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 2cx3_1_C DATA FIRST_RESID 4 DATA SEQUENCE LVELGEKAPD FTLPNQDFEP VNLYEVLKRG RPAVLIFFPA AFSPVcTKEL DATA SEQUENCE cTFRDKXAQL EKANAEVLAI SVDSPWCLKK FKDENRLAFN LLSDYNREVI DATA SEQUENCE KLYNVYHEDL KGLKXVAKRA VFIVKPDGTV AYKWVTDNPL NEPDYDEVVR DATA SEQUENCE EANKIAGELV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.808 176.870 -0.103 0.000 1.165 4 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 4 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 5 V N 2.597 122.458 119.914 -0.088 0.000 2.623 5 V HA 0.883 5.003 4.120 -0.000 0.000 0.304 5 V C -0.835 175.298 176.094 0.064 0.000 1.054 5 V CA -0.354 61.915 62.300 -0.051 0.000 0.882 5 V CB 1.766 33.472 31.823 -0.194 0.000 1.002 5 V HN 0.835 nan 8.190 nan 0.000 0.424 6 E N 3.199 123.433 120.200 0.057 0.000 2.437 6 E HA 0.513 4.863 4.350 -0.000 0.000 0.280 6 E C -1.252 175.371 176.600 0.038 0.000 1.044 6 E CA -0.842 55.577 56.400 0.030 0.000 0.826 6 E CB 1.402 31.094 29.700 -0.014 0.000 1.358 6 E HN 0.446 nan 8.360 nan 0.000 0.459 7 L N 2.986 124.215 121.223 0.010 0.000 2.795 7 L HA 0.017 4.357 4.340 -0.000 0.000 0.290 7 L C 1.506 178.399 176.870 0.038 0.000 1.206 7 L CA 2.604 57.461 54.840 0.028 0.000 0.919 7 L CB -1.236 40.829 42.059 0.009 0.000 1.227 7 L HN 1.003 nan 8.230 nan 0.000 0.483 8 G N 3.090 111.923 108.800 0.056 0.000 3.586 8 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.212 8 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.212 8 G C 0.351 175.277 174.900 0.044 0.000 1.411 8 G CA 0.076 45.202 45.100 0.045 0.000 0.898 8 G HN 0.599 nan 8.290 nan 0.000 0.575 9 E N 1.668 121.889 120.200 0.036 0.000 2.598 9 E HA 0.178 4.528 4.350 -0.000 0.000 0.273 9 E C 0.460 177.085 176.600 0.043 0.000 1.029 9 E CA 0.760 57.177 56.400 0.027 0.000 0.985 9 E CB 0.403 30.111 29.700 0.012 0.000 0.988 9 E HN 0.544 nan 8.360 nan 0.000 0.460 10 K N 1.002 121.423 120.400 0.035 0.000 2.297 10 K HA 0.287 4.607 4.320 -0.000 0.000 0.286 10 K C -0.721 175.920 176.600 0.069 0.000 1.053 10 K CA -0.396 55.923 56.287 0.054 0.000 0.940 10 K CB 0.787 33.312 32.500 0.041 0.000 1.019 10 K HN 0.533 nan 8.250 nan 0.000 0.475 11 A N 5.945 128.838 122.820 0.121 0.000 2.488 11 A HA 0.244 4.564 4.320 -0.000 0.000 0.249 11 A C -2.276 175.418 177.584 0.183 0.000 1.083 11 A CA -1.138 50.974 52.037 0.125 0.000 0.768 11 A CB -0.267 18.895 19.000 0.270 0.000 1.017 11 A HN 0.575 nan 8.150 nan 0.000 0.496 12 P HA 0.157 nan 4.420 nan 0.000 0.271 12 P C -0.328 176.981 177.300 0.016 0.000 1.216 12 P CA -0.180 62.950 63.100 0.050 0.000 0.771 12 P CB 0.659 32.339 31.700 -0.034 0.000 0.864 13 D N 2.400 122.566 120.400 -0.390 0.000 2.363 13 D HA 0.414 5.054 4.640 -0.000 0.000 0.240 13 D C -0.552 175.601 176.300 -0.245 0.000 1.236 13 D CA 0.516 53.972 54.000 -0.906 0.000 0.927 13 D CB 0.170 40.221 40.800 -1.249 0.000 1.150 13 D HN 0.286 nan 8.370 nan 0.000 0.458 14 F N -2.628 117.174 119.950 -0.247 0.000 2.952 14 F HA 0.441 4.968 4.527 -0.000 0.000 0.329 14 F C -1.785 173.958 175.800 -0.095 0.000 1.137 14 F CA -1.005 56.928 58.000 -0.110 0.000 0.889 14 F CB 0.635 39.614 39.000 -0.035 0.000 1.335 14 F HN 0.144 nan 8.300 nan 0.000 0.449 15 T N 2.898 117.647 114.554 0.325 0.000 2.928 15 T HA 0.779 5.129 4.350 -0.000 0.000 0.296 15 T C -1.053 173.759 174.700 0.187 0.000 1.000 15 T CA -0.556 61.663 62.100 0.199 0.000 0.989 15 T CB 1.617 70.525 68.868 0.067 0.000 1.005 15 T HN 0.765 nan 8.240 nan 0.000 0.442 16 L N 3.059 124.377 121.223 0.157 0.000 2.327 16 L HA 0.639 4.979 4.340 -0.000 0.000 0.258 16 L C -2.681 174.193 176.870 0.005 0.000 1.024 16 L CA -2.830 52.040 54.840 0.050 0.000 0.825 16 L CB 2.990 45.048 42.059 -0.002 0.000 1.386 16 L HN 0.356 nan 8.230 nan 0.000 0.417 17 P HA 0.229 nan 4.420 nan 0.000 0.286 17 P C -1.525 175.679 177.300 -0.159 0.000 1.261 17 P CA -0.606 62.429 63.100 -0.110 0.000 0.821 17 P CB 0.742 32.326 31.700 -0.193 0.000 1.013 18 N N 2.016 120.632 118.700 -0.140 0.000 2.538 18 N HA 0.075 4.815 4.740 -0.000 0.000 0.292 18 N C 0.872 176.250 175.510 -0.221 0.000 1.262 18 N CA -0.443 52.533 53.050 -0.124 0.000 0.976 18 N CB 0.010 38.470 38.487 -0.044 0.000 1.161 18 N HN 0.158 nan 8.380 nan 0.000 0.598 19 Q N -0.465 119.249 119.800 -0.142 0.000 2.242 19 Q HA -0.129 4.210 4.340 -0.000 0.000 0.211 19 Q C -0.139 175.758 176.000 -0.172 0.000 0.992 19 Q CA 1.913 57.625 55.803 -0.152 0.000 0.889 19 Q CB -0.352 28.360 28.738 -0.042 0.000 0.913 19 Q HN 0.602 nan 8.270 nan 0.000 0.422 20 D N -1.194 119.152 120.400 -0.089 0.000 2.427 20 D HA 0.148 4.788 4.640 -0.000 0.000 0.224 20 D C -0.459 175.919 176.300 0.130 0.000 1.157 20 D CA -0.244 53.775 54.000 0.031 0.000 0.828 20 D CB -0.007 40.817 40.800 0.041 0.000 0.974 20 D HN 0.148 nan 8.370 nan 0.000 0.498 21 F N 0.533 120.390 119.950 -0.155 0.000 2.935 21 F HA -0.270 4.257 4.527 -0.000 0.000 0.317 21 F C 0.555 176.299 175.800 -0.093 0.000 0.699 21 F CA 0.562 58.465 58.000 -0.162 0.000 1.127 21 F CB -1.751 37.123 39.000 -0.210 0.000 1.491 21 F HN -0.023 nan 8.300 nan 0.000 0.337 22 E N 1.412 121.651 120.200 0.065 0.000 2.290 22 E HA 0.193 4.543 4.350 -0.000 0.000 0.277 22 E C -2.074 174.540 176.600 0.023 0.000 1.035 22 E CA -1.642 54.784 56.400 0.043 0.000 0.873 22 E CB 0.578 30.294 29.700 0.028 0.000 1.029 22 E HN -0.093 nan 8.360 nan 0.000 0.419 23 P HA 0.023 nan 4.420 nan 0.000 0.271 23 