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 1v6n_1_B DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 1.849 122.079 120.200 0.050 0.000 3.568 2 E HA 0.332 4.682 4.350 -0.000 0.000 0.213 2 E C -0.497 176.147 176.600 0.073 0.000 1.197 2 E CA -0.135 56.299 56.400 0.058 0.000 1.126 2 E CB 0.527 30.264 29.700 0.062 0.000 1.285 2 E HN 0.699 nan 8.360 nan 0.000 0.418 3 T N 0.184 114.772 114.554 0.057 0.000 2.860 3 T HA 0.237 4.587 4.350 -0.000 0.000 0.299 3 T C -0.065 174.682 174.700 0.078 0.000 1.045 3 T CA -0.144 61.989 62.100 0.055 0.000 1.071 3 T CB 1.406 70.283 68.868 0.016 0.000 0.985 3 T HN 0.108 nan 8.240 nan 0.000 0.537 4 V N 2.667 122.640 119.914 0.100 0.000 2.595 4 V HA 0.368 4.488 4.120 -0.000 0.000 0.269 4 V C -0.208 175.963 176.094 0.128 0.000 0.982 4 V CA -0.955 61.436 62.300 0.152 0.000 0.873 4 V CB 0.924 32.897 31.823 0.249 0.000 1.051 4 V HN 1.028 nan 8.190 nan 0.000 0.466 5 S N 3.861 119.571 115.700 0.016 0.000 2.578 5 S HA 1.008 5.478 4.470 -0.000 0.000 0.301 5 S C -0.788 173.731 174.600 -0.134 0.000 1.091 5 S CA -0.638 57.475 58.200 -0.143 0.000 1.032 5 S CB 2.695 65.777 63.200 -0.197 0.000 1.064 5 S HN 1.067 nan 8.310 nan 0.000 0.508 6 F N -0.869 118.866 119.950 -0.358 0.000 2.779 6 F HA 0.865 5.392 4.527 -0.000 0.000 0.316 6 F C -1.578 173.830 175.800 -0.652 0.000 1.164 6 F CA -0.970 56.713 58.000 -0.528 0.000 0.924 6 F CB 0.982 39.534 39.000 -0.746 0.000 1.348 6 F HN 0.897 nan 8.300 nan 0.000 0.467 7 N N -0.343 118.021 118.700 -0.561 0.000 2.846 7 N HA 0.534 5.274 4.740 -0.000 0.000 0.248 7 N C -2.566 172.589 175.510 -0.591 0.000 1.097 7 N CA -0.617 52.082 53.050 -0.585 0.000 1.013 7 N CB 1.266 39.537 38.487 -0.360 0.000 1.686 7 N HN 0.614 nan 8.380 nan 0.000 0.520 8 F N 1.107 121.059 119.950 0.003 0.000 2.507 8 F HA 0.531 5.057 4.527 -0.000 0.000 0.325 8 F C 0.795 176.448 175.800 -0.245 0.000 1.116 8 F CA -1.001 56.883 58.000 -0.195 0.000 0.930 8 F CB 1.997 40.707 39.000 -0.484 0.000 1.146 8 F HN 0.522 nan 8.300 nan 0.000 0.447 9 N N 0.760 119.437 118.700 -0.037 0.000 2.299 9 N HA 0.062 4.801 4.740 -0.000 0.000 0.187 9 N C -0.467 174.987 175.510 -0.094 0.000 1.099 9 N CA 0.259 53.289 53.050 -0.033 0.000 0.867 9 N CB 0.593 39.079 38.487 -0.003 0.000 0.974 9 N HN 0.604 nan 8.380 nan 0.000 0.477 10 S N -0.858 114.690 115.700 -0.253 0.000 2.578 10 S HA 0.616 5.085 4.470 -0.000 0.000 0.272 10 S C -1.265 173.069 174.600 -0.443 0.000 1.145 10 S CA -0.919 57.144 58.200 -0.227 0.000 0.835 10 S CB 1.002 64.182 63.200 -0.032 0.000 1.104 10 S HN -0.046 nan 8.310 nan 0.000 0.458 11 F N 0.938 120.947 119.950 0.098 0.000 2.618 11 F HA 0.879 5.406 4.527 -0.000 0.000 0.332 11 F C 0.420 176.251 175.800 0.052 0.000 1.061 11 F CA -0.476 57.537 58.000 0.021 0.000 0.974 11 F CB 2.416 41.436 39.000 0.033 0.000 1.310 11 F HN 0.901 nan 8.300 nan 0.000 0.491 12 S N -1.077 114.778 115.700 0.258 0.000 2.543 12 S HA 0.419 4.888 4.470 -0.000 0.000 0.271 12 S C -1.223 173.441 174.600 0.108 0.000 1.148 12 S CA -1.267 57.021 58.200 0.148 0.000 0.914 12 S CB 1.475 64.721 63.200 0.077 0.000 1.096 12 S HN 0.606 nan 8.310 nan 0.000 0.471 13 E N 0.610 120.795 120.200 -0.024 0.000 2.461 13 E HA 0.342 4.692 4.350 -0.000 0.000 0.263 13 E C 1.436 177.949 176.600 -0.145 0.000 1.143 13 E CA 0.901 57.150 56.400 -0.253 0.000 0.994 13 E CB -0.061 29.481 29.700 -0.264 0.000 0.973 13 E HN 1.185 nan 8.360 nan 0.000 0.457 14 G N 2.144 110.824 108.800 -0.199 0.000 2.609 14 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.235 14 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.235 14 G C 0.385 175.277 174.900 -0.014 0.000 1.177 14 G CA 0.503 45.551 45.100 -0.088 0.000 0.707 14 G HN 0.755 nan 8.290 nan 0.000 0.513 15 N N 2.685 121.400 118.700 0.024 0.000 2.347 15 N HA 0.143 4.883 4.740 -0.000 0.000 0.278 15 N C -0.347 175.192 175.510 0.048 0.000 1.367 15 N CA -0.132 52.943 53.050 0.041 0.000 0.898 15 N CB 0.722 39.228 38.487 0.033 0.000 1.203 15 N HN 0.297 nan 8.380 nan 0.000 0.491 16 P HA -0.168 nan 4.420 nan 0.000 0.227 16 P C 0.555 177.838 177.300 -0.028 0.000 1.145 16 P CA 0.789 63.888 63.100 -0.001 0.000 0.769 16 P CB 0.146 31.840 31.700 -0.011 0.000 0.769 17 A N -0.495 122.329 122.820 0.006 0.000 2.016 17 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 17 A C 1.385 178.932 177.584 -0.061 0.000 1.162 17 A CA 0.554 52.597 52.037 0.010 0.000 0.662 17 A CB -0.490 18.655 19.000 0.241 0.000 0.812 17 A HN 0.202 nan 8.150 nan 0.000 0.450 18 I N -0.187 120.361 120.570 -0.038 0.000 2.530 18 I HA 0.253 4.423 4.170 -0.000 0.000 0.297 18 I C -0.662 175.454 176.117 -0.002 0.000 1.011 18 I CA -0.542 60.706 61.300 -0.087 0.000 1.107 18 I CB 1.932 39.807 38.000 -0.208 0.000 1.285 18 I HN 0.128 nan 8.210 nan 0.000 0.436 19 N N 4.483 123.121 118.700 -0.103 0.000 2.372 19 N HA 0.517 5.257 4.740 -0.000 0.000 0.285 19 N C -1.492 173.996 175.510 -0.037 0.000 1.008 19 N CA -0.584 52.479 53.050 0.022 0.000 0.880 19 N CB 1.468 39.927 38.487 -0.046 0.000 1.239 19 N HN 0.243 nan 8.380 nan 0.000 0.484 20 F N 1.369 121.280 119.950 -0.065 0.000 2.422 20 F HA 0.426 4.952 4.527 -0.000 0.000 0.333 20 F C 0.567 176.339 175.800 -0.048 0.000 1.095 20 F CA -0.524 57.441 58.000 -0.058 0.000 1.038 20 F CB 1.319 40.284 39.000 -0.058 0.000 1.156 20 F HN 0.206 nan 8.300 nan 0.000 0.483 21 Q N 0.547 120.414 119.800 0.112 0.000 2.451 21 Q HA 0.617 4.956 4.340 -0.000 0.000 0.281 21 Q C 0.423 176.441 176.000 0.031 0.000 1.099 21 Q CA -0.649 55.185 55.803 0.051 0.000 0.806 21 Q CB 2.680 31.424 28.738 0.011 0.000 1.419 21 Q HN 0.872 nan 8.270 nan 0.000 0.427 22 G N 1.685 110.490 108.800 0.007 0.000 2.622 22 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.307 22 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.307 22 G C -0.152 174.748 174.900 0.001 0.000 1.226 22 G CA 0.425 45.520 45.100 -0.009 0.000 0.997 22 G HN 0.790 nan 8.290 nan 0.000 0.551 23 D N 1.072 121.466 120.400 -0.010 0.000 2.370 23 D HA 0.258 4.898 4.640 -0.000 0.000 0.230 23 D C 0.884 177.194 176.300 0.017 0.000 1.143 23 D CA 0.197 54.193 54.000 -0.006 0.000 0.834 23 D CB 0.339 41.124 40.800 -0.025 0.000 0.944 23 D HN 0.279 nan 8.370 nan 0.000 0.504 24 V N 0.970 120.915 119.914 0.053 0.000 2.572 24 V HA 0.155 4.275 4.120 -0.000 0.000 0.291 24 V C 0.756 176.933 176.094 0.138 0.000 1.039 24 V CA 0.406 62.775 62.300 0.115 0.000 1.055 24 V CB 1.360 33.298 31.823 0.192 0.000 0.969 24 V HN 0.083 nan 8.190 nan 0.000 0.482 25 T N 4.025 118.656 114.554 0.130 0.000 2.933 25 T HA 0.553 4.903 4.350 -0.000 0.000 0.305 25 T C -1.149 173.627 174.700 0.126 0.000 1.092 25 T CA -0.443 61.709 62.100 0.086 0.000 1.008 25 T CB 1.690 70.582 68.868 0.040 0.000 1.102 25 T HN 0.325 nan 8.240 nan 0.000 0.469 26 V N 6.041 126.018 119.914 0.106 0.000 2.383 26 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 26 V C 0.607 176.759 176.094 0.097 0.000 1.036 26 V CA -0.751 61.635 62.300 0.143 0.000 0.889 26 V CB 0.955 32.873 31.823 0.159 0.000 0.985 26 V HN 0.805 nan 8.190 nan 0.000 0.459 27 L N 3.682 124.971 121.223 0.110 0.000 2.476 27 L HA 0.138 4.478 4.340 -0.000 0.000 0.264 27 L C 1.823 178.741 176.870 0.080 0.000 1.224 27 L CA 0.135 55.026 54.840 0.085 0.000 0.821 27 L CB 0.798 42.911 42.059 0.090 0.000 1.101 27 L HN 0.857 nan 8.230 nan 0.000 0.488 28 S N -0.545 115.190 115.700 0.059 0.000 2.595 28 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 28 S C 0.861 175.496 174.600 0.058 0.000 0.974 28 S CA 0.923 59.153 58.200 0.051 0.000 0.942 28 S CB -0.828 62.394 63.200 0.037 0.000 0.766 28 S HN 0.877 nan 8.310 nan 0.000 0.536 29 N N -0.657 118.087 118.700 0.072 0.000 2.234 29 N HA 0.410 5.150 4.740 -0.000 0.000 0.227 29 N C 0.994 176.562 175.510 0.096 0.000 1.151 29 N CA -0.026 53.068 53.050 0.073 0.000 0.865 29 N CB 0.553 39.079 38.487 0.064 0.000 1.066 29 N HN 0.406 nan 8.380 nan 0.000 0.515 30 G N 0.619 109.493 108.800 0.123 0.000 2.175 30 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 30 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 30 G C -0.498 174.570 174.900 0.280 0.000 0.982 30 G CA -0.270 44.931 45.100 0.169 0.000 0.641 