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 3pgc_1_E DATA FIRST_RESID 2 DATA SEQUENCE DTRPRFLWQL KFEcHFFNGT ERVRLLERCI YNQEESVRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYW NSQKDLLEQR RAAVDTYcRH NYGVGESFTV QRRVEPKVTV DATA SEQUENCE YPSXXXXXXX XNLLVcSVSG FYPGSIEVRW FRNGQEEKAG VVSTGLIQNG DATA SEQUENCE DWTFQTLVML ETVPRSGEVY TcQVEHPSVT SPLTVEWR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.288 176.300 -0.020 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 3 T N -0.767 113.775 114.554 -0.021 0.000 3.016 3 T HA 0.285 4.633 4.350 -0.004 0.000 0.271 3 T C 0.817 175.495 174.700 -0.036 0.000 0.968 3 T CA -0.233 61.850 62.100 -0.027 0.000 0.891 3 T CB 0.256 69.113 68.868 -0.018 0.000 1.149 3 T HN 0.272 nan 8.240 nan 0.000 0.524 4 R N 2.590 123.070 120.500 -0.032 0.000 2.619 4 R HA 0.212 4.549 4.340 -0.004 0.000 0.268 4 R C -2.504 173.739 176.300 -0.094 0.000 0.990 4 R CA -0.802 55.274 56.100 -0.040 0.000 1.092 4 R CB -0.400 29.887 30.300 -0.022 0.000 0.935 4 R HN 0.297 nan 8.270 nan 0.000 0.415 5 P HA 0.141 nan 4.420 nan 0.000 0.275 5 P C -0.705 176.271 177.300 -0.540 0.000 1.227 5 P CA -0.102 62.822 63.100 -0.293 0.000 0.781 5 P CB 0.748 32.300 31.700 -0.246 0.000 0.906 6 R N 2.094 122.218 120.500 -0.627 0.000 2.604 6 R HA 0.609 4.947 4.340 -0.004 0.000 0.287 6 R C -0.759 175.026 176.300 -0.860 0.000 0.970 6 R CA -0.783 54.972 56.100 -0.575 0.000 0.946 6 R CB 0.368 30.513 30.300 -0.258 0.000 1.127 6 R HN 0.449 nan 8.270 nan 0.000 0.473 7 F N 2.277 122.225 119.950 -0.002 0.000 2.539 7 F HA 0.381 4.906 4.527 -0.004 0.000 0.328 7 F C -0.275 175.514 175.800 -0.018 0.000 1.148 7 F CA -1.095 56.888 58.000 -0.029 0.000 0.940 7 F CB 1.521 40.575 39.000 0.090 0.000 1.194 7 F HN 0.077 nan 8.300 nan 0.000 0.438 8 L N 4.666 125.909 121.223 0.032 0.000 2.307 8 L HA 0.471 4.808 4.340 -0.004 0.000 0.284 8 L C -1.413 175.564 176.870 0.179 0.000 1.023 8 L CA -0.900 53.979 54.840 0.065 0.000 0.810 8 L CB 1.426 43.472 42.059 -0.022 0.000 1.231 8 L HN 0.774 nan 8.230 nan 0.000 0.423 9 W N 7.206 128.539 121.300 0.055 0.000 2.475 9 W HA 0.453 5.111 4.660 -0.003 0.000 0.320 9 W C -1.355 175.207 176.519 0.072 0.000 1.022 9 W CA -0.598 56.810 57.345 0.105 0.000 1.240 9 W CB 1.538 31.089 29.460 0.152 0.000 1.328 9 W HN 0.579 nan 8.180 nan 0.000 0.439 10 Q N 4.864 124.395 119.800 -0.447 0.000 2.309 10 Q HA 0.478 4.816 4.340 -0.004 0.000 0.264 10 Q C -1.059 174.518 176.000 -0.705 0.000 1.008 10 Q CA -0.839 54.707 55.803 -0.428 0.000 0.853 10 Q CB 3.184 31.781 28.738 -0.234 0.000 1.314 10 Q HN 0.370 nan 8.270 nan 0.000 0.448 11 L N 2.824 123.779 121.223 -0.447 0.000 2.406 11 L HA 0.534 4.872 4.340 -0.004 0.000 0.272 11 L C -1.619 175.075 176.870 -0.293 0.000 0.980 11 L CA -0.388 54.205 54.840 -0.412 0.000 0.831 11 L CB 1.438 43.325 42.059 -0.286 0.000 1.253 11 L HN 0.654 nan 8.230 nan 0.000 0.406 12 K N 5.624 125.832 120.400 -0.321 0.000 2.376 12 K HA 0.484 4.802 4.320 -0.004 0.000 0.257 12 K C -1.487 174.956 176.600 -0.262 0.000 0.939 12 K CA -0.488 55.686 56.287 -0.188 0.000 0.809 12 K CB 2.286 34.737 32.500 -0.082 0.000 1.121 12 K HN 0.303 nan 8.250 nan 0.000 0.425 13 F N 2.365 122.363 119.950 0.080 0.000 2.332 13 F HA 0.206 4.730 4.527 -0.004 0.000 0.368 13 F C 0.302 176.198 175.800 0.160 0.000 1.110 13 F CA -0.634 57.443 58.000 0.128 0.000 1.087 13 F CB 1.058 40.151 39.000 0.154 0.000 1.235 13 F HN 0.325 nan 8.300 nan 0.000 0.470 14 E N 2.821 123.190 120.200 0.282 0.000 2.146 14 E HA 0.369 4.717 4.350 -0.004 0.000 0.282 14 E C -1.022 175.670 176.600 0.153 0.000 0.989 14 E CA -0.564 55.935 56.400 0.165 0.000 0.799 14 E CB 1.133 30.917 29.700 0.139 0.000 1.088 14 E HN 0.431 nan 8.360 nan 0.000 0.397 15 c N 3.929 122.545 118.600 0.027 0.000 2.281 15 c HA 0.294 4.861 4.570 -0.004 0.000 0.325 15 c C -0.030 173.793 174.090 -0.445 0.000 1.282 15 c CA -0.707 55.533 56.329 -0.150 0.000 1.640 15 c CB -0.409 42.037 42.510 -0.107 0.000 2.288 15 c HN 0.694 nan 8.230 nan 0.000 0.507 16 H N 2.194 120.989 119.070 -0.459 0.000 2.459 16 H HA 0.467 5.021 4.556 -0.004 0.000 0.332 16 H C -1.062 173.802 175.328 -0.773 0.000 1.094 16 H CA 0.026 55.802 56.048 -0.453 0.000 1.224 16 H CB 1.310 30.948 29.762 -0.207 0.000 1.449 16 H HN 0.536 nan 8.280 nan 0.000 0.484 17 F N 3.463 123.169 119.950 -0.408 0.000 2.518 17 F HA 0.332 4.856 4.527 -0.004 0.000 0.323 17 F C -0.719 174.744 175.800 -0.561 0.000 1.129 17 F CA -0.800 56.993 58.000 -0.346 0.000 0.920 17 F CB 1.022 39.900 39.000 -0.204 0.000 1.160 17 F HN 0.287 nan 8.300 nan 0.000 0.440 18 F N 1.186 121.223 119.950 0.144 0.000 2.551 18 F HA 0.475 5.000 4.527 -0.004 0.000 0.316 18 F C 0.105 175.939 175.800 0.057 0.000 1.089 18 F CA -1.925 56.130 58.000 0.093 0.000 0.915 18 F CB 1.180 40.212 39.000 0.053 0.000 1.186 18 F HN 0.401 nan 8.300 nan 0.000 0.456 19 N N 1.741 120.573 118.700 0.220 0.000 2.708 19 N HA -0.123 4.614 4.740 -0.004 0.000 0.255 19 N C 0.662 176.222 175.510 0.082 0.000 1.046 19 N CA 1.087 54.214 53.050 0.127 0.000 0.715 19 N CB -0.969 37.583 38.487 0.108 0.000 0.895 19 N HN 1.306 nan 8.380 nan 0.000 0.545 20 G N 0.053 108.893 108.800 0.066 0.000 2.601 20 G HA2 -0.401 3.556 3.960 -0.004 0.000 0.306 20 G HA3 -0.401 3.556 3.960 -0.004 0.000 0.306 20 G C 0.568 175.378 174.900 -0.151 0.000 1.172 20 G CA 1.800 46.897 45.100 -0.004 0.000 0.966 20 G HN 1.341 nan 8.290 nan 0.000 0.542 21 T N -2.123 112.341 114.554 -0.148 0.000 3.296 21 T HA 0.596 4.943 4.350 -0.004 0.000 0.285 21 T C 1.188 175.895 174.700 0.012 0.000 1.014 21 T CA 1.015 63.054 62.100 -0.101 0.000 0.920 21 T CB 1.140 69.887 68.868 -0.202 0.000 1.143 21 T HN 0.585 nan 8.240 nan 0.000 0.522 22 E N 1.298 121.521 120.200 0.039 0.000 2.051 22 E HA 0.027 4.375 4.350 -0.004 0.000 0.192 22 E C 0.860 177.497 176.600 0.062 0.000 0.991 22 E CA 0.694 57.121 56.400 0.045 0.000 0.799 22 E CB 0.245 29.972 29.700 0.045 0.000 0.748 22 E HN 0.185 nan 8.360 nan 0.000 0.449 23 R N 0.409 120.983 120.500 0.124 0.000 2.480 23 R HA 0.411 4.749 4.340 -0.004 0.000 0.306 23 R C -1.555 174.900 176.300 0.258 0.000 0.958 23 R CA -0.478 55.703 56.100 0.135 0.000 0.861 23 R CB 1.841 32.162 30.300 0.036 0.000 1.171 23 R HN -0.105 nan 8.270 nan 0.000 0.445 