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 2fv8_1_A DATA FIRST_RESID -4 DATA SEQUENCE YFQSMXXXIR KKLVVVGDGA CGKTCLLIVF SKDEFPXXXX XXXFENYVAD DATA SEQUENCE IEVDGKQVEL ALWDTAGQED YDRLRPLSYP DTDVILMCFS VDSPDSLENI DATA SEQUENCE PEKWVPEVKH FCPNVPIILV ANKKDLRSDE HVRTELARMK QEPVRTDDGR DATA SEQUENCE AMAVRIQAYD YLECSAKTKE GVREVFETAT RAALQKRYGS 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 -4 Y HA 0.000 nan 4.550 nan 0.000 0.201 -4 Y C 0.000 175.900 175.900 -0.001 0.000 1.272 -4 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 -4 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 -3 F N 1.775 121.724 119.950 -0.002 0.000 2.748 -3 F HA 0.136 4.662 4.527 -0.002 0.000 0.299 -3 F C 1.684 177.487 175.800 0.004 0.000 1.154 -3 F CA 1.665 59.664 58.000 -0.001 0.000 1.446 -3 F CB -0.920 38.076 39.000 -0.006 0.000 1.112 -3 F HN 0.587 nan 8.300 nan 0.000 0.584 -2 Q N -0.643 119.160 119.800 0.005 0.000 2.369 -2 Q HA -0.111 4.228 4.340 -0.002 0.000 0.206 -2 Q C 2.271 178.276 176.000 0.010 0.000 0.963 -2 Q CA 1.215 57.023 55.803 0.008 0.000 0.894 -2 Q CB -0.165 28.577 28.738 0.007 0.000 0.965 -2 Q HN 0.625 nan 8.270 nan 0.000 0.475 -1 S N -0.589 115.115 115.700 0.008 0.000 2.603 -1 S HA 0.090 4.559 4.470 -0.002 0.000 0.220 -1 S C 0.754 175.361 174.600 0.012 0.000 0.967 -1 S CA -0.106 58.100 58.200 0.010 0.000 0.920 -1 S CB 0.159 63.363 63.200 0.008 0.000 0.773 -1 S HN 0.163 nan 8.310 nan 0.000 0.529 5 R N 5.390 125.909 120.500 0.033 0.000 2.338 5 R HA 0.690 5.029 4.340 -0.002 0.000 0.317 5 R C -0.833 175.495 176.300 0.045 0.000 0.968 5 R CA -0.913 55.212 56.100 0.042 0.000 0.849 5 R CB 1.752 32.078 30.300 0.042 0.000 1.128 5 R HN 0.292 nan 8.270 nan 0.000 0.448 6 K N 2.084 122.520 120.400 0.059 0.000 2.477 6 K HA 0.359 4.678 4.320 -0.002 0.000 0.255 6 K C -1.054 175.599 176.600 0.088 0.000 0.952 6 K CA -0.894 55.426 56.287 0.055 0.000 0.826 6 K CB 2.739 35.264 32.500 0.041 0.000 1.331 6 K HN 0.366 nan 8.250 nan 0.000 0.437 7 K N 2.303 122.742 120.400 0.066 0.000 2.323 7 K HA 0.449 4.767 4.320 -0.002 0.000 0.259 7 K C -1.224 175.415 176.600 0.066 0.000 0.947 7 K CA -0.637 55.702 56.287 0.087 0.000 0.819 7 K CB 1.245 33.733 32.500 -0.021 0.000 1.109 7 K HN 0.597 nan 8.250 nan 0.000 0.429 8 L N 4.837 126.151 121.223 0.151 0.000 2.341 8 L HA 0.574 4.913 4.340 -0.002 0.000 0.278 8 L C -1.547 175.439 176.870 0.192 0.000 1.005 8 L CA -0.825 54.093 54.840 0.130 0.000 0.818 8 L CB 1.764 43.911 42.059 0.147 0.000 1.259 8 L HN 0.420 nan 8.230 nan 0.000 0.418 9 V N 5.289 125.275 119.914 0.121 0.000 2.495 9 V HA 0.415 4.534 4.120 -0.002 0.000 0.298 9 V C -0.264 175.893 176.094 0.105 0.000 1.031 9 V CA -0.656 61.740 62.300 0.160 0.000 0.871 9 V CB 1.903 33.804 31.823 0.130 0.000 0.988 9 V HN 0.523 nan 8.190 nan 0.000 0.432 10 V N 5.888 125.859 119.914 0.096 0.000 2.383 10 V HA 0.590 4.709 4.120 -0.002 0.000 0.275 10 V C 0.067 176.129 176.094 -0.054 0.000 1.036 10 V CA -0.337 61.962 62.300 -0.002 0.000 0.889 10 V CB 1.468 33.282 31.823 -0.016 0.000 0.985 10 V HN 0.766 nan 8.190 nan 0.000 0.459 11 V N 2.181 122.006 119.914 -0.149 0.000 3.074 11 V HA 1.162 5.280 4.120 -0.002 0.000 0.314 11 V C 0.011 175.712 176.094 -0.655 0.000 1.117 11 V CA -0.051 62.020 62.300 -0.381 0.000 1.014 11 V CB 1.659 33.343 31.823 -0.233 0.000 1.057 11 V HN 1.548 nan 8.190 nan 0.000 0.438 12 G N 0.903 108.905 108.800 -1.329 0.000 2.326 12 G HA2 0.237 4.196 3.960 -0.002 0.000 0.413 12 G HA3 0.237 4.196 3.960 -0.002 0.000 0.413 12 G C -1.503 173.085 174.900 -0.520 0.000 1.444 12 G CA -0.582 43.888 45.100 -1.050 0.000 1.002 12 G HN 1.002 nan 8.290 nan 0.000 0.649 13 D N 0.031 120.438 120.400 0.012 0.000 2.478 13 D HA 0.431 5.070 4.640 -0.002 0.000 0.234 13 D C 1.427 177.805 176.300 0.130 0.000 1.154 13 D CA 1.348 55.512 54.000 0.275 0.000 0.874 13 D CB 0.604 41.573 40.800 0.281 0.000 1.198 13 D HN 0.866 nan 8.370 nan 0.000 0.455 14 G N 0.222 109.117 108.800 0.158 0.000 2.321 14 G HA2 0.311 4.270 3.960 -0.002 0.000 0.237 14 G HA3 0.311 4.270 3.960 -0.002 0.000 0.237 14 G C 0.813 175.762 174.900 0.082 0.000 1.282 14 G CA 0.236 45.398 45.100 0.104 0.000 0.886 14 G HN 0.964 nan 8.290 nan 0.000 0.528 15 A N -0.042 122.813 122.820 0.059 0.000 3.172 15 A HA -0.277 4.042 4.320 -0.002 0.000 0.263 15 A C 1.872 179.485 177.584 0.049 0.000 1.215 15 A CA 1.893 53.962 52.037 0.053 0.000 1.065 15 A CB -2.178 16.857 19.000 0.058 0.000 1.148 15 A HN 2.417 nan 8.150 nan 0.000 0.904 16 C N -1.649 117.674 119.300 0.039 0.000 2.697 16 C HA 0.572 5.031 4.460 -0.002 0.000 0.267 16 C C 2.001 176.986 174.990 -0.007 0.000 1.278 16 C CA 0.779 59.813 59.018 0.028 0.000 1.708 16 C CB -0.956 26.807 27.740 0.037 0.000 1.860 16 C HN 2.614 nan 8.230 nan 0.000 0.589 17 G N 1.096 109.895 108.800 -0.001 0.000 2.138 17 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.193 17 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.193 17 G C 0.763 175.644 174.900 -0.031 0.000 0.998 17 G CA 0.362 45.463 45.100 0.002 0.000 0.668 17 G HN 0.572 nan 8.290 nan 0.000 0.516 18 K N -0.263 120.105 120.400 -0.054 0.000 2.002 18 K HA -0.069 4.250 4.320 -0.002 0.000 0.209 18 K C 2.551 179.084 176.600 -0.113 0.000 1.048 18 K CA 1.929 58.167 56.287 -0.082 0.000 0.930 18 K CB -0.369 32.081 32.500 -0.083 0.000 0.714 18 K HN 0.328 nan 8.250 nan 0.000 0.438 19 T N 0.957 115.451 114.554 -0.101 0.000 2.777 19 T HA -0.141 4.208 4.350 -0.002 0.000 0.266 19 T C 2.200 176.794 174.700 -0.177 0.000 1.040 19 T CA 1.099 63.105 62.100 -0.158 0.000 1.141 19 T CB -0.416 68.424 68.868 -0.046 0.000 0.868 19 T HN 0.285 nan 8.240 nan 0.000 0.444 20 C N 0.940 120.187 119.300 -0.088 0.000 2.440 20 C HA 0.079 4.538 4.460 -0.002 0.000 0.278 20 C C 2.624 177.617 174.990 0.005 0.000 1.295 20 C CA 0.079 59.067 59.018 -0.051 0.000 1.738 20 C CB -1.311 26.468 27.740 0.065 0.000 1.987 20 C HN 0.486 nan 8.230 nan 0.000 0.492 21 L N 0.554 121.780 121.223 0.005 0.000 2.042 21 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 21 L C 2.219 179.116 176.870 0.045 0.000 1.076 21 L CA 1.948 56.821 54.840 0.055 0.000 0.749 21 L CB -0.606 41.472 42.059 0.032 0.000 0.893 21 L HN 0.295 nan 8.230 nan 0.000 