P C -1.091 176.221 177.300 0.021 0.000 1.218 23 P CA -0.098 63.017 63.100 0.024 0.000 0.780 23 P CB 0.702 32.419 31.700 0.027 0.000 0.901 24 V N 3.462 123.393 119.914 0.028 0.000 2.462 24 V HA 0.256 4.376 4.120 -0.000 0.000 0.288 24 V C -0.127 175.972 176.094 0.007 0.000 1.020 24 V CA -0.664 61.649 62.300 0.023 0.000 0.857 24 V CB 1.271 33.115 31.823 0.035 0.000 1.013 24 V HN 0.566 nan 8.190 nan 0.000 0.431 25 N N 3.725 122.403 118.700 -0.038 0.000 2.455 25 N HA 0.169 4.909 4.740 -0.000 0.000 0.280 25 N C 0.851 176.234 175.510 -0.211 0.000 1.055 25 N CA -0.586 52.393 53.050 -0.119 0.000 0.961 25 N CB 1.953 40.397 38.487 -0.071 0.000 1.121 25 N HN 0.586 nan 8.380 nan 0.000 0.476 26 L N 6.150 127.070 121.223 -0.505 0.000 1.970 26 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 26 L C 1.562 178.379 176.870 -0.087 0.000 1.071 26 L CA 1.893 56.429 54.840 -0.507 0.000 0.751 26 L CB -1.121 40.322 42.059 -1.026 0.000 0.889 26 L HN 0.626 nan 8.230 nan 0.000 0.432 27 Y N 0.336 120.521 120.300 -0.192 0.000 2.256 27 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 27 Y C 2.737 178.596 175.900 -0.067 0.000 1.155 27 Y CA 1.328 59.370 58.100 -0.098 0.000 1.203 27 Y CB -0.945 37.471 38.460 -0.072 0.000 0.980 27 Y HN 0.506 nan 8.280 nan 0.000 0.530 28 E N -0.313 119.943 120.200 0.094 0.000 2.274 28 E HA -0.086 4.263 4.350 -0.000 0.000 0.194 28 E C 1.905 178.523 176.600 0.029 0.000 0.996 28 E CA 0.664 57.091 56.400 0.046 0.000 0.840 28 E CB 0.113 29.825 29.700 0.019 0.000 0.772 28 E HN 0.220 nan 8.360 nan 0.000 0.491 29 V N 0.483 120.410 119.914 0.022 0.000 2.599 29 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 29 V C 2.152 178.264 176.094 0.029 0.000 1.046 29 V CA 0.776 63.087 62.300 0.019 0.000 1.065 29 V CB -0.154 31.672 31.823 0.005 0.000 0.703 29 V HN 0.311 nan 8.190 nan 0.000 0.464 30 L N -0.103 121.147 121.223 0.045 0.000 2.141 30 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 30 L C 2.407 179.285 176.870 0.013 0.000 1.094 30 L CA 1.353 56.215 54.840 0.036 0.000 0.763 30 L CB -0.435 41.650 42.059 0.042 0.000 0.908 30 L HN 0.251 nan 8.230 nan 0.000 0.437 31 K N 0.190 120.599 120.400 0.015 0.000 2.515 31 K HA -0.100 4.220 4.320 -0.000 0.000 0.196 31 K C 1.977 178.581 176.600 0.008 0.000 1.038 31 K CA 0.726 57.016 56.287 0.004 0.000 0.967 31 K CB 0.047 32.555 32.500 0.013 0.000 0.780 31 K HN 0.166 nan 8.250 nan 0.000 0.483 32 R N -1.746 118.762 120.500 0.013 0.000 2.236 32 R HA 0.057 4.397 4.340 -0.000 0.000 0.208 32 R C 1.194 177.500 176.300 0.011 0.000 1.036 32 R CA 0.847 56.955 56.100 0.013 0.000 1.001 32 R CB 0.326 30.637 30.300 0.018 0.000 0.896 32 R HN 0.433 nan 8.270 nan 0.000 0.464 33 G N 0.535 109.341 108.800 0.010 0.000 2.436 33 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.204 33 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.204 33 G C 0.146 175.053 174.900 0.012 0.000 1.026 33 G CA -0.459 44.646 45.100 0.008 0.000 0.658 33 G HN 0.226 nan 8.290 nan 0.000 0.499 34 R N 1.255 121.766 120.500 0.018 0.000 2.607 34 R HA 0.593 4.933 4.340 -0.000 0.000 0.261 34 R C -2.536 173.782 176.300 0.030 0.000 1.051 34 R CA -1.719 54.394 56.100 0.022 0.000 1.110 34 R CB 0.687 31.000 30.300 0.023 0.000 1.158 34 R HN 0.142 nan 8.270 nan 0.000 0.543 35 P HA 0.134 nan 4.420 nan 0.000 0.274 35 P C -1.381 175.957 177.300 0.063 0.000 1.246 35 P CA -0.256 62.876 63.100 0.053 0.000 0.795 35 P CB 0.855 32.587 31.700 0.052 0.000 1.006 36 A N 1.380 124.253 122.820 0.089 0.000 2.318 36 A HA 0.529 4.849 4.320 -0.000 0.000 0.317 36 A C -0.862 176.801 177.584 0.133 0.000 1.159 36 A CA -0.576 51.519 52.037 0.096 0.000 0.799 36 A CB 0.560 19.619 19.000 0.098 0.000 1.194 36 A HN 0.305 nan 8.150 nan 0.000 0.479 37 V N 4.382 124.358 119.914 0.103 0.000 2.333 37 V HA 0.301 4.421 4.120 -0.000 0.000 0.274 37 V C -0.217 175.956 176.094 0.132 0.000 1.028 37 V CA -0.146 62.233 62.300 0.132 0.000 0.851 37 V CB 0.746 32.606 31.823 0.062 0.000 1.000 37 V HN 0.724 nan 8.190 nan 0.000 0.456 38 L N 6.442 127.812 121.223 0.245 0.000 2.272 38 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 38 L C -0.893 176.162 176.870 0.308 0.000 1.032 38 L CA -0.499 54.467 54.840 0.211 0.000 0.810 38 L CB 1.368 43.594 42.059 0.279 0.000 1.205 38 L HN 0.436 nan 8.230 nan 0.000 0.422 39 I N 3.598 124.249 120.570 0.135 0.000 2.410 39 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 39 I C -0.378 175.879 176.117 0.233 0.000 1.009 39 I CA -0.086 61.385 61.300 0.285 0.000 1.111 39 I CB 1.168 39.299 38.000 0.218 0.000 1.262 39 I HN 0.190 nan 8.210 nan 0.000 0.443 40 F N 6.940 127.066 119.950 0.293 0.000 2.399 40 F HA 0.710 5.237 4.527 -0.000 0.000 0.334 40 F C -0.040 175.961 175.800 0.335 0.000 1.097 40 F CA -0.762 57.363 58.000 0.209 0.000 1.076 40 F CB 1.130 40.191 39.000 0.101 0.000 1.162 40 F HN 0.317 nan 8.300 nan 0.000 0.495 41 F N 1.991 122.073 119.950 0.220 0.000 2.608 41 F HA 0.565 5.092 4.527 -0.000 0.000 0.309 41 F C -2.424 173.444 175.800 0.114 0.000 1.103 41 F CA -2.442 55.657 58.000 0.166 0.000 0.954 41 F CB 1.076 40.153 39.000 0.128 0.000 1.267 41 F HN 0.170 nan 8.300 nan 0.000 0.444 42 P HA -0.107 nan 4.420 nan 0.000 0.208 42 P C 0.056 177.325 177.300 -0.052 0.000 1.180 42 P CA 2.301 65.443 63.100 0.070 0.000 0.935 42 P CB 0.127 31.901 31.700 0.122 0.000 0.785 43 A N -1.696 121.170 122.820 0.077 0.000 2.574 43 A HA 0.652 