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 1loe_1_A 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 0.000 174.724 174.700 0.039 0.000 1.109 1 T CA 0.000 62.117 62.100 0.028 0.000 1.349 1 T CB 0.000 68.885 68.868 0.028 0.000 0.612 2 E N 1.168 121.396 120.200 0.047 0.000 2.275 2 E HA 0.686 5.037 4.350 0.002 0.000 0.270 2 E C -1.062 175.581 176.600 0.072 0.000 0.882 2 E CA -0.784 55.658 56.400 0.070 0.000 0.758 2 E CB 2.209 31.972 29.700 0.104 0.000 1.195 2 E HN 0.519 nan 8.360 nan 0.000 0.419 3 T N 1.356 115.953 114.554 0.073 0.000 2.909 3 T HA 0.571 4.922 4.350 0.002 0.000 0.299 3 T C -0.974 173.776 174.700 0.083 0.000 1.073 3 T CA -0.604 61.540 62.100 0.073 0.000 0.999 3 T CB 1.921 70.823 68.868 0.056 0.000 1.098 3 T HN 0.305 nan 8.240 nan 0.000 0.477 4 T N 2.113 116.719 114.554 0.087 0.000 2.971 4 T HA 0.703 5.054 4.350 0.002 0.000 0.304 4 T C -1.065 173.680 174.700 0.075 0.000 1.038 4 T CA -0.730 61.436 62.100 0.110 0.000 1.007 4 T CB 1.458 70.410 68.868 0.140 0.000 1.055 4 T HN 0.594 nan 8.240 nan 0.000 0.451 5 S N 2.249 117.997 115.700 0.081 0.000 2.556 5 S HA 0.938 5.410 4.470 0.002 0.000 0.271 5 S C -1.348 173.305 174.600 0.089 0.000 1.135 5 S CA -1.077 57.117 58.200 -0.011 0.000 0.858 5 S CB 1.599 64.784 63.200 -0.025 0.000 1.114 5 S HN 0.823 nan 8.310 nan 0.000 0.468 6 F N -1.267 118.601 119.950 -0.137 0.000 2.741 6 F HA 0.859 5.388 4.527 0.002 0.000 0.311 6 F C -1.053 174.689 175.800 -0.096 0.000 1.149 6 F CA -0.862 57.066 58.000 -0.120 0.000 0.930 6 F CB 1.037 39.902 39.000 -0.226 0.000 1.312 6 F HN 0.679 nan 8.300 nan 0.000 0.450 7 S N 1.287 117.064 115.700 0.128 0.000 2.546 7 S HA 0.831 5.302 4.470 0.002 0.000 0.272 7 S C -1.519 173.132 174.600 0.085 0.000 1.140 7 S CA -0.679 57.544 58.200 0.039 0.000 0.920 7 S CB 1.547 64.723 63.200 -0.040 0.000 1.083 7 S HN 0.826 nan 8.310 nan 0.000 0.476 8 I N 2.663 123.240 120.570 0.013 0.000 2.411 8 I HA 0.318 4.490 4.170 0.002 0.000 0.284 8 I C 0.737 176.687 176.117 -0.278 0.000 1.012 8 I CA -0.567 60.609 61.300 -0.206 0.000 1.119 8 I CB 2.013 39.777 38.000 -0.394 0.000 1.261 8 I HN 0.767 nan 8.210 nan 0.000 0.448 9 T N 4.406 118.847 114.554 -0.187 0.000 3.014 9 T HA 0.131 4.483 4.350 0.002 0.000 0.263 9 T C 0.424 175.051 174.700 -0.123 0.000 1.078 9 T CA 1.085 63.118 62.100 -0.112 0.000 1.135 9 T CB 0.038 68.873 68.868 -0.055 0.000 0.895 9 T HN 0.444 nan 8.240 nan 0.000 0.480 10 K N 0.445 120.726 120.400 -0.199 0.000 2.550 10 K HA 0.379 4.700 4.320 0.002 0.000 0.252 10 K C -1.804 174.698 176.600 -0.164 0.000 0.943 10 K CA -0.592 55.651 56.287 -0.074 0.000 0.806 10 K CB 1.811 34.313 32.500 0.004 0.000 1.289 10 K HN -0.027 nan 8.250 nan 0.000 0.435 11 F N 1.043 121.033 119.950 0.066 0.000 2.404 11 F HA 0.379 4.908 4.527 0.002 0.000 0.345 11 F C 1.304 177.139 175.800 0.058 0.000 1.110 11 F CA -0.069 57.977 58.000 0.076 0.000 1.130 11 F CB 1.291 40.342 39.000 0.086 0.000 1.129 11 F HN 0.593 nan 8.300 nan 0.000 0.500 12 G N 2.880 111.796 108.800 0.194 0.000 2.502 12 G HA2 0.369 4.331 3.960 0.002 0.000 0.305 12 G HA3 0.369 4.331 3.960 0.002 0.000 0.305 12 G C -1.727 173.253 174.900 0.134 0.000 1.190 12 G CA -1.349 43.828 45.100 0.128 0.000 0.933 12 G HN 0.421 nan 8.290 nan 0.000 0.503 13 P HA -0.094 nan 4.420 nan 0.000 0.218 13 P C 0.057 177.399 177.300 0.070 0.000 1.148 13 P CA 1.285 64.427 63.100 0.071 0.000 0.822 13 P CB 0.420 32.152 31.700 0.053 0.000 0.784 14 D N -0.209 120.243 120.400 0.086 0.000 2.404 14 D HA 0.158 4.799 4.640 0.002 0.000 0.267 14 D C -0.607 175.776 176.300 0.138 0.000 1.194 14 D CA -0.482 53.575 54.000 0.095 0.000 0.910 14 D CB -0.009 40.830 40.800 0.065 0.000 1.090 14 D HN -0.273 nan 8.370 nan 0.000 0.511 15 Q N 2.060 121.995 119.800 0.226 0.000 2.681 15 Q HA 0.175 4.516 4.340 0.002 0.000 0.222 15 Q C 0.721 176.851 176.000 0.217 0.000 1.258 15 Q CA 0.108 56.063 55.803 0.253 0.000 1.014 15 Q CB 0.538 29.521 28.738 0.408 0.000 1.384 15 Q HN 0.428 nan 8.270 nan 0.000 0.570 16 Q N 0.944 120.812 119.800 0.114 0.000 2.436 16 Q HA -0.085 4.256 4.340 0.002 0.000 0.209 16 Q C 0.467 176.444 176.000 -0.037 0.000 0.965 16 Q CA 0.879 56.715 55.803 0.055 0.000 0.910 16 Q CB 0.288 29.043 28.738 0.028 0.000 0.980 16 Q HN 0.637 nan 8.270 nan 0.000 0.491 17 N N -0.162 118.499 118.700 -0.065 0.000 2.370 17 N HA 0.022 4.763 4.740 0.002 0.000 0.198 17 N C -0.398 174.942 175.510 -0.284 0.000 1.156 17 N CA 0.157 53.081 53.050 -0.209 0.000 0.839 17 N CB 0.206 38.594 38.487 -0.165 0.000 0.989 17 N HN 0.017 nan 8.380 nan 0.000 0.468 18 L N 0.737 121.829 121.223 -0.218 0.000 2.342 18 L HA 0.555 4.896 4.340 0.002 0.000 0.271 18 L C -0.272 176.271 176.870 -0.545 0.000 1.008 18 L CA -1.034 53.571 54.840 -0.391 0.000 0.818 18 L CB 1.950 43.763 42.059 -0.411 0.000 1.296 18 L HN 0.008 nan 8.230 nan 0.000 0.427 19 I N 2.730 122.968 120.570 -0.553 0.000 2.359 19 I HA 0.347 4.518 4.170 0.002 0.000 0.294 19 I C -0.911 174.848 176.117 -0.597 0.000 0.987 19 I CA -0.370 60.681 61.300 -0.415 0.000 1.225 19 I CB 0.997 38.858 38.000 -0.233 0.000 1.366 19 I HN 0.311 nan 8.210 nan 0.000 0.466 20 F N 4.176 124.129 119.950 0.005 0.000 2.458 20 F HA 0.548 5.076 4.527 0.002 0.000 0.330 20 F C 0.198 176.008 175.800 0.017 0.000 1.082 20 F CA -0.522 57.492 58.000 0.023 0.000 0.995 20 F CB 1.351 40.378 39.000 0.044 0.000 1.170 20 F HN 0.347 nan 8.300 nan 0.000 0.478 21 Q N 0.815 120.728 119.800 0.188 0.000 2.389 21 Q HA 0.575 4.917 4.340 0.002 0.000 0.277 21 Q C 0.328 176.395 176.000 0.111 0.000 1.082 21 Q CA -0.551 55.316 55.803 0.107 0.000 0.810 21 Q CB 2.679 31.447 28.738 0.051 0.000 1.374 21 Q HN 0.915 nan 8.270 nan 0.000 0.422 22 G N 2.151 110.993 108.800 0.070 0.000 2.583 22 G HA2 -0.337 3.624 3.960 0.002 0.000 0.292 22 G HA3 -0.337 3.624 3.960 0.002 0.000 0.292 22 G C -0.003 174.941 174.900 0.074 0.000 1.203 22 G CA 0.556 45.690 45.100 0.057 0.000 0.987 22 G HN 0.721 nan 8.290 nan 0.000 0.554 23 D N 2.021 122.471 120.400 0.084 0.000 2.340 23 D HA 0.354 4.996 4.640 0.002 0.000 0.220 23 D C 1.483 177.899 176.300 0.192 0.000 1.039 23 D CA 0.962 55.017 54.000 0.093 0.000 0.866 23 D CB -0.423 40.430 40.800 0.089 0.000 0.913 23 D HN 0.753 nan 8.370 nan 0.000 0.523 24 G N 0.692 