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 2r0f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFHILRLEST VDLSEPLKDN GIIVFQSDKL DLEPSPNLGP TGIDNTNVNL DATA SEQUENCE INAKGDVLLH IGIRRRENAF VFNSIPYGES RGPEERIPLE GTFGDRRDPS DATA SEQUENCE ITIFDHPDRY QIMIDYKTVY YYKKRLEGRC EKVSYKINEG QTPPFSDVLG DATA SEQUENCE VTVLYFANVM PRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 F N 5.063 124.812 119.950 -0.335 0.000 2.425 2 F HA 0.751 5.280 4.527 0.003 0.000 0.331 2 F C -0.581 174.901 175.800 -0.529 0.000 1.085 2 F CA 0.119 57.937 58.000 -0.302 0.000 1.028 2 F CB 0.788 39.685 39.000 -0.173 0.000 1.177 2 F HN 0.563 nan 8.300 nan 0.000 0.487 3 H N 5.989 124.565 119.070 -0.822 0.000 2.930 3 H HA 0.412 4.969 4.556 0.003 0.000 0.371 3 H C -0.913 173.930 175.328 -0.809 0.000 1.169 3 H CA -0.723 54.975 56.048 -0.584 0.000 1.157 3 H CB 2.298 31.857 29.762 -0.339 0.000 1.789 3 H HN 0.370 nan 8.280 nan 0.000 0.547 4 I N 3.404 123.797 120.570 -0.294 0.000 2.315 4 I HA 0.072 4.244 4.170 0.003 0.000 0.291 4 I C -0.142 175.931 176.117 -0.074 0.000 1.006 4 I CA -0.515 60.671 61.300 -0.189 0.000 1.265 4 I CB 1.097 39.077 38.000 -0.033 0.000 1.387 4 I HN 0.263 nan 8.210 nan 0.000 0.475 5 L N 8.569 129.762 121.223 -0.051 0.000 2.318 5 L HA 0.449 4.790 4.340 0.003 0.000 0.277 5 L C -0.023 176.933 176.870 0.144 0.000 1.008 5 L CA -0.314 54.551 54.840 0.042 0.000 0.846 5 L CB 0.629 42.715 42.059 0.044 0.000 1.220 5 L HN 0.469 nan 8.230 nan 0.000 0.423 6 R N 3.393 123.980 120.500 0.146 0.000 2.490 6 R HA 0.415 4.756 4.340 0.003 0.000 0.278 6 R C -0.600 175.828 176.300 0.214 0.000 1.069 6 R CA -1.081 55.120 56.100 0.168 0.000 1.080 6 R CB 0.911 31.264 30.300 0.089 0.000 1.030 6 R HN 0.543 nan 8.270 nan 0.000 0.491 7 L N 3.252 124.567 121.223 0.154 0.000 2.540 7 L HA -0.076 4.266 4.340 0.003 0.000 0.276 7 L C 0.101 176.888 176.870 -0.139 0.000 1.212 7 L CA 0.902 55.619 54.840 -0.205 0.000 0.893 7 L CB -0.181 41.695 42.059 -0.306 0.000 1.138 7 L HN 0.692 nan 8.230 nan 0.000 0.491 8 E N 1.865 121.955 120.200 -0.183 0.000 2.596 8 E HA -0.172 4.180 4.350 0.003 0.000 0.272 8 E C -0.534 176.058 176.600 -0.013 0.000 1.039 8 E CA 0.992 57.340 56.400 -0.087 0.000 0.804 8 E CB -1.843 27.806 29.700 -0.086 0.000 1.373 8 E HN 0.845 nan 8.360 nan 0.000 0.404 9 S N -2.260 113.458 115.700 0.029 0.000 2.638 9 S HA 0.792 5.263 4.470 0.003 0.000 0.274 9 S C -0.214 174.425 174.600 0.066 0.000 1.157 9 S CA -0.548 57.679 58.200 0.045 0.000 0.826 9 S CB 2.873 66.102 63.200 0.048 0.000 1.139 9 S HN -0.047 nan 8.310 nan 0.000 0.474 10 T N 1.119 115.701 114.554 0.047 0.000 2.841 10 T HA 0.708 5.060 4.350 0.003 0.000 0.283 10 T C -1.070 173.639 174.700 0.014 0.000 1.000 10 T CA -0.557 61.568 62.100 0.040 0.000 0.977 10 T CB 1.491 70.378 68.868 0.032 0.000 0.979 10 T HN 0.659 nan 8.240 nan 0.000 0.446 11 V N 2.798 122.705 119.914 -0.012 0.000 2.656 11 V HA 0.388 4.509 4.120 0.003 0.000 0.307 11 V C -0.601 175.422 176.094 -0.119 0.000 1.051 11 V CA -1.023 61.240 62.300 -0.062 0.000 0.893 11 V CB 2.155 33.923 31.823 -0.091 0.000 0.999 11 V HN 0.844 nan 8.190 nan 0.000 0.426 12 D N 3.326 123.662 120.400 -0.107 0.000 2.313 12 D HA 0.473 5.115 4.640 0.003 0.000 0.247 12 D C -0.053 176.113 176.300 -0.223 0.000 1.094 12 D CA -0.055 53.877 54.000 -0.114 0.000 0.925 12 D CB 1.641 42.413 40.800 -0.047 0.000 1.188 12 D HN 0.275 nan 8.370 nan 0.000 0.430 13 L N 0.614 121.727 121.223 -0.184 0.000 2.416 13 L HA 0.147 4.489 4.340 0.003 0.000 0.262 13 L C 1.748 178.623 176.870 0.009 0.000 1.093 13 L CA -0.575 54.153 54.840 -0.187 0.000 0.801 13 L CB 0.850 42.847 42.059 -0.103 0.000 1.191 13 L HN 0.311 nan 8.230 nan 0.000 0.459 14 S N -0.055 115.723 115.700 0.131 0.000 2.399 14 S HA -0.116 4.356 4.470 0.003 0.000 0.231 14 S C 0.188 174.834 174.600 0.077 0.000 1.022 14 S CA 1.175 59.448 58.200 0.122 0.000 0.983 14 S CB -0.243 63.039 63.200 0.136 0.000 0.803 14 S HN 0.781 nan 8.310 nan 0.000 0.480 15 E N -0.854 119.391 120.200 0.075 0.000 2.429 15 E HA 0.412 4.764 4.350 0.003 0.000 0.280 15 E C -3.505 173.136 176.600 0.068 0.000 1.068 15 E CA -2.330 54.108 56.400 0.064 0.000 0.837 15 E CB 0.323 30.066 29.700 0.070 0.000 1.357 15 E HN -0.192 nan 8.360 nan 0.000 0.455 16 P HA 0.023 nan 4.420 nan 0.000 0.265 16 P C -0.734 176.630 177.300 0.107 0.000 1.193 16 P CA -0.360 62.782 63.100 0.069 0.000 0.765 16 P CB 0.272 32.007 31.700 0.059 0.000 0.823 17 L N 4.327 125.618 121.223 0.113 0.000 2.513 17 L HA 0.044 4.386 4.340 0.003 0.000 0.272 17 L C 0.444 177.434 176.870 0.199 0.000 1.187 17 L CA 0.716 55.654 54.840 0.163 0.000 0.895 17 L CB -0.322 41.808 42.059 0.118 0.000 1.147 17 L HN 0.284 nan 8.230 nan 0.000 0.483 18 K N 3.210 123.794 120.400 0.307 0.000 2.102 18 K HA 0.232 4.553 4.320 0.003 0.000 0.244 18 K C -0.437 176.322 176.600 0.264 0.000 1.021 18 K CA -0.923 55.498 56.287 0.224 0.000 0.913 18 K CB 0.321 32.878 32.500 0.095 0.000 1.062 18 K HN 0.541 nan 8.250 nan 0.000 0.485 19 D N 2.094 122.586 120.400 0.154 0.000 2.583 19 D HA -0.068 4.574 4.640 0.003 0.000 0.232 19 D C 0.090 176.511 176.300 0.203 0.000 1.128 19 D CA 1.002 55.078 54.000 0.127 0.000 0.859 19 D CB 0.011 40.850 40.800 0.066 0.000 1.169 19 D HN 0.473 nan 8.370 nan 0.000 0.481 20 N N 0.313 119.096 118.700 0.139 0.000 2.782 20 N HA -0.126 4.616 4.740 0.003 0.000 0.251 20 N C 0.405 176.152 175.510 0.394 0.000 1.101 20 N CA 1.056 54.221 53.050 0.190 0.000 0.764 20 N CB -1.331 37.292 38.487 0.226 0.000 1.122 20 N HN 0.554 nan 8.380 nan 0.000 0.561 21 G N 0.118 109.086 108.800 0.280 0.000 2.594 21 G