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 2zx2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AISITcEGSD ALLQcDGAKI HIKRANYGRR QHDVcSIGRP DNQLTDTNcL DATA SEQUENCE SQSSTSKMAE RcGGKSEcIV PASNFVFGDP cVGTYKYLDT KYScVQQQET DATA SEQUENCE ISSIIcEGSD SQLLcDRGEI RIQRANYGRR QHDVcSIGRP HQQLKNTNcL DATA SEQUENCE SQSTTSKMAE RcDGKRQcIV KVSNSVFGDP cVGTYKYLDV AYTcD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.362 177.584 -0.370 0.000 1.274 1 A CA 0.000 51.748 52.037 -0.483 0.000 0.836 1 A CB 0.000 18.543 19.000 -0.762 0.000 0.831 2 I N 1.436 121.930 120.570 -0.127 0.000 2.433 2 I HA 0.649 4.821 4.170 0.003 0.000 0.292 2 I C 0.337 176.514 176.117 0.100 0.000 1.001 2 I CA -0.361 60.947 61.300 0.013 0.000 1.119 2 I CB 1.638 39.643 38.000 0.008 0.000 1.289 2 I HN 0.665 nan 8.210 nan 0.000 0.438 3 S N 7.236 123.037 115.700 0.169 0.000 2.552 3 S HA 0.675 5.147 4.470 0.003 0.000 0.314 3 S C -0.945 173.726 174.600 0.118 0.000 1.099 3 S CA -0.584 57.715 58.200 0.164 0.000 1.070 3 S CB 0.745 64.074 63.200 0.215 0.000 0.998 3 S HN 0.347 nan 8.310 nan 0.000 0.474 4 I N 4.677 125.300 120.570 0.088 0.000 2.389 4 I HA 0.386 4.558 4.170 0.003 0.000 0.288 4 I C -0.221 175.944 176.117 0.080 0.000 0.999 4 I CA -0.329 61.017 61.300 0.076 0.000 1.129 4 I CB 1.257 39.267 38.000 0.017 0.000 1.288 4 I HN 0.571 nan 8.210 nan 0.000 0.444 5 T N 4.860 119.482 114.554 0.113 0.000 2.881 5 T HA 0.342 4.693 4.350 0.003 0.000 0.291 5 T C -0.108 174.675 174.700 0.139 0.000 0.990 5 T CA -0.311 61.858 62.100 0.114 0.000 0.976 5 T CB 1.220 70.158 68.868 0.118 0.000 0.970 5 T HN 0.529 nan 8.240 nan 0.000 0.438 6 c N 2.582 121.256 118.600 0.124 0.000 2.605 6 c HA 0.287 4.859 4.570 0.003 0.000 0.404 6 c C 1.279 175.423 174.090 0.089 0.000 1.284 6 c CA -0.768 55.637 56.329 0.128 0.000 2.199 6 c CB -0.377 42.265 42.510 0.220 0.000 2.647 6 c HN 0.903 nan 8.230 nan 0.000 0.604 7 E N 0.540 120.670 120.200 -0.117 0.000 2.558 7 E HA 0.282 4.634 4.350 0.003 0.000 0.255 7 E C 1.204 177.882 176.600 0.129 0.000 0.968 7 E CA 1.121 57.493 56.400 -0.046 0.000 0.939 7 E CB -0.081 29.407 29.700 -0.352 0.000 0.921 7 E HN 1.041 nan 8.360 nan 0.000 0.477 8 G N 2.806 111.693 108.800 0.145 0.000 2.218 8 G HA2 -0.254 3.708 3.960 0.003 0.000 0.216 8 G HA3 -0.254 3.708 3.960 0.003 0.000 0.216 8 G C 0.297 175.262 174.900 0.108 0.000 0.994 8 G CA 0.194 45.377 45.100 0.137 0.000 0.637 8 G HN 0.678 nan 8.290 nan 0.000 0.505 9 S N -0.294 115.473 115.700 0.112 0.000 2.748 9 S HA 0.689 5.160 4.470 0.003 0.000 0.299 9 S C -1.190 173.458 174.600 0.081 0.000 1.119 9 S CA -0.217 58.036 58.200 0.088 0.000 0.997 9 S CB 1.324 64.579 63.200 0.092 0.000 1.223 9 S HN 0.216 nan 8.310 nan 0.000 0.541 10 D N 0.826 121.266 120.400 0.067 0.000 2.481 10 D HA 0.577 5.219 4.640 0.003 0.000 0.244 10 D C -0.836 175.501 176.300 0.063 0.000 1.057 10 D CA -0.236 53.799 54.000 0.060 0.000 0.848 10 D CB 1.843 42.665 40.800 0.037 0.000 1.388 10 D HN 0.615 nan 8.370 nan 0.000 0.475 11 A N 1.482 124.341 122.820 0.065 0.000 2.309 11 A HA 0.521 4.842 4.320 0.003 0.000 0.298 11 A C -0.753 176.846 177.584 0.026 0.000 1.165 11 A CA -0.438 51.634 52.037 0.058 0.000 0.821 11 A CB 0.505 19.548 19.000 0.071 0.000 1.102 11 A HN 0.383 nan 8.150 nan 0.000 0.500 12 L N 3.676 124.914 121.223 0.025 0.000 2.345 12 L HA 0.591 4.932 4.340 0.003 0.000 0.274 12 L C -1.551 175.313 176.870 -0.010 0.000 0.999 12 L CA -0.296 54.547 54.840 0.006 0.000 0.849 12 L CB 1.001 43.076 42.059 0.027 0.000 1.220 12 L HN 0.509 nan 8.230 nan 0.000 0.422 13 L N 4.770 125.926 121.223 -0.112 0.000 2.295 13 L HA 0.619 4.961 4.340 0.003 0.000 0.285 13 L C -0.185 176.611 176.870 -0.123 0.000 1.035 13 L CA 0.082 54.751 54.840 -0.286 0.000 0.806 13 L CB 1.638 43.261 42.059 -0.726 0.000 1.214 13 L HN 0.592 nan 8.230 nan 0.000 0.426 14 Q N 2.301 122.135 119.800 0.056 0.000 2.331 14 Q HA 0.603 4.945 4.340 0.003 0.000 0.272 14 Q C -1.565 174.547 176.000 0.187 0.000 1.062 14 Q CA -0.498 55.364 55.803 0.098 0.000 0.806 14 Q CB 2.669 31.459 28.738 0.088 0.000 1.312 14 Q HN 0.581 nan 8.270 nan 0.000 0.431 15 c N 1.957 120.631 118.600 0.123 0.000 2.547 15 c HA 0.222 4.793 4.570 0.003 0.000 0.327 15 c C -0.574 173.561 174.090 0.074 0.000 1.076 15 c CA -0.933 55.470 56.329 0.124 0.000 1.390 15 c CB 0.427 43.019 42.510 0.136 0.000 1.918 15 c HN 0.775 nan 8.230 nan 0.000 0.438 16 D N 1.691 122.129 120.400 0.063 0.000 2.349 16 D HA 0.396 5.038 4.640 0.003 0.000 0.266 16 D C 1.327 177.651 176.300 0.039 0.000 1.293 16 D CA 1.900 55.927 54.000 0.045 0.000 0.926 16 D CB 0.267 41.090 40.800 0.039 0.000 1.090 16 D HN 1.020 nan 8.370 nan 0.000 0.502 17 G N 2.468 111.289 108.800 0.035 0.000 2.153 17 G HA2 -0.017 3.945 3.960 0.003 0.000 0.252 17 G HA3 -0.017 3.945 3.960 0.003 0.000 0.252 17 G C 0.339 175.259 174.900 0.033 0.000 0.994 17 G CA 0.434 45.552 45.100 0.031 0.000 0.698 17 G HN 0.953 nan 8.290 nan 0.000 0.521 18 A N -1.185 121.660 122.820 0.042 0.000 2.524 18 A HA 0.911 5.233 4.320 0.003 0.000 0.289 18 A C -0.356 177.261 177.584 0.055 0.000 1.248 18 A CA -0.570 51.495 52.037 0.047 0.000 0.712 18 A CB 1.184 20.216 19.000 0.053 0.000 1.312 18 A HN 0.356 nan 8.150 nan 0.000 0.441 19 K N 0.403 120.840 120.400 0.063 0.000 2.259 19 K HA 0.589 4.910 4.320 0.003 0.000 0.252 19 K C -1.116 175.547 176.600 0.105 0.000 0.936 19 K CA -0.406 55.921 56.287 0.068 0.000 0.810 19 K CB 2.060 34.593 32.500 0.056 0.000 1.143 19 K HN 0.561 nan 8.250 nan 0.000 0.427 20 I N 2.374 123.001 120.570 0.095 0.000 2.648 20 I HA -0.023 4.149 4.170 0.003 0.000 0.284 20 I C 0.052 176.268 176.117 0.164 0.000 1.153 20 I CA 0.194 61.570 61.300 0.127 0.000 1.426 20 I CB 0.133 38.127 38.000 -0.010 0.000 1.381 20 I HN 0.568 nan 8.210 nan 0.000 0.571 21 H N 6.852 125.997 119.070 0.125 0.000 2.727 21 H HA 0.432 4.989 4.556 0.003 0.000 0.330 21 H C -0.941 174.465 175.328 0.131 0.000 0.986 21 H CA -0.754 55.351 56.048 0.095 0.000 1.251 21 H CB 0.851 30.658 29.762 0.075 0.000 1.493 21 H HN 0.323 nan 8.280 nan 0.000 0.515 22 I N 5.834 126.142 120.570 -0.437 0.000 2.416 22 I HA 0.072 4.243 4.170 0.003 0.000 0.288 22 I C 1.021 176.868 176.117 -0.451 0.000 1.051 22 I CA 0.141 61.274 61.300 -0.278 0.000 1.375 22 I CB 1.254 39.164 38.000 -0.149 0.000 1.407 22 I HN 0.826 nan 8.210 nan 0.000 0.516 23 K N 5.860 126.170 120.400 -0.149 0.000 2.214 23 K HA 0.137 4.459 4.320 0.003 0.000 0.201 23 K C 0.171 176.765 176.600 -0.010 0.000 1.049 23 K CA 0.506 56.769 56.287 -0.039 0.000 0.978 23 K CB 0.509 33.049 32.500 0.067 0.000 0.842 23 K HN 0.624 nan 8.250 nan 0.000 0.474 24 R N -0.691 119.811 120.500 0.004 0.000 2.663 24 R HA 0.700 5.042 4.340 0.003 0.000 0.267 24 R C -1.898 174.413 176.300 0.018 0.000 1.038 24 R CA -1.028 55.078 56.100 0.011 0.000 0.886 24 R CB 1.698 32.009 30.300 