048 0.000 0.747 68 L CB -0.412 41.669 42.059 0.036 0.000 0.896 68 L HN 0.176 nan 8.230 nan 0.000 0.432 69 L N -1.319 119.938 121.223 0.057 0.000 2.093 69 L HA -0.217 4.120 4.340 -0.004 0.000 0.208 69 L C 2.728 179.626 176.870 0.045 0.000 1.085 69 L CA 0.948 55.813 54.840 0.042 0.000 0.755 69 L CB -0.855 41.242 42.059 0.063 0.000 0.904 69 L HN 0.390 nan 8.230 nan 0.000 0.435 70 H N 0.269 119.347 119.070 0.014 0.000 2.353 70 H HA -0.156 4.396 4.556 -0.006 0.000 0.300 70 H C 2.011 177.337 175.328 -0.004 0.000 1.090 70 H CA 2.018 58.075 56.048 0.014 0.000 1.327 70 H CB 0.256 30.035 29.762 0.027 0.000 1.383 70 H HN 0.233 nan 8.280 nan 0.000 0.508 71 T N 0.851 115.401 114.554 -0.007 0.000 2.720 71 T HA -0.129 4.219 4.350 -0.004 0.000 0.268 71 T C 2.220 176.845 174.700 -0.125 0.000 1.037 71 T CA 1.380 63.444 62.100 -0.060 0.000 1.144 71 T CB -0.538 68.337 68.868 0.011 0.000 0.864 71 T HN 0.505 nan 8.240 nan 0.000 0.444 72 A N 1.000 123.754 122.820 -0.109 0.000 1.873 72 A HA 0.006 4.324 4.320 -0.004 0.000 0.215 72 A C 2.296 179.738 177.584 -0.236 0.000 1.186 72 A CA 1.204 53.153 52.037 -0.146 0.000 0.616 72 A CB -0.744 18.183 19.000 -0.121 0.000 0.823 72 A HN 0.514 nan 8.150 nan 0.000 0.442 73 I N -0.262 120.158 120.570 -0.251 0.000 2.252 73 I HA -0.223 3.945 4.170 -0.004 0.000 0.245 73 I C 1.925 177.883 176.117 -0.264 0.000 1.102 73 I CA 1.412 62.535 61.300 -0.295 0.000 1.385 73 I CB -0.433 37.486 38.000 -0.134 0.000 1.064 73 I HN 0.219 nan 8.210 nan 0.000 0.414 74 D N 1.076 121.279 120.400 -0.330 0.000 2.104 74 D HA -0.175 4.463 4.640 -0.004 0.000 0.194 74 D C 2.273 178.472 176.300 -0.169 0.000 0.994 74 D CA 1.637 55.477 54.000 -0.266 0.000 0.830 74 D CB -0.219 40.384 40.800 -0.329 0.000 0.959 74 D HN 0.333 nan 8.370 nan 0.000 0.452 75 A N 0.526 123.247 122.820 -0.165 0.000 1.883 75 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 75 A C 2.399 179.907 177.584 -0.127 0.000 1.186 75 A CA 1.145 53.109 52.037 -0.121 0.000 0.624 75 A CB -0.875 18.060 19.000 -0.107 0.000 0.822 75 A HN 0.252 nan 8.150 nan 0.000 0.444 76 L N 0.416 121.523 121.223 -0.193 0.000 2.042 76 L HA -0.207 4.131 4.340 -0.004 0.000 0.210 76 L C 2.998 179.819 176.870 -0.081 0.000 1.076 76 L CA 1.688 56.413 54.840 -0.192 0.000 0.749 76 L CB -0.617 41.165 42.059 -0.462 0.000 0.893 76 L HN 0.641 nan 8.230 nan 0.000 0.432 77 S N -0.605 115.049 115.700 -0.076 0.000 2.442 77 S HA -0.132 4.336 4.470 -0.004 0.000 0.236 77 S C 1.528 176.105 174.600 -0.039 0.000 1.007 77 S CA 1.134 59.311 58.200 -0.039 0.000 0.965 77 S CB -0.343 62.823 63.200 -0.057 0.000 0.773 77 S HN 0.444 nan 8.310 nan 0.000 0.504 78 N N 1.038 119.709 118.700 -0.048 0.000 2.280 78 N HA 0.211 4.949 4.740 -0.004 0.000 0.192 78 N C 1.216 176.708 175.510 -0.029 0.000 1.109 78 N CA 0.712 53.742 53.050 -0.035 0.000 0.855 78 N CB 0.414 38.878 38.487 -0.037 0.000 0.974 78 N HN 0.665 nan 8.380 nan 0.000 0.482 79 G N 0.958 109.740 108.800 -0.030 0.000 2.155 79 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.257 79 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.257 79 G C 0.132 175.015 174.900 -0.028 0.000 0.983 79 G CA -0.108 44.978 45.100 -0.022 0.000 0.676 79 G HN 0.283 nan 8.290 nan 0.000 0.528 80 Q N 0.531 120.306 119.800 -0.041 0.000 3.181 80 Q HA 0.391 4.729 4.340 -0.004 0.000 0.293 80 Q C 1.857 177.827 176.000 -0.050 0.000 1.406 80 Q CA 0.050 55.829 55.803 -0.040 0.000 1.026 80 Q CB 0.652 29.366 28.738 -0.041 0.000 1.630 80 Q HN 0.396 nan 8.270 nan 0.000 0.553 81 V N 0.219 120.108 119.914 -0.043 0.000 2.427 81 V HA -0.263 3.854 4.120 -0.004 0.000 0.248 81 V C 2.214 178.280 176.094 -0.045 0.000 1.051 81 V CA 2.006 64.277 62.300 -0.049 0.000 1.048 81 V CB -0.653 31.151 31.823 -0.031 0.000 0.666 81 V HN 0.584 nan 8.190 nan 0.000 0.456 82 A N 0.005 122.805 122.820 -0.033 0.000 1.940 82 A HA -0.237 4.081 4.320 -0.004 0.000 0.219 82 A C 2.407 179.972 177.584 -0.031 0.000 1.176 82 A CA 2.560 54.579 52.037 -0.030 0.000 0.631 82 A CB -0.963 