30 G HN 0.520 nan 8.290 nan 0.000 0.527 31 N N -0.233 118.611 118.700 0.241 0.000 2.508 31 N HA 0.644 5.384 4.740 -0.000 0.000 0.285 31 N C 0.064 175.724 175.510 0.249 0.000 1.144 31 N CA -0.555 52.663 53.050 0.281 0.000 0.978 31 N CB 1.131 39.730 38.487 0.188 0.000 1.180 31 N HN 0.218 nan 8.380 nan 0.000 0.484 32 I N 0.923 121.614 120.570 0.202 0.000 2.498 32 I HA 0.182 4.352 4.170 -0.000 0.000 0.301 32 I C -0.087 176.086 176.117 0.093 0.000 0.984 32 I CA -0.469 60.889 61.300 0.097 0.000 1.204 32 I CB 1.689 39.623 38.000 -0.110 0.000 1.362 32 I HN 0.421 nan 8.210 nan 0.000 0.471 33 Q N 4.774 124.628 119.800 0.089 0.000 2.347 33 Q HA 0.373 4.713 4.340 -0.000 0.000 0.265 33 Q C -0.022 176.011 176.000 0.055 0.000 1.024 33 Q CA -0.469 55.384 55.803 0.084 0.000 0.731 33 Q CB 1.495 30.281 28.738 0.081 0.000 1.245 33 Q HN 0.693 nan 8.270 nan 0.000 0.472 34 L N 1.487 122.727 121.223 0.029 0.000 2.056 34 L HA -0.013 4.326 4.340 -0.000 0.000 0.207 34 L C 1.344 178.172 176.870 -0.069 0.000 1.078 34 L CA 1.171 55.989 54.840 -0.035 0.000 0.749 34 L CB -0.658 41.349 42.059 -0.087 0.000 0.901 34 L HN 0.633 nan 8.230 nan 0.000 0.433 35 T N -2.633 111.870 114.554 -0.085 0.000 2.936 35 T HA 0.296 4.646 4.350 -0.000 0.000 0.282 35 T C -0.193 174.492 174.700 -0.024 0.000 1.003 35 T CA -0.791 61.256 62.100 -0.089 0.000 1.005 35 T CB 2.216 70.999 68.868 -0.142 0.000 1.097 35 T HN -0.026 nan 8.240 nan 0.000 0.532 36 N N 0.913 119.590 118.700 -0.038 0.000 2.362 36 N HA 0.259 4.999 4.740 -0.000 0.000 0.298 36 N C 0.578 176.054 175.510 -0.057 0.000 1.048 36 N CA -0.873 52.158 53.050 -0.032 0.000 0.858 36 N CB 1.267 39.736 38.487 -0.031 0.000 1.218 36 N HN 0.429 nan 8.380 nan 0.000 0.488 37 L N 2.459 123.643 121.223 -0.065 0.000 2.071 37 L HA 0.078 4.418 4.340 -0.000 0.000 0.201 37 L C 1.533 178.312 176.870 -0.151 0.000 1.076 37 L CA 1.150 55.911 54.840 -0.132 0.000 0.755 37 L CB -1.545 40.442 42.059 -0.120 0.000 0.915 37 L HN 0.606 nan 8.230 nan 0.000 0.445 38 N N 0.510 119.163 118.700 -0.080 0.000 2.609 38 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 38 N C 0.634 176.127 175.510 -0.029 0.000 1.157 38 N CA 0.492 53.517 53.050 -0.041 0.000 0.918 38 N CB 0.318 38.800 38.487 -0.008 0.000 0.978 38 N HN 0.424 nan 8.380 nan 0.000 0.448 39 K N 0.733 121.106 120.400 -0.046 0.000 2.095 39 K HA 0.412 4.732 4.320 -0.000 0.000 0.252 39 K C -0.394 176.185 176.600 -0.034 0.000 0.977 39 K CA -0.568 55.701 56.287 -0.031 0.000 0.900 39 K CB 2.060 34.541 32.500 -0.031 0.000 1.060 39 K HN -0.264 nan 8.250 nan 0.000 0.449 40 V N 1.910 121.815 119.914 -0.014 0.000 2.472 40 V HA 0.146 4.265 4.120 -0.000 0.000 0.290 40 V C 0.058 176.143 176.094 -0.014 0.000 1.037 40 V CA -0.736 61.561 62.300 -0.005 0.000 0.908 40 V CB 0.936 32.768 31.823 0.014 0.000 0.985 40 V HN 0.943 nan 8.190 nan 0.000 0.454 41 N N 1.555 120.246 118.700 -0.015 0.000 2.725 41 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 41 N C 0.141 175.629 175.510 -0.038 0.000 1.031 41 N CA 0.504 53.542 53.050 -0.020 0.000 0.720 41 N CB -0.363 38.119 38.487 -0.008 0.000 0.930 41 N HN 0.680 nan 8.380 nan 0.000 0.543 42 S N 0.246 115.915 115.700 -0.052 0.000 2.564 42 S HA 0.494 4.964 4.470 -0.000 0.000 0.278 42 S C 0.062 174.609 174.600 -0.088 0.000 1.333 42 S CA -0.340 57.821 58.200 -0.065 0.000 1.048 42 S CB 0.893 64.050 63.200 -0.071 0.000 0.900 42 S HN 0.194 nan 8.310 nan 0.000 0.505 43 V N 2.864 122.725 119.914 -0.088 0.000 2.808 43 V HA 0.777 4.897 4.120 -0.000 0.000 0.308 43 V C 0.275 176.311 176.094 -0.096 0.000 1.099 43 V CA -0.590 61.643 62.300 -0.111 0.000 0.920 43 V CB 1.998 33.757 31.823 -0.107 0.000 1.014 43 V HN 0.983 nan 8.190 nan 0.000 0.425 44 G N 3.938 112.671 108.800 -0.111 0.000 2.739 44 G HA2 0.702 4.662 3.960 -0.000 0.000 0.291 44 G HA3 0.702 4.662 3.960 -0.000 0.000 0.291 44 G C -1.090 173.775 174.900 -0.058 0.000 1.478 44 G CA -0.723 44.334 45.100 -0.071 0.000 1.062 44 G HN 0.544 nan 8.290 nan 0.000 0.532 45 R N 0.509 120.991 120.500 -0.029 0.000 2.854 45 R HA 0.802 5.142 4.340 -0.000 0.000 0.271 45 R C -1.543 174.714 176.300 -0.071 0.000 0.996 45 R CA -1.069 55.034 56.100 0.006 0.000 0.961 45 R CB 2.916 33.251 30.300 0.058 0.000 1.182 45 R HN 0.443 nan 8.270 nan 0.000 0.479 46 V N 3.799 123.635 119.914 -0.131 0.000 2.655 46 V HA 0.464 4.584 4.120 -0.000 0.000 0.301 46 V C -1.549 174.378 176.094 -0.278 0.000 1.082 46 V CA -0.596 61.513 62.300 -0.317 0.000 0.899 46 V CB 1.652 33.215 31.823 -0.434 0.000 1.014 46 V HN 0.581 nan 8.190 nan 0.000 0.429 47 L N 5.890 126.976 121.223 -0.230 0.000 2.333 47 L HA 0.548 4.888 4.340 -0.000 0.000 0.269 47 L C -0.914 175.941 176.870 -0.024 0.000 1.010 47 L CA -1.089 53.660 54.840 -0.152 0.000 0.818 47 L CB 1.907 43.867 42.059 -0.165 0.000 1.306 47 L HN 0.736 nan 8.230 nan 0.000 0.430 48 Y N 1.820 122.092 120.300 -0.046 0.000 2.637 48 Y HA 0.205 4.755 4.550 -0.000 0.000 0.350 48 Y C 1.070 176.851 175.900 -0.199 0.000 1.069 48 Y CA -0.318 57.646 58.100 -0.227 0.000 1.397 48 Y CB 0.767 38.971 38.460 -0.426 0.000 1.163 48 Y HN 0.755 nan 8.280 nan 0.000 0.527 49 A N 6.933 129.456 122.820 -0.495 0.000 1.893 49 A HA -0.298 4.022 4.320 -0.000 0.000 0.222 49 A C 1.537 178.804 177.584 -0.528 0.000 1.309 49 A CA 1.936 53.706 52.037 -0.444 0.000 0.681 49 A CB -0.830 17.963 19.000 -0.345 0.000 0.842 49 A HN 0.833 nan 8.150 nan 0.000 0.468 50 M N 1.427 120.515 119.600 -0.854 0.000 2.228 50 M HA 0.213 4.693 4.480 -0.000 0.000 0.351 50 M C -2.323 173.733 176.300 -0.407 0.000 1.233 50 M CA -1.837 53.123 55.300 -0.566 0.000 1.129 50 M CB 0.908 33.202 32.600 -0.510 0.000 1.604 50 M HN 0.168 nan 8.290 nan 0.000 0.457 51 P HA 0.205 nan 4.420 nan 0.000 0.284 51 P C -1.422 175.888 177.300 0.017 0.000 1.253 51 P CA -0.379 62.674 63.100 -0.078 0.000 0.800 51 P CB 1.019 32.669 31.700 -0.082 0.000 0.961 52 V N 4.293 124.268 119.914 0.101 0.000 2.417 52 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 52 V C 0.981 177.159 176.094 0.140 0.000 1.024 52 V CA -0.821 61.586 62.300 0.178 0.000 0.861 52 V CB 1.303 33.312 31.823 0.310 0.000 0.985 52 V HN 0.565 nan 8.190 nan 0.000 0.436 53 R N 5.422 125.980 120.500 0.096 0.000 2.291 53 R HA 0.249 4.589 4.340 -0.000 0.000 0.333 53 R C 0.859 177.230 176.300 0.118 0.000 1.082 53 R CA -0.230 55.887 56.100 0.027 0.000 0.948 53 R CB 0.323 30.608 30.300 -0.026 0.000 1.009 53 R HN 0.901 nan 8.270 nan 0.000 0.460 54 I N 2.834 123.503 120.570 0.164 0.000 3.564 54 I HA 0.248 4.418 4.170 -0.000 0.000 0.294 54 I C -0.210 176.177 176.117 0.450 0.000 1.289 54 I CA -0.449 61.059 61.300 0.347 0.000 1.325 54 I CB -0.273 37.973 38.000 0.410 0.000 1.039 54 I HN 0.478 nan 8.210 nan 0.000 0.474 55 W N -0.091 121.292 121.300 0.139 0.000 3.298 55 W HA 0.524 5.184 4.660 -0.000 0.000 0.302 55 W C -2.005 174.567 176.519 0.089 0.000 1.255 55 W CA -1.153 56.264 57.345 0.120 0.000 1.196 55 W CB 0.589 30.119 29.460 0.117 0.000 1.364 55 W HN -0.232 nan 8.180 nan 0.000 0.566 56 S N 1.253 117.097 115.700 0.239 0.000 2.456 56 S HA 0.344 4.813 4.470 -0.000 0.000 0.316 56 S C 1.042 175.760 174.600 0.197 0.000 1.089 56 S CA 0.210 58.435 58.200 0.042 0.000 1.101 56 S CB 1.183 64.426 63.200 0.072 0.000 0.995 56 S HN 0.570 nan 8.310 nan 0.000 0.468 57 S N 4.201 119.892 115.700 -0.016 0.000 2.507 57 S HA -0.008 4.461 4.470 -0.000 0.000 0.235 57 S C 1.693 176.384 174.600 0.151 0.000 0.988 57 S CA 0.569 58.892 58.200 0.205 0.000 0.944 57 S CB -0.307 62.918 63.200 0.043 0.000 0.762 57 S HN 0.786 nan 8.310 nan 0.000 0.526 58 A N 2.509 125.383 122.820 0.090 0.000 1.843 58 A HA 0.045 4.365 4.320 -0.000 0.000 0.213 58 A C 2.529 180.167 177.584 0.090 0.000 1.202 58 A CA 1.655 53.735 52.037 0.072 0.000 0.607 58 A CB -1.283 17.742 19.000 0.042 0.000 0.847 58 A HN 0.671 nan 8.150 nan 0.000 0.445 59 T N -4.804 109.814 114.554 0.106 0.000 3.031 59 T HA 0.404 4.753 4.350 -0.000 0.000 0.254 59 T C 1.509 176.284 174.700 0.126 0.000 1.060 59 T CA 1.254 63.415 62.100 0.101 0.000 1.135 59 T CB 0.162 69.084 68.868 0.091 0.000 0.896 59 T HN 1.732 nan 8.240 nan 0.000 0.472 60 G N 1.641 110.557 108.800 0.193 0.000 