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 3nvy_1_A DATA FIRST_RESID 2 DATA SEQUENCE TADELVFFVN GKKVVEKNAD PETTLLAYLR RKLGLRGTKL GCGEGGCGAC DATA SEQUENCE TVMLSKYDRL QDKIIHFSAN ACLAPICTLH HVAVTTVEGI GSTKTRLHPV DATA SEQUENCE QERIAKSHGS QCGFCTPGIV MSMYTLLRNQ PEPTVEEIED AFQGNLCRCT DATA SEQUENCE GYRPILQGFR TFAK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 A N 1.399 124.218 122.820 -0.002 0.000 2.301 3 A HA 0.647 4.968 4.320 0.002 0.000 0.312 3 A C -0.076 177.503 177.584 -0.007 0.000 1.182 3 A CA -0.462 51.572 52.037 -0.005 0.000 0.826 3 A CB 0.455 19.456 19.000 0.003 0.000 1.134 3 A HN 0.480 nan 8.150 nan 0.000 0.501 4 D N 1.202 121.588 120.400 -0.023 0.000 2.360 4 D HA 0.123 4.765 4.640 0.002 0.000 0.242 4 D C -0.082 176.212 176.300 -0.010 0.000 1.184 4 D CA 0.386 54.367 54.000 -0.032 0.000 0.930 4 D CB 0.760 41.511 40.800 -0.083 0.000 1.161 4 D HN 0.581 nan 8.370 nan 0.000 0.447 5 E N 0.559 120.765 120.200 0.011 0.000 2.313 5 E HA 0.203 4.554 4.350 0.002 0.000 0.276 5 E C -0.400 176.253 176.600 0.089 0.000 1.031 5 E CA -0.609 55.823 56.400 0.054 0.000 0.857 5 E CB 1.282 31.026 29.700 0.073 0.000 1.040 5 E HN 0.127 nan 8.360 nan 0.000 0.408 6 L N 3.891 125.195 121.223 0.135 0.000 2.276 6 L HA 0.241 4.583 4.340 0.002 0.000 0.286 6 L C -1.120 175.944 176.870 0.323 0.000 1.061 6 L CA -0.384 54.621 54.840 0.274 0.000 0.807 6 L CB 1.241 43.431 42.059 0.218 0.000 1.177 6 L HN 0.244 nan 8.230 nan 0.000 0.429 7 V N 7.026 127.223 119.914 0.472 0.000 2.483 7 V HA 0.576 4.698 4.120 0.002 0.000 0.297 7 V C -0.369 175.875 176.094 0.251 0.000 1.027 7 V CA -0.435 61.984 62.300 0.199 0.000 0.855 7 V CB 0.902 32.826 31.823 0.167 0.000 0.995 7 V HN 0.725 nan 8.190 nan 0.000 0.424 8 F N 2.479 122.409 119.950 -0.032 0.000 2.692 8 F HA 0.892 5.421 4.527 0.002 0.000 0.320 8 F C -1.668 174.102 175.800 -0.050 0.000 1.123 8 F CA -1.416 56.611 58.000 0.045 0.000 0.961 8 F CB 1.544 40.557 39.000 0.021 0.000 1.383 8 F HN 0.231 nan 8.300 nan 0.000 0.483 9 F N 1.028 121.043 119.950 0.108 0.000 2.508 9 F HA 0.739 5.267 4.527 0.002 0.000 0.325 9 F C -0.653 175.200 175.800 0.088 0.000 1.090 9 F CA -1.134 56.868 58.000 0.003 0.000 0.945 9 F CB 2.323 41.329 39.000 0.010 0.000 1.156 9 F HN 0.351 nan 8.300 nan 0.000 0.463 10 V N 3.250 123.252 119.914 0.146 0.000 2.525 10 V HA 0.293 4.414 4.120 0.002 0.000 0.299 10 V C -0.484 175.673 176.094 0.105 0.000 1.034 10 V CA -1.366 61.021 62.300 0.144 0.000 0.863 10 V CB 1.545 33.444 31.823 0.126 0.000 0.999 10 V HN 0.809 nan 8.190 nan 0.000 0.423 11 N N 3.827 122.583 118.700 0.093 0.000 2.716 11 N HA -0.226 4.515 4.740 0.002 0.000 0.250 11 N C 1.193 176.754 175.510 0.085 0.000 1.033 11 N CA 1.707 54.793 53.050 0.059 0.000 0.727 11 N CB -1.018 37.484 38.487 0.024 0.000 0.950 11 N HN 1.611 nan 8.380 nan 0.000 0.541 12 G N -1.398 107.493 108.800 0.150 0.000 2.176 12 G HA2 -0.362 3.599 3.960 0.002 0.000 0.253 12 G HA3 -0.362 3.599 3.960 0.002 0.000 0.253 12 G C 0.011 175.087 174.900 0.293 0.000 0.979 12 G CA 0.787 45.998 45.100 0.185 0.000 0.641 12 G HN 0.697 nan 8.290 nan 0.000 0.530 13 K N 0.740 121.262 120.400 0.204 0.000 2.182 13 K HA 0.573 4.894 4.320 0.002 0.000 0.262 13 K C 0.295 176.723 176.600 -0.288 0.000 0.957 13 K CA -0.889 55.419 56.287 0.035 0.000 0.842 13 K CB 0.835 33.321 32.500 -0.023 0.000 1.099 13 K HN 0.089 nan 8.250 nan 0.000 0.438 14 K N 3.330 123.355 120.400 -0.625 0.000 2.379 14 K HA 0.139 4.461 4.320 0.002 0.000 0.284 14 K C -1.118 175.077 176.600 -0.676 0.000 1.044 14 K CA -0.415 55.156 56.287 -1.193 0.000 0.974 14 K CB 0.717 32.652 32.500 -0.942 0.000 0.962 14 K HN 0.338 nan 8.250 nan 0.000 0.474 15 V N 5.255 124.716 119.914 -0.754 0.000 2.384 15 V HA 0.236 4.357 4.120 0.002 0.000 0.287 15 V C -0.476 175.318 176.094 -0.500 0.000 1.020 15 V CA -0.912 61.018 62.300 -0.617 0.000 0.850 15 V CB 1.633 32.868 31.823 -0.981 0.000 0.987 15 V HN 0.487 nan 8.190 nan 0.000 0.436 16 V N 4.086 123.840 119.914 -0.266 0.000 2.293 16 V HA 0.402 4.523 4.120 0.002 0.000 0.275 16 V C -0.149 175.918 176.094 -0.046 0.000 1.021 16 V CA -0.543 61.679 62.300 -0.129 0.000 0.815 16 V CB 1.416 33.188 31.823 -0.084 0.000 1.025 16 V HN 0.927 nan 8.190 nan 0.000 0.448 17 E N 4.063 124.268 120.200 0.008 0.000 2.055 17 E HA 0.355 4.707 4.350 0.002 0.000 0.274 17 E C 0.600 177.253 176.600 0.087 0.000 0.949 17 E CA -0.210 56.245 56.400 0.092 0.000 0.775 17 E CB 1.183 30.975 29.700 0.154 0.000 1.097 17 E HN 0.535 nan 8.360 nan 0.000 0.404 18 K N 2.968 123.410 120.400 0.070 0.000 2.361 18 K HA 0.173 4.494 4.320 0.002 0.000 0.196 18 K C -0.031 176.601 176.600 0.053 0.000 1.039 18 K CA 0.273 56.592 56.287 0.053 0.000 1.001 18 K CB 0.387 32.909 32.500 0.036 0.000 0.795 18 K HN 0.325 nan 8.250 nan 0.000 0.495 19 N N 1.164 119.906 118.700 0.071 0.000 2.642 19 N HA 0.143 4.884 4.740 0.002 0.000 0.308 19 N C -1.149 174.412 175.510 0.084 0.000 1.914 19 N CA -0.135 52.954 53.050 0.064 0.000 0.893 19 N CB 1.409 39.928 38.487 0.053 0.000 1.322 19 N HN 0.022 nan 8.380 nan 0.000 0.490 20 A N 0.797 123.668 122.820 0.086 0.000 2.545 20 A HA 0.007 4.328 4.320 0.002 0.000 0.253 20 A C 0.310 177.932 177.584 0.063 0.000 1.074 20 A CA 0.301 52.392 52.037 0.089 0.000 0.760 20 A CB 0.223 19.262 19.000 0.065 0.000 1.005 20 A HN 0.251 nan 8.150 nan 0.000 0.506 21 D N 3.539 123.984 120.400 0.074 0.000 2.280 21 D HA 0.309 4.950 4.640 0.002 0.000 0.243 21 D C -1.759 174.565 176.300 0.040 0.000 1.129 21 D CA -1.849 52.182 54.000 0.052 0.000 0.848 21 D CB 1.473 42.307 40.800 0.057 0.000 1.107 21 D HN 0.172 nan 8.370 nan 0.000 0.471 22 P HA -0.084 nan 4.420 nan 0.000 0.223 22 P C 0.518 177.826 