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 1drf_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.080 176.094 -0.024 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 1 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 2 G N 3.958 112.740 108.800 -0.030 0.000 3.107 2 G HA2 0.361 4.310 3.960 -0.018 0.000 0.155 2 G HA3 0.361 4.310 3.960 -0.018 0.000 0.155 2 G C 0.414 175.282 174.900 -0.053 0.000 1.875 2 G CA 0.388 45.472 45.100 -0.027 0.000 1.004 2 G HN 1.552 nan 8.290 nan 0.000 0.480 3 S N -0.563 115.080 115.700 -0.095 0.000 2.565 3 S HA 0.511 4.970 4.470 -0.018 0.000 0.274 3 S C -0.569 173.875 174.600 -0.260 0.000 1.309 3 S CA -0.553 57.549 58.200 -0.163 0.000 1.043 3 S CB 1.827 64.916 63.200 -0.185 0.000 0.939 3 S HN 0.408 nan 8.310 nan 0.000 0.504 4 L N 3.409 124.483 121.223 -0.250 0.000 2.265 4 L HA 0.479 4.808 4.340 -0.018 0.000 0.289 4 L C -0.698 175.995 176.870 -0.294 0.000 1.033 4 L CA -0.068 54.614 54.840 -0.263 0.000 0.814 4 L CB 0.409 42.352 42.059 -0.193 0.000 1.203 4 L HN 0.734 nan 8.230 nan 0.000 0.423 5 N N 3.358 121.810 118.700 -0.413 0.000 2.321 5 N HA 0.555 5.284 4.740 -0.018 0.000 0.290 5 N C -1.599 173.879 175.510 -0.053 0.000 1.212 5 N CA -0.566 52.264 53.050 -0.367 0.000 0.767 5 N CB 2.026 39.825 38.487 -1.148 0.000 1.494 5 N HN 0.376 nan 8.380 nan 0.000 0.479 6 C N 1.006 120.436 119.300 0.216 0.000 2.507 6 C HA 0.665 5.114 4.460 -0.018 0.000 0.319 6 C C 0.195 175.526 174.990 0.568 0.000 1.208 6 C CA -0.716 58.562 59.018 0.433 0.000 1.619 6 C CB 0.553 28.575 27.740 0.471 0.000 2.230 6 C HN 0.740 nan 8.230 nan 0.000 0.492 7 I N 2.383 123.326 120.570 0.622 0.000 2.608 7 I HA 0.887 5.046 4.170 -0.018 0.000 0.295 7 I C -1.057 175.324 176.117 0.439 0.000 1.049 7 I CA -0.263 61.358 61.300 0.534 0.000 1.063 7 I CB 1.524 39.785 38.000 0.434 0.000 1.248 7 I HN 0.531 nan 8.210 nan 0.000 0.424 8 V N 5.890 125.937 119.914 0.222 0.000 3.204 8 V HA 0.871 4.981 4.120 -0.018 0.000 0.298 8 V C -1.535 174.549 176.094 -0.017 0.000 1.328 8 V CA -0.170 62.136 62.300 0.010 0.000 1.035 8 V CB 2.225 33.701 31.823 -0.578 0.000 1.095 8 V HN 0.917 nan 8.190 nan 0.000 0.442 9 A N 4.237 127.053 122.820 -0.006 0.000 2.332 9 A HA 0.853 5.162 4.320 -0.018 0.000 0.300 9 A C -0.921 176.658 177.584 -0.009 0.000 1.153 9 A CA -0.191 51.809 52.037 -0.062 0.000 0.764 9 A CB 1.336 20.312 19.000 -0.040 0.000 1.174 9 A HN 1.782 nan 8.150 nan 0.000 0.467 10 V N 1.074 120.892 119.914 -0.159 0.000 2.769 10 V HA 0.896 5.005 4.120 -0.018 0.000 0.312 10 V C 0.293 176.325 176.094 -0.102 0.000 1.061 10 V CA -0.247 62.027 62.300 -0.043 0.000 0.931 10 V CB 1.184 32.931 31.823 -0.127 0.000 1.010 10 V HN 1.144 nan 8.190 nan 0.000 0.433 11 S N 2.197 117.968 115.700 0.118 0.000 2.713 11 S HA 0.561 5.020 4.470 -0.018 0.000 0.277 11 S C 1.447 176.128 174.600 0.135 0.000 1.168 11 S CA 0.339 58.639 58.200 0.167 0.000 0.994 11 S CB 1.338 64.855 63.200 0.529 0.000 1.054 11 S HN 1.659 nan 8.310 nan 0.000 0.555 12 Q N 1.090 120.955 119.800 0.108 0.000 2.152 12 Q HA -0.201 4.128 4.340 -0.018 0.000 0.206 12 Q C 1.529 177.587 176.000 0.096 0.000 0.985 12 Q CA 2.349 58.191 55.803 0.064 0.000 0.863 12 Q CB -1.652 nan 28.738 nan 0.000 0.904 12 Q HN 0.957 nan 8.270 nan 0.000 0.422 13 N N -0.537 118.258 118.700 0.159 0.000 2.461 13 N HA 0.085 4.815 4.740 -0.018 0.000 0.188 13 N C 0.239 175.916 175.510 0.279 0.000 1.134 13 N CA 0.773 53.936 53.050 0.189 0.000 0.878 13 N CB 0.559 39.184 38.487 0.230 0.000 0.972 13 N HN 0.499 nan 8.380 nan 0.000 0.456 14 M N -1.793 117.977 119.600 0.284 0.000 2.879 14 M HA -0.090 4.379 4.480 -0.018 0.000 0.218 14 M C 0.215 176.814 176.300 0.499 0.000 0.518 14 M CA 0.560 56.059 55.300 0.332 0.000 0.751 14 M CB -2.330 30.442 32.600 0.285 0.000 2.742 14 M HN 0.288 nan 8.290 nan 0.000 0.557 15 G N 1.084 110.135 108.800 0.419 0.000 2.372 15 G HA2 0.630 4.579 3.960 -0.018 0.000 0.283 15 G HA3 0.630 4.579 3.960 -0.018 0.000 0.283 15 G C 0.899 175.899 174.900 0.167 0.000 1.177 15 G CA -0.156 45.023 45.100 0.131 0.000 0.842 15 G HN 0.698 nan 8.290 nan 0.000 0.503 16 I N -0.159 120.407 120.570 -0.007 0.000 4.323 16 I HA 0.564 4.723 4.170 -0.018 0.000 0.328 16 I C 0.659 176.677 176.117 -0.165 0.000 1.310 16 I CA -0.219 61.110 61.300 0.049 0.000 1.186 16 I CB 0.982 39.091 38.000 0.181 0.000 1.130 16 I HN 0.560 nan 8.210 nan 0.000 0.411 17 G N 1.173 109.820 108.800 -0.256 0.000 2.673 17 G HA2 0.480 4.429 3.960 -0.018 0.000 0.292 17 G HA3 0.480 4.429 3.960 -0.018 0.000 0.292 17 G C -1.993 172.739 174.900 -0.281 0.000 1.450 17 G CA -0.593 44.335 45.100 -0.287 0.000 0.837 17 G HN -0.011 nan 8.290 nan 0.000 0.505 18 K N 1.380 121.632 120.400 -0.248 0.000 2.668 18 K HA 0.250 4.559 4.320 -0.018 0.000 0.246 18 K C -0.143 176.377 176.600 -0.134 0.000 0.976 18 K CA -0.628 55.553 56.287 -0.177 0.000 0.902 18 K CB 0.691 33.093 32.500 -0.163 0.000 1.172 18 K HN 0.568 nan 8.250 nan 0.000 0.452 19 N N 2.010 120.652 118.700 -0.096 0.000 2.738 19 N HA -0.186 4.543 4.740 -0.018 0.000 0.249 19 N C 0.310 175.777 175.510 -0.072 0.000 1.047 19 N CA 1.552 54.561 53.050 -0.069 0.000 0.707 19 N CB -1.093 37.360 38.487 -0.057 0.000 0.937 19 N HN 1.077 nan 8.380 nan 0.000 0.545 20 G N -0.500 108.254 108.800 -0.076 0.000 2.246 20 G HA2 -0.275 3.674 3.960 -0.018 0.000 0.273 20 G HA3 -0.275 3.674 3.960 -0.018 0.000 0.273 20 G C -0.382 174.463 174.900 -0.092 0.000 1.055 20 G CA 0.717 45.779 45.100 -0.063 0.000 0.851 20 G HN 0.721 nan 8.290 nan 0.000 0.500 21 D N -1.439 118.875 120.400 -0.144 0.000 2.665 21 D HA 0.365 4.994 4.640 -0.018 0.000 0.287 21 D C -0.068 176.039 176.300 -0.322 0.000 1.266 21 D CA -0.820 53.066 54.000 -0.190 0.000 0.830 21 D CB 0.978 41.681 40.800 -0.162 0.000 1.356 21 D HN -0.047 nan 8.370 nan 0.000 0.437 22 L N 2.341 123.305 121.223 -0.433 0.000 2.455 22 L HA 0.164 4.493 4.340 -0.018 0.000 0.272 22 L C -1.199 175.119 176.870 -0.921 0.000 1.174 22 L CA -0.660 53.663 54.840 -0.862 0.000 0.869 22 L CB 0.232 41.781 42.059 -0.850 0.000 1.130 22 L HN 0.303 nan 8.230 nan 0.000 0.474 23 P HA -0.099 nan 4.420 nan 0.000 0.222 23 P C -0.567 176.349 177.300 -0.640 0.000 1.147 23 P CA 0.920 63.621 63.100 -0.664 0.000 0.790 23 P CB 0.161 31.635 31.700 -0.377 0.000 0.780 24 W N -0.701 120.194 121.300 -0.674 0.000 2.655 24 W HA 0.657 5.305 4.660 -0.019 0.000 0.358 24 W C -2.602 173.681 176.519 -0.393 0.000 