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 1gua_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREYKLVVLG SGGVGKSALT VQFVQGIFVD EYDPTIEDSY RKQVEVDCQQ DATA SEQUENCE CMLEILDTAG TEQFTAMRDL YMKNGQGFAL VYSITAQSTF NDLQDLREQI DATA SEQUENCE LRVKDTEDVP MILVGNKCDL EDERVVGKEQ GQNLARQWCN CAFLESSAKS DATA SEQUENCE KINVNEIFYD LVRQINR 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 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 R N 1.198 121.673 120.500 -0.042 0.000 2.590 2 R HA 0.262 4.604 4.340 0.003 0.000 0.274 2 R C -0.633 175.531 176.300 -0.228 0.000 1.061 2 R CA 0.124 56.129 56.100 -0.158 0.000 1.081 2 R CB 0.735 30.911 30.300 -0.207 0.000 0.984 2 R HN 0.671 nan 8.270 nan 0.000 0.448 3 E N 3.175 123.191 120.200 -0.308 0.000 2.191 3 E HA 0.167 4.518 4.350 0.003 0.000 0.278 3 E C -1.416 174.920 176.600 -0.439 0.000 0.972 3 E CA -0.534 55.727 56.400 -0.231 0.000 0.804 3 E CB 1.261 30.890 29.700 -0.118 0.000 1.110 3 E HN 0.464 nan 8.360 nan 0.000 0.394 4 Y N 1.471 121.780 120.300 0.015 0.000 2.338 4 Y HA 0.270 4.822 4.550 0.004 0.000 0.333 4 Y C 0.096 175.993 175.900 -0.005 0.000 0.968 4 Y CA -0.771 57.334 58.100 0.007 0.000 1.123 4 Y CB 1.472 39.946 38.460 0.023 0.000 1.165 4 Y HN 0.075 nan 8.280 nan 0.000 0.452 5 K N 5.703 126.155 120.400 0.087 0.000 2.268 5 K HA 0.532 4.853 4.320 0.003 0.000 0.276 5 K C -1.123 175.451 176.600 -0.043 0.000 1.080 5 K CA -0.293 56.006 56.287 0.021 0.000 0.910 5 K CB 0.914 33.410 32.500 -0.007 0.000 1.163 5 K HN 0.567 nan 8.250 nan 0.000 0.465 6 L N 2.412 123.619 121.223 -0.026 0.000 2.334 6 L HA 0.598 4.940 4.340 0.003 0.000 0.273 6 L C -0.362 176.467 176.870 -0.069 0.000 1.013 6 L CA -1.404 53.386 54.840 -0.085 0.000 0.816 6 L CB 1.777 43.856 42.059 0.035 0.000 1.278 6 L HN 0.175 nan 8.230 nan 0.000 0.431 7 V N 2.399 122.240 119.914 -0.122 0.000 2.540 7 V HA 0.392 4.513 4.120 0.003 0.000 0.302 7 V C -0.181 175.984 176.094 0.118 0.000 1.035 7 V CA -0.708 61.609 62.300 0.028 0.000 0.873 7 V CB 2.202 34.112 31.823 0.145 0.000 0.992 7 V HN 0.433 nan 8.190 nan 0.000 0.428 8 V N 6.552 126.546 119.914 0.134 0.000 2.350 8 V HA 0.494 4.616 4.120 0.003 0.000 0.276 8 V C -0.105 176.077 176.094 0.145 0.000 1.028 8 V CA -0.221 62.163 62.300 0.141 0.000 0.860 8 V CB 1.104 33.016 31.823 0.148 0.000 0.990 8 V HN 0.637 nan 8.190 nan 0.000 0.453 9 L N 4.038 125.355 121.223 0.155 0.000 2.303 9 L HA 1.066 5.407 4.340 0.003 0.000 0.266 9 L C 0.517 177.464 176.870 0.128 0.000 1.011 9 L CA -0.334 54.595 54.840 0.148 0.000 0.818 9 L CB 2.199 44.352 42.059 0.156 0.000 1.326 9 L HN 0.840 nan 8.230 nan 0.000 0.435 10 G N -0.185 108.687 108.800 0.121 0.000 2.350 10 G HA2 0.155 4.116 3.960 0.003 0.000 0.304 10 G HA3 0.155 4.116 3.960 0.003 0.000 0.304 10 G C -1.396 173.570 174.900 0.109 0.000 1.421 10 G CA -0.780 44.394 45.100 0.122 0.000 0.934 10 G HN 0.469 nan 8.290 nan 0.000 0.632 11 S N -1.066 114.701 115.700 0.112 0.000 2.617 11 S HA 0.602 5.074 4.470 0.003 0.000 0.259 11 S C 1.193 175.852 174.600 0.099 0.000 1.301 11 S CA 0.288 58.549 58.200 0.101 0.000 0.984 11 S CB 0.952 64.213 63.200 0.102 0.000 0.954 11 S HN 1.560 nan 8.310 nan 0.000 0.572 12 G N -0.803 108.061 108.800 0.108 0.000 2.441 12 G HA2 0.431 4.392 3.960 0.003 0.000 0.243 12 G HA3 0.431 4.392 3.960 0.003 0.000 0.243 12 G C 1.027 175.983 174.900 0.093 0.000 1.281 12 G CA -0.010 45.172 45.100 0.136 0.000 0.854 12 G HN 1.421 nan 8.290 nan 0.000 0.560 13 G N -0.148 108.640 108.800 -0.020 0.000 2.162 13 G HA2 -0.235 3.726 3.960 0.003 0.000 0.260 13 G HA3 -0.235 3.726 3.960 0.003 0.000 0.260 13 G C 1.237 176.011 174.900 -0.210 0.000 0.976 13 G CA 1.014 45.894 45.100 -0.366 0.000 0.655 13 G HN 1.943 nan 8.290 nan 0.000 0.533 14 V N -2.570 117.303 119.914 -0.069 0.000 3.041 14 V HA 0.518 4.640 4.120 0.003 0.000 0.260 14 V C 1.967 178.032 176.094 -0.048 0.000 1.105 14 V CA 1.736 64.019 62.300 -0.028 0.000 1.125 14 V CB -0.164 31.683 31.823 0.041 0.000 0.730 14 V HN 2.251 nan 8.190 nan 0.000 0.479 15 G N 0.020 108.782 108.800 -0.062 0.000 2.154 15 G HA2 -0.213 3.748 3.960 0.003 0.000 0.186 15 G HA3 -0.213 3.748 3.960 0.003 0.000 0.186 15 G C 0.600 175.498 174.900 -0.004 0.000 1.000 15 G CA 0.291 45.368 45.100 -0.038 0.000 0.664 15 G HN 0.463 nan 8.290 nan 0.000 0.513 16 K N 0.564 120.972 120.400 0.013 0.000 2.044 16 K HA -0.104 4.217 4.320 0.003 0.000 0.210 16 K C 2.600 179.229 176.600 0.048 0.000 1.049 16 K CA 1.905 58.219 56.287 0.045 0.000 0.927 16 K CB -0.254 32.287 32.500 0.069 0.000 0.713 16 K HN 0.337 nan 8.250 nan 0.000 0.443 17 S N 0.620 116.340 115.700 0.034 0.000 2.368 17 S HA -0.091 4.380 4.470 0.003 0.000 0.224 17 S C 2.119 176.705 174.600 -0.024 0.000 1.029 17 S CA 1.047 59.257 58.200 0.016 0.000 0.988 17 S CB -0.171 63.055 63.200 0.043 0.000 0.838 17 S HN 0.437 nan 8.310 nan 0.000 0.462 18 A N 1.403 124.211 122.820 -0.020 0.000 1.933 18 A HA -0.011 4.310 4.320 0.003 0.000 0.218 18 A C 2.096 179.714 177.584 0.057 0.000 1.175 18 A CA 1.115 53.145 52.037 -0.012 0.000 0.628 18 A CB -0.657 18.349 19.000 0.009 0.000 0.814 18 A HN 0.445 nan 8.150 nan 0.000 0.444 19 L N -0.993 120.270 121.223 0.067 0.000 2.044 19 L HA -0.134 4.208 4.340 0.003 0.000 0.205 19 L C 2.840 179.808 176.870 0.163 0.000 1.075 19 L CA 1.716 56.627 54.840 0.119 0.000 0.747 19 L CB -0.832 41.283 42.059 0.094 0.000 0.903 19 L HN 0.350 nan 8.230 nan 0.000 0.435 20 T N -0.447 114.150 114.554 0.073 0.000 2.674 20 T HA -0.208 4.144 4.350 0.003 0.000 0.265 20 T C 1.860 176.414 174.700 -0.244 0.000 1.039 20 T CA 1.776 63.806 62.100 -0.117 0.000 1.150 20 T CB -0.424 68.292 68.868 -0.253 0.000 0.864 20 T HN 0.323 nan 8.240 nan 0.000 0.427 21 V N 0.828 120.594 119.914 -0.247 0.000 2.809 21 V HA -0.087 4.034 4.120 0.003 0.000 0.256 21 V C 2.330 178.375 176.094 -0.081 0.000 1.080 21 V CA 1.862 64.030 62.300 -0.219 0.000 1.102 21 V CB -0.669 31.061 31.823 -0.155 0.000 0.705 21 V HN 0.302 nan 8.190 nan 0.000 0.475 22 Q N 0.193 119.997 119.800 0.006 0.000 2.079 22 Q HA -0.143 4.198 4.340 0.003 0.000 0.200 22 Q C 1.848 177.879 176.000 0.051 0.000 0.974 22 Q CA 2.462 58.302 55.803 0.062 0.000 0.840 22 Q CB -0.707 28.108 28.738 0.128 0.000 0.898 22 Q HN 0.742 nan 8.270 nan 0.000 0.430 23 F N 0.057 119.957 119.950 -0.084 0.000 2.113 23 F HA -0.130 4.398 4.527 0.000 0.000 0.297 23 F C 1.878 177.581 175.800 -0.162 0.000 1.103 23 F CA 1.743 59.667 58.000 -0.127 0.000 1.248 23 F CB -0.433 38.428 39.000 -0.232 0.000 0.999 23 F HN 0.075 nan 8.300 nan 0.000 0.475 24 V N -1.925 117.781 119.914 -0.346 0.000 2.649 24 V HA -0.022 4.099 4.120 0.003 0.000 0.248 24 V C 1.691 177.644 176.094 -0.235 0.000 1.054 24 V CA 1.622 63.689 62.300 -0.389 0.000 1.073 24 V CB -0.415 31.268 31.823 -0.234 0.000 0.699 24 V HN 0.411 nan 8.190 nan 0.000 0.463 25 Q N 0.502 120.211 119.800 -0.153 0.000 2.185 25 Q HA 0.384 4.726 4.340 0.003 0.000 0.234 25 Q C 1.420 177.384 176.000 -0.061 0.000 0.819 25 Q CA 0.697 56.447 55.803 -0.087 0.000 0.961 25 Q CB 0.820 29.532 28.738 -0.044 0.000 1.140 25 Q HN 0.940 nan 8.270 nan 0.000 0.492 26 G N 0.920 109.685 108.800 -0.057 0.000 2.198 26 G HA2 -0.229 3.732 3.960 0.003 0.000 0.260 26 G HA3 -0.229 3.732 3.960 0.003 0.000 0.260 26 G C -0.172 174.738 174.900 0.017 0.000 1.025 26 G CA 0.474 45.563 45.100 -0.019 0.000 0.769 26 G HN 0.234 nan 8.290 nan 0.000 0.507 27 I N -0.096 120.488 120.570 0.023 0.000 2.441 27 I HA 0.598 4.770 4.170 0.003 0.000 0.295 27 I C -0.097 176.078 176.117 0.097 0.000 0.994 27 I CA -2.424 58.904 61.300 0.046 0.000 1.144 27 I CB 1.355 39.362 38.000 0.011 0.000 1.314 27 I HN 0.076 nan 8.210 nan 0.000 0.445 28 F N 7.062 127.006 119.950 -0.010 0.000 2.385 28 F HA 0.452 4.980 4.527 0.003 0.000 0.360 28 F C -0.261 175.539 175.800 -0.001 0.000 1.122 28 F CA -0.766 57.229 58.000 -0.008 0.000 1.090 28 F CB 1.024 40.019 39.000 -0.009 0.000 1.150 28 F HN 0.092 nan 8.300 nan 0.000 0.472 29 V N 7.913 127.397 119.914 -0.715 0.000 2.372 29 V HA 0.079 4.201 4.120 0.003 0.000 0.261 29 V C 0.722 176.220 176.094 -0.994 0.000 1.055 29 V CA -0.217 61.723 62.300 -0.600 0.000 0.930 29 V CB 0.494 32.134 31.823 -0.305 0.000 1.031 29 V HN 0.828 nan 8.190 nan 0.000 0.479 30 D N 3.725 123.717 120.400 -0.680 0.000 2.194 30 D HA -0.091 4.550 4.640 0.003 0.000 0.204 30 D C 0.790 176.995 176.300 -0.158 0.000 0.964 30 D CA 0.289 54.049 54.000 -0.400 0.000 0.846 30 D CB 0.239 41.006 40.800 -0.054 0.000 0.962 30 D HN 0.662 nan 8.370 nan 0.000 0.490 31 E N 0.148 120.283 120.200 -0.110 0.000 2.374 31 E HA -0.023 4.328 4.350 0.003 0.000 0.260 31 E C -0.912 175.726 176.600 0.063 0.000 1.101 31 E CA -0.681 55.718 56.400 -0.001 0.000 0.907 31 E CB 0.863 30.566 29.700 0.004 0.000 1.014 31 E HN 0.077 nan 8.360 nan 0.000 0.427 32 Y N 2.010 122.287 120.300 -0.038 0.000 2.595 32 Y HA 0.257 4.809 4.550 0.003 0.000 0.336 32 Y C -1.247 174.644 175.900 -0.014 0.000 0.996 32 Y CA -1.743 56.343 58.100 -0.023 0.000 1.260 32 Y CB 0.299 38.756 38.460 -0.005 0.000 1.108 32 Y HN 0.476 nan 8.280 nan 0.000 0.509 33 D N 7.899 128.457 120.400 0.264 0.000 2.464 33 D HA 0.370 5.012 4.640 0.003 0.000 0.243 33 D C -2.740 173.644 176.300 0.141 0.000 1.104 33 D CA -1.979 52.085 54.000 0.107 0.000 0.883 33 D CB 1.117 41.955 40.800 0.063 0.000 1.050 33 D HN 0.266 nan 8.370 nan 0.000 0.524 34 P HA 0.047 nan 4.420 nan 0.000 0.261 34 P C -0.310 177.044 177.300 0.090 0.000 1.173 34 P CA 0.147 63.318 63.100 0.119 0.000 0.760 34 P CB 0.553 32.263 31.700 0.017 0.000 0.783 35 T N 3.000 117.620 114.554 0.110 0.000 2.913 35 T HA 0.200 4.551 4.350 0.003 0.000 0.297 35 T C 1.502 176.247 174.700 0.075 0.000 1.029 35 T CA 0.039 62.194 62.100 0.091 0.000 1.104 35 T CB 0.519 69.450 68.868 0.105 0.000 0.964 35 T HN 0.258 nan 8.240 nan 0.000 0.532 36 I N 0.365 120.973 120.570 0.063 0.000 3.366 36 I HA 0.313 4.484 4.170 0.003 0.000 0.267 36 I C 0.794 176.954 176.117 0.072 0.000 1.149 36 I CA 0.117 61.454 61.300 0.062 0.000 1.436 36 I CB 0.522 38.550 38.000 0.047 0.000 1.379 36 I HN 0.558 nan 8.210 nan 0.000 0.460 37 E N 1.012 121.243 120.200 0.051 0.000 2.506 37 E HA 0.216 4.567 4.350 0.003 0.000 0.308 37 E C -1.974 174.619 176.600 -0.011 0.000 0.931 37 E CA -0.383 56.038 56.400 0.035 0.000 0.800 37 E CB 1.706 31.436 29.700 0.051 0.000 1.292 37 E HN 0.012 nan 8.360 nan 0.000 0.401 38 D N 2.180 122.559 120.400 -0.035 0.000 2.977 38 D HA 0.267 4.908 4.640 0.003 0.000 0.220 38 D C -1.434 174.775 176.300 -0.152 0.000 1.267 38 D CA -0.284 53.646 54.000 -0.116 0.000 0.884 38 D CB 2.123 42.902 40.800 -0.034 0.000 1.667 38 D HN 0.398 nan 8.370 nan 0.000 0.536 39 S N 1.171 116.692 115.700 -0.298 0.000 2.536 39 S HA 0.755 5.227 4.470 0.003 0.000 0.287 39 S C -1.366 173.011 174.600 -0.372 0.000 1.101 39 S CA -0.605 57.478 58.200 -0.195 0.000 0.950 39 S CB 1.452 64.582 63.200 -0.118 0.000 1.056 39 S HN 0.321 nan 8.310 nan 0.000 0.481 40 Y N 0.687 120.968 120.300 -0.031 0.000 2.524 40 Y HA 0.727 5.279 4.550 0.003 0.000 0.344 40 Y C 0.615 176.502 175.900 -0.022 0.000 1.012 40 Y CA -1.001 57.082 58.100 -0.028 0.000 1.068 40 Y CB 1.942 40.382 38.460 -0.033 0.000 1.249 40 Y HN 0.586 nan 8.280 nan 0.000 0.468 41 R N 1.854 122.432 120.500 0.131 0.000 2.604 41 R HA 0.526 4.868 4.340 0.003 0.000 0.281 41 R C -1.533 174.806 176.300 0.065 0.000 1.020 41 R CA -1.095 55.053 56.100 0.080 0.000 0.899 41 R CB 2.979 33.303 30.300 0.040 0.000 1.205 41 R HN 0.675 nan 8.270 nan 0.000 0.450 42 K N 1.754 122.189 120.400 0.058 0.000 2.543 42 K HA 0.129 4.450 4.320 0.003 0.000 0.255 42 K C -1.307 175.316 176.600 0.037 0.000 0.934 42 K CA -0.559 55.739 56.287 0.019 0.000 0.810 42 K CB 2.546 35.018 32.500 -0.047 0.000 1.315 42 K HN 0.451 nan 8.250 nan 