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 1mr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 G N 4.054 112.918 108.800 0.107 0.000 2.712 2 G HA2 -0.021 3.938 3.960 -0.003 0.000 0.683 2 G HA3 -0.021 3.938 3.960 -0.003 0.000 0.683 2 G C -3.029 171.997 174.900 0.211 0.000 1.320 2 G CA -0.578 44.614 45.100 0.153 0.000 0.847 2 G HN 0.604 nan 8.290 nan 0.000 0.553 3 P HA 0.365 nan 4.420 nan 0.000 0.276 3 P C -0.610 176.894 177.300 0.339 0.000 1.261 3 P CA -0.735 62.564 63.100 0.331 0.000 0.800 3 P CB 0.673 32.656 31.700 0.471 0.000 1.066 4 N N 1.608 120.477 118.700 0.283 0.000 2.437 4 N HA 0.108 4.846 4.740 -0.003 0.000 0.243 4 N C -1.615 173.979 175.510 0.140 0.000 1.041 4 N CA -2.220 50.930 53.050 0.166 0.000 0.940 4 N CB 0.593 39.156 38.487 0.127 0.000 1.133 4 N HN 0.172 nan 8.380 nan 0.000 0.506 5 P HA -0.042 nan 4.420 nan 0.000 0.234 5 P C 0.903 178.045 177.300 -0.264 0.000 1.167 5 P CA 0.667 63.373 63.100 -0.656 0.000 0.763 5 P CB 0.354 31.386 31.700 -1.114 0.000 0.835 6 M N -0.928 118.622 119.600 -0.084 0.000 2.495 6 M HA 0.111 4.590 4.480 -0.003 0.000 0.237 6 M C 0.649 176.977 176.300 0.047 0.000 1.131 6 M CA 0.210 55.493 55.300 -0.029 0.000 1.032 6 M CB -0.369 32.212 32.600 -0.033 0.000 1.513 6 M HN -0.087 nan 8.290 nan 0.000 0.488 7 K N 1.635 122.113 120.400 0.130 0.000 2.297 7 K HA 0.130 4.449 4.320 -0.003 0.000 0.286 7 K C 1.368 178.027 176.600 0.098 0.000 1.053 7 K CA -0.206 56.150 56.287 0.116 0.000 0.940 7 K CB 1.161 33.740 32.500 0.132 0.000 1.019 7 K HN 0.238 nan 8.250 nan 0.000 0.475 8 M N 1.230 120.806 119.600 -0.039 0.000 2.296 8 M HA -0.074 4.404 4.480 -0.003 0.000 0.265 8 M C -0.210 175.866 176.300 -0.374 0.000 1.064 8 M CA 1.445 56.614 55.300 -0.219 0.000 1.109 8 M CB 0.000 32.364 32.600 -0.394 0.000 1.396 8 M HN 0.372 nan 8.290 nan 0.000 0.430 9 Y N 1.682 121.981 120.300 -0.003 0.000 2.805 9 Y HA 0.405 4.953 4.550 -0.003 0.000 0.339 9 Y C -1.822 174.012 175.900 -0.110 0.000 1.012 9 Y CA -2.364 55.697 58.100 -0.065 0.000 1.262 9 Y CB 0.447 38.890 38.460 -0.028 0.000 1.100 9 Y HN 0.076 nan 8.280 nan 0.000 0.559 10 P HA -0.090 nan 4.420 nan 0.000 0.226 10 P C 0.063 177.316 177.300 -0.077 0.000 1.153 10 P CA 1.228 64.231 63.100 -0.162 0.000 0.777 10 P CB 0.721 32.040 31.700 -0.635 0.000 0.794 11 I N 0.602 121.127 120.570 -0.075 0.000 2.355 11 I HA 0.213 4.381 4.170 -0.003 0.000 0.288 11 I C 0.473 176.578 176.117 -0.021 0.000 0.999 11 I CA -1.176 60.096 61.300 -0.046 0.000 1.163 11 I CB 1.024 38.981 38.000 -0.071 0.000 1.316 11 I HN -0.331 nan 8.210 nan 0.000 0.454 12 E N 4.475 124.669 120.200 -0.010 0.000 2.558 12 E HA 0.096 4.445 4.350 -0.003 0.000 0.255 12 E C 1.124 177.701 176.600 -0.038 0.000 0.968 12 E CA 1.016 57.410 56.400 -0.011 0.000 0.939 12 E CB 0.508 30.207 29.700 -0.002 0.000 0.921 12 E HN 0.872 nan 8.360 nan 0.000 0.477 13 G N 3.659 112.421 108.800 -0.064 0.000 2.179 13 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.260 13 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.260 13 G C 0.277 175.110 174.900 -0.112 0.000 0.977 13 G CA 0.276 45.325 45.100 -0.084 0.000 0.641 13 G HN 0.538 nan 8.290 nan 0.000 0.533 14 N N 0.221 118.848 118.700 -0.122 0.000 2.479 14 N HA 0.382 5.120 4.740 -0.003 0.000 0.261 14 N C 0.702 176.093 175.510 -0.197 0.000 0.979 14 N CA -0.521 52.456 53.050 -0.122 0.000 0.930 14 N CB 0.790 39.234 38.487 -0.071 0.000 1.172 14 N HN 0.285 nan 8.380 nan 0.000 0.499 15 K N 1.126 121.361 120.400 -0.275 0.000 2.397 15 K HA 0.077 4.395 4.320 -0.003 0.000 0.202 15 K C 1.241 177.832 176.600 -0.016 0.000 1.022 15 K CA 0.042 56.063 56.287 -0.443 0.000 1.141 15 K CB 0.466 32.627 32.500 -0.565 0.000 0.857 15 K HN 0.551 nan 8.250 nan 0.000 0.514 16 S N -0.457 115.243 115.700 0.001 0.000 2.421 16 S HA 0.033 4.501 4.470 -0.003 0.000 0.224 16 S C 0.958 175.596 174.600 0.064 0.000 1.035 16 S CA -0.115 58.101 58.200 0.027 0.000 0.953 16 S CB 0.018 63.209 63.200 -0.015 0.000 0.810 16 S HN -0.092 nan 8.310 nan 0.000 0.497 17 V N 2.584 122.543 119.914 0.075 0.000 2.406 17 V HA 0.447 4.565 4.120 -0.003 0.000 0.272 17 V C -0.560 175.600 176.094 0.109 0.000 1.043 17 V CA -0.362 61.988 62.300 0.083 0.000 0.915 17 V CB 0.914 32.713 31.823 -0.040 0.000 0.988 17 V HN 0.456 nan 8.190 nan 0.000 0.466 18 Q N 3.886 123.778 119.800 0.154 0.000 2.347 18 Q HA 0.526 4.865 4.340 -0.003 0.000 0.271 18 Q C -1.210 174.880 176.000 0.150 0.000 1.064 18 Q CA -0.417 55.450 55.803 0.106 0.000 0.800 18 Q CB 2.920 31.776 28.738 0.197 0.000 1.304 18 Q HN 0.669 nan 8.270 nan 0.000 0.438 19 F N 2.486 122.467 119.950 0.052 0.000 2.438 19 F HA 0.199 4.724 4.527 -0.003 0.000 0.356 19 F C 1.249 177.034 175.800 -0.025 0.000 1.099 19 F CA -0.416 57.593 58.000 0.016 0.000 1.185 19 F CB 0.770 39.744 39.000 -0.043 0.000 1.115 19 F HN 0.562 nan 8.300 nan 0.000 0.526 20 I N 2.785 123.455 120.570 0.167 0.000 2.406 20 I HA -0.194 3.974 4.170 -0.003 0.000 0.249 20 I C 2.439 178.580 176.117 0.040 0.000 1.122 20 I CA 0.778 62.117 61.300 0.064 0.000 1.431 20 I CB -0.236 37.723 38.000 -0.067 0.000 1.087 20 I HN 0.624 nan 8.210 nan 0.000 0.424 21 K N 1.743 122.134 120.400 -0.015 0.000 2.001 21 K HA -0.181 4.137 4.320 -0.003 0.000 0.214 21 K C -0.602 175.981 176.600 -0.028 0.000 1.050 21 K CA 1.936 58.193 56.287 -0.049 0.000 0.934 21 K CB -0.969 31.454 32.500 -0.128 0.000 0.718 21 K HN 0.165 nan 8.250 nan 0.000 0.443 22 P HA -0.139 nan 4.420 nan 0.000 0.220 22 P C 1.355 178.647 177.300 -0.013 0.000 1.148 22 P CA 1.334 64.422 63.100 -0.020 0.000 0.803 22 P CB -0.083 31.611 31.700 -0.008 0.000 0.782 23 I N -0.891 119.679 120.570 -0.000 0.000 2.353 23 I HA -0.123 4.045 4.170 -0.003 0.000 0.248 23 I C 2.152 178.276 176.117 0.013 0.000 1.119 23 I CA 1.166 62.466 61.300 0.001 0.000 1.417 23 I CB -0.349 37.666 38.000 0.024 0.000 1.078 23 I HN -0.150 nan 8.210 nan 0.000 0.421 24 L N 0.063 121.302 121.223 0.027 0.000 2.607 24 L HA 0.065 4.403 4.340 -0.003 0.000 0.228 24 L C 2.031 178.908 176.870 0.010 0.000 1.123 24 L CA 0.025 54.881 54.840 0.027 0.000 0.890 24 L CB -0.174 41.920 42.059 0.058 0.000 1.103 24 L HN 0.128 nan 8.230 nan 0.000 0.468 25 E N 2.071 122.270 120.200 -0.001 0.000 2.204 25 E HA -0.228 4.120 4.350 -0.003 0.000 0.195 25 E C 2.017 178.612 176.600 -0.008 0.000 0.990 25 E CA 1.295 57.690 56.400 -0.009 0.000 0.821 25 E CB 0.078 29.767 29.700 -0.017 0.000 0.750 25 E HN 0.502 nan 8.360 nan 0.000 0.477 26 K N -0.171 120.224 120.400 -0.009 0.000 2.439 26 K HA -0.015 4.303 4.320 -0.003 0.000 0.197 26 K C 0.187 176.778 176.600 -0.015 0.000 1.041 26 K CA 0.355 56.635 56.287 -0.012 0.000 0.970 26 K CB -0.121 32.372 32.500 -0.012 0.000 0.773 26 K HN 0.105 nan 8.250 nan 0.000 0.479 27 L N 2.613 123.829 121.223 -0.012 0.000 2.292 27 L HA 0.211 4.549 4.340 -0.003 0.000 0.284 27 L C 0.155 177.010 176.870 -0.024 0.000 1.065 27 L CA -0.612 54.215 54.840 -0.021 0.000 0.806 27 L CB 1.264 43.320 42.059 -0.005 0.000 1.175 27 L HN 0.194 nan 8.230 nan 0.000 0.431 28 E N 2.804 122.973 