177.300 0.014 0.000 1.144 22 P CA 0.901 64.008 63.100 0.011 0.000 0.783 22 P CB 0.307 32.010 31.700 0.006 0.000 0.771 23 E N -1.473 118.741 120.200 0.024 0.000 2.481 23 E HA 0.006 4.357 4.350 0.002 0.000 0.195 23 E C 0.116 176.737 176.600 0.035 0.000 1.047 23 E CA 0.459 56.874 56.400 0.026 0.000 0.867 23 E CB -0.268 29.448 29.700 0.027 0.000 0.858 23 E HN 0.232 nan 8.360 nan 0.000 0.513 24 T N 2.218 116.800 114.554 0.048 0.000 2.794 24 T HA 0.117 4.468 4.350 0.002 0.000 0.296 24 T C 0.337 175.069 174.700 0.054 0.000 0.949 24 T CA -0.268 61.878 62.100 0.076 0.000 1.101 24 T CB 1.094 70.045 68.868 0.138 0.000 0.905 24 T HN 0.126 nan 8.240 nan 0.000 0.516 25 T N 1.467 116.059 114.554 0.062 0.000 2.913 25 T HA 0.327 4.678 4.350 0.002 0.000 0.287 25 T C 1.362 176.099 174.700 0.062 0.000 1.008 25 T CA -0.998 61.126 62.100 0.040 0.000 1.067 25 T CB 0.844 69.736 68.868 0.041 0.000 0.996 25 T HN 0.275 nan 8.240 nan 0.000 0.513 26 L N 1.910 123.141 121.223 0.014 0.000 2.079 26 L HA 0.045 4.386 4.340 0.002 0.000 0.210 26 L C 2.150 179.083 176.870 0.104 0.000 1.081 26 L CA 1.612 56.468 54.840 0.026 0.000 0.752 26 L CB -1.253 40.778 42.059 -0.048 0.000 0.896 26 L HN 0.802 nan 8.230 nan 0.000 0.433 27 L N -0.022 121.243 121.223 0.070 0.000 2.012 27 L HA -0.123 4.219 4.340 0.002 0.000 0.210 27 L C 2.542 179.462 176.870 0.084 0.000 1.073 27 L CA 2.163 57.044 54.840 0.068 0.000 0.748 27 L CB -1.083 41.004 42.059 0.048 0.000 0.891 27 L HN 0.286 nan 8.230 nan 0.000 0.431 28 A N -1.511 121.363 122.820 0.090 0.000 1.908 28 A HA -0.306 4.015 4.320 0.002 0.000 0.218 28 A C 2.296 179.940 177.584 0.099 0.000 1.181 28 A CA 2.040 54.126 52.037 0.082 0.000 0.627 28 A CB -1.241 17.806 19.000 0.078 0.000 0.818 28 A HN 0.639 nan 8.150 nan 0.000 0.445 29 Y N 0.308 120.638 120.300 0.051 0.000 2.114 29 Y HA -0.165 4.386 4.550 0.002 0.000 0.284 29 Y C 2.139 178.086 175.900 0.078 0.000 1.143 29 Y CA 1.933 60.083 58.100 0.082 0.000 1.135 29 Y CB -0.259 38.281 38.460 0.135 0.000 0.980 29 Y HN 0.232 nan 8.280 nan 0.000 0.499 30 L N -0.332 121.042 121.223 0.251 0.000 1.990 30 L HA -0.310 4.031 4.340 0.002 0.000 0.213 30 L C 2.576 179.471 176.870 0.043 0.000 1.072 30 L CA 1.931 56.860 54.840 0.149 0.000 0.755 30 L CB -0.588 41.541 42.059 0.117 0.000 0.889 30 L HN 0.181 nan 8.230 nan 0.000 0.432 31 R N -0.478 120.040 120.500 0.030 0.000 2.062 31 R HA -0.048 4.294 4.340 0.002 0.000 0.229 31 R C 2.291 178.577 176.300 -0.024 0.000 1.128 31 R CA 1.095 57.198 56.100 0.004 0.000 0.960 31 R CB -0.109 30.200 30.300 0.015 0.000 0.855 31 R HN 0.301 nan 8.270 nan 0.000 0.432 32 R N -0.385 120.089 120.500 -0.043 0.000 2.308 32 R HA 0.128 4.469 4.340 0.002 0.000 0.202 32 R C 1.919 178.143 176.300 -0.126 0.000 0.898 32 R CA 0.167 56.230 56.100 -0.061 0.000 1.046 32 R CB 0.449 30.728 30.300 -0.035 0.000 1.026 32 R HN -0.077 nan 8.270 nan 0.000 0.512 33 K N 0.594 120.856 120.400 -0.230 0.000 2.273 33 K HA 0.183 4.505 4.320 0.002 0.000 0.206 33 K C 1.585 178.030 176.600 -0.259 0.000 1.072 33 K CA 0.625 56.700 56.287 -0.353 0.000 0.953 33 K CB 0.375 32.381 32.500 -0.824 0.000 1.043 33 K HN 0.081 nan 8.250 nan 0.000 0.477 34 L N 0.164 121.260 121.223 -0.213 0.000 2.492 34 L HA 0.130 4.471 4.340 0.002 0.000 0.223 34 L C 1.001 177.841 176.870 -0.050 0.000 1.132 34 L CA 0.693 55.480 54.840 -0.088 0.000 0.850 34 L CB -0.090 41.974 42.059 0.007 0.000 0.966 34 L HN 0.466 nan 8.230 nan 0.000 0.454 35 G N 1.075 109.845 108.800 -0.050 0.000 2.160 35 G HA2 -0.287 3.675 3.960 0.002 0.000 0.251 35 G HA3 -0.287 3.675 3.960 0.002 0.000 0.251 35 G C 0.094 174.985 174.900 -0.016 0.000 1.008 35 G CA -0.138 44.943 45.100 -0.031 0.000 0.724 35 G HN 0.257 nan 8.290 nan 0.000 0.514 36 L N -0.101 121.118 121.223 -0.007 0.000 2.314 36 L HA 0.465 4.806 4.340 0.002 0.000 0.275 36 L C 1.424 178.289 176.870 -0.007 0.000 1.068 36 L CA -0.658 54.180 54.840 -0.003 0.000 0.894 36 L CB 0.970 43.036 42.059 0.013 0.000 1.275 36 L HN 0.133 nan 8.230 nan 0.000 0.432 37 R N 1.210 121.701 120.500 -0.015 0.000 2.427 37 R HA 0.125 4.466 4.340 0.002 0.000 0.262 37 R C 1.904 178.174 176.300 -0.050 0.000 0.943 37 R CA 0.205 56.292 56.100 -0.022 0.000 1.081 37 R CB 0.500 30.796 30.300 -0.008 0.000 1.166 37 R HN 0.752 nan 8.270 nan 0.000 0.534 38 G N 0.434 109.202 108.800 -0.052 0.000 2.422 38 G HA2 -0.172 3.789 3.960 0.002 0.000 0.218 38 G HA3 -0.172 3.789 3.960 0.002 0.000 0.218 38 G C 0.540 175.372 174.900 -0.114 0.000 1.146 38 G CA 0.540 45.593 45.100 -0.077 0.000 0.769 38 G HN 0.194 nan 8.290 nan 0.000 0.547 39 T N 2.355 116.858 114.554 -0.086 0.000 2.814 39 T HA 0.422 4.773 4.350 0.002 0.000 0.297 39 T C -0.081 174.547 174.700 -0.121 0.000 0.956 39 T CA -0.096 61.950 62.100 -0.089 0.000 1.123 39 T CB 1.376 70.222 68.868 -0.037 0.000 0.902 39 T HN -0.015 nan 8.240 nan 0.000 0.528 40 K N 2.201 122.491 120.400 -0.185 0.000 2.208 40 K HA 0.484 4.805 4.320 0.002 0.000 0.247 40 K C -0.601 175.964 176.600 -0.059 0.000 0.953 40 K CA -1.135 54.998 56.287 -0.257 0.000 0.837 40 K CB 2.156 34.185 32.500 -0.785 0.000 1.131 40 K HN 0.396 nan 8.250 nan 0.000 0.431 41 L N 1.115 122.380 121.223 0.071 0.000 2.260 41 L HA 0.390 4.732 4.340 0.002 0.000 0.289 41 L C 0.803 177.834 176.870 0.267 0.000 1.057 41 L CA 0.573 55.497 54.840 0.140 0.000 0.811 41 L CB 0.933 43.068 42.059 0.126 0.000 1.184 41 L HN 0.843 nan 8.230 nan 0.000 0.429 42 G N 2.333 111.255 108.800 0.204 0.000 2.781 42 G HA2 0.079 4.040 3.960 0.002 0.000 0.208 42 G HA3 0.079 4.040 3.960 0.002 0.000 0.208 42 G C 0.777 175.753 174.900 0.127 0.000 1.099 42 G CA 0.706 45.938 45.100 0.219 0.000 0.776 42 G HN 0.875 nan 8.290 nan 0.000 