109.624 108.800 0.220 0.000 2.340 24 G HA2 0.317 4.278 3.960 0.002 0.000 0.245 24 G HA3 0.317 4.278 3.960 0.002 0.000 0.245 24 G C -0.410 174.643 174.900 0.255 0.000 1.294 24 G CA 0.143 45.420 45.100 0.295 0.000 0.896 24 G HN 0.144 nan 8.290 nan 0.000 0.522 25 Y N -1.118 119.101 120.300 -0.136 0.000 2.853 25 Y HA 0.791 5.342 4.550 0.002 0.000 0.326 25 Y C -0.593 175.149 175.900 -0.262 0.000 1.384 25 Y CA -1.621 56.202 58.100 -0.461 0.000 1.077 25 Y CB 0.835 39.099 38.460 -0.328 0.000 1.395 25 Y HN 0.468 nan 8.280 nan 0.000 0.451 26 T N 1.150 115.492 114.554 -0.354 0.000 2.824 26 T HA 0.612 4.963 4.350 0.002 0.000 0.282 26 T C -1.488 173.076 174.700 -0.227 0.000 0.993 26 T CA -0.276 61.668 62.100 -0.260 0.000 0.967 26 T CB 0.957 69.805 68.868 -0.034 0.000 0.960 26 T HN 0.888 nan 8.240 nan 0.000 0.441 27 T N 4.658 119.064 114.554 -0.248 0.000 3.237 27 T HA 0.406 4.757 4.350 0.002 0.000 0.319 27 T C -1.249 173.420 174.700 -0.052 0.000 1.037 27 T CA -0.625 61.407 62.100 -0.113 0.000 1.048 27 T CB 0.493 69.267 68.868 -0.157 0.000 1.081 27 T HN 0.779 nan 8.240 nan 0.000 0.455 28 K N 4.313 124.720 120.400 0.012 0.000 4.361 28 K HA -0.194 4.127 4.320 0.002 0.000 0.294 28 K C 0.288 176.916 176.600 0.047 0.000 0.970 28 K CA 1.728 58.032 56.287 0.029 0.000 0.913 28 K CB -1.344 31.167 32.500 0.018 0.000 1.583 28 K HN 1.076 nan 8.250 nan 0.000 0.438 29 E N -1.202 119.048 120.200 0.083 0.000 3.760 29 E HA -0.253 4.099 4.350 0.002 0.000 0.317 29 E C -0.494 176.241 176.600 0.224 0.000 0.730 29 E CA 2.286 58.766 56.400 0.133 0.000 1.106 29 E CB -0.322 29.435 29.700 0.095 0.000 1.574 29 E HN 0.777 nan 8.360 nan 0.000 0.451 30 R N -0.348 120.227 120.500 0.125 0.000 2.803 30 R HA 0.572 4.913 4.340 0.002 0.000 0.276 30 R C -1.051 175.129 176.300 -0.199 0.000 0.978 30 R CA -1.137 54.987 56.100 0.041 0.000 0.939 30 R CB 1.345 31.627 30.300 -0.031 0.000 1.179 30 R HN -0.001 nan 8.270 nan 0.000 0.472 31 L N 1.849 122.754 121.223 -0.530 0.000 2.265 31 L HA 0.358 4.700 4.340 0.002 0.000 0.288 31 L C -0.456 176.211 176.870 -0.339 0.000 1.058 31 L CA 0.328 54.811 54.840 -0.594 0.000 0.809 31 L CB 1.370 42.783 42.059 -1.077 0.000 1.179 31 L HN 0.739 nan 8.230 nan 0.000 0.429 32 T N 2.915 117.268 114.554 -0.335 0.000 2.791 32 T HA 0.426 4.777 4.350 0.002 0.000 0.288 32 T C 1.057 175.701 174.700 -0.093 0.000 0.999 32 T CA -0.678 61.278 62.100 -0.241 0.000 0.952 32 T CB 0.744 69.387 68.868 -0.375 0.000 0.938 32 T HN 0.611 nan 8.240 nan 0.000 0.444 33 L N 2.463 123.698 121.223 0.019 0.000 2.127 33 L HA 0.236 4.577 4.340 0.002 0.000 0.203 33 L C 1.369 178.317 176.870 0.130 0.000 1.080 33 L CA 0.615 55.523 54.840 0.115 0.000 0.768 33 L CB -0.044 42.122 42.059 0.179 0.000 0.924 33 L HN 0.652 nan 8.230 nan 0.000 0.444 34 T N -0.280 114.339 114.554 0.110 0.000 2.912 34 T HA 0.326 4.677 4.350 0.002 0.000 0.299 34 T C -0.541 174.220 174.700 0.102 0.000 1.052 34 T CA -0.747 61.423 62.100 0.117 0.000 0.996 34 T CB 2.132 71.072 68.868 0.120 0.000 1.070 34 T HN -0.085 nan 8.240 nan 0.000 0.465 35 K N 1.279 121.750 120.400 0.118 0.000 2.090 35 K HA 0.564 4.885 4.320 0.002 0.000 0.250 35 K C 0.186 176.831 176.600 0.074 0.000 1.004 35 K CA -0.606 55.743 56.287 0.103 0.000 0.919 35 K CB 0.992 33.560 32.500 0.113 0.000 1.045 35 K HN 0.631 nan 8.250 nan 0.000 0.471 36 A N 2.035 124.891 122.820 0.060 0.000 3.052 36 A HA 0.236 4.557 4.320 0.002 0.000 0.266 36 A C -0.276 177.335 177.584 0.044 0.000 1.855 36 A CA -0.135 51.932 52.037 0.051 0.000 1.473 36 A CB -0.565 18.460 19.000 0.042 0.000 1.038 36 A HN 0.290 nan 8.150 nan 0.000 0.619 37 V N 2.383 122.325 119.914 0.046 0.000 2.876 37 V HA 0.434 4.555 4.120 0.002 0.000 0.312 37 V C 0.285 176.398 176.094 0.032 0.000 1.085 37 V CA -1.057 61.264 62.300 0.036 0.000 0.945 37 V CB 2.285 34.130 31.823 0.036 0.000 1.017 37 V HN 0.937 nan 8.190 nan 0.000 0.428 38 R N 2.137 122.650 120.500 0.021 0.000 2.582 38 R HA 0.409 4.750 4.340 0.002 0.000 0.271 38 R C 0.058 176.366 176.300 0.014 0.000 1.078 38 R CA -0.035 56.073 56.100 0.013 0.000 1.127 38 R CB -0.065 30.239 30.300 0.006 0.000 1.038 38 R HN 0.784 nan 8.270 nan 0.000 0.500 39 N N -0.356 118.349 118.700 0.009 0.000 2.714 39 N HA -0.222 4.519 4.740 0.002 0.000 0.253 39 N C -1.056 174.468 175.510 0.023 0.000 1.024 39 N CA 1.321 54.378 53.050 0.012 0.000 0.726 39 N CB -0.919 37.573 38.487 0.008 0.000 0.908 39 N HN 0.919 nan 8.380 nan 0.000 0.542 40 T N -3.982 110.593 114.554 0.034 0.000 2.927 40 T HA 0.830 5.181 4.350 0.002 0.000 0.286 40 T C -0.128 174.603 174.700 0.051 0.000 1.040 40 T CA -0.836 61.288 62.100 0.040 0.000 1.010 40 T CB 2.501 71.398 68.868 0.048 0.000 1.177 40 T HN -0.074 nan 8.240 nan 0.000 0.546 41 V N -0.252 119.692 119.914 0.050 0.000 2.841 41 V HA 0.862 4.983 4.120 0.002 0.000 0.310 41 V C 0.143 176.277 176.094 0.067 0.000 1.090 41 V CA -0.590 61.740 62.300 0.051 0.000 0.930 41 V CB 1.966 33.803 31.823 0.023 0.000 1.014 41 V HN 1.435 nan 8.190 nan 0.000 0.425 42 G N 3.311 112.161 108.800 0.084 0.000 2.731 42 G HA2 0.783 4.745 3.960 0.002 0.000 0.298 42 G HA3 0.783 4.745 3.960 0.002 0.000 0.298 42 G C -1.396 173.571 174.900 0.112 0.000 1.424 42 G CA -0.764 44.404 45.100 0.113 0.000 1.029 42 G HN 0.596 nan 8.290 nan 0.000 0.518 43 R N -0.021 120.552 120.500 0.122 0.000 2.774 43 R HA 0.844 5.186 4.340 0.002 0.000 0.272 43 R C -1.147 175.226 176.300 0.122 0.000 1.000 43 R CA -1.049 55.126 56.100 0.125 0.000 0.906 43 R CB 2.646 33.004 30.300 0.096 0.000 1.227 43 R HN 0.851 nan 8.270 nan 0.000 0.468 44 A N 2.346 125.205 122.820 0.064 0.000 2.459 44 A HA 0.657 4.978 4.320 0.002 0.000 0.296 44 A C -1.208 176.296 177.584 -0.133 0.000 1.039 44 A CA -0.687 51.294 52.037 -0.094 0.000 0.698 44 A CB 1.202 20.163 19.000 -0.065 0.000 1.261 44 A HN 0.525 nan 8.150 nan 0.000 0.405 45 L N 1.417 122.512 121.223 -0.213 0.000 2.341 45 L HA 0.483 4.825 4.340 0.002 0.000 0.267 45 L C -0.579 176.190 176.870 -0.167 0.000 1.009 45 L CA -1.040 53.683 54.840 -0.195 0.000 0.819 45 L CB 1.686 43.639 42.059 -0.176 0.000 1.323 45 L HN 0.785 nan 8.230 nan 0.000 0.425 46 Y N 0.657 120.799 120.300 -0.263 0.000 2.425 46 Y HA -0.023 4.528 4.550 0.002 0.000 0.331 46 Y C 1.486 177.225 175.900 -0.269 0.000 1.157 46 Y CA 0.545 58.449 58.100 -0.325 0.000 1.372 46 Y CB 1.454 39.706 38.460 -0.347 0.000 1.253 46 Y HN 0.693 nan 8.280 nan 0.000 0.536 47 S N 2.396 117.596 115.700 -0.834 0.000 2.368 47 S HA -0.189 4.282 4.470 0.002 0.000 0.226 47 S C 0.876 175.147 174.600 -0.549 0.000 1.044 47 S CA 1.448 59.244 58.200 -0.672 0.000 1.062 47 S CB -0.430 62.363 63.200 -0.679 0.000 0.931 47 S HN 0.708 nan 8.310 nan 0.000 0.440 48 S N 1.881 117.169 115.700 -0.686 0.000 2.528 48 S HA 0.357 4.828 4.470 0.002 0.000 0.277 48 S C -2.656 171.910 174.600 -0.057 0.000 1.297 48 S CA -1.725 56.338 58.200 -0.229 0.000 1.052 48 S CB 0.492 63.654 63.200 -0.062 0.000 0.917 48 S HN 0.080 nan 8.310 nan 0.000 0.492 49 P HA 0.154 nan 4.420 nan 0.000 0.265 49 P C -0.614 176.693 177.300 0.011 0.000 1.187 49 P CA 0.021 63.095 63.100 -0.042 0.000 0.766 49 P CB 0.090 31.743 31.700 -0.079 0.000 0.820 50 I N -1.575 119.006 120.570 0.018 0.000 2.569 50 I HA 0.421 4.592 4.170 0.002 0.000 0.296 50 I C -0.433 175.726 176.117 0.070 0.000 1.028 50 I CA -0.801 60.535 61.300 0.059 0.000 1.082 50 I CB 1.931 39.967 38.000 0.059 0.000 1.264 50 I HN 0.291 nan 8.210 nan 0.000 0.429 51 H N 5.381 124.450 119.070 -0.002 0.000 3.004 51 H HA 0.377 4.934 4.556 0.002 0.000 0.267 51 H C 0.438 175.779 175.328 0.022 0.000 1.165 51 H CA -0.205 55.832 56.048 -0.019 0.000 1.450 51 H CB 1.168 30.922 29.762 -0.012 0.000 1.488 51 H HN 0.808 nan 8.280 nan 0.000 0.478 52 I N 5.734 126.423 120.570 0.197 0.000 3.265 52 I HA 0.044 4.215 4.170 0.002 0.000 0.282 52 I C -0.211 176.068 176.117 0.270 0.000 1.207 52 I CA -0.011 61.401 61.300 0.188 0.000 1.449 52 I CB 0.282 38.369 38.000 0.146 0.000 1.121 52 I HN 0.562 nan 8.210 nan 0.000 0.442 53 W N -0.052 121.276 121.300 0.047 0.000 3.042 53 W HA 0.498 5.159 4.660 0.002 0.000 0.342 53 W C -2.023 174.458 176.519 -0.064 0.000 1.240 53 W CA -1.084 56.253 57.345 -0.013 0.000 1.166 53 W CB 0.487 29.968 29.460 0.036 0.000 1.469 53 W HN -0.195 nan 8.180 nan 0.000 0.579 54 D N 0.416 120.860 120.400 0.073 0.000 2.549 54 D HA 0.281 4.922 4.640 0.002 0.000 0.251 54 D C 1.098 177.456 176.300 0.097 0.000 1.153 54 D CA -0.247 53.712 54.000 -0.069 0.000 0.861 54 D CB 2.176 42.894 40.800 -0.137 0.000 1.207 54 D HN 0.376 nan 8.370 nan 0.000 0.543 55 S N 3.725 119.384 115.700 -0.068 0.000 2.419 55 S HA -0.217 4.255 4.470 0.002 0.000 0.233 55 S C 1.716 176.390 174.600 0.124 0.000 1.016 55 S CA 0.820 59.101 58.200 0.134 0.000 0.974 55 S CB -0.140 63.071 63.200 0.018 0.000 0.786 55 S HN 0.536 nan 8.310 nan 0.000 0.492 56 K N 1.032 121.472 120.400 0.066 0.000 1.985 56 K HA -0.070 4.252 4.320 0.002 0.000 0.210 56 K C 1.817 178.459 176.600 0.071 0.000 1.047 56 K CA 1.834 58.156 56.287 0.058 0.000 0.932 56 K CB -0.461 32.062 32.500 0.038 0.000 0.716 56 K HN 0.440 nan 8.250 nan 0.000 0.439 57 T N -1.005 113.593 114.554 0.072 0.000 3.067 57 T HA 0.094 4.445 4.350 0.002 0.000 0.257 57 T C 1.046 175.805 174.700 0.098 0.000 1.105 57 T CA 0.755 62.897 62.100 0.069 0.000 1.104 57 T CB 0.269 69.165 68.868 0.048 0.000 0.925 57 T HN 0.591 nan 8.240 nan 0.000 0.498 58 G N 2.050 110.946 108.800 0.160 0.000 2.184 58 G HA2 -0.269 3.692 3.960 0.002 0.000 0.264 58 G HA3 -0.269 3.692 3.960 0.002 0.000 0.264 58 G C 0.095 175.095 174.900 0.166 0.000 0.975 58 G CA -0.090 45.117 45.100 0.179 0.000 0.642 58 G HN 0.463 nan 8.290 nan 0.000 0.536 59 N N -0.123 118.664 118.700 0.147 0.000 2.508 59 N HA 0.490 5.231 4.740 0.002 0.000 0.264 59 N C 0.207 175.833 175.510 0.193 0.000 1.216 59 N CA 0.277 53.403 53.050 0.126 0.000 0.943 59 N CB 1.517 40.048 38.487 0.073 0.000 1.113 59 N HN 0.278 nan 8.380 nan 0.000 0.447 60 V N 0.228 120.253 119.914 0.186 0.000 2.823 60 V HA 0.680 4.802 4.120 0.002 0.000 0.312 60 V C 0.176 176.414 176.094 0.240 0.000 1.072 60 V CA -1.272 61.181 62.300 0.254 0.000 0.937 60 V CB 1.670 33.652 31.823 0.264 0.000 1.013 60 V HN 0.767 nan 8.190 nan 0.000 0.430 61 A N 3.059 126.041 122.820 0.270 0.000 2.371 61 A HA 0.495 4.816 4.320 0.002 0.000 0.257 61 A C 0.153 177.963 177.584 0.376 0.000 1.089 61 A CA -0.406 51.791 52.037 0.268 0.000 0.794 61 A CB 0.028 19.186 19.000 0.262 0.000 1.029 61 A HN 0.831 nan 8.150 nan 0.000 0.488 62 N N 0.563 119.420 118.700 0.261 0.000 2.499 62 N HA 0.618 5.359 4.740 0.002 0.000 0.281 62 N C -0.894 174.784 175.510 0.280 0.000 1.098 62 N CA 0.339 53.515 53.050 0.211 0.000 0.979 62 N CB 1.111 39.645 38.487 0.078 0.000 1.121 62 N HN 0.589 nan 8.380 nan 0.000 0.466 63 F N -1.226 118.837 119.950 0.188 0.000 2.662 63 F HA 0.751 5.279 4.527 0.002 0.000 0.312 63 F C -1.033 174.808 175.800 0.069 0.000 1.113 63 F CA -1.161 56.902 58.000 0.106 0.000 0.951 63 F CB 1.116 40.177 39.000 0.102 0.000 1.344 63 F HN 0.133 nan 8.300 nan 0.000 0.462 64 V N 0.605 120.668 119.914 0.248 0.000 2.888 64 V HA 0.784 4.905 4.120 0.002 0.000 0.309 64 V C -1.516 174.637 176.094 0.098 0.000 1.114 64 V CA 0.051 62.416 62.300 0.108 0.000 0.940 64 V CB 2.131 33.953 31.823 -0.001 0.000 1.021 64 V HN 1.250 nan 8.190 nan 0.000 0.426 65 T N 3.935 118.508 114.554 0.032 0.000 2.912 65 T HA 0.789 5.140 4.350 0.002 0.000 0.299 65 T C -0.844 173.802 174.700 -0.089 0.000 1.052 65 T CA 0.188 62.246 62.100 -0.069 0.000 0.996 65 T CB 1.500 70.264 68.868 -0.173 0.000 1.070 65 T HN 1.387 nan 8.240 nan 0.000 0.465 66 S N 3.047 118.707 115.700 -0.066 0.000 2.549 66 S HA 0.944 5.416 4.470 0.002 0.000 0.280 66 S C -1.169 173.450 174.600 0.032 0.000 1.109 66 S CA -0.842 57.273 58.200 -0.141 0.000 0.905 66 S CB 1.376 64.498 63.200 -0.130 0.000 1.081 66 S HN 0.821 nan 8.310 nan 0.000 0.477 67 F N -1.595 118.349 119.950 -0.010 0.000 2.668 67 F HA 0.838 5.367 4.527 0.002 0.000 0.309 67 F C -0.586 175.275 175.800 0.102 0.000 1.117 67 F CA -0.779 57.261 58.000 0.066 0.000 0.951 67 F CB 1.337 40.405 39.000 0.114 0.000 1.323 67 F HN 0.733 nan 8.300 nan 0.000 0.451 68 T N 0.793 115.527 114.554 0.299 0.000 2.841 68 T HA 0.813 5.164 4.350 0.002 0.000 0.283 68 T C -1.198 173.702 174.700 0.333 0.000 1.000 68 T CA -0.499 61.730 62.100 0.214 0.000 0.977 68 T CB 1.375 70.291 68.868 0.080 0.000 0.979 68 T HN 1.094 nan 8.240 nan 0.000 0.446 69 F N 1.678 121.625 119.950 -0.004 0.000 2.620 69 F HA 