1.100 24 W CA -3.084 53.709 57.345 -0.920 0.000 1.195 24 W CB -1.154 27.467 29.460 -1.398 0.000 1.403 24 W HN -0.354 nan 8.180 nan 0.000 0.589 25 P HA 0.066 nan 4.420 nan 0.000 0.269 25 P C -2.129 175.246 177.300 0.124 0.000 1.215 25 P CA -0.764 62.365 63.100 0.048 0.000 0.780 25 P CB 0.041 31.793 31.700 0.087 0.000 0.898 26 P HA 0.083 nan 4.420 nan 0.000 0.264 26 P C -0.604 176.799 177.300 0.171 0.000 1.193 26 P CA 0.634 63.848 63.100 0.191 0.000 0.763 26 P CB 0.402 32.209 31.700 0.179 0.000 0.810 27 L N 4.721 126.029 121.223 0.142 0.000 2.324 27 L HA 0.313 4.642 4.340 -0.018 0.000 0.274 27 L C 1.682 178.631 176.870 0.131 0.000 1.012 27 L CA -0.971 53.909 54.840 0.067 0.000 0.859 27 L CB 1.412 43.398 42.059 -0.121 0.000 1.224 27 L HN 0.203 nan 8.230 nan 0.000 0.429 28 R N 1.981 122.595 120.500 0.190 0.000 2.097 28 R HA -0.183 4.146 4.340 -0.018 0.000 0.236 28 R C 1.353 177.788 176.300 0.225 0.000 1.135 28 R CA 1.955 58.188 56.100 0.221 0.000 0.934 28 R CB -0.969 29.425 30.300 0.157 0.000 0.846 28 R HN 0.657 nan 8.270 nan 0.000 0.431 29 N N 0.784 119.609 118.700 0.209 0.000 2.289 29 N HA -0.141 4.588 4.740 -0.018 0.000 0.184 29 N C 1.683 177.357 175.510 0.272 0.000 1.016 29 N CA 0.397 53.593 53.050 0.243 0.000 0.872 29 N CB -0.029 38.612 38.487 0.258 0.000 0.973 29 N HN 0.242 nan 8.380 nan 0.000 0.433 30 E N 1.022 121.314 120.200 0.153 0.000 2.072 30 E HA -0.083 4.256 4.350 -0.018 0.000 0.190 30 E C 1.429 178.100 176.600 0.118 0.000 0.982 30 E CA 0.827 57.229 56.400 0.003 0.000 0.803 30 E CB -0.078 29.313 29.700 -0.514 0.000 0.755 30 E HN 0.262 nan 8.360 nan 0.000 0.453 31 F N 1.376 121.397 119.950 0.120 0.000 2.216 31 F HA -0.064 4.452 4.527 -0.018 0.000 0.300 31 F C 2.507 178.417 175.800 0.183 0.000 1.085 31 F CA 0.943 59.024 58.000 0.134 0.000 1.326 31 F CB -0.120 38.914 39.000 0.056 0.000 1.027 31 F HN -0.024 nan 8.300 nan 0.000 0.497 32 R N -1.490 119.212 120.500 0.336 0.000 2.075 32 R HA -0.212 4.117 4.340 -0.018 0.000 0.232 32 R C 2.150 178.549 176.300 0.164 0.000 1.126 32 R CA 1.655 57.883 56.100 0.214 0.000 0.963 32 R CB -0.967 29.437 30.300 0.174 0.000 0.858 32 R HN 0.359 nan 8.270 nan 0.000 0.435 33 Y N 0.790 121.130 120.300 0.067 0.000 2.163 33 Y HA -0.263 4.275 4.550 -0.019 0.000 0.288 33 Y C 2.107 177.956 175.900 -0.084 0.000 1.136 33 Y CA 1.501 59.563 58.100 -0.063 0.000 1.147 33 Y CB -0.485 37.886 38.460 -0.148 0.000 0.987 33 Y HN 0.003 nan 8.280 nan 0.000 0.509 34 F N 1.255 121.245 119.950 0.066 0.000 2.091 34 F HA -0.298 4.218 4.527 -0.019 0.000 0.299 34 F C 2.559 178.228 175.800 -0.218 0.000 1.103 34 F CA 2.465 60.428 58.000 -0.063 0.000 1.228 34 F CB -0.817 38.243 39.000 0.099 0.000 0.984 34 F HN 0.224 nan 8.300 nan 0.000 0.477 35 Q N 0.579 120.354 119.800 -0.041 0.000 2.002 35 Q HA -0.270 4.059 4.340 -0.018 0.000 0.204 35 Q C 2.422 178.208 176.000 -0.357 0.000 0.988 35 Q CA 2.521 58.218 55.803 -0.176 0.000 0.843 35 Q CB -0.216 28.544 28.738 0.038 0.000 0.908 35 Q HN 0.604 nan 8.270 nan 0.000 0.420 36 R N -0.468 119.850 120.500 -0.304 0.000 2.083 36 R HA -0.153 4.176 4.340 -0.018 0.000 0.237 36 R C 2.277 178.278 176.300 -0.498 0.000 1.137 36 R CA 1.679 57.587 56.100 -0.320 0.000 0.951 36 R CB -0.592 29.573 30.300 -0.226 0.000 0.851 36 R HN 0.223 nan 8.270 nan 0.000 0.434 37 M N 1.783 120.931 119.600 -0.754 0.000 2.082 37 M HA -0.154 4.315 4.480 -0.018 0.000 0.258 37 M C 2.554 178.086 176.300 -1.280 0.000 1.071 37 M CA 2.655 57.333 55.300 -1.036 0.000 1.103 37 M CB -1.482 30.290 32.600 -1.379 0.000 1.307 37 M HN 0.521 nan 8.290 nan 0.000 0.409 38 T N -3.721 109.973 114.554 -1.434 0.000 2.995 38 T HA -0.047 4.292 4.350 -0.018 0.000 0.269 38 T C 1.632 175.925 174.700 -0.680 0.000 1.091 38 T CA 1.711 62.952 62.100 -1.432 0.000 1.128 38 T CB -0.588 67.552 68.868 -1.213 0.000 0.891 38 T HN 0.351 nan 8.240 nan 0.000 0.492 39 T N 1.864 116.131 114.554 -0.478 0.000 2.901 39 T HA 0.092 4.431 4.350 -0.018 0.000 0.252 39 T C 1.268 175.877 174.700 -0.152 0.000 1.035 39 T CA 1.016 62.971 62.100 -0.242 0.000 1.142 39 T CB -0.515 68.242 68.868 -0.185 0.000 0.869 39 T HN 0.699 nan 8.240 nan 0.000 0.442 40 T N 1.972 116.428 114.554 -0.164 0.000 2.902 40 T HA 0.365 4.704 4.350 -0.018 0.000 0.301 40 T C 0.017 174.708 174.700 -0.016 0.000 1.012 40 T CA -0.233 61.820 62.100 -0.080 0.000 1.151 40 T CB 0.596 69.417 68.868 -0.079 0.000 0.946 40 T HN 0.212 nan 8.240 nan 0.000 0.542 41 S N 2.822 118.523 115.700 0.003 0.000 2.811 41 S HA 0.874 5.333 4.470 -0.018 0.000 0.311 41 S C -0.301 174.314 174.600 0.024 0.000 1.152 41 S CA -0.125 58.093 58.200 0.030 0.000 0.864 41 S CB 1.769 64.983 63.200 0.023 0.000 1.226 41 S HN 1.102 nan 8.310 nan 0.000 0.541 42 S N -1.059 114.657 115.700 0.026 0.000 3.675 42 S HA 0.270 4.729 4.470 -0.018 0.000 0.283 42 S C -0.785 173.825 174.600 0.017 0.000 1.163 42 S CA 0.174 58.386 58.200 0.020 0.000 1.517 42 S CB -0.260 62.953 63.200 0.021 0.000 1.619 42 S HN 1.717 nan 8.310 nan 0.000 0.352 43 V N 2.580 122.504 119.914 0.017 0.000 2.992 43 V HA 0.182 4.291 4.120 -0.018 0.000 0.294 43 V C 0.867 176.967 176.094 0.011 0.000 1.254 43 V CA 2.773 65.082 62.300 0.014 0.000 1.359 43 V CB 0.415 32.248 31.823 0.017 0.000 0.914 43 V HN 1.113 nan 8.190 nan 0.000 0.519 44 E N 2.454 122.658 120.200 0.007 0.000 4.223 44 E HA -0.114 4.225 4.350 -0.018 0.000 0.379 44 E C 0.131 176.730 176.600 -0.002 0.000 0.610 44 E CA 2.135 58.536 56.400 0.002 0.000 1.397 44 E CB -1.707 27.993 29.700 0.001 0.000 1.803 44 E HN 1.717 nan 8.360 nan 0.000 0.385 45 G N -1.764 107.036 108.800 -0.000 0.000 2.704 45 G HA2 0.508 4.457 3.960 -0.018 0.000 0.118 45 G HA3 0.508 4.457 3.960 -0.018 0.000 0.118 45 G C -0.205 174.696 174.900 0.001 0.000 1.197 45 G CA 0.172 45.270 45.100 -0.003 0.000 1.152 45 G HN 0.011 nan 8.290 nan 0.000 0.571 46 K N -1.211 119.190 120.400 0.002 0.000 2.726 46 K HA 0.294 4.603 4.320 -0.018 0.000 0.189 46 K C 0.342 176.946 176.600 0.007 0.000 1.691 46 K CA 0.044 56.333 56.287 0.003 0.000 1.250 46 K CB 1.498 33.998 32.500 -0.000 0.000 1.705 46 K HN 0.265 nan 8.250 nan 0.000 0.606 47 Q N 0.795 120.600 119.800 0.009 0.000 2.413 47 Q HA 0.360 4.689 4.340 -0.018 0.000 0.276 47 Q C -1.396 174.623 176.000 0.032 0.000 1.099 47 Q CA -0.910 54.902 55.803 0.015 0.000 0.814 47 Q CB 1.837 30.581 28.738 0.009 0.000 1.379 47 Q HN 0.029 nan 8.270 nan 0.000 0.436 48 N N 1.374 120.105 118.700 