4.972 4.320 -0.000 0.000 0.297 43 A C -0.815 176.841 177.584 0.120 0.000 1.062 43 A CA -0.297 51.761 52.037 0.036 0.000 0.686 43 A CB 1.142 20.162 19.000 0.034 0.000 1.285 43 A HN 0.319 nan 8.150 nan 0.000 0.403 44 A N 0.148 122.939 122.820 -0.048 0.000 2.366 44 A HA 0.651 4.971 4.320 -0.000 0.000 0.249 44 A C 0.249 177.635 177.584 -0.329 0.000 1.084 44 A CA 0.460 52.095 52.037 -0.669 0.000 0.794 44 A CB -0.803 17.533 19.000 -1.107 0.000 1.034 44 A HN 1.834 nan 8.150 nan 0.000 0.491 45 F N -0.413 119.463 119.950 -0.124 0.000 3.034 45 F HA -0.197 4.330 4.527 -0.000 0.000 0.286 45 F C 0.890 176.907 175.800 0.362 0.000 0.804 45 F CA 0.833 58.982 58.000 0.249 0.000 1.161 45 F CB -1.594 37.513 39.000 0.178 0.000 1.317 45 F HN 0.568 nan 8.300 nan 0.000 0.453 46 S N 1.451 117.333 115.700 0.304 0.000 2.475 46 S HA 0.634 5.104 4.470 -0.000 0.000 0.298 46 S C -1.720 172.833 174.600 -0.079 0.000 1.119 46 S CA -1.339 56.955 58.200 0.157 0.000 1.085 46 S CB 1.503 64.760 63.200 0.096 0.000 1.028 46 S HN 0.070 nan 8.310 nan 0.000 0.489 47 P HA 0.380 nan 4.420 nan 0.000 0.278 47 P C -0.933 176.196 177.300 -0.285 0.000 1.258 47 P CA -0.596 62.043 63.100 -0.770 0.000 0.811 47 P CB 0.925 31.967 31.700 -1.097 0.000 1.063 48 V N -1.293 118.493 119.914 -0.214 0.000 2.459 48 V HA 0.630 4.750 4.120 -0.000 0.000 0.295 48 V C 0.009 176.064 176.094 -0.065 0.000 1.029 48 V CA -0.522 61.736 62.300 -0.069 0.000 0.874 48 V CB 0.460 32.285 31.823 0.003 0.000 0.985 48 V HN 0.678 nan 8.190 nan 0.000 0.438 49 c N 2.837 121.417 118.600 -0.032 0.000 3.157 49 c HA 0.991 5.561 4.570 -0.000 0.000 0.368 49 c C 0.905 174.995 174.090 -0.000 0.000 1.623 49 c CA 0.388 56.704 56.329 -0.021 0.000 1.530 49 c CB 1.870 44.365 42.510 -0.024 0.000 2.152 49 c HN 1.211 nan 8.230 nan 0.000 0.456 50 T N -1.426 113.129 114.554 0.002 0.000 2.544 50 T HA 0.377 4.727 4.350 -0.000 0.000 0.244 50 T C 0.767 175.471 174.700 0.007 0.000 0.829 50 T CA -0.234 61.871 62.100 0.009 0.000 1.210 50 T CB 0.258 69.132 68.868 0.010 0.000 1.487 50 T HN 0.371 nan 8.240 nan 0.000 0.488 51 K N 1.590 121.995 120.400 0.009 0.000 2.113 51 K HA -0.111 4.208 4.320 -0.000 0.000 0.208 51 K C 1.851 178.455 176.600 0.007 0.000 1.047 51 K CA 2.422 58.714 56.287 0.008 0.000 0.928 51 K CB -0.009 32.495 32.500 0.008 0.000 0.716 51 K HN 0.744 nan 8.250 nan 0.000 0.446 52 E N -2.060 118.144 120.200 0.008 0.000 2.629 52 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 52 E C -0.030 176.576 176.600 0.010 0.000 0.977 52 E CA -0.142 56.264 56.400 0.009 0.000 1.663 52 E CB -0.474 29.232 29.700 0.011 0.000 2.258 52 E HN 0.102 nan 8.360 nan 0.000 1.079 53 L N 2.550 123.780 121.223 0.011 0.000 2.456 53 L HA 0.177 4.517 4.340 -0.000 0.000 0.277 53 L C -0.571 176.302 176.870 0.006 0.000 1.124 53 L CA -0.039 54.809 54.840 0.014 0.000 0.880 53 L CB 0.400 42.470 42.059 0.017 0.000 1.192 53 L HN 0.204 nan 8.230 nan 0.000 0.463 54 c N 2.664 121.267 118.600 0.004 0.000 2.382 54 c HA 0.846 5.416 4.570 -0.000 0.000 0.327 54 c C 0.451 174.532 174.090 -0.015 0.000 1.250 54 c CA -0.485 55.827 56.329 -0.029 0.000 1.707 54 c CB 1.165 43.648 42.510 -0.044 0.000 2.272 54 c HN 0.877 nan 8.230 nan 0.000 0.506 55 T N -1.016 113.502 114.554 -0.060 0.000 2.787 55 T HA 0.593 4.943 4.350 -0.000 0.000 0.297 55 T C -0.507 174.134 174.700 -0.098 0.000 1.221 55 T CA -0.427 61.689 62.100 0.026 0.000 1.006 55 T CB 0.864 69.782 68.868 0.082 0.000 1.328 55 T HN 0.234 nan 8.240 nan 0.000 0.509 56 F N 0.260 120.261 119.950 0.085 0.000 2.750 56 F HA 0.437 4.963 4.527 -0.000 0.000 0.297 56 F C 1.437 177.293 175.800 0.094 0.000 1.138 56 F CA -0.845 57.219 58.000 0.107 0.000 1.346 56 F CB 0.305 39.380 39.000 0.124 0.000 0.965 56 F HN 0.355 nan 8.300 nan 0.000 0.514 57 R N 1.526 122.133 120.500 0.178 0.000 3.268 57 R HA 0.093 4.433 4.340 -0.000 0.000 0.217 57 R C -0.955 175.419 176.300 0.123 0.000 1.568 57 R CA -0.060 56.119 56.100 0.133 0.000 1.322 57 R CB -0.556 29.803 30.300 0.098 0.000 1.280 57 R HN 0.027 nan 8.270 nan 0.000 0.667 58 D N 2.777 123.260 120.400 0.138 0.000 2.427 58 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 58 D C -0.624 175.726 176.300 0.083 0.000 1.076 58 D CA -0.518 53.574 54.000 0.152 0.000 0.849 58 D CB 0.871 41.771 40.800 0.166 0.000 1.052 58 D HN 0.253 nan 8.370 nan 0.000 0.515 62 Q N 0.208 119.967 119.800 -0.068 0.000 2.436 62 Q HA 0.148 4.488 4.340 -0.000 0.000 0.209 62 Q C 1.292 177.286 176.000 -0.010 0.000 0.965 62 Q CA 0.776 56.567 55.803 -0.020 0.000 0.910 62 Q CB -0.157 28.587 28.738 0.009 0.000 0.980 62 Q HN 0.748 nan 8.270 nan 0.000 0.491 63 L N 0.490 121.681 121.223 -0.053 0.000 2.551 63 L HA -0.123 4.217 4.340 -0.000 0.000 0.228 63 L C 1.490 178.354 176.870 -0.010 0.000 1.153 63 L CA 0.736 55.527 54.840 -0.082 0.000 0.851 63 L CB -0.208 41.673 42.059 -0.296 0.000 0.959 63 L HN 0.248 nan 8.230 nan 0.000 0.451 64 E N 0.236 120.490 120.200 0.089 0.000 2.347 64 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 64 E C 1.734 178.364 176.600 0.051 0.000 1.008 64 E CA 0.502 56.974 56.400 0.121 0.000 0.852 64 E CB 0.108 29.879 29.700 0.118 0.000 0.783 64 E HN 0.460 nan 8.360 nan 0.000 0.505 65 K N 0.837 121.253 120.400 0.026 0.000 2.296 65 K HA 0.085 4.405 4.320 -0.000 0.000 0.200 65 K C 0.811 177.414 176.600 0.005 0.000 1.048 65 K CA 0.174 56.468 56.287 0.012 0.000 0.966 65 K CB 0.229 32.732 32.500 0.006 