24 V N 4.113 124.100 119.914 0.122 0.000 2.686 24 V HA 0.523 4.641 4.120 -0.004 0.000 0.306 24 V C -0.355 175.758 176.094 0.032 0.000 1.065 24 V CA -0.917 61.388 62.300 0.008 0.000 0.894 24 V CB 2.461 34.211 31.823 -0.122 0.000 1.004 24 V HN 0.654 nan 8.190 nan 0.000 0.424 25 R N 3.869 124.406 120.500 0.061 0.000 2.686 25 R HA 0.821 5.158 4.340 -0.004 0.000 0.286 25 R C -1.894 174.458 176.300 0.087 0.000 0.969 25 R CA -0.683 55.465 56.100 0.080 0.000 0.898 25 R CB 1.913 32.282 30.300 0.115 0.000 1.183 25 R HN 0.600 nan 8.270 nan 0.000 0.456 26 L N 4.615 125.911 121.223 0.122 0.000 2.322 26 L HA 0.546 4.883 4.340 -0.004 0.000 0.281 26 L C -1.853 175.152 176.870 0.225 0.000 1.014 26 L CA -0.726 54.240 54.840 0.209 0.000 0.815 26 L CB 1.696 43.919 42.059 0.272 0.000 1.247 26 L HN 0.699 nan 8.230 nan 0.000 0.421 27 L N 4.800 126.178 121.223 0.258 0.000 2.401 27 L HA 0.490 4.828 4.340 -0.004 0.000 0.263 27 L C -0.532 176.462 176.870 0.206 0.000 1.004 27 L CA -0.060 54.899 54.840 0.199 0.000 0.881 27 L CB 1.145 43.302 42.059 0.164 0.000 1.219 27 L HN 0.810 nan 8.230 nan 0.000 0.441 28 E N 4.979 125.322 120.200 0.238 0.000 2.229 28 E HA 0.463 4.811 4.350 -0.004 0.000 0.283 28 E C -0.958 175.681 176.600 0.064 0.000 1.030 28 E CA -0.527 55.929 56.400 0.093 0.000 0.836 28 E CB 0.647 30.435 29.700 0.146 0.000 1.068 28 E HN 0.562 nan 8.360 nan 0.000 0.401 29 R N 3.632 124.093 120.500 -0.066 0.000 2.502 29 R HA 0.389 4.726 4.340 -0.004 0.000 0.300 29 R C -1.171 175.049 176.300 -0.133 0.000 0.984 29 R CA -0.755 55.329 56.100 -0.028 0.000 0.882 29 R CB 1.403 31.689 30.300 -0.024 0.000 1.180 29 R HN 0.465 nan 8.270 nan 0.000 0.444 30 C N 4.166 123.423 119.300 -0.072 0.000 2.285 30 C HA 0.504 4.961 4.460 -0.004 0.000 0.335 30 C C 0.140 174.952 174.990 -0.297 0.000 1.267 30 C CA -0.762 58.074 59.018 -0.303 0.000 1.762 30 C CB -0.696 27.028 27.740 -0.026 0.000 2.365 30 C HN 0.648 nan 8.230 nan 0.000 0.527 31 I N 3.570 123.848 120.570 -0.486 0.000 2.362 31 I HA 0.268 4.436 4.170 -0.004 0.000 0.289 31 I C -0.287 175.788 176.117 -0.070 0.000 0.994 31 I CA -0.280 60.901 61.300 -0.199 0.000 1.158 31 I CB 0.502 38.414 38.000 -0.146 0.000 1.315 31 I HN 0.602 nan 8.210 nan 0.000 0.451 32 Y N 7.816 128.187 120.300 0.118 0.000 2.313 32 Y HA 0.328 4.876 4.550 -0.004 0.000 0.332 32 Y C 1.106 177.111 175.900 0.176 0.000 1.071 32 Y CA -0.063 58.216 58.100 0.298 0.000 1.169 32 Y CB 0.367 39.035 38.460 0.348 0.000 1.192 32 Y HN 0.759 nan 8.280 nan 0.000 0.487 33 N N 2.402 120.800 118.700 -0.503 0.000 1.320 33 N HA -0.410 4.328 4.740 -0.004 0.000 0.139 33 N C 0.566 176.010 175.510 -0.109 0.000 0.550 33 N CA 2.049 54.909 53.050 -0.317 0.000 1.036 33 N CB -0.779 37.506 38.487 -0.337 0.000 1.344 33 N HN 0.858 nan 8.380 nan 0.000 0.468 34 Q N 2.209 121.979 119.800 -0.051 0.000 2.155 34 Q HA 0.333 4.671 4.340 -0.004 0.000 0.220 34 Q C -0.661 175.350 176.000 0.019 0.000 0.819 34 Q CA 0.424 56.217 55.803 -0.017 0.000 1.032 34 Q CB 0.344 29.073 28.738 -0.015 0.000 1.151 34 Q HN 0.550 nan 8.270 nan 0.000 0.487 35 E N 1.185 121.419 120.200 0.057 0.000 2.145 35 E HA 0.176 4.524 4.350 -0.004 0.000 0.262 35 E C -1.111 175.547 176.600 0.097 0.000 0.883 35 E CA -0.606 55.845 56.400 0.085 0.000 0.748 35 E CB 1.196 30.968 29.700 0.120 0.000 1.140 35 E HN 0.429 nan 8.360 nan 0.000 0.417 36 E N 1.817 122.052 120.200 0.059 0.000 2.491 36 E HA 0.012 4.359 4.350 -0.004 0.000 0.250 36 E C 0.959 177.614 176.600 0.092 0.000 1.061 36 E CA 0.695 57.128 56.400 0.054 0.000 0.942 36 E CB 0.377 30.100 29.700 0.039 0.000 0.957 36 E HN 0.659 nan 8.360 nan 0.000 0.480 37 S N 3.251 119.026 115.700 0.125 0.000 2.412 37 S HA 0.063 4.531 4.470 -0.004 0.000 0.223 37 S C 0.586 175.266 174.600 0.133 0.000 1.048 37 S CA 0.032 58.318 58.200 0.144 0.000 0.954 37 S CB 0.739 64.063 63.200 0.207 0.000 0.840 37 S HN 0.321 nan 8.310 nan 0.000 0.503 38 V N 2.253 122.270 119.914 0.172 0.000 2.971 38 V HA 0.789 4.907 4.120 -0.004 0.000 0.309 38 V C -1.873 174.393 176.094 0.286 0.000 1.130 38 V CA -1.215 61.217 62.300 0.220 0.000 0.964 38 V CB 2.260 34.212 31.823 0.216 0.000 1.029 38 V HN 0.809 nan 8.190 nan 0.000 0.427 39 R N 4.219 124.919 120.500 0.334 0.000 2.698 39 R HA 0.633 4.971 4.340 -0.004 0.000 0.275 39 R C -1.982 174.538 176.300 0.366 0.000 1.001 39 R CA -0.676 55.612 56.100 0.314 0.000 0.896 39 R CB 1.807 32.197 30.300 0.151 0.000 1.218 39 R HN 0.619 nan 8.270 nan 0.000 0.462 40 F N 2.658 122.661 119.950 0.088 0.000 2.411 40 F HA 0.393 4.918 4.527 -0.004 0.000 0.352 40 F C -0.920 174.825 175.800 -0.092 0.000 1.123 40 F CA -0.605 57.262 58.000 -0.220 0.000 1.044 40 F CB 1.489 40.073 39.000 -0.692 0.000 1.135 40 F HN 0.638 nan 8.300 nan 0.000 0.461 41 D N 3.491 123.465 120.400 -0.711 0.000 2.308 41 D HA 0.133 4.771 4.640 -0.004 0.000 0.242 41 D C 0.870 176.663 176.300 -0.845 0.000 1.059 41 D CA -0.092 53.602 54.000 -0.510 0.000 0.830 41 D CB 2.130 42.765 40.800 -0.275 0.000 1.161 41 D HN 0.623 nan 8.370 nan 0.000 0.494 42 S N 2.703 118.131 115.700 -0.453 0.000 2.442 42 S HA -0.179 4.288 4.470 -0.004 0.000 0.236 42 S C 1.040 175.506 174.600 -0.223 0.000 1.007 42 S CA 0.838 58.881 58.200 -0.262 0.000 0.965 42 S CB 0.054 63.276 63.200 0.038 0.000 0.773 42 S HN 0.435 nan 8.310 nan 0.000 0.504 43 D N 0.875 121.149 120.400 -0.211 0.000 2.269 43 D HA 0.083 4.721 4.640 -0.004 0.000 0.208 43 D C 1.840 178.043 176.300 -0.161 0.000 0.963 43 D CA 0.566 54.477 54.000 -0.150 0.000 0.864 43 D CB 0.068 40.793 40.800 -0.125 0.000 0.936 43 D HN 0.411 nan 8.370 nan 0.000 0.505 44 V N -0.786 118.984 119.914 -0.240 0.000 2.581 44 V HA 0.229 4.346 4.120 -0.004 0.000 0.240 44 V C 1.745 177.715 176.094 -0.207 0.000 1.054 44 V CA 1.033 63.211 62.300 -0.203 0.000 1.076 44 V CB -0.082 31.615 31.823 -0.210 0.000 0.748 44 V HN 0.294 nan 8.190 nan 0.000 0.474 45 G N 0.439 109.005 108.800 -0.390 0.000 2.132 45 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.234 45 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.234 45 G C -0.084 174.809 174.900 -0.012 0.000 0.989 45 G CA 0.324 45.302 45.100 -0.203 0.000 0.676 45 G HN 0.512 nan 8.290 nan 0.000 0.522 46 E N -1.451 118.654 120.200 -0.159 0.000 2.392 46 E HA 0.466 