0.432 22 L N -1.290 119.833 121.223 -0.167 0.000 2.156 22 L HA -0.154 4.184 4.340 -0.002 0.000 0.208 22 L C 2.433 179.049 176.870 -0.423 0.000 1.095 22 L CA 0.974 55.570 54.840 -0.408 0.000 0.770 22 L CB -0.342 41.102 42.059 -1.026 0.000 0.914 22 L HN 0.255 nan 8.230 nan 0.000 0.439 23 I N -0.972 119.399 120.570 -0.333 0.000 2.226 23 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 23 I C 2.359 178.415 176.117 -0.101 0.000 1.100 23 I CA 1.015 62.228 61.300 -0.146 0.000 1.374 23 I CB -0.210 37.736 38.000 -0.090 0.000 1.057 23 I HN 0.017 nan 8.210 nan 0.000 0.413 24 V N 0.487 120.382 119.914 -0.031 0.000 2.427 24 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 24 V C 2.227 178.315 176.094 -0.010 0.000 1.051 24 V CA 1.680 63.995 62.300 0.025 0.000 1.048 24 V CB -0.695 31.198 31.823 0.116 0.000 0.666 24 V HN 0.366 nan 8.190 nan 0.000 0.456 25 F N 2.201 122.027 119.950 -0.207 0.000 2.102 25 F HA -0.196 4.330 4.527 -0.002 0.000 0.298 25 F C 2.632 178.246 175.800 -0.310 0.000 1.105 25 F CA 1.916 59.705 58.000 -0.352 0.000 1.239 25 F CB -0.433 38.021 39.000 -0.910 0.000 0.991 25 F HN 0.252 nan 8.300 nan 0.000 0.474 26 S N -0.738 114.674 115.700 -0.479 0.000 2.406 26 S HA -0.017 4.452 4.470 -0.002 0.000 0.224 26 S C 1.761 176.126 174.600 -0.392 0.000 1.030 26 S CA 0.710 58.526 58.200 -0.639 0.000 0.958 26 S CB -0.361 62.230 63.200 -1.016 0.000 0.811 26 S HN 0.428 nan 8.310 nan 0.000 0.489 27 K N 0.293 120.541 120.400 -0.253 0.000 2.360 27 K HA 0.191 4.510 4.320 -0.002 0.000 0.196 27 K C -0.140 176.398 176.600 -0.104 0.000 1.049 27 K CA 0.573 56.772 56.287 -0.146 0.000 1.049 27 K CB 0.170 32.610 32.500 -0.100 0.000 0.881 27 K HN 0.263 nan 8.250 nan 0.000 0.542 28 D N 0.383 120.717 120.400 -0.109 0.000 3.077 28 D HA -0.195 4.444 4.640 -0.002 0.000 0.217 28 D C -0.658 175.637 176.300 -0.008 0.000 1.162 28 D CA 1.734 55.700 54.000 -0.057 0.000 0.943 28 D CB -0.553 40.209 40.800 -0.062 0.000 1.122 28 D HN 0.470 nan 8.370 nan 0.000 0.413 29 E N -0.462 119.739 120.200 0.002 0.000 2.256 29 E HA 0.531 4.880 4.350 -0.002 0.000 0.268 29 E C -0.766 175.884 176.600 0.082 0.000 0.877 29 E CA -0.660 55.766 56.400 0.043 0.000 0.757 29 E CB 0.758 30.467 29.700 0.015 0.000 1.183 29 E HN 0.239 nan 8.360 nan 0.000 0.418 30 F N 4.677 124.612 119.950 -0.024 0.000 2.504 30 F HA 0.424 4.950 4.527 -0.002 0.000 0.369 30 F C -1.131 174.659 175.800 -0.017 0.000 1.082 30 F CA -1.738 56.250 58.000 -0.021 0.000 1.216 30 F CB 0.651 39.641 39.000 -0.016 0.000 1.108 30 F HN 0.461 nan 8.300 nan 0.000 0.554 40 E N 0.063 119.990 120.200 -0.455 0.000 2.337 40 E HA 0.199 4.548 4.350 -0.002 0.000 0.271 40 E C -2.185 174.144 176.600 -0.452 0.000 1.276 40 E CA -0.691 55.294 56.400 -0.691 0.000 0.937 40 E CB 0.739 29.656 29.700 -1.305 0.000 1.396 40 E HN 0.278 nan 8.360 nan 0.000 0.394 41 N N 0.907 119.329 118.700 -0.465 0.000 2.372 41 N HA 0.379 5.117 4.740 -0.002 0.000 0.285 41 N C -1.667 173.677 175.510 -0.277 0.000 1.008 41 N CA -0.302 52.471 53.050 -0.461 0.000 0.880 41 N CB 1.007 38.974 38.487 -0.867 0.000 1.239 41 N HN 0.356 nan 8.380 nan 0.000 0.484 42 Y N 1.441 121.611 120.300 -0.216 0.000 2.393 42 Y HA 0.540 5.089 4.550 -0.002 0.000 0.341 42 Y C -0.871 175.029 175.900 0.000 0.000 0.988 42 Y CA -0.788 57.246 58.100 -0.111 0.000 1.078 42 Y CB 1.160 39.645 38.460 0.042 0.000 1.203 42 Y HN 0.214 nan 8.280 nan 0.000 0.453 43 V N 5.992 125.641 119.914 -0.442 0.000 2.394 43 V HA 0.696 4.815 4.120 -0.002 0.000 0.282 43 V C -0.164 175.662 176.094 -0.447 0.000 1.031 43 V CA -0.584 61.554 62.300 -0.270 0.000 0.881 43 V CB 0.955 32.676 31.823 -0.170 0.000 0.982 43 V HN 0.916 nan 8.190 nan 0.000 0.451 44 A N 3.896 126.674 122.820 -0.071 0.000 2.276 44 A HA 0.620 4.939 4.320 -0.002 0.000 0.316 44 A C -0.422 177.180 177.584 0.031 0.000 1.229 44 A CA -0.642 51.417 52.037 0.037 0.000 0.851 44 A CB 0.329 19.527 19.000 0.331 0.000 1.165 44 A HN 0.756 nan 8.150 nan 0.000 0.513 45 D N 1.906 122.299 120.400 -0.012 0.000 2.277 45 D HA 0.546 5.185 4.640 -0.002 0.000 0.249 45 D C -0.305 176.016 176.300 0.036 0.000 1.134 45 D CA 0.688 54.691 54.000 0.006 0.000 0.863 45 D CB 1.120 41.908 40.800 -0.021 0.000 1.143 45 D HN 0.426 nan 8.370 nan 0.000 0.458 46 I N 0.857 121.460 120.570 0.055 0.000 2.686 46 I HA 0.209 4.377 4.170 -0.002 0.000 0.295 46 I C -0.063 176.085 176.117 0.051 0.000 1.114 46 I CA -0.973 60.368 61.300 0.068 0.000 1.038 46 I CB 2.636 40.705 38.000 0.115 0.000 1.238 46 I HN 0.119 nan 8.210 nan 0.000 0.420 47 E N 4.792 125.019 120.200 0.044 0.000 2.174 47 E HA 0.590 4.939 4.350 -0.002 0.000 0.282 47 E C -1.654 174.972 176.600 0.043 0.000 0.992 47 E CA -0.491 55.931 56.400 0.037 0.000 0.803 47 E CB 1.416 31.132 29.700 0.027 0.000 1.090 47 E HN 0.387 nan 8.360 nan 0.000 0.396 48 V N 4.844 124.783 119.914 0.041 0.000 2.525 48 V HA 0.183 4.302 4.120 -0.002 0.000 0.299 48 V C -0.745 175.369 176.094 0.034 0.000 1.034 48 V CA -0.932 61.393 62.300 0.042 0.000 0.863 48 V CB 1.732 33.583 31.823 0.047 0.000 0.999 48 V HN 0.897 nan 8.190 nan 0.000 0.423 49 D N 3.970 124.388 120.400 0.031 0.000 2.686 49 D HA -0.186 4.453 4.640 -0.002 0.000 0.235 49 D C 1.349 177.663 176.300 0.023 0.000 1.160 49 D CA 1.855 55.870 54.000 0.026 0.000 0.645 49 D CB -1.083 39.733 40.800 0.026 0.000 1.039 49 D HN 1.547 nan 8.370 nan 0.000 0.423 50 G N -1.703 107.111 108.800 0.022 0.000 2.155 50 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.257 50 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.257 50 G C 0.257 175.168 174.900 0.019 0.000 0.983 50 G CA 0.749 45.861 45.100 0.019 0.000 0.676 50 G HN 0.561 nan 8.290 nan 0.000 0.528 51 K N -0.203 120.210 120.400 0.022 0.000 2.371 51 K HA 0.622 4.941 4.320 -0.002 0.000 0.251 51 K C -0.189 176.425 176.600 0.024 0.000 0.934 51 K CA -0.967 55.333 56.287 0.021 0.000 0.798 51 K CB 1.858 34.371 32.500 0.022 0.000 1.204 51 K HN 0.319 nan 8.250 nan 0.000 0.427 52 Q N 1.320 121.133 119.800 0.021 0.000 2.295 52 Q HA 0.353 4.691 4.340 -0.002 0.000 0.259 52 Q C -0.329 175.686 176.000 0.025 0.000 0.976 52 Q CA -0.159 55.656 55.803 0.021 0.000 0.923 52 Q CB 1.252 29.998 28.738 0.014 0.000 1.185 52 Q HN 0.415 nan 8.270 