120.200 -0.051 0.000 2.413 28 E HA -0.044 4.305 4.350 -0.003 0.000 0.263 28 E C 0.087 176.649 176.600 -0.064 0.000 1.015 28 E CA 0.087 56.453 56.400 -0.057 0.000 0.916 28 E CB 0.302 29.957 29.700 -0.075 0.000 0.947 28 E HN 0.521 nan 8.360 nan 0.000 0.440 29 N N 0.416 119.108 118.700 -0.013 0.000 2.741 29 N HA -0.170 4.568 4.740 -0.003 0.000 0.251 29 N C -1.492 174.105 175.510 0.146 0.000 1.112 29 N CA 0.741 53.819 53.050 0.045 0.000 0.750 29 N CB -1.089 37.412 38.487 0.022 0.000 1.119 29 N HN 0.110 nan 8.380 nan 0.000 0.561 30 V N 0.110 120.083 119.914 0.099 0.000 2.604 30 V HA 0.494 4.612 4.120 -0.003 0.000 0.305 30 V C 0.194 176.312 176.094 0.040 0.000 1.043 30 V CA -0.785 61.574 62.300 0.097 0.000 0.888 30 V CB 2.652 34.538 31.823 0.105 0.000 0.995 30 V HN 0.161 nan 8.190 nan 0.000 0.429 31 E N 3.431 123.645 120.200 0.023 0.000 2.246 31 E HA 0.730 5.079 4.350 -0.003 0.000 0.266 31 E C -2.114 174.478 176.600 -0.013 0.000 0.880 31 E CA -0.427 55.974 56.400 0.001 0.000 0.762 31 E CB 2.384 32.083 29.700 -0.002 0.000 1.180 31 E HN 0.457 nan 8.360 nan 0.000 0.416 32 V N 2.784 122.682 119.914 -0.026 0.000 2.760 32 V HA 0.569 4.688 4.120 -0.003 0.000 0.309 32 V C 0.466 176.514 176.094 -0.076 0.000 1.077 32 V CA -0.636 61.637 62.300 -0.044 0.000 0.910 32 V CB 1.916 33.721 31.823 -0.029 0.000 1.008 32 V HN 0.790 nan 8.190 nan 0.000 0.424 33 G N 1.791 110.531 108.800 -0.100 0.000 2.476 33 G HA2 0.522 4.481 3.960 -0.003 0.000 0.269 33 G HA3 0.522 4.481 3.960 -0.003 0.000 0.269 33 G C -0.364 174.409 174.900 -0.212 0.000 1.195 33 G CA -0.324 44.698 45.100 -0.129 0.000 0.843 33 G HN 0.717 nan 8.290 nan 0.000 0.545 34 E N -0.438 119.600 120.200 -0.270 0.000 2.467 34 E HA 0.151 4.499 4.350 -0.003 0.000 0.264 34 E C -0.191 176.058 176.600 -0.585 0.000 1.020 34 E CA 0.765 56.855 56.400 -0.517 0.000 0.945 34 E CB 0.052 29.438 29.700 -0.524 0.000 0.942 34 E HN 0.585 nan 8.360 nan 0.000 0.449 35 Y N -1.397 118.428 120.300 -0.790 0.000 4.543 35 Y HA -0.345 4.203 4.550 -0.003 0.000 0.303 35 Y C 0.694 176.412 175.900 -0.303 0.000 1.054 35 Y CA 0.871 58.454 58.100 -0.862 0.000 1.902 35 Y CB -1.595 36.299 38.460 -0.943 0.000 1.052 35 Y HN 0.327 nan 8.280 nan 0.000 0.448 36 S N 1.184 116.819 115.700 -0.109 0.000 2.549 36 S HA 0.328 4.796 4.470 -0.003 0.000 0.286 36 S C -0.415 174.336 174.600 0.252 0.000 1.314 36 S CA 0.256 58.501 58.200 0.075 0.000 1.062 36 S CB 0.306 63.476 63.200 -0.051 0.000 0.865 36 S HN 0.360 nan 8.310 nan 0.000 0.498 37 Y N 1.194 121.567 120.300 0.122 0.000 2.581 37 Y HA 0.724 5.272 4.550 -0.003 0.000 0.345 37 Y C -1.421 174.515 175.900 0.058 0.000 1.036 37 Y CA -1.652 56.546 58.100 0.164 0.000 1.042 37 Y CB 0.936 39.532 38.460 0.227 0.000 1.289 37 Y HN 0.541 nan 8.280 nan 0.000 0.471 38 Y N 2.410 122.579 120.300 -0.218 0.000 2.393 38 Y HA 0.459 5.007 4.550 -0.003 0.000 0.341 38 Y C -1.266 174.598 175.900 -0.059 0.000 0.988 38 Y CA -1.543 56.352 58.100 -0.342 0.000 1.078 38 Y CB 1.671 39.963 38.460 -0.281 0.000 1.203 38 Y HN 0.824 nan 8.280 nan 0.000 0.453 39 D N 3.904 123.977 120.400 -0.545 0.000 2.443 39 D HA 0.156 4.795 4.640 -0.003 0.000 0.221 39 D C -0.577 175.276 176.300 -0.744 0.000 1.097 39 D CA 0.139 53.914 54.000 -0.375 0.000 0.865 39 D CB 0.891 41.619 40.800 -0.120 0.000 1.034 39 D HN 0.503 nan 8.370 nan 0.000 0.511 40 S N 3.200 118.545 115.700 -0.592 0.000 2.572 40 S HA 0.044 4.513 4.470 -0.003 0.000 0.279 40 S C 1.289 175.767 174.600 -0.202 0.000 1.341 40 S CA -0.217 57.694 58.200 -0.483 0.000 1.043 40 S CB 1.055 64.226 63.200 -0.048 0.000 0.887 40 S HN 0.548 nan 8.310 nan 0.000 0.516 41 K N 2.496 122.859 120.400 -0.063 0.000 2.044 41 K HA 0.135 4.454 4.320 -0.003 0.000 0.204 41 K C 0.576 177.188 176.600 0.019 0.000 1.045 41 K CA 0.992 57.281 56.287 0.004 0.000 0.951 41 K CB 0.002 32.543 32.500 0.068 0.000 0.738 41 K HN 0.612 nan 8.250 nan 0.000 0.443 42 N N -1.436 117.292 118.700 0.047 0.000 2.240 42 N HA 0.139 4.877 4.740 -0.003 0.000 0.240 42 N C -0.102 175.438 175.510 0.050 0.000 1.277 42 N CA 0.735 53.810 53.050 0.041 0.000 0.873 42 N CB 1.884 40.397 38.487 0.043 0.000 1.222 42 N HN 0.425 nan 8.380 nan 0.000 0.507 43 G N 1.524 110.365 108.800 0.069 0.000 2.179 43 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.220 43 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.220 43 G C -0.003 174.984 174.900 0.145 0.000 0.990 43 G CA 0.055 45.209 45.100 0.090 0.000 0.646 43 G HN 0.417 nan 8.290 nan 0.000 0.517 44 E N 2.094 122.389 120.200 0.158 0.000 2.413 44 E HA 0.337 4.685 4.350 -0.003 0.000 0.263 44 E C 0.488 177.251 176.600 0.271 0.000 1.015 44 E CA 0.715 57.221 56.400 0.178 0.000 0.916 44 E CB 0.274 30.065 29.700 0.151 0.000 0.947 44 E HN 0.691 nan 8.360 nan 0.000 0.440 45 T N 0.727 115.402 114.554 0.203 0.000 2.913 45 T HA 0.191 4.540 4.350 -0.003 0.000 0.287 45 T C 0.683 175.458 174.700 0.126 0.000 1.008 45 T CA -0.784 61.443 62.100 0.212 0.000 1.067 45 T CB 0.487 69.429 68.868 0.123 0.000 0.996 45 T HN 0.442 nan 8.240 nan 0.000 0.513 46 F N 2.027 121.940 119.950 -0.062 0.000 2.333 46 F HA -0.077 4.448 4.527 -0.003 0.000 0.300 46 F C 2.096 177.762 175.800 -0.224 0.000 1.083 46 F CA 1.359 59.150 58.000 -0.349 0.000 1.395 46 F CB -0.455 38.305 39.000 -0.399 0.000 1.056 46 F HN 0.799 nan 8.300 nan 0.000 0.529 47 D N -0.487 119.800 120.400 -0.188 0.000 2.221 47 D HA -0.211 4.427 4.640 -0.003 0.000 0.204 47 D C 1.458 177.596 176.300 -0.271 0.000 0.982 47 D CA 0.831 54.700 54.000 -0.217 0.000 0.857 47 D CB -0.454 40.295 40.800 -0.085 0.000 0.934 47 D HN 0.237 nan 8.370 nan 0.000 0.475 48 K N -0.014 120.245 120.400 -0.235 0.000 2.365 48 K HA -0.010 4.309 4.320 -0.003 0.000 0.199 48 K C 1.821 178.254 176.600 -0.280 0.000 1.045 48 K CA 0.514 56.685 56.287 -0.194 0.000 0.962 48 K CB 0.027 32.468 32.500 -0.097 0.000 0.759 48 K HN 0.261 nan 8.250 nan 0.000 0.469 49 Q N -0.016 119.489 119.800 -0.492 0.000 2.356 49 Q HA 0.152 4.490 4.340 -0.003 0.000 0.205 49 Q C 0.206 175.886 176.000 -0.532 0.000 0.901 49 Q CA 0.147 55.627 55.803 -0.539 0.000 0.938 49 Q CB 0.616 28.848 28.738 -0.843 0.000 1.081 49 Q HN 0.122 nan 8.270 nan 0.000 0.517 50 I N 2.107 122.372 120.570 -0.509 0.000 2.304 50 I HA 0.270 4.439 4.170 -0.003 0.000 0.291 50 I C 0.038 176.006 176.117 -0.247 0.000 1.018 50 I CA -0.372 60.719 61.300 -0.348 0.000 1.260 50 I CB 0.266 38.099 38.000 -0.277 0.000 1.390 50 I HN -0.096 nan 8.210 nan 0.000 0.475 51 L N 6.660 127.749 121.223 -0.223 0.000 2.334 51 L HA 0.424 4.762 4.340 -0.003 0.000 0.273 51 L C -0.251 176.490 176.870 -0.214 0.000 1.013 51 L CA -1.020 53.639 54.840 -0.302 0.000 0.816 51 L CB 1.053 42.923 42.059 -0.316 0.000 1.278 51 L HN 0.517 nan 8.230 nan 0.000 0.431 52 Y N 0.086 120.243 120.300 -0.238 0.000 3.589 52 Y HA -0.295 4.253 4.550 -0.003 0.000 0.218 52 Y C 0.415 175.884 175.900 -0.719 0.000 1.234 52 Y CA 0.395 58.165 58.100 -0.550 0.000 1.576 52 Y CB -1.883 36.376 38.460 -0.335 0.000 1.487 52 Y HN 0.560 nan 8.280 nan 0.000 0.616 53 H N 0.453 119.211 