0.000 0.433 43 Q N 3.997 123.808 119.800 0.018 0.000 2.295 43 Q HA 0.277 4.619 4.340 0.003 0.000 0.259 43 Q C -0.616 175.396 176.000 0.020 0.000 0.976 43 Q CA -0.280 55.541 55.803 0.030 0.000 0.923 43 Q CB 0.960 29.707 28.738 0.015 0.000 1.185 43 Q HN 0.527 nan 8.270 nan 0.000 0.410 44 V N 0.703 120.648 119.914 0.051 0.000 3.164 44 V HA 0.646 4.767 4.120 0.003 0.000 0.313 44 V C -0.826 175.279 176.094 0.020 0.000 1.188 44 V CA -1.014 61.314 62.300 0.045 0.000 1.058 44 V CB 2.109 34.016 31.823 0.141 0.000 1.110 44 V HN 0.761 nan 8.190 nan 0.000 0.453 45 E N 0.116 120.303 120.200 -0.023 0.000 2.216 45 E HA 0.646 4.998 4.350 0.003 0.000 0.260 45 E C -1.948 174.535 176.600 -0.194 0.000 0.880 45 E CA -0.443 55.916 56.400 -0.068 0.000 0.765 45 E CB 2.168 31.837 29.700 -0.053 0.000 1.174 45 E HN 0.636 nan 8.360 nan 0.000 0.417 46 V N 4.425 124.219 119.914 -0.200 0.000 2.407 46 V HA 0.146 4.267 4.120 0.003 0.000 0.291 46 V C -0.660 175.318 176.094 -0.194 0.000 1.018 46 V CA -0.745 61.352 62.300 -0.340 0.000 0.842 46 V CB 1.559 33.188 31.823 -0.323 0.000 0.996 46 V HN 0.806 nan 8.190 nan 0.000 0.426 47 D N 3.282 123.571 120.400 -0.185 0.000 2.705 47 D HA -0.205 4.436 4.640 0.003 0.000 0.240 47 D C 0.852 177.115 176.300 -0.062 0.000 1.137 47 D CA 1.103 55.045 54.000 -0.098 0.000 0.677 47 D CB -1.214 39.542 40.800 -0.074 0.000 1.049 47 D HN 0.984 nan 8.370 nan 0.000 0.427 48 C N -1.466 117.797 119.300 -0.062 0.000 4.392 48 C HA -0.239 4.222 4.460 0.003 0.000 0.280 48 C C 0.810 175.785 174.990 -0.025 0.000 1.381 48 C CA 0.918 59.914 59.018 -0.036 0.000 1.871 48 C CB -2.403 25.324 27.740 -0.022 0.000 1.323 48 C HN 0.697 nan 8.230 nan 0.000 0.772 49 Q N -0.413 119.369 119.800 -0.031 0.000 2.337 49 Q HA 0.479 4.821 4.340 0.003 0.000 0.270 49 Q C -0.514 175.487 176.000 0.001 0.000 1.043 49 Q CA -0.226 55.575 55.803 -0.004 0.000 0.794 49 Q CB 1.138 29.884 28.738 0.014 0.000 1.281 49 Q HN 0.583 nan 8.270 nan 0.000 0.446 50 Q N 2.058 121.868 119.800 0.016 0.000 2.295 50 Q HA 0.419 4.761 4.340 0.003 0.000 0.259 50 Q C -0.825 175.210 176.000 0.059 0.000 0.976 50 Q CA -0.328 55.490 55.803 0.025 0.000 0.923 50 Q CB 0.654 29.402 28.738 0.017 0.000 1.185 50 Q HN 0.708 nan 8.270 nan 0.000 0.410 51 C N 0.449 119.801 119.300 0.087 0.000 3.171 51 C HA 0.760 5.222 4.460 0.003 0.000 0.308 51 C C -0.582 174.497 174.990 0.148 0.000 1.334 51 C CA -1.277 57.832 59.018 0.152 0.000 1.473 51 C CB 0.948 28.881 27.740 0.321 0.000 1.866 51 C HN 0.793 nan 8.230 nan 0.000 0.465 52 M N 2.090 121.776 119.600 0.144 0.000 2.113 52 M HA 0.687 5.168 4.480 0.003 0.000 0.352 52 M C -1.144 175.263 176.300 0.179 0.000 1.170 52 M CA -0.971 54.399 55.300 0.116 0.000 1.053 52 M CB 0.514 33.145 32.600 0.052 0.000 1.601 52 M HN 0.716 nan 8.290 nan 0.000 0.459 53 L N 4.237 125.561 121.223 0.169 0.000 2.296 53 L HA 0.484 4.826 4.340 0.003 0.000 0.286 53 L C -0.391 176.552 176.870 0.122 0.000 1.023 53 L CA -0.052 54.900 54.840 0.186 0.000 0.812 53 L CB 1.629 43.814 42.059 0.210 0.000 1.223 53 L HN 0.656 nan 8.230 nan 0.000 0.421 54 E N 4.242 124.504 120.200 0.103 0.000 2.133 54 E HA 0.529 4.880 4.350 0.003 0.000 0.274 54 E C -1.236 175.402 176.600 0.063 0.000 0.930 54 E CA -0.403 56.038 56.400 0.068 0.000 0.770 54 E CB 0.920 30.643 29.700 0.040 0.000 1.104 54 E HN 0.494 nan 8.360 nan 0.000 0.403 55 I N 5.767 126.382 120.570 0.076 0.000 2.420 55 I HA 0.200 4.372 4.170 0.003 0.000 0.282 55 I C -0.843 175.335 176.117 0.103 0.000 1.019 55 I CA -1.008 60.336 61.300 0.074 0.000 1.130 55 I CB 1.280 39.291 38.000 0.019 0.000 1.262 55 I HN 0.452 nan 8.210 nan 0.000 0.454 56 L N 6.503 127.749 121.223 0.038 0.000 2.278 56 L HA 0.390 4.732 4.340 0.003 0.000 0.287 56 L C -0.365 176.528 176.870 0.037 0.000 1.072 56 L CA 0.279 55.107 54.840 -0.021 0.000 0.819 56 L CB 0.714 42.680 42.059 -0.154 0.000 1.176 56 L HN 0.431 nan 8.230 nan 0.000 0.435 57 D N 3.193 123.645 120.400 0.087 0.000 2.329 57 D HA 0.321 4.963 4.640 0.003 0.000 0.232 57 D C -0.310 176.035 176.300 0.075 0.000 1.088 57 D CA -0.139 53.936 54.000 0.125 0.000 0.835 57 D CB 1.027 41.970 40.800 0.238 0.000 1.078 57 D HN 0.678 nan 8.370 nan 0.000 0.495 58 T N 0.457 115.062 114.554 0.084 0.000 2.902 58 T HA 0.694 5.046 4.350 0.003 0.000 0.280 58 T C 0.281 175.050 174.700 0.115 0.000 0.992 58 T CA -1.026 61.134 62.100 0.100 0.000 1.015 58 T CB 1.468 70.420 68.868 0.141 0.000 1.044 58 T HN 0.368 nan 8.240 nan 0.000 0.520 59 A N 0.879 123.774 122.820 0.125 0.000 2.347 59 A HA 0.585 4.907 4.320 0.003 0.000 0.287 59 A C 1.477 179.126 177.584 0.110 0.000 1.199 59 A CA -0.290 51.815 52.037 0.113 0.000 0.851 59 A CB -0.287 18.776 19.000 0.105 0.000 1.118 59 A HN 1.145 nan 8.150 nan 0.000 0.525 60 G N 1.498 110.363 108.800 0.109 0.000 2.572 60 G HA2 0.160 4.121 3.960 0.003 0.000 0.216 60 G HA3 0.160 4.121 3.960 0.003 0.000 0.216 60 G C 0.521 175.475 174.900 0.089 0.000 1.133 60 G CA 1.038 46.200 45.100 0.103 0.000 0.791 60 G HN 0.643 nan 8.290 nan 0.000 0.538 61 T N 1.124 115.728 114.554 0.082 0.000 3.150 61 T HA 0.454 4.806 4.350 0.003 0.000 0.383 61 T C -0.753 173.962 174.700 0.025 0.000 1.313 61 T CA -0.541 61.590 62.100 0.053 0.000 1.235 61 T CB 0.885 69.786 68.868 0.056 0.000 1.088 61 T HN 0.575 nan 8.240 nan 0.000 0.556 62 E N 1.383 121.590 120.200 0.011 0.000 2.369 62 E HA 0.415 4.767 4.350 0.003 0.000 0.270 62 E C 0.434 176.976 176.600 -0.096 0.000 0.909 62 E CA -0.955 55.431 56.400 -0.024 0.000 0.775 62 E CB 1.753 31.471 29.700 0.030 0.000 1.270 62 E HN 0.188 nan 8.360 nan 0.000 0.445 63 Q N 0.693 120.350 119.800 -0.238 0.000 2.212 63 Q HA 0.078 4.420 4.340 0.003 0.000 0.199 63 Q C -0.540 175.169 176.000 -0.484 0.000 0.950 63 Q CA 0.785 56.308 55.803 -0.467 0.000 0.863 63 Q CB 0.237 28.479 28.738 -0.827 0.000 0.944 63 Q HN 0.491 nan 8.270 nan 0.000 0.465 64 F N 0.186 