0.532 43 C N -3.918 115.441 119.300 0.098 0.000 4.914 43 C HA 0.533 4.994 4.460 0.002 0.000 0.505 43 C C 2.015 177.040 174.990 0.058 0.000 1.350 43 C CA 0.521 59.581 59.018 0.070 0.000 2.421 43 C CB 0.174 27.953 27.740 0.065 0.000 3.334 43 C HN 1.427 nan 8.230 nan 0.000 0.512 44 G N 2.701 111.537 108.800 0.059 0.000 2.175 44 G HA2 -0.310 3.652 3.960 0.002 0.000 0.265 44 G HA3 -0.310 3.652 3.960 0.002 0.000 0.265 44 G C 0.326 175.251 174.900 0.041 0.000 0.979 44 G CA 1.383 46.512 45.100 0.049 0.000 0.663 44 G HN 1.164 nan 8.290 nan 0.000 0.533 45 E N -1.816 118.409 120.200 0.043 0.000 2.676 45 E HA 0.451 4.802 4.350 0.002 0.000 0.222 45 E C 1.472 178.095 176.600 0.039 0.000 0.968 45 E CA 0.380 56.802 56.400 0.037 0.000 1.090 45 E CB 0.340 30.061 29.700 0.034 0.000 1.066 45 E HN 1.501 nan 8.360 nan 0.000 0.496 46 G N 0.554 109.381 108.800 0.045 0.000 2.175 46 G HA2 -0.308 3.654 3.960 0.002 0.000 0.244 46 G HA3 -0.308 3.654 3.960 0.002 0.000 0.244 46 G C 0.958 175.889 174.900 0.051 0.000 0.982 46 G CA 0.015 45.142 45.100 0.046 0.000 0.641 46 G HN 0.529 nan 8.290 nan 0.000 0.527 47 G N -0.256 108.577 108.800 0.054 0.000 2.551 47 G HA2 0.170 4.131 3.960 0.002 0.000 0.216 47 G HA3 0.170 4.131 3.960 0.002 0.000 0.216 47 G C 1.846 176.791 174.900 0.076 0.000 1.137 47 G CA 2.336 47.471 45.100 0.059 0.000 0.798 47 G HN 1.574 nan 8.290 nan 0.000 0.536 48 C N -2.666 116.685 119.300 0.084 0.000 2.964 48 C HA 0.585 5.046 4.460 0.002 0.000 0.358 48 C C 2.230 177.288 174.990 0.113 0.000 1.289 48 C CA 0.647 59.727 59.018 0.104 0.000 1.856 48 C CB 0.039 27.843 27.740 0.107 0.000 2.488 48 C HN 1.121 nan 8.230 nan 0.000 0.604 49 G N 1.099 109.956 108.800 0.096 0.000 2.168 49 G HA2 -0.162 3.799 3.960 0.002 0.000 0.263 49 G HA3 -0.162 3.799 3.960 0.002 0.000 0.263 49 G C 1.251 176.199 174.900 0.079 0.000 0.977 49 G CA 0.893 46.049 45.100 0.094 0.000 0.659 49 G HN 1.509 nan 8.290 nan 0.000 0.533 50 A N -0.190 122.673 122.820 0.072 0.000 2.024 50 A HA 0.043 4.364 4.320 0.002 0.000 0.220 50 A C 2.517 180.088 177.584 -0.021 0.000 1.164 50 A CA 2.423 54.475 52.037 0.026 0.000 0.643 50 A CB -0.898 18.134 19.000 0.052 0.000 0.806 50 A HN 1.853 nan 8.150 nan 0.000 0.451 51 C N -1.540 117.766 119.300 0.010 0.000 2.559 51 C HA 0.373 4.835 4.460 0.002 0.000 0.300 51 C C 0.787 175.782 174.990 0.008 0.000 1.288 51 C CA -0.493 58.525 59.018 0.001 0.000 1.699 51 C CB -2.268 25.485 27.740 0.021 0.000 1.819 51 C HN 0.325 nan 8.230 nan 0.000 0.600 52 T N 2.753 117.318 114.554 0.018 0.000 2.888 52 T HA 0.434 4.785 4.350 0.002 0.000 0.301 52 T C 0.340 175.042 174.700 0.003 0.000 1.001 52 T CA 0.499 62.614 62.100 0.025 0.000 1.147 52 T CB 0.859 69.759 68.868 0.053 0.000 0.931 52 T HN 0.802 nan 8.240 nan 0.000 0.541 53 V N 1.415 121.325 119.914 -0.007 0.000 3.126 53 V HA 0.735 4.857 4.120 0.002 0.000 0.314 53 V C -0.484 175.582 176.094 -0.047 0.000 1.138 53 V CA -1.512 60.771 62.300 -0.028 0.000 1.034 53 V CB 2.226 34.032 31.823 -0.028 0.000 1.075 53 V HN 0.860 nan 8.190 nan 0.000 0.442 54 M N 2.429 121.994 119.600 -0.057 0.000 2.209 54 M HA 0.623 5.104 4.480 0.002 0.000 0.355 54 M C -1.464 174.731 176.300 -0.174 0.000 1.171 54 M CA -0.545 54.698 55.300 -0.094 0.000 1.069 54 M CB 1.093 33.695 32.600 0.004 0.000 1.622 54 M HN 0.724 nan 8.290 nan 0.000 0.459 55 L N 3.211 124.184 121.223 -0.416 0.000 2.331 55 L HA 0.633 4.975 4.340 0.002 0.000 0.275 55 L C -0.469 176.132 176.870 -0.448 0.000 1.022 55 L CA -0.627 53.917 54.840 -0.492 0.000 0.812 55 L CB 2.038 43.640 42.059 -0.762 0.000 1.257 55 L HN 0.672 nan 8.230 nan 0.000 0.435 56 S N 1.749 117.358 115.700 -0.151 0.000 2.536 56 S HA 0.696 5.167 4.470 0.002 0.000 0.287 56 S C -1.105 173.499 174.600 0.008 0.000 1.101 56 S CA -0.930 57.261 58.200 -0.014 0.000 0.950 56 S CB 2.305 65.607 63.200 0.169 0.000 1.056 56 S HN 0.651 nan 8.310 nan 0.000 0.481 57 K N 0.685 121.100 120.400 0.024 0.000 2.555 57 K HA 0.395 4.716 4.320 0.002 0.000 0.279 57 K C -1.911 174.719 176.600 0.050 0.000 0.986 57 K CA -0.964 55.364 56.287 0.067 0.000 0.880 57 K CB 1.224 33.799 32.500 0.125 0.000 1.474 57 K HN 0.551 nan 8.250 nan 0.000 0.433 58 Y N 1.944 122.232 120.300 -0.020 0.000 2.452 58 Y HA 0.128 4.679 4.550 0.003 0.000 0.348 58 Y C -0.509 175.391 175.900 -0.000 0.000 0.985 58 Y CA -0.158 57.926 58.100 -0.027 0.000 1.214 58 Y CB 0.773 39.215 38.460 -0.030 0.000 1.136 58 Y HN 0.642 nan 8.280 nan 0.000 0.523 59 D N 5.909 126.105 120.400 -0.339 0.000 2.336 59 D HA 0.080 4.721 4.640 0.002 0.000 0.249 59 D C 0.919 177.051 176.300 -0.281 0.000 1.213 59 D CA 0.085 53.955 54.000 -0.217 0.000 0.870 59 D CB 0.754 41.431 40.800 -0.205 0.000 1.076 59 D HN 0.638 nan 8.370 nan 0.000 0.483 60 R N 3.138 123.624 120.500 -0.024 0.000 2.235 60 R HA -0.040 4.302 4.340 0.002 0.000 0.213 60 R C 1.633 177.941 176.300 0.012 0.000 1.059 60 R CA 0.275 56.424 56.100 0.082 0.000 0.997 60 R CB -0.070 30.320 30.300 0.149 0.000 0.884 60 R HN 0.511 nan 8.270 nan 0.000 0.462 61 L N 0.058 121.260 121.223 -0.035 0.000 2.354 61 L HA -0.006 4.335 4.340 0.002 0.000 0.212 61 L C 1.852 178.681 176.870 -0.068 0.000 1.091 61 L CA 0.907 55.724 54.840 -0.038 0.000 0.828 61 L CB 0.149 42.186 42.059 -0.036 0.000 0.973 61 L HN 0.042 nan 8.230 nan 0.000 0.461 62 Q N -0.998 118.731 119.800 -0.118 0.000 2.402 62 Q HA -0.026 4.316 4.340 0.002 0.000 0.206 62 Q C -0.429 175.474 176.000 -0.162 0.000 0.919 62 Q CA 0.201 55.923 55.803 -0.134 0.000 0.923 62 Q CB 0.578 29.222 28.738 -0.157 0.000 1.048 62 Q HN 0.355 nan 8.270 nan 0.000 0.515 63 D N 1.640 121.906 120.400 -0.223 0.000 2.828 63 D HA -0.148 4.493 4.640 0.002 0.000 0.241 63 D C -0.517 