119.070 -0.521 0.000 2.661 53 H HA 0.386 4.940 4.556 -0.003 0.000 0.290 53 H C -0.980 174.258 175.328 -0.151 0.000 1.082 53 H CA -0.903 54.962 56.048 -0.305 0.000 1.234 53 H CB 0.423 30.093 29.762 -0.153 0.000 1.387 53 H HN 0.090 nan 8.280 nan 0.000 0.476 54 Y N 5.399 125.728 120.300 0.048 0.000 2.328 54 Y HA 0.224 4.772 4.550 -0.003 0.000 0.336 54 Y C -1.761 174.083 175.900 -0.094 0.000 0.960 54 Y CA -3.263 54.813 58.100 -0.041 0.000 1.134 54 Y CB 1.314 39.782 38.460 0.013 0.000 1.166 54 Y HN 0.630 nan 8.280 nan 0.000 0.464 55 P HA -0.215 nan 4.420 nan 0.000 0.217 55 P C 1.826 179.133 177.300 0.011 0.000 1.151 55 P CA 1.514 64.587 63.100 -0.044 0.000 0.849 55 P CB 0.442 32.113 31.700 -0.048 0.000 0.787 56 I N -1.306 119.289 120.570 0.042 0.000 2.614 56 I HA -0.153 4.015 4.170 -0.003 0.000 0.258 56 I C 1.591 177.739 176.117 0.053 0.000 1.189 56 I CA 1.025 62.345 61.300 0.033 0.000 1.462 56 I CB -0.072 37.937 38.000 0.014 0.000 1.092 56 I HN -0.112 nan 8.210 nan 0.000 0.442 57 L N 0.015 121.293 121.223 0.091 0.000 2.492 57 L HA -0.034 4.304 4.340 -0.003 0.000 0.223 57 L C 1.231 178.140 176.870 0.065 0.000 1.132 57 L CA 0.489 55.381 54.840 0.087 0.000 0.850 57 L CB -0.664 41.469 42.059 0.124 0.000 0.966 57 L HN 0.417 nan 8.230 nan 0.000 0.454 58 N N 0.898 119.631 118.700 0.055 0.000 2.713 58 N HA -0.164 4.574 4.740 -0.003 0.000 0.251 58 N C -0.449 175.099 175.510 0.064 0.000 1.117 58 N CA 0.684 53.761 53.050 0.045 0.000 0.770 58 N CB -0.442 38.062 38.487 0.029 0.000 1.137 58 N HN 0.529 nan 8.380 nan 0.000 0.566 59 D N 0.800 121.259 120.400 0.097 0.000 2.302 59 D HA 0.237 4.875 4.640 -0.003 0.000 0.248 59 D C -0.032 176.376 176.300 0.180 0.000 1.094 59 D CA 0.378 54.437 54.000 0.098 0.000 0.897 59 D CB 0.977 41.813 40.800 0.061 0.000 1.200 59 D HN 0.170 nan 8.370 nan 0.000 0.429 60 K N 0.615 121.073 120.400 0.096 0.000 2.156 60 K HA 0.492 4.810 4.320 -0.003 0.000 0.254 60 K C -0.724 175.874 176.600 -0.002 0.000 0.950 60 K CA -1.178 55.170 56.287 0.101 0.000 0.849 60 K CB 1.945 34.478 32.500 0.056 0.000 1.100 60 K HN 0.293 nan 8.250 nan 0.000 0.434 61 L N 2.117 123.332 121.223 -0.013 0.000 2.313 61 L HA 0.392 4.730 4.340 -0.003 0.000 0.283 61 L C -1.355 175.503 176.870 -0.020 0.000 1.013 61 L CA -0.072 54.720 54.840 -0.080 0.000 0.816 61 L CB 0.935 42.896 42.059 -0.163 0.000 1.236 61 L HN 0.473 nan 8.230 nan 0.000 0.419 62 K N 6.745 127.124 120.400 -0.034 0.000 2.397 62 K HA 0.632 4.950 4.320 -0.003 0.000 0.253 62 K C -1.379 175.193 176.600 -0.046 0.000 0.932 62 K CA -0.557 55.712 56.287 -0.030 0.000 0.795 62 K CB 2.367 34.849 32.500 -0.030 0.000 1.159 62 K HN 0.542 nan 8.250 nan 0.000 0.424 63 I N 1.475 122.016 120.570 -0.048 0.000 2.498 63 I HA 0.302 4.470 4.170 -0.003 0.000 0.290 63 I C 0.716 176.775 176.117 -0.096 0.000 1.032 63 I CA -0.753 60.504 61.300 -0.071 0.000 1.073 63 I CB 2.087 40.055 38.000 -0.053 0.000 1.251 63 I HN 0.740 nan 8.210 nan 0.000 0.426 64 G N 4.813 113.530 108.800 -0.139 0.000 2.489 64 G HA2 0.377 4.335 3.960 -0.003 0.000 0.271 64 G HA3 0.377 4.335 3.960 -0.003 0.000 0.271 64 G C -0.362 174.437 174.900 -0.168 0.000 1.427 64 G CA -0.521 44.472 45.100 -0.178 0.000 1.057 64 G HN 0.534 nan 8.290 nan 0.000 0.532 65 K N -1.450 118.839 120.400 -0.185 0.000 2.095 65 K HA 0.450 4.768 4.320 -0.003 0.000 0.252 65 K C -0.655 175.925 176.600 -0.033 0.000 0.977 65 K CA -0.627 55.575 56.287 -0.141 0.000 0.900 65 K CB 1.078 33.568 32.500 -0.017 0.000 1.060 65 K HN 0.274 nan 8.250 nan 0.000 0.449 66 F N -0.961 119.019 119.950 0.049 0.000 3.093 66 F HA -0.280 4.245 4.527 -0.003 0.000 0.287 66 F C -0.055 175.803 175.800 0.097 0.000 0.882 66 F CA -0.129 57.949 58.000 0.130 0.000 1.063 66 F CB -2.174 36.941 39.000 0.192 0.000 1.097 66 F HN 0.370 nan 8.300 nan 0.000 0.604 67 C N 0.511 119.891 119.300 0.132 0.000 2.466 67 C HA 0.620 5.079 4.460 -0.003 0.000 0.379 67 C C 0.921 175.991 174.990 0.133 0.000 1.251 67 C CA -0.480 58.589 59.018 0.086 0.000 2.263 67 C CB 1.305 29.028 27.740 -0.029 0.000 2.511 67 C HN 0.431 nan 8.230 nan 0.000 0.573 68 S N 3.304 119.070 115.700 0.110 0.000 2.498 68 S HA 0.525 4.993 4.470 -0.003 0.000 0.324 68 S C -0.559 174.003 174.600 -0.063 0.000 1.071 68 S CA -0.353 57.819 58.200 -0.047 0.000 1.113 68 S CB 0.282 63.537 63.200 0.092 0.000 0.976 68 S HN 0.471 nan 8.310 nan 0.000 0.462 69 I N 3.247 123.619 120.570 -0.330 0.000 2.355 69 I HA 0.374 4.542 4.170 -0.003 0.000 0.288 69 I C 1.055 177.153 176.117 -0.033 0.000 0.999 69 I CA -0.390 60.839 61.300 -0.119 0.000 1.163 69 I CB 0.513 38.370 38.000 -0.239 0.000 1.316 69 I HN 0.673 nan 8.210 nan 0.000 0.454 70 G N 7.943 116.806 108.800 0.105 0.000 2.634 70 G HA2 0.430 4.388 3.960 -0.003 0.000 0.255 70 G HA3 0.430 4.388 3.960 -0.003 0.000 0.255 70 G C -2.561 172.406 174.900 0.111 0.000 1.205 70 G CA -0.852 44.309 45.100 0.103 0.000 0.884 70 G HN 0.389 nan 8.290 nan 0.000 0.549 71 P HA 0.142 nan 4.420 nan 0.000 0.268 71 P C 0.858 178.264 177.300 0.176 0.000 1.204 71 P CA 1.231 64.336 63.100 0.009 0.000 0.768 71 P CB 1.026 32.705 31.700 -0.034 0.000 0.842 72 G N 1.380 110.364 108.800 0.308 0.000 2.179 72 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.260 72 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.260 72 G C 0.126 175.137 174.900 0.185 0.000 0.977 72 G CA -0.011 45.218 45.100 0.216 0.000 0.641 72 G HN 0.542 nan 8.290 nan 0.000 0.533 73 V N 1.366 121.434 119.914 0.256 0.000 2.694 73 V HA 0.402 4.521 4.120 -0.003 0.000 0.306 73 V C 0.995 177.148 176.094 0.100 0.000 1.054 73 V CA 1.311 63.717 62.300 0.177 0.000 1.161 73 V CB 1.235 33.195 31.823 0.227 0.000 0.916 73 V HN 0.363 nan 8.190 nan 0.000 0.490 74 T N 6.101 120.671 114.554 0.027 0.000 2.887 74 T HA 0.667 5.015 4.350 -0.003 0.000 0.288 74 T C -0.431 174.240 174.700 -0.048 0.000 1.021 74 T CA -0.316 61.753 62.100 -0.052 0.000 1.000 74 T CB 1.295 70.137 68.868 -0.043 0.000 1.034 74 T HN 0.407 nan 8.240 nan 0.000 0.467 75 I N 3.580 124.086 120.570 -0.107 0.000 2.389 75 I HA 0.406 4.574 4.170 -0.003 0.000 0.288 75 I C -0.677 175.378 176.117 -0.103 0.000 0.999 75 I CA -0.880 60.365 61.300 -0.093 0.000 1.129 75 I CB 1.486 39.425 38.000 -0.102 0.000 1.288 75 I HN 0.350 nan 8.210 nan 0.000 0.444 76 I N 6.824 127.358 120.570 -0.061 0.000 2.307 76 I HA 0.336 4.504 4.170 -0.003 0.000 0.289 76 I C 0.291 176.371 176.117 -0.063 0.000 1.021 76 I CA -0.348 60.948 61.300 -0.008 0.000 1.224 76 I CB 1.035 39.048 38.000 0.022 0.000 1.376 76 I HN 0.499 nan 8.210 nan 0.000 0.470 77 M N 4.558 124.107 119.600 -0.085 0.000 2.278 77 M HA 0.300 4.778 4.480 -0.003 0.000 0.227 77 M C 1.322 177.573 176.300 -0.083 0.000 1.138 77 M CA -0.304 54.914 55.300 -0.137 0.000 1.014 77 M CB 0.054 32.499 32.600 -0.258 0.000 1.289 77 M HN 0.361 nan 8.290 nan 0.000 0.567 78 N N 0.164 118.823 118.700 -0.068 0.000 2.461 78 N HA 0.012 4.750 4.740 -0.003 0.000 0.188 78 N C 1.229 176.701 175.510 -0.064 0.000 1.134 78 N CA 0.388 53.406 53.050 -0.052 0.000 0.878 78 N CB 0.131 