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 1n6h_1_A DATA FIRST_RESID 15 DATA SEQUENCE GNKICQFKLV LLGESAVGKS SLVLRFVKGQ FHEFQESTIG AAFLTQTVCL DATA SEQUENCE DDTTVKFEIW DTAGQERYHS LAPMYYRGAQ AAIVVYDITN EESFARAKNW DATA SEQUENCE VKELQRQASP NIVIALSGNK ADLANKRAVD FQEAQSYADD NSLLFMETSA DATA SEQUENCE KTSMNVNEIF MAIAKKL 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 15 G C 0.000 174.910 174.900 0.016 0.000 0.946 15 G CA 0.000 45.109 45.100 0.015 0.000 0.502 16 N N -0.725 117.984 118.700 0.015 0.000 2.214 16 N HA 0.142 4.880 4.740 -0.003 0.000 0.214 16 N C 0.208 175.728 175.510 0.017 0.000 1.132 16 N CA -0.222 52.837 53.050 0.015 0.000 0.856 16 N CB 0.862 39.356 38.487 0.012 0.000 1.020 16 N HN 0.382 nan 8.380 nan 0.000 0.509 17 K N 1.280 121.691 120.400 0.018 0.000 2.201 17 K HA 0.350 4.669 4.320 -0.003 0.000 0.278 17 K C -0.457 176.158 176.600 0.025 0.000 1.027 17 K CA -0.657 55.642 56.287 0.020 0.000 0.909 17 K CB 0.881 33.392 32.500 0.017 0.000 1.062 17 K HN 0.330 nan 8.250 nan 0.000 0.465 18 I N 0.669 121.255 120.570 0.027 0.000 2.465 18 I HA 0.485 4.653 4.170 -0.003 0.000 0.291 18 I C -0.897 175.241 176.117 0.036 0.000 1.014 18 I CA -0.831 60.489 61.300 0.033 0.000 1.093 18 I CB 1.525 39.544 38.000 0.032 0.000 1.267 18 I HN 0.432 nan 8.210 nan 0.000 0.431 19 C N 4.474 123.801 119.300 0.044 0.000 2.707 19 C HA 0.686 5.144 4.460 -0.003 0.000 0.313 19 C C -0.289 174.744 174.990 0.073 0.000 1.209 19 C CA -0.375 58.674 59.018 0.051 0.000 1.635 19 C CB 1.782 29.544 27.740 0.036 0.000 2.206 19 C HN 0.887 nan 8.230 nan 0.000 0.485 20 Q N 1.398 121.253 119.800 0.093 0.000 2.359 20 Q HA 0.798 5.136 4.340 -0.003 0.000 0.274 20 Q C -1.628 174.483 176.000 0.185 0.000 1.074 20 Q CA -0.398 55.462 55.803 0.095 0.000 0.810 20 Q CB 1.991 30.765 28.738 0.061 0.000 1.342 20 Q HN 0.787 nan 8.270 nan 0.000 0.427 21 F N -0.002 119.912 119.950 -0.059 0.000 2.668 21 F HA 0.585 5.112 4.527 0.000 0.000 0.309 21 F C -1.805 174.023 175.800 0.047 0.000 1.117 21 F CA -1.111 56.875 58.000 -0.023 0.000 0.951 21 F CB 1.433 40.385 39.000 -0.081 0.000 1.323 21 F HN 0.390 nan 8.300 nan 0.000 0.451 22 K N 3.421 123.885 120.400 0.107 0.000 2.211 22 K HA 0.666 4.984 4.320 -0.003 0.000 0.275 22 K C -1.922 174.795 176.600 0.195 0.000 1.024 22 K CA -0.656 55.692 56.287 0.103 0.000 0.887 22 K CB 1.415 34.067 32.500 0.253 0.000 1.084 22 K HN 0.912 nan 8.250 nan 0.000 0.463 23 L N 4.883 126.178 121.223 0.120 0.000 2.362 23 L HA 0.571 4.909 4.340 -0.003 0.000 0.271 23 L C -1.461 175.577 176.870 0.280 0.000 1.002 23 L CA -0.884 54.109 54.840 0.255 0.000 0.818 23 L CB 1.973 44.202 42.059 0.282 0.000 1.298 23 L HN 0.506 nan 8.230 nan 0.000 0.420 24 V N 5.442 125.513 119.914 0.262 0.000 2.680 24 V HA 0.570 4.689 4.120 -0.003 0.000 0.309 24 V C -1.006 175.162 176.094 0.123 0.000 1.052 24 V CA -0.522 61.927 62.300 0.249 0.000 0.908 24 V CB 2.111 34.100 31.823 0.278 0.000 1.001 24 V HN 0.668 nan 8.190 nan 0.000 0.431 25 L N 6.942 128.210 121.223 0.075 0.000 2.307 25 L HA 0.670 5.008 4.340 -0.003 0.000 0.284 25 L C -0.521 176.274 176.870 -0.125 0.000 1.023 25 L CA 0.095 54.925 54.840 -0.017 0.000 0.810 25 L CB 1.636 43.699 42.059 0.007 0.000 1.231 25 L HN 0.512 nan 8.230 nan 0.000 0.423 26 L N 2.309 123.382 121.223 -0.249 0.000 2.371 26 L HA 1.030 5.368 4.340 -0.003 0.000 0.262 26 L C 0.014 176.577 176.870 -0.511 0.000 1.006 26 L CA -0.628 53.852 54.840 -0.599 0.000 0.818 26 L CB 2.330 43.800 42.059 -0.982 0.000 1.354 26 L HN 0.694 nan 8.230 nan 0.000 0.415 27 G N 0.458 108.923 108.800 -0.559 0.000 2.347 27 G HA2 0.096 4.054 3.960 -0.003 0.000 0.303 27 G HA3 0.096 4.054 3.960 -0.003 0.000 0.303 27 G C -1.716 173.299 174.900 0.192 0.000 1.481 27 G CA -0.855 44.214 45.100 -0.052 0.000 0.914 27 G HN 0.627 nan 8.290 nan 0.000 0.638 28 E N 0.295 120.676 120.200 0.302 0.000 2.467 28 E HA 0.317 4.665 4.350 -0.003 0.000 0.264 28 E C 0.943 177.650 176.600 0.178 0.000 1.020 28 E CA 0.375 56.927 56.400 0.253 0.000 0.945 28 E CB 0.485 30.309 29.700 0.208 0.000 0.942 28 E HN 0.627 nan 8.360 nan 0.000 0.449 29 S N 2.597 118.398 115.700 0.169 0.000 2.558 29 S HA 0.227 4.696 4.470 -0.003 0.000 0.288 29 S C 0.498 175.168 174.600 0.116 0.000 1.318 29 S CA 0.642 58.926 58.200 0.139 0.000 1.056 29 S CB 0.225 63.513 63.200 0.145 0.000 0.853 29 S HN 1.029 nan 8.310 nan 0.000 0.505 30 A N 1.982 124.861 122.820 0.099 0.000 3.384 30 A HA -0.184 4.134 4.320 -0.003 0.000 0.260 30 A C 1.301 178.938 177.584 0.087 0.000 1.168 30 A CA 1.238 53.328 52.037 0.088 0.000 1.253 30 A CB -2.918 16.135 19.000 0.087 0.000 1.122 30 A HN 1.931 nan 8.150 nan 0.000 0.934 31 V N -3.323 116.647 119.914 0.093 0.000 3.041 31 V HA 0.480 4.598 4.120 -0.003 0.000 0.260 31 V C 1.920 178.052 176.094 0.062 0.000 1.105 31 V CA 1.686 64.038 62.300 0.087 0.000 1.125 31 V CB -0.270 31.618 31.823 0.109 0.000 0.730 31 V HN 2.522 nan 8.190 nan 0.000 0.479 32 G N -0.010 108.829 108.800 0.065 0.000 2.145 32 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.145 32 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.145 32 G C 0.525 175.459 174.900 0.057 0.000 1.017 32 G CA 0.249 45.390 45.100 0.069 0.000 0.682 32 G HN 0.462 nan 8.290 nan 0.000 0.504 33 K N 0.535 120.960 120.400 0.043 0.000 2.009 33 K HA -0.068 4.250 4.320 -0.003 0.000 0.210 33 K C 2.595 179.220 176.600 0.043 0.000 1.049 33 K CA 1.814 58.121 56.287 0.034 0.000 0.929 33 K CB -0.264 32.243 32.500 0.011 0.000 0.714 33 K HN 0.296 nan 8.250 nan 0.000 0.440 34 S N 0.785 116.502 115.700 0.028 0.000 2.382 34 S HA -0.096 4.373 4.470 -0.003 0.000 0.228 34 S C 2.089 176.696 174.600 0.011 0.000 1.027 34 S CA 1.266 59.474 58.200 0.013 0.000 0.991 34 S CB -0.118 63.084 63.200 0.004 0.000 0.823 34 S HN 0.219 nan 8.310 nan 0.000 0.469 35 S N 1.673 117.392 115.700 0.031 0.000 2.383 35 S HA 0.074 4.543 4.470 -0.003 0.000 0.227 35 S C 1.788 176.447 174.600 0.099 