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 1o8w_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLDKYLPGIE KLRRGDGEVE VKSLAGKLVF FYFSASWCPP CRGFTPQLIE DATA SEQUENCE FYDKFHESKN FEVVFCTWDE EEDGFAGYFA KMPWLAVPFA QSEAVQKLSK DATA SEQUENCE HFNVESIPTL IGVDADSGDV VTTRARATLV KDPEGEQFPW KDA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.650 3.960 1.149 0.000 0.244 3 G C 0.000 174.954 174.900 0.089 0.000 0.946 3 G CA 0.000 45.139 45.100 0.065 0.000 0.502 4 L N 2.538 123.851 121.223 0.151 0.000 2.552 4 L HA 0.101 5.131 4.340 1.149 0.000 0.227 4 L C 2.313 179.264 176.870 0.134 0.000 1.146 4 L CA 1.150 56.145 54.840 0.259 0.000 0.858 4 L CB -0.315 41.907 42.059 0.272 0.000 0.969 4 L HN 0.388 nan 8.230 nan 0.000 0.451 5 D N 0.451 120.870 120.400 0.031 0.000 2.158 5 D HA -0.297 5.032 4.640 1.149 0.000 0.197 5 D C 1.886 178.120 176.300 -0.109 0.000 0.995 5 D CA 1.244 55.231 54.000 -0.022 0.000 0.846 5 D CB -0.321 40.461 40.800 -0.030 0.000 0.941 5 D HN 0.195 nan 8.370 nan 0.000 0.456 6 K N -0.340 119.904 120.400 -0.260 0.000 2.097 6 K HA -0.141 4.869 4.320 1.149 0.000 0.206 6 K C 1.918 178.234 176.600 -0.474 0.000 1.049 6 K CA 0.945 56.953 56.287 -0.465 0.000 0.933 6 K CB -0.123 31.915 32.500 -0.771 0.000 0.717 6 K HN 0.338 nan 8.250 nan 0.000 0.442 7 Y N -0.471 119.797 120.300 -0.053 0.000 2.436 7 Y HA 0.115 5.357 4.550 1.154 0.000 0.288 7 Y C 0.696 176.546 175.900 -0.084 0.000 1.112 7 Y CA -0.048 57.996 58.100 -0.093 0.000 1.220 7 Y CB 0.602 39.082 38.460 0.034 0.000 1.073 7 Y HN -0.148 nan 8.280 nan 0.000 0.552 8 L N 1.700 123.000 121.223 0.128 0.000 2.556 8 L HA 0.376 5.406 4.340 1.149 0.000 0.243 8 L C -2.782 174.109 176.870 0.036 0.000 1.331 8 L CA -1.914 52.975 54.840 0.081 0.000 0.927 8 L CB 0.740 42.884 42.059 0.143 0.000 1.219 8 L HN -0.245 nan 8.230 nan 0.000 0.490 9 P HA 0.023 nan 4.420 nan 0.000 0.258 9 P C 1.120 178.417 177.300 -0.004 0.000 1.187 9 P CA 0.900 63.987 63.100 -0.022 0.000 0.767 9 P CB 0.678 32.354 31.700 -0.041 0.000 0.770 10 G N 3.075 111.877 108.800 0.003 0.000 2.166 10 G HA2 -0.296 4.353 3.960 1.149 0.000 0.260 10 G HA3 -0.296 4.353 3.960 1.149 0.000 0.260 10 G C 0.167 175.079 174.900 0.019 0.000 0.986 10 G CA -0.305 44.800 45.100 0.008 0.000 0.683 10 G HN 0.489 nan 8.290 nan 0.000 0.527 11 I N 0.483 121.071 120.570 0.030 0.000 2.371 11 I HA 0.303 5.163 4.170 1.149 0.000 0.290 11 I C 1.285 177.435 176.117 0.055 0.000 1.028 11 I CA -0.139 61.186 61.300 0.041 0.000 1.345 11 I CB 1.259 39.288 38.000 0.049 0.000 1.407 11 I HN 0.163 nan 8.210 nan 0.000 0.501 12 E N 4.755 124.985 120.200 0.051 0.000 2.413 12 E HA 0.178 5.218 4.350 1.149 0.000 0.203 12 E C -0.053 176.586 176.600 0.066 0.000 0.957 12 E CA 0.311 56.744 56.400 0.055 0.000 0.950 12 E CB 0.698 30.424 29.700 0.044 0.000 0.957 12 E HN 0.443 nan 8.360 nan 0.000 0.497 13 K N 0.838 121.278 120.400 0.068 0.000 2.435 13 K HA 0.546 5.556 4.320 1.149 0.000 0.251 13 K C -0.794 175.859 176.600 0.088 0.000 0.954 13 K CA -0.547 55.787 56.287 0.078 0.000 0.820 13 K CB 2.538 35.081 32.500 0.072 0.000 1.292 13 K HN -0.091 nan 8.250 nan 0.000 0.436 14 L N 1.812 123.098 121.223 0.105 0.000 2.371 14 L HA 0.517 5.547 4.340 1.149 0.000 0.262 14 L C -0.128 176.823 176.870 0.135 0.000 1.006 14 L CA -1.317 53.592 54.840 0.115 0.000 0.818 14 L CB 1.843 43.983 42.059 0.135 0.000 1.354 14 L HN 0.347 nan 8.230 nan 0.000 0.415 15 R N 1.982 122.560 120.500 0.129 0.000 2.543 15 R HA 0.403 5.432 4.340 1.149 0.000 0.277 15 R C -0.444 176.049 176.300 0.322 0.000 1.074 15 R CA -0.336 55.884 56.100 0.200 0.000 1.076 15 R CB 0.603 31.021 30.300 0.196 0.000 0.993 15 R HN 0.554 nan 8.270 nan 0.000 0.459 16 R N 0.611 121.323 120.500 0.354 0.000 2.512 16 R HA 0.279 5.309 4.340 1.149 0.000 0.291 16 R C 0.313 176.744 176.300 0.217 0.000 1.097 16 R CA 0.449 56.749 56.100 0.334 0.000 0.940 16 R CB 1.210 31.638 30.300 0.213 0.000 1.198 16 R HN 0.847 nan 8.270 nan 0.000 0.429 17 G N 3.786 112.640 108.800 0.091 0.000 2.665 17 G HA2 -0.403 4.247 3.960 1.149 0.000 0.326 17 G HA3 -0.403 4.247 3.960 1.149 0.000 0.326 17 G C 0.227 175.176 174.900 0.081 0.000 1.231 17 G CA 0.804 45.879 45.100 -0.043 0.000 0.992 17 G HN 0.710 nan 8.290 nan 0.000 0.549 18 D N 1.788 122.231 120.400 0.071 0.000 2.367 18 D HA 0.323 5.652 4.640 1.149 0.000 0.207 18 D C 1.406 177.777 176.300 0.118 0.000 1.034 18 D CA 1.247 55.303 54.000 0.093 0.000 0.861 18 D CB 0.430 41.260 40.800 0.050 0.000 0.943 18 D HN 0.650 nan 8.370 nan 0.000 0.515 19 G N 0.369 109.242 108.800 0.122 0.000 3.234 19 G HA2 0.545 5.194 3.960 1.149 0.000 0.159 19 G HA3 0.545 5.194 3.960 1.149 0.000 0.159 19 G C -0.560 174.425 174.900 0.142 0.000 1.175 19 G CA -0.515 44.654 45.100 0.116 0.000 0.900 19 G HN 0.093 nan 8.290 nan 0.000 0.621 20 E N -1.978 118.293 120.200 0.119 0.000 2.459 20 E HA 0.631 5.671 4.350 1.149 0.000 0.275 20 E C -1.358 175.308 176.600 0.111 0.000 