0.000 0.754 65 K HN -0.015 nan 8.250 nan 0.000 0.466 66 A N 1.872 124.693 122.820 0.001 0.000 2.425 66 A HA 0.059 4.379 4.320 -0.000 0.000 0.249 66 A C 0.186 177.772 177.584 0.003 0.000 1.084 66 A CA -0.253 51.781 52.037 -0.006 0.000 0.781 66 A CB 0.150 19.140 19.000 -0.017 0.000 1.019 66 A HN 0.169 nan 8.150 nan 0.000 0.490 67 N N 0.793 119.494 118.700 0.001 0.000 2.843 67 N HA 0.380 5.120 4.740 -0.000 0.000 0.284 67 N C -0.318 175.199 175.510 0.012 0.000 1.274 67 N CA 0.648 53.703 53.050 0.007 0.000 1.045 67 N CB 0.018 38.507 38.487 0.003 0.000 1.370 67 N HN 0.769 nan 8.380 nan 0.000 0.525 68 A N 0.009 122.839 122.820 0.016 0.000 2.593 68 A HA 0.428 4.748 4.320 -0.000 0.000 0.290 68 A C -0.807 176.794 177.584 0.028 0.000 1.126 68 A CA -0.660 51.392 52.037 0.024 0.000 0.695 68 A CB 1.369 20.386 19.000 0.027 0.000 1.290 68 A HN 0.176 nan 8.150 nan 0.000 0.414 69 E N 0.555 120.776 120.200 0.035 0.000 2.129 69 E HA 0.447 4.797 4.350 -0.000 0.000 0.283 69 E C -0.795 175.824 176.600 0.032 0.000 1.080 69 E CA 0.118 56.543 56.400 0.042 0.000 0.867 69 E CB 0.533 30.259 29.700 0.044 0.000 1.056 69 E HN 0.406 nan 8.360 nan 0.000 0.404 70 V N 6.453 126.373 119.914 0.011 0.000 2.498 70 V HA 0.243 4.363 4.120 -0.000 0.000 0.279 70 V C 0.155 176.228 176.094 -0.036 0.000 1.048 70 V CA -0.403 61.844 62.300 -0.090 0.000 0.967 70 V CB 0.722 32.343 31.823 -0.337 0.000 0.988 70 V HN 0.608 nan 8.190 nan 0.000 0.473 71 L N 4.987 126.184 121.223 -0.044 0.000 2.442 71 L HA 0.596 4.936 4.340 -0.000 0.000 0.261 71 L C 0.253 177.106 176.870 -0.028 0.000 1.000 71 L CA -0.425 54.424 54.840 0.015 0.000 0.882 71 L CB 1.430 43.512 42.059 0.039 0.000 1.207 71 L HN 0.721 nan 8.230 nan 0.000 0.443 72 A N 4.916 127.771 122.820 0.057 0.000 2.363 72 A HA 0.784 5.103 4.320 -0.000 0.000 0.270 72 A C -0.314 177.335 177.584 0.109 0.000 1.121 72 A CA -0.016 52.112 52.037 0.151 0.000 0.800 72 A CB 0.306 19.507 19.000 0.335 0.000 1.052 72 A HN 0.661 nan 8.150 nan 0.000 0.493 73 I N 1.986 122.502 120.570 -0.089 0.000 2.533 73 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 73 I C 0.045 175.832 176.117 -0.550 0.000 1.056 73 I CA -0.279 60.791 61.300 -0.384 0.000 1.057 73 I CB 2.427 39.919 38.000 -0.845 0.000 1.240 73 I HN 0.752 nan 8.210 nan 0.000 0.423 74 S N 3.395 118.744 115.700 -0.584 0.000 2.579 74 S HA 0.411 4.881 4.470 -0.000 0.000 0.272 74 S C 0.238 174.624 174.600 -0.356 0.000 1.141 74 S CA -0.692 57.077 58.200 -0.719 0.000 0.843 74 S CB 1.778 64.146 63.200 -1.386 0.000 1.122 74 S HN 0.526 nan 8.310 nan 0.000 0.468 75 V N -1.334 118.423 119.914 -0.261 0.000 3.510 75 V HA 0.158 4.278 4.120 -0.000 0.000 0.270 75 V C 0.344 176.366 176.094 -0.120 0.000 1.201 75 V CA 0.309 62.507 62.300 -0.171 0.000 1.166 75 V CB -1.546 30.175 31.823 -0.170 0.000 0.825 75 V HN 0.763 nan 8.190 nan 0.000 0.484 76 D N 2.268 122.601 120.400 -0.112 0.000 2.354 76 D HA 0.171 4.811 4.640 -0.000 0.000 0.238 76 D C 0.837 177.233 176.300 0.160 0.000 1.250 76 D CA 0.979 54.989 54.000 0.017 0.000 0.911 76 D CB 1.055 41.849 40.800 -0.010 0.000 1.163 76 D HN 0.614 nan 8.370 nan 0.000 0.456 77 S N -0.210 115.656 115.700 0.276 0.000 2.632 77 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 77 S C -1.953 172.640 174.600 -0.012 0.000 1.260 77 S CA -1.081 57.256 58.200 0.229 0.000 1.010 77 S CB 1.876 65.286 63.200 0.350 0.000 0.965 77 S HN 0.059 nan 8.310 nan 0.000 0.534 78 P HA -0.083 nan 4.420 nan 0.000 0.215 78 P C 1.213 178.352 177.300 -0.268 0.000 1.153 78 P CA 1.213 63.953 63.100 -0.600 0.000 0.853 78 P CB -0.067 30.634 31.700 -1.665 0.000 0.788 79 W N -1.004 120.284 121.300 -0.020 0.000 2.342 79 W HA -0.165 4.495 4.660 -0.000 0.000 0.297 79 W C 2.618 179.218 176.519 0.134 0.000 1.213 79 W CA 0.683 58.093 57.345 0.108 0.000 1.251 79 W CB -1.662 27.887 29.460 0.149 0.000 1.136 79 W HN 0.085 nan 8.180 nan 0.000 0.526 80 C N 0.351 119.875 119.300 0.373 0.000 2.476 80 C HA -0.111 4.349 4.460 -0.000 0.000 0.278 80 C C 2.799 177.971 174.990 0.305 0.000 1.274 80 C CA 0.848 60.087 59.018 0.368 0.000 1.713 80 C CB -1.226 26.708 27.740 0.324 0.000 2.039 80 C HN 0.196 nan 8.230 nan 0.000 0.484 81 L N 1.092 122.422 121.223 0.178 0.000 2.083 81 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 81 L C 2.699 179.675 176.870 0.176 0.000 1.083 81 L CA 1.912 56.852 54.840 0.166 0.000 0.752 81 L CB -0.786 41.328 42.059 0.092 0.000 0.899 81 L HN 0.328 nan 8.230 nan 0.000 0.433 82 K N 1.068 121.546 120.400 0.130 0.000 2.063 82 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 82 K C 2.062 178.761 176.600 0.166 0.000 1.048 82 K CA 1.630 57.984 56.287 0.112 0.000 0.928 82 K CB -0.138 32.431 32.500 0.114 0.000 0.713 82 K HN -0.084 nan 8.250 nan 0.000 0.442 83 K N -0.288 120.274 120.400 0.270 0.000 2.026 83 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 83 K C 1.953 178.789 176.600 0.394 0.000 1.048 83 K CA 1.512 58.004 56.287 0.341 0.000 0.929 83 K CB -0.772 32.007 32.500 0.465 0.000 0.713 83 K HN 0.198 nan 8.250 nan 0.000 0.439 84 F N 1.723 121.772 119.950 0.165 0.000 2.102 84 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 84 F C 2.099 177.848 175.800 -0.085 0.000 1.105 84 F CA 2.007 59.920 58.000 -0.145 0.000 1.239 84 F CB -0.441 38.260 39.000 -0.497 0.000 0.991 84 F HN 0.060 nan 8.300 nan 0.000 0.474 85 K N 0.170 120.521 120.400 -0.083 0.000 2.032 85 