175.557 176.300 -0.377 0.000 1.142 63 D CA 1.259 55.116 54.000 -0.238 0.000 0.755 63 D CB -0.644 40.143 40.800 -0.020 0.000 1.014 63 D HN 0.198 nan 8.370 nan 0.000 0.420 64 K N 0.248 120.178 120.400 -0.785 0.000 2.598 64 K HA 0.296 4.618 4.320 0.002 0.000 0.271 64 K C -0.806 175.464 176.600 -0.550 0.000 0.947 64 K CA -0.816 55.190 56.287 -0.470 0.000 0.854 64 K CB 1.359 33.696 32.500 -0.273 0.000 1.401 64 K HN -0.101 nan 8.250 nan 0.000 0.415 65 I N 5.414 125.831 120.570 -0.255 0.000 2.416 65 I HA 0.263 4.434 4.170 0.002 0.000 0.288 65 I C 0.418 176.352 176.117 -0.305 0.000 1.051 65 I CA -0.254 60.921 61.300 -0.209 0.000 1.375 65 I CB 0.084 38.008 38.000 -0.126 0.000 1.407 65 I HN 0.498 nan 8.210 nan 0.000 0.516 66 I N 4.084 124.479 120.570 -0.292 0.000 2.569 66 I HA 0.538 4.709 4.170 0.002 0.000 0.296 66 I C -0.673 175.298 176.117 -0.244 0.000 1.028 66 I CA -0.650 60.517 61.300 -0.222 0.000 1.082 66 I CB 2.299 40.268 38.000 -0.052 0.000 1.264 66 I HN 0.358 nan 8.210 nan 0.000 0.429 67 H N 5.627 124.772 119.070 0.126 0.000 2.529 67 H HA 0.666 5.223 4.556 0.002 0.000 0.348 67 H C -1.184 174.251 175.328 0.179 0.000 1.079 67 H CA -0.480 55.605 56.048 0.061 0.000 1.198 67 H CB 1.956 31.703 29.762 -0.024 0.000 1.521 67 H HN 0.745 nan 8.280 nan 0.000 0.514 68 F N -0.691 119.307 119.950 0.080 0.000 2.686 68 F HA 0.528 5.057 4.527 0.002 0.000 0.311 68 F C -0.436 175.378 175.800 0.023 0.000 1.128 68 F CA -1.245 56.769 58.000 0.024 0.000 0.946 68 F CB 1.029 40.026 39.000 -0.005 0.000 1.336 68 F HN 0.361 nan 8.300 nan 0.000 0.457 69 S N 1.258 117.033 115.700 0.127 0.000 2.646 69 S HA 0.943 5.414 4.470 0.002 0.000 0.276 69 S C -0.530 174.135 174.600 0.108 0.000 1.222 69 S CA 0.020 58.244 58.200 0.039 0.000 1.014 69 S CB 1.441 64.662 63.200 0.034 0.000 0.991 69 S HN 1.761 nan 8.310 nan 0.000 0.533 70 A N 1.478 124.324 122.820 0.043 0.000 2.612 70 A HA 0.627 4.948 4.320 0.002 0.000 0.293 70 A C -1.248 176.361 177.584 0.042 0.000 1.075 70 A CA -1.059 51.023 52.037 0.076 0.000 0.680 70 A CB 0.930 19.979 19.000 0.082 0.000 1.279 70 A HN 0.763 nan 8.150 nan 0.000 0.411 71 N N 1.409 120.139 118.700 0.050 0.000 2.401 71 N HA 0.351 5.092 4.740 0.002 0.000 0.255 71 N C 1.116 176.643 175.510 0.028 0.000 1.110 71 N CA 0.586 53.660 53.050 0.040 0.000 0.949 71 N CB 1.676 40.190 38.487 0.045 0.000 1.110 71 N HN 0.770 nan 8.380 nan 0.000 0.490 72 A N 1.813 124.645 122.820 0.020 0.000 2.015 72 A HA -0.159 4.163 4.320 0.002 0.000 0.219 72 A C 2.267 179.865 177.584 0.023 0.000 1.163 72 A CA 1.110 53.156 52.037 0.015 0.000 0.646 72 A CB -0.610 18.400 19.000 0.017 0.000 0.806 72 A HN 0.877 nan 8.150 nan 0.000 0.448 73 C N -1.917 117.402 119.300 0.030 0.000 2.419 73 C HA 0.173 4.634 4.460 0.002 0.000 0.283 73 C C 2.002 177.010 174.990 0.030 0.000 1.373 73 C CA 0.897 59.936 59.018 0.035 0.000 1.781 73 C CB -1.451 26.314 27.740 0.042 0.000 1.886 73 C HN 0.460 nan 8.230 nan 0.000 0.520 74 L N 0.337 121.576 121.223 0.026 0.000 2.701 74 L HA 0.360 4.701 4.340 0.002 0.000 0.238 74 L C 1.551 178.429 176.870 0.013 0.000 1.106 74 L CA 0.247 55.100 54.840 0.022 0.000 0.898 74 L CB -0.190 41.885 42.059 0.026 0.000 1.188 74 L HN 0.224 nan 8.230 nan 0.000 0.508 75 A N 1.947 124.770 122.820 0.006 0.000 2.395 75 A HA 0.452 4.773 4.320 0.002 0.000 0.286 75 A C -2.375 175.187 177.584 -0.036 0.000 1.193 75 A CA -1.098 50.932 52.037 -0.012 0.000 0.852 75 A CB -0.501 18.486 19.000 -0.021 0.000 1.118 75 A HN -0.100 nan 8.150 nan 0.000 0.524 76 P HA 0.153 nan 4.420 nan 0.000 0.276 76 P C 1.209 178.439 177.300 -0.116 0.000 1.230 76 P CA -0.427 62.643 63.100 -0.050 0.000 0.776 76 P CB 0.561 32.242 31.700 -0.031 0.000 0.888 77 I N -0.160 120.316 120.570 -0.157 0.000 2.335 77 I HA -0.241 3.930 4.170 0.002 0.000 0.251 77 I C 1.279 177.240 176.117 -0.259 0.000 1.129 77 I CA 1.537 62.634 61.300 -0.338 0.000 1.402 77 I CB -1.150 36.603 38.000 -0.411 0.000 1.069 77 I HN 0.148 nan 8.210 nan 0.000 0.424 78 C N 2.150 121.377 119.300 -0.123 0.000 2.422 78 C HA -0.092 4.369 4.460 0.002 0.000 0.286 78 C C 2.908 177.867 174.990 -0.051 0.000 1.412 78 C CA 1.618 60.597 59.018 -0.065 0.000 1.786 78 C CB -1.793 25.926 27.740 -0.036 0.000 1.835 78 C HN 0.724 nan 8.230 nan 0.000 0.533 79 T N -1.935 112.579 114.554 -0.066 0.000 3.113 79 T HA 0.123 4.475 4.350 0.002 0.000 0.256 79 T C 1.051 175.734 174.700 -0.027 0.000 1.131 79 T CA 0.748 62.828 62.100 -0.033 0.000 1.074 79 T CB -0.281 68.574 68.868 -0.022 0.000 0.944 79 T HN 0.515 nan 8.240 nan 0.000 0.516 80 L N 0.191 121.355 121.223 -0.098 0.000 2.667 80 L HA 0.356 4.697 4.340 0.002 0.000 0.232 80 L C 0.671 177.558 176.870 0.030 0.000 1.138 80 L CA -0.643 54.120 54.840 -0.129 0.000 0.921 80 L CB -0.594 41.191 42.059 -0.457 0.000 1.180 80 L HN 0.273 nan 8.230 nan 0.000 0.487 81 H N 0.815 119.892 119.070 0.012 0.000 3.167 81 H HA -0.097 4.460 4.556 0.002 0.000 0.306 81 H C 0.355 175.796 175.328 0.187 0.000 0.965 81 H CA 0.687 56.793 56.048 0.096 0.000 1.408 81 H CB 0.043 29.786 29.762 -0.032 0.000 1.406 81 H HN 0.155 nan 8.280 nan 0.000 0.576 82 H N 0.521 119.446 119.070 -0.242 0.000 2.899 82 H HA -0.163 4.394 4.556 0.002 0.000 0.282 82 H C -0.709 174.654 175.328 0.058 0.000 1.198 82 H CA 0.757 56.754 56.048 -0.086 0.000 1.140 82 H CB -2.117 27.584 29.762 -0.102 0.000 1.317 82 H HN 0.244 nan 8.280 nan 0.000 0.375 83 V N -0.675 119.373 119.914 0.223 0.000 2.667 83 V HA 0.795 4.917 4.120 0.002 0.000 0.308 83 V C 0.690 176.918 176.094 0.224 0.000 1.048 83 V CA -0.443 61.956 62.300 0.165 0.000 0.928 83 V CB 2.161 34.039 31.823 0.092 0.000 1.004 83 V HN 0.509 nan 8.190 nan 0.000 0.444 84 A N 3.889 126.794 