nan 0.000 0.410 53 V N 2.230 122.164 119.914 0.033 0.000 2.555 53 V HA 0.313 4.432 4.120 -0.002 0.000 0.302 53 V C -0.056 176.064 176.094 0.044 0.000 1.038 53 V CA -0.826 61.498 62.300 0.041 0.000 0.887 53 V CB 2.107 33.961 31.823 0.051 0.000 0.991 53 V HN 0.680 nan 8.190 nan 0.000 0.434 54 E N 3.424 123.649 120.200 0.042 0.000 2.092 54 E HA 0.462 4.810 4.350 -0.002 0.000 0.271 54 E C -1.551 175.091 176.600 0.071 0.000 0.919 54 E CA -0.735 55.690 56.400 0.041 0.000 0.760 54 E CB 1.523 31.237 29.700 0.025 0.000 1.106 54 E HN 0.563 nan 8.360 nan 0.000 0.408 55 L N 4.415 125.697 121.223 0.099 0.000 2.265 55 L HA 0.512 4.851 4.340 -0.002 0.000 0.289 55 L C -0.767 176.207 176.870 0.172 0.000 1.033 55 L CA -0.232 54.694 54.840 0.143 0.000 0.814 55 L CB 1.140 43.308 42.059 0.181 0.000 1.203 55 L HN 0.561 nan 8.230 nan 0.000 0.423 56 A N 6.626 129.568 122.820 0.203 0.000 2.320 56 A HA 0.634 4.953 4.320 -0.002 0.000 0.287 56 A C -0.752 177.077 177.584 0.407 0.000 1.181 56 A CA -0.424 51.776 52.037 0.272 0.000 0.831 56 A CB 0.003 19.215 19.000 0.354 0.000 1.102 56 A HN 0.728 nan 8.150 nan 0.000 0.513 57 L N 2.439 123.883 121.223 0.369 0.000 2.287 57 L HA 0.437 4.776 4.340 -0.002 0.000 0.287 57 L C -1.186 175.913 176.870 0.382 0.000 1.022 57 L CA -0.326 54.774 54.840 0.434 0.000 0.814 57 L CB 1.087 43.419 42.059 0.454 0.000 1.217 57 L HN 0.745 nan 8.230 nan 0.000 0.420 58 W N 2.133 123.550 121.300 0.194 0.000 2.475 58 W HA 0.377 5.036 4.660 -0.002 0.000 0.317 58 W C -0.146 176.456 176.519 0.139 0.000 1.046 58 W CA -0.431 57.006 57.345 0.153 0.000 1.215 58 W CB 1.362 30.868 29.460 0.076 0.000 1.335 58 W HN 0.280 nan 8.180 nan 0.000 0.471 59 D N 0.961 121.557 120.400 0.325 0.000 2.217 59 D HA 0.246 4.885 4.640 -0.002 0.000 0.243 59 D C 0.924 177.322 176.300 0.164 0.000 1.054 59 D CA -0.258 53.868 54.000 0.211 0.000 0.838 59 D CB 1.611 42.565 40.800 0.256 0.000 1.162 59 D HN 0.401 nan 8.370 nan 0.000 0.472 60 T N 0.296 114.907 114.554 0.094 0.000 3.086 60 T HA 0.417 4.765 4.350 -0.002 0.000 0.250 60 T C 0.861 175.610 174.700 0.082 0.000 1.074 60 T CA -0.269 61.875 62.100 0.073 0.000 0.988 60 T CB 0.009 68.895 68.868 0.030 0.000 0.988 60 T HN 0.407 nan 8.240 nan 0.000 0.530 61 A N 0.738 123.602 122.820 0.072 0.000 2.565 61 A HA 0.501 4.820 4.320 -0.002 0.000 0.237 61 A C 1.761 179.407 177.584 0.103 0.000 1.053 61 A CA 0.371 52.455 52.037 0.078 0.000 0.755 61 A CB -1.078 17.959 19.000 0.062 0.000 0.980 61 A HN 1.506 nan 8.150 nan 0.000 0.506 62 G N 1.167 110.043 108.800 0.127 0.000 2.179 62 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.260 62 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.260 62 G C 0.488 175.537 174.900 0.248 0.000 0.977 62 G CA 0.853 46.049 45.100 0.160 0.000 0.641 62 G HN 0.873 nan 8.290 nan 0.000 0.533 63 Q N -0.816 119.131 119.800 0.245 0.000 2.171 63 Q HA 0.275 4.613 4.340 -0.002 0.000 0.218 63 Q C 1.650 177.837 176.000 0.312 0.000 0.822 63 Q CA 0.242 56.242 55.803 0.329 0.000 0.987 63 Q CB 0.420 29.271 28.738 0.187 0.000 1.144 63 Q HN 0.521 nan 8.270 nan 0.000 0.494 64 E N 1.024 121.381 120.200 0.263 0.000 2.204 64 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 64 E C 0.606 177.280 176.600 0.124 0.000 0.990 64 E CA 1.128 57.700 56.400 0.287 0.000 0.821 64 E CB 0.143 30.018 29.700 0.292 0.000 0.750 64 E HN 0.225 nan 8.360 nan 0.000 0.477 65 D N -1.275 119.087 120.400 -0.063 0.000 2.349 65 D HA 0.013 4.652 4.640 -0.002 0.000 0.214 65 D C -0.637 175.358 176.300 -0.508 0.000 1.063 65 D CA 0.218 54.014 54.000 -0.339 0.000 0.847 65 D CB 0.245 40.708 40.800 -0.562 0.000 0.933 65 D HN 0.195 nan 8.370 nan 0.000 0.513 66 Y N 0.929 121.268 120.300 0.065 0.000 2.842 66 Y HA 0.213 4.762 4.550 -0.002 0.000 0.334 66 Y C 0.851 176.779 175.900 0.046 0.000 1.019 66 Y CA -0.997 57.131 58.100 0.047 0.000 1.258 66 Y CB 0.933 39.418 38.460 0.041 0.000 1.106 66 Y HN -0.255 nan 8.280 nan 0.000 0.545 67 D N 0.510 120.983 120.400 0.121 0.000 2.219 67 D HA -0.097 4.542 4.640 -0.002 0.000 0.205 67 D C 1.835 178.198 176.300 0.106 0.000 0.970 67 D CA 1.003 55.063 54.000 0.101 0.000 0.851 67 D CB 0.399 41.238 40.800 0.064 0.000 0.943 67 D HN 0.343 nan 8.370 nan 0.000 0.488 68 R N 0.077 120.642 120.500 0.109 0.000 2.127 68 R HA 0.146 4.485 4.340 -0.002 0.000 0.217 68 R C 2.449 178.780 176.300 0.052 0.000 1.074 68 R CA 0.136 56.286 56.100 0.082 0.000 0.991 68 R CB -0.667 29.681 30.300 0.080 0.000 0.895 68 R HN 0.286 nan 8.270 nan 0.000 0.450 69 L N -0.032 121.235 121.223 0.074 0.000 2.072 69 L HA 0.003 4.342 4.340 -0.002 0.000 0.205 69 L C 2.756 179.619 176.870 -0.011 0.000 1.079 69 L CA 1.007 55.865 54.840 0.031 0.000 0.752 69 L CB -0.436 41.640 42.059 0.028 0.000 0.906 69 L HN 0.105 nan 8.230 nan 0.000 0.436 70 R N 0.654 121.165 120.500 0.019 0.000 2.096 70 R HA -0.171 4.168 4.340 -0.002 0.000 0.240 70 R C -0.590 175.533 176.300 -0.294 0.000 1.139 70 R CA 1.880 57.953 56.100 -0.046 0.000 0.952 70 R CB -1.100 29.251 30.300 0.085 0.000 0.854 70 R HN 0.237 nan 8.270 nan 0.000 0.436 71 P HA -0.080 nan 4.420 nan 0.000 0.231 71 P C 0.617 177.645 177.300 -0.453 0.000 1.158 71 P CA 0.944 63.677 63.100 -0.611 0.000 0.763 71 P CB -0.046 31.070 31.700 -0.973 0.000 0.805 72 L N -1.542 119.520 121.223 -0.268 0.000 2.456 72 L HA -0.075 4.264 4.340 -0.002 0.000 0.224 72 L C 1.913 178.669 176.870 -0.189 0.000 1.148 72 L CA 0.999 55.747 54.840 -0.153 0.000 0.825 72 L CB -0.806 41.221 42.059 -0.052 0.000 0.937 72 L HN -0.014 nan 8.230 nan 0.000 0.450 73 S N -1.312 114.197 115.700 -0.319 0.000 2.522 73 S HA -0.049 4.420 4.470 -0.002 0.000 0.227 73 S C 1.554 175.837 174.600 -0.529 0.000 0.986 73 S CA 0.456 58.432 58.200 -0.374 0.000 0.929 73 S CB -0.094 62.971 63.200 -0.226 0.000 0.769 73 S HN 0.378 nan 8.310 nan 0.000 0.529 74 Y N 1.187 121.338 120.300 -0.249 0.000 2.365 74 Y HA 0.216 4.765 4.550 -0.002 0.000 0.293 74 Y C -1.821 173.961 175.900 -0.197 0.000 1.119 74 Y CA -1.470 56.512 58.100 -0.196 0.000 1.203 74 Y CB -1.862 36.544 38.460 -0.091 0.000 1.026 74 Y HN 0.127 nan 8.280 nan 0.000 0.549 75 P HA -0.010 nan 4.420 nan 0.000 0.265 75 P C 0.011 177.233 177.300 -0.130 0.000 1.187 75 P CA 0.986 