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 3g1p_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLTLTLTGTG GAQGVPAWGC ECAACARARR SPQYRRQPCS GVVKFNDAIT DATA SEQUENCE LIDAGLHDLA DRWSPGSFQQ FLLTHYHMDH VQGLFPLRWG VGDPIPVYGP DATA SEQUENCE PDEQGCDDLF KHPGLLDFSH TVEPFVVFDL QGLQVTPLPL NHSKLTFGYL DATA SEQUENCE LETAHSRVAW LSDTAGLPEK TLKFLRNNQP QVMVMDCSHP PRADAPRNHC DATA SEQUENCE DLNTVLALNQ VIRSPRVILT HISHQFDAWL MENALPSGFE VGFDGMEIGV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.663 174.600 0.105 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 3 L N 3.834 125.171 121.223 0.190 0.000 2.319 3 L HA 0.929 5.280 4.340 0.019 0.000 0.281 3 L C 0.081 177.022 176.870 0.117 0.000 1.005 3 L CA 0.249 55.230 54.840 0.237 0.000 0.828 3 L CB 1.607 43.800 42.059 0.224 0.000 1.227 3 L HN 0.824 nan 8.230 nan 0.000 0.415 4 T N 2.518 117.129 114.554 0.096 0.000 2.916 4 T HA 0.750 5.111 4.350 0.019 0.000 0.292 4 T C -1.127 173.606 174.700 0.055 0.000 1.055 4 T CA -0.783 61.355 62.100 0.064 0.000 1.009 4 T CB 1.705 70.603 68.868 0.050 0.000 1.118 4 T HN 0.605 nan 8.240 nan 0.000 0.497 5 L N 1.351 122.606 121.223 0.054 0.000 2.409 5 L HA 0.711 5.062 4.340 0.019 0.000 0.272 5 L C -0.766 176.139 176.870 0.059 0.000 0.980 5 L CA -0.090 54.788 54.840 0.063 0.000 0.826 5 L CB 2.224 44.349 42.059 0.110 0.000 1.268 5 L HN 0.958 nan 8.230 nan 0.000 0.407 6 T N 5.995 120.581 114.554 0.055 0.000 2.779 6 T HA 0.515 4.877 4.350 0.019 0.000 0.280 6 T C -0.160 174.585 174.700 0.076 0.000 0.987 6 T CA -0.345 61.780 62.100 0.041 0.000 0.966 6 T CB 0.959 69.851 68.868 0.040 0.000 0.933 6 T HN 0.459 nan 8.240 nan 0.000 0.442 7 L N 4.080 125.334 121.223 0.050 0.000 2.312 7 L HA 0.233 4.585 4.340 0.019 0.000 0.287 7 L C 1.874 178.783 176.870 0.066 0.000 1.091 7 L CA -0.484 54.422 54.840 0.109 0.000 0.846 7 L CB 0.172 42.240 42.059 0.015 0.000 1.219 7 L HN 0.867 nan 8.230 nan 0.000 0.439 8 T N -1.442 113.170 114.554 0.097 0.000 3.043 8 T HA 0.138 4.500 4.350 0.019 0.000 0.263 8 T C 0.813 175.547 174.700 0.057 0.000 1.094 8 T CA 0.377 62.516 62.100 0.065 0.000 1.127 8 T CB 0.302 69.212 68.868 0.070 0.000 0.905 8 T HN 0.606 nan 8.240 nan 0.000 0.490 9 G N 0.328 109.178 108.800 0.083 0.000 2.746 9 G HA2 0.478 4.449 3.960 0.019 0.000 0.297 9 G HA3 0.478 4.449 3.960 0.019 0.000 0.297 9 G C -0.029 174.915 174.900 0.073 0.000 1.426 9 G CA -0.215 44.919 45.100 0.057 0.000 0.989 9 G HN 0.195 nan 8.290 nan 0.000 0.520 10 T N -1.373 113.205 114.554 0.039 0.000 3.275 10 T HA 0.516 4.878 4.350 0.019 0.000 0.298 10 T C 0.861 175.553 174.700 -0.013 0.000 0.988 10 T CA 0.492 62.610 62.100 0.031 0.000 0.936 10 T CB 0.641 69.534 68.868 0.041 0.000 1.159 10 T HN 0.967 nan 8.240 nan 0.000 0.519 11 G N -0.207 108.552 108.800 -0.069 0.000 2.601 11 G HA2 0.721 4.692 3.960 0.019 0.000 0.317 11 G HA3 0.721 4.692 3.960 0.019 0.000 0.317 11 G C 0.047 174.696 174.900 -0.419 0.000 1.246 11 G CA -0.447 44.559 45.100 -0.157 0.000 1.012 11 G HN 0.451 nan 8.290 nan 0.000 0.494 12 G N -1.852 106.661 108.800 -0.478 0.000 2.642 12 G HA2 0.526 4.498 3.960 0.019 0.000 0.291 12 G HA3 0.526 4.498 3.960 0.019 0.000 0.291 12 G C 1.253 176.038 174.900 -0.191 0.000 1.345 12 G CA 0.584 45.323 45.100 -0.601 0.000 1.043 12 G HN 1.052 nan 8.290 nan 0.000 0.528 13 A N -1.205 121.586 122.820 -0.048 0.000 1.940 13 A HA -0.129 4.202 4.320 0.019 0.000 0.219 13 A C 2.193 179.772 177.584 -0.009 0.000 1.176 13 A CA 2.235 54.275 52.037 0.004 0.000 0.631 13 A CB -0.606 18.429 19.000 0.059 0.000 0.814 13 A HN 0.676 nan 8.150 nan 0.000 0.446 14 Q N -1.019 118.776 119.800 -0.007 0.000 2.123 14 Q HA 0.247 4.598 4.340 0.019 0.000 0.199 14 Q C 1.001 176.983 176.000 -0.031 0.000 0.966 14 Q CA 0.904 56.700 55.803 -0.011 0.000 0.845 14 Q CB -0.293 28.439 28.738 -0.010 0.000 0.907 14 Q HN 0.972 nan 8.270 nan 0.000 0.439 15 G N -0.543 108.232 108.800 -0.041 0.000 2.829 15 G HA2 -0.204 3.767 3.960 0.019 0.000 0.628 15 G HA3 -0.204 3.767 3.960 0.019 0.000 0.628 15 G C -1.005 173.887 174.900 -0.013 0.000 1.412 15 G CA -0.353 44.731 45.100 -0.027 0.000 0.864 15 G HN 0.328 nan 8.290 nan 0.000 0.544 16 V N 2.611 122.540 119.914 0.025 0.000 2.483 16 V HA 0.607 4.738 4.120 0.019 0.000 0.297 16 V C -1.753 174.382 176.094 0.068 0.000 1.027 16 V CA -0.926 61.407 62.300 0.056 0.000 0.855 16 V CB 2.171 34.054 31.823 0.100 0.000 0.995 16 V HN 0.837 nan 8.190 nan 0.000 0.424 17 P HA 0.297 nan 4.420 nan 0.000 0.275 17 P C -0.388 176.924 177.300 0.021 0.000 1.228 17 P CA -0.075 63.059 63.100 0.056 0.000 0.786 17 P CB 1.224 32.969 31.700 0.075 0.000 0.927 18 A N 3.459 126.231 122.820 -0.080 0.000 2.425 18 A HA 0.108 4.440 4.320 0.019 0.000 0.249 18 A C -0.295 177.324 177.584 0.058 0.000 1.084 18 A CA -0.463 51.502 52.037 -0.120 0.000 0.781 18 A CB -0.341 18.373 19.000 -0.477 0.000 1.019 18 A HN 0.634 nan 8.150 nan 0.000 0.490 19 W N 2.495 123.748 121.300 -0.078 0.000 2.397 19 W HA 0.396 5.066 4.660 0.017 0.000 0.327 19 W C 1.159 177.662 176.519 -0.027 0.000 1.421 19 W CA 1.055 58.377 57.345 -0.039 0.000 1.288 19 W CB -0.099 29.343 29.460 -0.029 0.000 1.312 19 W HN 1.650 nan 8.180 nan 0.000 0.559 20 G N 3.237 111.880 108.800 -0.262 0.000 2.179 20 G HA2 -0.339 3.632 3.960 0.019 0.000 0.260 20 G HA3 -0.339 3.632 3.960 0.019 0.000 0.260 20 G C 0.309 175.123 174.900 -0.143 0.000 0.977 20 G CA -0.076 44.816 45.100 -0.346 0.000 0.641 20 G HN 0.919 nan 8.290 nan 0.000 0.533 21 C N 1.130 120.397 119.300 -0.055 0.000 2.527 21 C HA 0.658 5.130 4.460 0.019 0.000 0.396 21 C C 1.202 176.208 174.990 0.027 0.000 1.289 21 C CA -0.230 58.793 59.018 0.010 0.000 2.047 21 C CB 0.638 28.413 27.740 0.058 0.000 2.568 21 C HN 0.400 nan 8.230 nan 0.000 0.573 22 E N 3.107 123.326 120.200 0.032 0.000 2.569 22 E HA 0.111 4.472 4.350 0.019 0.000 0.205 22 E C 0.855 177.478 176.600 0.039 0.000 1.006 22 E CA -0.058 56.357 56.400 0.025 0.000 0.985 22 E CB -0.077 29.624 29.700 0.003 0.000 1.060 22 E HN 0.881 nan 8.360 nan 0.000 0.460 23 C N -1.111 118.233 119.300 0.073 0.000 2.705 23 C HA 0.482 4.953 4.460 0.019 0.000 0.365 23 C C 2.271 177.286 174.990 0.041 0.000 1.353 23 C CA 0.135 59.190 59.018 0.061 0.000 2.339 23 C CB 0.711 28.500 27.740 0.082 0.000 2.576 23 C HN 0.405 nan 8.230 nan 0.000 0.716 24 A N 1.650 124.480 122.820 0.016 0.000 1.940 24 A HA 0.120 4.451 4.320 0.019 0.000 0.219 24 A C 2.397 179.971 177.584 -0.016 0.000 1.176 24 A CA 2.589 54.620 52.037 -0.010 0.000 0.631 24 A CB -1.312 17.672 19.000 -0.027 0.000 0.814 24 A HN 1.654 nan 8.150 nan 0.000 0.446 25 A N -1.258 121.570 122.820 0.013 0.000 1.897 25 A HA -0.099 4.233 4.320 0.019 0.000 0.215 25 A C 2.289 179.901 177.584 0.047 0.000 1.181 25 A CA 1.559 53.605 52.037 0.015 0.000 0.620 25 A CB -1.102 17.938 19.000 0.066 0.000 0.821 25 A HN 0.591 nan 8.150 nan 0.000 0.443 26 C N -1.059 118.297 119.300 0.092 0.000 2.466 26 C HA 0.151 4.623 4.460 0.019 0.000 0.278 26 C C 3.306 178.328 174.990 0.053 0.000 1.288 26 C CA 0.599 59.670 59.018 0.088 0.000 1.722 26 C CB -1.212 26.594 27.740 0.110 0.000 2.017 26 C HN 0.696 nan 8.230 nan 0.000 0.488 27 A N 0.716 123.557 122.820 0.034 0.000 1.902 27 A HA -0.237 4.094 4.320 0.019 0.000 0.217 27 A C 2.255 179.843 177.584 0.006 0.000 1.181 27 A CA 1.911 53.958 52.037 0.018 0.000 0.623 27 A CB -0.655 18.348 19.000 0.006 0.000 0.818 27 A HN 0.663 nan 8.150 nan 0.000 0.443 28 R N -0.330 120.156 120.500 -0.025 0.000 2.073 28 R HA -0.111 4.240 4.340 0.019 0.000 0.234 28 R C 2.233 178.541 176.300 0.013 0.000 1.134 28 R CA 1.559 57.620 56.100 -0.065 0.000 0.952 28 R CB -0.429 29.742 30.300 -0.215 0.000 0.850 28 R HN 0.419 nan 8.270 nan 0.000 0.433 29 A N 0.871 123.723 122.820 0.054 0.000 1.969 29 A HA -0.107 4.224 4.320 0.019 0.000 0.218 29 A C 2.121 179.766 177.584 0.102 0.000 1.169 29 A CA 1.108 53.223 52.037 0.130 0.000 0.635 29 A CB -0.357 18.722 19.000 0.131 0.000 0.810 29 A HN 0.350 nan 8.150 nan 0.000 0.445 30 R N -1.060 119.484 120.500 0.073 0.000 2.075 30 