0.000 1.026 35 S CA 0.748 58.983 58.200 0.058 0.000 0.981 35 S CB -0.361 62.937 63.200 0.164 0.000 0.818 35 S HN 0.352 nan 8.310 nan 0.000 0.472 36 L N 1.505 122.791 121.223 0.106 0.000 2.017 36 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 36 L C 2.583 179.555 176.870 0.170 0.000 1.073 36 L CA 1.284 56.211 54.840 0.145 0.000 0.745 36 L CB -0.805 41.339 42.059 0.142 0.000 0.894 36 L HN 0.334 nan 8.230 nan 0.000 0.432 37 V N -2.762 117.230 119.914 0.130 0.000 2.358 37 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 37 V C 2.246 178.314 176.094 -0.043 0.000 1.047 37 V CA 1.338 63.674 62.300 0.060 0.000 1.035 37 V CB -0.724 31.118 31.823 0.032 0.000 0.658 37 V HN 0.325 nan 8.190 nan 0.000 0.452 38 L N -0.289 120.904 121.223 -0.050 0.000 2.046 38 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 38 L C 2.971 179.776 176.870 -0.108 0.000 1.077 38 L CA 2.156 56.930 54.840 -0.111 0.000 0.747 38 L CB -0.497 41.462 42.059 -0.166 0.000 0.896 38 L HN 0.330 nan 8.230 nan 0.000 0.432 39 R N -0.171 120.308 120.500 -0.035 0.000 2.081 39 R HA -0.218 4.120 4.340 -0.003 0.000 0.235 39 R C 2.148 178.423 176.300 -0.043 0.000 1.131 39 R CA 1.675 57.767 56.100 -0.014 0.000 0.960 39 R CB -0.672 29.658 30.300 0.051 0.000 0.856 39 R HN 0.235 nan 8.270 nan 0.000 0.436 40 F N -0.309 119.487 119.950 -0.256 0.000 2.146 40 F HA -0.072 4.454 4.527 -0.002 0.000 0.298 40 F C 1.737 177.279 175.800 -0.429 0.000 1.096 40 F CA 1.332 59.065 58.000 -0.445 0.000 1.275 40 F CB -0.320 38.090 39.000 -0.982 0.000 1.008 40 F HN -0.131 nan 8.300 nan 0.000 0.480 41 V N 0.040 119.655 119.914 -0.499 0.000 2.446 41 V HA -0.144 3.974 4.120 -0.003 0.000 0.244 41 V C 1.815 177.689 176.094 -0.367 0.000 1.039 41 V CA 1.909 63.884 62.300 -0.542 0.000 1.045 41 V CB -0.460 31.138 31.823 -0.375 0.000 0.681 41 V HN 0.222 nan 8.190 nan 0.000 0.459 42 K N -0.500 119.749 120.400 -0.251 0.000 2.374 42 K HA 0.349 4.667 4.320 -0.003 0.000 0.202 42 K C 1.260 177.775 176.600 -0.143 0.000 1.040 42 K CA 0.594 56.774 56.287 -0.178 0.000 1.085 42 K CB 1.086 33.507 32.500 -0.132 0.000 0.873 42 K HN 0.444 nan 8.250 nan 0.000 0.539 43 G N 2.733 111.444 108.800 -0.148 0.000 2.225 43 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.267 43 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.267 43 G C -0.285 174.574 174.900 -0.067 0.000 1.024 43 G CA 0.531 45.572 45.100 -0.099 0.000 0.784 43 G HN 0.381 nan 8.290 nan 0.000 0.507 44 Q N -1.515 118.229 119.800 -0.095 0.000 2.359 44 Q HA 0.823 5.161 4.340 -0.003 0.000 0.275 44 Q C -0.980 174.944 176.000 -0.127 0.000 1.082 44 Q CA -1.078 54.654 55.803 -0.118 0.000 0.849 44 Q CB 2.270 30.885 28.738 -0.204 0.000 1.377 44 Q HN 0.468 nan 8.270 nan 0.000 0.452 45 F N 0.447 120.219 119.950 -0.297 0.000 2.588 45 F HA 0.373 4.899 4.527 -0.003 0.000 0.318 45 F C -1.639 174.036 175.800 -0.208 0.000 1.155 45 F CA -0.413 57.428 58.000 -0.266 0.000 0.967 45 F CB 1.551 40.471 39.000 -0.133 0.000 1.236 45 F HN 0.576 nan 8.300 nan 0.000 0.455 46 H N 4.412 122.902 119.070 -0.967 0.000 2.638 46 H HA 0.213 4.767 4.556 -0.003 0.000 0.317 46 H C 0.459 175.157 175.328 -1.051 0.000 1.006 46 H CA -0.626 54.991 56.048 -0.718 0.000 1.222 46 H CB 1.875 31.434 29.762 -0.339 0.000 1.419 46 H HN 0.689 nan 8.280 nan 0.000 0.489 47 E N 2.825 122.559 120.200 -0.778 0.000 2.209 47 E HA -0.088 4.260 4.350 -0.003 0.000 0.196 47 E C -0.551 175.581 176.600 -0.780 0.000 0.993 47 E CA 1.080 57.004 56.400 -0.793 0.000 0.819 47 E CB 0.128 29.285 29.700 -0.906 0.000 0.745 47 E HN 0.512 nan 8.360 nan 0.000 0.477 48 F N 0.870 120.755 119.950 -0.110 0.000 2.366 48 F HA 0.370 4.895 4.527 -0.003 0.000 0.357 48 F C -0.075 175.680 175.800 -0.075 0.000 1.107 48 F CA -1.048 56.910 58.000 -0.069 0.000 1.208 48 F CB 0.898 39.864 39.000 -0.057 0.000 1.464 48 F HN -0.231 nan 8.300 nan 0.000 0.501 49 Q N 2.578 122.390 119.800 0.020 0.000 2.307 49 Q HA 0.262 4.600 4.340 -0.003 0.000 0.262 49 Q C -0.404 175.624 176.000 0.046 0.000 0.961 49 Q CA -0.520 55.297 55.803 0.023 0.000 0.882 49 Q CB 1.305 30.021 28.738 -0.036 0.000 1.264 49 Q HN 0.596 nan 8.270 nan 0.000 0.446 50 E N 2.248 122.476 120.200 0.047 0.000 2.366 50 E HA 0.228 4.576 4.350 -0.003 0.000 0.266 50 E C -0.774 175.854 176.600 0.046 0.000 1.051 50 E CA -0.271 56.158 56.400 0.048 0.000 0.884 50 E CB 0.950 30.673 29.700 0.038 0.000 1.006 50 E HN 0.627 nan 8.360 nan 0.000 0.417 51 S N 2.316 118.051 115.700 0.058 0.000 2.552 51 S HA 0.015 4.483 4.470 -0.003 0.000 0.289 51 S C -0.384 174.246 174.600 0.050 0.000 1.304 51 S CA -0.303 57.937 58.200 0.066 0.000 1.063 51 S CB 0.352 63.608 63.200 0.095 0.000 0.848 51 S HN 0.541 nan 8.310 nan 0.000 0.499 52 T N 5.607 120.174 114.554 0.023 0.000 2.907 52 T HA 0.319 4.667 4.350 -0.003 0.000 0.298 52 T C 0.133 174.772 174.700 -0.100 0.000 1.017 52 T CA -0.071 62.009 62.100 -0.033 0.000 1.118 52 T CB 0.181 69.013 68.868 -0.060 0.000 0.948 52 T HN 0.540 nan 8.240 nan 0.000 0.531 53 I N 3.023 123.519 120.570 -0.123 0.000 2.330 53 I HA 0.421 4.590 4.170 -0.003 0.000 0.286 53 I C 1.324 177.227 176.117 -0.356 0.000 1.025 53 I CA -0.066 61.119 61.300 -0.191 0.000 1.197 53 I CB 0.506 38.512 38.000 0.010 0.000 1.358 53 I HN 0.952 nan 8.210 nan 0.000 0.467 54 G N 5.384 113.639 108.800 -0.909 0.000 4.766 54 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.314 54 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.314 54 G C 0.081 174.774 174.900 -0.344 0.000 1.427 54 G CA 0.247 45.045 45.100 -0.503 0.000 1.024 54 G HN 1.212 nan 8.290 nan 0.000 0.754 55 A N -1.141 121.563 122.820 -0.194 0.000 2.586 55 A HA 0.990 5.308 4.320 -0.003 0.000 0.291 55 A C -0.422 177.178 177.584 0.026 0.000 1.062 55 A CA 0.720 52.646 52.037 -0.185 0.000 0.666 55 A CB 0.560 19.204 19.000 -0.594 0.000 1.281 55 A HN 2.511 nan 8.150 nan 0.000 0.421 56 A N -0.006 122.851 122.820 0.062 0.000 2.413 56 A HA 0.872 5.190 