0.052 0.000 2.515 48 N HA 0.330 5.059 4.740 -0.018 0.000 0.279 48 N C -0.986 174.583 175.510 0.098 0.000 1.164 48 N CA -0.340 52.773 53.050 0.105 0.000 0.982 48 N CB 0.788 39.382 38.487 0.179 0.000 1.170 48 N HN 0.378 nan 8.380 nan 0.000 0.474 49 L N 1.210 122.500 121.223 0.113 0.000 2.313 49 L HA 0.491 4.820 4.340 -0.018 0.000 0.283 49 L C -1.178 175.780 176.870 0.147 0.000 1.013 49 L CA -0.628 54.270 54.840 0.097 0.000 0.816 49 L CB 1.399 43.474 42.059 0.028 0.000 1.236 49 L HN 0.201 nan 8.230 nan 0.000 0.419 50 V N 6.901 126.906 119.914 0.151 0.000 2.347 50 V HA 0.441 4.550 4.120 -0.018 0.000 0.280 50 V C 0.172 176.352 176.094 0.144 0.000 1.021 50 V CA -0.359 62.044 62.300 0.172 0.000 0.847 50 V CB 1.211 33.135 31.823 0.167 0.000 0.990 50 V HN 0.627 nan 8.190 nan 0.000 0.444 51 I N 7.140 127.785 120.570 0.125 0.000 2.339 51 I HA 0.594 4.753 4.170 -0.018 0.000 0.290 51 I C 0.003 176.165 176.117 0.075 0.000 0.994 51 I CA -0.175 61.172 61.300 0.078 0.000 1.191 51 I CB 1.229 39.251 38.000 0.038 0.000 1.343 51 I HN 0.679 nan 8.210 nan 0.000 0.458 52 M N 4.451 124.090 119.600 0.065 0.000 2.569 52 M HA 0.716 5.185 4.480 -0.018 0.000 0.279 52 M C -0.428 175.897 176.300 0.041 0.000 1.253 52 M CA -0.716 54.619 55.300 0.057 0.000 0.867 52 M CB 1.858 34.533 32.600 0.125 0.000 1.727 52 M HN 0.438 nan 8.290 nan 0.000 0.467 53 G N 0.889 109.708 108.800 0.032 0.000 2.616 53 G HA2 0.265 4.214 3.960 -0.018 0.000 0.268 53 G HA3 0.265 4.214 3.960 -0.018 0.000 0.268 53 G C 0.139 175.101 174.900 0.103 0.000 1.213 53 G CA -0.484 44.643 45.100 0.046 0.000 0.926 53 G HN 1.001 nan 8.290 nan 0.000 0.523 54 K N -0.318 120.154 120.400 0.120 0.000 1.991 54 K HA -0.094 4.215 4.320 -0.018 0.000 0.212 54 K C 2.446 179.253 176.600 0.346 0.000 1.049 54 K CA 1.443 57.860 56.287 0.217 0.000 0.932 54 K CB -0.147 32.472 32.500 0.197 0.000 0.717 54 K HN 0.379 nan 8.250 nan 0.000 0.441 55 K N -0.244 120.301 120.400 0.242 0.000 2.097 55 K HA -0.095 4.214 4.320 -0.018 0.000 0.206 55 K C 2.103 178.813 176.600 0.183 0.000 1.049 55 K CA 1.635 58.056 56.287 0.224 0.000 0.933 55 K CB -0.123 32.451 32.500 0.123 0.000 0.717 55 K HN 0.259 nan 8.250 nan 0.000 0.442 56 T N 0.996 115.632 114.554 0.137 0.000 2.708 56 T HA -0.189 4.150 4.350 -0.018 0.000 0.266 56 T C 1.265 176.016 174.700 0.085 0.000 1.037 56 T CA 1.105 63.258 62.100 0.089 0.000 1.146 56 T CB -0.311 68.597 68.868 0.067 0.000 0.865 56 T HN 0.472 nan 8.240 nan 0.000 0.435 57 W N 1.405 122.656 121.300 -0.082 0.000 2.317 57 W HA -0.209 4.440 4.660 -0.019 0.000 0.318 57 W C 1.477 177.820 176.519 -0.295 0.000 1.227 57 W CA 1.127 58.332 57.345 -0.234 0.000 1.269 57 W CB -0.757 28.477 29.460 -0.377 0.000 1.155 57 W HN 0.293 nan 8.180 nan 0.000 0.484 58 F N 1.636 121.590 119.950 0.007 0.000 2.546 58 F HA -0.175 4.341 4.527 -0.019 0.000 0.298 58 F C 2.856 178.565 175.800 -0.152 0.000 1.120 58 F CA 1.564 59.498 58.000 -0.110 0.000 1.456 58 F CB -0.593 38.429 39.000 0.036 0.000 1.088 58 F HN -0.101 nan 8.300 nan 0.000 0.572 59 S N -0.078 115.614 115.700 -0.014 0.000 2.496 59 S HA 0.053 4.512 4.470 -0.018 0.000 0.224 59 S C 0.587 175.103 174.600 -0.139 0.000 0.996 59 S CA 0.002 58.169 58.200 -0.054 0.000 0.927 59 S CB -0.685 62.495 63.200 -0.034 0.000 0.774 59 S HN 0.195 nan 8.310 nan 0.000 0.524 60 I N 2.933 123.358 120.570 -0.241 0.000 2.396 60 I HA 0.373 4.532 4.170 -0.018 0.000 0.292 60 I C -2.380 173.551 176.117 -0.310 0.000 0.999 60 I CA -2.871 58.251 61.300 -0.298 0.000 1.310 60 I CB 0.910 38.685 38.000 -0.376 0.000 1.404 60 I HN 0.000 nan 8.210 nan 0.000 0.496 61 P HA -0.020 nan 4.420 nan 0.000 0.264 61 P C 0.281 177.434 177.300 -0.245 0.000 1.183 61 P CA 0.178 63.148 63.100 -0.217 0.000 0.763 61 P CB 0.542 32.120 31.700 -0.204 0.000 0.807 62 E N 2.221 122.305 120.200 -0.194 0.000 2.160 62 E HA -0.254 4.085 4.350 -0.018 0.000 0.195 62 E C 1.779 178.283 176.600 -0.159 0.000 0.991 62 E CA 1.063 57.353 56.400 -0.183 0.000 0.810 62 E CB -0.068 29.570 29.700 -0.103 0.000 0.742 62 E HN 0.491 nan 8.360 nan 0.000 0.466 63 K N 1.237 121.555 120.400 -0.137 0.000 2.113 63 K HA -0.183 4.126 4.320 -0.018 0.000 0.208 63 K C 0.886 177.415 176.600 -0.118 0.000 1.047 63 K CA 1.792 58.012 56.287 -0.112 0.000 0.928 63 K CB -0.071 32.363 32.500 -0.110 0.000 0.716 63 K HN 0.231 nan 8.250 nan 0.000 0.446 64 N N -0.952 117.652 118.700 -0.159 0.000 2.466 64 N HA 0.028 4.757 4.740 -0.018 0.000 0.272 64 N C 0.668 176.060 175.510 -0.197 0.000 1.455 64 N CA -0.328 52.635 53.050 -0.145 0.000 0.875 64 N CB 0.486 38.894 38.487 -0.133 0.000 1.372 64 N HN 0.050 nan 8.380 nan 0.000 0.492 65 R N 1.838 122.172 120.500 -0.276 0.000 2.127 65 R HA -0.025 4.304 4.340 -0.018 0.000 0.228 65 R C -1.342 174.724 176.300 -0.390 0.000 1.125 65 R CA 1.546 57.339 56.100 -0.512 0.000 0.904 65 R CB -1.173 28.699 30.300 -0.713 0.000 0.831 65 R HN 0.203 nan 8.270 nan 0.000 0.431 66 P HA 0.007 nan 4.420 nan 0.000 0.263 66 P C -0.665 176.660 177.300 0.042 0.000 1.247 66 P CA 0.591 63.742 63.100 0.086 0.000 0.876 66 P CB -0.043 31.699 31.700 0.070 0.000 0.928 67 L N 4.379 125.645 121.223 0.072 0.000 2.700 67 L HA -0.046 4.283 4.340 -0.018 0.000 0.272 67 L C 1.720 178.638 176.870 0.081 0.000 1.176 67 L CA 0.149 55.029 54.840 0.067 0.000 0.961 67 L CB -0.380 41.749 42.059 0.116 0.000 1.249 67 L HN 0.388 nan 8.230 nan 0.000 0.487 68 K N 3.819 124.247 120.400 0.045 0.000 2.484 68 K HA 0.035 4.344 4.320 -0.018 0.000 0.280 68 K C 0.833 177.455 176.600 0.037 0.000 1.013 68 K CA 0.588 56.902 56.287 0.046 0.000 1.029 68 K CB 0.537 33.047 32.500 0.017 0.000 0.902 68 K HN 0.823 nan 8.250 nan 0.000 0.481 69 G N 2.838 111.668 108.800 0.049 0.000 2.162 69 G HA2 -0.301 3.648 3.960 -0.018 0.000 0.260 69 G HA3 -0.301 3.648 3.960 -0.018 0.000 0.260 69 G C -0.271 174.648 174.900 0.031 0.000 0.976 69 G CA 0.521 45.637 45.100 0.026 0.000 0.655 69 G HN 0.710 nan 8.290 nan 0.000 0.533 70 R N -0.977 119.567 120.500 0.074 0.000 2.795 70 R HA 0.684 5.014 4.340 -0.018 0.000 0.275 70 R C -0.098 176.310 176.300 0.179 0.000 0.981 70 R CA -1.052 55.102 56.100 0.089 0.000 0.917 70 R CB 1.536 31.873 30.300 0.061 0.000 1.202 70 R HN 0.161 nan 8.270 nan 0.000 0.469 71 I N 2.033 122.701 120.570 0.163 0.000 2.396 71 I HA 0.112 4.271 4.170 -0.018 0.000 0.289 71 I C -0.044 176.277 176.117 0.340 0.000 1.056 71 I CA 0.020 61.476 61.300 0.260 0.000 1.365 71 I CB 0.466 