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 2xtg_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQK 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 0.811 119.514 118.700 0.004 0.000 2.135 2 N HA 0.044 4.784 4.740 -0.000 0.000 0.186 2 N C 0.052 175.564 175.510 0.004 0.000 1.027 2 N CA 0.741 53.793 53.050 0.004 0.000 0.849 2 N CB -0.177 38.312 38.487 0.003 0.000 1.002 2 N HN 0.267 nan 8.380 nan 0.000 0.425 3 R N 2.005 122.507 120.500 0.004 0.000 2.605 3 R HA 0.090 4.430 4.340 -0.000 0.000 0.271 3 R C 1.259 177.563 176.300 0.006 0.000 1.418 3 R CA -0.191 55.912 56.100 0.005 0.000 1.102 3 R CB -0.841 29.462 30.300 0.005 0.000 1.131 3 R HN 0.262 nan 8.270 nan 0.000 0.554 4 G N 1.710 110.513 108.800 0.006 0.000 2.442 4 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 4 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 4 G C 0.930 175.835 174.900 0.009 0.000 1.141 4 G CA 0.939 46.043 45.100 0.007 0.000 0.763 4 G HN 0.597 nan 8.290 nan 0.000 0.554 5 A N -0.252 122.573 122.820 0.009 0.000 2.933 5 A HA 0.539 4.859 4.320 -0.000 0.000 0.186 5 A C 1.975 179.565 177.584 0.010 0.000 2.018 5 A CA 0.712 52.757 52.037 0.012 0.000 0.978 5 A CB -0.623 18.385 19.000 0.012 0.000 1.847 5 A HN 1.062 nan 8.150 nan 0.000 0.825 6 L N -1.681 119.548 121.223 0.009 0.000 3.431 6 L HA -0.394 3.946 4.340 -0.000 0.000 0.056 6 L C 2.071 178.945 176.870 0.005 0.000 4.413 6 L CA 2.512 57.355 54.840 0.005 0.000 0.544 6 L CB -1.448 40.613 42.059 0.004 0.000 3.531 6 L HN 0.701 nan 8.230 nan 0.000 0.663 7 I N 0.103 120.677 120.570 0.007 0.000 2.181 7 I HA -0.422 3.748 4.170 -0.000 0.000 0.247 7 I C 2.565 178.689 176.117 0.011 0.000 1.081 7 I CA 2.455 63.760 61.300 0.008 0.000 1.340 7 I CB -0.623 37.383 38.000 0.009 0.000 1.036 7 I HN 0.508 nan 8.210 nan 0.000 0.417 8 K N 0.915 121.324 120.400 0.014 0.000 2.002 8 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 8 K C 1.998 178.608 176.600 0.017 0.000 1.048 8 K CA 1.250 57.550 56.287 0.021 0.000 0.930 8 K CB -0.446 32.071 32.500 0.027 0.000 0.714 8 K HN 0.356 nan 8.250 nan 0.000 0.438 9 L N 1.584 122.812 121.223 0.008 0.000 2.556 9 L HA -0.162 4.178 4.340 -0.000 0.000 0.230 9 L C 2.200 179.050 176.870 -0.034 0.000 1.163 9 L CA 0.335 55.166 54.840 -0.016 0.000 0.819 9 L CB -0.774 41.280 42.059 -0.008 0.000 0.939 9 L HN -0.020 nan 8.230 nan 0.000 0.452 10 V N -0.360 119.547 119.914 -0.011 0.000 2.251 10 V HA -0.184 3.936 4.120 -0.000 0.000 0.237 10 V C 2.274 178.376 176.094 0.014 0.000 1.040 10 V CA 1.431 63.729 62.300 -0.004 0.000 1.005 10 V CB -0.409 31.419 31.823 0.009 0.000 0.645 10 V HN 0.273 nan 8.190 nan 0.000 0.458 11 E N 0.899 121.120 120.200 0.035 0.000 2.271 11 E HA -0.221 4.129 4.350 -0.000 0.000 0.209 11 E C 1.825 178.477 176.600 0.086 0.000 1.046 11 E CA 1.584 58.033 56.400 0.081 0.000 0.840 11 E CB -0.603 29.121 29.700 0.039 0.000 0.738 11 E HN 0.459 nan 8.360 nan 0.000 0.470 12 S N 0.878 116.546 115.700 -0.053 0.000 3.110 12 S HA -0.004 4.466 4.470 -0.000 0.000 0.253 12 S C 0.423 174.906 174.600 -0.196 0.000 1.074 12 S CA 0.021 58.017 58.200 -0.340 0.000 1.201 12 S CB -0.221 62.712 63.200 -0.446 0.000 0.889 12 S HN 0.113 nan 8.310 nan 0.000 0.490 13 R N 0.856 121.460 120.500 0.174 0.000 3.732 13 R HA 0.169 4.509 4.340 -0.000 0.000 0.258 13 R C -0.477 175.847 176.300 0.040 0.000 1.661 13 R CA 0.135 56.274 56.100 0.065 0.000 1.424 13 R CB -0.563 29.737 30.300 -0.000 0.000 1.308 13 R HN 0.496 nan 8.270 nan 0.000 0.634 14 Y N -1.357 118.808 120.300 -0.224 0.000 2.476 14 Y HA 0.026 4.576 4.550 0.000 0.000 0.261 14 Y C 0.968 176.828 175.900 -0.066 0.000 1.077 14 Y CA -1.042 57.004 58.100 -0.089 0.000 1.240 14 Y CB 0.190 38.664 38.460 0.025 0.000 1.317 14 Y HN -0.135 nan 8.280 nan 0.000 0.540 15 V N 0.711 120.571 119.914 -0.089 0.000 2.832 15 V HA -0.055 4.065 4.120 -0.000 0.000 0.299 15 V C 0.878 177.082 176.094 0.184 0.000 1.201 15 V CA -0.696 61.656 62.300 0.087 0.000 1.325 15 V CB 0.392 32.182 31.823 -0.056 0.000 0.871 15 V HN 0.131 nan 8.190 nan 0.000 0.509 16 R N 2.762 123.427 120.500 0.276 0.000 2.562 16 R HA 0.559 4.899 4.340 -0.000 0.000 0.217 16 R C 1.135 177.473 176.300 0.064 0.000 1.234 16 R CA 0.355 56.527 56.100 0.121 0.000 1.027 16 R CB 0.321 30.660 30.300 0.065 0.000 1.525 16 R HN 1.027 nan 8.270 nan 0.000 0.527 17 T N -1.234 113.339 114.554 0.032 0.000 3.415 17 T HA -0.045 4.305 4.350 -0.000 0.000 0.275 17 T C -0.210 174.497 174.700 0.013 0.000 0.864 17 T CA 0.276 62.388 62.100 0.020 0.000 0.796 17 T CB -0.227 68.651 68.868 0.018 0.000 1.240 17 T HN 0.673 nan 8.240 nan 0.000 0.789 18 D N 1.684 122.092 120.400 0.014 0.000 2.325 18 D HA 0.125 4.765 4.640 -0.000 0.000 0.225 18 D C 0.462 176.772 176.300 0.017 0.000 1.096 18 D CA -0.241 53.767 54.000 0.014 0.000 0.844 18 D CB -0.112 40.697 40.800 0.015 0.000 0.925 18 D HN 0.463 nan 8.370 nan 0.000 0.513 19 L N 1.770 123.001 121.223 0.013 0.000 2.369 19 L HA 0.225 4.565 4.340 -0.000 0.000 0.279 19 L C -1.989 174.905 176.870 0.041 0.000 1.108 19 L CA -1.560 53.295 54.840 0.026 0.000 0.852 19 L CB 0.121 42.181 42.059 0.001 0.000 1.169 19 L HN -0.327 nan 8.230 nan 0.000 0.452 20 P HA -0.002 nan 4.420 nan 0.000 0.259 20 P C -0.135 177.244 177.300 0.133 0.000 1.211 20 P CA 0.002 63.154 63.100 0.086 0.000 0.810 20 P CB 0.256 32.004 31.700 0.080 0.000 0.815 21 E N 3.314 123.534 120.200 0.034 0.000 2.465 21 E HA 0.200 4.550 4.350 -0.000 0.000 0.260 21 E C -0.387 176.222 176.600 0.016 0.000 0.980 21 E CA 0.080 56.446 56.400 -0.057 0.000 0.927 21 E CB 0.062 29.721 29.700 -0.068 0.000 0.934 21 E HN 0.361 nan 8.360 nan 0.000 0.459 22 F N 1.914 121.814 119.950 -0.084 0.000 2.692 22 F HA 0.702 5.229 4.527 -0.000 0.000 0.320 22 F C -1.103 174.654 175.800 -0.072 0.000 1.123 22 F CA -1.261 56.689 58.000 -0.083 0.000 0.961 22 F CB 1.112 40.040 39.000 -0.120 0.000 1.383 22 F HN 0.403 nan 8.300 nan 0.000 0.483 23 R N -0.903 119.692 120.500 0.159 0.000 2.664 23 R HA 0.395 4.735 4.340 -0.000 0.000 0.266 23 R C -3.092 173.304 176.300 0.160 0.000 1.046 23 R CA -1.755 54.384 56.100 0.065 0.000 0.885 23 R CB 0.838 31.130 30.300 -0.013 0.000 1.254 23 R HN 0.365 nan 8.270 nan 0.000 0.465 24 P HA -0.282 nan 4.420 nan 0.000 0.049 24 P C 0.263 177.613 177.300 0.084 0.000 1.072 24 P CA 2.117 65.284 63.100 0.111 0.000 1.019 24 P CB -0.491 31.269 31.700 0.101 0.000 1.867 25 G N -1.284 107.564 108.800 0.081 0.000 2.548 25 G HA2 0.093 4.053 3.960 -0.000 0.000 0.221 25 G HA3 0.093 4.053 3.960 -0.000 0.000 0.221 25 G C -0.210 174.694 174.900 0.006 0.000 1.796 25 G CA 0.353 45.479 45.100 0.043 0.000 0.889 25 G HN 0.310 nan 8.290 nan 0.000 0.599 26 D N -0.818 119.569 120.400 -0.021 0.000 2.229 26 D HA 0.217 4.857 4.640 -0.000 0.000 0.209 26 D C -1.027 175.208 176.300 -0.108 0.000 1.295 26 D CA -0.194 53.765 54.000 -0.068 0.000 0.913 26 D CB 1.029 41.792 40.800 -0.061 0.000 1.581 26 D HN 0.236 nan 8.370 nan 0.000 0.502 27 T N 0.653 115.103 114.554 -0.172 0.000 2.876 27 T HA 0.785 5.135 4.350 -0.000 0.000 0.277 27 T C -0.968 173.635 174.700 -0.163 0.000 0.997 27 T CA -0.361 61.610 62.100 -0.216 0.000 0.966 27 T CB 1.434 70.049 68.868 -0.421 0.000 1.312 27 T HN 0.143 nan 8.240 nan 0.000 0.598 28 V N 2.200 122.040 119.914 -0.124 0.000 3.029 28 V HA 0.506 4.626 4.120 -0.000 0.000 0.252 28 V C -1.025 175.062 176.094 -0.012 0.000 1.161 28 V CA -0.718 61.536 62.300 -0.077 0.000 0.948 28 V CB 1.484 33.252 31.823 -0.092 0.000 1.055 28 V HN 0.872 nan 8.190 nan 0.000 0.496 29 R N 2.206 122.754 120.500 0.080 0.000 2.663 29 R HA 0.749 5.089 4.340 -0.000 0.000 0.267 29 R C -0.087 176.292 176.300 0.132 0.000 1.038 29 R CA 0.165 56.317 56.100 0.086 0.000 0.886 29 R CB 1.955 32.275 30.300 0.034 0.000 1.249 29 R HN 1.237 nan 8.270 nan 0.000 0.463 30 V N 0.543 120.496 119.914 0.065 0.000 3.391 30 V HA 0.048 4.168 4.120 -0.000 0.000 0.232 30 V C 0.112 176.190 176.094 -0.026 0.000 1.685 30 V CA 1.077 63.393 62.300 0.026 0.000 1.487 30 V CB -0.424 31.411 31.823 0.020 0.000 1.185 30 V HN 1.171 nan 8.190 nan 0.000 0.492 31 S N 0.025 115.694 115.700 -0.052 0.000 2.929 31 S HA 0.779 5.249 4.470 -0.000 0.000 0.311 31 S C -0.182 174.452 174.600 0.057 0.000 1.213 31 S CA -0.195 57.926 58.200 -0.132 0.000 0.908 31 S CB 1.239 64.121 63.200 -0.530 0.000 1.287 31 S HN 1.548 nan 8.310 nan 0.000 0.594 32 Y N -0.305 119.947 120.300 -0.080 0.000 2.901 32 Y HA 0.701 5.251 4.550 -0.000 0.000 0.160 32 Y C -0.198 175.681 175.900 -0.035 0.000 0.910 32 Y CA -0.563 57.506 58.100 -0.052 0.000 1.697 32 Y CB -1.059 37.366 38.460 -0.058 0.000 1.198 32 Y HN 0.645 nan 8.280 nan 0.000 0.416 33 K N 0.259 120.673 120.400 0.023 0.000 6.490 33 K HA -0.066 4.254 4.320 -0.000 0.000 0.811 33 K C -1.663 174.957 176.600 0.034 0.000 2.112 33 K CA 0.379 56.650 56.287 -0.026 0.000 1.664 33 K CB -1.383 31.050 32.500 -0.111 0.000 2.161 33 K HN 0.365 nan 8.250 nan 0.000 0.289 34 V N 5.037 124.982 119.914 0.051 0.000 2.257 34 V HA 0.270 4.390 4.120 -0.000 0.000 0.269 34 V C 0.539 176.647 176.094 0.023 0.000 1.040 34 V CA -0.071 62.254 62.300 0.041 0.000 0.813 34 V CB 0.740 32.595 31.823 0.052 0.000 1.065 34 V HN 0.654 nan 8.190 nan 0.000 0.457 35 K N 2.116 122.524 120.400 0.014 0.000 2.283 35 K HA 0.607 4.927 4.320 -0.000 0.000 0.257 35 K C 0.207 176.812 176.600 0.007 0.000 1.066 35 K CA -0.750 55.542 56.287 0.008 0.000 0.891 35 K CB 1.684 34.185 32.500 0.002 0.000 1.438 35 K HN 0.132 nan 8.250 nan 0.000 0.464 36 E N -0.597 119.606 120.200 0.005 0.000 2.722 36 E HA -0.245 4.105 