64.049 63.100 -0.062 0.000 0.766 75 P CB 0.306 31.970 31.700 -0.060 0.000 0.820 76 D N -1.154 119.205 120.400 -0.069 0.000 3.059 76 D HA -0.131 4.508 4.640 -0.002 0.000 0.220 76 D C -0.427 175.823 176.300 -0.083 0.000 1.169 76 D CA 1.063 55.023 54.000 -0.066 0.000 0.902 76 D CB -2.081 38.681 40.800 -0.064 0.000 1.116 76 D HN 0.347 nan 8.370 nan 0.000 0.417 77 T N 0.911 115.415 114.554 -0.084 0.000 2.916 77 T HA 0.098 4.447 4.350 -0.002 0.000 0.303 77 T C 1.155 175.829 174.700 -0.043 0.000 1.025 77 T CA 0.014 62.070 62.100 -0.073 0.000 1.142 77 T CB 1.200 70.053 68.868 -0.025 0.000 0.947 77 T HN -0.009 nan 8.240 nan 0.000 0.544 78 D N 1.036 121.413 120.400 -0.039 0.000 2.423 78 D HA 0.224 4.863 4.640 -0.002 0.000 0.208 78 D C 0.213 176.472 176.300 -0.068 0.000 1.068 78 D CA 0.358 54.332 54.000 -0.044 0.000 0.860 78 D CB 0.904 41.686 40.800 -0.030 0.000 0.992 78 D HN 0.293 nan 8.370 nan 0.000 0.504 79 V N 1.051 120.930 119.914 -0.058 0.000 3.023 79 V HA 0.289 4.407 4.120 -0.002 0.000 0.294 79 V C -2.022 174.045 176.094 -0.046 0.000 1.324 79 V CA -0.782 61.466 62.300 -0.087 0.000 0.979 79 V CB 2.725 34.468 31.823 -0.133 0.000 1.093 79 V HN -0.181 nan 8.190 nan 0.000 0.434 80 I N 6.239 126.780 120.570 -0.049 0.000 2.406 80 I HA 0.441 4.609 4.170 -0.002 0.000 0.290 80 I C -0.406 175.678 176.117 -0.056 0.000 0.999 80 I CA -0.513 60.777 61.300 -0.016 0.000 1.124 80 I CB 1.795 39.803 38.000 0.014 0.000 1.289 80 I HN 0.491 nan 8.210 nan 0.000 0.441 81 L N 6.720 127.895 121.223 -0.078 0.000 2.255 81 L HA 0.442 4.781 4.340 -0.002 0.000 0.289 81 L C 0.022 176.832 176.870 -0.100 0.000 1.046 81 L CA -0.096 54.664 54.840 -0.133 0.000 0.816 81 L CB 1.049 42.971 42.059 -0.229 0.000 1.197 81 L HN 0.509 nan 8.230 nan 0.000 0.427 82 M N 4.155 123.716 119.600 -0.065 0.000 2.047 82 M HA 0.358 4.837 4.480 -0.002 0.000 0.342 82 M C -1.066 175.213 176.300 -0.035 0.000 1.058 82 M CA -0.254 55.016 55.300 -0.049 0.000 0.991 82 M CB 0.774 33.401 32.600 0.046 0.000 1.474 82 M HN 0.613 nan 8.290 nan 0.000 0.419 83 C N 5.375 124.606 119.300 -0.115 0.000 2.366 83 C HA 0.800 5.258 4.460 -0.002 0.000 0.345 83 C C -0.297 174.710 174.990 0.029 0.000 1.209 83 C CA -0.616 58.333 59.018 -0.115 0.000 2.050 83 C CB 0.427 28.063 27.740 -0.172 0.000 2.359 83 C HN 0.863 nan 8.230 nan 0.000 0.527 84 F N 0.073 120.011 119.950 -0.020 0.000 2.650 84 F HA 0.809 5.335 4.527 -0.002 0.000 0.320 84 F C -0.425 175.387 175.800 0.019 0.000 1.091 84 F CA -0.799 57.212 58.000 0.018 0.000 0.962 84 F CB 1.154 40.191 39.000 0.062 0.000 1.363 84 F HN 0.434 nan 8.300 nan 0.000 0.482 85 S N 0.318 116.125 115.700 0.179 0.000 2.503 85 S HA 0.489 4.958 4.470 -0.002 0.000 0.301 85 S C 0.618 175.338 174.600 0.200 0.000 1.087 85 S CA -0.201 58.033 58.200 0.056 0.000 1.042 85 S CB 1.596 64.834 63.200 0.063 0.000 1.043 85 S HN 1.376 nan 8.310 nan 0.000 0.489 86 V N 1.367 121.345 119.914 0.107 0.000 2.913 86 V HA 0.022 4.141 4.120 -0.002 0.000 0.260 86 V C 1.516 177.686 176.094 0.127 0.000 1.098 86 V CA 1.832 64.232 62.300 0.166 0.000 1.121 86 V CB -0.855 31.026 31.823 0.098 0.000 0.714 86 V HN 0.908 nan 8.190 nan 0.000 0.487 87 D N 0.433 120.889 120.400 0.094 0.000 2.336 87 D HA 0.065 4.704 4.640 -0.002 0.000 0.229 87 D C 0.856 177.205 176.300 0.083 0.000 1.061 87 D CA 0.814 54.858 54.000 0.074 0.000 0.875 87 D CB 0.274 41.106 40.800 0.054 0.000 0.904 87 D HN 0.527 nan 8.370 nan 0.000 0.525 88 S N 0.202 115.970 115.700 0.114 0.000 2.423 88 S HA 0.359 4.828 4.470 -0.002 0.000 0.213 88 S C -2.343 172.327 174.600 0.116 0.000 1.131 88 S CA -1.016 57.249 58.200 0.108 0.000 1.155 88 S CB 1.537 64.807 63.200 0.116 0.000 1.202 88 S HN -0.267 nan 8.310 nan 0.000 0.441 89 P HA -0.071 nan 4.420 nan 0.000 0.218 89 P C 0.907 178.217 177.300 0.017 0.000 1.148 89 P CA 1.000 64.115 63.100 0.027 0.000 0.822 89 P CB 0.171 31.879 31.700 0.014 0.000 0.784 90 D N -0.742 119.683 120.400 0.042 0.000 2.123 90 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 90 D C 2.036 178.383 176.300 0.078 0.000 0.992 90 D CA 1.750 55.778 54.000 0.047 0.000 0.833 90 D CB -0.260 40.571 40.800 0.052 0.000 0.954 90 D HN 0.104 nan 8.370 nan 0.000 0.455 91 S N -0.351 115.421 115.700 0.120 0.000 2.399 91 S HA -0.191 4.278 4.470 -0.002 0.000 0.231 91 S C 1.960 176.662 174.600 0.169 0.000 1.022 91 S CA 0.732 59.047 58.200 0.193 0.000 0.983 91 S CB -0.484 62.855 63.200 0.231 0.000 0.803 91 S HN 0.298 nan 8.310 nan 0.000 0.480 92 L N 1.898 123.124 121.223 0.006 0.000 2.072 92 L HA 0.136 4.475 4.340 -0.002 0.000 0.205 92 L C 2.522 179.318 176.870 -0.123 0.000 1.079 92 L CA 2.111 56.785 54.840 -0.277 0.000 0.752 92 L CB -0.920 40.785 42.059 -0.589 0.000 0.906 92 L HN 0.302 nan 8.230 nan 0.000 0.436 93 E N -0.151 120.015 120.200 -0.056 0.000 2.153 93 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 93 E C 1.834 178.440 176.600 0.012 0.000 0.988 93 E CA 1.162 57.544 56.400 -0.031 0.000 0.811 93 E CB -0.335 29.352 29.700 -0.022 0.000 0.746 93 E HN 0.476 nan 8.360 nan 0.000 0.466 94 N N 0.266 119.006 118.700 0.068 0.000 2.520 94 N HA -0.083 4.655 4.740 -0.002 0.000 0.185 94 N C 1.336 176.954 175.510 0.179 0.000 1.068 94 N CA 0.421 53.528 53.050 0.094 0.000 0.911 94 N CB -0.050 38.538 38.487 0.168 0.000 0.961 94 N HN 0.238 nan 8.380 nan 0.000 0.446 95 I N 2.017 122.718 120.570 0.219 0.000 2.058 95 I HA -0.191 3.978 4.170 -0.002 0.000 0.235 95 I C -0.583 175.624 176.117 0.150 0.000 1.053 95 I CA 1.603 63.057 61.300 0.257 0.000 1.313 95 I CB -2.285 35.808 38.000 0.155 0.000 1.039 95 I HN 0.070 nan 8.210 nan 0.000 0.396 96 P HA -0.143 nan 4.420 nan 0.000 0.223 96 P C 1.099 178.400 177.300 0.001 0.000 1.151 96 P CA 1.411 64.528 63.100 0.028 0.000 0.787 96 P CB -0.141 31.558 31.700 -0.001 0.000 0.788 97 E N -0.426 119.763 120.200 -0.019 0.000 2.415 97 E HA 0.035 4.384 4.350 -0.002 0.000 0.197 97 E C 1.934 178.466 176.600 -0.113 0.000 1.007 97 E CA 0.054 56.420 56.400 -0.056 0.000 0.890 97 E CB 0.084 29.752 29.700 -0.053 0.000 0.891 97 E HN 0.150 nan 8.360 nan 0.000 0.496 98 K N -0.130 120.167 120.400 -0.171 0.000 2.509 98 K HA 0.108 4.427 4.320 -0.002 0.000 0.205 98 K C 1.272 177.680 176.600 -0.318 0.000 