HA2 0.511 4.473 3.960 0.003 0.000 0.243 21 G HA3 0.511 4.473 3.960 0.003 0.000 0.243 21 G C 0.229 175.125 174.900 -0.006 0.000 1.229 21 G CA -0.270 44.791 45.100 -0.064 0.000 0.843 21 G HN 0.275 nan 8.290 nan 0.000 0.578 22 I N 0.575 121.009 120.570 -0.227 0.000 2.498 22 I HA 0.368 4.540 4.170 0.003 0.000 0.290 22 I C -0.454 175.566 176.117 -0.162 0.000 1.032 22 I CA -0.499 60.722 61.300 -0.131 0.000 1.073 22 I CB 2.169 40.026 38.000 -0.239 0.000 1.251 22 I HN 0.187 nan 8.210 nan 0.000 0.426 23 I N 6.478 126.991 120.570 -0.095 0.000 2.418 23 I HA 0.412 4.584 4.170 0.003 0.000 0.287 23 I C -0.768 175.260 176.117 -0.149 0.000 1.008 23 I CA -0.882 60.317 61.300 -0.169 0.000 1.104 23 I CB 2.075 39.965 38.000 -0.183 0.000 1.264 23 I HN 0.162 nan 8.210 nan 0.000 0.438 24 V N 6.741 126.532 119.914 -0.205 0.000 2.384 24 V HA 0.384 4.506 4.120 0.003 0.000 0.287 24 V C -0.536 175.420 176.094 -0.230 0.000 1.020 24 V CA -0.504 61.737 62.300 -0.097 0.000 0.850 24 V CB 1.328 33.161 31.823 0.017 0.000 0.987 24 V HN 0.379 nan 8.190 nan 0.000 0.436 25 F N 3.354 123.252 119.950 -0.087 0.000 2.391 25 F HA 0.512 5.040 4.527 0.003 0.000 0.359 25 F C 0.647 176.332 175.800 -0.191 0.000 1.122 25 F CA -0.173 57.736 58.000 -0.151 0.000 1.120 25 F CB 1.157 40.049 39.000 -0.179 0.000 1.142 25 F HN 0.414 nan 8.300 nan 0.000 0.483 26 Q N 2.072 121.848 119.800 -0.040 0.000 2.316 26 Q HA 0.487 4.829 4.340 0.003 0.000 0.264 26 Q C -0.718 175.187 176.000 -0.159 0.000 0.987 26 Q CA -0.785 54.965 55.803 -0.087 0.000 0.852 26 Q CB 2.468 31.209 28.738 0.005 0.000 1.287 26 Q HN 0.631 nan 8.270 nan 0.000 0.448 27 S N 0.792 116.339 115.700 -0.254 0.000 2.532 27 S HA 0.234 4.706 4.470 0.003 0.000 0.301 27 S C -0.204 174.329 174.600 -0.112 0.000 1.083 27 S CA -0.678 57.374 58.200 -0.246 0.000 1.025 27 S CB 1.004 63.882 63.200 -0.536 0.000 1.056 27 S HN 0.744 nan 8.310 nan 0.000 0.494 28 D N 2.527 122.904 120.400 -0.038 0.000 2.368 28 D HA 0.208 4.850 4.640 0.003 0.000 0.218 28 D C 0.098 176.402 176.300 0.007 0.000 1.112 28 D CA -0.023 53.973 54.000 -0.007 0.000 0.834 28 D CB -0.029 40.779 40.800 0.015 0.000 0.953 28 D HN 0.485 nan 8.370 nan 0.000 0.505 29 K N -0.179 120.227 120.400 0.011 0.000 2.546 29 K HA 0.479 4.800 4.320 0.003 0.000 0.264 29 K C -2.337 174.309 176.600 0.076 0.000 0.937 29 K CA -0.998 55.313 56.287 0.040 0.000 0.833 29 K CB 1.863 34.396 32.500 0.055 0.000 1.378 29 K HN 0.005 nan 8.250 nan 0.000 0.432 30 L N 2.786 124.033 121.223 0.040 0.000 2.406 30 L HA 0.530 4.872 4.340 0.003 0.000 0.272 30 L C -1.973 174.875 176.870 -0.037 0.000 0.980 30 L CA 0.033 54.877 54.840 0.006 0.000 0.831 30 L CB 1.924 43.961 42.059 -0.037 0.000 1.253 30 L HN 0.741 nan 8.230 nan 0.000 0.406 31 D N 4.266 124.613 120.400 -0.087 0.000 2.330 31 D HA 0.267 4.909 4.640 0.003 0.000 0.249 31 D C 0.227 176.442 176.300 -0.142 0.000 1.306 31 D CA -0.192 53.754 54.000 -0.090 0.000 0.956 31 D CB 0.780 41.541 40.800 -0.066 0.000 1.261 31 D HN 0.610 nan 8.370 nan 0.000 0.544 32 L N 1.508 122.658 121.223 -0.121 0.000 2.599 32 L HA 0.139 4.481 4.340 0.003 0.000 0.230 32 L C 0.767 177.577 176.870 -0.100 0.000 1.141 32 L CA 0.306 55.070 54.840 -0.127 0.000 0.877 32 L CB -0.068 41.946 42.059 -0.075 0.000 1.009 32 L HN 0.248 nan 8.230 nan 0.000 0.447 33 E N 1.132 121.282 120.200 -0.083 0.000 2.360 33 E HA 0.172 4.524 4.350 0.003 0.000 0.269 33 E C -2.076 174.474 176.600 -0.084 0.000 1.022 33 E CA -2.005 54.354 56.400 -0.068 0.000 0.887 33 E CB 0.214 29.883 29.700 -0.052 0.000 0.990 33 E HN -0.037 nan 8.360 nan 0.000 0.426 34 P HA -0.047 nan 4.420 nan 0.000 0.269 34 P C -0.164 177.090 177.300 -0.076 0.000 1.215 34 P CA 0.023 63.073 63.100 -0.083 0.000 0.780 34 P CB 0.518 32.176 31.700 -0.070 0.000 0.898 35 S N 3.053 118.703 115.700 -0.083 0.000 2.525 35 S HA 0.073 4.545 4.470 0.003 0.000 0.285 35 S C -1.290 173.275 174.600 -0.057 0.000 1.283 35 S CA -0.857 57.299 58.200 -0.073 0.000 1.072 35 S CB -0.504 62.648 63.200 -0.079 0.000 0.867 35 S HN 0.252 nan 8.310 nan 0.000 0.492 36 P HA -0.076 nan 4.420 nan 0.000 0.216 36 P C -0.495 176.783 177.300 -0.038 0.000 1.153 36 P CA 1.276 64.352 63.100 -0.040 0.000 0.858 36 P CB 0.038 31.717 31.700 -0.034 0.000 0.789 37 N N -1.348 117.328 118.700 -0.040 0.000 2.417 37 N HA 0.354 5.096 4.740 0.003 0.000 0.300 37 N C 0.263 175.747 175.510 -0.043 0.000 1.102 37 N CA -0.552 52.475 53.050 -0.037 0.000 0.886 37 N CB 1.415 39.882 38.487 -0.034 0.000 1.203 37 N HN -0.126 nan 8.380 nan 0.000 0.496 38 L N 1.048 122.248 121.223 -0.039 0.000 2.701 38 L HA 0.360 4.702 4.340 0.003 0.000 0.238 38 L C 1.184 178.031 176.870 -0.038 0.000 1.106 38 L CA -0.096 54.719 54.840 -0.042 0.000 0.898 38 L CB -0.341 41.695 42.059 -0.039 0.000 1.188 38 L HN 0.840 nan 8.230 nan 0.000 0.508 39 G N 1.693 110.472 108.800 -0.034 0.000 2.692 39 G HA2 -0.264 3.698 3.960 0.003 0.000 0.248 39 G HA3 -0.264 3.698 3.960 0.003 0.000 0.248 39 G C -1.582 173.301 174.900 -0.028 0.000 1.340 39 G CA -0.068 45.013 45.100 -0.031 0.000 0.896 39 G HN 0.165 nan 8.290 nan 0.000 0.570 40 P HA -0.093 nan 4.420 nan 0.000 0.222 40 P C 1.793 179.078 177.300 -0.024 0.000 1.147 40 P CA 2.689 65.775 63.100 -0.023 0.000 0.790 40 P CB -0.326 31.361 31.700 -0.021 0.000 0.780 41 T N -4.687 109.851 114.554 -0.027 0.000 3.014 41 T HA 0.201 4.553 4.350 0.003 0.000 0.263 41 T C 1.746 176.429 174.700 -0.029 0.000 1.078 41 T CA 0.941 63.024 62.100 -0.027 0.000 1.135 41 T CB -1.183 67.667 68.868 -0.029 0.000 0.895 41 T HN 0.225 nan 8.240 nan 0.000 0.480 42 G N 1.457 110.239 108.800 -0.031 0.000 