4.350 -0.000 0.000 0.265 36 E C 0.423 177.027 176.600 0.007 0.000 1.081 36 E CA 0.828 57.232 56.400 0.005 0.000 0.781 36 E CB -1.761 27.942 29.700 0.004 0.000 1.372 36 E HN 1.112 nan 8.360 nan 0.000 0.423 37 G N 0.267 109.072 108.800 0.008 0.000 2.225 37 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 37 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 37 G C -0.115 174.790 174.900 0.009 0.000 1.024 37 G CA 1.007 46.112 45.100 0.008 0.000 0.784 37 G HN 0.826 nan 8.290 nan 0.000 0.507 38 N N -2.477 116.229 118.700 0.011 0.000 2.853 38 N HA 0.616 5.356 4.740 -0.000 0.000 0.258 38 N C -0.357 175.163 175.510 0.017 0.000 1.444 38 N CA -1.459 51.598 53.050 0.012 0.000 0.837 38 N CB 0.915 39.408 38.487 0.010 0.000 1.489 38 N HN 0.033 nan 8.380 nan 0.000 0.529 39 R N 0.595 121.107 120.500 0.020 0.000 3.472 39 R HA 0.285 4.625 4.340 -0.000 0.000 0.322 39 R C -0.461 175.856 176.300 0.029 0.000 1.330 39 R CA -0.331 55.786 56.100 0.029 0.000 1.387 39 R CB 0.519 30.838 30.300 0.031 0.000 1.446 39 R HN 0.727 nan 8.270 nan 0.000 0.628 40 T N -3.003 111.564 114.554 0.021 0.000 2.604 40 T HA 0.500 4.850 4.350 -0.000 0.000 0.267 40 T C -0.423 174.283 174.700 0.009 0.000 0.923 40 T CA -1.025 61.086 62.100 0.018 0.000 1.077 40 T CB 1.460 70.336 68.868 0.013 0.000 1.392 40 T HN 0.307 nan 8.240 nan 0.000 0.531 41 R N 0.470 120.973 120.500 0.005 0.000 1.234 41 R HA -0.119 4.221 4.340 -0.000 0.000 0.419 41 R C -1.057 175.234 176.300 -0.014 0.000 1.334 41 R CA 0.377 56.474 56.100 -0.005 0.000 1.106 41 R CB -1.357 28.938 30.300 -0.009 0.000 3.296 41 R HN 0.882 nan 8.270 nan 0.000 0.499 42 I N 1.659 122.220 120.570 -0.014 0.000 2.339 42 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 42 I C 0.201 176.297 176.117 -0.036 0.000 0.994 42 I CA -0.769 60.515 61.300 -0.027 0.000 1.191 42 I CB 1.681 39.677 38.000 -0.007 0.000 1.343 42 I HN 0.513 nan 8.210 nan 0.000 0.458 43 Q N 4.667 124.426 119.800 -0.069 0.000 2.235 43 Q HA 0.341 4.681 4.340 -0.000 0.000 0.250 43 Q C -1.185 174.797 176.000 -0.029 0.000 0.909 43 Q CA -0.412 55.358 55.803 -0.054 0.000 0.910 43 Q CB 1.782 30.465 28.738 -0.091 0.000 1.223 43 Q HN 0.770 nan 8.270 nan 0.000 0.432 44 D N 1.484 121.898 120.400 0.024 0.000 2.539 44 D HA 0.470 5.110 4.640 -0.000 0.000 0.276 44 D C -1.376 175.052 176.300 0.212 0.000 1.206 44 D CA -0.116 53.933 54.000 0.082 0.000 1.081 44 D CB 0.748 41.577 40.800 0.048 0.000 1.142 44 D HN 0.445 nan 8.370 nan 0.000 0.595 45 F N 0.690 120.653 119.950 0.021 0.000 3.483 45 F HA 0.170 4.697 4.527 -0.000 0.000 0.402 45 F C -1.260 174.554 175.800 0.022 0.000 1.202 45 F CA -0.729 57.292 58.000 0.036 0.000 1.337 45 F CB 0.708 39.781 39.000 0.121 0.000 2.157 45 F HN 0.171 nan 8.300 nan 0.000 0.723 46 E N 3.219 123.289 120.200 -0.217 0.000 2.166 46 E HA 0.568 4.918 4.350 -0.000 0.000 0.279 46 E C 0.140 176.468 176.600 -0.453 0.000 1.095 46 E CA 0.396 56.642 56.400 -0.257 0.000 0.888 46 E CB 0.342 29.944 29.700 -0.163 0.000 1.041 46 E HN 0.823 nan 8.360 nan 0.000 0.414 47 G N 3.200 111.738 108.800 -0.437 0.000 2.559 47 G HA2 0.370 4.330 3.960 -0.000 0.000 0.291 47 G HA3 0.370 4.330 3.960 -0.000 0.000 0.291 47 G C -1.288 173.455 174.900 -0.263 0.000 1.424 47 G CA -0.996 43.847 45.100 -0.429 0.000 0.786 47 G HN 0.405 nan 8.290 nan 0.000 0.485 48 I N 0.419 120.870 120.570 -0.198 0.000 2.575 48 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 48 I C 0.843 176.910 176.117 -0.082 0.000 1.085 48 I CA -0.399 60.828 61.300 -0.121 0.000 1.403 48 I CB 1.742 39.678 38.000 -0.106 0.000 1.409 48 I HN 0.314 nan 8.210 nan 0.000 0.557 49 V N 7.278 127.174 119.914 -0.030 0.000 2.368 49 V HA 0.273 4.393 4.120 -0.000 0.000 0.266 49 V C 0.477 176.602 176.094 0.052 0.000 1.045 49 V CA 0.142 62.472 62.300 0.050 0.000 0.899 49 V CB 0.493 32.381 31.823 0.109 0.000 1.006 49 V HN 0.675 nan 8.190 nan 0.000 0.470 50 I N 5.525 126.105 120.570 0.017 0.000 3.081 50 I HA 0.387 4.557 4.170 -0.000 0.000 0.274 50 I C 1.178 177.268 176.117 -0.044 0.000 1.178 50 I CA 0.737 62.012 61.300 -0.042 0.000 1.460 50 I CB -0.123 37.785 38.000 -0.154 0.000 1.137 50 I HN 0.742 nan 8.210 nan 0.000 0.443 51 R N 1.195 121.695 120.500 0.000 0.000 2.584 51 R HA 0.562 4.902 4.340 -0.000 0.000 0.276 51 R C -1.808 174.586 176.300 0.157 0.000 1.046 51 R CA -0.485 55.630 56.100 0.025 0.000 0.906 51 R CB 1.590 31.829 30.300 -0.102 0.000 1.215 51 R HN 0.014 nan 8.270 nan 0.000 0.449 52 I N 4.560 125.219 120.570 0.148 0.000 2.537 52 I HA 0.348 4.518 4.170 -0.000 0.000 0.276 52 I C -0.062 176.130 176.117 0.126 0.000 1.063 52 I CA -0.611 60.800 61.300 0.185 0.000 1.144 52 I CB 1.505 39.551 38.000 0.076 0.000 1.252 52 I HN 0.405 nan 8.210 nan 0.000 0.480 53 R N 6.050 126.630 120.500 0.133 