120.146 119.950 0.017 0.000 2.426 64 F HA 0.239 4.768 4.527 0.002 0.000 0.348 64 F C 0.645 176.448 175.800 0.005 0.000 1.124 64 F CA -0.778 57.226 58.000 0.006 0.000 1.008 64 F CB 1.858 40.860 39.000 0.002 0.000 1.139 64 F HN -0.135 nan 8.300 nan 0.000 0.452 65 T N -1.625 113.027 114.554 0.163 0.000 3.129 65 T HA 0.321 4.672 4.350 0.003 0.000 0.267 65 T C 1.668 176.385 174.700 0.029 0.000 1.018 65 T CA 0.367 62.514 62.100 0.080 0.000 0.903 65 T CB 0.275 69.176 68.868 0.055 0.000 1.067 65 T HN 0.523 nan 8.240 nan 0.000 0.549 66 A N 2.182 125.022 122.820 0.034 0.000 1.978 66 A HA -0.001 4.321 4.320 0.003 0.000 0.220 66 A C 2.192 179.712 177.584 -0.108 0.000 1.170 66 A CA 1.216 53.235 52.037 -0.029 0.000 0.636 66 A CB -0.624 18.357 19.000 -0.033 0.000 0.810 66 A HN 0.432 nan 8.150 nan 0.000 0.448 67 M N -1.257 118.241 119.600 -0.169 0.000 2.476 67 M HA 0.022 4.503 4.480 0.003 0.000 0.262 67 M C 1.955 177.884 176.300 -0.619 0.000 1.079 67 M CA 0.907 55.950 55.300 -0.427 0.000 1.104 67 M CB -1.145 31.137 32.600 -0.531 0.000 1.409 67 M HN 0.497 nan 8.290 nan 0.000 0.467 68 R N 0.537 120.871 120.500 -0.277 0.000 2.091 68 R HA -0.191 4.150 4.340 0.003 0.000 0.238 68 R C 1.534 177.796 176.300 -0.063 0.000 1.136 68 R CA 1.727 57.773 56.100 -0.089 0.000 0.959 68 R CB -0.080 30.232 30.300 0.020 0.000 0.856 68 R HN 0.220 nan 8.270 nan 0.000 0.437 69 D N -0.420 119.926 120.400 -0.091 0.000 2.149 69 D HA -0.141 4.500 4.640 0.003 0.000 0.198 69 D C 1.461 177.737 176.300 -0.039 0.000 0.990 69 D CA 0.834 54.800 54.000 -0.056 0.000 0.839 69 D CB 0.071 40.836 40.800 -0.059 0.000 0.948 69 D HN 0.089 nan 8.370 nan 0.000 0.460 70 L N -0.215 120.942 121.223 -0.110 0.000 2.131 70 L HA -0.094 4.248 4.340 0.003 0.000 0.206 70 L C 1.873 178.809 176.870 0.111 0.000 1.087 70 L CA 1.167 55.976 54.840 -0.052 0.000 0.767 70 L CB -1.229 40.754 42.059 -0.128 0.000 0.917 70 L HN 0.164 nan 8.230 nan 0.000 0.441 71 Y N -0.687 119.662 120.300 0.083 0.000 2.242 71 Y HA -0.149 4.403 4.550 0.003 0.000 0.291 71 Y C 2.610 178.625 175.900 0.191 0.000 1.137 71 Y CA 0.735 58.906 58.100 0.118 0.000 1.181 71 Y CB -0.852 37.680 38.460 0.120 0.000 0.989 71 Y HN 0.159 nan 8.280 nan 0.000 0.527 72 M N -0.341 119.452 119.600 0.322 0.000 2.254 72 M HA -0.145 4.336 4.480 0.003 0.000 0.265 72 M C 2.274 178.738 176.300 0.274 0.000 1.066 72 M CA 1.354 56.834 55.300 0.300 0.000 1.123 72 M CB -0.236 32.374 32.600 0.018 0.000 1.388 72 M HN 0.053 nan 8.290 nan 0.000 0.425 73 K N 1.081 121.582 120.400 0.168 0.000 2.057 73 K HA -0.151 4.171 4.320 0.003 0.000 0.207 73 K C 1.050 177.741 176.600 0.152 0.000 1.049 73 K CA 1.789 58.151 56.287 0.126 0.000 0.931 73 K CB -0.104 32.441 32.500 0.074 0.000 0.714 73 K HN 0.428 nan 8.250 nan 0.000 0.440 74 N N -0.312 118.489 118.700 0.168 0.000 2.422 74 N HA 0.035 4.776 4.740 0.003 0.000 0.181 74 N C 0.374 175.949 175.510 0.110 0.000 1.080 74 N CA 0.042 53.170 53.050 0.130 0.000 0.893 74 N CB 0.510 39.070 38.487 0.121 0.000 0.973 74 N HN 0.159 nan 8.380 nan 0.000 0.456 75 G N 0.131 109.021 108.800 0.150 0.000 2.444 75 G HA2 0.082 4.044 3.960 0.003 0.000 0.268 75 G HA3 0.082 4.044 3.960 0.003 0.000 0.268 75 G C 0.273 175.100 174.900 -0.122 0.000 1.203 75 G CA -0.296 44.777 45.100 -0.045 0.000 0.835 75 G HN 0.189 nan 8.290 nan 0.000 0.543 76 Q N 0.385 120.058 119.800 -0.212 0.000 2.349 76 Q HA 0.213 4.555 4.340 0.003 0.000 0.209 76 Q C 1.148 177.013 176.000 -0.225 0.000 0.920 76 Q CA 0.604 56.340 55.803 -0.112 0.000 0.901 76 Q CB 0.880 29.617 28.738 -0.002 0.000 1.021 76 Q HN 0.589 nan 8.270 nan 0.000 0.519 77 G N -0.039 108.473 108.800 -0.480 0.000 2.620 77 G HA2 0.590 4.551 3.960 0.003 0.000 0.301 77 G HA3 0.590 4.551 3.960 0.003 0.000 0.301 77 G C -1.538 172.907 174.900 -0.757 0.000 1.347 77 G CA -0.508 44.347 45.100 -0.408 0.000 0.971 77 G HN -0.007 nan 8.290 nan 0.000 0.488 78 F N 0.674 120.645 119.950 0.035 0.000 2.529 78 F HA 0.684 5.212 4.527 0.003 0.000 0.320 78 F C 0.445 176.253 175.800 0.013 0.000 1.118 78 F CA -0.951 57.068 58.000 0.031 0.000 0.915 78 F CB 2.796 41.810 39.000 0.023 0.000 1.161 78 F HN 0.625 nan 8.300 nan 0.000 0.445 79 A N 3.926 126.829 122.820 0.139 0.000 2.256 79 A HA 0.747 5.068 4.320 0.003 0.000 0.317 79 A C -1.268 176.384 177.584 0.114 0.000 1.318 79 A CA -0.525 51.540 52.037 0.047 0.000 0.894 79 A CB 0.207 19.145 19.000 -0.104 0.000 1.165 79 A HN 0.618 nan 8.150 nan 0.000 0.525 80 L N 3.647 124.962 121.223 0.153 0.000 2.255 80 L HA 0.410 4.751 4.340 0.003 0.000 0.289 80 L C -0.170 176.814 176.870 0.190 0.000 1.046 80 L CA 0.094 55.050 54.840 0.194 0.000 0.816 80 L CB 1.239 43.461 42.059 0.271 0.000 1.197 80 L HN 0.432 nan 8.230 nan 0.000 0.427 81 V N 4.483 124.484 119.914 0.146 0.000 2.483 81 V HA 0.556 4.678 4.120 0.003 0.000 0.295 81 V C -0.410 175.797 176.094 0.187 0.000 1.035 81 V CA -0.761 61.596 62.300 0.095 0.000 0.896 81 V CB 1.217 33.049 31.823 0.015 0.000 0.986 81 V HN 0.649 nan 8.190 nan 0.000 0.447 82 Y N 1.524 121.888 120.300 0.107 0.000 2.634 82 Y HA 0.840 5.392 4.550 0.003 0.000 0.340 82 Y C -0.148 175.810 175.900 0.096 0.000 1.058 82 Y CA -1.323 56.856 58.100 0.131 0.000 1.081 82 Y CB 1.790 40.391 38.460 0.234 0.000 1.295 82 Y HN 0.474 nan 8.280 nan 0.000 0.487 83 S N 1.145 116.968 115.700 0.204 0.000 2.475 83 S HA 0.375 4.847 4.470 0.003 0.000 0.298 83 S C 0.641 175.348 174.600 0.179 0.000 1.119 83 S CA -0.766 57.470 58.200 0.061 0.000 1.085 83 S CB 0.318 63.555 63.200 0.062 0.000 1.028 83 S HN 0.884 nan 8.310 nan 0.000 0.489 84 I N 2.767 123.371 120.570 0.057 0.000 3.334 84 I HA 0.096 4.268 4.170 0.003 0.000 0.282 84 I C 1.496 177.655 176.117 0.069 0.000 1.313 84 I CA 1.127 62.493 61.300 0.111 0.000 1.396 84 I CB -0.646 37.376 38.000 0.038 0.000 1.054 84 I HN 0.676 nan 8.210 nan 0.000 0.495 85 T N -1.678 112.912 114.554 0.058 0.000 