0.987 20 E CA -1.071 55.403 56.400 0.124 0.000 0.828 20 E CB 2.465 32.229 29.700 0.107 0.000 1.428 20 E HN 0.795 nan 8.360 nan 0.000 0.457 21 V N -2.672 117.309 119.914 0.112 0.000 3.012 21 V HA 0.460 5.270 4.120 1.149 0.000 0.307 21 V C -0.703 175.448 176.094 0.095 0.000 1.166 21 V CA -1.160 61.202 62.300 0.102 0.000 0.974 21 V CB 1.838 33.731 31.823 0.117 0.000 1.040 21 V HN 0.669 nan 8.190 nan 0.000 0.428 22 E N 1.452 121.701 120.200 0.082 0.000 2.373 22 E HA 0.224 5.264 4.350 1.149 0.000 0.267 22 E C 0.860 177.512 176.600 0.086 0.000 1.032 22 E CA -0.099 56.346 56.400 0.076 0.000 0.889 22 E CB 2.232 31.970 29.700 0.064 0.000 0.984 22 E HN 0.625 nan 8.360 nan 0.000 0.425 23 V N 3.680 123.646 119.914 0.088 0.000 2.594 23 V HA -0.252 4.557 4.120 1.149 0.000 0.253 23 V C 2.049 178.196 176.094 0.088 0.000 1.069 23 V CA 1.457 63.816 62.300 0.099 0.000 1.082 23 V CB -0.441 31.445 31.823 0.105 0.000 0.680 23 V HN 0.542 nan 8.190 nan 0.000 0.469 24 K N 1.136 121.581 120.400 0.074 0.000 2.218 24 K HA -0.174 4.835 4.320 1.149 0.000 0.205 24 K C 2.234 178.873 176.600 0.065 0.000 1.046 24 K CA 1.729 58.054 56.287 0.064 0.000 0.933 24 K CB -0.809 31.722 32.500 0.053 0.000 0.728 24 K HN 0.710 nan 8.250 nan 0.000 0.454 25 S N 0.803 116.545 115.700 0.071 0.000 2.547 25 S HA -0.003 5.157 4.470 1.149 0.000 0.235 25 S C 1.803 176.449 174.600 0.077 0.000 0.980 25 S CA 0.391 58.634 58.200 0.071 0.000 0.941 25 S CB -0.411 62.836 63.200 0.078 0.000 0.763 25 S HN 0.230 nan 8.310 nan 0.000 0.532 26 L N 1.186 122.459 121.223 0.083 0.000 2.591 26 L HA 0.315 5.344 4.340 1.149 0.000 0.228 26 L C 1.376 178.289 176.870 0.072 0.000 1.133 26 L CA -0.111 54.780 54.840 0.085 0.000 0.880 26 L CB -0.838 41.276 42.059 0.091 0.000 1.033 26 L HN 0.337 nan 8.230 nan 0.000 0.450 27 A N 0.524 123.383 122.820 0.064 0.000 2.584 27 A HA 0.292 5.301 4.320 1.149 0.000 0.239 27 A C 1.513 179.128 177.584 0.051 0.000 1.043 27 A CA 0.944 53.014 52.037 0.055 0.000 0.756 27 A CB -0.325 18.703 19.000 0.047 0.000 0.963 27 A HN 0.630 nan 8.150 nan 0.000 0.511 28 G N 1.858 110.687 108.800 0.049 0.000 2.225 28 G HA2 -0.237 4.413 3.960 1.149 0.000 0.254 28 G HA3 -0.237 4.413 3.960 1.149 0.000 0.254 28 G C 0.402 175.335 174.900 0.055 0.000 0.988 28 G CA 0.786 45.913 45.100 0.046 0.000 0.625 28 G HN 0.846 nan 8.290 nan 0.000 0.527 29 K N -0.199 120.240 120.400 0.065 0.000 2.087 29 K HA 0.625 5.634 4.320 1.149 0.000 0.255 29 K C -0.159 176.483 176.600 0.070 0.000 0.988 29 K CA -0.907 55.435 56.287 0.091 0.000 0.915 29 K CB 1.772 34.337 32.500 0.108 0.000 1.043 29 K HN 0.169 nan 8.250 nan 0.000 0.457 30 L N 1.883 123.170 121.223 0.108 0.000 2.331 30 L HA 0.214 5.243 4.340 1.149 0.000 0.278 30 L C -1.035 175.797 176.870 -0.064 0.000 1.106 30 L CA -0.108 54.714 54.840 -0.029 0.000 0.824 30 L CB 1.234 43.278 42.059 -0.025 0.000 1.142 30 L HN 0.222 nan 8.230 nan 0.000 0.443 31 V N 6.193 125.937 119.914 -0.283 0.000 2.409 31 V HA 0.392 5.201 4.120 1.149 0.000 0.291 31 V C -0.524 175.200 176.094 -0.617 0.000 1.020 31 V CA -0.332 61.778 62.300 -0.318 0.000 0.848 31 V CB 1.211 32.822 31.823 -0.354 0.000 0.990 31 V HN 0.534 nan 8.190 nan 0.000 0.430 32 F N 4.638 124.440 119.950 -0.248 0.000 2.385 32 F HA 0.545 5.750 4.527 1.131 0.000 0.360 32 F C 0.069 175.648 175.800 -0.367 0.000 1.122 32 F CA -0.389 57.456 58.000 -0.258 0.000 1.090 32 F CB 0.964 39.895 39.000 -0.114 0.000 1.150 32 F HN 0.337 nan 8.300 nan 0.000 0.472 33 F N 3.744 123.709 119.950 0.027 0.000 2.424 33 F HA 0.174 5.366 4.527 1.109 0.000 0.356 33 F C -0.271 175.402 175.800 -0.212 0.000 1.110 33 F CA -0.673 57.219 58.000 -0.181 0.000 1.161 33 F CB 0.456 39.294 39.000 -0.271 0.000 1.115 33 F HN 0.341 nan 8.300 nan 0.000 0.507 34 Y N 5.467 125.622 120.300 -0.240 0.000 2.417 34 Y HA 0.425 5.621 4.550 1.077 0.000 0.336 34 Y C -1.365 174.413 175.900 -0.204 0.000 0.961 34 Y CA -2.248 55.762 58.100 -0.149 0.000 1.215 34 Y CB 0.033 38.414 38.460 -0.133 0.000 1.120 34 Y HN 0.375 nan 8.280 nan 0.000 0.499 35 F N 4.323 124.146 119.950 -0.213 0.000 2.390 35 F HA 0.531 5.796 4.527 1.230 0.000 0.361 35 F C 0.582 175.953 175.800 -0.714 0.000 1.124 35 F CA -0.069 57.664 58.000 -0.444 0.000 1.149 35 F CB 1.181 39.882 39.000 -0.498 0.000 1.160 35 F HN 0.415 nan 8.300 nan 0.000 0.501 36 S N 2.149 117.616 115.700 -0.388 0.000 2.656 36 S HA 0.933 6.093 4.470 1.149 0.000 0.273 36 S C -1.571 173.047 174.600 0.030 0.000 1.168 36 S CA -0.401 57.619 58.200 -0.299 0.000 0.817 36 S CB 1.579 64.471 63.200 -0.514 0.000 1.146 36 S HN 0.882 nan 8.310 nan 0.000 0.475 37 A N 0.737 123.424 122.820 -0.223 0.000 2.589 37 A HA 0.631 5.640 4.320 1.149 0.000 0.296 37 A C 0.750 177.851 177.584 -0.804 0.000 1.062 37 A CA 0.125 51.907 52.037 -0.424 0.000 0.686 37 A CB 0.828 19.238 19.000 -0.983 0.000 1.282 37 A HN 1.498 nan 8.150 nan 0.000 0.404 38 S N 0.669 115.759 115.700 -1.018 0.000 2.402 