0.000 2.210 53 R HA 0.397 4.737 4.340 -0.000 0.000 0.338 53 R C -0.218 176.139 176.300 0.096 0.000 1.062 53 R CA -0.492 55.666 56.100 0.098 0.000 0.902 53 R CB 0.669 31.018 30.300 0.082 0.000 1.050 53 R HN 0.543 nan 8.270 nan 0.000 0.461 54 R N 2.175 122.721 120.500 0.076 0.000 2.500 54 R HA 0.158 4.498 4.340 -0.000 0.000 0.275 54 R C 0.359 176.699 176.300 0.066 0.000 1.051 54 R CA -0.300 55.844 56.100 0.073 0.000 1.088 54 R CB 0.624 30.955 30.300 0.052 0.000 1.063 54 R HN 0.619 nan 8.270 nan 0.000 0.511 55 N N -0.485 118.262 118.700 0.077 0.000 2.939 55 N HA 0.042 4.782 4.740 -0.000 0.000 0.185 55 N C 0.134 175.701 175.510 0.094 0.000 1.249 55 N CA 0.689 53.779 53.050 0.066 0.000 2.154 55 N CB 0.341 38.856 38.487 0.047 0.000 1.223 55 N HN 0.821 nan 8.380 nan 0.000 0.707 56 G N 0.885 109.755 108.800 0.115 0.000 2.720 56 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.293 56 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.293 56 G C 0.065 175.122 174.900 0.261 0.000 1.256 56 G CA 0.277 45.468 45.100 0.153 0.000 0.974 56 G HN 0.304 nan 8.290 nan 0.000 0.551 57 F N 4.277 124.231 119.950 0.006 0.000 2.234 57 F HA 0.403 4.930 4.527 0.000 0.000 0.292 57 F C 1.776 177.545 175.800 -0.053 0.000 1.187 57 F CA -0.333 57.614 58.000 -0.088 0.000 1.128 57 F CB -0.430 38.485 39.000 -0.143 0.000 1.507 57 F HN 1.078 nan 8.300 nan 0.000 0.512 58 N N 0.797 119.132 118.700 -0.608 0.000 2.745 58 N HA -0.248 4.492 4.740 -0.000 0.000 0.271 58 N C -1.041 174.398 175.510 -0.119 0.000 0.960 58 N CA 0.498 53.257 53.050 -0.485 0.000 0.833 58 N CB -1.743 36.415 38.487 -0.548 0.000 0.919 58 N HN 0.618 nan 8.380 nan 0.000 0.566 59 T N -2.120 112.459 114.554 0.041 0.000 2.856 59 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 59 T C 0.391 175.190 174.700 0.165 0.000 1.008 59 T CA -0.193 61.976 62.100 0.115 0.000 0.997 59 T CB 2.254 71.225 68.868 0.172 0.000 0.992 59 T HN 0.373 nan 8.240 nan 0.000 0.454 60 T N -0.380 114.256 114.554 0.137 0.000 2.807 60 T HA 0.892 5.242 4.350 -0.000 0.000 0.277 60 T C -0.808 174.039 174.700 0.245 0.000 1.006 60 T CA -0.980 61.188 62.100 0.115 0.000 1.006 60 T CB 1.326 70.185 68.868 -0.015 0.000 1.274 60 T HN 1.099 nan 8.240 nan 0.000 0.569 61 F N -1.717 118.318 119.950 0.142 0.000 2.693 61 F HA 0.748 5.275 4.527 0.000 0.000 0.309 61 F C -0.773 175.062 175.800 0.057 0.000 1.129 61 F CA -0.887 57.195 58.000 0.138 0.000 0.948 61 F CB 1.333 40.505 39.000 0.287 0.000 1.315 61 F HN 0.921 nan 8.300 nan 0.000 0.447 62 T N 0.094 114.743 114.554 0.159 0.000 2.893 62 T HA 0.826 5.176 4.350 -0.000 0.000 0.291 62 T C -1.669 173.063 174.700 0.053 0.000 1.028 62 T CA -0.702 61.370 62.100 -0.046 0.000 0.995 62 T CB 1.697 70.505 68.868 -0.101 0.000 1.051 62 T HN 0.864 nan 8.240 nan 0.000 0.470 63 V N 2.983 122.892 119.914 -0.007 0.000 2.588 63 V HA 0.643 4.763 4.120 -0.000 0.000 0.304 63 V C -0.010 176.089 176.094 0.008 0.000 1.042 63 V CA -1.039 61.273 62.300 0.019 0.000 0.877 63 V CB 1.687 33.543 31.823 0.055 0.000 0.996 63 V HN 1.019 nan 8.190 nan 0.000 0.425 64 R N 3.258 123.701 120.500 -0.094 0.000 2.387 64 R HA 0.727 5.067 4.340 -0.000 0.000 0.314 64 R C -0.875 175.323 176.300 -0.171 0.000 0.958 64 R CA -0.657 55.396 56.100 -0.079 0.000 0.846 64 R CB 1.306 31.556 30.300 -0.082 0.000 1.147 64 R HN 0.720 nan 8.270 nan 0.000 0.447 65 K N 2.744 123.072 120.400 -0.119 0.000 2.498 65 K HA 0.316 4.636 4.320 -0.000 0.000 0.254 65 K C -1.769 174.803 176.600 -0.046 0.000 0.933 65 K CA -0.704 55.479 56.287 -0.174 0.000 0.806 65 K CB 2.075 34.339 32.500 -0.392 0.000 1.301 65 K HN 0.282 nan 8.250 nan 0.000 0.432 66 V N 2.666 122.545 119.914 -0.059 0.000 2.348 66 V HA 0.432 4.552 4.120 -0.000 0.000 0.270 66 V C -0.494 175.582 176.094 -0.031 0.000 1.037 66 V CA -0.727 61.559 62.300 -0.024 0.000 0.872 66 V CB 1.084 32.889 31.823 -0.028 0.000 1.002 66 V HN 0.727 nan 8.190 nan 0.000 0.464 67 S N 4.728 120.431 115.700 0.006 0.000 2.461 67 S HA 0.664 5.134 4.470 -0.000 0.000 0.322 67 S C -0.338 174.309 174.600 0.079 0.000 1.063 67 S CA -0.393 57.782 58.200 -0.042 0.000 1.120 67 S CB 0.006 63.207 63.200 0.002 0.000 0.968 67 S HN 0.691 nan 8.310 nan 0.000 0.467 68 Y N 1.110 121.417 120.300 0.011 0.000 2.903 68 Y HA -0.397 4.153 4.550 -0.000 0.000 0.466 68 Y C 1.992 177.894 175.900 0.004 0.000 1.201 68 Y CA 1.265 59.369 58.100 0.006 0.000 2.493 68 Y CB -1.543 36.921 38.460 0.007 0.000 1.237 68 Y HN 0.593 nan 8.280 nan 0.000 0.633 69 G N 0.090 109.011 108.800 0.203 0.000 2.418 69 G HA2 0.070 4.030 3.960 -0.000 0.000 0.217 69 G HA3 0.070 4.030 3.960 -0.000 0.000 0.217 69 G C 0.301 175.246 174.900 0.075 0.000 1.158 69 G CA 1.192 46.351 45.100 0.098 0.000 0.771 69 G HN 0.462 nan 8.290 nan 0.000 0.545 70 V N 0.824 