18.024 19.000 -0.022 0.000 0.814 82 A HN 0.499 nan 8.150 nan 0.000 0.446 83 T N 0.183 114.719 114.554 -0.031 0.000 2.708 83 T HA -0.017 4.330 4.350 -0.004 0.000 0.266 83 T C 2.253 176.933 174.700 -0.033 0.000 1.037 83 T CA 1.649 63.734 62.100 -0.025 0.000 1.146 83 T CB -0.459 68.391 68.868 -0.029 0.000 0.865 83 T HN 0.607 nan 8.240 nan 0.000 0.435 84 A N 1.432 124.216 122.820 -0.059 0.000 1.902 84 A HA 0.153 4.471 4.320 -0.004 0.000 0.217 84 A C 2.643 180.190 177.584 -0.062 0.000 1.181 84 A CA 1.869 53.859 52.037 -0.079 0.000 0.623 84 A CB -1.130 17.791 19.000 -0.132 0.000 0.818 84 A HN 0.503 nan 8.150 nan 0.000 0.443 85 A N -0.990 121.795 122.820 -0.058 0.000 1.902 85 A HA -0.096 4.222 4.320 -0.004 0.000 0.217 85 A C 2.308 179.859 177.584 -0.055 0.000 1.181 85 A CA 2.333 54.337 52.037 -0.055 0.000 0.623 85 A CB -1.329 17.641 19.000 -0.051 0.000 0.818 85 A HN 0.431 nan 8.150 nan 0.000 0.443 86 T N 0.291 114.818 114.554 -0.045 0.000 2.720 86 T HA -0.054 4.294 4.350 -0.004 0.000 0.268 86 T C 2.205 176.907 174.700 0.004 0.000 1.037 86 T CA 1.723 63.789 62.100 -0.057 0.000 1.144 86 T CB -0.437 68.426 68.868 -0.007 0.000 0.864 86 T HN 0.603 nan 8.240 nan 0.000 0.444 87 A N 1.008 123.864 122.820 0.059 0.000 1.898 87 A HA 0.083 4.400 4.320 -0.004 0.000 0.216 87 A C 2.301 179.933 177.584 0.080 0.000 1.181 87 A CA 1.057 53.161 52.037 0.112 0.000 0.620 87 A CB -0.761 18.271 19.000 0.054 0.000 0.819 87 A HN 0.465 nan 8.150 nan 0.000 0.442 88 L N -0.226 121.006 121.223 0.016 0.000 2.093 88 L HA -0.180 4.158 4.340 -0.004 0.000 0.208 88 L C 2.244 179.119 176.870 0.009 0.000 1.085 88 L CA 1.057 55.902 54.840 0.007 0.000 0.755 88 L CB -0.637 41.404 42.059 -0.030 0.000 0.904 88 L HN 0.333 nan 8.230 nan 0.000 0.435 89 N N -0.901 117.779 118.700 -0.034 0.000 2.166 89 N HA -0.187 4.551 4.740 -0.004 0.000 0.186 89 N C 1.845 177.325 175.510 -0.050 0.000 1.019 89 N CA 1.109 54.117 53.050 -0.069 0.000 0.856 89 N CB -0.384 38.019 38.487 -0.139 0.000 0.993 89 N HN 0.361 nan 8.380 nan 0.000 0.426 90 H N 0.850 119.916 119.070 -0.006 0.000 2.319 90 H HA 0.009 4.567 4.556 0.004 0.000 0.299 90 H C 2.215 177.543 175.328 -0.000 0.000 1.092 90 H CA 0.884 56.927 56.048 -0.009 0.000 1.302 90 H CB -0.343 29.414 29.762 -0.008 0.000 1.373 90 H HN 0.180 nan 8.280 nan 0.000 0.497 91 L N 0.150 121.473 121.223 0.166 0.000 2.083 91 L HA -0.178 4.160 4.340 -0.004 0.000 0.209 91 L C 2.659 179.623 176.870 0.156 0.000 1.083 91 L CA 0.741 55.688 54.840 0.179 0.000 0.752 91 L CB -0.436 41.719 42.059 0.161 0.000 0.899 91 L HN 0.149 nan 8.230 nan 0.000 0.433 92 L N -0.860 120.416 121.223 0.089 0.000 2.141 92 L HA -0.150 4.188 4.340 -0.004 0.000 0.209 92 L C 2.832 179.730 176.870 0.046 0.000 1.094 92 L CA 1.063 55.942 54.840 0.066 0.000 0.763 92 L CB -0.411 41.667 42.059 0.032 0.000 0.908 92 L HN 0.176 nan 8.230 nan 0.000 0.437 93 R N 0.074 120.591 120.500 0.027 0.000 2.062 93 R HA -0.159 4.178 4.340 -0.004 0.000 0.229 93 R C 2.323 178.604 176.300 -0.031 0.000 1.128 93 R CA 1.222 57.325 56.100 0.006 0.000 0.960 93 R CB -0.192 30.116 30.300 0.012 0.000 0.855 93 R HN 0.232 nan 8.270 nan 0.000 0.432 94 K N -0.025 120.328 120.400 -0.079 0.000 2.097 94 K HA -0.089 4.229 4.320 -0.004 0.000 0.205 94 K C 0.270 176.618 176.600 -0.421 0.000 1.050 94 K CA 1.093 57.212 56.287 -0.279 0.000 0.938 94 K CB 0.170 32.427 32.500 -0.405 0.000 0.718 94 K HN 0.170 nan 8.250 nan 0.000 0.442 95 H N -0.319 118.759 119.070 0.014 0.000 2.616 95 H HA 0.284 4.837 4.556 -0.006 0.000 0.353 95 H C -2.449 172.887 175.328 0.013 0.000 1.170 95 H CA -2.744 53.307 56.048 0.006 0.000 1.212 95 H CB 1.337 31.096 29.762 -0.005 0.000 1.653 95 H HN -0.057 nan 8.280 nan 0.000 0.537 96 P HA 0.154 nan 4.420 nan 0.000 0.274 96 P C -0.268 177.096 177.300 0.106 0.000 1.291 96 P CA 0.021 63.178 63.100 0.095 0.000 0.815 96 P CB 0.361 32.110 31.700 0.082 0.000 0.897 97 A N 2.571 125.443 122.820 0.087 0.000 2.538 97 A HA 0.186 4.503 4.320 -0.004 0.000 0.269 97 A C 0.674 