1.336 98 K CA -0.011 56.055 56.287 -0.368 0.000 0.912 98 K CB -0.226 31.857 32.500 -0.694 0.000 1.568 98 K HN 0.088 nan 8.250 nan 0.000 0.475 99 W N 1.288 122.628 121.300 0.066 0.000 2.409 99 W HA -0.075 4.584 4.660 -0.002 0.000 0.299 99 W C 1.945 178.502 176.519 0.063 0.000 1.203 99 W CA 0.345 57.741 57.345 0.086 0.000 1.298 99 W CB -0.208 29.310 29.460 0.098 0.000 1.127 99 W HN -0.101 nan 8.180 nan 0.000 0.528 100 V N 1.106 121.160 119.914 0.233 0.000 2.261 100 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 100 V C -0.446 175.693 176.094 0.075 0.000 1.047 100 V CA 1.902 64.283 62.300 0.136 0.000 1.015 100 V CB -2.105 29.775 31.823 0.095 0.000 0.642 100 V HN -0.043 nan 8.190 nan 0.000 0.446 101 P HA -0.232 nan 4.420 nan 0.000 0.216 101 P C 1.695 179.004 177.300 0.015 0.000 1.157 101 P CA 1.914 65.014 63.100 -0.000 0.000 0.880 101 P CB 0.056 31.733 31.700 -0.038 0.000 0.791 102 E N -0.614 119.624 120.200 0.063 0.000 2.031 102 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 102 E C 1.850 178.529 176.600 0.132 0.000 0.994 102 E CA 1.228 57.727 56.400 0.166 0.000 0.800 102 E CB -0.485 29.384 29.700 0.280 0.000 0.752 102 E HN -0.086 nan 8.360 nan 0.000 0.447 103 V N 1.365 121.319 119.914 0.067 0.000 2.427 103 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 103 V C 2.260 178.305 176.094 -0.082 0.000 1.051 103 V CA 1.504 63.745 62.300 -0.098 0.000 1.048 103 V CB -0.363 31.454 31.823 -0.011 0.000 0.666 103 V HN 0.205 nan 8.190 nan 0.000 0.456 104 K N -0.627 119.758 120.400 -0.025 0.000 2.147 104 K HA -0.168 4.151 4.320 -0.002 0.000 0.205 104 K C 2.052 178.607 176.600 -0.075 0.000 1.049 104 K CA 1.346 57.611 56.287 -0.036 0.000 0.936 104 K CB -0.572 31.921 32.500 -0.011 0.000 0.722 104 K HN 0.642 nan 8.250 nan 0.000 0.446 105 H N -0.672 118.272 119.070 -0.208 0.000 2.317 105 H HA -0.020 4.535 4.556 -0.002 0.000 0.304 105 H C 1.521 176.608 175.328 -0.402 0.000 1.067 105 H CA 1.345 57.178 56.048 -0.358 0.000 1.352 105 H CB 0.126 29.552 29.762 -0.560 0.000 1.398 105 H HN 0.043 nan 8.280 nan 0.000 0.510 106 F N 0.184 120.007 119.950 -0.210 0.000 2.416 106 F HA 0.084 4.610 4.527 -0.002 0.000 0.296 106 F C 1.558 177.220 175.800 -0.230 0.000 1.099 106 F CA 0.303 58.159 58.000 -0.239 0.000 1.427 106 F CB 0.209 39.116 39.000 -0.155 0.000 1.079 106 F HN 0.103 nan 8.300 nan 0.000 0.536 107 C N 2.370 121.610 119.300 -0.099 0.000 3.276 107 C HA 0.358 4.817 4.460 -0.002 0.000 0.226 107 C C -2.229 172.717 174.990 -0.074 0.000 1.502 107 C CA -1.702 57.267 59.018 -0.082 0.000 1.488 107 C CB -1.008 26.669 27.740 -0.105 0.000 2.014 107 C HN -0.018 nan 8.230 nan 0.000 0.492 108 P HA 0.156 nan 4.420 nan 0.000 0.275 108 P C 0.311 177.590 177.300 -0.036 0.000 1.227 108 P CA 0.783 63.847 63.100 -0.061 0.000 0.781 108 P CB 0.497 32.152 31.700 -0.076 0.000 0.906 109 N N 0.356 119.043 118.700 -0.022 0.000 2.714 109 N HA -0.136 4.603 4.740 -0.002 0.000 0.250 109 N C -1.099 174.401 175.510 -0.018 0.000 1.117 109 N CA 0.655 53.699 53.050 -0.010 0.000 0.719 109 N CB -1.407 37.080 38.487 0.000 0.000 1.081 109 N HN 0.146 nan 8.380 nan 0.000 0.557 110 V N 1.516 121.415 119.914 -0.026 0.000 2.427 110 V HA 0.476 4.595 4.120 -0.002 0.000 0.286 110 V C -1.667 174.406 176.094 -0.035 0.000 1.034 110 V CA -1.275 61.003 62.300 -0.038 0.000 0.893 110 V CB 1.559 33.358 31.823 -0.040 0.000 0.982 110 V HN 0.103 nan 8.190 nan 0.000 0.452 111 P HA 0.259 nan 4.420 nan 0.000 0.268 111 P C -0.786 176.482 177.300 -0.052 0.000 1.204 111 P CA 0.129 63.192 63.100 -0.062 0.000 0.768 111 P CB 0.835 32.392 31.700 -0.240 0.000 0.842 112 I N 3.950 124.537 120.570 0.029 0.000 2.355 112 I HA 0.324 4.492 4.170 -0.002 0.000 0.288 112 I C 0.421 176.586 176.117 0.080 0.000 0.999 112 I CA -0.812 60.511 61.300 0.038 0.000 1.163 112 I CB 1.140 39.176 38.000 0.060 0.000 1.316 112 I HN 0.146 nan 8.210 nan 0.000 0.454 113 I N 6.869 127.458 120.570 0.031 0.000 2.331 113 I HA 0.231 4.400 4.170 -0.002 0.000 0.292 113 I C -0.417 175.725 176.117 0.041 0.000 0.998 113 I CA -0.679 60.652 61.300 0.051 0.000 1.267 113 I CB 1.480 39.469 38.000 -0.018 0.000 1.386 113 I HN 0.358 nan 8.210 nan 0.000 0.476 114 L N 8.698 129.992 121.223 0.118 0.000 2.265 114 L HA 0.446 4.784 4.340 -0.002 0.000 0.288 114 L C -0.567 176.349 176.870 0.076 0.000 1.058 114 L CA -0.046 54.910 54.840 0.193 0.000 0.809 114 L CB 1.100 43.381 42.059 0.371 0.000 1.179 114 L HN 0.311 nan 8.230 nan 0.000 0.429 115 V N 5.436 125.314 119.914 -0.059 0.000 2.407 115 V HA 0.641 4.760 4.120 -0.002 0.000 0.291 115 V C 0.262 176.024 176.094 -0.553 0.000 1.018 115 V CA -0.705 61.420 62.300 -0.292 0.000 0.842 115 V CB 1.284 32.935 31.823 -0.286 0.000 0.996 115 V HN 0.916 nan 8.190 nan 0.000 0.426 116 A N 4.822 127.224 122.820 -0.697 0.000 2.310 116 A HA 0.577 4.895 4.320 -0.002 0.000 0.300 116 A C 0.170 177.434 177.584 -0.533 0.000 1.269 116 A CA -0.320 51.131 52.037 -0.976 0.000 0.909 116 A CB -0.178 18.519 19.000 -0.505 0.000 1.144 116 A HN 0.761 nan 8.150 nan 0.000 0.540 117 N N 1.304 119.721 118.700 -0.472 0.000 2.476 117 N HA 0.322 5.061 4.740 -0.002 0.000 0.275 117 N C -0.209 175.209 175.510 -0.154 0.000 1.190 117 N CA -0.270 52.633 53.050 -0.245 0.000 0.977 117 N CB 0.687 39.066 38.487 -0.181 0.000 1.200 117 N HN 0.591 nan 8.380 nan 0.000 0.515 118 K N -0.536 119.805 120.400 -0.098 0.000 3.071 118 K HA -0.247 4.071 4.320 -0.002 0.000 0.265 118 K C 0.742 177.304 176.600 -0.064 0.000 1.060 118 K CA 0.501 56.748 56.287 -0.067 0.000 0.767 118 K CB -0.942 31.542 32.500 -0.027 0.000 1.241 118 K HN 0.598 nan 8.250 nan 0.000 0.486 119 K N 1.984 122.336 120.400 -0.081 0.000 2.113 119 K HA -0.228 4.091 4.320 -0.002 0.000 0.208 119 K C 1.628 178.202 176.600 -0.044 0.000 1.047 119 K CA 2.294 58.545 56.287 -0.060 0.000 0.928 119 K CB -0.014 32.442 32.500 -0.073 0.000 0.716 119 K HN 0.462 nan 8.250 nan 0.000 0.446 120 D N 0.760 121.122 120.400 -0.063 0.000 2.263 120 D HA -0.211 4.428 4.640 -0.002 0.000 0.208 120 D C 1.772 178.049 176.300 -0.039 0.000 0.971 120 D CA 0.864 54.828 54.000 -0.059 0.000 0.867 120 D CB -0.320 40.424 40.800 -0.094 0.000 0.929 120 D HN 0.362 nan 8.370 nan 0.000 0.492 121 L