0.019 0.000 1.249 24 R HN -0.026 nan 8.270 nan 0.000 0.463 25 A N 1.520 124.343 122.820 0.005 0.000 2.566 25 A HA 0.647 4.969 4.320 0.003 0.000 0.297 25 A C -1.821 175.734 177.584 -0.049 0.000 1.059 25 A CA -0.769 51.264 52.037 -0.006 0.000 0.691 25 A CB 2.206 21.215 19.000 0.014 0.000 1.282 25 A HN 0.784 nan 8.150 nan 0.000 0.401 26 N N 0.155 118.796 118.700 -0.097 0.000 2.478 26 N HA 0.469 5.210 4.740 0.003 0.000 0.291 26 N C -1.952 173.399 175.510 -0.267 0.000 1.090 26 N CA -0.234 52.720 53.050 -0.160 0.000 0.911 26 N CB 1.253 39.655 38.487 -0.141 0.000 1.546 26 N HN 0.641 nan 8.380 nan 0.000 0.500 27 Y N 3.711 123.708 120.300 -0.505 0.000 2.353 27 Y HA 0.725 5.276 4.550 0.003 0.000 0.340 27 Y C 0.515 176.153 175.900 -0.437 0.000 0.972 27 Y CA 0.481 58.211 58.100 -0.617 0.000 1.157 27 Y CB 0.370 38.222 38.460 -1.013 0.000 1.157 27 Y HN 0.725 nan 8.280 nan 0.000 0.495 28 G N 5.093 113.323 108.800 -0.950 0.000 2.564 28 G HA2 0.221 4.182 3.960 0.003 0.000 0.139 28 G HA3 0.221 4.182 3.960 0.003 0.000 0.139 28 G C -1.723 172.647 174.900 -0.884 0.000 1.147 28 G CA -0.993 43.633 45.100 -0.790 0.000 1.031 28 G HN 0.653 nan 8.290 nan 0.000 0.482 29 R N 0.040 120.187 120.500 -0.588 0.000 2.515 29 R HA 0.652 4.994 4.340 0.003 0.000 0.278 29 R C -0.115 176.085 176.300 -0.167 0.000 1.107 29 R CA -0.569 55.273 56.100 -0.429 0.000 0.945 29 R CB 1.290 31.485 30.300 -0.175 0.000 1.219 29 R HN 0.536 nan 8.270 nan 0.000 0.434 30 R N 1.785 122.283 120.500 -0.004 0.000 2.521 30 R HA 0.225 4.566 4.340 0.003 0.000 0.289 30 R C -0.290 176.073 176.300 0.105 0.000 0.936 30 R CA -0.015 56.111 56.100 0.043 0.000 1.089 30 R CB 1.360 31.679 30.300 0.031 0.000 1.348 30 R HN 0.546 nan 8.270 nan 0.000 0.536 31 Q N -1.363 118.544 119.800 0.178 0.000 2.456 31 Q HA 0.187 4.529 4.340 0.003 0.000 0.284 31 Q C -0.465 175.625 176.000 0.151 0.000 1.061 31 Q CA -0.518 55.369 55.803 0.141 0.000 0.799 31 Q CB 2.280 31.079 28.738 0.102 0.000 1.445 31 Q HN 0.069 nan 8.270 nan 0.000 0.411 32 H N 0.900 120.000 119.070 0.049 0.000 2.372 32 H HA -0.065 4.493 4.556 0.003 0.000 0.301 32 H C 0.742 176.085 175.328 0.025 0.000 1.065 32 H CA 2.108 58.181 56.048 0.043 0.000 1.364 32 H CB 0.639 30.416 29.762 0.025 0.000 1.406 32 H HN 0.619 nan 8.280 nan 0.000 0.521 33 D N 0.246 120.724 120.400 0.129 0.000 2.183 33 D HA -0.046 4.595 4.640 0.003 0.000 0.203 33 D C 0.314 176.570 176.300 -0.074 0.000 0.969 33 D CA 0.419 54.452 54.000 0.053 0.000 0.842 33 D CB -0.195 40.647 40.800 0.070 0.000 0.957 33 D HN 0.126 nan 8.370 nan 0.000 0.484 34 V N 1.518 121.332 119.914 -0.167 0.000 2.540 34 V HA -0.081 4.040 4.120 0.003 0.000 0.297 34 V C 1.057 176.944 176.094 -0.344 0.000 1.024 34 V CA -0.309 61.767 62.300 -0.373 0.000 1.105 34 V CB 0.315 31.678 31.823 -0.767 0.000 0.938 34 V HN 0.403 nan 8.190 nan 0.000 0.482 35 c N 4.064 122.539 118.600 -0.207 0.000 4.167 35 c HA -0.159 4.413 4.570 0.003 0.000 0.302 35 c C 1.899 176.050 174.090 0.101 0.000 1.384 35 c CA 0.925 57.256 56.329 0.003 0.000 2.041 35 c CB -2.642 39.915 42.510 0.078 0.000 1.303 35 c HN 1.179 nan 8.230 nan 0.000 0.718 36 S N -1.525 114.170 115.700 -0.009 0.000 2.502 36 S HA 0.197 4.668 4.470 0.003 0.000 0.215 36 S C 0.468 175.030 174.600 -0.063 0.000 1.009 36 S CA 0.077 58.247 58.200 -0.050 0.000 0.908 36 S CB 0.073 63.204 63.200 -0.115 0.000 0.801 36 S HN 0.715 nan 8.310 nan 0.000 0.505 37 I N 3.689 124.233 120.570 -0.044 0.000 2.821 37 I HA 0.354 4.525 4.170 0.003 0.000 0.294 37 I C 1.347 177.409 176.117 -0.092 0.000 1.210 37 I CA 1.287 62.558 61.300 -0.049 0.000 1.430 37 I CB -0.393 37.591 38.000 -0.028 0.000 1.356 37 I HN 0.585 nan 8.210 nan 0.000 0.563 38 G N 5.705 114.456 108.800 -0.081 0.000 2.155 38 G HA2 -0.242 3.720 3.960 0.003 0.000 0.257 38 G HA3 -0.242 3.720 3.960 0.003 0.000 0.257 38 G C 0.261 175.076 174.900 -0.142 0.000 0.983 38 G CA 0.052 45.094 45.100 -0.098 0.000 0.676 38 G HN 0.638 nan 8.290 nan 0.000 0.528 39 R N -0.001 120.407 120.500 -0.154 0.000 2.589 39 R HA 0.545 4.887 4.340 0.003 0.000 0.293 39 R C -2.498 173.750 176.300 -0.087 0.000 0.963 39 R CA -2.372 53.624 56.100 -0.173 0.000 0.905 39 R CB 0.403 30.557 30.300 -0.242 0.000 1.144 39 R HN 0.069 nan 8.270 nan 0.000 0.459 40 P HA 0.001 nan 4.420 nan 0.000 0.266 40 P C 0.454 177.751 177.300 -0.006 0.000 1.195 40 P CA -0.062 63.023 63.100 -0.024 0.000 0.768 40 P CB 0.627 32.317 31.700 -0.017 0.000 0.838 41 D N 2.212 122.626 120.400 0.023 0.000 2.149 41 D HA -0.194 4.447 4.640 0.003 0.000 0.198 41 D C 1.319 177.654 176.300 0.060 0.000 0.990 41 D CA 1.415 55.454 54.000 0.065 0.000 0.839 41 D CB -0.300 40.556 40.800 0.092 0.000 0.948 41 D HN 0.369 nan 8.370 nan 0.000 0.460 42 N N 0.241 118.964 118.700 0.039 0.000 2.573 42 N HA -0.145 4.596 4.740 0.003 0.000 0.187 42 N C 1.031 176.560 175.510 0.032 0.000 1.107 42 N CA 0.624 53.696 53.050 0.037 0.000 0.918 42 N CB -0.537 37.967 38.487 0.027 0.000 0.966 42 N HN 0.376 nan 8.380 nan 0.000 0.448 43 Q N -0.348 119.468 119.800 0.026 0.000 2.360 43 Q HA 0.307 4.649 4.340 0.003 0.000 0.202 43 Q C 0.791 176.813 176.000 0.037 0.000 0.915 43 Q CA 0.124 55.951 55.803 0.040 0.000 0.943 43 Q CB 0.391 29.160 28.738 0.053 0.000 1.064 43 Q HN 0.403 nan 8.270 nan 0.000 0.511 44 L N -0.968 120.256 121.223 0.002 0.000 2.966 44 L HA 0.120 4.462 4.340 0.003 0.000 0.262 44 L C 1.951 178.837 176.870 0.026 0.000 1.165 44 L CA 0.233 55.038 54.840 -0.059 0.000 0.978 44 L CB 0.309 42.178 42.059 -0.317 0.000 1.337 44 L HN 0.169 nan 8.230 nan 0.000 0.563 45 T N -3.824 110.770 114.554 0.066 0.000 2.857 45 T HA -0.127 4.224 4.350 0.003 0.000 0.266 45 T C 0.929 175.666 174.700 0.061 0.000 1.048 45 T CA 0.570 62.725 62.100 0.092 0.000 1.139 45 T CB -0.211 68.697 68.868 0.066 0.000 0.874 45 T HN 0.070 nan 8.240 nan 0.000 0.455 46 D N 2.952 123.370 120.400 0.030 0.000 2.383 46 D HA 0.133 4.775 4.640 0.003 0.000 0.245 46 D C 1.027 177.328 176.300 0.002 0.000 1.263 46 D CA 0.159 54.163 54.000 0.008 0.000 0.936 46 D CB 0.720 41.512 40.800 -0.013 0.000 1.053 46 D HN 0.505 nan 8.370 nan 0.000 0.507 47 T N 0.004 114.569 114.554 0.018 0.000 3.145 47 T HA 0.147 4.498 4.350 0.003 0.000 0.255 47 T C 0.624 175.321 174.700 -0.004 0.000 1.039 47 T CA -0.434 61.679 62.100 0.021 0.000 0.928 47 T CB 0.000 68.902 68.868 0.056 0.000 1.029 47 T HN 0.145 nan 8.240 nan 0.000 0.554 48 N N 0.789 119.477 118.700 -0.019 0.000 2.282 48 N HA 0.164 4.906 4.740 0.003 0.000 0.240 48 N C -0.503 174.977 175.510 -0.051 0.000 1.182 48 N CA -0.260 52.773 53.050 -0.028 0.000 0.874 48 N CB 0.605 39.083 38.487 -0.015 0.000 1.126 48 N HN 0.391 nan 8.380 nan 0.000 0.516 49 c N 2.040 120.591 118.600 -0.082 0.000 2.210 49 c HA 0.430 5.001 4.570 0.003 0.000 0.377 49 c C 0.003 174.004 174.090 -0.149 0.000 1.037 49 c CA -0.639 55.620 