2.155 42 G HA2 -0.176 3.785 3.960 0.003 0.000 0.257 42 G HA3 -0.176 3.785 3.960 0.003 0.000 0.257 42 G C -0.026 174.853 174.900 -0.036 0.000 0.983 42 G CA 0.275 45.356 45.100 -0.032 0.000 0.676 42 G HN 0.599 nan 8.290 nan 0.000 0.528 43 I N 0.814 121.360 120.570 -0.039 0.000 2.447 43 I HA 0.289 4.461 4.170 0.003 0.000 0.287 43 I C -0.599 175.486 176.117 -0.054 0.000 1.023 43 I CA -1.471 59.802 61.300 -0.045 0.000 1.083 43 I CB 1.665 39.641 38.000 -0.040 0.000 1.245 43 I HN 0.015 nan 8.210 nan 0.000 0.434 44 D N 6.085 126.447 120.400 -0.064 0.000 2.348 44 D HA 0.058 4.700 4.640 0.003 0.000 0.259 44 D C -0.471 175.775 176.300 -0.090 0.000 1.296 44 D CA 0.486 54.438 54.000 -0.080 0.000 0.931 44 D CB 0.178 40.925 40.800 -0.090 0.000 1.067 44 D HN 0.489 nan 8.370 nan 0.000 0.503 45 N N 2.143 120.793 118.700 -0.084 0.000 2.454 45 N HA 0.282 5.024 4.740 0.003 0.000 0.291 45 N C -1.799 173.661 175.510 -0.084 0.000 1.079 45 N CA -0.481 52.522 53.050 -0.079 0.000 0.893 45 N CB 1.566 40.030 38.487 -0.039 0.000 1.512 45 N HN -0.032 nan 8.380 nan 0.000 0.497 46 T N 2.402 116.891 114.554 -0.108 0.000 2.824 46 T HA 0.616 4.968 4.350 0.003 0.000 0.282 46 T C -0.909 173.748 174.700 -0.073 0.000 0.993 46 T CA -0.673 61.370 62.100 -0.096 0.000 0.967 46 T CB 0.555 69.349 68.868 -0.123 0.000 0.960 46 T HN 0.762 nan 8.240 nan 0.000 0.441 47 N N -0.110 118.567 118.700 -0.038 0.000 2.416 47 N HA 0.729 5.471 4.740 0.003 0.000 0.276 47 N C -1.205 174.279 175.510 -0.044 0.000 1.261 47 N CA -1.049 51.924 53.050 -0.128 0.000 0.790 47 N CB 1.557 39.829 38.487 -0.359 0.000 1.554 47 N HN 0.458 nan 8.380 nan 0.000 0.481 48 V N -1.925 117.869 119.914 -0.200 0.000 2.769 48 V HA 0.772 4.894 4.120 0.003 0.000 0.312 48 V C -1.097 174.839 176.094 -0.262 0.000 1.061 48 V CA -0.716 61.425 62.300 -0.264 0.000 0.931 48 V CB 1.376 32.759 31.823 -0.734 0.000 1.010 48 V HN 0.855 nan 8.190 nan 0.000 0.433 49 N N 2.516 121.148 118.700 -0.113 0.000 2.242 49 N HA 0.786 5.528 4.740 0.003 0.000 0.292 49 N C -1.667 173.872 175.510 0.048 0.000 1.125 49 N CA -0.524 52.511 53.050 -0.025 0.000 0.783 49 N CB 2.066 40.586 38.487 0.056 0.000 1.558 49 N HN 0.643 nan 8.380 nan 0.000 0.472 50 L N 1.842 123.079 121.223 0.022 0.000 2.287 50 L HA 0.587 4.929 4.340 0.003 0.000 0.287 50 L C -0.777 176.126 176.870 0.056 0.000 1.022 50 L CA -0.306 54.553 54.840 0.032 0.000 0.814 50 L CB 0.817 42.838 42.059 -0.063 0.000 1.217 50 L HN 0.521 nan 8.230 nan 0.000 0.420 51 I N 3.114 123.720 120.570 0.061 0.000 2.603 51 I HA 0.465 4.636 4.170 0.003 0.000 0.300 51 I C -0.210 175.941 176.117 0.057 0.000 1.017 51 I CA -0.898 60.441 61.300 0.065 0.000 1.098 51 I CB 1.966 39.998 38.000 0.054 0.000 1.279 51 I HN 0.650 nan 8.210 nan 0.000 0.437 52 N N 3.926 122.662 118.700 0.060 0.000 2.491 52 N HA 0.367 5.109 4.740 0.003 0.000 0.279 52 N C 0.699 176.218 175.510 0.014 0.000 1.236 52 N CA -0.444 52.635 53.050 0.050 0.000 0.982 52 N CB 0.604 39.131 38.487 0.067 0.000 1.194 52 N HN 0.635 nan 8.380 nan 0.000 0.582 53 A N -0.495 122.330 122.820 0.009 0.000 2.024 53 A HA -0.180 4.142 4.320 0.003 0.000 0.220 53 A C 1.331 178.884 177.584 -0.051 0.000 1.164 53 A CA 1.446 53.474 52.037 -0.015 0.000 0.643 53 A CB -0.721 18.276 19.000 -0.004 0.000 0.806 53 A HN 0.773 nan 8.150 nan 0.000 0.451 54 K N -1.659 118.710 120.400 -0.051 0.000 2.493 54 K HA 0.383 4.705 4.320 0.003 0.000 0.207 54 K C 0.852 177.315 176.600 -0.228 0.000 1.033 54 K CA 0.556 56.776 56.287 -0.112 0.000 1.161 54 K CB -0.205 32.269 32.500 -0.043 0.000 0.873 54 K HN 0.770 nan 8.250 nan 0.000 0.491 55 G N 1.376 110.065 108.800 -0.186 0.000 2.176 55 G HA2 -0.204 3.757 3.960 0.003 0.000 0.253 55 G HA3 -0.204 3.757 3.960 0.003 0.000 0.253 55 G C -0.546 174.404 174.900 0.084 0.000 0.979 55 G CA 0.104 45.086 45.100 -0.197 0.000 0.641 55 G HN 0.497 nan 8.290 nan 0.000 0.530 56 D N 0.439 120.900 120.400 0.102 0.000 2.389 56 D HA 0.392 5.034 4.640 0.003 0.000 0.247 56 D C 0.564 176.943 176.300 0.132 0.000 1.128 56 D CA -0.059 54.033 54.000 0.152 0.000 0.884 56 D CB 1.912 42.791 40.800 0.132 0.000 1.194 56 D HN 0.083 nan 8.370 nan 0.000 0.441 57 V N 4.155 124.154 119.914 0.143 0.000 2.356 57 V HA 0.021 4.142 4.120 0.003 0.000 0.258 57 V C 1.692 177.876 176.094 0.151 0.000 1.065 57 V CA -0.175 62.206 62.300 0.136 0.000 0.935 57 V CB 0.402 32.311 31.823 0.143 0.000 1.061 57 V HN 0.463 nan 8.190 nan 0.000 0.484 58 L N 4.429 125.744 121.223 0.153 0.000 2.046 58 L HA 0.006 4.347 4.340 0.003 0.000 0.208 58 L C 0.601 177.612 176.870 0.235 0.000 1.077 58 L CA 1.443 56.416 54.840 0.221 0.000 0.747 58 L CB -0.076 42.136 42.059 0.255 0.000 0.896 58 L HN 0.481 nan 8.230 nan 0.000 0.432 59 L N -1.210 120.060 121.223 0.079 0.000 2.505 59 L HA 0.383 4.725 4.340 0.003 0.000 0.266 59 L C -0.966 175.892 176.870 -0.019 0.000 0.954 59 L CA -0.429 54.373 54.840 -0.063 0.000 0.852 59 L CB 1.560 43.419 42.059 -0.334 0.000 1.282 59 L HN -0.007 nan 8.230 nan 0.000 0.403 60 H N 4.988 124.003 119.070 -0.091 0.000 2.481 60 H HA 0.731 5.289 4.556 0.003 0.000 0.333 60 H C -1.313 174.014 175.328 -0.001 0.000 1.066 60 H CA -0.535 55.493 56.048 -0.033 0.000 1.209 60 H CB 1.254 31.018 29.762 0.003 0.000 1.445 60 H HN 0.625 nan 8.280 nan 0.000 0.488 61 I N 5.514 125.882 120.570 -0.337 0.000 2.420 61 I HA 0.361 4.533 4.170 0.003 0.000 0.282 61 I C 0.326 176.268 176.117 -0.292 0.000 1.019 61 I CA -0.575 60.648 61.300 -0.129 0.000 1.130 61 I CB 1.594 39.593 38.000 -0.002 0.000 1.262 61 I HN 0.756 nan 8.210 nan 0.000 0.454 62 G N 6.291 114.958 108.800 -0.223 0.000 2.400 