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 1rb8_1_G DATA FIRST_RESID 1 DATA SEQUENCE MYQNFVTKHD TAIQTSRFSV TGNVIPAAPT GNIPVINGGS ITAERAVVNL DATA SEQUENCE YANMNVSTSS DGSFIVAMKV DTSPTDPNCV ISAGVNLSFA GTSYPIVGIV DATA SEQUENCE RFESASEQPT SIAGSEVEHY PIEMSVGSGG VCSARDCATV DIHPRTSGNN DATA SEQUENCE VFVGVICSSA KWTSGRVIGT IATTQVIHEY QVLQPLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.195 176.300 -0.174 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 Y N 1.485 121.794 120.300 0.014 0.000 2.402 2 Y HA 0.319 4.869 4.550 -0.000 0.000 0.333 2 Y C 0.377 176.268 175.900 -0.015 0.000 1.076 2 Y CA 0.034 58.153 58.100 0.032 0.000 1.299 2 Y CB 0.337 38.830 38.460 0.055 0.000 1.197 2 Y HN 0.395 nan 8.280 nan 0.000 0.517 3 Q N 3.708 123.546 119.800 0.064 0.000 2.313 3 Q HA 0.038 4.378 4.340 -0.000 0.000 0.266 3 Q C -0.464 175.331 176.000 -0.341 0.000 0.989 3 Q CA 0.007 55.684 55.803 -0.211 0.000 0.890 3 Q CB 0.414 28.894 28.738 -0.430 0.000 1.200 3 Q HN 0.736 nan 8.270 nan 0.000 0.396 4 N N 3.527 122.053 118.700 -0.290 0.000 2.458 4 N HA 0.117 4.857 4.740 -0.000 0.000 0.270 4 N C -0.625 174.690 175.510 -0.325 0.000 1.102 4 N CA -0.191 52.755 53.050 -0.173 0.000 0.967 4 N CB 0.375 38.822 38.487 -0.066 0.000 1.078 4 N HN 0.617 nan 8.380 nan 0.000 0.471 5 F N 2.744 122.717 119.950 0.038 0.000 2.678 5 F HA 0.121 4.648 4.527 -0.000 0.000 0.305 5 F C 0.627 176.444 175.800 0.028 0.000 1.090 5 F CA -0.565 57.455 58.000 0.034 0.000 1.272 5 F CB 0.313 39.334 39.000 0.034 0.000 1.060 5 F HN 0.237 nan 8.300 nan 0.000 0.576 6 V N -1.932 118.073 119.914 0.153 0.000 2.837 6 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 6 V C -0.173 175.958 176.094 0.062 0.000 1.059 6 V CA -0.272 62.086 62.300 0.098 0.000 1.004 6 V CB 1.694 33.560 31.823 0.072 0.000 1.045 6 V HN 0.046 nan 8.190 nan 0.000 0.465 7 T N 1.578 116.161 114.554 0.049 0.000 3.128 7 T HA 0.375 4.725 4.350 -0.000 0.000 0.363 7 T C 0.066 174.791 174.700 0.041 0.000 1.610 7 T CA -0.424 61.702 62.100 0.043 0.000 1.126 7 T CB 1.797 70.693 68.868 0.045 0.000 1.416 7 T HN 0.821 nan 8.240 nan 0.000 0.480 8 K N 1.439 121.872 120.400 0.054 0.000 2.283 8 K HA 0.105 4.425 4.320 -0.000 0.000 0.202 8 K C 0.435 177.098 176.600 0.105 0.000 1.048 8 K CA 0.910 57.234 56.287 0.062 0.000 0.948 8 K CB -0.167 32.369 32.500 0.060 0.000 0.742 8 K HN 0.620 nan 8.250 nan 0.000 0.458 9 H N -0.557 118.515 119.070 0.004 0.000 2.966 9 H HA 0.284 4.840 4.556 -0.000 0.000 0.347 9 H C -1.920 173.411 175.328 0.006 0.000 1.048 9 H CA -0.938 55.109 56.048 -0.002 0.000 1.295 9 H CB 1.131 30.895 29.762 0.003 0.000 1.744 9 H HN -0.196 nan 8.280 nan 0.000 0.513 10 D N 3.700 123.719 120.400 -0.634 0.000 2.349 10 D HA 0.204 4.844 4.640 -0.000 0.000 0.232 10 D C -0.365 175.540 176.300 -0.657 0.000 1.071 10 D CA -0.258 53.478 54.000 -0.439 0.000 0.832 10 D CB 1.311 41.946 40.800 -0.275 0.000 1.086 10 D HN 0.557 nan 8.370 nan 0.000 0.504 11 T N 2.198 116.579 114.554 -0.287 0.000 2.834 11 T HA 0.426 4.776 4.350 -0.000 0.000 0.298 11 T C 0.618 175.352 174.700 0.057 0.000 0.966 11 T CA -0.561 61.535 62.100 -0.007 0.000 1.141 11 T CB 0.901 69.876 68.868 0.178 0.000 0.905 11 T HN 0.450 nan 8.240 nan 0.000 0.535 12 A N 3.798 126.654 122.820 0.059 0.000 2.639 12 A HA 0.101 4.421 4.320 -0.000 0.000 0.229 12 A C 1.201 178.924 177.584 0.232 0.000 1.062 12 A CA 0.012 52.126 52.037 0.128 0.000 0.761 12 A CB -0.138 18.924 19.000 0.103 0.000 0.988 12 A HN 0.955 nan 8.150 nan 0.000 0.510 13 I N -0.408 120.360 120.570 0.330 0.000 4.236 13 I HA -0.051 4.119 4.170 -0.000 0.000 0.224 13 I C 2.324 178.489 176.117 0.080 0.000 0.995 13 I CA 0.605 62.002 61.300 0.161 0.000 1.505 13 I CB -0.195 37.774 38.000 -0.051 0.000 1.378 13 I HN 0.872 nan 8.210 nan 0.000 0.438 14 Q N 0.416 120.242 119.800 0.043 0.000 2.398 14 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 14 Q C 0.469 176.498 176.000 0.049 0.000 0.932 14 Q CA 0.778 56.600 55.803 0.031 0.000 0.916 14 Q CB 0.198 28.938 28.738 0.003 0.000 1.024 14 Q HN 0.630 nan 8.270 nan 0.000 0.504 15 T N -3.568 111.027 114.554 0.069 0.000 2.893 15 T HA 0.354 4.704 4.350 -0.000 0.000 0.279 15 T C 0.301 175.050 174.700 0.083 0.000 0.991 15 T CA 0.033 62.175 62.100 0.070 0.000 0.950 15 T CB 1.336 70.243 68.868 0.066 0.000 1.223 15 T HN 0.103 nan 8.240 nan 0.000 0.585 16 S N 0.015 115.764 115.700 0.081 0.000 3.706 16 S HA -0.140 4.330 4.470 -0.000 0.000 0.363 16 S C -0.040 174.629 174.600 0.115 0.000 0.999 16 S CA 0.314 58.568 58.200 0.090 0.000 1.143 16 S CB -1.572 61.675 63.200 0.079 0.000 0.902 16 S HN 0.784 nan 8.310 nan 0.000 0.476 17 R N -0.002 120.573 120.500 0.125 0.000 2.562 17 R HA 0.747 5.087 4.340 -0.000 0.000 0.298 17 R C -0.876 175.555 176.300 0.218 0.000 0.961 17 R CA -0.516 55.671 56.100 0.146 0.000 0.881 17 R CB 1.299 31.657 30.300 0.096 0.000 1.159 17 R HN 0.262 nan 8.270 nan 0.000 0.450 18 F N 0.830 120.810 119.950 0.049 0.000 2.573 18 F HA 0.352 4.878 4.527 -0.000 0.000 0.316 18 F C -0.981 174.849 175.800 0.050 0.000 1.148 18 F CA -0.385 57.644 58.000 0.048 0.000 0.940 18 F CB 2.026 41.058 39.000 0.054 0.000 1.214 18 F HN 0.340 nan 8.300 nan 0.000 0.448 19 S N 4.615 119.976 115.700 -0.565 0.000 2.508 19 S HA 0.651 5.121 4.470 -0.000 0.000 0.284 19 S C -0.986 173.271 174.600 -0.572 0.000 1.192 19 S CA -0.704 57.269 58.200 -0.378 0.000 1.070 19 S CB 1.697 64.739 63.200 -0.263 0.000 1.004 19 S HN 0.596 nan 8.310 nan 0.000 0.493 20 V N 4.343 124.166 119.914 -0.150 0.000 2.483 20 V HA 0.726 4.846 4.120 -0.000 0.000 0.297 20 V C -0.119 175.980 176.094 0.007 0.000 1.027 20 V CA -0.190 62.104 62.300 -0.011 0.000 0.855 20 V CB 1.399 33.360 31.823 0.229 0.000 0.995 20 V HN 1.095 nan 8.190 nan 0.000 0.424 21 T N 3.050 117.597 114.554 -0.011 0.000 2.883 21 T HA 1.007 5.357 4.350 -0.000 0.000 0.284 21 T C 0.407 175.083 174.700 -0.040 0.000 1.041 21 T CA -0.020 62.067 62.100 -0.023 0.000 1.007 21 T CB 1.591 70.459 68.868 0.000 0.000 1.220 21 T HN 2.165 nan 8.240 nan 0.000 0.552 22 G N 1.044 109.795 108.800 -0.082 0.000 2.416 22 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.203 22 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.203 22 G C -1.232 173.600 174.900 -0.114 0.000 1.227 22 G CA -0.681 44.371 45.100 -0.080 0.000 1.041 22 G HN 0.976 nan 8.290 nan 0.000 0.546 23 N N -0.542 118.098 118.700 -0.100 0.000 2.419 23 N HA 0.522 5.262 4.740 -0.000 0.000 0.277 23 N C -0.450 174.971 175.510 -0.149 0.000 1.006 23 N CA 0.008 52.981 53.050 -0.129 0.000 