56.329 -0.117 0.000 1.405 49 c CB -2.138 40.278 42.510 -0.157 0.000 1.802 49 c HN 0.200 nan 8.230 nan 0.000 0.495 50 L N 5.390 126.551 121.223 -0.103 0.000 2.305 50 L HA 0.524 4.865 4.340 0.003 0.000 0.284 50 L C 0.088 176.915 176.870 -0.073 0.000 1.013 50 L CA 0.506 55.288 54.840 -0.096 0.000 0.819 50 L CB 1.705 43.727 42.059 -0.062 0.000 1.227 50 L HN 0.536 nan 8.230 nan 0.000 0.417 51 S N 3.505 119.158 115.700 -0.078 0.000 2.461 51 S HA 0.286 4.758 4.470 0.003 0.000 0.322 51 S C 0.699 175.289 174.600 -0.017 0.000 1.063 51 S CA -0.572 57.609 58.200 -0.032 0.000 1.120 51 S CB 0.631 63.828 63.200 -0.005 0.000 0.968 51 S HN 0.739 nan 8.310 nan 0.000 0.467 52 Q N 2.483 122.280 119.800 -0.006 0.000 2.291 52 Q HA -0.051 4.291 4.340 0.003 0.000 0.205 52 Q C 1.943 177.953 176.000 0.015 0.000 0.970 52 Q CA 1.287 57.091 55.803 0.001 0.000 0.876 52 Q CB -0.227 28.511 28.738 0.000 0.000 0.935 52 Q HN 0.871 nan 8.270 nan 0.000 0.455 53 S N -1.119 114.600 115.700 0.031 0.000 2.558 53 S HA 0.073 4.545 4.470 0.003 0.000 0.217 53 S C 1.930 176.583 174.600 0.088 0.000 0.975 53 S CA 0.278 58.507 58.200 0.048 0.000 0.912 53 S CB 0.194 63.422 63.200 0.045 0.000 0.776 53 S HN 0.073 nan 8.310 nan 0.000 0.526 54 S N 2.325 118.083 115.700 0.097 0.000 2.370 54 S HA -0.122 4.350 4.470 0.003 0.000 0.226 54 S C 1.973 176.654 174.600 0.136 0.000 1.033 54 S CA 1.956 60.245 58.200 0.148 0.000 1.011 54 S CB -0.972 62.205 63.200 -0.038 0.000 0.852 54 S HN 0.731 nan 8.310 nan 0.000 0.457 55 T N 2.358 116.948 114.554 0.059 0.000 2.684 55 T HA -0.130 4.222 4.350 0.003 0.000 0.267 55 T C 2.376 177.098 174.700 0.037 0.000 1.036 55 T CA 1.675 63.797 62.100 0.037 0.000 1.148 55 T CB -0.555 68.320 68.868 0.012 0.000 0.863 55 T HN 0.678 nan 8.240 nan 0.000 0.436 56 S N 1.880 117.602 115.700 0.036 0.000 2.382 56 S HA -0.093 4.378 4.470 0.003 0.000 0.228 56 S C 1.922 176.532 174.600 0.017 0.000 1.027 56 S CA 0.878 59.090 58.200 0.020 0.000 0.991 56 S CB -0.369 62.839 63.200 0.013 0.000 0.823 56 S HN 0.498 nan 8.310 nan 0.000 0.469 57 K N 0.386 120.813 120.400 0.044 0.000 2.097 57 K HA 0.090 4.412 4.320 0.003 0.000 0.206 57 K C 2.288 178.891 176.600 0.004 0.000 1.049 57 K CA 1.297 57.586 56.287 0.003 0.000 0.933 57 K CB -0.266 32.233 32.500 -0.002 0.000 0.717 57 K HN 0.318 nan 8.250 nan 0.000 0.442 58 M N 0.368 120.020 119.600 0.087 0.000 2.156 58 M HA -0.044 4.437 4.480 0.003 0.000 0.264 58 M C 2.443 178.739 176.300 -0.006 0.000 1.067 58 M CA 1.290 56.626 55.300 0.059 0.000 1.131 58 M CB -0.912 31.744 32.600 0.094 0.000 1.368 58 M HN 0.161 nan 8.290 nan 0.000 0.416 59 A N -0.137 122.676 122.820 -0.012 0.000 1.933 59 A HA -0.203 4.118 4.320 0.003 0.000 0.218 59 A C 2.132 179.702 177.584 -0.023 0.000 1.175 59 A CA 1.952 53.971 52.037 -0.028 0.000 0.628 59 A CB -0.752 18.232 19.000 -0.027 0.000 0.814 59 A HN 0.599 nan 8.150 nan 0.000 0.444 60 E N -0.400 119.784 120.200 -0.025 0.000 2.072 60 E HA -0.175 4.176 4.350 0.003 0.000 0.191 60 E C 2.204 178.780 176.600 -0.041 0.000 0.985 60 E CA 0.997 57.378 56.400 -0.032 0.000 0.801 60 E CB -0.052 29.623 29.700 -0.042 0.000 0.750 60 E HN 0.608 nan 8.360 nan 0.000 0.452 61 R N -0.978 119.491 120.500 -0.052 0.000 2.127 61 R HA 0.046 4.388 4.340 0.003 0.000 0.217 61 R C 2.009 178.279 176.300 -0.050 0.000 1.074 61 R CA 1.142 57.207 56.100 -0.058 0.000 0.991 61 R CB 0.187 30.440 30.300 -0.079 0.000 0.895 61 R HN 0.282 nan 8.270 nan 0.000 0.450 62 c N -1.425 117.145 118.600 -0.050 0.000 2.937 62 c HA 0.287 4.859 4.570 0.003 0.000 0.426 62 c C 1.342 175.407 174.090 -0.043 0.000 1.321 62 c CA -0.735 55.557 56.329 -0.062 0.000 2.082 62 c CB -0.128 42.321 42.510 -0.101 0.000 2.834 62 c HN 0.477 nan 8.230 nan 0.000 0.593 63 G N 0.229 109.012 108.800 -0.028 0.000 2.178 63 G HA2 0.360 4.321 3.960 0.003 0.000 0.244 63 G HA3 0.360 4.321 3.960 0.003 0.000 0.244 63 G C 1.138 176.048 174.900 0.017 0.000 1.213 63 G CA 0.993 46.095 45.100 0.004 0.000 0.912 63 G HN 1.364 nan 8.290 nan 0.000 0.474 64 G N 1.435 110.258 108.800 0.038 0.000 2.159 64 G HA2 -0.248 3.713 3.960 0.003 0.000 0.256 64 G HA3 -0.248 3.713 3.960 0.003 0.000 0.256 64 G C 0.444 175.357 174.900 0.021 0.000 0.977 64 G CA 0.802 45.922 45.100 0.034 0.000 0.652 64 G HN 0.858 nan 8.290 nan 0.000 0.531 65 K N -0.124 120.283 120.400 0.011 0.000 2.166 65 K HA 0.663 4.985 4.320 0.003 0.000 0.245 65 K C 0.957 177.562 176.600 0.008 0.000 0.967 65 K CA -0.275 56.013 56.287 0.003 0.000 0.863 65 K CB 1.569 34.061 32.500 -0.014 0.000 1.107 65 K HN 0.006 nan 8.250 nan 0.000 0.436 66 S N 0.293 115.999 115.700 0.010 0.000 2.470 66 S HA -0.058 4.413 4.470 0.003 0.000 0.225 66 S C 0.129 174.734 174.600 0.009 0.000 1.006 66 S CA 0.631 58.843 58.200 0.019 0.000 0.934 66 S CB 0.100 63.313 63.200 0.022 0.000 0.778 66 S HN 0.609 nan 8.310 nan 0.000 0.517 67 E N -0.938 119.256 120.200 -0.011 0.000 2.366 67 E HA 0.513 4.865 4.350 0.003 0.000 0.278 67 E C -2.003 174.570 176.600 -0.044 0.000 0.923 67 E CA -0.722 55.662 56.400 -0.025 0.000 0.761 67 E CB 2.065 31.760 29.700 -0.008 0.000 1.231 67 E HN 0.138 nan 8.360 nan 0.000 0.443 68 c N 4.671 123.232 118.600 -0.065 0.000 2.891 68 c HA 0.611 5.182 4.570 0.003 0.000 0.342 68 c C -1.502 172.555 174.090 -0.055 0.000 1.126 68 c CA -0.436 55.853 56.329 -0.066 0.000 1.322 68 c CB 0.468 42.919 42.510 -0.098 0.000 1.763 68 c HN 0.712 nan 8.230 nan 0.000 0.491 69 I N 5.862 126.410 120.570 -0.036 0.000 2.382 69 I HA 0.531 4.703 4.170 0.003 0.000 0.286 69 I C -0.671 175.436 176.117 -0.017 0.000 1.002 69 I CA -0.440 60.848 61.300 -0.020 0.000 1.135 69 I CB 1.672 39.665 38.000 -0.011 0.000 1.288 69 I HN 0.319 nan 8.210 nan 0.000 0.448 70 V N 7.836 127.750 119.914 -0.001 0.000 2.483 70 V HA 0.372 4.493 4.120 0.003 0.000 0.297 70 V C -2.393 173.729 176.094 0.048 0.000 1.027 70 V CA -1.904 60.401 62.300 0.007 0.000 0.855 70 V CB 1.855 33.695 31.823 0.028 0.000 0.995 70 V HN 0.518 nan 8.190 nan 0.000 0.424 71 P HA 0.231 nan 4.420 nan 0.000 0.271 71 P C -0.349 177.025 177.300 0.124 0.000 1.216 71 P CA -0.068 63.065 63.100 0.054 0.000 0.771 71 P CB 0.736 32.449 31.700 0.021 0.000 0.864 72 A N 2.707 125.617 122.820 0.150 0.000 2.922 72 A HA 0.484 4.805 4.320 0.003 0.000 0.298 72 A C 0.309 177.958 177.584 0.109 0.000 1.588 72 A CA 0.101 52.251 52.037 0.188 0.000 1.288 72 A CB -1.012 18.120 19.000 0.220 0.000 1.130 72 A HN 0.522 nan 8.150 nan 0.000 0.557 73 S N 0.462 116.135 115.700 -0.045 0.000 2.627 73 S HA 0.419 4.891 4.470 0.003 0.000 0.283 73 S C 0.390 174.924 174.600 -0.110 0.000 1.127 73 S CA -0.866 57.329 58.200 -0.009 0.000 0.863 73 S CB 1.002 64.243 63.200 0.068 0.000 1.121 73 S HN 0.313 nan 8.310 nan 0.000 0.479 74 N N 0.417 119.168 118.700 0.084 0.000 2.309 74 N HA -0.011 4.730 4.740 0.003 0.000 0.182 74 N C 1.092 176.643 