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 1lod_1_G DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.725 174.700 0.042 0.000 1.109 1 T CA 0.000 62.118 62.100 0.030 0.000 1.349 1 T CB 0.000 68.884 68.868 0.027 0.000 0.612 2 E N 1.597 121.826 120.200 0.049 0.000 2.210 2 E HA 0.691 5.045 4.350 0.006 0.000 0.266 2 E C -0.568 176.074 176.600 0.070 0.000 0.883 2 E CA -0.910 55.532 56.400 0.069 0.000 0.761 2 E CB 1.992 31.756 29.700 0.105 0.000 1.156 2 E HN 0.701 nan 8.360 nan 0.000 0.412 3 T N -0.727 113.869 114.554 0.070 0.000 2.906 3 T HA 0.641 4.994 4.350 0.006 0.000 0.295 3 T C -0.421 174.327 174.700 0.081 0.000 1.061 3 T CA -0.740 61.403 62.100 0.071 0.000 1.000 3 T CB 1.886 70.786 68.868 0.054 0.000 1.103 3 T HN 0.202 nan 8.240 nan 0.000 0.486 4 T N 2.038 116.645 114.554 0.088 0.000 2.921 4 T HA 0.736 5.089 4.350 0.006 0.000 0.297 4 T C -0.937 173.810 174.700 0.078 0.000 1.013 4 T CA -0.692 61.474 62.100 0.110 0.000 0.990 4 T CB 1.618 70.569 68.868 0.139 0.000 1.023 4 T HN 0.824 nan 8.240 nan 0.000 0.447 5 S N 2.265 118.021 115.700 0.093 0.000 2.556 5 S HA 0.917 5.391 4.470 0.006 0.000 0.271 5 S C -1.358 173.325 174.600 0.139 0.000 1.135 5 S CA -1.013 57.197 58.200 0.017 0.000 0.858 5 S CB 1.470 64.664 63.200 -0.010 0.000 1.114 5 S HN 0.789 nan 8.310 nan 0.000 0.468 6 F N -1.052 118.818 119.950 -0.134 0.000 2.741 6 F HA 0.856 5.385 4.527 0.002 0.000 0.311 6 F C -0.917 174.825 175.800 -0.098 0.000 1.149 6 F CA -0.858 57.072 58.000 -0.117 0.000 0.930 6 F CB 0.948 39.825 39.000 -0.204 0.000 1.312 6 F HN 0.634 nan 8.300 nan 0.000 0.450 7 S N 1.225 116.997 115.700 0.121 0.000 2.546 7 S HA 0.873 5.347 4.470 0.006 0.000 0.274 7 S C -1.475 173.180 174.600 0.092 0.000 1.121 7 S CA -0.745 57.478 58.200 0.038 0.000 0.887 7 S CB 1.880 65.060 63.200 -0.033 0.000 1.094 7 S HN 0.845 nan 8.310 nan 0.000 0.474 8 I N 2.106 122.685 120.570 0.015 0.000 2.503 8 I HA 0.282 4.455 4.170 0.006 0.000 0.282 8 I C 0.496 176.481 176.117 -0.220 0.000 1.059 8 I CA -0.532 60.665 61.300 -0.172 0.000 1.081 8 I CB 2.058 39.815 38.000 -0.405 0.000 1.210 8 I HN 0.756 nan 8.210 nan 0.000 0.450 9 T N 3.566 118.033 114.554 -0.145 0.000 3.043 9 T HA 0.030 4.384 4.350 0.006 0.000 0.263 9 T C 0.526 175.183 174.700 -0.071 0.000 1.094 9 T CA 1.104 63.160 62.100 -0.074 0.000 1.127 9 T CB -0.007 68.839 68.868 -0.038 0.000 0.905 9 T HN 0.462 nan 8.240 nan 0.000 0.490 10 K N 0.434 120.739 120.400 -0.159 0.000 2.571 10 K HA 0.279 4.603 4.320 0.006 0.000 0.252 10 K C -1.850 174.665 176.600 -0.141 0.000 0.956 10 K CA -0.538 55.723 56.287 -0.044 0.000 0.822 10 K CB 0.877 33.377 32.500 0.001 0.000 1.286 10 K HN -0.051 nan 8.250 nan 0.000 0.439 11 F N 1.166 121.157 119.950 0.069 0.000 2.371 11 F HA 0.536 5.069 4.527 0.010 0.000 0.329 11 F C 1.285 177.122 175.800 0.062 0.000 1.107 11 F CA 0.493 58.541 58.000 0.080 0.000 1.137 11 F CB 1.705 40.759 39.000 0.089 0.000 1.214 11 F HN 0.624 nan 8.300 nan 0.000 0.536 12 G N 1.197 110.124 108.800 0.212 0.000 2.714 12 G HA2 0.473 4.436 3.960 0.006 0.000 0.292 12 G HA3 0.473 4.436 3.960 0.006 0.000 0.292 12 G C -2.320 172.657 174.900 0.129 0.000 1.308 12 G CA -1.363 43.816 45.100 0.131 0.000 0.964 12 G HN 0.343 nan 8.290 nan 0.000 0.484 13 P HA -0.030 nan 4.420 nan 0.000 0.220 13 P C -0.094 177.244 177.300 0.062 0.000 1.148 13 P CA 1.212 64.350 63.100 0.062 0.000 0.803 13 P CB 0.462 32.190 31.700 0.047 0.000 0.782 14 D N -0.250 120.198 120.400 0.081 0.000 2.404 14 D HA 0.156 4.800 4.640 0.006 0.000 0.267 14 D C -0.650 175.730 176.300 0.134 0.000 1.194 14 D CA -0.462 53.591 54.000 0.089 0.000 0.910 14 D CB 0.107 40.941 40.800 0.057 0.000 1.090 14 D HN -0.320 nan 8.370 nan 0.000 0.511 15 Q N 2.322 122.260 119.800 0.230 0.000 2.681 15 Q HA 0.172 4.515 4.340 0.006 0.000 0.222 15 Q C 0.776 176.908 176.000 0.220 0.000 1.258 15 Q CA -0.023 55.935 55.803 0.258 0.000 1.014 15 Q CB 0.624 29.618 28.738 0.427 0.000 1.384 15 Q HN 0.431 nan 8.270 nan 0.000 0.570 16 Q N 0.901 120.767 119.800 0.109 0.000 2.364 16 Q HA -0.100 4.243 4.340 0.006 0.000 0.207 16 Q C 0.313 176.282 176.000 -0.051 0.000 0.970 16 Q CA 0.917 56.746 55.803 0.044 0.000 0.888 16 Q CB 0.287 29.037 28.738 0.020 0.000 0.951 16 Q HN 0.648 nan 8.270 nan 0.000 0.469 17 N N -0.034 118.614 118.700 -0.088 0.000 2.313 17 N HA 0.055 4.799 4.740 0.006 0.000 0.207 17 N C -0.040 175.268 175.510 -0.337 0.000 1.141 17 N CA 0.157 53.062 53.050 -0.242 0.000 0.830 17 N CB 0.040 38.390 38.487 -0.227 0.000 1.008 17 N HN 0.101 nan 8.380 nan 0.000 0.481 18 L N 0.317 121.373 121.223 -0.278 0.000 2.354 18 L HA 0.551 4.894 4.340 0.006 0.000 0.269 18 L C -0.329 176.218 176.870 -0.538 0.000 1.005 18 L CA -1.013 53.555 54.840 -0.453 0.000 0.819 18 L CB 2.351 44.047 42.059 -0.605 0.000 1.311 18 L HN -0.112 nan 8.230 nan 0.000 0.423 19 I N 1.744 122.018 120.570 -0.495 0.000 2.336 19 I HA 0.319 4.492 4.170 0.006 0.000 0.292 19 I C -0.861 175.016 176.117 -0.401 0.000 0.991 19 I CA -0.232 60.880 61.300 -0.312 0.000 1.227 19 I CB 1.083 38.966 38.000 -0.196 0.000 1.366 19 I HN 0.281 nan 8.210 nan 0.000 0.466 20 F N 4.632 124.577 119.950 -0.009 0.000 2.422 20 F HA 0.520 5.049 4.527 0.003 0.000 0.333 20 F C 0.291 176.095 175.800 0.006 0.000 1.095 20 F CA -0.378 57.628 58.000 0.010 0.000 1.038 20 F CB 1.357 40.376 39.000 0.033 0.000 1.156 20 F HN 0.374 nan 8.300 nan 0.000 0.483 21 Q N 0.906 120.814 119.800 0.180 0.000 2.456 21 Q HA 0.625 4.968 4.340 0.006 0.000 0.283 21 Q C 0.258 176.314 176.000 0.094 0.000 1.084 21 Q CA -0.670 55.191 55.803 0.098 0.000 0.801 21 Q CB 2.674 31.437 28.738 0.042 0.000 1.434 21 Q HN 0.889 nan 8.270 nan 0.000 0.419 22 G N 1.656 110.489 108.800 0.056 0.000 2.556 22 G HA2 -0.318 3.645 3.960 0.006 0.000 0.283 22 G HA3 -0.318 3.645 3.960 0.006 0.000 0.283 22 G C 0.096 175.032 174.900 0.061 0.000 1.177 22 G CA 0.381 45.507 45.100 0.044 0.000 0.978 22 G HN 0.753 nan 8.290 nan 0.000 0.554 23 D N 2.286 122.732 120.400 0.076 0.000 2.349 23 D HA 0.209 4.852 4.640 0.006 0.000 0.224 23 D C 1.569 177.988 176.300 0.200 0.000 1.029 23 D CA 0.963 55.022 54.000 0.098 0.000 0.879 23 D CB -0.563 40.297 40.800 0.099 0.000 0.906 23 D HN 0.696 nan 8.370 nan 0.000 0.528 24 G N 0.609 