62 G HA2 0.736 4.698 3.960 0.003 0.000 0.333 62 G HA3 0.736 4.698 3.960 0.003 0.000 0.333 62 G C -0.960 173.858 174.900 -0.137 0.000 1.143 62 G CA -0.418 44.584 45.100 -0.164 0.000 0.914 62 G HN 0.353 nan 8.290 nan 0.000 0.480 63 I N 1.596 122.057 120.570 -0.182 0.000 2.355 63 I HA 0.384 4.555 4.170 0.003 0.000 0.288 63 I C -0.069 175.880 176.117 -0.279 0.000 0.999 63 I CA -0.731 60.372 61.300 -0.329 0.000 1.163 63 I CB 1.670 39.470 38.000 -0.333 0.000 1.316 63 I HN 0.161 nan 8.210 nan 0.000 0.454 64 R N 6.520 126.843 120.500 -0.295 0.000 2.423 64 R HA 0.361 4.703 4.340 0.003 0.000 0.293 64 R C 0.881 177.059 176.300 -0.204 0.000 1.196 64 R CA -0.376 55.600 56.100 -0.206 0.000 1.262 64 R CB 0.556 30.758 30.300 -0.164 0.000 1.116 64 R HN 0.552 nan 8.270 nan 0.000 0.566 65 R N 0.408 120.793 120.500 -0.191 0.000 2.237 65 R HA 0.018 4.360 4.340 0.003 0.000 0.219 65 R C 1.276 177.506 176.300 -0.117 0.000 1.080 65 R CA 0.855 56.858 56.100 -0.163 0.000 0.995 65 R CB 0.282 30.486 30.300 -0.160 0.000 0.875 65 R HN 0.106 nan 8.270 nan 0.000 0.462 66 R N 0.216 120.654 120.500 -0.104 0.000 2.312 66 R HA 0.052 4.394 4.340 0.003 0.000 0.205 66 R C 0.489 176.746 176.300 -0.071 0.000 0.904 66 R CA 0.613 56.666 56.100 -0.078 0.000 1.052 66 R CB 0.543 30.803 30.300 -0.068 0.000 1.014 66 R HN 0.335 nan 8.270 nan 0.000 0.503 67 E N 0.129 120.278 120.200 -0.086 0.000 2.562 67 E HA 0.034 4.385 4.350 0.003 0.000 0.214 67 E C -0.530 176.021 176.600 -0.081 0.000 0.979 67 E CA -0.300 56.054 56.400 -0.076 0.000 1.002 67 E CB 0.167 29.820 29.700 -0.078 0.000 1.048 67 E HN 0.017 nan 8.360 nan 0.000 0.488 68 N N 1.510 120.152 118.700 -0.097 0.000 2.667 68 N HA -0.250 4.491 4.740 0.003 0.000 0.263 68 N C -1.453 173.995 175.510 -0.104 0.000 1.038 68 N CA 0.956 53.950 53.050 -0.093 0.000 0.749 68 N CB -0.936 37.521 38.487 -0.051 0.000 0.892 68 N HN 0.315 nan 8.380 nan 0.000 0.546 69 A N 0.356 123.066 122.820 -0.182 0.000 2.549 69 A HA 0.590 4.912 4.320 0.003 0.000 0.291 69 A C -1.203 176.179 177.584 -0.337 0.000 1.034 69 A CA -0.796 51.135 52.037 -0.177 0.000 0.655 69 A CB 0.305 19.245 19.000 -0.100 0.000 1.299 69 A HN 0.154 nan 8.150 nan 0.000 0.427 70 F N 0.175 119.965 119.950 -0.266 0.000 2.377 70 F HA 0.609 5.138 4.527 0.003 0.000 0.328 70 F C 0.384 175.793 175.800 -0.653 0.000 1.094 70 F CA -0.259 57.460 58.000 -0.469 0.000 1.093 70 F CB 2.059 40.688 39.000 -0.618 0.000 1.214 70 F HN 0.295 nan 8.300 nan 0.000 0.518 71 V N 3.705 123.337 119.914 -0.471 0.000 2.483 71 V HA 0.379 4.501 4.120 0.003 0.000 0.297 71 V C -0.886 174.977 176.094 -0.385 0.000 1.027 71 V CA -0.835 61.239 62.300 -0.375 0.000 0.855 71 V CB 1.158 32.913 31.823 -0.113 0.000 0.995 71 V HN 0.420 nan 8.190 nan 0.000 0.424 72 F N 3.698 123.681 119.950 0.054 0.000 2.450 72 F HA 0.735 5.264 4.527 0.003 0.000 0.332 72 F C 0.435 176.292 175.800 0.095 0.000 1.093 72 F CA -0.558 57.435 58.000 -0.011 0.000 1.003 72 F CB 1.650 40.591 39.000 -0.098 0.000 1.151 72 F HN 0.482 nan 8.300 nan 0.000 0.474 73 N N -0.352 118.474 118.700 0.211 0.000 3.308 73 N HA 0.504 5.246 4.740 0.003 0.000 0.276 73 N C -1.845 173.802 175.510 0.228 0.000 1.533 73 N CA -0.527 52.679 53.050 0.260 0.000 0.878 73 N CB 2.176 40.726 38.487 0.106 0.000 1.566 73 N HN 0.432 nan 8.380 nan 0.000 0.546 74 S N 0.169 116.017 115.700 0.247 0.000 2.549 74 S HA 0.728 5.200 4.470 0.003 0.000 0.280 74 S C -0.921 173.756 174.600 0.129 0.000 1.109 74 S CA -0.490 57.842 58.200 0.220 0.000 0.905 74 S CB 1.256 64.635 63.200 0.297 0.000 1.081 74 S HN 0.390 nan 8.310 nan 0.000 0.477 75 I N 2.614 123.251 120.570 0.112 0.000 2.517 75 I HA 0.311 4.483 4.170 0.003 0.000 0.280 75 I C -2.830 173.346 176.117 0.098 0.000 1.061 75 I CA -2.128 59.216 61.300 0.074 0.000 1.091 75 I CB 1.982 40.003 38.000 0.035 0.000 1.205 75 I HN 0.286 nan 8.210 nan 0.000 0.459 76 P HA -0.073 nan 4.420 nan 0.000 0.268 76 P C -0.707 176.663 177.300 0.117 0.000 1.205 76 P CA 0.020 63.185 63.100 0.108 0.000 0.771 76 P CB 0.282 32.029 31.700 0.079 0.000 0.858 77 Y N 2.848 123.171 120.300 0.038 0.000 2.721 77 Y HA 0.200 4.751 4.550 0.002 0.000 0.329 77 Y C 1.713 177.627 175.900 0.024 0.000 1.211 77 Y CA 1.809 59.928 58.100 0.031 0.000 1.512 77 Y CB -0.565 37.914 38.460 0.031 0.000 1.249 77 Y HN 0.806 nan 8.280 nan 0.000 0.549 78 G N 3.732 112.131 108.800 -0.667 0.000 2.184 78 G HA2 -0.274 3.687 3.960 0.003 0.000 0.264 78 G HA3 -0.274 3.687 3.960 0.003 0.000 0.264 78 G C 0.220 174.993 174.900 -0.212 0.000 0.975 78 G CA 0.519 45.311 45.100 -0.513 0.000 0.642 78 G HN 0.623 nan 8.290 nan 0.000 0.536 79 E N -0.123 120.004 120.200 -0.122 0.000 2.390 79 E HA 0.642 4.994 4.350 0.003 0.000 0.249 79 E C 0.356 176.929 176.600 -0.045 0.000 0.981 79 E CA -0.232 56.132 56.400 -0.059 0.000 0.860 79 E CB 1.121 30.809 29.700 -0.019 0.000 1.278 79 E HN 0.428 nan 8.360 nan 0.000 0.416 80 S N 0.133 115.817 115.700 -0.027 0.000 2.616 80 S HA 0.340 4.812 4.470 0.003 0.000 0.277 80 S C 0.201 174.794 174.600 -0.012 0.000 1.234 80 S CA -1.075 57.110 58.200 -0.025 0.000 1.028 80 S CB 0.900 64.087 63.200 -0.021 0.000 0.988 80 S HN 0.533 nan 8.310 nan 0.000 0.522 81 R N 1.189 121.675 120.500 -0.023 0.000 2.784 81 R HA 0.444 4.786 4.340 0.003 0.000 0.266 81 R C 0.714 177.021 176.300 0.011 0.000 1.044 81 R CA -0.260 55.831 56.100 -0.016 0.000 1.151 81 R CB -0.466 29.793 30.300 -0.067 0.000 1.037 81 R HN 0.733 nan 8.270 nan 0.000 0.478 82 G N 0.983 109.808 108.800 0.042 0.000 2.509 82 G HA2 0.342 4.304 3.960 0.003 0.000 0.269 82 G HA3 0.342 4.304 3.960 0.003 0.000 0.269 82 G C -2.144 