38 S HA -0.185 4.975 4.470 1.149 0.000 0.233 38 S C 1.448 175.862 174.600 -0.309 0.000 1.030 38 S CA 1.825 59.500 58.200 -0.874 0.000 1.003 38 S CB -0.655 62.218 63.200 -0.546 0.000 0.813 38 S HN 1.217 nan 8.310 nan 0.000 0.477 39 W N 0.547 121.795 121.300 -0.088 0.000 2.905 39 W HA 0.386 5.746 4.660 1.168 0.000 0.251 39 W C 0.663 177.196 176.519 0.022 0.000 1.305 39 W CA -0.632 56.711 57.345 -0.005 0.000 1.465 39 W CB -1.090 28.395 29.460 0.042 0.000 1.122 39 W HN 0.305 nan 8.180 nan 0.000 0.659 40 C N 5.327 124.428 119.300 -0.333 0.000 2.464 40 C HA 0.204 5.354 4.460 1.149 0.000 0.370 40 C C -0.318 174.657 174.990 -0.025 0.000 1.267 40 C CA -1.583 57.294 59.018 -0.236 0.000 1.781 40 C CB 0.298 27.681 27.740 -0.595 0.000 2.431 40 C HN -0.011 nan 8.230 nan 0.000 0.556 41 P HA -0.072 nan 4.420 nan 0.000 0.214 41 P C -1.333 175.999 177.300 0.053 0.000 1.163 41 P CA 2.031 65.175 63.100 0.073 0.000 0.883 41 P CB -0.744 31.012 31.700 0.094 0.000 0.788 42 P HA -0.032 nan 4.420 nan 0.000 0.226 42 P C 0.923 178.271 177.300 0.081 0.000 1.153 42 P CA 0.920 64.049 63.100 0.048 0.000 0.777 42 P CB -0.618 31.092 31.700 0.016 0.000 0.794 43 C N -0.097 119.236 119.300 0.054 0.000 2.422 43 C HA -0.015 5.135 4.460 1.149 0.000 0.279 43 C C 2.842 177.954 174.990 0.203 0.000 1.305 43 C CA 0.507 59.612 59.018 0.146 0.000 1.757 43 C CB -1.512 26.250 27.740 0.037 0.000 1.962 43 C HN 0.283 nan 8.230 nan 0.000 0.499 44 R N 0.427 121.002 120.500 0.125 0.000 2.081 44 R HA -0.078 4.952 4.340 1.149 0.000 0.235 44 R C 2.435 178.801 176.300 0.110 0.000 1.131 44 R CA 1.705 57.873 56.100 0.114 0.000 0.960 44 R CB -0.612 29.734 30.300 0.076 0.000 0.856 44 R HN 0.620 nan 8.270 nan 0.000 0.436 45 G N -0.415 108.455 108.800 0.116 0.000 2.494 45 G HA2 -0.217 4.432 3.960 1.149 0.000 0.216 45 G HA3 -0.217 4.432 3.960 1.149 0.000 0.216 45 G C 1.107 176.084 174.900 0.128 0.000 1.140 45 G CA -0.101 45.059 45.100 0.099 0.000 0.801 45 G HN 0.232 nan 8.290 nan 0.000 0.536 46 F N 1.917 121.894 119.950 0.044 0.000 2.219 46 F HA 0.080 5.287 4.527 1.132 0.000 0.294 46 F C 2.714 178.538 175.800 0.040 0.000 1.086 46 F CA 1.612 59.631 58.000 0.032 0.000 1.330 46 F CB -0.408 38.623 39.000 0.052 0.000 1.047 46 F HN 0.060 nan 8.300 nan 0.000 0.495 47 T N 2.363 116.968 114.554 0.085 0.000 2.653 47 T HA -0.173 4.867 4.350 1.149 0.000 0.268 47 T C -0.557 174.059 174.700 -0.140 0.000 1.035 47 T CA 2.305 64.408 62.100 0.005 0.000 1.154 47 T CB -1.502 67.469 68.868 0.171 0.000 0.862 47 T HN 0.210 nan 8.240 nan 0.000 0.441 48 P HA -0.042 nan 4.420 nan 0.000 0.218 48 P C 1.554 178.769 177.300 -0.141 0.000 1.149 48 P CA 1.138 64.169 63.100 -0.115 0.000 0.817 48 P CB -0.120 31.536 31.700 -0.074 0.000 0.785 49 Q N -0.973 118.688 119.800 -0.233 0.000 2.079 49 Q HA -0.127 4.903 4.340 1.149 0.000 0.200 49 Q C 2.092 177.928 176.000 -0.273 0.000 0.974 49 Q CA 0.937 56.592 55.803 -0.247 0.000 0.840 49 Q CB -0.795 27.756 28.738 -0.313 0.000 0.898 49 Q HN 0.159 nan 8.270 nan 0.000 0.430 50 L N 0.787 121.687 121.223 -0.539 0.000 2.083 50 L HA -0.143 4.887 4.340 1.149 0.000 0.209 50 L C 1.936 178.881 176.870 0.126 0.000 1.083 50 L CA 1.524 56.152 54.840 -0.353 0.000 0.752 50 L CB -0.275 41.358 42.059 -0.711 0.000 0.899 50 L HN 0.195 nan 8.230 nan 0.000 0.433 51 I N -0.642 119.996 120.570 0.113 0.000 2.226 51 I HA -0.288 4.572 4.170 1.149 0.000 0.245 51 I C 2.515 178.720 176.117 0.147 0.000 1.100 51 I CA 1.533 62.917 61.300 0.140 0.000 1.374 51 I CB -0.328 37.597 38.000 -0.126 0.000 1.057 51 I HN 0.420 nan 8.210 nan 0.000 0.413 52 E N 0.907 121.147 120.200 0.066 0.000 2.038 52 E HA -0.292 4.747 4.350 1.149 0.000 0.195 52 E C 2.214 178.876 176.600 0.103 0.000 1.000 52 E CA 1.642 58.070 56.400 0.047 0.000 0.803 52 E CB -0.163 29.550 29.700 0.022 0.000 0.750 52 E HN 0.373 nan 8.360 nan 0.000 0.448 53 F N 0.182 120.180 119.950 0.081 0.000 2.126 53 F HA -0.249 4.963 4.527 1.142 0.000 0.299 53 F C 2.174 178.174 175.800 0.333 0.000 1.096 53 F CA 1.886 60.014 58.000 0.214 0.000 1.255 53 F CB -0.505 38.638 39.000 0.239 0.000 0.997 53 F HN 0.164 nan 8.300 nan 0.000 0.479 54 Y N 1.135 121.674 120.300 0.399 0.000 2.114 54 Y HA -0.268 5.001 4.550 1.198 0.000 0.284 54 Y C 2.296 178.280 175.900 0.141 0.000 1.143 54 Y CA 2.189 60.515 58.100 0.377 0.000 1.135 54 Y CB -0.697 38.032 38.460 0.449 0.000 0.980 54 Y HN 0.026 nan 8.280 nan 0.000 0.499 55 D N 0.066 120.567 120.400 0.168 0.000 2.144 55 D HA -0.157 5.173 4.640 1.149 0.000 0.199 55 D C 1.973 178.158 176.300 -0.191 0.000 0.984 55 D CA 1.471 55.475 54.000 0.006 0.000 0.834 55 D CB -0.173 40.628 40.800 0.003 0.000 0.955 55 D HN 0.423 nan 8.370 nan 0.000 0.465 56 K N -0.898 119.266 120.400 -0.393 0.000 2.103 56 K HA -0.009 5.001 4.320 1.149 0.000 0.204 56 K C 1.263 177.338 176.600 -0.875 0.000 1.052 56 K CA 0.817 56.620 56.287 -0.805 0.000 0.945 56 K CB 0.116 31.759 32.500 -1.428 0.000 