120.789 119.914 0.084 0.000 2.775 70 V HA 0.549 4.669 4.120 -0.000 0.000 0.299 70 V C 0.976 177.102 176.094 0.053 0.000 1.062 70 V CA -0.200 62.136 62.300 0.060 0.000 1.063 70 V CB 1.127 32.987 31.823 0.062 0.000 0.994 70 V HN 0.277 nan 8.190 nan 0.000 0.483 71 G N 2.145 110.967 108.800 0.037 0.000 2.388 71 G HA2 0.619 4.579 3.960 -0.000 0.000 0.330 71 G HA3 0.619 4.579 3.960 -0.000 0.000 0.330 71 G C -1.081 173.845 174.900 0.042 0.000 1.142 71 G CA -0.427 44.690 45.100 0.029 0.000 0.908 71 G HN 0.597 nan 8.290 nan 0.000 0.473 72 V N 1.159 121.116 119.914 0.072 0.000 2.769 72 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 72 V C -0.373 175.809 176.094 0.147 0.000 1.061 72 V CA -0.869 61.493 62.300 0.104 0.000 0.931 72 V CB 2.050 33.957 31.823 0.140 0.000 1.010 72 V HN 0.819 nan 8.190 nan 0.000 0.433 73 E N 2.772 123.021 120.200 0.082 0.000 2.248 73 E HA 0.624 4.974 4.350 -0.000 0.000 0.267 73 E C -1.153 175.418 176.600 -0.049 0.000 0.877 73 E CA -0.954 55.476 56.400 0.050 0.000 0.759 73 E CB 2.467 32.154 29.700 -0.021 0.000 1.182 73 E HN 0.381 nan 8.360 nan 0.000 0.418 74 R N 2.251 122.692 120.500 -0.097 0.000 2.561 74 R HA 0.484 4.824 4.340 -0.000 0.000 0.297 74 R C -1.111 174.854 176.300 -0.558 0.000 0.969 74 R CA -1.017 54.825 56.100 -0.430 0.000 0.879 74 R CB 1.424 31.220 30.300 -0.841 0.000 1.178 74 R HN 0.437 nan 8.270 nan 0.000 0.445 75 I N 3.992 124.280 120.570 -0.471 0.000 2.355 75 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 75 I C -0.720 175.205 176.117 -0.319 0.000 0.999 75 I CA -0.229 60.840 61.300 -0.384 0.000 1.163 75 I CB 0.789 38.680 38.000 -0.181 0.000 1.316 75 I HN 0.279 nan 8.210 nan 0.000 0.454 76 F N 7.030 126.667 119.950 -0.523 0.000 2.480 76 F HA 0.490 5.017 4.527 0.000 0.000 0.329 76 F C -1.608 173.943 175.800 -0.414 0.000 1.091 76 F CA -2.699 54.994 58.000 -0.513 0.000 0.972 76 F CB 1.195 39.778 39.000 -0.695 0.000 1.150 76 F HN 0.321 nan 8.300 nan 0.000 0.467 77 P HA -0.008 nan 4.420 nan 0.000 0.239 77 P C 1.238 178.709 177.300 0.285 0.000 1.184 77 P CA 0.931 64.072 63.100 0.069 0.000 0.760 77 P CB 0.385 32.082 31.700 -0.005 0.000 0.884 78 L N -4.109 117.347 121.223 0.388 0.000 5.198 78 L HA -0.269 4.071 4.340 -0.000 0.000 0.414 78 L C -0.711 176.234 176.870 0.124 0.000 0.922 78 L CA 1.294 56.413 54.840 0.464 0.000 1.585 78 L CB -1.080 41.228 42.059 0.415 0.000 1.671 78 L HN 0.267 nan 8.230 nan 0.000 0.621 79 H N -2.430 116.761 119.070 0.202 0.000 2.985 79 H HA 0.696 5.252 4.556 -0.000 0.000 0.360 79 H C 0.466 175.846 175.328 0.086 0.000 1.221 79 H CA 0.355 56.512 56.048 0.182 0.000 1.121 79 H CB 1.785 31.729 29.762 0.304 0.000 1.854 79 H HN 0.068 nan 8.280 nan 0.000 0.551 80 S N 0.078 115.906 115.700 0.213 0.000 4.159 80 S HA -0.139 4.331 4.470 -0.000 0.000 0.514 80 S C -1.903 172.692 174.600 -0.009 0.000 1.865 80 S CA 0.573 58.829 58.200 0.093 0.000 4.250 80 S CB -1.875 61.364 63.200 0.065 0.000 0.202 80 S HN 0.795 nan 8.310 nan 0.000 0.454 81 P HA 0.535 nan 4.420 nan 0.000 0.221 81 P C -1.397 175.884 177.300 -0.031 0.000 1.854 81 P CA -0.021 62.996 63.100 -0.139 0.000 0.985 81 P CB -0.364 31.141 31.700 -0.325 0.000 1.711 82 L N 1.123 122.351 121.223 0.009 0.000 2.342 82 L HA 0.378 4.718 4.340 -0.000 0.000 0.276 82 L C 1.903 178.801 176.870 0.047 0.000 0.997 82 L CA -0.567 54.301 54.840 0.045 0.000 0.838 82 L CB 1.083 43.160 42.059 0.029 0.000 1.224 82 L HN -0.050 nan 8.230 nan 0.000 0.416 83 I N 0.543 121.144 120.570 0.051 0.000 2.142 83 I HA -0.137 4.033 4.170 -0.000 0.000 0.240 83 I C 0.790 176.925 176.117 0.030 0.000 1.078 83 I CA 1.043 62.365 61.300 0.037 0.000 1.343 83 I CB -0.090 37.929 38.000 0.032 0.000 1.046 83 I HN 0.747 nan 8.210 nan 0.000 0.405 84 Q N 0.704 120.521 119.800 0.028 0.000 2.873 84 Q HA 0.535 4.875 4.340 -0.000 0.000 0.297 84 Q C -0.652 175.363 176.000 0.024 0.000 1.064 84 Q CA -1.052 54.764 55.803 0.022 0.000 0.816 84 Q CB 1.806 30.552 28.738 0.013 0.000 1.481 84 Q HN 0.160 nan 8.270 nan 0.000 0.488 85 K N 0.016 120.421 120.400 0.009 0.000 2.702 85 K HA 0.337 4.657 4.320 -0.000 0.000 0.182 85 K C -0.279 176.292 176.600 -0.048 0.000 1.167 85 K CA -0.144 56.135 56.287 -0.013 0.000 1.128 85 K CB 0.973 33.463 32.500 -0.016 0.000 0.838 85 K HN 0.619 nan 8.250 nan 0.000 0.491 86 I N 3.130 123.684 120.570 -0.027 0.000 2.993 86 I HA -0.157 4.013 4.170 -0.000 0.000 0.301 86 I C -0.208 175.875 176.117 -0.058 0.000 1.229 86 I CA 0.814 62.094 61.300 -0.034 0.000 1.435 86 I CB 0.448 38.437 38.000 -0.019 0.000 1.328 86 I HN 0.272 nan 8.210 nan 0.000 0.584 87 D N 6.642 127.006 120.400 -0.061 0.000 2.414 87 D HA 0.327 4.967 4.640 -0.000 0.000 0.241 87 D C 0.262 176.528 176.300 -0.056 0.000 1.008 87 D CA -0.567 53.385 54.000 -0.080 0.000 