R HA -0.061 4.290 4.340 0.019 0.000 0.232 30 R C 2.506 178.841 176.300 0.058 0.000 1.126 30 R CA 1.436 57.574 56.100 0.064 0.000 0.963 30 R CB -0.251 30.081 30.300 0.053 0.000 0.858 30 R HN 0.551 nan 8.270 nan 0.000 0.435 31 R N 0.355 120.886 120.500 0.052 0.000 2.073 31 R HA 0.010 4.361 4.340 0.019 0.000 0.229 31 R C -0.131 176.208 176.300 0.063 0.000 1.120 31 R CA 1.116 57.243 56.100 0.045 0.000 0.967 31 R CB 0.296 30.614 30.300 0.029 0.000 0.862 31 R HN -0.020 nan 8.270 nan 0.000 0.436 32 S N 1.141 116.901 115.700 0.101 0.000 2.532 32 S HA 0.267 4.748 4.470 0.019 0.000 0.256 32 S C -2.260 172.433 174.600 0.155 0.000 1.298 32 S CA -1.261 57.024 58.200 0.142 0.000 1.166 32 S CB 1.976 65.325 63.200 0.248 0.000 1.022 32 S HN 0.123 nan 8.310 nan 0.000 0.480 33 P HA -0.213 nan 4.420 nan 0.000 0.221 33 P C 1.668 178.989 177.300 0.034 0.000 1.145 33 P CA 0.893 64.031 63.100 0.063 0.000 0.795 33 P CB 0.034 31.756 31.700 0.038 0.000 0.775 34 Q N -1.647 118.132 119.800 -0.035 0.000 2.291 34 Q HA -0.189 4.163 4.340 0.019 0.000 0.206 34 Q C 0.925 176.779 176.000 -0.242 0.000 0.976 34 Q CA 1.425 57.125 55.803 -0.171 0.000 0.875 34 Q CB -0.931 27.610 28.738 -0.328 0.000 0.927 34 Q HN 0.281 nan 8.270 nan 0.000 0.450 35 Y N 0.978 121.285 120.300 0.012 0.000 2.466 35 Y HA 0.251 4.812 4.550 0.018 0.000 0.272 35 Y C 0.539 176.464 175.900 0.042 0.000 1.169 35 Y CA -0.400 57.714 58.100 0.022 0.000 1.285 35 Y CB 0.379 38.844 38.460 0.007 0.000 1.078 35 Y HN -0.024 nan 8.280 nan 0.000 0.523 36 R N 1.230 121.818 120.500 0.147 0.000 2.643 36 R HA 0.248 4.600 4.340 0.019 0.000 0.270 36 R C -0.172 176.184 176.300 0.093 0.000 1.061 36 R CA 0.137 56.303 56.100 0.110 0.000 1.107 36 R CB 0.395 30.743 30.300 0.080 0.000 0.999 36 R HN 0.094 nan 8.270 nan 0.000 0.460 37 R N 2.503 123.049 120.500 0.077 0.000 2.422 37 R HA 0.159 4.510 4.340 0.019 0.000 0.307 37 R C -0.443 175.871 176.300 0.023 0.000 1.004 37 R CA -0.548 55.584 56.100 0.054 0.000 0.882 37 R CB 1.897 32.228 30.300 0.052 0.000 1.164 37 R HN 0.548 nan 8.270 nan 0.000 0.489 38 Q N 2.451 122.261 119.800 0.016 0.000 2.237 38 Q HA 0.307 4.659 4.340 0.019 0.000 0.219 38 Q C -2.230 173.755 176.000 -0.026 0.000 0.999 38 Q CA -2.044 53.758 55.803 -0.002 0.000 0.959 38 Q CB 0.519 29.251 28.738 -0.009 0.000 1.173 38 Q HN 0.207 nan 8.270 nan 0.000 0.527 39 P HA -0.075 nan 4.420 nan 0.000 0.265 39 P C -0.638 176.623 177.300 -0.066 0.000 1.193 39 P CA -0.098 62.946 63.100 -0.094 0.000 0.765 39 P CB 0.332 31.969 31.700 -0.105 0.000 0.823 40 C N 4.781 124.037 119.300 -0.073 0.000 2.409 40 C HA 0.297 4.769 4.460 0.019 0.000 0.398 40 C C 0.399 175.523 174.990 0.224 0.000 1.507 40 C CA 0.952 60.037 59.018 0.113 0.000 1.460 40 C CB -2.610 25.286 27.740 0.259 0.000 2.472 40 C HN 0.701 nan 8.230 nan 0.000 0.614 41 S N 4.234 120.134 115.700 0.333 0.000 2.595 41 S HA 0.856 5.337 4.470 0.019 0.000 0.270 41 S C -0.701 174.048 174.600 0.249 0.000 1.145 41 S CA -0.162 58.191 58.200 0.256 0.000 0.825 41 S CB 1.079 64.332 63.200 0.088 0.000 1.107 41 S HN 1.523 nan 8.310 nan 0.000 0.461 42 G N -0.411 108.341 108.800 -0.080 0.000 2.690 42 G HA2 0.662 4.633 3.960 0.019 0.000 0.291 42 G HA3 0.662 4.633 3.960 0.019 0.000 0.291 42 G C -1.959 172.823 174.900 -0.197 0.000 1.403 42 G CA -0.803 44.222 45.100 -0.125 0.000 0.864 42 G HN 1.125 nan 8.290 nan 0.000 0.480 43 V N 0.544 120.399 119.914 -0.099 0.000 2.483 43 V HA 0.491 4.622 4.120 0.019 0.000 0.297 43 V C -0.314 175.732 176.094 -0.080 0.000 1.027 43 V CA -0.665 61.570 62.300 -0.107 0.000 0.855 43 V CB 1.568 33.412 31.823 0.035 0.000 0.995 43 V HN 0.601 nan 8.190 nan 0.000 0.424 44 V N 5.468 125.304 119.914 -0.129 0.000 2.394 44 V HA 0.465 4.597 4.120 0.019 0.000 0.282 44 V C 0.014 176.094 176.094 -0.024 0.000 1.031 44 V CA -0.785 61.472 62.300 -0.072 0.000 0.881 44 V CB 1.570 33.321 31.823 -0.120 0.000 0.982 44 V HN 0.789 nan 8.190 nan 0.000 0.451 45 K N 5.006 125.429 120.400 0.037 0.000 2.394 45 K HA 0.496 4.828 4.320 0.019 0.000 0.260 45 K C -1.360 175.321 176.600 0.136 0.000 0.967 45 K CA -0.441 55.886 56.287 0.066 0.000 0.855 45 K CB 1.868 34.404 32.500 0.060 0.000 1.101 45 K HN 0.548 nan 8.250 nan 0.000 0.433 46 F N 5.233 125.157 119.950 -0.044 0.000 2.445 46 F HA 0.287 4.825 4.527 0.018 0.000 0.348 46 F C 0.304 176.084 175.800 -0.034 0.000 1.125 46 F CA -0.347 57.627 58.000 -0.043 0.000 0.983 46 F CB 0.128 39.089 39.000 -0.064 0.000 1.198 46 F HN 0.632 nan 8.300 nan 0.000 0.436 47 N N 3.094 121.485 118.700 -0.515 0.000 1.293 47 N HA -0.325 4.426 4.740 0.019 0.000 0.140 47 N C 0.554 175.950 175.510 -0.190 0.000 0.753 47 N CA 1.931 54.725 53.050 -0.426 0.000 0.979 47 N CB -0.781 37.335 38.487 -0.617 0.000 1.228 47 N HN 0.624 nan 8.380 nan 0.000 0.509 48 D N 1.038 121.347 120.400 -0.151 0.000 2.305 48 D HA 0.345 4.997 4.640 0.019 0.000 0.206 48 D C 0.488 176.772 176.300 -0.026 0.000 0.974 48 D CA 0.958 54.918 54.000 -0.067 0.000 0.871 48 D CB -0.127 40.639 40.800 -0.057 0.000 0.947 48 D HN 0.643 nan 8.370 nan 0.000 0.516 49 A N 0.572 123.379 122.820 -0.023 0.000 2.354 49 A HA 0.569 4.900 4.320 0.019 0.000 0.269 49 A C -0.124 177.469 177.584 0.015 0.000 1.109 49 A CA -0.268 51.773 52.037 0.006 0.000 0.800 49 A CB 0.357 19.376 19.000 0.031 0.000 1.045 49 A HN 0.099 nan 8.150 nan 0.000 0.489 50 I N 1.511 122.071 120.570 -0.016 0.000 2.436 50 I HA 0.351 4.533 4.170 0.019 0.000 0.289 50 I C -0.356 175.677 176.117 -0.141 0.000 1.010 50 I CA -0.227 61.036 61.300 -0.062 0.000 1.098 50 I CB 2.475 40.441 38.000 -0.055 0.000 1.266 50 I HN 0.547 nan 8.210 nan 0.000 0.434 51 T N 6.643 121.078 114.554 -0.199 0.000 2.807 51 T HA 0.515 4.876 4.350 0.019 0.000 0.279 51 T C -0.515 173.951 174.700 -0.391 0.000 0.993 51 T CA -0.494 61.447 62.100 -0.265 0.000 0.970 51 T CB 1.470 70.197 68.868 -0.235 0.000 0.950 51 T HN 0.090 nan 8.240 nan 0.000 0.441 52 L N 3.884 124.788 121.223 -0.532 0.000 2.255 52 L HA 0.469 4.820 4.340 0.019 0.000 0.289 52 L C -0.029 176.674 176.870 -0.279 0.000 1.046 52 L CA -0.239 54.270 54.840 -0.551 0.000 0.816 52 L CB 0.492 41.967 42.059 -0.973 0.000 1.197 52 L HN 0.629 nan 8.230 nan 0.000 0.427 53 I N 4.616 124.989 120.570 -0.327 0.000 2.322 53 I HA 0.184 4.366 4.170 0.019 0.000 0.292 53 I C -0.304 175.708 176.117 -0.175 0.000 1.060 53 I CA -0.303 60.778 61.300 -0.365 0.000 1.309 53 I CB 0.160 37.648 38.000 -0.853 0.000 1.415 53 I HN 0.600 nan 8.210 nan 0.000 0.492 54 D N 4.844 125.241 120.400 -0.006 0.000 10.579 54 D HA -0.192 4.459 4.640 0.019 0.000 0.361 54 D C -0.268 176.067 176.300 0.058 0.000 3.052 54 D CA 1.004 55.048 54.000 0.073 0.000 2.480 54 D CB -0.069 40.857 40.800 0.211 0.000 1.162 54 D HN 0.761 nan 8.370 nan 0.000 0.997 55 A N 0.199 123.022 122.820 0.004 0.000 3.106 55 A HA 0.610 4.941 4.320 0.019 0.000 0.227 55 A C 1.071 178.650 177.584 -0.008 0.000 0.920 55 A CA 0.654 52.679 52.037 -0.021 0.000 1.088 55 A CB 0.248 19.099 19.000 -0.248 0.000 1.233 55 A HN 0.623 nan 8.150 nan 0.000 0.503 56 G N -0.173 108.618 108.800 -0.014 0.000 2.777 56 G HA2 0.278 4.249 3.960 0.019 0.000 0.211 56 G HA3 0.278 4.249 3.960 0.019 0.000 0.211 56 G C 0.643 175.551 174.900 0.013 0.000 1.149 56 G CA 0.120 45.208 45.100 -0.020 0.000 0.785 56 G HN 0.466 nan 8.290 nan 0.000 0.536 57 L N 1.055 122.284 121.223 0.010 0.000 2.456 57 L HA 0.197 4.549 4.340 0.019 0.000 0.272 57 L C 1.425 178.302 176.870 0.013 0.000 1.189 57 L CA -0.454 54.369 54.840 -0.028 0.000 0.846 57 L CB 0.806 42.843 42.059 -0.037 0.000 1.111 57 L HN 0.444 nan 8.230 nan 0.000 0.475 58 H N -1.000 118.098 119.070 0.046 0.000 2.539 58 H HA 0.044 4.603 4.556 0.005 0.000 0.269 58 H C 0.182 175.549 175.328 0.065 0.000 0.980 58 H CA -0.073 56.007 56.048 0.053 0.000 1.152 58 H CB -0.182 29.598 29.762 0.030 0.000 1.407 58 H HN 0.643 nan 8.280 nan 0.000 0.564 59 D N 0.527 120.877 120.400 -0.084 0.000 2.623 59 D HA 0.021 4.672 4.640 0.019 0.000 0.252 59 D C 1.089 177.426 176.300 0.062 0.000 1.294 59 D CA -0.407 53.601 54.000 0.013 0.000 0.824 59 D CB -0.638 40.111 40.800 -0.084 0.000 1.070 59 D HN 0.402 nan 8.370 nan 0.000 0.487 60 L N 0.480 121.780 121.223 0.127 0.000 2.127 60 L HA -0.101 4.251 4.340 0.019 0.000 0.211 60 L C 2.494 179.525 176.870 0.268 0.000 1.089 60 L CA 1.547 56.535 54.840 0.247 0.000 0.757 60 L CB -0.309 41.907 42.059 0.262 0.000 0.899 60 L HN 0.182 nan 8.230 nan 0.000 0.434 61 A N -0.667 122.274 122.820 0.202 0.000 2.121 61 A HA -0.169 4.163 4.320 0.019 0.000 0.218 61 A C 1.709 179.374 177.584 0.135 0.000 1.154 61 A CA 1.565 53.716 52.037 0.189 0.000 0.679 61 A CB -0.263 18.834 19.000 0.162 0.000 0.795 61 A HN 0.373 nan 8.150 nan 0.000 0.458 62 D N -0.969 119.483 120.400 0.087 0.000 2.366 62 D HA 0.044 4.696 4.640 0.019 0.000 0.205 62 D C 1.933 178.197 176.300 -0.060 0.000 1.022 62 D CA 0.445 54.460 54.000 0.024 0.000 0.868 62 D CB -0.083 40.728 40.800 0.017 0.000 0.953 62 D HN 0.450 nan 8.370 nan 0.000 0.514 63 R N -0.855 119.581 120.500 -0.108 0.000 2.210 63 R HA 0.106 4.458 4.340 0.019 0.000 0.203 63 R C 0.075 175.954 176.300 -0.702 0.000 1.010 63 R CA 0.507 56.346 56.100 -0.434 0.000 1.008 63 R CB 0.411 30.409 30.300 -0.504 0.000 0.923 63 R HN 0.075 nan 8.270 nan 0.000 0.469 64 W N -0.217 121.108 121.300 0.041 0.000 3.033 64 W HA 0.356 5.032 4.660 0.027 0.000 0.336 64 W C -0.429 176.167 176.519 0.128 0.000 1.173 64 W CA -0.878 56.527 57.345 0.100 0.000 1.185 64 W CB 1.347 30.890 29.460 0.138 0.000 1.425 64 W HN -0.217 nan 8.180 nan 0.000 0.536 65 S N 0.598 116.520 115.700 0.369 0.000 2.664 65 S HA 0.713 5.195 4.470 0.019 0.000 0.304 65 S C -2.791 171.919 174.600 0.184 0.000 1.099 65 S CA -1.849 56.487 58.200 0.228 0.000 1.003 65 S CB 1.606 64.884 63.200 0.131 0.000 1.092 65 S HN 0.135 nan 8.310 nan 0.000 0.525 66 P HA 0.290 nan 4.420 nan 0.000 0.263 66 P C 0.977 178.218 177.300 -0.099 0.000 1.195 66 P CA 1.273 64.352 63.100 -0.035 0.000 0.762 66 P CB 0.149 31.845 31.700 -0.006 0.000 0.799 67 G N 2.728 111.368 108.800 -0.265 0.000 2.194 67 G HA2 -0.289 3.683 3.960 0.019 0.000 0.236 67 G HA3 -0.289 3.683 3.960 0.019 0.000 0.236 67 G C 1.038 175.845 174.900 -0.155 0.000 0.987 67 G CA 0.408 45.374 45.100 -0.223 0.000 0.635 67 G HN 0.593 nan 8.290 nan 0.000 0.520 68 S N -0.453 115.213 115.700 -0.057 0.000 2.558 68 S HA 0.576 5.057 4.470 0.019 0.000 0.217 68 S C 0.616 175.347 174.600 0.219 0.000 0.975 68 S CA 0.687 58.982 58.200 0.158 0.000 0.912 68 S CB -0.361 63.055 63.200 0.360 0.000 0.776 68 S HN 1.602 nan 8.310 nan 0.000 0.526 69 F N -1.558 118.317 119.950 -0.124 0.000 2.643 69 F HA 0.831 5.370 4.527 0.020 0.000 0.314 69 F C 0.636 176.276 175.800 -0.268 0.000 1.096 69 F CA -1.420 56.398 58.000 -0.303 0.000 0.953 69 F CB 1.035 39.601 39.000 -0.724 0.000 1.345 69 F HN -0.364 nan 8.300 nan 0.000 0.468 70 Q N 0.138 119.851 119.800 -0.145 0.000 2.259 70 Q HA 0.199 4.551 4.340 0.019 0.000 0.201 70 Q C -0.392 175.502 176.000 -0.175 0.000 0.938 70 Q CA 1.164 56.860 55.803 -0.179 0.000 0.872 70 Q CB 0.182 28.864 28.738 -0.094 0.000 0.971 70 Q HN 0.693 nan 8.270 nan 0.000 0.494 71 Q N -1.526 118.231 119.800 -0.072 0.000 2.633 71 Q HA 0.288 4.640 4.340 0.019 0.000 0.289 71 Q C -1.341 174.624 176.000 -0.057 0.000 0.940 71 Q CA -0.610 55.184 55.803 -0.016 0.000 0.785 71 Q CB 0.210 29.012 28.738 0.106 0.000 1.467 71 Q HN 0.016 nan 8.270 nan 0.000 0.401 72 F N 0.780 120.787 119.950 0.094 0.000 2.379 72 F HA 0.569 5.106 4.527 0.016 0.000 0.332 72 F C 0.004 175.806 175.800 0.004 0.000 1.096 72 F CA -0.789 57.204 58.000 -0.013 0.000 1.105 72 F CB 1.301 40.283 39.000 -0.030 0.000 1.189 72 F HN 0.456 nan 8.300 nan 0.000 0.515 73 L N 4.844 126.133 121.223 0.109 0.000 2.372 73 L HA 0.535 4.886 4.340 0.019 0.000 0.273 73 L C -1.453 175.430 176.870 0.021 0.000 0.989 73 L CA -0.348 54.486 54.840 -0.009 0.000 0.841 73 L CB 0.914 42.810 42.059 -0.271 0.000 1.225 73 L HN 0.430 nan 8.230 nan 0.000 0.414 74 L N 4.030 125.316 121.223 0.104 0.000 2.322 74 L HA 0.489 4.840 4.340 0.019 0.000 0.279 74 L C 1.352 178.373 176.870 0.252 0.000 1.036 74 L CA -0.258 54.633 54.840 0.085 0.000 0.807 74 L CB 1.865 43.857 42.059 -0.112 0.000 1.226 74 L HN 0.776 nan 8.230 nan 0.000 0.433 75 T N -2.614 112.101 114.554 0.268 0.000 2.894 75 T HA 0.028 4.389 4.350 0.019 0.000 0.258 75 T C 0.479 175.287 174.700 0.180 0.000 1.043 75 T CA 0.687 62.975 62.100 0.314 0.000 1.141 75 T CB -0.030 69.060 68.868 0.370 0.000 0.873 75 T HN 0.780 nan 8.240 nan 0.000 0.449 76 H N -1.773 117.198 119.070 -0.165 0.000 2.917 76 H HA 0.231 4.799 4.556 0.019 0.000 0.299 76 H C -1.503 173.660 175.328 -0.274 0.000 1.418 76 H CA -1.323 54.606 56.048 -0.199 0.000 1.138 76 H CB -0.074 29.586 29.762 -0.170 0.000 1.830 76 H HN 0.044 nan 8.280 nan 0.000 0.514 77 Y N -0.267 119.941 120.300 -0.153 0.000 2.571 77 Y HA 0.208 4.770 4.550 0.020 0.000 0.275 77 Y C 0.709 176.532 175.900 -0.127 0.000 1.179 77 Y CA -0.278 57.722 58.100 -0.166 0.000 1.242 77 Y CB -0.211 38.138 38.460 -0.185 0.000 1.126 77 Y HN 0.528 nan 8.280 nan 0.000 0.524 78 H N -0.173 118.822 119.070 -0.125 0.000 2.972 78 H HA -0.097 4.471 4.556 0.019 0.000 0.343 78 H C 1.547 176.908 175.328 0.054 0.000 1.054 78 H CA -0.214 55.840 56.048 0.010 0.000 1.412 78 H CB 0.938 30.764 29.762 0.106 0.000 1.385 78 H HN 0.203 nan 8.280 nan 0.000 0.600 79 M N 2.434 122.183 119.600 0.248 0.000 2.106 79 M HA -0.215 4.277 4.480 0.019 0.000 0.259 79 M C 1.658 178.049 176.300 0.151 0.000 1.068 79 M CA 1.905 57.308 55.300 0.172 0.000 1.100 79 M CB -0.245 32.418 32.600 0.106 0.000 1.351 79 M HN 0.791 nan 8.290 nan 0.000 0.404 80 D N -2.190 118.310 120.400 0.167 0.000 2.378 80 D HA -0.206 4.446 4.640 0.019 0.000 0.222 80 D C 1.259 177.529 176.300 -0.050 0.000 0.980 80 D CA 1.264 55.312 54.000 0.080 0.000 0.907 80 D CB -0.954 39.891 40.800 0.075 0.000 0.899 80 D HN 0.600 nan 8.370 nan 0.000 0.527 81 H N -0.585 118.496 119.070 0.019 0.000 2.827 81 H HA 0.192 4.762 4.556 0.022 0.000 0.269 81 H C 1.392 176.677 175.328 -0.072 0.000 1.031 81 H CA 0.703 56.731 56.048 -0.033 0.000 1.202 81 H CB 1.555 31.215 29.762 -0.169 0.000 1.511 81 H HN 0.200 nan 8.280 nan 0.000 0.517 82 V N -1.499 118.450 119.914 0.059 0.000 3.382 82 V HA 0.003 4.135 4.120 0.019 0.000 0.296 82 V C 1.948 178.122 176.094 0.134 0.000 1.529 82 V CA 0.047 62.354 62.300 0.011 0.000 1.048 82 V CB 0.652 32.465 31.823 -0.017 0.000 0.878 82 V HN 0.194 nan 8.190 nan 0.000 0.442 83 Q N 2.244 122.171 119.800 0.212 0.000 2.234 83 Q HA -0.069 4.283 4.340 0.019 0.000 0.206 83 Q C 1.899 178.095 176.000 0.326 0.000 0.980 83 Q CA 2.243 58.248 55.803 0.337 0.000 0.869 83 Q CB -0.758 28.072 28.738 0.152 0.000 0.912 83 Q HN 0.626 nan 8.270 nan 0.000 0.436 84 G N 1.231 110.126 108.800 0.158 0.000 2.679 84 G HA2 -0.024 3.948 3.960 0.019 0.000 0.212 84 G HA3 -0.024 3.948 3.960 0.019 0.000 0.212 84 G C 1.324 176.261 174.900 0.063 0.000 1.137 84 G CA 0.086 45.261 45.100 0.125 0.000 0.787 84 G HN 0.260 nan 8.290 nan 0.000 0.534 85 L N -0.863 120.332 121.223 -0.048 0.000 2.313 85 L HA 0.140 4.491 4.340 0.019 0.000 0.214 85 L C 2.350 179.106 176.870 -0.191 0.000 1.119 85 L CA 0.238 54.944 54.840 -0.223 0.000 0.809 85 L CB -0.313 41.514 42.059 -0.386 0.000 0.933 85 L HN 0.139 nan 8.230 nan 0.000 0.449 86 F N 0.715 120.651 119.950 -0.023 0.000 2.134 86 F HA -0.094 4.443 4.527 0.017 0.000 0.299 86 F C -0.251 175.549 175.800 0.001 0.000 1.097 86 F CA 1.031 59.020 58.000 -0.019 0.000 1.264 86 F CB -1.801 37.213 39.000 0.023 0.000 1.001 86 F HN 0.127 nan 8.300 nan 0.000 0.479 87 P HA -0.021 nan 4.420 nan 0.000 0.242 87 P C 1.120 178.499 177.300 0.131 0.000 1.197 87 P CA 1.152 64.357 63.100 0.176 0.000 0.765 87 P CB -0.011 31.793 31.700 0.174 0.000 0.936 88 L N -0.932 120.328 121.223 0.063 0.000 2.500 88 L HA 0.172 4.523 4.340 0.019 0.000 0.219 88 L C 2.498 179.344 176.870 -0.041 0.000 1.057 88 L CA 0.198 55.075 54.840 0.062 0.000 0.854 88 L CB -0.370 41.752 42.059 0.105 0.000 1.078 88 L HN -0.044 