REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lod_1_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 0.041 0.000 1.109 1 T CA 0.000 62.118 62.100 0.029 0.000 1.349 1 T CB 0.000 68.885 68.868 0.028 0.000 0.612 2 E N 1.001 121.231 120.200 0.050 0.000 2.263 2 E HA 0.634 4.985 4.350 0.001 0.000 0.268 2 E C -1.122 175.523 176.600 0.075 0.000 0.884 2 E CA -0.796 55.647 56.400 0.071 0.000 0.766 2 E CB 2.235 31.998 29.700 0.105 0.000 1.196 2 E HN 0.486 nan 8.360 nan 0.000 0.416 3 T N 1.518 116.116 114.554 0.073 0.000 2.893 3 T HA 0.550 4.901 4.350 0.001 0.000 0.291 3 T C -0.729 174.021 174.700 0.083 0.000 1.028 3 T CA -0.577 61.566 62.100 0.072 0.000 0.995 3 T CB 1.808 70.709 68.868 0.055 0.000 1.051 3 T HN 0.263 nan 8.240 nan 0.000 0.470 4 T N 2.394 117.000 114.554 0.087 0.000 2.881 4 T HA 0.687 5.038 4.350 0.001 0.000 0.290 4 T C -0.886 173.853 174.700 0.065 0.000 1.000 4 T CA -0.703 61.461 62.100 0.107 0.000 0.978 4 T CB 1.346 70.299 68.868 0.143 0.000 0.997 4 T HN 0.572 nan 8.240 nan 0.000 0.443 5 S N 2.474 118.214 115.700 0.067 0.000 2.546 5 S HA 0.920 5.390 4.470 0.001 0.000 0.274 5 S C -1.245 173.379 174.600 0.040 0.000 1.121 5 S CA -1.019 57.165 58.200 -0.027 0.000 0.887 5 S CB 1.428 64.614 63.200 -0.023 0.000 1.094 5 S HN 0.773 nan 8.310 nan 0.000 0.474 6 F N -1.146 118.712 119.950 -0.152 0.000 2.693 6 F HA 0.869 5.396 4.527 0.001 0.000 0.309 6 F C -0.953 174.778 175.800 -0.116 0.000 1.129 6 F CA -0.899 57.014 58.000 -0.146 0.000 0.948 6 F CB 1.004 39.838 39.000 -0.277 0.000 1.315 6 F HN 0.630 nan 8.300 nan 0.000 0.447 7 S N 1.207 116.964 115.700 0.095 0.000 2.546 7 S HA 0.860 5.331 4.470 0.001 0.000 0.274 7 S C -1.434 173.207 174.600 0.067 0.000 1.121 7 S CA -0.715 57.495 58.200 0.017 0.000 0.887 7 S CB 1.842 65.015 63.200 -0.044 0.000 1.094 7 S HN 0.823 nan 8.310 nan 0.000 0.474 8 I N 2.058 122.615 120.570 -0.021 0.000 2.517 8 I HA 0.273 4.444 4.170 0.001 0.000 0.280 8 I C 0.547 176.490 176.117 -0.290 0.000 1.061 8 I CA -0.441 60.726 61.300 -0.222 0.000 1.091 8 I CB 2.029 39.754 38.000 -0.458 0.000 1.205 8 I HN 0.768 nan 8.210 nan 0.000 0.459 9 T N 3.451 117.899 114.554 -0.177 0.000 3.055 9 T HA 0.061 4.411 4.350 0.001 0.000 0.265 9 T C 0.504 175.145 174.700 -0.098 0.000 1.111 9 T CA 1.232 63.270 62.100 -0.102 0.000 1.118 9 T CB -0.055 68.782 68.868 -0.051 0.000 0.909 9 T HN 0.356 nan 8.240 nan 0.000 0.501 10 K N 0.472 120.768 120.400 -0.173 0.000 2.616 10 K HA 0.359 4.680 4.320 0.001 0.000 0.255 10 K C -1.723 174.811 176.600 -0.109 0.000 0.995 10 K CA -0.482 55.778 56.287 -0.047 0.000 0.860 10 K CB 0.858 33.361 32.500 0.004 0.000 1.264 10 K HN -0.058 nan 8.250 nan 0.000 0.451 11 F N 1.129 121.128 119.950 0.082 0.000 2.382 11 F HA 0.614 5.142 4.527 0.002 0.000 0.331 11 F C 1.359 177.209 175.800 0.083 0.000 1.121 11 F CA 0.354 58.411 58.000 0.095 0.000 1.183 11 F CB 1.547 40.612 39.000 0.108 0.000 1.207 11 F HN 0.540 nan 8.300 nan 0.000 0.555 12 G N 0.794 109.752 108.800 0.263 0.000 3.015 12 G HA2 0.482 4.442 3.960 0.001 0.000 0.281 12 G HA3 0.482 4.442 3.960 0.001 0.000 0.281 12 G C -2.439 172.563 174.900 0.169 0.000 1.386 12 G CA -1.159 44.044 45.100 0.173 0.000 0.959 12 G HN 0.331 nan 8.290 nan 0.000 0.522 13 P HA 0.050 nan 4.420 nan 0.000 0.229 13 P C -0.197 177.153 177.300 0.084 0.000 1.160 13 P CA 1.013 64.170 63.100 0.095 0.000 0.777 13 P CB 0.528 32.267 31.700 0.066 0.000 0.814 14 D N 0.151 120.610 120.400 0.098 0.000 2.456 14 D HA 0.147 4.788 4.640 0.001 0.000 0.287 14 D C -0.557 175.828 176.300 0.141 0.000 1.186 14 D CA -0.415 53.643 54.000 0.096 0.000 0.916 14 D CB -0.085 40.753 40.800 0.063 0.000 1.029 14 D HN -0.296 nan 8.370 nan 0.000 0.498 15 Q N 1.804 121.743 119.800 0.231 0.000 2.673 15 Q HA 0.204 4.545 4.340 0.001 0.000 0.224 15 Q C 0.643 176.780 176.000 0.228 0.000 1.226 15 Q CA 0.010 55.969 55.803 0.261 0.000 1.019 15 Q CB 0.589 29.573 28.738 0.409 0.000 1.312 15 Q HN 0.417 nan 8.270 nan 0.000 0.566 16 Q N 0.658 120.533 119.800 0.126 0.000 2.488 16 Q HA -0.072 4.269 4.340 0.001 0.000 0.211 16 Q C 0.428 176.418 176.000 -0.017 0.000 0.967 16 Q CA 0.780 56.625 55.803 0.071 0.000 0.926 16 Q CB 0.343 29.105 28.738 0.039 0.000 0.992 16 Q HN 0.601 nan 8.270 nan 0.000 0.506 17 N N -0.371 118.299 118.700 -0.049 0.000 2.270 17 N HA 0.042 4.783 4.740 0.001 0.000 0.198 17 N C -0.466 174.883 175.510 -0.267 0.000 1.117 17 N CA 0.080 53.020 53.050 -0.183 0.000 0.845 17 N CB 0.326 38.738 38.487 -0.125 0.000 0.980 17 N HN 0.011 nan 8.380 nan 0.000 0.486 18 L N 0.866 121.962 121.223 -0.212 0.000 2.346 18 L HA 0.546 4.887 4.340 0.001 0.000 0.274 18 L C -0.260 176.331 176.870 -0.465 0.000 1.007 18 L CA -0.854 53.753 54.840 -0.389 0.000 0.818 18 L CB 2.028 43.781 42.059 -0.509 0.000 1.284 18 L HN -0.002 nan 8.230 nan 0.000 0.424 19 I N 2.898 123.197 120.570 -0.452 0.000 2.339 19 I HA 0.323 4.493 4.170 0.001 0.000 0.290 19 I C -0.830 175.071 176.117 -0.361 0.000 0.994 19 I CA -0.304 60.833 61.300 -0.271 0.000 1.191 19 I CB 0.829 38.728 38.000 -0.169 0.000 1.343 19 I HN 0.311 nan 8.210 nan 0.000 0.458 20 F N 4.771 124.719 119.950 -0.002 0.000 2.399 20 F HA 0.497 5.025 4.527 0.001 0.000 0.334 20 F C 0.393 176.201 175.800 0.012 0.000 1.097 20 F CA -0.332 57.677 58.000 0.014 0.000 1.076 20 F CB 1.117 40.138 39.000 0.034 0.000 1.162 20 F HN 0.376 nan 8.300 nan 0.000 0.495 21 Q N 0.907 120.817 119.800 0.184 0.000 2.423 21 Q HA 0.600 4.941 4.340 0.001 0.000 0.278 21 Q C 0.400 176.461 176.000 0.101 0.000 1.097 21 Q CA -0.536 55.329 55.803 0.105 0.000 0.809 21 Q CB 2.559 31.327 28.738 0.049 0.000 1.391 21 Q HN 0.892 nan 8.270 nan 0.000 0.428 22 G N 1.808 110.648 108.800 0.066 0.000 2.583 22 G HA2 -0.300 3.661 3.960 0.001 0.000 0.292 22 G HA3 -0.300 3.661 3.960 0.001 0.000 0.292 22 G C -0.191 174.758 174.900 0.080 0.000 1.203 22 G CA 0.410 45.544 45.100 0.056 0.000 0.987 22 G HN 0.733 nan 8.290 nan 0.000 0.554 23 D N 2.099 122.556 120.400 0.095 0.000 2.388 23 D HA 0.367 5.008 4.640 0.001 0.000 0.221 23 D C 1.203 177.634 176.300 0.218 0.000 1.133 23 D CA 0.806 54.883 54.000 0.129 0.000 0.831 23 D CB -0.080 40.785 40.800 0.108 0.000 0.962 23 D HN 0.696 nan 8.370 nan 0.000 0.502 24 G N 0.793 109.715 108.800 