0.905 5.434 4.527 0.002 0.000 0.320 69 F C -1.942 173.784 175.800 -0.123 0.000 1.069 69 F CA -1.573 56.359 58.000 -0.113 0.000 0.953 69 F CB 1.095 39.892 39.000 -0.338 0.000 1.322 69 F HN 0.483 nan 8.300 nan 0.000 0.479 70 V N 2.771 122.540 119.914 -0.241 0.000 2.760 70 V HA 0.497 4.619 4.120 0.002 0.000 0.309 70 V C -0.648 175.352 176.094 -0.157 0.000 1.077 70 V CA -0.736 61.410 62.300 -0.256 0.000 0.910 70 V CB 2.014 33.775 31.823 -0.102 0.000 1.008 70 V HN 0.767 nan 8.190 nan 0.000 0.424 71 I N 3.578 124.079 120.570 -0.115 0.000 2.406 71 I HA 0.457 4.628 4.170 0.002 0.000 0.290 71 I C -0.790 175.332 176.117 0.008 0.000 0.999 71 I CA -0.210 61.104 61.300 0.023 0.000 1.124 71 I CB 1.790 39.881 38.000 0.152 0.000 1.289 71 I HN 0.559 nan 8.210 nan 0.000 0.441 72 D N 6.672 127.083 120.400 0.018 0.000 2.408 72 D HA 0.461 5.102 4.640 0.002 0.000 0.261 72 D C -0.772 175.540 176.300 0.021 0.000 1.190 72 D CA -0.145 53.859 54.000 0.007 0.000 0.910 72 D CB 1.639 42.440 40.800 0.001 0.000 1.097 72 D HN 0.571 nan 8.370 nan 0.000 0.522 73 A N 3.850 126.680 122.820 0.017 0.000 2.293 73 A HA 0.559 4.880 4.320 0.002 0.000 0.302 73 A C -1.403 176.190 177.584 0.016 0.000 1.119 73 A CA -1.015 51.037 52.037 0.025 0.000 0.823 73 A CB 0.819 19.834 19.000 0.025 0.000 1.097 73 A HN 0.378 nan 8.150 nan 0.000 0.491 74 P HA -0.111 nan 4.420 nan 0.000 0.223 74 P C -0.222 177.093 177.300 0.025 0.000 1.144 74 P CA 1.608 64.725 63.100 0.027 0.000 0.783 74 P CB -0.261 31.460 31.700 0.036 0.000 0.771 75 N N -3.868 114.845 118.700 0.021 0.000 3.227 75 N HA 0.122 4.863 4.740 0.002 0.000 0.241 75 N C -0.072 175.407 175.510 -0.053 0.000 1.480 75 N CA -0.723 52.334 53.050 0.011 0.000 0.886 75 N CB -0.271 38.266 38.487 0.084 0.000 1.406 75 N HN -0.429 nan 8.380 nan 0.000 0.514 76 S N -1.167 114.422 115.700 -0.185 0.000 2.607 76 S HA 0.064 4.535 4.470 0.002 0.000 0.224 76 S C 0.137 174.434 174.600 -0.505 0.000 0.969 76 S CA 0.548 58.512 58.200 -0.392 0.000 0.927 76 S CB -0.641 62.218 63.200 -0.570 0.000 0.772 76 S HN 0.532 nan 8.310 nan 0.000 0.533 77 Y N 0.666 120.971 120.300 0.009 0.000 2.581 77 Y HA 0.324 4.875 4.550 0.002 0.000 0.271 77 Y C 0.549 176.485 175.900 0.061 0.000 1.100 77 Y CA -0.419 57.696 58.100 0.025 0.000 1.281 77 Y CB 0.061 38.533 38.460 0.020 0.000 1.237 77 Y HN 0.088 nan 8.280 nan 0.000 0.514 78 N N 1.476 120.298 118.700 0.203 0.000 2.918 78 N HA 0.309 5.050 4.740 0.002 0.000 0.247 78 N C -1.264 174.323 175.510 0.129 0.000 1.117 78 N CA 0.213 53.363 53.050 0.166 0.000 1.005 78 N CB 1.179 39.744 38.487 0.130 0.000 1.297 78 N HN -0.124 nan 8.380 nan 0.000 0.513 79 V N 0.356 120.369 119.914 0.164 0.000 2.577 79 V HA 0.911 5.032 4.120 0.002 0.000 0.303 79 V C -0.243 175.984 176.094 0.222 0.000 1.042 79 V CA -0.920 61.469 62.300 0.149 0.000 0.872 79 V CB 1.544 33.431 31.823 0.107 0.000 0.998 79 V HN 0.555 nan 8.190 nan 0.000 0.423 80 A N 2.606 125.521 122.820 0.159 0.000 2.612 80 A HA 0.704 5.025 4.320 0.002 0.000 0.293 80 A C -0.224 177.430 177.584 0.118 0.000 1.075 80 A CA -0.360 51.757 52.037 0.133 0.000 0.680 80 A CB 1.870 20.787 19.000 -0.139 0.000 1.279 80 A HN 0.663 nan 8.150 nan 0.000 0.411 81 D N -0.247 120.239 120.400 0.144 0.000 2.431 81 D HA 0.401 5.043 4.640 0.002 0.000 0.227 81 D C 0.840 177.314 176.300 0.290 0.000 1.030 81 D CA 1.769 55.889 54.000 0.201 0.000 0.897 81 D CB 1.251 42.138 40.800 0.144 0.000 1.058 81 D HN 1.237 nan 8.370 nan 0.000 0.500 82 G N 0.262 109.243 108.800 0.301 0.000 2.369 82 G HA2 0.235 4.196 3.960 0.002 0.000 0.293 82 G HA3 0.235 4.196 3.960 0.002 0.000 0.293 82 G C -2.071 173.082 174.900 0.422 0.000 1.301 82 G CA -0.780 44.555 45.100 0.392 0.000 0.913 82 G HN 0.071 nan 8.290 nan 0.000 0.540 83 F N -0.044 120.065 119.950 0.265 0.000 2.601 83 F HA 0.841 5.369 4.527 0.002 0.000 0.309 83 F C -0.557 175.394 175.800 0.252 0.000 1.089 83 F CA -0.403 57.716 58.000 0.199 0.000 0.940 83 F CB 2.511 41.605 39.000 0.157 0.000 1.273 83 F HN 0.680 nan 8.300 nan 0.000 0.450 84 T N 5.046 119.288 114.554 -0.521 0.000 2.900 84 T HA 0.473 4.824 4.350 0.002 0.000 0.295 84 T C -1.923 172.490 174.700 -0.478 0.000 1.044 84 T CA -0.353 61.562 62.100 -0.308 0.000 0.995 84 T CB 1.205 70.006 68.868 -0.111 0.000 1.072 84 T HN 0.485 nan 8.240 nan 0.000 0.473 85 F N 5.543 125.329 119.950 -0.272 0.000 2.436 85 F HA 0.741 5.270 4.527 0.003 0.000 0.340 85 F C -1.278 174.530 175.800 0.014 0.000 1.113 85 F CA -1.379 56.489 58.000 -0.221 0.000 1.022 85 F CB 0.468 39.406 39.000 -0.103 0.000 1.128 85 F HN 0.536 nan 8.300 nan 0.000 0.466 86 F N 4.798 124.113 119.950 -1.057 0.000 2.643 86 F HA 0.790 5.319 4.527 0.003 0.000 0.314 86 F C -1.930 173.408 175.800 -0.769 0.000 1.096 86 F CA -1.943 55.635 58.000 -0.704 0.000 0.953 86 F CB 1.139 39.871 39.000 -0.446 0.000 1.345 86 F HN 0.262 nan 8.300 nan 0.000 0.468 87 I N 2.244 122.598 120.570 -0.360 0.000 2.439 87 I HA 0.753 4.924 4.170 0.002 0.000 0.285 87 I C -0.456 175.617 176.117 -0.075 0.000 1.021 87 I CA -0.708 60.408 61.300 -0.307 0.000 1.091 87 I CB 1.432 39.313 38.000 -0.198 0.000 1.242 87 I HN 1.016 nan 8.210 nan 0.000 0.439 88 A N 7.632 130.418 122.820 -0.057 0.000 2.530 88 A HA 0.941 5.262 4.320 0.002 0.000 0.288 88 A C -2.718 174.854 177.584 -0.020 0.000 1.172 88 A CA -1.398 50.651 52.037 0.020 0.000 0.733 88 A CB 1.056 20.142 19.000 0.144 0.000 1.320 88 A HN 0.441 nan 8.150 nan 0.000 0.419 89 P HA 0.120 nan 4.420 nan 0.000 0.267 89 P C 1.059 178.334 177.300 -0.041 0.000 1.200 89 P CA -0.091 62.993 63.100 -0.026 0.000 0.772 89 P CB 0.420 32.106 31.700 -0.022 0.000 0.855 90 V N 1.424 121.306 119.914 -0.054 0.000 2.439 90 V HA -0.249 3.872 4.120 0.002 0.000 0.253 90 V C 1.480 177.538 176.094 -0.060 0.000 1.074 90 V CA 2.549 64.809 62.300 -0.066 0.000 1.076 90 V CB -1.287 30.491 31.823 -0.075 0.000 0.664 90 V HN 0.702 nan 8.190 nan 0.000 0.461 91 D N -1.356 119.014 120.400 -0.051 0.000 2.395 91 D HA 0.037 4.678 4.640 0.002 0.000 0.226 91 D C 0.795 177.070 176.300 -0.042 0.000 1.146 91 D CA -0.037 53.934 54.000 -0.048 0.000 0.830 91 D CB -0.488 40.284 40.800 -0.046 0.000 0.958 91 D HN 0.270 nan 8.370 nan 0.000 0.501 92 T N 0.575 115.110 114.554 -0.032 0.000 2.908 92 T HA 0.140 