0.923 23 N CB 2.119 40.543 38.487 -0.105 0.000 1.140 23 N HN 0.882 nan 8.380 nan 0.000 0.488 24 V N 4.658 124.435 119.914 -0.228 0.000 2.333 24 V HA 0.368 4.488 4.120 -0.000 0.000 0.274 24 V C -0.564 175.341 176.094 -0.316 0.000 1.028 24 V CA -0.602 61.517 62.300 -0.301 0.000 0.851 24 V CB 0.191 31.696 31.823 -0.529 0.000 1.000 24 V HN 0.503 nan 8.190 nan 0.000 0.456 25 I N 10.139 130.581 120.570 -0.213 0.000 2.191 25 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 25 I C -1.825 174.185 176.117 -0.178 0.000 1.141 25 I CA -2.364 58.826 61.300 -0.183 0.000 1.430 25 I CB -0.332 37.604 38.000 -0.106 0.000 1.497 25 I HN 0.456 nan 8.210 nan 0.000 0.636 26 P HA 0.061 nan 4.420 nan 0.000 0.266 26 P C -0.302 176.962 177.300 -0.060 0.000 1.180 26 P CA 0.283 63.254 63.100 -0.214 0.000 0.765 26 P CB 1.402 32.729 31.700 -0.621 0.000 0.806 27 A N 1.416 124.260 122.820 0.040 0.000 2.532 27 A HA 0.755 5.075 4.320 -0.000 0.000 0.290 27 A C -0.833 176.805 177.584 0.090 0.000 1.143 27 A CA -0.504 51.562 52.037 0.048 0.000 0.728 27 A CB 1.508 20.520 19.000 0.020 0.000 1.317 27 A HN 0.594 nan 8.150 nan 0.000 0.414 28 A N 0.855 123.715 122.820 0.066 0.000 2.295 28 A HA 0.734 5.054 4.320 -0.000 0.000 0.318 28 A C -1.527 176.084 177.584 0.046 0.000 1.134 28 A CA -1.586 50.492 52.037 0.068 0.000 0.827 28 A CB 0.196 19.228 19.000 0.053 0.000 1.136 28 A HN 0.566 nan 8.150 nan 0.000 0.493 29 P HA -0.147 nan 4.420 nan 0.000 0.226 29 P C 1.049 178.353 177.300 0.005 0.000 1.146 29 P CA 1.808 64.924 63.100 0.027 0.000 0.773 29 P CB -0.236 31.479 31.700 0.024 0.000 0.772 30 T N -4.126 110.432 114.554 0.007 0.000 3.067 30 T HA 0.220 4.570 4.350 -0.000 0.000 0.261 30 T C 1.341 176.038 174.700 -0.005 0.000 1.110 30 T CA 0.544 62.643 62.100 -0.001 0.000 1.113 30 T CB -0.267 68.602 68.868 0.002 0.000 0.917 30 T HN 0.094 nan 8.240 nan 0.000 0.499 31 G N 0.900 109.698 108.800 -0.003 0.000 3.008 31 G HA2 0.571 4.531 3.960 -0.000 0.000 0.181 31 G HA3 0.571 4.531 3.960 -0.000 0.000 0.181 31 G C -1.107 173.779 174.900 -0.024 0.000 1.309 31 G CA -1.094 43.999 45.100 -0.012 0.000 1.009 31 G HN 0.248 nan 8.290 nan 0.000 0.584 32 N N -0.518 118.163 118.700 -0.032 0.000 2.425 32 N HA 0.477 5.217 4.740 -0.000 0.000 0.268 32 N C -0.629 174.849 175.510 -0.053 0.000 0.991 32 N CA -0.367 52.650 53.050 -0.056 0.000 0.931 32 N CB 1.679 40.130 38.487 -0.062 0.000 1.130 32 N HN 0.214 nan 8.380 nan 0.000 0.493 33 I N 3.245 123.772 120.570 -0.071 0.000 2.575 33 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 33 I C -1.971 174.110 176.117 -0.061 0.000 1.085 33 I CA -1.977 59.295 61.300 -0.046 0.000 1.403 33 I CB 0.556 38.529 38.000 -0.045 0.000 1.409 33 I HN 0.417 nan 8.210 nan 0.000 0.557 34 P HA 0.117 nan 4.420 nan 0.000 0.276 34 P C -0.807 176.512 177.300 0.031 0.000 1.264 34 P CA -0.150 62.953 63.100 0.006 0.000 0.769 34 P CB 0.495 32.213 31.700 0.030 0.000 0.840 35 V N 6.185 126.092 119.914 -0.010 0.000 2.247 35 V HA 0.101 4.221 4.120 -0.000 0.000 0.262 35 V C 1.597 177.716 176.094 0.042 0.000 1.096 35 V CA -0.382 61.926 62.300 0.013 0.000 0.895 35 V CB -0.081 31.717 31.823 -0.041 0.000 1.141 35 V HN 0.566 nan 8.190 nan 0.000 0.478 36 I N -0.007 120.626 120.570 0.104 0.000 3.381 36 I HA 0.047 4.217 4.170 -0.000 0.000 0.328 36 I C 0.123 176.294 176.117 0.091 0.000 1.153 36 I CA 0.840 62.210 61.300 0.116 0.000 1.218 36 I CB -0.609 37.503 38.000 0.188 0.000 0.989 36 I HN 0.442 nan 8.210 nan 0.000 0.593 37 N N 1.588 120.293 118.700 0.009 0.000 2.442 37 N HA 0.326 5.066 4.740 -0.000 0.000 0.274 37 N C 0.637 176.056 175.510 -0.152 0.000 1.002 37 N CA -0.003 52.971 53.050 -0.127 0.000 0.910 37 N CB 2.154 40.581 38.487 -0.102 0.000 1.244 37 N HN 0.318 nan 8.380 nan 0.000 0.492 38 G N 0.725 109.385 108.800 -0.234 0.000 2.641 38 G HA2 0.044 4.004 3.960 -0.000 0.000 0.207 38 G HA3 0.044 4.004 3.960 -0.000 0.000 0.207 38 G C 0.699 175.484 174.900 -0.192 0.000 1.137 38 G CA -0.047 44.973 45.100 -0.132 0.000 0.824 38 G HN 0.493 nan 8.290 nan 0.000 0.547 39 G N 1.016 109.557 108.800 -0.432 0.000 3.515 39 G HA2 0.387 4.347 3.960 -0.000 0.000 0.288 39 G HA3 0.387 4.347 3.960 -0.000 0.000 0.288 39 G C -0.080 174.560 174.900 -0.432 0.000 1.012 39 G CA -0.014 44.868 45.100 -0.363 0.000 1.689 39 G HN 0.270 nan 8.290 nan 0.000 0.572 40 S N 1.825 117.398 115.700 -0.212 0.000 2.516 40 S HA 0.179 4.649 4.470 -0.000 0.000 0.282 40 S C 1.200 175.780 174.600 -0.033 0.000 1.286 40 S CA -0.814 57.328 58.200 -0.097 0.000 1.066 40 S CB -0.055 63.180 63.200 0.057 0.000 0.884 40 S HN 0.309 nan 8.310 nan 0.000 0.491 41 I N 4.903 125.462 120.570 -0.019 0.000 2.948 41 I HA -0.048 4.122 4.170 -0.000 0.000 0.303 41 I C 1.699 177.826 176.117 0.017 0.000 1.224 41 I CA 0.743 62.053 61.300 0.018 0.000 1.442 41 I CB 0.064 38.090 38.000 0.044 0.000 1.328 41 I HN 0.775 nan 8.210 nan 0.000 0.578 42 T N 4.539 119.100 114.554 0.012 0.000 3.252 42 T HA 0.122 4.472 4.350 -0.000 0.000 0.233 42 T C 1.678 176.366 174.700 -0.019 0.000 0.975 42 T CA 0.888 62.983 62.100 -0.009 0.000 1.318 42 T CB -0.074 68.793 68.868 -0.000 0.000 1.014 42 T HN 0.692 nan 8.240 nan 0.000 0.418 43 A N 0.837 123.658 122.820 0.001 0.000 2.332 43 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 43 A C 0.902 178.480 177.584 -0.010 0.000 1.204 43 A CA 2.199 54.239 52.037 0.006 0.000 0.684 43 A CB -1.154 17.864 19.000 0.029 0.000 0.793 43 A HN 0.857 nan 8.150 nan 0.000 0.503 44 E N -1.693 118.491 120.200 -0.025 0.000 2.246 44 E HA -0.179 4.171 4.350 -0.000 0.000 0.211 44 E C -0.477 176.108 176.600 -0.025 0.000 1.278 44 E CA 1.152 57.526 56.400 -0.043 0.000 0.694 44 E CB -1.568 28.085 29.700 -0.078 0.000 1.166 44 E HN 0.784 nan 8.360 nan 0.000 0.370 45 R N -0.696 119.806 120.500 0.002 0.000 2.678 45 R HA 0.719 5.059 4.340 -0.000 0.000 0.267 45 R C -1.252 175.078 176.300 0.050 0.000 1.173 45 R CA -0.130 55.981 56.100 0.018 0.000 1.061 45 R CB 1.529 31.831 30.300 0.003 0.000 1.262 45 R HN 0.184 nan 8.270 nan 0.000 0.427 46 A N 2.262 125.127 122.820 0.076 0.000 2.422 46 A HA 0.763 5.083 4.320 -0.000 0.000 0.302 46 A C -1.138 176.514 177.584 0.113 0.000 1.041 46 A CA -0.680 51.410 52.037 0.090 0.000 0.708 46 A CB 2.057 21.103 19.000 0.078 0.000 1.257 46 A HN 0.288 nan 8.150 nan 0.000 0.414 47 V N 2.230 122.217 119.914 0.122 0.000 2.483 47 V HA 0.558 4.678 4.120 -0.000 0.000 0.297 47 V C -0.739 175.439 176.094 0.141 0.000 1.027 47 V CA -0.515 61.860 62.300 0.125 0.000 0.855 47 V CB 1.590 33.484 31.823 0.118 0.000 0.995 47 