38.556 38.000 0.150 0.000 1.407 71 I HN 0.324 nan 8.210 nan 0.000 0.509 72 N N 8.065 127.082 118.700 0.529 0.000 2.422 72 N HA 0.421 5.150 4.740 -0.018 0.000 0.266 72 N C -1.060 174.550 175.510 0.167 0.000 1.007 72 N CA -0.460 52.741 53.050 0.251 0.000 0.941 72 N CB 2.316 40.881 38.487 0.131 0.000 1.115 72 N HN 0.450 nan 8.380 nan 0.000 0.492 73 L N 3.146 124.438 121.223 0.116 0.000 2.349 73 L HA 0.475 4.804 4.340 -0.018 0.000 0.278 73 L C -1.085 175.775 176.870 -0.016 0.000 0.996 73 L CA -0.734 54.147 54.840 0.069 0.000 0.825 73 L CB 1.518 43.633 42.059 0.094 0.000 1.243 73 L HN 0.119 nan 8.230 nan 0.000 0.412 74 V N 5.844 125.691 119.914 -0.111 0.000 2.472 74 V HA 0.407 4.516 4.120 -0.018 0.000 0.290 74 V C 0.064 176.121 176.094 -0.061 0.000 1.037 74 V CA -0.500 61.719 62.300 -0.134 0.000 0.908 74 V CB 1.673 33.288 31.823 -0.346 0.000 0.985 74 V HN 0.601 nan 8.190 nan 0.000 0.454 75 L N 3.990 125.199 121.223 -0.024 0.000 2.296 75 L HA 0.766 5.095 4.340 -0.018 0.000 0.286 75 L C 0.008 176.882 176.870 0.007 0.000 1.023 75 L CA 0.169 55.006 54.840 -0.004 0.000 0.812 75 L CB 1.647 43.708 42.059 0.003 0.000 1.223 75 L HN 0.759 nan 8.230 nan 0.000 0.421 76 S N 1.839 117.544 115.700 0.007 0.000 2.565 76 S HA 0.448 4.907 4.470 -0.018 0.000 0.274 76 S C -0.189 174.420 174.600 0.015 0.000 1.144 76 S CA -0.591 57.621 58.200 0.019 0.000 0.849 76 S CB 1.833 65.047 63.200 0.023 0.000 1.103 76 S HN 0.713 nan 8.310 nan 0.000 0.455 77 R N 0.710 121.221 120.500 0.019 0.000 2.344 77 R HA 0.365 4.694 4.340 -0.018 0.000 0.209 77 R C 1.583 177.892 176.300 0.015 0.000 0.886 77 R CA 0.189 56.298 56.100 0.015 0.000 1.040 77 R CB 0.171 30.481 30.300 0.016 0.000 1.114 77 R HN 0.672 nan 8.270 nan 0.000 0.547 78 E N -0.072 120.140 120.200 0.019 0.000 2.060 78 E HA -0.023 4.316 4.350 -0.018 0.000 0.189 78 E C -0.211 176.399 176.600 0.017 0.000 0.974 78 E CA 0.318 56.729 56.400 0.018 0.000 0.808 78 E CB 0.298 30.011 29.700 0.022 0.000 0.768 78 E HN -0.052 nan 8.360 nan 0.000 0.453 79 L N 1.460 122.696 121.223 0.021 0.000 2.483 79 L HA -0.046 4.283 4.340 -0.018 0.000 0.276 79 L C 1.240 178.112 176.870 0.005 0.000 1.213 79 L CA 1.050 55.900 54.840 0.016 0.000 0.843 79 L CB 0.814 42.882 42.059 0.015 0.000 1.107 79 L HN -0.002 nan 8.230 nan 0.000 0.487 80 K N 1.389 121.790 120.400 0.001 0.000 2.370 80 K HA 0.213 4.523 4.320 -0.018 0.000 0.194 80 K C 0.308 176.901 176.600 -0.011 0.000 1.070 80 K CA 0.220 56.506 56.287 -0.003 0.000 0.998 80 K CB 0.637 33.136 32.500 -0.001 0.000 0.911 80 K HN 0.612 nan 8.250 nan 0.000 0.533 81 E N 1.124 121.311 120.200 -0.020 0.000 2.390 81 E HA 0.293 4.632 4.350 -0.018 0.000 0.277 81 E C -2.776 173.781 176.600 -0.071 0.000 0.939 81 E CA -2.802 53.574 56.400 -0.041 0.000 0.769 81 E CB 2.016 31.695 29.700 -0.034 0.000 1.251 81 E HN -0.054 nan 8.360 nan 0.000 0.450 82 P HA 0.121 nan 4.420 nan 0.000 0.268 82 P C -2.456 174.715 177.300 -0.215 0.000 1.204 82 P CA -0.853 62.119 63.100 -0.212 0.000 0.768 82 P CB -0.245 31.306 31.700 -0.248 0.000 0.842 83 P HA -0.032 nan 4.420 nan 0.000 0.269 83 P C -0.004 177.217 177.300 -0.132 0.000 1.217 83 P CA 0.014 63.017 63.100 -0.162 0.000 0.783 83 P CB 0.413 31.942 31.700 -0.285 0.000 0.898 84 Q N 0.516 120.347 119.800 0.053 0.000 2.315 84 Q HA 0.213 4.542 4.340 -0.018 0.000 0.289 84 Q C 1.041 177.132 176.000 0.151 0.000 1.044 84 Q CA 0.863 56.708 55.803 0.070 0.000 0.920 84 Q CB -0.499 28.299 28.738 0.101 0.000 1.214 84 Q HN 0.839 nan 8.270 nan 0.000 0.392 85 G N 1.887 110.732 108.800 0.075 0.000 2.253 85 G HA2 -0.314 3.635 3.960 -0.018 0.000 0.251 85 G HA3 -0.314 3.635 3.960 -0.018 0.000 0.251 85 G C 0.156 175.024 174.900 -0.053 0.000 0.998 85 G CA 0.062 45.235 45.100 0.120 0.000 0.621 85 G HN 1.168 nan 8.290 nan 0.000 0.524 86 A N 0.047 122.653 122.820 -0.356 0.000 2.316 86 A HA 0.715 5.024 4.320 -0.018 0.000 0.284 86 A C 1.064 178.361 177.584 -0.478 0.000 1.115 86 A CA 0.433 52.034 52.037 -0.727 0.000 0.812 86 A CB 0.344 18.627 19.000 -1.195 0.000 1.064 86 A HN 0.361 nan 8.150 nan 0.000 0.489 87 H N 1.096 120.017 119.070 -0.248 0.000 2.370 87 H HA 0.222 4.767 4.556 -0.019 0.000 0.304 87 H C -0.421 174.525 175.328 -0.636 0.000 1.055 87 H CA 1.108 56.947 56.048 -0.349 0.000 1.373 87 H CB 0.008 29.689 29.762 -0.135 0.000 1.423 87 H HN 0.609 nan 8.280 nan 0.000 0.533 88 F N -0.491 119.454 119.950 -0.009 0.000 2.613 88 F HA 0.445 4.962 4.527 -0.017 0.000 0.314 88 F C -0.582 175.153 175.800 -0.108 0.000 1.075 88 F CA -1.134 56.841 58.000 -0.042 0.000 0.945 88 F CB 2.300 41.295 39.000 -0.009 0.000 1.310 88 F HN -0.175 nan 8.300 nan 0.000 0.467 89 L N 0.646 121.939 121.223 0.116 0.000 2.388 89 L HA 0.866 5.195 4.340 -0.018 0.000 0.264 89 L C -1.031 175.866 176.870 0.046 0.000 0.998 89 L CA 0.028 54.878 54.840 0.017 0.000 0.817 89 L CB 2.305 44.341 42.059 -0.038 0.000 1.338 89 L HN 0.565 nan 8.230 nan 0.000 0.414 90 S N 2.053 117.762 115.700 0.016 0.000 2.556 90 S HA 0.528 4.987 4.470 -0.018 0.000 0.271 90 S C 0.329 174.934 174.600 0.008 0.000 1.135 90 S CA -0.772 57.437 58.200 0.016 0.000 0.858 90 S CB 2.342 65.549 63.200 0.012 0.000 1.114 90 S HN 0.676 nan 8.310 nan 0.000 0.468 91 R N 0.840 121.347 120.500 0.011 0.000 2.093 91 R HA 0.099 4.428 4.340 -0.018 0.000 0.224 91 R C 0.687 176.994 176.300 0.013 0.000 1.101 91 R CA 0.923 57.030 56.100 0.012 0.000 0.979 91 R CB -0.007 30.301 30.300 0.012 0.000 0.877 91 R HN 0.773 nan 8.270 nan 0.000 0.441 92 S N -1.962 113.746 115.700 0.013 0.000 2.672 92 S HA 0.154 4.613 4.470 -0.018 0.000 0.271 92 S C 0.353 174.961 174.600 0.014 0.000 1.171 92 S CA -0.908 57.301 58.200 0.016 0.000 0.817 92 S CB 0.972 64.184 63.200 0.021 0.000 1.150 92 S HN 0.001 nan 8.310 nan 0.000 0.478 93 L N 1.102 122.336 121.223 0.019 0.000 2.027 93 L HA 0.074 4.404 4.340 -0.018 0.000 0.206 93 L C 1.662 178.544 176.870 0.021 0.000 1.074 93 L CA 2.115 56.964 54.840 0.014 0.000 0.745 93 L CB -0.761 41.310 42.059 0.020 0.000 0.898 93 L HN 0.792 nan 8.230 nan 0.000 0.433 94 D N -0.428 119.999 120.400 0.045 0.000 2.218 94 D HA -0.172 4.457 4.640 -0.018 0.000 0.204 94 D C 1.629 177.946 176.300 0.028 0.000 0.976 94 D CA 1.203 55.237 54.000 0.056 0.000 0.853 94 D CB -0.166 40.671 40.800 0.061 0.000 0.939 94 D HN 0.434 nan 8.370 nan 0.000 0.481 95 D N -0.089 120.321 120.400 0.017 0.000 2.162 95 D HA 0.048 4.678 4.640 -0.018 0.000 0.203 95 D C 