1.001 87 D CB 1.487 42.234 40.800 -0.089 0.000 1.277 87 D HN 0.205 nan 8.370 nan 0.000 0.538 88 I N -0.436 120.096 120.570 -0.063 0.000 5.336 88 I HA 0.140 4.310 4.170 -0.000 0.000 0.226 88 I C 0.623 176.717 176.117 -0.038 0.000 0.934 88 I CA -0.137 61.133 61.300 -0.050 0.000 1.596 88 I CB -0.703 37.262 38.000 -0.058 0.000 1.414 88 I HN 0.210 nan 8.210 nan 0.000 0.450 89 V N 1.369 121.261 119.914 -0.037 0.000 2.376 89 V HA 0.275 4.395 4.120 -0.000 0.000 0.287 89 V C 0.834 176.918 176.094 -0.018 0.000 1.015 89 V CA -0.465 61.821 62.300 -0.023 0.000 0.834 89 V CB 1.086 32.897 31.823 -0.020 0.000 1.001 89 V HN 0.429 nan 8.190 nan 0.000 0.428 90 Q N 2.923 122.720 119.800 -0.006 0.000 2.522 90 Q HA -0.188 4.152 4.340 -0.000 0.000 0.216 90 Q C 1.918 177.927 176.000 0.016 0.000 0.986 90 Q CA 1.188 56.998 55.803 0.012 0.000 0.901 90 Q CB -0.148 28.606 28.738 0.027 0.000 0.954 90 Q HN 0.654 nan 8.270 nan 0.000 0.502 91 R N -0.945 119.559 120.500 0.007 0.000 2.335 91 R HA -0.377 3.963 4.340 -0.000 0.000 0.224 91 R C 1.683 177.996 176.300 0.020 0.000 1.071 91 R CA 1.695 57.800 56.100 0.010 0.000 0.786 91 R CB -1.542 28.760 30.300 0.003 0.000 0.969 91 R HN 0.541 nan 8.270 nan 0.000 0.375 92 G N -0.543 108.272 108.800 0.025 0.000 2.793 92 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.334 92 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.334 92 G C 0.382 175.310 174.900 0.046 0.000 1.186 92 G CA 0.827 45.951 45.100 0.041 0.000 0.960 92 G HN 0.428 nan 8.290 nan 0.000 0.562 93 R N -0.722 119.803 120.500 0.043 0.000 3.963 93 R HA -0.125 4.215 4.340 -0.000 0.000 0.394 93 R C 1.025 177.360 176.300 0.058 0.000 1.131 93 R CA 2.131 58.256 56.100 0.042 0.000 1.059 93 R CB -2.408 27.914 30.300 0.036 0.000 1.614 93 R HN 2.198 nan 8.270 nan 0.000 0.546 94 A N 1.736 124.600 122.820 0.073 0.000 2.505 94 A HA 0.165 4.485 4.320 -0.000 0.000 0.271 94 A C 1.304 178.925 177.584 0.062 0.000 1.112 94 A CA 0.114 52.212 52.037 0.101 0.000 0.781 94 A CB 0.116 19.187 19.000 0.118 0.000 1.059 94 A HN 0.154 nan 8.150 nan 0.000 0.508 95 R N 1.164 121.687 120.500 0.038 0.000 2.328 95 R HA -0.003 4.337 4.340 -0.000 0.000 0.200 95 R C 0.454 176.744 176.300 -0.016 0.000 0.983 95 R CA 0.605 56.706 56.100 0.002 0.000 1.062 95 R CB -0.606 29.683 30.300 -0.019 0.000 0.956 95 R HN 0.919 nan 8.270 nan 0.000 0.479 96 R N -3.740 116.758 120.500 -0.003 0.000 2.764 96 R HA 0.599 4.938 4.340 -0.000 0.000 0.270 96 R C 0.353 176.677 176.300 0.041 0.000 1.014 96 R CA -0.178 55.920 56.100 -0.003 0.000 0.904 96 R CB 0.479 30.743 30.300 -0.060 0.000 1.236 96 R HN -0.201 nan 8.270 nan 0.000 0.466 97 A N 1.684 124.529 122.820 0.042 0.000 2.481 97 A HA -0.139 4.181 4.320 -0.000 0.000 0.204 97 A C 0.178 177.829 177.584 0.110 0.000 1.187 97 A CA 1.443 53.519 52.037 0.066 0.000 0.928 97 A CB -0.706 18.329 19.000 0.057 0.000 0.788 97 A HN 0.571 nan 8.150 nan 0.000 0.548 98 K N -0.395 120.095 120.400 0.149 0.000 2.174 98 K HA 0.517 4.837 4.320 -0.000 0.000 0.275 98 K C -1.083 175.706 176.600 0.316 0.000 1.015 98 K CA -0.024 56.402 56.287 0.232 0.000 0.933 98 K CB 0.944 33.648 32.500 0.340 0.000 1.025 98 K HN 0.458 nan 8.250 nan 0.000 0.463 99 L N 1.112 122.532 121.223 0.327 0.000 2.480 99 L HA 0.397 4.737 4.340 -0.000 0.000 0.253 99 L C -0.613 176.474 176.870 0.360 0.000 1.324 99 L CA -0.373 54.779 54.840 0.519 0.000 0.916 99 L CB 0.302 42.733 42.059 0.620 0.000 1.160 99 L HN 0.463 nan 8.230 nan 0.000 0.503 100 Y N 0.596 121.040 120.300 0.240 0.000 2.475 100 Y HA 0.021 4.571 4.550 -0.000 0.000 0.289 100 Y C 2.088 178.046 175.900 0.096 0.000 1.121 100 Y CA 0.406 58.577 58.100 0.118 0.000 1.257 100 Y CB -0.593 37.930 38.460 0.105 0.000 1.026 100 Y HN 0.659 nan 8.280 nan 0.000 0.555 101 F N 1.028 121.093 119.950 0.192 0.000 2.323 101 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 101 F C 1.654 177.496 175.800 0.071 0.000 1.060 101 F CA 0.536 58.597 58.000 0.101 0.000 1.398 101 F CB -1.781 37.262 39.000 0.072 0.000 1.075 101 F HN 0.164 nan 8.300 nan 0.000 0.540 102 I N -1.203 118.933 120.570 -0.722 0.000 2.439 102 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 102 I C 2.507 178.505 176.117 -0.199 0.000 1.139 102 I CA 0.670 61.654 61.300 -0.527 0.000 1.438 102 I CB -0.783 36.919 38.000 -0.497 0.000 1.085 102 I HN 0.011 nan 8.210 nan 0.000 0.427 103 R N 1.695 122.131 120.500 -0.106 0.000 2.326 103 R HA -0.215 4.125 4.340 -0.000 0.000 0.216 103 R C 2.075 178.362 176.300 -0.021 0.000 1.064 103 R CA 2.429 58.511 56.100 -0.029 0.000 0.827 103 R CB -0.886 29.441 30.300 0.045 0.000 0.809 103 R HN 0.455 nan 8.270 nan 0.000 0.430 104 N N 0.835 119.542 118.700 0.011 0.000 2.013 104 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 104 N C 0.617 