175.510 0.068 0.000 1.018 74 N CA 0.937 54.057 53.050 0.117 0.000 0.876 74 N CB -0.715 37.874 38.487 0.170 0.000 0.972 74 N HN 0.671 nan 8.380 nan 0.000 0.434 75 F N 1.442 121.355 119.950 -0.062 0.000 2.126 75 F HA -0.162 4.366 4.527 0.003 0.000 0.299 75 F C 1.994 177.695 175.800 -0.165 0.000 1.096 75 F CA 1.046 58.994 58.000 -0.087 0.000 1.255 75 F CB -0.065 38.890 39.000 -0.076 0.000 0.997 75 F HN -0.201 nan 8.300 nan 0.000 0.479 76 V N -0.886 118.920 119.914 -0.179 0.000 2.379 76 V HA -0.193 3.928 4.120 0.003 0.000 0.243 76 V C 1.667 177.359 176.094 -0.671 0.000 1.035 76 V CA 1.761 63.750 62.300 -0.517 0.000 1.035 76 V CB -0.608 30.805 31.823 -0.683 0.000 0.673 76 V HN 0.269 nan 8.190 nan 0.000 0.457 77 F N 0.015 119.791 119.950 -0.290 0.000 2.704 77 F HA 0.592 5.121 4.527 0.003 0.000 0.304 77 F C 1.337 177.076 175.800 -0.102 0.000 1.094 77 F CA 0.464 58.328 58.000 -0.226 0.000 1.275 77 F CB -0.023 38.765 39.000 -0.353 0.000 1.073 77 F HN 0.264 nan 8.300 nan 0.000 0.586 78 G N 0.839 109.672 108.800 0.054 0.000 2.795 78 G HA2 -0.183 3.779 3.960 0.003 0.000 0.664 78 G HA3 -0.183 3.779 3.960 0.003 0.000 0.664 78 G C -1.382 173.631 174.900 0.188 0.000 1.381 78 G CA -0.684 44.462 45.100 0.077 0.000 0.853 78 G HN 0.137 nan 8.290 nan 0.000 0.545 79 D N 0.830 121.318 120.400 0.146 0.000 2.460 79 D HA 0.531 5.172 4.640 0.003 0.000 0.232 79 D C -0.212 176.140 176.300 0.086 0.000 1.079 79 D CA -1.739 52.356 54.000 0.159 0.000 0.864 79 D CB 1.293 42.162 40.800 0.115 0.000 1.048 79 D HN 0.158 nan 8.370 nan 0.000 0.523 80 P HA 0.059 nan 4.420 nan 0.000 0.229 80 P C 0.156 177.441 177.300 -0.026 0.000 1.160 80 P CA 0.109 63.214 63.100 0.007 0.000 0.777 80 P CB -0.045 31.641 31.700 -0.024 0.000 0.814 81 c N -1.960 116.616 118.600 -0.040 0.000 3.296 81 c HA 0.481 5.052 4.570 0.003 0.000 0.317 81 c C -0.214 173.862 174.090 -0.024 0.000 1.040 81 c CA -1.366 54.938 56.329 -0.041 0.000 1.352 81 c CB -0.502 41.965 42.510 -0.072 0.000 1.797 81 c HN -0.141 nan 8.230 nan 0.000 0.552 82 V N 3.654 123.569 119.914 0.002 0.000 2.540 82 V HA 0.478 4.599 4.120 0.003 0.000 0.297 82 V C 1.595 177.699 176.094 0.016 0.000 1.024 82 V CA 2.539 64.850 62.300 0.017 0.000 1.105 82 V CB 0.474 32.311 31.823 0.024 0.000 0.938 82 V HN 1.784 nan 8.190 nan 0.000 0.482 83 G N 3.884 112.701 108.800 0.028 0.000 2.194 83 G HA2 -0.209 3.753 3.960 0.003 0.000 0.236 83 G HA3 -0.209 3.753 3.960 0.003 0.000 0.236 83 G C 0.274 175.196 174.900 0.036 0.000 0.987 83 G CA 0.054 45.174 45.100 0.033 0.000 0.635 83 G HN 0.743 nan 8.290 nan 0.000 0.520 84 T N 0.577 115.143 114.554 0.020 0.000 2.771 84 T HA 0.485 4.837 4.350 0.003 0.000 0.281 84 T C -0.465 174.252 174.700 0.029 0.000 0.982 84 T CA -0.365 61.744 62.100 0.015 0.000 0.978 84 T CB 1.603 70.448 68.868 -0.038 0.000 0.930 84 T HN 0.332 nan 8.240 nan 0.000 0.447 85 Y N 3.867 124.141 120.300 -0.042 0.000 2.496 85 Y HA 0.289 4.841 4.550 0.003 0.000 0.334 85 Y C 0.566 176.432 175.900 -0.056 0.000 1.080 85 Y CA 0.138 58.221 58.100 -0.029 0.000 1.355 85 Y CB 0.285 38.740 38.460 -0.007 0.000 1.193 85 Y HN 0.518 nan 8.280 nan 0.000 0.523 86 K N 5.284 125.301 120.400 -0.638 0.000 2.288 86 K HA 0.484 4.806 4.320 0.003 0.000 0.234 86 K C -1.682 174.593 176.600 -0.541 0.000 1.037 86 K CA -0.869 55.025 56.287 -0.655 0.000 0.914 86 K CB 1.610 33.543 32.500 -0.945 0.000 1.197 86 K HN 0.658 nan 8.250 nan 0.000 0.471 87 Y N -1.813 118.201 120.300 -0.477 0.000 2.581 87 Y HA 0.545 5.096 4.550 0.003 0.000 0.337 87 Y C -1.727 174.073 175.900 -0.167 0.000 1.108 87 Y CA -1.539 56.415 58.100 -0.243 0.000 1.033 87 Y CB 0.728 39.096 38.460 -0.152 0.000 1.318 87 Y HN 0.300 nan 8.280 nan 0.000 0.459 88 L N 3.427 124.725 121.223 0.125 0.000 2.272 88 L HA 0.554 4.895 4.340 0.003 0.000 0.289 88 L C -1.177 175.771 176.870 0.130 0.000 1.032 88 L CA -0.115 54.754 54.840 0.048 0.000 0.810 88 L CB 0.984 43.075 42.059 0.053 0.000 1.205 88 L HN 0.788 nan 8.230 nan 0.000 0.422 89 D N 3.270 123.725 120.400 0.091 0.000 2.440 89 D HA 0.371 5.013 4.640 0.003 0.000 0.239 89 D C -1.195 175.148 176.300 0.071 0.000 1.084 89 D CA -0.012 54.066 54.000 0.130 0.000 0.843 89 D CB 1.397 42.314 40.800 0.195 0.000 1.097 89 D HN 0.562 nan 8.370 nan 0.000 0.531 90 T N 2.678 117.290 114.554 0.096 0.000 2.886 90 T HA 0.457 4.809 4.350 0.003 0.000 0.292 90 T C -1.074 173.722 174.700 0.160 0.000 1.012 90 T CA -0.758 61.406 62.100 0.106 0.000 0.982 90 T CB 1.128 70.055 68.868 0.100 0.000 1.018 90 T HN 0.312 nan 8.240 nan 0.000 0.451 91 K N 3.749 124.230 120.400 0.135 0.000 2.244 91 K HA 0.628 4.950 4.320 0.003 0.000 0.260 91 K C -1.397 175.313 176.600 0.183 0.000 0.951 91 K CA -0.727 55.631 56.287 0.118 0.000 0.826 91 K CB 0.905 33.432 32.500 0.046 0.000 1.108 91 K HN 0.679 nan 8.250 nan 0.000 0.433 92 Y N -0.437 119.874 120.300 0.019 0.000 2.638 92 Y HA 0.644 5.196 4.550 0.002 0.000 0.339 92 Y C -1.025 174.910 175.900 0.059 0.000 1.084 92 Y CA -1.147 56.967 58.100 0.023 0.000 1.068 92 Y CB 1.226 39.693 38.460 0.012 0.000 1.294 92 Y HN 0.500 nan 8.280 nan 0.000 0.480 93 S N -0.281 115.541 115.700 0.203 0.000 2.599 93 S HA 0.758 5.229 4.470 0.003 0.000 0.294 93 S C -1.486 173.236 174.600 0.203 0.000 1.094 93 S CA -0.777 57.490 58.200 0.111 0.000 0.931 93 S CB 1.323 64.604 63.200 0.135 0.000 1.093 93 S HN 0.889 nan 8.310 nan 0.000 0.488 94 c N 2.694 121.364 118.600 0.116 0.000 2.281 94 c HA 0.733 5.305 4.570 0.003 0.000 0.323 94 c C 0.264 174.399 174.090 0.075 0.000 1.270 94 c CA -0.730 55.674 56.329 0.125 0.000 1.559 94 c CB -0.092 42.480 42.510 0.104 0.000 2.239 94 c HN 0.787 nan 8.230 nan 0.000 0.488 95 V N 2.793 122.752 119.914 0.075 0.000 2.435 95 V HA 0.508 4.630 4.120 0.003 0.000 0.290 95 V C -0.311 175.800 176.094 0.029 0.000 1.030 95 V CA -0.391 61.930 62.300 0.035 0.000 0.881 95 V CB 1.197 33.029 31.823 0.015 0.000 0.983 95 V HN 0.762 nan 8.190 nan 0.000 0.445 96 Q N 2.746 122.555 119.800 0.015 0.000 2.394 96 Q HA 0.178 4.520 4.340 0.003 0.000 0.248 96 Q C 0.941 176.947 176.000 0.010 0.000 0.992 96 Q CA 0.110 55.921 55.803 0.013 0.000 0.888 96 Q CB 1.469 30.211 28.738 0.006 0.000 1.257 96 Q HN 0.982 nan 8.270 nan 0.000 0.462 97 Q N 0.541 120.349 119.800 0.013 0.000 2.167 97 Q HA -0.131 4.211 4.340 0.003 0.000 0.202 97 Q C -0.251 175.752 176.000 0.005 0.000 0.970 97 Q CA 1.202 57.012 55.803 0.011 0.000 0.855 97 Q CB 0.598 29.345 28.738 0.015 0.000 0.911 97 Q HN 0.400 nan 8.270 nan 0.000 0.438 98 Q N 0.240 120.041 119.800 0.003 0.000 2.397 98 Q HA 0.250 4.592 4.340 0.003 0.000 0.275 98 Q C -1.541 174.449 176.000 -0.017 0.000 1.090 98 Q CA -0.342 55.459 55.803 -0.005 0.000 0.809 98 Q CB 2.036 30.775 28.738 0.002 0.000 1.362 98 Q HN 0.218 nan 8.270 nan 0.000 0.431 99 E N 0.489 120.671 120.200 -0.029 0.000 2.354 99 E HA 0.207 4.559 4.350 