V HN 0.710 nan 8.190 nan 0.000 0.424 48 V N 4.535 124.531 119.914 0.137 0.000 2.483 48 V HA 0.452 4.571 4.120 -0.000 0.000 0.297 48 V C -0.401 175.769 176.094 0.126 0.000 1.027 48 V CA -0.830 61.572 62.300 0.170 0.000 0.855 48 V CB 2.117 34.058 31.823 0.197 0.000 0.995 48 V HN 0.970 nan 8.190 nan 0.000 0.424 49 N N 4.796 123.556 118.700 0.100 0.000 2.455 49 N HA 0.619 5.359 4.740 -0.000 0.000 0.280 49 N C -0.945 174.609 175.510 0.074 0.000 1.055 49 N CA -0.382 52.707 53.050 0.066 0.000 0.961 49 N CB 1.471 39.975 38.487 0.028 0.000 1.121 49 N HN 0.551 nan 8.380 nan 0.000 0.476 50 L N 2.592 123.862 121.223 0.078 0.000 2.296 50 L HA 0.405 4.745 4.340 -0.000 0.000 0.286 50 L C -1.110 175.832 176.870 0.121 0.000 1.023 50 L CA -0.735 54.151 54.840 0.076 0.000 0.812 50 L CB 0.866 42.955 42.059 0.049 0.000 1.223 50 L HN 0.707 nan 8.230 nan 0.000 0.421 51 Y N 4.316 124.581 120.300 -0.058 0.000 2.517 51 Y HA 0.603 5.153 4.550 -0.000 0.000 0.328 51 Y C -0.667 175.191 175.900 -0.070 0.000 1.130 51 Y CA -0.487 57.574 58.100 -0.066 0.000 1.280 51 Y CB 0.779 39.205 38.460 -0.057 0.000 1.101 51 Y HN 0.617 nan 8.280 nan 0.000 0.610 52 A N 2.503 125.137 122.820 -0.310 0.000 2.552 52 A HA 0.520 4.840 4.320 -0.000 0.000 0.288 52 A C -1.641 175.761 177.584 -0.304 0.000 1.193 52 A CA -1.050 50.803 52.037 -0.307 0.000 0.713 52 A CB 1.536 20.424 19.000 -0.186 0.000 1.305 52 A HN 0.464 nan 8.150 nan 0.000 0.424 53 N N 0.585 119.137 118.700 -0.248 0.000 2.425 53 N HA 0.353 5.093 4.740 -0.000 0.000 0.268 53 N C -1.091 174.297 175.510 -0.203 0.000 0.991 53 N CA -0.378 52.551 53.050 -0.201 0.000 0.931 53 N CB 1.090 39.478 38.487 -0.165 0.000 1.130 53 N HN 0.602 nan 8.380 nan 0.000 0.493 54 M N 3.619 123.108 119.600 -0.184 0.000 2.455 54 M HA 0.130 4.610 4.480 -0.000 0.000 0.331 54 M C -0.607 175.574 176.300 -0.199 0.000 1.481 54 M CA -0.139 55.012 55.300 -0.248 0.000 1.362 54 M CB -0.881 31.647 32.600 -0.120 0.000 1.564 54 M HN 0.384 nan 8.290 nan 0.000 0.458 55 N N 2.521 121.088 118.700 -0.222 0.000 2.430 55 N HA 0.417 5.157 4.740 -0.000 0.000 0.292 55 N C -0.957 174.457 175.510 -0.159 0.000 1.051 55 N CA -0.542 52.416 53.050 -0.153 0.000 0.917 55 N CB 1.314 39.726 38.487 -0.124 0.000 1.164 55 N HN 0.391 nan 8.380 nan 0.000 0.484 56 V N 2.526 122.383 119.914 -0.095 0.000 2.838 56 V HA 0.136 4.256 4.120 -0.000 0.000 0.356 56 V C 1.102 177.170 176.094 -0.044 0.000 1.302 56 V CA -0.088 62.172 62.300 -0.066 0.000 1.495 56 V CB -0.451 31.369 31.823 -0.005 0.000 1.505 56 V HN 0.708 nan 8.190 nan 0.000 0.574 57 S N 0.665 116.329 115.700 -0.059 0.000 2.447 57 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 57 S C 1.576 176.158 174.600 -0.030 0.000 1.006 57 S CA 1.585 59.760 58.200 -0.041 0.000 0.957 57 S CB 0.162 63.334 63.200 -0.047 0.000 0.773 57 S HN 0.786 nan 8.310 nan 0.000 0.507 58 T N 1.315 115.850 114.554 -0.032 0.000 2.437 58 T HA 0.230 4.580 4.350 -0.000 0.000 0.186 58 T C 0.696 175.398 174.700 0.002 0.000 0.692 58 T CA -0.152 61.938 62.100 -0.016 0.000 1.890 58 T CB -0.211 68.645 68.868 -0.020 0.000 3.035 58 T HN 0.399 nan 8.240 nan 0.000 0.386 59 S N 1.209 116.920 115.700 0.017 0.000 2.632 59 S HA 0.317 4.787 4.470 -0.000 0.000 0.271 59 S C 1.266 175.914 174.600 0.079 0.000 1.260 59 S CA -0.239 57.989 58.200 0.045 0.000 1.010 59 S CB 1.198 64.431 63.200 0.056 0.000 0.965 59 S HN 0.609 nan 8.310 nan 0.000 0.534 60 S N -0.401 115.358 115.700 0.098 0.000 2.496 60 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 60 S C -0.107 174.640 174.600 0.244 0.000 0.996 60 S CA 0.298 58.585 58.200 0.146 0.000 0.927 60 S CB -0.951 62.304 63.200 0.093 0.000 0.774 60 S HN 0.926 nan 8.310 nan 0.000 0.524 61 D N -0.159 120.366 120.400 0.209 0.000 2.471 61 D HA 0.704 5.344 4.640 -0.000 0.000 0.245 61 D C 0.149 176.615 176.300 0.276 0.000 1.116 61 D CA -0.633 53.499 54.000 0.220 0.000 0.853 61 D CB 1.330 42.182 40.800 0.087 0.000 1.123 61 D HN 0.197 nan 8.370 nan 0.000 0.540 62 G N 0.894 109.984 108.800 0.485 0.000 3.000 62 G HA2 0.743 4.703 3.960 -0.000 0.000 0.170 62 G HA3 0.743 4.703 3.960 -0.000 0.000 0.170 62 G C -1.273 173.938 174.900 0.518 0.000 1.160 62 G CA -0.492 44.840 45.100 0.387 0.000 0.945 62 G HN 1.217 nan 8.290 nan 0.000 0.593 63 S N -1.204 114.746 115.700 0.415 0.000 2.606 63 S HA 0.562 5.032 4.470 -0.000 0.000 0.290 63 S C -1.186 173.611 174.600 0.329 0.000 1.103 63 S CA -0.797 57.657 58.200 0.423 0.000 0.870 63 S CB 0.742 64.092 63.200 0.250 0.000 1.077 63 S HN 1.887 nan 8.310 nan 0.000 0.448 64 F N 0.610 120.618 119.950 0.097 0.000 2.579 64 F HA 0.962 5.489 4.527 -0.000 0.000 0.324 64 F C -0.925 174.912 175.800 0.062 0.000 1.058 64 F CA -1.718 56.299 58.000 0.028 0.000 0.944 64 F CB 0.652 39.635 39.000 -0.028 0.000 1.245 64 F HN 0.650 nan 8.300 nan 0.000 0.477 65 I N 1.597 122.155 120.570 -0.020 0.000 2.740 65 I HA 0.631 4.801 4.170 -0.000 0.000 0.303 65 I C -1.202 174.921 176.117 0.011 0.000 1.044 65 I CA -1.374 59.875 61.300 -0.084 0.000 1.064 65 I CB 2.449 40.456 38.000 0.013 0.000 1.249 65 I HN 0.487 nan 8.210 nan 0.000 0.433 66 V N 3.477 123.394 119.914 0.004 0.000 2.531 66 V HA 0.856 4.976 4.120 -0.000 0.000 0.301 66 V C -0.193 175.958 176.094 0.094 0.000 1.034 66 V CA -0.439 61.903 62.300 0.069 0.000 0.865 66 V CB 1.326 33.184 31.823 0.058 0.000 0.995 66 V HN 0.861 nan 8.190 nan 0.000 0.424 67 A N 5.570 128.465 122.820 0.125 0.000 2.530 67 A HA 1.088 5.408 4.320 -0.000 0.000 0.288 67 A C -0.774 176.897 177.584 0.145 0.000 1.172 67 A CA -0.813 51.315 52.037 0.151 0.000 0.733 67 A CB 2.372 21.519 19.000 0.246 0.000 1.320 67 A HN 1.089 nan 8.150 nan 0.000 0.419 68 M N -0.508 119.177 119.600 0.142 0.000 2.531 68 M HA 0.573 5.053 4.480 -0.000 0.000 0.286 68 M C -0.760 175.517 176.300 -0.038 0.000 1.232 68 M CA -0.655 54.697 55.300 0.085 0.000 0.877 68 M CB 2.072 34.684 32.600 0.021 0.000 1.726 68 M HN 0.526 nan 8.290 nan 0.000 0.463 69 K N 2.194 122.484 120.400 -0.183 0.000 2.310 69 K HA 0.431 4.751 4.320 -0.000 0.000 0.290 69 K C -1.099 175.278 176.600 -0.372 0.000 1.077 69 K CA -0.446 55.500 56.287 -0.568 0.000 0.922 69 K CB 0.797 33.029 32.500 -0.447 0.000 1.057 69 K HN 0.704 nan 8.250 nan 0.000 0.479 70 V N 4.235 123.905 119.914 -0.408 0.000 2.599 70 V HA -0.079 4.041 4.120 -0.000 0.000 0.300 70 V C 0.587 176.552 176.094 -0.214 0.000 1.034 70 V CA -0.025 62.118 62.300 -0.262 0.000 1.115 70 V CB 0.752 32.425 31.823 -0.250 0.000 0.934 70 V HN 0.808 nan 8.190 nan 0.000 0.485 71 D N 3.879 124.185 120.400 -0.156 0.000 2.343 71 D HA 0.084 4.724 4.640 -0.000 0.000 0.255 71 D C 1.058 177.287 176.300 -0.118 0.000 1.187 71 D CA 0.082 54.012 54.000 -0.116 0.000 0.875 71 D CB 1.635 42.384 40.800 -0.086 0.000 1.136 71 D HN 0.754 nan 8.370 nan 0.000 0.469 72 T N -0.153 114.354 114.554 -0.079 0.000 3.105 72 T HA 0.065 4.415 4.350 -0.000 0.000 0.253 72 T C 1.691 176.430 174.700 0.064 0.000 1.047 72 T CA -0.228 61.854 62.100 -0.030 0.000 0.944 72 T CB 0.147 69.041 68.868 0.043 0.000 1.016 72 T HN 0.158 nan 8.240 nan 0.000 0.544 73 S N 2.690 118.397 115.700 0.012 0.000 2.359 73 S HA -0.006 4.464 4.470 -0.000 0.000 0.222 73 S C -1.354 173.274 174.600 0.047 0.000 1.038 73 S CA 0.592 58.806 58.200 0.023 0.000 1.051 73 S CB -1.494 61.703 63.200 -0.005 0.000 0.944 73 S HN 0.475 nan 8.310 nan 0.000 0.433 74 P HA -0.018 nan 4.420 nan 0.000 0.259 74 P C 0.714 178.077 177.300 0.106 0.000 1.163 74 P CA 0.639 63.743 63.100 0.008 0.000 0.760 74 P CB 0.331 31.994 31.700 -0.062 0.000 0.762 75 T N -1.389 113.209 114.554 0.075 0.000 3.088 75 T HA -0.033 4.317 4.350 -0.000 0.000 0.259 75 T C 0.483 175.257 174.700 0.124 0.000 1.122 75 T CA 0.080 62.237 62.100 0.094 0.000 1.095 75 T CB -0.414 68.467 68.868 0.023 0.000 0.930 75 T HN 0.273 nan 8.240 nan 0.000 0.508 76 D N 3.921 124.365 120.400 0.074 0.000 2.455 76 D HA 0.053 4.693 4.640 -0.000 0.000 0.241 76 D C -1.045 175.300 176.300 0.075 0.000 1.138 76 D CA -1.032 52.990 54.000 0.038 0.000 0.877 76 D CB 1.485 42.274 40.800 -0.018 0.000 1.187 76 D HN 0.225 nan 8.370 nan 0.000 0.451 77 P HA -0.200 nan 4.420 nan 0.000 0.215 77 P C -0.282 177.009 177.300 -0.014 0.000 1.157 77 P CA 1.509 64.665 63.100 0.093 0.000 0.874 77 P CB 0.262 31.992 31.700 0.050 0.000 0.790 78 N N -1.916 116.748 118.700 -0.061 0.000 2.598 78 N HA 0.386 5.126 4.740 -0.000 0.000 0.263 78 N C -0.861 174.582 175.510 -0.112 0.000 1.254 78 N CA -0.863 52.118 53.050 -0.115 0.000 0.863 78 N CB 0.816 39.247 38.487 -0.092 0.000 1.586 78 N HN 0.170 nan 8.380 nan 0.000 0.491 79 C N -1.750 117.468 119.300 -0.137 0.000 2.973 79 C HA 0.855 5.315 4.460 -0.000 0.000 0.329 79 C C 0.390 175.304 174.990 -0.126 0.000 1.327 79 C CA -1.064 57.880 59.018 -0.122 0.000 1.632 79 C CB 1.112 28.775 27.740 -0.128 0.000 2.098 79 C HN 0.686 nan 8.230 nan 0.000 0.469 80 V N 1.225 121.075 119.914 -0.107 0.000 2.732 80 V HA 0.590 4.710 4.120 -0.000 0.000 0.297 80 V C -0.459 175.579 176.094 -0.093 0.000 1.060 80 V CA -0.094 62.147 62.300 -0.099 0.000 1.038 80 V CB 0.848 32.627 31.823 -0.072 0.000 1.003 80 V HN 0.743 nan 8.190 nan 0.000 0.481 81 I N 6.556 127.075 120.570 -0.086 0.000 2.468 81 I HA 0.401 4.571 4.170 -0.000 0.000 0.284 81 I C -0.093 176.020 176.117 -0.006 0.000 1.038 81 I CA -0.240 61.027 61.300 -0.055 0.000 1.083 81 I CB 1.998 39.950 38.000 -0.079 0.000 1.223 81 I HN 0.763 nan 8.210 nan 0.000 0.443 82 S N 4.801 120.541 115.700 0.066 0.000 2.593 82 S HA 0.941 5.411 4.470 -0.000 0.000 0.297 82 S C -0.423 174.297 174.600 0.201 0.000 1.112 82 S CA -0.649 57.651 58.200 0.167 0.000 1.043 82 S CB 2.418 65.778 63.200 0.267 0.000 1.054 82 S HN 0.717 nan 8.310 nan 0.000 0.516 83 A N 0.550 123.340 122.820 -0.050 0.000 2.498 83 A HA 0.891 5.211 4.320 -0.000 0.000 0.298 83 A C -0.211 176.993 177.584 -0.632 0.000 1.075 83 A CA -0.577 51.248 52.037 -0.353 0.000 0.714 83 A CB 1.516 20.433 19.000 -0.138 0.000 1.299 83 A HN 1.606 nan 8.150 nan 0.000 0.407 84 G N 0.589 108.942 108.800 -0.745 0.000 2.782 84 G HA2 0.648 4.608 3.960 -0.000 0.000 0.280 84 G HA3 0.648 4.608 3.960 -0.000 0.000 0.280 84 G C -0.726 174.067 174.900 -0.178 0.000 1.526 84 G CA 0.129 44.974 45.100 -0.424 0.000 1.083 84 G HN 1.819 nan 8.290 nan 0.000 0.552 85 V N -0.174 119.691 119.914 -0.081 0.000 2.815 85 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 85 V C -0.408 175.702 176.094 0.026 0.000 1.064 85 V CA -1.440 60.853 62.300 -0.011 0.000 0.952 85 V CB 2.148 33.978 31.823 0.012 0.000 1.020 85 V HN 0.606 nan 8.190 nan 0.000 0.439 86 N N 3.025 121.752 118.700 0.045 0.000 2.621 86 N HA 0.568 5.308 4.740 -0.000 0.000 0.271 86 N C -1.661 173.880 175.510 0.052 0.000 1.181 86 N CA -0.476 52.606 53.050 0.054 0.000 0.805 86 N CB 1.522 40.033 38.487 0.041 0.000 1.351 86 N HN 0.648 nan 8.380 nan 0.000 0.539 87 L N 1.270 122.543 121.223 0.082 0.000 2.362 87 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 87 L C -0.201 176.681 176.870 0.020 0.000 0.998 87 L CA -0.652 54.189 54.840 0.002 0.000 0.820 87 L CB 2.022 44.111 42.059 0.050 0.000 1.270 87 L HN 0.308 nan 8.230 nan 0.000 0.415 88 S N 2.475 118.105 115.700 -0.118 0.000 2.596 88 S HA 0.697 5.167 4.470 -0.000 0.000 0.318 88 S C -0.840 173.688 174.600 -0.120 0.000 1.097 88 S CA -0.446 57.757 58.200 0.004 0.000 1.080 88 S CB 0.367 63.581 63.200 0.023 0.000 0.991 88 S HN 0.298 nan 8.310 nan 0.000 0.471 89 F N 2.342 122.343 119.950 0.085 0.000 2.440 89 F HA 0.664 5.191 4.527 -0.000 0.000 0.328 89 F C 1.237 177.064 175.800 0.045 0.000 1.070 89 F CA -0.626 57.423 58.000 0.083 0.000 1.011 89 F CB 1.170 40.248 39.000 0.131 0.000 1.226 89 F HN 0.668 nan 8.300 nan 0.000 0.491 90 A N 1.363 124.315 122.820 0.219 0.000 1.871 90 A HA 0.287 4.607 4.320 -0.000 0.000 0.211 90 A C 1.424 179.074 177.584 0.109 0.000 1.207 90 A CA 0.773 52.881 52.037 0.118 0.000 0.620 90 A CB -1.047 17.995 19.000 0.070 0.000 0.860 90 A HN 0.810 nan 8.150 nan 0.000 0.450 91 G N 1.813 110.693 108.800 0.134 0.000 2.396 91 G HA2 0.396 4.356 3.960 -0.000 0.000 0.292 91 G HA3 0.396 4.356 3.960 -0.000 0.000 0.292 91 G C 0.392 175.304 174.900 0.021 0.000 1.106 91 G CA 0.397 45.543 45.100 0.077 0.000 1.055 91 G HN 0.655 nan 8.290 nan 0.000 0.424 92 T N 0.189 114.706 114.554 -0.062 0.000 2.709 92 T HA 0.199 4.549 4.350 -0.000 0.000 0.269 92 T C 1.163 175.695 174.700 -0.279 0.000 1.008 92 T CA 0.329 62.303 62.100 -0.209 0.000 1.194 92 T CB 0.651 69.366 68.868 -0.255 0.000 0.986 92 T HN 0.914 nan 8.240 nan 0.000 0.508 93 S N 1.480 116.943 115.700 -0.394 0.000 2.800 93 S HA 0.158 4.628 4.470 -0.000 0.000 0.266 93 S C 0.073 174.419 174.600 -0.423 0.000 1.029 93 S CA -0.792 57.156 58.200 -0.421 0.000 1.302 93 S CB -0.696 62.238 63.200 -0.444 0.000 1.212 93 S HN 0.856 nan 8.310 nan 0.000 0.683 94 Y N 2.344 122.454 120.300 -0.316 0.000 2.942 94 Y HA -0.168 4.382 4.550 -0.000 0.000 0.149 94 Y C -1.938 173.728 175.900 -0.390 0.000 1.751 94 Y CA -0.059 57.878 58.100 -0.271 0.000 0.938 94 Y CB -1.495 36.843 38.460 -0.202 0.000 1.525 94 Y HN 0.347 nan 8.280 nan 0.000 0.350 95 P HA 