0.204 0.000 2.432 24 G HA2 0.400 4.360 3.960 0.001 0.000 0.257 24 G HA3 0.400 4.360 3.960 0.001 0.000 0.257 24 G C -0.585 174.460 174.900 0.240 0.000 1.238 24 G CA -0.092 45.137 45.100 0.215 0.000 0.838 24 G HN 0.136 nan 8.290 nan 0.000 0.547 25 Y N -1.716 118.558 120.300 -0.043 0.000 2.750 25 Y HA 0.740 5.291 4.550 0.001 0.000 0.335 25 Y C -0.581 175.225 175.900 -0.156 0.000 1.252 25 Y CA -1.431 56.440 58.100 -0.381 0.000 1.064 25 Y CB 0.910 39.188 38.460 -0.303 0.000 1.321 25 Y HN 0.502 nan 8.280 nan 0.000 0.451 26 T N 1.449 115.923 114.554 -0.132 0.000 2.823 26 T HA 0.640 4.991 4.350 0.001 0.000 0.279 26 T C -1.253 173.473 174.700 0.043 0.000 0.998 26 T CA -0.150 61.921 62.100 -0.048 0.000 0.994 26 T CB 0.999 69.954 68.868 0.147 0.000 0.960 26 T HN 0.884 nan 8.240 nan 0.000 0.448 27 T N 3.207 117.762 114.554 0.000 0.000 3.097 27 T HA 0.360 4.711 4.350 0.001 0.000 0.332 27 T C -0.845 173.897 174.700 0.069 0.000 1.269 27 T CA -0.601 61.561 62.100 0.103 0.000 1.076 27 T CB 0.808 69.816 68.868 0.233 0.000 1.209 27 T HN 0.798 nan 8.240 nan 0.000 0.474 28 K N 3.309 123.761 120.400 0.087 0.000 3.311 28 K HA -0.215 4.105 4.320 0.001 0.000 0.270 28 K C 0.389 177.039 176.600 0.083 0.000 0.927 28 K CA 1.558 57.890 56.287 0.075 0.000 0.706 28 K CB -0.984 31.553 32.500 0.062 0.000 1.418 28 K HN 0.802 nan 8.250 nan 0.000 0.459 29 E N -3.161 117.106 120.200 0.111 0.000 4.071 29 E HA -0.247 4.104 4.350 0.001 0.000 0.355 29 E C -0.324 176.414 176.600 0.230 0.000 0.653 29 E CA 1.775 58.268 56.400 0.155 0.000 1.298 29 E CB -0.792 28.981 29.700 0.121 0.000 1.712 29 E HN 0.693 nan 8.360 nan 0.000 0.416 30 R N 0.232 120.813 120.500 0.136 0.000 2.720 30 R HA 0.580 4.920 4.340 0.001 0.000 0.272 30 R C -0.045 176.146 176.300 -0.181 0.000 0.991 30 R CA -0.946 55.182 56.100 0.046 0.000 1.010 30 R CB 1.130 31.422 30.300 -0.014 0.000 1.141 30 R HN -0.040 nan 8.270 nan 0.000 0.494 31 L N 1.431 122.326 121.223 -0.547 0.000 2.260 31 L HA 0.299 4.639 4.340 0.001 0.000 0.289 31 L C -0.780 175.877 176.870 -0.356 0.000 1.057 31 L CA 0.352 54.822 54.840 -0.615 0.000 0.811 31 L CB 1.208 42.652 42.059 -1.024 0.000 1.184 31 L HN 0.635 nan 8.230 nan 0.000 0.429 32 T N 4.692 119.010 114.554 -0.395 0.000 2.743 32 T HA 0.375 4.726 4.350 0.001 0.000 0.292 32 T C 1.342 175.896 174.700 -0.244 0.000 0.972 32 T CA -0.576 61.303 62.100 -0.368 0.000 0.967 32 T CB 1.016 69.509 68.868 -0.625 0.000 0.926 32 T HN 0.594 nan 8.240 nan 0.000 0.459 33 L N 1.674 122.852 121.223 -0.074 0.000 2.202 33 L HA 0.191 4.532 4.340 0.001 0.000 0.205 33 L C 1.047 177.946 176.870 0.048 0.000 1.083 33 L CA 0.673 55.528 54.840 0.024 0.000 0.790 33 L CB 0.194 42.315 42.059 0.104 0.000 0.942 33 L HN 0.610 nan 8.230 nan 0.000 0.452 34 T N -0.349 114.231 114.554 0.043 0.000 2.933 34 T HA 0.350 4.701 4.350 0.001 0.000 0.305 34 T C -0.604 174.132 174.700 0.059 0.000 1.092 34 T CA -0.693 61.448 62.100 0.069 0.000 1.008 34 T CB 2.639 71.559 68.868 0.087 0.000 1.102 34 T HN -0.070 nan 8.240 nan 0.000 0.469 35 K N 0.960 121.410 120.400 0.084 0.000 2.179 35 K HA 0.737 5.058 4.320 0.001 0.000 0.238 35 K C 0.137 176.777 176.600 0.067 0.000 1.033 35 K CA -0.771 55.563 56.287 0.079 0.000 0.926 35 K CB 0.541 33.102 32.500 0.100 0.000 1.151 35 K HN 0.571 nan 8.250 nan 0.000 0.492 36 A N 1.384 124.240 122.820 0.059 0.000 2.922 36 A HA 0.350 4.671 4.320 0.001 0.000 0.298 36 A C -0.820 176.792 177.584 0.047 0.000 1.588 36 A CA -0.212 51.857 52.037 0.054 0.000 1.288 36 A CB -0.433 18.597 19.000 0.049 0.000 1.130 36 A HN 0.275 nan 8.150 nan 0.000 0.557 37 V N 2.697 122.639 119.914 0.046 0.000 2.932 37 V HA 0.338 4.459 4.120 0.001 0.000 0.307 37 V C 0.119 176.232 176.094 0.031 0.000 1.147 37 V CA -0.900 61.423 62.300 0.038 0.000 0.951 37 V CB 2.295 34.145 31.823 0.046 0.000 1.031 37 V HN 0.957 nan 8.190 nan 0.000 0.426 38 R N 2.411 122.924 120.500 0.020 0.000 2.738 38 R HA 0.239 4.580 4.340 0.001 0.000 0.268 38 R C 0.473 176.782 176.300 0.014 0.000 1.062 38 R CA 0.347 56.453 56.100 0.010 0.000 1.158 38 R CB -0.006 30.296 30.300 0.004 0.000 1.046 38 R HN 0.880 nan 8.270 nan 0.000 0.493 39 N N -0.762 117.943 118.700 0.007 0.000 2.714 39 N HA -0.231 4.509 4.740 0.001 0.000 0.252 39 N C -0.867 174.657 175.510 0.023 0.000 1.014 39 N CA 1.001 54.058 53.050 0.013 0.000 0.735 39 N CB -0.623 37.870 38.487 0.011 0.000 0.924 39 N HN 0.519 nan 8.380 nan 0.000 0.540 40 T N -1.112 113.461 114.554 0.032 0.000 2.916 40 T HA 0.748 5.099 4.350 0.001 0.000 0.292 40 T C -0.835 173.892 174.700 0.046 0.000 1.055 40 T CA -0.611 61.513 62.100 0.041 0.000 1.009 40 T CB 1.629 70.528 68.868 0.051 0.000 1.118 40 T HN -0.023 nan 8.240 nan 0.000 0.497 41 V N 1.896 121.837 119.914 0.045 0.000 2.709 41 V HA 0.861 4.981 4.120 0.001 0.000 0.308 41 V C 0.375 176.501 176.094 0.052 0.000 1.062 41 V CA -0.657 61.666 62.300 0.039 0.000 0.901 41 V CB 1.824 33.657 31.823 0.015 0.000 1.003 41 V HN 1.153 nan 8.190 nan 0.000 0.425 42 G N 3.812 112.649 108.800 0.061 0.000 2.701 42 G HA2 0.789 4.750 3.960 0.001 0.000 0.300 42 G HA3 0.789 4.750 3.960 0.001 0.000 0.300 42 G C -1.240 173.705 174.900 0.075 0.000 1.410 42 G CA -0.752 44.398 45.100 0.083 0.000 1.014 42 G HN 0.561 nan 8.290 nan 0.000 0.509 43 R N 0.042 120.595 120.500 0.087 0.000 2.808 43 R HA 0.841 5.181 4.340 0.001 0.000 0.272 43 R C -1.167 175.174 176.300 0.069 0.000 0.995 43 R CA -1.020 55.132 56.100 0.086 0.000 0.917 43 R CB 2.639 32.990 30.300 0.085 0.000 1.217 43 R HN 0.822 nan 8.270 nan 0.000 0.471 44 A N 2.177 124.996 122.820 -0.001 0.000 2.488 44 A HA 0.677 4.998 4.320 0.001 0.000 0.298 44 A C -1.323 176.149 177.584 -0.186 0.000 1.044 44 A CA -0.670 51.269 52.037 -0.163 0.000 0.693 44 A CB 1.370 20.249 19.000 -0.202 0.000 1.272 44 A HN 0.522 nan 8.150 nan 0.000 0.402 45 L N 1.568 122.648 121.223 -0.238 0.000 2.370 45 L HA 0.474 4.814 4.340 0.001 0.000 0.266 45 L C -0.598 176.158 176.870 -0.190 0.000 1.002 45 L CA -0.967 53.741 54.840 -0.220 0.000 0.818 45 L CB 1.817 43.767 42.059 -0.181 0.000 1.325 45 L HN 0.803 nan 8.230 nan 0.000 0.418 46 Y N 0.819 120.953 120.300 -0.277 0.000 2.411 46 Y HA -0.007 4.543 4.550 0.001 0.000 0.333 46 Y C 1.457 177.195 175.900 -0.270 0.000 1.186 46 