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 85 K C 1.784 178.248 176.600 -0.226 0.000 1.048 85 K CA 2.117 58.264 56.287 -0.233 0.000 0.927 85 K CB -0.438 31.992 32.500 -0.116 0.000 0.712 85 K HN 0.276 nan 8.250 nan 0.000 0.441 86 D N 0.649 120.994 120.400 -0.092 0.000 2.144 86 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 86 D C 1.729 177.982 176.300 -0.078 0.000 0.978 86 D CA 1.106 55.067 54.000 -0.066 0.000 0.833 86 D CB -0.037 40.766 40.800 0.006 0.000 0.961 86 D HN 0.440 nan 8.370 nan 0.000 0.470 87 E N 0.373 120.537 120.200 -0.060 0.000 2.152 87 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 87 E C 0.786 177.304 176.600 -0.137 0.000 0.983 87 E CA 0.583 56.956 56.400 -0.045 0.000 0.818 87 E CB -0.101 29.647 29.700 0.080 0.000 0.758 87 E HN 0.269 nan 8.360 nan 0.000 0.467 88 N N 0.266 118.794 118.700 -0.287 0.000 2.235 88 N HA 0.122 4.862 4.740 -0.000 0.000 0.209 88 N C -0.691 174.653 175.510 -0.276 0.000 1.122 88 N CA -0.112 52.745 53.050 -0.320 0.000 0.845 88 N CB 0.441 38.600 38.487 -0.547 0.000 1.004 88 N HN -0.029 nan 8.380 nan 0.000 0.499 89 R N 0.418 120.781 120.500 -0.228 0.000 3.387 89 R HA -0.185 4.155 4.340 -0.000 0.000 0.254 89 R C -0.853 175.288 176.300 -0.265 0.000 1.006 89 R CA 0.340 56.322 56.100 -0.197 0.000 0.677 89 R CB -2.076 28.143 30.300 -0.134 0.000 1.063 89 R HN 0.359 nan 8.270 nan 0.000 0.453 90 L N -0.111 120.873 121.223 -0.399 0.000 2.360 90 L HA 0.163 4.503 4.340 -0.000 0.000 0.276 90 L C 1.739 178.266 176.870 -0.571 0.000 1.121 90 L CA 0.328 54.788 54.840 -0.633 0.000 0.845 90 L CB 1.042 42.504 42.059 -0.995 0.000 1.143 90 L HN 0.287 nan 8.230 nan 0.000 0.452 91 A N 4.575 127.117 122.820 -0.463 0.000 2.016 91 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 91 A C 0.797 178.269 177.584 -0.186 0.000 1.162 91 A CA 0.385 52.282 52.037 -0.235 0.000 0.662 91 A CB -0.288 18.665 19.000 -0.079 0.000 0.812 91 A HN 0.636 nan 8.150 nan 0.000 0.450 92 F N -0.666 119.257 119.950 -0.044 0.000 2.352 92 F HA 0.609 5.136 4.527 -0.000 0.000 0.304 92 F C 0.005 175.794 175.800 -0.018 0.000 1.215 92 F CA -1.811 56.173 58.000 -0.026 0.000 1.121 92 F CB -0.279 38.707 39.000 -0.023 0.000 1.329 92 F HN -0.132 nan 8.300 nan 0.000 0.528 93 N N 0.075 118.953 118.700 0.296 0.000 2.498 93 N HA 0.503 5.243 4.740 -0.000 0.000 0.287 93 N C -1.510 174.149 175.510 0.248 0.000 1.097 93 N CA -0.378 52.776 53.050 0.174 0.000 0.973 93 N CB 1.243 39.796 38.487 0.109 0.000 1.153 93 N HN 0.464 nan 8.380 nan 0.000 0.472 94 L N 2.425 123.740 121.223 0.153 0.000 2.305 94 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 94 L C -0.533 176.374 176.870 0.061 0.000 1.013 94 L CA -0.252 54.696 54.840 0.179 0.000 0.819 94 L CB 1.058 43.249 42.059 0.220 0.000 1.227 94 L HN 0.295 nan 8.230 nan 0.000 0.417 95 L N 1.558 122.792 121.223 0.018 0.000 2.325 95 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 95 L C 0.454 177.258 176.870 -0.110 0.000 1.054 95 L CA -0.476 54.329 54.840 -0.058 0.000 0.804 95 L CB 1.785 43.811 42.059 -0.055 0.000 1.200 95 L HN 0.592 nan 8.230 nan 0.000 0.436 96 S N 0.604 116.224 115.700 -0.132 0.000 2.422 96 S HA 0.146 4.616 4.470 -0.000 0.000 0.308 96 S C -0.253 174.290 174.600 -0.095 0.000 1.097 96 S CA -0.638 57.488 58.200 -0.122 0.000 1.099 96 S CB 0.566 63.672 63.200 -0.156 0.000 0.976 96 S HN 0.623 nan 8.310 nan 0.000 0.471 97 D N 4.190 124.525 120.400 -0.107 0.000 3.179 97 D HA 0.147 4.787 4.640 -0.000 0.000 0.267 97 D C 0.686 176.969 176.300 -0.027 0.000 1.348 97 D CA -0.471 53.474 54.000 -0.092 0.000 0.897 97 D CB -0.411 40.302 40.800 -0.145 0.000 1.062 97 D HN 0.727 nan 8.370 nan 0.000 0.494 98 Y N 0.861 121.100 120.300 -0.101 0.000 2.298 98 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 98 Y C 1.068 176.941 175.900 -0.044 0.000 1.164 98 Y CA 1.370 59.433 58.100 -0.062 0.000 1.229 98 Y CB 0.157 38.592 38.460 -0.041 0.000 0.977 98 Y HN 0.183 nan 8.280 nan 0.000 0.538 99 N N 0.493 119.249 118.700 0.093 0.000 2.276 99 N HA 0.031 4.771 4.740 -0.000 0.000 0.212 99 N C -0.110 175.376 175.510 -0.040 0.000 1.127 99 N CA 0.232 53.303 53.050 0.034 0.000 0.834 99 N CB 0.209 38.734 38.487 0.064 0.000 1.014 99 N HN 0.183 nan 8.380 nan 0.000 0.491 100 R N -0.132 120.324 120.500 -0.073 0.000 3.946 100 R HA -0.185 4.155 4.340 -0.000 0.000 0.329 100 R C 0.668 176.920 176.300 -0.079 0.000 1.209 100 R CA 0.625 56.668 56.100 -0.095 0.000 0.909 100 R CB -1.721 28.498 30.300 -0.136 0.000 1.355 100 R HN 0.377 nan 8.270 nan 0.000 0.539 101 E N 0.650 120.814 120.200 -0.060 0.000 1.998 101 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 101 E C 2.057 178.629 176.600 -0.047 0.000 1.003 101 E CA 1.589 57.961 56.400 -0.047 0.000 0.829 101 E CB -0.382 29.297 29.700 -0.035 0.000 0.777 101 E HN 0.194 nan 8.360 nan 0.000 0.460 102 V N 3.008 122.854 119.914 -0.113 0.000 2.252 102 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 102 V C 2.660 178.757 176.094 0.005 0.000 1.056 102 V CA 2.215 64.419 62.300 -0.159 0.000 1.022 102 V CB -0.997 30.510 31.823 -0.528 0.000 0.641 102 V HN 0.385 nan 8.190 nan 0.000 0.445 103 I N -1.843 118.758 120.570 0.051 0.000 2.399 103 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 103 I C 2.318 178.549 176.117 0.190 0.000 1.146 103 I CA 1.882 63.238 61.300 0.092 0.000 1.412 103 I CB -0.589 37.487 38.000 0.126 0.000 1.076 103 I HN 0.235 nan 8.210 nan 0.000 0.432 104 K