0.003 0.000 0.269 99 E C -0.761 175.795 176.600 -0.073 0.000 1.036 99 E CA 0.011 56.384 56.400 -0.046 0.000 0.876 99 E CB 0.821 30.493 29.700 -0.048 0.000 1.009 99 E HN 0.321 nan 8.360 nan 0.000 0.416 100 T N 4.794 119.300 114.554 -0.080 0.000 2.817 100 T HA 0.338 4.690 4.350 0.003 0.000 0.293 100 T C 0.048 174.636 174.700 -0.187 0.000 0.964 100 T CA -0.270 61.758 62.100 -0.119 0.000 1.085 100 T CB 0.218 69.043 68.868 -0.072 0.000 0.921 100 T HN 0.325 nan 8.240 nan 0.000 0.502 101 I N 2.537 122.892 120.570 -0.358 0.000 2.354 101 I HA 0.371 4.543 4.170 0.003 0.000 0.292 101 I C 0.282 176.171 176.117 -0.382 0.000 0.989 101 I CA -0.477 60.552 61.300 -0.451 0.000 1.188 101 I CB 1.553 39.077 38.000 -0.793 0.000 1.342 101 I HN 0.497 nan 8.210 nan 0.000 0.457 102 S N 3.551 119.155 115.700 -0.160 0.000 2.503 102 S HA 0.704 5.176 4.470 0.003 0.000 0.301 102 S C -0.641 173.976 174.600 0.028 0.000 1.087 102 S CA -0.646 57.535 58.200 -0.032 0.000 1.042 102 S CB 1.947 65.138 63.200 -0.015 0.000 1.043 102 S HN 0.614 nan 8.310 nan 0.000 0.489 103 S N 1.926 117.682 115.700 0.093 0.000 2.546 103 S HA 0.564 5.036 4.470 0.003 0.000 0.274 103 S C -1.302 173.347 174.600 0.082 0.000 1.121 103 S CA -0.688 57.567 58.200 0.092 0.000 0.887 103 S CB 0.982 64.268 63.200 0.142 0.000 1.094 103 S HN 0.522 nan 8.310 nan 0.000 0.474 104 I N 3.292 123.891 120.570 0.048 0.000 2.362 104 I HA 0.453 4.625 4.170 0.003 0.000 0.289 104 I C -0.952 175.191 176.117 0.043 0.000 0.994 104 I CA -0.565 60.756 61.300 0.036 0.000 1.158 104 I CB 1.246 39.202 38.000 -0.073 0.000 1.315 104 I HN 0.505 nan 8.210 nan 0.000 0.451 105 I N 5.620 126.242 120.570 0.087 0.000 2.410 105 I HA 0.277 4.449 4.170 0.003 0.000 0.286 105 I C 0.213 176.402 176.117 0.119 0.000 1.009 105 I CA -0.436 60.918 61.300 0.090 0.000 1.111 105 I CB 1.351 39.408 38.000 0.095 0.000 1.262 105 I HN 0.442 nan 8.210 nan 0.000 0.443 106 c N 4.151 122.811 118.600 0.100 0.000 2.676 106 c HA 0.080 4.652 4.570 0.003 0.000 0.416 106 c C 1.293 175.435 174.090 0.086 0.000 1.299 106 c CA -0.480 55.909 56.329 0.101 0.000 2.048 106 c CB -0.219 42.393 42.510 0.170 0.000 2.713 106 c HN 0.772 nan 8.230 nan 0.000 0.624 107 E N 0.518 120.672 120.200 -0.077 0.000 2.529 107 E HA 0.295 4.647 4.350 0.003 0.000 0.259 107 E C 1.250 177.949 176.600 0.164 0.000 0.966 107 E CA 1.074 57.485 56.400 0.018 0.000 0.937 107 E CB -0.001 29.579 29.700 -0.201 0.000 0.923 107 E HN 1.040 nan 8.360 nan 0.000 0.468 108 G N 2.999 111.896 108.800 0.162 0.000 2.232 108 G HA2 -0.232 3.730 3.960 0.003 0.000 0.226 108 G HA3 -0.232 3.730 3.960 0.003 0.000 0.226 108 G C 0.190 175.159 174.900 0.115 0.000 0.996 108 G CA 0.155 45.346 45.100 0.152 0.000 0.626 108 G HN 0.584 nan 8.290 nan 0.000 0.509 109 S N 0.719 116.488 115.700 0.115 0.000 2.730 109 S HA 0.650 5.122 4.470 0.003 0.000 0.284 109 S C -0.781 173.864 174.600 0.076 0.000 1.153 109 S CA -0.575 57.678 58.200 0.089 0.000 0.995 109 S CB 1.407 64.662 63.200 0.091 0.000 1.058 109 S HN 0.307 nan 8.310 nan 0.000 0.552 110 D N 1.661 122.096 120.400 0.059 0.000 2.217 110 D HA 0.387 5.029 4.640 0.003 0.000 0.243 110 D C -0.288 176.042 176.300 0.050 0.000 1.054 110 D CA -0.245 53.783 54.000 0.047 0.000 0.838 110 D CB 1.649 42.466 40.800 0.027 0.000 1.162 110 D HN 0.490 nan 8.370 nan 0.000 0.472 111 S N 1.512 117.245 115.700 0.055 0.000 2.610 111 S HA 0.356 4.828 4.470 0.003 0.000 0.273 111 S C -0.040 174.574 174.600 0.022 0.000 1.274 111 S CA -0.774 57.456 58.200 0.050 0.000 1.023 111 S CB 2.018 65.257 63.200 0.065 0.000 0.962 111 S HN 0.476 nan 8.310 nan 0.000 0.523 112 Q N 1.703 121.513 119.800 0.017 0.000 3.021 112 Q HA 0.346 4.688 4.340 0.003 0.000 0.234 112 Q C -1.900 174.094 176.000 -0.011 0.000 0.930 112 Q CA -0.537 55.266 55.803 -0.000 0.000 0.714 112 Q CB 0.412 29.159 28.738 0.014 0.000 1.325 112 Q HN 0.692 nan 8.270 nan 0.000 0.473 113 L N 3.022 124.190 121.223 -0.092 0.000 2.380 113 L HA 0.454 4.796 4.340 0.003 0.000 0.273 113 L C -0.417 176.394 176.870 -0.099 0.000 1.138 113 L CA 0.451 55.165 54.840 -0.211 0.000 0.832 113 L CB 0.777 42.451 42.059 -0.643 0.000 1.124 113 L HN 0.522 nan 8.230 nan 0.000 0.454 114 L N 2.204 123.461 121.223 0.057 0.000 2.445 114 L HA 0.562 4.904 4.340 0.003 0.000 0.262 114 L C -1.289 175.687 176.870 0.176 0.000 0.974 114 L CA -0.384 54.511 54.840 0.091 0.000 0.822 114 L CB 2.424 44.532 42.059 0.081 0.000 1.339 114 L HN 0.549 nan 8.230 nan 0.000 0.409 115 c N 0.845 119.512 118.600 0.112 0.000 2.346 115 c HA 0.241 4.812 4.570 0.003 0.000 0.326 115 c C 0.911 175.038 174.090 0.063 0.000 1.224 115 c CA -0.925 55.469 56.329 0.109 0.000 1.408 115 c CB 0.870 43.443 42.510 0.106 0.000 2.089 115 c HN 0.933 nan 8.230 nan 0.000 0.456 116 D N 1.929 122.361 120.400 0.053 0.000 2.269 116 D HA -0.086 4.555 4.640 0.003 0.000 0.208 116 D C 0.589 176.906 176.300 0.028 0.000 0.963 116 D CA 0.896 54.916 54.000 0.035 0.000 0.864 116 D CB 0.192 41.008 40.800 0.028 0.000 0.936 116 D HN 0.780 nan 8.370 nan 0.000 0.505 117 R N -2.007 118.512 120.500 0.031 0.000 2.707 117 R HA 0.592 4.934 4.340 0.003 0.000 0.272 117 R C 0.424 176.744 176.300 0.032 0.000 1.011 117 R CA -0.597 55.519 56.100 0.026 0.000 0.893 117 R CB 1.336 31.648 30.300 0.019 0.000 1.233 117 R HN 0.053 nan 8.270 nan 0.000 0.464 118 G N 0.940 109.757 108.800 0.028 0.000 2.698 118 G HA2 -0.218 3.744 3.960 0.003 0.000 0.233 118 G HA3 -0.218 3.744 3.960 0.003 0.000 0.233 118 G C -0.976 173.947 174.900 0.037 0.000 1.352 118 G CA 0.132 45.251 45.100 0.031 0.000 0.879 118 G HN 1.106 nan 8.290 nan 0.000 0.567 119 E N -1.369 118.856 120.200 0.042 0.000 2.343 119 E HA 0.686 5.038 4.350 0.003 0.000 0.270 119 E C -0.199 176.438 176.600 0.062 0.000 0.895 119 E CA -1.329 55.096 56.400 0.041 0.000 0.767 119 E CB 1.802 31.518 29.700 0.026 0.000 1.248 119 E HN 0.654 nan 8.360 nan 0.000 0.440 120 I N 1.508 122.109 120.570 0.052 0.000 2.648 120 I HA 0.116 4.288 4.170 0.003 0.000 0.284 120 I C 0.458 176.614 176.117 0.064 0.000 1.153 120 I CA 0.301 61.642 61.300 0.069 0.000 1.426 120 I CB 0.320 38.294 38.000 -0.043 0.000 1.381 120 I HN 0.457 nan 8.210 nan 0.000 0.571 121 R N 6.718 127.285 120.500 0.112 0.000 2.500 121 R HA 0.377 4.719 4.340 0.003 0.000 0.299 121 R C -1.032 175.342 176.300 0.122 0.000 1.038 121 R CA -0.770 55.382 56.100 0.086 0.000 0.903 121 R CB 0.845 31.187 30.300 0.069 0.000 1.177 121 R HN 0.456 nan 8.270 nan 0.000 0.455 122 I N 4.460 125.084 120.570 0.090 0.000 2.618 122 I HA -0.054 4.118 4.170 0.003 0.000 0.284 122 I C 1.152 177.325 176.117 0.094 0.000 1.146 122 I CA 0.514 61.877 61.300 0.106 0.000 1.425 122 I CB 1.296 39.334 38.000 0.064 0.000 1.383 122 I HN 0.742 nan 8.210 nan 0.000 0.562 123 Q N 6.147 126.010 119.800 0.106 0.000 2.287 123 Q HA 0.149 4.490 4.340 0.003 0.000 0.201 