Y CA 0.034 57.931 58.100 -0.338 0.000 1.381 46 Y CB 1.391 39.625 38.460 -0.376 0.000 1.273 46 Y HN 0.739 nan 8.280 nan 0.000 0.546 47 S N 1.307 116.472 115.700 -0.891 0.000 2.406 47 S HA -0.061 4.409 4.470 0.001 0.000 0.228 47 S C 0.979 175.267 174.600 -0.521 0.000 1.020 47 S CA 0.522 58.366 58.200 -0.594 0.000 0.965 47 S CB -0.424 62.478 63.200 -0.497 0.000 0.798 47 S HN 0.543 nan 8.310 nan 0.000 0.488 48 S N 3.393 118.657 115.700 -0.728 0.000 2.499 48 S HA 0.406 4.877 4.470 0.001 0.000 0.275 48 S C -2.688 171.865 174.600 -0.079 0.000 1.257 48 S CA -1.683 56.344 58.200 -0.289 0.000 1.050 48 S CB 0.010 63.112 63.200 -0.164 0.000 0.937 48 S HN 0.108 nan 8.310 nan 0.000 0.490 49 P HA 0.150 nan 4.420 nan 0.000 0.264 49 P C -0.581 176.721 177.300 0.003 0.000 1.183 49 P CA -0.031 63.039 63.100 -0.049 0.000 0.763 49 P CB 0.125 31.775 31.700 -0.084 0.000 0.807 50 I N -0.766 119.814 120.570 0.016 0.000 2.493 50 I HA 0.393 4.564 4.170 0.001 0.000 0.298 50 I C -0.338 175.815 176.117 0.060 0.000 0.998 50 I CA -0.730 60.603 61.300 0.055 0.000 1.137 50 I CB 1.645 39.690 38.000 0.074 0.000 1.310 50 I HN 0.292 nan 8.210 nan 0.000 0.445 51 H N 4.998 124.067 119.070 -0.001 0.000 3.089 51 H HA 0.255 4.811 4.556 0.001 0.000 0.262 51 H C 0.650 175.991 175.328 0.021 0.000 1.160 51 H CA -0.242 55.792 56.048 -0.024 0.000 1.482 51 H CB 1.025 30.777 29.762 -0.016 0.000 1.511 51 H HN 0.809 nan 8.280 nan 0.000 0.483 52 I N 6.336 127.021 120.570 0.191 0.000 3.030 52 I HA 0.051 4.221 4.170 0.001 0.000 0.270 52 I C -0.325 175.973 176.117 0.302 0.000 1.211 52 I CA 0.180 61.604 61.300 0.206 0.000 1.479 52 I CB 0.151 38.253 38.000 0.169 0.000 1.105 52 I HN 0.544 nan 8.210 nan 0.000 0.447 53 W N -0.687 120.656 121.300 0.071 0.000 3.005 53 W HA 0.472 5.132 4.660 0.001 0.000 0.343 53 W C -1.999 174.489 176.519 -0.051 0.000 1.243 53 W CA -1.083 56.267 57.345 0.009 0.000 1.186 53 W CB 0.264 29.757 29.460 0.055 0.000 1.453 53 W HN -0.149 nan 8.180 nan 0.000 0.575 54 D N 0.412 120.876 120.400 0.107 0.000 2.629 54 D HA 0.322 4.963 4.640 0.001 0.000 0.250 54 D C 0.952 177.315 176.300 0.106 0.000 1.126 54 D CA -0.230 53.706 54.000 -0.105 0.000 0.852 54 D CB 2.376 43.062 40.800 -0.189 0.000 1.335 54 D HN 0.359 nan 8.370 nan 0.000 0.518 55 S N 3.586 119.247 115.700 -0.065 0.000 2.402 55 S HA -0.123 4.348 4.470 0.001 0.000 0.229 55 S C 1.540 176.223 174.600 0.140 0.000 1.021 55 S CA 0.523 58.827 58.200 0.174 0.000 0.974 55 S CB -0.141 63.092 63.200 0.055 0.000 0.800 55 S HN 0.489 nan 8.310 nan 0.000 0.484 56 K N 0.744 121.186 120.400 0.070 0.000 2.147 56 K HA -0.007 4.314 4.320 0.001 0.000 0.205 56 K C 1.275 177.915 176.600 0.067 0.000 1.049 56 K CA 1.629 57.953 56.287 0.060 0.000 0.936 56 K CB -0.249 32.275 32.500 0.040 0.000 0.722 56 K HN 0.460 nan 8.250 nan 0.000 0.446 57 T N -1.698 112.901 114.554 0.075 0.000 2.975 57 T HA 0.147 4.497 4.350 0.001 0.000 0.257 57 T C 0.980 175.735 174.700 0.093 0.000 1.003 57 T CA 0.458 62.598 62.100 0.068 0.000 0.932 57 T CB 1.101 69.996 68.868 0.045 0.000 1.087 57 T HN 0.407 nan 8.240 nan 0.000 0.512 58 G N 2.742 111.633 108.800 0.152 0.000 2.184 58 G HA2 -0.270 3.691 3.960 0.001 0.000 0.264 58 G HA3 -0.270 3.691 3.960 0.001 0.000 0.264 58 G C 0.021 175.017 174.900 0.161 0.000 0.975 58 G CA -0.223 44.983 45.100 0.176 0.000 0.642 58 G HN 0.484 nan 8.290 nan 0.000 0.536 59 N N 0.117 118.899 118.700 0.138 0.000 2.492 59 N HA 0.393 5.134 4.740 0.001 0.000 0.262 59 N C 0.226 175.846 175.510 0.183 0.000 1.202 59 N CA 0.694 53.814 53.050 0.117 0.000 0.926 59 N CB 2.189 40.716 38.487 0.067 0.000 1.078 59 N HN 0.721 nan 8.380 nan 0.000 0.454 60 V N 0.040 120.066 119.914 0.186 0.000 2.715 60 V HA 0.792 4.913 4.120 0.001 0.000 0.310 60 V C -0.117 176.123 176.094 0.243 0.000 1.054 60 V CA -0.847 61.614 62.300 0.269 0.000 0.928 60 V CB 1.518 33.506 31.823 0.276 0.000 1.007 60 V HN 0.761 nan 8.190 nan 0.000 0.437 61 A N 4.591 127.579 122.820 0.280 0.000 2.351 61 A HA 0.522 4.843 4.320 0.001 0.000 0.257 61 A C 0.185 177.989 177.584 0.366 0.000 1.087 61 A CA -0.537 51.661 52.037 0.268 0.000 0.798 61 A CB -0.002 19.152 19.000 0.258 0.000 1.033 61 A HN 0.942 nan 8.150 nan 0.000 0.488 62 N N 0.053 118.907 118.700 0.257 0.000 2.509 62 N HA 0.671 5.411 4.740 0.001 0.000 0.287 62 N C -0.977 174.713 175.510 0.301 0.000 1.121 62 N CA 0.254 53.429 53.050 0.208 0.000 0.977 62 N CB 1.381 39.910 38.487 0.070 0.000 1.167 62 N HN 0.599 nan 8.380 nan 0.000 0.476 63 F N -1.433 118.632 119.950 0.191 0.000 2.668 63 F HA 0.700 5.227 4.527 0.001 0.000 0.309 63 F C -1.286 174.559 175.800 0.075 0.000 1.117 63 F CA -1.113 56.955 58.000 0.113 0.000 0.951 63 F CB 0.945 40.019 39.000 0.125 0.000 1.323 63 F HN 0.144 nan 8.300 nan 0.000 0.451 64 V N 0.857 120.931 119.914 0.267 0.000 2.888 64 V HA 0.811 4.932 4.120 0.001 0.000 0.309 64 V C -1.533 174.630 176.094 0.116 0.000 1.114 64 V CA 0.092 62.462 62.300 0.116 0.000 0.940 64 V CB 2.078 33.898 31.823 -0.003 0.000 1.021 64 V HN 1.280 nan 8.190 nan 0.000 0.426 65 T N 3.928 118.506 114.554 0.040 0.000 2.900 65 T HA 0.798 5.149 4.350 0.001 0.000 0.295 65 T C -0.730 173.918 174.700 -0.086 0.000 1.044 65 T CA 0.195 62.258 62.100 -0.061 0.000 0.995 65 T CB 1.515 70.277 68.868 -0.176 0.000 1.072 65 T HN 1.406 nan 8.240 nan 0.000 0.473 66 S N 2.877 118.540 115.700 -0.062 0.000 2.570 66 S HA 0.951 5.422 4.470 0.001 0.000 0.286 66 S C -1.154 173.453 174.600 0.013 0.000 1.099 66 S CA -0.845 57.263 58.200 -0.153 0.000 0.913 66 S CB 1.412 64.532 63.200 -0.134 0.000 1.085 66 S HN 0.832 nan 8.310 nan 0.000 0.480 67 F N -1.647 118.318 119.950 0.024 0.000 2.668 67 F HA 0.828 5.355 4.527 0.001 0.000 0.309 67 F C -0.548 175.317 175.800 0.107 0.000 1.117 67 F CA -0.797 57.261 58.000 0.096 0.000 0.951 67 F CB 1.248 40.352 39.000 0.173 0.000 1.323 67 F HN 0.763 nan 8.300 nan 0.000 0.451 68 T N 0.082 114.819 114.554 0.305 0.000 2.885 68 T HA 0.861 5.211 4.350 0.001 0.000 0.285 68 T C -1.105 173.762 174.700 0.277 0.000 1.019 68 T CA -0.563 61.640 62.100 0.171 0.000 1.010 68 T CB 1.847 70.740 68.868 0.043 0.000 1.022 68 T HN 1.173 nan 8.240 nan 0.000 0.466 69 F N 0.202 120.146 119.950 -0.010 0.000 2.664 69 F HA 0.876 5.404 4.527 0.001 