N 0.733 121.213 120.400 0.132 0.000 2.098 104 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 104 K C 2.148 178.839 176.600 0.150 0.000 1.051 104 K CA 0.992 57.385 56.287 0.176 0.000 0.957 104 K CB -0.195 32.289 32.500 -0.026 0.000 0.738 104 K HN 0.227 nan 8.250 nan 0.000 0.447 105 L N 0.359 121.647 121.223 0.108 0.000 2.079 105 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 105 L C 1.486 178.396 176.870 0.067 0.000 1.081 105 L CA 1.821 56.725 54.840 0.107 0.000 0.752 105 L CB -0.273 41.891 42.059 0.175 0.000 0.896 105 L HN 0.152 nan 8.230 nan 0.000 0.433 106 Y N -0.497 119.719 120.300 -0.140 0.000 2.457 106 Y HA 0.201 4.751 4.550 -0.000 0.000 0.263 106 Y C 1.139 176.915 175.900 -0.207 0.000 1.164 106 Y CA -0.169 57.778 58.100 -0.255 0.000 1.274 106 Y CB -0.655 37.467 38.460 -0.563 0.000 1.097 106 Y HN 0.413 nan 8.280 nan 0.000 0.523 107 N N 0.313 119.006 118.700 -0.011 0.000 2.705 107 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 107 N C -1.189 174.132 175.510 -0.316 0.000 1.008 107 N CA 0.915 53.878 53.050 -0.145 0.000 0.742 107 N CB -1.013 37.389 38.487 -0.141 0.000 0.906 107 N HN 0.085 nan 8.380 nan 0.000 0.541 108 V N -0.734 119.002 119.914 -0.296 0.000 2.405 108 V HA 0.567 4.687 4.120 -0.000 0.000 0.253 108 V C -0.563 175.374 176.094 -0.261 0.000 0.963 108 V CA -0.675 61.408 62.300 -0.362 0.000 1.003 108 V CB -0.639 30.913 31.823 -0.451 0.000 1.251 108 V HN 0.333 nan 8.190 nan 0.000 0.520 109 Y N -1.374 118.796 120.300 -0.216 0.000 2.524 109 Y HA 0.749 5.299 4.550 -0.000 0.000 0.347 109 Y C -0.550 175.233 175.900 -0.196 0.000 1.005 109 Y CA -1.604 56.395 58.100 -0.168 0.000 1.025 109 Y CB 1.280 39.684 38.460 -0.093 0.000 1.275 109 Y HN 0.312 nan 8.280 nan 0.000 0.460 110 H N 3.456 122.622 119.070 0.160 0.000 2.562 110 H HA 0.194 4.750 4.556 -0.000 0.000 0.314 110 H C 0.480 175.905 175.328 0.162 0.000 1.079 110 H CA 0.014 56.119 56.048 0.094 0.000 1.349 110 H CB 1.819 31.604 29.762 0.038 0.000 1.432 110 H HN 0.920 nan 8.280 nan 0.000 0.479 111 E N 1.623 121.982 120.200 0.266 0.000 2.038 111 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 111 E C 0.125 176.789 176.600 0.106 0.000 1.000 111 E CA 1.349 57.858 56.400 0.181 0.000 0.803 111 E CB 0.440 30.219 29.700 0.131 0.000 0.750 111 E HN 0.577 nan 8.360 nan 0.000 0.448 112 D N -0.009 120.446 120.400 0.093 0.000 2.470 112 D HA 0.124 4.763 4.640 -0.000 0.000 0.233 112 D C -1.666 174.637 176.300 0.005 0.000 1.372 112 D CA -0.411 53.612 54.000 0.039 0.000 0.994 112 D CB 0.892 41.705 40.800 0.021 0.000 1.377 112 D HN -0.102 nan 8.370 nan 0.000 0.586 113 L N 4.186 125.395 121.223 -0.022 0.000 2.265 113 L HA 0.380 4.720 4.340 -0.000 0.000 0.289 113 L C 0.815 177.650 176.870 -0.059 0.000 1.033 113 L CA 0.090 54.873 54.840 -0.095 0.000 0.814 113 L CB 0.451 42.413 42.059 -0.160 0.000 1.203 113 L HN 0.477 nan 8.230 nan 0.000 0.423 114 K N 4.225 124.592 120.400 -0.055 0.000 3.020 114 K HA -0.265 4.055 4.320 -0.000 0.000 0.266 114 K C 0.939 177.529 176.600 -0.018 0.000 1.067 114 K CA 0.716 56.984 56.287 -0.032 0.000 0.780 114 K CB -1.776 30.707 32.500 -0.027 0.000 1.220 114 K HN 1.239 nan 8.250 nan 0.000 0.483 115 G N -0.297 108.493 108.800 -0.016 0.000 2.284 115 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 115 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 115 G C 0.128 175.022 174.900 -0.009 0.000 1.009 115 G CA 0.022 45.117 45.100 -0.009 0.000 0.625 115 G HN 0.146 nan 8.290 nan 0.000 0.501 116 L N 1.691 122.907 121.223 -0.012 0.000 2.410 116 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 116 L C 0.908 177.772 176.870 -0.010 0.000 1.152 116 L CA -0.080 54.752 54.840 -0.013 0.000 0.855 116 L CB 0.777 42.828 42.059 -0.014 0.000 1.129 116 L HN 0.155 nan 8.230 nan 0.000 0.463 120 A N 3.008 125.874 122.820 0.078 0.000 2.488 120 A HA 0.527 4.846 4.320 -0.000 0.000 0.249 120 A C 0.241 177.915 177.584 0.150 0.000 1.083 120 A CA 0.082 52.183 52.037 0.107 0.000 0.768 120 A CB 0.016 19.060 19.000 0.074 0.000 1.017 120 A HN 0.772 nan 8.150 nan 0.000 0.496 121 K N 1.531 121.946 120.400 0.024 0.000 2.138 121 K HA 0.244 4.564 4.320 -0.000 0.000 0.251 121 K C -0.075 176.587 176.600 0.104 0.000 1.015 121 K CA -0.372 55.873 56.287 -0.071 0.000 0.917 121 K CB 0.726 32.953 32.500 -0.455 0.000 1.021 121 K HN 0.649 nan 8.250 nan 0.000 0.485 122 R N 1.041 121.623 120.500 0.137 0.000 2.272 122 R HA 0.221 4.561 4.340 -0.000 0.000 0.334 122 R C -0.665 175.711 176.300 0.127 0.000 1.117 122 R CA -0.191 56.052 56.100 0.237 0.000 0.966 122 R CB 0.501 30.969 30.300 0.279 0.000 1.049 122 R HN 0.556 nan 8.270 nan 0.000 0.477 123 A N 2.531 125.516 122.820 0.273 0.000 2.469 123 A HA 0.736 5.056 4.320 -0.000 0.000 0.299 123 A C -1.051 176.818 177.584 0.475 0.000 1.098 123 A CA -0.651 51.508 52.037 0.203 0.000 0.737 123 A CB 1.937 20.995 19.000 0.096 0.000 1.312 123 A HN 0.368 nan 8.150 nan 0.000 0.414 124 V N 0.849 120.945 119.914 0.304 0.000 2.623 124 V HA 0.612 4.732 4.120 -0.000 0.000 0.304 124 V C -1.586 174.578 176.094 0.116 0.000 1.054 124 V CA -0.250 62.279 62.300 0.383 0.000 0.882 124 V CB 1.198 33.271 31.823 0.417 0.000 1.002 124 V HN 0.708 nan 8.190 nan 0.000 0.424 125 F N 4.260 124.408 119.950 0.331 0.000 2.556 125 F HA 0.685 5.212 4.527 -0.000 0.000 0.314 125 F C -0.097 175.886 175.800 0.305 0.000 1.106 125 F CA -0.790 57.393 58.000 0.304 0.000 