122.820 0.142 0.000 2.276 84 A HA 0.769 5.090 4.320 0.002 0.000 0.316 84 A C -0.630 177.018 177.584 0.108 0.000 1.229 84 A CA -0.445 51.692 52.037 0.168 0.000 0.851 84 A CB 0.948 19.993 19.000 0.074 0.000 1.165 84 A HN 0.660 nan 8.150 nan 0.000 0.513 85 V N 2.599 122.606 119.914 0.155 0.000 2.427 85 V HA 0.513 4.635 4.120 0.002 0.000 0.286 85 V C 0.195 176.328 176.094 0.065 0.000 1.034 85 V CA -0.251 62.101 62.300 0.086 0.000 0.893 85 V CB 1.606 33.510 31.823 0.136 0.000 0.982 85 V HN 0.905 nan 8.190 nan 0.000 0.452 86 T N 3.454 118.015 114.554 0.011 0.000 2.792 86 T HA 0.568 4.919 4.350 0.002 0.000 0.280 86 T C 0.203 174.869 174.700 -0.056 0.000 0.990 86 T CA -0.464 61.621 62.100 -0.025 0.000 0.960 86 T CB 1.469 70.311 68.868 -0.043 0.000 0.939 86 T HN 0.929 nan 8.240 nan 0.000 0.439 87 T N -0.757 113.760 114.554 -0.061 0.000 2.922 87 T HA 0.438 4.789 4.350 0.002 0.000 0.281 87 T C 1.532 176.159 174.700 -0.123 0.000 1.005 87 T CA -0.680 61.379 62.100 -0.069 0.000 0.982 87 T CB 1.128 69.978 68.868 -0.030 0.000 1.158 87 T HN 0.188 nan 8.240 nan 0.000 0.566 88 V N 1.430 121.280 119.914 -0.108 0.000 2.453 88 V HA -0.152 3.969 4.120 0.002 0.000 0.252 88 V C 2.556 178.581 176.094 -0.114 0.000 1.068 88 V CA 2.552 64.777 62.300 -0.125 0.000 1.070 88 V CB -1.015 30.760 31.823 -0.081 0.000 0.664 88 V HN 0.961 nan 8.190 nan 0.000 0.461 89 E N -0.022 120.130 120.200 -0.079 0.000 2.427 89 E HA -0.023 4.328 4.350 0.002 0.000 0.196 89 E C 2.052 178.612 176.600 -0.066 0.000 1.028 89 E CA 1.068 57.433 56.400 -0.058 0.000 0.864 89 E CB -0.659 29.020 29.700 -0.034 0.000 0.813 89 E HN 0.610 nan 8.360 nan 0.000 0.514 90 G N 2.173 110.915 108.800 -0.097 0.000 2.534 90 G HA2 -0.034 3.927 3.960 0.002 0.000 0.217 90 G HA3 -0.034 3.927 3.960 0.002 0.000 0.217 90 G C 1.642 176.461 174.900 -0.135 0.000 1.128 90 G CA 0.709 45.751 45.100 -0.097 0.000 0.784 90 G HN 0.467 nan 8.290 nan 0.000 0.542 91 I N -3.805 116.646 120.570 -0.198 0.000 4.187 91 I HA 0.604 4.775 4.170 0.002 0.000 0.326 91 I C 0.684 176.786 176.117 -0.024 0.000 1.302 91 I CA 0.186 61.352 61.300 -0.224 0.000 1.196 91 I CB 0.956 38.559 38.000 -0.660 0.000 1.095 91 I HN 0.078 nan 8.210 nan 0.000 0.411 92 G N 0.273 109.061 108.800 -0.019 0.000 2.340 92 G HA2 0.425 4.386 3.960 0.002 0.000 0.298 92 G HA3 0.425 4.386 3.960 0.002 0.000 0.298 92 G C -1.758 173.151 174.900 0.014 0.000 1.498 92 G CA 0.057 45.176 45.100 0.033 0.000 0.847 92 G HN 0.195 nan 8.290 nan 0.000 0.594 93 S N -1.680 114.032 115.700 0.020 0.000 2.537 93 S HA 0.630 5.101 4.470 0.002 0.000 0.270 93 S C 1.346 175.956 174.600 0.017 0.000 1.142 93 S CA 0.924 59.132 58.200 0.012 0.000 0.870 93 S CB 1.361 64.564 63.200 0.005 0.000 1.112 93 S HN 1.923 nan 8.310 nan 0.000 0.466 94 T N 1.205 115.768 114.554 0.014 0.000 2.977 94 T HA 0.034 4.385 4.350 0.002 0.000 0.271 94 T C 1.168 175.874 174.700 0.011 0.000 1.105 94 T CA 0.948 63.056 62.100 0.014 0.000 1.116 94 T CB -0.341 68.534 68.868 0.012 0.000 0.878 94 T HN 0.617 nan 8.240 nan 0.000 0.509 95 K N 0.903 121.309 120.400 0.009 0.000 2.418 95 K HA 0.076 4.397 4.320 0.002 0.000 0.195 95 K C 2.002 178.607 176.600 0.007 0.000 1.035 95 K CA 1.219 57.510 56.287 0.007 0.000 1.003 95 K CB 0.198 32.700 32.500 0.004 0.000 0.793 95 K HN 0.690 nan 8.250 nan 0.000 0.494 96 T N -2.337 112.223 114.554 0.010 0.000 3.364 96 T HA 0.267 4.618 4.350 0.002 0.000 0.179 96 T C 0.029 174.737 174.700 0.013 0.000 0.939 96 T CA -0.556 61.551 62.100 0.011 0.000 1.094 96 T CB 0.300 69.174 68.868 0.011 0.000 1.532 96 T HN -0.131 nan 8.240 nan 0.000 0.346 97 R N 0.059 120.570 120.500 0.018 0.000 2.548 97 R HA 0.608 4.949 4.340 0.002 0.000 0.280 97 R C -1.567 174.754 176.300 0.036 0.000 1.061 97 R CA -0.563 55.550 56.100 0.022 0.000 0.915 97 R CB 1.721 32.031 30.300 0.017 0.000 1.210 97 R HN 0.381 nan 8.270 nan 0.000 0.442 98 L N 3.666 124.915 121.223 0.044 0.000 2.416 98 L HA 0.199 4.541 4.340 0.002 0.000 0.272 98 L C 0.828 177.760 176.870 0.105 0.000 1.161 98 L CA -0.285 54.599 54.840 0.074 0.000 0.845 98 L CB 0.464 42.567 42.059 0.073 0.000 1.119 98 L HN 0.525 nan 8.230 nan 0.000 0.464 99 H N 5.057 124.159 119.070 0.054 0.000 2.948 99 H HA -0.011 4.546 4.556 0.002 0.000 0.351 99 H C -1.728 173.689 175.328 0.148 0.000 1.079 99 H CA -0.939 55.165 56.048 0.093 0.000 1.407 99 H CB 1.472 31.283 29.762 0.082 0.000 1.373 99 H HN 0.372 nan 8.280 nan 0.000 0.605 100 P HA -0.200 nan 4.420 nan 0.000 0.217 100 P C 1.713 179.365 177.300 0.587 0.000 1.148 100 P CA 0.979 64.249 63.100 0.283 0.000 0.834 100 P CB 0.253 32.125 31.700 0.286 0.000 0.783 101 V N -0.458 119.923 119.914 0.778 0.000 2.287 101 V HA -0.312 3.810 4.120 0.002 0.000 0.248 101 V C 2.463 178.870 176.094 0.521 0.000 1.053 101 V CA 1.961 64.627 62.300 0.610 0.000 1.027 101 V CB -1.262 30.698 31.823 0.228 0.000 0.646 101 V HN 0.207 nan 8.190 nan 0.000 0.447 102 Q N -0.381 119.631 119.800 0.352 0.000 2.046 102 Q HA -0.247 4.095 4.340 0.002 0.000 0.200 102 Q C 2.396 178.502 176.000 0.177 0.000 0.975 102 Q CA 1.858 57.795 55.803 0.222 0.000 0.836 102 Q CB -0.267 28.562 28.738 0.153 0.000 0.896 102 Q HN 0.729 nan 8.270 nan 0.000 0.428 103 E N 1.099 121.405 120.200 0.177 0.000 2.058 103 E HA -0.236 4.115 4.350 0.002 0.000 0.194 103 E C 1.998 178.646 176.600 0.081 0.000 0.997 103 E CA 1.086 57.547 56.400 0.103 0.000 0.801 103 E CB 0.119 29.869 29.700 0.084 0.000 0.746 103 E HN 0.250 nan 8.360 nan 0.000 0.450 104 R N 0.115 120.709 120.500 0.157 0.000 2.090 104 R HA -0.029 4.312 4.340 0.002 0.000 0.228 104 R C 2.607 178.898 176.300 -0.015 0.000 1.110 104 R CA 1.096 57.246 56.100 0.084 0.000 0.973 104 R CB -0.341 30.046 