172.793 174.900 0.061 0.000 1.416 82 G CA -1.304 43.831 45.100 0.057 0.000 1.052 82 G HN 0.625 nan 8.290 nan 0.000 0.542 83 P HA 0.157 nan 4.420 nan 0.000 0.271 83 P C -0.532 176.836 177.300 0.113 0.000 1.216 83 P CA 0.139 63.284 63.100 0.076 0.000 0.776 83 P CB 1.106 32.848 31.700 0.071 0.000 0.881 84 E N 1.900 122.155 120.200 0.091 0.000 2.343 84 E HA 0.207 4.558 4.350 0.003 0.000 0.269 84 E C -0.165 176.523 176.600 0.146 0.000 1.047 84 E CA -0.316 56.150 56.400 0.110 0.000 0.874 84 E CB 0.844 30.573 29.700 0.048 0.000 1.033 84 E HN 0.446 nan 8.360 nan 0.000 0.409 85 E N 2.258 122.582 120.200 0.206 0.000 2.191 85 E HA 0.320 4.672 4.350 0.003 0.000 0.263 85 E C -0.691 175.956 176.600 0.078 0.000 0.881 85 E CA -0.477 56.064 56.400 0.235 0.000 0.757 85 E CB 1.722 31.708 29.700 0.476 0.000 1.147 85 E HN 0.251 nan 8.360 nan 0.000 0.414 86 R N 2.395 122.895 120.500 -0.000 0.000 2.873 86 R HA 0.727 5.069 4.340 0.003 0.000 0.264 86 R C -0.136 176.110 176.300 -0.091 0.000 1.026 86 R CA -0.851 55.184 56.100 -0.109 0.000 1.002 86 R CB 1.755 32.017 30.300 -0.064 0.000 1.174 86 R HN 0.538 nan 8.270 nan 0.000 0.488 87 I N -2.675 117.845 120.570 -0.084 0.000 3.006 87 I HA 0.558 4.730 4.170 0.003 0.000 0.306 87 I C -2.931 173.229 176.117 0.071 0.000 1.250 87 I CA -3.148 58.165 61.300 0.022 0.000 0.996 87 I CB 2.673 40.705 38.000 0.054 0.000 1.261 87 I HN 0.277 nan 8.210 nan 0.000 0.442 88 P HA 0.142 nan 4.420 nan 0.000 0.272 88 P C 0.097 177.487 177.300 0.151 0.000 1.223 88 P CA -0.321 62.826 63.100 0.078 0.000 0.784 88 P CB 0.879 32.620 31.700 0.068 0.000 0.923 89 L N 2.161 123.410 121.223 0.044 0.000 2.253 89 L HA 0.178 4.520 4.340 0.003 0.000 0.205 89 L C 0.883 177.812 176.870 0.099 0.000 1.078 89 L CA 1.111 55.946 54.840 -0.008 0.000 0.805 89 L CB -0.783 41.114 42.059 -0.270 0.000 0.963 89 L HN 0.332 nan 8.230 nan 0.000 0.459 90 E N -0.378 119.857 120.200 0.057 0.000 2.452 90 E HA 0.249 4.601 4.350 0.003 0.000 0.261 90 E C 0.921 177.572 176.600 0.085 0.000 0.987 90 E CA 0.838 57.278 56.400 0.067 0.000 0.926 90 E CB 0.020 29.744 29.700 0.040 0.000 0.934 90 E HN 0.529 nan 8.360 nan 0.000 0.452 91 G N 2.699 111.552 108.800 0.088 0.000 2.159 91 G HA2 -0.341 3.621 3.960 0.003 0.000 0.256 91 G HA3 -0.341 3.621 3.960 0.003 0.000 0.256 91 G C 0.769 175.708 174.900 0.066 0.000 0.977 91 G CA 0.960 46.104 45.100 0.075 0.000 0.652 91 G HN 0.700 nan 8.290 nan 0.000 0.531 92 T N -2.692 111.905 114.554 0.073 0.000 3.053 92 T HA 0.550 4.902 4.350 0.003 0.000 0.236 92 T C 1.384 176.039 174.700 -0.074 0.000 0.996 92 T CA 0.802 62.882 62.100 -0.034 0.000 1.185 92 T CB 0.137 68.964 68.868 -0.069 0.000 0.892 92 T HN 0.177 nan 8.240 nan 0.000 0.432 93 F N 1.731 121.767 119.950 0.143 0.000 2.139 93 F HA 0.607 5.136 4.527 0.003 0.000 0.273 93 F C 2.243 178.088 175.800 0.075 0.000 1.058 93 F CA 0.423 58.490 58.000 0.112 0.000 1.149 93 F CB -0.315 38.768 39.000 0.139 0.000 1.739 93 F HN 0.499 nan 8.300 nan 0.000 0.536 94 G N -0.465 108.523 108.800 0.314 0.000 2.313 94 G HA2 -0.217 3.745 3.960 0.003 0.000 0.215 94 G HA3 -0.217 3.745 3.960 0.003 0.000 0.215 94 G C 0.173 175.143 174.900 0.117 0.000 1.023 94 G CA 0.054 45.255 45.100 0.169 0.000 0.626 94 G HN 0.480 nan 8.290 nan 0.000 0.503 95 D N 1.589 122.059 120.400 0.116 0.000 3.071 95 D HA 0.436 5.078 4.640 0.003 0.000 0.259 95 D C 0.918 177.266 176.300 0.080 0.000 1.331 95 D CA 0.508 54.558 54.000 0.084 0.000 0.861 95 D CB -0.083 40.760 40.800 0.073 0.000 1.059 95 D HN 0.982 nan 8.370 nan 0.000 0.486 96 R N -1.684 118.865 120.500 0.081 0.000 3.176 96 R HA 0.214 4.556 4.340 0.003 0.000 0.284 96 R C -0.641 175.694 176.300 0.058 0.000 0.985 96 R CA -0.827 55.313 56.100 0.066 0.000 0.853 96 R CB 0.525 30.866 30.300 0.067 0.000 1.309 96 R HN -0.052 nan 8.270 nan 0.000 0.528 97 R N -0.074 120.450 120.500 0.040 0.000 2.437 97 R HA 0.215 4.557 4.340 0.003 0.000 0.257 97 R C -0.768 175.541 176.300 0.016 0.000 0.927 97 R CA -0.022 56.094 56.100 0.028 0.000 1.078 97 R CB 0.280 30.594 30.300 0.023 0.000 1.161 97 R HN 0.663 nan 8.270 nan 0.000 0.529 98 D N 1.389 121.797 120.400 0.014 0.000 2.443 98 D HA 0.216 4.858 4.640 0.003 0.000 0.281 98 D C -2.630 173.651 176.300 -0.032 0.000 1.210 98 D CA -1.888 52.104 54.000 -0.013 0.000 0.875 98 D CB 1.390 42.191 40.800 0.002 0.000 1.125 98 D HN 0.001 nan 8.370 nan 0.000 0.503 99 P HA 0.120 nan 4.420 nan 0.000 0.272 99 P C -0.224 176.984 177.300 -0.153 0.000 1.223 99 P CA -0.042 63.050 63.100 -0.013 0.000 0.784 99 P CB 1.212 32.918 31.700 0.010 0.000 0.923 100 S N 1.417 117.058 115.700 -0.100 0.000 2.564 100 S HA 0.691 5.162 4.470 0.003 0.000 0.274 100 S C -0.666 173.875 174.600 -0.098 0.000 1.124 100 S CA -0.902 57.191 58.200 -0.178 0.000 0.869 100 S CB 1.128 64.153 63.200 -0.292 0.000 1.105 100 S HN 0.314 nan 8.310 nan 0.000 0.472 101 I N 2.028 122.589 120.570 -0.015 0.000 2.389 101 I HA 0.400 4.572 4.170 0.003 0.000 0.288 101 I C -0.553 175.634 176.117 0.117 0.000 0.999 101 I CA -0.380 60.943 61.300 0.038 0.000 1.129 101 I CB 2.146 40.185 38.000 0.065 0.000 1.288 101 I HN 0.640 nan 8.210 nan 0.000 0.444 102 T N 6.644 121.228 114.554 0.051 0.000 2.807 102 T HA 0.567 4.919 4.350 0.003 0.000 0.279 102 T C -0.281 174.470 174.700 0.085 0.000 0.993 102 T CA -0.421 61.737 62.100 0.096 0.000 0.970 102 T CB 1.509 70.452 68.868 0.125 0.000 0.950 102 T HN 0.172 nan 8.240 nan 0.000 0.441 103 I N 3.702 124.335 120.570 0.104 0.000 2.389 103 I HA 0.417 4.589 4.170 0.003 0.000 0.288 103 I C -0.810 175.422 176.117 0.192 0.000 0.999 103 I CA -1.062 60.301 61.300 