0.410 nan 4.420 nan 0.000 0.280 95 P C 0.067 177.298 177.300 -0.116 0.000 1.278 95 P CA 0.139 63.031 63.100 -0.348 0.000 0.787 95 P CB 1.859 33.418 31.700 -0.236 0.000 1.163 96 I N -1.540 119.008 120.570 -0.038 0.000 2.800 96 I HA 0.251 4.421 4.170 -0.000 0.000 0.294 96 I C -0.894 175.241 176.117 0.029 0.000 1.538 96 I CA -0.888 60.409 61.300 -0.006 0.000 1.010 96 I CB 2.094 40.069 38.000 -0.042 0.000 1.381 96 I HN 0.240 nan 8.210 nan 0.000 0.462 97 V N 2.412 122.336 119.914 0.018 0.000 3.167 97 V HA 1.138 5.258 4.120 -0.000 0.000 0.310 97 V C -0.389 175.693 176.094 -0.020 0.000 1.207 97 V CA -0.036 62.262 62.300 -0.003 0.000 1.059 97 V CB 1.485 33.314 31.823 0.011 0.000 1.079 97 V HN 1.084 nan 8.190 nan 0.000 0.446 98 G N -0.149 108.625 108.800 -0.043 0.000 2.356 98 G HA2 0.547 4.507 3.960 -0.000 0.000 0.294 98 G HA3 0.547 4.507 3.960 -0.000 0.000 0.294 98 G C -1.877 173.002 174.900 -0.035 0.000 1.423 98 G CA -0.730 44.350 45.100 -0.033 0.000 0.806 98 G HN 0.908 nan 8.290 nan 0.000 0.527 99 I N 0.320 120.906 120.570 0.026 0.000 2.525 99 I HA 0.649 4.819 4.170 -0.000 0.000 0.301 99 I C 0.252 176.443 176.117 0.124 0.000 0.992 99 I CA -1.167 60.175 61.300 0.070 0.000 1.162 99 I CB 1.768 39.827 38.000 0.098 0.000 1.332 99 I HN 0.503 nan 8.210 nan 0.000 0.458 100 V N 2.765 122.753 119.914 0.124 0.000 3.078 100 V HA 0.702 4.822 4.120 -0.000 0.000 0.311 100 V C -0.733 175.491 176.094 0.217 0.000 1.138 100 V CA -0.942 61.457 62.300 0.166 0.000 1.007 100 V CB 2.089 33.972 31.823 0.101 0.000 1.045 100 V HN 0.915 nan 8.190 nan 0.000 0.432 101 R N 2.217 122.874 120.500 0.262 0.000 2.574 101 R HA 0.801 5.141 4.340 -0.000 0.000 0.288 101 R C -1.949 174.506 176.300 0.257 0.000 1.004 101 R CA -0.522 55.688 56.100 0.182 0.000 0.895 101 R CB 2.127 32.584 30.300 0.263 0.000 1.191 101 R HN 1.057 nan 8.270 nan 0.000 0.444 102 F N -0.007 120.044 119.950 0.168 0.000 2.665 102 F HA 0.516 5.043 4.527 -0.000 0.000 0.308 102 F C -1.285 174.643 175.800 0.212 0.000 1.112 102 F CA -1.032 57.054 58.000 0.145 0.000 0.972 102 F CB 1.424 40.478 39.000 0.091 0.000 1.295 102 F HN 0.418 nan 8.300 nan 0.000 0.440 103 E N 0.675 121.119 120.200 0.407 0.000 2.243 103 E HA 0.722 5.072 4.350 -0.000 0.000 0.260 103 E C -1.258 175.580 176.600 0.396 0.000 0.985 103 E CA -1.441 55.169 56.400 0.350 0.000 0.858 103 E CB 1.987 31.808 29.700 0.202 0.000 1.210 103 E HN 0.662 nan 8.360 nan 0.000 0.411 104 S N -0.871 115.036 115.700 0.345 0.000 2.602 104 S HA 0.312 4.782 4.470 -0.000 0.000 0.301 104 S C -0.395 174.341 174.600 0.226 0.000 1.091 104 S CA -0.008 58.337 58.200 0.241 0.000 0.895 104 S CB 0.986 64.297 63.200 0.184 0.000 1.090 104 S HN 0.596 nan 8.310 nan 0.000 0.449 105 A N 2.870 125.774 122.820 0.140 0.000 2.125 105 A HA 0.221 4.540 4.320 -0.000 0.000 0.219 105 A C 1.331 178.987 177.584 0.120 0.000 1.156 105 A CA 1.276 53.382 52.037 0.115 0.000 0.671 105 A CB -0.442 18.603 19.000 0.075 0.000 0.794 105 A HN 1.059 nan 8.150 nan 0.000 0.459 106 S N -0.333 115.438 115.700 0.119 0.000 2.548 106 S HA 0.158 4.628 4.470 -0.000 0.000 0.277 106 S C 1.036 175.739 174.600 0.171 0.000 1.315 106 S CA -0.462 57.797 58.200 0.097 0.000 1.050 106 S CB 0.481 63.705 63.200 0.039 0.000 0.918 106 S HN 0.426 nan 8.310 nan 0.000 0.497 107 E N 2.272 122.560 120.200 0.147 0.000 2.107 107 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 107 E C 0.179 176.914 176.600 0.225 0.000 0.982 107 E CA 0.936 57.457 56.400 0.201 0.000 0.809 107 E CB 0.142 29.910 29.700 0.113 0.000 0.756 107 E HN 0.613 nan 8.360 nan 0.000 0.459 108 Q N 0.580 120.439 119.800 0.099 0.000 2.851 108 Q HA 0.286 4.626 4.340 -0.000 0.000 0.331 108 Q C -2.462 173.514 176.000 -0.041 0.000 0.979 108 Q CA -1.864 53.963 55.803 0.039 0.000 0.955 108 Q CB 1.122 29.872 28.738 0.020 0.000 1.298 108 Q HN 0.031 nan 8.270 nan 0.000 0.432 109 P HA -0.059 nan 4.420 nan 0.000 0.261 109 P C 0.786 178.013 177.300 -0.121 0.000 1.173 109 P CA 0.717 63.713 63.100 -0.173 0.000 0.760 109 P CB 0.741 32.240 31.700 -0.336 0.000 0.783 110 T N -1.587 112.909 114.554 -0.097 0.000 3.015 110 T HA 0.210 4.560 4.350 -0.000 0.000 0.250 110 T C 0.453 175.103 174.700 -0.085 0.000 1.057 110 T CA 0.200 62.258 62.100 -0.070 0.000 1.066 110 T CB -0.032 68.808 68.868 -0.047 0.000 0.959 110 T HN 0.518 nan 8.240 nan 0.000 0.488 111 S N 0.136 115.759 115.700 -0.128 0.000 2.565 111 S HA 0.676 5.146 4.470 -0.000 0.000 0.274 111 S C -1.842 172.614 174.600 -0.240 0.000 1.144 111 S CA -1.090 57.017 58.200 -0.155 0.000 0.849 111 S CB 1.763 64.903 63.200 -0.099 0.000 1.103 111 S HN 0.264 nan 8.310 nan 0.000 0.455 112 I N 1.574 121.955 120.570 -0.314 0.000 2.533 112 I HA 0.779 4.949 4.170 -0.000 0.000 0.290 112 I C 0.095 176.064 176.117 -0.247 0.000 1.056 112 I CA -0.636 60.428 61.300 -0.392 0.000 1.057 112 I CB 1.607 39.075 38.000 -0.886 0.000 1.240 112 I HN 1.200 nan 8.210 nan 0.000 0.423 113 A N 4.952 127.673 122.820 -0.165 0.000 2.540 113 A HA 0.420 4.740 4.320 -0.000 0.000 0.239 113 A C 1.349 178.882 177.584 -0.084 0.000 1.061 113 A CA 0.569 52.548 52.037 -0.097 0.000 0.758 113 A CB -0.271 18.691 19.000 -0.063 0.000 0.991 113 A HN 1.172 nan 8.150 nan 0.000 0.502 114 G N 0.946 109.716 108.800 -0.049 0.000 2.432 114 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 114 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 114 G C 1.523 176.412 174.900 -0.019 0.000 1.135 114 G CA 1.258 46.346 45.100 -0.020 0.000 0.767 114 G HN 1.275 nan 8.290 nan 0.000 0.550 115 S N -0.043 115.642 115.700 -0.025 0.000 2.607 115 S HA 0.134 4.604 4.470 -0.000 0.000 0.224 115 S C 1.151 175.746 174.600 -0.010 0.000 0.969 115 S CA 0.507 58.693 58.200 -0.023 0.000 0.927 115 S CB 0.233 63.421 63.200 -0.020 0.000 0.772 115 S HN 0.281 nan 8.310 nan 0.000 0.533 116 E N 0.886 121.082 120.200 -0.006 0.000 2.651 116 E HA 0.337 4.687 4.350 -0.000 0.000 0.208 116 E C -0.871 175.769 176.600 0.067 0.000 0.997 116 E CA -0.038 56.375 56.400 0.023 0.000 1.020 116 E CB 1.310 31.012 29.700 0.003 0.000 1.052 116 E HN 0.311 nan 8.360 nan 0.000 0.465 117 V N 1.154 121.108 119.914 0.067 0.000 2.540 117 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 117 V C -0.163 176.034 176.094 0.172 0.000 1.035 117 V CA -0.818 61.576 62.300 0.157 0.000 0.873 117 V CB 2.394 34.309 31.823 0.153 0.000 0.992 117 V HN 0.036 nan 8.190 nan 0.000 0.428 118 E N 3.378 123.690 120.200 0.186 0.000 2.175 118 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 118 E C -0.723 175.880 176.600 0.004 