4.491 4.350 0.002 0.000 0.301 92 T C 0.075 174.754 174.700 -0.036 0.000 1.019 92 T CA -0.102 61.980 62.100 -0.029 0.000 1.152 92 T CB 0.270 69.153 68.868 0.026 0.000 0.966 92 T HN 0.449 nan 8.240 nan 0.000 0.540 93 K N 4.261 124.621 120.400 -0.066 0.000 2.295 93 K HA 0.738 5.059 4.320 0.002 0.000 0.239 93 K C -3.066 173.469 176.600 -0.108 0.000 0.991 93 K CA -2.408 53.839 56.287 -0.067 0.000 0.845 93 K CB 1.099 33.564 32.500 -0.059 0.000 1.197 93 K HN 0.198 nan 8.250 nan 0.000 0.441 94 P HA -0.037 nan 4.420 nan 0.000 0.264 94 P C -0.687 176.528 177.300 -0.142 0.000 1.183 94 P CA 0.045 63.064 63.100 -0.135 0.000 0.763 94 P CB 0.608 32.259 31.700 -0.082 0.000 0.807 95 Q N 0.933 120.621 119.800 -0.185 0.000 2.997 95 Q HA 0.297 4.638 4.340 0.002 0.000 0.195 95 Q C 0.200 176.123 176.000 -0.128 0.000 1.138 95 Q CA -0.147 55.555 55.803 -0.168 0.000 0.552 95 Q CB -0.578 28.028 28.738 -0.220 0.000 4.881 95 Q HN 0.288 nan 8.270 nan 0.000 0.330 96 T N 1.082 115.551 114.554 -0.141 0.000 2.918 96 T HA 0.367 4.719 4.350 0.002 0.000 0.302 96 T C 0.443 175.159 174.700 0.028 0.000 1.045 96 T CA 0.084 62.120 62.100 -0.108 0.000 1.114 96 T CB 0.626 69.288 68.868 -0.344 0.000 0.965 96 T HN 0.541 nan 8.240 nan 0.000 0.540 97 G N 0.613 109.451 108.800 0.062 0.000 2.531 97 G HA2 0.536 4.497 3.960 0.002 0.000 0.253 97 G HA3 0.536 4.497 3.960 0.002 0.000 0.253 97 G C 0.950 175.966 174.900 0.193 0.000 1.439 97 G CA -0.103 45.057 45.100 0.099 0.000 1.056 97 G HN 1.106 nan 8.290 nan 0.000 0.555 98 G N -0.484 108.397 108.800 0.135 0.000 2.672 98 G HA2 -0.079 3.882 3.960 0.002 0.000 0.324 98 G HA3 -0.079 3.882 3.960 0.002 0.000 0.324 98 G C 1.634 176.641 174.900 0.177 0.000 1.286 98 G CA 1.353 46.528 45.100 0.125 0.000 1.004 98 G HN 1.813 nan 8.290 nan 0.000 0.548 99 G N -1.309 107.617 108.800 0.210 0.000 2.499 99 G HA2 -0.043 3.918 3.960 0.002 0.000 0.221 99 G HA3 -0.043 3.918 3.960 0.002 0.000 0.221 99 G C 1.406 176.398 174.900 0.152 0.000 1.109 99 G CA 1.722 46.982 45.100 0.267 0.000 0.749 99 G HN 0.667 nan 8.290 nan 0.000 0.568 100 Y N -0.321 120.101 120.300 0.204 0.000 2.490 100 Y HA 0.362 4.913 4.550 0.002 0.000 0.281 100 Y C 1.493 177.434 175.900 0.068 0.000 1.174 100 Y CA -0.384 57.764 58.100 0.078 0.000 1.295 100 Y CB 0.084 38.551 38.460 0.012 0.000 1.062 100 Y HN -0.009 nan 8.280 nan 0.000 0.522 101 L N -0.366 120.971 121.223 0.189 0.000 4.179 101 L HA -0.370 3.972 4.340 0.002 0.000 0.418 101 L C 1.498 178.362 176.870 -0.011 0.000 1.168 101 L CA 0.754 55.656 54.840 0.103 0.000 0.972 101 L CB -2.040 40.083 42.059 0.106 0.000 2.005 101 L HN 0.541 nan 8.230 nan 0.000 0.935 102 G N -1.121 107.668 108.800 -0.018 0.000 2.189 102 G HA2 -0.340 3.621 3.960 0.002 0.000 0.267 102 G HA3 -0.340 3.621 3.960 0.002 0.000 0.267 102 G C 0.609 175.309 174.900 -0.335 0.000 0.975 102 G CA 0.920 45.937 45.100 -0.138 0.000 0.644 102 G HN 1.003 nan 8.290 nan 0.000 0.537 103 V N -4.858 114.811 119.914 -0.408 0.000 3.539 103 V HA 0.723 4.844 4.120 0.002 0.000 0.262 103 V C 0.889 176.472 176.094 -0.852 0.000 1.381 103 V CA 0.384 62.209 62.300 -0.792 0.000 1.060 103 V CB -0.260 30.893 31.823 -1.116 0.000 0.842 103 V HN 0.246 nan 8.190 nan 0.000 0.445 104 F N 0.623 120.507 119.950 -0.110 0.000 2.679 104 F HA 0.643 5.171 4.527 0.002 0.000 0.341 104 F C 1.065 176.768 175.800 -0.162 0.000 1.095 104 F CA -0.964 56.975 58.000 -0.101 0.000 1.004 104 F CB 1.162 40.124 39.000 -0.063 0.000 1.388 104 F HN -0.262 nan 8.300 nan 0.000 0.505 105 N N -0.920 117.771 118.700 -0.014 0.000 2.113 105 N HA 0.106 4.848 4.740 0.002 0.000 0.223 105 N C -0.900 174.386 175.510 -0.375 0.000 1.310 105 N CA 0.276 53.101 53.050 -0.375 0.000 0.896 105 N CB 1.286 39.635 38.487 -0.232 0.000 1.097 105 N HN 0.533 nan 8.380 nan 0.000 0.507 106 S N -0.298 115.362 115.700 -0.066 0.000 2.615 106 S HA 0.286 4.758 4.470 0.002 0.000 0.269 106 S C 0.350 174.925 174.600 -0.042 0.000 1.161 106 S CA -0.803 57.414 58.200 0.029 0.000 0.817 106 S CB 2.309 65.499 63.200 -0.018 0.000 1.131 106 S HN 0.129 nan 8.310 nan 0.000 0.467 107 K N -0.216 120.156 120.400 -0.047 0.000 2.361 107 K HA 0.124 4.445 4.320 0.002 0.000 0.196 107 K C -0.653 175.925 176.600 -0.035 0.000 1.039 107 K CA 0.309 56.528 56.287 -0.113 0.000 1.001 107 K CB -0.269 32.268 32.500 0.061 0.000 0.795 107 K HN 0.604 nan 8.250 nan 0.000 0.495 108 D N 1.357 121.761 120.400 0.007 0.000 2.304 108 D HA -0.039 4.602 4.640 0.002 0.000 0.247 108 D C -0.699 175.618 176.300 0.029 0.000 1.089 108 D CA -0.288 53.737 54.000 0.042 0.000 0.910 108 D CB 0.556 41.388 40.800 0.052 0.000 1.199 108 D HN 0.070 nan 8.370 nan 0.000 0.426 109 Y N 1.423 121.701 120.300 -0.036 0.000 2.721 109 Y HA -0.025 4.526 4.550 0.001 0.000 0.329 109 Y C 0.029 175.921 175.900 -0.013 0.000 1.211 109 Y CA 0.547 58.627 58.100 -0.034 0.000 1.512 109 Y CB 0.412 38.858 38.460 -0.025 0.000 1.249 109 Y HN 0.171 nan 8.280 nan 0.000 0.549 110 D N 5.318 125.402 120.400 -0.526 0.000 2.421 110 D HA 0.138 4.780 4.640 0.002 0.000 0.254 110 D C 0.317 176.372 176.300 -0.409 0.000 1.238 110 D CA -0.708 53.113 54.000 -0.298 0.000 0.919 110 D CB 0.926 41.629 40.800 -0.160 0.000 1.152 110 D HN 0.675 nan 8.370 nan 0.000 0.552 111 K N 0.927 121.189 120.400 -0.229 0.000 2.209 111 K HA -0.086 4.235 4.320 0.002 0.000 0.204 111 K C 1.147 177.712 176.600 -0.058 0.000 1.048 111 K CA 1.161 57.392 56.287 -0.093 0.000 0.940 111 K CB -0.216 32.351 32.500 0.112 0.000 0.729 111 K HN 0.157 nan 8.250 nan 0.000 0.451 112 T N 0.527 115.048 114.554 -0.054 0.000 3.007 112 T HA -0.110 4.241 4.350 0.002 0.000 0.270 112 T C 1.854 176.528 174.700 -0.044 0.000 1.107 112 T CA 1.259 63.339 62.100 -0.034 0.000 1.118 112 T CB -0.201 68.648 68.868 -0.031 0.000 0.889 112 T HN 0.442 nan 8.240 nan 0.000 0.506 113 S N 0.968 116.629 115.700 -0.066 0.000 2.368 113 S HA -0.143 4.328 4.470 0.002 0.000 0.224 113 S C 1.152 175.734 174.600 -0.030 0.000 1.029 113 S CA 1.106 59.278 58.200 -0.046 0.000 0.988 113 S CB -0.336 62.863 63.200 -0.002 0.000 0.838 113 S HN 0.575 nan 8.310 nan 0.000 0.462 114 Q N 0.594 120.387 119.800 -0.011 0.000 2.435 114 Q HA -0.136 4.205 4.340 0.002 0.000 0.286 114 Q C -0.804 175.211 176.000 0.025 0.000 1.229 114 Q CA 0.853 