38.610 38.487 -0.012 0.000 0.972 78 N HN 0.766 nan 8.380 nan 0.000 0.456 79 G N 0.146 108.870 108.800 -0.127 0.000 2.744 79 G HA2 0.022 3.980 3.960 -0.003 0.000 0.211 79 G HA3 0.022 3.980 3.960 -0.003 0.000 0.211 79 G C 1.260 176.118 174.900 -0.070 0.000 1.143 79 G CA 0.358 45.400 45.100 -0.097 0.000 0.788 79 G HN 0.269 nan 8.290 nan 0.000 0.534 80 A N 0.283 122.883 122.820 -0.365 0.000 2.275 80 A HA 0.271 4.589 4.320 -0.003 0.000 0.212 80 A C 0.763 178.262 177.584 -0.140 0.000 1.201 80 A CA -0.412 51.315 52.037 -0.516 0.000 0.843 80 A CB -0.063 18.252 19.000 -1.140 0.000 0.873 80 A HN 0.256 nan 8.150 nan 0.000 0.492 81 N N 1.262 119.923 118.700 -0.065 0.000 2.441 81 N HA 0.122 4.860 4.740 -0.003 0.000 0.251 81 N C -0.338 175.254 175.510 0.137 0.000 1.242 81 N CA 0.559 53.624 53.050 0.025 0.000 0.898 81 N CB 0.109 38.599 38.487 0.005 0.000 1.100 81 N HN 0.480 nan 8.380 nan 0.000 0.443 82 H N 0.221 119.256 119.070 -0.059 0.000 2.533 82 H HA 0.262 4.816 4.556 -0.003 0.000 0.343 82 H C 0.193 175.511 175.328 -0.016 0.000 1.160 82 H CA -0.886 55.139 56.048 -0.038 0.000 1.218 82 H CB 1.987 31.725 29.762 -0.040 0.000 1.566 82 H HN 0.337 nan 8.280 nan 0.000 0.522 83 R N 2.286 122.843 120.500 0.095 0.000 2.585 83 R HA -0.009 4.329 4.340 -0.003 0.000 0.275 83 R C 0.486 176.839 176.300 0.088 0.000 1.018 83 R CA 0.446 56.590 56.100 0.073 0.000 1.072 83 R CB 0.288 30.623 30.300 0.058 0.000 0.953 83 R HN 0.724 nan 8.270 nan 0.000 0.419 84 M N 2.334 121.969 119.600 0.058 0.000 3.056 84 M HA 0.164 4.642 4.480 -0.003 0.000 0.457 84 M C -0.401 175.918 176.300 0.032 0.000 1.407 84 M CA -0.460 54.869 55.300 0.047 0.000 0.797 84 M CB 0.888 33.509 32.600 0.035 0.000 1.522 84 M HN 0.488 nan 8.290 nan 0.000 0.531 85 D N 0.679 121.097 120.400 0.031 0.000 2.355 85 D HA 0.196 4.834 4.640 -0.003 0.000 0.218 85 D C 0.849 177.162 176.300 0.022 0.000 1.004 85 D CA 1.007 55.020 54.000 0.021 0.000 0.880 85 D CB 0.493 41.303 40.800 0.017 0.000 0.911 85 D HN 0.522 nan 8.370 nan 0.000 0.528 86 G N 0.147 108.967 108.800 0.034 0.000 3.321 86 G HA2 0.252 4.211 3.960 -0.003 0.000 0.169 86 G HA3 0.252 4.211 3.960 -0.003 0.000 0.169 86 G C -0.995 173.939 174.900 0.057 0.000 1.153 86 G CA -0.134 44.987 45.100 0.035 0.000 1.007 86 G HN 0.171 nan 8.290 nan 0.000 0.668 87 S N 0.232 115.984 115.700 0.086 0.000 2.549 87 S HA 0.329 4.797 4.470 -0.003 0.000 0.283 87 S C 1.706 176.393 174.600 0.145 0.000 1.320 87 S CA 0.768 59.043 58.200 0.125 0.000 1.058 87 S CB 0.832 64.154 63.200 0.204 0.000 0.882 87 S HN 0.992 nan 8.310 nan 0.000 0.498 88 T N 2.715 117.349 114.554 0.132 0.000 3.113 88 T HA 0.051 4.400 4.350 -0.003 0.000 0.256 88 T C 0.503 175.348 174.700 0.241 0.000 1.131 88 T CA 0.064 62.268 62.100 0.174 0.000 1.074 88 T CB -0.497 68.425 68.868 0.089 0.000 0.944 88 T HN 0.654 nan 8.240 nan 0.000 0.516 89 Y N 4.563 124.870 120.300 0.012 0.000 2.544 89 Y HA 0.279 4.828 4.550 -0.003 0.000 0.330 89 Y C -2.113 173.671 175.900 -0.193 0.000 1.136 89 Y CA -2.551 55.450 58.100 -0.165 0.000 1.417 89 Y CB 0.975 39.116 38.460 -0.531 0.000 1.229 89 Y HN 0.057 nan 8.280 nan 0.000 0.532 90 P HA 0.065 nan 4.420 nan 0.000 0.219 90 P C 0.154 177.338 177.300 -0.193 0.000 1.832 90 P CA 0.114 63.017 63.100 -0.328 0.000 1.014 90 P CB -0.556 30.898 31.700 -0.410 0.000 1.939 91 F N 1.975 121.929 119.950 0.007 0.000 2.115 91 F HA -0.304 4.222 4.527 -0.003 0.000 0.300 91 F C 2.430 178.489 175.800 0.431 0.000 1.092 91 F CA 1.955 60.096 58.000 0.235 0.000 1.245 91 F CB -1.169 37.698 39.000 -0.221 0.000 0.995 91 F HN 0.238 nan 8.300 nan 0.000 0.481 92 N N 1.353 120.291 118.700 0.396 0.000 2.205 92 N HA -0.204 4.534 4.740 -0.003 0.000 0.186 92 N C 1.666 177.266 175.510 0.149 0.000 1.015 92 N CA 1.522 54.746 53.050 0.291 0.000 0.862 92 N CB -1.000 37.580 38.487 0.155 0.000 0.986 92 N HN 0.373 nan 8.380 nan 0.000 0.429 93 L N -0.804 120.387 121.223 -0.053 0.000 2.191 93 L HA -0.032 4.306 4.340 -0.003 0.000 0.212 93 L C 1.408 178.051 176.870 -0.378 0.000 1.103 93 L CA 1.045 55.684 54.840 -0.335 0.000 0.769 93 L CB -0.412 41.248 42.059 -0.666 0.000 0.908 93 L HN 0.016 nan 8.230 nan 0.000 0.438 94 F N -0.404 119.645 119.950 0.164 0.000 2.765 94 F HA 0.243 4.768 4.527 -0.003 0.000 0.302 94 F C 1.883 177.732 175.800 0.080 0.000 1.111 94 F CA 0.323 58.405 58.000 0.137 0.000 1.359 94 F CB -0.550 38.586 39.000 0.225 0.000 1.097 94 F HN 0.136 nan 8.300 nan 0.000 0.577 95 G N 1.054 109.991 108.800 0.228 0.000 2.614 95 G HA2 -0.402 3.557 3.960 -0.003 0.000 0.303 95 G HA3 -0.402 3.557 3.960 -0.003 0.000 0.303 95 G C 0.533 175.465 174.900 0.055 0.000 1.270 95 G CA 0.198 45.379 45.100 0.134 0.000 0.988 95 G HN 0.404 nan 8.290 nan 0.000 0.551 96 N N 0.741 119.431 118.700 -0.016 0.000 2.710 96 N HA -0.203 4.535 4.740 -0.003 0.000 0.249 96 N C 1.512 176.963 175.510 -0.099 0.000 1.059 96 N CA 2.532 55.527 53.050 -0.092 0.000 0.720 96 N CB -1.320 37.054 38.487 -0.188 0.000 0.983 96 N HN 2.464 nan 8.380 nan 0.000 0.544 97 G N -1.572 107.241 108.800 0.021 0.000 2.284 97 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.216 97 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.216 97 G C 0.457 175.524 174.900 0.278 0.000 1.009 97 G CA 0.238 45.396 45.100 0.097 0.000 0.625 97 G HN 0.297 nan 8.290 nan 0.000 0.501 98 W N 2.745 124.134 121.300 0.149 0.000 2.937 98 W HA 0.248 4.907 4.660 -0.003 0.000 0.245 98 W C 2.264 178.884 176.519 0.168 0.000 1.306 98 W CA 0.933 58.436 57.345 0.264 0.000 1.470 98 W CB -0.131 29.564 29.460 0.392 0.000 1.132 98 W HN 0.659 nan 8.180 nan 0.000 0.675 99 E N 1.718 122.081 120.200 0.271 0.000 2.409 99 E HA -0.208 4.141 4.350 -0.003 0.000 0.198 99 E C 1.504 178.133 176.600 0.047 0.000 1.024 99 E CA 1.222 57.708 56.400 0.143 0.000 0.861 99 E CB -0.632 29.117 29.700 0.081 0.000 0.788 99 E HN 0.436 nan 8.360 nan 0.000 0.521 100 K N 0.565 120.940 120.400 -0.042 0.000 2.280 100 K HA -0.131 4.187 4.320 -0.003 0.000 0.202 100 K C 1.022 177.473 176.600 -0.248 0.000 1.047 100 K CA 1.167 57.343 56.287 -0.186 0.000 0.942 100 K CB -0.361 31.971 32.500 -0.281 0.000 0.739 100 K HN 0.204 nan 8.250 nan 0.000 0.457 101 H N 0.559 119.667 119.070 0.064 0.000 2.519 101 H HA 0.164 4.718 4.556 -0.003 0.000 0.289 101 H C 0.282 175.635 175.328 0.043 0.000 1.040 101 H CA -0.248 55.815 56.048 0.026 0.000 1.165 101 H CB -0.215 29.531 29.762 -0.027 0.000 1.462 101 H HN 0.252 nan 8.280 nan 0.000 0.555 102 M N 3.672 123.335 119.600 0.105 0.000 2.261 102 M HA 0.050 4.528 4.480 -0.003 0.000 0.350 102 M C -2.090 174.242 176.300 0.053 0.000 1.343 102 M CA -0.980 54.360 55.300 0.066 0.000 1.003 102 M CB 0.581 33.198 32.600 0.028 0.000 1.848 102 M HN -0.063 nan 8.290 nan 0.000 0.456 103 P HA 0.233 nan 4.420 nan 0.000 0.276 103 P C -0.902 176.411 177.300 0.020 0.000 1.230 103 P CA -0.083 63.037 63.100 0.033 0.000 0.776 103 P CB 0.317 32.032 31.700 0.025 0.000 0.888 104 K N 2.916 123.327 120.400 0.019 0.000 2.380 104 K HA 0.072 4.390 4.320 -0.003 0.000 0.267 104 K C 1.512 178.121 