2.175 60 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.244 60 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.244 60 G C -0.154 174.856 174.900 0.183 0.000 0.982 60 G CA -0.138 45.082 45.100 0.199 0.000 0.641 60 G HN 0.680 nan 8.290 nan 0.000 0.527 61 N N -0.288 118.529 118.700 0.195 0.000 2.525 61 N HA 0.482 5.222 4.740 -0.000 0.000 0.271 61 N C 0.341 176.006 175.510 0.258 0.000 1.194 61 N CA -0.208 52.947 53.050 0.175 0.000 0.964 61 N CB 1.619 40.191 38.487 0.141 0.000 1.126 61 N HN 0.106 nan 8.380 nan 0.000 0.452 62 V N 0.501 120.549 119.914 0.224 0.000 3.211 62 V HA 0.703 4.823 4.120 -0.000 0.000 0.319 62 V C 0.253 176.522 176.094 0.291 0.000 1.096 62 V CA -0.763 61.723 62.300 0.309 0.000 1.029 62 V CB 1.533 33.528 31.823 0.287 0.000 1.137 62 V HN 0.772 nan 8.190 nan 0.000 0.453 63 A N 0.708 123.756 122.820 0.380 0.000 2.330 63 A HA 0.825 5.145 4.320 -0.000 0.000 0.329 63 A C -0.213 177.597 177.584 0.377 0.000 1.135 63 A CA -0.455 51.785 52.037 0.339 0.000 0.817 63 A CB 1.325 20.554 19.000 0.382 0.000 1.269 63 A HN 0.725 nan 8.150 nan 0.000 0.469 64 S N -0.156 115.686 115.700 0.236 0.000 2.593 64 S HA 0.840 5.310 4.470 -0.000 0.000 0.297 64 S C -0.964 173.758 174.600 0.205 0.000 1.112 64 S CA -0.294 57.972 58.200 0.111 0.000 1.043 64 S CB 0.909 64.089 63.200 -0.033 0.000 1.054 64 S HN 0.902 nan 8.310 nan 0.000 0.516 65 F N 0.243 120.279 119.950 0.144 0.000 2.608 65 F HA 0.770 5.297 4.527 -0.000 0.000 0.309 65 F C -1.542 174.203 175.800 -0.092 0.000 1.103 65 F CA -1.455 56.505 58.000 -0.066 0.000 0.954 65 F CB 0.879 39.839 39.000 -0.067 0.000 1.267 65 F HN 0.355 nan 8.300 nan 0.000 0.444 66 L N 3.179 124.392 121.223 -0.018 0.000 2.353 66 L HA 0.716 5.056 4.340 -0.000 0.000 0.270 66 L C -0.727 176.080 176.870 -0.106 0.000 1.003 66 L CA 0.110 54.931 54.840 -0.031 0.000 0.862 66 L CB 1.120 43.127 42.059 -0.087 0.000 1.221 66 L HN 1.020 nan 8.230 nan 0.000 0.430 67 T N 2.647 117.243 114.554 0.069 0.000 2.908 67 T HA 0.891 5.241 4.350 -0.000 0.000 0.290 67 T C -0.759 174.035 174.700 0.157 0.000 1.034 67 T CA 0.076 62.243 62.100 0.112 0.000 1.010 67 T CB 1.243 70.321 68.868 0.350 0.000 1.068 67 T HN 0.812 nan 8.240 nan 0.000 0.481 68 S N 2.819 118.646 115.700 0.212 0.000 2.546 68 S HA 0.914 5.384 4.470 -0.000 0.000 0.274 68 S C -1.141 173.659 174.600 0.334 0.000 1.121 68 S CA -0.865 57.399 58.200 0.107 0.000 0.887 68 S CB 1.420 64.630 63.200 0.017 0.000 1.094 68 S HN 1.038 nan 8.310 nan 0.000 0.474 69 F N -1.440 118.595 119.950 0.141 0.000 2.773 69 F HA 0.851 5.378 4.527 -0.000 0.000 0.314 69 F C -1.047 174.801 175.800 0.080 0.000 1.160 69 F CA -0.840 57.276 58.000 0.194 0.000 0.920 69 F CB 1.072 40.215 39.000 0.239 0.000 1.323 69 F HN 0.770 nan 8.300 nan 0.000 0.457 70 S N 1.484 117.390 115.700 0.343 0.000 2.519 70 S HA 0.834 5.304 4.470 -0.000 0.000 0.309 70 S C -1.198 173.538 174.600 0.227 0.000 1.100 70 S CA -0.532 57.759 58.200 0.152 0.000 1.059 70 S CB 1.207 64.460 63.200 0.088 0.000 1.008 70 S HN 1.218 nan 8.310 nan 0.000 0.478 71 F N 0.157 120.090 119.950 -0.029 0.000 2.593 71 F HA 0.885 5.412 4.527 -0.000 0.000 0.320 71 F C -0.643 175.133 175.800 -0.039 0.000 1.060 71 F CA -0.960 57.002 58.000 -0.062 0.000 0.940 71 F CB 1.529 40.423 39.000 -0.177 0.000 1.268 71 F HN 0.740 nan 8.300 nan 0.000 0.475 72 E N 3.790 124.060 120.200 0.117 0.000 2.292 72 E HA 0.528 4.878 4.350 -0.000 0.000 0.272 72 E C -1.875 174.792 176.600 0.111 0.000 0.881 72 E CA -0.993 55.412 56.400 0.008 0.000 0.754 72 E CB 1.976 31.673 29.700 -0.005 0.000 1.201 72 E HN 0.866 nan 8.360 nan 0.000 0.425 73 M N 3.545 123.179 119.600 0.057 0.000 2.321 73 M HA 0.438 4.918 4.480 -0.000 0.000 0.315 73 M C -0.731 175.542 176.300 -0.044 0.000 1.052 73 M CA -0.754 54.535 55.300 -0.017 0.000 0.936 73 M CB 2.259 34.877 32.600 0.031 0.000 1.639 73 M HN 0.287 nan 8.290 nan 0.000 0.433 74 K N 1.523 121.883 120.400 -0.068 0.000 2.371 74 K HA 0.427 4.747 4.320 -0.000 0.000 0.251 74 K C -1.491 175.086 176.600 -0.038 0.000 0.934 74 K CA -0.707 55.556 56.287 -0.039 0.000 0.798 74 K CB 2.002 34.490 32.500 -0.020 0.000 1.204 74 K HN 0.545 nan 8.250 nan 0.000 0.427 75 D N 2.196 122.586 120.400 -0.016 0.000 2.362 75 D HA 0.270 4.910 4.640 -0.000 0.000 0.242 75 D C -0.304 176.007 176.300 0.019 0.000 1.132 75 D CA 0.106 54.109 54.000 0.005 0.000 0.907 75 D CB 0.658 41.467 40.800 0.015 0.000 1.195 75 D HN 0.428 nan 8.370 nan 0.000 0.429 76 I N -2.730 117.867 120.570 0.045 0.000 2.582 76 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 76 I C -0.551 175.643 176.117 0.129 0.000 1.066 76 I CA -1.171 60.170 61.300 0.068 0.000 1.053 76 I CB 1.784 39.812 38.000 0.045 0.000 1.241 76 I HN -0.062 nan 8.210 nan 0.000 0.421 77 K N 4.461 124.928 120.400 0.112 0.000 2.440 77 K HA 0.027 4.347 4.320 -0.000 0.000 0.275 77 K C -0.925 175.761 176.600 0.143 0.000 1.082 77 K CA 0.696 57.044 56.287 0.103 0.000 1.135 77 K CB -0.004 32.535 32.500 0.065 0.000 0.864 77 K HN 0.733 nan 8.250 nan 0.000 0.479 78 D N 2.261 122.693 120.400 0.053 0.000 3.078 78 D HA 0.071 4.711 4.640 -0.000 0.000 0.363 78 D C -1.037 175.245 176.300 -0.029 0.000 1.391 78 D CA -0.417 53.587 54.000 0.006 0.000 0.754 78 D CB -0.320 40.449 40.800 -0.050 0.000 1.238 78 D HN 0.227 nan 8.370 nan 0.000 0.500 79 Y N 1.034 121.334 120.300 -0.001 0.000 2.308 79 Y HA 0.307 4.857 4.550 -0.000 0.000 0.329 79 Y C 0.919 176.810 175.900 -0.015 0.000 1.111 79 Y CA -0.561 57.533 58.100 -0.011 0.000 1.179 79 Y CB 0.977 39.429 38.460 -0.013 0.000 1.201 79 Y HN -0.067 nan 8.280 nan 0.000 0.483 80 D N 4.884 125.356 120.400 0.119 0.000 2.341 80 D HA 0.143 4.783 4.640 -0.000 0.000 0.245 80 D C -2.494 173.822 176.300 0.027 0.000 1.106 80 D CA -1.287 52.753 54.000 0.066 0.000 0.905 80 D CB 0.980 41.817 40.800 0.061 0.000 1.202 80 D HN 0.205 nan 8.370 nan 0.000 0.426 81 P HA 0.227 nan 4.420 nan 0.000 0.267 81 P C -1.098 176.199 177.300 -0.005 0.000 1.205 81 P CA 0.232 63.346 63.100 0.023 0.000 0.765 81 P CB 0.715 32.439 31.700 0.040 0.000 0.828 82 A N 2.884 125.703 122.820 -0.002 0.000 2.594 82 A HA 0.369 4.689 4.320 -0.000 0.000 0.296 82 A C -0.180 177.468 177.584 0.107 0.000 1.061 82 A CA -0.497 51.529 52.037 -0.019 0.000 0.689 82 A CB 0.929 19.744 19.000 -0.308 0.000 1.280 82 A HN 0.436 nan 8.150 nan 0.000 0.406 83 D N 0.302 120.782 120.400 0.135 0.000 2.423 83 D HA 0.403 5.043 4.640 -0.000 0.000 0.212 83 D C 0.944 177.360 176.300 0.193 0.000 1.060 83 D CA 1.483 55.573 54.000 0.150 0.000 0.872 83 D CB 1.356 42.239 40.800 0.140 0.000 1.012 83 D HN 1.324 nan 8.370 nan 0.000 0.503 84 G N 0.632 109.573 108.800 0.234 0.000 2.320 84 G HA2 0.129 4.089 3.960 -0.000 0.000 0.274 84 G HA3 0.129 4.089 3.960 -0.000 0.000 0.274 84 G C -1.605 173.399 174.900 0.173 0.000 1.324 84 G CA -0.893 44.360 45.100 0.255 0.000 0.957 84 G HN 0.021 nan 8.290 nan 0.000 0.481 85 I N 0.224 120.860 120.570 0.109 0.000 2.910 85 I HA 0.798 4.967 4.170 -0.000 0.000 0.310 85 I C -0.370 175.780 176.117 0.055 0.000 1.043 85 I CA -1.101 60.202 61.300 0.005 0.000 1.053 85 I CB 2.206 40.076 38.000 -0.216 0.000 1.242 85 I HN 0.613 nan 8.210 nan 0.000 0.452 86 I N 3.408 124.030 120.570 0.087 0.000 2.586 86 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 86 I C -1.641 174.723 176.117 0.411 0.000 1.147 86 I CA -0.518 60.892 61.300 0.183 0.000 1.047 86 I CB 1.655 39.684 38.000 0.050 0.000 1.244 86 I HN 0.435 nan 8.210 nan 0.000 0.429 87 F N 10.077 130.208 119.950 0.301 0.000 2.421 87 F HA 0.602 5.129 4.527 -0.000 0.000 0.358 87 F C -1.107 174.839 175.800 0.244 0.000 1.115 87 F CA -0.544 57.630 58.000 0.289 0.000 1.160 87 F CB 0.478 39.685 39.000 0.345 0.000 1.123 87 F HN 0.304 nan 8.300 nan 0.000 0.508 88 F N 5.802 125.415 119.950 -0.560 0.000 2.640 88 F HA 0.824 5.351 4.527 -0.000 0.000 0.324 88 F C -1.490 173.908 175.800 -0.670 0.000 1.077 88 F CA -2.106 55.616 58.000 -0.463 0.000 0.965 88 F CB 1.088 39.941 39.000 -0.245 0.000 1.351 88 F HN 0.316 nan 8.300 nan 0.000 0.487 89 I N 0.496 120.882 120.570 -0.307 0.000 2.499 89 I HA 0.943 5.113 4.170 -0.000 0.000 0.288 89 I C -0.812 175.225 176.117 -0.133 0.000 