0.000 0.317 69 F C -1.997 173.732 175.800 -0.118 0.000 1.108 69 F CA -1.468 56.451 58.000 -0.135 0.000 0.957 69 F CB 1.054 39.757 39.000 -0.494 0.000 1.365 69 F HN 0.519 nan 8.300 nan 0.000 0.475 70 V N 2.375 122.243 119.914 -0.077 0.000 2.789 70 V HA 0.515 4.635 4.120 0.001 0.000 0.311 70 V C -0.682 175.443 176.094 0.052 0.000 1.073 70 V CA -0.764 61.477 62.300 -0.098 0.000 0.921 70 V CB 2.087 33.892 31.823 -0.031 0.000 1.009 70 V HN 0.765 nan 8.190 nan 0.000 0.426 71 I N 3.072 123.695 120.570 0.090 0.000 2.382 71 I HA 0.433 4.603 4.170 0.001 0.000 0.286 71 I C -1.153 175.017 176.117 0.090 0.000 1.002 71 I CA -0.235 61.158 61.300 0.155 0.000 1.135 71 I CB 1.774 39.940 38.000 0.277 0.000 1.288 71 I HN 0.533 nan 8.210 nan 0.000 0.448 72 D N 6.220 126.663 120.400 0.071 0.000 2.440 72 D HA 0.625 5.266 4.640 0.001 0.000 0.239 72 D C -0.798 175.535 176.300 0.055 0.000 1.084 72 D CA -0.059 53.970 54.000 0.048 0.000 0.843 72 D CB 1.778 42.600 40.800 0.036 0.000 1.097 72 D HN 0.574 nan 8.370 nan 0.000 0.531 73 A N 4.369 127.220 122.820 0.050 0.000 2.356 73 A HA 0.657 4.978 4.320 0.001 0.000 0.323 73 A C -1.575 176.038 177.584 0.048 0.000 1.119 73 A CA -1.153 50.918 52.037 0.057 0.000 0.790 73 A CB 1.372 20.411 19.000 0.065 0.000 1.273 73 A HN 0.409 nan 8.150 nan 0.000 0.452 74 P HA -0.178 nan 4.420 nan 0.000 0.218 74 P C -0.004 177.328 177.300 0.053 0.000 1.152 74 P CA 2.138 65.267 63.100 0.049 0.000 0.857 74 P CB -0.204 31.527 31.700 0.052 0.000 0.787 75 N N -3.909 114.831 118.700 0.068 0.000 3.179 75 N HA 0.165 4.906 4.740 0.001 0.000 0.250 75 N C 0.005 175.556 175.510 0.068 0.000 1.507 75 N CA -0.729 52.369 53.050 0.080 0.000 0.883 75 N CB -0.221 38.345 38.487 0.131 0.000 1.435 75 N HN -0.427 nan 8.380 nan 0.000 0.532 76 S N -1.390 114.330 115.700 0.033 0.000 2.561 76 S HA 0.075 4.545 4.470 0.001 0.000 0.225 76 S C 0.393 174.926 174.600 -0.111 0.000 0.977 76 S CA 0.373 58.525 58.200 -0.080 0.000 0.926 76 S CB -0.618 62.463 63.200 -0.197 0.000 0.769 76 S HN 0.483 nan 8.310 nan 0.000 0.533 77 Y N 1.543 121.850 120.300 0.013 0.000 2.343 77 Y HA 0.230 4.780 4.550 0.001 0.000 0.294 77 Y C 0.948 176.884 175.900 0.060 0.000 1.122 77 Y CA 0.271 58.386 58.100 0.025 0.000 1.173 77 Y CB 0.218 38.691 38.460 0.022 0.000 1.077 77 Y HN 0.128 nan 8.280 nan 0.000 0.542 78 N N 1.215 120.053 118.700 0.231 0.000 2.699 78 N HA 0.328 5.069 4.740 0.001 0.000 0.232 78 N C -1.461 174.144 175.510 0.158 0.000 1.027 78 N CA 0.179 53.343 53.050 0.190 0.000 0.920 78 N CB 1.753 40.325 38.487 0.142 0.000 1.148 78 N HN -0.151 nan 8.380 nan 0.000 0.509 79 V N 0.633 120.659 119.914 0.188 0.000 2.686 79 V HA 0.910 5.030 4.120 0.001 0.000 0.306 79 V C -0.364 175.861 176.094 0.219 0.000 1.065 79 V CA -0.789 61.608 62.300 0.162 0.000 0.894 79 V CB 1.701 33.598 31.823 0.124 0.000 1.004 79 V HN 0.668 nan 8.190 nan 0.000 0.424 80 A N 2.525 125.442 122.820 0.161 0.000 2.586 80 A HA 0.640 4.960 4.320 0.001 0.000 0.291 80 A C -0.257 177.393 177.584 0.110 0.000 1.062 80 A CA -0.333 51.793 52.037 0.148 0.000 0.666 80 A CB 1.565 20.506 19.000 -0.098 0.000 1.281 80 A HN 0.652 nan 8.150 nan 0.000 0.421 81 D N -0.344 120.130 120.400 0.123 0.000 2.324 81 D HA 0.399 5.040 4.640 0.001 0.000 0.212 81 D C 0.910 177.365 176.300 0.259 0.000 0.984 81 D CA 1.915 56.020 54.000 0.175 0.000 0.885 81 D CB 1.125 41.997 40.800 0.120 0.000 0.996 81 D HN 1.274 nan 8.370 nan 0.000 0.505 82 G N 0.039 108.996 108.800 0.262 0.000 2.362 82 G HA2 0.242 4.202 3.960 0.001 0.000 0.288 82 G HA3 0.242 4.202 3.960 0.001 0.000 0.288 82 G C -2.094 173.015 174.900 0.347 0.000 1.305 82 G CA -0.779 44.523 45.100 0.336 0.000 0.910 82 G HN 0.075 nan 8.290 nan 0.000 0.518 83 F N -0.072 119.978 119.950 0.166 0.000 2.601 83 F HA 0.834 5.362 4.527 0.001 0.000 0.309 83 F C -0.562 175.340 175.800 0.169 0.000 1.089 83 F CA -0.309 57.744 58.000 0.088 0.000 0.940 83 F CB 2.471 41.437 39.000 -0.058 0.000 1.273 83 F HN 0.699 nan 8.300 nan 0.000 0.450 84 T N 4.766 118.979 114.554 -0.567 0.000 2.903 84 T HA 0.473 4.824 4.350 0.001 0.000 0.299 84 T C -2.048 172.377 174.700 -0.458 0.000 1.093 84 T CA -0.378 61.546 62.100 -0.293 0.000 1.002 84 T CB 1.424 70.225 68.868 -0.112 0.000 1.127 84 T HN 0.483 nan 8.240 nan 0.000 0.488 85 F N 4.992 124.801 119.950 -0.235 0.000 2.458 85 F HA 0.761 5.289 4.527 0.001 0.000 0.336 85 F C -1.333 174.467 175.800 -0.001 0.000 1.114 85 F CA -1.421 56.457 58.000 -0.204 0.000 0.987 85 F CB 0.565 39.552 39.000 -0.021 0.000 1.130 85 F HN 0.560 nan 8.300 nan 0.000 0.458 86 F N 4.969 124.360 119.950 -0.930 0.000 2.629 86 F HA 0.836 5.364 4.527 0.001 0.000 0.316 86 F C -1.909 173.450 175.800 -0.736 0.000 1.081 86 F CA -1.724 55.897 58.000 -0.633 0.000 0.954 86 F CB 1.228 39.973 39.000 -0.425 0.000 1.337 86 F HN 0.281 nan 8.300 nan 0.000 0.474 87 I N 1.947 122.350 120.570 -0.277 0.000 2.498 87 I HA 0.824 4.995 4.170 0.001 0.000 0.290 87 I C -0.513 175.582 176.117 -0.037 0.000 1.032 87 I CA -0.875 60.269 61.300 -0.261 0.000 1.073 87 I CB 1.735 39.637 38.000 -0.162 0.000 1.251 87 I HN 1.063 nan 8.210 nan 0.000 0.426 88 A N 6.218 129.019 122.820 -0.031 0.000 2.599 88 A HA 0.848 5.169 4.320 0.001 0.000 0.290 88 A C -2.915 174.666 177.584 -0.005 0.000 1.101 88 A CA -1.211 50.846 52.037 0.033 0.000 0.674 88 A CB 0.916 20.005 19.000 0.149 0.000 1.277 88 A HN 0.433 nan 8.150 nan 0.000 0.419 89 P HA 0.217 nan 4.420 nan 0.000 0.269 89 P C 1.032 178.311 177.300 -0.035 0.000 1.217 89 P CA -0.307 62.781 63.100 -0.020 0.000 0.783 89 P CB 0.470 32.158 31.700 -0.020 0.000 0.898 90 V N 1.031 120.916 119.914 -0.048 0.000 2.469 90 V HA -0.215 3.905 4.120 0.001 0.000 0.251 90 V C 1.286 177.347 176.094 -0.055 0.000 1.064 90 V CA 2.464 64.728 62.300 -0.061 0.000 1.066 90 V CB -1.146 30.634 31.823 -0.071 0.000 0.667 90 V HN 0.715 nan 8.190 nan 0.000 0.461 91 D N -1.576 118.796 120.400 -0.047 0.000 2.342 91 D HA 0.020 4.660 4.640 0.001 0.000 0.221 91 D C 0.950 177.225 176.300 -0.041 0.000 1.101 91 D CA 0.051 54.024 54.000 -0.044 0.000 0.837 91 D CB -0.607 40.168 40.800 -0.043 0.000 0.938 91 D HN 0.265 nan 8.370 nan 0.000 0.508 92 T N 0.406 114.940 114.554 -0.033 0.000 2.939 92 T HA 0.071 4.421 4.350 0.001 0.000 0.312 