178.301 177.584 0.071 0.000 1.231 97 A CA 0.046 52.139 52.037 0.094 0.000 0.948 97 A CB -0.315 18.736 19.000 0.084 0.000 1.110 97 A HN 0.348 nan 8.150 nan 0.000 0.529 98 T N 4.096 118.677 114.554 0.045 0.000 2.867 98 T HA 0.328 4.675 4.350 -0.004 0.000 0.297 98 T C -2.525 172.168 174.700 -0.013 0.000 0.989 98 T CA -0.261 61.850 62.100 0.017 0.000 1.159 98 T CB 0.632 69.504 68.868 0.007 0.000 0.928 98 T HN 0.209 nan 8.240 nan 0.000 0.538 99 P HA 0.357 nan 4.420 nan 0.000 0.274 99 P C -0.474 176.767 177.300 -0.100 0.000 1.237 99 P CA -0.427 62.608 63.100 -0.109 0.000 0.793 99 P CB 0.683 32.306 31.700 -0.129 0.000 0.977 100 E N 1.033 121.159 120.200 -0.122 0.000 2.321 100 E HA 0.337 4.684 4.350 -0.004 0.000 0.281 100 E C -1.263 175.349 176.600 0.019 0.000 0.910 100 E CA -0.590 55.774 56.400 -0.061 0.000 0.770 100 E CB 1.069 30.714 29.700 -0.092 0.000 1.225 100 E HN 0.258 nan 8.360 nan 0.000 0.417 101 L N 2.784 124.046 121.223 0.064 0.000 2.380 101 L HA 0.698 5.035 4.340 -0.004 0.000 0.273 101 L C -0.020 177.022 176.870 0.287 0.000 1.138 101 L CA -0.045 54.906 54.840 0.185 0.000 0.832 101 L CB 1.187 43.332 42.059 0.142 0.000 1.124 101 L HN 0.652 nan 8.230 nan 0.000 0.454 102 A N 3.143 126.177 122.820 0.358 0.000 2.594 102 A HA 0.529 4.846 4.320 -0.004 0.000 0.295 102 A C -1.277 176.260 177.584 -0.078 0.000 1.071 102 A CA -0.708 51.428 52.037 0.165 0.000 0.685 102 A CB 1.460 20.471 19.000 0.020 0.000 1.285 102 A HN 0.630 nan 8.150 nan 0.000 0.405 103 Q N 1.101 120.579 119.800 -0.537 0.000 2.267 103 Q HA 0.301 4.639 4.340 -0.004 0.000 0.255 103 Q C -0.911 174.885 176.000 -0.339 0.000 0.923 103 Q CA -0.619 54.740 55.803 -0.740 0.000 0.925 103 Q CB 1.047 29.166 28.738 -1.031 0.000 1.195 103 Q HN 0.666 nan 8.270 nan 0.000 0.417 104 D N 2.998 123.237 120.400 -0.268 0.000 2.357 104 D HA 0.022 4.660 4.640 -0.004 0.000 0.242 104 D C -1.563 174.642 176.300 -0.158 0.000 1.153 104 D CA -1.785 52.125 54.000 -0.150 0.000 0.918 104 D CB 0.521 41.249 40.800 -0.120 0.000 1.181 104 D HN 0.256 nan 8.370 nan 0.000 0.435 105 P HA -0.130 nan 4.420 nan 0.000 0.219 105 P C 0.562 177.811 177.300 -0.085 0.000 1.146 105 P CA 1.069 64.118 63.100 -0.085 0.000 0.808 105 P CB 0.130 31.802 31.700 -0.047 0.000 0.779 106 D N -1.907 118.444 120.400 -0.082 0.000 2.349 106 D HA 0.053 4.691 4.640 -0.004 0.000 0.224 106 D C 1.445 177.687 176.300 -0.096 0.000 1.029 106 D CA 0.763 54.721 54.000 -0.070 0.000 0.879 106 D CB -0.860 39.912 40.800 -0.047 0.000 0.906 106 D HN 0.231 nan 8.370 nan 0.000 0.528 107 G N -0.789 107.915 108.800 -0.160 0.000 2.194 107 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.236 107 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.236 107 G C 0.361 175.094 174.900 -0.278 0.000 0.987 107 G CA 0.155 45.127 45.100 -0.214 0.000 0.635 107 G HN 0.438 nan 8.290 nan 0.000 0.520 108 T N 1.345 115.774 114.554 -0.208 0.000 2.799 108 T HA 0.376 4.724 4.350 -0.004 0.000 0.296 108 T C 0.159 174.719 174.700 -0.233 0.000 0.947 108 T CA 0.063 62.074 62.100 -0.149 0.000 1.141 108 T CB 0.475 69.281 68.868 -0.104 0.000 0.891 108 T HN 0.282 nan 8.240 nan 0.000 0.533 109 W N 3.743 124.993 121.300 -0.083 0.000 2.238 109 W HA 0.388 5.045 4.660 -0.004 0.000 0.321 109 W C 0.810 177.226 176.519 -0.171 0.000 1.293 109 W CA -0.699 56.590 57.345 -0.093 0.000 1.204 109 W CB 0.582 30.004 29.460 -0.065 0.000 1.167 109 W HN 0.231 nan 8.180 nan 0.000 0.553 110 R N 2.976 123.490 120.500 0.023 0.000 2.686 110 R HA 0.449 4.786 4.340 -0.004 0.000 0.283 110 R C -1.526 174.686 176.300 -0.147 0.000 0.978 110 R CA -1.559 54.370 56.100 -0.285 0.000 0.897 110 R CB 1.726 31.544 30.300 -0.803 0.000 1.192 110 R HN 0.396 nan 8.270 nan 0.000 0.457 111 L N 3.817 124.961 121.223 -0.133 0.000 2.261 111 L HA 0.279 4.617 4.340 -0.004 0.000 0.289 111 L C -0.277 176.437 176.870 -0.260 0.000 1.059 111 L CA -0.004 54.755 54.840 -0.135 0.000 0.816 111 L CB 0.106 42.095 42.059 -0.117 0.000 1.191 111 L HN 0.396 nan 8.230 nan 0.000 