176.600 0.015 0.000 0.990 104 K CA -0.097 56.198 56.287 0.014 0.000 0.946 104 K CB -0.805 31.703 32.500 0.012 0.000 0.937 104 K HN 0.526 nan 8.250 nan 0.000 0.491 105 L N 0.661 121.892 121.223 0.013 0.000 2.081 105 L HA -0.212 4.127 4.340 -0.003 0.000 0.212 105 L C 1.940 178.820 176.870 0.017 0.000 1.080 105 L CA 1.937 56.787 54.840 0.017 0.000 0.754 105 L CB -0.282 41.786 42.059 0.017 0.000 0.893 105 L HN 1.015 nan 8.230 nan 0.000 0.433 106 D N -1.264 119.145 120.400 0.014 0.000 2.336 106 D HA -0.123 4.516 4.640 -0.003 0.000 0.229 106 D C 1.548 177.857 176.300 0.014 0.000 1.061 106 D CA 0.364 54.372 54.000 0.014 0.000 0.875 106 D CB 0.049 40.855 40.800 0.011 0.000 0.904 106 D HN 0.413 nan 8.370 nan 0.000 0.525 107 Q N -0.271 119.539 119.800 0.017 0.000 2.319 107 Q HA 0.276 4.614 4.340 -0.003 0.000 0.209 107 Q C 0.432 176.445 176.000 0.021 0.000 0.884 107 Q CA -0.073 55.742 55.803 0.019 0.000 0.938 107 Q CB 1.063 29.815 28.738 0.023 0.000 1.098 107 Q HN 0.295 nan 8.270 nan 0.000 0.517 108 L N 1.936 123.171 121.223 0.021 0.000 2.375 108 L HA 0.335 4.674 4.340 -0.003 0.000 0.271 108 L C -2.139 174.743 176.870 0.019 0.000 1.107 108 L CA -2.254 52.599 54.840 0.022 0.000 0.806 108 L CB 0.449 42.522 42.059 0.023 0.000 1.146 108 L HN -0.140 nan 8.230 nan 0.000 0.447 109 P HA 0.095 nan 4.420 nan 0.000 0.264 109 P C -0.816 176.489 177.300 0.009 0.000 1.193 109 P CA 0.359 63.466 63.100 0.011 0.000 0.763 109 P CB 0.322 32.027 31.700 0.008 0.000 0.810 110 I N 3.969 124.542 120.570 0.006 0.000 2.371 110 I HA 0.184 4.352 4.170 -0.003 0.000 0.282 110 I C 1.188 177.304 176.117 -0.002 0.000 1.031 110 I CA -0.169 61.134 61.300 0.005 0.000 1.180 110 I CB 1.009 39.014 38.000 0.009 0.000 1.336 110 I HN 0.228 nan 8.210 nan 0.000 0.467 111 K N 3.913 124.308 120.400 -0.009 0.000 2.400 111 K HA 0.340 4.658 4.320 -0.003 0.000 0.194 111 K C 0.959 177.549 176.600 -0.017 0.000 1.033 111 K CA 0.278 56.555 56.287 -0.016 0.000 1.021 111 K CB 0.262 32.747 32.500 -0.025 0.000 0.808 111 K HN 0.863 nan 8.250 nan 0.000 0.505 112 G N 1.236 110.028 108.800 -0.013 0.000 2.466 112 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.316 112 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.316 112 G C -1.622 173.266 174.900 -0.020 0.000 1.270 112 G CA -0.879 44.214 45.100 -0.012 0.000 0.982 112 G HN 0.065 nan 8.290 nan 0.000 0.506 113 D N 0.189 120.578 120.400 -0.019 0.000 2.312 113 D HA 0.603 5.241 4.640 -0.003 0.000 0.248 113 D C 0.308 176.580 176.300 -0.047 0.000 1.086 113 D CA 0.345 54.328 54.000 -0.029 0.000 0.948 113 D CB 1.236 42.026 40.800 -0.016 0.000 1.162 113 D HN 0.403 nan 8.370 nan 0.000 0.446 114 T N 1.304 115.817 114.554 -0.068 0.000 2.758 114 T HA 0.531 4.879 4.350 -0.003 0.000 0.285 114 T C 0.174 174.836 174.700 -0.064 0.000 0.981 114 T CA -0.445 61.611 62.100 -0.073 0.000 0.965 114 T CB 0.321 69.129 68.868 -0.101 0.000 0.927 114 T HN 0.137 nan 8.240 nan 0.000 0.448 115 I N 4.647 125.183 120.570 -0.057 0.000 2.439 115 I HA 0.443 4.612 4.170 -0.003 0.000 0.283 115 I C -0.527 175.548 176.117 -0.069 0.000 1.023 115 I CA -0.664 60.602 61.300 -0.057 0.000 1.100 115 I CB 1.467 39.438 38.000 -0.047 0.000 1.238 115 I HN 0.451 nan 8.210 nan 0.000 0.445 116 I N 5.172 125.695 120.570 -0.078 0.000 2.354 116 I HA 0.412 4.580 4.170 -0.003 0.000 0.292 116 I C 1.107 177.143 176.117 -0.135 0.000 0.989 116 I CA -0.232 61.009 61.300 -0.098 0.000 1.188 116 I CB 1.650 39.600 38.000 -0.083 0.000 1.342 116 I HN 0.635 nan 8.210 nan 0.000 0.457 117 G N 4.961 113.655 108.800 -0.176 0.000 2.468 117 G HA2 0.152 4.110 3.960 -0.003 0.000 0.264 117 G HA3 0.152 4.110 3.960 -0.003 0.000 0.264 117 G C -0.324 174.351 174.900 -0.376 0.000 1.460 117 G CA -0.501 44.441 45.100 -0.263 0.000 1.060 117 G HN 0.674 nan 8.290 nan 0.000 0.543 118 N N -0.566 117.739 118.700 -0.658 0.000 2.487 118 N HA 0.392 5.130 4.740 -0.003 0.000 0.292 118 N C -0.495 174.500 175.510 -0.858 0.000 1.108 118 N CA -0.236 52.265 53.050 -0.916 0.000 0.956 118 N CB 1.488 38.837 38.487 -1.896 0.000 1.176 118 N HN 0.532 nan 8.380 nan 0.000 0.484 119 D N -0.049 120.077 120.400 -0.457 0.000 2.723 119 D HA -0.158 4.480 4.640 -0.003 0.000 0.236 119 D C -1.347 174.888 176.300 -0.109 0.000 1.138 119 D CA 0.462 54.376 54.000 -0.144 0.000 0.676 119 D CB -0.781 39.967 40.800 -0.087 0.000 1.069 119 D HN 0.171 nan 8.370 nan 0.000 0.430 120 V N 1.047 120.899 119.914 -0.103 0.000 2.427 120 V HA 0.443 4.561 4.120 -0.003 0.000 0.286 120 V C 0.239 176.407 176.094 0.124 0.000 1.034 120 V CA -0.734 61.542 62.300 -0.040 0.000 0.893 120 V CB 1.470 33.230 31.823 -0.106 0.000 0.982 120 V HN 0.328 nan 8.190 nan 0.000 0.452 121 W N 7.296 128.569 121.300 -0.046 0.000 2.294 121 W HA 0.586 5.244 4.660 -0.003 0.000 0.314 121 W C -0.995 175.501 176.519 -0.038 0.000 1.044 121 W CA -1.610 55.722 57.345 -0.022 0.000 1.284 121 W CB 0.768 30.240 29.460 0.019 0.000 1.231 121 W HN 0.286 nan 8.180 nan 0.000 0.419 122 I N 6.909 127.499 120.570 0.034 0.000 2.304 122 I HA 0.300 4.469 4.170 -0.003 0.000 0.291 122 I C 1.209 177.219 176.117 -0.178 0.000 1.018 122 I CA -0.500 60.715 61.300 -0.142 0.000 1.260 122 I CB 0.021 37.996 38.000 -0.041 0.000 1.390 122 I HN 0.568 nan 8.210 nan 0.000 0.475 123 G N 5.274 113.830 108.800 -0.406 0.000 2.651 123 G HA2 0.128 4.086 3.960 -0.003 0.000 0.260 123 G HA3 0.128 4.086 3.960 -0.003 0.000 0.260 123 G C 0.069 174.945 174.900 -0.039 0.000 1.216 123 G CA -0.615 44.328 45.100 -0.263 0.000 0.913 123 G HN 0.688 nan 8.290 nan 0.000 0.535 124 K N 0.041 120.460 120.400 0.032 0.000 2.511 124 K HA -0.032 4.286 4.320 -0.003 0.000 0.280 124 K C -0.130 176.487 176.600 0.029 0.000 1.008 124 K CA 0.702 57.022 56.287 0.056 0.000 1.050 124 K CB 0.108 32.644 32.500 0.061 0.000 0.889 124 K HN 0.482 nan 8.250 nan 0.000 0.484 125 D N 0.870 121.303 120.400 0.056 0.000 3.059 125 D HA -0.164 4.474 4.640 -0.003 0.000 0.220 125 D C -0.415 175.895 176.300 0.017 0.000 1.169 125 D CA 0.812 54.837 54.000 0.042 0.000 0.902 125 D CB -1.254 39.564 40.800 0.029 0.000 1.116 125 D HN 0.270 nan 8.370 nan 0.000 0.417 126 V N 0.440 120.359 119.914 0.007 0.000 2.763 126 V HA 0.122 4.240 4.120 -0.003 0.000 0.306 126 V C 1.046 177.140 176.094 0.001 0.000 1.059 126 V CA -0.106 62.186 62.300 -0.015 0.000 1.138 126 V CB 1.684 33.484 31.823 -0.039 0.000 0.940 126 V HN -0.027 nan 8.190 nan 0.000 0.489 127 V N 5.636 125.542 119.914 -0.013 0.000 2.417 127 V HA 0.429 4.547 4.120 -0.003 0.000 0.291 127 V C -0.140 175.940 176.094 -0.024 0.000 1.024 127 V CA -0.586 61.707 62.300 -0.012 0.000 0.861 127 V CB 1.619 33.436 31.823 -0.010 0.000 0.985 127 V HN 0.547 nan 8.190 nan 0.000 0.436 128 I N 5.828 126.382 120.570 -0.025 0.000 2.312 128 I HA 0.402 4.570 4.170 -0.003 0.000 0.290 128 I C 0.185 176.277 176.117 -0.041 0.000 1.008 128 I CA -0.311 60.967 61.300 -0.036 0.000 1.226 128 I CB 1.395 39.373 38.000 -0.037 0.000 1.371 128 I HN 0.466 nan 8.210 nan 0.000 0.468 129 M N 7.650 127.225 119.600 -0.042 0.000 2.245 129 M HA 