3.069 85 T HA 0.590 4.942 4.350 0.003 0.000 0.252 85 T C 0.590 175.322 174.700 0.054 0.000 1.053 85 T CA 0.148 62.272 62.100 0.040 0.000 0.964 85 T CB 0.120 69.003 68.868 0.024 0.000 1.005 85 T HN 0.392 nan 8.240 nan 0.000 0.532 86 A N 0.845 123.717 122.820 0.087 0.000 2.499 86 A HA 0.560 4.881 4.320 0.003 0.000 0.280 86 A C 0.747 178.401 177.584 0.118 0.000 1.135 86 A CA -0.722 51.369 52.037 0.090 0.000 0.744 86 A CB 1.101 20.157 19.000 0.092 0.000 1.213 86 A HN 0.210 nan 8.150 nan 0.000 0.434 87 Q N 1.060 120.908 119.800 0.080 0.000 2.112 87 Q HA -0.219 4.123 4.340 0.003 0.000 0.206 87 Q C 2.293 178.369 176.000 0.127 0.000 0.987 87 Q CA 2.303 58.155 55.803 0.082 0.000 0.858 87 Q CB -0.161 28.603 28.738 0.043 0.000 0.905 87 Q HN 1.017 nan 8.270 nan 0.000 0.420 88 S N 0.198 115.958 115.700 0.101 0.000 2.400 88 S HA -0.204 4.267 4.470 0.003 0.000 0.232 88 S C 2.113 176.779 174.600 0.111 0.000 1.025 88 S CA 1.588 59.843 58.200 0.092 0.000 0.993 88 S CB -0.946 62.297 63.200 0.071 0.000 0.808 88 S HN 0.584 nan 8.310 nan 0.000 0.478 89 T N -1.387 113.256 114.554 0.149 0.000 2.867 89 T HA -0.019 4.333 4.350 0.003 0.000 0.268 89 T C 1.447 176.266 174.700 0.198 0.000 1.057 89 T CA 0.922 63.129 62.100 0.178 0.000 1.136 89 T CB -0.783 68.211 68.868 0.211 0.000 0.874 89 T HN 0.400 nan 8.240 nan 0.000 0.466 90 F N 2.884 122.829 119.950 -0.008 0.000 2.163 90 F HA 0.129 4.657 4.527 0.002 0.000 0.297 90 F C 1.976 177.684 175.800 -0.154 0.000 1.094 90 F CA 0.908 58.745 58.000 -0.273 0.000 1.290 90 F CB -0.419 38.273 39.000 -0.512 0.000 1.017 90 F HN 0.043 nan 8.300 nan 0.000 0.483 91 N N 0.691 119.379 118.700 -0.019 0.000 2.244 91 N HA -0.160 4.582 4.740 0.003 0.000 0.183 91 N C 1.257 176.728 175.510 -0.066 0.000 1.016 91 N CA 1.448 54.458 53.050 -0.066 0.000 0.866 91 N CB -0.628 37.879 38.487 0.033 0.000 0.980 91 N HN 0.325 nan 8.380 nan 0.000 0.430 92 D N 0.444 120.836 120.400 -0.013 0.000 2.310 92 D HA -0.017 4.624 4.640 0.003 0.000 0.212 92 D C 1.884 178.194 176.300 0.016 0.000 0.965 92 D CA 0.214 54.223 54.000 0.014 0.000 0.879 92 D CB -0.005 40.824 40.800 0.048 0.000 0.921 92 D HN 0.296 nan 8.370 nan 0.000 0.510 93 L N 0.151 121.372 121.223 -0.003 0.000 2.217 93 L HA -0.142 4.200 4.340 0.003 0.000 0.211 93 L C 2.387 179.352 176.870 0.158 0.000 1.107 93 L CA 0.521 55.418 54.840 0.094 0.000 0.783 93 L CB -0.226 41.928 42.059 0.158 0.000 0.919 93 L HN -0.035 nan 8.230 nan 0.000 0.442 94 Q N 0.788 120.680 119.800 0.154 0.000 2.112 94 Q HA -0.255 4.087 4.340 0.003 0.000 0.206 94 Q C 1.631 177.631 176.000 0.001 0.000 0.987 94 Q CA 1.976 57.899 55.803 0.200 0.000 0.858 94 Q CB -0.158 28.665 28.738 0.141 0.000 0.905 94 Q HN 0.341 nan 8.270 nan 0.000 0.420 95 D N -0.970 119.424 120.400 -0.010 0.000 2.144 95 D HA -0.112 4.530 4.640 0.003 0.000 0.199 95 D C 1.572 177.823 176.300 -0.083 0.000 0.984 95 D CA 0.707 54.681 54.000 -0.043 0.000 0.834 95 D CB -0.051 40.738 40.800 -0.019 0.000 0.955 95 D HN 0.219 nan 8.370 nan 0.000 0.465 96 L N 0.357 121.535 121.223 -0.076 0.000 2.056 96 L HA -0.078 4.264 4.340 0.003 0.000 0.207 96 L C 2.346 179.077 176.870 -0.231 0.000 1.078 96 L CA 1.297 56.072 54.840 -0.107 0.000 0.749 96 L CB -0.613 41.421 42.059 -0.042 0.000 0.901 96 L HN -0.047 nan 8.230 nan 0.000 0.433 97 R N -0.033 120.252 120.500 -0.358 0.000 2.115 97 R HA -0.141 4.201 4.340 0.003 0.000 0.230 97 R C 1.992 178.017 176.300 -0.458 0.000 1.111 97 R CA 1.475 57.210 56.100 -0.608 0.000 0.976 97 R CB -0.243 29.241 30.300 -1.360 0.000 0.870 97 R HN 0.434 nan 8.270 nan 0.000 0.445 98 E N 0.065 120.070 120.200 -0.324 0.000 2.106 98 E HA -0.219 4.132 4.350 0.003 0.000 0.192 98 E C 2.002 178.490 176.600 -0.186 0.000 0.984 98 E CA 1.171 57.437 56.400 -0.224 0.000 0.806 98 E CB -0.070 29.546 29.700 -0.142 0.000 0.750 98 E HN 0.499 nan 8.360 nan 0.000 0.458 99 Q N 0.648 120.343 119.800 -0.175 0.000 2.124 99 Q HA -0.159 4.182 4.340 0.003 0.000 0.202 99 Q C 2.169 178.057 176.000 -0.186 0.000 0.977 99 Q CA 1.025 56.741 55.803 -0.146 0.000 0.850 99 Q CB 0.050 28.718 28.738 -0.116 0.000 0.901 99 Q HN 0.301 nan 8.270 nan 0.000 0.429 100 I N 0.424 120.829 120.570 -0.276 0.000 2.179 100 I HA -0.314 3.858 4.170 0.003 0.000 0.242 100 I C 2.167 178.123 176.117 -0.269 0.000 1.088 100 I CA 0.920 61.994 61.300 -0.378 0.000 1.357 100 I CB -0.240 37.391 38.000 -0.616 0.000 1.051 100 I HN 0.287 nan 8.210 nan 0.000 0.409 101 L N 0.293 121.373 121.223 -0.239 0.000 2.079 101 L HA -0.239 4.102 4.340 0.003 0.000 0.210 101 L C 2.773 179.574 176.870 -0.115 0.000 1.081 101 L CA 1.459 56.200 54.840 -0.164 0.000 0.752 101 L CB -0.758 41.203 42.059 -0.163 0.000 0.896 101 L HN 0.318 nan 8.230 nan 0.000 0.433 102 R N 0.105 120.535 120.500 -0.117 0.000 2.081 102 R HA -0.142 4.199 4.340 0.003 0.000 0.235 102 R C 2.192 178.451 176.300 -0.067 0.000 1.131 102 R CA 1.528 57.579 56.100 -0.082 0.000 0.960 102 R CB -0.119 30.133 30.300 -0.081 0.000 0.856 102 R HN 0.141 nan 8.270 nan 0.000 0.436 103 V N 1.503 121.369 119.914 -0.080 0.000 2.379 103 V HA -0.177 3.945 4.120 0.003 0.000 0.245 103 V C 2.128 178.204 176.094 -0.030 0.000 1.044 103 V CA 1.648 63.916 62.300 -0.053 0.000 1.036 103 V CB -0.222 31.566 31.823 -0.058 0.000 0.664 103 V HN 0.304 nan 8.190 nan 0.000 0.453 104 K N -0.729 119.647 120.400 -0.040 0.000 2.167 104 K HA -0.022 4.299 4.320 0.003 0.000 0.203 104 K C 0.891 177.486 176.600 -0.007 0.000 1.052 104 K CA 0.794 57.079 56.287 -0.003 0.000 0.956 104 K CB -0.321 32.185 32.500 0.009 0.000 0.735 104 K HN 0.445 nan 8.250 nan 0.000 0.451 105 D N 0.628 121.011 120.400 -0.028 0.000 2.767 105 D HA -0.108 4.533 4.640 0.003 0.000 0.239 105 D C -1.351 174.939 176.300 -0.016 0.000 1.103 105 D CA 0.830 54.816 54.000 -0.023 0.000 0.710 105 D CB -1.238 39.554 40.800 -0.013 0.000 1.084 105 D HN 0.254 nan 8.370 nan 0.000 