109.539 108.800 0.215 0.000 2.406 24 G HA2 0.293 4.257 3.960 0.006 0.000 0.251 24 G HA3 0.293 4.257 3.960 0.006 0.000 0.251 24 G C -0.642 174.419 174.900 0.269 0.000 1.271 24 G CA 0.083 45.355 45.100 0.287 0.000 0.859 24 G HN 0.128 nan 8.290 nan 0.000 0.540 25 Y N -1.633 118.605 120.300 -0.102 0.000 2.750 25 Y HA 0.717 5.271 4.550 0.007 0.000 0.335 25 Y C -0.486 175.274 175.900 -0.233 0.000 1.252 25 Y CA -1.675 56.162 58.100 -0.440 0.000 1.064 25 Y CB 0.440 38.709 38.460 -0.318 0.000 1.321 25 Y HN 0.449 nan 8.280 nan 0.000 0.451 26 T N 1.722 116.035 114.554 -0.402 0.000 2.824 26 T HA 0.646 5.000 4.350 0.006 0.000 0.280 26 T C -0.912 173.636 174.700 -0.253 0.000 0.995 26 T CA -0.264 61.681 62.100 -0.258 0.000 1.009 26 T CB 1.288 70.155 68.868 -0.001 0.000 0.955 26 T HN 0.839 nan 8.240 nan 0.000 0.452 27 T N 1.955 116.362 114.554 -0.245 0.000 2.885 27 T HA 0.328 4.681 4.350 0.006 0.000 0.322 27 T C -1.108 173.565 174.700 -0.046 0.000 1.387 27 T CA -0.812 61.226 62.100 -0.104 0.000 1.041 27 T CB 0.678 69.486 68.868 -0.099 0.000 1.287 27 T HN 0.684 nan 8.240 nan 0.000 0.491 28 K N 3.317 123.722 120.400 0.009 0.000 3.356 28 K HA -0.197 4.127 4.320 0.006 0.000 0.270 28 K C -0.080 176.547 176.600 0.046 0.000 0.901 28 K CA 0.962 57.265 56.287 0.027 0.000 0.688 28 K CB -0.833 31.679 32.500 0.020 0.000 1.460 28 K HN 0.744 nan 8.250 nan 0.000 0.458 29 E N -2.777 117.469 120.200 0.075 0.000 3.170 29 E HA -0.248 4.105 4.350 0.006 0.000 0.284 29 E C -0.261 176.463 176.600 0.207 0.000 0.967 29 E CA 1.455 57.937 56.400 0.137 0.000 0.919 29 E CB -1.078 28.686 29.700 0.107 0.000 1.469 29 E HN 0.630 nan 8.360 nan 0.000 0.444 30 R N -0.087 120.477 120.500 0.106 0.000 2.803 30 R HA 0.564 4.908 4.340 0.006 0.000 0.276 30 R C -0.141 176.035 176.300 -0.206 0.000 0.978 30 R CA -1.128 54.987 56.100 0.024 0.000 0.939 30 R CB 1.231 31.514 30.300 -0.027 0.000 1.179 30 R HN -0.031 nan 8.270 nan 0.000 0.472 31 L N 1.557 122.447 121.223 -0.554 0.000 2.325 31 L HA 0.260 4.604 4.340 0.006 0.000 0.284 31 L C -0.765 175.925 176.870 -0.300 0.000 1.089 31 L CA 0.620 55.107 54.840 -0.589 0.000 0.836 31 L CB 1.109 42.601 42.059 -0.945 0.000 1.184 31 L HN 0.543 nan 8.230 nan 0.000 0.444 32 T N 6.836 121.203 114.554 -0.312 0.000 2.738 32 T HA 0.253 4.607 4.350 0.006 0.000 0.298 32 T C 1.046 175.703 174.700 -0.071 0.000 0.962 32 T CA -0.372 61.586 62.100 -0.237 0.000 0.972 32 T CB 1.132 69.709 68.868 -0.485 0.000 0.928 32 T HN 0.429 nan 8.240 nan 0.000 0.474 33 L N 3.340 124.583 121.223 0.034 0.000 2.168 33 L HA 0.242 4.586 4.340 0.006 0.000 0.203 33 L C 1.540 178.483 176.870 0.122 0.000 1.078 33 L CA 1.343 56.244 54.840 0.101 0.000 0.780 33 L CB -0.406 41.736 42.059 0.139 0.000 0.939 33 L HN 0.800 nan 8.230 nan 0.000 0.451 34 T N -3.293 111.332 114.554 0.119 0.000 2.903 34 T HA 0.474 4.828 4.350 0.006 0.000 0.299 34 T C -0.222 174.546 174.700 0.113 0.000 1.093 34 T CA -0.942 61.230 62.100 0.120 0.000 1.002 34 T CB 2.530 71.463 68.868 0.109 0.000 1.127 34 T HN -0.111 nan 8.240 nan 0.000 0.488 35 K N 0.437 120.906 120.400 0.114 0.000 2.240 35 K HA 0.699 5.022 4.320 0.006 0.000 0.237 35 K C 0.133 176.779 176.600 0.077 0.000 1.027 35 K CA -1.075 55.270 56.287 0.097 0.000 0.937 35 K CB 1.051 33.614 32.500 0.104 0.000 1.171 35 K HN 0.781 nan 8.250 nan 0.000 0.479 36 A N 1.519 124.378 122.820 0.064 0.000 2.990 36 A HA 0.302 4.625 4.320 0.006 0.000 0.282 36 A C -0.601 177.011 177.584 0.046 0.000 1.688 36 A CA -0.143 51.927 52.037 0.055 0.000 1.391 36 A CB -0.519 18.510 19.000 0.049 0.000 1.112 36 A HN 0.316 nan 8.150 nan 0.000 0.588 37 V N 2.637 122.577 119.914 0.044 0.000 3.087 37 V HA 0.480 4.604 4.120 0.006 0.000 0.306 37 V C -0.246 175.864 176.094 0.027 0.000 1.187 37 V CA -1.057 61.263 62.300 0.033 0.000 0.999 37 V CB 2.085 33.928 31.823 0.032 0.000 1.049 37 V HN 0.900 nan 8.190 nan 0.000 0.431 38 R N 3.298 123.808 120.500 0.017 0.000 2.679 38 R HA 0.360 4.703 4.340 0.006 0.000 0.269 38 R C 0.330 176.636 176.300 0.010 0.000 1.076 38 R CA 0.064 56.169 56.100 0.008 0.000 1.160 38 R CB 0.110 30.411 30.300 0.002 0.000 1.054 38 R HN 0.870 nan 8.270 nan 0.000 0.507 39 N N 1.013 119.715 118.700 0.003 0.000 2.689 39 N HA -0.177 4.567 4.740 0.006 0.000 0.263 39 N C -0.642 174.879 175.510 0.018 0.000 0.987 39 N CA 1.617 54.673 53.050 0.009 0.000 0.782 39 N CB -1.004 37.487 38.487 0.007 0.000 0.903 39 N HN 0.734 nan 8.380 nan 0.000 0.547 40 T N -4.098 110.472 114.554 0.027 0.000 2.926 40 T HA 0.768 5.122 4.350 0.006 0.000 0.289 40 T C -0.025 174.699 174.700 0.039 0.000 1.054 40 T CA -0.882 61.238 62.100 0.032 0.000 1.015 40 T CB 2.872 71.765 68.868 0.041 0.000 1.167 40 T HN 0.066 nan 8.240 nan 0.000 0.526 41 V N -0.428 119.508 119.914 0.037 0.000 2.888 41 V HA 0.881 5.004 4.120 0.006 0.000 0.309 41 V C -0.509 175.613 176.094 0.048 0.000 1.114 41 V CA -0.008 62.312 62.300 0.033 0.000 0.940 41 V CB 1.588 33.415 31.823 0.007 0.000 1.021 41 V HN 1.501 nan 8.190 nan 0.000 0.426 42 G N 5.697 114.532 108.800 0.058 0.000 2.638 42 G HA2 0.810 4.774 3.960 0.006 0.000 0.302 42 G HA3 0.810 4.774 3.960 0.006 0.000 0.302 42 G C -1.425 173.516 174.900 0.068 0.000 1.365 42 G CA -0.887 44.264 45.100 0.085 0.000 0.987 42 G HN 0.830 nan 8.290 nan 0.000 0.495 43 R N -0.036 120.514 120.500 0.083 0.000 2.740 43 R HA 0.789 5.132 4.340 0.006 0.000 0.273 43 R C -1.272 175.067 176.300 0.065 0.000 0.998 43 R CA -0.989 55.155 56.100 0.073 0.000 0.900 43 R CB 2.644 32.987 30.300 0.071 0.000 1.223 43 R HN 0.815 nan 8.270 nan 0.000 0.466 44 A N 2.761 125.575 122.820 -0.011 0.000 2.427 44 A HA 0.679 5.002 4.320 0.006 0.000 0.298 44 A C -1.213 176.250 177.584 -0.201 0.000 1.036 44 A CA -0.680 51.264 52.037 -0.154 0.000 0.701 44 A CB 1.228 20.130 19.000 -0.163 0.000 1.250 44 A HN 0.532 nan 8.150 nan 0.000 0.412 45 L N 1.486 122.558 121.223 -0.252 0.000 2.354 45 L HA 0.483 4.827 4.340 0.006 0.000 0.269 45 L C -0.551 176.197 176.870 -0.203 0.000 1.005 45 L CA -0.993 53.703 54.840 -0.240 0.000 0.819 45 L CB 1.693 43.627 42.059 -0.208 0.000 1.311 45 L HN 0.776 nan 8.230 nan 0.000 0.423 46 Y N 0.821 120.957 120.300 -0.274 0.000 2.425 46 Y HA -0.011 4.541 4.550 0.004 0.000 0.331 46 Y C 1.520 177.257 175.900 -0.272 0.000 1.157 46 Y CA 0.087 57.994 58.100 -0.322 0.000 1.372 46 Y CB 1.404 39.666 38.460 -0.330 0.000 1.253 46 Y HN 0.750 nan 8.280 nan 0.000 0.536 47 S N 1.472 116.661 115.700 -0.852 0.000 2.423 47 S HA -0.075 4.398 4.470 0.006 0.000 0.231 47 S C 0.974 175.284 174.600 -0.484 0.000 1.014 47 S CA 0.561 58.423 58.200 -0.564 0.000 0.965 47 S CB -0.365 62.539 63.200 -0.493 0.000 0.785 47 S HN 0.530 nan 8.310 nan 0.000 0.495 48 S N 3.203 118.524 115.700 -0.631 0.000 2.523 48 S HA 0.454 4.927 4.470 0.006 0.000 0.275 48 S C -2.714 171.861 174.600 -0.041 0.000 1.281 48 S CA -1.758 56.313 58.200 -0.216 0.000 1.050 48 S CB 0.137 63.297 63.200 -0.067 0.000 0.937 48 S HN 0.121 nan 8.310 nan 0.000 0.492 49 P HA 0.153 nan 4.420 nan 0.000 0.265 49 P C -0.865 176.443 177.300 0.013 0.000 1.193 49 P CA -0.196 62.881 63.100 -0.038 0.000 0.765 49 P CB 0.200 31.854 31.700 -0.077 0.000 0.823 50 I N 2.913 123.497 120.570 0.023 0.000 2.412 50 I HA 0.173 4.347 4.170 0.006 0.000 0.296 50 I C 0.429 176.596 176.117 0.082 0.000 0.987 50 I CA -0.765 60.574 61.300 0.065 0.000 1.180 50 I CB 0.651 38.678 38.000 0.044 0.000 1.340 50 I HN 0.404 nan 8.210 nan 0.000 0.455 51 H N 5.929 125.001 119.070 0.003 0.000 2.846 51 H HA 0.258 4.817 4.556 0.005 0.000 0.278 51 H C 0.373 175.716 175.328 0.024 0.000 1.117 51 H CA -0.069 55.965 56.048 -0.024 0.000 1.406 51 H CB 1.019 30.771 29.762 -0.017 0.000 1.445 51 H HN 0.527 nan 8.280 nan 0.000 0.469 52 I N 5.664 126.347 120.570 0.188 0.000 3.462 52 I HA 0.129 4.303 4.170 0.006 0.000 0.290 52 I C -0.230 176.063 176.117 0.293 0.000 1.236 52 I CA 0.238 61.664 61.300 0.211 0.000 1.418 52 I CB 0.153 38.275 38.000 0.202 0.000 1.102 52 I HN 0.543 nan 8.210 nan 0.000 0.441 53 W N -0.565 120.761 121.300 0.043 0.000 3.005 53 W HA 0.483 5.146 4.660 0.005 0.000 0.343 53 W C -2.016 174.464 176.519 -0.064 0.000 1.243 53 W CA -1.079 56.260 57.345 -0.009 0.000 1.186 53 W CB 0.315 29.810 29.460 0.058 0.000 1.453 53 W HN -0.080 nan 8.180 nan 0.000 0.575 54 D N 0.245 120.705 120.400 0.099 0.000 2.757 54 D HA 0.349 4.993 4.640 0.006 0.000 0.249 54 D C 0.815 177.212 176.300 0.162 0.000 1.168 54 D CA -0.221 53.741 54.000 -0.062 0.000 0.870 54 D CB 2.409 43.139 40.800 -0.117 0.000 1.411 54 D HN 0.342 nan 8.370 nan 0.000 0.525 55 S N 3.903 119.635 115.700 0.054 0.000 2.387 55 S HA -0.130 4.343 4.470 0.006 0.000 0.226 55 S C 1.763 176.461 174.600 0.163 0.000 1.026 55 S CA 0.282 58.641 58.200 0.266 0.000 0.972 55 S CB -0.205 63.110 63.200 0.193 0.000 0.814 55 S HN 0.440 nan 8.310 nan 0.000 0.477 56 K N 1.659 122.112 120.400 0.089 0.000 2.113 56 K HA -0.137 4.186 4.320 0.006 0.000 0.208 56 K C 2.204 178.849 176.600 0.075 0.000 1.047 56 K CA 2.075 58.405 56.287 0.070 0.000 0.928 56 K CB -0.768 31.761 32.500 0.049 0.000 0.716 56 K HN 0.719 nan 8.250 nan 0.000 0.446 57 T N -4.647 109.956 114.554 0.083 0.000 3.001 57 T HA 0.197 4.550 4.350 0.006 0.000 0.251 57 T C 1.261 176.021 174.700 0.099 0.000 1.040 57 T CA 0.828 62.972 62.100 0.074 0.000 0.985 57 T CB 0.472 69.373 68.868 0.054 0.000 1.011 57 T HN 0.298 nan 8.240 nan 0.000 0.509 58 G N 2.025 110.920 108.800 0.158 0.000 2.175 58 G HA2 -0.274 3.690 3.960 0.006 0.000 0.265 58 G HA3 -0.274 3.690 3.960 0.006 0.000 0.265 58 G C 0.021 175.016 174.900 0.159 0.000 0.979 58 G CA 0.103 45.308 45.100 0.176 0.000 0.663 58 G HN 0.626 nan 8.290 nan 0.000 0.533 59 N N -0.491 118.294 118.700 0.141 0.000 2.444 59 N HA 0.530 5.273 4.740 0.006 0.000 0.255 59 N C 0.159 175.780 175.510 0.184 0.000 1.255 59 N CA 0.182 53.303 53.050 0.117 0.000 0.933 59 N CB 1.592 40.120 38.487 0.068 0.000 1.143 59 N HN 0.185 nan 8.380 nan 0.000 0.453 60 V N 0.088 120.104 119.914 0.171 0.000 2.876 60 V HA 0.640 4.763 4.120 0.006 0.000 0.312 60 V C 0.029 176.261 176.094 0.230 0.000 1.085 60 V CA -1.121 61.332 62.300 0.255 0.000 0.945 60 V CB 1.753 33.723 31.823 0.245 0.000 1.017 60 V HN 0.795 nan 8.190 nan 0.000 0.428 61 A N 2.906 125.900 122.820 0.290 0.000 2.304 61 A HA 0.648 4.972 4.320 0.006 0.000 0.271 61 A C -0.062 177.729 177.584 0.345 0.000 1.091 61 A CA -0.452 51.747 52.037 0.269 0.000 0.812 61 A CB 0.185 19.353 19.000 0.279 0.000 1.056 61 A HN 0.804 nan 8.150 nan 0.000 0.489 62 N N 0.079 118.913 118.700 0.224 0.000 2.473 62 N HA 0.703 5.446 4.740 0.006 0.000 0.291 62 N C -0.905 174.765 175.510 0.266 0.000 1.083 62 N CA 0.070 53.212 53.050 0.153 0.000 0.951 62 N CB 1.189 39.695 38.487 0.032 0.000 1.164 62 N HN 0.570 nan 8.380 nan 0.000 0.480 63 F N -1.469 118.587 119.950 0.178 0.000 2.645 63 F HA 0.768 5.298 4.527 0.005 0.000 0.310 63 F C -0.959 174.877 175.800 0.060 0.000 1.102 63 F CA -1.267 56.795 58.000 0.104 0.000 0.952 63 F CB 0.697 39.768 39.000 0.118 0.000 1.326 63 F HN 0.163 nan 8.300 nan 0.000 0.456 64 V N -0.922 119.153 119.914 0.269 0.000 2.841 64 V HA 0.900 5.024 4.120 0.006 0.000 0.310 64 V C -0.932 175.228 176.094 0.109 0.000 1.090 64 V CA -0.571 61.802 62.300 0.122 0.000 0.930 64 V CB 1.098 32.924 31.823 0.005 0.000 1.014 64 V HN 1.182 nan 8.190 nan 0.000 0.425 65 T N 2.056 116.622 114.554 0.019 0.000 2.933 65 T HA 0.782 5.136 4.350 0.006 0.000 0.305 65 T C -0.587 174.060 174.700 -0.088 0.000 1.092 65 T CA 0.214 62.265 62.100 -0.082 0.000 1.008 65 T CB 1.685 70.410 68.868 -0.238 0.000 1.102 65 T HN 1.618 nan 8.240 nan 0.000 0.469 66 S N 2.972 118.640 115.700 -0.053 0.000 2.570 66 S HA 0.962 5.436 4.470 0.006 0.000 0.286 66 S C -1.129 173.505 174.600 0.057 0.000 1.099 66 S CA -0.826 57.300 58.200 -0.125 0.000 0.913 66 S CB 1.443 64.572 63.200 -0.118 0.000 1.085 66 S HN 0.822 nan 8.310 nan 0.000 0.480 67 F N -2.059 117.894 119.950 0.005 0.000 2.693 67 F HA 0.783 5.312 4.527 0.003 0.000 0.309 67 F C -0.938 174.912 175.800 0.083 0.000 1.129 67 F CA -0.937 57.108 58.000 0.075 0.000 0.948 67 F CB 1.141 40.228 39.000 0.146 0.000 1.315 67 F HN 0.497 nan 8.300 nan 0.000 0.447 68 T N 2.678 117.427 114.554 0.324 0.000 2.807 68 T HA 0.701 5.055 4.350 0.006 0.000 0.279 68 T C -1.173 173.690 174.700 0.271 0.000 0.993 68 T CA -0.427 61.781 62.100 0.181 0.000 0.970 68 T CB 1.139 70.056 68.868 0.082 0.000 0.950 68 T HN 0.664 nan 8.240 nan 0.000 0.441 69 F N 1.014 120.932 119.950 -0.054 0.000 2.650 69 F HA 