0.105 0.000 1.129 103 I CB 1.167 39.191 38.000 0.040 0.000 1.288 103 I HN 0.524 nan 8.210 nan 0.000 0.444 104 F N 5.714 125.682 119.950 0.030 0.000 2.388 104 F HA 0.382 4.911 4.527 0.003 0.000 0.358 104 F C 0.236 175.984 175.800 -0.087 0.000 1.122 104 F CA -1.694 56.286 58.000 -0.033 0.000 1.056 104 F CB 0.978 39.970 39.000 -0.012 0.000 1.155 104 F HN 0.533 nan 8.300 nan 0.000 0.461 105 D N 4.502 124.975 120.400 0.122 0.000 2.345 105 D HA 0.217 4.859 4.640 0.003 0.000 0.247 105 D C -0.664 175.257 176.300 -0.633 0.000 1.108 105 D CA 0.411 54.371 54.000 -0.066 0.000 0.894 105 D CB 0.501 41.373 40.800 0.120 0.000 1.203 105 D HN 0.487 nan 8.370 nan 0.000 0.430 106 H N 1.748 120.715 119.070 -0.171 0.000 2.949 106 H HA 0.216 4.773 4.556 0.003 0.000 0.356 106 H C -1.794 173.430 175.328 -0.174 0.000 1.212 106 H CA -1.597 54.322 56.048 -0.214 0.000 1.136 106 H CB 1.251 30.878 29.762 -0.224 0.000 1.869 106 H HN 0.269 nan 8.280 nan 0.000 0.556 107 P HA -0.168 nan 4.420 nan 0.000 0.215 107 P C 0.790 178.041 177.300 -0.082 0.000 1.157 107 P CA 1.942 65.015 63.100 -0.046 0.000 0.874 107 P CB 0.321 31.999 31.700 -0.036 0.000 0.790 108 D N -2.287 118.059 120.400 -0.090 0.000 2.469 108 D HA 0.048 4.690 4.640 0.003 0.000 0.213 108 D C 0.573 176.784 176.300 -0.148 0.000 1.135 108 D CA -0.020 53.912 54.000 -0.114 0.000 0.834 108 D CB 0.315 41.056 40.800 -0.098 0.000 1.009 108 D HN 0.266 nan 8.370 nan 0.000 0.507 109 R N -1.533 118.874 120.500 -0.155 0.000 2.716 109 R HA 0.460 4.802 4.340 0.003 0.000 0.271 109 R C -1.842 174.403 176.300 -0.091 0.000 1.028 109 R CA -0.881 55.142 56.100 -0.128 0.000 0.883 109 R CB 0.384 30.661 30.300 -0.039 0.000 1.250 109 R HN -0.210 nan 8.270 nan 0.000 0.465 110 Y N 0.733 121.146 120.300 0.188 0.000 2.331 110 Y HA 0.297 4.849 4.550 0.003 0.000 0.338 110 Y C 0.081 176.041 175.900 0.100 0.000 0.992 110 Y CA -0.619 57.574 58.100 0.155 0.000 1.121 110 Y CB 2.063 40.597 38.460 0.124 0.000 1.184 110 Y HN 0.512 nan 8.280 nan 0.000 0.469 111 Q N 4.221 124.185 119.800 0.273 0.000 2.296 111 Q HA 0.546 4.888 4.340 0.003 0.000 0.257 111 Q C -1.359 174.611 176.000 -0.050 0.000 0.942 111 Q CA -0.347 55.417 55.803 -0.064 0.000 0.939 111 Q CB 0.644 29.446 28.738 0.107 0.000 1.198 111 Q HN 0.727 nan 8.270 nan 0.000 0.429 112 I N 4.752 125.198 120.570 -0.208 0.000 2.404 112 I HA 0.376 4.548 4.170 0.003 0.000 0.293 112 I C -0.349 175.673 176.117 -0.158 0.000 0.992 112 I CA -0.527 60.677 61.300 -0.161 0.000 1.149 112 I CB 1.604 39.446 38.000 -0.264 0.000 1.315 112 I HN 0.574 nan 8.210 nan 0.000 0.446 113 M N 6.508 126.048 119.600 -0.100 0.000 2.393 113 M HA 0.549 5.031 4.480 0.003 0.000 0.316 113 M C -1.143 175.059 176.300 -0.162 0.000 1.087 113 M CA -0.773 54.468 55.300 -0.099 0.000 0.937 113 M CB 2.729 35.330 32.600 0.001 0.000 1.668 113 M HN 0.266 nan 8.290 nan 0.000 0.438 114 I N 2.773 123.209 120.570 -0.224 0.000 2.355 114 I HA 0.234 4.406 4.170 0.003 0.000 0.288 114 I C -0.248 175.711 176.117 -0.263 0.000 0.999 114 I CA -0.193 60.916 61.300 -0.319 0.000 1.163 114 I CB 1.152 38.837 38.000 -0.526 0.000 1.316 114 I HN 0.754 nan 8.210 nan 0.000 0.454 115 D N 6.464 126.675 120.400 -0.316 0.000 2.751 115 D HA -0.274 4.367 4.640 0.003 0.000 0.233 115 D C -0.062 176.043 176.300 -0.325 0.000 1.149 115 D CA 0.908 54.678 54.000 -0.384 0.000 0.682 115 D CB -1.214 39.516 40.800 -0.117 0.000 1.068 115 D HN 0.609 nan 8.370 nan 0.000 0.429 116 Y N -3.229 117.065 120.300 -0.011 0.000 4.490 116 Y HA -0.316 4.235 4.550 0.003 0.000 0.233 116 Y C 0.654 176.548 175.900 -0.009 0.000 1.101 116 Y CA 0.949 59.042 58.100 -0.010 0.000 2.010 116 Y CB -2.224 36.234 38.460 -0.003 0.000 1.622 116 Y HN 0.251 nan 8.280 nan 0.000 0.675 117 K N 0.127 120.556 120.400 0.048 0.000 2.413 117 K HA 0.514 4.836 4.320 0.003 0.000 0.257 117 K C 0.132 176.723 176.600 -0.016 0.000 0.946 117 K CA -0.672 55.634 56.287 0.031 0.000 0.823 117 K CB 1.537 34.045 32.500 0.013 0.000 1.109 117 K HN -0.076 nan 8.250 nan 0.000 0.427 118 T N 1.709 116.262 114.554 -0.002 0.000 2.902 118 T HA 0.013 4.365 4.350 0.003 0.000 0.301 118 T C 1.249 175.915 174.700 -0.057 0.000 1.012 118 T CA -0.154 61.908 62.100 -0.063 0.000 1.151 118 T CB 0.479 69.307 68.868 -0.066 0.000 0.946 118 T HN 0.532 nan 8.240 nan 0.000 0.542 119 V N 0.691 120.552 119.914 -0.089 0.000 3.548 119 V HA 0.532 4.654 4.120 0.003 0.000 0.279 119 V C -0.308 175.860 176.094 0.122 0.000 1.446 119 V CA -0.099 62.193 62.300 -0.013 0.000 1.023 119 V CB -0.504 31.264 31.823 -0.093 0.000 0.820 119 V HN 0.749 nan 8.190 nan 0.000 0.438 120 Y N -0.563 119.618 120.300 -0.198 0.000 2.662 120 Y HA 0.637 5.188 4.550 0.003 0.000 0.334 120 Y C -2.221 173.492 175.900 -0.312 0.000 1.185 120 Y CA -1.754 56.256 58.100 -0.151 0.000 1.074 120 Y CB 1.619 39.990 38.460 -0.149 0.000 1.330 120 Y HN 0.077 nan 8.280 nan 0.000 0.458 121 Y N 4.103 124.029 120.300 -0.622 0.000 2.332 121 Y HA 0.370 4.922 4.550 0.003 0.000 0.326 121 Y C -1.333 174.274 175.900 -0.488 0.000 0.978 121 Y CA -0.827 57.039 58.100 -0.389 0.000 1.205 121 Y CB 1.251 39.522 38.460 -0.314 0.000 1.131 121 Y HN 0.532 nan 8.280 nan 0.000 0.462 122 Y N 4.589 124.812 120.300 -0.128 0.000 2.341 122 Y HA 0.336 4.888 4.550 0.003 0.000 0.340 122 Y C 0.062 176.000 175.900 0.063 0.000 0.997 122 Y CA -0.962 57.157 58.100 0.031 0.000 1.149 122 Y CB 0.642 39.177 38.460 0.125 0.000 1.171 122 Y HN 0.377 nan 8.280 nan 0.000 0.494 123 K N 6.638 126.832 120.400 -0.343 0.000 2.379 123 K HA 0.102 4.424 4.320 0.003 0.000 0.284 123 K C -0.391 176.018 176.600 -0.318 0.000 1.044 