4.814 4.350 -0.004 0.000 0.279 46 E C -1.002 175.632 176.600 0.058 0.000 0.964 46 E CA -1.013 55.432 56.400 0.074 0.000 0.777 46 E CB 1.489 31.241 29.700 0.088 0.000 1.249 46 E HN 0.117 nan 8.360 nan 0.000 0.449 47 Y N 1.174 121.650 120.300 0.293 0.000 2.411 47 Y HA 0.204 4.752 4.550 -0.003 0.000 0.333 47 Y C 0.499 176.493 175.900 0.156 0.000 1.186 47 Y CA 0.241 58.509 58.100 0.281 0.000 1.381 47 Y CB 0.625 39.316 38.460 0.384 0.000 1.273 47 Y HN 0.061 nan 8.280 nan 0.000 0.546 48 R N 1.816 122.493 120.500 0.294 0.000 2.574 48 R HA 0.586 4.924 4.340 -0.004 0.000 0.288 48 R C -0.859 175.539 176.300 0.164 0.000 1.004 48 R CA -1.160 55.042 56.100 0.170 0.000 0.895 48 R CB 1.769 32.121 30.300 0.088 0.000 1.191 48 R HN 0.746 nan 8.270 nan 0.000 0.444 49 A N 2.121 125.010 122.820 0.116 0.000 2.462 49 A HA 0.257 4.575 4.320 -0.004 0.000 0.243 49 A C 1.046 178.676 177.584 0.075 0.000 1.076 49 A CA -0.293 51.798 52.037 0.089 0.000 0.773 49 A CB 0.516 19.547 19.000 0.052 0.000 1.010 49 A HN 0.509 nan 8.150 nan 0.000 0.493 50 V N 1.724 121.684 119.914 0.076 0.000 2.795 50 V HA 0.050 4.167 4.120 -0.004 0.000 0.243 50 V C 1.368 177.493 176.094 0.050 0.000 1.069 50 V CA 2.005 64.341 62.300 0.060 0.000 1.089 50 V CB -0.215 31.646 31.823 0.064 0.000 0.756 50 V HN 1.062 nan 8.190 nan 0.000 0.471 51 T N -3.352 111.235 114.554 0.055 0.000 2.907 51 T HA 0.418 4.766 4.350 -0.004 0.000 0.292 51 T C 0.545 175.266 174.700 0.035 0.000 1.043 51 T CA -0.275 61.852 62.100 0.046 0.000 1.003 51 T CB 2.448 71.350 68.868 0.057 0.000 1.084 51 T HN 0.031 nan 8.240 nan 0.000 0.483 52 E N 0.930 121.144 120.200 0.023 0.000 2.233 52 E HA -0.128 4.220 4.350 -0.004 0.000 0.199 52 E C 1.632 178.228 176.600 -0.007 0.000 1.004 52 E CA 1.302 57.706 56.400 0.007 0.000 0.819 52 E CB -0.592 29.109 29.700 0.002 0.000 0.738 52 E HN 0.714 nan 8.360 nan 0.000 0.478 53 L N -1.126 120.097 121.223 0.001 0.000 2.127 53 L HA -0.107 4.230 4.340 -0.004 0.000 0.211 53 L C 2.024 178.869 176.870 -0.041 0.000 1.089 53 L CA 1.353 56.178 54.840 -0.024 0.000 0.757 53 L CB -0.260 41.798 42.059 -0.002 0.000 0.899 53 L HN 0.338 nan 8.230 nan 0.000 0.434 54 G N -1.956 106.839 108.800 -0.008 0.000 3.088 54 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.217 54 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.217 54 G C 1.524 176.385 174.900 -0.066 0.000 1.159 54 G CA -0.345 44.738 45.100 -0.028 0.000 0.760 54 G HN 0.152 nan 8.290 nan 0.000 0.550 55 R N 0.687 121.161 120.500 -0.044 0.000 2.105 55 R HA -0.074 4.264 4.340 -0.004 0.000 0.239 55 R C -0.361 175.892 176.300 -0.078 0.000 1.135 55 R CA 1.305 57.382 56.100 -0.038 0.000 0.967 55 R CB -0.596 29.692 30.300 -0.019 0.000 0.861 55 R HN 0.248 nan 8.270 nan 0.000 0.442 56 P HA -0.141 nan 4.420 nan 0.000 0.217 56 P C 0.215 177.385 177.300 -0.216 0.000 1.148 56 P CA 1.351 64.361 63.100 -0.149 0.000 0.828 56 P CB 0.011 31.605 31.700 -0.177 0.000 0.783 57 D N -1.236 118.969 120.400 -0.324 0.000 2.201 57 D HA 0.023 4.660 4.640 -0.004 0.000 0.209 57 D C 1.998 177.940 176.300 -0.596 0.000 0.961 57 D CA 1.024 54.619 54.000 -0.675 0.000 0.861 57 D CB -0.624 39.635 40.800 -0.901 0.000 0.997 57 D HN 0.019 nan 8.370 nan 0.000 0.486 58 A N 1.616 124.292 122.820 -0.239 0.000 1.851 58 A HA -0.230 4.087 4.320 -0.004 0.000 0.216 58 A C 2.112 179.730 177.584 0.056 0.000 1.195 58 A CA 1.777 53.821 52.037 0.010 0.000 0.622 58 A CB -0.722 18.343 19.000 0.107 0.000 0.831 58 A HN 0.207 nan 8.150 nan 0.000 0.444 59 E N -1.631 118.584 120.200 0.025 0.000 2.118 59 E HA -0.256 4.091 4.350 -0.004 0.000 0.195 59 E C 1.835 178.488 176.600 0.090 0.000 0.992 59 E CA 1.770 58.205 56.400 0.060 0.000 0.804 59 E CB -0.290 29.430 29.700 0.034 0.000 0.741 59 E HN 0.730 nan 8.360 nan 0.000 0.458 60 Y N -0.099 120.135 120.300 -0.111 0.000 2.184 60 Y HA -0.162 4.387 4.550 -0.003 0.000 0.290 60 Y C 1.855 177.784 175.900 0.050 0.000 1.129 60 Y CA 1.442 59.484 58.100 -0.096 0.000 1.144 60 Y CB -0.691 37.624 38.460 -0.241 0.000 0.995 60 Y HN 0.096 nan 8.280 nan 0.000 0.513 61 W N 1.244 122.352 121.300 -0.320 0.000 2.363 61 W HA -0.165 4.494 4.660 -0.003 0.000 0.296 61 W C 1.810 178.273 176.519 -0.095 0.000 1.212 61 W CA 1.307 58.416 57.345 -0.393 0.000 1.260 61 W CB -1.299 27.831 29.460 -0.548 0.000 1.131 61 W HN 0.205 nan 8.180 nan 0.000 0.530 62 N N -0.077 118.780 118.700 0.262 0.000 2.573 62 N HA -0.125 4.612 4.740 -0.004 0.000 0.187 62 N C 1.865 177.447 175.510 0.120 0.000 1.107 62 N CA 1.364 54.554 53.050 0.234 0.000 0.918 62 N CB -0.425 38.198 38.487 0.227 0.000 0.966 62 N HN 0.112 nan 8.380 nan 0.000 0.448 63 S N 0.209 115.946 115.700 0.061 0.000 2.446 63 S HA -0.019 4.449 4.470 -0.004 0.000 0.225 63 S C 0.723 175.331 174.600 0.014 0.000 1.016 63 S CA 0.134 58.359 58.200 0.042 0.000 0.943 63 S CB 0.101 63.341 63.200 0.067 0.000 0.786 63 S HN 0.079 nan 8.310 nan 0.000 0.508 64 Q N 2.023 121.805 119.800 -0.030 0.000 2.641 64 Q HA 0.240 4.577 4.340 -0.004 0.000 0.225 64 Q C 1.447 177.452 176.000 0.008 0.000 1.309 64 Q CA 0.442 56.228 55.803 -0.029 0.000 0.935 64 Q CB 0.164 28.858 28.738 -0.075 0.000 1.557 64 Q HN 0.687 nan 8.270 nan 0.000 0.563 65 K N 2.467 122.878 120.400 0.019 0.000 2.089 65 K HA -0.239 4.078 4.320 -0.004 0.000 0.210 65 K C 1.375 177.981 176.600 0.010 0.000 1.048 65 K CA 1.998 58.299 56.287 0.024 0.000 0.926 65 K CB -0.343 32.171 32.500 0.023 0.000 0.714 65 K HN 0.473 nan 8.250 nan 0.000 0.448 66 D N 0.078 120.477 120.400 -0.002 0.000 2.120 66 D HA 0.011 4.649 4.640 -0.004 0.000 0.202 66 D C 2.022 178.301 176.300 -0.034 0.000 0.972 66 D CA 1.147 55.138 54.000 -0.014 0.000 0.837 66 D CB 0.087 40.879 40.800 -0.013 0.000 0.989 66 D HN 0.439 nan 8.370 nan 0.000 0.469 67 L N 0.548 121.744 121.223 -0.045 0.000 2.201 67 L HA -0.134 4.204 4.340 -0.004 0.000 0.212 67 L C 2.489 179.303 176.870 -0.093 0.000 1.105 67 L CA 0.193 54.985 54.840 -0.080 0.000 0.775 67 L CB -0.261 41.739 42.059 -0.098 0.000 0.913 67 L HN 0.068 nan 8.230 nan 0.000 0.440 68 L N 0.020 121.219 121.223 -0.040 0.000 2.156 68 L HA -0.142 4.196 4.340 -0.004 0.000 0.208 68 L C 2.424 179.265 176.870 -0.048 0.000 1.095 68 L CA 1.541 56.365 54.840 -0.026 0.000 0.770 68 L CB -0.305 41.788 42.059 