176.128 175.510 0.001 0.000 1.084 104 N CA 1.108 54.167 53.050 0.016 0.000 0.904 104 N CB -0.839 37.669 38.487 0.036 0.000 1.065 104 N HN 0.129 nan 8.380 nan 0.000 0.492 105 L N 1.420 122.649 121.223 0.010 0.000 2.515 105 L HA 0.125 4.465 4.340 -0.000 0.000 0.281 105 L C 0.214 177.073 176.870 -0.018 0.000 1.131 105 L CA -0.205 54.638 54.840 0.005 0.000 0.905 105 L CB -0.343 41.730 42.059 0.023 0.000 1.246 105 L HN 0.303 nan 8.230 nan 0.000 0.463 106 S N 1.174 116.858 115.700 -0.027 0.000 2.541 106 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 106 S C -0.567 174.014 174.600 -0.031 0.000 1.133 106 S CA -0.299 57.874 58.200 -0.045 0.000 0.876 106 S CB 3.101 66.259 63.200 -0.070 0.000 1.105 106 S HN 0.708 nan 8.310 nan 0.000 0.470 107 D N 2.733 123.114 120.400 -0.032 0.000 1.831 107 D HA -0.115 4.525 4.640 -0.000 0.000 0.046 107 D C 1.106 177.393 176.300 -0.023 0.000 1.453 107 D CA 0.448 54.434 54.000 -0.024 0.000 0.622 107 D CB -0.737 40.055 40.800 -0.013 0.000 3.230 107 D HN 0.619 nan 8.370 nan 0.000 0.191 108 R N 1.032 121.523 120.500 -0.015 0.000 2.167 108 R HA 0.387 4.727 4.340 -0.000 0.000 0.201 108 R C 1.949 178.243 176.300 -0.010 0.000 1.024 108 R CA 0.757 56.850 56.100 -0.012 0.000 1.053 108 R CB -0.169 30.128 30.300 -0.006 0.000 0.987 108 R HN 0.155 nan 8.270 nan 0.000 0.493 109 E N 1.059 121.255 120.200 -0.007 0.000 2.110 109 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 109 E C 1.726 178.324 176.600 -0.004 0.000 0.988 109 E CA 0.943 57.344 56.400 0.002 0.000 0.804 109 E CB 0.020 29.725 29.700 0.009 0.000 0.745 109 E HN 0.269 nan 8.360 nan 0.000 0.458 110 I N 1.344 121.897 120.570 -0.028 0.000 2.208 110 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 110 I C 2.184 178.280 176.117 -0.034 0.000 1.097 110 I CA 1.454 62.721 61.300 -0.056 0.000 1.363 110 I CB -0.739 37.208 38.000 -0.088 0.000 1.051 110 I HN 0.141 nan 8.210 nan 0.000 0.413 111 R N 1.557 122.042 120.500 -0.026 0.000 2.555 111 R HA 0.105 4.445 4.340 -0.000 0.000 0.272 111 R C 1.464 177.762 176.300 -0.004 0.000 1.089 111 R CA 0.055 56.144 56.100 -0.018 0.000 1.126 111 R CB -0.213 30.073 30.300 -0.024 0.000 1.250 111 R HN 0.386 nan 8.270 nan 0.000 0.551 112 R N -0.866 119.637 120.500 0.005 0.000 2.556 112 R HA 0.240 4.580 4.340 -0.000 0.000 0.276 112 R C 0.934 177.250 176.300 0.027 0.000 0.931 112 R CA -0.517 55.591 56.100 0.013 0.000 1.061 112 R CB 0.286 30.593 30.300 0.012 0.000 1.432 112 R HN -0.047 nan 8.270 nan 0.000 0.547 113 K N 0.790 121.213 120.400 0.037 0.000 2.352 113 K HA 0.281 4.601 4.320 -0.000 0.000 0.194 113 K C 0.117 176.763 176.600 0.077 0.000 1.038 113 K CA 0.273 56.603 56.287 0.071 0.000 1.023 113 K CB 0.614 33.177 32.500 0.106 0.000 0.840 113 K HN 0.184 nan 8.250 nan 0.000 0.519 114 L N 3.347 124.599 121.223 0.049 0.000 2.581 114 L HA 0.275 4.615 4.340 -0.000 0.000 0.241 114 L C -0.280 176.605 176.870 0.024 0.000 1.265 114 L CA -0.532 54.334 54.840 0.044 0.000 0.954 114 L CB 0.607 42.681 42.059 0.025 0.000 1.269 114 L HN -0.124 nan 8.230 nan 0.000 0.475 115 R N 0.826 121.342 120.500 0.026 0.000 2.649 115 R HA 0.517 4.857 4.340 -0.000 0.000 0.270 115 R C 0.430 176.738 176.300 0.014 0.000 1.105 115 R CA -0.348 55.761 56.100 0.016 0.000 1.193 115 R CB 0.572 30.882 30.300 0.017 0.000 1.120 115 R HN 0.389 nan 8.270 nan 0.000 0.561 116 A N 0.479 123.304 122.820 0.008 0.000 2.386 116 A HA 0.055 4.375 4.320 -0.000 0.000 0.246 116 A C 0.022 177.612 177.584 0.010 0.000 1.089 116 A CA 0.087 52.128 52.037 0.007 0.000 0.790 116 A CB 0.075 19.077 19.000 0.002 0.000 1.042 116 A HN 0.631 nan 8.150 nan 0.000 0.497 117 D N -0.432 119.974 120.400 0.010 0.000 2.739 117 D HA 0.219 4.859 4.640 -0.000 0.000 0.335 117 D C 1.164 177.469 176.300 0.009 0.000 1.216 117 D CA -0.328 53.679 54.000 0.012 0.000 0.808 117 D CB -0.113 40.697 40.800 0.016 0.000 1.121 117 D HN 0.513 nan 8.370 nan 0.000 0.499 118 R N 0.646 121.150 120.500 0.006 0.000 2.133 118 R HA -0.196 4.144 4.340 -0.000 0.000 0.247 118 R C 1.872 178.175 176.300 0.005 0.000 1.151 118 R CA 1.151 57.254 56.100 0.005 0.000 0.971 118 R CB 0.029 30.331 30.300 0.003 0.000 0.866 118 R HN 0.278 nan 8.270 nan 0.000 0.447 119 K N 0.938 121.342 120.400 0.006 0.000 2.077 119 K HA -0.224 4.096 4.320 -0.000 0.000 0.213 119 K C 2.033 178.637 176.600 0.006 0.000 1.051 119 K CA 1.776 58.066 56.287 0.006 0.000 0.929 119 K CB 0.016 32.520 32.500 0.006 0.000 0.715 119 K HN 0.180 nan 8.250 nan 0.000 0.451 120 R N -0.169 120.336 120.500 0.008 0.000 2.127 120 R HA 0.059 4.399 4.340 -0.000 0.000 0.217 120 R C 2.380 178.685 176.300 0.009 0.000 1.074 120 R CA 0.866 56.972 56.100 0.010 0.000 0.991 120 R CB -0.149 30.159 30.300 0.014 0.000 0.895 120 R HN 0.257 nan 8.270 nan 0.000 