nan 8.230 nan 0.000 0.480 89 R N 0.146 120.502 120.500 -0.240 0.000 2.152 89 R HA -0.160 4.191 4.340 0.019 0.000 0.232 89 R C 1.061 177.095 176.300 -0.444 0.000 1.117 89 R CA 1.418 57.242 56.100 -0.461 0.000 0.981 89 R CB -0.633 29.208 30.300 -0.764 0.000 0.870 89 R HN 0.365 nan 8.270 nan 0.000 0.451 90 W N 2.153 123.500 121.300 0.078 0.000 3.391 90 W HA 0.357 5.027 4.660 0.017 0.000 0.372 90 W C 0.770 177.324 176.519 0.059 0.000 1.171 90 W CA -0.680 56.704 57.345 0.065 0.000 1.862 90 W CB 0.256 29.753 29.460 0.062 0.000 1.048 90 W HN 0.181 nan 8.180 nan 0.000 0.726 91 G N 0.451 109.371 108.800 0.201 0.000 2.653 91 G HA2 0.340 4.312 3.960 0.019 0.000 0.265 91 G HA3 0.340 4.312 3.960 0.019 0.000 0.265 91 G C -0.703 174.275 174.900 0.130 0.000 1.237 91 G CA -0.377 44.815 45.100 0.153 0.000 0.946 91 G HN -0.151 nan 8.290 nan 0.000 0.522 92 V N 0.538 120.510 119.914 0.096 0.000 2.384 92 V HA 0.812 4.943 4.120 0.019 0.000 0.287 92 V C 0.719 176.840 176.094 0.045 0.000 1.020 92 V CA 0.740 63.084 62.300 0.072 0.000 0.850 92 V CB 0.444 32.305 31.823 0.064 0.000 0.987 92 V HN 1.489 nan 8.190 nan 0.000 0.436 93 G N 3.781 112.599 108.800 0.030 0.000 2.341 93 G HA2 0.210 4.182 3.960 0.019 0.000 0.293 93 G HA3 0.210 4.182 3.960 0.019 0.000 0.293 93 G C -1.785 173.108 174.900 -0.012 0.000 1.298 93 G CA -0.886 44.215 45.100 0.002 0.000 0.868 93 G HN 0.456 nan 8.290 nan 0.000 0.540 94 D N 0.964 121.343 120.400 -0.036 0.000 2.357 94 D HA 0.454 5.106 4.640 0.019 0.000 0.242 94 D C -1.931 174.333 176.300 -0.061 0.000 1.153 94 D CA -0.382 53.591 54.000 -0.044 0.000 0.918 94 D CB 0.609 41.374 40.800 -0.058 0.000 1.181 94 D HN 0.109 nan 8.370 nan 0.000 0.435 95 P HA 0.116 nan 4.420 nan 0.000 0.266 95 P C -0.418 176.823 177.300 -0.100 0.000 1.195 95 P CA 0.243 63.305 63.100 -0.063 0.000 0.768 95 P CB 0.468 32.142 31.700 -0.042 0.000 0.838 96 I N 4.906 125.408 120.570 -0.114 0.000 2.355 96 I HA 0.280 4.461 4.170 0.019 0.000 0.288 96 I C -2.255 173.795 176.117 -0.110 0.000 0.999 96 I CA -2.781 58.435 61.300 -0.141 0.000 1.163 96 I CB 1.847 39.779 38.000 -0.113 0.000 1.316 96 I HN 0.111 nan 8.210 nan 0.000 0.454 97 P HA 0.082 nan 4.420 nan 0.000 0.268 97 P C -0.790 176.448 177.300 -0.103 0.000 1.204 97 P CA -0.090 62.872 63.100 -0.230 0.000 0.768 97 P CB 0.741 32.142 31.700 -0.499 0.000 0.842 98 V N 5.148 124.977 119.914 -0.142 0.000 2.349 98 V HA 0.265 4.397 4.120 0.019 0.000 0.284 98 V C -0.520 175.566 176.094 -0.014 0.000 1.014 98 V CA -0.546 61.740 62.300 -0.022 0.000 0.826 98 V CB -0.005 31.685 31.823 -0.221 0.000 1.009 98 V HN 0.422 nan 8.190 nan 0.000 0.431 99 Y N 2.873 123.194 120.300 0.035 0.000 2.304 99 Y HA 0.771 5.332 4.550 0.018 0.000 0.328 99 Y C 0.980 176.932 175.900 0.087 0.000 1.123 99 Y CA 0.588 58.690 58.100 0.003 0.000 1.218 99 Y CB 1.957 40.343 38.460 -0.123 0.000 1.207 99 Y HN 0.799 nan 8.280 nan 0.000 0.495 100 G N 2.534 111.498 108.800 0.273 0.000 2.342 100 G HA2 0.305 4.276 3.960 0.019 0.000 0.297 100 G HA3 0.305 4.276 3.960 0.019 0.000 0.297 100 G C -3.375 171.676 174.900 0.251 0.000 1.313 100 G CA -1.253 44.032 45.100 0.309 0.000 0.830 100 G HN 0.270 nan 8.290 nan 0.000 0.506 101 P HA 0.285 nan 4.420 nan 0.000 0.274 101 P C -2.433 174.853 177.300 -0.024 0.000 1.231 101 P CA -1.239 61.658 63.100 -0.338 0.000 0.790 101 P CB 0.895 32.051 31.700 -0.908 0.000 0.951 102 P HA 0.053 nan 4.420 nan 0.000 0.225 102 P C -0.142 177.148 177.300 -0.017 0.000 1.768 102 P CA 0.170 63.272 63.100 0.004 0.000 0.943 102 P CB -0.391 31.325 31.700 0.027 0.000 1.936 103 D N 1.192 121.593 120.400 0.002 0.000 2.371 103 D HA -0.011 4.641 4.640 0.019 0.000 0.256 103 D C 0.818 177.112 176.300 -0.010 0.000 1.193 103 D CA 0.154 54.130 54.000 -0.040 0.000 0.881 103 D CB 0.922 41.685 40.800 -0.062 0.000 1.143 103 D HN 0.198 nan 8.370 nan 0.000 0.473 104 E N 1.918 122.107 120.200 -0.019 0.000 2.285 104 E HA -0.115 4.246 4.350 0.019 0.000 0.194 104 E C 1.292 177.932 176.600 0.066 0.000 0.997 104 E CA 0.510 56.923 56.400 0.023 0.000 0.845 104 E CB 0.448 30.138 29.700 -0.018 0.000 0.782 104 E HN 0.481 nan 8.360 nan 0.000 0.491 105 Q N -0.608 119.132 119.800 -0.100 0.000 2.324 105 Q HA 0.123 4.475 4.340 0.019 0.000 0.207 105 Q C 1.299 176.858 176.000 -0.734 0.000 0.928 105 Q CA 0.915 56.572 55.803 -0.243 0.000 0.890 105 Q CB 0.682 29.300 28.738 -0.200 0.000 1.001 105 Q HN 0.255 nan 8.270 nan 0.000 0.517 106 G N 0.882 109.009 108.800 -1.122 0.000 2.512 106 G HA2 -0.306 3.666 3.960 0.019 0.000 0.254 106 G HA3 -0.306 3.666 3.960 0.019 0.000 0.254 106 G C -0.328 174.056 174.900 -0.860 0.000 1.199 106 G CA -0.094 43.817 45.100 -1.981 0.000 0.941 106 G HN 0.495 nan 8.290 nan 0.000 0.569 107 C N 0.453 119.376 119.300 -0.629 0.000 2.481 107 C HA 0.653 5.124 4.460 0.019 0.000 0.324 107 C C 0.742 175.701 174.990 -0.052 0.000 1.170 107 C CA 1.145 60.070 59.018 -0.156 0.000 1.361 107 C CB 0.430 28.229 27.740 0.098 0.000 1.977 107 C HN 1.690 nan 8.230 nan 0.000 0.459 108 D N 2.646 123.044 120.400 -0.005 0.000 3.424 108 D HA -0.270 4.382 4.640 0.019 0.000 0.162 108 D C 0.450 176.760 176.300 0.016 0.000 1.055 108 D CA 2.569 56.601 54.000 0.053 0.000 1.016 108 D CB -0.095 40.800 40.800 0.158 0.000 0.500 108 D HN 0.839 nan 8.370 nan 0.000 0.501 109 D N 0.089 120.574 120.400 0.141 0.000 2.491 109 D HA 0.089 4.741 4.640 0.019 0.000 0.228 109 D C 1.922 178.258 176.300 0.060 0.000 1.183 109 D CA -0.065 53.997 54.000 0.102 0.000 0.827 109 D CB -0.623 40.325 40.800 0.246 0.000 0.989 109 D HN 0.504 nan 8.370 nan 0.000 0.494 110 L N -0.483 120.685 121.223 -0.093 0.000 2.012 110 L HA -0.183 4.169 4.340 0.019 0.000 0.210 110 L C 1.989 178.819 176.870 -0.067 0.000 1.073 110 L CA 1.127 55.844 54.840 -0.205 0.000 0.748 110 L CB -0.471 41.302 42.059 -0.477 0.000 0.891 110 L HN 0.046 nan 8.230 nan 0.000 0.431 111 F N 0.431 120.153 119.950 -0.380 0.000 2.146 111 F HA -0.142 4.396 4.527 0.019 0.000 0.298 111 F C 2.525 178.213 175.800 -0.186 0.000 1.096 111 F CA 1.022 58.813 58.000 -0.348 0.000 1.275 111 F CB -0.828 37.944 39.000 -0.379 0.000 1.008 111 F HN 0.012 nan 8.300 nan 0.000 0.480 112 K N -1.004 119.382 120.400 -0.022 0.000 2.097 112 K HA -0.113 4.218 4.320 0.019 0.000 0.205 112 K C 0.086 176.500 176.600 -0.311 0.000 1.050 112 K CA 1.105 57.254 56.287 -0.231 0.000 0.938 112 K CB -0.142 32.116 32.500 -0.402 0.000 0.718 112 K HN 0.224 nan 8.250 nan 0.000 0.442 113 H N -0.211 118.947 119.070 0.146 0.000 2.348 113 H HA 0.151 4.718 4.556 0.019 0.000 0.232 113 H C -2.083 173.274 175.328 0.048 0.000 1.419 113 H CA -1.906 54.267 56.048 0.209 0.000 1.416 113 H CB 0.979 30.967 29.762 0.376 0.000 1.510 113 H HN 0.116 nan 8.280 nan 0.000 0.507 114 P HA 0.031 nan 4.420 nan 0.000 0.240 114 P C 1.239 178.461 177.300 -0.129 0.000 1.190 114 P CA 1.076 64.242 63.100 0.110 0.000 0.781 114 P CB 1.104 32.965 31.700 0.268 0.000 0.931 115 G N 2.033 110.757 108.800 -0.127 0.000 2.622 115 G HA2 -0.347 3.625 3.960 0.019 0.000 0.307 115 G HA3 -0.347 3.625 3.960 0.019 0.000 0.307 115 G C 0.648 175.525 174.900 -0.037 0.000 1.226 115 G CA 0.824 45.859 45.100 -0.109 0.000 0.997 115 G HN 0.359 nan 8.290 nan 0.000 0.551 116 L N -0.073 121.109 121.223 -0.068 0.000 2.599 116 L HA 0.560 4.911 4.340 0.019 0.000 0.230 116 L C 1.218 178.023 176.870 -0.108 0.000 1.141 116 L CA 0.500 55.311 54.840 -0.050 0.000 0.877 116 L CB -0.718 41.329 42.059 -0.020 0.000 1.009 116 L HN 0.391 nan 8.230 nan 0.000 0.447 117 L N 1.368 122.481 121.223 -0.183 0.000 2.331 117 L HA 0.320 4.672 4.340 0.019 0.000 0.278 117 L C -0.213 176.426 176.870 -0.385 0.000 1.106 117 L CA -0.093 54.536 54.840 -0.352 0.000 0.824 117 L CB 0.720 42.423 42.059 -0.592 0.000 1.142 117 L HN 0.038 nan 8.230 nan 0.000 0.443 118 D N 2.708 122.894 120.400 -0.358 0.000 2.473 118 D HA 0.194 4.846 4.640 0.019 0.000 0.226 118 D C 0.196 176.353 176.300 -0.239 0.000 1.089 118 D CA -0.357 53.515 54.000 -0.213 0.000 0.883 118 D CB 0.593 41.357 40.800 -0.060 0.000 