0.435 106 T N -0.845 113.696 114.554 -0.022 0.000 2.957 106 T HA 0.340 4.691 4.350 0.003 0.000 0.336 106 T C 0.906 175.591 174.700 -0.025 0.000 1.462 106 T CA -0.370 61.723 62.100 -0.012 0.000 1.073 106 T CB 1.552 70.424 68.868 0.007 0.000 1.319 106 T HN 0.112 nan 8.240 nan 0.000 0.485 107 E N -0.035 120.154 120.200 -0.018 0.000 2.447 107 E HA 0.067 4.419 4.350 0.003 0.000 0.195 107 E C -0.526 176.070 176.600 -0.007 0.000 1.028 107 E CA 0.061 56.445 56.400 -0.027 0.000 0.876 107 E CB 0.229 29.919 29.700 -0.016 0.000 0.885 107 E HN 0.331 nan 8.360 nan 0.000 0.500 108 D N 1.808 122.214 120.400 0.011 0.000 2.485 108 D HA 0.251 4.893 4.640 0.003 0.000 0.229 108 D C -1.210 175.119 176.300 0.049 0.000 1.101 108 D CA -0.223 53.796 54.000 0.032 0.000 0.906 108 D CB 1.610 42.431 40.800 0.034 0.000 1.019 108 D HN -0.068 nan 8.370 nan 0.000 0.516 109 V N 3.136 123.088 119.914 0.062 0.000 2.638 109 V HA 0.342 4.463 4.120 0.003 0.000 0.306 109 V C -2.222 173.958 176.094 0.143 0.000 1.052 109 V CA -1.941 60.430 62.300 0.117 0.000 0.885 109 V CB 2.435 34.327 31.823 0.116 0.000 0.999 109 V HN 0.225 nan 8.190 nan 0.000 0.424 110 P HA 0.271 nan 4.420 nan 0.000 0.263 110 P C -0.608 176.797 177.300 0.174 0.000 1.195 110 P CA 0.448 63.621 63.100 0.121 0.000 0.762 110 P CB 0.248 31.995 31.700 0.077 0.000 0.799 111 M N 3.760 123.446 119.600 0.143 0.000 2.471 111 M HA 0.525 5.007 4.480 0.003 0.000 0.284 111 M C -2.023 174.359 176.300 0.137 0.000 1.203 111 M CA -0.803 54.600 55.300 0.171 0.000 0.915 111 M CB 2.111 34.815 32.600 0.174 0.000 1.734 111 M HN 0.221 nan 8.290 nan 0.000 0.485 112 I N 3.889 124.536 120.570 0.129 0.000 2.571 112 I HA 0.412 4.583 4.170 0.003 0.000 0.289 112 I C -1.982 174.223 176.117 0.147 0.000 1.115 112 I CA -0.934 60.425 61.300 0.097 0.000 1.045 112 I CB 1.866 39.850 38.000 -0.026 0.000 1.238 112 I HN 0.706 nan 8.210 nan 0.000 0.424 113 L N 8.911 130.273 121.223 0.230 0.000 2.290 113 L HA 0.551 4.892 4.340 0.003 0.000 0.284 113 L C -1.160 175.792 176.870 0.137 0.000 1.078 113 L CA 0.019 55.051 54.840 0.319 0.000 0.815 113 L CB 1.336 43.672 42.059 0.462 0.000 1.162 113 L HN 0.353 nan 8.230 nan 0.000 0.435 114 V N 4.658 124.607 119.914 0.058 0.000 2.444 114 V HA 0.601 4.723 4.120 0.003 0.000 0.294 114 V C 0.510 176.353 176.094 -0.418 0.000 1.022 114 V CA -0.500 61.679 62.300 -0.203 0.000 0.850 114 V CB 1.459 33.152 31.823 -0.216 0.000 0.992 114 V HN 0.887 nan 8.190 nan 0.000 0.426 115 G N 2.875 111.322 108.800 -0.589 0.000 2.504 115 G HA2 0.384 4.345 3.960 0.003 0.000 0.326 115 G HA3 0.384 4.345 3.960 0.003 0.000 0.326 115 G C -0.345 174.250 174.900 -0.507 0.000 1.073 115 G CA -0.307 44.224 45.100 -0.948 0.000 1.030 115 G HN 0.593 nan 8.290 nan 0.000 0.448 116 N N 1.220 119.663 118.700 -0.429 0.000 2.434 116 N HA 0.293 5.035 4.740 0.003 0.000 0.266 116 N C 0.639 176.057 175.510 -0.154 0.000 1.223 116 N CA -0.409 52.503 53.050 -0.230 0.000 0.972 116 N CB 0.502 38.893 38.487 -0.160 0.000 1.207 116 N HN 0.512 nan 8.380 nan 0.000 0.525 117 K N -0.358 119.982 120.400 -0.100 0.000 3.218 117 K HA -0.177 4.145 4.320 0.003 0.000 0.276 117 K C 0.795 177.354 176.600 -0.068 0.000 1.173 117 K CA 0.730 56.978 56.287 -0.065 0.000 0.812 117 K CB -2.595 29.881 32.500 -0.040 0.000 1.275 117 K HN 0.711 nan 8.250 nan 0.000 0.504 118 C N -0.466 118.782 119.300 -0.087 0.000 2.449 118 C HA -0.046 4.416 4.460 0.003 0.000 0.283 118 C C 2.008 176.961 174.990 -0.062 0.000 1.453 118 C CA 0.789 59.763 59.018 -0.075 0.000 1.779 118 C CB -0.519 27.167 27.740 -0.090 0.000 1.779 118 C HN 0.597 nan 8.230 nan 0.000 0.546 119 D N 1.145 121.504 120.400 -0.068 0.000 2.347 119 D HA -0.058 4.584 4.640 0.003 0.000 0.215 119 D C 0.951 177.221 176.300 -0.050 0.000 0.976 119 D CA 0.482 54.442 54.000 -0.067 0.000 0.884 119 D CB -0.354 40.391 40.800 -0.092 0.000 0.915 119 D HN 0.582 nan 8.370 nan 0.000 0.526 120 L N 1.469 122.668 121.223 -0.040 0.000 2.783 120 L HA 0.205 4.547 4.340 0.003 0.000 0.235 120 L C 1.471 178.328 176.870 -0.021 0.000 1.260 120 L CA -0.378 54.447 54.840 -0.026 0.000 1.184 120 L CB 0.747 42.796 42.059 -0.017 0.000 1.472 120 L HN -0.165 nan 8.230 nan 0.000 0.426 121 E N 0.865 121.051 120.200 -0.024 0.000 2.110 121 E HA -0.229 4.123 4.350 0.003 0.000 0.193 121 E C 1.357 177.948 176.600 -0.015 0.000 0.988 121 E CA 1.602 57.990 56.400 -0.020 0.000 0.804 121 E CB 0.234 29.921 29.700 -0.021 0.000 0.745 121 E HN 0.419 nan 8.360 nan 0.000 0.458 122 D N -0.034 120.357 120.400 -0.013 0.000 2.264 122 D HA -0.107 4.535 4.640 0.003 0.000 0.208 122 D C 0.868 177.164 176.300 -0.007 0.000 0.966 122 D CA 0.802 54.796 54.000 -0.010 0.000 0.864 122 D CB 0.037 40.832 40.800 -0.009 0.000 0.933 122 D HN 0.288 nan 8.370 nan 0.000 0.499 123 E N -0.044 120.153 120.200 -0.006 0.000 2.463 123 E HA 0.064 4.416 4.350 0.003 0.000 0.193 123 E C 0.511 177.110 176.600 -0.001 0.000 1.041 123 E CA -0.232 56.167 56.400 -0.001 0.000 0.879 123 E CB 0.216 29.918 29.700 0.003 0.000 0.997 123 E HN 0.082 nan 8.360 nan 0.000 0.478 124 R N 1.245 121.741 120.500 -0.006 0.000 2.502 124 R HA 0.008 4.350 4.340 0.003 0.000 0.292 124 R C 0.559 176.852 176.300 -0.013 0.000 0.998 124 R CA 0.423 56.519 56.100 -0.007 0.000 1.056 124 R CB 0.446 30.739 30.300 -0.012 0.000 0.939 124 R HN 0.110 nan 8.270 nan 0.000 0.411 125 V N 1.684 121.590 119.914 -0.014 0.000 3.398 125 V HA 0.277 4.398 4.120 0.003 0.000 0.298 125 V C -0.393 175.657 176.094 -0.073 0.000 1.496 125 V CA -0.379 61.904 62.300 -0.029 0.000 1.044 125 V CB 0.963 32.780 31.823 -0.010 0.000 0.880 125 V HN 0.315 nan 8.190 nan 0.000 0.443 126 V N 1.773 121.633 119.914 -0.089 0.000 2.443 126 V HA 0.837 4.959 4.120 0.003 0.000 0.293 126 V C 0.910 176.911 176.094 -0.155 0.000 1.021 126 V CA -0.028 62.141 62.300 -0.219 0.000 0.848 126 V CB 1.087 32.724 31.823 -0.310 0.000 0.998 