4.320 -0.003 0.000 0.307 56 A C -1.405 176.198 177.584 0.032 0.000 1.087 56 A CA -0.426 51.646 52.037 0.059 0.000 0.750 56 A CB 1.109 20.107 19.000 -0.003 0.000 1.296 56 A HN 1.813 nan 8.150 nan 0.000 0.423 57 F N 1.348 121.140 119.950 -0.263 0.000 2.507 57 F HA 0.782 5.307 4.527 -0.003 0.000 0.325 57 F C -1.381 174.229 175.800 -0.316 0.000 1.116 57 F CA -0.858 56.833 58.000 -0.515 0.000 0.930 57 F CB 1.461 39.980 39.000 -0.803 0.000 1.146 57 F HN 0.430 nan 8.300 nan 0.000 0.447 58 L N 3.675 124.259 121.223 -1.064 0.000 2.415 58 L HA 0.726 5.064 4.340 -0.003 0.000 0.256 58 L C -0.662 175.679 176.870 -0.881 0.000 1.010 58 L CA -0.490 53.917 54.840 -0.721 0.000 0.826 58 L CB 2.572 44.397 42.059 -0.389 0.000 1.405 58 L HN 0.556 nan 8.230 nan 0.000 0.410 59 T N 0.375 114.622 114.554 -0.512 0.000 2.906 59 T HA 0.779 5.128 4.350 -0.003 0.000 0.295 59 T C -1.433 173.110 174.700 -0.262 0.000 1.061 59 T CA -0.669 61.218 62.100 -0.355 0.000 1.000 59 T CB 2.173 70.912 68.868 -0.215 0.000 1.103 59 T HN 0.468 nan 8.240 nan 0.000 0.486 60 Q N 0.632 120.322 119.800 -0.183 0.000 2.353 60 Q HA 0.584 4.922 4.340 -0.003 0.000 0.275 60 Q C -1.788 174.194 176.000 -0.031 0.000 1.029 60 Q CA -0.426 55.220 55.803 -0.262 0.000 0.848 60 Q CB 2.021 30.354 28.738 -0.675 0.000 1.390 60 Q HN 0.649 nan 8.270 nan 0.000 0.401 61 T N 2.650 117.171 114.554 -0.055 0.000 2.812 61 T HA 0.732 5.080 4.350 -0.003 0.000 0.282 61 T C -0.720 174.008 174.700 0.047 0.000 0.990 61 T CA -0.248 61.893 62.100 0.069 0.000 0.960 61 T CB 0.991 69.875 68.868 0.025 0.000 0.948 61 T HN 0.639 nan 8.240 nan 0.000 0.438 62 V N -0.366 119.653 119.914 0.174 0.000 3.158 62 V HA 0.800 4.918 4.120 -0.003 0.000 0.311 62 V C -0.445 175.735 176.094 0.143 0.000 1.181 62 V CA -1.159 61.227 62.300 0.144 0.000 1.054 62 V CB 1.641 33.614 31.823 0.249 0.000 1.085 62 V HN 0.978 nan 8.190 nan 0.000 0.446 63 C N 2.938 122.302 119.300 0.108 0.000 2.255 63 C HA 0.795 5.253 4.460 -0.003 0.000 0.326 63 C C -0.436 174.616 174.990 0.103 0.000 1.258 63 C CA -0.316 58.754 59.018 0.087 0.000 1.676 63 C CB -0.490 27.282 27.740 0.053 0.000 2.314 63 C HN 0.943 nan 8.230 nan 0.000 0.509 64 L N 8.243 129.525 121.223 0.098 0.000 2.366 64 L HA 0.404 4.743 4.340 -0.003 0.000 0.266 64 L C -0.018 176.886 176.870 0.057 0.000 1.010 64 L CA 0.277 55.172 54.840 0.091 0.000 0.879 64 L CB 0.756 42.878 42.059 0.106 0.000 1.228 64 L HN 0.906 nan 8.230 nan 0.000 0.439 65 D N 3.637 124.066 120.400 0.048 0.000 3.306 65 D HA -0.273 4.366 4.640 -0.003 0.000 0.194 65 D C 0.394 176.711 176.300 0.028 0.000 1.231 65 D CA 1.088 55.108 54.000 0.033 0.000 0.840 65 D CB -0.546 40.271 40.800 0.028 0.000 0.851 65 D HN 0.963 nan 8.370 nan 0.000 0.406 66 D N -1.321 119.096 120.400 0.027 0.000 2.911 66 D HA -0.204 4.435 4.640 -0.003 0.000 0.199 66 D C -0.997 175.319 176.300 0.025 0.000 1.041 66 D CA 1.693 55.707 54.000 0.023 0.000 1.013 66 D CB -1.782 39.028 40.800 0.017 0.000 1.093 66 D HN 0.526 nan 8.370 nan 0.000 0.431 67 T N 0.362 114.936 114.554 0.033 0.000 2.886 67 T HA 0.560 4.909 4.350 -0.003 0.000 0.292 67 T C -0.512 174.219 174.700 0.052 0.000 1.012 67 T CA -0.158 61.964 62.100 0.036 0.000 0.982 67 T CB 1.985 70.871 68.868 0.031 0.000 1.018 67 T HN 0.054 nan 8.240 nan 0.000 0.451 68 T N 2.899 117.483 114.554 0.050 0.000 2.728 68 T HA 0.454 4.802 4.350 -0.003 0.000 0.296 68 T C -0.067 174.679 174.700 0.077 0.000 0.940 68 T CA -0.369 61.769 62.100 0.063 0.000 1.013 68 T CB 0.326 69.223 68.868 0.047 0.000 0.912 68 T HN 0.323 nan 8.240 nan 0.000 0.484 69 V N 4.848 124.832 119.914 0.117 0.000 2.384 69 V HA 0.431 4.550 4.120 -0.003 0.000 0.287 69 V C 0.210 176.402 176.094 0.162 0.000 1.020 69 V CA -0.897 61.474 62.300 0.119 0.000 0.850 69 V CB 1.546 33.439 31.823 0.118 0.000 0.987 69 V HN 0.695 nan 8.190 nan 0.000 0.436 70 K N 4.721 125.174 120.400 0.089 0.000 2.240 70 K HA 0.548 4.866 4.320 -0.003 0.000 0.271 70 K C -1.300 175.280 176.600 -0.032 0.000 1.018 70 K CA -0.428 55.917 56.287 0.096 0.000 0.874 70 K CB 0.759 33.290 32.500 0.051 0.000 1.098 70 K HN 0.483 nan 8.250 nan 0.000 0.458 71 F N 2.837 122.712 119.950 -0.124 0.000 2.410 71 F HA 0.232 4.758 4.527 -0.003 0.000 0.349 71 F C 0.472 176.074 175.800 -0.329 0.000 1.117 71 F CA -0.511 57.271 58.000 -0.363 0.000 1.104 71 F CB 1.397 40.312 39.000 -0.141 0.000 1.122 71 F HN 0.381 nan 8.300 nan 0.000 0.483 72 E N 5.138 125.206 120.200 -0.219 0.000 2.092 72 E HA 0.408 4.756 4.350 -0.003 0.000 0.271 72 E C -0.826 175.637 176.600 -0.228 0.000 0.919 72 E CA -0.382 55.911 56.400 -0.179 0.000 0.760 72 E CB 1.635 31.396 29.700 0.101 0.000 1.106 72 E HN 0.488 nan 8.360 nan 0.000 0.408 73 I N 2.649 122.911 120.570 -0.513 0.000 2.362 73 I HA 0.289 4.457 4.170 -0.003 0.000 0.289 73 I C -0.671 175.247 176.117 -0.331 0.000 0.994 73 I CA -0.755 60.382 61.300 -0.272 0.000 1.158 73 I CB 0.991 38.899 38.000 -0.153 0.000 1.315 73 I HN 0.386 nan 8.210 nan 0.000 0.451 74 W N 5.211 126.534 121.300 0.038 0.000 2.308 74 W HA 0.251 4.909 4.660 -0.004 0.000 0.311 74 W C 0.042 176.525 176.519 -0.060 0.000 1.088 74 W CA -0.366 57.004 57.345 0.042 0.000 1.309 74 W CB 0.959 30.488 29.460 0.115 0.000 1.229 74 W HN 0.375 nan 8.180 nan 0.000 0.427 75 D N 3.700 124.175 120.400 0.126 0.000 2.456 75 D HA 0.097 4.736 4.640 -0.003 0.000 0.219 75 D C 0.327 176.605 176.300 -0.038 0.000 1.126 75 D CA -0.202 53.816 54.000 0.030 0.000 0.890 75 D CB 0.565 41.362 40.800 -0.005 0.000 1.025 75 D HN 0.235 nan 8.370 nan 0.000 0.511 76 T N 0.603 115.104 114.554 -0.088 0.000 2.899 76 T HA 0.581 4.929 4.350 -0.003 0.000 0.295 76 T C 0.491 175.120 174.700 -0.118 0.000 1.033 76 T CA -0.931 61.063 62.100 -0.176 0.000 1.084 76 T CB 1.380 70.160 68.868 -0.146 0.000 0.979 76 T HN 0.374 nan 8.240 nan 0.000 0.532 77 A N 1.488 124.212 122.820 -0.160 0.000 2.409 77 A HA 0.581 4.900 4.320 -0.003 0.000 0.267 77 A C 1.449 179.085 177.584 