0.431 112 H N 4.270 123.232 119.070 -0.180 0.000 2.502 112 H HA 0.191 4.744 4.556 -0.004 0.000 0.327 112 H C -0.458 174.581 175.328 -0.483 0.000 1.099 112 H CA -0.200 55.697 56.048 -0.252 0.000 1.323 112 H CB 0.945 30.435 29.762 -0.453 0.000 1.450 112 H HN 0.638 nan 8.280 nan 0.000 0.502 113 H N 2.197 121.277 119.070 0.016 0.000 2.713 113 H HA 0.127 4.681 4.556 -0.004 0.000 0.294 113 H C -0.319 175.062 175.328 0.087 0.000 1.366 113 H CA -0.149 55.916 56.048 0.028 0.000 1.139 113 H CB -0.530 29.247 29.762 0.024 0.000 1.487 113 H HN 0.676 nan 8.280 nan 0.000 0.504 114 H N -3.493 115.595 119.070 0.031 0.000 2.984 114 H HA 0.285 4.839 4.556 -0.003 0.000 0.298 114 H C -3.454 171.865 175.328 -0.015 0.000 1.378 114 H CA -2.353 53.692 56.048 -0.005 0.000 1.241 114 H CB 0.606 30.331 29.762 -0.062 0.000 1.894 114 H HN -0.137 nan 8.280 nan 0.000 0.511 115 P HA 0.077 nan 4.420 nan 0.000 0.275 115 P C 0.701 178.022 177.300 0.034 0.000 1.228 115 P CA -0.525 62.554 63.100 -0.035 0.000 0.786 115 P CB 1.442 33.150 31.700 0.014 0.000 0.927 116 L N 0.843 122.030 121.223 -0.060 0.000 2.549 116 L HA -0.092 4.246 4.340 -0.004 0.000 0.229 116 L C 1.629 178.507 176.870 0.013 0.000 1.158 116 L CA 1.158 55.974 54.840 -0.039 0.000 0.842 116 L CB -0.608 41.386 42.059 -0.109 0.000 0.952 116 L HN 0.431 nan 8.230 nan 0.000 0.452 117 D N 0.354 120.769 120.400 0.025 0.000 2.349 117 D HA 0.065 4.703 4.640 -0.004 0.000 0.214 117 D C 0.958 177.276 176.300 0.030 0.000 1.063 117 D CA 0.059 54.072 54.000 0.022 0.000 0.847 117 D CB 0.343 41.151 40.800 0.015 0.000 0.933 117 D HN 0.153 nan 8.370 nan 0.000 0.513 118 A N 0.578 123.426 122.820 0.047 0.000 2.492 118 A HA 0.129 4.446 4.320 -0.004 0.000 0.236 118 A C 0.408 177.987 177.584 -0.010 0.000 1.078 118 A CA 0.056 52.105 52.037 0.021 0.000 0.773 118 A CB 0.281 19.285 19.000 0.006 0.000 1.023 118 A HN 0.221 nan 8.150 nan 0.000 0.504 119 E N 0.084 120.283 120.200 -0.001 0.000 2.319 119 E HA 0.233 4.581 4.350 -0.004 0.000 0.268 119 E C 0.809 177.391 176.600 -0.030 0.000 1.050 119 E CA -0.685 55.720 56.400 0.009 0.000 0.878 119 E CB 0.873 30.600 29.700 0.045 0.000 1.066 119 E HN 0.579 nan 8.360 nan 0.000 0.406 120 L N 2.932 124.145 121.223 -0.016 0.000 1.971 120 L HA -0.236 4.101 4.340 -0.004 0.000 0.215 120 L C 1.894 178.763 176.870 -0.002 0.000 1.072 120 L CA 1.867 56.694 54.840 -0.022 0.000 0.758 120 L CB -0.383 41.550 42.059 -0.211 0.000 0.889 120 L HN 0.505 nan 8.230 nan 0.000 0.433 121 V N -0.601 119.262 119.914 -0.085 0.000 2.358 121 V HA -0.084 4.033 4.120 -0.004 0.000 0.246 121 V C -1.123 174.796 176.094 -0.292 0.000 1.047 121 V CA 0.873 63.014 62.300 -0.266 0.000 1.035 121 V CB -1.605 30.059 31.823 -0.264 0.000 0.658 121 V HN 0.331 nan 8.190 nan 0.000 0.452 125 T N 0.751 115.231 114.554 -0.124 0.000 2.708 125 T HA -0.172 4.176 4.350 -0.004 0.000 0.266 125 T C 1.845 176.497 174.700 -0.079 0.000 1.037 125 T CA 2.167 64.159 62.100 -0.180 0.000 1.146 125 T CB -0.648 67.914 68.868 -0.511 0.000 0.865 125 T HN 0.189 nan 8.240 nan 0.000 0.435 126 A N 0.973 123.746 122.820 -0.079 0.000 1.902 126 A HA -0.000 4.318 4.320 -0.004 0.000 0.217 126 A C 2.302 179.890 177.584 0.006 0.000 1.181 126 A CA 1.162 53.203 52.037 0.007 0.000 0.623 126 A CB -0.771 18.256 19.000 0.046 0.000 0.818 126 A HN 0.515 nan 8.150 nan 0.000 0.443 127 I N -0.666 119.879 120.570 -0.042 0.000 2.179 127 I HA -0.330 3.838 4.170 -0.004 0.000 0.242 127 I C 2.524 178.650 176.117 0.014 0.000 1.088 127 I CA 1.257 62.539 61.300 -0.031 0.000 1.357 127 I CB -0.453 37.436 38.000 -0.186 0.000 1.051 127 I HN 0.383 nan 8.210 nan 0.000 0.409 128 C N 0.585 119.931 119.300 0.077 0.000 2.446 128 C HA -0.098 4.360 4.460 -0.004 0.000 0.277 128 C C 3.191 178.194 174.990 0.021 0.000 1.275 128 C CA 0.846 59.913 59.018 0.081 0.000 1.727 128 C CB -1.213 26.601 27.740 0.122 0.000 2.010 128 C HN 0.599 nan 8.230 nan 0.000 0.486 129 A N 0.319 123.146 122.820 0.012 0.000 1.877 129 A HA -0.214 4.104 4.320 -0.004 0.000 