1.029 118 D HN 0.228 nan 8.370 nan 0.000 0.517 119 F N 1.162 121.060 119.950 -0.086 0.000 2.773 119 F HA 0.004 4.542 4.527 0.018 0.000 0.304 119 F C 2.479 178.133 175.800 -0.243 0.000 1.129 119 F CA 0.053 57.980 58.000 -0.123 0.000 1.378 119 F CB -0.084 38.796 39.000 -0.201 0.000 1.095 119 F HN 0.321 nan 8.300 nan 0.000 0.565 120 S N -1.422 114.171 115.700 -0.179 0.000 2.515 120 S HA -0.138 4.343 4.470 0.019 0.000 0.231 120 S C 1.008 175.375 174.600 -0.388 0.000 0.987 120 S CA 0.610 58.620 58.200 -0.316 0.000 0.936 120 S CB -0.736 62.232 63.200 -0.386 0.000 0.766 120 S HN 0.410 nan 8.310 nan 0.000 0.528 121 H N 3.580 122.483 119.070 -0.279 0.000 3.001 121 H HA 0.192 4.760 4.556 0.019 0.000 0.248 121 H C 0.556 175.715 175.328 -0.282 0.000 1.663 121 H CA 0.556 56.342 56.048 -0.437 0.000 1.258 121 H CB -1.024 28.134 29.762 -1.006 0.000 1.547 121 H HN 0.580 nan 8.280 nan 0.000 0.557 122 T N -0.991 113.516 114.554 -0.079 0.000 2.898 122 T HA 0.345 4.707 4.350 0.019 0.000 0.301 122 T C 0.895 175.608 174.700 0.022 0.000 1.049 122 T CA -0.716 61.392 62.100 0.014 0.000 1.095 122 T CB 1.499 70.372 68.868 0.009 0.000 0.976 122 T HN 0.180 nan 8.240 nan 0.000 0.539 123 V N -0.683 119.309 119.914 0.130 0.000 3.158 123 V HA 0.803 4.934 4.120 0.019 0.000 0.315 123 V C -0.742 175.506 176.094 0.256 0.000 1.148 123 V CA -1.268 61.106 62.300 0.124 0.000 1.042 123 V CB 1.717 33.591 31.823 0.085 0.000 1.101 123 V HN 1.034 nan 8.190 nan 0.000 0.448 124 E N 1.021 121.299 120.200 0.130 0.000 2.266 124 E HA 0.495 4.856 4.350 0.019 0.000 0.268 124 E C -2.916 173.562 176.600 -0.204 0.000 0.879 124 E CA -2.333 54.093 56.400 0.044 0.000 0.762 124 E CB 2.355 32.088 29.700 0.057 0.000 1.199 124 E HN 0.574 nan 8.360 nan 0.000 0.422 125 P HA -0.083 nan 4.420 nan 0.000 0.260 125 P C -0.719 176.383 177.300 -0.329 0.000 1.172 125 P CA 0.608 63.311 63.100 -0.663 0.000 0.760 125 P CB -0.053 31.408 31.700 -0.399 0.000 0.773 126 F N -0.013 119.741 119.950 -0.326 0.000 2.914 126 F HA -0.201 4.338 4.527 0.020 0.000 0.304 126 F C 0.227 175.955 175.800 -0.120 0.000 0.712 126 F CA 0.334 58.160 58.000 -0.291 0.000 1.211 126 F CB -2.224 36.621 39.000 -0.259 0.000 1.515 126 F HN 0.061 nan 8.300 nan 0.000 0.350 127 V N 1.600 121.533 119.914 0.033 0.000 2.333 127 V HA 0.425 4.557 4.120 0.019 0.000 0.274 127 V C 0.516 176.695 176.094 0.142 0.000 1.028 127 V CA -1.070 61.287 62.300 0.095 0.000 0.851 127 V CB 1.408 33.287 31.823 0.094 0.000 1.000 127 V HN 0.015 nan 8.190 nan 0.000 0.456 128 V N 6.832 126.815 119.914 0.115 0.000 2.655 128 V HA 0.299 4.431 4.120 0.019 0.000 0.300 128 V C -0.027 176.173 176.094 0.177 0.000 1.044 128 V CA 0.193 62.540 62.300 0.078 0.000 1.095 128 V CB 0.310 32.147 31.823 0.024 0.000 0.952 128 V HN 0.781 nan 8.190 nan 0.000 0.485 129 F N 1.095 121.036 119.950 -0.015 0.000 2.611 129 F HA 0.715 5.253 4.527 0.018 0.000 0.324 129 F C -0.560 175.190 175.800 -0.083 0.000 1.061 129 F CA -1.244 56.741 58.000 -0.025 0.000 0.954 129 F CB 1.688 40.694 39.000 0.010 0.000 1.301 129 F HN 0.427 nan 8.300 nan 0.000 0.482 130 D N 2.314 122.741 120.400 0.044 0.000 2.308 130 D HA 0.368 5.019 4.640 0.019 0.000 0.242 130 D C -1.431 174.828 176.300 -0.068 0.000 1.059 130 D CA -0.246 53.707 54.000 -0.078 0.000 0.830 130 D CB 1.753 42.550 40.800 -0.006 0.000 1.161 130 D HN 0.689 nan 8.370 nan 0.000 0.494 131 L N 4.279 125.393 121.223 -0.181 0.000 2.313 131 L HA 0.171 4.522 4.340 0.019 0.000 0.273 131 L C 0.052 176.891 176.870 -0.053 0.000 1.028 131 L CA -0.581 54.169 54.840 -0.150 0.000 0.871 131 L CB 1.045 42.950 42.059 -0.255 0.000 1.242 131 L HN 0.436 nan 8.230 nan 0.000 0.434 132 Q N 2.089 121.893 119.800 0.006 0.000 2.434 132 Q HA -0.254 4.097 4.340 0.019 0.000 0.299 132 Q C 1.113 177.220 176.000 0.179 0.000 1.286 132 Q CA 1.197 57.044 55.803 0.073 0.000 0.872 132 Q CB -1.497 27.286 28.738 0.076 0.000 1.193 132 Q HN 1.099 nan 8.270 nan 0.000 0.466 133 G N -2.357 106.506 108.800 0.105 0.000 2.254 133 G HA2 -0.303 3.669 3.960 0.019 0.000 0.225 133 G HA3 -0.303 3.669 3.960 0.019 0.000 0.225 133 G C -0.170 174.687 174.900 -0.071 0.000 1.003 133 G CA -0.225 44.969 45.100 0.158 0.000 0.622 133 G HN 0.483 nan 8.290 nan 0.000 0.507 134 L N 2.195 123.237 121.223 -0.302 0.000 2.360 134 L HA 0.578 4.929 4.340 0.019 0.000 0.276 134 L C 0.148 176.763 176.870 -0.426 0.000 1.121 134 L CA -0.496 53.947 54.840 -0.662 0.000 0.845 134 L CB 0.895 42.530 42.059 -0.707 0.000 1.143 134 L HN 0.234 nan 8.230 nan 0.000 0.452 135 Q N 4.773 124.339 119.800 -0.389 0.000 2.296 135 Q HA 0.409 4.760 4.340 0.019 0.000 0.257 135 Q C -1.011 174.766 176.000 -0.372 0.000 0.942 135 Q CA -0.267 55.345 55.803 -0.318 0.000 0.939 135 Q CB 1.629 30.238 28.738 -0.215 0.000 1.198 135 Q HN 0.463 nan 8.270 nan 0.000 0.429 136 V N 2.600 122.183 119.914 -0.551 0.000 2.448 136 V HA 0.471 4.603 4.120 0.019 0.000 0.295 136 V C -0.141 175.671 176.094 -0.470 0.000 1.025 136 V CA -0.635 61.276 62.300 -0.647 0.000 0.859 136 V CB 2.030 33.112 31.823 -1.235 0.000 0.988 136 V HN 0.686 nan 8.190 nan 0.000 0.431 137 T N 7.027 121.484 114.554 -0.162 0.000 2.791 137 T HA 0.444 4.806 4.350 0.019 0.000 0.288 137 T C -2.782 171.859 174.700 -0.099 0.000 0.999 137 T CA -1.403 60.639 62.100 -0.098 0.000 0.952 137 T CB 1.816 70.631 68.868 -0.088 0.000 0.938 137 T HN 0.374 nan 8.240 nan 0.000 0.444 138 P HA 0.354 nan 4.420 nan 0.000 0.276 138 P C -0.930 175.818 177.300 -0.919 0.000 1.230 138 P CA -0.394 62.451 63.100 -0.426 0.000 0.776 138 P CB 0.515 31.944 31.700 -0.452 0.000 0.888 139 L N 5.452 126.148 121.223 -0.879 0.000 2.372 139 L HA 0.438 4.790 4.340 0.019 0.000 0.274 139 L C -2.451 174.076 176.870 -0.571 0.000 0.988 139 L CA -2.636 51.701 54.840 -0.837 0.000 0.833 139 L CB 2.135 43.920 42.059 -0.457 0.000 1.236 139 L HN 0.107 nan 8.230 nan 0.000 0.410 140 P HA 0.177 nan 4.420 nan 0.000 0.268 140 P C -0.737 176.535 177.300 -0.047 0.000 1.204 140 P CA 0.238 63.265 63.100 -0.120 0.000 0.768 140 P CB 0.668 32.337 31.700 -0.051 0.000 0.842 141 L N 2.249 123.476 121.223 0.006 0.000 2.271 141 L HA 0.526 4.877 4.340 0.019 0.000 0.265 141 L C 0.571 177.437 176.870 -0.006 0.000 1.013 141 L CA -0.963 53.860 54.840 -0.029 0.000 0.820 141 L CB 1.218 43.223 42.059 -0.089 0.000 1.352 141 L HN 0.240 nan 8.230 nan 0.000 0.443 142 N N 0.364 119.056 118.700 -0.014 0.000 2.589 142 N HA 0.303 5.055 4.740 0.019 0.000 0.232 142 N C -1.217 174.314 175.510 0.035 0.000 1.015 142 N CA 0.072 53.125 53.050 0.006 0.000 0.931 142 N CB -0.017 38.470 38.487 0.000 0.000 1.150 142 N HN 0.583 nan 8.380 nan 0.000 0.512 143 H N -0.170 118.826 119.070 -0.123 0.000 3.014 143 H HA 0.285 4.853 4.556 0.019 0.000 0.337 143 H C 0.563 175.829 175.328 -0.103 0.000 1.320 143 H CA -0.310 55.639 56.048 -0.164 0.000 1.128 143 H CB 1.098 30.697 29.762 -0.272 0.000 1.862 143 H HN 0.279 nan 8.280 nan 0.000 0.536 144 S N 0.558 115.964 115.700 -0.490 0.000 2.515 144 S HA 0.138 4.620 4.470 0.019 0.000 0.231 144 S C 0.475 174.971 174.600 -0.174 0.000 0.987 144 S CA 0.429 58.476 58.200 -0.254 0.000 0.936 144 S CB 0.093 63.172 63.200 -0.202 0.000 0.766 144 S HN 0.386 nan 8.310 nan 0.000 0.528 145 K N 0.406 120.678 120.400 -0.212 0.000 2.281 145 K HA 0.448 4.780 4.320 0.019 0.000 0.242 145 K C -1.061 175.491 176.600 -0.079 0.000 0.971 145 K CA -1.129 55.069 56.287 -0.149 0.000 0.834 145 K CB 1.476 33.821 32.500 -0.259 0.000 1.181 145 K HN 0.125 nan 8.250 nan 0.000 0.435 146 L N 1.944 123.124 121.223 -0.072 0.000 2.615 146 L HA 0.027 4.379 4.340 0.019 0.000 0.271 146 L C -0.921 175.861 176.870 -0.148 0.000 1.183 146 L CA 1.479 56.261 54.840 -0.097 0.000 0.933 146 L CB -0.296 41.693 42.059 -0.117 0.000 1.199 146 L HN 0.487 nan 8.230 nan 0.000 0.487 147 T N 6.057 120.521 114.554 -0.149 0.000 2.928 147 T HA 0.533 4.895 4.350 0.019 0.000 0.296 147 T C -0.940 173.757 174.700 -0.004 0.000 1.000 147 T CA -0.262 61.740 62.100 -0.165 0.000 0.989 147 T CB 0.716 69.424 68.868 -0.267 0.000 