0.722 56 K HN 0.212 nan 8.250 nan 0.000 0.443 57 F N -1.195 118.525 119.950 -0.382 0.000 2.871 57 F HA 0.084 5.298 4.527 1.145 0.000 0.344 57 F C 1.964 177.390 175.800 -0.624 0.000 1.078 57 F CA -0.526 57.196 58.000 -0.463 0.000 1.149 57 F CB 0.267 38.898 39.000 -0.615 0.000 1.087 57 F HN 0.064 nan 8.300 nan 0.000 0.557 58 H N 0.863 119.414 119.070 -0.865 0.000 2.422 58 H HA -0.101 5.153 4.556 1.163 0.000 0.298 58 H C 1.009 175.857 175.328 -0.801 0.000 1.098 58 H CA 2.095 57.247 56.048 -1.493 0.000 1.315 58 H CB -0.373 28.383 29.762 -1.677 0.000 1.382 58 H HN 0.379 nan 8.280 nan 0.000 0.523 59 E N 0.939 120.528 120.200 -1.018 0.000 2.033 59 E HA -0.095 4.945 4.350 1.149 0.000 0.189 59 E C 2.684 179.078 176.600 -0.344 0.000 0.979 59 E CA 1.321 57.335 56.400 -0.643 0.000 0.802 59 E CB 0.053 29.389 29.700 -0.606 0.000 0.763 59 E HN 0.601 nan 8.360 nan 0.000 0.449 60 S N 1.110 116.643 115.700 -0.279 0.000 2.406 60 S HA -0.059 5.100 4.470 1.149 0.000 0.228 60 S C 1.707 176.240 174.600 -0.112 0.000 1.020 60 S CA 0.798 58.910 58.200 -0.146 0.000 0.965 60 S CB -0.072 63.081 63.200 -0.079 0.000 0.798 60 S HN 0.048 nan 8.310 nan 0.000 0.488 61 K N 1.400 121.722 120.400 -0.130 0.000 2.374 61 K HA 0.216 5.226 4.320 1.149 0.000 0.196 61 K C 0.025 176.719 176.600 0.156 0.000 1.023 61 K CA -0.052 56.194 56.287 -0.068 0.000 1.103 61 K CB -0.204 32.053 32.500 -0.406 0.000 0.848 61 K HN 0.527 nan 8.250 nan 0.000 0.528 62 N N 1.067 119.764 118.700 -0.006 0.000 2.671 62 N HA -0.190 5.239 4.740 1.149 0.000 0.261 62 N C -1.188 174.464 175.510 0.238 0.000 1.053 62 N CA 0.289 53.361 53.050 0.037 0.000 0.732 62 N CB -0.899 37.626 38.487 0.063 0.000 0.887 62 N HN 0.183 nan 8.380 nan 0.000 0.546 63 F N -0.731 119.329 119.950 0.182 0.000 2.675 63 F HA 0.865 6.072 4.527 1.133 0.000 0.324 63 F C -0.330 175.662 175.800 0.319 0.000 1.106 63 F CA -1.139 57.037 58.000 0.294 0.000 0.970 63 F CB 1.262 40.605 39.000 0.571 0.000 1.385 63 F HN -0.034 nan 8.300 nan 0.000 0.489 64 E N 0.221 120.777 120.200 0.593 0.000 2.393 64 E HA 0.727 5.766 4.350 1.149 0.000 0.273 64 E C -2.019 174.906 176.600 0.542 0.000 0.918 64 E CA -0.906 55.796 56.400 0.503 0.000 0.773 64 E CB 2.454 32.328 29.700 0.289 0.000 1.275 64 E HN 0.652 nan 8.360 nan 0.000 0.451 65 V N 2.281 122.420 119.914 0.373 0.000 2.555 65 V HA 0.544 5.353 4.120 1.149 0.000 0.302 65 V C -0.765 175.281 176.094 -0.080 0.000 1.038 65 V CA -0.847 61.427 62.300 -0.043 0.000 0.887 65 V CB 1.903 33.285 31.823 -0.735 0.000 0.991 65 V HN 0.535 nan 8.190 nan 0.000 0.434 66 V N 5.297 125.171 119.914 -0.068 0.000 2.349 66 V HA 0.338 5.148 4.120 1.149 0.000 0.284 66 V C -0.389 175.803 176.094 0.165 0.000 1.014 66 V CA -0.573 61.785 62.300 0.097 0.000 0.826 66 V CB 1.286 33.179 31.823 0.117 0.000 1.009 66 V HN 0.708 nan 8.190 nan 0.000 0.431 67 F N 5.686 125.704 119.950 0.113 0.000 2.541 67 F HA 0.266 4.939 4.527 0.243 0.000 0.378 67 F C 0.328 176.168 175.800 0.068 0.000 1.068 67 F CA -0.657 57.435 58.000 0.154 0.000 1.199 67 F CB 0.239 39.453 39.000 0.357 0.000 1.091 67 F HN 0.431 nan 8.300 nan 0.000 0.555 68 C N 6.473 125.552 119.300 -0.368 0.000 2.250 68 C HA 0.291 5.441 4.460 1.149 0.000 0.319 68 C C 0.578 175.284 174.990 -0.474 0.000 1.124 68 C CA -0.719 58.030 59.018 -0.448 0.000 1.527 68 C CB -0.298 27.081 27.740 -0.602 0.000 2.001 68 C HN 0.932 nan 8.230 nan 0.000 0.435 69 T N 1.469 115.662 114.554 -0.602 0.000 2.913 69 T HA 0.177 5.216 4.350 1.149 0.000 0.297 69 T C 0.169 175.062 174.700 0.322 0.000 1.029 69 T CA 0.345 62.262 62.100 -0.305 0.000 1.104 69 T CB 0.370 69.234 68.868 -0.006 0.000 0.964 69 T HN 0.760 nan 8.240 nan 0.000 0.532 70 W N 2.332 123.702 121.300 0.117 0.000 3.123 70 W HA 0.355 5.702 4.660 1.145 0.000 0.383 70 W C 0.198 176.980 176.519 0.438 0.000 1.102 70 W CA -1.107 56.379 57.345 0.236 0.000 1.865 70 W CB -0.094 29.526 29.460 0.267 0.000 1.111 70 W HN 0.588 nan 8.180 nan 0.000 0.621 71 D N 0.589 121.342 120.400 0.588 0.000 2.345 71 D HA 0.055 5.385 4.640 1.149 0.000 0.247 71 D C 0.709 177.335 176.300 0.543 0.000 1.108 71 D CA 0.461 54.843 54.000 0.637 0.000 0.894 71 D CB 1.274 42.434 40.800 0.599 0.000 1.203 71 D HN 0.224 nan 8.370 nan 0.000 0.430 72 E N 0.603 121.077 120.200 0.457 0.000 2.498 72 E HA 0.027 5.067 4.350 1.149 0.000 0.203 72 E C -0.407 176.450 176.600 0.428 0.000 1.013 72 E CA 0.012 56.630 56.400 0.362 0.000 0.927 72 E CB 0.614 30.417 29.700 0.173 0.000 1.012 72 E HN 0.455 nan 8.360 nan 0.000 0.482 73 E N 1.178 121.595 120.200 0.362 0.000 2.174 73 E HA 0.113 5.153 4.350 1.149 0.000 0.282 73 E C 0.181 176.739 176.600 -0.070 0.000 0.992 73 E CA -0.202 56.301 56.400 0.172 0.000 0.803 73 E CB 1.865 31.643 29.700 0.130 0.000 1.090 73 E HN 0.059 nan 8.360 nan 0.000 0.396 74 E N 2.456 122.375 120.200 -0.469 0.000 2.049 74 E HA -0.263 4.776 4.350 1.149 0.000 0.198 74 E C 0.929 177.312 176.600 -0.361 0.000 1.007 74 