N -0.126 121.080 121.223 -0.029 0.000 2.551 121 L HA 0.065 4.404 4.340 -0.002 0.000 0.228 121 L C 2.623 179.497 176.870 0.005 0.000 1.153 121 L CA 0.084 54.919 54.840 -0.009 0.000 0.851 121 L CB -0.209 41.851 42.059 0.002 0.000 0.959 121 L HN -0.099 nan 8.230 nan 0.000 0.451 122 R N -0.476 120.027 120.500 0.006 0.000 2.193 122 R HA -0.051 4.288 4.340 -0.002 0.000 0.229 122 R C 1.166 177.471 176.300 0.009 0.000 1.110 122 R CA 0.935 57.044 56.100 0.015 0.000 0.988 122 R CB -0.027 30.284 30.300 0.019 0.000 0.871 122 R HN 0.189 nan 8.270 nan 0.000 0.458 123 S N 0.165 115.865 115.700 0.000 0.000 2.651 123 S HA 0.049 4.518 4.470 -0.002 0.000 0.246 123 S C -0.718 173.881 174.600 -0.003 0.000 1.039 123 S CA -0.495 57.704 58.200 -0.001 0.000 1.013 123 S CB 0.486 63.683 63.200 -0.005 0.000 0.861 123 S HN 0.166 nan 8.310 nan 0.000 0.485 124 D N 1.913 122.313 120.400 -0.000 0.000 2.313 124 D HA 0.487 5.126 4.640 -0.002 0.000 0.239 124 D C 1.227 177.531 176.300 0.006 0.000 1.142 124 D CA 0.103 54.104 54.000 0.001 0.000 0.847 124 D CB 0.958 41.759 40.800 0.001 0.000 1.082 124 D HN 0.203 nan 8.370 nan 0.000 0.480 125 E N 2.357 122.560 120.200 0.005 0.000 2.058 125 E HA -0.275 4.074 4.350 -0.002 0.000 0.194 125 E C 2.075 178.681 176.600 0.010 0.000 0.997 125 E CA 2.515 58.919 56.400 0.007 0.000 0.801 125 E CB -1.619 28.085 29.700 0.006 0.000 0.746 125 E HN 0.825 nan 8.360 nan 0.000 0.450 126 H N -0.418 118.658 119.070 0.010 0.000 2.353 126 H HA 0.104 4.658 4.556 -0.002 0.000 0.300 126 H C 2.730 178.067 175.328 0.016 0.000 1.090 126 H CA 2.028 58.084 56.048 0.013 0.000 1.327 126 H CB -0.775 28.995 29.762 0.014 0.000 1.383 126 H HN 0.331 nan 8.280 nan 0.000 0.508 127 V N 0.532 120.457 119.914 0.017 0.000 2.295 127 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 127 V C 2.657 178.764 176.094 0.021 0.000 1.049 127 V CA 2.263 64.576 62.300 0.021 0.000 1.024 127 V CB -0.707 31.130 31.823 0.023 0.000 0.648 127 V HN 0.671 nan 8.190 nan 0.000 0.447 128 R N -0.283 120.227 120.500 0.018 0.000 2.105 128 R HA -0.167 4.172 4.340 -0.002 0.000 0.239 128 R C 2.310 178.619 176.300 0.016 0.000 1.135 128 R CA 2.082 58.192 56.100 0.017 0.000 0.967 128 R CB -0.384 29.924 30.300 0.014 0.000 0.861 128 R HN 0.599 nan 8.270 nan 0.000 0.442 129 T N 0.083 114.645 114.554 0.014 0.000 2.821 129 T HA -0.110 4.239 4.350 -0.002 0.000 0.267 129 T C 2.096 176.805 174.700 0.014 0.000 1.046 129 T CA 1.626 63.734 62.100 0.013 0.000 1.139 129 T CB -0.331 68.544 68.868 0.012 0.000 0.871 129 T HN 0.592 nan 8.240 nan 0.000 0.454 130 E N 1.455 121.665 120.200 0.017 0.000 2.077 130 E HA 0.011 4.360 4.350 -0.002 0.000 0.193 130 E C 2.095 178.706 176.600 0.019 0.000 0.989 130 E CA 1.024 57.435 56.400 0.018 0.000 0.800 130 E CB -1.045 28.668 29.700 0.021 0.000 0.746 130 E HN 0.556 nan 8.360 nan 0.000 0.452 131 L N -0.352 120.883 121.223 0.021 0.000 2.217 131 L HA 0.085 4.424 4.340 -0.002 0.000 0.211 131 L C 3.003 179.883 176.870 0.017 0.000 1.107 131 L CA 0.764 55.617 54.840 0.021 0.000 0.783 131 L CB -0.136 41.938 42.059 0.026 0.000 0.919 131 L HN 0.439 nan 8.230 nan 0.000 0.442 132 A N -0.072 122.757 122.820 0.015 0.000 2.067 132 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 132 A C 2.321 179.911 177.584 0.011 0.000 1.158 132 A CA 0.912 52.956 52.037 0.012 0.000 0.661 132 A CB -0.343 18.664 19.000 0.011 0.000 0.801 132 A HN 0.308 nan 8.150 nan 0.000 0.452 133 R N -1.658 118.849 120.500 0.011 0.000 2.092 133 R HA -0.102 4.236 4.340 -0.002 0.000 0.231 133 R C 2.010 178.316 176.300 0.009 0.000 1.119 133 R CA 1.727 57.833 56.100 0.010 0.000 0.970 133 R CB -0.504 29.802 30.300 0.011 0.000 0.864 133 R HN 0.600 nan 8.270 nan 0.000 0.440 134 M N 0.859 120.466 119.600 0.011 0.000 2.493 134 M HA 0.249 4.728 4.480 -0.002 0.000 0.244 134 M C 1.077 177.382 176.300 0.008 0.000 1.182 134 M CA 1.178 56.484 55.300 0.010 0.000 0.981 134 M CB -0.850 31.757 32.600 0.012 0.000 1.551 134 M HN 0.299 nan 8.290 nan 0.000 0.476 135 K N 0.017 120.422 120.400 0.008 0.000 3.069 135 K HA -0.194 4.124 4.320 -0.002 0.000 0.267 135 K C -0.135 176.469 176.600 0.007 0.000 1.082 135 K CA 1.825 58.115 56.287 0.006 0.000 0.782 135 K CB -3.134 29.368 32.500 0.004 0.000 1.230 135 K HN 0.962 nan 8.250 nan 0.000 0.488 136 Q N -0.972 118.834 119.800 0.010 0.000 2.385 136 Q HA 0.700 5.039 4.340 -0.002 0.000 0.262 136 Q C 0.012 176.021 176.000 0.016 0.000 1.050 136 Q CA -0.231 55.580 55.803 0.013 0.000 0.903 136 Q CB 1.830 30.578 28.738 0.016 0.000 1.325 136 Q HN 0.843 nan 8.270 nan 0.000 0.485 137 E N -1.623 118.589 120.200 0.020 0.000 2.412 137 E HA 0.425 4.774 4.350 -0.002 0.000 0.279 137 E C -3.036 173.585 176.600 0.035 0.000 0.984 137 E CA -2.112 54.303 56.400 0.024 0.000 0.788 137 E CB 0.492 30.204 29.700 0.020 0.000 1.277 137 E HN 0.448 nan 8.360 nan 0.000 0.455 138 P HA 0.111 nan 4.420 nan 0.000 0.264 138 P C -0.047 177.296 177.300 0.072 0.000 1.183 138 P CA -0.202 62.932 63.100 0.058 0.000 0.763 138 P CB 0.355 32.085 31.700 0.050 0.000 0.807 139 V N 4.824 124.802 119.914 0.107 0.000 2.557 139 V HA -0.058 4.061 4.120 -0.002 0.000 0.301 139 V C 1.391 177.566 176.094 0.136 0.000 1.026 139 V CA 0.361 62.735 62.300 0.124 0.000 1.137 139 V CB -0.563 31.387 31.823 0.213 0.000 0.917 139 V HN 0.589 nan 8.190 nan 0.000 0.484 140 R N 3.175 123.731 120.500 0.092 0.000 2.549 140 R HA 0.397 4.736 4.340 -0.002 0.000 0.267 140 R C 0.776 177.145 176.300 0.115 0.000 1.045 140 R CA -0.447 55.706 56.100 0.088 0.000 1.115 140 R CB 0.416 30.745 30.300 0.049 0.000 1.121 140 R HN 0.550 nan 8.270 nan 0.000 0.543 141 T N 0.735 115.363 114.554 0.124 0.000 2.720 141 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 141 T C 0.896 175.636 174.700 0.066 0.000 1.037 141 T CA 1.840 64.043 62.100 0.172 0.000 1.144 141 T CB -0.304 68.658 68.868 0.157 0.000 0.864 141 T HN 0.581 nan 8.240 nan 0.000 0.444 142 D N 1.151 121.563 120.400 0.021 0.000 2.182 142 D HA -0.090 4.549 4.640 -0.002 0.000 0.201 142 D C 1.877 178.127 176.300 -0.084 0.000 0.986 142 D CA 0.945 54.925 54.000 -0.032 0.000 0.847 142 D CB -0.355 40.435 40.800 -0.017 0.000 0.942 142 D HN 0.347 nan 8.370 nan 0.000 0.467 143 D N -0.227 