0.911 125 F CB 2.009 41.227 39.000 0.364 0.000 1.190 125 F HN 0.222 nan 8.300 nan 0.000 0.448 126 I N 3.959 124.809 120.570 0.468 0.000 2.410 126 I HA 0.467 4.637 4.170 -0.000 0.000 0.286 126 I C -1.085 175.208 176.117 0.294 0.000 1.009 126 I CA -0.884 60.617 61.300 0.337 0.000 1.111 126 I CB 1.679 39.848 38.000 0.282 0.000 1.262 126 I HN 0.201 nan 8.210 nan 0.000 0.443 127 V N 6.541 126.603 119.914 0.247 0.000 2.459 127 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 127 V C 0.237 176.412 176.094 0.135 0.000 1.029 127 V CA -0.942 61.481 62.300 0.206 0.000 0.874 127 V CB 1.872 33.832 31.823 0.227 0.000 0.985 127 V HN 0.644 nan 8.190 nan 0.000 0.438 128 K N 4.521 124.984 120.400 0.104 0.000 2.168 128 K HA 0.260 4.580 4.320 -0.000 0.000 0.258 128 K C -1.753 174.871 176.600 0.040 0.000 1.010 128 K CA -1.418 54.907 56.287 0.064 0.000 0.929 128 K CB 0.625 33.155 32.500 0.049 0.000 0.998 128 K HN 0.318 nan 8.250 nan 0.000 0.479 129 P HA -0.244 nan 4.420 nan 0.000 0.223 129 P C 0.293 177.571 177.300 -0.037 0.000 1.140 129 P CA 1.350 64.450 63.100 -0.000 0.000 0.783 129 P CB 0.085 31.786 31.700 0.000 0.000 0.759 130 D N -2.591 117.785 120.400 -0.040 0.000 2.259 130 D HA 0.029 4.669 4.640 -0.000 0.000 0.216 130 D C 1.387 177.604 176.300 -0.138 0.000 0.961 130 D CA 1.334 55.285 54.000 -0.082 0.000 0.878 130 D CB -0.236 40.535 40.800 -0.050 0.000 1.009 130 D HN 0.207 nan 8.370 nan 0.000 0.490 131 G N 0.890 109.653 108.800 -0.063 0.000 2.240 131 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.181 131 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.181 131 G C 0.163 175.092 174.900 0.048 0.000 1.028 131 G CA 0.102 45.180 45.100 -0.038 0.000 0.760 131 G HN 0.604 nan 8.290 nan 0.000 0.508 132 T N -1.053 113.534 114.554 0.054 0.000 2.829 132 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 132 T C 0.255 175.028 174.700 0.122 0.000 0.990 132 T CA -0.704 61.442 62.100 0.076 0.000 1.028 132 T CB 2.553 71.451 68.868 0.051 0.000 0.951 132 T HN 0.638 nan 8.240 nan 0.000 0.460 133 V N 3.351 123.352 119.914 0.145 0.000 2.390 133 V HA 0.332 4.452 4.120 -0.000 0.000 0.260 133 V C 1.454 177.647 176.094 0.164 0.000 1.043 133 V CA 0.152 62.573 62.300 0.202 0.000 1.047 133 V CB -0.604 31.354 31.823 0.226 0.000 1.066 133 V HN 1.187 nan 8.190 nan 0.000 0.481 134 A N 4.731 127.660 122.820 0.183 0.000 2.178 134 A HA 0.229 4.549 4.320 -0.000 0.000 0.211 134 A C 0.428 178.158 177.584 0.243 0.000 1.157 134 A CA 0.592 52.729 52.037 0.167 0.000 0.780 134 A CB 0.110 19.193 19.000 0.138 0.000 0.828 134 A HN 0.751 nan 8.150 nan 0.000 0.476 135 Y N -1.166 119.187 120.300 0.089 0.000 2.581 135 Y HA 0.561 5.111 4.550 0.000 0.000 0.337 135 Y C -1.065 174.852 175.900 0.027 0.000 1.108 135 Y CA -1.388 56.747 58.100 0.058 0.000 1.033 135 Y CB 1.273 39.767 38.460 0.058 0.000 1.318 135 Y HN 0.043 nan 8.280 nan 0.000 0.459 136 K N 4.281 124.223 120.400 -0.765 0.000 2.570 136 K HA 0.381 4.701 4.320 -0.000 0.000 0.256 136 K C -2.641 173.510 176.600 -0.749 0.000 0.939 136 K CA -0.474 55.357 56.287 -0.759 0.000 0.833 136 K CB 1.501 33.681 32.500 -0.533 0.000 1.318 136 K HN 0.724 nan 8.250 nan 0.000 0.433 137 W N 5.080 125.898 121.300 -0.804 0.000 3.097 137 W HA 0.577 5.237 4.660 0.000 0.000 0.335 137 W C -2.040 174.267 176.519 -0.352 0.000 1.114 137 W CA -0.336 56.708 57.345 -0.502 0.000 1.231 137 W CB 1.422 30.658 29.460 -0.373 0.000 1.388 137 W HN 0.235 nan 8.180 nan 0.000 0.485 138 V N 4.598 123.809 119.914 -1.172 0.000 2.932 138 V HA 0.746 4.866 4.120 -0.000 0.000 0.307 138 V C -0.307 175.112 176.094 -1.125 0.000 1.147 138 V CA -0.811 60.859 62.300 -1.051 0.000 0.951 138 V CB 1.943 33.419 31.823 -0.580 0.000 1.031 138 V HN 0.593 nan 8.190 nan 0.000 0.426 139 T N -1.577 112.444 114.554 -0.888 0.000 2.906 139 T HA 0.556 4.906 4.350 -0.000 0.000 0.295 139 T C -0.338 174.202 174.700 -0.268 0.000 1.061 139 T CA -0.629 61.157 62.100 -0.525 0.000 1.000 139 T CB 2.261 70.899 68.868 -0.383 0.000 1.103 139 T HN 0.530 nan 8.240 nan 0.000 0.486 140 D N 0.272 120.586 120.400 -0.144 0.000 2.349 140 D HA 0.111 4.750 4.640 -0.000 0.000 0.214 140 D C 0.210 176.588 176.300 0.130 0.000 1.063 140 D CA -0.053 53.949 54.000 0.004 0.000 0.847 140 D CB 0.205 40.989 40.800 -0.026 0.000 0.933 140 D HN 0.444 nan 8.370 nan 0.000 0.513 141 N N 0.975 119.702 118.700 0.045 0.000 2.462 141 N HA 0.108 4.848 4.740 -0.000 0.000 0.242 141 N C -1.945 173.612 175.510 0.078 0.000 1.010 141 N CA -1.905 51.174 53.050 0.048 0.000 0.939 141 N CB 1.613 40.119 38.487 0.032 0.000 1.127 141 N HN -0.163 nan 8.380 nan 0.000 0.509 142 P HA -0.041 nan 4.420 nan 0.000 0.217 142 P C 0.952 178.295 177.300 0.071 0.000 1.150 142 P CA 1.022 64.166 63.100 0.074 0.000 0.832 142 P CB 0.318 31.981 31.700 -0.062 0.000 0.787 143 L N -1.487 119.757 121.223 0.034 0.000 2.693 143 L HA 0.056 4.396 4.340 -0.000 0.000 0.242 143 L C 0.573 177.473 176.870 0.050 0.000 1.157 143 L CA 0.104 54.960 54.840 0.027 0.000 0.929 143 L CB -1.092 40.968 42.059 0.002 0.000 1.103 143 L HN -0.086 nan 8.230 nan 0.000 0.430 144 N N 1.461 120.214 118.700 0.088 0.000 2.801 144 N HA 0.042 4.782 4.740 -0.000 0.000 0.235 144 N C -0.100 175.502 175.510 0.153 0.000 1.069 144 N CA -0.148 52.973 53.050 0.118 0.000 0.946 144 N CB 0.456 39.031 38.487 0.148 0.000 1.212 144 N HN 0.135 nan 8.380 nan 0.000 0.509 145 E N 2.499 122.746 120.200 0.078 