0.000 0.969 118 E CA -0.485 55.940 56.400 0.040 0.000 0.796 118 E CB 0.828 30.520 29.700 -0.013 0.000 1.104 118 E HN 0.781 nan 8.360 nan 0.000 0.395 119 H N 3.179 122.020 119.070 -0.382 0.000 2.472 119 H HA 0.276 4.832 4.556 -0.000 0.000 0.335 119 H C -1.072 173.859 175.328 -0.662 0.000 1.136 119 H CA -0.792 55.040 56.048 -0.360 0.000 1.264 119 H CB 1.053 30.715 29.762 -0.167 0.000 1.486 119 H HN 0.512 nan 8.280 nan 0.000 0.517 120 Y N 1.040 121.400 120.300 0.100 0.000 2.400 120 Y HA 0.201 4.751 4.550 -0.000 0.000 0.335 120 Y C -2.436 173.479 175.900 0.026 0.000 1.066 120 Y CA -2.604 55.528 58.100 0.054 0.000 1.285 120 Y CB 1.019 39.497 38.460 0.030 0.000 1.103 120 Y HN 0.528 nan 8.280 nan 0.000 0.490 121 P HA 0.229 nan 4.420 nan 0.000 0.267 121 P C -0.447 176.900 177.300 0.078 0.000 1.200 121 P CA 0.172 63.324 63.100 0.087 0.000 0.772 121 P CB 0.769 32.512 31.700 0.071 0.000 0.855 122 I N -2.673 117.926 120.570 0.048 0.000 2.802 122 I HA 0.473 4.643 4.170 -0.000 0.000 0.298 122 I C -0.386 175.745 176.117 0.024 0.000 1.176 122 I CA -1.447 59.874 61.300 0.036 0.000 1.025 122 I CB 2.412 40.428 38.000 0.027 0.000 1.243 122 I HN 0.171 nan 8.210 nan 0.000 0.424 123 E N 5.667 125.880 120.200 0.021 0.000 2.493 123 E HA 0.093 4.443 4.350 -0.000 0.000 0.255 123 E C -0.837 175.773 176.600 0.016 0.000 0.999 123 E CA -0.015 56.395 56.400 0.017 0.000 0.934 123 E CB 0.597 30.307 29.700 0.017 0.000 0.940 123 E HN 0.548 nan 8.360 nan 0.000 0.473 124 M N 4.336 123.945 119.600 0.015 0.000 2.105 124 M HA 0.024 4.504 4.480 -0.000 0.000 0.350 124 M C 1.456 177.769 176.300 0.021 0.000 1.308 124 M CA -0.134 55.177 55.300 0.019 0.000 1.108 124 M CB 1.512 34.124 32.600 0.019 0.000 1.622 124 M HN 0.628 nan 8.290 nan 0.000 0.468 125 S N 3.463 119.178 115.700 0.025 0.000 2.368 125 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 125 S C 0.550 175.168 174.600 0.030 0.000 1.044 125 S CA 1.583 59.799 58.200 0.027 0.000 1.062 125 S CB 0.112 63.330 63.200 0.030 0.000 0.931 125 S HN 0.693 nan 8.310 nan 0.000 0.440 126 V N -3.836 116.102 119.914 0.040 0.000 3.147 126 V HA 0.857 4.977 4.120 -0.000 0.000 0.306 126 V C -0.262 175.867 176.094 0.058 0.000 1.209 126 V CA -0.198 62.130 62.300 0.047 0.000 1.023 126 V CB 1.437 33.294 31.823 0.056 0.000 1.059 126 V HN 0.243 nan 8.190 nan 0.000 0.435 127 G N 1.255 110.090 108.800 0.059 0.000 4.079 127 G HA2 0.536 4.496 3.960 -0.000 0.000 0.271 127 G HA3 0.536 4.496 3.960 -0.000 0.000 0.271 127 G C -0.092 174.878 174.900 0.117 0.000 1.144 127 G CA 0.317 45.459 45.100 0.070 0.000 0.700 127 G HN 1.398 nan 8.290 nan 0.000 0.500 128 S N -0.465 115.324 115.700 0.147 0.000 2.652 128 S HA 0.630 5.100 4.470 -0.000 0.000 0.267 128 S C 1.895 176.656 174.600 0.269 0.000 1.201 128 S CA 0.363 58.684 58.200 0.202 0.000 0.996 128 S CB 1.173 64.451 63.200 0.129 0.000 1.054 128 S HN 0.710 nan 8.310 nan 0.000 0.561 129 G N 0.038 108.928 108.800 0.150 0.000 2.446 129 G HA2 0.087 4.047 3.960 -0.000 0.000 0.217 129 G HA3 0.087 4.047 3.960 -0.000 0.000 0.217 129 G C 1.004 175.783 174.900 -0.202 0.000 1.168 129 G CA 0.613 45.492 45.100 -0.368 0.000 0.771 129 G HN 1.176 nan 8.290 nan 0.000 0.551 130 G N -1.446 107.345 108.800 -0.015 0.000 3.651 130 G HA2 0.424 4.384 3.960 -0.000 0.000 0.279 130 G HA3 0.424 4.384 3.960 -0.000 0.000 0.279 130 G C -0.852 174.209 174.900 0.269 0.000 1.024 130 G CA 0.436 45.604 45.100 0.113 0.000 0.813 130 G HN 0.670 nan 8.290 nan 0.000 0.518 131 V N 0.976 121.026 119.914 0.226 0.000 2.737 131 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 131 V C -0.886 175.334 176.094 0.211 0.000 1.163 131 V CA -1.077 61.374 62.300 0.252 0.000 0.925 131 V CB 1.279 33.195 31.823 0.155 0.000 1.037 131 V HN 0.491 nan 8.190 nan 0.000 0.433 132 C N 4.064 123.520 119.300 0.260 0.000 2.411 132 C HA 0.983 5.443 4.460 -0.000 0.000 0.330 132 C C 0.042 175.118 174.990 0.143 0.000 1.224 132 C CA -0.373 58.756 59.018 0.184 0.000 1.770 132 C CB 0.674 28.539 27.740 0.208 0.000 2.297 132 C HN 1.196 nan 8.230 nan 0.000 0.507 133 S N 1.667 117.424 115.700 0.094 0.000 2.549 133 S HA 0.911 5.381 4.470 -0.000 0.000 0.280 133 S C -0.814 173.813 174.600 0.044 0.000 1.109 133 S CA 0.321 58.561 58.200 0.066 0.000 0.905 133 S CB 1.607 64.842 63.200 0.057 0.000 1.081 133 S HN 2.457 nan 8.310 nan 0.000 0.477 134 A N 3.173 126.008 122.820 0.024 0.000 2.573 134 A HA 0.735 5.055 4.320 -0.000 0.000 0.299 134 A C -1.095 176.478 177.584 -0.019 0.000 1.060 134 A CA -0.669 51.373 52.037 0.008 0.000 0.736 134 A CB 1.314 20.318 19.000 0.007 0.000 1.280 134 A HN 0.783 nan 8.150 nan 0.000 0.401 135 R N 1.908 122.404 120.500 -0.007 0.000 2.625 135 R HA 0.547 4.887 4.340 -0.000 0.000 0.286 135 R C -1.799 174.513 176.300 0.020 0.000 1.406 135 R CA -0.227 55.868 56.100 -0.008 0.000 1.052 135 R CB 0.968 31.290 30.300 0.036 0.000 1.203 135 R HN 0.880 nan 8.270 nan 0.000 0.502 136 D N 1.371 121.776 120.400 0.008 0.000 2.838 136 D HA 0.527 5.167 4.640 -0.000 0.000 0.334 136 D C -1.139 175.180 176.300 0.032 0.000 1.315 136 D CA -0.143 53.874 54.000 0.027 0.000 0.917 136 D CB 1.828 42.638 40.800 0.017 0.000 1.435 136 D HN 0.563 nan 8.370 nan 0.000 0.517 137 C N -0.663 118.652 119.300 0.024 0.000 3.336 137 C HA 1.095 5.555 4.460 -0.000 0.000 0.339 137 C C -1.119 173.862 174.990 -0.015 0.000 1.468 137 C CA -0.533 58.492 59.018 0.011 0.000 1.287 137 C CB 0.815 28.564 27.740 0.015 0.000 1.682 137 C HN 0.845 nan 8.230 nan 0.000 0.451 138 A N -0.174 122.611 122.820 -0.058 0.000 2.608 138 A HA 0.819 5.139 4.320 -0.000 0.000 0.292 138 A C -0.656 176.810 177.584 -0.198 0.000 1.066 138 A CA -0.223 51.746 52.037 -0.113 0.000 0.676 138 A CB 0.659 19.588 19.000 -0.118 0.000 1.277 138 A HN 1.181 nan 8.150 nan 0.000 0.413 139 T N 1.164 115.584 114.554 -0.224 0.000 2.780 139 T HA 0.547 4.897 4.350 -0.000 0.000 0.294 139 T C -0.391 174.076 174.700 -0.389 0.000 0.949 139 T CA -0.212 61.751 62.100 -0.228 0.000 1.074 139 T CB 0.595 69.380 68.868 -0.139 0.000 0.910 139 T HN 0.885 nan 8.240 nan 0.000 0.501 140 V N 3.972 123.696 119.914 -0.316 0.000 2.668 140 V HA 0.257 4.377 4.120 -0.000 0.000 0.304 140 V C -0.274 175.719 176.094 -0.169 0.000 1.071 140 V CA -1.402 60.704 62.300 -0.323 0.000 0.894 140 V CB 2.010 33.634 31.823 -0.333 0.000 1.008 140 V HN 1.004 nan 8.190 nan 0.000 0.425 141 D N 4.855 125.198 120.400 -0.094 0.000 2.434 141 D HA 0.005 4.645 4.640 -0.000 0.000 0.252 141 D C 1.066 177.298 176.300 -0.114 0.000 1.185 141 D CA -0.094 53.864 54.000 -0.070 