1.048 89 I CA -1.036 59.941 61.300 -0.538 0.000 1.062 89 I CB 1.441 39.070 38.000 -0.617 0.000 1.238 89 I HN 1.035 nan 8.210 nan 0.000 0.426 90 A N 5.604 128.324 122.820 -0.166 0.000 2.588 90 A HA 0.904 5.224 4.320 -0.000 0.000 0.290 90 A C -3.074 174.414 177.584 -0.160 0.000 1.136 90 A CA -1.678 50.325 52.037 -0.056 0.000 0.681 90 A CB 1.423 20.500 19.000 0.128 0.000 1.282 90 A HN 0.511 nan 8.150 nan 0.000 0.421 91 P HA 0.074 nan 4.420 nan 0.000 0.265 91 P C 0.632 177.854 177.300 -0.129 0.000 1.193 91 P CA 0.515 63.498 63.100 -0.195 0.000 0.765 91 P CB 0.443 31.980 31.700 -0.272 0.000 0.823 92 E N 2.708 122.839 120.200 -0.115 0.000 2.114 92 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 92 E C 0.287 176.839 176.600 -0.079 0.000 1.008 92 E CA 1.796 58.136 56.400 -0.100 0.000 0.810 92 E CB -0.849 28.795 29.700 -0.093 0.000 0.739 92 E HN 0.536 nan 8.360 nan 0.000 0.456 93 D N 1.223 121.582 120.400 -0.069 0.000 2.841 93 D HA -0.004 4.635 4.640 -0.000 0.000 0.244 93 D C -0.479 175.793 176.300 -0.046 0.000 1.228 93 D CA 0.065 54.034 54.000 -0.052 0.000 0.872 93 D CB 0.236 41.011 40.800 -0.041 0.000 1.082 93 D HN -0.010 nan 8.370 nan 0.000 0.457 94 T N 0.388 114.915 114.554 -0.046 0.000 2.771 94 T HA 0.197 4.547 4.350 -0.000 0.000 0.291 94 T C -0.602 174.082 174.700 -0.026 0.000 0.954 94 T CA -0.490 61.592 62.100 -0.030 0.000 1.045 94 T CB 0.680 69.551 68.868 0.006 0.000 0.917 94 T HN 0.125 nan 8.240 nan 0.000 0.484 95 Q N 3.298 123.076 119.800 -0.037 0.000 2.484 95 Q HA 0.456 4.796 4.340 -0.000 0.000 0.285 95 Q C -0.220 175.740 176.000 -0.066 0.000 1.097 95 Q CA -0.869 54.910 55.803 -0.041 0.000 0.802 95 Q CB 2.124 30.842 28.738 -0.033 0.000 1.444 95 Q HN 0.733 nan 8.270 nan 0.000 0.429 96 I N 3.150 123.679 120.570 -0.069 0.000 2.664 96 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 96 I C -1.813 174.255 176.117 -0.083 0.000 1.154 96 I CA -1.221 60.021 61.300 -0.095 0.000 1.402 96 I CB 0.015 37.968 38.000 -0.080 0.000 1.395 96 I HN 0.187 nan 8.210 nan 0.000 0.545 97 P HA -0.146 nan 4.420 nan 0.000 0.248 97 P C -0.279 176.992 177.300 -0.049 0.000 1.127 97 P CA 0.127 63.183 63.100 -0.073 0.000 0.801 97 P CB 0.144 31.789 31.700 -0.091 0.000 0.732 98 A N 4.807 127.607 122.820 -0.034 0.000 2.572 98 A HA 0.318 4.638 4.320 -0.000 0.000 0.256 98 A C 1.579 179.151 177.584 -0.020 0.000 1.041 98 A CA 0.634 52.657 52.037 -0.024 0.000 0.790 98 A CB -1.171 17.819 19.000 -0.016 0.000 0.947 98 A HN 0.980 nan 8.150 nan 0.000 0.518 99 G N 2.264 111.052 108.800 -0.020 0.000 2.272 99 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.280 99 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.280 99 G C 0.359 175.250 174.900 -0.016 0.000 1.067 99 G CA 0.532 45.623 45.100 -0.015 0.000 0.902 99 G HN 1.693 nan 8.290 nan 0.000 0.500 100 S N -0.550 115.133 115.700 -0.029 0.000 2.533 100 S HA 0.394 4.864 4.470 -0.000 0.000 0.282 100 S C 2.107 176.695 174.600 -0.021 0.000 1.304 100 S CA -0.105 58.074 58.200 -0.034 0.000 1.063 100 S CB 0.115 63.277 63.200 -0.064 0.000 0.881 100 S HN 0.931 nan 8.310 nan 0.000 0.493 101 I N 3.034 123.602 120.570 -0.004 0.000 2.830 101 I HA 0.254 4.423 4.170 -0.000 0.000 0.263 101 I C 1.319 177.440 176.117 0.007 0.000 1.230 101 I CA 0.469 61.776 61.300 0.012 0.000 1.480 101 I CB -1.435 36.588 38.000 0.038 0.000 1.095 101 I HN 0.823 nan 8.210 nan 0.000 0.455 102 G N 1.370 110.162 108.800 -0.013 0.000 2.509 102 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.259 102 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.259 102 G C 0.648 175.555 174.900 0.010 0.000 1.169 102 G CA 0.224 45.307 45.100 -0.028 0.000 0.953 102 G HN 1.382 nan 8.290 nan 0.000 0.563 103 G N -0.844 107.967 108.800 0.020 0.000 2.634 103 G HA2 0.118 4.078 3.960 -0.000 0.000 0.309 103 G HA3 0.118 4.078 3.960 -0.000 0.000 0.309 103 G C 2.049 177.023 174.900 0.123 0.000 1.265 103 G CA 2.379 47.525 45.100 0.076 0.000 0.998 103 G HN 2.518 nan 8.290 nan 0.000 0.551 104 G N -0.365 108.595 108.800 0.267 0.000 2.586 104 G HA2 0.151 4.111 3.960 -0.000 0.000 0.215 104 G HA3 0.151 4.111 3.960 -0.000 0.000 0.215 104 G C 1.766 176.673 174.900 0.012 0.000 1.128 104 G CA 2.375 47.696 45.100 0.369 0.000 0.774 104 G HN 1.837 nan 8.290 nan 0.000 0.543 105 T N -1.641 112.886 114.554 -0.045 0.000 3.054 105 T HA 0.166 4.516 4.350 -0.000 0.000 0.259 105 T C 1.610 176.173 174.700 -0.227 0.000 1.092 105 T CA 0.457 62.424 62.100 -0.222 0.000 1.121 105 T CB -0.172 68.618 68.868 -0.130 0.000 0.912 105 T HN 0.498 nan 8.240 nan 0.000 0.489 106 L N 0.301 121.434 121.223 -0.150 0.000 4.555 106 L HA -0.200 4.139 4.340 -0.000 0.000 0.431 106 L C 1.061 177.773 176.870 -0.264 0.000 1.136 106 L CA 0.425 55.156 54.840 -0.181 0.000 0.972 106 L CB -2.718 39.227 42.059 -0.190 0.000 1.999 106 L HN 0.722 nan 8.230 nan 0.000 0.900 107 G N 0.058 108.711 108.800 -0.245 0.000 2.351 107 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.297 107 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.297 107 G C 0.363 175.005 174.900 -0.431 0.000 1.054 107 G CA 0.646 45.584 45.100 -0.269 0.000 1.123 107 G HN 1.304 nan 8.290 nan 0.000 0.512 108 V N -3.432 116.175 119.914 -0.512 0.000 3.968 108 V HA 0.672 4.792 4.120 -0.000 0.000 0.298 108 V C 0.369 176.117 176.094 -0.576 0.000 1.699 108 V CA 1.002 62.829 62.300 -0.788 0.000 1.282 108 V CB -0.071 30.893 31.823 -1.432 0.000 0.994 108 V HN 2.003 nan 8.190 nan 0.000 0.402 109 S N 0.477 115.993 115.700 -0.306 0.000 2.607 109 S HA 0.782 5.252 4.470 -0.000 0.000 0.273 109 S C -0.881 173.671 174.600 -0.080 0.000 1.148 109 S CA 0.066 58.204 58.200 -0.102 0.000 0.833 109 S CB 2.629 65.779 63.200 -0.083 0.000 1.130 109 S HN 0.498 nan 8.310 nan 0.000 0.470 110 D N 0.805 121.196 120.400 -0.015 0.000 2.453 110 D HA 0.403 5.042 4.640 -0.000 0.000 0.282 110 D C 1.285 177.616 176.300 0.051 0.000 1.222 110 D CA -0.248 53.757 54.000 0.008 0.000 1.079 110 D CB -0.904 39.909 40.800 0.023 0.000 1.128 110 D HN 0.443 nan 8.370 nan 0.000 0.568 111 T N -0.917 113.680 114.554 0.072 0.000 2.622 111 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 111 T C 1.650 176.464 174.700 0.190 0.000 1.047 111 T CA 1.161 63.334 62.100 0.121 0.000 1.159 111 T CB -0.273 68.641 68.868 0.076 0.000 0.863 111 T HN 0.264 nan 8.240 nan 0.000 0.422 112 K N 0.493 120.973 120.400 0.132 0.000 2.077 112 K HA -0.183 4.137 4.320 -0.000 0.000 0.213 112 K C 1.855 178.610 176.600 0.258 0.000 1.051 112 K CA 1.687 58.061 56.287 0.146 0.000 0.929 112 K CB -0.764 31.787 32.500 0.085 0.000 0.715 112 K HN 0.641 nan 8.250 nan 0.000 0.451 113 G N -1.705 107.199 108.800 0.175 0.000 2.227 113 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.168 113 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.168 113 G C 0.020 174.916 174.900 -0.007 0.000 1.006 113 G CA 0.278 45.395 45.100 0.029 0.000 0.684 113 G HN 0.636 nan 8.290 nan 0.000 0.489 114 A N -0.493 122.356 122.820 0.048 0.000 2.269 114 A HA 1.091 5.411 4.320 -0.000 0.000 0.327 114 A C 0.564 178.227 177.584 0.131 0.000 1.112 114 A CA 0.136 52.210 52.037 0.063 0.000 0.865 114 A CB 1.729 20.743 19.000 0.023 0.000 1.227 114 A HN 2.050 nan 8.150 nan 0.000 0.498 115 G N -1.400 107.507 108.800 0.178 0.000 2.411 115 G HA2 0.421 4.381 3.960 -0.000 0.000 0.295 115 G HA3 0.421 4.381 3.960 -0.000 0.000 0.295 115 G C -1.417 173.657 174.900 0.289 0.000 1.542 115 G CA -0.747 44.527 45.100 0.290 0.000 0.814 115 G HN 1.015 nan 8.290 nan 0.000 0.557 116 H N 0.314 119.484 119.070 0.167 0.000 3.067 116 H HA 0.556 5.111 4.556 -0.000 0.000 0.265 116 H C -0.380 175.061 175.328 0.189 0.000 1.234 116 H CA -0.361 55.732 56.048 0.075 0.000 1.452 116 H CB -0.150 29.641 29.762 0.048 0.000 1.527 116 H HN 0.609 nan 8.280 nan 0.000 0.486 117 F N 1.814 121.848 119.950 0.140 0.000 2.765 117 F HA 0.406 4.932 4.527 -0.000 0.000 0.313 117 F C -2.468 173.344 175.800 0.021 0.000 1.136 117 F CA -1.182 56.838 58.000 0.035 0.000 0.952 117 F CB 0.261 39.237 39.000 -0.039 0.000 1.268 117 F HN 0.003 nan 8.300 nan 0.000 0.441 118 V N 1.565 121.504 119.914 0.041 0.000 2.769 118 V HA 1.038 5.158 4.120 -0.000 