0.216 129 A C 2.266 179.830 177.584 -0.033 0.000 1.186 129 A CA 1.878 53.913 52.037 -0.003 0.000 0.620 129 A CB -0.647 18.366 19.000 0.020 0.000 0.822 129 A HN 0.609 nan 8.150 nan 0.000 0.443 130 E N 0.205 120.377 120.200 -0.046 0.000 2.110 130 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 130 E C 2.110 178.616 176.600 -0.157 0.000 0.988 130 E CA 1.426 57.763 56.400 -0.105 0.000 0.804 130 E CB -0.588 29.030 29.700 -0.136 0.000 0.745 130 E HN 0.472 nan 8.360 nan 0.000 0.458 131 G N 1.397 110.114 108.800 -0.137 0.000 2.418 131 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.217 131 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.217 131 G C 1.836 176.682 174.900 -0.092 0.000 1.158 131 G CA 0.771 45.787 45.100 -0.141 0.000 0.771 131 G HN 0.251 nan 8.290 nan 0.000 0.545 132 L N 0.625 121.821 121.223 -0.045 0.000 2.056 132 L HA -0.019 4.319 4.340 -0.004 0.000 0.207 132 L C 3.431 180.269 176.870 -0.053 0.000 1.078 132 L CA 0.951 55.780 54.840 -0.018 0.000 0.749 132 L CB -0.496 41.524 42.059 -0.065 0.000 0.901 132 L HN 0.299 nan 8.230 nan 0.000 0.433 133 A N 0.104 122.877 122.820 -0.079 0.000 1.908 133 A HA -0.266 4.051 4.320 -0.004 0.000 0.218 133 A C 2.458 179.973 177.584 -0.115 0.000 1.181 133 A CA 1.877 53.863 52.037 -0.085 0.000 0.627 133 A CB -0.639 18.316 19.000 -0.075 0.000 0.818 133 A HN 0.336 nan 8.150 nan 0.000 0.445 134 R N -0.564 119.830 120.500 -0.176 0.000 2.081 134 R HA -0.148 4.190 4.340 -0.004 0.000 0.235 134 R C 1.768 177.842 176.300 -0.376 0.000 1.131 134 R CA 1.580 57.482 56.100 -0.331 0.000 0.960 134 R CB -0.169 29.910 30.300 -0.369 0.000 0.856 134 R HN 0.475 nan 8.270 nan 0.000 0.436 135 E N 0.507 120.621 120.200 -0.144 0.000 2.150 135 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 135 E C 2.015 178.703 176.600 0.146 0.000 0.985 135 E CA 0.871 57.298 56.400 0.045 0.000 0.814 135 E CB -0.122 29.701 29.700 0.205 0.000 0.752 135 E HN 0.476 nan 8.360 nan 0.000 0.466 136 I N 0.664 121.281 120.570 0.078 0.000 2.179 136 I HA -0.171 3.997 4.170 -0.004 0.000 0.242 136 I C 2.468 178.615 176.117 0.051 0.000 1.088 136 I CA 1.349 62.687 61.300 0.063 0.000 1.357 136 I CB -0.573 37.424 38.000 -0.005 0.000 1.051 136 I HN 0.107 nan 8.210 nan 0.000 0.409 137 G N -0.414 108.383 108.800 -0.004 0.000 2.432 137 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.219 137 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.219 137 G C 1.296 176.294 174.900 0.163 0.000 1.135 137 G CA 0.626 45.745 45.100 0.033 0.000 0.767 137 G HN 0.531 nan 8.290 nan 0.000 0.550 138 H N 0.066 119.168 119.070 0.052 0.000 2.543 138 H HA 0.090 4.644 4.556 -0.003 0.000 0.269 138 H C 0.587 175.957 175.328 0.070 0.000 1.005 138 H CA -0.082 56.000 56.048 0.056 0.000 1.146 138 H CB 0.313 30.109 29.762 0.057 0.000 1.353 138 H HN 0.134 nan 8.280 nan 0.000 0.595 139 Q N 0.033 119.943 119.800 0.183 0.000 2.502 139 Q HA -0.185 4.153 4.340 -0.004 0.000 0.273 139 Q C -0.388 175.695 176.000 0.138 0.000 1.127 139 Q CA 0.331 56.210 55.803 0.127 0.000 0.952 139 Q CB -2.204 26.587 28.738 0.089 0.000 1.333 139 Q HN 0.578 nan 8.270 nan 0.000 0.494 140 N N -0.419 118.403 118.700 0.204 0.000 2.238 140 N HA 0.119 4.857 4.740 -0.004 0.000 0.222 140 N C 1.342 177.012 175.510 0.267 0.000 1.133 140 N CA 0.198 53.382 53.050 0.224 0.000 0.854 140 N CB 0.572 39.280 38.487 0.368 0.000 1.041 140 N HN 0.069 nan 8.380 nan 0.000 0.510 141 V N 0.892 120.955 119.914 0.248 0.000 2.392 141 V HA -0.217 3.901 4.120 -0.004 0.000 0.249 141 V C 2.110 178.338 176.094 0.225 0.000 1.059 141 V CA 1.600 64.077 62.300 0.295 0.000 1.051 141 V CB -0.288 31.611 31.823 0.127 0.000 0.658 141 V HN 0.307 nan 8.190 nan 0.000 0.455 142 R N -0.350 120.195 120.500 0.076 0.000 2.285 142 R HA -0.033 4.305 4.340 -0.004 0.000 0.213 142 R C 2.155 178.390 176.300 -0.108 0.000 1.068 142 R CA 0.630 56.727 56.100 -0.006 0.000 1.004 142 R CB -0.216 30.071 30.300 -0.022 0.000 0.873 142 R HN 0.496 nan 8.270 nan 0.000 0.467 143 R N -0.444 119.917 120.500 -0.231 0.000 2.310 143 R HA 0.074 4.412 4.340 -0.004 0.000 0.202 143 R C -0.351 175.498 176.300 -0.751 0.000 0.933 143 R CA 0.100 55.830 56.100 -0.616 0.000 1.054 143 R CB 0.253 29.867 30.300 -1.144 0.000 0.985 143 R HN -0.015 nan 8.270 nan 0.000 0.489 144 F N 0.565 120.328 119.950 -0.311 0.000 2.421 144 F HA 0.359 4.886 4.527 -0.001 0.000 0.358 144 F C 1.115 176.674 175.800 -0.402 0.000 1.115 144 F CA -0.222 57.623 58.000 -0.259 0.000 1.160 144 F CB 1.325 40.275 39.000 -0.084 0.000 1.123 144 F HN -0.079 nan 8.300 nan 0.000 0.508 145 G N 3.814 112.253 108.800 -0.602 0.000 2.605 145 G HA2 0.708 4.666 3.960 -0.004 0.000 0.296 145 G HA3 0.708 4.666 3.960 -0.004 0.000 0.296 145 G C -1.551 173.061 174.900 -0.479 0.000 1.304 145 G CA -0.720 43.946 45.100 -0.723 0.000 0.941 145 G HN 0.305 nan 8.290 nan 0.000 0.475 146 I N 0.630 121.144 120.570 -0.093 0.000 2.378 146 I HA 0.260 4.428 4.170 -0.004 0.000 0.291 146 I C 0.733 177.015 176.117 0.275 0.000 0.992 146 I CA -1.024 60.342 61.300 0.110 0.000 1.154 146 I CB 1.041 39.085 38.000 0.072 0.000 1.315 146 I HN 0.485 nan 8.210 nan 0.000 0.448 147 C N 6.388 125.887 119.300 0.332 0.000 2.465 147 C HA -0.038 4.420 4.460 -0.004 0.000 0.402 147 C C 1.879 176.972 174.990 0.172 0.000 1.448 147 C CA 0.264 59.435 59.018 0.254 0.000 1.589 147 C CB -0.710 27.145 27.740 0.191 0.000 2.535 147 C HN 0.765 nan 8.230 nan 0.000 0.600 148 N N 2.851 121.614 118.700 0.104 0.000 2.467 148 N HA 0.115 4.852 4.740 -0.004 0.000 0.184 148 N C 0.568 176.257 175.510 0.298 0.000 1.106 148 N CA 0.710 53.819 53.050 0.100 0.000 0.892 148 N CB -0.103 38.297 38.487 -0.146 0.000 0.969 148 N HN 0.842 nan 8.380 nan 0.000 0.454 149 A N 0.078 123.129 122.820 0.384 0.000 2.366 149 A HA 0.125 4.442 4.320 -0.004 0.000 0.249 149 A C -0.001 177.698 177.584 0.191 0.000 1.084 149 A CA -0.293 51.908 52.037 0.273 0.000 0.794 149 A CB -0.102 18.976 19.000 0.132 0.000 1.034 149 A HN 0.433 nan 8.150 nan 0.000 0.491 150 H N 0.573 119.687 119.070 0.074 0.000 2.964 150 H HA 0.222 4.776 4.556 -0.003 0.000 0.328 150 H C 0.657 176.012 175.328 0.045 0.000 1.030 150 H CA 1.215 57.294 56.048 0.052 0.000 1.445 150 H CB -0.046 29.736 29.762 0.034 0.000 1.449 150 H HN 0.691 nan 8.280 nan 0.000 0.581 151 R N 1.859 122.095 120.500 -0.439 0.000 3.322 151 R HA -0.198 4.140 4.340 -0.004 0.000 0.253 151 R C -1.144 175.099 176.300 -0.094 0.000 0.987 151 R CA 0.881 56.799 56.100 -0.304 0.000 0.666 151 R CB -1.968 28.100 30.300 -0.386 0.000 1.072 151 R HN 0.491 nan 8.270 nan 0.000 0.447 152 C N 1.344 120.628 119.300 -0.027 0.000 2.505 152 C HA 0.279 4.737 4.460 -0.004 0.000 0.342 152 C C -0.028 174.991 174.990 0.048 0.000 1.121 152 C CA -0.435 58.593 59.018 0.016 0.000 1.306 152 C CB 1.210 28.977 27.740 0.044 0.000 1.897 152 C HN 0.582 nan 8.230 nan 0.000 0.446 153 D N 3.866 124.293 120.400 0.044 0.000 2.593 153 D HA 0.144 4.782 4.640 -0.004 0.000 0.241 153 D C 0.466 176.828 176.300 0.103 0.000 1.257 153 D CA -0.323 53.726 54.000 0.082 0.000 0.828 153 D CB 0.011 40.859 40.800 0.080 0.000 1.049 153 D HN 0.368 nan 8.370 nan 0.000 0.490 154 R N 0.584 121.133 120.500 0.082 0.000 2.694 154 R HA 0.309 4.647 4.340 -0.004 0.000 0.268 154 R C 0.668 177.081 176.300 0.188 0.000 1.061 154 R CA -0.405 55.752 56.100 0.096 0.000 1.133 154 R CB 0.929 31.257 30.300 0.046 0.000 1.020 154 R HN 0.181 nan 8.270 nan 0.000 0.475 155 V N 0.648 120.677 119.914 0.191 0.000 2.837 155 V HA 0.751 4.869 4.120 -0.004 0.000 0.310 155 V C -0.646 175.615 176.094 0.278 0.000 1.059 155 V CA -0.710 61.707 62.300 0.195 0.000 1.004 155 V CB 1.271 33.191 31.823 0.160 0.000 1.045 155 V HN 0.793 nan 8.190 nan 0.000 0.465 156 Y N 1.113 121.479 120.300 0.111 0.000 2.609 156 Y HA 0.764 5.312 4.550 -0.003 0.000 0.336 156 Y C -1.613 174.333 175.900 0.076 0.000 1.129 156 Y CA -2.124 56.029 58.100 0.088 0.000 1.040 156 Y CB 1.624 40.109 38.460 0.042 0.000 1.310 156 Y HN 0.732 nan 8.280 nan 0.000 0.460 157 F N 2.976 122.906 