E CA 1.555 57.343 56.400 -1.021 0.000 0.809 74 E CB 0.158 29.462 29.700 -0.660 0.000 0.749 74 E HN 0.465 nan 8.360 nan 0.000 0.450 75 D N -0.829 119.497 120.400 -0.123 0.000 2.349 75 D HA 0.042 5.371 4.640 1.149 0.000 0.224 75 D C 1.203 177.556 176.300 0.088 0.000 1.029 75 D CA 0.695 54.701 54.000 0.010 0.000 0.879 75 D CB -0.089 40.718 40.800 0.012 0.000 0.906 75 D HN 0.290 nan 8.370 nan 0.000 0.528 76 G N 0.272 109.141 108.800 0.115 0.000 2.813 76 G HA2 -0.280 4.370 3.960 1.149 0.000 0.208 76 G HA3 -0.280 4.370 3.960 1.149 0.000 0.208 76 G C 1.309 176.392 174.900 0.305 0.000 1.395 76 G CA 0.613 45.830 45.100 0.196 0.000 0.849 76 G HN 0.324 nan 8.290 nan 0.000 0.617 77 F N 2.044 122.162 119.950 0.279 0.000 2.130 77 F HA -0.429 4.763 4.527 1.109 0.000 0.263 77 F C 2.716 178.774 175.800 0.430 0.000 1.091 77 F CA 3.309 61.575 58.000 0.443 0.000 1.478 77 F CB -0.810 38.442 39.000 0.421 0.000 0.869 77 F HN 0.269 nan 8.300 nan 0.000 0.481 78 A N -0.300 122.714 122.820 0.324 0.000 1.898 78 A HA 0.027 5.036 4.320 1.149 0.000 0.216 78 A C 2.455 180.091 177.584 0.086 0.000 1.181 78 A CA 1.803 53.957 52.037 0.196 0.000 0.620 78 A CB -1.748 17.410 19.000 0.263 0.000 0.819 78 A HN 0.717 nan 8.150 nan 0.000 0.442 79 G N -2.008 106.856 108.800 0.107 0.000 2.408 79 G HA2 -0.227 4.423 3.960 1.149 0.000 0.217 79 G HA3 -0.227 4.423 3.960 1.149 0.000 0.217 79 G C 1.541 176.481 174.900 0.066 0.000 1.150 79 G CA 1.228 46.367 45.100 0.065 0.000 0.776 79 G HN 0.515 nan 8.290 nan 0.000 0.542 80 Y N 0.473 120.750 120.300 -0.038 0.000 2.163 80 Y HA 0.023 5.277 4.550 1.173 0.000 0.288 80 Y C 2.203 177.991 175.900 -0.187 0.000 1.136 80 Y CA 0.826 58.876 58.100 -0.083 0.000 1.147 80 Y CB -0.527 37.938 38.460 0.007 0.000 0.987 80 Y HN 0.184 nan 8.280 nan 0.000 0.509 81 F N 0.559 120.246 119.950 -0.440 0.000 2.259 81 F HA 0.017 5.305 4.527 1.268 0.000 0.298 81 F C 2.247 177.799 175.800 -0.413 0.000 1.088 81 F CA 1.015 58.686 58.000 -0.549 0.000 1.358 81 F CB -0.909 37.783 39.000 -0.513 0.000 1.040 81 F HN 0.038 nan 8.300 nan 0.000 0.505 82 A N 0.376 122.914 122.820 -0.470 0.000 2.032 82 A HA -0.241 4.769 4.320 1.149 0.000 0.221 82 A C 2.122 179.403 177.584 -0.505 0.000 1.165 82 A CA 1.817 53.570 52.037 -0.472 0.000 0.645 82 A CB -0.739 18.127 19.000 -0.223 0.000 0.807 82 A HN 0.503 nan 8.150 nan 0.000 0.453 83 K N -1.301 118.804 120.400 -0.492 0.000 2.487 83 K HA 0.235 5.245 4.320 1.149 0.000 0.192 83 K C -0.026 176.190 176.600 -0.639 0.000 1.027 83 K CA 0.130 56.140 56.287 -0.461 0.000 1.054 83 K CB 0.076 32.379 32.500 -0.329 0.000 0.824 83 K HN 0.505 nan 8.250 nan 0.000 0.510 84 M N 1.018 120.085 119.600 -0.888 0.000 2.508 84 M HA 0.199 5.369 4.480 1.149 0.000 0.327 84 M C -1.872 173.704 176.300 -1.207 0.000 1.160 84 M CA -2.057 52.490 55.300 -1.254 0.000 0.980 84 M CB 1.744 33.522 32.600 -1.371 0.000 1.693 84 M HN -0.223 nan 8.290 nan 0.000 0.452 85 P HA 0.071 nan 4.420 nan 0.000 0.261 85 P C -0.792 176.214 177.300 -0.490 0.000 1.268 85 P CA 0.545 63.219 63.100 -0.709 0.000 0.833 85 P CB 0.055 31.474 31.700 -0.468 0.000 1.231 86 W N 0.734 121.827 121.300 -0.346 0.000 2.312 86 W HA 0.583 5.759 4.660 0.859 0.000 0.618 86 W C -0.121 176.510 176.519 0.187 0.000 1.381 86 W CA -0.944 56.273 57.345 -0.213 0.000 1.158 86 W CB -0.924 28.239 29.460 -0.496 0.000 3.296 86 W HN -0.412 nan 8.180 nan 0.000 0.749 87 L N 1.347 122.978 121.223 0.679 0.000 2.365 87 L HA 0.867 5.897 4.340 1.149 0.000 0.267 87 L C -0.150 176.978 176.870 0.430 0.000 1.033 87 L CA -1.488 53.662 54.840 0.517 0.000 0.802 87 L CB 1.004 43.252 42.059 0.316 0.000 1.267 87 L HN 0.616 nan 8.230 nan 0.000 0.457 88 A N 0.251 123.103 122.820 0.052 0.000 2.520 88 A HA 0.613 5.623 4.320 1.149 0.000 0.298 88 A C -0.912 176.670 177.584 -0.003 0.000 1.051 88 A CA -0.513 51.460 52.037 -0.106 0.000 0.690 88 A CB 1.534 20.046 19.000 -0.813 0.000 1.281 88 A HN 0.308 nan 8.150 nan 0.000 0.402 89 V N 3.227 123.154 119.914 0.021 0.000 2.540 89 V HA 0.139 4.948 4.120 1.149 0.000 0.297 89 V C -1.961 174.118 176.094 -0.026 0.000 1.024 89 V CA -0.350 61.952 62.300 0.003 0.000 1.105 89 V CB 0.359 32.161 31.823 -0.036 0.000 0.938 89 V HN 0.764 nan 8.190 nan 0.000 0.482 90 P HA 0.029 nan 4.420 nan 0.000 0.266 90 P C 0.560 177.713 177.300 -0.245 0.000 1.195 90 P CA -0.075 62.995 63.100 -0.050 0.000 0.768 90 P CB 0.360 32.063 31.700 0.005 0.000 0.838 91 F N 3.660 123.205 119.950 -0.676 0.000 2.154 91 F HA -0.293 4.912 4.527 1.129 0.000 0.301 91 F C 2.067 177.673 175.800 -0.323 0.000 1.087 91 F CA 2.106 59.659 58.000 -0.745 0.000 1.274 91 F CB -0.418 38.040 39.000 -0.904 0.000 1.009 91 F HN 0.358 nan 8.300 nan 0.000 0.485 92 A N -0.798 121.988 122.820 -0.055 0.000 2.070 92 A HA -0.201 4.808 4.320 1.149 0.000 0.220 92 A C 1.743 179.245 177.584 -0.136 0.000 1.159 92 A CA 1.463 53.473 52.037 -0.045 0.000 0.656 92 A CB -0.581 18.432 19.000 0.021 