0.087 0.000 1.127 77 A CA -0.296 51.665 52.037 -0.125 0.000 0.795 77 A CB -0.115 18.565 19.000 -0.533 0.000 1.061 77 A HN 1.176 nan 8.150 nan 0.000 0.502 78 G N 1.444 110.330 108.800 0.142 0.000 2.880 78 G HA2 0.084 4.042 3.960 -0.003 0.000 0.209 78 G HA3 0.084 4.042 3.960 -0.003 0.000 0.209 78 G C 0.608 175.695 174.900 0.311 0.000 1.157 78 G CA -0.089 45.146 45.100 0.225 0.000 0.779 78 G HN 0.796 nan 8.290 nan 0.000 0.539 79 Q N 0.141 120.155 119.800 0.356 0.000 2.361 79 Q HA 0.076 4.414 4.340 -0.003 0.000 0.276 79 Q C 1.234 177.381 176.000 0.244 0.000 1.022 79 Q CA -0.163 55.807 55.803 0.279 0.000 0.898 79 Q CB 1.010 29.903 28.738 0.258 0.000 1.246 79 Q HN 0.262 nan 8.270 nan 0.000 0.410 80 E N 2.825 123.110 120.200 0.142 0.000 2.171 80 E HA -0.262 4.086 4.350 -0.003 0.000 0.197 80 E C 1.578 178.232 176.600 0.090 0.000 0.997 80 E CA 1.934 58.404 56.400 0.117 0.000 0.810 80 E CB 0.061 29.799 29.700 0.063 0.000 0.738 80 E HN 0.618 nan 8.360 nan 0.000 0.467 81 R N -1.087 119.378 120.500 -0.058 0.000 2.293 81 R HA -0.134 4.204 4.340 -0.003 0.000 0.219 81 R C 1.086 177.261 176.300 -0.209 0.000 1.091 81 R CA 1.503 57.492 56.100 -0.186 0.000 1.004 81 R CB -0.549 29.544 30.300 -0.344 0.000 0.865 81 R HN 0.299 nan 8.270 nan 0.000 0.469 82 Y N -0.719 119.687 120.300 0.177 0.000 2.458 82 Y HA 0.137 4.685 4.550 -0.003 0.000 0.256 82 Y C 1.975 178.054 175.900 0.298 0.000 1.159 82 Y CA -0.200 58.021 58.100 0.202 0.000 1.261 82 Y CB -0.058 38.516 38.460 0.190 0.000 1.119 82 Y HN 0.238 nan 8.280 nan 0.000 0.524 83 H N 0.327 119.571 119.070 0.290 0.000 2.353 83 H HA -0.216 4.338 4.556 -0.003 0.000 0.298 83 H C 2.320 177.792 175.328 0.240 0.000 1.103 83 H CA 1.436 57.666 56.048 0.302 0.000 1.293 83 H CB 0.289 30.129 29.762 0.131 0.000 1.372 83 H HN 0.383 nan 8.280 nan 0.000 0.501 84 S N 0.171 115.996 115.700 0.208 0.000 2.469 84 S HA -0.089 4.379 4.470 -0.003 0.000 0.238 84 S C 1.913 176.556 174.600 0.072 0.000 0.998 84 S CA 0.903 59.138 58.200 0.059 0.000 0.957 84 S CB -0.337 62.869 63.200 0.010 0.000 0.764 84 S HN 0.439 nan 8.310 nan 0.000 0.514 85 L N 0.523 121.844 121.223 0.163 0.000 2.446 85 L HA 0.278 4.616 4.340 -0.003 0.000 0.219 85 L C 2.937 179.810 176.870 0.006 0.000 1.116 85 L CA 0.491 55.375 54.840 0.073 0.000 0.844 85 L CB -0.717 41.472 42.059 0.216 0.000 0.970 85 L HN 0.388 nan 8.230 nan 0.000 0.457 86 A N 1.508 124.456 122.820 0.213 0.000 1.903 86 A HA -0.166 4.153 4.320 -0.003 0.000 0.219 86 A C -0.091 177.285 177.584 -0.346 0.000 1.191 86 A CA 1.893 54.070 52.037 0.233 0.000 0.638 86 A CB -1.753 17.666 19.000 0.700 0.000 0.823 86 A HN 0.268 nan 8.150 nan 0.000 0.451 87 P HA -0.156 nan 4.420 nan 0.000 0.219 87 P C 1.528 178.382 177.300 -0.744 0.000 1.146 87 P CA 1.088 63.503 63.100 -1.141 0.000 0.808 87 P CB -0.142 31.218 31.700 -0.566 0.000 0.779 88 M N -2.447 116.753 119.600 -0.667 0.000 2.279 88 M HA -0.140 4.339 4.480 -0.003 0.000 0.264 88 M C 1.673 177.424 176.300 -0.915 0.000 1.062 88 M CA 1.827 56.660 55.300 -0.778 0.000 1.099 88 M CB -1.429 30.590 32.600 -0.967 0.000 1.394 88 M HN 0.143 nan 8.290 nan 0.000 0.426 89 Y N -1.501 118.533 120.300 -0.445 0.000 2.436 89 Y HA -0.136 4.412 4.550 -0.003 0.000 0.288 89 Y C 2.165 177.979 175.900 -0.143 0.000 1.112 89 Y CA 0.397 58.215 58.100 -0.470 0.000 1.220 89 Y CB -0.349 37.879 38.460 -0.388 0.000 1.073 89 Y HN 0.300 nan 8.280 nan 0.000 0.552 90 Y N -0.553 119.775 120.300 0.045 0.000 2.497 90 Y HA 0.289 4.838 4.550 -0.002 0.000 0.265 90 Y C 2.017 177.954 175.900 0.062 0.000 1.111 90 Y CA -0.695 57.455 58.100 0.084 0.000 1.288 90 Y CB -0.816 37.706 38.460 0.105 0.000 1.082 90 Y HN -0.164 nan 8.280 nan 0.000 0.536 91 R N 1.375 121.911 120.500 0.060 0.000 2.112 91 R HA -0.116 4.222 4.340 -0.003 0.000 0.242 91 R C 1.983 178.359 176.300 0.128 0.000 1.137 91 R CA 2.205 58.359 56.100 0.091 0.000 0.944 91 R CB -0.936 29.322 30.300 -0.070 0.000 0.857 91 R HN 0.520 nan 8.270 nan 0.000 0.435 92 G N -1.244 107.619 108.800 0.104 0.000 3.434 92 G HA2 0.413 4.371 3.960 -0.003 0.000 0.258 92 G HA3 0.413 4.371 3.960 -0.003 0.000 0.258 92 G C -0.404 174.603 174.900 0.178 0.000 1.128 92 G CA 0.106 45.282 45.100 0.126 0.000 0.792 92 G HN 0.485 nan 8.290 nan 0.000 0.539 93 A N -0.163 122.785 122.820 0.214 0.000 2.401 93 A HA 0.483 4.801 4.320 -0.003 0.000 0.259 93 A C 1.018 178.731 177.584 0.216 0.000 1.103 93 A CA -0.217 51.968 52.037 0.247 0.000 0.789 93 A CB 0.625 19.790 19.000 0.275 0.000 1.035 93 A HN 0.360 nan 8.150 nan 0.000 0.491 94 Q N 0.323 120.276 119.800 0.255 0.000 2.398 94 Q HA 0.342 4.680 4.340 -0.003 0.000 0.204 94 Q C 0.392 176.498 176.000 0.176 0.000 0.932 94 Q CA 0.937 56.863 55.803 0.205 0.000 0.916 94 Q CB 0.341 29.220 28.738 0.235 0.000 1.024 94 Q HN 0.880 nan 8.270 nan 0.000 0.504 95 A N -0.167 122.809 122.820 0.259 0.000 2.606 95 A HA 0.843 5.161 4.320 -0.003 0.000 0.293 95 A C -1.734 175.969 177.584 0.199 0.000 1.082 95 A CA -0.401 51.756 52.037 0.201 0.000 0.685 95 A CB 1.515 20.662 19.000 0.245 0.000 1.284 95 A HN 0.079 nan 8.150 nan 0.000 0.408 96 A N 0.556 123.447 122.820 0.117 0.000 2.475 96 A HA 0.811 5.129 4.320 -0.003 0.000 0.301 96 A C -1.205 176.394 177.584 0.025 0.000 1.059 96 A CA -0.383 51.703 52.037 0.081 0.000 0.710 96 A CB 0.985 20.014 19.000 0.049 0.000 1.288 96 A HN 0.840 nan 8.150 nan 0.000 0.408 97 I N 2.087 122.649 120.570 -0.014 0.000 2.411 97 I HA 0.327 4.495 4.170 -0.003 0.000 0.284 97 I C -0.806 175.289 176.117 -0.037 0.000 1.012 97 I CA -0.833 60.430 61.300 -0.062 0.000 1.119 97 I CB 1.833 39.723 38.000 -0.184 0.000 1.261 97 I HN 0.307 nan 8.210 nan 0.000 0.448 98 V N 7.412 127.338 119.914 0.020 0.000 2.406 98 V HA 0.313 4.431 4.120 -0.003 0.000 0.272 98 V C 0.176 176.342 176.094 0.120 0.000 1.043 98 V CA -0.536 61.793 62.300 0.048 0.000 0.915 98 V CB 1.590 33.494 31.823 0.134 0.000 0.988 98 V HN 0.386 nan 8.190 nan 0.000 0.466 99 