119.950 -0.032 0.000 2.427 157 F HA 0.402 4.926 4.527 -0.005 0.000 0.348 157 F C -0.383 175.389 175.800 -0.047 0.000 1.125 157 F CA -0.752 57.080 58.000 -0.280 0.000 0.989 157 F CB 0.868 39.621 39.000 -0.412 0.000 1.165 157 F HN 0.718 nan 8.300 nan 0.000 0.442 158 D N 3.878 123.964 120.400 -0.523 0.000 2.346 158 D HA 0.055 4.693 4.640 -0.004 0.000 0.260 158 D C 0.958 177.093 176.300 -0.276 0.000 1.252 158 D CA 0.291 54.157 54.000 -0.222 0.000 0.895 158 D CB 1.173 41.851 40.800 -0.204 0.000 1.097 158 D HN 0.676 nan 8.370 nan 0.000 0.489 159 T N -0.345 114.207 114.554 -0.004 0.000 3.069 159 T HA 0.104 4.452 4.350 -0.004 0.000 0.252 159 T C 0.879 175.598 174.700 0.031 0.000 1.053 159 T CA -0.385 61.763 62.100 0.080 0.000 0.964 159 T CB -0.250 68.700 68.868 0.137 0.000 1.005 159 T HN 0.279 nan 8.240 nan 0.000 0.532 160 S N 0.655 116.351 115.700 -0.006 0.000 2.585 160 S HA 0.281 4.749 4.470 -0.004 0.000 0.273 160 S C 1.468 176.063 174.600 -0.009 0.000 1.339 160 S CA -0.554 57.644 58.200 -0.004 0.000 1.028 160 S CB 1.782 64.975 63.200 -0.012 0.000 0.906 160 S HN 0.267 nan 8.310 nan 0.000 0.528 161 R N 2.538 123.038 120.500 -0.000 0.000 2.091 161 R HA -0.119 4.219 4.340 -0.004 0.000 0.238 161 R C 2.513 178.806 176.300 -0.010 0.000 1.136 161 R CA 2.270 58.370 56.100 -0.001 0.000 0.959 161 R CB -2.261 28.041 30.300 0.003 0.000 0.856 161 R HN 0.995 nan 8.270 nan 0.000 0.437 162 N N -0.934 117.759 118.700 -0.013 0.000 2.446 162 N HA 0.154 4.892 4.740 -0.004 0.000 0.179 162 N C 1.763 177.256 175.510 -0.027 0.000 1.054 162 N CA 1.151 54.192 53.050 -0.016 0.000 0.905 162 N CB -0.453 38.027 38.487 -0.011 0.000 0.973 162 N HN 1.173 nan 8.380 nan 0.000 0.448 163 G N -0.495 108.280 108.800 -0.041 0.000 2.221 163 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.265 163 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.265 163 G C 0.674 175.544 174.900 -0.050 0.000 1.041 163 G CA 1.478 46.539 45.100 -0.064 0.000 0.807 163 G HN 1.490 nan 8.290 nan 0.000 0.502 164 T N -3.026 111.507 114.554 -0.034 0.000 3.182 164 T HA 0.447 4.795 4.350 -0.004 0.000 0.277 164 T C 0.730 175.410 174.700 -0.033 0.000 1.013 164 T CA 0.148 62.230 62.100 -0.030 0.000 0.900 164 T CB 0.498 69.352 68.868 -0.024 0.000 1.098 164 T HN 0.613 nan 8.240 nan 0.000 0.543 165 R N 1.275 121.763 120.500 -0.021 0.000 2.537 165 R HA 0.190 4.528 4.340 -0.004 0.000 0.280 165 R C 0.780 177.032 176.300 -0.080 0.000 1.058 165 R CA 0.294 56.364 56.100 -0.051 0.000 1.057 165 R CB 0.404 30.685 30.300 -0.032 0.000 0.973 165 R HN 0.375 nan 8.270 nan 0.000 0.438 166 Q N 2.214 121.832 119.800 -0.303 0.000 2.353 166 Q HA 0.103 4.441 4.340 -0.004 0.000 0.240 166 Q C -0.779 174.733 176.000 -0.813 0.000 0.868 166 Q CA 0.303 55.790 55.803 -0.528 0.000 0.944 166 Q CB 0.801 29.042 28.738 -0.828 0.000 1.104 166 Q HN 0.509 nan 8.270 nan 0.000 0.531 167 Y N -0.957 119.081 120.300 -0.436 0.000 2.485 167 Y HA 0.135 4.682 4.550 -0.004 0.000 0.345 167 Y C 0.993 176.460 175.900 -0.721 0.000 0.998 167 Y CA -1.745 56.103 58.100 -0.419 0.000 1.059 167 Y CB 0.842 39.182 38.460 -0.200 0.000 1.234 167 Y HN 0.083 nan 8.280 nan 0.000 0.461 168 C N -1.551 117.579 119.300 -0.284 0.000 2.481 168 C HA 0.371 4.828 4.460 -0.004 0.000 0.275 168 C C 0.519 175.452 174.990 -0.095 0.000 1.419 168 C CA 0.283 59.179 59.018 -0.204 0.000 1.773 168 C CB -1.625 26.155 27.740 0.068 0.000 1.862 168 C HN 0.693 nan 8.230 nan 0.000 0.530 169 S N -1.610 114.049 115.700 -0.070 0.000 2.595 169 S HA 0.460 4.928 4.470 -0.004 0.000 0.270 169 S C -0.340 174.241 174.600 -0.033 0.000 1.145 169 S CA -0.281 57.900 58.200 -0.033 0.000 0.825 169 S CB 0.849 64.039 63.200 -0.016 0.000 1.107 169 S HN 0.292 nan 8.310 nan 0.000 0.461 170 L N 1.799 123.007 121.223 -0.026 0.000 2.131 170 L HA 0.181 4.519 4.340 -0.004 0.000 0.210 170 L C 2.588 179.430 176.870 -0.046 0.000 1.092 170 L CA 2.644 57.465 54.840 -0.031 0.000 0.759 170 L CB -1.342 40.706 42.059 -0.019 0.000 0.903 170 L HN 0.994 nan 