1.005 147 T HN 0.155 nan 8.240 nan 0.000 0.442 148 F N 1.576 121.431 119.950 -0.157 0.000 2.469 148 F HA 0.724 5.262 4.527 0.019 0.000 0.332 148 F C 0.924 176.437 175.800 -0.479 0.000 1.103 148 F CA -1.442 56.349 58.000 -0.349 0.000 0.979 148 F CB 1.435 40.175 39.000 -0.433 0.000 1.137 148 F HN 0.693 nan 8.300 nan 0.000 0.463 149 G N 1.096 109.723 108.800 -0.289 0.000 2.535 149 G HA2 0.508 4.480 3.960 0.019 0.000 0.303 149 G HA3 0.508 4.480 3.960 0.019 0.000 0.303 149 G C -2.112 172.379 174.900 -0.682 0.000 1.237 149 G CA -0.326 44.614 45.100 -0.267 0.000 0.986 149 G HN 0.434 nan 8.290 nan 0.000 0.494 150 Y N -1.540 118.846 120.300 0.144 0.000 2.470 150 Y HA 0.432 4.994 4.550 0.019 0.000 0.341 150 Y C -0.340 175.592 175.900 0.054 0.000 1.021 150 Y CA -0.788 57.341 58.100 0.048 0.000 1.025 150 Y CB 2.330 40.812 38.460 0.036 0.000 1.266 150 Y HN 0.474 nan 8.280 nan 0.000 0.448 151 L N 4.445 125.751 121.223 0.138 0.000 2.292 151 L HA 0.597 4.948 4.340 0.019 0.000 0.284 151 L C -1.270 175.623 176.870 0.039 0.000 1.065 151 L CA -0.220 54.696 54.840 0.125 0.000 0.806 151 L CB 0.452 42.633 42.059 0.203 0.000 1.175 151 L HN 0.553 nan 8.230 nan 0.000 0.431 152 L N 5.120 126.348 121.223 0.010 0.000 2.313 152 L HA 0.616 4.967 4.340 0.019 0.000 0.283 152 L C -0.484 176.318 176.870 -0.114 0.000 1.013 152 L CA -0.463 54.317 54.840 -0.100 0.000 0.816 152 L CB 1.654 43.658 42.059 -0.092 0.000 1.236 152 L HN 0.615 nan 8.230 nan 0.000 0.419 153 E N 1.831 121.918 120.200 -0.188 0.000 2.292 153 E HA 0.542 4.903 4.350 0.019 0.000 0.272 153 E C -1.481 174.963 176.600 -0.259 0.000 0.881 153 E CA -0.436 55.860 56.400 -0.174 0.000 0.754 153 E CB 2.561 32.183 29.700 -0.131 0.000 1.201 153 E HN 0.471 nan 8.360 nan 0.000 0.425 154 T N 2.246 116.677 114.554 -0.205 0.000 2.971 154 T HA 0.520 4.882 4.350 0.019 0.000 0.304 154 T C -0.713 173.958 174.700 -0.049 0.000 1.038 154 T CA 0.406 62.402 62.100 -0.173 0.000 1.007 154 T CB 1.031 69.776 68.868 -0.206 0.000 1.055 154 T HN 0.999 nan 8.240 nan 0.000 0.451 155 A N 4.125 126.926 122.820 -0.031 0.000 2.560 155 A HA -0.168 4.164 4.320 0.019 0.000 0.299 155 A C 0.718 178.370 177.584 0.114 0.000 1.484 155 A CA 2.140 54.210 52.037 0.054 0.000 0.749 155 A CB -2.715 16.343 19.000 0.098 0.000 1.072 155 A HN 1.755 nan 8.150 nan 0.000 0.426 156 H N -2.035 117.026 119.070 -0.014 0.000 3.329 156 H HA -0.182 4.385 4.556 0.019 0.000 0.245 156 H C 0.574 175.892 175.328 -0.017 0.000 1.099 156 H CA 1.349 57.386 56.048 -0.018 0.000 1.186 156 H CB -1.786 27.967 29.762 -0.015 0.000 1.243 156 H HN 0.851 nan 8.280 nan 0.000 0.319 157 S N 0.908 116.642 115.700 0.057 0.000 2.475 157 S HA 0.538 5.020 4.470 0.019 0.000 0.281 157 S C 0.458 175.056 174.600 -0.004 0.000 1.198 157 S CA -0.781 57.438 58.200 0.031 0.000 1.063 157 S CB 1.482 64.702 63.200 0.034 0.000 0.972 157 S HN 0.242 nan 8.310 nan 0.000 0.486 158 R N 1.807 122.309 120.500 0.004 0.000 2.561 158 R HA 0.649 5.000 4.340 0.019 0.000 0.297 158 R C -1.453 174.857 176.300 0.017 0.000 0.969 158 R CA -0.657 55.443 56.100 -0.000 0.000 0.879 158 R CB 1.812 32.114 30.300 0.004 0.000 1.178 158 R HN 0.378 nan 8.270 nan 0.000 0.445 159 V N 1.824 121.755 119.914 0.028 0.000 2.540 159 V HA 0.650 4.781 4.120 0.019 0.000 0.302 159 V C -0.342 175.812 176.094 0.099 0.000 1.035 159 V CA -0.921 61.414 62.300 0.060 0.000 0.873 159 V CB 1.805 33.671 31.823 0.072 0.000 0.992 159 V HN 0.909 nan 8.190 nan 0.000 0.428 160 A N 4.667 127.553 122.820 0.110 0.000 2.304 160 A HA 0.686 5.017 4.320 0.019 0.000 0.323 160 A C -0.928 176.774 177.584 0.196 0.000 1.195 160 A CA -0.543 51.580 52.037 0.144 0.000 0.826 160 A CB 0.978 20.039 19.000 0.102 0.000 1.184 160 A HN 0.955 nan 8.150 nan 0.000 0.496 161 W N 5.044 126.385 121.300 0.070 0.000 2.296 161 W HA 0.550 5.219 4.660 0.016 0.000 0.316 161 W C -2.015 174.540 176.519 0.061 0.000 1.022 161 W CA -0.632 56.765 57.345 0.087 0.000 1.324 161 W CB 1.143 30.688 29.460 0.141 0.000 1.227 161 W HN 0.531 nan 8.180 nan 0.000 0.409 162 L N 6.331 127.452 121.223 -0.170 0.000 2.556 162 L HA 0.251 4.602 4.340 0.019 0.000 0.243 162 L C 0.020 176.783 176.870 -0.178 0.000 1.331 162 L CA -0.117 54.663 54.840 -0.100 0.000 0.927 162 L CB 0.736 42.758 42.059 -0.063 0.000 1.219 162 L HN 0.173 nan 8.230 nan 0.000 0.490 163 S N -0.024 115.605 115.700 -0.119 0.000 2.546 163 S HA 0.528 5.009 4.470 0.019 0.000 0.274 163 S C -1.336 173.224 174.600 -0.067 0.000 1.121 163 S CA -0.663 57.486 58.200 -0.085 0.000 0.887 163 S CB 1.933 65.137 63.200 0.005 0.000 1.094 163 S HN 0.344 nan 8.310 nan 0.000 0.474 164 D N 1.868 122.014 120.400 -0.424 0.000 2.210 164 D HA 0.646 5.297 4.640 0.019 0.000 0.249 164 D C -0.218 175.685 176.300 -0.662 0.000 1.062 164 D CA 0.328 53.959 54.000 -0.615 0.000 0.891 164 D CB 1.767 41.885 40.800 -1.136 0.000 1.186 164 D HN 0.393 nan 8.370 nan 0.000 0.432 165 T N -0.505 113.829 114.554 -0.366 0.000 2.886 165 T HA 0.628 4.990 4.350 0.019 0.000 0.330 165 T C -1.931 172.713 174.700 -0.094 0.000 1.488 165 T CA -0.661 61.319 62.100 -0.200 0.000 1.054 165 T CB 1.067 69.855 68.868 -0.134 0.000 1.348 165 T HN 0.296 nan 8.240 nan 0.000 0.489 166 A N 2.172 124.965 122.820 -0.045 0.000 2.285 166 A HA 0.788 5.119 4.320 0.019 0.000 0.310 166 A C 0.757 178.337 177.584 -0.006 0.000 1.266 166 A CA 0.104 52.136 52.037 -0.010 0.000 0.832 166 A CB 0.034 19.034 19.000 0.000 0.000 1.163 166 A HN 2.062 nan 8.150 nan 0.000 0.499 167 G N 1.913 110.711 108.800 -0.002 0.000 2.775 167 G HA2 -0.112 3.859 3.960 0.019 0.000 0.205 167 G HA3 -0.112 3.859 3.960 0.019 0.000 0.205 167 G C -0.149 174.755 174.900 0.006 0.000 0.201 167 G CA 0.114 45.216 45.100 0.003 0.000 1.125 167 G HN 1.048 nan 8.290 nan 0.000 0.534 168 L N 4.945 126.176 121.223 0.015 0.000 2.456 168 L HA 0.257 4.609 4.340 0.019 0.000 0.272 168 L C -1.295 175.594 176.870 0.033 0.000 1.189 168 L CA -1.660 53.194 54.840 0.023 0.000 0.846 168 L CB 0.331 42.412 42.059 0.037 0.000 1.111 168 L HN 0.351 nan 8.230 nan 0.000 0.475 169 P HA -0.017 nan 4.420 nan 0.000 0.267 169 P C 0.322 177.662 177.300 0.066 0.000 1.200 169 P CA -0.189 62.942 63.100 0.052 0.000 0.772 169 P CB 0.532 32.272 31.700 0.066 0.000 0.855 170 E N 2.057 122.289 120.200 0.053 0.000 2.058 170 E HA -0.232 4.129 4.350 0.019 0.000 0.194 170 E C 1.633 178.269 176.600 0.059 0.000 0.997 170 E CA 1.542 57.970 56.400 0.047 0.000 0.801 170 E CB -0.239 29.478 29.700 0.028 0.000 0.746 170 E HN 0.504 nan 8.360 nan 0.000 0.450 171 K N 0.193 120.632 120.400 0.064 0.000 2.097 171 K HA -0.093 4.238 4.320 0.019 0.000 0.206 171 K C 2.086 178.783 176.600 0.161 0.000 1.049 171 K CA 1.544 57.851 56.287 0.033 0.000 0.933 171 K CB 0.035 32.511 32.500 -0.040 0.000 0.717 171 K HN 0.002 nan 8.250 nan 0.000 0.442 172 T N 1.653 116.368 114.554 0.269 0.000 2.777 172 T HA -0.128 4.234 4.350 0.019 0.000 0.266 172 T C 1.628 176.473 174.700 0.242 0.000 1.040 172 T CA 1.076 63.365 62.100 0.316 0.000 1.141 172 T CB -0.176 68.788 68.868 0.160 0.000 0.868 172 T HN 0.142 nan 8.240 nan 0.000 0.444 173 L N 1.608 122.920 121.223 0.149 0.000 2.012 173 L HA -0.048 4.303 4.340 0.019 0.000 0.210 173 L C 2.339 179.276 176.870 0.110 0.000 1.073 173 L CA 1.950 56.857 54.840 0.111 0.000 0.748 173 L CB -0.549 41.553 42.059 0.071 0.000 0.891 173 L HN 0.108 nan 8.230 nan 0.000 0.431 174 K N -1.407 119.053 120.400 0.099 0.000 2.026 174 K HA -0.263 4.069 4.320 0.019 0.000 0.208 174 K C 2.212 178.865 176.600 0.088 0.000 1.048 174 K CA 1.915 58.240 56.287 0.064 0.000 0.929 174 K CB -0.529 31.989 32.500 0.030 0.000 0.713 174 K HN 0.325 nan 8.250 nan 0.000 0.439 175 F N 1.348 121.303 119.950 0.009 0.000 2.126 175 F HA -0.181 4.357 4.527 0.019 0.000 0.299 175 F C 1.600 177.433 175.800 0.055 0.000 1.096 175 F CA 1.454 59.476 58.000 0.037 0.000 1.255 175 F CB -0.075 39.023 39.000 0.163 0.000 0.997 175 F HN -0.012 nan 8.300 nan 0.000 0.479 176 L N 0.021 121.395 121.223 0.252 0.000 2.093 176 L HA -0.181 4.171 4.340 