2.019 178.315 176.300 -0.007 0.000 0.967 95 D CA 1.060 55.065 54.000 0.007 0.000 0.840 95 D CB -0.158 40.647 40.800 0.010 0.000 0.972 95 D HN 0.118 nan 8.370 nan 0.000 0.482 96 A N 0.221 123.035 122.820 -0.010 0.000 1.929 96 A HA -0.042 4.267 4.320 -0.018 0.000 0.216 96 A C 2.143 179.699 177.584 -0.048 0.000 1.176 96 A CA 0.772 52.791 52.037 -0.030 0.000 0.628 96 A CB -0.582 18.405 19.000 -0.022 0.000 0.816 96 A HN 0.189 nan 8.150 nan 0.000 0.444 97 L N -0.971 120.231 121.223 -0.034 0.000 2.109 97 L HA -0.107 4.222 4.340 -0.018 0.000 0.207 97 L C 2.475 179.328 176.870 -0.030 0.000 1.086 97 L CA 1.314 56.131 54.840 -0.039 0.000 0.760 97 L CB -0.424 41.618 42.059 -0.029 0.000 0.910 97 L HN 0.291 nan 8.230 nan 0.000 0.437 98 K N 0.204 120.595 120.400 -0.015 0.000 2.097 98 K HA -0.164 4.146 4.320 -0.018 0.000 0.206 98 K C 2.097 178.675 176.600 -0.037 0.000 1.049 98 K CA 1.025 57.303 56.287 -0.015 0.000 0.933 98 K CB -0.156 32.341 32.500 -0.004 0.000 0.717 98 K HN 0.227 nan 8.250 nan 0.000 0.442 99 L N 1.325 122.514 121.223 -0.056 0.000 2.083 99 L HA -0.161 4.168 4.340 -0.018 0.000 0.209 99 L C 1.394 178.188 176.870 -0.127 0.000 1.083 99 L CA 1.809 56.592 54.840 -0.095 0.000 0.752 99 L CB -0.720 41.270 42.059 -0.114 0.000 0.899 99 L HN 0.217 nan 8.230 nan 0.000 0.433 100 T N 0.307 114.791 114.554 -0.116 0.000 3.025 100 T HA -0.139 4.200 4.350 -0.018 0.000 0.270 100 T C 1.379 176.029 174.700 -0.083 0.000 1.126 100 T CA 1.341 63.372 62.100 -0.116 0.000 1.105 100 T CB -0.186 68.626 68.868 -0.094 0.000 0.884 100 T HN 0.666 nan 8.240 nan 0.000 0.522 101 E N 0.082 120.244 120.200 -0.062 0.000 2.562 101 E HA 0.136 4.475 4.350 -0.018 0.000 0.214 101 E C 0.297 176.874 176.600 -0.038 0.000 0.979 101 E CA -0.251 56.124 56.400 -0.042 0.000 1.002 101 E CB 0.253 29.937 29.700 -0.025 0.000 1.048 101 E HN 0.409 nan 8.360 nan 0.000 0.488 102 Q N 1.596 121.367 119.800 -0.048 0.000 2.317 102 Q HA 0.161 4.490 4.340 -0.018 0.000 0.229 102 Q C -1.640 174.338 176.000 -0.037 0.000 0.984 102 Q CA -1.925 53.857 55.803 -0.036 0.000 0.911 102 Q CB 1.069 29.788 28.738 -0.031 0.000 1.217 102 Q HN -0.061 nan 8.270 nan 0.000 0.501 103 P HA -0.338 nan 4.420 nan 0.000 0.212 103 P C 0.447 177.733 177.300 -0.024 0.000 1.128 103 P CA 1.985 65.076 63.100 -0.016 0.000 0.961 103 P CB -0.045 31.653 31.700 -0.004 0.000 0.782 104 E N -0.459 119.730 120.200 -0.019 0.000 2.245 104 E HA -0.225 4.114 4.350 -0.018 0.000 0.217 104 E C 2.079 178.641 176.600 -0.064 0.000 1.069 104 E CA 1.585 57.975 56.400 -0.016 0.000 0.877 104 E CB -0.782 28.916 29.700 -0.003 0.000 0.757 104 E HN 0.347 nan 8.360 nan 0.000 0.464 105 L N -1.358 119.797 121.223 -0.113 0.000 2.854 105 L HA 0.291 4.620 4.340 -0.018 0.000 0.249 105 L C 2.289 179.108 176.870 -0.084 0.000 1.091 105 L CA 0.359 55.119 54.840 -0.134 0.000 0.935 105 L CB 0.033 41.939 42.059 -0.255 0.000 1.367 105 L HN 0.122 nan 8.230 nan 0.000 0.524 106 A N 1.782 124.562 122.820 -0.066 0.000 1.929 106 A HA -0.300 4.009 4.320 -0.018 0.000 0.221 106 A C 1.898 179.463 177.584 -0.033 0.000 1.211 106 A CA 2.661 54.671 52.037 -0.045 0.000 0.657 106 A CB -0.810 18.170 19.000 -0.033 0.000 0.827 106 A HN 0.639 nan 8.150 nan 0.000 0.462 107 N N -1.022 117.662 118.700 -0.027 0.000 2.220 107 N HA -0.108 4.621 4.740 -0.018 0.000 0.182 107 N C 1.690 177.190 175.510 -0.017 0.000 1.023 107 N CA 1.345 54.385 53.050 -0.018 0.000 0.856 107 N CB -0.292 38.188 38.487 -0.012 0.000 0.997 107 N HN 0.328 nan 8.380 nan 0.000 0.429 108 K N 1.265 121.652 120.400 -0.022 0.000 2.103 108 K HA 0.046 4.355 4.320 -0.018 0.000 0.207 108 K C 0.314 176.902 176.600 -0.019 0.000 1.048 108 K CA 0.443 56.719 56.287 -0.019 0.000 0.930 108 K CB -0.075 32.410 32.500 -0.025 0.000 0.716 108 K HN -0.015 nan 8.250 nan 0.000 0.444 109 V N 1.012 120.909 119.914 -0.028 0.000 2.539 109 V HA 0.104 4.213 4.120 -0.018 0.000 0.292 109 V C 0.599 176.684 176.094 -0.015 0.000 1.045 109 V CA -0.488 61.797 62.300 -0.024 0.000 0.945 109 V CB 1.621 33.415 31.823 -0.047 0.000 0.993 109 V HN 0.174 nan 8.190 nan 0.000 0.464 110 D N 2.575 122.973 120.400 -0.002 0.000 2.818 110 D HA 0.249 4.878 4.640 -0.018 0.000 0.250 110 D C 0.515 176.805 176.300 -0.017 0.000 1.496 110 D CA 0.418 54.418 54.000 0.001 0.000 1.192 110 D CB 0.322 41.134 40.800 0.020 0.000 0.963 110 D HN 0.429 nan 8.370 nan 0.000 0.259 111 M N 0.911 120.510 119.600 -0.003 0.000 2.314 111 M HA 0.314 4.783 4.480 -0.018 0.000 0.342 111 M C -0.529 175.726 176.300 -0.075 0.000 1.171 111 M CA -0.888 54.361 55.300 -0.085 0.000 1.098 111 M CB 2.564 35.133 32.600 -0.051 0.000 1.559 111 M HN 0.025 nan 8.290 nan 0.000 0.459 112 V N 2.661 122.447 119.914 -0.212 0.000 2.409 112 V HA 0.520 4.629 4.120 -0.018 0.000 0.291 112 V C -2.183 173.762 176.094 -0.249 0.000 1.020 112 V CA -0.301 61.924 62.300 -0.125 0.000 0.848 112 V CB 0.915 32.680 31.823 -0.098 0.000 0.990 112 V HN 0.856 nan 8.190 nan 0.000 0.430 113 W N 5.863 127.136 121.300 -0.046 0.000 2.417 113 W HA 0.679 5.331 4.660 -0.013 0.000 0.315 113 W C -0.171 176.362 176.519 0.023 0.000 1.045 113 W CA -0.668 56.658 57.345 -0.032 0.000 1.221 113 W CB 1.645 31.045 29.460 -0.100 0.000 1.309 113 W HN 0.456 nan 8.180 nan 0.000 0.453 114 I N 4.598 125.322 120.570 0.256 0.000 2.352 114 I HA 0.098 4.257 4.170 -0.018 0.000 0.290 114 I C 0.960 177.255 176.117 0.297 0.000 1.036 114 I CA -0.227 61.189 61.300 0.194 0.000 1.336 114 I CB 0.825 38.905 38.000 0.134 0.000 1.407 114 I HN 0.441 nan 8.210 nan 0.000 0.497 115 V N 2.842 122.877 119.914 0.202 0.000 3.252 115 V HA 0.730 4.839 4.120 -0.018 0.000 0.320 115 V C 0.225 176.385 176.094 0.110 0.000 1.459 115 V CA 0.137 62.619 62.300 0.303 0.000 1.095 115 V CB 0.164 32.243 31.823 0.426 0.000 0.997 115 V HN 0.826 nan 8.190 nan 0.000 0.469 116 G N -1.315 107.331 108.800 -0.257 0.000 2.433 116 G HA2 0.612 4.561 3.960 -0.018 0.000 0.306 116 G HA3 0.612 4.561 3.960 -0.018 0.000 0.306 116 G C -0.244 174.490 174.900 -0.277 0.000 1.627 116 G CA 0.249 45.203 45.100 -0.244 0.000 0.893 116 G HN 1.789 nan 8.290 nan 0.000 0.648 117 G N 0.012 108.695 108.800 -0.195 0.000 3.233 117 G HA2 0.317 4.266 3.960 -0.018 0.000 0.686 117 G HA3 0.317 4.266 3.960 -0.018 0.000 0.686 117 G C 0.778 175.666 174.900 -0.020 0.000 1.153 117 G CA 0.360 45.420 45.100 -0.068 0.000 0.853 117 G HN 1.572 nan 8.290 nan 0.000 0.582 118 S N 0.870 116.660 115.700 0.151 