92 T C -0.171 174.505 174.700 -0.041 0.000 1.064 92 T CA 0.386 62.465 62.100 -0.036 0.000 1.136 92 T CB 0.271 69.151 68.868 0.019 0.000 1.035 92 T HN 0.131 nan 8.240 nan 0.000 0.538 93 K N 4.515 124.870 120.400 -0.075 0.000 2.477 93 K HA 0.460 4.781 4.320 0.001 0.000 0.255 93 K C -2.820 173.710 176.600 -0.117 0.000 0.952 93 K CA -2.152 54.092 56.287 -0.072 0.000 0.826 93 K CB 1.924 34.386 32.500 -0.063 0.000 1.331 93 K HN 0.283 nan 8.250 nan 0.000 0.437 94 P HA -0.077 nan 4.420 nan 0.000 0.262 94 P C -0.592 176.620 177.300 -0.146 0.000 1.182 94 P CA 0.288 63.306 63.100 -0.136 0.000 0.761 94 P CB 0.584 32.236 31.700 -0.079 0.000 0.795 95 Q N 1.171 120.856 119.800 -0.192 0.000 2.846 95 Q HA 0.302 4.643 4.340 0.001 0.000 0.185 95 Q C 0.198 176.122 176.000 -0.126 0.000 1.105 95 Q CA -0.185 55.514 55.803 -0.174 0.000 0.724 95 Q CB -0.514 28.087 28.738 -0.229 0.000 4.033 95 Q HN 0.288 nan 8.270 nan 0.000 0.373 96 T N 1.096 115.573 114.554 -0.128 0.000 2.919 96 T HA 0.343 4.693 4.350 0.001 0.000 0.302 96 T C 0.543 175.282 174.700 0.066 0.000 1.031 96 T CA 0.082 62.148 62.100 -0.057 0.000 1.127 96 T CB 0.586 69.322 68.868 -0.219 0.000 0.952 96 T HN 0.553 nan 8.240 nan 0.000 0.540 97 G N 1.027 109.876 108.800 0.082 0.000 2.514 97 G HA2 0.527 4.487 3.960 0.001 0.000 0.245 97 G HA3 0.527 4.487 3.960 0.001 0.000 0.245 97 G C 0.899 175.902 174.900 0.172 0.000 1.488 97 G CA -0.103 45.056 45.100 0.099 0.000 1.063 97 G HN 1.156 nan 8.290 nan 0.000 0.557 98 G N -0.792 108.075 108.800 0.112 0.000 2.594 98 G HA2 0.014 3.974 3.960 0.001 0.000 0.297 98 G HA3 0.014 3.974 3.960 0.001 0.000 0.297 98 G C 1.515 176.496 174.900 0.135 0.000 1.273 98 G CA 1.071 46.225 45.100 0.090 0.000 0.974 98 G HN 1.773 nan 8.290 nan 0.000 0.552 99 G N -1.477 107.411 108.800 0.146 0.000 2.501 99 G HA2 -0.007 3.954 3.960 0.001 0.000 0.220 99 G HA3 -0.007 3.954 3.960 0.001 0.000 0.220 99 G C 1.373 176.405 174.900 0.219 0.000 1.114 99 G CA 1.723 46.973 45.100 0.250 0.000 0.757 99 G HN 0.648 nan 8.290 nan 0.000 0.559 100 Y N -0.137 120.319 120.300 0.260 0.000 2.578 100 Y HA 0.300 4.851 4.550 0.001 0.000 0.297 100 Y C 1.605 177.540 175.900 0.058 0.000 1.176 100 Y CA -0.311 57.843 58.100 0.091 0.000 1.315 100 Y CB -0.102 38.361 38.460 0.005 0.000 1.031 100 Y HN 0.015 nan 8.280 nan 0.000 0.524 101 L N -0.476 120.853 121.223 0.177 0.000 4.137 101 L HA -0.372 3.969 4.340 0.001 0.000 0.421 101 L C 1.478 178.327 176.870 -0.035 0.000 1.162 101 L CA 0.781 55.672 54.840 0.085 0.000 0.978 101 L CB -2.093 40.023 42.059 0.096 0.000 1.957 101 L HN 0.518 nan 8.230 nan 0.000 0.978 102 G N -1.294 107.479 108.800 -0.045 0.000 2.162 102 G HA2 -0.309 3.651 3.960 0.001 0.000 0.260 102 G HA3 -0.309 3.651 3.960 0.001 0.000 0.260 102 G C 0.547 175.231 174.900 -0.359 0.000 0.976 102 G CA 0.769 45.774 45.100 -0.158 0.000 0.655 102 G HN 0.964 nan 8.290 nan 0.000 0.533 103 V N -4.753 114.892 119.914 -0.448 0.000 3.539 103 V HA 0.731 4.851 4.120 0.001 0.000 0.262 103 V C 0.691 176.209 176.094 -0.959 0.000 1.381 103 V CA 0.253 62.043 62.300 -0.850 0.000 1.060 103 V CB -0.199 30.929 31.823 -1.159 0.000 0.842 103 V HN 0.274 nan 8.190 nan 0.000 0.445 104 F N 0.646 120.498 119.950 -0.162 0.000 2.640 104 F HA 0.669 5.196 4.527 0.001 0.000 0.324 104 F C 0.892 176.558 175.800 -0.223 0.000 1.077 104 F CA -1.099 56.806 58.000 -0.158 0.000 0.965 104 F CB 1.385 40.317 39.000 -0.113 0.000 1.351 104 F HN -0.282 nan 8.300 nan 0.000 0.487 105 N N -0.606 118.021 118.700 -0.121 0.000 2.193 105 N HA 0.113 4.854 4.740 0.001 0.000 0.210 105 N C -0.576 174.566 175.510 -0.614 0.000 1.215 105 N CA 0.331 53.093 53.050 -0.481 0.000 0.901 105 N CB 1.475 39.791 38.487 -0.285 0.000 1.060 105 N HN 0.425 nan 8.380 nan 0.000 0.508 106 S N -0.229 115.324 115.700 -0.245 0.000 2.588 106 S HA 0.251 4.721 4.470 0.001 0.000 0.269 106 S C 0.009 174.561 174.600 -0.080 0.000 1.157 106 S CA -0.613 57.531 58.200 -0.093 0.000 0.824 106 S CB 1.239 64.379 63.200 -0.100 0.000 1.126 106 S HN 0.159 nan 8.310 nan 0.000 0.464 107 K N 0.606 120.959 120.400 -0.079 0.000 2.361 107 K HA 0.221 4.542 4.320 0.001 0.000 0.196 107 K C -0.404 176.154 176.600 -0.070 0.000 1.039 107 K CA 0.101 56.294 56.287 -0.157 0.000 1.001 107 K CB -0.271 32.213 32.500 -0.027 0.000 0.795 107 K HN 0.366 nan 8.250 nan 0.000 0.495 108 D N 1.362 121.744 120.400 -0.029 0.000 2.341 108 D HA -0.015 4.626 4.640 0.001 0.000 0.245 108 D C -0.909 175.382 176.300 -0.015 0.000 1.106 108 D CA -0.251 53.754 54.000 0.008 0.000 0.905 108 D CB 0.411 41.223 40.800 0.020 0.000 1.202 108 D HN 0.082 nan 8.370 nan 0.000 0.426 109 Y N 1.404 121.665 120.300 -0.065 0.000 2.442 109 Y HA 0.138 4.688 4.550 0.001 0.000 0.330 109 Y C -0.177 175.695 175.900 -0.046 0.000 1.129 109 Y CA 0.261 58.319 58.100 -0.070 0.000 1.365 109 Y CB 0.602 39.030 38.460 -0.052 0.000 1.233 109 Y HN 0.126 nan 8.280 nan 0.000 0.529 110 D N 5.000 125.055 120.400 -0.574 0.000 2.473 110 D HA 0.155 4.795 4.640 0.001 0.000 0.253 110 D C -0.018 176.035 176.300 -0.412 0.000 1.233 110 D CA -0.758 53.056 54.000 -0.311 0.000 0.908 110 D CB 1.148 41.843 40.800 -0.175 0.000 1.170 110 D HN 0.584 nan 8.370 nan 0.000 0.558 111 K N 0.876 121.154 120.400 -0.204 0.000 2.442 111 K HA -0.014 4.307 4.320 0.001 0.000 0.198 111 K C 1.386 177.960 176.600 -0.044 0.000 1.042 111 K CA 0.927 57.169 56.287 -0.076 0.000 0.958 111 K CB -0.464 32.117 32.500 0.134 0.000 0.766 111 K HN 0.184 nan 8.250 nan 0.000 0.474 112 T N 0.145 114.669 114.554 -0.050 0.000 3.035 112 T HA -0.075 4.275 4.350 0.001 0.000 0.268 112 T C 1.792 176.469 174.700 -0.040 0.000 1.109 112 T CA 1.175 63.257 62.100 -0.030 0.000 1.119 112 T CB -0.291 68.560 68.868 -0.028 0.000 0.900 112 T HN 0.505 nan 8.240 nan 0.000 0.503 113 S N 0.974 116.637 115.700 -0.062 0.000 2.356 113 S HA -0.145 4.325 4.470 0.001 0.000 0.223 113 S C 1.054 175.647 174.600 -0.013 0.000 1.032 113 S CA 1.229 59.409 58.200 -0.033 0.000 1.005 113 S CB -0.316 62.887 63.200 0.005 0.000 0.867 113 S HN 0.590 nan 8.310 nan 0.000 0.449 114 Q N 0.588 120.388 119.800 -0.000 0.000 2.453 114 Q HA -0.127 4.213 4.340 0.001 0.000 0.294 114 Q C -0.914 175.113 176.000 0.044 0.000 1.295 114 Q CA 0.830 56.653 55.803 0.032 