0.000 0.312 118 V C 0.163 176.368 176.094 0.186 0.000 1.058 118 V CA -0.073 62.212 62.300 -0.024 0.000 0.952 118 V CB 1.502 33.313 31.823 -0.019 0.000 1.019 118 V HN 1.513 nan 8.190 nan 0.000 0.445 119 G N 1.395 110.298 108.800 0.171 0.000 2.361 119 G HA2 0.444 4.404 3.960 -0.000 0.000 0.299 119 G HA3 0.444 4.404 3.960 -0.000 0.000 0.299 119 G C -1.940 173.086 174.900 0.211 0.000 1.544 119 G CA -0.545 44.700 45.100 0.242 0.000 0.860 119 G HN 0.541 nan 8.290 nan 0.000 0.610 120 V N 1.051 121.114 119.914 0.248 0.000 2.472 120 V HA 0.663 4.783 4.120 -0.000 0.000 0.290 120 V C 0.255 176.324 176.094 -0.042 0.000 1.037 120 V CA -0.411 61.945 62.300 0.094 0.000 0.908 120 V CB 1.292 33.208 31.823 0.156 0.000 0.985 120 V HN 0.982 nan 8.190 nan 0.000 0.454 121 E N 3.178 123.225 120.200 -0.256 0.000 2.277 121 E HA 0.616 4.965 4.350 -0.000 0.000 0.266 121 E C -1.621 174.592 176.600 -0.646 0.000 0.901 121 E CA -0.783 55.448 56.400 -0.283 0.000 0.782 121 E CB 1.983 31.634 29.700 -0.081 0.000 1.228 121 E HN 0.406 nan 8.360 nan 0.000 0.424 122 F N 1.161 121.038 119.950 -0.122 0.000 2.530 122 F HA 0.214 4.741 4.527 -0.000 0.000 0.318 122 F C 0.109 175.881 175.800 -0.046 0.000 1.356 122 F CA -0.875 57.029 58.000 -0.159 0.000 1.135 122 F CB 0.630 39.414 39.000 -0.360 0.000 1.315 122 F HN 0.457 nan 8.300 nan 0.000 0.549 123 D N 1.377 121.730 120.400 -0.078 0.000 2.423 123 D HA 0.066 4.705 4.640 -0.000 0.000 0.238 123 D C 0.793 177.043 176.300 -0.083 0.000 1.142 123 D CA 0.750 54.656 54.000 -0.157 0.000 0.884 123 D CB 1.172 41.677 40.800 -0.491 0.000 1.199 123 D HN 0.442 nan 8.370 nan 0.000 0.438 124 T N 0.808 115.417 114.554 0.091 0.000 3.794 124 T HA 0.212 4.562 4.350 -0.000 0.000 0.300 124 T C -0.708 174.177 174.700 0.308 0.000 0.961 124 T CA -0.708 61.506 62.100 0.191 0.000 1.025 124 T CB -0.789 68.214 68.868 0.226 0.000 1.175 124 T HN 0.314 nan 8.240 nan 0.000 0.474 125 Y N 1.042 121.427 120.300 0.142 0.000 2.299 125 Y HA 0.546 5.096 4.550 -0.000 0.000 0.318 125 Y C -0.365 175.652 175.900 0.195 0.000 1.205 125 Y CA -1.153 57.039 58.100 0.153 0.000 1.106 125 Y CB 1.848 40.387 38.460 0.132 0.000 1.246 125 Y HN 0.234 nan 8.280 nan 0.000 0.415 126 S N 4.563 120.102 115.700 -0.269 0.000 2.589 126 S HA 0.069 4.539 4.470 -0.000 0.000 0.306 126 S C -0.471 173.970 174.600 -0.265 0.000 1.221 126 S CA 0.266 58.346 58.200 -0.201 0.000 1.159 126 S CB -0.602 62.471 63.200 -0.210 0.000 0.990 126 S HN 0.618 nan 8.310 nan 0.000 0.514 127 N N 3.468 122.156 118.700 -0.020 0.000 3.044 127 N HA 0.198 4.938 4.740 -0.000 0.000 0.254 127 N C 1.143 176.610 175.510 -0.072 0.000 1.253 127 N CA -0.068 52.982 53.050 -0.000 0.000 0.944 127 N CB 1.173 39.796 38.487 0.227 0.000 1.217 127 N HN 0.617 nan 8.380 nan 0.000 0.498 128 S N 0.990 116.627 115.700 -0.104 0.000 2.426 128 S HA -0.395 4.075 4.470 -0.000 0.000 0.253 128 S C 1.731 176.254 174.600 -0.129 0.000 1.104 128 S CA 1.730 59.872 58.200 -0.097 0.000 1.158 128 S CB -0.426 62.720 63.200 -0.090 0.000 1.043 128 S HN 0.690 nan 8.310 nan 0.000 0.443 129 E N 1.154 121.205 120.200 -0.248 0.000 2.219 129 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 129 E C 0.805 177.205 176.600 -0.333 0.000 0.998 129 E CA 1.368 57.551 56.400 -0.361 0.000 0.818 129 E CB -0.621 28.736 29.700 -0.572 0.000 0.741 129 E HN 0.813 nan 8.360 nan 0.000 0.477 130 Y N 0.968 121.283 120.300 0.026 0.000 2.658 130 Y HA 0.299 4.849 4.550 -0.000 0.000 0.276 130 Y C 0.206 176.115 175.900 0.014 0.000 1.167 130 Y CA -1.221 56.898 58.100 0.032 0.000 1.230 130 Y CB -0.368 38.128 38.460 0.060 0.000 1.144 130 Y HN -0.084 nan 8.280 nan 0.000 0.529 131 N N 1.205 119.951 118.700 0.078 0.000 2.710 131 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 131 N C -0.636 174.876 175.510 0.003 0.000 1.059 131 N CA 1.118 54.184 53.050 0.028 0.000 0.720 131 N CB -0.589 37.914 38.487 0.026 0.000 0.983 131 N HN 0.421 nan 8.380 nan 0.000 0.544 132 D N 0.368 120.781 120.400 0.021 0.000 2.361 132 D HA 0.233 4.872 4.640 -0.000 0.000 0.239 132 D C -1.656 174.529 176.300 -0.191 0.000 1.200 132 D CA -0.698 53.250 54.000 -0.087 0.000 0.915 132 D CB 0.474 41.340 40.800 0.110 0.000 1.170 132 D HN 0.111 nan 8.370 nan 0.000 0.444 133 P HA 0.148 nan 4.420 nan 0.000 0.275 133 P C -1.798 175.458 177.300 -0.072 0.000 1.266 133 P CA -0.725 62.244 63.100 -0.218 0.000 0.793 133 P CB 0.230 31.772 31.700 -0.264 0.000 1.074 134 P HA -0.053 nan 4.420 nan 0.000 0.225 134 P C 0.098 177.431 177.300 0.055 0.000 1.156 134 P CA 1.334 64.439 63.100 0.007 0.000 0.787 134 P CB 0.044 31.746 31.700 0.005 0.000 0.802 135 T N -3.714 110.907 114.554 0.112 0.000 2.858 135 T HA 0.317 4.667 4.350 -0.000 0.000 0.285 135 T C -0.420 174.455 174.700 0.292 0.000 1.052 135 T CA -0.916 61.279 62.100 0.159 0.000 1.009 135 T CB 0.730 69.669 68.868 0.119 0.000 1.241 135 T HN -0.245 nan 8.240 nan 0.000 0.542 136 D N 2.486 123.025 120.400 0.231 0.000 2.583 136 D HA 0.125 4.765 4.640 -0.000 0.000 0.232 136 D C 0.454 176.979 176.300 0.374 0.000 1.128 136 D CA 0.896 55.050 54.000 0.257 0.000 0.859 136 D CB 0.131 41.036 40.800 0.175 0.000 1.169 136 D HN 0.782 nan 8.370 nan 0.000 0.481 137 H N -1.642 117.621 119.070 0.321 0.000 2.943 137 H HA 0.706 5.261 4.556 -0.000 0.000 0.323 137 H C -1.210 174.274 175.328 0.260 0.000 1.296 137 H CA -1.045 55.176 56.048 0.289 0.000 1.155 137 H CB 0.700 30.563 29.762 0.169 0.000 1.882 137 H HN 0.092 nan 8.280 nan 0.000 0.553 138 V N -0.460 119.601 119.914 0.245 0.000 2.876 138 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 138 V C 0.173 176.291 176.094 0.040 0.000 1.085 138 V CA -0.125 62.154 62.300 -0.036 0.000 0.945 138 V CB 1.747 33.477 31.823 -0.155 0.000 1.017 138 V HN 1.191 nan 8.190 nan 0.000 0.428 139 G N 2.658 111.421 108.800 -0.062 0.000 2.698 139 G HA2 0.623 4.583 3.960 -0.000 0.000 0.293 139 G HA3 0.623 4.583 3.960 -0.000 0.000 0.293 139 G C -1.669 173.223 174.900 -0.013 0.000 1.437 139 G CA -0.603 44.508 45.100 0.019 0.000 0.852 139 G HN 0.412 nan 8.290 nan 0.000 0.499 140 I N 2.371 122.956 120.570 0.024 0.000 2.307 140 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 140 I C -0.673 175.466 176.117 0.037 0.000 1.054 140 I CA -0.857 60.469 61.300 0.043 0.000 1.218 140 I CB 0.727 38.760 38.000 0.055 0.000 1.398 140 I HN 0.311 nan 8.210 nan 0.000 0.475 141 D N 5.971 126.402 120.400 0.052 0.000 2.256 141 D HA 0.324 4.964 4.640 -0.000 0.000 0.250 141 D C -0.118 176.118 176.300 -0.108 0.000 1.093 141 D CA -0.165 53.843 54.000 0.012 0.000 0.882 141 D CB 3.094 43.974 40.800 0.132 0.000 1.185 141 D HN 0.112 nan 8.370 nan 0.000 0.437 142 V N 2.968 122.759 119.914 -0.205 0.000 2.380 142 V HA 0.158 4.278 4.120 -0.000 0.000 0.272 142 V C 0.342 176.190 176.094 -0.409 0.000 1.011 142 V CA -0.695 61.438 62.300 -0.278 0.000 0.826 142 V CB 0.052 31.791 31.823 -0.140 0.000 1.040 142 V HN 0.700 nan 8.190 nan 0.000 0.441 143 N N 1.813 120.031 118.700 -0.804 0.000 2.747 143 N HA -0.183 4.556 4.740 -0.000 0.000 0.249 143 N C -0.038 175.201 175.510 -0.452 0.000 1.107 143 N CA 0.971 53.575 53.050 -0.745 0.000 0.707 143 N CB -0.365 37.913 38.487 -0.349 0.000 1.054 143 N HN 0.675 nan 8.380 nan 0.000 0.555 144 S N -0.906 114.539 115.700 -0.424 0.000 2.583 144 S HA 0.251 4.721 4.470 -0.000 0.000 0.294 144 S C 0.432 175.051 174.600 0.031 0.000 1.121 144 S CA -0.353 57.798 58.200 -0.082 0.000 0.910 144 S CB 1.165 64.322 63.200 -0.072 0.000 1.102 144 S HN 0.424 nan 8.310 nan 0.000 0.451 145 V N 0.808 120.743 119.914 0.035 0.000 3.541 145 V HA 0.277 4.397 4.120 -0.000 0.000 0.272 145 V C 0.556 176.650 176.094 -0.001 0.000 1.215 145 V CA 1.401 63.688 62.300 -0.023 0.000 1.176 145 V CB -0.861 30.768 31.823 -0.323 0.000 0.854 145 V HN 0.760 nan 8.190 nan 0.000 0.496 146 D N 1.510 121.927 120.400 0.027 0.000 2.767 146 D HA 0.235 4.875 4.640 -0.000 0.000 0.241 146 D C 0.376 176.699 176.300 0.039 0.000 1.187 146 D CA -0.013 54.030 54.000 0.072 0.000 0.999 146 D CB -0.360 40.492 40.800 0.085 0.000 1.042 146 D HN 0.464 nan 8.370 nan 0.000 0.510 147 S N 0.364 116.095 115.700 0.052 0.000 2.952 147 S HA -0.120 4.350 4.470 -0.000 0.000 