120.134 120.400 -0.065 0.000 2.123 143 D HA -0.045 4.593 4.640 -0.002 0.000 0.200 143 D C 2.199 178.386 176.300 -0.189 0.000 0.976 143 D CA 1.239 55.177 54.000 -0.104 0.000 0.831 143 D CB -0.623 40.134 40.800 -0.072 0.000 0.974 143 D HN 0.259 nan 8.370 nan 0.000 0.469 144 G N 0.578 109.280 108.800 -0.164 0.000 2.402 144 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.216 144 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.216 144 G C 1.676 175.993 174.900 -0.971 0.000 1.162 144 G CA 0.604 45.518 45.100 -0.309 0.000 0.777 144 G HN 0.206 nan 8.290 nan 0.000 0.539 145 R N 0.506 120.429 120.500 -0.962 0.000 2.081 145 R HA -0.001 4.338 4.340 -0.002 0.000 0.235 145 R C 2.861 178.958 176.300 -0.339 0.000 1.131 145 R CA 1.543 57.230 56.100 -0.689 0.000 0.960 145 R CB -0.393 29.737 30.300 -0.282 0.000 0.856 145 R HN 0.280 nan 8.270 nan 0.000 0.436 146 A N 0.684 123.360 122.820 -0.241 0.000 1.908 146 A HA -0.222 4.096 4.320 -0.002 0.000 0.218 146 A C 2.089 179.587 177.584 -0.144 0.000 1.181 146 A CA 1.666 53.613 52.037 -0.150 0.000 0.627 146 A CB -0.528 18.402 19.000 -0.116 0.000 0.818 146 A HN 0.428 nan 8.150 nan 0.000 0.445 147 M N 0.258 119.748 119.600 -0.183 0.000 2.149 147 M HA -0.059 4.420 4.480 -0.002 0.000 0.261 147 M C 2.115 178.367 176.300 -0.079 0.000 1.064 147 M CA 1.630 56.850 55.300 -0.134 0.000 1.102 147 M CB -0.700 31.797 32.600 -0.172 0.000 1.369 147 M HN 0.391 nan 8.290 nan 0.000 0.408 148 A N -1.309 121.449 122.820 -0.103 0.000 1.930 148 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 148 A C 2.175 179.755 177.584 -0.007 0.000 1.175 148 A CA 1.757 53.789 52.037 -0.007 0.000 0.627 148 A CB -1.072 17.948 19.000 0.033 0.000 0.815 148 A HN 0.363 nan 8.150 nan 0.000 0.443 149 V N -0.009 119.880 119.914 -0.041 0.000 2.358 149 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 149 V C 2.625 178.707 176.094 -0.020 0.000 1.047 149 V CA 2.183 64.466 62.300 -0.028 0.000 1.035 149 V CB -0.772 31.027 31.823 -0.040 0.000 0.658 149 V HN 0.691 nan 8.190 nan 0.000 0.452 150 R N 0.757 121.240 120.500 -0.030 0.000 2.096 150 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 150 R C 2.121 178.417 176.300 -0.006 0.000 1.127 150 R CA 2.151 58.238 56.100 -0.022 0.000 0.968 150 R CB -0.281 29.999 30.300 -0.033 0.000 0.861 150 R HN 0.711 nan 8.270 nan 0.000 0.440 151 I N -1.666 118.908 120.570 0.006 0.000 3.793 151 I HA 0.130 4.299 4.170 -0.002 0.000 0.315 151 I C -0.339 175.797 176.117 0.033 0.000 1.275 151 I CA 0.088 61.403 61.300 0.025 0.000 1.214 151 I CB 0.051 38.078 38.000 0.046 0.000 1.018 151 I HN 0.193 nan 8.210 nan 0.000 0.439 152 Q N 1.190 121.005 119.800 0.025 0.000 2.463 152 Q HA -0.162 4.177 4.340 -0.002 0.000 0.299 152 Q C 0.372 176.404 176.000 0.053 0.000 1.353 152 Q CA 0.294 56.115 55.803 0.029 0.000 0.828 152 Q CB -1.495 27.257 28.738 0.024 0.000 1.157 152 Q HN 0.795 nan 8.270 nan 0.000 0.436 153 A N -0.273 122.587 122.820 0.067 0.000 2.445 153 A HA 0.138 4.457 4.320 -0.002 0.000 0.242 153 A C 0.415 178.072 177.584 0.122 0.000 1.075 153 A CA 0.378 52.479 52.037 0.108 0.000 0.777 153 A CB 0.167 19.246 19.000 0.131 0.000 1.013 153 A HN 0.518 nan 8.150 nan 0.000 0.493 154 Y N 0.610 120.921 120.300 0.019 0.000 2.207 154 Y HA -0.089 4.460 4.550 -0.002 0.000 0.287 154 Y C 0.535 176.444 175.900 0.016 0.000 1.156 154 Y CA 2.499 60.604 58.100 0.008 0.000 1.182 154 Y CB 0.275 38.731 38.460 -0.007 0.000 0.979 154 Y HN 0.748 nan 8.280 nan 0.000 0.521 155 D N -3.125 117.364 120.400 0.149 0.000 2.653 155 D HA 0.121 4.760 4.640 -0.002 0.000 0.258 155 D C -2.355 174.042 176.300 0.162 0.000 1.252 155 D CA -0.619 53.430 54.000 0.081 0.000 0.777 155 D CB 0.805 41.644 40.800 0.065 0.000 1.339 155 D HN -0.116 nan 8.370 nan 0.000 0.422 156 Y N 1.829 122.139 120.300 0.016 0.000 2.350 156 Y HA 0.673 5.221 4.550 -0.002 0.000 0.338 156 Y C -1.426 174.475 175.900 0.002 0.000 0.961 156 Y CA -0.448 57.668 58.100 0.026 0.000 1.100 156 Y CB 0.729 39.215 38.460 0.043 0.000 1.179 156 Y HN 0.311 nan 8.280 nan 0.000 0.454 157 L N 5.371 126.211 121.223 -0.639 0.000 2.371 157 L HA 0.605 4.944 4.340 -0.002 0.000 0.262 157 L C -1.016 175.444 176.870 -0.684 0.000 1.006 157 L CA -1.043 53.470 54.840 -0.545 0.000 0.818 157 L CB 2.685 44.571 42.059 -0.289 0.000 1.354 157 L HN 0.555 nan 8.230 nan 0.000 0.415 158 E N 1.100 121.026 120.200 -0.457 0.000 2.238 158 E HA 0.617 4.965 4.350 -0.002 0.000 0.267 158 E C -1.248 175.221 176.600 -0.218 0.000 0.887 158 E CA -0.675 55.521 56.400 -0.340 0.000 0.769 158 E CB 2.687 32.253 29.700 -0.224 0.000 1.187 158 E HN 0.712 nan 8.360 nan 0.000 0.416 159 C N -0.246 118.937 119.300 -0.195 0.000 3.323 159 C HA 0.841 5.300 4.460 -0.002 0.000 0.324 159 C C -0.612 174.310 174.990 -0.113 0.000 1.428 159 C CA -0.918 58.021 59.018 -0.132 0.000 1.368 159 C CB 1.408 29.078 27.740 -0.118 0.000 1.731 159 C HN 0.624 nan 8.230 nan 0.000 0.455 160 S N -0.057 115.590 115.700 -0.088 0.000 2.779 160 S HA 0.624 5.092 4.470 -0.002 0.000 0.293 160 S C 0.628 175.174 174.600 -0.089 0.000 1.150 160 S CA 0.324 58.464 58.200 -0.101 0.000 1.057 160 S CB 1.249 64.379 63.200 -0.117 0.000 1.021 160 S HN 2.005 nan 8.310 nan 0.000 0.485 161 A N 5.014 127.800 122.820 -0.056 0.000 1.933 161 A HA -0.052 4.267 4.320 -0.002 0.000 0.218 161 A C 1.976 179.482 177.584 -0.131 0.000 1.175 161 A CA 1.804 53.862 52.037 0.034 0.000 0.628 161 A CB -0.516 18.610 19.000 0.209 0.000 0.814 161 A HN 0.836 nan 8.150 nan 0.000 0.444 162 K N -0.467 119.593 120.400 -0.567 0.000 2.097 162 K HA -0.123 4.196 4.320 -0.002 0.000 0.205 162 K C 1.796 178.114 176.600 -0.469 0.000 1.050 162 K CA 1.849 57.465 56.287 -1.118 0.000 0.938 162 K CB -0.162 31.681 32.500 -1.094 0.000 0.718 162 K HN 0.606 nan 8.250 nan 0.000 0.442 163 T N -2.766 111.629 114.554 -0.265 0.000 3.040 163 T HA 0.238 4.586 4.350 -0.002 0.000 0.250 163 T C 0.470 175.122 174.700 -0.079 0.000 1.058 163 T CA 0.025 62.039 62.100 -0.144 0.000 0.988 163 T CB 0.103 68.903 68.868 -0.114 0.000 0.993 163 T HN 0.282 nan 8.240 nan 0.000 0.519 164 K N 0.109 120.471 120.400 -0.063 0.000 3.587 164 K HA -0.190 4.129 4.320 -0.002 0.000 0.294 164 K C 0.176 176.773 176.600 -0.005 0.000 1.279 164 K CA 1.221 57.504 56.287 -0.008 0.000 1.004 164 K CB -1.504 31.000 32.500 0.007 0.000 1.276 164 K HN 0.717 nan 8.250 nan 0.000 0.459 165 E N 0.727 120.909 120.200 -0.030 0.000 2.415 165 E HA 0.107 4.455 4.350 -0.002 0.000 0.260 165 E C 1.193 177.776 176.600 -0.028 0.000 1.016 165 E CA 1.101 57.484 56.400 -0.028 0.000 0.924 165 E CB 0.155 29.831 29.700 -0.041 0.000 0.961 165 E HN 0.397 nan 8.360 nan 0.000 0.459 166 G N 2.871 111.662 108.800 -0.015 0.000 2.179 166 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.260 166 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.260 166 G C 0.860 175.758 174.900 -0.003 0.000 0.977 166 G CA 0.304 45.388 45.100 -0.027 0.000 0.641 166 G HN 0.493 nan 8.290 nan 0.000 0.533 167 V N 1.312 121.255 119.914 0.049 0.000 2.307 167 V HA -0.144 3.975 4.120 -0.002 0.000 0.245 167 V C 2.799 179.042 176.094 0.247 0.000 1.045 167 V CA 2.797 65.185 62.300 0.146 0.000 1.024 167 V CB -0.539 31.400 31.823 0.193 0.000 0.651 167 V HN 0.600 nan 8.190 nan 0.000 0.449 168 R N 0.425 121.047 120.500 0.203 0.000 2.096 168 R HA -0.255 4.083 4.340 -0.002 0.000 0.240 168 R C 2.199 178.604 176.300 0.175 0.000 1.139 168 R CA 2.315 58.554 56.100 0.231 0.000 0.952 168 R CB -0.194 30.194 30.300 0.145 0.000 0.854 168 R HN 0.514 nan 8.270 nan 0.000 0.436 169 E N -0.113 120.137 120.200 0.083 0.000 2.152 169 E HA -0.085 4.263 4.350 -0.002 0.000 0.192 169 E C 1.938 178.524 176.600 -0.024 0.000 0.983 169 E CA 0.969 57.388 56.400 0.032 0.000 0.818 169 E CB -0.025 29.677 29.700 0.002 0.000 0.758 169 E HN 0.119 nan 8.360 nan 0.000 0.467 170 V N 0.252 120.116 119.914 -0.083 0.000 2.252 170 V HA -0.267 3.851 4.120 -0.002 0.000 0.249 170 V C 1.711 177.578 176.094 -0.378 0.000 1.056 170 V CA 1.822 63.959 62.300 -0.271 0.000 1.022 170 V CB -0.433 31.144 31.823 -0.410 0.000 0.641 170 V HN 0.245 nan 8.190 nan 0.000 0.445 171 F N -0.178 119.659 119.950 -0.188 0.000 2.416 171 F HA 0.005 4.531 4.527 -0.002 0.000 0.296 171 F C 2.380 178.099 175.800 -0.135 0.000 1.099 171 F CA 1.346 59.159 58.000 -0.312 0.000 1.427 171 F CB -0.209 38.306 39.000 -0.808 0.000 1.079 171 F HN 0.182 nan 8.300 nan 0.000 0.536 172 E N 0.035 120.303 120.200 0.114 0.000 2.046 172 E HA -0.157 4.192 4.350 -0.002 0.000 0.190 172 E C 1.952 178.583 176.600 0.052 0.000 0.982 172 E CA 1.765 58.225 56.400 0.101 0.000 0.800 172 E CB -0.039 29.722 29.700 0.103 0.000 0.756 172 E HN 0.239 nan 8.360 nan 0.000 0.449 173 T N 0.844 115.411 114.554 0.023 0.000 2.684 173 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 173 T C 1.908 176.604 174.700 -0.007 0.000 1.036 173 T CA 1.383 63.511 62.100 0.047 0.000 1.148 173 T CB -0.403 68.496 68.868 0.051 0.000 0.863 173 T HN 0.336 nan 8.240 nan 0.000 0.436 174 A N 1.421 124.183 122.820 -0.097 0.000 1.908 174 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 174 A C 2.574 180.097 177.584 -0.102 0.000 1.181 174 A CA 2.202 54.147 52.037 -0.154 0.000 0.627 174 A CB -1.306 17.562 19.000 -0.220 0.000 0.818 174 A HN 0.495 nan 8.150 nan 0.000 0.445 175 T N -0.360 114.180 114.554 -0.023 0.000 2.777 175 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 175 T C 2.084 176.779 174.700 -0.008 0.000 1.040 175 T CA 1.223 63.331 62.100 0.013 0.000 1.141 175 T CB -0.217 68.695 68.868 0.074 0.000 0.868 175 T HN 0.356 nan 8.240 nan 0.000 0.444 176 R N 1.451 121.953 120.500 0.003 0.000 2.105 176 R HA 0.083 4.422 4.340 -0.002 0.000 0.239 176 R C 2.678 178.947 176.300 -0.052 0.000 1.135 176 R CA 1.397 57.507 56.100 0.017 0.000 0.967 176 R CB -1.160 29.189 30.300 0.082 0.000 0.861 176 R HN 0.461 nan 8.270 nan 0.000 0.442 177 A N 1.107 123.796 122.820 -0.218 0.000 1.898 177 A HA -0.009 4.310 4.320 -0.002 0.000 0.216 177 A C 2.393 179.800 177.584 -0.294 0.000 1.181 177 A CA 1.635 53.342 52.037 -0.551 0.000 0.620 177 A CB -0.539 17.818 19.000 -1.072 0.000 0.819 177 A HN 0.327 nan 8.150 nan 0.000 0.442 178 A N -0.367 122.343 122.820 -0.184 0.000 1.933 178 A HA -0.027 4.292 4.320 -0.002 0.000 0.218 178 A C 2.033 179.578 177.584 -0.065 0.000 1.175 178 A CA 1.510 53.486 52.037 -0.101 0.000 0.628 178 A CB -0.505 18.467 19.000 -0.047 0.000 0.814 178 A HN 0.474 nan 8.150 nan 0.000 0.444 179 L N -0.812 120.382 121.223 -0.049 0.000 2.509 179 L HA 0.035 4.374 4.340 -0.002 0.000 0.222 179 L C 1.380 178.232 176.870 -0.030 0.000 1.123 179 L CA -0.130 54.697 54.840 -0.022 0.000 0.856 179 L CB -0.239 41.821 42.059 0.000 0.000 0.985 179 L HN 0.486 nan 8.230 nan 0.000 0.456 180 Q N 1.911 121.682 119.800 -0.048 0.000 2.315 180 Q HA -0.002 4.337 4.340 -0.002 0.000 0.289 180 Q C -0.173 175.776 176.000 -0.085 0.000 1.044 180 Q CA 0.289 56.064 55.803 -0.047 0.000 0.920 180 Q CB 0.649 29.365 28.738 -0.036 0.000 1.214 180 Q HN 0.161 nan 8.270 nan 0.000 0.392 181 K N 1.370 121.698 120.400 -0.120 0.000 2.485 181 K HA 0.030 4.349 4.320 -0.002 0.000 0.277 181 K C -0.224 176.188 176.600 -0.313 0.000 0.990 181 K CA 0.225 56.382 56.287 -0.217 0.000 0.994 181 K CB 0.670 32.994 32.500 -0.293 0.000 0.906 181 K HN 0.279 nan 8.250 nan 0.000 0.488 182 R N 3.479 123.810 120.500 -0.281 0.000 2.502 182 R HA 0.253 4.592 4.340 -0.002 0.000 0.298 182 R C -2.002 174.267 176.300 -0.051 0.000 1.018 182 R CA -0.731 55.258 56.100 -0.184 0.000 0.899 182 R CB 0.327 30.584 30.300 -0.072 0.000 1.181 182 R HN 0.521 nan 8.270 nan 0.000 0.444 183 Y N 2.447 122.751 120.300 0.006 0.000 2.334 183 Y HA 0.749 5.298 4.550 -0.002 0.000 0.336 183 Y C 1.192 177.092 175.900 -0.000 0.000 0.960 183 Y CA -0.224 57.878 58.100 0.003 0.000 1.164 183 Y CB 1.678 40.141 38.460 0.006 0.000 1.155 183 Y HN 1.260 nan 8.280 nan 0.000 0.478 184 G N 1.572 110.465 108.800 0.156 0.000 2.756 184 G HA2 0.071 4.030 3.960 -0.002 0.000 0.678 184 G HA3 0.071 4.030 3.960 -0.002 0.000 0.678 184 G C -0.705 174.224 174.900 0.047 0.000 1.349 184 G CA -0.486 44.660 45.100 0.076 0.000 0.847 184 G HN 0.671 nan 8.290 nan 0.000 0.548 185 S N 0.000 115.713 115.700 0.021 0.000 2.498 185 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 185 S CA 0.000 58.201 58.200 0.001 0.000 1.107 185 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 185 S HN 0.000 nan 8.310 nan 0.000 0.517