0.929 5.459 4.527 0.005 0.000 0.320 69 F C -1.725 173.981 175.800 -0.157 0.000 1.091 69 F CA -1.335 56.554 58.000 -0.184 0.000 0.962 69 F CB 1.070 39.722 39.000 -0.580 0.000 1.363 69 F HN 0.295 nan 8.300 nan 0.000 0.482 70 V N 2.709 122.522 119.914 -0.167 0.000 2.686 70 V HA 0.437 4.560 4.120 0.006 0.000 0.306 70 V C -0.606 175.490 176.094 0.003 0.000 1.065 70 V CA -0.724 61.475 62.300 -0.168 0.000 0.894 70 V CB 1.933 33.721 31.823 -0.057 0.000 1.004 70 V HN 0.756 nan 8.190 nan 0.000 0.424 71 I N 3.583 124.180 120.570 0.045 0.000 2.339 71 I HA 0.445 4.619 4.170 0.006 0.000 0.290 71 I C -0.925 175.238 176.117 0.077 0.000 0.994 71 I CA -0.134 61.253 61.300 0.145 0.000 1.191 71 I CB 1.604 39.764 38.000 0.267 0.000 1.343 71 I HN 0.571 nan 8.210 nan 0.000 0.458 72 D N 6.193 126.633 120.400 0.068 0.000 2.471 72 D HA 0.625 5.269 4.640 0.006 0.000 0.245 72 D C -0.927 175.400 176.300 0.045 0.000 1.116 72 D CA -0.172 53.852 54.000 0.039 0.000 0.853 72 D CB 1.675 42.491 40.800 0.027 0.000 1.123 72 D HN 0.574 nan 8.370 nan 0.000 0.540 73 A N 4.504 127.342 122.820 0.030 0.000 2.355 73 A HA 0.649 4.973 4.320 0.006 0.000 0.324 73 A C -1.493 176.099 177.584 0.014 0.000 1.117 73 A CA -1.165 50.891 52.037 0.031 0.000 0.785 73 A CB 1.374 20.393 19.000 0.031 0.000 1.254 73 A HN 0.518 nan 8.150 nan 0.000 0.453 74 P HA -0.178 nan 4.420 nan 0.000 0.216 74 P C 0.052 177.355 177.300 0.005 0.000 1.154 74 P CA 2.059 65.172 63.100 0.021 0.000 0.865 74 P CB -0.154 31.568 31.700 0.037 0.000 0.789 75 N N -3.430 115.266 118.700 -0.007 0.000 2.825 75 N HA 0.239 4.983 4.740 0.006 0.000 0.253 75 N C -0.076 175.341 175.510 -0.155 0.000 1.426 75 N CA -0.788 52.218 53.050 -0.075 0.000 0.851 75 N CB 0.266 38.762 38.487 0.014 0.000 1.470 75 N HN -0.385 nan 8.380 nan 0.000 0.517 76 S N -1.148 114.323 115.700 -0.382 0.000 2.593 76 S HA 0.078 4.551 4.470 0.006 0.000 0.217 76 S C 0.297 174.726 174.600 -0.285 0.000 0.966 76 S CA 0.092 58.086 58.200 -0.344 0.000 0.914 76 S CB -0.617 62.338 63.200 -0.408 0.000 0.776 76 S HN 0.523 nan 8.310 nan 0.000 0.523 77 Y N 1.725 122.033 120.300 0.014 0.000 2.347 77 Y HA 0.258 4.812 4.550 0.007 0.000 0.294 77 Y C 0.945 176.878 175.900 0.055 0.000 1.117 77 Y CA -0.161 57.953 58.100 0.022 0.000 1.184 77 Y CB -0.098 38.373 38.460 0.019 0.000 1.047 77 Y HN 0.168 nan 8.280 nan 0.000 0.546 78 N N 0.904 119.730 118.700 0.210 0.000 2.626 78 N HA 0.374 5.117 4.740 0.006 0.000 0.242 78 N C -1.568 174.033 175.510 0.151 0.000 1.005 78 N CA 0.044 53.208 53.050 0.190 0.000 0.905 78 N CB 2.427 41.013 38.487 0.165 0.000 1.128 78 N HN -0.024 nan 8.380 nan 0.000 0.512 79 V N 0.781 120.807 119.914 0.186 0.000 2.777 79 V HA 0.914 5.037 4.120 0.006 0.000 0.306 79 V C -1.510 174.723 176.094 0.231 0.000 1.112 79 V CA -0.338 62.057 62.300 0.159 0.000 0.917 79 V CB 1.510 33.398 31.823 0.107 0.000 1.018 79 V HN 0.653 nan 8.190 nan 0.000 0.426 80 A N 4.041 126.958 122.820 0.163 0.000 2.599 80 A HA 0.714 5.038 4.320 0.006 0.000 0.290 80 A C -0.138 177.514 177.584 0.112 0.000 1.101 80 A CA -0.069 52.051 52.037 0.139 0.000 0.674 80 A CB 1.742 20.666 19.000 -0.128 0.000 1.277 80 A HN 0.746 nan 8.150 nan 0.000 0.419 81 D N -0.468 120.005 120.400 0.122 0.000 2.338 81 D HA 0.390 5.033 4.640 0.006 0.000 0.208 81 D C 0.858 177.320 176.300 0.268 0.000 0.997 81 D CA 1.909 56.012 54.000 0.172 0.000 0.880 81 D CB 1.003 41.870 40.800 0.112 0.000 0.980 81 D HN 1.244 nan 8.370 nan 0.000 0.509 82 G N 0.110 109.078 108.800 0.280 0.000 2.359 82 G HA2 0.144 4.108 3.960 0.006 0.000 0.303 82 G HA3 0.144 4.108 3.960 0.006 0.000 0.303 82 G C -1.898 173.220 174.900 0.364 0.000 1.293 82 G CA -0.764 44.556 45.100 0.367 0.000 0.964 82 G HN 0.081 nan 8.290 nan 0.000 0.531 83 F N 0.007 120.071 119.950 0.190 0.000 2.577 83 F HA 0.862 5.393 4.527 0.005 0.000 0.318 83 F C -0.285 175.607 175.800 0.153 0.000 1.065 83 F CA -0.379 57.670 58.000 0.081 0.000 0.929 83 F CB 2.629 41.573 39.000 -0.094 0.000 1.237 83 F HN 0.667 nan 8.300 nan 0.000 0.468 84 T N 4.860 119.155 114.554 -0.432 0.000 2.900 84 T HA 0.423 4.777 4.350 0.006 0.000 0.295 84 T C -1.923 172.521 174.700 -0.428 0.000 1.044 84 T CA -0.342 61.635 62.100 -0.204 0.000 0.995 84 T CB 1.115 69.928 68.868 -0.091 0.000 1.072 84 T HN 0.478 nan 8.240 nan 0.000 0.473 85 F N 5.767 125.618 119.950 -0.165 0.000 2.420 85 F HA 0.734 5.264 4.527 0.005 0.000 0.342 85 F C -1.182 174.635 175.800 0.028 0.000 1.113 85 F CA -1.283 56.615 58.000 -0.170 0.000 1.059 85 F CB 0.427 39.452 39.000 0.041 0.000 1.128 85 F HN 0.541 nan 8.300 nan 0.000 0.475 86 F N 4.784 124.169 119.950 -0.942 0.000 2.620 86 F HA 0.844 5.375 4.527 0.006 0.000 0.320 86 F C -1.877 173.503 175.800 -0.699 0.000 1.069 86 F CA -1.907 55.721 58.000 -0.619 0.000 0.953 86 F CB 1.132 39.868 39.000 -0.441 0.000 1.322 86 F HN 0.264 nan 8.300 nan 0.000 0.479 87 I N 1.723 122.147 120.570 -0.243 0.000 2.533 87 I HA 0.792 4.966 4.170 0.006 0.000 0.290 87 I C -0.579 175.517 176.117 -0.036 0.000 1.056 87 I CA -0.691 60.462 61.300 -0.245 0.000 1.057 87 I CB 1.791 39.708 38.000 -0.138 0.000 1.240 87 I HN 1.077 nan 8.210 nan 0.000 0.423 88 A N 6.154 128.956 122.820 -0.030 0.000 2.588 88 A HA 0.898 5.222 4.320 0.006 0.000 0.290 88 A C -2.879 174.703 177.584 -0.004 0.000 1.136 88 A CA -1.337 50.718 52.037 0.031 0.000 0.681 88 A CB 0.791 19.872 19.000 0.135 0.000 1.282 88 A HN 0.424 nan 8.150 nan 0.000 0.421 89 P HA 0.177 nan 4.420 nan 0.000 0.269 89 P C 1.006 178.285 177.300 -0.034 0.000 1.211 89 P CA -0.254 62.835 63.100 -0.018 0.000 0.781 89 P CB 0.413 32.102 31.700 -0.019 0.000 0.877 90 V N 1.042 120.929 119.914 -0.047 0.000 2.407 90 V HA -0.192 3.931 4.120 0.006 0.000 0.248 90 V C 1.345 177.406 176.094 -0.056 0.000 1.055 90 V CA 2.387 64.651 62.300 -0.060 0.000 1.049 90 V CB -1.100 30.681 31.823 -0.069 0.000 0.662 90 V HN 0.712 nan 8.190 nan 0.000 0.455 91 D N -0.754 119.617 120.400 -0.048 0.000 2.352 91 D HA -0.009 4.634 4.640 0.006 0.000 0.236 91 D C 0.832 177.107 176.300 -0.042 0.000 1.148 91 D CA 0.035 54.007 54.000 -0.046 0.000 0.844 91 D CB -0.630 40.144 40.800 -0.044 0.000 0.933 91 D HN 0.287 nan 8.370 nan 0.000 0.507 92 T N 0.514 115.048 114.554 -0.033 0.000 2.934 92 T HA 0.173 