0.351 147 S C 1.716 176.326 174.600 0.017 0.000 1.211 147 S CA -0.371 57.853 58.200 0.040 0.000 1.002 147 S CB 1.043 64.287 63.200 0.073 0.000 0.702 147 S HN 0.319 nan 8.310 nan 0.000 0.495 148 V N 3.129 123.046 119.914 0.005 0.000 2.867 148 V HA -0.009 4.111 4.120 -0.000 0.000 0.260 148 V C 1.002 177.101 176.094 0.009 0.000 1.099 148 V CA 1.644 63.944 62.300 -0.001 0.000 1.122 148 V CB -0.891 30.927 31.823 -0.008 0.000 0.708 148 V HN 0.841 nan 8.190 nan 0.000 0.490 149 K N -0.499 119.912 120.400 0.019 0.000 2.636 149 K HA 0.390 4.710 4.320 -0.000 0.000 0.268 149 K C -1.064 175.558 176.600 0.037 0.000 0.958 149 K CA -0.105 56.196 56.287 0.022 0.000 0.875 149 K CB 1.840 34.354 32.500 0.023 0.000 1.382 149 K HN 0.157 nan 8.250 nan 0.000 0.405 150 T N -1.014 113.563 114.554 0.038 0.000 2.883 150 T HA 0.761 5.111 4.350 -0.000 0.000 0.296 150 T C -0.656 174.090 174.700 0.078 0.000 1.117 150 T CA -0.599 61.545 62.100 0.073 0.000 1.006 150 T CB 1.553 70.465 68.868 0.072 0.000 1.191 150 T HN 0.638 nan 8.240 nan 0.000 0.508 151 V N -2.118 117.871 119.914 0.124 0.000 3.078 151 V HA 0.880 5.000 4.120 -0.000 0.000 0.311 151 V C -3.336 172.881 176.094 0.206 0.000 1.138 151 V CA -2.983 59.396 62.300 0.132 0.000 1.007 151 V CB 1.686 33.580 31.823 0.119 0.000 1.045 151 V HN 0.776 nan 8.190 nan 0.000 0.432 152 P HA 0.363 nan 4.420 nan 0.000 0.275 152 P C -1.463 176.044 177.300 0.345 0.000 1.227 152 P CA 0.391 63.631 63.100 0.233 0.000 0.781 152 P CB 0.524 32.315 31.700 0.152 0.000 0.906 153 W N 2.902 124.285 121.300 0.139 0.000 3.624 153 W HA 0.582 5.242 4.660 -0.000 0.000 0.359 153 W C -1.433 175.156 176.519 0.118 0.000 1.122 153 W CA -0.210 57.217 57.345 0.136 0.000 1.009 153 W CB 1.013 30.582 29.460 0.181 0.000 1.586 153 W HN 0.210 nan 8.180 nan 0.000 0.610 154 N N 0.979 119.155 118.700 -0.872 0.000 2.905 154 N HA 0.191 4.931 4.740 -0.000 0.000 0.255 154 N C -1.984 172.882 175.510 -1.072 0.000 1.199 154 N CA -0.191 52.438 53.050 -0.700 0.000 0.911 154 N CB 1.406 39.628 38.487 -0.442 0.000 1.550 154 N HN 0.311 nan 8.380 nan 0.000 0.599 155 S N 2.335 117.678 115.700 -0.595 0.000 2.505 155 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 155 S C -0.428 174.012 174.600 -0.267 0.000 1.274 155 S CA -0.265 57.691 58.200 -0.405 0.000 1.053 155 S CB 0.146 63.342 63.200 -0.008 0.000 0.919 155 S HN 0.302 nan 8.310 nan 0.000 0.490 156 V N 5.593 125.355 119.914 -0.253 0.000 2.357 156 V HA 0.335 4.455 4.120 -0.000 0.000 0.284 156 V C 0.561 176.596 176.094 -0.099 0.000 1.018 156 V CA -0.774 61.428 62.300 -0.163 0.000 0.841 156 V CB 1.268 32.988 31.823 -0.173 0.000 0.991 156 V HN 0.988 nan 8.190 nan 0.000 0.437 157 S N 4.572 120.232 115.700 -0.066 0.000 2.642 157 S HA 0.215 4.685 4.470 -0.000 0.000 0.308 157 S C 1.481 176.054 174.600 -0.045 0.000 1.255 157 S CA 0.878 59.051 58.200 -0.043 0.000 1.057 157 S CB -0.128 63.055 63.200 -0.028 0.000 0.785 157 S HN 2.142 nan 8.310 nan 0.000 0.500 158 G N 2.998 111.775 108.800 -0.038 0.000 2.233 158 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.270 158 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.270 158 G C 0.240 175.112 174.900 -0.048 0.000 1.011 158 G CA 0.409 45.489 45.100 -0.033 0.000 0.762 158 G HN 1.481 nan 8.290 nan 0.000 0.511 159 A N -0.859 121.917 122.820 -0.072 0.000 2.303 159 A HA 0.799 5.119 4.320 -0.000 0.000 0.317 159 A C 0.277 177.783 177.584 -0.130 0.000 1.149 159 A CA -0.229 51.751 52.037 -0.094 0.000 0.822 159 A CB 1.659 20.590 19.000 -0.115 0.000 1.131 159 A HN 0.989 nan 8.150 nan 0.000 0.493 160 V N 2.711 122.549 119.914 -0.127 0.000 2.481 160 V HA 0.377 4.496 4.120 -0.000 0.000 0.286 160 V C 0.388 176.340 176.094 -0.237 0.000 1.042 160 V CA -0.286 61.914 62.300 -0.167 0.000 0.928 160 V CB 1.285 33.053 31.823 -0.092 0.000 0.986 160 V HN 0.702 nan 8.190 nan 0.000 0.462 161 V N 4.044 123.706 119.914 -0.420 0.000 3.336 161 V HA 0.652 4.772 4.120 -0.000 0.000 0.314 161 V C -0.196 175.725 176.094 -0.288 0.000 1.088 161 V CA -0.973 61.053 62.300 -0.456 0.000 1.033 161 V CB 1.800 32.957 31.823 -1.109 0.000 1.181 161 V HN 0.756 nan 8.190 nan 0.000 0.449 162 K N 1.106 121.363 120.400 -0.238 0.000 2.731 162 K HA 0.505 4.824 4.320 -0.000 0.000 0.257 162 K C -1.794 174.670 176.600 -0.226 0.000 1.032 162 K CA -0.175 56.001 56.287 -0.185 0.000 0.983 162 K CB 1.858 34.296 32.500 -0.104 0.000 1.248 162 K HN 0.389 nan 8.250 nan 0.000 0.484 163 V N 1.700 121.379 119.914 -0.392 0.000 2.628 163 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 163 V C -0.151 175.699 176.094 -0.407 0.000 1.045 163 V CA -0.554 61.470 62.300 -0.460 0.000 0.905 163 V CB 2.158 33.496 31.823 -0.810 0.000 0.997 163 V HN 0.656 nan 8.190 nan 0.000 0.436 164 T N 3.485 117.916 114.554 -0.205 0.000 2.890 164 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 164 T C -0.653 174.037 174.700 -0.017 0.000 0.993 164 T CA -0.367 61.674 62.100 -0.097 0.000 0.979 164 T CB 1.490 70.326 68.868 -0.055 0.000 0.967 164 T HN 0.353 nan 8.240 nan 0.000 0.441 165 V N 4.802 124.748 119.914 0.054 0.000 2.581 165 V HA 0.652 4.772 4.120 -0.000 0.000 0.303 165 V C -0.351 175.847 176.094 0.174 0.000 1.041 165 V CA -0.867 61.533 62.300 0.166 0.000 0.907 165 V CB 1.768 33.780 31.823 0.316 0.000 0.994 165 V HN 0.802 nan 8.190 nan 0.000 0.442 166 I N 3.981 124.621 120.570 0.116 0.000 2.534 166 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 166 I C -1.697 174.368 176.117 -0.087 0.000 1.077 166 I CA -0.657 60.645 61.300 0.004 0.000 1.051 166 I CB 2.209 40.191 38.000 -0.030 0.000 1.234 166 I HN 0.669 nan 8.210 nan 0.000 0.425 167 Y N 5.975 125.963 120.300 -0.520 0.000 2.464 167 Y HA 0.348 4.898 4.550 -0.000 0.000 0.326 167 Y C -0.445 175.231 175.900 -0.374 0.000 0.969 167 Y CA -1.006 56.743 58.100 -0.585 0.000 1.270 167 Y CB 0.761 38.460 38.460 -1.269 0.000 1.103 167 Y HN 0.499 nan 8.280 nan 0.000 0.491 168 D N 3.496 123.509 120.400 -0.645 0.000 2.374 168 D HA 0.040 4.680 4.640 -0.000 0.000 0.240 168 D C 1.080 176.992 176.300 -0.648 0.000 1.229 168 D CA 0.505 54.207 54.000 -0.495 0.000 0.895 168 D CB 1.127 41.756 40.800 -0.285 0.000 1.046 168 D HN 0.644 nan 8.370 nan 0.000 0.498 169 S N 2.287 117.689 115.700 -0.496 0.000 2.402 169 S HA -0.269 4.201 4.470 -0.000 0.000 0.233 169 S C 1.863 176.351 174.600 -0.185 0.000 1.030 169 S CA 1.341 59.359 58.200 -0.302 0.000 1.003 169 S CB -0.654 62.521 63.200 -0.042 0.000 0.813 169 S HN 0.471 nan 8.310 nan 0.000 0.477 170 S N 1.408 117.014 115.700 -0.155 0.000 2.469 170 S HA -0.066 4.404 4.470 -0.000 0.000 0.238 170 S C 1.660 176.197 174.600 -0.104 0.000 0.998 170 S CA 1.245 59.386 58.200 -0.098 0.000 0.957 170 S CB -0.891 62.262 63.200 -0.077 0.000 0.764 170 S HN 0.906 nan 8.310 nan 0.000 0.514 171 T N -2.723 111.738 114.554 -0.156 0.000 3.041 171 T HA 0.357 4.706 4.350 -0.000 0.000 0.276 171 T C 0.319 174.942 174.700 -0.129 0.000 0.948 171 T CA -0.126 61.903 62.100 -0.119 0.000 0.885 171 T CB -0.337 68.467 68.868 -0.107 0.000 1.175 171 T HN 0.347 nan 8.240 nan 0.000 0.529 172 K N 1.201 121.456 120.400 -0.242 0.000 3.230 172 K HA -0.118 4.202 4.320 -0.000 0.000 0.285 172 K C -0.756 175.809 176.600 -0.059 0.000 1.196 172 K CA 0.866 57.048 56.287 -0.174 0.000 0.838 172 K CB -2.523 30.005 32.500 0.046 0.000 1.262 172 K HN 0.473 nan 8.250 nan 0.000 0.492 173 T N 1.821 116.250 114.554 -0.209 0.000 2.762 173 T HA 0.334 4.684 4.350 -0.000 0.000 0.303 173 T C -0.233 174.462 174.700 -0.008 0.000 0.977 173 T CA -0.617 61.445 62.100 -0.062 0.000 0.961 173 T CB 0.671 69.494 68.868 -0.075 0.000 0.944 173 T HN 0.182 nan 8.240 nan 0.000 0.481 174 L N 4.211 125.553 121.223 0.198 0.000 2.278 174 L HA 0.595 4.935 4.340 -0.000 0.000 0.287 174 L C 0.071 177.025 176.870 0.140 0.000 1.072 174 L CA 0.223 55.221 54.840 0.263 0.000 0.819 174 L CB 0.867 43.122 42.059 0.327 0.000 1.176 174 L HN 0.493 nan 8.230 nan 0.000 0.435 175 S N 4.272 120.031 115.700 0.100 0.000 2.502 175 S HA 0.824 5.294 4.470 -0.000 0.000 0.304 175 S C -0.910 173.742 174.600 0.086 0.000 1.097 175 S CA -0.583 57.660 58.200 0.070 0.000 1.045 175 S CB 1.156 64.373 63.200 0.028 