0.000 2.399 118 S HA -0.151 4.308 4.470 -0.018 0.000 0.231 118 S C 2.685 177.360 174.600 0.125 0.000 1.022 118 S CA 2.035 60.379 58.200 0.240 0.000 0.983 118 S CB -0.187 63.129 63.200 0.193 0.000 0.803 118 S HN 1.493 nan 8.310 nan 0.000 0.480 119 S N 1.555 117.295 115.700 0.067 0.000 2.406 119 S HA -0.009 4.450 4.470 -0.018 0.000 0.228 119 S C 1.892 176.508 174.600 0.027 0.000 1.020 119 S CA 0.869 59.094 58.200 0.042 0.000 0.965 119 S CB -0.595 62.627 63.200 0.036 0.000 0.798 119 S HN 0.370 nan 8.310 nan 0.000 0.488 120 V N 0.605 120.510 119.914 -0.014 0.000 2.407 120 V HA -0.114 3.995 4.120 -0.018 0.000 0.245 120 V C 2.097 178.197 176.094 0.010 0.000 1.041 120 V CA 1.346 63.620 62.300 -0.043 0.000 1.040 120 V CB -1.158 30.599 31.823 -0.111 0.000 0.671 120 V HN 0.445 nan 8.190 nan 0.000 0.455 121 Y N 0.794 121.123 120.300 0.049 0.000 2.070 121 Y HA -0.336 4.202 4.550 -0.020 0.000 0.280 121 Y C 2.724 178.577 175.900 -0.078 0.000 1.148 121 Y CA 2.051 60.158 58.100 0.012 0.000 1.125 121 Y CB -0.306 38.141 38.460 -0.022 0.000 0.975 121 Y HN 0.133 nan 8.280 nan 0.000 0.492 122 K N 0.965 121.401 120.400 0.060 0.000 2.034 122 K HA -0.272 4.037 4.320 -0.018 0.000 0.214 122 K C 1.869 178.492 176.600 0.037 0.000 1.051 122 K CA 2.251 58.532 56.287 -0.011 0.000 0.931 122 K CB -0.370 32.125 32.500 -0.008 0.000 0.715 122 K HN 0.601 nan 8.250 nan 0.000 0.446 123 E N -0.515 119.719 120.200 0.057 0.000 2.072 123 E HA -0.151 4.188 4.350 -0.018 0.000 0.190 123 E C 2.006 178.673 176.600 0.112 0.000 0.982 123 E CA 1.072 57.515 56.400 0.073 0.000 0.803 123 E CB -0.460 29.277 29.700 0.061 0.000 0.755 123 E HN 0.279 nan 8.360 nan 0.000 0.453 124 A N 2.093 124.982 122.820 0.114 0.000 1.865 124 A HA -0.189 4.120 4.320 -0.018 0.000 0.217 124 A C 2.406 180.108 177.584 0.196 0.000 1.191 124 A CA 2.134 54.253 52.037 0.137 0.000 0.623 124 A CB -0.746 18.332 19.000 0.129 0.000 0.826 124 A HN 0.308 nan 8.150 nan 0.000 0.444 125 M N -0.550 119.159 119.600 0.182 0.000 2.195 125 M HA -0.187 4.282 4.480 -0.018 0.000 0.260 125 M C 1.795 178.247 176.300 0.253 0.000 1.066 125 M CA 1.469 56.912 55.300 0.238 0.000 1.089 125 M CB -0.601 32.050 32.600 0.086 0.000 1.377 125 M HN 0.516 nan 8.290 nan 0.000 0.411 126 N N -0.734 118.068 118.700 0.170 0.000 2.409 126 N HA -0.090 4.639 4.740 -0.018 0.000 0.179 126 N C 0.468 176.058 175.510 0.133 0.000 1.032 126 N CA 0.016 53.144 53.050 0.130 0.000 0.898 126 N CB -0.086 38.451 38.487 0.083 0.000 0.971 126 N HN 0.370 nan 8.380 nan 0.000 0.441 127 H N 2.393 121.507 119.070 0.073 0.000 3.157 127 H HA 0.050 4.602 4.556 -0.006 0.000 0.299 127 H C -2.369 172.987 175.328 0.047 0.000 0.961 127 H CA -1.086 54.994 56.048 0.054 0.000 1.428 127 H CB 0.628 30.422 29.762 0.053 0.000 1.459 127 H HN 0.034 nan 8.280 nan 0.000 0.566 128 P HA 0.283 nan 4.420 nan 0.000 0.276 128 P C 0.172 177.362 177.300 -0.185 0.000 1.230 128 P CA 0.577 63.552 63.100 -0.208 0.000 0.776 128 P CB 1.439 33.019 31.700 -0.200 0.000 0.888 129 G N 1.106 109.901 108.800 -0.009 0.000 2.318 129 G HA2 -0.093 3.857 3.960 -0.018 0.000 0.367 129 G HA3 -0.093 3.857 3.960 -0.018 0.000 0.367 129 G C -1.517 173.476 174.900 0.155 0.000 1.260 129 G CA -0.821 44.327 45.100 0.080 0.000 1.055 129 G HN 0.726 nan 8.290 nan 0.000 0.484 130 H N -0.154 118.949 119.070 0.056 0.000 2.742 130 H HA 0.671 5.215 4.556 -0.020 0.000 0.302 130 H C -0.472 174.894 175.328 0.063 0.000 1.069 130 H CA -0.138 55.934 56.048 0.039 0.000 1.446 130 H CB 0.706 30.487 29.762 0.031 0.000 1.462 130 H HN 0.571 nan 8.280 nan 0.000 0.499 131 L N 4.837 126.069 121.223 0.015 0.000 2.518 131 L HA 0.434 4.763 4.340 -0.018 0.000 0.257 131 L C -1.596 175.292 176.870 0.031 0.000 0.980 131 L CA -0.721 54.111 54.840 -0.013 0.000 0.837 131 L CB 2.156 44.301 42.059 0.144 0.000 1.410 131 L HN 0.585 nan 8.230 nan 0.000 0.410 132 K N 3.396 123.818 120.400 0.036 0.000 2.371 132 K HA 0.603 4.912 4.320 -0.018 0.000 0.251 132 K C -1.769 174.956 176.600 0.209 0.000 0.934 132 K CA -0.854 55.488 56.287 0.091 0.000 0.798 132 K CB 2.449 34.940 32.500 -0.016 0.000 1.204 132 K HN 0.243 nan 8.250 nan 0.000 0.427 133 L N 3.167 124.510 121.223 0.199 0.000 2.305 133 L HA 0.432 4.761 4.340 -0.018 0.000 0.284 133 L C -1.153 175.825 176.870 0.180 0.000 1.013 133 L CA -0.249 54.735 54.840 0.240 0.000 0.819 133 L CB 0.596 42.720 42.059 0.108 0.000 1.227 133 L HN 0.458 nan 8.230 nan 0.000 0.417 134 F N 4.006 124.083 119.950 0.213 0.000 2.332 134 F HA 0.510 5.025 4.527 -0.019 0.000 0.368 134 F C 0.070 175.992 175.800 0.202 0.000 1.110 134 F CA -0.766 57.382 58.000 0.246 0.000 1.087 134 F CB 1.237 40.444 39.000 0.345 0.000 1.235 134 F HN 0.022 nan 8.300 nan 0.000 0.470 135 V N 2.470 122.544 119.914 0.267 0.000 2.448 135 V HA 0.431 4.540 4.120 -0.018 0.000 0.295 135 V C -0.053 176.110 176.094 0.115 0.000 1.025 135 V CA -0.729 61.635 62.300 0.105 0.000 0.859 135 V CB 1.887 33.739 31.823 0.048 0.000 0.988 135 V HN 0.648 nan 8.190 nan 0.000 0.431 136 T N 5.618 120.192 114.554 0.033 0.000 2.743 136 T HA 0.383 4.722 4.350 -0.018 0.000 0.292 136 T C 0.075 174.662 174.700 -0.187 0.000 0.972 136 T CA -0.618 61.443 62.100 -0.065 0.000 0.967 136 T CB 0.348 69.149 68.868 -0.111 0.000 0.926 136 T HN 0.398 nan 8.240 nan 0.000 0.459 137 R N 3.684 124.079 120.500 -0.176 0.000 2.235 137 R HA 0.306 4.635 4.340 -0.018 0.000 0.338 137 R C -0.065 176.121 176.300 -0.190 0.000 1.087 137 R CA -0.469 55.536 56.100 -0.158 0.000 0.948 137 R CB 0.330 30.576 30.300 -0.091 0.000 1.099 137 R HN 0.598 nan 8.270 nan 0.000 0.483 138 I N 4.873 125.287 120.570 -0.259 0.000 2.363 138 I HA 0.115 4.274 4.170 -0.018 0.000 0.292 138 I C 1.044 177.107 176.117 -0.089 0.000 1.075 138 I CA -0.102 61.041 61.300 -0.262 0.000 1.333 138 I CB 0.632 38.268 38.000 -0.607 0.000 1.415 138 I HN 0.398 nan 8.210 nan 0.000 0.502 139 M N 7.444 127.010 119.600 -0.056 0.000 3.709 139 M HA 0.172 4.641 4.480 -0.018 0.000 0.202 139 M C -0.283 175.988 176.300 -0.048 0.000 1.360 139 M CA 0.312 55.583 55.300 -0.049 0.000 1.600 139 M CB -0.387 32.173 32.600 -0.066 0.000 1.061 139 M HN 0.557 nan 8.290 nan 0.000 0.575 140 Q N -1.399 118.367 119.800 -0.056 0.000 2.776 140 Q HA 0.315 4.644 4.340 -0.018 0.000 0.289 140 Q C -1.732 174.135 176.000 -0.222 0.000 0.912 140 Q CA -1.037 54.654 55.803 -0.185 0.000 0.789 140 Q CB 1.172 29.700 28.738 -0.351 0.000 1.498 140 Q HN 0.073 