V N 6.452 126.419 119.914 0.089 0.000 2.483 99 V HA 0.587 4.705 4.120 -0.003 0.000 0.295 99 V C -0.495 175.735 176.094 0.227 0.000 1.035 99 V CA -0.649 61.715 62.300 0.106 0.000 0.896 99 V CB 1.314 33.151 31.823 0.023 0.000 0.986 99 V HN 0.874 nan 8.190 nan 0.000 0.447 100 Y N 0.856 121.241 120.300 0.143 0.000 2.662 100 Y HA 0.842 5.389 4.550 -0.004 0.000 0.335 100 Y C -0.816 175.155 175.900 0.118 0.000 1.066 100 Y CA -1.525 56.670 58.100 0.158 0.000 1.116 100 Y CB 1.501 40.104 38.460 0.238 0.000 1.308 100 Y HN 0.510 nan 8.280 nan 0.000 0.502 101 D N 1.512 122.039 120.400 0.212 0.000 2.381 101 D HA 0.177 4.815 4.640 -0.003 0.000 0.235 101 D C 0.769 177.164 176.300 0.159 0.000 1.068 101 D CA -0.720 53.326 54.000 0.077 0.000 0.832 101 D CB 1.267 42.134 40.800 0.112 0.000 1.101 101 D HN 0.792 nan 8.370 nan 0.000 0.515 102 I N 1.529 122.109 120.570 0.017 0.000 2.800 102 I HA -0.114 4.054 4.170 -0.003 0.000 0.266 102 I C 1.299 177.477 176.117 0.102 0.000 1.249 102 I CA 1.421 62.789 61.300 0.113 0.000 1.458 102 I CB -0.470 37.561 38.000 0.051 0.000 1.093 102 I HN 0.343 nan 8.210 nan 0.000 0.466 103 T N -2.121 112.482 114.554 0.081 0.000 3.107 103 T HA 0.139 4.487 4.350 -0.003 0.000 0.249 103 T C 0.565 175.313 174.700 0.079 0.000 1.096 103 T CA -0.298 61.842 62.100 0.065 0.000 1.012 103 T CB -0.458 68.439 68.868 0.048 0.000 0.977 103 T HN 0.419 nan 8.240 nan 0.000 0.527 104 N N 1.202 119.972 118.700 0.116 0.000 2.577 104 N HA 0.174 4.912 4.740 -0.003 0.000 0.275 104 N C 0.345 175.941 175.510 0.142 0.000 1.091 104 N CA -0.409 52.711 53.050 0.117 0.000 0.843 104 N CB 2.009 40.569 38.487 0.122 0.000 1.295 104 N HN 0.369 nan 8.380 nan 0.000 0.530 105 E N 1.896 122.158 120.200 0.104 0.000 2.110 105 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 105 E C 0.913 177.586 176.600 0.120 0.000 0.988 105 E CA 0.973 57.444 56.400 0.119 0.000 0.804 105 E CB 0.276 30.025 29.700 0.082 0.000 0.745 105 E HN 0.570 nan 8.360 nan 0.000 0.458 106 E N 0.627 120.877 120.200 0.083 0.000 2.153 106 E HA -0.180 4.169 4.350 -0.003 0.000 0.194 106 E C 2.062 178.707 176.600 0.075 0.000 0.988 106 E CA 1.485 57.918 56.400 0.055 0.000 0.811 106 E CB -0.138 29.589 29.700 0.045 0.000 0.746 106 E HN 0.332 nan 8.360 nan 0.000 0.466 107 S N -0.260 115.522 115.700 0.136 0.000 2.402 107 S HA -0.130 4.339 4.470 -0.003 0.000 0.229 107 S C 1.980 176.712 174.600 0.220 0.000 1.021 107 S CA 0.772 59.085 58.200 0.189 0.000 0.974 107 S CB -0.642 62.699 63.200 0.235 0.000 0.800 107 S HN 0.312 nan 8.310 nan 0.000 0.484 108 F N 3.058 122.974 119.950 -0.057 0.000 2.163 108 F HA 0.263 4.787 4.527 -0.004 0.000 0.297 108 F C 2.487 178.102 175.800 -0.307 0.000 1.094 108 F CA 0.520 58.290 58.000 -0.383 0.000 1.290 108 F CB -1.075 37.579 39.000 -0.577 0.000 1.017 108 F HN 0.282 nan 8.300 nan 0.000 0.483 109 A N 0.462 123.130 122.820 -0.254 0.000 1.902 109 A HA -0.207 4.112 4.320 -0.003 0.000 0.217 109 A C 2.249 179.690 177.584 -0.238 0.000 1.181 109 A CA 1.812 53.641 52.037 -0.346 0.000 0.623 109 A CB -0.778 18.108 19.000 -0.189 0.000 0.818 109 A HN 0.383 nan 8.150 nan 0.000 0.443 110 R N 0.218 120.659 120.500 -0.098 0.000 2.096 110 R HA -0.019 4.320 4.340 -0.003 0.000 0.235 110 R C 2.113 178.430 176.300 0.027 0.000 1.127 110 R CA 1.853 57.922 56.100 -0.053 0.000 0.968 110 R CB -0.849 29.480 30.300 0.047 0.000 0.861 110 R HN 0.391 nan 8.270 nan 0.000 0.440 111 A N 0.769 123.643 122.820 0.090 0.000 1.933 111 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 111 A C 1.934 179.555 177.584 0.062 0.000 1.175 111 A CA 1.762 53.916 52.037 0.195 0.000 0.628 111 A CB -0.420 18.707 19.000 0.212 0.000 0.814 111 A HN 0.405 nan 8.150 nan 0.000 0.444 112 K N -0.263 120.007 120.400 -0.216 0.000 2.147 112 K HA -0.106 4.213 4.320 -0.003 0.000 0.205 112 K C 1.493 178.054 176.600 -0.064 0.000 1.049 112 K CA 1.271 57.430 56.287 -0.213 0.000 0.936 112 K CB -0.212 31.965 32.500 -0.538 0.000 0.722 112 K HN 0.412 nan 8.250 nan 0.000 0.446 113 N N 0.060 118.690 118.700 -0.116 0.000 2.270 113 N HA -0.117 4.621 4.740 -0.003 0.000 0.181 113 N C 1.467 176.919 175.510 -0.097 0.000 1.016 113 N CA 0.948 53.915 53.050 -0.138 0.000 0.870 113 N CB -0.152 38.197 38.487 -0.230 0.000 0.979 113 N HN 0.314 nan 8.380 nan 0.000 0.431 114 W N 1.073 122.355 121.300 -0.030 0.000 2.381 114 W HA -0.070 4.588 4.660 -0.004 0.000 0.301 114 W C 2.226 178.731 176.519 -0.025 0.000 1.205 114 W CA 0.289 57.625 57.345 -0.015 0.000 1.285 114 W CB -0.373 29.088 29.460 0.003 0.000 1.133 114 W HN -0.192 nan 8.180 nan 0.000 0.521 115 V N 0.769 120.825 119.914 0.237 0.000 2.343 115 V HA -0.331 3.787 4.120 -0.003 0.000 0.247 115 V C 2.146 178.285 176.094 0.075 0.000 1.051 115 V CA 1.895 64.280 62.300 0.143 0.000 1.036 115 V CB -0.762 31.164 31.823 0.171 0.000 0.654 115 V HN 0.163 nan 8.190 nan 0.000 0.451 116 K N -0.265 120.169 120.400 0.058 0.000 2.057 116 K HA -0.258 4.061 4.320 -0.003 0.000 0.207 116 K C 2.244 178.853 176.600 0.015 0.000 1.049 116 K CA 1.897 58.196 56.287 0.020 0.000 0.931 116 K CB -0.195 32.305 32.500 -0.001 0.000 0.714 116 K HN 0.583 nan 8.250 nan 0.000 0.440 117 E N 1.119 121.337 120.200 0.031 0.000 2.077 117 E HA -0.188 4.161 4.350 -0.003 0.000 0.193 117 E C 1.985 178.556 176.600 -0.050 0.000 0.989 117 E CA 0.884 57.306 56.400 0.037 0.000 0.800 117 E CB 0.009 29.782 29.700 0.121 0.000 0.746 117 E HN 0.210 nan 8.360 nan 0.000 0.452 118 L N 0.395 121.563 121.223 -0.093 0.000 2.056 118 L HA -0.203 4.135 4.340 -0.003 0.000 0.207 118 L C 2.709 179.525 176.870 -0.091 0.000 1.078 118 L CA 1.351 56.066 54.840 -0.208 0.000 0.749 118 L CB -0.383 41.590 42.059 -0.145 0.000 0.901 118 L HN 0.211 nan 8.230 nan 0.000 0.433 119 Q N -0.332 119.447 119.800 -0.037 0.000 2.226 119 Q HA -0.174 4.164 4.340 -0.003 0.000 0.204 119 Q C 2.231 178.226 176.000 -0.008 0.000 0.975 119 Q CA 1.274 57.066 55.803 -0.019 0.000 0.866 119 Q