0.000 0.800 92 A HN 0.544 nan 8.150 nan 0.000 0.453 93 Q N -0.482 119.217 119.800 -0.169 0.000 2.217 93 Q HA 0.253 5.283 4.340 1.149 0.000 0.226 93 Q C 1.436 177.318 176.000 -0.197 0.000 0.875 93 Q CA 0.110 55.827 55.803 -0.143 0.000 0.974 93 Q CB 0.151 28.839 28.738 -0.084 0.000 1.079 93 Q HN 0.547 nan 8.270 nan 0.000 0.463 94 S N 0.528 116.035 115.700 -0.323 0.000 2.400 94 S HA -0.240 4.919 4.470 1.149 0.000 0.232 94 S C 1.297 175.781 174.600 -0.193 0.000 1.025 94 S CA 1.384 59.384 58.200 -0.333 0.000 0.993 94 S CB 0.003 62.877 63.200 -0.544 0.000 0.808 94 S HN 0.538 nan 8.310 nan 0.000 0.478 95 E N 1.569 121.673 120.200 -0.160 0.000 2.086 95 E HA -0.209 4.831 4.350 1.149 0.000 0.200 95 E C 2.362 178.920 176.600 -0.072 0.000 1.012 95 E CA 1.316 57.653 56.400 -0.105 0.000 0.812 95 E CB -0.363 29.286 29.700 -0.085 0.000 0.743 95 E HN 0.546 nan 8.360 nan 0.000 0.453 96 A N 0.895 123.677 122.820 -0.064 0.000 1.908 96 A HA -0.175 4.834 4.320 1.149 0.000 0.218 96 A C 2.537 180.118 177.584 -0.005 0.000 1.181 96 A CA 1.435 53.451 52.037 -0.034 0.000 0.627 96 A CB -0.733 18.249 19.000 -0.029 0.000 0.818 96 A HN 0.143 nan 8.150 nan 0.000 0.445 97 V N -0.062 119.845 119.914 -0.011 0.000 2.295 97 V HA -0.338 4.472 4.120 1.149 0.000 0.246 97 V C 2.655 178.835 176.094 0.143 0.000 1.049 97 V CA 2.327 64.674 62.300 0.079 0.000 1.024 97 V CB -0.968 30.886 31.823 0.052 0.000 0.648 97 V HN 0.675 nan 8.190 nan 0.000 0.447 98 Q N -0.170 119.644 119.800 0.023 0.000 2.061 98 Q HA -0.252 4.778 4.340 1.149 0.000 0.204 98 Q C 2.336 178.341 176.000 0.008 0.000 0.984 98 Q CA 1.736 57.523 55.803 -0.026 0.000 0.846 98 Q CB -0.274 28.400 28.738 -0.107 0.000 0.902 98 Q HN 0.597 nan 8.270 nan 0.000 0.421 99 K N 0.245 120.648 120.400 0.006 0.000 2.057 99 K HA -0.150 4.860 4.320 1.149 0.000 0.207 99 K C 2.057 178.693 176.600 0.061 0.000 1.049 99 K CA 0.858 57.152 56.287 0.012 0.000 0.931 99 K CB -0.221 32.271 32.500 -0.014 0.000 0.714 99 K HN 0.058 nan 8.250 nan 0.000 0.440 100 L N 1.507 122.789 121.223 0.098 0.000 2.042 100 L HA -0.210 4.819 4.340 1.149 0.000 0.210 100 L C 2.028 179.045 176.870 0.245 0.000 1.076 100 L CA 1.796 56.745 54.840 0.183 0.000 0.749 100 L CB -0.655 41.519 42.059 0.190 0.000 0.893 100 L HN 0.034 nan 8.230 nan 0.000 0.432 101 S N -0.705 115.126 115.700 0.220 0.000 2.368 101 S HA -0.251 4.909 4.470 1.149 0.000 0.225 101 S C 1.942 176.572 174.600 0.050 0.000 1.030 101 S CA 1.673 59.917 58.200 0.074 0.000 0.999 101 S CB -0.304 63.060 63.200 0.273 0.000 0.844 101 S HN 0.497 nan 8.310 nan 0.000 0.459 102 K N 0.612 121.042 120.400 0.050 0.000 2.057 102 K HA -0.188 4.821 4.320 1.149 0.000 0.206 102 K C 2.115 178.716 176.600 0.001 0.000 1.050 102 K CA 1.465 57.761 56.287 0.015 0.000 0.935 102 K CB -0.284 32.215 32.500 -0.000 0.000 0.715 102 K HN 0.384 nan 8.250 nan 0.000 0.439 103 H N -0.430 118.590 119.070 -0.083 0.000 2.353 103 H HA -0.149 5.095 4.556 1.147 0.000 0.298 103 H C 0.998 176.156 175.328 -0.285 0.000 1.103 103 H CA 2.364 58.291 56.048 -0.202 0.000 1.293 103 H CB -0.183 29.408 29.762 -0.285 0.000 1.372 103 H HN 0.261 nan 8.280 nan 0.000 0.501 104 F N -0.409 119.496 119.950 -0.074 0.000 2.732 104 F HA 0.094 5.311 4.527 1.149 0.000 0.303 104 F C 0.967 176.679 175.800 -0.148 0.000 1.110 104 F CA 0.168 58.083 58.000 -0.142 0.000 1.355 104 F CB 0.028 38.970 39.000 -0.097 0.000 1.081 104 F HN 0.165 nan 8.300 nan 0.000 0.565 105 N N 0.998 119.702 118.700 0.008 0.000 2.725 105 N HA -0.195 5.235 4.740 1.149 0.000 0.251 105 N C -0.910 174.601 175.510 0.003 0.000 1.031 105 N CA 0.160 53.209 53.050 -0.002 0.000 0.720 105 N CB -1.248 37.231 38.487 -0.014 0.000 0.930 105 N HN -0.014 nan 8.380 nan 0.000 0.543 106 V N 1.047 120.949 119.914 -0.021 0.000 2.415 106 V HA 0.069 4.879 4.120 1.149 0.000 0.267 106 V C 1.418 177.600 176.094 0.146 0.000 1.042 106 V CA 0.251 62.516 62.300 -0.058 0.000 1.000 106 V CB 1.209 32.844 31.823 -0.313 0.000 1.015 106 V HN 0.347 nan 8.190 nan 0.000 0.478 107 E N 2.405 122.675 120.200 0.117 0.000 2.447 107 E HA 0.116 5.156 4.350 1.149 0.000 0.204 107 E C 0.565 177.331 176.600 0.276 0.000 0.977 107 E CA 0.308 56.829 56.400 0.201 0.000 0.950 107 E CB 0.889 30.646 29.700 0.095 0.000 0.975 107 E HN 0.773 nan 8.360 nan 0.000 0.496 108 S N 0.542 116.310 115.700 0.114 0.000 2.588 108 S HA 0.640 5.800 4.470 1.149 0.000 0.275 108 S C -0.530 173.924 174.600 -0.244 0.000 1.130 108 S CA -1.114 57.109 58.200 0.039 0.000 0.855 108 S CB 1.590 64.806 63.200 0.027 0.000 1.116 108 S HN 0.220 nan 8.310 nan 0.000 0.472 109 I N -1.326 119.053 120.570 -0.318 0.000 2.693 109 I HA 0.751 5.611 4.170 1.149 0.000 0.303 109 I C -2.812 173.155 176.117 -0.249 0.000 1.025 109 I CA -2.859 58.179 61.300 -0.436 0.000 1.086 109 I CB 1.994 39.538 38.000 -0.760 0.000 1.268 109 I HN 0.407 nan 8.210 nan 0.000 0.440 110 P HA 0.315 nan 4.420 nan 0.000 0.278 110 P C -0.761 176.385 