8.230 nan 0.000 0.435 171 A N -1.234 121.562 122.820 -0.039 0.000 1.865 171 A HA -0.265 4.053 4.320 -0.004 0.000 0.217 171 A C 2.383 179.923 177.584 -0.074 0.000 1.191 171 A CA 2.057 54.067 52.037 -0.044 0.000 0.623 171 A CB -1.472 17.512 19.000 -0.028 0.000 0.826 171 A HN 0.605 nan 8.150 nan 0.000 0.444 172 C N -1.666 117.583 119.300 -0.084 0.000 2.457 172 C HA -0.025 4.432 4.460 -0.004 0.000 0.278 172 C C 2.819 177.606 174.990 -0.338 0.000 1.309 172 C CA 1.160 60.087 59.018 -0.151 0.000 1.735 172 C CB -1.082 26.620 27.740 -0.064 0.000 1.992 172 C HN 0.764 nan 8.230 nan 0.000 0.493 173 Q N 1.729 121.370 119.800 -0.266 0.000 2.077 173 Q HA -0.172 4.166 4.340 -0.004 0.000 0.206 173 Q C 1.911 177.775 176.000 -0.227 0.000 0.989 173 Q CA 1.960 57.590 55.803 -0.289 0.000 0.853 173 Q CB -0.283 28.408 28.738 -0.077 0.000 0.907 173 Q HN 0.590 nan 8.270 nan 0.000 0.418 174 N N -0.356 118.259 118.700 -0.141 0.000 2.142 174 N HA -0.128 4.609 4.740 -0.004 0.000 0.186 174 N C 1.564 177.012 175.510 -0.102 0.000 1.023 174 N CA 1.176 54.169 53.050 -0.096 0.000 0.852 174 N CB -0.314 38.135 38.487 -0.062 0.000 0.998 174 N HN 0.257 nan 8.380 nan 0.000 0.424 175 R N 0.742 121.171 120.500 -0.119 0.000 2.081 175 R HA -0.044 4.294 4.340 -0.004 0.000 0.235 175 R C 1.825 178.056 176.300 -0.114 0.000 1.131 175 R CA 0.987 57.029 56.100 -0.096 0.000 0.960 175 R CB -0.148 30.103 30.300 -0.082 0.000 0.856 175 R HN -0.023 nan 8.270 nan 0.000 0.436 176 V N 1.492 121.282 119.914 -0.206 0.000 2.295 176 V HA -0.262 3.856 4.120 -0.004 0.000 0.246 176 V C 2.456 178.483 176.094 -0.112 0.000 1.049 176 V CA 2.142 64.320 62.300 -0.202 0.000 1.024 176 V CB -0.560 31.001 31.823 -0.436 0.000 0.648 176 V HN 0.421 nan 8.190 nan 0.000 0.447 177 K N 0.608 120.943 120.400 -0.109 0.000 2.032 177 K HA -0.192 4.125 4.320 -0.004 0.000 0.209 177 K C 2.069 178.658 176.600 -0.018 0.000 1.048 177 K CA 1.768 58.027 56.287 -0.048 0.000 0.927 177 K CB -0.354 32.118 32.500 -0.047 0.000 0.712 177 K HN 0.421 nan 8.250 nan 0.000 0.441 178 A N 0.375 123.177 122.820 -0.029 0.000 2.121 178 A HA 0.028 4.346 4.320 -0.004 0.000 0.218 178 A C 2.016 179.609 177.584 0.015 0.000 1.154 178 A CA 1.481 53.514 52.037 -0.007 0.000 0.679 178 A CB -0.377 18.612 19.000 -0.018 0.000 0.795 178 A HN 0.484 nan 8.150 nan 0.000 0.458 179 A N -0.945 121.876 122.820 0.002 0.000 2.220 179 A HA 0.538 4.856 4.320 -0.004 0.000 0.211 179 A C 2.174 179.774 177.584 0.027 0.000 1.176 179 A CA 1.058 53.101 52.037 0.011 0.000 0.834 179 A CB -0.493 18.497 19.000 -0.016 0.000 0.868 179 A HN 0.769 nan 8.150 nan 0.000 0.488 180 A N -0.293 122.551 122.820 0.040 0.000 1.883 180 A HA -0.079 4.239 4.320 -0.004 0.000 0.217 180 A C 1.926 179.551 177.584 0.069 0.000 1.186 180 A CA 1.666 53.730 52.037 0.045 0.000 0.624 180 A CB -0.719 18.312 19.000 0.053 0.000 0.822 180 A HN 0.640 nan 8.150 nan 0.000 0.444 181 F N 0.982 120.922 119.950 -0.017 0.000 2.075 181 F HA -0.139 4.386 4.527 -0.004 0.000 0.297 181 F C 2.868 178.660 175.800 -0.014 0.000 1.113 181 F CA 2.622 60.614 58.000 -0.013 0.000 1.218 181 F CB -0.639 38.353 39.000 -0.013 0.000 0.984 181 F HN 0.272 nan 8.300 nan 0.000 0.472 182 R N 0.672 121.185 120.500 0.022 0.000 2.115 182 R HA -0.085 4.253 4.340 -0.004 0.000 0.230 182 R C 1.930 178.155 176.300 -0.126 0.000 1.111 182 R CA 1.831 57.893 56.100 -0.064 0.000 0.976 182 R CB -1.747 28.579 30.300 0.044 0.000 0.870 182 R HN 0.609 nan 8.270 nan 0.000 0.445 183 E N 0.494 120.640 120.200 -0.089 0.000 2.502 183 E HA -0.005 4.343 4.350 -0.004 0.000 0.194 183 E C 0.673 177.209 176.600 -0.107 0.000 1.062 183 E CA -0.217 56.133 56.400 -0.084 0.000 0.867 183 E CB -0.010 29.659 29.700 -0.052 0.000 0.888 183 E HN 0.692 nan 8.360 nan 0.000 0.510 184 R N 0.000 120.396 120.500 -0.174 0.000 2.786 184 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 184 R CA 0.000 56.001 56.100 -0.166 0.000 0.921 184 R CB 0.000 30.145 30.300 -0.258 0.000 0.687 184 R HN 0.000 nan 8.270 nan 0.000 0.535