30.300 0.146 0.000 0.869 104 R HN 0.313 nan 8.270 nan 0.000 0.440 105 I N 0.828 121.405 120.570 0.011 0.000 2.252 105 I HA -0.232 3.939 4.170 0.002 0.000 0.245 105 I C 2.273 178.314 176.117 -0.126 0.000 1.102 105 I CA 1.188 62.374 61.300 -0.191 0.000 1.385 105 I CB -0.098 37.789 38.000 -0.189 0.000 1.064 105 I HN 0.144 nan 8.210 nan 0.000 0.414 106 A N 0.696 123.484 122.820 -0.054 0.000 1.858 106 A HA -0.236 4.085 4.320 0.002 0.000 0.216 106 A C 2.296 179.793 177.584 -0.145 0.000 1.190 106 A CA 1.801 53.799 52.037 -0.066 0.000 0.617 106 A CB -0.540 18.447 19.000 -0.022 0.000 0.827 106 A HN 0.405 nan 8.150 nan 0.000 0.443 107 K N 0.075 120.383 120.400 -0.154 0.000 2.365 107 K HA 0.047 4.368 4.320 0.002 0.000 0.199 107 K C 1.401 177.737 176.600 -0.440 0.000 1.045 107 K CA 1.003 57.139 56.287 -0.252 0.000 0.962 107 K CB 0.015 32.426 32.500 -0.147 0.000 0.759 107 K HN 0.370 nan 8.250 nan 0.000 0.469 108 S N 0.055 115.558 115.700 -0.328 0.000 2.605 108 S HA 0.024 4.496 4.470 0.002 0.000 0.217 108 S C -0.385 174.091 174.600 -0.207 0.000 0.958 108 S CA -0.128 57.906 58.200 -0.277 0.000 0.919 108 S CB -0.090 63.009 63.200 -0.169 0.000 0.780 108 S HN 0.306 nan 8.310 nan 0.000 0.507 109 H N -1.121 117.907 119.070 -0.071 0.000 2.969 109 H HA -0.138 4.419 4.556 0.002 0.000 0.269 109 H C 1.112 176.385 175.328 -0.092 0.000 1.230 109 H CA 0.686 56.694 56.048 -0.067 0.000 1.123 109 H CB -1.733 27.997 29.762 -0.054 0.000 1.289 109 H HN 0.499 nan 8.280 nan 0.000 0.364 110 G N -0.234 108.523 108.800 -0.071 0.000 3.181 110 G HA2 0.215 4.176 3.960 0.002 0.000 0.219 110 G HA3 0.215 4.176 3.960 0.002 0.000 0.219 110 G C 0.390 175.227 174.900 -0.105 0.000 1.182 110 G CA 0.761 45.784 45.100 -0.128 0.000 0.791 110 G HN 0.324 nan 8.290 nan 0.000 0.537 111 S N -0.843 114.824 115.700 -0.054 0.000 2.647 111 S HA 0.479 4.951 4.470 0.002 0.000 0.300 111 S C 0.346 174.941 174.600 -0.009 0.000 1.129 111 S CA -0.645 57.536 58.200 -0.032 0.000 1.029 111 S CB 1.671 64.859 63.200 -0.020 0.000 1.007 111 S HN 0.337 nan 8.310 nan 0.000 0.484 112 Q N 1.644 121.436 119.800 -0.014 0.000 2.453 112 Q HA 0.082 4.424 4.340 0.002 0.000 0.192 112 Q C 2.329 178.334 176.000 0.008 0.000 0.965 112 Q CA 0.869 56.668 55.803 -0.007 0.000 0.836 112 Q CB -0.575 28.148 28.738 -0.026 0.000 1.069 112 Q HN 0.962 nan 8.270 nan 0.000 0.594 113 C N -0.055 119.251 119.300 0.010 0.000 2.422 113 C HA 0.190 4.651 4.460 0.002 0.000 0.279 113 C C 1.797 176.833 174.990 0.077 0.000 1.305 113 C CA 0.628 59.667 59.018 0.035 0.000 1.757 113 C CB -1.296 26.460 27.740 0.025 0.000 1.962 113 C HN 0.907 nan 8.230 nan 0.000 0.499 114 G N -0.825 108.018 108.800 0.072 0.000 2.179 114 G HA2 -0.353 3.608 3.960 0.002 0.000 0.260 114 G HA3 -0.353 3.608 3.960 0.002 0.000 0.260 114 G C 0.466 175.437 174.900 0.119 0.000 0.977 114 G CA 0.514 45.658 45.100 0.074 0.000 0.641 114 G HN 0.580 nan 8.290 nan 0.000 0.533 115 F N 1.423 121.368 119.950 -0.007 0.000 2.234 115 F HA -0.005 4.523 4.527 0.002 0.000 0.299 115 F C 2.847 178.654 175.800 0.011 0.000 1.087 115 F CA 2.239 60.241 58.000 0.002 0.000 1.340 115 F CB -0.230 38.770 39.000 0.001 0.000 1.031 115 F HN 0.598 nan 8.300 nan 0.000 0.500 116 C N -1.779 117.600 119.300 0.132 0.000 2.539 116 C HA 0.091 4.552 4.460 0.002 0.000 0.268 116 C C 2.403 177.408 174.990 0.025 0.000 1.395 116 C CA 0.664 59.722 59.018 0.066 0.000 1.757 116 C CB -1.644 26.143 27.740 0.078 0.000 1.851 116 C HN 0.363 nan 8.230 nan 0.000 0.545 117 T N 2.751 117.311 114.554 0.009 0.000 2.777 117 T HA -0.042 4.310 4.350 0.002 0.000 0.266 117 T C -0.329 174.388 174.700 0.028 0.000 1.040 117 T CA 2.180 64.291 62.100 0.018 0.000 1.141 117 T CB -1.283 67.591 68.868 0.011 0.000 0.868 117 T HN 0.425 nan 8.240 nan 0.000 0.444 118 P HA -0.055 nan 4.420 nan 0.000 0.215 118 P C 1.801 179.106 177.300 0.009 0.000 1.153 118 P CA 1.213 64.299 63.100 -0.024 0.000 0.853 118 P CB -0.492 31.157 31.700 -0.084 0.000 0.788 119 G N -0.457 108.350 108.800 0.012 0.000 2.418 119 G HA2 -0.232 3.729 3.960 0.002 0.000 0.217 119 G HA3 -0.232 3.729 3.960 0.002 0.000 0.217 119 G C 1.533 176.515 174.900 0.138 0.000 1.158 119 G CA 0.562 45.696 45.100 0.056 0.000 0.771 119 G HN 0.230 nan 8.290 nan 0.000 0.545 120 I N 0.259 120.928 120.570 0.166 0.000 2.315 120 I HA -0.133 4.038 4.170 0.002 0.000 0.248 120 I C 2.752 179.088 176.117 0.366 0.000 1.117 120 I CA 0.336 61.809 61.300 0.287 0.000 1.404 120 I CB -0.115 37.977 38.000 0.154 0.000 1.071 120 I HN 0.021 nan 8.210 nan 0.000 0.419 121 V N 0.401 120.461 119.914 0.243 0.000 2.343 121 V HA -0.293 3.829 4.120 0.002 0.000 0.247 121 V C 2.460 178.626 176.094 0.119 0.000 1.051 121 V CA 1.550 63.975 62.300 0.210 0.000 1.036 121 V CB -0.421 31.472 31.823 0.117 0.000 0.654 121 V HN 0.375 nan 8.190 nan 0.000 0.451 122 M N -0.797 118.854 119.600 0.085 0.000 2.254 122 M HA -0.049 4.432 4.480 0.002 0.000 0.265 122 M C 2.371 178.714 176.300 0.072 0.000 1.066 122 M CA 1.284 56.614 55.300 0.050 0.000 1.123 122 M CB -1.357 31.247 32.600 0.007 0.000 1.388 122 M HN 0.310 nan 8.290 nan 0.000 0.425 123 S N 0.594 116.360 115.700 0.111 0.000 2.368 123 S HA -0.129 4.342 4.470 0.002 0.000 0.224 123 S C 1.861 176.404 174.600 -0.095 0.000 1.029 123 S CA 1.327 59.548 58.200 0.034 0.000 0.988 123 S CB -0.209 63.079 63.200 0.147 0.000 0.838 123 S HN 0.397 nan 8.310 nan 0.000 0.462 124 M N 0.409 120.027 119.600 0.029 0.000 2.132 124 M HA -0.034 4.447 4.480 0.002 0.000 0.263 124 M C 1.748 177.870 176.300 -0.297 0.000 1.065 124 M CA 1.440 56.604 55.300 -0.227 0.000 1.122 124 M CB -0.736 31.569 32.600 -0.492 0.000 1.365 124 M HN 0.370 nan 8.290 nan 0.000 0.411 125 