0.019 0.000 0.208 176 L C 2.672 179.536 176.870 -0.009 0.000 1.085 176 L CA 1.496 56.410 54.840 0.122 0.000 0.755 176 L CB -0.669 41.487 42.059 0.162 0.000 0.904 176 L HN 0.106 nan 8.230 nan 0.000 0.435 177 R N 0.338 120.839 120.500 0.001 0.000 2.091 177 R HA -0.164 4.188 4.340 0.019 0.000 0.238 177 R C 1.747 178.004 176.300 -0.073 0.000 1.136 177 R CA 1.717 57.803 56.100 -0.023 0.000 0.959 177 R CB -0.061 30.236 30.300 -0.005 0.000 0.856 177 R HN 0.374 nan 8.270 nan 0.000 0.437 178 N N 0.334 118.956 118.700 -0.129 0.000 2.463 178 N HA -0.024 4.727 4.740 0.019 0.000 0.181 178 N C -0.345 175.015 175.510 -0.249 0.000 1.078 178 N CA 0.580 53.526 53.050 -0.173 0.000 0.902 178 N CB 0.330 38.708 38.487 -0.182 0.000 0.970 178 N HN 0.272 nan 8.380 nan 0.000 0.451 179 N N 1.038 119.546 118.700 -0.320 0.000 2.679 179 N HA -0.001 4.750 4.740 0.019 0.000 0.302 179 N C -0.730 174.693 175.510 -0.146 0.000 1.941 179 N CA -0.096 52.771 53.050 -0.306 0.000 0.875 179 N CB 1.128 39.251 38.487 -0.606 0.000 1.278 179 N HN 0.241 nan 8.380 nan 0.000 0.490 180 Q N 2.167 121.914 119.800 -0.089 0.000 2.339 180 Q HA 0.030 4.382 4.340 0.019 0.000 0.308 180 Q C -2.371 173.616 176.000 -0.023 0.000 1.097 180 Q CA -0.575 55.202 55.803 -0.043 0.000 1.007 180 Q CB 0.477 29.194 28.738 -0.034 0.000 1.051 180 Q HN 0.117 nan 8.270 nan 0.000 0.381 181 P HA 0.072 nan 4.420 nan 0.000 0.280 181 P C -0.631 176.666 177.300 -0.005 0.000 1.244 181 P CA -0.118 62.986 63.100 0.006 0.000 0.784 181 P CB 1.085 32.800 31.700 0.025 0.000 0.913 182 Q N 0.684 120.484 119.800 -0.001 0.000 2.224 182 Q HA 0.026 4.377 4.340 0.019 0.000 0.203 182 Q C 0.216 176.206 176.000 -0.016 0.000 0.970 182 Q CA 1.231 57.030 55.803 -0.007 0.000 0.865 182 Q CB -0.018 28.722 28.738 0.003 0.000 0.922 182 Q HN 0.262 nan 8.270 nan 0.000 0.445 183 V N 0.380 120.291 119.914 -0.005 0.000 2.760 183 V HA 0.433 4.564 4.120 0.019 0.000 0.309 183 V C -1.098 174.996 176.094 0.000 0.000 1.077 183 V CA -0.710 61.584 62.300 -0.010 0.000 0.910 183 V CB 1.982 33.809 31.823 0.007 0.000 1.008 183 V HN 0.153 nan 8.190 nan 0.000 0.424 184 M N 4.849 124.437 119.600 -0.021 0.000 2.197 184 M HA 0.644 5.136 4.480 0.019 0.000 0.301 184 M C -1.659 174.614 176.300 -0.046 0.000 0.987 184 M CA -0.481 54.810 55.300 -0.015 0.000 0.921 184 M CB 1.723 34.313 32.600 -0.016 0.000 1.569 184 M HN 0.453 nan 8.290 nan 0.000 0.431 185 V N 6.169 126.033 119.914 -0.082 0.000 2.364 185 V HA 0.474 4.606 4.120 0.019 0.000 0.272 185 V C -0.408 175.522 176.094 -0.273 0.000 1.036 185 V CA -0.369 61.803 62.300 -0.214 0.000 0.880 185 V CB 1.233 32.822 31.823 -0.388 0.000 0.991 185 V HN 0.944 nan 8.190 nan 0.000 0.460 186 M N 4.487 123.982 119.600 -0.174 0.000 2.259 186 M HA 0.481 4.972 4.480 0.019 0.000 0.304 186 M C -0.625 175.630 176.300 -0.075 0.000 1.019 186 M CA -0.467 54.772 55.300 -0.103 0.000 0.922 186 M CB 1.689 34.289 32.600 0.000 0.000 1.600 186 M HN 0.603 nan 8.290 nan 0.000 0.433 187 D N 3.472 123.822 120.400 -0.084 0.000 2.472 187 D HA 0.031 4.683 4.640 0.019 0.000 0.248 187 D C -1.319 174.986 176.300 0.010 0.000 1.174 187 D CA 0.518 54.501 54.000 -0.028 0.000 0.883 187 D CB 0.440 41.193 40.800 -0.080 0.000 1.149 187 D HN 0.707 nan 8.370 nan 0.000 0.488 188 C N 4.506 123.842 119.300 0.061 0.000 3.418 188 C HA 0.285 4.757 4.460 0.019 0.000 0.238 188 C C 1.563 176.563 174.990 0.018 0.000 1.205 188 C CA -0.549 58.484 59.018 0.025 0.000 1.376 188 C CB -0.844 26.970 27.740 0.123 0.000 1.826 188 C HN 0.667 nan 8.230 nan 0.000 0.513 189 S N 1.416 117.027 115.700 -0.148 0.000 2.383 189 S HA -0.011 4.470 4.470 0.019 0.000 0.227 189 S C 0.690 175.080 174.600 -0.350 0.000 1.026 189 S CA 1.176 59.213 58.200 -0.272 0.000 0.981 189 S CB -0.163 62.623 63.200 -0.689 0.000 0.818 189 S HN 0.818 nan 8.310 nan 0.000 0.472 190 H N 0.476 119.386 119.070 -0.267 0.000 2.529 190 H HA 0.412 4.979 4.556 0.020 0.000 0.348 190 H C -2.605 172.156 175.328 -0.944 0.000 1.152 190 H CA -2.473 53.341 56.048 -0.389 0.000 1.202 190 H CB 0.701 30.320 29.762 -0.238 0.000 1.562 190 H HN 0.101 nan 8.280 nan 0.000 0.515 191 P HA 0.057 nan 4.420 nan 0.000 0.271 191 P C -2.583 174.266 177.300 -0.752 0.000 1.244 191 P CA -1.409 61.132 63.100 -0.932 0.000 0.793 191 P CB -0.532 30.846 31.700 -0.536 0.000 0.984 192 P HA 0.085 nan 4.420 nan 0.000 0.264 192 P C -0.088 177.027 177.300 -0.309 0.000 1.193 192 P CA 0.757 63.560 63.100 -0.494 0.000 0.763 192 P CB 0.319 31.768 31.700 -0.419 0.000 0.810 193 R N 2.011 122.378 120.500 -0.222 0.000 2.807 193 R HA 0.523 4.874 4.340 0.019 0.000 0.276 193 R C 1.068 177.301 176.300 -0.110 0.000 0.979 193 R CA -0.966 55.040 56.100 -0.157 0.000 0.928 193 R CB 1.659 31.859 30.300 -0.166 0.000 1.191 193 R HN 0.381 nan 8.270 nan 0.000 0.471 194 A N 0.967 123.738 122.820 -0.082 0.000 2.066 194 A HA -0.033 4.298 4.320 0.019 0.000 0.218 194 A C -0.225 177.325 177.584 -0.057 0.000 1.157 194 A CA 1.188 53.190 52.037 -0.059 0.000 0.670 194 A CB -0.119 18.855 19.000 -0.043 0.000 0.804 194 A HN 0.693 nan 8.150 nan 0.000 0.453 195 D N -1.618 118.741 120.400 -0.068 0.000 2.619 195 D HA 0.555 5.207 4.640 0.019 0.000 0.241 195 D C -0.449 175.810 176.300 -0.068 0.000 1.087 195 D CA -0.119 53.845 54.000 -0.059 0.000 0.851 195 D CB 1.647 42.414 40.800 -0.054 0.000 1.474 195 D HN 0.244 nan 8.370 nan 0.000 0.478 196 A N 2.388 125.178 122.820 -0.051 0.000 2.491 196 A HA 0.431 4.763 4.320 0.019 0.000 0.261 196 A C -2.047 175.515 177.584 -0.038 0.000 1.101 196 A CA -0.740 51.272 52.037 -0.042 0.000 0.772 196 A CB -0.399 18.584 19.000 -0.027 0.000 1.043 196 A HN 0.355 nan 8.150 nan 0.000 0.501 197 P HA 0.223 nan 4.420 nan 0.000 0.272 197 P C 0.971 178.282 177.300 0.017 0.000 1.240 197 P CA -0.569 62.516 63.100 -0.025 0.000 0.791 197 P CB 0.597 32.283 31.700 -0.024 0.000 0.978 198 R N 1.116 121.625 120.500 0.015 0.000 2.073 198 R HA -0.050 4.301 4.340 0.019 0.000 0.229 198 R C 0.850 177.145 176.300 -0.009 0.000 1.120 198 R CA 1.781 57.882 56.100 0.002 0.000 0.967 198 R CB -0.127 30.169 30.300 -0.007 0.000 0.862 198 R HN 0.473 nan 8.270 nan 0.000 0.436 199 N N -1.395 117.303 118.700 -0.004 0.000 2.227 199 N HA 0.089 4.841 4.740 0.019 0.000 0.196 199 N C -0.951 174.368 175.510 -0.318 0.000 1.142 199 N CA -0.101 52.870 53.050 -0.132 0.000 0.887 199 N CB 0.801 39.150 38.487 -0.230 0.000 1.022 199 N HN 0.111 nan 8.380 nan 0.000 0.500 200 H N -0.929 118.213 119.070 0.120 0.000 2.974 200 H HA 0.289 4.857 4.556 0.020 0.000 0.366 200 H C -0.673 174.684 175.328 0.048 0.000 1.155 200 H CA -0.917 55.137 56.048 0.011 0.000 1.186 200 H CB 0.966 30.676 29.762 -0.087 0.000 1.799 200 H HN -0.033 nan 8.280 nan 0.000 0.541 201 C N 2.682 122.040 119.300 0.096 0.000 2.689 201 C HA 0.074 4.546 4.460 0.019 0.000 0.409 201 C C 1.053 176.060 174.990 0.029 0.000 1.293 201 C CA -0.153 58.892 59.018 0.044 0.000 2.136 201 C CB -0.164 27.572 27.740 -0.007 0.000 2.719 201 C HN 0.774 nan 8.230 nan 0.000 0.644 202 D N 1.320 121.707 120.400 -0.021 0.000 2.440 202 D HA 0.138 4.789 4.640 0.019 0.000 0.258 202 D C 0.814 176.957 176.300 -0.262 0.000 1.092 202 D CA -0.692 53.206 54.000 -0.170 0.000 1.016 202 D CB 0.691 41.393 40.800 -0.163 0.000 1.141 202 D HN 0.318 nan 8.370 nan 0.000 0.552 203 L N 1.123 122.078 121.223 -0.446 0.000 2.042 203 L HA -0.188 4.164 4.340 0.019 0.000 0.210 203 L C 1.659 178.382 176.870 -0.245 0.000 1.076 203 L CA 1.799 56.421 54.840 -0.363 0.000 0.749 203 L CB -1.128 40.645 42.059 -0.476 0.000 0.893 203 L HN 0.375 nan 8.230 nan 0.000 0.432 204 N N -1.004 117.561 118.700 -0.224 0.000 2.166 204 N HA -0.148 4.603 4.740 0.019 0.000 0.186 204 N C 1.690 177.137 175.510 -0.104 0.000 1.019 204 N CA 1.800 54.759 53.050 -0.152 0.000 0.856 204 N CB -0.511 37.899 38.487 -0.128 0.000 0.993 204 N HN 0.436 nan 8.380 nan 0.000 0.426 205 T N 0.906 115.405 114.554 -0.092 0.000 2.777 205 T HA -0.030 4.332 4.350 0.019 0.000 0.266 205 T C 2.185 176.869 174.700 -0.026 0.000 1.040 205 T CA 