4.526 4.350 0.006 0.000 0.306 92 T C 0.032 174.709 174.700 -0.039 0.000 1.042 92 T CA -0.072 62.009 62.100 -0.031 0.000 1.145 92 T CB 0.312 69.199 68.868 0.031 0.000 0.982 92 T HN 0.476 nan 8.240 nan 0.000 0.544 93 K N 3.952 124.309 120.400 -0.071 0.000 2.444 93 K HA 0.750 5.073 4.320 0.006 0.000 0.252 93 K C -3.182 173.350 176.600 -0.114 0.000 0.993 93 K CA -2.411 53.834 56.287 -0.071 0.000 0.847 93 K CB 1.184 33.648 32.500 -0.060 0.000 1.340 93 K HN 0.185 nan 8.250 nan 0.000 0.446 94 P HA 0.000 nan 4.420 nan 0.000 0.265 94 P C -0.726 176.484 177.300 -0.150 0.000 1.193 94 P CA -0.077 62.938 63.100 -0.142 0.000 0.765 94 P CB 0.630 32.277 31.700 -0.088 0.000 0.823 95 Q N 0.847 120.527 119.800 -0.199 0.000 2.915 95 Q HA 0.314 4.657 4.340 0.006 0.000 0.186 95 Q C 0.129 176.047 176.000 -0.138 0.000 1.106 95 Q CA -0.189 55.506 55.803 -0.181 0.000 0.700 95 Q CB -0.547 28.050 28.738 -0.235 0.000 4.029 95 Q HN 0.294 nan 8.270 nan 0.000 0.362 96 T N 1.130 115.596 114.554 -0.147 0.000 2.901 96 T HA 0.374 4.728 4.350 0.006 0.000 0.301 96 T C 0.468 175.194 174.700 0.044 0.000 1.012 96 T CA 0.056 62.110 62.100 -0.077 0.000 1.135 96 T CB 0.592 69.324 68.868 -0.227 0.000 0.936 96 T HN 0.542 nan 8.240 nan 0.000 0.539 97 G N 0.847 109.690 108.800 0.072 0.000 2.504 97 G HA2 0.540 4.503 3.960 0.006 0.000 0.257 97 G HA3 0.540 4.503 3.960 0.006 0.000 0.257 97 G C 0.874 175.875 174.900 0.168 0.000 1.451 97 G CA -0.087 45.068 45.100 0.092 0.000 1.059 97 G HN 1.152 nan 8.290 nan 0.000 0.550 98 G N -0.812 108.053 108.800 0.107 0.000 2.583 98 G HA2 0.011 3.975 3.960 0.006 0.000 0.292 98 G HA3 0.011 3.975 3.960 0.006 0.000 0.292 98 G C 1.484 176.461 174.900 0.128 0.000 1.203 98 G CA 1.034 46.187 45.100 0.087 0.000 0.987 98 G HN 1.800 nan 8.290 nan 0.000 0.554 99 G N -1.380 107.508 108.800 0.146 0.000 2.559 99 G HA2 0.126 4.090 3.960 0.006 0.000 0.216 99 G HA3 0.126 4.090 3.960 0.006 0.000 0.216 99 G C 1.350 176.357 174.900 0.178 0.000 1.126 99 G CA 1.627 46.879 45.100 0.254 0.000 0.778 99 G HN 0.603 nan 8.290 nan 0.000 0.543 100 Y N -0.941 119.469 120.300 0.183 0.000 2.529 100 Y HA 0.236 4.789 4.550 0.005 0.000 0.290 100 Y C 1.364 177.287 175.900 0.038 0.000 1.177 100 Y CA -0.557 57.563 58.100 0.034 0.000 1.305 100 Y CB 0.360 38.808 38.460 -0.021 0.000 1.047 100 Y HN -0.042 nan 8.280 nan 0.000 0.522 101 L N -0.268 121.058 121.223 0.171 0.000 4.429 101 L HA -0.277 4.066 4.340 0.006 0.000 0.422 101 L C 1.452 178.290 176.870 -0.053 0.000 1.149 101 L CA 1.158 56.044 54.840 0.078 0.000 0.972 101 L CB -1.827 40.295 42.059 0.105 0.000 2.059 101 L HN 0.489 nan 8.230 nan 0.000 0.870 102 G N -2.128 106.636 108.800 -0.061 0.000 2.162 102 G HA2 -0.307 3.656 3.960 0.006 0.000 0.260 102 G HA3 -0.307 3.656 3.960 0.006 0.000 0.260 102 G C 0.769 175.452 174.900 -0.362 0.000 0.976 102 G CA 0.772 45.772 45.100 -0.166 0.000 0.655 102 G HN 0.953 nan 8.290 nan 0.000 0.533 103 V N -1.587 118.064 119.914 -0.438 0.000 3.562 103 V HA 0.697 4.820 4.120 0.006 0.000 0.270 103 V C 0.296 175.845 176.094 -0.908 0.000 1.418 103 V CA 0.780 62.575 62.300 -0.841 0.000 1.033 103 V CB 0.082 31.301 31.823 -1.007 0.000 0.820 103 V HN 0.278 nan 8.190 nan 0.000 0.441 104 F N -0.066 119.775 119.950 -0.182 0.000 2.675 104 F HA 0.591 5.122 4.527 0.006 0.000 0.324 104 F C 0.776 176.390 175.800 -0.310 0.000 1.106 104 F CA -0.859 57.025 58.000 -0.193 0.000 0.970 104 F CB 1.365 40.285 39.000 -0.132 0.000 1.385 104 F HN -0.274 nan 8.300 nan 0.000 0.489 105 N N -0.363 118.225 118.700 -0.187 0.000 2.143 105 N HA 0.140 4.883 4.740 0.006 0.000 0.222 105 N C -0.761 174.397 175.510 -0.588 0.000 1.264 105 N CA 0.264 52.989 53.050 -0.542 0.000 0.897 105 N CB 1.614 39.917 38.487 -0.307 0.000 1.092 105 N HN 0.432 nan 8.380 nan 0.000 0.516 106 S N 0.025 115.565 115.700 -0.266 0.000 2.595 106 S HA 0.231 4.704 4.470 0.006 0.000 0.270 106 S C -0.248 174.320 174.600 -0.053 0.000 1.145 106 S CA -0.605 57.552 58.200 -0.072 0.000 0.825 106 S CB 1.081 64.238 63.200 -0.072 0.000 1.107 106 S HN 0.170 nan 8.310 nan 0.000 0.461 107 K N 0.477 120.872 120.400 -0.008 0.000 2.361 107 K HA 0.286 4.609 4.320 0.006 0.000 0.194 107 K C -0.545 176.051 176.600 -0.008 0.000 1.032 107 K CA -0.130 56.125 56.287 -0.053 0.000 1.048 107 K CB -0.103 32.459 32.500 0.102 0.000 0.842 107 K HN 0.416 nan 8.250 nan 0.000 0.526 108 D N 1.417 121.826 120.400 0.014 0.000 2.225 108 D HA 0.017 4.661 4.640 0.006 0.000 0.249 108 D C -0.922 175.406 176.300 0.047 0.000 1.052 108 D CA -0.482 53.547 54.000 0.047 0.000 0.909 108 D CB 0.739 41.572 40.800 0.054 0.000 1.186 108 D HN 0.053 nan 8.370 nan 0.000 0.431 109 Y N 1.476 121.750 120.300 -0.044 0.000 2.729 109 Y HA -0.013 4.541 4.550 0.006 0.000 0.331 109 Y C 0.009 175.892 175.900 -0.029 0.000 1.208 109 Y CA 0.415 58.485 58.100 -0.049 0.000 1.521 109 Y CB 0.397 38.837 38.460 -0.033 0.000 1.233 109 Y HN 0.130 nan 8.280 nan 0.000 0.539 110 D N 5.944 126.122 120.400 -0.371 0.000 2.446 110 D HA 0.118 4.762 4.640 0.006 0.000 0.251 110 D C 0.491 176.545 176.300 -0.410 0.000 1.137 110 D CA -0.651 53.196 54.000 -0.255 0.000 0.890 110 D CB 0.791 41.502 40.800 -0.147 0.000 1.071 110 D HN 0.728 nan 8.370 nan 0.000 0.528 111 K N 0.858 121.087 120.400 -0.285 0.000 2.280 111 K HA -0.146 4.177 4.320 0.006 0.000 0.202 111 K C 1.223 177.773 176.600 -0.083 0.000 1.047 111 K CA 1.528 57.715 56.287 -0.167 0.000 0.942 111 K CB -0.372 32.185 32.500 0.095 0.000 0.739 111 K HN 0.315 nan 8.250 nan 0.000 0.457 112 T N -1.973 112.543 114.554 -0.063 0.000 3.085 112 T HA -0.046 4.308 4.350 0.006 0.000 0.263 112 T C 2.004 176.677 174.700 -0.046 0.000 1.127 112 T CA 0.886 62.964 62.100 -0.036 0.000 1.103 112 T CB 0.086 68.937 68.868 -0.029 0.000 0.921 112 T HN 0.296 nan 8.240 nan 0.000 0.510 113 S N 1.673 117.330 115.700 -0.071 0.000 2.368 113 S HA -0.186 4.287 4.470 0.006 0.000 0.225 113 S C 1.353 175.933 174.600 -0.033 0.000 1.030 113 S CA 1.428 59.597 58.200 -0.051 0.000 0.999 113 S CB -0.709 62.481 63.200 -0.016 0.000 0.844 113 S HN 0.692 nan 8.310 nan 0.000 0.459 114 Q N 0.984 120.769 119.800 -0.024 0.000 2.461 114 Q HA -0.165 4.179 4.340 0.006 0.000 0.273 114 Q C -0.113 175.905 176.000 0.030 0.000 1.163 114 Q CA 