123 Q C 0.365 176.400 176.000 0.057 0.000 0.946 123 Q CA 0.847 56.693 55.803 0.070 0.000 0.868 123 Q CB 0.516 29.290 28.738 0.060 0.000 0.967 123 Q HN 0.745 nan 8.270 nan 0.000 0.516 124 R N -1.546 118.993 120.500 0.065 0.000 2.690 124 R HA 0.797 5.138 4.340 0.003 0.000 0.269 124 R C -1.715 174.617 176.300 0.053 0.000 1.037 124 R CA -0.608 55.521 56.100 0.049 0.000 0.877 124 R CB 1.153 31.474 30.300 0.036 0.000 1.255 124 R HN -0.010 nan 8.270 nan 0.000 0.467 125 A N 1.282 124.122 122.820 0.033 0.000 2.589 125 A HA 0.642 4.964 4.320 0.003 0.000 0.296 125 A C -1.877 175.694 177.584 -0.023 0.000 1.062 125 A CA -0.767 51.279 52.037 0.015 0.000 0.686 125 A CB 2.326 21.340 19.000 0.023 0.000 1.282 125 A HN 0.789 nan 8.150 nan 0.000 0.404 126 N N -0.262 118.401 118.700 -0.061 0.000 2.336 126 N HA 0.531 5.273 4.740 0.003 0.000 0.290 126 N C -1.946 173.453 175.510 -0.185 0.000 1.058 126 N CA -0.253 52.733 53.050 -0.108 0.000 0.865 126 N CB 1.429 39.853 38.487 -0.104 0.000 1.581 126 N HN 0.668 nan 8.380 nan 0.000 0.480 127 Y N 3.321 123.386 120.300 -0.391 0.000 2.342 127 Y HA 0.737 5.288 4.550 0.001 0.000 0.338 127 Y C 0.434 176.110 175.900 -0.373 0.000 0.965 127 Y CA 0.349 58.147 58.100 -0.503 0.000 1.159 127 Y CB 0.507 38.513 38.460 -0.756 0.000 1.157 127 Y HN 0.740 nan 8.280 nan 0.000 0.486 128 G N 5.036 113.283 108.800 -0.921 0.000 2.591 128 G HA2 0.212 4.173 3.960 0.003 0.000 0.104 128 G HA3 0.212 4.173 3.960 0.003 0.000 0.104 128 G C -1.670 172.684 174.900 -0.911 0.000 1.097 128 G CA -0.928 43.691 45.100 -0.803 0.000 1.076 128 G HN 0.655 nan 8.290 nan 0.000 0.485 129 R N 0.187 120.312 120.500 -0.626 0.000 2.523 129 R HA 0.607 4.949 4.340 0.003 0.000 0.278 129 R C -0.188 175.988 176.300 -0.205 0.000 1.150 129 R CA -0.542 55.244 56.100 -0.523 0.000 0.987 129 R CB 1.154 31.289 30.300 -0.276 0.000 1.232 129 R HN 0.518 nan 8.270 nan 0.000 0.424 130 R N 1.852 122.319 120.500 -0.055 0.000 2.509 130 R HA 0.195 4.536 4.340 0.003 0.000 0.297 130 R C -0.538 175.824 176.300 0.104 0.000 0.951 130 R CA -0.109 56.006 56.100 0.026 0.000 1.103 130 R CB 1.151 31.461 30.300 0.016 0.000 1.283 130 R HN 0.453 nan 8.270 nan 0.000 0.534 131 Q N -1.288 118.625 119.800 0.188 0.000 2.389 131 Q HA 0.216 4.558 4.340 0.003 0.000 0.277 131 Q C -0.124 175.977 176.000 0.168 0.000 1.082 131 Q CA -0.583 55.315 55.803 0.159 0.000 0.810 131 Q CB 1.768 30.579 28.738 0.122 0.000 1.374 131 Q HN 0.000 nan 8.270 nan 0.000 0.422 132 H N 1.406 120.519 119.070 0.071 0.000 2.363 132 H HA -0.019 4.538 4.556 0.003 0.000 0.301 132 H C -0.182 175.182 175.328 0.060 0.000 1.074 132 H CA 1.598 57.687 56.048 0.068 0.000 1.354 132 H CB 0.770 30.561 29.762 0.048 0.000 1.397 132 H HN 0.634 nan 8.280 nan 0.000 0.516 133 D N 0.617 121.109 120.400 0.153 0.000 2.340 133 D HA 0.061 4.703 4.640 0.003 0.000 0.220 133 D C 0.264 176.550 176.300 -0.023 0.000 1.039 133 D CA 0.035 54.086 54.000 0.085 0.000 0.866 133 D CB 0.647 41.511 40.800 0.107 0.000 0.913 133 D HN 0.051 nan 8.370 nan 0.000 0.523 134 V N 0.792 120.650 119.914 -0.093 0.000 2.546 134 V HA 0.045 4.167 4.120 0.003 0.000 0.284 134 V C 0.928 176.863 176.094 -0.265 0.000 1.050 134 V CA -0.759 61.373 62.300 -0.280 0.000 0.981 134 V CB 1.230 32.702 31.823 -0.585 0.000 0.990 134 V HN 0.326 nan 8.190 nan 0.000 0.474 135 c N 4.078 122.562 118.600 -0.194 0.000 3.727 135 c HA -0.133 4.438 4.570 0.003 0.000 0.293 135 c C 1.611 175.794 174.090 0.156 0.000 1.339 135 c CA 0.931 57.269 56.329 0.016 0.000 2.150 135 c CB -2.565 39.966 42.510 0.035 0.000 1.383 135 c HN 1.154 nan 8.230 nan 0.000 0.614 136 S N -1.988 113.741 115.700 0.048 0.000 2.603 136 S HA 0.303 4.774 4.470 0.003 0.000 0.232 136 S C 0.293 174.884 174.600 -0.015 0.000 1.016 136 S CA -0.292 57.918 58.200 0.016 0.000 0.976 136 S CB 0.187 63.370 63.200 -0.029 0.000 0.921 136 S HN 0.543 nan 8.310 nan 0.000 0.516 137 I N 3.291 123.853 120.570 -0.013 0.000 2.668 137 I HA 0.244 4.416 4.170 0.003 0.000 0.285 137 I C 1.575 177.646 176.117 -0.076 0.000 1.168 137 I CA 1.236 62.517 61.300 -0.031 0.000 1.424 137 I CB -1.029 36.962 38.000 -0.016 0.000 1.377 137 I HN 0.563 nan 8.210 nan 0.000 0.560 138 G N 6.420 115.186 108.800 -0.057 0.000 2.305 138 G HA2 -0.264 3.698 3.960 0.003 0.000 0.287 138 G HA3 -0.264 3.698 3.960 0.003 0.000 0.287 138 G C 0.296 175.129 174.900 -0.111 0.000 1.036 138 G CA -0.116 44.942 45.100 -0.070 0.000 0.887 138 G HN 0.552 nan 8.290 nan 0.000 0.505 139 R N 0.028 120.465 120.500 -0.106 0.000 2.534 139 R HA 0.466 4.807 4.340 0.003 0.000 0.301 139 R C -2.182 174.089 176.300 -0.050 0.000 0.961 139 R CA -1.933 54.089 56.100 -0.129 0.000 0.871 139 R CB 1.563 31.759 30.300 -0.174 0.000 1.170 139 R HN 0.183 nan 8.270 nan 0.000 0.446 140 P HA 0.022 nan 4.420 nan 0.000 0.269 140 P C 0.514 177.805 177.300 -0.016 0.000 1.215 140 P CA -0.070 63.019 63.100 -0.018 0.000 0.780 140 P CB 0.434 32.091 31.700 -0.072 0.000 0.898 141 H N 0.710 119.798 119.070 0.029 0.000 2.422 141 H HA -0.191 4.367 4.556 0.003 0.000 0.298 141 H C 1.421 176.782 175.328 0.056 0.000 1.098 141 H CA 1.609 57.696 56.048 0.064 0.000 1.315 141 H CB -0.647 29.163 29.762 0.080 0.000 1.382 141 H HN 0.290 nan 8.280 nan 0.000 0.523 142 Q N 0.594 120.076 119.800 -0.531 0.000 2.226 142 Q HA -0.112 4.230 4.340 0.003 0.000 0.204 142 Q C 2.005 177.945 176.000 -0.101 0.000 0.975 142 Q CA 1.718 57.344 55.803 -0.294 0.000 0.866 142 Q CB -0.008 28.547 28.738 -0.304 0.000 0.915 142 Q HN 0.722 nan 8.270 nan 0.000 0.440 143 Q N -0.707 119.047 119.800 -0.077 0.000 2.451 143 Q HA 0.088 4.430 4.340 0.003 0.000 0.206 143 Q C 0.941 176.947 176.000 0.010 0.000 0.947 143 Q CA 0.479 56.275 55.803 -0.011 0.000 0.937 143 Q CB 0.445 29.189 28.738 0.010 0.000 1.025 143 Q HN 0.376 nan 8.270 nan 0.000 0.511 144 L N -0.159 121.054 121.223 -0.016 0.000 2.817 144 L HA 0.109 4.451 4.340 0.003 0.000 0.248 144 L C 1.864 178.732 176.870 -0.003 0.000 1.133 144 L CA -0.003 54.783 54.840 -0.090 0.000 0.935 144 L CB 0.142 42.008 42.059 -0.322 0.000 1.266 144 L HN 0.093 nan 8.230 nan 0.000 0.535 145 K N -0.305 120.147 120.400 0.086 0.000 2.097 145 K HA -0.109 4.212 4.320 0.003 0.000 0.205 145 K C 0.951 177.607 176.600 0.093 0.000 1.050 145 K CA 0.845 57.219 56.287 0.144 0.000 0.938 145 K CB -0.257 32.321 32.500 0.131 0.000 0.718 145 K HN 0.049 nan 8.250 nan 0.000 0.442 146 N N 2.502 121.226 118.700 0.039 0.000 2.402 146 N HA -0.023 4.719 4.740 0.003 0.000 0.259 146 N C -0.418 175.093 175.510 0.003 0.000 1.167 146 N CA 0.247 53.304 53.050 0.011 0.000 0.949 146 N CB 0.979 39.455 38.487 -0.019 0.000 1.212 146 N HN 0.352 nan 8.380 nan 0.000 0.493 147 T N -0.534 114.035 114.554 0.025 0.000 3.214 147 T HA 0.277 4.629 4.350 0.003 0.000 0.264 147 T C 0.023 174.722 174.700 -0.002 0.000 1.012 147 T CA -0.447 61.669 62.100 