0.056 0.000 0.914 68 L HN 0.110 nan 8.230 nan 0.000 0.439 69 E N -0.710 119.469 120.200 -0.034 0.000 2.106 69 E HA -0.208 4.140 4.350 -0.004 0.000 0.192 69 E C 2.216 178.783 176.600 -0.055 0.000 0.984 69 E CA 1.124 57.510 56.400 -0.024 0.000 0.806 69 E CB -0.028 29.663 29.700 -0.015 0.000 0.750 69 E HN 0.531 nan 8.360 nan 0.000 0.458 70 Q N -0.442 119.303 119.800 -0.091 0.000 2.084 70 Q HA -0.098 4.240 4.340 -0.004 0.000 0.202 70 Q C 2.123 178.026 176.000 -0.162 0.000 0.978 70 Q CA 1.198 56.933 55.803 -0.113 0.000 0.844 70 Q CB 0.015 28.677 28.738 -0.127 0.000 0.898 70 Q HN 0.048 nan 8.270 nan 0.000 0.426 71 R N 0.457 120.794 120.500 -0.272 0.000 2.091 71 R HA -0.097 4.241 4.340 -0.004 0.000 0.238 71 R C 2.073 178.261 176.300 -0.188 0.000 1.136 71 R CA 1.343 57.165 56.100 -0.464 0.000 0.959 71 R CB -0.471 29.157 30.300 -1.121 0.000 0.856 71 R HN 0.263 nan 8.270 nan 0.000 0.437 72 R N 0.127 120.608 120.500 -0.033 0.000 2.152 72 R HA -0.047 4.291 4.340 -0.004 0.000 0.232 72 R C 1.912 178.256 176.300 0.073 0.000 1.117 72 R CA 1.442 57.618 56.100 0.126 0.000 0.981 72 R CB -0.152 30.210 30.300 0.103 0.000 0.870 72 R HN 0.196 nan 8.270 nan 0.000 0.451 73 A N 0.020 122.851 122.820 0.017 0.000 2.238 73 A HA 0.267 4.584 4.320 -0.004 0.000 0.210 73 A C 2.024 179.626 177.584 0.029 0.000 1.179 73 A CA 0.599 52.649 52.037 0.021 0.000 0.827 73 A CB 0.005 19.006 19.000 0.003 0.000 0.856 73 A HN 0.310 nan 8.150 nan 0.000 0.488 74 A N 0.513 123.340 122.820 0.013 0.000 1.940 74 A HA -0.096 4.222 4.320 -0.004 0.000 0.219 74 A C 2.226 179.897 177.584 0.146 0.000 1.176 74 A CA 2.091 54.152 52.037 0.040 0.000 0.631 74 A CB -1.268 17.693 19.000 -0.066 0.000 0.814 74 A HN 1.100 nan 8.150 nan 0.000 0.446 75 V N -1.755 118.235 119.914 0.127 0.000 2.453 75 V HA -0.278 3.839 4.120 -0.004 0.000 0.252 75 V C 1.714 177.868 176.094 0.101 0.000 1.068 75 V CA 2.473 64.837 62.300 0.107 0.000 1.070 75 V CB -0.820 31.044 31.823 0.069 0.000 0.664 75 V HN 0.459 nan 8.190 nan 0.000 0.461 76 D N 0.928 121.383 120.400 0.092 0.000 2.197 76 D HA -0.035 4.603 4.640 -0.004 0.000 0.212 76 D C 2.479 178.842 176.300 0.105 0.000 0.963 76 D CA 2.041 56.093 54.000 0.087 0.000 0.864 76 D CB -0.189 40.648 40.800 0.061 0.000 1.009 76 D HN 0.722 nan 8.370 nan 0.000 0.479 77 T N -2.181 112.429 114.554 0.093 0.000 3.088 77 T HA -0.058 4.290 4.350 -0.004 0.000 0.259 77 T C 1.590 176.359 174.700 0.114 0.000 1.122 77 T CA 0.494 62.634 62.100 0.066 0.000 1.095 77 T CB 0.065 68.942 68.868 0.013 0.000 0.930 77 T HN 0.138 nan 8.240 nan 0.000 0.508 78 Y N -0.242 120.069 120.300 0.018 0.000 3.105 78 Y HA 0.277 4.825 4.550 -0.004 0.000 0.216 78 Y C 2.326 178.305 175.900 0.132 0.000 0.943 78 Y CA -0.539 57.572 58.100 0.020 0.000 1.535 78 Y CB -0.184 38.225 38.460 -0.084 0.000 1.475 78 Y HN 0.154 nan 8.280 nan 0.000 0.435 79 c N 2.153 120.739 118.600 -0.023 0.000 2.418 79 c HA -0.139 4.428 4.570 -0.004 0.000 0.280 79 c C 2.636 176.869 174.090 0.239 0.000 1.223 79 c CA 1.783 58.119 56.329 0.011 0.000 1.736 79 c CB -1.277 41.241 42.510 0.013 0.000 2.056 79 c HN 0.541 nan 8.230 nan 0.000 0.459 80 R N -0.506 120.128 120.500 0.224 0.000 2.096 80 R HA -0.155 4.182 4.340 -0.004 0.000 0.235 80 R C 2.096 178.501 176.300 0.175 0.000 1.127 80 R CA 1.769 58.002 56.100 0.221 0.000 0.968 80 R CB -0.606 29.778 30.300 0.141 0.000 0.861 80 R HN 0.722 nan 8.270 nan 0.000 0.440 81 H N 1.181 120.289 119.070 0.063 0.000 2.267 81 H HA -0.087 4.467 4.556 -0.004 0.000 0.297 81 H C 1.790 177.124 175.328 0.010 0.000 1.080 81 H CA 2.072 58.140 56.048 0.033 0.000 1.278 81 H CB -0.069 29.705 29.762 0.021 0.000 1.365 81 H HN 0.071 nan 8.280 nan 0.000 0.489 82 N N -0.512 118.204 118.700 0.027 0.000 2.223 82 N HA -0.184 4.554 4.740 -0.004 0.000 0.185 82 N C 1.746 177.189 175.510 -0.111 0.000 1.016 82 N CA 1.252 54.262 53.050 -0.067 0.000 0.863 82 N CB -0.636 37.786 38.487 -0.108 0.000 0.983 82 N HN 0.475 nan 8.380 nan 0.000 0.429 83 Y N 1.287 121.467 120.300 -0.200 0.000 2.145 83 Y HA -0.074 4.474 4.550 -0.004 0.000 0.286 83 Y C 2.362 178.072 175.900 -0.318 0.000 1.145 83 Y CA 1.889 59.763 58.100 -0.376 0.000 1.148 83 Y CB -0.734 37.369 38.460 -0.594 0.000 0.981 83 Y HN 0.022 nan 8.280 nan 0.000 0.507 84 G N -0.410 108.397 108.800 0.011 0.000 2.469 84 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.219 84 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.219 84 G C 1.699 176.478 174.900 -0.202 0.000 1.150 84 G CA 1.496 46.554 45.100 -0.070 0.000 0.763 84 G HN 0.383 nan 8.290 nan 0.000 0.561 85 V N 0.971 120.731 119.914 -0.256 0.000 2.358 85 V HA -0.000 4.117 4.120 -0.004 0.000 0.246 85 V C 2.897 178.836 176.094 -0.259 0.000 1.047 85 V CA 2.057 64.232 62.300 -0.209 0.000 1.035 85 V CB -0.552 31.166 31.823 -0.175 0.000 0.658 85 V HN 0.466 nan 8.190 nan 0.000 0.452 86 G N -1.322 107.193 108.800 -0.475 0.000 2.796 86 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.210 86 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.210 86 G C 1.417 175.655 174.900 -1.104 0.000 1.146 86 G CA 0.359 44.873 45.100 -0.978 0.000 0.779 86 G HN 0.403 nan 8.290 nan 0.000 0.535 87 E N 2.046 121.779 120.200 -0.778 0.000 2.171 87 E HA -0.207 4.141 4.350 -0.004 0.000 0.197 87 E C 2.441 178.745 176.600 -0.493 0.000 0.997 87 E CA 1.634 57.589 56.400 -0.741 0.000 0.810 87 E CB -0.205 29.095 29.700 -0.667 0.000 0.738 87 E HN 0.482 nan 8.360 nan 0.000 0.467 88 S N -0.461 114.998 115.700 -0.401 0.000 2.470 88 S HA -0.071 4.396 4.470 -0.004 0.000 0.225 88 S C 1.442 175.992 174.600 -0.083 0.000 1.006 88 S CA 0.536 58.638 58.200 -0.164 0.000 0.934 88 S CB -0.505 62.674 63.200 -0.035 0.000 0.778 88 S HN 0.359 nan 8.310 nan 0.000 0.517 89 F N 1.100 120.945 119.950 -0.175 0.000 2.698 89 F HA 0.521 5.045 4.527 -0.004 0.000 0.304 89 F C 1.192 176.850 175.800 -0.238 0.000 1.108 89 F CA -0.052 57.823 58.000 -0.208 0.000 1.263 89 F CB -0.192 38.658 39.000 -0.250 0.000 1.013 89 F HN 0.275 nan 8.300 nan 0.000 0.532 90 T N -3.496 110.839 114.554 -0.364 0.000 3.400 90 T HA 0.098 4.445 4.350 -0.004 0.000 0.228 90 T C 1.549 176.256 174.700 0.012 0.000 0.992 90 T CA 0.917 62.943 62.100 -0.124 0.000 1.222 90 T CB -0.790 67.975 68.868 -0.173 0.000 