0.000 0.853 114 Q CB -2.365 26.394 28.738 0.034 0.000 1.193 114 Q HN 0.493 nan 8.270 nan 0.000 0.461 115 T N -0.014 114.586 114.554 0.077 0.000 2.841 115 T HA 0.579 4.929 4.350 0.001 0.000 0.285 115 T C -0.715 174.102 174.700 0.196 0.000 0.991 115 T CA -0.507 61.640 62.100 0.078 0.000 0.966 115 T CB 2.268 71.076 68.868 -0.099 0.000 0.962 115 T HN 0.216 nan 8.240 nan 0.000 0.438 116 V N 2.055 122.060 119.914 0.152 0.000 2.628 116 V HA 0.981 5.102 4.120 0.001 0.000 0.306 116 V C -0.977 175.231 176.094 0.189 0.000 1.045 116 V CA -0.605 61.814 62.300 0.197 0.000 0.905 116 V CB 1.225 33.126 31.823 0.131 0.000 0.997 116 V HN 1.158 nan 8.190 nan 0.000 0.436 117 A N 4.950 127.918 122.820 0.247 0.000 2.475 117 A HA 0.856 5.177 4.320 0.001 0.000 0.301 117 A C -1.310 176.383 177.584 0.181 0.000 1.059 117 A CA -0.591 51.568 52.037 0.203 0.000 0.710 117 A CB 2.202 21.328 19.000 0.211 0.000 1.288 117 A HN 1.213 nan 8.150 nan 0.000 0.408 118 V N 2.451 122.467 119.914 0.170 0.000 2.384 118 V HA 0.443 4.564 4.120 0.001 0.000 0.287 118 V C 0.031 176.062 176.094 -0.105 0.000 1.020 118 V CA -0.323 62.001 62.300 0.039 0.000 0.850 118 V CB 1.228 33.113 31.823 0.104 0.000 0.987 118 V HN 1.021 nan 8.190 nan 0.000 0.436 119 E N 4.276 124.352 120.200 -0.207 0.000 2.212 119 E HA 0.653 5.004 4.350 0.001 0.000 0.270 119 E C -1.677 174.647 176.600 -0.460 0.000 0.956 119 E CA -0.715 55.584 56.400 -0.170 0.000 0.825 119 E CB 1.898 31.615 29.700 0.030 0.000 1.167 119 E HN 0.412 nan 8.360 nan 0.000 0.400 120 F N 1.654 121.621 119.950 0.028 0.000 2.552 120 F HA 0.240 4.768 4.527 0.001 0.000 0.369 120 F C -0.552 175.376 175.800 0.214 0.000 1.112 120 F CA -0.920 57.056 58.000 -0.040 0.000 1.129 120 F CB 1.447 40.392 39.000 -0.092 0.000 1.360 120 F HN 0.438 nan 8.300 nan 0.000 0.473 121 D N 1.531 122.083 120.400 0.254 0.000 2.349 121 D HA 0.216 4.857 4.640 0.001 0.000 0.232 121 D C 0.870 177.315 176.300 0.241 0.000 1.071 121 D CA -0.175 53.916 54.000 0.152 0.000 0.832 121 D CB 1.638 42.308 40.800 -0.216 0.000 1.086 121 D HN 0.534 nan 8.370 nan 0.000 0.504 122 T N 0.729 115.475 114.554 0.320 0.000 3.040 122 T HA 0.212 4.563 4.350 0.001 0.000 0.250 122 T C 0.406 175.261 174.700 0.259 0.000 1.058 122 T CA -0.326 61.929 62.100 0.259 0.000 0.988 122 T CB -0.085 68.943 68.868 0.268 0.000 0.993 122 T HN 0.241 nan 8.240 nan 0.000 0.519 123 F N 2.070 122.108 119.950 0.147 0.000 2.539 123 F HA 0.544 5.071 4.527 0.001 0.000 0.318 123 F C -1.122 174.785 175.800 0.178 0.000 1.135 123 F CA -2.305 55.778 58.000 0.139 0.000 0.915 123 F CB 1.468 40.526 39.000 0.097 0.000 1.176 123 F HN 0.094 nan 8.300 nan 0.000 0.440 124 Y N 5.870 125.816 120.300 -0.590 0.000 2.531 124 Y HA 0.302 4.852 4.550 0.001 0.000 0.347 124 Y C -0.883 174.699 175.900 -0.530 0.000 1.024 124 Y CA -0.621 57.224 58.100 -0.425 0.000 1.306 124 Y CB -0.134 38.105 38.460 -0.369 0.000 1.149 124 Y HN 0.552 nan 8.280 nan 0.000 0.527 125 N N 3.581 121.911 118.700 -0.617 0.000 2.457 125 N HA 0.130 4.871 4.740 0.001 0.000 0.250 125 N C 0.867 175.683 175.510 -1.156 0.000 0.982 125 N CA 0.060 52.593 53.050 -0.862 0.000 0.941 125 N CB 1.237 39.022 38.487 -1.170 0.000 1.120 125 N HN 0.683 nan 8.380 nan 0.000 0.505 126 T N -1.262 112.613 114.554 -1.132 0.000 2.977 126 T HA -0.147 4.204 4.350 0.001 0.000 0.271 126 T C 1.612 176.047 174.700 -0.443 0.000 1.105 126 T CA 0.865 62.431 62.100 -0.889 0.000 1.116 126 T CB -0.093 68.421 68.868 -0.590 0.000 0.878 126 T HN 0.431 nan 8.240 nan 0.000 0.509 127 A N 0.481 123.015 122.820 -0.476 0.000 2.119 127 A HA 0.313 4.633 4.320 0.001 0.000 0.216 127 A C 1.725 179.353 177.584 0.074 0.000 1.152 127 A CA 0.780 52.727 52.037 -0.150 0.000 0.708 127 A CB -0.711 18.294 19.000 0.009 0.000 0.805 127 A HN 0.993 nan 8.150 nan 0.000 0.460 128 W N -2.800 118.479 121.300 -0.035 0.000 1.686 128 W HA 0.408 5.069 4.660 0.001 0.000 0.209 128 W C -0.878 175.653 176.519 0.020 0.000 0.828 128 W CA -0.502 56.840 57.345 -0.005 0.000 0.960 128 W CB 0.071 29.523 29.460 -0.013 0.000 0.883 128 W HN -0.157 nan 8.180 nan 0.000 0.533 129 D N 2.631 123.024 120.400 -0.012 0.000 2.312 129 D HA 0.245 4.886 4.640 0.001 0.000 0.248 129 D C -2.215 174.157 176.300 0.119 0.000 1.086 129 D CA -1.446 52.627 54.000 0.122 0.000 0.948 129 D CB 0.705 41.619 40.800 0.191 0.000 1.162 129 D HN -0.336 nan 8.370 nan 0.000 0.446 130 P HA -0.028 nan 4.420 nan 0.000 0.260 130 P C 0.539 177.798 177.300 -0.069 0.000 1.172 130 P CA 0.286 63.333 63.100 -0.088 0.000 0.760 130 P CB 0.378 31.943 31.700 -0.225 0.000 0.773 131 S N 1.869 117.546 115.700 -0.038 0.000 2.547 131 S HA -0.148 4.323 4.470 0.001 0.000 0.235 131 S C 1.302 175.753 174.600 -0.249 0.000 0.980 131 S CA 0.809 58.969 58.200 -0.067 0.000 0.941 131 S CB -0.923 62.283 63.200 0.010 0.000 0.763 131 S HN 0.531 nan 8.310 nan 0.000 0.532 132 N N 1.887 120.447 118.700 -0.233 0.000 2.512 132 N HA 0.125 4.865 4.740 0.001 0.000 0.183 132 N C 1.352 176.638 175.510 -0.373 0.000 1.073 132 N CA 0.876 53.789 53.050 -0.228 0.000 0.911 132 N CB -1.072 37.335 38.487 -0.134 0.000 0.964 132 N HN 0.540 nan 8.380 nan 0.000 0.447 133 G N -0.918 107.478 108.800 -0.672 0.000 2.162 133 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 133 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 133 G C -0.662 174.030 174.900 -0.347 0.000 0.976 133 G CA 0.312 44.861 45.100 -0.918 0.000 0.655 133 G HN 0.461 nan 8.290 nan 0.000 0.533 134 D N 0.368 120.672 120.400 -0.159 0.000 2.339 134 D HA 0.373 5.014 4.640 0.001 0.000 0.245 134 D C 1.227 177.637 176.300 0.183 0.000 1.115 134 D CA -0.260 53.737 54.000 -0.005 0.000 0.917 134 D CB 0.532 41.353 40.800 0.035 0.000 1.192 134 D HN 0.352 nan 8.370 nan 0.000 0.428 135 R N 1.400 121.982 120.500 0.135 0.000 2.694 135 R HA 0.217 4.557 4.340 0.001 0.000 0.268 135 R C 0.311 176.870 176.300 0.432 0.000 1.061 135 R CA -0.010 56.206 56.100 0.193 0.000 1.133 135 R CB 0.438 30.689 30.300 -0.082 0.000 1.020 135 R HN 0.644 nan 8.270 nan 0.000 0.475 136 H N -0.358 119.038 119.070 0.544 0.000 3.042 136 H HA 0.357 4.913 4.556 0.001 0.000 0.346 136 H C -0.970 174.570 175.328 0.352 0.000 1.294 136 H CA -0.893 55.418 56.048 0.439 0.000 1.141 136 H CB 0.883 30.785 29.762 