CB 0.020 28.749 28.738 -0.014 0.000 0.915 119 Q HN 0.482 nan 8.270 nan 0.000 0.440 120 R N -0.472 120.027 120.500 -0.003 0.000 2.189 120 R HA 0.038 4.376 4.340 -0.003 0.000 0.203 120 R C 1.528 177.850 176.300 0.036 0.000 1.012 120 R CA 0.701 56.810 56.100 0.014 0.000 1.015 120 R CB 0.341 30.651 30.300 0.017 0.000 0.938 120 R HN 0.225 nan 8.270 nan 0.000 0.472 121 Q N -0.593 119.235 119.800 0.046 0.000 2.245 121 Q HA 0.315 4.654 4.340 -0.003 0.000 0.236 121 Q C 0.099 176.210 176.000 0.184 0.000 0.842 121 Q CA -0.171 55.709 55.803 0.129 0.000 0.945 121 Q CB 1.491 30.370 28.738 0.234 0.000 1.122 121 Q HN 0.139 nan 8.270 nan 0.000 0.506 122 A N 0.828 123.687 122.820 0.065 0.000 2.336 122 A HA 0.517 4.835 4.320 -0.003 0.000 0.291 122 A C 0.101 177.743 177.584 0.096 0.000 1.266 122 A CA -0.498 51.611 52.037 0.120 0.000 0.891 122 A CB 0.460 19.443 19.000 -0.029 0.000 1.366 122 A HN 0.097 nan 8.150 nan 0.000 0.507 123 S N 1.791 117.554 115.700 0.104 0.000 2.552 123 S HA 0.183 4.651 4.470 -0.003 0.000 0.289 123 S C -1.405 173.224 174.600 0.047 0.000 1.304 123 S CA -0.188 58.057 58.200 0.075 0.000 1.063 123 S CB 0.427 63.676 63.200 0.081 0.000 0.848 123 S HN 0.595 nan 8.310 nan 0.000 0.499 124 P HA -0.082 nan 4.420 nan 0.000 0.225 124 P C 0.058 177.368 177.300 0.015 0.000 1.148 124 P CA 1.026 64.138 63.100 0.021 0.000 0.779 124 P CB -0.032 31.679 31.700 0.018 0.000 0.780 125 N N -0.688 118.025 118.700 0.021 0.000 2.230 125 N HA 0.159 4.897 4.740 -0.003 0.000 0.202 125 N C 0.716 176.235 175.510 0.016 0.000 1.119 125 N CA -0.466 52.593 53.050 0.014 0.000 0.851 125 N CB 0.209 38.704 38.487 0.014 0.000 0.990 125 N HN 0.160 nan 8.380 nan 0.000 0.497 126 I N 1.734 122.320 120.570 0.027 0.000 2.752 126 I HA -0.042 4.126 4.170 -0.003 0.000 0.287 126 I C -0.282 175.843 176.117 0.014 0.000 1.188 126 I CA -0.030 61.292 61.300 0.035 0.000 1.427 126 I CB 0.698 38.727 38.000 0.048 0.000 1.365 126 I HN -0.230 nan 8.210 nan 0.000 0.585 127 V N 8.806 128.727 119.914 0.012 0.000 2.383 127 V HA 0.304 4.422 4.120 -0.003 0.000 0.275 127 V C 0.223 176.324 176.094 0.011 0.000 1.036 127 V CA -0.311 61.985 62.300 -0.007 0.000 0.889 127 V CB 1.076 32.874 31.823 -0.041 0.000 0.985 127 V HN 0.432 nan 8.190 nan 0.000 0.459 128 I N 4.718 125.292 120.570 0.006 0.000 2.362 128 I HA 0.692 4.860 4.170 -0.003 0.000 0.289 128 I C 0.377 176.508 176.117 0.023 0.000 0.994 128 I CA -0.330 60.981 61.300 0.018 0.000 1.158 128 I CB 1.655 39.665 38.000 0.018 0.000 1.315 128 I HN 0.646 nan 8.210 nan 0.000 0.451 129 A N 6.604 129.437 122.820 0.022 0.000 2.320 129 A HA 0.857 5.175 4.320 -0.003 0.000 0.334 129 A C -1.162 176.473 177.584 0.085 0.000 1.147 129 A CA -0.525 51.529 52.037 0.029 0.000 0.820 129 A CB 1.562 20.536 19.000 -0.044 0.000 1.218 129 A HN 0.619 nan 8.150 nan 0.000 0.482 130 L N 1.447 122.775 121.223 0.175 0.000 2.376 130 L HA 0.638 4.976 4.340 -0.003 0.000 0.275 130 L C -0.087 176.975 176.870 0.321 0.000 0.987 130 L CA 0.084 55.112 54.840 0.314 0.000 0.828 130 L CB 1.902 44.236 42.059 0.458 0.000 1.249 130 L HN 0.619 nan 8.230 nan 0.000 0.409 131 S N 3.439 119.246 115.700 0.178 0.000 2.433 131 S HA 0.736 5.204 4.470 -0.003 0.000 0.310 131 S C 0.149 174.640 174.600 -0.182 0.000 1.097 131 S CA -0.189 58.006 58.200 -0.008 0.000 1.103 131 S CB 0.832 63.976 63.200 -0.093 0.000 0.992 131 S HN 0.952 nan 8.310 nan 0.000 0.469 132 G N 4.346 112.974 108.800 -0.287 0.000 2.696 132 G HA2 0.256 4.214 3.960 -0.003 0.000 0.329 132 G HA3 0.256 4.214 3.960 -0.003 0.000 0.329 132 G C -0.054 174.580 174.900 -0.443 0.000 0.973 132 G CA -0.602 43.997 45.100 -0.836 0.000 1.257 132 G HN 0.705 nan 8.290 nan 0.000 0.456 133 N N 1.151 119.609 118.700 -0.404 0.000 2.434 133 N HA 0.254 4.993 4.740 -0.003 0.000 0.266 133 N C 0.780 176.209 175.510 -0.134 0.000 1.223 133 N CA -0.418 52.514 53.050 -0.195 0.000 0.972 133 N CB 0.428 38.844 38.487 -0.119 0.000 1.207 133 N HN 0.451 nan 8.380 nan 0.000 0.525 134 K N -0.921 119.426 120.400 -0.089 0.000 3.192 134 K HA -0.202 4.116 4.320 -0.003 0.000 0.278 134 K C 0.285 176.844 176.600 -0.069 0.000 1.164 134 K CA 0.570 56.817 56.287 -0.067 0.000 0.816 134 K CB -2.044 30.440 32.500 -0.026 0.000 1.256 134 K HN 0.530 nan 8.250 nan 0.000 0.497 135 A N 1.502 124.271 122.820 -0.085 0.000 2.125 135 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 135 A C 1.873 179.417 177.584 -0.067 0.000 1.156 135 A CA 1.694 53.691 52.037 -0.066 0.000 0.671 135 A CB -0.257 18.698 19.000 -0.074 0.000 0.794 135 A HN 0.621 nan 8.150 nan 0.000 0.459 136 D N 0.067 120.415 120.400 -0.086 0.000 2.310 136 D HA -0.099 4.539 4.640 -0.003 0.000 0.212 136 D C 1.003 177.267 176.300 -0.061 0.000 0.965 136 D CA 0.589 54.537 54.000 -0.087 0.000 0.879 136 D CB -0.282 40.444 40.800 -0.124 0.000 0.921 136 D HN 0.503 nan 8.370 nan 0.000 0.510 137 L N 0.742 121.937 121.223 -0.046 0.000 2.851 137 L HA 0.340 4.678 4.340 -0.003 0.000 0.237 137 L C 1.992 178.854 176.870 -0.013 0.000 1.257 137 L CA -0.362 54.464 54.840 -0.024 0.000 1.061 137 L CB 0.249 42.301 42.059 -0.012 0.000 1.372 137 L HN -0.052 nan 8.230 nan 0.000 0.493 138 A N 1.123 123.931 122.820 -0.019 0.000 2.125 138 A HA -0.194 4.125 4.320 -0.003 0.000 0.219 138 A C 2.061 179.643 177.584 -0.003 0.000 1.156 138 A CA 1.525 53.558 52.037 -0.008 0.000 0.671 138 A CB -0.486 18.503 19.000 -0.017 0.000 0.794 138 A HN 0.729 nan 8.150 nan 0.000 0.459 139 N N -0.420 118.276 118.700 -0.006 0.000 2.550 139 N HA -0.103 4.636 4.740 -0.003 0.000 0.186 139 N C 0.587 176.100 175.510 0.005 0.000 1.110 139 N CA 0.905 53.953 53.050 -0.002 0.000 0.912 139 N CB -0.109 38.376 38.487 -0.005 0.000 0.968 139 N HN 0.493 nan 8.380 nan 0.000 0.448 140 K N 0.493 120.898 120.400 0.009 0.000 2.592 140 K HA 0.150 4.468 4.320 -0.003 0.000 0.203 140 K C -0.122 176.491 176.600 0.022 0.000 1.070 140 K CA -0.505 55.791 56.287 0.016 0.000 1.062 140 K CB 1.065 