0.000 0.886 141 D CB 1.446 42.248 40.800 0.003 0.000 1.148 141 D HN 0.703 nan 8.370 nan 0.000 0.483 142 I N -1.284 119.148 120.570 -0.230 0.000 3.684 142 I HA 0.072 4.242 4.170 -0.000 0.000 0.304 142 I C 0.025 175.911 176.117 -0.386 0.000 1.278 142 I CA -0.254 60.854 61.300 -0.320 0.000 1.272 142 I CB -0.265 37.497 38.000 -0.396 0.000 1.029 142 I HN 0.173 nan 8.210 nan 0.000 0.458 143 H N 3.881 122.930 119.070 -0.035 0.000 2.458 143 H HA 0.395 4.951 4.556 -0.000 0.000 0.330 143 H C -2.257 173.062 175.328 -0.014 0.000 1.111 143 H CA -2.433 53.598 56.048 -0.029 0.000 1.245 143 H CB 1.092 30.840 29.762 -0.023 0.000 1.456 143 H HN 0.059 nan 8.280 nan 0.000 0.488 144 P HA 0.029 nan 4.420 nan 0.000 0.261 144 P C 0.376 177.721 177.300 0.075 0.000 1.203 144 P CA 0.061 63.206 63.100 0.075 0.000 0.767 144 P CB 0.739 32.474 31.700 0.058 0.000 0.785 145 R N 1.471 122.014 120.500 0.071 0.000 2.235 145 R HA 0.033 4.372 4.340 -0.000 0.000 0.213 145 R C 0.398 176.728 176.300 0.051 0.000 1.059 145 R CA 0.890 57.027 56.100 0.062 0.000 0.997 145 R CB -0.095 30.244 30.300 0.065 0.000 0.884 145 R HN 0.472 nan 8.270 nan 0.000 0.462 146 T N 0.211 114.797 114.554 0.054 0.000 2.864 146 T HA 0.097 4.447 4.350 -0.000 0.000 0.310 146 T C -0.415 174.309 174.700 0.041 0.000 1.040 146 T CA -0.505 61.623 62.100 0.046 0.000 0.977 146 T CB 1.772 70.672 68.868 0.053 0.000 0.976 146 T HN -0.069 nan 8.240 nan 0.000 0.459 147 S N 2.908 118.626 115.700 0.030 0.000 3.184 147 S HA 0.269 4.739 4.470 -0.000 0.000 0.376 147 S C 1.500 176.116 174.600 0.028 0.000 1.163 147 S CA 1.278 59.492 58.200 0.023 0.000 1.314 147 S CB -0.963 62.245 63.200 0.014 0.000 0.962 147 S HN 1.168 nan 8.310 nan 0.000 0.543 148 G N 5.124 113.943 108.800 0.032 0.000 3.134 148 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.195 148 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.195 148 G C 0.002 174.931 174.900 0.049 0.000 1.054 148 G CA -0.332 44.790 45.100 0.036 0.000 0.828 148 G HN 0.636 nan 8.290 nan 0.000 0.462 149 N N 1.556 120.294 118.700 0.063 0.000 2.347 149 N HA 0.346 5.086 4.740 -0.000 0.000 0.253 149 N C -0.522 175.032 175.510 0.073 0.000 1.274 149 N CA 0.027 53.131 53.050 0.090 0.000 0.941 149 N CB 0.210 38.768 38.487 0.118 0.000 1.200 149 N HN 0.341 nan 8.380 nan 0.000 0.514 150 N N -0.399 118.365 118.700 0.106 0.000 2.405 150 N HA 0.315 5.055 4.740 -0.000 0.000 0.299 150 N C -0.778 174.690 175.510 -0.069 0.000 1.075 150 N CA -0.455 52.583 53.050 -0.020 0.000 0.884 150 N CB 1.894 40.356 38.487 -0.040 0.000 1.194 150 N HN 0.139 nan 8.380 nan 0.000 0.491 151 V N 2.422 122.186 119.914 -0.249 0.000 2.481 151 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 151 V C -0.474 175.289 176.094 -0.551 0.000 1.042 151 V CA -0.320 61.842 62.300 -0.229 0.000 0.928 151 V CB 0.077 31.805 31.823 -0.157 0.000 0.986 151 V HN 0.432 nan 8.190 nan 0.000 0.462 152 F N 3.035 122.744 119.950 -0.402 0.000 2.532 152 F HA 0.799 5.326 4.527 -0.000 0.000 0.321 152 F C -0.016 175.429 175.800 -0.593 0.000 1.089 152 F CA -0.698 56.928 58.000 -0.623 0.000 0.926 152 F CB 2.176 40.456 39.000 -1.200 0.000 1.168 152 F HN 0.175 nan 8.300 nan 0.000 0.459 153 V N 0.760 120.559 119.914 -0.192 0.000 3.114 153 V HA 1.004 5.124 4.120 -0.000 0.000 0.308 153 V C -0.214 175.872 176.094 -0.014 0.000 1.168 153 V CA -0.649 61.596 62.300 -0.092 0.000 1.015 153 V CB 1.966 33.747 31.823 -0.070 0.000 1.050 153 V HN 1.047 nan 8.190 nan 0.000 0.433 154 G N 0.356 109.177 108.800 0.034 0.000 2.320 154 G HA2 0.480 4.440 3.960 -0.000 0.000 0.296 154 G HA3 0.480 4.440 3.960 -0.000 0.000 0.296 154 G C -1.886 173.034 174.900 0.033 0.000 1.306 154 G CA 0.026 45.155 45.100 0.047 0.000 0.836 154 G HN 1.021 nan 8.290 nan 0.000 0.517 155 V N 0.520 120.433 119.914 -0.001 0.000 2.539 155 V HA 0.816 4.936 4.120 -0.000 0.000 0.292 155 V C 0.011 176.045 176.094 -0.100 0.000 1.045 155 V CA -0.826 61.448 62.300 -0.044 0.000 0.945 155 V CB 1.042 32.831 31.823 -0.056 0.000 0.993 155 V HN 0.870 nan 8.190 nan 0.000 0.464 156 I N 6.555 127.045 120.570 -0.133 0.000 2.562 156 I HA 0.620 4.790 4.170 -0.000 0.000 0.301 156 I C -0.939 175.050 176.117 -0.213 0.000 1.003 156 I CA -0.467 60.715 61.300 -0.198 0.000 1.127 156 I CB 1.640 39.532 38.000 -0.180 0.000 1.304 156 I HN 0.831 nan 8.210 nan 0.000 0.446 157 C N 5.830 124.942 119.300 -0.314 0.000 2.396 157 C HA 0.778 5.238 4.460 -0.000 0.000 0.321 157 C C -0.209 174.916 174.990 0.225 0.000 1.233 157 C CA -0.011 58.947 59.018 -0.099 0.000 1.440 157 C CB 0.554 28.148 27.740 -0.242 0.000 2.110 157 C HN 0.895 nan 8.230 nan 0.000 0.473 158 S N 2.389 118.223 115.700 0.223 0.000 2.745 158 S HA 0.916 5.386 4.470 -0.000 0.000 0.306 158 S C -0.931 173.613 174.600 -0.092 0.000 1.137 158 S CA -0.595 57.758 58.200 0.254 0.000 0.900 158 S CB 1.867 65.143 63.200 0.126 0.000 1.176 158 S HN 0.983 nan 8.310 nan 0.000 0.520 159 S N -0.928 114.595 115.700 -0.295 0.000 2.543 159 S HA 0.577 5.047 4.470 -0.000 0.000 0.274 159 S C 0.110 174.467 174.600 -0.406 0.000 1.149 159 S CA -0.010 57.752 58.200 -0.729 0.000 0.866 159 S CB 1.012 63.022 63.200 -1.984 0.000 1.111 159 S HN 0.901 nan 8.310 nan 0.000 0.457 160 A N 2.897 125.549 122.820 -0.280 0.000 2.021 160 A HA 0.358 4.678 4.320 -0.000 0.000 0.216 160 A C 0.859 178.375 177.584 -0.114 0.000 1.163 160 A CA 0.845 52.802 52.037 -0.134 0.000 0.676 160 A CB -0.116 18.832 19.000 -0.087 0.000 0.818 160 A HN 0.651 nan 8.150 nan 0.000 0.453 161 K N -0.600 119.684 120.400 -0.194 0.000 2.761 161 K HA 0.298 4.618 4.320 -0.000 0.000 0.257 161 K C -1.550 174.962 176.600 -0.147 0.000 1.053 161 K CA -0.569 55.657 56.287 -0.101 0.000 1.035 161 K CB 0.423 32.894 32.500 -0.049 0.000 1.267 161 K HN 0.337 nan 8.250 nan 0.000 0.505 162 W N 1.558 122.836 121.300 -0.036 0.000 1.992 162 W HA 0.251 4.911 4.660 -0.000 0.000 0.360 162 W C 0.172 176.658 176.519 -0.055 0.000 1.369 162 W CA 0.214 57.523 57.345 -0.060 0.000 1.403 162 W CB 1.179 30.616 29.460 -0.039 0.000 1.215 162 W HN 0.310 nan 8.180 nan 0.000 0.643 163 T N 1.251 115.992 114.554 0.312 0.000 3.548 163 T HA 0.102 4.452 4.350 -0.000 0.000 0.329 163 T C -0.790 173.987 174.700 0.128 0.000 0.960 163 T CA -0.891 61.297 62.100 0.148 0.000 1.041 163 T CB 0.841 69.752 68.868 0.072 0.000 1.065 163 T HN 0.281 nan 8.240 nan 0.000 0.459 164 S N 2.231 117.972 115.700 0.068 0.000 2.715 164 S HA 0.417 4.887 4.470 -0.000 0.000 0.318 164 S C 0.839 175.460 174.600 0.034 0.000 1.242 164 S CA 0.659 58.873 58.200 0.023 0.000 