177.300 -0.257 0.000 1.238 110 P CA -0.037 62.920 63.100 -0.238 0.000 0.794 110 P CB 1.362 33.014 31.700 -0.081 0.000 0.955 111 T N 2.149 116.623 114.554 -0.133 0.000 2.912 111 T HA 0.516 5.556 4.350 1.149 0.000 0.299 111 T C -1.171 173.661 174.700 0.220 0.000 1.052 111 T CA -0.312 61.762 62.100 -0.044 0.000 0.996 111 T CB 1.094 69.896 68.868 -0.110 0.000 1.070 111 T HN 0.263 nan 8.240 nan 0.000 0.465 112 L N 4.241 125.549 121.223 0.142 0.000 2.441 112 L HA 0.671 5.701 4.340 1.149 0.000 0.270 112 L C -1.707 175.290 176.870 0.210 0.000 0.973 112 L CA -0.557 54.429 54.840 0.242 0.000 0.842 112 L CB 1.130 43.267 42.059 0.130 0.000 1.239 112 L HN 0.539 nan 8.230 nan 0.000 0.406 113 I N 4.216 124.937 120.570 0.252 0.000 2.436 113 I HA 0.550 5.410 4.170 1.149 0.000 0.289 113 I C 0.462 176.568 176.117 -0.019 0.000 1.010 113 I CA -0.423 60.892 61.300 0.026 0.000 1.098 113 I CB 1.635 39.461 38.000 -0.290 0.000 1.266 113 I HN 0.717 nan 8.210 nan 0.000 0.434 114 G N 5.679 114.379 108.800 -0.166 0.000 2.372 114 G HA2 0.635 5.284 3.960 1.149 0.000 0.323 114 G HA3 0.635 5.284 3.960 1.149 0.000 0.323 114 G C -0.597 174.057 174.900 -0.410 0.000 1.152 114 G CA -0.417 44.295 45.100 -0.647 0.000 0.906 114 G HN 0.499 nan 8.290 nan 0.000 0.460 115 V N 0.008 119.686 119.914 -0.393 0.000 2.914 115 V HA 0.684 5.493 4.120 1.149 0.000 0.314 115 V C -0.743 175.275 176.094 -0.126 0.000 1.084 115 V CA -1.364 60.850 62.300 -0.143 0.000 0.963 115 V CB 2.107 33.934 31.823 0.007 0.000 1.025 115 V HN 0.607 nan 8.190 nan 0.000 0.432 116 D N 2.499 122.892 120.400 -0.012 0.000 2.343 116 D HA 0.584 5.913 4.640 1.149 0.000 0.255 116 D C 1.109 177.450 176.300 0.070 0.000 1.187 116 D CA 0.604 54.609 54.000 0.008 0.000 0.875 116 D CB 1.864 42.680 40.800 0.026 0.000 1.136 116 D HN 0.918 nan 8.370 nan 0.000 0.469 117 A N 3.979 126.829 122.820 0.050 0.000 1.902 117 A HA -0.192 4.818 4.320 1.149 0.000 0.217 117 A C 1.736 179.379 177.584 0.098 0.000 1.181 117 A CA 1.424 53.514 52.037 0.089 0.000 0.623 117 A CB -0.289 18.752 19.000 0.069 0.000 0.818 117 A HN 0.666 nan 8.150 nan 0.000 0.443 118 D N -0.423 120.020 120.400 0.071 0.000 2.123 118 D HA -0.080 5.249 4.640 1.149 0.000 0.200 118 D C 2.422 178.758 176.300 0.060 0.000 0.976 118 D CA 1.856 55.892 54.000 0.060 0.000 0.831 118 D CB -0.231 40.596 40.800 0.045 0.000 0.974 118 D HN 0.584 nan 8.370 nan 0.000 0.469 119 S N -1.435 114.305 115.700 0.067 0.000 2.492 119 S HA 0.280 5.440 4.470 1.149 0.000 0.218 119 S C 1.842 176.496 174.600 0.091 0.000 1.016 119 S CA 0.840 59.079 58.200 0.064 0.000 0.916 119 S CB 0.750 63.984 63.200 0.057 0.000 0.791 119 S HN 0.289 nan 8.310 nan 0.000 0.513 120 G N 1.249 110.140 108.800 0.153 0.000 2.179 120 G HA2 -0.213 4.436 3.960 1.149 0.000 0.260 120 G HA3 -0.213 4.436 3.960 1.149 0.000 0.260 120 G C -0.441 174.658 174.900 0.332 0.000 0.977 120 G CA 0.163 45.422 45.100 0.265 0.000 0.641 120 G HN 0.563 nan 8.290 nan 0.000 0.533 121 D N 0.412 120.934 120.400 0.203 0.000 2.414 121 D HA 0.402 5.732 4.640 1.149 0.000 0.242 121 D C 0.903 177.323 176.300 0.201 0.000 1.129 121 D CA -0.056 54.053 54.000 0.182 0.000 0.885 121 D CB 1.496 42.355 40.800 0.100 0.000 1.198 121 D HN 0.184 nan 8.370 nan 0.000 0.437 122 V N 2.845 122.896 119.914 0.228 0.000 2.508 122 V HA 0.018 4.828 4.120 1.149 0.000 0.281 122 V C 1.392 177.526 176.094 0.067 0.000 1.041 122 V CA -0.241 62.170 62.300 0.184 0.000 1.016 122 V CB 1.423 33.414 31.823 0.281 0.000 0.984 122 V HN 0.388 nan 8.190 nan 0.000 0.478 123 V N 3.145 123.046 119.914 -0.022 0.000 2.581 123 V HA 0.123 4.933 4.120 1.149 0.000 0.240 123 V C 0.905 176.968 176.094 -0.051 0.000 1.054 123 V CA 1.469 63.726 62.300 -0.072 0.000 1.076 123 V CB 0.657 32.375 31.823 -0.174 0.000 0.748 123 V HN 0.895 nan 8.190 nan 0.000 0.474 124 T N -0.737 113.787 114.554 -0.051 0.000 2.993 124 T HA 0.383 5.423 4.350 1.149 0.000 0.312 124 T C 0.385 175.086 174.700 0.001 0.000 1.115 124 T CA 0.304 62.414 62.100 0.016 0.000 1.027 124 T CB 1.750 70.684 68.868 0.111 0.000 1.116 124 T HN 0.373 nan 8.240 nan 0.000 0.464 125 T N 1.542 116.097 114.554 0.002 0.000 3.044 125 T HA 0.311 5.351 4.350 1.149 0.000 0.260 125 T C 0.936 175.616 174.700 -0.033 0.000 1.019 125 T CA -0.304 61.773 62.100 -0.038 0.000 0.921 125 T CB 0.044 68.902 68.868 -0.017 0.000 1.053 125 T HN 0.548 nan 8.240 nan 0.000 0.533 126 R N 0.499 120.988 120.500 -0.018 0.000 2.662 126 R HA 0.614 5.643 4.340 1.149 0.000 0.396 126 R C 1.836 178.054 176.300 -0.136 0.000 1.096 126 R CA 0.214 56.270 56.100 -0.073 0.000 1.081 126 R CB 0.185 30.447 30.300 -0.063 0.000 1.382 126 R HN 0.309 nan 8.270 nan 0.000 0.580 127 A N 1.187 123.957 122.820 -0.084 0.000 2.067 127 A HA -0.140 4.870 4.320 1.149 0.000 0.219 127 A C 2.028 179.387 177.584 -0.375 0.000 1.158 127 A CA 1.024 52.922 52.037 -0.231 0.000 0.661 127 A CB -0.238 18.793 19.000 0.052 0.000 0.801 127 A HN 0.122 