123 K CA -0.236 55.883 56.287 -0.281 0.000 0.974 123 K CB 0.475 32.825 32.500 -0.250 0.000 0.962 123 K HN 0.775 nan 8.250 nan 0.000 0.474 124 K N 3.163 123.487 120.400 -0.127 0.000 2.485 124 K HA -0.050 4.272 4.320 0.003 0.000 0.277 124 K C 0.995 177.589 176.600 -0.010 0.000 0.990 124 K CA 0.557 56.836 56.287 -0.014 0.000 0.994 124 K CB 0.689 33.130 32.500 -0.098 0.000 0.906 124 K HN 0.543 nan 8.250 nan 0.000 0.488 125 R N 1.334 121.893 120.500 0.099 0.000 2.412 125 R HA 0.229 4.570 4.340 0.003 0.000 0.212 125 R C 0.232 176.587 176.300 0.092 0.000 0.878 125 R CA 0.005 56.152 56.100 0.077 0.000 1.022 125 R CB 0.392 30.759 30.300 0.113 0.000 1.265 125 R HN 0.380 nan 8.270 nan 0.000 0.620 126 L N 0.688 121.988 121.223 0.128 0.000 2.286 126 L HA 0.450 4.791 4.340 0.003 0.000 0.265 126 L C -0.160 176.765 176.870 0.092 0.000 1.012 126 L CA -0.971 53.935 54.840 0.110 0.000 0.818 126 L CB 1.768 43.908 42.059 0.134 0.000 1.337 126 L HN -0.062 nan 8.230 nan 0.000 0.438 127 E N -0.087 120.158 120.200 0.076 0.000 2.250 127 E HA 0.640 4.992 4.350 0.003 0.000 0.265 127 E C -0.372 176.270 176.600 0.070 0.000 1.033 127 E CA -0.411 56.026 56.400 0.061 0.000 0.888 127 E CB 1.734 31.461 29.700 0.045 0.000 1.151 127 E HN 0.788 nan 8.360 nan 0.000 0.412 128 G N 1.100 109.937 108.800 0.061 0.000 2.697 128 G HA2 -0.172 3.790 3.960 0.003 0.000 0.686 128 G HA3 -0.172 3.790 3.960 0.003 0.000 0.686 128 G C -0.851 174.098 174.900 0.082 0.000 1.179 128 G CA -0.944 44.194 45.100 0.064 0.000 0.765 128 G HN 0.390 nan 8.290 nan 0.000 0.649 129 R N -0.379 120.166 120.500 0.075 0.000 2.531 129 R HA 0.515 4.857 4.340 0.003 0.000 0.273 129 R C 0.927 177.285 176.300 0.096 0.000 1.070 129 R CA 0.003 56.159 56.100 0.093 0.000 1.112 129 R CB 1.226 31.573 30.300 0.080 0.000 1.049 129 R HN 0.824 nan 8.270 nan 0.000 0.508 130 C N 1.996 121.366 119.300 0.116 0.000 2.632 130 C HA 0.092 4.554 4.460 0.003 0.000 0.415 130 C C 0.885 175.908 174.990 0.055 0.000 1.332 130 C CA 0.123 59.196 59.018 0.092 0.000 1.874 130 C CB -0.594 27.205 27.740 0.099 0.000 2.596 130 C HN 0.849 nan 8.230 nan 0.000 0.590 131 E N 2.135 122.354 120.200 0.032 0.000 2.606 131 E HA 0.180 4.531 4.350 0.003 0.000 0.224 131 E C -0.247 176.340 176.600 -0.022 0.000 0.930 131 E CA 0.162 56.568 56.400 0.009 0.000 1.125 131 E CB 0.568 30.275 29.700 0.011 0.000 1.123 131 E HN 0.701 nan 8.360 nan 0.000 0.522 132 K N 0.439 120.829 120.400 -0.017 0.000 2.536 132 K HA 0.520 4.842 4.320 0.003 0.000 0.269 132 K C -1.085 175.510 176.600 -0.009 0.000 0.965 132 K CA -0.878 55.389 56.287 -0.035 0.000 0.860 132 K CB 2.953 35.443 32.500 -0.016 0.000 1.423 132 K HN -0.091 nan 8.250 nan 0.000 0.438 133 V N -2.043 117.865 119.914 -0.009 0.000 3.007 133 V HA 0.876 4.997 4.120 0.003 0.000 0.311 133 V C -0.781 175.373 176.094 0.100 0.000 1.120 133 V CA -0.657 61.690 62.300 0.078 0.000 0.980 133 V CB 1.690 33.575 31.823 0.103 0.000 1.033 133 V HN 0.948 nan 8.190 nan 0.000 0.429 134 S N 1.910 117.700 115.700 0.149 0.000 2.618 134 S HA 0.801 5.273 4.470 0.003 0.000 0.277 134 S C -1.630 173.096 174.600 0.210 0.000 1.138 134 S CA -0.620 57.669 58.200 0.149 0.000 0.844 134 S CB 2.252 65.513 63.200 0.103 0.000 1.127 134 S HN 1.777 nan 8.310 nan 0.000 0.474 135 Y N 1.598 121.922 120.300 0.040 0.000 2.327 135 Y HA 0.650 5.202 4.550 0.003 0.000 0.325 135 Y C -1.214 174.692 175.900 0.010 0.000 0.999 135 Y CA -1.207 56.904 58.100 0.019 0.000 1.195 135 Y CB 0.978 39.474 38.460 0.061 0.000 1.132 135 Y HN 0.791 nan 8.280 nan 0.000 0.455 136 K N 6.625 127.019 120.400 -0.011 0.000 2.400 136 K HA 0.632 4.954 4.320 0.003 0.000 0.246 136 K C -1.511 174.986 176.600 -0.172 0.000 0.995 136 K CA -0.969 55.248 56.287 -0.117 0.000 0.840 136 K CB 3.363 35.855 32.500 -0.013 0.000 1.293 136 K HN 0.813 nan 8.250 nan 0.000 0.445 137 I N 0.841 121.315 120.570 -0.161 0.000 2.827 137 I HA 0.254 4.426 4.170 0.003 0.000 0.298 137 I C -1.170 174.894 176.117 -0.088 0.000 1.235 137 I CA -0.838 60.379 61.300 -0.139 0.000 1.021 137 I CB 2.299 40.183 38.000 -0.192 0.000 1.259 137 I HN 0.415 nan 8.210 nan 0.000 0.427 138 N N 4.601 123.260 118.700 -0.069 0.000 2.492 138 N HA 0.063 4.805 4.740 0.003 0.000 0.260 138 N C -0.550 174.927 175.510 -0.056 0.000 1.215 138 N CA 0.039 53.058 53.050 -0.051 0.000 0.923 138 N CB 0.529 38.989 38.487 -0.045 0.000 1.092 138 N HN 0.536 nan 8.380 nan 0.000 0.448 139 E N 0.608 120.781 120.200 -0.045 0.000 2.653 139 E HA -0.035 4.317 4.350 0.003 0.000 0.264 139 E C 0.804 177.378 176.600 -0.044 0.000 0.949 139 E CA 0.905 57.279 56.400 -0.042 0.000 0.953 139 E CB 0.004 29.685 29.700 -0.033 0.000 0.925 139 E HN 0.781 nan 8.360 nan 0.000 0.475 140 G N 3.158 111.932 108.800 -0.044 0.000 2.189 140 G HA2 -0.325 3.636 3.960 0.003 0.000 0.267 140 G HA3 -0.325 3.636 3.960 0.003 0.000 0.267 140 G C 0.056 174.928 174.900 -0.047 0.000 0.975 140 G CA 0.753 45.828 45.100 -0.041 0.000 0.644 140 G HN 0.578 nan 8.290 nan 0.000 0.537 141 Q N -0.030 119.735 119.800 -0.058 0.000 2.195 141 Q HA 0.658 5.000 4.340 0.003 0.000 0.250 141 Q C 0.101 176.058 176.000 -0.072 0.000 0.988 141 Q CA -0.139 55.626 55.803 -0.065 0.000 0.911 141 Q CB 1.382 30.076 28.738 -0.073 0.000 1.258 141 Q HN 0.438 nan 8.270 nan 0.000 0.475 142 T N -1.248 113.263 114.554 -0.072 0.000 2.823 142 T HA 0.567 4.918 4.350 0.003 0.000 0.279 142 T C -2.456 172.190 174.700 -0.090 0.000 0.998 142 T CA -1.983 60.075 62.100 -0.070 0.000 0.994 142 T CB 1.413 70.248 68.868 -0.054 0.000 0.960 142 T HN 0.321 nan 8.240 nan 0.000 0.448 143 P HA 0.335 nan 4.420 nan 0.000 0.277 143 