1.001 56.812 55.803 0.015 0.000 0.929 114 Q CB -2.661 26.093 28.738 0.027 0.000 1.334 114 Q HN 0.756 nan 8.270 nan 0.000 0.499 115 T N -2.704 111.879 114.554 0.048 0.000 2.876 115 T HA 0.675 5.028 4.350 0.006 0.000 0.289 115 T C -0.476 174.327 174.700 0.172 0.000 1.014 115 T CA -0.203 61.928 62.100 0.052 0.000 0.986 115 T CB 2.394 71.189 68.868 -0.122 0.000 1.021 115 T HN 0.497 nan 8.240 nan 0.000 0.458 116 V N 1.424 121.425 119.914 0.145 0.000 2.628 116 V HA 1.009 5.132 4.120 0.006 0.000 0.306 116 V C -0.471 175.746 176.094 0.205 0.000 1.045 116 V CA -0.492 61.933 62.300 0.208 0.000 0.905 116 V CB 0.927 32.837 31.823 0.145 0.000 0.997 116 V HN 1.517 nan 8.190 nan 0.000 0.436 117 A N 4.257 127.246 122.820 0.281 0.000 2.498 117 A HA 0.876 5.199 4.320 0.006 0.000 0.298 117 A C -1.117 176.608 177.584 0.234 0.000 1.075 117 A CA -0.663 51.515 52.037 0.235 0.000 0.714 117 A CB 2.232 21.362 19.000 0.216 0.000 1.299 117 A HN 1.406 nan 8.150 nan 0.000 0.407 118 V N 2.494 122.556 119.914 0.248 0.000 2.357 118 V HA 0.373 4.496 4.120 0.006 0.000 0.284 118 V C -0.051 176.086 176.094 0.072 0.000 1.018 118 V CA -0.330 62.066 62.300 0.160 0.000 0.841 118 V CB 1.086 33.076 31.823 0.278 0.000 0.991 118 V HN 1.000 nan 8.190 nan 0.000 0.437 119 E N 4.343 124.506 120.200 -0.060 0.000 2.214 119 E HA 0.620 4.974 4.350 0.006 0.000 0.274 119 E C -1.540 174.868 176.600 -0.321 0.000 0.977 119 E CA -0.683 55.700 56.400 -0.029 0.000 0.827 119 E CB 1.598 31.349 29.700 0.085 0.000 1.130 119 E HN 0.415 nan 8.360 nan 0.000 0.394 120 F N 1.735 121.739 119.950 0.089 0.000 2.359 120 F HA 0.221 4.753 4.527 0.008 0.000 0.369 120 F C -0.309 175.643 175.800 0.253 0.000 1.084 120 F CA -0.914 57.076 58.000 -0.017 0.000 1.096 120 F CB 1.236 40.160 39.000 -0.126 0.000 1.335 120 F HN 0.450 nan 8.300 nan 0.000 0.457 121 D N 1.747 122.323 120.400 0.293 0.000 2.274 121 D HA 0.166 4.809 4.640 0.006 0.000 0.239 121 D C 0.895 177.388 176.300 0.322 0.000 1.104 121 D CA -0.068 54.054 54.000 0.204 0.000 0.840 121 D CB 1.538 42.212 40.800 -0.211 0.000 1.100 121 D HN 0.551 nan 8.370 nan 0.000 0.477 122 T N 0.870 115.649 114.554 0.375 0.000 3.069 122 T HA 0.233 4.587 4.350 0.006 0.000 0.252 122 T C 0.261 175.145 174.700 0.306 0.000 1.053 122 T CA -0.455 61.824 62.100 0.298 0.000 0.964 122 T CB -0.238 68.813 68.868 0.305 0.000 1.005 122 T HN 0.241 nan 8.240 nan 0.000 0.532 123 F N 1.822 121.874 119.950 0.171 0.000 2.573 123 F HA 0.518 5.048 4.527 0.005 0.000 0.316 123 F C -1.506 174.416 175.800 0.205 0.000 1.148 123 F CA -2.071 56.025 58.000 0.160 0.000 0.940 123 F CB 1.462 40.533 39.000 0.118 0.000 1.214 123 F HN 0.090 nan 8.300 nan 0.000 0.448 124 Y N 5.897 125.874 120.300 -0.539 0.000 2.486 124 Y HA 0.369 4.922 4.550 0.005 0.000 0.348 124 Y C -0.900 174.681 175.900 -0.533 0.000 1.000 124 Y CA -0.808 57.057 58.100 -0.392 0.000 1.253 124 Y CB 0.007 38.268 38.460 -0.331 0.000 1.140 124 Y HN 0.542 nan 8.280 nan 0.000 0.526 125 N N 3.627 122.023 118.700 -0.507 0.000 2.437 125 N HA 0.140 4.884 4.740 0.006 0.000 0.259 125 N C 0.945 175.803 175.510 -1.087 0.000 0.983 125 N CA 0.073 52.665 53.050 -0.764 0.000 0.937 125 N CB 1.290 39.151 38.487 -1.043 0.000 1.122 125 N HN 0.683 nan 8.380 nan 0.000 0.499 126 T N -1.160 112.768 114.554 -1.042 0.000 2.867 126 T HA -0.159 4.194 4.350 0.006 0.000 0.268 126 T C 1.750 176.173 174.700 -0.461 0.000 1.057 126 T CA 0.841 62.420 62.100 -0.868 0.000 1.136 126 T CB -0.190 68.336 68.868 -0.569 0.000 0.874 126 T HN 0.440 nan 8.240 nan 0.000 0.466 127 A N 0.417 122.940 122.820 -0.495 0.000 2.216 127 A HA 0.235 4.559 4.320 0.006 0.000 0.214 127 A C 1.672 179.231 177.584 -0.042 0.000 1.160 127 A CA 0.973 52.870 52.037 -0.233 0.000 0.725 127 A CB -0.964 17.963 19.000 -0.122 0.000 0.784 127 A HN 1.020 nan 8.150 nan 0.000 0.472 128 W N -3.276 118.025 121.300 0.003 0.000 1.359 128 W HA 0.366 5.029 4.660 0.005 0.000 0.166 128 W C -0.945 175.623 176.519 0.080 0.000 0.740 128 W CA -0.541 56.825 57.345 0.035 0.000 0.749 128 W CB -0.060 29.410 29.460 0.018 0.000 0.762 128 W HN -0.126 nan 8.180 nan 0.000 0.511 129 D N 4.071 124.497 120.400 0.043 0.000 2.329 129 D HA 0.197 4.840 4.640 0.006 0.000 0.246 129 D C -2.034 174.367 176.300 0.168 0.000 1.111 129 D CA -1.421 52.722 54.000 0.238 0.000 0.941 129 D CB 0.512 41.519 40.800 0.345 0.000 1.169 129 D HN -0.261 nan 8.370 nan 0.000 0.441 130 P HA -0.089 nan 4.420 nan 0.000 0.257 130 P C 0.784 177.970 177.300 -0.190 0.000 1.162 130 P CA 0.314 63.329 63.100 -0.141 0.000 0.762 130 P CB 0.244 31.757 31.700 -0.311 0.000 0.753 131 S N 2.838 118.474 115.700 -0.106 0.000 2.440 131 S HA -0.239 4.234 4.470 0.006 0.000 0.240 131 S C 1.445 175.868 174.600 -0.295 0.000 1.014 131 S CA 1.293 59.423 58.200 -0.118 0.000 0.980 131 S CB -0.938 62.240 63.200 -0.037 0.000 0.775 131 S HN 0.578 nan 8.310 nan 0.000 0.499 132 N N 2.231 120.759 118.700 -0.287 0.000 2.520 132 N HA 0.037 4.780 4.740 0.006 0.000 0.185 132 N C 1.357 176.612 175.510 -0.425 0.000 1.068 132 N CA 1.025 53.912 53.050 -0.271 0.000 0.911 132 N CB -1.295 37.090 38.487 -0.170 0.000 0.961 132 N HN 0.718 nan 8.380 nan 0.000 0.446 133 G N -0.299 108.004 108.800 -0.829 0.000 2.168 133 G HA2 -0.270 3.694 3.960 0.006 0.000 0.257 133 G HA3 -0.270 3.694 3.960 0.006 0.000 0.257 133 G C -0.465 174.210 174.900 -0.376 0.000 0.997 133 G CA 0.386 44.861 45.100 -1.041 0.000 0.708 133 G HN 0.521 nan 8.290 nan 0.000 0.520 134 D N -0.252 120.019 120.400 -0.214 0.000 2.329 134 D HA 0.360 5.003 4.640 0.006 0.000 0.246 134 D C 1.095 177.493 176.300 0.163 0.000 1.111 134 D CA -0.312 53.669 54.000 -0.031 0.000 0.941 134 D CB 0.563 41.363 40.800 0.001 0.000 1.169 134 D HN 0.265 nan 8.370 nan 0.000 0.441 135 R N 0.832 121.426 120.500 0.156 0.000 2.531 135 R HA 0.267 4.611 4.340 0.006 0.000 0.273 135 R C 0.000 176.596 176.300 0.493 0.000 1.070 135 R CA -0.362 55.885 56.100 0.245 0.000 1.112 135 R CB 0.826 31.077 30.300 -0.081 0.000 1.049 135 R HN 0.569 nan 8.270 nan 0.000 0.508 136 H N 0.065 119.425 119.070 0.483 0.000 3.037 136 H HA 0.344 4.904 4.556 0.006 0.000 0.355 136 H C -0.902 174.646 175.328 0.367 0.000 1.263 136 H CA -0.949 55.360 56.048 0.434 0.000 1.129 136 H CB 0.774 30.674 