Y N 0.376 120.489 120.300 -0.311 0.000 2.128 125 Y HA -0.251 4.301 4.550 0.002 0.000 0.284 125 Y C 2.063 177.795 175.900 -0.281 0.000 1.154 125 Y CA 2.540 60.428 58.100 -0.354 0.000 1.149 125 Y CB -0.852 37.400 38.460 -0.348 0.000 0.976 125 Y HN 0.305 nan 8.280 nan 0.000 0.505 126 T N 1.076 115.533 114.554 -0.161 0.000 2.788 126 T HA -0.199 4.153 4.350 0.002 0.000 0.268 126 T C 1.796 176.356 174.700 -0.233 0.000 1.044 126 T CA 1.370 63.358 62.100 -0.186 0.000 1.139 126 T CB -0.672 68.158 68.868 -0.062 0.000 0.867 126 T HN 0.306 nan 8.240 nan 0.000 0.454 127 L N 1.159 122.232 121.223 -0.251 0.000 1.989 127 L HA 0.001 4.343 4.340 0.002 0.000 0.211 127 L C 2.176 178.886 176.870 -0.266 0.000 1.071 127 L CA 1.679 56.372 54.840 -0.244 0.000 0.749 127 L CB -0.820 41.068 42.059 -0.284 0.000 0.890 127 L HN 0.241 nan 8.230 nan 0.000 0.431 128 L N -0.944 120.060 121.223 -0.364 0.000 2.131 128 L HA -0.198 4.144 4.340 0.002 0.000 0.210 128 L C 2.665 179.323 176.870 -0.354 0.000 1.092 128 L CA 1.057 55.676 54.840 -0.368 0.000 0.759 128 L CB -0.430 41.342 42.059 -0.477 0.000 0.903 128 L HN 0.258 nan 8.230 nan 0.000 0.435 129 R N 0.076 120.295 120.500 -0.469 0.000 2.189 129 R HA -0.067 4.275 4.340 0.002 0.000 0.223 129 R C 1.938 178.126 176.300 -0.187 0.000 1.092 129 R CA 0.972 56.817 56.100 -0.425 0.000 0.989 129 R CB -0.144 29.769 30.300 -0.645 0.000 0.876 129 R HN 0.369 nan 8.270 nan 0.000 0.457 130 N N -0.947 117.668 118.700 -0.141 0.000 2.387 130 N HA -0.044 4.697 4.740 0.002 0.000 0.176 130 N C -0.315 175.157 175.510 -0.063 0.000 1.022 130 N CA 0.507 53.526 53.050 -0.051 0.000 0.883 130 N CB 0.432 38.896 38.487 -0.038 0.000 1.019 130 N HN 0.023 nan 8.380 nan 0.000 0.435 131 Q N 0.293 120.034 119.800 -0.098 0.000 2.786 131 Q HA 0.347 4.689 4.340 0.002 0.000 0.240 131 Q C -2.429 173.514 176.000 -0.095 0.000 0.928 131 Q CA -1.729 54.027 55.803 -0.079 0.000 0.721 131 Q CB 1.884 30.581 28.738 -0.068 0.000 1.318 131 Q HN -0.082 nan 8.270 nan 0.000 0.474 132 P HA -0.107 nan 4.420 nan 0.000 0.223 132 P C -0.823 176.460 177.300 -0.029 0.000 1.144 132 P CA 1.168 64.227 63.100 -0.068 0.000 0.783 132 P CB 0.369 32.043 31.700 -0.043 0.000 0.771 133 E N -0.437 119.752 120.200 -0.018 0.000 3.108 133 E HA 0.217 4.569 4.350 0.002 0.000 0.228 133 E C -2.539 174.064 176.600 0.005 0.000 1.176 133 E CA -1.803 54.604 56.400 0.011 0.000 0.881 133 E CB 0.988 30.697 29.700 0.015 0.000 1.354 133 E HN 0.266 nan 8.360 nan 0.000 0.400 134 P HA 0.071 nan 4.420 nan 0.000 0.278 134 P C 0.152 177.467 177.300 0.024 0.000 1.266 134 P CA -0.291 62.806 63.100 -0.005 0.000 0.807 134 P CB 0.974 32.656 31.700 -0.032 0.000 1.094 135 T N -2.989 111.576 114.554 0.018 0.000 2.874 135 T HA 0.182 4.534 4.350 0.002 0.000 0.281 135 T C 1.468 176.197 174.700 0.050 0.000 0.994 135 T CA -0.628 61.492 62.100 0.033 0.000 1.015 135 T CB 0.041 68.921 68.868 0.022 0.000 1.028 135 T HN 0.060 nan 8.240 nan 0.000 0.523 136 V N 1.565 121.517 119.914 0.063 0.000 2.380 136 V HA -0.172 3.950 4.120 0.002 0.000 0.251 136 V C 2.711 178.849 176.094 0.074 0.000 1.063 136 V CA 2.241 64.592 62.300 0.084 0.000 1.055 136 V CB -1.110 30.758 31.823 0.075 0.000 0.657 136 V HN 0.874 nan 8.190 nan 0.000 0.455 137 E N 0.111 120.339 120.200 0.047 0.000 2.047 137 E HA -0.175 4.177 4.350 0.002 0.000 0.191 137 E C 2.214 178.826 176.600 0.021 0.000 0.987 137 E CA 1.319 57.739 56.400 0.035 0.000 0.799 137 E CB -0.336 29.377 29.700 0.020 0.000 0.752 137 E HN 0.686 nan 8.360 nan 0.000 0.449 138 E N 0.285 120.488 120.200 0.004 0.000 2.085 138 E HA -0.194 4.158 4.350 0.002 0.000 0.194 138 E C 2.142 178.714 176.600 -0.048 0.000 0.994 138 E CA 1.012 57.394 56.400 -0.030 0.000 0.801 138 E CB -0.258 29.417 29.700 -0.040 0.000 0.743 138 E HN 0.273 nan 8.360 nan 0.000 0.453 139 I N 1.205 121.781 120.570 0.010 0.000 2.127 139 I HA -0.275 3.896 4.170 0.002 0.000 0.241 139 I C 2.715 178.916 176.117 0.139 0.000 1.075 139 I CA 1.230 62.570 61.300 0.066 0.000 1.334 139 I CB -0.272 37.842 38.000 0.190 0.000 1.040 139 I HN 0.114 nan 8.210 nan 0.000 0.405 140 E N 0.735 121.034 120.200 0.166 0.000 2.110 140 E HA -0.272 4.080 4.350 0.002 0.000 0.193 140 E C 1.602 178.275 176.600 0.121 0.000 0.988 140 E CA 1.487 58.013 56.400 0.210 0.000 0.804 140 E CB -0.019 29.764 29.700 0.139 0.000 0.745 140 E HN 0.387 nan 8.360 nan 0.000 0.458 141 D N -0.140 120.268 120.400 0.014 0.000 2.218 141 D HA -0.099 4.542 4.640 0.002 0.000 0.204 141 D C 1.629 177.852 176.300 -0.130 0.000 0.976 141 D CA 1.016 54.993 54.000 -0.039 0.000 0.853 141 D CB -0.153 40.619 40.800 -0.047 0.000 0.939 141 D HN 0.232 nan 8.370 nan 0.000 0.481 142 A N -0.668 121.964 122.820 -0.313 0.000 2.070 142 A HA -0.118 4.203 4.320 0.002 0.000 0.220 142 A C 1.320 178.531 177.584 -0.622 0.000 1.159 142 A CA 0.828 52.510 52.037 -0.591 0.000 0.656 142 A CB -0.589 17.832 19.000 -0.965 0.000 0.800 142 A HN 0.280 nan 8.150 nan 0.000 0.453 143 F N -1.025 118.950 119.950 0.042 0.000 2.668 143 F HA 0.177 4.705 4.527 0.002 0.000 0.301 143 F C 1.865 177.682 175.800 0.029 0.000 1.106 143 F CA -0.294 57.741 58.000 0.059 0.000 1.289 143 F CB 0.151 39.210 39.000 0.099 0.000 1.006 143 F HN 0.155 nan 8.300 nan 0.000 0.535 144 Q N 0.538 120.403 119.800 0.108 0.000 2.234 144 Q HA -0.125 4.216 4.340 0.002 0.000 0.206 144 Q C 2.254 178.303 176.000 0.080 0.000 0.980 144 Q CA 1.374 57.217 55.803 0.067 0.000 0.869 144 Q CB -0.253 28.501 28.738 0.026 0.000 0.912 144 Q HN 0.569 nan 8.270 nan 0.000 0.436 145 G N -0.020 108.838 108.800 0.098 0.000 3.141 145 G HA2 0.013 3.974 3.960 0.002 0.000 0.218 145 G HA3 0.013 3.974 3.960 0.002 0.000 0.218 145 G C 0.170 175.154 