1.236 90 T HN -0.073 nan 8.240 nan 0.000 0.357 91 V N 2.642 122.467 119.914 -0.149 0.000 2.370 91 V HA -0.186 3.931 4.120 -0.004 0.000 0.252 91 V C 2.330 178.427 176.094 0.005 0.000 1.068 91 V CA 2.252 64.501 62.300 -0.085 0.000 1.061 91 V CB -1.007 30.674 31.823 -0.236 0.000 0.656 91 V HN 0.618 nan 8.190 nan 0.000 0.455 92 Q N -0.977 118.805 119.800 -0.029 0.000 2.198 92 Q HA 0.174 4.511 4.340 -0.004 0.000 0.209 92 Q C 0.926 176.966 176.000 0.067 0.000 0.848 92 Q CA -0.333 55.481 55.803 0.018 0.000 0.974 92 Q CB 0.369 29.096 28.738 -0.018 0.000 1.115 92 Q HN 0.545 nan 8.270 nan 0.000 0.494 93 R N 1.927 122.484 120.500 0.096 0.000 2.484 93 R HA 0.030 4.368 4.340 -0.004 0.000 0.293 93 R C -0.724 175.746 176.300 0.283 0.000 1.023 93 R CA 0.447 56.608 56.100 0.103 0.000 1.037 93 R CB 0.454 30.688 30.300 -0.109 0.000 0.951 93 R HN -0.109 nan 8.270 nan 0.000 0.418 94 R N 4.199 124.833 120.500 0.223 0.000 2.500 94 R HA 0.311 4.648 4.340 -0.004 0.000 0.299 94 R C -1.502 174.960 176.300 0.269 0.000 1.038 94 R CA -0.770 55.502 56.100 0.288 0.000 0.903 94 R CB 1.916 32.327 30.300 0.184 0.000 1.177 94 R HN 0.343 nan 8.270 nan 0.000 0.455 95 V N 2.124 122.265 119.914 0.379 0.000 2.444 95 V HA 0.264 4.382 4.120 -0.004 0.000 0.294 95 V C 0.450 176.702 176.094 0.263 0.000 1.022 95 V CA -0.991 61.474 62.300 0.275 0.000 0.850 95 V CB 2.044 34.014 31.823 0.245 0.000 0.992 95 V HN 0.602 nan 8.190 nan 0.000 0.426 96 E N 6.371 126.675 120.200 0.175 0.000 2.414 96 E HA 0.188 4.536 4.350 -0.004 0.000 0.263 96 E C -2.389 174.263 176.600 0.087 0.000 1.000 96 E CA -1.165 55.306 56.400 0.118 0.000 0.914 96 E CB 0.913 30.667 29.700 0.090 0.000 0.948 96 E HN 0.447 nan 8.360 nan 0.000 0.444 97 P HA 0.099 nan 4.420 nan 0.000 0.278 97 P C -1.391 175.943 177.300 0.056 0.000 1.238 97 P CA -0.261 62.881 63.100 0.069 0.000 0.794 97 P CB 0.654 32.282 31.700 -0.120 0.000 0.955 98 K N 2.384 122.837 120.400 0.089 0.000 2.227 98 K HA 0.378 4.695 4.320 -0.004 0.000 0.280 98 K C -1.267 175.369 176.600 0.059 0.000 1.041 98 K CA -0.548 55.776 56.287 0.062 0.000 0.905 98 K CB 0.423 32.961 32.500 0.062 0.000 1.068 98 K HN 0.177 nan 8.250 nan 0.000 0.470 99 V N 3.775 123.710 119.914 0.036 0.000 2.448 99 V HA 0.320 4.437 4.120 -0.004 0.000 0.295 99 V C -0.249 175.874 176.094 0.048 0.000 1.025 99 V CA -0.652 61.662 62.300 0.024 0.000 0.859 99 V CB 1.662 33.474 31.823 -0.019 0.000 0.988 99 V HN 0.885 nan 8.190 nan 0.000 0.431 100 T N 3.954 118.553 114.554 0.076 0.000 2.893 100 T HA 0.719 5.067 4.350 -0.004 0.000 0.291 100 T C -0.962 173.835 174.700 0.162 0.000 1.028 100 T CA -0.307 61.871 62.100 0.130 0.000 0.995 100 T CB 1.936 70.891 68.868 0.145 0.000 1.051 100 T HN 0.356 nan 8.240 nan 0.000 0.470 101 V N 4.661 124.691 119.914 0.193 0.000 2.656 101 V HA 0.809 4.927 4.120 -0.004 0.000 0.307 101 V C -1.404 174.755 176.094 0.109 0.000 1.051 101 V CA -0.740 61.625 62.300 0.108 0.000 0.893 101 V CB 1.377 33.258 31.823 0.096 0.000 0.999 101 V HN 0.946 nan 8.190 nan 0.000 0.426 102 Y N 3.369 123.502 120.300 -0.278 0.000 2.573 102 Y HA 0.742 5.289 4.550 -0.004 0.000 0.328 102 Y C -3.420 172.264 175.900 -0.360 0.000 1.170 102 Y CA -2.716 55.209 58.100 -0.292 0.000 1.078 102 Y CB 1.411 39.838 38.460 -0.056 0.000 1.341 102 Y HN 0.432 nan 8.280 nan 0.000 0.459 103 P HA 0.469 nan 4.420 nan 0.000 0.285 103 P C -0.665 176.598 177.300 -0.061 0.000 1.259 103 P CA -0.146 62.786 63.100 -0.280 0.000 0.794 103 P CB 1.859 33.498 31.700 -0.101 0.000 0.940 114 L N 1.604 122.721 121.223 -0.177 0.000 2.410 114 L HA 0.553 4.891 4.340 -0.004 0.000 0.270 114 L C -1.487 175.163 176.870 -0.367 0.000 0.983 114 L CA -0.934 53.756 54.840 -0.250 0.000 0.822 114 L CB 2.645 44.591 42.059 -0.188 0.000 1.285 114 L HN 0.013 nan 8.230 nan 0.000 0.409 115 L N 4.790 125.711 121.223 -0.504 0.000 2.295 115 L HA 0.431 4.769 4.340 -0.004 0.000 0.281 115 L C -0.468 176.133 176.870 -0.447 0.000 1.018 115 L CA -0.221 54.229 54.840 -0.650 0.000 0.841 115 L CB 1.573 43.060 42.059 -0.955 0.000 1.218 115 L HN 0.208 nan 8.230 nan 0.000 0.424 116 V N 3.871 123.485 119.914 -0.501 0.000 2.461 116 V HA 0.174 4.291 4.120 -0.004 0.000 0.275 116 V C 0.106 176.066 176.094 -0.223 0.000 1.047 116 V CA -0.481 61.565 62.300 -0.424 0.000 0.955 116 V CB 1.248 32.525 31.823 -0.910 0.000 0.988 116 V HN 0.878 nan 8.190 nan 0.000 0.471 117 c N 5.795 124.433 118.600 0.064 0.000 2.264 117 c HA 0.572 5.139 4.570 -0.004 0.000 0.322 117 c C 0.702 174.777 174.090 -0.025 0.000 1.210 117 c CA -0.472 55.822 56.329 -0.058 0.000 1.539 117 c CB -0.129 42.144 42.510 -0.395 0.000 2.167 117 c HN 0.929 nan 8.230 nan 0.000 0.463 118 S N 4.287 120.030 115.700 0.071 0.000 2.513 118 S HA 0.655 5.122 4.470 -0.004 0.000 0.276 118 S C -0.529 174.122 174.600 0.085 0.000 1.254 118 S CA -0.336 57.943 58.200 0.131 0.000 1.053 118 S CB 0.555 63.908 63.200 0.255 0.000 0.958 118 S HN 0.747 nan 8.310 nan 0.000 0.491 119 V N 5.510 125.488 119.914 0.107 0.000 2.380 119 V HA 0.574 4.691 4.120 -0.004 0.000 0.286 119 V C -0.127 176.150 176.094 0.305 0.000 1.015 119 V CA -0.656 61.724 62.300 0.133 0.000 0.834 119 V CB 0.970 32.809 31.823 0.027 0.000 1.009 119 V HN 0.959 nan 8.190 nan 0.000 0.428 120 S N 2.234 118.089 115.700 0.258 0.000 2.632 120 S HA 0.872 5.339 4.470 -0.004 0.000 0.289 120 S C 0.679 175.385 174.600 0.176 0.000 1.115 120 S CA -0.012 58.306 58.200 0.197 0.000 0.889 120 S CB 2.010 65.267 63.200 0.096 0.000 1.116 120 S HN 2.140 nan 8.310 nan 0.000 0.486 121 G N 0.305 109.113 108.800 0.013 0.000 2.159 121 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.256 121 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.256 121 G C -0.201 174.740 174.900 0.068 0.000 0.977 121 G CA 0.360 45.470 45.100 0.017 0.000 0.652 121 G HN 1.561 nan 8.290 nan 0.000 0.531 122 F N -0.887 119.112 119.950 0.082 0.000 2.399 122 F HA 0.849 5.374 4.527 -0.004 0.000 0.328 122 F C -0.231 175.760 175.800 0.318 0.000 1.084 122 F CA -2.266 55.766 58.000 0.053 0.000 1.053 122 F CB 1.133 39.963 39.000 -0.283 0.000 1.209 122 F HN 0.099 nan 8.300 nan 0.000 0.502 123 Y N 3.215 123.807 120.300 0.486 0.000 2.470 123 Y HA 0.538 5.086 4.550 -0.004 0.000 0.341 123 Y C -2.852 173.424 175.900 0.626 