0.027 0.000 0.901 147 T CB -0.184 68.732 68.868 0.079 0.000 1.070 147 T HN 0.281 nan 8.240 nan 0.000 0.561 148 N N 0.980 119.666 118.700 -0.023 0.000 2.517 148 N HA 0.199 4.941 4.740 0.003 0.000 0.285 148 N C -0.947 174.529 175.510 -0.058 0.000 1.528 148 N CA -0.391 52.640 53.050 -0.031 0.000 0.892 148 N CB 0.596 39.074 38.487 -0.015 0.000 1.356 148 N HN 0.409 nan 8.380 nan 0.000 0.495 149 c N 2.011 120.552 118.600 -0.097 0.000 2.281 149 c HA 0.583 5.154 4.570 0.003 0.000 0.336 149 c C -0.102 173.893 174.090 -0.159 0.000 1.217 149 c CA -0.406 55.844 56.329 -0.131 0.000 1.730 149 c CB -1.641 40.762 42.510 -0.179 0.000 2.338 149 c HN 0.278 nan 8.230 nan 0.000 0.521 150 L N 5.376 126.533 121.223 -0.110 0.000 2.341 150 L HA 0.599 4.941 4.340 0.003 0.000 0.267 150 L C 0.051 176.883 176.870 -0.064 0.000 1.009 150 L CA -0.242 54.541 54.840 -0.094 0.000 0.819 150 L CB 2.171 44.195 42.059 -0.058 0.000 1.323 150 L HN 0.507 nan 8.230 nan 0.000 0.425 151 S N 0.434 116.105 115.700 -0.048 0.000 2.745 151 S HA 0.224 4.696 4.470 0.003 0.000 0.283 151 S C 0.394 175.001 174.600 0.012 0.000 1.170 151 S CA -0.633 57.569 58.200 0.003 0.000 1.119 151 S CB 1.650 64.879 63.200 0.050 0.000 1.035 151 S HN 0.629 nan 8.310 nan 0.000 0.483 152 Q N 1.424 121.233 119.800 0.015 0.000 2.226 152 Q HA -0.123 4.218 4.340 0.003 0.000 0.204 152 Q C 1.888 177.907 176.000 0.032 0.000 0.975 152 Q CA 1.577 57.391 55.803 0.017 0.000 0.866 152 Q CB -0.153 28.594 28.738 0.014 0.000 0.915 152 Q HN 0.813 nan 8.270 nan 0.000 0.440 153 S N -0.770 114.960 115.700 0.049 0.000 2.562 153 S HA -0.009 4.463 4.470 0.003 0.000 0.221 153 S C 1.743 176.401 174.600 0.097 0.000 0.975 153 S CA 0.647 58.886 58.200 0.065 0.000 0.918 153 S CB -0.072 63.169 63.200 0.068 0.000 0.772 153 S HN 0.183 nan 8.310 nan 0.000 0.531 154 T N 2.801 117.414 114.554 0.098 0.000 2.720 154 T HA -0.123 4.228 4.350 0.003 0.000 0.268 154 T C 1.900 176.666 174.700 0.110 0.000 1.037 154 T CA 2.116 64.290 62.100 0.123 0.000 1.144 154 T CB -1.062 67.800 68.868 -0.010 0.000 0.864 154 T HN 0.560 nan 8.240 nan 0.000 0.444 155 T N 2.377 116.969 114.554 0.064 0.000 2.684 155 T HA -0.159 4.193 4.350 0.003 0.000 0.267 155 T C 2.522 177.259 174.700 0.062 0.000 1.036 155 T CA 1.795 63.929 62.100 0.058 0.000 1.148 155 T CB -0.565 68.327 68.868 0.041 0.000 0.863 155 T HN 0.651 nan 8.240 nan 0.000 0.436 156 S N 1.804 117.538 115.700 0.056 0.000 2.368 156 S HA -0.088 4.384 4.470 0.003 0.000 0.225 156 S C 1.942 176.570 174.600 0.046 0.000 1.030 156 S CA 0.888 59.114 58.200 0.044 0.000 0.999 156 S CB -0.373 62.847 63.200 0.033 0.000 0.844 156 S HN 0.480 nan 8.310 nan 0.000 0.459 157 K N 0.324 120.767 120.400 0.072 0.000 2.097 157 K HA 0.046 4.368 4.320 0.003 0.000 0.206 157 K C 2.278 178.914 176.600 0.060 0.000 1.049 157 K CA 1.427 57.748 56.287 0.058 0.000 0.933 157 K CB -0.279 32.278 32.500 0.094 0.000 0.717 157 K HN 0.340 nan 8.250 nan 0.000 0.442 158 M N 0.219 119.888 119.600 0.114 0.000 2.200 158 M HA -0.038 4.444 4.480 0.003 0.000 0.265 158 M C 2.423 178.742 176.300 0.032 0.000 1.066 158 M CA 1.222 56.575 55.300 0.088 0.000 1.127 158 M CB -0.960 31.704 32.600 0.107 0.000 1.379 158 M HN 0.144 nan 8.290 nan 0.000 0.420 159 A N 0.053 122.893 122.820 0.033 0.000 1.877 159 A HA -0.209 4.112 4.320 0.003 0.000 0.216 159 A C 2.143 179.730 177.584 0.005 0.000 1.186 159 A CA 2.000 54.049 52.037 0.019 0.000 0.620 159 A CB -0.849 18.167 19.000 0.025 0.000 0.822 159 A HN 0.579 nan 8.150 nan 0.000 0.443 160 E N -0.450 119.752 120.200 0.003 0.000 2.118 160 E HA -0.226 4.126 4.350 0.003 0.000 0.195 160 E C 2.209 178.796 176.600 -0.021 0.000 0.992 160 E CA 1.306 57.700 56.400 -0.010 0.000 0.804 160 E CB -0.055 29.637 29.700 -0.014 0.000 0.741 160 E HN 0.611 nan 8.360 nan 0.000 0.458 161 R N -1.107 119.377 120.500 -0.027 0.000 2.127 161 R HA 0.058 4.400 4.340 0.003 0.000 0.217 161 R C 2.087 178.363 176.300 -0.040 0.000 1.074 161 R CA 1.118 57.194 56.100 -0.040 0.000 0.991 161 R CB 0.201 30.468 30.300 -0.055 0.000 0.895 161 R HN 0.269 nan 8.270 nan 0.000 0.450 162 c N -0.423 118.155 118.600 -0.037 0.000 2.800 162 c HA 0.198 4.770 4.570 0.003 0.000 0.379 162 c C 0.027 174.093 174.090 -0.041 0.000 1.304 162 c CA -0.773 55.523 56.329 -0.054 0.000 1.960 162 c CB -0.037 42.419 42.510 -0.090 0.000 2.599 162 c HN 0.299 nan 8.230 nan 0.000 0.578 163 D N 1.047 121.435 120.400 -0.020 0.000 2.583 163 D HA 0.374 5.016 4.640 0.003 0.000 0.232 163 D C 1.259 177.556 176.300 -0.005 0.000 1.128 163 D CA 2.128 56.126 54.000 -0.005 0.000 0.859 163 D CB 0.091 40.895 40.800 0.007 0.000 1.169 163 D HN 0.610 nan 8.370 nan 0.000 0.481 164 G N 2.009 110.811 108.800 0.002 0.000 2.217 164 G HA2 -0.291 3.670 3.960 0.003 0.000 0.246 164 G HA3 -0.291 3.670 3.960 0.003 0.000 0.246 164 G C 0.470 175.369 174.900 -0.001 0.000 0.990 164 G CA 0.167 45.269 45.100 0.003 0.000 0.627 164 G HN 0.506 nan 8.290 nan 0.000 0.522 165 K N -0.360 120.034 120.400 -0.011 0.000 2.090 165 K HA 0.631 4.953 4.320 0.003 0.000 0.250 165 K C 1.253 177.847 176.600 -0.009 0.000 1.004 165 K CA -0.736 55.542 56.287 -0.015 0.000 0.919 165 K CB 0.888 33.370 32.500 -0.031 0.000 1.045 165 K HN 0.117 nan 8.250 nan 0.000 0.471 166 R N 0.303 120.800 120.500 -0.005 0.000 2.254 166 R HA 0.023 4.364 4.340 0.003 0.000 0.193 166 R C 0.299 176.597 176.300 -0.003 0.000 0.929 166 R CA 0.377 56.481 56.100 0.006 0.000 1.038 166 R CB 0.607 30.914 30.300 0.012 0.000 1.009 166 R HN 0.506 nan 8.270 nan 0.000 0.512 167 Q N 0.711 120.499 119.800 -0.019 0.000 2.289 167 Q HA 0.320 4.661 4.340 0.003 0.000 0.270 167 Q C -1.780 174.192 176.000 -0.047 0.000 1.038 167 Q CA -0.753 55.032 55.803 -0.029 0.000 0.812 167 Q CB 2.169 30.899 28.738 -0.013 0.000 1.300 167 Q HN 0.273 nan 8.270 nan 0.000 0.427 168 c N 3.742 122.300 118.600 -0.071 0.000 2.481 168 c HA 0.766 5.338 4.570 0.003 0.000 0.324 168 c C -0.748 173.307 174.090 -0.059 0.000 1.170 168 c CA -0.755 55.532 56.329 -0.071 0.000 1.361 168 c CB -0.064 42.390 42.510 -0.093 0.000 1.977 168 c HN 0.867 nan 8.230 nan 0.000 0.459 169 I N 4.283 124.828 120.570 -0.042 0.000 2.339 169 I HA 0.595 4.767 4.170 0.003 0.000 0.290 169 I C -0.523 175.575 176.117 -0.033 0.000 0.994 169 I CA -0.420 60.863 61.300 -0.028 0.000 1.191 169 I CB 1.789 39.776 38.000 -0.021 0.000 1.343 169 I HN 0.574 nan 8.210 nan 0.000 0.458 170 V N 6.309 126.213 119.914 -0.017 0.000 2.577 170 V HA 0.268 4.390 4.120 0.003 0.000 0.303 170 V C 0.001 176.094 176.094 -0.003 0.000 1.042 170 V CA -1.002 61.281 62.300 -0.028 0.000 0.872 170 V CB 1.928 33.752 31.823 0.002 0.000 0.998 170 V HN 0.638 nan 8.190 nan 0.000 0.423 171 K N 3.314 123.683 120.400 -0.053 0.000 2.416 171 K HA 0.312 4.633 4.320 0.003 0.000 0.283 171 K C -0.460 176.145 176.600 0.009 0.000 1.037 171 K CA -0.266 56.005 56.287 -0.026 0.000 0.995 171 K CB 0.943 33.407 32.500 -0.059 0.000 0.938 171 K HN 0.524 nan 8.250 nan 0.000 0.475 172 V N 5.503 125.475 119.914 0.097 0.000 2.276 172 V HA 0.081 4.203 4.120 0.003 0.000 0.249 172 V C -0.225 175.920 176.094 0.085 0.000 1.160 172 V CA -0.046 62.359 62.300 0.176 0.000 1.042 172 V CB -0.488 31.443 31.823 0.180 0.000 1.224 172 V HN 0.875 nan 8.190 nan 0.000 0.496 173 S N 2.199 117.886 115.700 -0.021 0.000 2.638 173 S HA 0.443 4.915 4.470 0.003 0.000 0.274 173 S C 0.483 175.020 174.600 -0.104 0.000 1.157 173 S CA -0.923 57.266 58.200 -0.018 0.000 0.826 173 S CB 1.554 64.750 63.200 -0.006 0.000 1.139 173 S HN 0.268 nan 8.310 nan 0.000 0.474 174 N N 1.732 120.454 118.700 0.036 0.000 2.289 174 N HA -0.091 4.650 4.740 0.003 0.000 0.184 174 N C 1.922 177.420 175.510 -0.020 0.000 1.016 174 N CA 1.617 54.708 53.050 0.067 0.000 0.872 174 N CB -0.671 37.890 38.487 0.123 0.000 0.973 174 N HN 0.814 nan 8.380 nan 0.000 0.433 175 S N -0.442 115.224 115.700 -0.056 0.000 2.423 175 S HA -0.030 4.441 4.470 0.003 0.000 0.231 175 S C 2.008 176.512 174.600 -0.160 0.000 1.014 175 S CA 0.780 58.931 58.200 -0.082 0.000 0.965 175 S CB -0.416 62.742 63.200 -0.069 0.000 0.785 175 S HN 0.050 nan 8.310 nan 0.000 0.495 176 V N -0.218 119.528 119.914 -0.281 0.000 2.492 176 V HA 0.209 4.330 4.120 0.003 0.000 0.241 176 V C 1.729 177.480 176.094 -0.572 0.000 1.041 176 V CA 1.113 63.106 62.300 -0.512 0.000 1.057 176 V CB -0.692 30.635 31.823 -0.827 0.000 0.711 176 V HN 0.487 nan 8.190 nan 0.000 0.468 177 F N 0.514 120.308 119.950 -0.260 0.000 2.721 177 F HA 0.591 5.118 4.527 0.000 0.000 0.301 177 F C 1.368 177.131 175.800 -0.061 0.000 1.096 177 F CA 0.428 58.297 58.000 -0.219 0.000 1.308 177 F CB -0.193 38.514 39.000 -0.487 0.000 1.086 177 F HN 0.279 nan 8.300 nan 0.000 0.587 178 G N 0.718 109.579 108.800 0.102 0.000 2.756 178 G HA2 -0.164 3.797 3.960 0.003 0.000 0.678 178 G HA3 -0.164 3.797 3.960 0.003 0.000 0.678 178 G C -1.375 173.655 174.900 0.216 0.000 1.349 178 G CA -0.655 44.517 45.100 0.121 0.000 0.847 178 G HN 0.139 nan 8.290 nan 0.000 0.548 179 D N 0.833 121.326 120.400 0.155 0.000 2.464 179 D HA 0.513 5.155 4.640 0.003 0.000 0.243 179 D C -0.293 176.053 176.300 0.076 0.000 1.104 179 D CA -1.681 52.411 54.000 0.153 0.000 0.883 179 D CB 1.263 42.126 40.800 0.106 0.000 1.050 179 D HN 0.152 nan 8.370 nan 0.000 0.524 180 P HA 0.028 nan 4.420 nan 0.000 0.226 180 P C 0.199 177.474 177.300 -0.041 0.000 1.153 180 P CA 0.187 63.282 63.100 -0.007 0.000 0.777 180 P CB -0.095 31.577 31.700 -0.046 0.000 0.794 181 c N -2.214 116.352 118.600 -0.056 0.000 3.220 181 c HA 0.455 5.026 4.570 0.003 0.000 0.352 181 c C -0.232 173.836 174.090 -0.037 0.000 1.031 181 c CA -1.376 54.920 56.329 -0.055 0.000 1.338 181 c CB -0.497 41.960 42.510 -0.088 0.000 1.763 181 c HN -0.141 nan 8.230 nan 0.000 0.548 182 V N 3.613 123.520 119.914 -0.011 0.000 2.540 182 V HA 0.474 4.596 4.120 0.003 0.000 0.297 182 V C 1.587 177.680 176.094 -0.001 0.000 1.024 182 V CA 2.531 64.833 62.300 0.003 0.000 1.105 182 V CB 0.412 32.241 31.823 0.010 0.000 0.938 182 V HN 1.809 nan 8.190 nan 0.000 0.482 183 G N 3.862 112.667 108.800 0.008 0.000 2.176 183 G HA2 -0.207 3.755 3.960 0.003 0.000 0.232 183 G HA3 -0.207 3.755 3.960 0.003 0.000 0.232 183 G C 0.252 175.156 174.900 0.007 0.000 0.986 183 G CA 0.039 45.143 45.100 0.007 0.000 0.643 183 G HN 0.744 nan 8.290 nan 0.000 0.522 184 T N 0.517 115.070 114.554 -0.002 0.000 2.771 184 T HA 0.484 4.835 4.350 0.003 0.000 0.281 184 T C -0.444 174.267 174.700 0.018 0.000 0.982 184 T CA -0.376 61.719 62.100 -0.007 0.000 0.978 184 T CB 1.647 70.479 68.868 -0.061 0.000 0.930 184 T HN 0.331 nan 8.240 nan 0.000 0.447 185 Y N 3.789 124.053 120.300 -0.060 0.000 2.496 185 Y HA 0.297 4.849 4.550 0.004 0.000 0.334 185 Y C 0.547 176.408 175.900 -0.065 0.000 1.080 185 Y CA 0.146 58.223 58.100 -0.037 0.000 1.355 185 Y CB 0.282 38.736 38.460 -0.011 0.000 1.193 185 Y HN 0.532 nan 8.280 nan 0.000 0.523 186 K N 5.168 125.200 120.400 -0.613 0.000 2.393 186 K HA 0.522 4.844 4.320 0.003 0.000 0.241 186 K C -1.702 174.571 176.600 -0.545 0.000 1.055 186 K CA -0.858 55.028 56.287 -0.667 0.000 0.951 186 K CB 1.686 33.617 32.500 -0.948 0.000 1.285 186 K HN 0.650 nan 8.250 nan 0.000 0.500 187 Y N -1.954 118.072 120.300 -0.457 0.000 2.624 187 Y HA 0.522 5.075 4.550 0.005 0.000 0.334 187 Y C -1.725 174.103 175.900 -0.120 0.000 1.155 187 Y CA -1.535 56.434 58.100 -0.218 0.000 1.046 187 Y CB 0.578 38.937 38.460 -0.168 0.000 1.316 187 Y HN 0.299 nan 8.280 nan 0.000 0.457 188 L N 2.928 124.252 121.223 0.168 0.000 2.275 188 L HA 0.549 4.890 4.340 0.003 0.000 0.288 188 L C -1.045 175.907 176.870 0.137 0.000 1.046 188 L CA -0.008 54.862 54.840 0.049 0.000 0.805 188 L CB 0.934 42.986 42.059 -0.011 0.000 1.193 188 L HN 0.763 nan 8.230 nan 0.000 0.426 189 D N 4.358 124.811 120.400 0.088 0.000 2.453 189 D HA 0.368 5.010 4.640 0.003 0.000 0.238 189 D C -1.445 174.896 176.300 0.068 0.000 1.088 189 D CA -0.045 54.029 54.000 0.122 0.000 0.854 189 D CB 1.510 42.402 40.800 0.153 0.000 1.076 189 D HN 0.369 nan 8.370 nan 0.000 0.533 190 V N 2.618 122.589 119.914 0.094 0.000 2.735 190 V HA 0.891 5.013 4.120 0.003 0.000 0.310 190 V C -1.201 174.997 176.094 0.172 0.000 1.061 190 V CA -0.491 61.881 62.300 0.119 0.000 0.913 190 V CB 1.594 33.490 31.823 0.122 0.000 1.005 190 V HN 0.699 nan 8.190 nan 0.000 0.428 191 A N 6.083 129.004 122.820 0.167 0.000 2.371 191 A HA 0.985 5.307 4.320 0.003 0.000 0.311 191 A C -1.372 176.345 177.584 0.222 0.000 1.068 191 A CA -0.451 51.665 52.037 0.131 0.000 0.744 191 A CB 1.396 20.426 19.000 0.049 0.000 1.239 191 A HN 1.664 nan 8.150 nan 0.000 0.435 192 Y N -0.817 119.493 120.300 0.017 0.000 2.670 192 Y HA 0.833 5.384 4.550 0.003 0.000 0.334 192 Y C -0.196 175.712 175.900 0.014 0.000 1.185 192 Y CA -0.615 57.495 58.100 0.017 0.000 1.053 192 Y CB 0.879 39.351 38.460 0.020 0.000 1.298 192 Y HN 0.782 nan 8.280 nan 0.000 0.459 193 T N -1.686 112.947 114.554 0.133 0.000 2.924 193 T HA 0.602 4.954 4.350 0.003 0.000 0.291 193 T C -1.238 173.542 174.700 0.133 0.000 1.045 193 T CA -0.771 61.353 62.100 0.040 0.000 1.015 193 T CB 1.315 70.201 68.868 0.030 0.000 1.103 193 T HN 0.880 nan 8.240 nan 0.000 0.496 194 c N 2.971 121.616 118.600 0.074 0.000 2.242 194 c HA 0.516 5.087 4.570 0.003 0.000 0.317 194 c C 0.218 174.339 174.090 0.053 0.000 1.087 194 c CA -0.770 55.613 56.329 0.090 0.000 1.535 194 c CB -1.489 41.069 42.510 0.079 0.000 1.893 194 c HN 0.848 nan 8.230 nan 0.000 0.426 195 D N 0.000 120.432 120.400 0.053 0.000 6.856 195 D HA 0.000 4.642 4.640 0.003 0.000 0.175 195 D CA 0.000 54.022 54.000 0.037 0.000 0.868 195 D CB 0.000 40.822 40.800 0.037 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683