126 V HN 0.418 nan 8.190 nan 0.000 0.424 127 G N 2.358 111.048 108.800 -0.184 0.000 2.569 127 G HA2 0.286 4.248 3.960 0.003 0.000 0.249 127 G HA3 0.286 4.248 3.960 0.003 0.000 0.249 127 G C 0.616 175.462 174.900 -0.091 0.000 1.216 127 G CA -0.183 44.849 45.100 -0.113 0.000 0.845 127 G HN 0.809 nan 8.290 nan 0.000 0.568 128 K N -0.281 120.105 120.400 -0.023 0.000 2.057 128 K HA -0.096 4.226 4.320 0.003 0.000 0.206 128 K C 2.133 178.682 176.600 -0.084 0.000 1.050 128 K CA 1.659 57.971 56.287 0.042 0.000 0.935 128 K CB -0.083 32.471 32.500 0.089 0.000 0.715 128 K HN 0.665 nan 8.250 nan 0.000 0.439 129 E N 0.347 120.486 120.200 -0.102 0.000 2.204 129 E HA -0.253 4.099 4.350 0.003 0.000 0.194 129 E C 2.036 178.513 176.600 -0.204 0.000 0.989 129 E CA 0.931 57.243 56.400 -0.148 0.000 0.824 129 E CB 0.092 29.733 29.700 -0.098 0.000 0.756 129 E HN 0.398 nan 8.360 nan 0.000 0.477 130 Q N -0.371 119.307 119.800 -0.202 0.000 2.084 130 Q HA -0.128 4.213 4.340 0.003 0.000 0.202 130 Q C 2.014 177.860 176.000 -0.257 0.000 0.978 130 Q CA 1.683 57.346 55.803 -0.232 0.000 0.844 130 Q CB -0.214 28.335 28.738 -0.315 0.000 0.898 130 Q HN 0.351 nan 8.270 nan 0.000 0.426 131 G N 0.187 108.794 108.800 -0.321 0.000 2.394 131 G HA2 -0.310 3.652 3.960 0.003 0.000 0.214 131 G HA3 -0.310 3.652 3.960 0.003 0.000 0.214 131 G C 1.287 175.664 174.900 -0.870 0.000 1.176 131 G CA 0.802 45.722 45.100 -0.300 0.000 0.786 131 G HN 0.366 nan 8.290 nan 0.000 0.533 132 Q N 0.824 119.960 119.800 -1.108 0.000 2.135 132 Q HA -0.072 4.269 4.340 0.003 0.000 0.204 132 Q C 2.183 177.911 176.000 -0.454 0.000 0.981 132 Q CA 1.582 56.832 55.803 -0.923 0.000 0.856 132 Q CB -0.315 28.121 28.738 -0.503 0.000 0.902 132 Q HN 0.375 nan 8.270 nan 0.000 0.425 133 N N -0.337 118.167 118.700 -0.327 0.000 2.396 133 N HA -0.085 4.657 4.740 0.003 0.000 0.180 133 N C 1.398 176.762 175.510 -0.243 0.000 1.028 133 N CA 0.616 53.535 53.050 -0.218 0.000 0.893 133 N CB -0.090 38.305 38.487 -0.153 0.000 0.967 133 N HN 0.320 nan 8.380 nan 0.000 0.440 134 L N 0.302 121.333 121.223 -0.320 0.000 2.095 134 L HA 0.010 4.352 4.340 0.003 0.000 0.204 134 L C 1.996 178.463 176.870 -0.672 0.000 1.080 134 L CA 0.805 55.332 54.840 -0.522 0.000 0.759 134 L CB -0.328 41.369 42.059 -0.603 0.000 0.914 134 L HN 0.071 nan 8.230 nan 0.000 0.439 135 A N -0.187 122.361 122.820 -0.454 0.000 1.933 135 A HA -0.215 4.106 4.320 0.003 0.000 0.218 135 A C 2.266 179.815 177.584 -0.059 0.000 1.175 135 A CA 1.253 53.172 52.037 -0.196 0.000 0.628 135 A CB -0.482 18.511 19.000 -0.013 0.000 0.814 135 A HN 0.370 nan 8.150 nan 0.000 0.444 136 R N -1.009 119.429 120.500 -0.104 0.000 2.115 136 R HA -0.133 4.209 4.340 0.003 0.000 0.230 136 R C 2.347 178.650 176.300 0.005 0.000 1.111 136 R CA 1.620 57.701 56.100 -0.032 0.000 0.976 136 R CB -0.220 30.046 30.300 -0.056 0.000 0.870 136 R HN 0.674 nan 8.270 nan 0.000 0.445 137 Q N -1.006 118.769 119.800 -0.041 0.000 2.172 137 Q HA -0.124 4.217 4.340 0.003 0.000 0.200 137 Q C 0.175 176.308 176.000 0.223 0.000 0.964 137 Q CA 0.808 56.633 55.803 0.036 0.000 0.855 137 Q CB 0.211 28.930 28.738 -0.032 0.000 0.918 137 Q HN 0.266 nan 8.270 nan 0.000 0.444 138 W N -0.330 120.963 121.300 -0.012 0.000 1.992 138 W HA 0.186 4.847 4.660 0.002 0.000 0.449 138 W C -0.151 176.373 176.519 0.008 0.000 0.617 138 W CA -1.211 56.131 57.345 -0.006 0.000 2.341 138 W CB -1.007 28.453 29.460 -0.001 0.000 1.156 138 W HN 0.118 nan 8.180 nan 0.000 0.538 139 C N 2.068 121.490 119.300 0.203 0.000 4.365 139 C HA -0.284 4.178 4.460 0.003 0.000 0.299 139 C C 0.936 175.994 174.990 0.114 0.000 1.409 139 C CA 0.336 59.428 59.018 0.123 0.000 2.007 139 C CB -2.622 25.174 27.740 0.094 0.000 1.264 139 C HN 0.697 nan 8.230 nan 0.000 0.777 140 N N -2.396 116.370 118.700 0.111 0.000 2.740 140 N HA -0.226 4.515 4.740 0.003 0.000 0.248 140 N C 0.291 175.871 175.510 0.117 0.000 1.062 140 N CA 1.324 54.427 53.050 0.089 0.000 0.704 140 N CB -1.495 37.030 38.487 0.063 0.000 0.968 140 N HN 1.125 nan 8.380 nan 0.000 0.547 141 C N -0.713 118.689 119.300 0.171 0.000 2.656 141 C HA 0.689 5.150 4.460 0.003 0.000 0.391 141 C C 1.612 176.712 174.990 0.183 0.000 1.300 141 C CA -0.353 58.778 59.018 0.188 0.000 2.302 141 C CB 0.226 28.122 27.740 0.261 0.000 2.655 141 C HN 0.547 nan 8.230 nan 0.000 0.656 142 A N 2.407 125.320 122.820 0.155 0.000 2.555 142 A HA 0.466 4.788 4.320 0.003 0.000 0.233 142 A C -0.606 177.104 177.584 0.211 0.000 1.060 142 A CA 0.296 52.417 52.037 0.139 0.000 0.759 142 A CB -0.216 18.828 19.000 0.072 0.000 0.995 142 A HN 1.649 nan 8.150 nan 0.000 0.506 143 F N 2.202 122.171 119.950 0.031 0.000 2.608 143 F HA 0.618 5.147 4.527 0.003 0.000 0.309 143 F C -1.263 174.538 175.800 0.002 0.000 1.103 143 F CA -1.115 56.904 58.000 0.032 0.000 0.954 143 F CB 1.744 40.766 39.000 0.037 0.000 1.267 143 F HN 0.782 nan 8.300 nan 0.000 0.444 144 L N 1.653 122.178 121.223 -1.163 0.000 2.622 144 L HA 0.644 4.986 4.340 0.003 0.000 0.258 144 L C -1.874 174.434 176.870 -0.938 0.000 0.996 144 L CA -0.863 53.431 54.840 -0.910 0.000 0.858 144 L CB 2.081 43.895 42.059 -0.408 0.000 1.449 144 L HN 0.598 nan 8.230 nan 0.000 0.411 145 E N 0.957 120.814 120.200 -0.572 0.000 2.171 145 E HA 0.698 5.049 4.350 0.003 0.000 0.271 145 E C -0.949 175.493 176.600 -0.263 0.000 0.916 145 E CA -0.505 55.673 56.400 -0.371 0.000 0.774 145 E CB 1.967 31.548 29.700 -0.198 0.000 1.128 145 E HN 0.869 nan 8.360 nan 0.000 0.403 146 S N 1.469 117.024 115.700 -0.242 0.000 2.745 146 S HA 0.701 5.172 4.470 0.003 0.000 0.306 146 S C -0.535 173.981 174.600 -0.140 0.000 1.137 146 S CA -0.821 57.269 58.200 -0.184 0.000 0.900 146 S CB 2.037 65.119 63.200 -0.197 0.000 1.176 146 S HN 0.255 nan 8.310 nan 0.000 0.520 147 S N -0.912 114.723 115.700 -0.109 0.000 2.652 147 S HA 0.598 5.070 4.470 0.003 0.000 0.273 147 S