0.000 1.021 123 Y CA -2.404 56.040 58.100 0.572 0.000 1.025 123 Y CB 2.581 41.276 38.460 0.391 0.000 1.266 123 Y HN 0.469 nan 8.280 nan 0.000 0.448 124 P HA 0.282 nan 4.420 nan 0.000 0.297 124 P C 0.374 177.667 177.300 -0.011 0.000 1.307 124 P CA -0.066 62.770 63.100 -0.440 0.000 0.773 124 P CB 0.975 32.449 31.700 -0.376 0.000 1.265 125 G N -1.092 107.377 108.800 -0.551 0.000 2.534 125 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.217 125 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.217 125 G C 0.720 175.439 174.900 -0.302 0.000 1.128 125 G CA 0.470 44.987 45.100 -0.971 0.000 0.784 125 G HN 0.549 nan 8.290 nan 0.000 0.542 126 S N 0.171 115.751 115.700 -0.199 0.000 2.429 126 S HA 0.464 4.932 4.470 -0.004 0.000 0.292 126 S C -0.394 174.142 174.600 -0.107 0.000 1.183 126 S CA -0.490 57.620 58.200 -0.150 0.000 1.088 126 S CB -0.138 62.972 63.200 -0.151 0.000 1.018 126 S HN 0.232 nan 8.310 nan 0.000 0.511 127 I N 3.700 124.202 120.570 -0.113 0.000 2.730 127 I HA 0.526 4.694 4.170 -0.004 0.000 0.298 127 I C -1.115 174.931 176.117 -0.119 0.000 1.089 127 I CA -0.547 60.667 61.300 -0.144 0.000 1.041 127 I CB 1.869 39.635 38.000 -0.391 0.000 1.235 127 I HN 0.391 nan 8.210 nan 0.000 0.423 128 E N 5.354 125.490 120.200 -0.106 0.000 2.158 128 E HA 0.463 4.810 4.350 -0.004 0.000 0.271 128 E C -1.474 175.073 176.600 -0.089 0.000 0.911 128 E CA -0.441 55.914 56.400 -0.075 0.000 0.767 128 E CB 2.257 31.931 29.700 -0.042 0.000 1.120 128 E HN 0.299 nan 8.360 nan 0.000 0.405 129 V N 4.821 124.686 119.914 -0.083 0.000 2.376 129 V HA 0.457 4.575 4.120 -0.004 0.000 0.287 129 V C -0.105 175.936 176.094 -0.088 0.000 1.015 129 V CA -0.671 61.559 62.300 -0.116 0.000 0.834 129 V CB 1.396 33.132 31.823 -0.144 0.000 1.001 129 V HN 0.442 nan 8.190 nan 0.000 0.428 130 R N 3.142 123.607 120.500 -0.059 0.000 2.534 130 R HA 0.447 4.785 4.340 -0.004 0.000 0.301 130 R C -1.488 174.842 176.300 0.050 0.000 0.961 130 R CA -0.453 55.672 56.100 0.041 0.000 0.871 130 R CB 2.181 32.617 30.300 0.226 0.000 1.170 130 R HN 0.634 nan 8.270 nan 0.000 0.446 131 W N 3.341 124.657 121.300 0.026 0.000 2.322 131 W HA 0.317 4.974 4.660 -0.004 0.000 0.307 131 W C -0.615 175.880 176.519 -0.040 0.000 1.220 131 W CA -0.194 57.185 57.345 0.056 0.000 1.210 131 W CB 0.728 30.182 29.460 -0.010 0.000 1.223 131 W HN 0.380 nan 8.180 nan 0.000 0.511 132 F N 2.789 122.968 119.950 0.382 0.000 2.445 132 F HA 0.503 5.028 4.527 -0.004 0.000 0.348 132 F C 0.738 176.707 175.800 0.282 0.000 1.125 132 F CA -0.861 57.290 58.000 0.251 0.000 0.983 132 F CB 0.681 39.769 39.000 0.147 0.000 1.198 132 F HN 0.282 nan 8.300 nan 0.000 0.436 133 R N 1.460 122.150 120.500 0.317 0.000 2.254 133 R HA 0.517 4.854 4.340 -0.004 0.000 0.318 133 R C 0.630 176.998 176.300 0.113 0.000 1.031 133 R CA 0.042 56.260 56.100 0.196 0.000 0.905 133 R CB -0.812 29.571 30.300 0.138 0.000 1.050 133 R HN 1.270 nan 8.270 nan 0.000 0.456 134 N N 0.069 118.796 118.700 0.044 0.000 2.702 134 N HA 0.065 4.803 4.740 -0.004 0.000 0.261 134 N C 1.680 177.240 175.510 0.083 0.000 0.965 134 N CA 2.264 55.333 53.050 0.033 0.000 0.795 134 N CB -1.533 36.940 38.487 -0.024 0.000 0.909 134 N HN 2.518 nan 8.380 nan 0.000 0.546 135 G N -4.391 104.501 108.800 0.154 0.000 2.307 135 G HA2 0.420 4.378 3.960 -0.004 0.000 0.210 135 G HA3 0.420 4.378 3.960 -0.004 0.000 0.210 135 G C 0.186 175.262 174.900 0.293 0.000 1.005 135 G CA 1.417 46.616 45.100 0.164 0.000 0.634 135 G HN 2.247 nan 8.290 nan 0.000 0.496 136 Q N 0.287 120.255 119.800 0.279 0.000 2.377 136 Q HA 0.802 5.140 4.340 -0.004 0.000 0.271 136 Q C -0.199 175.819 176.000 0.029 0.000 1.077 136 Q CA 0.271 56.214 55.803 0.234 0.000 0.820 136 Q CB 1.144 29.940 28.738 0.098 0.000 1.347 136 Q HN 1.191 nan 8.270 nan 0.000 0.444 137 E N 0.956 120.908 120.200 -0.412 0.000 2.366 137 E HA 0.209 4.557 4.350 -0.004 0.000 0.266 137 E C -0.532 175.856 176.600 -0.353 0.000 1.015 137 E CA 0.033 55.842 56.400 -0.985 0.000 0.906 137 E CB 0.603 29.630 29.700 -1.121 0.000 0.979 137 E HN 0.616 nan 8.360 nan 0.000 0.443 138 E N 3.880 123.951 120.200 -0.214 0.000 2.152 138 E HA 0.093 4.440 4.350 -0.004 0.000 0.285 138 E C -0.188 176.373 176.600 -0.066 0.000 1.043 138 E CA -0.119 56.235 56.400 -0.077 0.000 0.839 138 E CB 0.812 30.511 29.700 -0.001 0.000 1.069 138 E HN 0.534 nan 8.360 nan 0.000 0.399 139 K N 2.357 122.718 120.400 -0.064 0.000 2.354 139 K HA 0.292 4.609 4.320 -0.004 0.000 0.194 139 K C -0.073 176.511 176.600 -0.027 0.000 1.038 139 K CA 0.030 56.293 56.287 -0.040 0.000 1.052 139 K CB 0.958 33.430 32.500 -0.046 0.000 0.861 139 K HN 0.399 nan 8.250 nan 0.000 0.535 140 A N 0.243 123.041 122.820 -0.036 0.000 2.312 140 A HA 0.604 4.922 4.320 -0.004 0.000 0.328 140 A C 0.811 178.360 177.584 -0.058 0.000 1.158 140 A CA 0.124 52.138 52.037 -0.038 0.000 0.821 140 A CB 0.666 19.646 19.000 -0.034 0.000 1.170 140 A HN 0.323 nan 8.150 nan 0.000 0.490 141 G N 0.129 108.892 108.800 -0.061 0.000 2.157 141 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.239 141 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.239 141 G C 0.044 174.881 174.900 -0.106 0.000 0.982 141 G CA 0.115 45.161 45.100 -0.091 0.000 0.650 141 G HN 1.421 nan 8.290 nan 0.000 0.527 142 V N 1.171 121.048 119.914 -0.060 0.000 2.334 142 V HA 0.609 4.727 4.120 -0.004 0.000 0.267 142 V C 0.448 176.541 176.094 -0.003 0.000 1.040 142 V CA -0.361 61.927 62.300 -0.020 0.000 0.866 142 V CB 1.441 33.296 31.823 0.054 0.000 1.019 142 V HN 0.437 nan 8.190 nan 0.000 0.468 143 V N 5.189 125.097 119.914 -0.011 0.000 2.513 143 V HA 0.754 4.872 4.120 -0.004 0.000 0.299 143 V C 0.128 176.235 176.094 0.022 0.000 1.035 143 V CA 0.227 62.527 62.300 -0.000 0.000 0.889 143 V CB 2.237 34.049 31.823 -0.018 0.000 0.988 143 V HN 0.902 nan 8.190 nan 0.000 0.440 144 S N 3.494 119.210 115.700 0.027 0.000 2.759 144 S HA 0.429 4.896 4.470 -0.004 0.000 0.310 144 S C 0.825 175.442 174.600 0.030 0.000 1.123 144 S CA 0.351 58.573 58.200 0.037 0.000 0.959 144 S CB 2.041 65.266 63.200 0.040 0.000 1.172 144 S HN 0.912 nan 8.310 nan 0.000 0.539 145 T N 0.306 114.883 114.554 0.038 0.000 3.037 145 T HA 0.454 4.802 4.350 -0.004 0.000 0.251 145 T C 0.846 175.569 174.700 