29.762 0.229 0.000 1.861 136 H HN 0.354 nan 8.280 nan 0.000 0.546 137 I N 1.059 121.773 120.570 0.241 0.000 2.396 137 I HA 0.552 4.725 4.170 0.006 0.000 0.292 137 I C 0.769 176.887 176.117 0.002 0.000 0.999 137 I CA -0.020 61.182 61.300 -0.163 0.000 1.310 137 I CB 1.644 39.492 38.000 -0.252 0.000 1.404 137 I HN 0.783 nan 8.210 nan 0.000 0.496 138 G N 5.916 114.681 108.800 -0.058 0.000 2.694 138 G HA2 0.770 4.734 3.960 0.006 0.000 0.290 138 G HA3 0.770 4.734 3.960 0.006 0.000 0.290 138 G C -1.342 173.568 174.900 0.018 0.000 1.386 138 G CA -0.528 44.610 45.100 0.064 0.000 0.872 138 G HN 0.437 nan 8.290 nan 0.000 0.475 139 I N 1.319 121.922 120.570 0.056 0.000 2.410 139 I HA 0.286 4.459 4.170 0.006 0.000 0.286 139 I C -1.247 174.915 176.117 0.074 0.000 1.009 139 I CA -0.750 60.595 61.300 0.075 0.000 1.111 139 I CB 2.034 40.079 38.000 0.076 0.000 1.262 139 I HN 0.234 nan 8.210 nan 0.000 0.443 140 D N 6.371 126.828 120.400 0.096 0.000 2.278 140 D HA 0.466 5.109 4.640 0.006 0.000 0.245 140 D C -0.610 175.724 176.300 0.057 0.000 1.052 140 D CA -0.203 53.806 54.000 0.015 0.000 0.834 140 D CB 2.750 43.528 40.800 -0.037 0.000 1.194 140 D HN 0.220 nan 8.370 nan 0.000 0.481 141 V N 0.363 120.269 119.914 -0.014 0.000 2.525 141 V HA 0.407 4.530 4.120 0.006 0.000 0.299 141 V C 0.063 176.119 176.094 -0.063 0.000 1.034 141 V CA -0.616 61.721 62.300 0.063 0.000 0.863 141 V CB 0.887 32.785 31.823 0.124 0.000 0.999 141 V HN 0.776 nan 8.190 nan 0.000 0.423 142 N N 2.867 121.531 118.700 -0.059 0.000 2.713 142 N HA -0.189 4.554 4.740 0.006 0.000 0.251 142 N C 0.056 175.302 175.510 -0.439 0.000 1.117 142 N CA 1.225 54.120 53.050 -0.257 0.000 0.770 142 N CB -0.789 37.245 38.487 -0.755 0.000 1.137 142 N HN 0.973 nan 8.380 nan 0.000 0.566 143 S N -1.493 113.679 115.700 -0.879 0.000 2.565 143 S HA 0.379 4.852 4.470 0.006 0.000 0.274 143 S C 0.114 173.910 174.600 -1.341 0.000 1.144 143 S CA -0.737 56.928 58.200 -0.892 0.000 0.849 143 S CB 1.332 64.307 63.200 -0.375 0.000 1.103 143 S HN 0.170 nan 8.310 nan 0.000 0.455 144 I N 2.546 122.588 120.570 -0.880 0.000 3.111 144 I HA 0.240 4.414 4.170 0.006 0.000 0.272 144 I C 0.881 176.712 176.117 -0.477 0.000 1.268 144 I CA 0.993 61.896 61.300 -0.662 0.000 1.467 144 I CB -0.183 37.420 38.000 -0.661 0.000 1.087 144 I HN 0.481 nan 8.210 nan 0.000 0.467 145 K N 1.420 121.613 120.400 -0.344 0.000 2.292 145 K HA 0.196 4.519 4.320 0.006 0.000 0.290 145 K C -0.124 176.452 176.600 -0.039 0.000 1.083 145 K CA -0.144 56.111 56.287 -0.055 0.000 0.918 145 K CB 0.391 32.902 32.500 0.019 0.000 1.089 145 K HN 0.138 nan 8.250 nan 0.000 0.473 146 S N 4.115 119.838 115.700 0.040 0.000 2.584 146 S HA 0.042 4.516 4.470 0.006 0.000 0.270 146 S C 1.565 176.188 174.600 0.039 0.000 1.346 146 S CA -0.583 57.640 58.200 0.040 0.000 1.018 146 S CB 0.587 63.849 63.200 0.103 0.000 0.899 146 S HN 0.732 nan 8.310 nan 0.000 0.542 147 I N -1.542 119.050 120.570 0.037 0.000 3.226 147 I HA 0.276 4.449 4.170 0.006 0.000 0.277 147 I C 0.466 176.606 176.117 0.038 0.000 1.243 147 I CA 0.462 61.784 61.300 0.036 0.000 1.459 147 I CB -0.054 37.970 38.000 0.040 0.000 1.093 147 I HN 0.353 nan 8.210 nan 0.000 0.453 148 N N -0.217 118.510 118.700 0.046 0.000 2.504 148 N HA 0.429 5.172 4.740 0.006 0.000 0.268 148 N C -1.489 174.053 175.510 0.054 0.000 1.184 148 N CA -0.185 52.890 53.050 0.041 0.000 0.875 148 N CB 2.531 41.042 38.487 0.039 0.000 1.630 148 N HN -0.008 nan 8.380 nan 0.000 0.486 149 T N 0.952 115.536 114.554 0.049 0.000 2.903 149 T HA 0.576 4.929 4.350 0.006 0.000 0.299 149 T C -1.312 173.433 174.700 0.076 0.000 1.093 149 T CA -0.492 61.652 62.100 0.074 0.000 1.002 149 T CB 1.605 70.479 68.868 0.010 0.000 1.127 149 T HN 0.553 nan 8.240 nan 0.000 0.488 150 K N 1.202 121.675 120.400 0.121 0.000 2.427 150 K HA 0.670 4.993 4.320 0.006 0.000 0.252 150 K C -0.630 176.093 176.600 0.204 0.000 0.931 150 K CA -0.466 55.896 56.287 0.124 0.000 0.793 150 K CB 1.556 34.120 32.500 0.107 0.000 1.211 150 K HN 0.504 nan 8.250 nan 0.000 0.426 151 S N 2.741 118.550 115.700 0.181 0.000 2.576 151 S HA 0.343 4.817 4.470 0.006 0.000 0.276 151 S C -1.217 173.581 174.600 0.331 0.000 1.339 151 S CA -0.347 57.992 58.200 0.231 0.000 1.039 151 S CB 0.128 63.406 63.200 0.129 0.000 0.902 151 S HN 0.611 nan 8.310 nan 0.000 0.516 152 W N 1.663 123.057 121.300 0.157 0.000 3.022 152 W HA 0.667 5.330 4.660 0.005 0.000 0.335 152 W C -1.464 175.158 176.519 0.171 0.000 1.133 152 W CA -1.129 56.324 57.345 0.180 0.000 1.219 152 W CB 0.698 30.296 29.460 0.229 0.000 1.409 152 W HN 0.640 nan 8.180 nan 0.000 0.507 153 A N 6.135 128.908 122.820 -0.079 0.000 2.258 153 A HA 0.565 4.888 4.320 0.006 0.000 0.316 153 A C -1.244 176.064 177.584 -0.459 0.000 1.279 153 A CA -0.836 51.038 52.037 -0.273 0.000 0.876 153 A CB 0.577 19.521 19.000 -0.093 0.000 1.170 153 A HN 1.051 nan 8.150 nan 0.000 0.520 154 L N 2.707 123.474 121.223 -0.760 0.000 2.562 154 L HA 0.142 4.486 4.340 0.006 0.000 0.271 154 L C 0.191 176.873 176.870 -0.313 0.000 1.167 154 L CA 0.981 55.484 54.840 -0.562 0.000 0.917 154 L CB 0.049 41.784 42.059 -0.540 0.000 1.187 154 L HN 0.700 nan 8.230 nan 0.000 0.482 155 Q N 4.166 123.730 119.800 -0.393 0.000 2.390 155 Q HA 0.220 4.563 4.340 0.006 0.000 0.249 155 Q C -0.440 175.417 176.000 -0.237 0.000 0.996 155 Q CA -0.520 54.995 55.803 -0.480 0.000 0.899 155 Q CB 0.730 28.908 28.738 -0.933 0.000 1.216 155 Q HN 0.672 nan 8.270 nan 0.000 0.465 156 N N 1.222 119.820 118.700 -0.170 0.000 2.447 156 N HA 0.078 4.821 4.740 0.006 0.000 0.263 156 N C 0.915 176.378 175.510 -0.078 0.000 1.226 156 N CA 1.697 54.691 53.050 -0.094 0.000 0.906 156 N CB 0.507 38.931 38.487 -0.105 0.000 1.060 156 N HN 0.802 nan 8.380 nan 0.000 0.468 157 G N 2.195 110.973 108.800 -0.038 0.000 2.205 157 G HA2 -0.277 3.687 3.960 0.006 0.000 0.261 157 G HA3 -0.277 3.687 3.960 0.006 0.000 0.261 157 G C 0.037 174.916 174.900 -0.034 0.000 0.980 157 G CA 0.340 45.422 45.100 -0.031 0.000 0.632 157 G HN 0.608 nan 8.290 nan 0.000 0.533 158 K N 0.689 121.065 120.400 -0.040 0.000 2.098 158 K HA 0.443 4.766 4.320 0.006 0.000 0.258 158 K C 0.014 176.637 176.600 0.039 0.000 0.973 158 K CA -0.582 55.700 56.287 -0.007 0.000 0.898 