nan 8.270 nan 0.000 0.408 141 D N 0.375 120.587 120.400 -0.313 0.000 2.264 141 D HA 0.566 5.195 4.640 -0.018 0.000 0.250 141 D C -1.466 174.543 176.300 -0.484 0.000 1.113 141 D CA 0.439 54.314 54.000 -0.208 0.000 0.871 141 D CB 0.546 41.279 40.800 -0.111 0.000 1.167 141 D HN 0.138 nan 8.370 nan 0.000 0.447 142 F N 0.779 120.814 119.950 0.143 0.000 2.556 142 F HA 0.232 4.747 4.527 -0.019 0.000 0.314 142 F C 0.432 176.305 175.800 0.121 0.000 1.106 142 F CA -1.086 57.005 58.000 0.152 0.000 0.911 142 F CB 1.585 40.740 39.000 0.259 0.000 1.190 142 F HN 0.174 nan 8.300 nan 0.000 0.448 143 E N 1.971 122.331 120.200 0.267 0.000 2.366 143 E HA 0.367 4.707 4.350 -0.018 0.000 0.266 143 E C -0.884 175.782 176.600 0.109 0.000 1.015 143 E CA 0.283 56.781 56.400 0.164 0.000 0.906 143 E CB 0.551 30.320 29.700 0.114 0.000 0.979 143 E HN 0.630 nan 8.360 nan 0.000 0.443 144 S N 2.871 118.621 115.700 0.084 0.000 2.667 144 S HA 0.270 4.729 4.470 -0.018 0.000 0.292 144 S C -0.559 173.946 174.600 -0.158 0.000 1.126 144 S CA -0.606 57.505 58.200 -0.148 0.000 0.881 144 S CB 1.408 64.388 63.200 -0.367 0.000 1.132 144 S HN 0.763 nan 8.310 nan 0.000 0.492 145 D N -1.106 119.077 120.400 -0.361 0.000 2.410 145 D HA 0.139 4.768 4.640 -0.018 0.000 0.275 145 D C 0.097 176.268 176.300 -0.216 0.000 1.152 145 D CA 0.144 54.059 54.000 -0.142 0.000 0.825 145 D CB 0.314 41.084 40.800 -0.049 0.000 1.312 145 D HN 0.412 nan 8.370 nan 0.000 0.532 146 T N -0.612 113.608 114.554 -0.556 0.000 2.912 146 T HA 0.648 4.987 4.350 -0.018 0.000 0.299 146 T C -1.837 172.454 174.700 -0.682 0.000 1.052 146 T CA -0.529 61.365 62.100 -0.343 0.000 0.996 146 T CB 0.762 69.566 68.868 -0.107 0.000 1.070 146 T HN -0.043 nan 8.240 nan 0.000 0.465 147 F N 2.311 122.335 119.950 0.124 0.000 2.620 147 F HA 0.664 5.179 4.527 -0.019 0.000 0.320 147 F C -0.594 175.324 175.800 0.196 0.000 1.069 147 F CA -1.342 56.752 58.000 0.156 0.000 0.953 147 F CB 1.317 40.385 39.000 0.113 0.000 1.322 147 F HN 0.550 nan 8.300 nan 0.000 0.479 148 F N 4.239 124.333 119.950 0.240 0.000 2.394 148 F HA 0.569 5.085 4.527 -0.018 0.000 0.340 148 F C -2.087 173.760 175.800 0.078 0.000 1.105 148 F CA -2.521 55.533 58.000 0.090 0.000 1.124 148 F CB 0.664 39.635 39.000 -0.049 0.000 1.145 148 F HN 0.155 nan 8.300 nan 0.000 0.505 149 P HA 0.007 nan 4.420 nan 0.000 0.268 149 P C -1.313 175.804 177.300 -0.305 0.000 1.208 149 P CA -0.181 62.695 63.100 -0.374 0.000 0.777 149 P CB 0.273 31.715 31.700 -0.430 0.000 0.875 150 E N 1.968 122.089 120.200 -0.132 0.000 2.384 150 E HA 0.187 4.526 4.350 -0.018 0.000 0.266 150 E C 0.004 176.540 176.600 -0.107 0.000 1.012 150 E CA -0.652 55.711 56.400 -0.063 0.000 0.901 150 E CB 0.209 29.888 29.700 -0.035 0.000 0.967 150 E HN 0.457 nan 8.360 nan 0.000 0.435 151 I N 1.430 121.945 120.570 -0.091 0.000 2.342 151 I HA 0.171 4.330 4.170 -0.018 0.000 0.291 151 I C -0.583 175.495 176.117 -0.066 0.000 1.010 151 I CA -0.695 60.496 61.300 -0.181 0.000 1.308 151 I CB 1.055 38.837 38.000 -0.362 0.000 1.400 151 I HN 0.497 nan 8.210 nan 0.000 0.488 152 D N 6.769 127.187 120.400 0.030 0.000 2.402 152 D HA 0.083 4.712 4.640 -0.018 0.000 0.235 152 D C 0.686 177.100 176.300 0.189 0.000 1.226 152 D CA -0.234 53.837 54.000 0.118 0.000 0.918 152 D CB 0.856 41.739 40.800 0.137 0.000 1.043 152 D HN 0.579 nan 8.370 nan 0.000 0.506 153 L N 3.340 124.637 121.223 0.122 0.000 2.633 153 L HA -0.005 4.324 4.340 -0.018 0.000 0.235 153 L C 1.791 178.739 176.870 0.130 0.000 1.163 153 L CA 0.941 55.870 54.840 0.148 0.000 0.859 153 L CB -0.569 41.560 42.059 0.116 0.000 0.973 153 L HN 0.416 nan 8.230 nan 0.000 0.451 154 E N -0.492 119.772 120.200 0.106 0.000 2.481 154 E HA -0.073 4.266 4.350 -0.018 0.000 0.195 154 E C 1.683 178.316 176.600 0.056 0.000 1.047 154 E CA 0.477 56.920 56.400 0.070 0.000 0.867 154 E CB 0.243 29.974 29.700 0.052 0.000 0.858 154 E HN 0.534 nan 8.360 nan 0.000 0.513 155 K N -2.158 118.286 120.400 0.073 0.000 2.603 155 K HA 0.062 4.371 4.320 -0.018 0.000 0.205 155 K C -0.317 176.231 176.600 -0.087 0.000 1.500 155 K CA -0.173 56.095 56.287 -0.032 0.000 1.059 155 K CB 0.308 32.746 32.500 -0.103 0.000 1.416 155 K HN -0.078 nan 8.250 nan 0.000 0.562 156 Y N 3.991 124.338 120.300 0.078 0.000 2.350 156 Y HA 0.232 4.779 4.550 -0.006 0.000 0.340 156 Y C 0.111 176.122 175.900 0.185 0.000 1.006 156 Y CA -0.523 57.653 58.100 0.126 0.000 1.166 156 Y CB 1.309 39.822 38.460 0.087 0.000 1.168 156 Y HN -0.017 nan 8.280 nan 0.000 0.502 157 K N 4.866 125.440 120.400 0.291 0.000 2.185 157 K HA 0.438 4.747 4.320 -0.018 0.000 0.269 157 K C -1.286 175.429 176.600 0.192 0.000 0.987 157 K CA -0.925 55.486 56.287 0.208 0.000 0.865 157 K CB 1.081 33.647 32.500 0.110 0.000 1.090 157 K HN 0.674 nan 8.250 nan 0.000 0.450 158 L N 5.952 127.227 121.223 0.088 0.000 2.313 158 L HA 0.253 4.582 4.340 -0.018 0.000 0.282 158 L C -0.874 175.910 176.870 -0.144 0.000 1.092 158 L CA -0.134 54.540 54.840 -0.277 0.000 0.831 158 L CB 0.361 42.188 42.059 -0.388 0.000 1.159 158 L HN 0.600 nan 8.230 nan 0.000 0.442 159 L N 5.358 126.490 121.223 -0.152 0.000 2.395 159 L HA 0.419 4.748 4.340 -0.018 0.000 0.269 159 L C -1.304 175.538 176.870 -0.047 0.000 1.133 159 L CA -1.506 53.307 54.840 -0.045 0.000 0.812 159 L CB -0.388 41.685 42.059 0.023 0.000 1.125 159 L HN 0.471 nan 8.230 nan 0.000 0.452 160 P HA -0.054 nan 4.420 nan 0.000 0.218 160 P C -0.408 176.900 177.300 0.014 0.000 1.149 160 P CA 1.229 64.327 63.100 -0.003 0.000 0.817 160 P CB 0.306 32.010 31.700 0.007 0.000 0.785 161 E N -3.580 116.646 120.200 0.043 0.000 2.401 161 E HA 0.375 4.714 4.350 -0.018 0.000 0.280 161 E C -1.647 175.045 176.600 0.153 0.000 1.039 161 E CA -0.667 55.779 56.400 0.076 0.000 0.814 161 E CB 1.458 31.187 29.700 0.047 0.000 1.275 161 E HN -0.162 nan 8.360 nan 0.000 0.448 162 Y N 1.037 121.354 120.300 0.028 0.000 2.396 162 Y HA 0.293 4.832 4.550 -0.019 0.000 0.332 162 Y C -2.564 173.386 175.900 0.083 0.000 1.034 162 Y CA -1.883 56.251 58.100 0.056 0.000 1.057 162 Y CB 1.826 40.321 38.460 0.058 0.000 1.220 162 Y HN 0.270 nan 8.280 nan 0.000 0.440 163 P HA 0.212 nan 4.420 nan 0.000 0.264 163 P C 0.649 178.002 177.300 0.089 0.000 1.193 163 P CA 1.553 64.611 63.100 -0.071 0.000 0.763 163 P CB 0.723 32.320 31.700 -0.171 0.000 0.810 164 G N 1.439 110.301 108.800 0.102 0.000 2.199 164 G HA2 -0.195 3.754 3.960 -0.018 0.000 0.254 164 