0.434 4.912 4.480 -0.003 0.000 0.292 129 M C -2.187 174.082 176.300 -0.053 0.000 1.176 129 M CA -2.469 52.805 55.300 -0.044 0.000 1.035 129 M CB -0.135 32.440 32.600 -0.041 0.000 1.440 129 M HN 0.116 nan 8.290 nan 0.000 0.494 130 P HA 0.206 nan 4.420 nan 0.000 0.268 130 P C 0.503 177.772 177.300 -0.051 0.000 1.205 130 P CA 0.685 63.748 63.100 -0.061 0.000 0.771 130 P CB 0.323 31.988 31.700 -0.058 0.000 0.858 131 G N 0.858 109.625 108.800 -0.054 0.000 2.136 131 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.242 131 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.242 131 G C 0.016 174.892 174.900 -0.040 0.000 0.989 131 G CA -0.310 44.764 45.100 -0.042 0.000 0.682 131 G HN 0.527 nan 8.290 nan 0.000 0.522 132 V N 1.390 121.276 119.914 -0.047 0.000 2.509 132 V HA 0.559 4.678 4.120 -0.003 0.000 0.284 132 V C 0.092 176.159 176.094 -0.046 0.000 1.047 132 V CA -0.562 61.712 62.300 -0.044 0.000 0.952 132 V CB 1.694 33.488 31.823 -0.048 0.000 0.988 132 V HN 0.242 nan 8.190 nan 0.000 0.469 133 K N 5.767 126.142 120.400 -0.042 0.000 2.206 133 K HA 0.626 4.945 4.320 -0.003 0.000 0.264 133 K C -0.915 175.653 176.600 -0.052 0.000 0.967 133 K CA -0.320 55.940 56.287 -0.046 0.000 0.844 133 K CB 2.133 34.612 32.500 -0.035 0.000 1.099 133 K HN 0.472 nan 8.250 nan 0.000 0.441 134 I N 1.530 122.060 120.570 -0.067 0.000 2.418 134 I HA 0.261 4.429 4.170 -0.003 0.000 0.287 134 I C 0.783 176.840 176.117 -0.101 0.000 1.008 134 I CA -0.895 60.357 61.300 -0.079 0.000 1.104 134 I CB 2.039 39.987 38.000 -0.087 0.000 1.264 134 I HN 0.596 nan 8.210 nan 0.000 0.438 135 G N 4.042 112.785 108.800 -0.094 0.000 2.606 135 G HA2 0.132 4.091 3.960 -0.003 0.000 0.252 135 G HA3 0.132 4.091 3.960 -0.003 0.000 0.252 135 G C -0.272 174.506 174.900 -0.203 0.000 1.206 135 G CA -0.473 44.563 45.100 -0.106 0.000 0.861 135 G HN 0.570 nan 8.290 nan 0.000 0.561 136 D N -0.255 119.995 120.400 -0.251 0.000 2.571 136 D HA 0.256 4.894 4.640 -0.003 0.000 0.231 136 D C 1.489 177.374 176.300 -0.692 0.000 1.133 136 D CA 1.803 55.518 54.000 -0.475 0.000 0.862 136 D CB 0.770 41.343 40.800 -0.380 0.000 1.179 136 D HN 0.899 nan 8.370 nan 0.000 0.474 137 G N 0.885 109.232 108.800 -0.754 0.000 2.184 137 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.264 137 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.264 137 G C 0.566 175.190 174.900 -0.460 0.000 0.975 137 G CA 0.475 45.016 45.100 -0.932 0.000 0.642 137 G HN 0.898 nan 8.290 nan 0.000 0.536 138 A N -0.343 122.294 122.820 -0.305 0.000 2.466 138 A HA 0.644 4.962 4.320 -0.003 0.000 0.238 138 A C 0.404 177.952 177.584 -0.060 0.000 1.074 138 A CA 0.479 52.433 52.037 -0.139 0.000 0.774 138 A CB 0.311 19.236 19.000 -0.125 0.000 1.015 138 A HN 0.871 nan 8.150 nan 0.000 0.498 139 I N 1.690 122.227 120.570 -0.055 0.000 2.436 139 I HA 0.309 4.478 4.170 -0.003 0.000 0.289 139 I C -0.908 175.090 176.117 -0.199 0.000 1.010 139 I CA -0.658 60.587 61.300 -0.091 0.000 1.098 139 I CB 2.031 40.014 38.000 -0.027 0.000 1.266 139 I HN 0.272 nan 8.210 nan 0.000 0.434 140 V N 5.907 125.645 119.914 -0.293 0.000 2.347 140 V HA 0.463 4.581 4.120 -0.003 0.000 0.280 140 V C 0.675 176.541 176.094 -0.380 0.000 1.021 140 V CA -0.718 61.422 62.300 -0.267 0.000 0.847 140 V CB 1.326 33.033 31.823 -0.194 0.000 0.990 140 V HN 0.851 nan 8.190 nan 0.000 0.444 141 A N 4.392 127.033 122.820 -0.298 0.000 2.520 141 A HA 0.589 4.907 4.320 -0.003 0.000 0.235 141 A C 1.018 178.458 177.584 -0.240 0.000 1.065 141 A CA 0.417 52.276 52.037 -0.296 0.000 0.764 141 A CB 0.123 19.014 19.000 -0.180 0.000 1.002 141 A HN 1.547 nan 8.150 nan 0.000 0.502 142 A N 2.631 125.317 122.820 -0.223 0.000 2.587 142 A HA 0.286 4.604 4.320 -0.003 0.000 0.235 142 A C 1.099 178.634 177.584 -0.081 0.000 1.044 142 A CA 0.756 52.720 52.037 -0.122 0.000 0.754 142 A CB -0.411 18.550 19.000 -0.065 0.000 0.968 142 A HN 1.396 nan 8.150 nan 0.000 0.509 143 N N -0.370 118.297 118.700 -0.054 0.000 2.965 143 N HA -0.153 4.585 4.740 -0.003 0.000 0.232 143 N C -0.014 175.470 175.510 -0.043 0.000 0.913 143 N CA 1.179 54.208 53.050 -0.036 0.000 0.981 143 N CB -1.662 36.810 38.487 -0.026 0.000 1.077 143 N HN 0.654 nan 8.380 nan 0.000 0.589 144 S N 0.701 116.363 115.700 -0.062 0.000 2.572 144 S HA 0.314 4.783 4.470 -0.003 0.000 0.279 144 S C 0.650 175.222 174.600 -0.047 0.000 1.341 144 S CA -0.244 57.919 58.200 -0.061 0.000 1.043 144 S CB 2.076 65.226 63.200 -0.084 0.000 0.887 144 S HN 0.139 nan 8.310 nan 0.000 0.516 145 V N 3.794 123.683 119.914 -0.042 0.000 2.350 145 V HA 0.265 4.383 4.120 -0.003 0.000 0.285 145 V C -0.380 175.690 176.094 -0.040 0.000 1.014 145 V CA -0.659 61.620 62.300 -0.036 0.000 0.831 145 V CB 1.400 33.206 31.823 -0.029 0.000 1.000 145 V HN 0.674 nan 8.190 nan 0.000 0.433 146 V N 6.489 126.378 119.914 -0.042 0.000 2.348 146 V HA 0.195 4.314 4.120 -0.003 0.000 0.270 146 V C 0.866 176.936 176.094 -0.041 0.000 1.037 146 V CA 0.095 62.368 62.300 -0.045 0.000 0.872 146 V CB 1.261 33.053 31.823 -0.051 0.000 1.002 146 V HN 0.792 nan 8.190 nan 0.000 0.464 147 V N 1.967 121.858 119.914 -0.038 0.000 3.570 147 V HA 0.353 4.471 4.120 -0.003 0.000 0.257 147 V C 0.606 176.680 176.094 -0.033 0.000 1.272 147 V CA 0.331 62.610 62.300 -0.036 0.000 1.079 147 V CB -0.289 31.515 31.823 -0.033 0.000 0.829 147 V HN 0.791 nan 8.190 nan 0.000 0.454 148 K N -0.107 120.273 120.400 -0.033 0.000 2.378 148 K HA 0.546 4.864 4.320 -0.003 0.000 0.244 148 K C -1.425 175.156 176.600 -0.032 0.000 1.039 148 K CA -0.830 55.440 56.287 -0.029 0.000 0.863 148 K CB 1.383 33.868 32.500 -0.025 0.000 1.326 148 K HN -0.013 nan 8.250 nan 0.000 0.460 149 D N 0.690 121.074 120.400 -0.028 0.000 2.368 149 D HA 0.242 4.880 4.640 -0.003 0.000 0.240 149 D C -0.226 176.055 176.300 -0.030 0.000 1.169 149 D CA 0.198 54.180 54.000 -0.030 0.000 0.906 149 D CB 0.523 41.309 40.800 -0.023 0.000 1.187 149 D HN 0.366 nan 8.370 nan 0.000 0.435 150 I N 0.942 121.490 120.570 -0.036 0.000 2.498 150 I HA 0.413 4.582 4.170 -0.003 0.000 0.290 150 I C 0.219 176.318 176.117 -0.030 0.000 1.032 150 I CA -0.957 60.322 61.300 -0.036 0.000 1.073 150 I CB 1.862 39.831 38.000 -0.051 0.000 1.251 150 I HN 0.303 nan 8.210 nan 0.000 0.426 151 A N 7.688 130.501 122.820 -0.012 0.000 2.296 151 A HA 0.638 4.956 4.320 -0.003 0.000 0.264 151 A C -2.484 175.107 177.584 0.011 0.000 1.097 151 A CA -1.276 50.765 52.037 0.008 0.000 0.811 151 A CB -0.359 18.658 19.000 0.028 0.000 1.072 151 A HN 0.396 nan 8.150 nan 0.000 0.495 152 P HA 0.185 nan 4.420 nan 0.000 0.268 152 P C -0.734 176.663 177.300 0.163 0.000 1.205 152 P CA 0.652 63.783 63.100 0.051 0.000 0.771 152 P CB -0.146 31.650 31.700 0.159 0.000 0.858 153 Y N -1.666 118.672 120.300 0.063 0.000 4.079 153 Y HA -0.222 4.326 4.550 -0.003 0.000 0.223 153 Y C 0.627 176.523 175.900 -0.007 0.000 1.155 153 Y CA 0.306 58.449 58.100 0.071 0.000 1.805 153 Y CB -1.667 36.898 38.460 0.175 0.000 1.571 153 Y HN 0.354 nan 8.280 nan 0.000 0.654 154 M N 0.514 120.145 119.600 0.052 0.000 