0.039 0.000 1.079 145 T CA 1.333 63.455 62.100 0.038 0.000 1.067 145 T CB -1.104 67.793 68.868 0.048 0.000 0.948 145 T HN 1.567 nan 8.240 nan 0.000 0.496 146 G N 1.089 109.914 108.800 0.041 0.000 2.660 146 G HA2 -0.107 3.850 3.960 -0.004 0.000 0.215 146 G HA3 -0.107 3.850 3.960 -0.004 0.000 0.215 146 G C -0.943 173.993 174.900 0.059 0.000 1.345 146 G CA -0.380 44.743 45.100 0.039 0.000 0.877 146 G HN 0.501 nan 8.290 nan 0.000 0.549 147 L N 0.372 121.627 121.223 0.053 0.000 2.331 147 L HA 0.724 5.062 4.340 -0.004 0.000 0.278 147 L C 0.433 177.375 176.870 0.121 0.000 1.106 147 L CA -0.273 54.615 54.840 0.080 0.000 0.824 147 L CB 0.718 42.779 42.059 0.003 0.000 1.142 147 L HN 0.467 nan 8.230 nan 0.000 0.443 148 I N 4.720 125.391 120.570 0.169 0.000 2.382 148 I HA 0.281 4.449 4.170 -0.004 0.000 0.286 148 I C -0.177 176.046 176.117 0.177 0.000 1.002 148 I CA -0.586 60.795 61.300 0.136 0.000 1.135 148 I CB 1.527 39.570 38.000 0.073 0.000 1.288 148 I HN 0.567 nan 8.210 nan 0.000 0.448 149 Q N 4.925 124.788 119.800 0.105 0.000 2.295 149 Q HA 0.186 4.524 4.340 -0.004 0.000 0.259 149 Q C 0.613 176.500 176.000 -0.188 0.000 0.976 149 Q CA -0.206 55.499 55.803 -0.164 0.000 0.923 149 Q CB 0.979 29.633 28.738 -0.139 0.000 1.185 149 Q HN 0.524 nan 8.270 nan 0.000 0.410 150 N N 2.064 120.598 118.700 -0.276 0.000 2.446 150 N HA 0.018 4.755 4.740 -0.004 0.000 0.179 150 N C 0.841 176.261 175.510 -0.149 0.000 1.054 150 N CA 0.928 53.876 53.050 -0.170 0.000 0.905 150 N CB 0.691 39.085 38.487 -0.155 0.000 0.973 150 N HN 0.887 nan 8.380 nan 0.000 0.448 151 G N 1.606 110.281 108.800 -0.209 0.000 2.176 151 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.232 151 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.232 151 G C -0.187 174.648 174.900 -0.108 0.000 0.986 151 G CA 0.420 45.424 45.100 -0.159 0.000 0.643 151 G HN 0.511 nan 8.290 nan 0.000 0.522 152 D N -1.819 118.528 120.400 -0.088 0.000 2.804 152 D HA 0.309 4.946 4.640 -0.004 0.000 0.308 152 D C 0.639 177.047 176.300 0.180 0.000 1.371 152 D CA -1.037 53.002 54.000 0.066 0.000 0.823 152 D CB -0.949 39.866 40.800 0.026 0.000 1.126 152 D HN 0.574 nan 8.370 nan 0.000 0.467 153 W N 0.438 121.639 121.300 -0.165 0.000 3.834 153 W HA -0.256 4.401 4.660 -0.004 0.000 0.320 153 W C 0.266 176.741 176.519 -0.073 0.000 1.201 153 W CA 1.074 58.335 57.345 -0.140 0.000 0.701 153 W CB -2.559 26.770 29.460 -0.217 0.000 2.264 153 W HN 0.360 nan 8.180 nan 0.000 1.413 154 T N -3.632 110.873 114.554 -0.081 0.000 2.888 154 T HA 0.877 5.225 4.350 -0.004 0.000 0.288 154 T C -0.562 173.792 174.700 -0.575 0.000 1.063 154 T CA -0.857 61.147 62.100 -0.161 0.000 1.010 154 T CB 2.644 71.463 68.868 -0.083 0.000 1.214 154 T HN -0.044 nan 8.240 nan 0.000 0.533 155 F N 0.129 119.760 119.950 -0.532 0.000 2.650 155 F HA 0.690 5.215 4.527 -0.004 0.000 0.320 155 F C -0.288 174.982 175.800 -0.883 0.000 1.091 155 F CA -0.863 56.685 58.000 -0.754 0.000 0.962 155 F CB 2.516 40.848 39.000 -1.113 0.000 1.363 155 F HN 0.964 nan 8.300 nan 0.000 0.482 156 Q N -0.355 119.319 119.800 -0.210 0.000 2.575 156 Q HA 0.695 5.033 4.340 -0.004 0.000 0.290 156 Q C -1.795 174.322 176.000 0.196 0.000 0.963 156 Q CA -1.030 54.787 55.803 0.024 0.000 0.783 156 Q CB 2.589 31.341 28.738 0.023 0.000 1.467 156 Q HN 0.575 nan 8.270 nan 0.000 0.402 157 T N 0.948 115.650 114.554 0.247 0.000 3.193 157 T HA 0.464 4.811 4.350 -0.004 0.000 0.332 157 T C -1.772 173.002 174.700 0.123 0.000 1.208 157 T CA -0.567 61.637 62.100 0.174 0.000 1.080 157 T CB 0.943 69.921 68.868 0.184 0.000 1.180 157 T HN 0.550 nan 8.240 nan 0.000 0.469 158 L N 4.377 125.653 121.223 0.089 0.000 2.272 158 L HA 0.682 5.019 4.340 -0.004 0.000 0.289 158 L C -0.294 176.611 176.870 0.058 0.000 1.032 158 L CA -1.081 53.800 54.840 0.069 0.000 0.810 158 L CB 1.784 43.882 42.059 0.066 0.000 1.205 158 L HN 0.351 nan 8.230 nan 0.000 0.422 159 V N 4.423 124.374 119.914 0.061 0.000 2.257 159 V HA 0.261 4.379 4.120 -0.004 0.000 0.269 159 V C 0.391 176.665 176.094 0.301 0.000 1.040 159 V CA -0.438 61.940 62.300 0.130 0.000 0.813 159 V CB 0.969 32.836 31.823 0.074 0.000 1.065 159 V HN 0.702 nan 8.190 nan 0.000 0.457 160 M N 4.375 124.059 119.600 0.140 0.000 2.245 160 M HA 0.358 4.835 4.480 -0.004 0.000 0.330 160 M C -0.537 175.711 176.300 -0.087 0.000 1.098 160 M CA 0.228 55.540 55.300 0.020 0.000 1.172 160 M CB 0.541 33.095 32.600 -0.076 0.000 1.467 160 M HN 0.451 nan 8.290 nan 0.000 0.454 161 L N 1.649 122.622 121.223 -0.416 0.000 2.406 161 L HA 0.508 4.846 4.340 -0.004 0.000 0.270 161 L C -0.421 176.164 176.870 -0.476 0.000 0.982 161 L CA -0.086 54.373 54.840 -0.634 0.000 0.843 161 L CB 1.070 42.297 42.059 -1.388 0.000 1.225 161 L HN 0.826 nan 8.230 nan 0.000 0.412 162 E N 2.668 122.688 120.200 -0.301 0.000 2.081 162 E HA 0.528 4.876 4.350 -0.004 0.000 0.270 162 E C 0.019 176.485 176.600 -0.223 0.000 1.180 162 E CA 0.328 56.592 56.400 -0.225 0.000 0.926 162 E CB -0.215 29.399 29.700 -0.144 0.000 1.035 162 E HN 0.732 nan 8.360 nan 0.000 0.418 163 T N -2.415 111.994 114.554 -0.241 0.000 2.885 163 T HA 0.512 4.860 4.350 -0.004 0.000 0.322 163 T C -0.243 174.383 174.700 -0.124 0.000 1.387 163 T CA -0.080 61.921 62.100 -0.165 0.000 1.041 163 T CB 0.855 69.615 68.868 -0.180 0.000 1.287 163 T HN 1.279 nan 8.240 nan 0.000 0.491 164 V N 0.308 120.195 119.914 -0.044 0.000 2.408 164 V HA 0.645 4.763 4.120 -0.004 0.000 0.267 164 V C -2.620 173.516 176.094 0.070 0.000 1.047 164 V CA -1.789 60.511 62.300 0.001 0.000 0.937 164 V CB -0.103 31.727 31.823 0.012 0.000 0.999 164 V HN 0.802 nan 8.190 nan 0.000 0.472 165 P HA 0.341 nan 4.420 nan 0.000 0.264 165 P C 0.086 177.521 177.300 0.225 0.000 1.229 165 P CA 0.582 63.861 63.100 0.297 0.000 0.780 165 P CB 0.122 32.081 31.700 0.431 0.000 0.808 166 R N 2.523 123.142 120.500 0.198 0.000 2.234 166 R HA 0.410 4.748 4.340 -0.004 0.000 0.324 166 R C 0.431 176.768 176.300 0.062 0.000 1.054 166 R CA -0.467 55.692 56.100 0.097 0.000 0.912 166 R CB -0.479 29.857 30.300 0.061 0.000 1.030 166 R HN 0.513 nan 8.270 nan 0.000 0.455 167 S N 1.052 116.774 115.700 0.037 0.000 2.549 167 S HA 0.432 4.899 4.470 -0.004 0.000 0.286 167 S C 1.606 176.194 174.600 -0.020 0.000 1.314 