158 K CB 1.150 33.608 32.500 -0.069 0.000 1.057 158 K HN 0.335 nan 8.250 nan 0.000 0.447 159 E N 0.888 121.107 120.200 0.032 0.000 2.259 159 E HA 0.204 4.558 4.350 0.006 0.000 0.281 159 E C -0.876 175.666 176.600 -0.097 0.000 1.037 159 E CA -0.396 55.964 56.400 -0.066 0.000 0.854 159 E CB 1.209 30.885 29.700 -0.040 0.000 1.051 159 E HN 0.480 nan 8.360 nan 0.000 0.409 160 A N 4.125 126.692 122.820 -0.423 0.000 2.304 160 A HA 0.426 4.749 4.320 0.006 0.000 0.323 160 A C -0.686 176.655 177.584 -0.405 0.000 1.195 160 A CA -0.856 50.801 52.037 -0.632 0.000 0.826 160 A CB 0.534 18.945 19.000 -0.983 0.000 1.184 160 A HN 0.702 nan 8.150 nan 0.000 0.496 161 N N 0.376 118.900 118.700 -0.293 0.000 2.421 161 N HA 0.511 5.254 4.740 0.006 0.000 0.285 161 N C -0.628 174.712 175.510 -0.283 0.000 1.027 161 N CA -0.536 52.382 53.050 -0.219 0.000 0.918 161 N CB 2.439 40.837 38.487 -0.148 0.000 1.152 161 N HN 0.589 nan 8.380 nan 0.000 0.485 162 V N 0.907 120.560 119.914 -0.436 0.000 2.823 162 V HA 0.745 4.868 4.120 0.006 0.000 0.312 162 V C -1.099 174.689 176.094 -0.511 0.000 1.072 162 V CA -0.545 61.465 62.300 -0.483 0.000 0.937 162 V CB 1.831 33.312 31.823 -0.570 0.000 1.013 162 V HN 0.346 nan 8.190 nan 0.000 0.430 163 V N 6.299 126.035 119.914 -0.297 0.000 2.540 163 V HA 0.605 4.729 4.120 0.006 0.000 0.302 163 V C -0.299 175.704 176.094 -0.151 0.000 1.035 163 V CA -0.388 61.782 62.300 -0.217 0.000 0.873 163 V CB 1.643 33.386 31.823 -0.134 0.000 0.992 163 V HN 0.843 nan 8.190 nan 0.000 0.428 164 I N 3.401 123.899 120.570 -0.119 0.000 2.545 164 I HA 0.862 5.036 4.170 0.006 0.000 0.292 164 I C -0.080 176.021 176.117 -0.027 0.000 1.040 164 I CA -0.601 60.679 61.300 -0.034 0.000 1.068 164 I CB 2.127 40.126 38.000 -0.001 0.000 1.251 164 I HN 0.723 nan 8.210 nan 0.000 0.424 165 A N 5.503 128.281 122.820 -0.070 0.000 2.515 165 A HA 0.815 5.138 4.320 0.006 0.000 0.298 165 A C -1.804 175.630 177.584 -0.250 0.000 1.059 165 A CA -0.389 51.545 52.037 -0.171 0.000 0.698 165 A CB 1.690 20.618 19.000 -0.120 0.000 1.289 165 A HN 0.555 nan 8.150 nan 0.000 0.404 166 F N 1.884 121.426 119.950 -0.679 0.000 2.547 166 F HA 0.643 5.172 4.527 0.005 0.000 0.316 166 F C -0.630 174.956 175.800 -0.357 0.000 1.121 166 F CA -0.766 56.876 58.000 -0.597 0.000 0.911 166 F CB 1.918 40.302 39.000 -1.026 0.000 1.179 166 F HN 0.569 nan 8.300 nan 0.000 0.443 167 N N 4.084 122.249 118.700 -0.892 0.000 2.446 167 N HA 0.525 5.268 4.740 0.006 0.000 0.265 167 N C 0.267 175.215 175.510 -0.937 0.000 0.975 167 N CA 0.172 52.835 53.050 -0.644 0.000 0.928 167 N CB 1.918 40.169 38.487 -0.393 0.000 1.160 167 N HN 0.721 nan 8.380 nan 0.000 0.495 168 A N 3.486 125.952 122.820 -0.591 0.000 1.968 168 A HA 0.051 4.375 4.320 0.006 0.000 0.217 168 A C 2.024 179.480 177.584 -0.215 0.000 1.169 168 A CA 1.550 53.374 52.037 -0.356 0.000 0.638 168 A CB -0.876 18.116 19.000 -0.014 0.000 0.812 168 A HN 0.743 nan 8.150 nan 0.000 0.446 169 A N -0.118 122.591 122.820 -0.185 0.000 1.877 169 A HA -0.123 4.201 4.320 0.006 0.000 0.216 169 A C 2.350 179.855 177.584 -0.131 0.000 1.186 169 A CA 2.517 54.482 52.037 -0.120 0.000 0.620 169 A CB -1.171 17.768 19.000 -0.102 0.000 0.822 169 A HN 0.782 nan 8.150 nan 0.000 0.443 170 T N -4.335 110.109 114.554 -0.184 0.000 3.060 170 T HA 0.154 4.508 4.350 0.006 0.000 0.249 170 T C 0.493 175.098 174.700 -0.159 0.000 1.079 170 T CA 0.578 62.589 62.100 -0.149 0.000 1.013 170 T CB -0.643 68.142 68.868 -0.138 0.000 0.975 170 T HN 0.599 nan 8.240 nan 0.000 0.518 171 N N -0.121 118.420 118.700 -0.264 0.000 2.735 171 N HA -0.121 4.622 4.740 0.006 0.000 0.248 171 N C -0.924 174.534 175.510 -0.088 0.000 1.083 171 N CA 0.107 53.047 53.050 -0.184 0.000 0.703 171 N CB -1.353 37.159 38.487 0.042 0.000 1.005 171 N HN 0.330 nan 8.380 nan 0.000 0.550 172 V N 1.314 121.073 119.914 -0.258 0.000 2.398 172 V HA 0.469 4.593 4.120 0.006 0.000 0.286 172 V C -0.196 175.872 176.094 -0.043 0.000 1.026 172 V CA -0.670 61.572 62.300 -0.095 0.000 0.868 172 V CB 1.615 33.367 31.823 -0.118 0.000 0.982 172 V HN 0.149 nan 8.190 nan 0.000 0.443 173 L N 6.127 127.427 121.223 0.129 0.000 2.296 173 L HA 0.701 5.044 4.340 0.006 0.000 0.286 173 L C 0.058 176.966 176.870 0.064 0.000 1.023 173 L CA 0.644 55.587 54.840 0.173 0.000 0.812 173 L CB 1.735 43.938 42.059 0.239 0.000 1.223 173 L HN 0.685 nan 8.230 nan 0.000 0.421 174 T N 4.374 118.940 114.554 0.020 0.000 2.841 174 T HA 0.707 5.061 4.350 0.006 0.000 0.283 174 T C -0.926 173.781 174.700 0.011 0.000 1.000 174 T CA -0.460 61.642 62.100 0.004 0.000 0.977 174 T CB 1.715 70.566 68.868 -0.028 0.000 0.979 174 T HN 0.332 nan 8.240 nan 0.000 0.446 175 V N 2.340 122.264 119.914 0.016 0.000 2.531 175 V HA 0.764 4.888 4.120 0.006 0.000 0.301 175 V C -0.184 175.914 176.094 0.007 0.000 1.034 175 V CA -0.747 61.568 62.300 0.024 0.000 0.865 175 V CB 1.814 33.655 31.823 0.030 0.000 0.995 175 V HN 0.906 nan 8.190 nan 0.000 0.424 176 S N 5.164 120.858 115.700 -0.010 0.000 2.526 176 S HA 0.818 5.291 4.470 0.006 0.000 0.293 176 S C -1.483 173.095 174.600 -0.035 0.000 1.092 176 S CA -0.554 57.633 58.200 -0.022 0.000 0.980 176 S CB 1.664 64.838 63.200 -0.044 0.000 1.048 176 S HN 0.677 nan 8.310 nan 0.000 0.483 177 L N 4.815 126.017 121.223 -0.035 0.000 2.381 177 L HA 0.810 5.153 4.340 0.006 0.000 0.274 177 L C -0.776 176.009 176.870 -0.142 0.000 0.988 177 L CA 0.047 54.827 54.840 -0.100 0.000 0.824 177 L CB 1.231 43.251 42.059 -0.065 0.000 1.263 177 L HN 0.948 nan 8.230 nan 0.000 0.410 178 T N 1.443 115.872 114.554 -0.209 0.000 2.881 178 T HA 0.607 4.960 4.350 0.006 0.000 0.290 178 T C -0.663 173.893 174.700 -0.240 0.000 1.000 178 T CA -0.485 61.525 62.100 -0.150 0.000 0.978 178 T CB 1.000 69.824 68.868 -0.073 0.000 0.997 178 T HN 0.368 nan 8.240 nan 0.000 0.443 179 Y N 2.876 123.186 120.300 0.018 0.000 2.320 179 Y HA 0.517 5.070 4.550 0.005 0.000 0.324 179 Y C -1.070 174.826 175.900 -0.008 0.000 1.190 179 Y CA -1.816 56.281 58.100 -0.004 0.000 1.215 179 Y CB 0.361 38.830 38.460 0.016 0.000 1.221 179 Y HN 0.605 nan 8.280 nan 0.000 0.486 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.150 63.100 0.084 0.000 0.800 180 P CB 0.000 31.732 31.700 0.053 0.000 0.726