174.900 0.139 0.000 1.170 145 G CA -0.257 44.903 45.100 0.099 0.000 0.769 145 G HN 0.118 nan 8.290 nan 0.000 0.546 146 N N 0.542 119.360 118.700 0.198 0.000 2.354 146 N HA 0.426 5.167 4.740 0.002 0.000 0.287 146 N C -1.177 174.482 175.510 0.248 0.000 1.016 146 N CA -0.327 52.858 53.050 0.226 0.000 0.871 146 N CB 2.473 41.144 38.487 0.307 0.000 1.299 146 N HN -0.036 nan 8.380 nan 0.000 0.482 147 L N 1.263 122.619 121.223 0.221 0.000 2.317 147 L HA 0.538 4.879 4.340 0.002 0.000 0.281 147 L C -0.108 176.878 176.870 0.195 0.000 1.024 147 L CA -0.798 54.203 54.840 0.268 0.000 0.810 147 L CB 1.834 44.005 42.059 0.186 0.000 1.240 147 L HN 0.493 nan 8.230 nan 0.000 0.427 148 C N 2.985 122.346 119.300 0.103 0.000 2.431 148 C HA 0.472 4.933 4.460 0.002 0.000 0.321 148 C C 1.050 175.892 174.990 -0.248 0.000 1.202 148 C CA -0.619 58.293 59.018 -0.176 0.000 1.398 148 C CB 1.480 28.970 27.740 -0.418 0.000 2.047 148 C HN 0.975 nan 8.230 nan 0.000 0.465 149 R N 2.604 123.036 120.500 -0.114 0.000 2.246 149 R HA 0.216 4.558 4.340 0.002 0.000 0.199 149 R C 1.448 177.681 176.300 -0.112 0.000 0.984 149 R CA 1.574 57.624 56.100 -0.083 0.000 1.015 149 R CB -0.651 29.631 30.300 -0.030 0.000 0.930 149 R HN 0.881 nan 8.270 nan 0.000 0.475 150 C N -1.673 117.544 119.300 -0.137 0.000 2.525 150 C HA 0.169 4.631 4.460 0.002 0.000 0.291 150 C C 2.187 177.097 174.990 -0.133 0.000 1.351 150 C CA 0.836 59.789 59.018 -0.107 0.000 1.771 150 C CB -0.047 27.647 27.740 -0.076 0.000 2.177 150 C HN 0.641 nan 8.230 nan 0.000 0.510 151 T N -2.536 111.891 114.554 -0.211 0.000 3.037 151 T HA 0.320 4.671 4.350 0.002 0.000 0.251 151 T C 1.626 176.225 174.700 -0.168 0.000 1.079 151 T CA 1.195 63.189 62.100 -0.177 0.000 1.067 151 T CB -0.116 68.641 68.868 -0.187 0.000 0.948 151 T HN 0.850 nan 8.240 nan 0.000 0.496 152 G N 0.943 109.596 108.800 -0.246 0.000 2.166 152 G HA2 -0.378 3.583 3.960 0.002 0.000 0.260 152 G HA3 -0.378 3.583 3.960 0.002 0.000 0.260 152 G C 0.590 175.522 174.900 0.053 0.000 0.986 152 G CA 0.660 45.705 45.100 -0.091 0.000 0.683 152 G HN 0.671 nan 8.290 nan 0.000 0.527 153 Y N -3.017 117.262 120.300 -0.034 0.000 3.035 153 Y HA -0.390 4.161 4.550 0.002 0.000 0.474 153 Y C 2.327 178.194 175.900 -0.056 0.000 1.222 153 Y CA 2.380 60.448 58.100 -0.053 0.000 2.575 153 Y CB -1.555 36.888 38.460 -0.029 0.000 0.874 153 Y HN 0.443 nan 8.280 nan 0.000 0.516 154 R N 1.203 121.772 120.500 0.114 0.000 2.133 154 R HA -0.205 4.136 4.340 0.002 0.000 0.245 154 R C -0.967 175.343 176.300 0.016 0.000 1.137 154 R CA 2.872 59.007 56.100 0.059 0.000 0.947 154 R CB -1.502 28.824 30.300 0.043 0.000 0.865 154 R HN 0.421 nan 8.270 nan 0.000 0.437 155 P HA -0.084 nan 4.420 nan 0.000 0.219 155 P C 1.717 178.946 177.300 -0.118 0.000 1.150 155 P CA 1.202 64.279 63.100 -0.037 0.000 0.814 155 P CB -0.209 31.482 31.700 -0.016 0.000 0.787 156 I N -0.475 119.995 120.570 -0.167 0.000 2.163 156 I HA -0.241 3.930 4.170 0.002 0.000 0.243 156 I C 2.650 178.598 176.117 -0.281 0.000 1.085 156 I CA 1.397 62.489 61.300 -0.346 0.000 1.347 156 I CB -0.814 36.991 38.000 -0.324 0.000 1.044 156 I HN -0.149 nan 8.210 nan 0.000 0.408 157 L N 0.013 121.197 121.223 -0.065 0.000 2.083 157 L HA -0.238 4.103 4.340 0.002 0.000 0.209 157 L C 2.720 179.649 176.870 0.097 0.000 1.083 157 L CA 1.361 56.252 54.840 0.087 0.000 0.752 157 L CB -0.561 41.566 42.059 0.112 0.000 0.899 157 L HN 0.350 nan 8.230 nan 0.000 0.433 158 Q N -0.078 119.740 119.800 0.030 0.000 2.124 158 Q HA -0.166 4.176 4.340 0.002 0.000 0.202 158 Q C 2.164 178.176 176.000 0.019 0.000 0.977 158 Q CA 1.609 57.431 55.803 0.032 0.000 0.850 158 Q CB -0.178 28.568 28.738 0.013 0.000 0.901 158 Q HN 0.535 nan 8.270 nan 0.000 0.429 159 G N -0.178 108.589 108.800 -0.054 0.000 2.418 159 G HA2 -0.220 3.741 3.960 0.002 0.000 0.217 159 G HA3 -0.220 3.741 3.960 0.002 0.000 0.217 159 G C 0.968 175.943 174.900 0.125 0.000 1.158 159 G CA 0.432 45.492 45.100 -0.066 0.000 0.771 159 G HN 0.310 nan 8.290 nan 0.000 0.545 160 F N 0.669 120.697 119.950 0.130 0.000 2.367 160 F HA 0.229 4.758 4.527 0.002 0.000 0.298 160 F C 2.511 178.465 175.800 0.257 0.000 1.094 160 F CA 0.021 58.201 58.000 0.300 0.000 1.409 160 F CB -0.494 38.715 39.000 0.349 0.000 1.064 160 F HN 0.069 nan 8.300 nan 0.000 0.528 161 R N -0.150 120.542 120.500 0.321 0.000 2.170 161 R HA -0.193 4.148 4.340 0.002 0.000 0.242 161 R C 2.148 178.530 176.300 0.137 0.000 1.145 161 R CA 1.668 57.891 56.100 0.204 0.000 0.984 161 R CB -0.568 29.811 30.300 0.131 0.000 0.869 161 R HN 0.181 nan 8.270 nan 0.000 0.455 162 T N -0.594 113.997 114.554 0.062 0.000 2.977 162 T HA -0.097 4.255 4.350 0.002 0.000 0.271 162 T C 1.160 175.811 174.700 -0.081 0.000 1.105 162 T CA 0.963 63.028 62.100 -0.060 0.000 1.116 162 T CB -0.202 68.562 68.868 -0.173 0.000 0.878 162 T HN 0.300 nan 8.240 nan 0.000 0.509 163 F N 1.229 121.240 119.950 0.102 0.000 2.780 163 F HA 0.417 4.945 4.527 0.002 0.000 0.299 163 F C 1.354 177.178 175.800 0.040 0.000 1.146 163 F CA -0.421 57.617 58.000 0.063 0.000 1.428 163 F CB 0.086 39.114 39.000 0.046 0.000 1.115 163 F HN 0.140 nan 8.300 nan 0.000 0.583 164 A N 0.632 123.574 122.820 0.204 0.000 2.310 164 A HA 0.707 5.028 4.320 0.002 0.000 0.299 164 A C -0.159 177.477 177.584 0.088 0.000 1.147 164 A CA -0.114 52.003 52.037 0.134 0.000 0.818 164 A CB 0.994 20.066 19.000 0.119 0.000 1.096 164 A HN 0.170 nan 8.150 nan 0.000 0.495 165 K N 0.000 120.440 120.400 0.066 0.000 2.780 165 K HA 0.000 4.321 4.320 0.002 0.000 0.191 165 K CA 0.000 56.314 56.287 0.045 0.000 0.838 165 K CB 0.000 32.523 32.500 0.039 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543