33.576 32.500 0.018 0.000 0.814 140 K HN 0.092 nan 8.250 nan 0.000 0.502 141 R N 0.801 121.314 120.500 0.021 0.000 2.583 141 R HA -0.012 4.326 4.340 -0.003 0.000 0.274 141 R C 0.386 176.703 176.300 0.028 0.000 0.998 141 R CA 0.642 56.760 56.100 0.029 0.000 1.081 141 R CB 0.564 30.883 30.300 0.032 0.000 0.940 141 R HN 0.242 nan 8.270 nan 0.000 0.413 142 A N 4.377 127.215 122.820 0.031 0.000 2.312 142 A HA 0.221 4.539 4.320 -0.003 0.000 0.215 142 A C -0.473 177.104 177.584 -0.011 0.000 1.256 142 A CA -0.153 51.897 52.037 0.021 0.000 0.966 142 A CB 0.820 19.843 19.000 0.037 0.000 1.053 142 A HN 0.392 nan 8.150 nan 0.000 0.510 143 V N 1.678 121.571 119.914 -0.035 0.000 2.376 143 V HA 0.237 4.355 4.120 -0.003 0.000 0.287 143 V C -0.878 175.158 176.094 -0.097 0.000 1.015 143 V CA -0.839 61.355 62.300 -0.177 0.000 0.834 143 V CB 1.184 32.760 31.823 -0.413 0.000 1.001 143 V HN 0.479 nan 8.190 nan 0.000 0.428 144 D N 2.558 122.908 120.400 -0.084 0.000 2.458 144 D HA 0.005 4.643 4.640 -0.003 0.000 0.243 144 D C 0.873 177.197 176.300 0.039 0.000 1.146 144 D CA 0.107 54.113 54.000 0.011 0.000 0.877 144 D CB 0.591 41.396 40.800 0.008 0.000 1.176 144 D HN 0.415 nan 8.370 nan 0.000 0.461 145 F N 2.973 122.944 119.950 0.034 0.000 2.069 145 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 145 F C 2.041 177.907 175.800 0.110 0.000 1.113 145 F CA 1.454 59.534 58.000 0.134 0.000 1.214 145 F CB 0.012 39.096 39.000 0.139 0.000 0.978 145 F HN 0.463 nan 8.300 nan 0.000 0.474 146 Q N 0.443 120.362 119.800 0.199 0.000 2.124 146 Q HA -0.252 4.087 4.340 -0.003 0.000 0.202 146 Q C 2.232 178.197 176.000 -0.059 0.000 0.977 146 Q CA 1.859 57.706 55.803 0.073 0.000 0.850 146 Q CB -0.717 28.107 28.738 0.144 0.000 0.901 146 Q HN 0.676 nan 8.270 nan 0.000 0.429 147 E N 0.150 120.319 120.200 -0.051 0.000 2.077 147 E HA -0.151 4.198 4.350 -0.003 0.000 0.193 147 E C 1.815 178.362 176.600 -0.088 0.000 0.989 147 E CA 1.025 57.399 56.400 -0.043 0.000 0.800 147 E CB 0.040 29.725 29.700 -0.025 0.000 0.746 147 E HN 0.287 nan 8.360 nan 0.000 0.452 148 A N 0.652 123.302 122.820 -0.284 0.000 1.930 148 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 148 A C 2.116 179.279 177.584 -0.702 0.000 1.175 148 A CA 1.621 53.378 52.037 -0.465 0.000 0.627 148 A CB -0.577 17.949 19.000 -0.789 0.000 0.815 148 A HN 0.308 nan 8.150 nan 0.000 0.443 149 Q N 0.347 119.712 119.800 -0.726 0.000 2.084 149 Q HA -0.116 4.223 4.340 -0.003 0.000 0.202 149 Q C 2.173 178.050 176.000 -0.206 0.000 0.978 149 Q CA 2.326 57.855 55.803 -0.455 0.000 0.844 149 Q CB -0.477 28.094 28.738 -0.279 0.000 0.898 149 Q HN 0.539 nan 8.270 nan 0.000 0.426 150 S N -0.615 115.008 115.700 -0.129 0.000 2.368 150 S HA -0.149 4.319 4.470 -0.003 0.000 0.225 150 S C 1.518 176.085 174.600 -0.055 0.000 1.030 150 S CA 1.106 59.272 58.200 -0.056 0.000 0.999 150 S CB -0.630 62.561 63.200 -0.016 0.000 0.844 150 S HN 0.620 nan 8.310 nan 0.000 0.459 151 Y N 2.531 122.753 120.300 -0.130 0.000 2.128 151 Y HA -0.158 4.393 4.550 0.001 0.000 0.284 151 Y C 2.354 178.180 175.900 -0.123 0.000 1.154 151 Y CA 1.096 59.126 58.100 -0.116 0.000 1.149 151 Y CB -0.853 37.548 38.460 -0.098 0.000 0.976 151 Y HN 0.193 nan 8.280 nan 0.000 0.505 152 A N 0.263 122.895 122.820 -0.313 0.000 1.902 152 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 152 A C 1.946 179.392 177.584 -0.230 0.000 1.181 152 A CA 1.946 53.799 52.037 -0.306 0.000 0.623 152 A CB -0.892 18.035 19.000 -0.123 0.000 0.818 152 A HN 0.551 nan 8.150 nan 0.000 0.443 153 D N 0.413 120.722 120.400 -0.152 0.000 2.097 153 D HA -0.125 4.513 4.640 -0.003 0.000 0.195 153 D C 1.231 177.454 176.300 -0.129 0.000 0.989 153 D CA 1.463 55.404 54.000 -0.098 0.000 0.827 153 D CB -0.458 40.308 40.800 -0.055 0.000 0.966 153 D HN 0.383 nan 8.370 nan 0.000 0.456 154 D N 0.048 120.348 120.400 -0.166 0.000 2.264 154 D HA -0.075 4.564 4.640 -0.003 0.000 0.208 154 D C 0.783 176.963 176.300 -0.200 0.000 0.966 154 D CA 0.701 54.607 54.000 -0.156 0.000 0.864 154 D CB -0.354 40.366 40.800 -0.135 0.000 0.933 154 D HN 0.235 nan 8.370 nan 0.000 0.499 155 N N -0.618 117.896 118.700 -0.310 0.000 2.238 155 N HA 0.076 4.814 4.740 -0.003 0.000 0.222 155 N C -0.639 174.757 175.510 -0.190 0.000 1.133 155 N CA -0.021 52.855 53.050 -0.290 0.000 0.854 155 N CB 0.697 38.889 38.487 -0.491 0.000 1.041 155 N HN -0.265 nan 8.380 nan 0.000 0.510 156 S N 0.441 116.055 115.700 -0.143 0.000 3.631 156 S HA -0.164 4.304 4.470 -0.003 0.000 0.366 156 S C -0.371 174.187 174.600 -0.069 0.000 0.993 156 S CA 0.436 58.584 58.200 -0.086 0.000 1.167 156 S CB -1.625 61.537 63.200 -0.064 0.000 0.909 156 S HN 0.323 nan 8.310 nan 0.000 0.478 157 L N 0.449 121.627 121.223 -0.075 0.000 2.346 157 L HA 0.622 4.960 4.340 -0.003 0.000 0.274 157 L C 0.318 177.212 176.870 0.040 0.000 1.007 157 L CA -0.772 54.057 54.840 -0.018 0.000 0.818 157 L CB 1.466 43.516 42.059 -0.016 0.000 1.284 157 L HN 0.266 nan 8.230 nan 0.000 0.424 158 L N 3.242 124.498 121.223 0.056 0.000 2.363 158 L HA 0.324 4.663 4.340 -0.003 0.000 0.286 158 L C -0.929 176.027 176.870 0.145 0.000 1.106 158 L CA -0.193 54.689 54.840 0.069 0.000 0.859 158 L CB 0.259 42.329 42.059 0.019 0.000 1.223 158 L HN 0.436 nan 8.230 nan 0.000 0.446 159 F N 6.726 126.677 119.950 0.001 0.000 2.421 159 F HA 0.690 5.215 4.527 -0.005 0.000 0.337 159 F C -0.644 175.171 175.800 0.025 0.000 1.105 159 F CA -0.833 57.178 58.000 0.018 0.000 1.049 159 F CB 1.263 40.266 39.000 0.006 0.000 1.139 159 F HN 0.344 nan 8.300 nan 0.000 0.479 160 M N 4.656 123.817 119.600 -0.731 0.000 2.413 160 M HA 0.257 4.735 4.480 -0.003 0.000 0.287 160 M C -1.116 174.723 176.300 -0.768 0.000 1.186 160 M CA -0.667 54.195 55.300 -0.730 0.000 0.927 160 M CB 2.758 35.179 32.600 -0.298 0.000 1.715 160 M HN 0.524 nan 8.290 nan 0.000 0.478 161 E N 1.787 121.662 120.200 -0.543 0.000 2.301 161 E HA 0.478 4.826 4.350 -0.003 