2.363 154 M HA 0.358 4.836 4.480 -0.003 0.000 0.343 154 M C -0.097 176.182 176.300 -0.034 0.000 1.165 154 M CA -0.918 54.386 55.300 0.007 0.000 1.046 154 M CB 1.352 33.951 32.600 -0.000 0.000 1.648 154 M HN 0.212 nan 8.290 nan 0.000 0.452 155 L N 3.261 124.455 121.223 -0.048 0.000 2.331 155 L HA 0.667 5.005 4.340 -0.003 0.000 0.278 155 L C -0.626 176.204 176.870 -0.067 0.000 1.106 155 L CA 0.152 54.951 54.840 -0.067 0.000 0.824 155 L CB 0.588 42.607 42.059 -0.066 0.000 1.142 155 L HN 0.780 nan 8.230 nan 0.000 0.443 156 A N 3.334 126.101 122.820 -0.088 0.000 2.435 156 A HA 0.963 5.281 4.320 -0.003 0.000 0.304 156 A C -0.416 177.109 177.584 -0.098 0.000 1.064 156 A CA 0.048 52.037 52.037 -0.080 0.000 0.727 156 A CB 1.605 20.561 19.000 -0.073 0.000 1.284 156 A HN 1.075 nan 8.150 nan 0.000 0.415 157 G N -0.916 107.837 108.800 -0.079 0.000 2.677 157 G HA2 0.894 4.852 3.960 -0.003 0.000 0.291 157 G HA3 0.894 4.852 3.960 -0.003 0.000 0.291 157 G C -0.164 174.700 174.900 -0.060 0.000 1.435 157 G CA 0.155 45.207 45.100 -0.081 0.000 0.826 157 G HN 2.517 nan 8.290 nan 0.000 0.491 158 G N -0.235 108.530 108.800 -0.057 0.000 2.479 158 G HA2 0.370 4.328 3.960 -0.003 0.000 0.686 158 G HA3 0.370 4.328 3.960 -0.003 0.000 0.686 158 G C -1.245 173.631 174.900 -0.040 0.000 1.295 158 G CA -0.156 44.918 45.100 -0.043 0.000 0.922 158 G HN 1.628 nan 8.290 nan 0.000 0.582 159 N N 1.194 119.875 118.700 -0.032 0.000 2.576 159 N HA 0.617 5.355 4.740 -0.003 0.000 0.269 159 N C -1.834 173.660 175.510 -0.026 0.000 1.058 159 N CA -1.228 51.804 53.050 -0.029 0.000 0.860 159 N CB 1.497 39.969 38.487 -0.026 0.000 1.249 159 N HN 0.671 nan 8.380 nan 0.000 0.525 160 P HA 0.372 nan 4.420 nan 0.000 0.277 160 P C -0.694 176.586 177.300 -0.033 0.000 1.240 160 P CA -0.614 62.468 63.100 -0.030 0.000 0.798 160 P CB 0.922 32.606 31.700 -0.028 0.000 0.979 161 A N 2.757 125.554 122.820 -0.038 0.000 2.492 161 A HA 0.206 4.524 4.320 -0.003 0.000 0.254 161 A C 0.117 177.678 177.584 -0.039 0.000 1.091 161 A CA -0.104 51.907 52.037 -0.044 0.000 0.768 161 A CB -0.900 18.068 19.000 -0.053 0.000 1.028 161 A HN 0.687 nan 8.150 nan 0.000 0.498 162 N N 1.050 119.727 118.700 -0.038 0.000 2.335 162 N HA 0.377 5.115 4.740 -0.003 0.000 0.304 162 N C -1.031 174.457 175.510 -0.036 0.000 1.135 162 N CA -0.698 52.332 53.050 -0.033 0.000 0.817 162 N CB 1.315 39.787 38.487 -0.026 0.000 1.294 162 N HN 0.731 nan 8.380 nan 0.000 0.497 163 E N 0.966 121.149 120.200 -0.030 0.000 2.366 163 E HA 0.043 4.392 4.350 -0.003 0.000 0.266 163 E C 0.319 176.904 176.600 -0.026 0.000 1.015 163 E CA 0.241 56.624 56.400 -0.028 0.000 0.906 163 E CB 0.870 30.559 29.700 -0.018 0.000 0.979 163 E HN 0.489 nan 8.360 nan 0.000 0.443 164 I N 2.173 122.724 120.570 -0.031 0.000 2.681 164 I HA 0.085 4.253 4.170 -0.003 0.000 0.247 164 I C 0.911 177.014 176.117 -0.022 0.000 1.091 164 I CA 0.645 61.928 61.300 -0.028 0.000 1.442 164 I CB 0.266 38.244 38.000 -0.037 0.000 1.219 164 I HN 0.403 nan 8.210 nan 0.000 0.451 165 K N 0.942 121.327 120.400 -0.026 0.000 2.575 165 K HA 0.506 4.824 4.320 -0.003 0.000 0.279 165 K C -0.925 175.661 176.600 -0.023 0.000 0.969 165 K CA -0.698 55.577 56.287 -0.021 0.000 0.868 165 K CB 0.657 33.142 32.500 -0.025 0.000 1.457 165 K HN 0.084 nan 8.250 nan 0.000 0.426 166 Q N 1.110 120.905 119.800 -0.009 0.000 2.337 166 Q HA 0.172 4.511 4.340 -0.003 0.000 0.270 166 Q C 0.747 176.705 176.000 -0.071 0.000 1.002 166 Q CA -0.120 55.680 55.803 -0.005 0.000 0.888 166 Q CB 0.872 29.629 28.738 0.032 0.000 1.222 166 Q HN 0.600 nan 8.270 nan 0.000 0.400 167 R N 1.235 121.642 120.500 -0.156 0.000 2.092 167 R HA -0.021 4.318 4.340 -0.003 0.000 0.231 167 R C -0.094 175.847 176.300 -0.598 0.000 1.119 167 R CA 1.051 56.862 56.100 -0.482 0.000 0.970 167 R CB 0.250 30.077 30.300 -0.787 0.000 0.864 167 R HN 0.368 nan 8.270 nan 0.000 0.440 168 F N -0.322 119.664 119.950 0.061 0.000 2.643 168 F HA 0.165 4.690 4.527 -0.002 0.000 0.314 168 F C -0.449 175.353 175.800 0.003 0.000 1.096 168 F CA -2.504 55.504 58.000 0.013 0.000 0.953 168 F CB 0.847 39.821 39.000 -0.043 0.000 1.345 168 F HN -0.055 nan 8.300 nan 0.000 0.468 169 D N -0.016 120.505 120.400 0.201 0.000 2.368 169 D HA 0.073 4.712 4.640 -0.003 0.000 0.240 169 D C 0.739 177.090 176.300 0.084 0.000 1.169 169 D CA -0.319 53.744 54.000 0.104 0.000 0.906 169 D CB 0.735 41.577 40.800 0.071 0.000 1.187 169 D HN 0.359 nan 8.370 nan 0.000 0.435 170 Q N 0.168 120.003 119.800 0.059 0.000 2.170 170 Q HA -0.151 4.187 4.340 -0.003 0.000 0.203 170 Q C 1.100 177.119 176.000 0.030 0.000 0.976 170 Q CA 1.242 57.075 55.803 0.051 0.000 0.858 170 Q CB -0.111 28.653 28.738 0.043 0.000 0.907 170 Q HN 0.603 nan 8.270 nan 0.000 0.433 171 D N -0.559 119.853 120.400 0.020 0.000 2.117 171 D HA -0.097 4.542 4.640 -0.003 0.000 0.198 171 D C 1.711 177.997 176.300 -0.023 0.000 0.982 171 D CA 1.282 55.283 54.000 0.002 0.000 0.828 171 D CB 0.042 40.843 40.800 0.001 0.000 0.967 171 D HN 0.216 nan 8.370 nan 0.000 0.464 172 T N 1.500 116.034 114.554 -0.034 0.000 2.708 172 T HA -0.084 4.265 4.350 -0.003 0.000 0.266 172 T C 2.261 176.874 174.700 -0.144 0.000 1.037 172 T CA 0.556 62.593 62.100 -0.104 0.000 1.146 172 T CB -0.157 68.635 68.868 -0.126 0.000 0.865 172 T HN 0.148 nan 8.240 nan 0.000 0.435 173 I N 1.610 122.129 120.570 -0.085 0.000 2.163 173 I HA -0.218 3.950 4.170 -0.003 0.000 0.243 173 I C 2.391 178.480 176.117 -0.048 0.000 1.085 173 I CA 1.056 62.279 61.300 -0.130 0.000 1.347 173 I CB -0.461 37.555 38.000 0.028 0.000 1.044 173 I HN 0.186 nan 8.210 nan 0.000 0.408 174 N N 0.767 119.466 118.700 -0.001 0.000 2.104 174 N HA -0.203 4.535 4.740 -0.003 0.000 0.190 174 N C 1.845 177.358 175.510 0.005 0.000 1.024 174 N CA 1.284 54.347 53.050 0.022 0.000 0.853 174 N CB -0.346 38.154 38.487 0.021 0.000 1.008 174 N HN 0.489 nan 8.380 nan 0.000 0.424 175 Q N 0.214 119.998 119.800 -0.027 0.000 2.079 175 Q HA 0.019 4.358 4.340 -0.003 0.000 0.200 175 Q C 2.196 178.172 176.000 -0.040 0.000 0.974 175 Q CA 0.749 56.533 55.803 -0.031 0.000 0.840 175 Q CB -0.107 28.603 28.738 -0.046 0.000 0.898 175 Q HN 0.350 nan 8.270 nan 0.000 0.430 176 L N 0.336 121.515 121.223 -0.073 0.000 2.046 176 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 176 L C 2.218 179.097 176.870 0.016 0.000 1.077 176 L CA 0.934 55.743 54.840 -0.051 0.000 0.747 176 L CB -0.280 41.700 42.059 -0.132 0.000 0.896 176 L HN 0.260 nan 8.230 nan 0.000 0.432 177 L N -0.629 120.662 121.223 0.113 0.000 2.291 177 L HA -0.180 4.159 4.340 -0.003 0.000 0.214 177 L C 2.093 178.999 176.870 0.061 0.000 1.120 177 L CA 0.736 55.684 54.840 0.180 0.000 0.799 177 L CB -0.427 41.760 42.059 0.214 0.000 0.925 177 L HN 0.295 nan 8.230 nan 0.000 0.446 178 D N 0.875 121.287 120.400 0.019 0.000 2.123 178 D HA -0.172 4.466 4.640 -0.003 0.000 0.200 178 D C 2.082 178.365 176.300 -0.029 0.000 0.976 178 D CA 1.269 55.273 54.000 0.007 0.000 0.831 178 D CB 0.094 40.903 40.800 0.014 0.000 0.974 178 D HN 0.445 nan 8.370 nan 