0.000 2.414 145 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 145 E C -2.014 174.503 176.600 -0.139 0.000 1.000 145 E CA -1.213 55.197 56.400 0.016 0.000 0.914 145 E CB 0.595 30.304 29.700 0.016 0.000 0.948 145 E HN 0.360 nan 8.360 nan 0.000 0.444 146 P HA 0.060 nan 4.420 nan 0.000 0.274 146 P C -0.960 175.839 177.300 -0.834 0.000 1.256 146 P CA -0.318 62.329 63.100 -0.755 0.000 0.795 146 P CB 0.485 31.695 31.700 -0.817 0.000 1.038 147 D N 0.445 120.428 120.400 -0.696 0.000 2.441 147 D HA 0.061 4.701 4.640 -0.000 0.000 0.221 147 D C 0.423 176.497 176.300 -0.377 0.000 1.156 147 D CA -0.067 53.672 54.000 -0.435 0.000 0.896 147 D CB -0.040 40.575 40.800 -0.308 0.000 1.028 147 D HN 0.307 nan 8.370 nan 0.000 0.509 148 Y N 1.469 121.694 120.300 -0.125 0.000 2.224 148 Y HA -0.168 4.381 4.550 -0.000 0.000 0.289 148 Y C 2.100 177.943 175.900 -0.094 0.000 1.146 148 Y CA 0.479 58.520 58.100 -0.099 0.000 1.182 148 Y CB 0.188 38.612 38.460 -0.061 0.000 0.983 148 Y HN 0.324 nan 8.280 nan 0.000 0.524 149 D N 0.159 120.592 120.400 0.055 0.000 2.149 149 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 149 D C 2.036 178.307 176.300 -0.048 0.000 0.990 149 D CA 1.473 55.475 54.000 0.003 0.000 0.839 149 D CB -0.168 40.627 40.800 -0.009 0.000 0.948 149 D HN 0.337 nan 8.370 nan 0.000 0.460 150 E N 0.710 120.853 120.200 -0.094 0.000 2.017 150 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 150 E C 2.124 178.619 176.600 -0.175 0.000 0.997 150 E CA 1.124 57.439 56.400 -0.142 0.000 0.804 150 E CB -0.533 29.053 29.700 -0.190 0.000 0.757 150 E HN 0.067 nan 8.360 nan 0.000 0.448 151 V N 0.435 120.252 119.914 -0.162 0.000 2.380 151 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 151 V C 2.563 178.584 176.094 -0.122 0.000 1.063 151 V CA 1.662 63.868 62.300 -0.156 0.000 1.055 151 V CB -0.689 31.121 31.823 -0.022 0.000 0.657 151 V HN 0.174 nan 8.190 nan 0.000 0.455 152 V N -0.287 119.587 119.914 -0.066 0.000 2.295 152 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 152 V C 2.629 178.679 176.094 -0.075 0.000 1.049 152 V CA 2.136 64.407 62.300 -0.049 0.000 1.024 152 V CB -0.745 31.065 31.823 -0.022 0.000 0.648 152 V HN 0.470 nan 8.190 nan 0.000 0.447 153 R N -0.212 120.231 120.500 -0.094 0.000 2.088 153 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 153 R C 2.398 178.622 176.300 -0.128 0.000 1.136 153 R CA 1.702 57.744 56.100 -0.097 0.000 0.926 153 R CB -0.525 29.715 30.300 -0.100 0.000 0.837 153 R HN 0.473 nan 8.270 nan 0.000 0.429 154 E N 0.475 120.547 120.200 -0.213 0.000 2.147 154 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 154 E C 1.905 178.394 176.600 -0.185 0.000 1.005 154 E CA 1.541 57.774 56.400 -0.279 0.000 0.810 154 E CB -0.278 29.041 29.700 -0.635 0.000 0.736 154 E HN 0.391 nan 8.360 nan 0.000 0.460 155 A N 1.797 124.527 122.820 -0.149 0.000 1.873 155 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 155 A C 1.939 179.497 177.584 -0.042 0.000 1.186 155 A CA 1.480 53.476 52.037 -0.068 0.000 0.616 155 A CB -0.399 18.575 19.000 -0.043 0.000 0.823 155 A HN 0.160 nan 8.150 nan 0.000 0.442 156 N N -0.156 118.516 118.700 -0.047 0.000 2.244 156 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 156 N C 1.646 177.139 175.510 -0.030 0.000 1.016 156 N CA 1.430 54.461 53.050 -0.030 0.000 0.866 156 N CB -0.317 38.152 38.487 -0.030 0.000 0.980 156 N HN 0.694 nan 8.380 nan 0.000 0.430 157 K N 1.371 121.744 120.400 -0.044 0.000 1.985 157 K HA -0.040 4.280 4.320 -0.000 0.000 0.210 157 K C 2.004 178.592 176.600 -0.021 0.000 1.047 157 K CA 1.033 57.299 56.287 -0.036 0.000 0.932 157 K CB -0.178 32.291 32.500 -0.053 0.000 0.716 157 K HN 0.009 nan 8.250 nan 0.000 0.439 158 I N 1.315 121.872 120.570 -0.022 0.000 2.264 158 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 158 I C 2.544 178.665 176.117 0.007 0.000 1.111 158 I CA 1.265 62.566 61.300 0.002 0.000 1.382 158 I CB -0.408 37.601 38.000 0.016 0.000 1.060 158 I HN 0.318 nan 8.210 nan 0.000 0.418 159 A N 1.017 123.838 122.820 0.001 0.000 1.858 159 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 159 A C 2.477 180.062 177.584 0.002 0.000 1.190 159 A CA 1.872 53.911 52.037 0.005 0.000 0.617 159 A CB -1.514 17.488 19.000 0.002 0.000 0.827 159 A HN 0.445 nan 8.150 nan 0.000 0.443 160 G N -0.767 108.031 108.800 -0.003 0.000 2.470 160 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 160 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 160 G C 1.371 176.271 174.900 -0.001 0.000 1.121 160 G CA 0.963 46.061 45.100 -0.003 0.000 0.766 160 G HN 0.664 nan 8.290 nan 0.000 0.553 161 E N -0.114 120.086 120.200 0.001 0.000 2.058 161 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 161 E C 2.021 178.624 176.600 0.005 0.000 0.997 161 E CA 0.808 57.211 56.400 0.004 0.000 0.801 161 E CB -0.176 29.529 29.700 0.008 0.000 0.746 161 E HN 0.415 nan 8.360 nan 0.000 0.450 162 L N 0.728 121.955 121.223 0.007 0.000 2.675 162 L HA -0.048 4.292 4.340 -0.000 0.000 0.238 162 L C 0.522 177.394 176.870 0.003 0.000 1.155 162 L CA 0.112 54.955 54.840 0.006 0.000 0.881 162 L CB -1.031 41.032 42.059 0.007 0.000 1.008 162 L HN -0.124 nan 8.230 nan 0.000 0.443 163 V N 0.000 119.916 119.914 0.003 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.301 62.300 0.001 0.000 1.235 163 V CB 0.000 31.823 31.823 0.001 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556