G HA3 -0.195 3.754 3.960 -0.018 0.000 0.254 164 G C -0.122 174.878 174.900 0.166 0.000 0.982 164 G CA -0.059 45.114 45.100 0.121 0.000 0.632 164 G HN 0.567 nan 8.290 nan 0.000 0.529 165 V N 3.338 123.387 119.914 0.225 0.000 2.384 165 V HA 0.523 4.632 4.120 -0.018 0.000 0.287 165 V C 0.982 177.188 176.094 0.186 0.000 1.020 165 V CA -0.975 61.465 62.300 0.234 0.000 0.850 165 V CB 1.486 33.519 31.823 0.349 0.000 0.987 165 V HN 0.411 nan 8.190 nan 0.000 0.436 166 L N 3.855 125.186 121.223 0.180 0.000 2.499 166 L HA 0.262 4.591 4.340 -0.018 0.000 0.273 166 L C 1.248 178.266 176.870 0.245 0.000 1.195 166 L CA 0.178 55.146 54.840 0.215 0.000 0.882 166 L CB 0.361 42.569 42.059 0.249 0.000 1.133 166 L HN 0.807 nan 8.230 nan 0.000 0.483 167 S N -0.933 114.850 115.700 0.138 0.000 2.524 167 S HA 0.020 4.479 4.470 -0.018 0.000 0.215 167 S C 0.323 174.944 174.600 0.034 0.000 0.986 167 S CA -0.507 57.746 58.200 0.089 0.000 0.911 167 S CB -0.152 63.086 63.200 0.062 0.000 0.805 167 S HN 0.816 nan 8.310 nan 0.000 0.501 168 D N 1.708 122.123 120.400 0.024 0.000 2.387 168 D HA 0.326 4.955 4.640 -0.018 0.000 0.255 168 D C 0.358 176.605 176.300 -0.089 0.000 1.081 168 D CA -0.738 53.245 54.000 -0.028 0.000 0.994 168 D CB 1.449 42.236 40.800 -0.022 0.000 1.127 168 D HN 0.129 nan 8.370 nan 0.000 0.513 169 V N -0.259 119.577 119.914 -0.130 0.000 2.614 169 V HA 0.271 4.380 4.120 -0.018 0.000 0.291 169 V C -0.525 175.397 176.094 -0.286 0.000 1.049 169 V CA -0.224 61.942 62.300 -0.223 0.000 1.038 169 V CB 0.867 32.576 31.823 -0.189 0.000 0.980 169 V HN 0.493 nan 8.190 nan 0.000 0.481 170 Q N 3.885 123.374 119.800 -0.517 0.000 2.195 170 Q HA 0.635 4.964 4.340 -0.018 0.000 0.250 170 Q C -0.742 174.834 176.000 -0.706 0.000 0.988 170 Q CA -0.430 54.972 55.803 -0.668 0.000 0.911 170 Q CB 2.039 30.146 28.738 -1.051 0.000 1.258 170 Q HN 1.006 nan 8.270 nan 0.000 0.475 171 E N 0.269 120.146 120.200 -0.538 0.000 2.347 171 E HA 0.318 4.657 4.350 -0.018 0.000 0.285 171 E C -1.596 174.928 176.600 -0.127 0.000 0.925 171 E CA -0.134 56.084 56.400 -0.303 0.000 0.779 171 E CB 1.562 31.161 29.700 -0.168 0.000 1.233 171 E HN 0.413 nan 8.360 nan 0.000 0.414 172 E N 3.146 123.351 120.200 0.009 0.000 2.343 172 E HA 0.193 4.532 4.350 -0.018 0.000 0.278 172 E C -0.918 175.742 176.600 0.100 0.000 0.910 172 E CA -0.557 55.903 56.400 0.101 0.000 0.757 172 E CB 1.395 31.225 29.700 0.216 0.000 1.218 172 E HN 0.617 nan 8.360 nan 0.000 0.435 173 K N 1.143 121.591 120.400 0.080 0.000 2.975 173 K HA -0.282 4.027 4.320 -0.018 0.000 0.257 173 K C 0.666 177.313 176.600 0.078 0.000 1.005 173 K CA 0.985 57.320 56.287 0.080 0.000 0.738 173 K CB -1.765 30.794 32.500 0.097 0.000 1.236 173 K HN 1.017 nan 8.250 nan 0.000 0.483 174 G N 0.011 108.844 108.800 0.055 0.000 2.162 174 G HA2 -0.304 3.645 3.960 -0.018 0.000 0.260 174 G HA3 -0.304 3.645 3.960 -0.018 0.000 0.260 174 G C 0.170 175.101 174.900 0.051 0.000 0.976 174 G CA 0.490 45.615 45.100 0.042 0.000 0.655 174 G HN 0.439 nan 8.290 nan 0.000 0.533 175 I N 0.824 121.438 120.570 0.073 0.000 2.339 175 I HA 0.340 4.499 4.170 -0.018 0.000 0.290 175 I C 0.239 176.374 176.117 0.032 0.000 0.994 175 I CA -0.746 60.611 61.300 0.093 0.000 1.191 175 I CB 1.486 39.584 38.000 0.163 0.000 1.343 175 I HN -0.108 nan 8.210 nan 0.000 0.458 176 K N 7.080 127.462 120.400 -0.030 0.000 2.183 176 K HA 0.479 4.788 4.320 -0.018 0.000 0.274 176 K C -1.209 175.312 176.600 -0.132 0.000 1.009 176 K CA -0.537 55.655 56.287 -0.159 0.000 0.888 176 K CB 1.576 33.992 32.500 -0.140 0.000 1.078 176 K HN 0.490 nan 8.250 nan 0.000 0.459 177 Y N -0.742 119.396 120.300 -0.270 0.000 2.605 177 Y HA 0.663 5.202 4.550 -0.019 0.000 0.343 177 Y C -0.839 174.768 175.900 -0.487 0.000 1.036 177 Y CA -1.407 56.458 58.100 -0.391 0.000 1.065 177 Y CB 1.515 39.684 38.460 -0.485 0.000 1.288 177 Y HN 0.308 nan 8.280 nan 0.000 0.481 178 K N 1.175 121.374 120.400 -0.336 0.000 2.426 178 K HA 0.616 4.925 4.320 -0.018 0.000 0.251 178 K C -2.108 174.220 176.600 -0.454 0.000 0.941 178 K CA -0.706 55.345 56.287 -0.394 0.000 0.808 178 K CB 1.825 34.208 32.500 -0.195 0.000 1.265 178 K HN 0.667 nan 8.250 nan 0.000 0.432 179 F N 1.676 121.583 119.950 -0.072 0.000 2.436 179 F HA 0.406 4.921 4.527 -0.019 0.000 0.340 179 F C 0.165 175.923 175.800 -0.071 0.000 1.113 179 F CA -0.601 57.333 58.000 -0.111 0.000 1.022 179 F CB 1.706 40.589 39.000 -0.195 0.000 1.128 179 F HN 0.281 nan 8.300 nan 0.000 0.466 180 E N 1.703 121.977 120.200 0.124 0.000 2.314 180 E HA 0.574 4.913 4.350 -0.018 0.000 0.272 180 E C -1.531 175.003 176.600 -0.110 0.000 0.884 180 E CA -1.133 55.236 56.400 -0.053 0.000 0.753 180 E CB 3.330 32.967 29.700 -0.105 0.000 1.213 180 E HN 0.412 nan 8.360 nan 0.000 0.432 181 V N 1.991 121.710 119.914 -0.324 0.000 2.577 181 V HA 0.558 4.667 4.120 -0.018 0.000 0.303 181 V C -1.912 173.934 176.094 -0.413 0.000 1.042 181 V CA -0.370 61.651 62.300 -0.463 0.000 0.872 181 V CB 0.559 31.841 31.823 -0.902 0.000 0.998 181 V HN 0.582 nan 8.190 nan 0.000 0.423 182 Y N 3.345 123.547 120.300 -0.164 0.000 2.409 182 Y HA 0.771 5.309 4.550 -0.020 0.000 0.339 182 Y C 0.261 176.203 175.900 0.070 0.000 1.033 182 Y CA -0.634 57.476 58.100 0.016 0.000 1.094 182 Y CB 1.923 40.448 38.460 0.107 0.000 1.210 182 Y HN 0.814 nan 8.280 nan 0.000 0.456 183 E N 2.039 122.405 120.200 0.275 0.000 2.312 183 E HA 0.644 4.983 4.350 -0.018 0.000 0.267 183 E C -1.588 175.092 176.600 0.132 0.000 0.894 183 E CA -1.088 55.431 56.400 0.197 0.000 0.773 183 E CB 1.922 31.716 29.700 0.156 0.000 1.241 183 E HN 0.634 nan 8.360 nan 0.000 0.432 184 K N 1.379 121.803 120.400 0.039 0.000 2.551 184 K HA 0.419 4.728 4.320 -0.018 0.000 0.269 184 K C -1.772 174.847 176.600 0.031 0.000 0.949 184 K CA -0.744 55.449 56.287 -0.158 0.000 0.849 184 K CB 1.585 33.633 32.500 -0.752 0.000 1.411 184 K HN 0.355 nan 8.250 nan 0.000 0.432 185 N N 1.239 119.920 118.700 -0.032 0.000 2.581 185 N HA 0.236 4.965 4.740 -0.018 0.000 0.279 185 N C -1.942 173.539 175.510 -0.048 0.000 1.124 185 N CA -0.463 52.581 53.050 -0.010 0.000 0.833 185 N CB 1.141 39.586 38.487 -0.070 0.000 1.338 185 N HN 0.738 nan 8.380 nan 0.000 0.533 186 D N 0.000 120.378 120.400 -0.037 0.000 6.856 186 D HA 0.000 4.629 4.640 -0.018 0.000 0.175 186 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 186 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683