P C -2.155 175.059 177.300 -0.144 0.000 1.271 143 P CA -1.645 61.387 63.100 -0.112 0.000 0.795 143 P CB 0.641 32.316 31.700 -0.041 0.000 1.101 144 P HA 0.181 nan 4.420 nan 0.000 0.261 144 P C -0.287 176.834 177.300 -0.298 0.000 1.268 144 P CA 0.533 63.393 63.100 -0.400 0.000 0.833 144 P CB 0.247 31.558 31.700 -0.649 0.000 1.231 145 F N 0.290 120.222 119.950 -0.030 0.000 2.661 145 F HA 0.371 4.899 4.527 0.003 0.000 0.347 145 F C 1.173 177.001 175.800 0.046 0.000 1.086 145 F CA -1.780 56.208 58.000 -0.019 0.000 1.016 145 F CB -0.029 38.964 39.000 -0.012 0.000 1.368 145 F HN -0.319 nan 8.300 nan 0.000 0.505 146 S N -0.539 115.321 115.700 0.266 0.000 2.579 146 S HA 0.122 4.594 4.470 0.003 0.000 0.275 146 S C 0.309 175.059 174.600 0.250 0.000 1.345 146 S CA -0.246 58.059 58.200 0.175 0.000 1.031 146 S CB 0.468 63.731 63.200 0.105 0.000 0.892 146 S HN 0.589 nan 8.310 nan 0.000 0.529 147 D N -0.276 120.234 120.400 0.185 0.000 2.378 147 D HA 0.069 4.710 4.640 0.003 0.000 0.227 147 D C 0.019 176.472 176.300 0.255 0.000 1.012 147 D CA 0.038 54.159 54.000 0.202 0.000 0.905 147 D CB -0.357 40.496 40.800 0.088 0.000 0.895 147 D HN 0.275 nan 8.370 nan 0.000 0.532 148 V N 0.368 120.413 119.914 0.218 0.000 2.686 148 V HA 0.383 4.505 4.120 0.003 0.000 0.306 148 V C -0.516 175.635 176.094 0.094 0.000 1.065 148 V CA -0.924 61.477 62.300 0.168 0.000 0.894 148 V CB 2.154 34.041 31.823 0.107 0.000 1.004 148 V HN 0.069 nan 8.190 nan 0.000 0.424 149 L N 2.861 124.101 121.223 0.028 0.000 2.333 149 L HA 0.857 5.199 4.340 0.003 0.000 0.269 149 L C 0.608 177.433 176.870 -0.074 0.000 1.010 149 L CA -0.678 54.120 54.840 -0.070 0.000 0.818 149 L CB 2.102 44.040 42.059 -0.201 0.000 1.306 149 L HN 0.770 nan 8.230 nan 0.000 0.430 150 G N 1.143 109.907 108.800 -0.060 0.000 2.335 150 G HA2 0.552 4.513 3.960 0.003 0.000 0.316 150 G HA3 0.552 4.513 3.960 0.003 0.000 0.316 150 G C -0.886 173.882 174.900 -0.220 0.000 1.129 150 G CA -0.258 44.770 45.100 -0.119 0.000 0.899 150 G HN 0.257 nan 8.290 nan 0.000 0.448 151 V N 2.319 121.956 119.914 -0.462 0.000 2.448 151 V HA 0.552 4.673 4.120 0.003 0.000 0.295 151 V C 0.049 175.972 176.094 -0.285 0.000 1.025 151 V CA -0.540 61.516 62.300 -0.407 0.000 0.859 151 V CB 1.751 33.298 31.823 -0.460 0.000 0.988 151 V HN 0.755 nan 8.190 nan 0.000 0.431 152 T N 4.292 118.746 114.554 -0.167 0.000 2.824 152 T HA 0.592 4.943 4.350 0.003 0.000 0.282 152 T C -0.477 174.162 174.700 -0.102 0.000 0.993 152 T CA -0.414 61.662 62.100 -0.039 0.000 0.967 152 T CB 1.757 70.656 68.868 0.051 0.000 0.960 152 T HN 0.322 nan 8.240 nan 0.000 0.441 153 V N 5.857 125.733 119.914 -0.062 0.000 2.417 153 V HA 0.746 4.868 4.120 0.003 0.000 0.291 153 V C -0.053 175.952 176.094 -0.149 0.000 1.024 153 V CA -0.614 61.613 62.300 -0.122 0.000 0.861 153 V CB 0.884 32.676 31.823 -0.051 0.000 0.985 153 V HN 0.811 nan 8.190 nan 0.000 0.436 154 L N 2.860 123.909 121.223 -0.289 0.000 2.669 154 L HA 0.820 5.161 4.340 0.003 0.000 0.255 154 L C -1.925 174.619 176.870 -0.542 0.000 1.123 154 L CA -0.992 53.693 54.840 -0.257 0.000 0.941 154 L CB 2.246 44.240 42.059 -0.108 0.000 1.552 154 L HN 0.440 nan 8.230 nan 0.000 0.394 155 Y N -1.236 119.069 120.300 0.008 0.000 2.576 155 Y HA 0.430 4.982 4.550 0.003 0.000 0.346 155 Y C 0.411 176.340 175.900 0.047 0.000 1.018 155 Y CA -0.492 57.641 58.100 0.056 0.000 1.050 155 Y CB 1.600 40.108 38.460 0.079 0.000 1.280 155 Y HN 0.545 nan 8.280 nan 0.000 0.474 156 F N 1.521 121.538 119.950 0.112 0.000 2.154 156 F HA -0.252 4.277 4.527 0.003 0.000 0.301 156 F C 2.122 177.947 175.800 0.041 0.000 1.087 156 F CA 2.148 60.163 58.000 0.024 0.000 1.274 156 F CB -0.410 38.630 39.000 0.068 0.000 1.009 156 F HN 0.627 nan 8.300 nan 0.000 0.485 157 A N 0.197 123.099 122.820 0.136 0.000 1.940 157 A HA -0.274 4.047 4.320 0.003 0.000 0.219 157 A C 1.978 179.524 177.584 -0.062 0.000 1.176 157 A CA 2.097 54.148 52.037 0.024 0.000 0.631 157 A CB -1.225 17.820 19.000 0.074 0.000 0.814 157 A HN 0.645 nan 8.150 nan 0.000 0.446 158 N N -0.061 118.627 118.700 -0.021 0.000 2.289 158 N HA -0.102 4.640 4.740 0.003 0.000 0.184 158 N C 1.149 176.585 175.510 -0.122 0.000 1.016 158 N CA 1.391 54.416 53.050 -0.042 0.000 0.872 158 N CB -0.201 38.292 38.487 0.010 0.000 0.973 158 N HN 0.528 nan 8.380 nan 0.000 0.433 159 V N -2.140 117.639 119.914 -0.224 0.000 3.514 159 V HA 0.319 4.441 4.120 0.003 0.000 0.301 159 V C 0.024 175.924 176.094 -0.323 0.000 1.346 159 V CA 0.027 62.161 62.300 -0.276 0.000 1.156 159 V CB -0.282 31.341 31.823 -0.334 0.000 1.029 159 V HN 0.088 nan 8.190 nan 0.000 0.428 160 M N 0.578 120.006 119.600 -0.286 0.000 2.619 160 M HA 0.649 5.131 4.480 0.003 0.000 0.297 160 M C -2.946 173.282 176.300 -0.120 0.000 1.229 160 M CA -1.904 53.260 55.300 -0.227 0.000 0.860 160 M CB 1.667 34.098 32.600 -0.282 0.000 1.741 160 M HN -0.066 nan 8.290 nan 0.000 0.462 161 P HA 0.417 nan 4.420 nan 0.000 0.272 161 P C 0.039 177.318 177.300 -0.035 0.000 1.223 161 P CA 0.091 63.159 63.100 -0.053 0.000 0.784 161 P CB 0.698 32.374 31.700 -0.040 0.000 0.923 162 R N 1.231 121.713 120.500 -0.030 0.000 3.982 162 R HA -0.013 4.328 4.340 0.003 0.000 0.360 162 R C -0.296 175.994 176.300 -0.017 0.000 0.241 162 R CA 2.032 58.120 56.100 -0.020 0.000 1.177 162 R CB -1.839 28.454 30.300 -0.013 0.000 1.024 162 R HN 0.885 nan 8.270 nan 0.000 0.550 163 A N 0.000 122.814 122.820 -0.009 0.000 2.254 163 A HA 0.000 4.322 4.320 0.003 0.000 0.244 163 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 163 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486