0.233 0.000 1.872 136 H HN 0.363 nan 8.280 nan 0.000 0.541 137 I N 0.892 121.594 120.570 0.220 0.000 2.428 137 I HA 0.564 4.735 4.170 0.001 0.000 0.296 137 I C 0.605 176.740 176.117 0.031 0.000 0.985 137 I CA -0.192 61.036 61.300 -0.119 0.000 1.260 137 I CB 1.813 39.696 38.000 -0.194 0.000 1.389 137 I HN 0.797 nan 8.210 nan 0.000 0.484 138 G N 5.760 114.532 108.800 -0.047 0.000 2.690 138 G HA2 0.741 4.702 3.960 0.001 0.000 0.293 138 G HA3 0.741 4.702 3.960 0.001 0.000 0.293 138 G C -1.432 173.471 174.900 0.004 0.000 1.399 138 G CA -0.482 44.659 45.100 0.068 0.000 0.890 138 G HN 0.423 nan 8.290 nan 0.000 0.485 139 I N 1.100 121.694 120.570 0.040 0.000 2.406 139 I HA 0.314 4.485 4.170 0.001 0.000 0.290 139 I C -1.224 174.927 176.117 0.057 0.000 0.999 139 I CA -0.758 60.575 61.300 0.055 0.000 1.124 139 I CB 2.237 40.276 38.000 0.064 0.000 1.289 139 I HN 0.203 nan 8.210 nan 0.000 0.441 140 D N 6.093 126.539 120.400 0.077 0.000 2.344 140 D HA 0.404 5.044 4.640 0.001 0.000 0.239 140 D C -0.707 175.606 176.300 0.021 0.000 1.064 140 D CA -0.138 53.864 54.000 0.002 0.000 0.829 140 D CB 2.496 43.317 40.800 0.035 0.000 1.129 140 D HN 0.213 nan 8.370 nan 0.000 0.506 141 V N 1.517 121.402 119.914 -0.049 0.000 2.443 141 V HA 0.424 4.545 4.120 0.001 0.000 0.293 141 V C -0.007 176.012 176.094 -0.125 0.000 1.021 141 V CA -0.613 61.700 62.300 0.022 0.000 0.848 141 V CB 1.130 33.014 31.823 0.101 0.000 0.998 141 V HN 0.587 nan 8.190 nan 0.000 0.424 142 N N 2.477 121.095 118.700 -0.138 0.000 2.753 142 N HA -0.175 4.566 4.740 0.001 0.000 0.251 142 N C -0.056 175.091 175.510 -0.605 0.000 1.097 142 N CA 1.644 54.515 53.050 -0.298 0.000 0.786 142 N CB -1.314 36.801 38.487 -0.621 0.000 1.137 142 N HN 1.362 nan 8.380 nan 0.000 0.566 143 S N -1.158 113.905 115.700 -1.062 0.000 2.578 143 S HA 0.495 4.966 4.470 0.001 0.000 0.272 143 S C 0.245 174.114 174.600 -1.219 0.000 1.145 143 S CA -0.659 57.019 58.200 -0.870 0.000 0.835 143 S CB 0.924 63.889 63.200 -0.391 0.000 1.104 143 S HN -0.005 nan 8.310 nan 0.000 0.458 144 I N 2.525 122.622 120.570 -0.788 0.000 3.251 144 I HA 0.349 4.520 4.170 0.001 0.000 0.277 144 I C 0.837 176.704 176.117 -0.416 0.000 1.268 144 I CA 0.733 61.694 61.300 -0.564 0.000 1.449 144 I CB -0.283 37.369 38.000 -0.581 0.000 1.083 144 I HN 0.605 nan 8.210 nan 0.000 0.464 145 K N 1.281 121.480 120.400 -0.336 0.000 2.310 145 K HA 0.214 4.535 4.320 0.001 0.000 0.290 145 K C -0.133 176.434 176.600 -0.055 0.000 1.077 145 K CA -0.176 56.068 56.287 -0.072 0.000 0.922 145 K CB 0.470 32.969 32.500 -0.003 0.000 1.057 145 K HN 0.105 nan 8.250 nan 0.000 0.479 146 S N 4.189 119.903 115.700 0.023 0.000 2.562 146 S HA 0.021 4.492 4.470 0.001 0.000 0.281 146 S C 1.588 176.200 174.600 0.020 0.000 1.333 146 S CA -0.514 57.701 58.200 0.025 0.000 1.052 146 S CB 0.428 63.676 63.200 0.081 0.000 0.884 146 S HN 0.712 nan 8.310 nan 0.000 0.506 147 I N 0.022 120.603 120.570 0.019 0.000 2.830 147 I HA 0.158 4.329 4.170 0.001 0.000 0.263 147 I C 0.673 176.805 176.117 0.025 0.000 1.230 147 I CA 0.768 62.082 61.300 0.023 0.000 1.480 147 I CB -0.131 37.887 38.000 0.029 0.000 1.095 147 I HN 0.514 nan 8.210 nan 0.000 0.455 148 N N 0.175 118.894 118.700 0.032 0.000 2.504 148 N HA 0.351 5.092 4.740 0.001 0.000 0.268 148 N C -1.205 174.331 175.510 0.043 0.000 1.184 148 N CA -0.187 52.881 53.050 0.031 0.000 0.875 148 N CB 1.986 40.491 38.487 0.030 0.000 1.630 148 N HN 0.229 nan 8.380 nan 0.000 0.486 149 T N -0.708 113.872 114.554 0.043 0.000 2.883 149 T HA 0.602 4.953 4.350 0.001 0.000 0.301 149 T C -1.271 173.477 174.700 0.081 0.000 1.158 149 T CA -0.734 61.410 62.100 0.073 0.000 1.007 149 T CB 2.257 71.142 68.868 0.028 0.000 1.186 149 T HN 0.444 nan 8.240 nan 0.000 0.499 150 K N 0.744 121.222 120.400 0.131 0.000 2.482 150 K HA 0.637 4.958 4.320 0.001 0.000 0.251 150 K C -0.626 176.107 176.600 0.222 0.000 0.936 150 K CA -0.394 55.974 56.287 0.134 0.000 0.791 150 K CB 2.158 34.720 32.500 0.104 0.000 1.213 150 K HN 0.688 nan 8.250 nan 0.000 0.428 151 S N 3.095 118.916 115.700 0.202 0.000 2.560 151 S HA 0.312 4.783 4.470 0.001 0.000 0.284 151 S C -1.144 173.667 174.600 0.351 0.000 1.327 151 S CA -0.124 58.227 58.200 0.251 0.000 1.055 151 S CB -0.033 63.255 63.200 0.147 0.000 0.868 151 S HN 0.575 nan 8.310 nan 0.000 0.506 152 W N 2.439 123.827 121.300 0.147 0.000 2.998 152 W HA 0.650 5.310 4.660 0.001 0.000 0.335 152 W C -1.327 175.285 176.519 0.154 0.000 1.110 152 W CA -1.094 56.349 57.345 0.163 0.000 1.230 152 W CB 0.647 30.232 29.460 0.207 0.000 1.405 152 W HN 0.624 nan 8.180 nan 0.000 0.493 153 A N 6.890 129.650 122.820 -0.101 0.000 2.252 153 A HA 0.514 4.835 4.320 0.001 0.000 0.309 153 A C -0.900 176.393 177.584 -0.486 0.000 1.285 153 A CA -0.738 51.129 52.037 -0.283 0.000 0.900 153 A CB 0.485 19.426 19.000 -0.097 0.000 1.157 153 A HN 0.860 nan 8.150 nan 0.000 0.536 154 L N 2.482 123.286 121.223 -0.698 0.000 2.455 154 L HA 0.114 4.455 4.340 0.001 0.000 0.272 154 L C 0.049 176.743 176.870 -0.293 0.000 1.174 154 L CA 0.328 54.856 54.840 -0.520 0.000 0.869 154 L CB 0.697 42.475 42.059 -0.469 0.000 1.130 154 L HN 0.756 nan 8.230 nan 0.000 0.474 155 Q N 4.008 123.632 119.800 -0.293 0.000 2.431 155 Q HA 0.165 4.506 4.340 0.001 0.000 0.249 155 Q C -0.610 175.261 176.000 -0.215 0.000 1.025 155 Q CA -0.614 54.929 55.803 -0.432 0.000 0.835 155 Q CB 1.179 29.336 28.738 -0.969 0.000 1.207 155 Q HN 0.475 nan 8.270 nan 0.000 0.490 156 N N 1.010 119.623 118.700 -0.145 0.000 2.468 156 N HA 0.091 4.832 4.740 0.001 0.000 0.265 156 N C 0.915 176.392 175.510 -0.056 0.000 1.199 156 N CA 1.750 54.760 53.050 -0.066 0.000 0.928 156 N CB 0.642 39.096 38.487 -0.055 0.000 1.059 156 N HN 0.795 nan 8.380 nan 0.000 0.467 157 G N 2.119 110.907 108.800 -0.021 0.000 2.205 157 G HA2 -0.238 3.722 3.960 0.001 0.000 0.261 157 G HA3 -0.238 3.722 3.960 0.001 0.000 0.261 157 G C -0.119 174.763 174.900 -0.031 0.000 0.980 157 G CA 0.245 45.334 45.100 -0.019 0.000 0.632 157 G HN 0.603 nan 8.290 nan 0.000 0.533 158 K N 1.399 121.770 120.400 -0.048 0.000 2.118 158 K HA 0.454 4.775 4.320 0.001 0.000 0.267 158 K C 0.544 177.152 176.600 0.012 0.000 0.991 158 K CA -0.474 55.790 56.287 -0.039 0.000 0.916 