0.000 0.275 161 E C -0.473 176.013 176.600 -0.191 0.000 1.030 161 E CA -0.066 56.177 56.400 -0.261 0.000 0.852 161 E CB 1.588 31.272 29.700 -0.027 0.000 1.060 161 E HN 0.671 nan 8.360 nan 0.000 0.401 162 T N -1.117 113.338 114.554 -0.165 0.000 2.865 162 T HA 0.528 4.876 4.350 -0.003 0.000 0.294 162 T C -0.543 174.088 174.700 -0.115 0.000 1.119 162 T CA -0.937 61.086 62.100 -0.128 0.000 1.007 162 T CB 1.817 70.615 68.868 -0.116 0.000 1.225 162 T HN 0.218 nan 8.240 nan 0.000 0.515 163 S N -0.410 115.226 115.700 -0.107 0.000 2.775 163 S HA 0.589 5.057 4.470 -0.003 0.000 0.277 163 S C 1.041 175.555 174.600 -0.145 0.000 1.156 163 S CA -0.143 57.977 58.200 -0.135 0.000 1.081 163 S CB 0.549 63.653 63.200 -0.159 0.000 1.054 163 S HN 1.141 nan 8.310 nan 0.000 0.482 164 A N 4.829 127.579 122.820 -0.116 0.000 1.969 164 A HA -0.014 4.304 4.320 -0.003 0.000 0.218 164 A C 1.978 179.355 177.584 -0.345 0.000 1.169 164 A CA 1.576 53.575 52.037 -0.063 0.000 0.635 164 A CB -0.405 18.674 19.000 0.131 0.000 0.810 164 A HN 0.805 nan 8.150 nan 0.000 0.445 165 K N -0.347 119.586 120.400 -0.778 0.000 2.057 165 K HA -0.144 4.175 4.320 -0.003 0.000 0.206 165 K C 1.963 178.163 176.600 -0.667 0.000 1.050 165 K CA 1.955 57.361 56.287 -1.468 0.000 0.935 165 K CB -0.191 31.575 32.500 -1.224 0.000 0.715 165 K HN 0.598 nan 8.250 nan 0.000 0.439 166 T N -3.034 111.293 114.554 -0.379 0.000 3.037 166 T HA 0.063 4.411 4.350 -0.003 0.000 0.251 166 T C 0.961 175.573 174.700 -0.147 0.000 1.079 166 T CA 0.764 62.730 62.100 -0.223 0.000 1.067 166 T CB 0.089 68.857 68.868 -0.167 0.000 0.948 166 T HN 0.387 nan 8.240 nan 0.000 0.496 167 S N -0.180 115.438 115.700 -0.137 0.000 2.541 167 S HA -0.219 4.249 4.470 -0.003 0.000 0.262 167 S C 0.196 174.762 174.600 -0.057 0.000 1.321 167 S CA 0.488 58.645 58.200 -0.071 0.000 1.243 167 S CB -2.712 60.459 63.200 -0.049 0.000 1.531 167 S HN 0.778 nan 8.310 nan 0.000 0.656 168 M N 2.574 122.126 119.600 -0.080 0.000 2.338 168 M HA 0.147 4.625 4.480 -0.003 0.000 0.360 168 M C 0.641 176.903 176.300 -0.063 0.000 1.547 168 M CA 1.446 56.703 55.300 -0.072 0.000 1.001 168 M CB -0.379 32.167 32.600 -0.089 0.000 2.008 168 M HN 0.428 nan 8.290 nan 0.000 0.464 169 N N 1.967 120.638 118.700 -0.048 0.000 2.732 169 N HA -0.192 4.547 4.740 -0.003 0.000 0.250 169 N C 0.508 176.005 175.510 -0.021 0.000 1.097 169 N CA 1.026 54.049 53.050 -0.045 0.000 0.812 169 N CB -1.533 36.904 38.487 -0.083 0.000 1.148 169 N HN 0.563 nan 8.380 nan 0.000 0.572 170 V N 0.452 120.375 119.914 0.016 0.000 2.244 170 V HA -0.192 3.926 4.120 -0.003 0.000 0.244 170 V C 2.210 178.402 176.094 0.163 0.000 1.042 170 V CA 2.309 64.664 62.300 0.092 0.000 1.006 170 V CB -0.478 31.409 31.823 0.106 0.000 0.641 170 V HN 0.443 nan 8.190 nan 0.000 0.446 171 N N 0.117 118.907 118.700 0.150 0.000 2.166 171 N HA -0.186 4.552 4.740 -0.003 0.000 0.186 171 N C 1.684 177.267 175.510 0.122 0.000 1.019 171 N CA 1.429 54.599 53.050 0.200 0.000 0.856 171 N CB -0.081 38.509 38.487 0.173 0.000 0.993 171 N HN 0.478 nan 8.380 nan 0.000 0.426 172 E N 0.327 120.566 120.200 0.066 0.000 2.085 172 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 172 E C 1.919 178.521 176.600 0.002 0.000 0.994 172 E CA 0.848 57.268 56.400 0.033 0.000 0.801 172 E CB -0.244 29.457 29.700 0.002 0.000 0.743 172 E HN 0.473 nan 8.360 nan 0.000 0.453 173 I N -0.508 120.032 120.570 -0.050 0.000 2.315 173 I HA -0.239 3.929 4.170 -0.003 0.000 0.248 173 I C 1.406 177.414 176.117 -0.182 0.000 1.117 173 I CA 0.966 62.181 61.300 -0.142 0.000 1.404 173 I CB 0.061 37.920 38.000 -0.234 0.000 1.071 173 I HN 0.055 nan 8.210 nan 0.000 0.419 174 F N -0.008 119.782 119.950 -0.266 0.000 2.146 174 F HA -0.239 4.287 4.527 -0.002 0.000 0.298 174 F C 2.415 178.240 175.800 0.041 0.000 1.096 174 F CA 1.240 59.044 58.000 -0.328 0.000 1.275 174 F CB -0.438 37.747 39.000 -1.357 0.000 1.008 174 F HN 0.034 nan 8.300 nan 0.000 0.480 175 M N -0.291 119.438 119.600 0.215 0.000 2.175 175 M HA -0.085 4.393 4.480 -0.003 0.000 0.264 175 M C 2.513 178.903 176.300 0.149 0.000 1.063 175 M CA 1.461 56.914 55.300 0.255 0.000 1.119 175 M CB -1.752 30.965 32.600 0.193 0.000 1.377 175 M HN 0.180 nan 8.290 nan 0.000 0.415 176 A N 0.425 123.290 122.820 0.075 0.000 1.933 176 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 176 A C 2.272 179.860 177.584 0.007 0.000 1.175 176 A CA 1.237 53.291 52.037 0.028 0.000 0.628 176 A CB -0.773 18.227 19.000 0.000 0.000 0.814 176 A HN 0.439 nan 8.150 nan 0.000 0.444 177 I N -0.348 120.232 120.570 0.016 0.000 2.202 177 I HA -0.265 3.903 4.170 -0.003 0.000 0.242 177 I C 2.994 179.031 176.117 -0.133 0.000 1.091 177 I CA 1.038 62.319 61.300 -0.032 0.000 1.368 177 I CB -0.357 37.662 38.000 0.031 0.000 1.058 177 I HN 0.351 nan 8.210 nan 0.000 0.410 178 A N 0.814 123.601 122.820 -0.055 0.000 1.940 178 A HA -0.245 4.074 4.320 -0.003 0.000 0.219 178 A C 2.276 179.763 177.584 -0.162 0.000 1.176 178 A CA 1.717 53.618 52.037 -0.228 0.000 0.631 178 A CB -0.506 18.531 19.000 0.063 0.000 0.814 178 A HN 0.350 nan 8.150 nan 0.000 0.446 179 K N -0.617 119.752 120.400 -0.051 0.000 2.209 179 K HA -0.071 4.247 4.320 -0.003 0.000 0.204 179 K C 1.003 177.562 176.600 -0.069 0.000 1.048 179 K CA 1.029 57.292 56.287 -0.039 0.000 0.940 179 K CB -0.017 32.482 32.500 -0.002 0.000 0.729 179 K HN 0.168 nan 8.250 nan 0.000 0.451 180 K N 0.625 120.969 120.400 -0.094 0.000 2.417 180 K HA 0.197 4.516 4.320 -0.003 0.000 0.196 180 K C 0.559 177.081 176.600 -0.129 0.000 1.023 180 K CA 0.176 56.408 56.287 -0.091 0.000 1.122 180 K CB 0.140 32.597 32.500 -0.070 0.000 0.850 180 K HN 0.099 nan 8.250 nan 0.000 0.521 181 L N 0.000 121.105 121.223 -0.196 0.000 2.949 181 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 181 L CA 0.000 54.703 54.840 -0.228 0.000 0.813 181 L CB 0.000 41.785 42.059 -0.456 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502