0.000 0.469 179 I N -2.371 118.156 120.570 -0.071 0.000 2.716 179 I HA 0.094 4.263 4.170 -0.003 0.000 0.259 179 I C 0.077 176.021 176.117 -0.289 0.000 1.172 179 I CA 0.136 61.404 61.300 -0.053 0.000 1.478 179 I CB -0.402 37.623 38.000 0.042 0.000 1.104 179 I HN -0.209 nan 8.210 nan 0.000 0.439 180 K N 2.624 122.635 120.400 -0.647 0.000 4.040 180 K HA -0.196 4.122 4.320 -0.003 0.000 0.279 180 K C 0.707 176.333 176.600 -1.624 0.000 0.890 180 K CA 0.762 56.218 56.287 -1.385 0.000 0.782 180 K CB -1.262 30.811 32.500 -0.711 0.000 1.613 180 K HN 0.840 nan 8.250 nan 0.000 0.440 181 W N 0.288 120.538 121.300 -1.751 0.000 2.350 181 W HA -0.227 4.431 4.660 -0.003 0.000 0.289 181 W C 1.147 176.962 176.519 -1.173 0.000 1.215 181 W CA 1.325 57.424 57.345 -2.076 0.000 1.236 181 W CB -1.147 27.288 29.460 -1.708 0.000 1.130 181 W HN 0.598 nan 8.180 nan 0.000 0.541 182 W N 1.866 122.514 121.300 -1.087 0.000 2.611 182 W HA 0.028 4.687 4.660 -0.002 0.000 0.251 182 W C 1.126 177.569 176.519 -0.126 0.000 1.265 182 W CA 0.957 57.852 57.345 -0.750 0.000 1.295 182 W CB -1.759 27.181 29.460 -0.868 0.000 1.129 182 W HN -0.239 nan 8.180 nan 0.000 0.630 183 N N -0.659 117.931 118.700 -0.183 0.000 2.280 183 N HA -0.015 4.723 4.740 -0.003 0.000 0.192 183 N C -0.022 175.620 175.510 0.221 0.000 1.109 183 N CA -0.018 53.085 53.050 0.087 0.000 0.855 183 N CB -0.349 38.163 38.487 0.043 0.000 0.974 183 N HN -0.002 nan 8.380 nan 0.000 0.482 184 W N 2.200 123.529 121.300 0.048 0.000 2.112 184 W HA 0.230 4.889 4.660 -0.001 0.000 0.349 184 W C -1.804 174.780 176.519 0.108 0.000 1.289 184 W CA -2.077 55.306 57.345 0.063 0.000 1.256 184 W CB -1.038 28.462 29.460 0.067 0.000 1.148 184 W HN -0.077 nan 8.180 nan 0.000 0.590 185 P HA -0.072 nan 4.420 nan 0.000 0.266 185 P C 1.072 178.512 177.300 0.234 0.000 1.195 185 P CA 0.010 63.235 63.100 0.210 0.000 0.768 185 P CB 0.518 32.285 31.700 0.112 0.000 0.838 186 I N 3.284 123.988 120.570 0.223 0.000 2.335 186 I HA -0.252 3.916 4.170 -0.003 0.000 0.251 186 I C 1.708 177.919 176.117 0.156 0.000 1.129 186 I CA 1.742 63.175 61.300 0.222 0.000 1.402 186 I CB -0.541 37.601 38.000 0.238 0.000 1.069 186 I HN 0.430 nan 8.210 nan 0.000 0.424 187 D N 0.445 120.915 120.400 0.117 0.000 2.144 187 D HA -0.222 4.417 4.640 -0.003 0.000 0.199 187 D C 2.012 178.345 176.300 0.055 0.000 0.984 187 D CA 1.376 55.419 54.000 0.072 0.000 0.834 187 D CB -0.427 40.401 40.800 0.047 0.000 0.955 187 D HN 0.308 nan 8.370 nan 0.000 0.465 188 I N 1.343 121.951 120.570 0.063 0.000 2.286 188 I HA -0.127 4.041 4.170 -0.003 0.000 0.245 188 I C 2.807 179.015 176.117 0.152 0.000 1.104 188 I CA 0.319 61.631 61.300 0.019 0.000 1.397 188 I CB -0.879 37.058 38.000 -0.106 0.000 1.072 188 I HN 0.051 nan 8.210 nan 0.000 0.417 189 I N 1.120 121.858 120.570 0.281 0.000 2.163 189 I HA -0.345 3.823 4.170 -0.003 0.000 0.243 189 I C 2.237 178.404 176.117 0.083 0.000 1.085 189 I CA 1.381 62.833 61.300 0.254 0.000 1.347 189 I CB -0.546 37.580 38.000 0.210 0.000 1.044 189 I HN 0.273 nan 8.210 nan 0.000 0.408 190 N N 0.892 119.632 118.700 0.067 0.000 2.205 190 N HA -0.189 4.549 4.740 -0.003 0.000 0.186 190 N C 1.591 177.104 175.510 0.005 0.000 1.015 190 N CA 1.270 54.335 53.050 0.025 0.000 0.862 190 N CB -0.253 38.258 38.487 0.039 0.000 0.986 190 N HN 0.478 nan 8.380 nan 0.000 0.429 191 E N -0.215 119.992 120.200 0.011 0.000 2.482 191 E HA 0.066 4.414 4.350 -0.003 0.000 0.196 191 E C 0.285 176.874 176.600 -0.018 0.000 1.047 191 E CA 0.320 56.714 56.400 -0.011 0.000 0.869 191 E CB 0.160 29.845 29.700 -0.025 0.000 0.836 191 E HN 0.305 nan 8.360 nan 0.000 0.520 192 N N -0.137 118.560 118.700 -0.005 0.000 2.240 192 N HA 0.162 4.900 4.740 -0.003 0.000 0.240 192 N C 1.007 176.458 175.510 -0.099 0.000 1.277 192 N CA 0.035 53.079 53.050 -0.010 0.000 0.873 192 N CB 0.763 39.319 38.487 0.116 0.000 1.222 192 N HN 0.112 nan 8.380 nan 0.000 0.507 193 I N 0.711 121.206 120.570 -0.126 0.000 2.286 193 I HA -0.222 3.947 4.170 -0.003 0.000 0.248 193 I C 1.593 177.590 176.117 -0.200 0.000 1.115 193 I CA 1.213 62.385 61.300 -0.214 0.000 1.392 193 I CB 0.119 38.023 38.000 -0.158 0.000 1.065 193 I HN -0.059 nan 8.210 nan 0.000 0.418 194 D N 1.131 121.454 120.400 -0.130 0.000 2.178 194 D HA -0.153 4.485 4.640 -0.003 0.000 0.202 194 D C 2.378 178.603 176.300 -0.125 0.000 0.974 194 D CA 1.574 55.508 54.000 -0.110 0.000 0.841 194 D CB 0.042 40.797 40.800 -0.074 0.000 0.953 194 D HN 0.355 nan 8.370 nan 0.000 0.478 195 K N 0.590 120.911 120.400 -0.132 0.000 2.167 195 K HA 0.036 4.354 4.320 -0.003 0.000 0.203 195 K C 2.136 178.608 176.600 -0.214 0.000 1.052 195 K CA 0.420 56.628 56.287 -0.133 0.000 0.956 195 K CB -0.817 31.633 32.500 -0.083 0.000 0.735 195 K HN 0.145 nan 8.250 nan 0.000 0.451 196 I N 0.607 120.975 120.570 -0.337 0.000 2.286 196 I HA -0.184 3.985 4.170 -0.003 0.000 0.248 196 I C 2.324 178.204 176.117 -0.396 0.000 1.115 196 I CA 1.019 61.971 61.300 -0.581 0.000 1.392 196 I CB -0.010 37.352 38.000 -1.063 0.000 1.065 196 I HN 0.189 nan 8.210 nan 0.000 0.418 197 L N 0.523 121.581 121.223 -0.276 0.000 2.291 197 L HA -0.143 4.195 4.340 -0.003 0.000 0.214 197 L C 1.428 178.242 176.870 -0.094 0.000 1.120 197 L CA 0.909 55.655 54.840 -0.156 0.000 0.799 197 L CB -0.417 41.567 42.059 -0.125 0.000 0.925 197 L HN 0.424 nan 8.230 nan 0.000 0.446 198 D N -3.483 116.849 120.400 -0.112 0.000 2.431 198 D HA -0.016 4.622 4.640 -0.003 0.000 0.213 198 D C 0.593 176.817 176.300 -0.126 0.000 1.130 198 D CA -0.214 53.736 54.000 -0.084 0.000 0.834 198 D CB -0.027 40.734 40.800 -0.065 0.000 0.985 198 D HN -0.050 nan 8.370 nan 0.000 0.504 199 N N -0.495 118.099 118.700 -0.176 0.000 2.900 199 N HA -0.231 4.507 4.740 -0.003 0.000 0.240 199 N C 0.920 176.323 175.510 -0.178 0.000 0.953 199 N CA 1.289 54.197 53.050 -0.236 0.000 0.950 199 N CB -1.806 36.446 38.487 -0.392 0.000 1.102 199 N HN 0.410 nan 8.380 nan 0.000 0.593 200 S N -0.846 114.776 115.700 -0.131 0.000 2.603 200 S HA 0.051 4.519 4.470 -0.003 0.000 0.229 200 S C 1.759 176.314 174.600 -0.074 0.000 0.972 200 S CA 0.569 58.714 58.200 -0.093 0.000 0.935 200 S CB -0.050 63.107 63.200 -0.072 0.000 0.769 200 S HN 0.333 nan 8.310 nan 0.000 0.536 201 I N 2.998 123.514 120.570 -0.089 0.000 2.335 201 I HA -0.144 4.024 4.170 -0.003 0.000 0.251 201 I C 1.964 178.083 176.117 0.004 0.000 1.129 201 I CA 1.058 62.339 61.300 -0.031 0.000 1.402 201 I CB -0.359 37.589 38.000 -0.087 0.000 1.069 201 I HN 0.633 nan 8.210 nan 0.000 0.424 202 I N -1.912 118.631 120.570 -0.046 0.000 3.111 202 I HA 0.090 4.258 4.170 -0.003 0.000 0.272 202 I C 1.560 177.663 176.117 -0.023 0.000 1.268 202 I CA 0.282 61.563 61.300 -0.032 0.000 1.467 202 I CB -0.943 37.012 38.000 -0.075 0.000 1.087 202 I HN 0.084 nan 8.210 nan 0.000 0.467 203 R N 0.000 120.482 120.500 -0.030 0.000 2.786 203 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 203 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 203 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535