0.000 1.019 175 S HN 0.463 nan 8.310 nan 0.000 0.481 176 V N 3.085 123.045 119.914 0.077 0.000 2.715 176 V HA 0.899 5.019 4.120 -0.000 0.000 0.310 176 V C -0.016 176.103 176.094 0.043 0.000 1.054 176 V CA -0.795 61.550 62.300 0.074 0.000 0.928 176 V CB 1.614 33.487 31.823 0.084 0.000 1.007 176 V HN 1.038 nan 8.190 nan 0.000 0.437 177 A N 3.804 126.639 122.820 0.025 0.000 2.466 177 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 177 A C -0.685 176.897 177.584 -0.002 0.000 1.234 177 A CA -0.387 51.659 52.037 0.015 0.000 0.752 177 A CB 0.911 19.914 19.000 0.005 0.000 1.153 177 A HN 0.588 nan 8.150 nan 0.000 0.458 178 V N 1.278 121.205 119.914 0.023 0.000 3.083 178 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 178 V C 0.523 176.653 176.094 0.060 0.000 1.077 178 V CA -0.032 62.282 62.300 0.023 0.000 1.073 178 V CB 1.730 33.567 31.823 0.023 0.000 1.081 178 V HN 0.821 nan 8.190 nan 0.000 0.474 179 T N 2.428 117.019 114.554 0.062 0.000 3.160 179 T HA 0.268 4.618 4.350 -0.000 0.000 0.344 179 T C -0.416 174.330 174.700 0.077 0.000 0.981 179 T CA -0.643 61.492 62.100 0.058 0.000 1.170 179 T CB 0.167 69.032 68.868 -0.004 0.000 1.016 179 T HN 0.657 nan 8.240 nan 0.000 0.492 180 N N 1.767 120.550 118.700 0.138 0.000 2.374 180 N HA 0.062 4.802 4.740 -0.000 0.000 0.241 180 N C 1.208 176.716 175.510 -0.002 0.000 1.262 180 N CA -0.039 53.058 53.050 0.078 0.000 0.880 180 N CB 0.496 39.005 38.487 0.036 0.000 1.105 180 N HN 0.568 nan 8.380 nan 0.000 0.438 181 D N 1.120 121.493 120.400 -0.045 0.000 2.204 181 D HA -0.303 4.337 4.640 -0.000 0.000 0.189 181 D C 1.226 177.504 176.300 -0.036 0.000 1.006 181 D CA 2.418 56.386 54.000 -0.054 0.000 0.855 181 D CB -0.143 40.614 40.800 -0.071 0.000 0.946 181 D HN 0.799 nan 8.370 nan 0.000 0.448 182 N N -1.649 117.029 118.700 -0.036 0.000 2.061 182 N HA -0.065 4.675 4.740 -0.000 0.000 0.193 182 N C 1.632 177.134 175.510 -0.013 0.000 1.030 182 N CA 2.048 55.083 53.050 -0.026 0.000 0.856 182 N CB -0.380 38.089 38.487 -0.029 0.000 1.023 182 N HN 0.396 nan 8.380 nan 0.000 0.424 183 G N -1.369 107.429 108.800 -0.003 0.000 3.511 183 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 183 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 183 G C -1.151 173.762 174.900 0.020 0.000 1.001 183 G CA -0.075 45.028 45.100 0.005 0.000 0.877 183 G HN 0.295 nan 8.290 nan 0.000 0.450 184 D N 2.503 122.920 120.400 0.029 0.000 2.458 184 D HA 0.335 4.975 4.640 -0.000 0.000 0.243 184 D C 1.228 177.574 176.300 0.077 0.000 1.146 184 D CA 0.443 54.471 54.000 0.048 0.000 0.877 184 D CB 1.333 42.163 40.800 0.050 0.000 1.176 184 D HN 0.763 nan 8.370 nan 0.000 0.461 185 I N -1.623 118.989 120.570 0.071 0.000 2.713 185 I HA 0.418 4.588 4.170 -0.000 0.000 0.300 185 I C -0.293 175.891 176.117 0.113 0.000 1.009 185 I CA -0.472 60.877 61.300 0.082 0.000 1.305 185 I CB 1.333 39.362 38.000 0.050 0.000 1.430 185 I HN 0.002 nan 8.210 nan 0.000 0.546 186 T N 2.650 117.280 114.554 0.127 0.000 2.963 186 T HA 0.336 4.686 4.350 -0.000 0.000 0.328 186 T C -0.059 174.694 174.700 0.088 0.000 1.048 186 T CA -0.640 61.547 62.100 0.145 0.000 1.033 186 T CB 0.809 69.829 68.868 0.253 0.000 1.010 186 T HN 0.881 nan 8.240 nan 0.000 0.469 187 T N 1.386 115.983 114.554 0.072 0.000 2.909 187 T HA 0.839 5.189 4.350 -0.000 0.000 0.286 187 T C -0.159 174.571 174.700 0.052 0.000 1.002 187 T CA -0.842 61.289 62.100 0.052 0.000 1.074 187 T CB 1.327 70.220 68.868 0.041 0.000 0.984 187 T HN 0.655 nan 8.240 nan 0.000 0.495 188 I N 0.648 121.244 120.570 0.043 0.000 2.787 188 I HA 0.654 4.824 4.170 -0.000 0.000 0.294 188 I C -1.478 174.665 176.117 0.044 0.000 1.365 188 I CA -0.756 60.569 61.300 0.041 0.000 1.029 188 I CB 1.562 39.583 38.000 0.034 0.000 1.313 188 I HN 1.144 nan 8.210 nan 0.000 0.431 189 A N 4.848 127.694 122.820 0.044 0.000 2.567 189 A HA 0.927 5.247 4.320 -0.000 0.000 0.289 189 A C -1.453 176.161 177.584 0.050 0.000 1.177 189 A CA -0.409 51.658 52.037 0.051 0.000 0.694 189 A CB 2.111 21.135 19.000 0.039 0.000 1.292 189 A HN 0.758 nan 8.150 nan 0.000 0.425 190 Q N -1.157 118.678 119.800 0.059 0.000 2.849 190 Q HA 0.440 4.780 4.340 -0.000 0.000 0.267 190 Q C -2.075 173.968 176.000 0.071 0.000 0.957 190 Q CA -0.400 55.436 55.803 0.054 0.000 0.856 190 Q CB 1.141 29.910 28.738 0.053 0.000 1.740 190 Q HN 1.585 nan 8.270 nan 0.000 0.441 191 V N 1.534 121.481 119.914 0.056 0.000 2.353 191 V HA 0.739 4.859 4.120 -0.000 0.000 0.264 191 V C -0.180 175.963 176.094 0.082 0.000 1.049 191 V CA -0.590 61.751 62.300 0.069 0.000 0.896 191 V CB 0.498 32.342 31.823 0.035 0.000 1.025 191 V HN 0.513 nan 8.190 nan 0.000 0.475 192 V N 3.403 123.404 119.914 0.145 0.000 2.555 192 V HA 0.460 4.580 4.120 -0.000 0.000 0.302 192 V C -0.248 175.940 176.094 0.156 0.000 1.038 192 V CA -0.380 61.983 62.300 0.105 0.000 0.887 192 V CB 2.091 33.960 31.823 0.076 0.000 0.991 192 V HN 0.872 nan 8.190 nan 0.000 0.434 193 D N 3.504 123.946 120.400 0.070 0.000 2.518 193 D HA 0.290 4.930 4.640 -0.000 0.000 0.230 193 D C 1.033 177.330 176.300 -0.005 0.000 1.138 193 D CA -0.200 53.838 54.000 0.064 0.000 0.964 193 D CB 0.847 41.644 40.800 -0.005 0.000 1.011 193 D HN 0.496 nan 8.370 nan 0.000 0.517 194 L N 2.236 123.462 121.223 0.004 0.000 2.556 194 L HA -0.138 4.201 4.340 -0.000 0.000 0.230 194 L C 2.284 179.108 176.870 -0.076 0.000 1.163 194 L CA 0.861 55.676 54.840 -0.040 0.000 0.819 194 L CB -0.099 41.902 42.059 -0.097 0.000 0.939 194 L HN 0.269 nan 8.230 nan 0.000 0.452 195 K N 0.485 120.756 120.400 -0.215 0.000 2.211 195 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 195 K C 1.754 177.935 176.600 -0.697 0.000 1.052 195 K CA 0.932 56.785 56.287 -0.724 0.000 0.973 195 K CB 0.162 32.335 32.500 -0.544 0.000 0.766 195 K HN 0.218 nan 8.250 nan 0.000 0.466 196 A N 0.207 122.832 122.820 -0.325 0.000 2.348 196 A HA 0.175 4.495 4.320 -0.000 0.000 0.224 196 A C 1.158 178.679 177.584 -0.105 0.000 1.227 196 A CA -0.044 51.862 52.037 -0.218 0.000 0.885 196 A CB 0.283 19.189 19.000 -0.156 0.000 0.933 196 A HN 0.042 nan 8.150 nan 0.000 0.506 197 K N -0.798 119.565 120.400 -0.062 0.000 2.412 197 K HA 0.452 4.772 4.320 -0.000 0.000 0.202 197 K C 0.037 176.721 176.600 0.141 0.000 1.102 197 K CA 0.402 56.692 56.287 0.004 0.000 1.027 197 K CB 0.416 32.901 32.500 -0.025 0.000 0.931 197 K HN 0.443 nan 8.250 nan 0.000 0.557 198 L N 1.048 122.355 121.223 0.139 0.000 2.250 198 L HA 0.511 4.851 4.340 -0.000 0.000 0.252 198 L C -2.496 174.575 176.870 0.336 0.000 1.054 198 L CA -2.167 52.796 54.840 0.205 0.000 0.856 198 L CB 2.218 44.343 42.059 0.110 0.000 1.443 198 L HN -0.192 nan 8.230 nan 0.000 0.427 199 P HA 0.246 nan 4.420 nan 0.000 0.296 199 P C -0.236 177.211 177.300 0.245 0.000 1.301 199 P CA -0.471 62.827 63.100 0.329 0.000 0.862 199 P CB 1.770 33.533 31.700 0.105 0.000 1.046 200 E N 1.303 121.402 120.200 -0.168 0.000 2.301 200 E HA -0.245 4.105 4.350 -0.000 0.000 0.224 200 E C 0.141 176.501 176.600 -0.400 0.000 1.092 200 E CA 1.671 57.432 56.400 -1.064 0.000 0.913 200 E CB -0.099 28.988 29.700 -1.021 0.000 0.776 200 E HN 0.473 nan 8.360 nan 0.000 0.465 201 R N -0.227 120.161 120.500 -0.187 0.000 2.494 201 R HA 0.414 4.754 4.340 -0.000 0.000 0.305 201 R C -0.396 175.860 176.300 -0.073 0.000 0.959 201 R CA -0.483 55.556 56.100 -0.102 0.000 0.864 201 R CB 2.246 32.484 30.300 -0.104 0.000 1.159 201 R HN -0.023 nan 8.270 nan 0.000 0.446 202 V N -1.519 118.351 119.914 -0.074 0.000 3.105 202 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 202 V C -1.124 174.869 176.094 -0.168 0.000 1.287 202 V CA -1.051 61.158 62.300 -0.152 0.000 1.066 202 V CB 2.453 34.129 31.823 -0.246 0.000 1.105 202 V HN 0.615 nan 8.190 nan 0.000 0.462 203 K N 0.339 120.580 120.400 -0.266 0.000 2.426 203 K HA 0.675 4.995 4.320 -0.000 0.000 0.251 203 K C -1.909 174.427 176.600 -0.440 0.000 0.941 203 K CA -0.331 55.826 56.287 -0.217 0.000 0.808 203 K CB 2.374 34.768 32.500 -0.178 0.000 1.265 203 K HN 0.574 nan 8.250 nan 0.000 0.432 204 F N 0.144 119.916 119.950 -0.296 0.000 2.440 204 F HA 0.698 5.225 4.527 -0.000 0.000 0.328 204 F C 0.901 176.362 175.800 -0.565 0.000 1.070 204 F CA -0.001 57.722 58.000 -0.461 0.000 1.011 204 F CB 2.193 41.083 39.000 -0.183 0.000 1.226 204 F HN 0.645 nan 8.300 nan 0.000 0.491 205 G N 0.607 108.803 108.800 -1.007 0.000 2.368 205 G HA2 0.503 4.463 3.960 -0.000 0.000 0.293 205 G HA3 0.503 4.463 3.960 -0.000 0.000 0.293 205 G C -2.388 171.730 174.900 -1.304 0.000 1.467 205 G CA -0.820 43.597 45.100 -1.139 0.000 0.804 205 G HN 0.199 nan 8.290 nan 0.000 0.535 206 F N 0.593 120.250 119.950 -0.488 0.000 2.482 206 F HA 0.822 5.349 4.527 -0.000 0.000 0.331 206 F C 0.582 176.416 175.800 0.057 0.000 1.115 206 F CA -1.225 56.642 58.000 -0.222 0.000 0.955 206 F CB 2.426 41.224 39.000 -0.337 0.000 1.136 206 F HN 0.415 nan 8.300 nan 0.000 0.452 207 S N 1.861 117.782 115.700 0.368 0.000 2.521 207 S HA 0.926 5.396 4.470 -0.000 0.000 0.295 207 S C -1.126 173.443 174.600 -0.053 0.000 1.098 207 S CA -0.354 57.905 58.200 0.099 0.000 0.999 207 S CB 1.169 64.277 63.200 -0.154 0.000 1.034 207 S HN 0.908 nan 8.310 nan 0.000 0.483 208 A N 2.683 125.417 122.820 -0.143 0.000 2.449 208 A HA 0.866 5.185 4.320 -0.000 0.000 0.302 208 A C -0.209 177.204 177.584 -0.285 0.000 1.048 208 A CA -0.470 51.404 52.037 -0.272 0.000 0.708 208 A CB 1.563 20.286 19.000 -0.462 0.000 1.274 208 A HN 1.266 nan 8.150 nan 0.000 0.410 209 S N 0.732 116.274 115.700 -0.264 0.000 2.911 209 S HA 1.005 5.474 4.470 -0.000 0.000 0.319 209 S C 0.160 174.675 174.600 -0.142 0.000 1.154 209 S CA -0.176 57.915 58.200 -0.181 0.000 0.857 209 S CB 1.311 64.436 63.200 -0.125 0.000 1.279 209 S HN 2.340 nan 8.310 nan 0.000 0.593 210 G N -0.345 108.408 108.800 -0.078 0.000 2.561 210 G HA2 0.649 4.609 3.960 -0.000 0.000 0.310 210 G HA3 0.649 4.609 3.960 -0.000 0.000 0.310 210 G C -0.808 174.073 174.900 -0.032 0.000 1.292 210 G CA -0.005 45.068 45.100 -0.046 0.000 0.811 210 G HN 1.601 nan 8.290 nan 0.000 0.482 211 S N -1.763 113.916 115.700 -0.034 0.000 3.132 211 S HA 0.613 5.082 4.470 -0.000 0.000 0.322 211 S C 0.930 175.535 174.600 0.008 0.000 1.124 211 S CA -0.040 58.154 58.200 -0.010 0.000 0.906 211 S CB 1.103 64.293 63.200 -0.017 0.000 1.349 211 S HN 1.059 nan 8.310 nan 0.000 0.686 212 L N 0.117 121.363 121.223 0.039 0.000 2.286 212 L HA 0.384 4.724 4.340 -0.000 0.000 0.203 212 L C 2.091 179.056 176.870 0.157 0.000 1.068 212 L CA 1.207 56.098 54.840 0.085 0.000 0.811 212 L CB -0.805 41.295 42.059 0.069 0.000 0.989 212 L HN 0.876 nan 8.230 nan 0.000 0.467 213 G N -0.420 108.437 108.800 0.095 0.000 2.430 213 G HA2 0.058 4.018 3.960 -0.000 0.000 0.216 213 G HA3 0.058 4.018 3.960 -0.000 0.000 0.216 213 G C 0.725 175.698 174.900 0.122 0.000 1.146 213 G CA 0.480 45.638 45.100 0.097 0.000 0.793 213 G HN 0.453 nan 8.290 nan 0.000 0.537 214 G N -0.238 108.566 108.800 0.006 0.000 2.416 214 G HA2 0.678 4.638 3.960 -0.000 0.000 0.324 214 G HA3 0.678 4.638 3.960 -0.000 0.000 0.324 214 G C -0.755 174.121 174.900 -0.040 0.000 1.194 214 G CA -0.708 44.349 45.100 -0.071 0.000 0.922 214 G HN 0.286 nan 8.290 nan 0.000 0.467 215 R N 0.606 121.083 120.500 -0.037 0.000 2.692 215 R HA 0.576 4.916 4.340 -0.000 0.000 0.269 215 R C -1.017 175.260 176.300 -0.038 0.000 1.030 215 R CA -0.899 55.142 56.100 -0.100 0.000 0.882 215 R CB 2.401 32.471 30.300 -0.384 0.000 1.250 215 R HN 0.832 nan 8.270 nan 0.000 0.465 216 Q N 0.676 120.493 119.800 0.028 0.000 2.900 216 Q HA 0.401 4.741 4.340 -0.000 0.000 0.297 216 Q C -1.341 174.669 176.000 0.016 0.000 0.889 216 Q CA -0.974 54.819 55.803 -0.017 0.000 0.777 216 Q CB 0.941 29.619 28.738 -0.100 0.000 1.518 216 Q HN 0.435 nan 8.270 nan 0.000 0.430 217 I N 1.692 122.221 120.570 -0.070 0.000 2.395 217 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 217 I C -0.896 175.151 176.117 -0.117 0.000 1.023 217 I CA -0.559 60.745 61.300 0.007 0.000 1.350 217 I CB 0.448 38.452 38.000 0.006 0.000 1.409 217 I HN 0.533 nan 8.210 nan 0.000 0.507 218 H N 6.379 125.473 119.070 0.039 0.000 2.727 218 H HA 0.599 5.155 4.556 -0.000 0.000 0.330 218 H C -0.853 174.508 175.328 0.055 0.000 0.986 218 H CA -0.464 55.618 56.048 0.057 0.000 1.251 218 H CB 1.229 31.003 29.762 0.020 0.000 1.493 218 H HN 0.353 nan 8.280 nan 0.000 0.515 219 L N 3.417 124.742 121.223 0.171 0.000 2.354 219 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 219 L C -0.538 176.424 176.870 0.153 0.000 1.005 219 L CA -1.027 53.900 54.840 0.144 0.000 0.819 219 L CB 2.178 44.310 42.059 0.122 0.000 1.311 219 L HN 0.519 nan 8.230 nan 0.000 0.423 220 I N 2.262 122.928 120.570 0.160 0.000 2.502 220 I HA 0.299 4.469 4.170 -0.000 0.000 0.276 220 I C 1.109 177.448 176.117 0.369 0.000 1.057 220 I CA -0.263 61.154 61.300 0.196 0.000 1.163 220 I CB 1.082 39.146 38.000 0.107 0.000 1.288 220 I HN 0.726 nan 8.210 nan 0.000 0.479 221 R N 2.843 123.518 120.500 0.292 0.000 2.103 221 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 221 R C 0.308 176.806 176.300 0.330 0.000 1.142 221 R CA 1.370 57.634 56.100 0.273 0.000 0.960 221 R CB 0.120 30.518 30.300 0.163 0.000 0.858 221 R HN 0.790 nan 8.270 nan 0.000 0.439 222 S N -2.532 113.422 115.700 0.424 0.000 2.606 222 S HA 0.279 4.749 4.470 -0.000 0.000 0.290 222 S C -2.017 172.967 174.600 0.641 0.000 1.103 222 S CA -1.188 57.258 58.200 0.410 0.000 0.870 222 S CB 1.039 64.364 63.200 0.207 0.000 1.077 222 S HN 0.302 nan 8.310 nan 0.000 0.448 223 W N 3.370 124.971 121.300 0.501 0.000 2.883 223 W HA 0.763 5.422 4.660 -0.000 0.000 0.335 223 W C -1.231 175.446 176.519 0.263 0.000 1.083 223 W CA -0.495 57.168 57.345 0.529 0.000 1.233 223 W CB 1.943 31.865 29.460 0.770 0.000 1.412 223 W HN 1.313 nan 8.180 nan 0.000 0.490 224 S N 5.675 121.499 115.700 0.207 0.000 2.672 224 S HA 0.708 5.178 4.470 -0.000 0.000 0.291 224 S C -1.484 172.850 174.600 -0.444 0.000 1.145 224 S CA -0.560 57.444 58.200 -0.327 0.000 1.013 224 S CB 1.344 64.445 63.200 -0.166 0.000 1.017 224 S HN 0.458 nan 8.310 nan 0.000 0.487 225 F N 2.209 121.385 119.950 -1.290 0.000 2.541 225 F HA 0.832 5.358 4.527 -0.000 0.000 0.331 225 F C -0.586 174.742 175.800 -0.787 0.000 1.057 225 F CA -0.048 57.321 58.000 -1.052 0.000 0.975 225 F CB 2.332 40.413 39.000 -1.531 0.000 1.246 225 F HN 0.714 nan 8.300 nan 0.000 0.484 226 T N 2.026 115.770 114.554 -1.350 0.000 3.767 226 T HA 0.400 4.749 4.350 -0.000 0.000 0.360 226 T C -1.684 172.522 174.700 -0.823 0.000 1.181 226 T CA -0.874 60.766 62.100 -0.767 0.000 1.110 226 T CB 0.955 69.567 68.868 -0.426 0.000 1.201 226 T HN 0.702 nan 8.240 nan 0.000 0.474 227 S N 1.682 117.167 115.700 -0.358 0.000 2.776 227 S HA 0.644 5.114 4.470 -0.000 0.000 0.284 227 S C -0.521 174.133 174.600 0.090 0.000 1.160 227 S CA -0.695 57.478 58.200 -0.045 0.000 1.051 227 S CB 1.196 64.547 63.200 0.251 0.000 1.037 227 S HN 0.526 nan 8.310 nan 0.000 0.485 228 T N 4.072 118.670 114.554 0.072 0.000 2.875 228 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 228 T C -0.730 174.040 174.700 0.117 0.000 0.995 228 T CA -0.550 61.596 62.100 0.076 0.000 1.060 228 T CB 1.149 70.037 68.868 0.034 0.000 0.967 228 T HN 0.709 nan 8.240 nan 0.000 0.476 229 L N 4.096 125.386 121.223 0.113 0.000 2.372 229 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 229 L C -1.232 175.692 176.870 0.089 0.000 0.989 229 L CA -0.816 54.099 54.840 0.125 0.000 0.841 229 L CB 0.613 42.759 42.059 0.145 0.000 1.225 229 L HN 0.514 nan 8.230 nan 0.000 0.414 230 I N 3.490 124.108 120.570 0.080 0.000 2.496 230 I HA 0.338 4.508 4.170 -0.000 0.000 0.285 230 I C 0.712 176.867 176.117 0.063 0.000 1.080 230 I CA 0.270 61.605 61.300 0.059 0.000 1.404 230 I CB 0.882 38.911 38.000 0.048 0.000 1.403 230 I HN 0.708 nan 8.210 nan 0.000 0.539 231 T N 1.352 115.936 114.554 0.051 0.000 3.401 231 T HA 0.651 5.001 4.350 -0.000 0.000 0.341 231 T C -0.100 174.623 174.700 0.038 0.000 1.674 231 T CA -0.624 61.505 62.100 0.048 0.000 1.600 231 T CB 0.188 69.082 68.868 0.044 0.000 0.974 231 T HN 0.867 nan 8.240 nan 0.000 0.672 232 T N 0.000 114.577 114.554 0.038 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.118 62.100 0.031 0.000 1.349 232 T CB 0.000 68.883 68.868 0.025 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658