C 0.366 174.928 174.600 -0.063 0.000 1.172 147 S CA -0.121 58.025 58.200 -0.089 0.000 1.009 147 S CB 0.880 64.018 63.200 -0.104 0.000 1.094 147 S HN 1.279 nan 8.310 nan 0.000 0.471 148 A N 4.679 127.495 122.820 -0.007 0.000 1.968 148 A HA 0.070 4.392 4.320 0.003 0.000 0.217 148 A C 1.918 179.497 177.584 -0.008 0.000 1.169 148 A CA 1.340 53.428 52.037 0.085 0.000 0.638 148 A CB -0.333 18.799 19.000 0.220 0.000 0.812 148 A HN 0.780 nan 8.150 nan 0.000 0.446 149 K N -0.297 119.941 120.400 -0.270 0.000 2.031 149 K HA -0.034 4.288 4.320 0.003 0.000 0.205 149 K C 1.606 177.933 176.600 -0.455 0.000 1.049 149 K CA 1.564 57.348 56.287 -0.838 0.000 0.939 149 K CB -0.079 31.905 32.500 -0.860 0.000 0.717 149 K HN 0.393 nan 8.250 nan 0.000 0.438 150 S N 0.539 116.086 115.700 -0.256 0.000 2.575 150 S HA 0.118 4.590 4.470 0.003 0.000 0.215 150 S C -0.508 174.026 174.600 -0.110 0.000 0.966 150 S CA -0.015 58.085 58.200 -0.166 0.000 0.911 150 S CB 0.175 63.298 63.200 -0.129 0.000 0.780 150 S HN 0.279 nan 8.310 nan 0.000 0.514 151 K N 0.880 121.223 120.400 -0.094 0.000 3.239 151 K HA -0.151 4.171 4.320 0.003 0.000 0.270 151 K C -0.992 175.577 176.600 -0.052 0.000 1.049 151 K CA 0.396 56.653 56.287 -0.050 0.000 0.769 151 K CB -1.970 30.510 32.500 -0.034 0.000 1.305 151 K HN 0.399 nan 8.250 nan 0.000 0.469 152 I N 1.308 121.836 120.570 -0.068 0.000 2.312 152 I HA 0.121 4.292 4.170 0.003 0.000 0.290 152 I C 0.630 176.692 176.117 -0.092 0.000 1.008 152 I CA -0.630 60.624 61.300 -0.075 0.000 1.226 152 I CB 1.208 39.158 38.000 -0.084 0.000 1.371 152 I HN 0.258 nan 8.210 nan 0.000 0.468 153 N N 3.541 122.186 118.700 -0.092 0.000 2.714 153 N HA -0.153 4.588 4.740 0.003 0.000 0.250 153 N C 0.952 176.371 175.510 -0.151 0.000 1.117 153 N CA 0.669 53.644 53.050 -0.126 0.000 0.719 153 N CB -1.003 37.389 38.487 -0.158 0.000 1.081 153 N HN 0.424 nan 8.380 nan 0.000 0.557 154 V N 0.114 119.972 119.914 -0.093 0.000 2.323 154 V HA -0.163 3.959 4.120 0.003 0.000 0.244 154 V C 1.986 178.046 176.094 -0.056 0.000 1.041 154 V CA 1.890 64.163 62.300 -0.045 0.000 1.025 154 V CB -0.180 31.681 31.823 0.063 0.000 0.656 154 V HN 0.345 nan 8.190 nan 0.000 0.451 155 N N 0.180 118.837 118.700 -0.072 0.000 2.244 155 N HA -0.136 4.606 4.740 0.003 0.000 0.183 155 N C 1.787 176.908 175.510 -0.648 0.000 1.016 155 N CA 1.012 53.889 53.050 -0.289 0.000 0.866 155 N CB -0.305 37.968 38.487 -0.356 0.000 0.980 155 N HN 0.485 nan 8.380 nan 0.000 0.430 156 E N 0.704 120.678 120.200 -0.376 0.000 2.118 156 E HA -0.055 4.296 4.350 0.003 0.000 0.195 156 E C 1.930 178.342 176.600 -0.313 0.000 0.992 156 E CA 0.455 56.692 56.400 -0.272 0.000 0.804 156 E CB -0.259 29.347 29.700 -0.157 0.000 0.741 156 E HN 0.399 nan 8.360 nan 0.000 0.458 157 I N -0.186 120.110 120.570 -0.457 0.000 2.127 157 I HA -0.292 3.880 4.170 0.003 0.000 0.241 157 I C 1.676 177.393 176.117 -0.668 0.000 1.075 157 I CA 1.246 62.173 61.300 -0.622 0.000 1.334 157 I CB -0.254 37.166 38.000 -0.967 0.000 1.040 157 I HN 0.076 nan 8.210 nan 0.000 0.405 158 F N -0.593 119.078 119.950 -0.465 0.000 2.206 158 F HA -0.166 4.361 4.527 0.001 0.000 0.298 158 F C 2.317 178.027 175.800 -0.149 0.000 1.090 158 F CA 0.957 58.683 58.000 -0.455 0.000 1.323 158 F CB -0.991 37.404 39.000 -1.009 0.000 1.028 158 F HN -0.003 nan 8.300 nan 0.000 0.492 159 Y N 0.252 120.513 120.300 -0.064 0.000 2.242 159 Y HA -0.177 4.373 4.550 0.001 0.000 0.291 159 Y C 2.267 178.112 175.900 -0.092 0.000 1.137 159 Y CA 0.747 58.817 58.100 -0.051 0.000 1.181 159 Y CB -1.382 37.075 38.460 -0.006 0.000 0.989 159 Y HN 0.121 nan 8.280 nan 0.000 0.527 160 D N -0.069 120.363 120.400 0.054 0.000 2.117 160 D HA -0.151 4.491 4.640 0.003 0.000 0.197 160 D C 2.159 178.441 176.300 -0.029 0.000 0.987 160 D CA 0.955 54.953 54.000 -0.004 0.000 0.829 160 D CB -0.217 40.555 40.800 -0.046 0.000 0.961 160 D HN 0.214 nan 8.370 nan 0.000 0.460 161 L N -0.458 120.731 121.223 -0.058 0.000 2.083 161 L HA -0.140 4.201 4.340 0.003 0.000 0.209 161 L C 2.464 179.285 176.870 -0.081 0.000 1.083 161 L CA 0.479 55.286 54.840 -0.055 0.000 0.752 161 L CB -0.290 41.730 42.059 -0.065 0.000 0.899 161 L HN 0.057 nan 8.230 nan 0.000 0.433 162 V N -0.160 119.669 119.914 -0.142 0.000 2.343 162 V HA -0.280 3.842 4.120 0.003 0.000 0.247 162 V C 2.592 178.544 176.094 -0.236 0.000 1.051 162 V CA 1.722 63.795 62.300 -0.377 0.000 1.036 162 V CB -0.576 30.968 31.823 -0.465 0.000 0.654 162 V HN 0.419 nan 8.190 nan 0.000 0.451 163 R N -0.401 120.033 120.500 -0.110 0.000 2.096 163 R HA -0.176 4.166 4.340 0.003 0.000 0.235 163 R C 2.374 178.666 176.300 -0.014 0.000 1.127 163 R CA 1.521 57.591 56.100 -0.051 0.000 0.968 163 R CB -0.289 30.000 30.300 -0.019 0.000 0.861 163 R HN 0.621 nan 8.270 nan 0.000 0.440 164 Q N 0.158 119.955 119.800 -0.005 0.000 2.172 164 Q HA -0.074 4.267 4.340 0.003 0.000 0.200 164 Q C 2.054 178.078 176.000 0.041 0.000 0.964 164 Q CA 1.040 56.857 55.803 0.023 0.000 0.855 164 Q CB 0.035 28.792 28.738 0.031 0.000 0.918 164 Q HN 0.382 nan 8.270 nan 0.000 0.444 165 I N 1.051 121.647 120.570 0.043 0.000 2.439 165 I HA -0.207 3.965 4.170 0.003 0.000 0.251 165 I C 1.454 177.648 176.117 0.128 0.000 1.139 165 I CA 0.542 61.904 61.300 0.104 0.000 1.438 165 I CB -0.113 37.997 38.000 0.184 0.000 1.085 165 I HN 0.152 nan 8.210 nan 0.000 0.427 166 N N 0.952 119.712 118.700 0.099 0.000 2.512 166 N HA -0.008 4.734 4.740 0.003 0.000 0.183 166 N C 0.668 176.218 175.510 0.067 0.000 1.073 166 N CA 0.595 53.706 53.050 0.102 0.000 0.911 166 N CB 0.008 38.536 38.487 0.068 0.000 0.964 166 N HN 0.355 nan 8.380 nan 0.000 0.447 167 R N 0.000 120.532 120.500 0.054 0.000 2.786 167 R HA 0.000 4.342 4.340 0.003 0.000 0.208 167 R CA 0.000 56.126 56.100 0.043 0.000 0.921 167 R CB 0.000 30.322 30.300 0.037 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535