1.044 164 S CB -0.008 63.192 63.200 -0.000 0.000 0.760 164 S HN 1.229 nan 8.310 nan 0.000 0.501 165 G N 2.003 110.814 108.800 0.018 0.000 2.358 165 G HA2 0.308 4.268 3.960 -0.000 0.000 0.301 165 G HA3 0.308 4.268 3.960 -0.000 0.000 0.301 165 G C -1.034 173.865 174.900 -0.002 0.000 1.539 165 G CA -1.192 43.922 45.100 0.023 0.000 0.893 165 G HN 0.734 nan 8.290 nan 0.000 0.636 166 R N -0.165 120.311 120.500 -0.040 0.000 2.590 166 R HA 0.527 4.867 4.340 -0.000 0.000 0.274 166 R C -0.581 175.667 176.300 -0.087 0.000 1.061 166 R CA -0.216 55.818 56.100 -0.110 0.000 1.081 166 R CB 1.055 31.273 30.300 -0.136 0.000 0.984 166 R HN 0.752 nan 8.270 nan 0.000 0.448 167 V N 6.416 126.223 119.914 -0.179 0.000 2.735 167 V HA 0.661 4.781 4.120 -0.000 0.000 0.310 167 V C -0.861 175.107 176.094 -0.209 0.000 1.061 167 V CA -0.821 61.302 62.300 -0.296 0.000 0.913 167 V CB 1.798 33.328 31.823 -0.488 0.000 1.005 167 V HN 0.839 nan 8.190 nan 0.000 0.428 168 I N 4.535 124.992 120.570 -0.188 0.000 2.913 168 I HA 0.920 5.090 4.170 -0.000 0.000 0.302 168 I C -0.064 176.019 176.117 -0.057 0.000 1.246 168 I CA 0.482 61.763 61.300 -0.032 0.000 1.010 168 I CB 2.178 40.230 38.000 0.086 0.000 1.259 168 I HN 1.011 nan 8.210 nan 0.000 0.434 169 G N 3.476 112.275 108.800 -0.001 0.000 2.356 169 G HA2 0.266 4.226 3.960 -0.000 0.000 0.266 169 G HA3 0.266 4.226 3.960 -0.000 0.000 0.266 169 G C -1.469 173.451 174.900 0.032 0.000 1.312 169 G CA -0.234 44.870 45.100 0.007 0.000 0.922 169 G HN 0.624 nan 8.290 nan 0.000 0.480 170 T N 0.553 115.131 114.554 0.041 0.000 2.912 170 T HA 0.634 4.984 4.350 -0.000 0.000 0.299 170 T C -0.906 173.828 174.700 0.057 0.000 1.052 170 T CA -0.484 61.648 62.100 0.055 0.000 0.996 170 T CB 1.853 70.753 68.868 0.052 0.000 1.070 170 T HN 0.600 nan 8.240 nan 0.000 0.465 171 I N 2.535 123.146 120.570 0.070 0.000 2.420 171 I HA 0.600 4.770 4.170 -0.000 0.000 0.282 171 I C 0.086 176.233 176.117 0.051 0.000 1.019 171 I CA -0.797 60.535 61.300 0.053 0.000 1.130 171 I CB 0.592 38.638 38.000 0.075 0.000 1.262 171 I HN 0.832 nan 8.210 nan 0.000 0.454 172 A N 4.404 127.230 122.820 0.010 0.000 2.337 172 A HA 0.886 5.206 4.320 -0.000 0.000 0.329 172 A C -0.191 177.386 177.584 -0.013 0.000 1.146 172 A CA -0.547 51.521 52.037 0.051 0.000 0.800 172 A CB 1.777 20.863 19.000 0.143 0.000 1.220 172 A HN 0.597 nan 8.150 nan 0.000 0.472 173 T N 0.347 114.983 114.554 0.137 0.000 3.012 173 T HA 0.691 5.041 4.350 -0.000 0.000 0.330 173 T C -0.965 173.847 174.700 0.186 0.000 1.321 173 T CA 0.288 62.474 62.100 0.144 0.000 1.067 173 T CB 1.361 70.258 68.868 0.049 0.000 1.235 173 T HN 1.758 nan 8.240 nan 0.000 0.479 174 T N 1.270 115.928 114.554 0.173 0.000 2.923 174 T HA 0.564 4.914 4.350 -0.000 0.000 0.311 174 T C -1.137 173.556 174.700 -0.012 0.000 1.183 174 T CA -0.836 61.288 62.100 0.040 0.000 1.020 174 T CB 1.956 70.789 68.868 -0.060 0.000 1.165 174 T HN 0.686 nan 8.240 nan 0.000 0.482 175 Q N 2.417 122.185 119.800 -0.054 0.000 2.360 175 Q HA 0.514 4.854 4.340 -0.000 0.000 0.254 175 Q C -0.921 175.018 176.000 -0.100 0.000 0.975 175 Q CA -0.776 54.978 55.803 -0.082 0.000 0.912 175 Q CB 0.898 29.578 28.738 -0.098 0.000 1.212 175 Q HN 0.689 nan 8.270 nan 0.000 0.452 176 V N 7.905 127.757 119.914 -0.102 0.000 2.397 176 V HA 0.050 4.170 4.120 -0.000 0.000 0.262 176 V C 0.820 176.835 176.094 -0.133 0.000 1.047 176 V CA 0.451 62.682 62.300 -0.114 0.000 1.003 176 V CB -0.304 31.461 31.823 -0.096 0.000 1.037 176 V HN 0.843 nan 8.190 nan 0.000 0.480 177 I N 0.212 120.681 120.570 -0.168 0.000 4.263 177 I HA 0.508 4.678 4.170 -0.000 0.000 0.335 177 I C -0.213 175.619 176.117 -0.474 0.000 1.389 177 I CA -0.106 61.028 61.300 -0.277 0.000 1.156 177 I CB 0.572 38.396 38.000 -0.294 0.000 1.510 177 I HN 0.484 nan 8.210 nan 0.000 0.566 178 H N 1.679 120.692 119.070 -0.096 0.000 3.129 178 H HA 0.458 5.013 4.556 -0.000 0.000 0.342 178 H C -1.356 173.895 175.328 -0.128 0.000 1.092 178 H CA -0.508 55.488 56.048 -0.087 0.000 1.310 178 H CB 1.942 31.655 29.762 -0.082 0.000 1.932 178 H HN 0.277 nan 8.280 nan 0.000 0.507 179 E N 2.662 122.910 120.200 0.080 0.000 2.145 179 E HA 0.216 4.566 4.350 -0.000 0.000 0.270 179 E C -0.511 176.160 176.600 0.118 0.000 0.906 179 E CA -0.572 55.844 56.400 0.027 0.000 0.761 179 E CB 2.005 31.725 29.700 0.033 0.000 1.116 179 E HN 0.420 nan 8.360 nan 0.000 0.408 180 Y N 3.209 123.520 120.300 0.017 0.000 2.632 180 Y HA -0.099 4.450 4.550 -0.000 0.000 0.329 180 Y C 1.284 177.188 175.900 0.006 0.000 1.174 180 Y CA -0.685 57.416 58.100 0.001 0.000 1.469 180 Y CB 0.527 38.985 38.460 -0.003 0.000 1.242 180 Y HN 0.443 nan 8.280 nan 0.000 0.540 181 Q N 2.196 122.086 119.800 0.149 0.000 2.421 181 Q HA 0.447 4.787 4.340 -0.000 0.000 0.255 181 Q C -0.975 175.049 176.000 0.040 0.000 1.013 181 Q CA -0.581 55.257 55.803 0.058 0.000 0.895 181 Q CB 1.804 30.552 28.738 0.017 0.000 1.271 181 Q HN 0.438 nan 8.270 nan 0.000 0.460 182 V N 2.531 122.456 119.914 0.019 0.000 2.924 182 V HA 0.253 4.373 4.120 -0.000 0.000 0.300 182 V C -0.989 175.103 176.094 -0.003 0.000 1.227 182 V CA -1.066 61.257 62.300 0.038 0.000 0.954 182 V CB 2.097 34.002 31.823 0.137 0.000 1.055 182 V HN 0.927 nan 8.190 nan 0.000 0.429 183 L N 5.855 127.095 121.223 0.029 0.000 2.700 183 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 183 L C -0.077 176.814 176.870 0.035 0.000 1.176 183 L CA 0.684 55.535 54.840 0.020 0.000 0.961 183 L CB 0.284 42.369 42.059 0.043 0.000 1.249 183 L HN 0.809 nan 8.230 nan 0.000 0.487 184 Q N 7.467 127.206 119.800 -0.102 0.000 2.456 184 Q HA 0.245 4.584 4.340 -0.000 0.000 0.252 184 Q C -1.418 174.556 176.000 -0.043 0.000 1.042 184 Q CA -1.773 53.899 55.803 -0.220 0.000 0.766 184 Q CB 1.336 29.710 28.738 -0.608 0.000 1.196 184 Q HN 0.534 nan 8.270 nan 0.000 0.504 185 P HA -0.246 nan 4.420 nan 0.000 0.219 185 P C 0.620 177.942 177.300 0.038 0.000 1.151 185 P CA 1.424 64.559 63.100 0.059 0.000 0.850 185 P CB 0.392 32.147 31.700 0.091 0.000 0.784 186 L N -2.266 118.982 121.223 0.042 0.000 2.592 186 L HA 0.155 4.495 4.340 -0.000 0.000 0.227 186 L C 1.444 178.318 176.870 0.007 0.000 1.127 186 L CA 0.220 55.083 54.840 0.039 0.000 0.884 186 L CB -0.170 41.940 42.059 0.085 0.000 1.065 186 L HN -0.001 nan 8.230 nan 0.000 0.457 187 K N 0.000 120.386 120.400 -0.024 0.000 2.780 187 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 187 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 187 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543