56.670 55.803 0.022 0.000 0.884 114 Q CB -2.150 26.606 28.738 0.029 0.000 1.245 114 Q HN 0.449 nan 8.270 nan 0.000 0.488 115 T N -0.225 114.349 114.554 0.034 0.000 2.824 115 T HA 0.606 4.957 4.350 0.002 0.000 0.282 115 T C -0.376 174.408 174.700 0.139 0.000 0.993 115 T CA -0.575 61.540 62.100 0.024 0.000 0.967 115 T CB 2.136 70.900 68.868 -0.173 0.000 0.960 115 T HN 0.016 nan 8.240 nan 0.000 0.441 116 V N 2.360 122.346 119.914 0.121 0.000 2.495 116 V HA 0.884 5.006 4.120 0.002 0.000 0.298 116 V C -0.261 175.938 176.094 0.176 0.000 1.031 116 V CA -0.630 61.774 62.300 0.174 0.000 0.871 116 V CB 1.559 33.455 31.823 0.122 0.000 0.988 116 V HN 1.115 nan 8.190 nan 0.000 0.432 117 A N 4.169 127.142 122.820 0.254 0.000 2.475 117 A HA 0.882 5.203 4.320 0.002 0.000 0.301 117 A C -1.279 176.417 177.584 0.186 0.000 1.059 117 A CA -0.567 51.595 52.037 0.209 0.000 0.710 117 A CB 2.107 21.230 19.000 0.206 0.000 1.288 117 A HN 0.604 nan 8.150 nan 0.000 0.408 118 V N 2.629 122.645 119.914 0.170 0.000 2.347 118 V HA 0.397 4.518 4.120 0.002 0.000 0.280 118 V C 0.007 176.037 176.094 -0.106 0.000 1.021 118 V CA -0.308 62.021 62.300 0.047 0.000 0.847 118 V CB 0.987 32.888 31.823 0.130 0.000 0.990 118 V HN 1.013 nan 8.190 nan 0.000 0.444 119 E N 4.200 124.276 120.200 -0.206 0.000 2.212 119 E HA 0.696 5.047 4.350 0.002 0.000 0.270 119 E C -1.589 174.709 176.600 -0.503 0.000 0.956 119 E CA -0.758 55.531 56.400 -0.185 0.000 0.825 119 E CB 1.818 31.528 29.700 0.016 0.000 1.167 119 E HN 0.409 nan 8.360 nan 0.000 0.400 120 F N 1.282 121.251 119.950 0.033 0.000 2.552 120 F HA 0.231 4.759 4.527 0.002 0.000 0.369 120 F C -0.570 175.371 175.800 0.236 0.000 1.112 120 F CA -0.940 57.038 58.000 -0.036 0.000 1.129 120 F CB 1.398 40.381 39.000 -0.029 0.000 1.360 120 F HN 0.429 nan 8.300 nan 0.000 0.473 121 D N 1.608 122.163 120.400 0.260 0.000 2.280 121 D HA 0.214 4.855 4.640 0.002 0.000 0.236 121 D C 0.790 177.265 176.300 0.291 0.000 1.082 121 D CA -0.181 53.934 54.000 0.191 0.000 0.834 121 D CB 1.668 42.390 40.800 -0.130 0.000 1.100 121 D HN 0.522 nan 8.370 nan 0.000 0.486 122 T N 0.823 115.599 114.554 0.369 0.000 3.092 122 T HA 0.249 4.600 4.350 0.002 0.000 0.258 122 T C 0.231 175.118 174.700 0.313 0.000 1.031 122 T CA -0.474 61.811 62.100 0.308 0.000 0.925 122 T CB -0.279 68.769 68.868 0.300 0.000 1.036 122 T HN 0.238 nan 8.240 nan 0.000 0.544 123 F N 2.032 122.081 119.950 0.165 0.000 2.557 123 F HA 0.517 5.045 4.527 0.002 0.000 0.316 123 F C -1.300 174.614 175.800 0.191 0.000 1.141 123 F CA -2.158 55.936 58.000 0.157 0.000 0.922 123 F CB 1.468 40.538 39.000 0.118 0.000 1.194 123 F HN 0.117 nan 8.300 nan 0.000 0.443 124 Y N 5.872 125.837 120.300 -0.558 0.000 2.531 124 Y HA 0.347 4.898 4.550 0.003 0.000 0.347 124 Y C -1.002 174.592 175.900 -0.510 0.000 1.024 124 Y CA -0.678 57.197 58.100 -0.376 0.000 1.306 124 Y CB -0.041 38.222 38.460 -0.328 0.000 1.149 124 Y HN 0.545 nan 8.280 nan 0.000 0.527 125 N N 3.648 121.928 118.700 -0.701 0.000 2.446 125 N HA 0.164 4.905 4.740 0.002 0.000 0.265 125 N C 0.901 175.707 175.510 -1.172 0.000 0.975 125 N CA 0.004 52.529 53.050 -0.874 0.000 0.928 125 N CB 1.460 39.297 38.487 -1.084 0.000 1.160 125 N HN 0.678 nan 8.380 nan 0.000 0.495 126 T N -0.991 112.928 114.554 -1.058 0.000 2.788 126 T HA -0.207 4.144 4.350 0.002 0.000 0.268 126 T C 1.878 176.314 174.700 -0.440 0.000 1.044 126 T CA 1.023 62.649 62.100 -0.791 0.000 1.139 126 T CB -0.292 68.301 68.868 -0.458 0.000 0.867 126 T HN 0.451 nan 8.240 nan 0.000 0.454 127 A N 0.959 123.489 122.820 -0.484 0.000 2.024 127 A HA 0.049 4.370 4.320 0.002 0.000 0.220 127 A C 1.931 179.511 177.584 -0.007 0.000 1.164 127 A CA 1.537 53.440 52.037 -0.223 0.000 0.643 127 A CB -0.925 17.976 19.000 -0.165 0.000 0.806 127 A HN 1.039 nan 8.150 nan 0.000 0.451 128 W N -3.077 118.201 121.300 -0.036 0.000 1.868 128 W HA 0.414 5.075 4.660 0.001 0.000 0.203 128 W C -0.784 175.753 176.519 0.029 0.000 0.857 128 W CA -0.465 56.875 57.345 -0.008 0.000 0.992 128 W CB 0.027 29.467 29.460 -0.034 0.000 0.847 128 W HN -0.149 nan 8.180 nan 0.000 0.579 129 D N 2.563 122.998 120.400 0.059 0.000 2.383 129 D HA 0.238 4.879 4.640 0.002 0.000 0.248 129 D C -2.189 174.205 176.300 0.157 0.000 1.170 129 D CA -1.512 52.618 54.000 0.217 0.000 0.977 129 D CB 0.417 41.400 40.800 0.305 0.000 1.120 129 D HN -0.322 nan 8.370 nan 0.000 0.481 130 P HA -0.004 nan 4.420 nan 0.000 0.260 130 P C 0.452 177.693 177.300 -0.098 0.000 1.172 130 P CA 0.358 63.393 63.100 -0.109 0.000 0.760 130 P CB 0.455 31.997 31.700 -0.265 0.000 0.773 131 S N 2.654 118.316 115.700 -0.062 0.000 2.420 131 S HA -0.190 4.281 4.470 0.002 0.000 0.237 131 S C 1.577 176.028 174.600 -0.248 0.000 1.023 131 S CA 1.634 59.774 58.200 -0.100 0.000 0.991 131 S CB -0.805 62.370 63.200 -0.041 0.000 0.792 131 S HN 0.685 nan 8.310 nan 0.000 0.488 132 N N 1.517 120.085 118.700 -0.221 0.000 2.443 132 N HA -0.007 4.734 4.740 0.002 0.000 0.184 132 N C 1.214 176.510 175.510 -0.357 0.000 1.037 132 N CA 1.167 54.086 53.050 -0.219 0.000 0.896 132 N CB -1.090 37.320 38.487 -0.127 0.000 0.959 132 N HN 0.423 nan 8.380 nan 0.000 0.442 133 G N -0.855 107.547 108.800 -0.663 0.000 2.168 133 G HA2 -0.286 3.675 3.960 0.002 0.000 0.263 133 G HA3 -0.286 3.675 3.960 0.002 0.000 0.263 133 G C -0.538 174.159 174.900 -0.337 0.000 0.977 133 G CA 0.443 44.955 45.100 -0.980 0.000 0.659 133 G HN 0.499 nan 8.290 nan 0.000 0.533 134 D N -0.140 120.171 120.400 -0.149 0.000 2.339 134 D HA 0.474 5.116 4.640 0.002 0.000 0.245 134 D C 1.097 177.535 176.300 0.231 0.000 1.115 134 D CA -0.411 53.601 54.000 0.020 0.000 0.917 134 D CB 0.539 41.362 40.800 0.038 0.000 1.192 134 D HN 0.167 nan 8.370 nan 0.000 0.428 135 R N 1.330 121.947 120.500 0.195 0.000 2.623 135 R HA 0.165 4.506 4.340 0.002 0.000 0.271 135 R C 0.009 176.619 176.300 0.517 0.000 1.043 135 R CA 0.378 56.630 56.100 0.253 0.000 1.083 135 R CB 0.145 30.429 30.300 -0.027 0.000 0.974 135 R HN 0.563 nan 8.270 nan 0.000 0.436 136 H N 0.861 120.259 119.070 0.548 0.000 3.014 136 H HA 0.371 4.928 4.556 0.002 0.000 0.337 136 H C -0.819 174.689 175.328 0.301 0.000 1.320 136 H CA -0.948 55.369 56.048 0.448 0.000 1.128 136 H CB 0.697 30.602 29.762 