158 K CB 1.046 33.463 32.500 -0.138 0.000 1.041 158 K HN 0.553 nan 8.250 nan 0.000 0.455 159 E N 0.782 120.984 120.200 0.004 0.000 2.373 159 E HA 0.317 4.667 4.350 0.001 0.000 0.267 159 E C -0.549 176.011 176.600 -0.067 0.000 1.032 159 E CA -0.333 56.028 56.400 -0.064 0.000 0.889 159 E CB 0.944 30.619 29.700 -0.041 0.000 0.984 159 E HN 0.522 nan 8.360 nan 0.000 0.425 160 A N 3.462 126.052 122.820 -0.383 0.000 2.365 160 A HA 0.446 4.766 4.320 0.001 0.000 0.318 160 A C -0.718 176.623 177.584 -0.404 0.000 1.091 160 A CA -0.777 50.928 52.037 -0.553 0.000 0.763 160 A CB 1.007 19.395 19.000 -1.021 0.000 1.248 160 A HN 0.655 nan 8.150 nan 0.000 0.442 161 N N 0.234 118.756 118.700 -0.296 0.000 2.419 161 N HA 0.569 5.310 4.740 0.001 0.000 0.277 161 N C -1.084 174.264 175.510 -0.269 0.000 1.006 161 N CA -0.071 52.850 53.050 -0.216 0.000 0.923 161 N CB 1.665 40.061 38.487 -0.151 0.000 1.140 161 N HN 0.379 nan 8.380 nan 0.000 0.488 162 V N 2.692 122.369 119.914 -0.395 0.000 2.680 162 V HA 0.555 4.676 4.120 0.001 0.000 0.309 162 V C -0.484 175.304 176.094 -0.511 0.000 1.052 162 V CA -0.741 61.257 62.300 -0.503 0.000 0.908 162 V CB 1.935 33.228 31.823 -0.882 0.000 1.001 162 V HN 0.272 nan 8.190 nan 0.000 0.431 163 V N 5.431 125.167 119.914 -0.296 0.000 2.588 163 V HA 0.587 4.708 4.120 0.001 0.000 0.304 163 V C -0.602 175.407 176.094 -0.141 0.000 1.042 163 V CA -0.413 61.757 62.300 -0.217 0.000 0.877 163 V CB 2.001 33.741 31.823 -0.138 0.000 0.996 163 V HN 0.701 nan 8.190 nan 0.000 0.425 164 I N 3.648 124.150 120.570 -0.112 0.000 2.478 164 I HA 0.797 4.967 4.170 0.001 0.000 0.287 164 I C -0.091 175.996 176.117 -0.050 0.000 1.042 164 I CA -0.497 60.782 61.300 -0.034 0.000 1.067 164 I CB 2.000 40.005 38.000 0.007 0.000 1.233 164 I HN 0.715 nan 8.210 nan 0.000 0.431 165 A N 5.897 128.658 122.820 -0.099 0.000 2.386 165 A HA 0.804 5.124 4.320 0.001 0.000 0.311 165 A C -1.659 175.752 177.584 -0.288 0.000 1.068 165 A CA -0.405 51.508 52.037 -0.207 0.000 0.743 165 A CB 1.513 20.426 19.000 -0.145 0.000 1.258 165 A HN 0.546 nan 8.150 nan 0.000 0.429 166 F N 2.708 122.214 119.950 -0.741 0.000 2.493 166 F HA 0.525 5.053 4.527 0.001 0.000 0.329 166 F C -0.356 175.245 175.800 -0.332 0.000 1.126 166 F CA -0.867 56.768 58.000 -0.608 0.000 0.937 166 F CB 1.615 40.003 39.000 -1.020 0.000 1.146 166 F HN 0.553 nan 8.300 nan 0.000 0.442 167 N N 4.432 122.598 118.700 -0.889 0.000 2.444 167 N HA 0.376 5.117 4.740 0.001 0.000 0.262 167 N C 0.227 175.238 175.510 -0.831 0.000 0.974 167 N CA 0.193 52.879 53.050 -0.608 0.000 0.933 167 N CB 1.900 40.157 38.487 -0.383 0.000 1.137 167 N HN 0.795 nan 8.380 nan 0.000 0.498 168 A N 3.473 126.000 122.820 -0.488 0.000 2.016 168 A HA 0.085 4.406 4.320 0.001 0.000 0.217 168 A C 1.924 179.407 177.584 -0.168 0.000 1.162 168 A CA 1.382 53.258 52.037 -0.269 0.000 0.662 168 A CB -0.377 18.645 19.000 0.037 0.000 0.812 168 A HN 0.713 nan 8.150 nan 0.000 0.450 169 A N -0.218 122.508 122.820 -0.157 0.000 1.969 169 A HA -0.040 4.280 4.320 0.001 0.000 0.218 169 A C 2.188 179.702 177.584 -0.117 0.000 1.169 169 A CA 2.214 54.190 52.037 -0.102 0.000 0.635 169 A CB -0.755 18.192 19.000 -0.088 0.000 0.810 169 A HN 0.700 nan 8.150 nan 0.000 0.445 170 T N -4.976 109.471 114.554 -0.177 0.000 3.010 170 T HA 0.139 4.489 4.350 0.001 0.000 0.257 170 T C 0.506 175.105 174.700 -0.169 0.000 1.020 170 T CA 0.289 62.299 62.100 -0.150 0.000 0.938 170 T CB -0.115 68.667 68.868 -0.144 0.000 1.049 170 T HN 0.374 nan 8.240 nan 0.000 0.522 171 N N 0.692 119.225 118.700 -0.279 0.000 2.708 171 N HA -0.127 4.614 4.740 0.001 0.000 0.249 171 N C -0.457 174.928 175.510 -0.208 0.000 1.097 171 N CA 0.428 53.323 53.050 -0.258 0.000 0.710 171 N CB -1.622 36.886 38.487 0.035 0.000 1.032 171 N HN 0.489 nan 8.380 nan 0.000 0.551 172 V N 0.962 120.670 119.914 -0.343 0.000 2.439 172 V HA 0.464 4.585 4.120 0.001 0.000 0.282 172 V C -0.040 175.962 176.094 -0.153 0.000 1.039 172 V CA -0.795 61.408 62.300 -0.161 0.000 0.913 172 V CB 1.739 33.479 31.823 -0.139 0.000 0.983 172 V HN 0.185 nan 8.190 nan 0.000 0.460 173 L N 6.469 127.731 121.223 0.065 0.000 2.272 173 L HA 0.638 4.979 4.340 0.001 0.000 0.289 173 L C 0.091 176.986 176.870 0.041 0.000 1.032 173 L CA 0.646 55.570 54.840 0.140 0.000 0.810 173 L CB 1.655 43.859 42.059 0.242 0.000 1.205 173 L HN 0.757 nan 8.230 nan 0.000 0.422 174 T N 4.132 118.685 114.554 -0.002 0.000 2.829 174 T HA 0.702 5.052 4.350 0.001 0.000 0.280 174 T C -0.781 173.919 174.700 -0.000 0.000 0.999 174 T CA -0.492 61.601 62.100 -0.013 0.000 0.983 174 T CB 1.741 70.582 68.868 -0.045 0.000 0.968 174 T HN 0.298 nan 8.240 nan 0.000 0.446 175 V N 3.012 122.930 119.914 0.007 0.000 2.588 175 V HA 0.757 4.878 4.120 0.001 0.000 0.304 175 V C -0.296 175.800 176.094 0.004 0.000 1.042 175 V CA -0.839 61.471 62.300 0.017 0.000 0.877 175 V CB 1.945 33.782 31.823 0.023 0.000 0.996 175 V HN 1.090 nan 8.190 nan 0.000 0.425 176 S N 5.222 120.915 115.700 -0.012 0.000 2.536 176 S HA 0.831 5.302 4.470 0.001 0.000 0.287 176 S C -1.290 173.288 174.600 -0.036 0.000 1.101 176 S CA -0.752 57.437 58.200 -0.019 0.000 0.950 176 S CB 2.250 65.428 63.200 -0.036 0.000 1.056 176 S HN 0.721 nan 8.310 nan 0.000 0.481 177 L N 2.050 123.250 121.223 -0.038 0.000 2.333 177 L HA 0.787 5.128 4.340 0.001 0.000 0.280 177 L C -1.025 175.760 176.870 -0.142 0.000 1.004 177 L CA -0.060 54.711 54.840 -0.114 0.000 0.820 177 L CB 1.106 43.098 42.059 -0.112 0.000 1.247 177 L HN 0.916 nan 8.230 nan 0.000 0.416 178 T N 5.174 119.611 114.554 -0.196 0.000 2.812 178 T HA 0.534 4.884 4.350 0.001 0.000 0.282 178 T C -0.925 173.662 174.700 -0.189 0.000 0.990 178 T CA -0.107 61.911 62.100 -0.136 0.000 0.960 178 T CB 0.772 69.596 68.868 -0.073 0.000 0.948 178 T HN 0.363 nan 8.240 nan 0.000 0.438 179 Y N 2.249 122.556 120.300 0.011 0.000 2.334 179 Y HA 0.461 5.012 4.550 0.001 0.000 0.328 179 Y C -1.340 174.553 175.900 -0.012 0.000 1.130 179 Y CA -2.138 55.955 58.100 -0.010 0.000 1.163 179 Y CB -0.047 38.420 38.460 0.011 0.000 1.207 179 Y HN 0.541 nan 8.280 nan 0.000 0.471 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.142 63.100 0.070 0.000 0.800 180 P CB 0.000 31.728 31.700 0.047 0.000 0.726