0.450 121 I N 1.313 121.887 120.570 0.007 0.000 2.072 121 I HA -0.288 3.882 4.170 -0.000 0.000 0.235 121 I C 1.854 177.973 176.117 0.004 0.000 1.058 121 I CA 1.390 62.693 61.300 0.005 0.000 1.320 121 I CB -0.480 37.522 38.000 0.002 0.000 1.047 121 I HN 0.066 nan 8.210 nan 0.000 0.397 122 D N 1.046 121.448 120.400 0.003 0.000 2.137 122 D HA -0.284 4.356 4.640 -0.000 0.000 0.189 122 D C 2.163 178.465 176.300 0.003 0.000 0.998 122 D CA 2.172 56.173 54.000 0.002 0.000 0.839 122 D CB -0.684 40.117 40.800 0.002 0.000 0.962 122 D HN 0.582 nan 8.370 nan 0.000 0.446 123 Q N 0.786 120.589 119.800 0.004 0.000 2.268 123 Q HA -0.227 4.112 4.340 -0.000 0.000 0.210 123 Q C 1.156 177.158 176.000 0.004 0.000 0.988 123 Q CA 1.905 57.710 55.803 0.004 0.000 0.883 123 Q CB -0.317 28.423 28.738 0.004 0.000 0.911 123 Q HN 0.250 nan 8.270 nan 0.000 0.430 124 D N 0.301 120.704 120.400 0.005 0.000 2.137 124 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 124 D C 1.984 178.286 176.300 0.003 0.000 0.970 124 D CA 0.799 54.802 54.000 0.005 0.000 0.837 124 D CB 0.025 40.829 40.800 0.008 0.000 0.981 124 D HN 0.155 nan 8.370 nan 0.000 0.475 125 R N 0.850 121.352 120.500 0.002 0.000 2.073 125 R HA 0.007 4.347 4.340 -0.000 0.000 0.234 125 R C 2.208 178.508 176.300 0.001 0.000 1.134 125 R CA 1.169 57.270 56.100 0.001 0.000 0.952 125 R CB -0.999 29.301 30.300 -0.000 0.000 0.850 125 R HN 0.183 nan 8.270 nan 0.000 0.433 126 A N 1.560 124.381 122.820 0.001 0.000 1.940 126 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 126 A C 2.079 179.663 177.584 0.001 0.000 1.176 126 A CA 1.714 53.751 52.037 0.001 0.000 0.631 126 A CB -0.529 18.472 19.000 0.001 0.000 0.814 126 A HN 0.356 nan 8.150 nan 0.000 0.446 127 A N 0.472 123.293 122.820 0.002 0.000 2.215 127 A HA 0.143 4.463 4.320 -0.000 0.000 0.208 127 A C 1.313 178.898 177.584 0.002 0.000 1.296 127 A CA 1.140 53.178 52.037 0.002 0.000 0.918 127 A CB -0.773 18.229 19.000 0.003 0.000 0.806 127 A HN 0.709 nan 8.150 nan 0.000 0.490 128 E N 0.363 120.564 120.200 0.001 0.000 2.338 128 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 128 E C 1.270 177.871 176.600 0.001 0.000 1.007 128 E CA 0.515 56.916 56.400 0.001 0.000 0.849 128 E CB -0.421 29.279 29.700 0.000 0.000 0.774 128 E HN 0.503 nan 8.360 nan 0.000 0.506 129 R N 0.783 121.284 120.500 0.001 0.000 3.484 129 R HA -0.272 4.068 4.340 -0.000 0.000 0.260 129 R C -0.134 176.167 176.300 0.001 0.000 1.053 129 R CA 0.971 57.071 56.100 0.001 0.000 0.703 129 R CB -2.653 27.648 30.300 0.001 0.000 1.089 129 R HN 0.495 nan 8.270 nan 0.000 0.459 130 A N 0.330 123.150 122.820 0.000 0.000 2.253 130 A HA 0.401 4.721 4.320 -0.000 0.000 0.225 130 A C 1.115 178.699 177.584 0.000 0.000 1.521 130 A CA 0.807 52.844 52.037 0.000 0.000 1.494 130 A CB -0.536 18.464 19.000 0.000 0.000 0.804 130 A HN 1.142 nan 8.150 nan 0.000 0.614 131 A N 0.909 123.729 122.820 0.000 0.000 3.474 131 A HA 0.432 4.752 4.320 -0.000 0.000 0.251 131 A C 0.878 178.462 177.584 0.000 0.000 1.062 131 A CA -0.367 51.670 52.037 0.000 0.000 0.945 131 A CB 0.185 19.186 19.000 0.000 0.000 1.296 131 A HN 0.446 nan 8.150 nan 0.000 0.592 132 K N 0.960 121.360 120.400 0.000 0.000 2.412 132 K HA 0.109 4.429 4.320 -0.000 0.000 0.245 132 K C -0.130 176.470 176.600 0.000 0.000 1.054 132 K CA 0.710 56.997 56.287 0.000 0.000 1.116 132 K CB -0.796 31.704 32.500 0.000 0.000 1.437 132 K HN 0.487 nan 8.250 nan 0.000 0.542 133 E N 1.096 121.296 120.200 0.000 0.000 6.936 133 E HA -0.179 4.171 4.350 -0.000 0.000 0.409 133 E C -1.119 175.481 176.600 -0.000 0.000 0.654 133 E CA 0.839 57.239 56.400 -0.000 0.000 0.939 133 E CB -0.439 29.261 29.700 -0.000 0.000 0.900 133 E HN 0.481 nan 8.360 nan 0.000 0.312 134 E N 0.553 120.753 120.200 -0.000 0.000 2.335 134 E HA 0.586 4.936 4.350 -0.000 0.000 0.280 134 E C -0.054 176.546 176.600 -0.000 0.000 0.918 134 E CA 0.019 56.419 56.400 -0.000 0.000 0.765 134 E CB 1.974 31.674 29.700 -0.000 0.000 1.218 134 E HN 0.550 nan 8.360 nan 0.000 0.425 135 A N 1.974 124.794 122.820 -0.000 0.000 3.466 135 A HA -0.150 4.170 4.320 -0.000 0.000 0.210 135 A C 1.376 178.959 177.584 -0.001 0.000 1.470 135 A CA 0.348 52.385 52.037 -0.001 0.000 1.225 135 A CB -0.789 18.211 19.000 -0.001 0.000 0.828 135 A HN 0.449 nan 8.150 nan 0.000 0.401 136 Q N 0.652 120.452 119.800 -0.000 0.000 1.993 136 Q HA 0.059 4.399 4.340 -0.000 0.000 0.202 136 Q C 1.171 177.171 176.000 -0.000 0.000 0.984 136 Q CA 2.371 58.174 55.803 -0.000 0.000 0.837 136 Q CB -0.001 28.737 28.738 -0.000 0.000 0.902 136 Q HN 0.656 nan 8.270 nan 0.000 0.423 137 K N 0.000 120.400 120.400 -0.000 0.000 2.780 137 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 137 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543