0.238 0.000 1.862 136 H HN 0.365 nan 8.280 nan 0.000 0.536 137 I N 1.052 121.742 120.570 0.201 0.000 2.396 137 I HA 0.528 4.699 4.170 0.002 0.000 0.292 137 I C 0.746 176.871 176.117 0.013 0.000 0.999 137 I CA -0.077 61.135 61.300 -0.147 0.000 1.310 137 I CB 1.644 39.513 38.000 -0.218 0.000 1.404 137 I HN 0.762 nan 8.210 nan 0.000 0.496 138 G N 5.961 114.730 108.800 -0.052 0.000 2.619 138 G HA2 0.764 4.725 3.960 0.002 0.000 0.296 138 G HA3 0.764 4.725 3.960 0.002 0.000 0.296 138 G C -1.252 173.637 174.900 -0.018 0.000 1.334 138 G CA -0.545 44.579 45.100 0.041 0.000 0.934 138 G HN 0.441 nan 8.290 nan 0.000 0.476 139 I N 1.326 121.907 120.570 0.019 0.000 2.389 139 I HA 0.304 4.475 4.170 0.002 0.000 0.288 139 I C -1.179 174.962 176.117 0.040 0.000 0.999 139 I CA -0.768 60.555 61.300 0.039 0.000 1.129 139 I CB 2.074 40.104 38.000 0.051 0.000 1.288 139 I HN 0.219 nan 8.210 nan 0.000 0.444 140 D N 6.289 126.726 120.400 0.061 0.000 2.375 140 D HA 0.455 5.096 4.640 0.002 0.000 0.247 140 D C -0.643 175.702 176.300 0.076 0.000 1.061 140 D CA -0.198 53.798 54.000 -0.007 0.000 0.834 140 D CB 2.702 43.466 40.800 -0.060 0.000 1.247 140 D HN 0.248 nan 8.370 nan 0.000 0.489 141 V N 0.331 120.250 119.914 0.009 0.000 2.482 141 V HA 0.452 4.573 4.120 0.002 0.000 0.295 141 V C -0.169 175.924 176.094 -0.002 0.000 1.026 141 V CA -0.798 61.560 62.300 0.096 0.000 0.856 141 V CB 1.317 33.218 31.823 0.132 0.000 1.001 141 V HN 0.560 nan 8.190 nan 0.000 0.424 142 N N 2.026 120.760 118.700 0.057 0.000 2.725 142 N HA -0.183 4.558 4.740 0.002 0.000 0.249 142 N C -0.086 175.213 175.510 -0.352 0.000 1.103 142 N CA 1.624 54.595 53.050 -0.132 0.000 0.707 142 N CB -1.353 36.800 38.487 -0.557 0.000 1.043 142 N HN 1.391 nan 8.380 nan 0.000 0.553 143 S N -1.270 113.987 115.700 -0.739 0.000 2.608 143 S HA 0.380 4.851 4.470 0.002 0.000 0.285 143 S C 0.093 173.924 174.600 -1.281 0.000 1.108 143 S CA -0.699 57.043 58.200 -0.764 0.000 0.858 143 S CB 0.580 63.576 63.200 -0.339 0.000 1.077 143 S HN -0.010 nan 8.310 nan 0.000 0.450 144 I N 2.830 122.852 120.570 -0.913 0.000 3.251 144 I HA 0.342 4.513 4.170 0.002 0.000 0.277 144 I C 0.884 176.670 176.117 -0.550 0.000 1.268 144 I CA 0.728 61.553 61.300 -0.792 0.000 1.449 144 I CB -0.469 37.001 38.000 -0.883 0.000 1.083 144 I HN 0.600 nan 8.210 nan 0.000 0.464 145 K N 1.222 121.381 120.400 -0.401 0.000 2.292 145 K HA 0.208 4.529 4.320 0.002 0.000 0.290 145 K C 0.022 176.566 176.600 -0.093 0.000 1.083 145 K CA -0.108 56.113 56.287 -0.109 0.000 0.918 145 K CB 0.337 32.818 32.500 -0.033 0.000 1.089 145 K HN 0.104 nan 8.250 nan 0.000 0.473 146 S N 4.038 119.728 115.700 -0.016 0.000 2.568 146 S HA 0.013 4.484 4.470 0.002 0.000 0.282 146 S C 1.585 176.187 174.600 0.004 0.000 1.338 146 S CA -0.514 57.682 58.200 -0.006 0.000 1.045 146 S CB 0.429 63.664 63.200 0.059 0.000 0.873 146 S HN 0.718 nan 8.310 nan 0.000 0.516 147 I N -0.535 120.039 120.570 0.007 0.000 2.928 147 I HA 0.168 4.339 4.170 0.002 0.000 0.266 147 I C 0.707 176.834 176.117 0.018 0.000 1.234 147 I CA 0.705 62.014 61.300 0.016 0.000 1.483 147 I CB -0.136 37.879 38.000 0.025 0.000 1.097 147 I HN 0.511 nan 8.210 nan 0.000 0.455 148 N N 0.666 119.380 118.700 0.022 0.000 2.710 148 N HA 0.232 4.973 4.740 0.002 0.000 0.257 148 N C -1.239 174.289 175.510 0.029 0.000 1.140 148 N CA -0.082 52.980 53.050 0.020 0.000 0.953 148 N CB 2.118 40.617 38.487 0.020 0.000 1.664 148 N HN 0.204 nan 8.380 nan 0.000 0.497 149 T N -0.547 114.022 114.554 0.026 0.000 2.901 149 T HA 0.553 4.905 4.350 0.002 0.000 0.293 149 T C -0.886 173.850 174.700 0.060 0.000 1.084 149 T CA -0.787 61.344 62.100 0.051 0.000 1.008 149 T CB 2.559 71.421 68.868 -0.011 0.000 1.170 149 T HN 0.466 nan 8.240 nan 0.000 0.509 150 K N 0.814 121.279 120.400 0.108 0.000 2.482 150 K HA 0.537 4.858 4.320 0.002 0.000 0.251 150 K C -0.623 176.102 176.600 0.208 0.000 0.936 150 K CA -0.567 55.792 56.287 0.119 0.000 0.791 150 K CB 1.994 34.555 32.500 0.102 0.000 1.213 150 K HN 0.714 nan 8.250 nan 0.000 0.428 151 S N 2.609 118.424 115.700 0.191 0.000 2.560 151 S HA 0.135 4.606 4.470 0.002 0.000 0.284 151 S C -0.997 173.815 174.600 0.352 0.000 1.327 151 S CA -0.139 58.213 58.200 0.253 0.000 1.055 151 S CB 0.128 63.417 63.200 0.147 0.000 0.868 151 S HN 0.572 nan 8.310 nan 0.000 0.506 152 W N 1.963 123.362 121.300 0.165 0.000 3.129 152 W HA 0.644 5.305 4.660 0.002 0.000 0.333 152 W C -1.398 175.222 176.519 0.169 0.000 1.141 152 W CA -1.016 56.439 57.345 0.184 0.000 1.224 152 W CB 0.694 30.299 29.460 0.241 0.000 1.393 152 W HN 0.630 nan 8.180 nan 0.000 0.499 153 A N 7.073 129.882 122.820 -0.019 0.000 2.253 153 A HA 0.465 4.786 4.320 0.002 0.000 0.316 153 A C -0.745 176.484 177.584 -0.592 0.000 1.327 153 A CA -0.770 51.094 52.037 -0.287 0.000 0.917 153 A CB 0.443 19.385 19.000 -0.098 0.000 1.162 153 A HN 0.888 nan 8.150 nan 0.000 0.535 154 L N 2.740 123.423 121.223 -0.902 0.000 2.559 154 L HA 0.061 4.402 4.340 0.002 0.000 0.274 154 L C -0.176 176.452 176.870 -0.404 0.000 1.205 154 L CA 0.737 55.133 54.840 -0.740 0.000 0.907 154 L CB 0.461 42.132 42.059 -0.648 0.000 1.153 154 L HN 0.770 nan 8.230 nan 0.000 0.490 155 Q N 5.405 124.969 119.800 -0.394 0.000 2.431 155 Q HA 0.202 4.543 4.340 0.002 0.000 0.249 155 Q C -0.208 175.645 176.000 -0.245 0.000 1.025 155 Q CA -0.250 55.273 55.803 -0.467 0.000 0.835 155 Q CB 0.959 29.169 28.738 -0.880 0.000 1.207 155 Q HN 0.608 nan 8.270 nan 0.000 0.490 156 N N 1.226 119.813 118.700 -0.189 0.000 2.411 156 N HA -0.054 4.688 4.740 0.002 0.000 0.261 156 N C 0.847 176.305 175.510 -0.087 0.000 1.248 156 N CA 0.923 53.905 53.050 -0.114 0.000 0.885 156 N CB 0.263 38.680 38.487 -0.117 0.000 1.062 156 N HN 0.911 nan 8.380 nan 0.000 0.471 157 G N 2.163 110.931 108.800 -0.054 0.000 2.184 157 G HA2 -0.252 3.710 3.960 0.002 0.000 0.264 157 G HA3 -0.252 3.710 3.960 0.002 0.000 0.264 157 G C -0.122 174.752 174.900 -0.043 0.000 0.975 157 G CA 0.223 45.296 45.100 -0.044 0.000 0.642 157 G HN 0.527 nan 8.290 nan 0.000 0.536 158 K N 1.150 121.526 120.400 -0.040 0.000 2.098 158 K HA 0.461 4.782 4.320 0.002 0.000 0.258 158 K C 0.433 177.061 176.600 0.046 0.000 0.973 158 K CA -0.483 55.803 56.287 -0.002 0.000 