nan 8.150 nan 0.000 0.452 128 R N 0.396 120.719 120.500 -0.295 0.000 2.081 128 R HA -0.087 4.942 4.340 1.149 0.000 0.235 128 R C 2.093 178.162 176.300 -0.384 0.000 1.131 128 R CA 1.905 57.713 56.100 -0.487 0.000 0.960 128 R CB -0.866 29.035 30.300 -0.664 0.000 0.856 128 R HN 0.425 nan 8.270 nan 0.000 0.436 129 A N -0.158 122.470 122.820 -0.319 0.000 1.930 129 A HA -0.091 4.919 4.320 1.149 0.000 0.215 129 A C 2.196 179.593 177.584 -0.311 0.000 1.176 129 A CA 1.840 53.724 52.037 -0.254 0.000 0.632 129 A CB -0.745 18.139 19.000 -0.193 0.000 0.819 129 A HN 0.602 nan 8.150 nan 0.000 0.445 130 T N -1.981 112.285 114.554 -0.480 0.000 2.896 130 T HA -0.072 4.968 4.350 1.149 0.000 0.263 130 T C 1.767 175.914 174.700 -0.923 0.000 1.050 130 T CA 1.262 62.943 62.100 -0.700 0.000 1.140 130 T CB -0.453 67.840 68.868 -0.959 0.000 0.877 130 T HN 0.171 nan 8.240 nan 0.000 0.457 131 L N 2.899 123.470 121.223 -1.088 0.000 2.079 131 L HA 0.006 5.036 4.340 1.149 0.000 0.210 131 L C 2.674 179.333 176.870 -0.353 0.000 1.081 131 L CA 1.836 56.130 54.840 -0.909 0.000 0.752 131 L CB -1.030 40.581 42.059 -0.746 0.000 0.896 131 L HN 0.387 nan 8.230 nan 0.000 0.433 132 V N -3.214 116.585 119.914 -0.191 0.000 2.626 132 V HA -0.158 4.651 4.120 1.149 0.000 0.252 132 V C 2.202 178.262 176.094 -0.058 0.000 1.067 132 V CA 1.605 63.870 62.300 -0.058 0.000 1.081 132 V CB -1.012 30.827 31.823 0.027 0.000 0.686 132 V HN 0.449 nan 8.190 nan 0.000 0.468 133 K N 0.417 120.754 120.400 -0.105 0.000 2.400 133 K HA 0.085 5.094 4.320 1.149 0.000 0.194 133 K C 0.373 176.973 176.600 -0.001 0.000 1.033 133 K CA 0.909 57.165 56.287 -0.052 0.000 1.021 133 K CB 0.117 32.574 32.500 -0.071 0.000 0.808 133 K HN 0.570 nan 8.250 nan 0.000 0.505 134 D N 0.441 120.842 120.400 0.001 0.000 2.772 134 D HA 0.107 5.437 4.640 1.149 0.000 0.326 134 D C -1.934 174.529 176.300 0.271 0.000 1.207 134 D CA -1.979 52.121 54.000 0.166 0.000 0.777 134 D CB 0.918 41.902 40.800 0.307 0.000 1.169 134 D HN -0.164 nan 8.370 nan 0.000 0.506 135 P HA -0.120 nan 4.420 nan 0.000 0.219 135 P C 0.697 178.338 177.300 0.568 0.000 1.146 135 P CA 0.924 64.236 63.100 0.353 0.000 0.808 135 P CB 0.497 32.325 31.700 0.214 0.000 0.779 136 E N -1.013 119.443 120.200 0.426 0.000 2.465 136 E HA 0.178 5.217 4.350 1.149 0.000 0.191 136 E C 1.304 178.017 176.600 0.188 0.000 1.053 136 E CA 0.223 56.868 56.400 0.409 0.000 0.869 136 E CB -0.788 29.066 29.700 0.257 0.000 0.977 136 E HN 0.241 nan 8.360 nan 0.000 0.483 137 G N 2.114 111.163 108.800 0.416 0.000 2.273 137 G HA2 -0.361 4.289 3.960 1.149 0.000 0.280 137 G HA3 -0.361 4.289 3.960 1.149 0.000 0.280 137 G C 0.759 175.683 174.900 0.041 0.000 1.047 137 G CA 0.779 46.060 45.100 0.301 0.000 0.869 137 G HN 0.366 nan 8.290 nan 0.000 0.502 138 E N -1.151 119.124 120.200 0.125 0.000 2.150 138 E HA -0.095 4.944 4.350 1.149 0.000 0.193 138 E C 2.136 178.768 176.600 0.054 0.000 0.985 138 E CA 1.239 57.676 56.400 0.062 0.000 0.814 138 E CB 0.027 29.779 29.700 0.085 0.000 0.752 138 E HN 0.575 nan 8.360 nan 0.000 0.466 139 Q N -0.517 119.353 119.800 0.116 0.000 2.247 139 Q HA 0.146 5.176 4.340 1.149 0.000 0.204 139 Q C -0.445 175.365 176.000 -0.317 0.000 0.872 139 Q CA -0.269 55.558 55.803 0.041 0.000 0.951 139 Q CB 0.116 28.988 28.738 0.224 0.000 1.099 139 Q HN 0.155 nan 8.270 nan 0.000 0.501 140 F N 2.793 122.299 119.950 -0.739 0.000 2.629 140 F HA 0.089 5.301 4.527 1.142 0.000 0.369 140 F C -1.438 173.988 175.800 -0.624 0.000 1.125 140 F CA -1.202 56.050 58.000 -1.247 0.000 1.330 140 F CB 0.918 39.378 39.000 -0.900 0.000 1.071 140 F HN 0.060 nan 8.300 nan 0.000 0.595 141 P HA 0.063 nan 4.420 nan 0.000 0.248 141 P C -1.105 175.770 177.300 -0.708 0.000 1.708 141 P CA 0.031 62.083 63.100 -1.747 0.000 1.062 141 P CB -0.203 30.610 31.700 -1.477 0.000 1.562 142 W N -0.161 121.011 121.300 -0.213 0.000 5.563 142 W HA -0.212 5.132 4.660 1.141 0.000 0.396 142 W C -0.338 176.117 176.519 -0.107 0.000 1.519 142 W CA -0.125 57.149 57.345 -0.118 0.000 0.953 142 W CB -2.709 26.691 29.460 -0.100 0.000 2.691 142 W HN 0.218 nan 8.180 nan 0.000 1.444 143 K N 1.014 121.413 120.400 -0.001 0.000 2.524 143 K HA 0.025 5.035 4.320 1.149 0.000 0.279 143 K C 0.665 177.280 176.600 0.025 0.000 0.993 143 K CA 0.010 56.288 56.287 -0.015 0.000 1.030 143 K CB 0.548 33.021 32.500 -0.045 0.000 0.891 143 K HN -0.148 nan 8.250 nan 0.000 0.488 144 D N 0.979 121.392 120.400 0.022 0.000 2.368 144 D HA 0.111 5.441 4.640 1.149 0.000 0.240 144 D C 0.450 176.762 176.300 0.021 0.000 1.169 144 D CA 0.056 54.072 54.000 0.027 0.000 0.906 144 D CB 0.678 41.496 40.800 0.030 0.000 1.187 144 D HN 0.558 nan 8.370 nan 0.000 0.435 145 A N 0.000 122.832 122.820 0.021 0.000 2.254 145 A HA 0.000 5.010 4.320 1.149 0.000 0.244 145 A CA 0.000 52.047 52.037 0.017 0.000 0.836 145 A CB 0.000 19.009 19.000 0.015 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486