167 S CA 0.827 59.028 58.200 0.002 0.000 1.062 167 S CB 1.000 64.198 63.200 -0.004 0.000 0.865 167 S HN 1.845 nan 8.310 nan 0.000 0.498 168 G N 0.462 109.237 108.800 -0.042 0.000 2.213 168 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.236 168 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.236 168 G C -0.048 174.807 174.900 -0.074 0.000 0.991 168 G CA 0.058 45.128 45.100 -0.049 0.000 0.629 168 G HN 1.100 nan 8.290 nan 0.000 0.517 169 E N 0.370 120.511 120.200 -0.098 0.000 2.229 169 E HA 0.666 5.014 4.350 -0.004 0.000 0.283 169 E C -0.178 176.268 176.600 -0.256 0.000 1.030 169 E CA 0.037 56.309 56.400 -0.215 0.000 0.836 169 E CB 1.770 31.296 29.700 -0.290 0.000 1.068 169 E HN 1.101 nan 8.360 nan 0.000 0.401 170 V N 4.120 123.887 119.914 -0.244 0.000 2.313 170 V HA 0.326 4.444 4.120 -0.004 0.000 0.278 170 V C -1.069 174.997 176.094 -0.046 0.000 1.017 170 V CA -0.805 61.439 62.300 -0.093 0.000 0.823 170 V CB -0.322 31.489 31.823 -0.021 0.000 1.010 170 V HN 0.765 nan 8.190 nan 0.000 0.443 171 Y N 2.121 122.595 120.300 0.289 0.000 2.299 171 Y HA 0.534 5.082 4.550 -0.004 0.000 0.326 171 Y C 1.009 177.155 175.900 0.410 0.000 1.164 171 Y CA -0.315 58.013 58.100 0.379 0.000 1.234 171 Y CB 1.313 40.038 38.460 0.440 0.000 1.219 171 Y HN 0.463 nan 8.280 nan 0.000 0.497 172 T N 2.499 117.388 114.554 0.557 0.000 2.807 172 T HA 0.285 4.633 4.350 -0.004 0.000 0.279 172 T C -1.053 173.790 174.700 0.238 0.000 0.993 172 T CA -0.606 61.698 62.100 0.339 0.000 0.970 172 T CB 0.856 69.850 68.868 0.210 0.000 0.950 172 T HN 0.797 nan 8.240 nan 0.000 0.441 173 c N 4.542 123.094 118.600 -0.081 0.000 2.295 173 c HA 0.628 5.196 4.570 -0.004 0.000 0.331 173 c C -0.070 173.894 174.090 -0.210 0.000 1.280 173 c CA -0.324 55.724 56.329 -0.468 0.000 1.746 173 c CB -0.145 41.921 42.510 -0.740 0.000 2.328 173 c HN 0.922 nan 8.230 nan 0.000 0.521 174 Q N 4.091 123.797 119.800 -0.157 0.000 2.365 174 Q HA 0.747 5.085 4.340 -0.004 0.000 0.269 174 Q C -1.793 174.147 176.000 -0.101 0.000 1.061 174 Q CA -0.491 55.256 55.803 -0.092 0.000 0.816 174 Q CB 2.135 30.839 28.738 -0.056 0.000 1.325 174 Q HN 0.678 nan 8.270 nan 0.000 0.446 175 V N 3.223 123.079 119.914 -0.097 0.000 2.569 175 V HA 0.338 4.456 4.120 -0.004 0.000 0.301 175 V C -1.208 174.842 176.094 -0.072 0.000 1.044 175 V CA -0.683 61.553 62.300 -0.106 0.000 0.874 175 V CB 2.049 33.790 31.823 -0.136 0.000 1.002 175 V HN 0.812 nan 8.190 nan 0.000 0.424 176 E N 3.811 123.973 120.200 -0.064 0.000 2.158 176 E HA 0.572 4.919 4.350 -0.004 0.000 0.271 176 E C -0.987 175.602 176.600 -0.017 0.000 0.911 176 E CA -0.458 55.919 56.400 -0.038 0.000 0.767 176 E CB 1.486 31.164 29.700 -0.037 0.000 1.120 176 E HN 0.706 nan 8.360 nan 0.000 0.405 177 H N 2.979 121.977 119.070 -0.120 0.000 2.996 177 H HA 0.199 4.752 4.556 -0.004 0.000 0.368 177 H C -2.252 173.041 175.328 -0.059 0.000 1.185 177 H CA -2.177 53.795 56.048 -0.126 0.000 1.160 177 H CB 2.317 31.975 29.762 -0.173 0.000 1.820 177 H HN 0.285 nan 8.280 nan 0.000 0.547 178 P HA -0.107 nan 4.420 nan 0.000 0.230 178 P C 1.235 178.487 177.300 -0.080 0.000 1.158 178 P CA 1.169 64.109 63.100 -0.266 0.000 0.769 178 P CB 0.181 31.695 31.700 -0.310 0.000 0.807 179 S N -1.533 114.218 115.700 0.084 0.000 2.447 179 S HA 0.009 4.476 4.470 -0.004 0.000 0.233 179 S C 0.880 175.555 174.600 0.125 0.000 1.006 179 S CA 0.423 58.752 58.200 0.214 0.000 0.957 179 S CB -1.238 62.208 63.200 0.409 0.000 0.773 179 S HN 0.091 nan 8.310 nan 0.000 0.507 180 V N -1.087 118.883 119.914 0.093 0.000 2.914 180 V HA 0.723 4.840 4.120 -0.004 0.000 0.314 180 V C 1.165 177.270 176.094 0.019 0.000 1.084 180 V CA -0.285 62.046 62.300 0.051 0.000 0.963 180 V CB 1.242 33.093 31.823 0.047 0.000 1.025 180 V HN 0.283 nan 8.190 nan 0.000 0.432 181 T N -0.347 114.214 114.554 0.011 0.000 2.939 181 T HA 0.128 4.476 4.350 -0.004 0.000 0.254 181 T C 0.851 175.548 174.700 -0.006 0.000 1.041 181 T CA 0.969 63.069 62.100 0.000 0.000 1.142 181 T CB -0.091 68.778 68.868 0.001 0.000 0.874 181 T HN 0.711 nan 8.240 nan 0.000 0.452 182 S N 2.721 118.418 115.700 -0.006 0.000 2.593 182 S HA 0.632 5.100 4.470 -0.004 0.000 0.297 182 S C -2.697 171.892 174.600 -0.018 0.000 1.112 182 S CA -1.177 57.014 58.200 -0.015 0.000 1.043 182 S CB 1.491 64.680 63.200 -0.017 0.000 1.054 182 S HN 0.272 nan 8.310 nan 0.000 0.516 183 P HA 0.231 nan 4.420 nan 0.000 0.271 183 P C -0.989 176.285 177.300 -0.043 0.000 1.218 183 P CA -0.242 62.834 63.100 -0.040 0.000 0.780 183 P CB 0.334 32.000 31.700 -0.058 0.000 0.901 184 L N 1.972 123.168 121.223 -0.044 0.000 2.312 184 L HA 0.512 4.849 4.340 -0.004 0.000 0.281 184 L C 0.830 177.664 176.870 -0.060 0.000 1.070 184 L CA -0.292 54.522 54.840 -0.042 0.000 0.805 184 L CB 1.071 43.108 42.059 -0.036 0.000 1.174 184 L HN 0.432 nan 8.230 nan 0.000 0.434 185 T N 0.016 114.540 114.554 -0.050 0.000 2.876 185 T HA 0.742 5.089 4.350 -0.004 0.000 0.289 185 T C -0.681 174.009 174.700 -0.017 0.000 1.014 185 T CA -0.716 61.352 62.100 -0.053 0.000 0.986 185 T CB 2.065 70.892 68.868 -0.068 0.000 1.021 185 T HN 0.202 nan 8.240 nan 0.000 0.458 186 V N 2.396 122.308 119.914 -0.004 0.000 2.709 186 V HA 0.515 4.632 4.120 -0.004 0.000 0.308 186 V C -0.357 175.808 176.094 0.118 0.000 1.062 186 V CA -0.856 61.474 62.300 0.051 0.000 0.901 186 V CB 1.877 33.729 31.823 0.048 0.000 1.003 186 V HN 1.014 nan 8.190 nan 0.000 0.425 187 E N 2.507 122.803 120.200 0.159 0.000 2.212 187 E HA 0.561 4.909 4.350 -0.004 0.000 0.270 187 E C -1.538 175.272 176.600 0.351 0.000 0.956 187 E CA -0.563 55.976 56.400 0.232 0.000 0.825 187 E CB 2.658 32.446 29.700 0.147 0.000 1.167 187 E HN 0.620 nan 8.360 nan 0.000 0.400 188 W N 1.861 123.284 121.300 0.205 0.000 3.217 188 W HA 0.366 5.024 4.660 -0.004 0.000 0.323 188 W C -1.227 175.432 176.519 0.232 0.000 1.216 188 W CA -0.403 57.070 57.345 0.213 0.000 1.194 188 W CB 1.214 30.827 29.460 0.255 0.000 1.397 188 W HN 0.515 nan 8.180 nan 0.000 0.537 189 R N 0.000 120.137 120.500 -0.605 0.000 2.786 189 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 189 R CA 0.000 55.819 56.100 -0.469 0.000 0.921 189 R CB 0.000 30.141 30.300 -0.265 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535