0.898 158 K CB 1.077 33.547 32.500 -0.050 0.000 1.057 158 K HN 0.526 nan 8.250 nan 0.000 0.447 159 E N 0.797 121.015 120.200 0.031 0.000 2.289 159 E HA 0.345 4.697 4.350 0.002 0.000 0.278 159 E C -0.639 175.924 176.600 -0.063 0.000 1.032 159 E CA -0.483 55.886 56.400 -0.051 0.000 0.854 159 E CB 1.136 30.823 29.700 -0.022 0.000 1.046 159 E HN 0.502 nan 8.360 nan 0.000 0.409 160 A N 3.939 126.555 122.820 -0.339 0.000 2.318 160 A HA 0.404 4.725 4.320 0.002 0.000 0.324 160 A C -0.720 176.722 177.584 -0.237 0.000 1.170 160 A CA -0.976 50.748 52.037 -0.522 0.000 0.810 160 A CB 0.711 19.134 19.000 -0.961 0.000 1.198 160 A HN 0.531 nan 8.150 nan 0.000 0.484 161 N N 1.192 119.783 118.700 -0.181 0.000 2.425 161 N HA 0.504 5.245 4.740 0.002 0.000 0.268 161 N C -0.924 174.467 175.510 -0.198 0.000 0.991 161 N CA -0.148 52.822 53.050 -0.134 0.000 0.931 161 N CB 1.749 40.180 38.487 -0.094 0.000 1.130 161 N HN 0.314 nan 8.380 nan 0.000 0.493 162 V N 1.991 121.692 119.914 -0.354 0.000 2.628 162 V HA 0.534 4.655 4.120 0.002 0.000 0.306 162 V C -0.052 175.726 176.094 -0.528 0.000 1.045 162 V CA -0.783 61.220 62.300 -0.496 0.000 0.905 162 V CB 2.234 33.513 31.823 -0.906 0.000 0.997 162 V HN 0.262 nan 8.190 nan 0.000 0.436 163 V N 5.548 125.277 119.914 -0.309 0.000 2.588 163 V HA 0.584 4.706 4.120 0.002 0.000 0.304 163 V C -0.570 175.432 176.094 -0.153 0.000 1.042 163 V CA -0.399 61.766 62.300 -0.226 0.000 0.877 163 V CB 1.956 33.695 31.823 -0.139 0.000 0.996 163 V HN 0.701 nan 8.190 nan 0.000 0.425 164 I N 3.590 124.089 120.570 -0.118 0.000 2.498 164 I HA 0.841 5.012 4.170 0.002 0.000 0.290 164 I C -0.091 176.006 176.117 -0.032 0.000 1.032 164 I CA -0.467 60.812 61.300 -0.035 0.000 1.073 164 I CB 2.081 40.090 38.000 0.014 0.000 1.251 164 I HN 0.728 nan 8.210 nan 0.000 0.426 165 A N 5.649 128.423 122.820 -0.078 0.000 2.498 165 A HA 0.832 5.153 4.320 0.002 0.000 0.298 165 A C -1.823 175.602 177.584 -0.266 0.000 1.075 165 A CA -0.422 51.506 52.037 -0.181 0.000 0.714 165 A CB 1.665 20.587 19.000 -0.130 0.000 1.299 165 A HN 0.557 nan 8.150 nan 0.000 0.407 166 F N 2.137 121.664 119.950 -0.705 0.000 2.547 166 F HA 0.593 5.121 4.527 0.002 0.000 0.316 166 F C -0.591 174.987 175.800 -0.370 0.000 1.121 166 F CA -0.673 56.957 58.000 -0.616 0.000 0.911 166 F CB 1.868 40.248 39.000 -1.034 0.000 1.179 166 F HN 0.535 nan 8.300 nan 0.000 0.443 167 N N 4.424 122.591 118.700 -0.890 0.000 2.476 167 N HA 0.393 5.134 4.740 0.002 0.000 0.257 167 N C 0.288 175.293 175.510 -0.843 0.000 0.970 167 N CA 0.219 52.899 53.050 -0.618 0.000 0.938 167 N CB 1.796 40.042 38.487 -0.400 0.000 1.144 167 N HN 0.799 nan 8.380 nan 0.000 0.500 168 A N 3.673 126.226 122.820 -0.445 0.000 1.969 168 A HA -0.003 4.318 4.320 0.002 0.000 0.218 168 A C 1.995 179.484 177.584 -0.159 0.000 1.169 168 A CA 1.658 53.583 52.037 -0.188 0.000 0.635 168 A CB -0.643 18.416 19.000 0.097 0.000 0.810 168 A HN 0.724 nan 8.150 nan 0.000 0.445 169 A N -0.455 122.274 122.820 -0.151 0.000 1.978 169 A HA -0.074 4.248 4.320 0.002 0.000 0.220 169 A C 2.145 179.654 177.584 -0.126 0.000 1.170 169 A CA 2.387 54.360 52.037 -0.106 0.000 0.636 169 A CB -0.759 18.186 19.000 -0.091 0.000 0.810 169 A HN 0.857 nan 8.150 nan 0.000 0.448 170 T N -5.824 108.612 114.554 -0.196 0.000 3.043 170 T HA 0.170 4.522 4.350 0.002 0.000 0.272 170 T C 0.426 175.008 174.700 -0.197 0.000 0.990 170 T CA 0.330 62.331 62.100 -0.166 0.000 0.897 170 T CB -0.128 68.649 68.868 -0.151 0.000 1.111 170 T HN 0.366 nan 8.240 nan 0.000 0.529 171 N N 0.554 119.057 118.700 -0.329 0.000 2.708 171 N HA -0.126 4.615 4.740 0.002 0.000 0.249 171 N C -0.480 174.856 175.510 -0.289 0.000 1.097 171 N CA 0.529 53.372 53.050 -0.344 0.000 0.710 171 N CB -1.527 36.961 38.487 0.001 0.000 1.032 171 N HN 0.510 nan 8.380 nan 0.000 0.551 172 V N 1.233 120.910 119.914 -0.395 0.000 2.394 172 V HA 0.444 4.565 4.120 0.002 0.000 0.282 172 V C -0.022 175.954 176.094 -0.196 0.000 1.031 172 V CA -0.847 61.340 62.300 -0.189 0.000 0.881 172 V CB 1.619 33.355 31.823 -0.144 0.000 0.982 172 V HN 0.201 nan 8.190 nan 0.000 0.451 173 L N 6.888 128.132 121.223 0.035 0.000 2.276 173 L HA 0.618 4.959 4.340 0.002 0.000 0.286 173 L C 0.127 177.015 176.870 0.030 0.000 1.061 173 L CA 0.911 55.827 54.840 0.127 0.000 0.807 173 L CB 1.512 43.716 42.059 0.242 0.000 1.177 173 L HN 0.727 nan 8.230 nan 0.000 0.429 174 T N 4.833 119.382 114.554 -0.008 0.000 2.841 174 T HA 0.576 4.928 4.350 0.002 0.000 0.283 174 T C -1.108 173.587 174.700 -0.008 0.000 1.000 174 T CA -0.405 61.684 62.100 -0.019 0.000 0.977 174 T CB 1.694 70.531 68.868 -0.051 0.000 0.979 174 T HN 0.532 nan 8.240 nan 0.000 0.446 175 V N 2.301 122.214 119.914 -0.003 0.000 2.588 175 V HA 0.904 5.025 4.120 0.002 0.000 0.304 175 V C -0.783 175.305 176.094 -0.010 0.000 1.042 175 V CA -0.378 61.921 62.300 -0.001 0.000 0.877 175 V CB 1.948 33.777 31.823 0.010 0.000 0.996 175 V HN 0.858 nan 8.190 nan 0.000 0.425 176 S N 6.493 122.179 115.700 -0.023 0.000 2.557 176 S HA 0.796 5.267 4.470 0.002 0.000 0.291 176 S C -1.510 173.071 174.600 -0.033 0.000 1.116 176 S CA -0.627 57.559 58.200 -0.024 0.000 0.992 176 S CB 1.491 64.668 63.200 -0.039 0.000 1.028 176 S HN 1.332 nan 8.310 nan 0.000 0.484 177 L N 4.509 125.726 121.223 -0.011 0.000 2.381 177 L HA 0.789 5.130 4.340 0.002 0.000 0.274 177 L C -0.953 175.890 176.870 -0.045 0.000 0.988 177 L CA 0.198 55.014 54.840 -0.040 0.000 0.824 177 L CB 1.706 43.764 42.059 -0.001 0.000 1.263 177 L HN 0.717 nan 8.230 nan 0.000 0.410 178 T N 4.762 119.258 114.554 -0.097 0.000 2.841 178 T HA 0.449 4.801 4.350 0.002 0.000 0.285 178 T C -1.092 173.552 174.700 -0.094 0.000 0.991 178 T CA -0.081 61.992 62.100 -0.045 0.000 0.966 178 T CB 0.614 69.471 68.868 -0.017 0.000 0.962 178 T HN 0.299 nan 8.240 nan 0.000 0.438 179 Y N 4.743 125.075 120.300 0.053 0.000 2.425 179 Y HA 0.356 4.907 4.550 0.002 0.000 0.347 179 Y C -1.129 174.779 175.900 0.014 0.000 0.976 179 Y CA -1.877 56.238 58.100 0.025 0.000 1.190 179 Y CB 0.451 38.932 38.460 0.037 0.000 1.136 179 Y HN 0.476 nan 8.280 nan 0.000 0.517 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.146 63.100 0.077 0.000 0.800 180 P CB 0.000 31.725 31.700 0.041 0.000 0.726