0.735 62.806 62.100 -0.048 0.000 1.141 205 T CB -0.247 68.599 68.868 -0.037 0.000 0.868 205 T HN -0.025 nan 8.240 nan 0.000 0.444 206 V N 1.655 121.548 119.914 -0.035 0.000 2.343 206 V HA -0.121 4.011 4.120 0.019 0.000 0.247 206 V C 2.464 178.592 176.094 0.056 0.000 1.051 206 V CA 1.435 63.752 62.300 0.030 0.000 1.036 206 V CB -0.725 31.130 31.823 0.052 0.000 0.654 206 V HN 0.439 nan 8.190 nan 0.000 0.451 207 L N 0.099 121.276 121.223 -0.077 0.000 2.046 207 L HA -0.146 4.206 4.340 0.019 0.000 0.208 207 L C 2.759 179.646 176.870 0.029 0.000 1.077 207 L CA 1.565 56.350 54.840 -0.092 0.000 0.747 207 L CB -0.863 41.069 42.059 -0.212 0.000 0.896 207 L HN 0.352 nan 8.230 nan 0.000 0.432 208 A N 0.270 123.093 122.820 0.004 0.000 1.902 208 A HA -0.167 4.164 4.320 0.019 0.000 0.217 208 A C 2.265 179.877 177.584 0.046 0.000 1.181 208 A CA 1.477 53.526 52.037 0.021 0.000 0.623 208 A CB -0.727 18.274 19.000 0.002 0.000 0.818 208 A HN 0.354 nan 8.150 nan 0.000 0.443 209 L N -0.705 120.551 121.223 0.055 0.000 2.083 209 L HA -0.172 4.180 4.340 0.019 0.000 0.209 209 L C 2.330 179.251 176.870 0.086 0.000 1.083 209 L CA 1.563 56.441 54.840 0.064 0.000 0.752 209 L CB -0.489 41.607 42.059 0.061 0.000 0.899 209 L HN 0.414 nan 8.230 nan 0.000 0.433 210 N N -0.848 117.935 118.700 0.138 0.000 2.494 210 N HA -0.135 4.616 4.740 0.019 0.000 0.182 210 N C 1.814 177.397 175.510 0.121 0.000 1.076 210 N CA 0.446 53.586 53.050 0.149 0.000 0.908 210 N CB 0.150 38.786 38.487 0.249 0.000 0.967 210 N HN 0.169 nan 8.380 nan 0.000 0.449 211 Q N -0.443 119.423 119.800 0.110 0.000 2.224 211 Q HA 0.015 4.366 4.340 0.019 0.000 0.203 211 Q C 1.649 177.680 176.000 0.052 0.000 0.970 211 Q CA 0.672 56.521 55.803 0.078 0.000 0.865 211 Q CB 0.030 28.806 28.738 0.063 0.000 0.922 211 Q HN 0.290 nan 8.270 nan 0.000 0.445 212 V N -0.031 119.912 119.914 0.048 0.000 2.426 212 V HA -0.093 4.038 4.120 0.019 0.000 0.242 212 V C 2.135 178.247 176.094 0.030 0.000 1.036 212 V CA 0.910 63.231 62.300 0.035 0.000 1.044 212 V CB -0.215 31.628 31.823 0.034 0.000 0.688 212 V HN 0.188 nan 8.190 nan 0.000 0.462 213 I N -0.805 119.787 120.570 0.037 0.000 2.406 213 I HA -0.028 4.153 4.170 0.019 0.000 0.249 213 I C 1.259 177.383 176.117 0.011 0.000 1.122 213 I CA 0.597 61.912 61.300 0.026 0.000 1.431 213 I CB -0.106 37.915 38.000 0.035 0.000 1.087 213 I HN 0.252 nan 8.210 nan 0.000 0.424 214 R N 0.657 121.167 120.500 0.017 0.000 3.532 214 R HA -0.138 4.214 4.340 0.019 0.000 0.284 214 R C 0.333 176.617 176.300 -0.025 0.000 1.140 214 R CA 0.342 56.444 56.100 0.002 0.000 0.768 214 R CB -2.277 28.026 30.300 0.004 0.000 1.252 214 R HN 0.326 nan 8.270 nan 0.000 0.454 215 S N 1.166 116.842 115.700 -0.041 0.000 2.533 215 S HA 0.222 4.703 4.470 0.019 0.000 0.282 215 S C -0.655 173.879 174.600 -0.110 0.000 1.304 215 S CA -1.304 56.857 58.200 -0.065 0.000 1.063 215 S CB 0.898 64.058 63.200 -0.066 0.000 0.881 215 S HN 0.131 nan 8.310 nan 0.000 0.493 216 P HA 0.037 nan 4.420 nan 0.000 0.233 216 P C 0.002 177.221 177.300 -0.134 0.000 1.167 216 P CA 0.549 63.591 63.100 -0.095 0.000 0.770 216 P CB 0.054 31.723 31.700 -0.052 0.000 0.837 217 R N 0.174 120.587 120.500 -0.146 0.000 2.539 217 R HA 0.416 4.767 4.340 0.019 0.000 0.295 217 R C -1.825 174.372 176.300 -0.171 0.000 1.138 217 R CA -0.413 55.596 56.100 -0.150 0.000 0.936 217 R CB 1.524 31.781 30.300 -0.072 0.000 1.182 217 R HN -0.265 nan 8.270 nan 0.000 0.459 218 V N 6.626 126.371 119.914 -0.281 0.000 2.370 218 V HA 0.457 4.588 4.120 0.019 0.000 0.283 218 V C 0.137 176.202 176.094 -0.049 0.000 1.023 218 V CA -0.569 61.613 62.300 -0.197 0.000 0.857 218 V CB 1.662 33.282 31.823 -0.339 0.000 0.985 218 V HN 0.635 nan 8.190 nan 0.000 0.443 219 I N 5.952 126.514 120.570 -0.013 0.000 2.362 219 I HA 0.391 4.573 4.170 0.019 0.000 0.289 219 I C -0.293 175.841 176.117 0.028 0.000 0.994 219 I CA -0.402 60.908 61.300 0.016 0.000 1.158 219 I CB 1.456 39.440 38.000 -0.028 0.000 1.315 219 I HN 0.350 nan 8.210 nan 0.000 0.451 220 L N 5.834 127.116 121.223 0.098 0.000 2.349 220 L HA 0.465 4.816 4.340 0.019 0.000 0.275 220 L C 0.355 177.268 176.870 0.071 0.000 1.115 220 L CA 0.152 55.068 54.840 0.126 0.000 0.820 220 L CB 1.252 43.459 42.059 0.246 0.000 1.135 220 L HN 0.606 nan 8.230 nan 0.000 0.445 221 T N -0.031 114.552 114.554 0.048 0.000 2.716 221 T HA 0.276 4.638 4.350 0.019 0.000 0.286 221 T C 0.001 174.785 174.700 0.140 0.000 1.052 221 T CA -0.263 61.859 62.100 0.037 0.000 1.024 221 T CB 0.786 69.601 68.868 -0.089 0.000 1.349 221 T HN 0.781 nan 8.240 nan 0.000 0.525 222 H N 0.667 119.741 119.070 0.008 0.000 2.839 222 H HA -0.120 4.449 4.556 0.021 0.000 0.298 222 H C -0.475 174.857 175.328 0.007 0.000 1.224 222 H CA 0.409 56.460 56.048 0.006 0.000 1.144 222 H CB -1.036 28.723 29.762 -0.005 0.000 1.372 222 H HN 0.289 nan 8.280 nan 0.000 0.408 223 I N 2.113 122.740 120.570 0.096 0.000 2.471 223 I HA 0.010 4.191 4.170 0.019 0.000 0.286 223 I C 1.479 177.673 176.117 0.129 0.000 1.079 223 I CA 0.397 61.802 61.300 0.175 0.000 1.398 223 I CB 0.911 38.982 38.000 0.119 0.000 1.403 223 I HN 0.340 nan 8.210 nan 0.000 0.530 224 S N 5.035 120.847 115.700 0.187 0.000 2.632 224 S HA 0.171 4.652 4.470 0.019 0.000 0.267 224 S C 1.346 176.113 174.600 0.277 0.000 1.276 224 S CA -0.247 58.072 58.200 0.199 0.000 0.998 224 S CB 0.571 63.889 63.200 0.197 0.000 0.953 224 S HN 0.778 nan 8.310 nan 0.000 0.547 225 H N 0.355 119.489 119.070 0.106 0.000 2.421 225 H HA -0.091 4.477 4.556 0.020 0.000 0.298 225 H C 1.695 177.107 175.328 0.139 0.000 1.087 225 H CA 1.378 57.489 56.048 0.105 0.000 1.330 225 H CB -0.326 29.486 29.762 0.083 0.000 1.388 225 H HN 0.627 nan 8.280 nan 0.000 0.526 226 Q N 0.060 119.797 119.800 -0.106 0.000 2.119 226 Q HA -0.070 4.282 4.340 0.019 0.000 0.201 226 Q C 1.901 178.026 176.000 0.208 0.000 0.972 226 Q CA 1.371 57.139 55.803 -0.058 0.000 0.847 226 Q CB -0.268 28.443 28.738 -0.045 0.000 0.903 226 Q HN 0.445 nan 8.270 nan 0.000 0.433 227 F N 1.637 121.629 119.950 0.071 0.000 2.146 227 F HA -0.160 4.379 4.527 0.020 0.000 0.298 227 F C 1.431 177.345 175.800 0.190 0.000 1.096 227 F CA 1.178 59.246 58.000 0.113 0.000 1.275 227 F CB -0.383 38.649 39.000 0.054 0.000 1.008 227 F HN 0.054 nan 8.300 nan 0.000 0.480 228 D N 0.346 120.835 120.400 0.148 0.000 2.123 228 D HA -0.170 4.481 4.640 0.019 0.000 0.196 228 D C 2.381 178.723 176.300 0.069 0.000 0.992 228 D CA 1.551 55.574 54.000 0.038 0.000 0.833 228 D CB -0.493 40.347 40.800 0.066 0.000 0.954 228 D HN 0.332 nan 8.370 nan 0.000 0.455 229 A N 0.022 122.907 122.820 0.107 0.000 1.908 229 A HA -0.189 4.142 4.320 0.019 0.000 0.218 229 A C 2.187 179.851 177.584 0.133 0.000 1.181 229 A CA 1.548 53.634 52.037 0.081 0.000 0.627 229 A CB -1.263 17.772 19.000 0.058 0.000 0.818 229 A HN 0.442 nan 8.150 nan 0.000 0.445 230 W N 0.452 121.784 121.300 0.053 0.000 2.358 230 W HA -0.106 4.564 4.660 0.017 0.000 0.303 230 W C 1.661 178.204 176.519 0.041 0.000 1.208 230 W CA 1.734 59.130 57.345 0.084 0.000 1.274 230 W CB -0.201 29.384 29.460 0.207 0.000 1.138 230 W HN 0.245 nan 8.180 nan 0.000 0.515 231 L N 0.280 121.652 121.223 0.249 0.000 2.275 231 L HA -0.202 4.149 4.340 0.019 0.000 0.215 231 L C 2.328 179.134 176.870 -0.107 0.000 1.119 231 L CA 0.990 55.848 54.840 0.030 0.000 0.790 231 L CB -0.572 41.451 42.059 -0.060 0.000 0.919 231 L HN 0.063 nan 8.230 nan 0.000 0.443 232 M N -1.094 118.449 119.600 -0.096 0.000 2.476 232 M HA -0.128 4.364 4.480 0.019 0.000 0.262 232 M C 1.267 177.473 176.300 -0.157 0.000 1.079 232 M CA 1.459 56.687 55.300 -0.120 0.000 1.104 232 M CB 0.071 32.608 32.600 -0.105 0.000 1.409 232 M HN 0.202 nan 8.290 nan 0.000 0.467 233 E N -0.620 119.438 120.200 -0.237 0.000 2.601 233 E HA 0.190 4.552 4.350 0.019 0.000 0.219 233 E C -0.427 175.934 176.600 -0.399 0.000 0.964 233 E CA -0.045 56.194 56.400 -0.269 0.000 1.050 233 E CB 0.727 30.286 29.700 -0.236 0.000 1.068 233 E HN 0.396 nan 8.360 nan 0.000 0.496 234 N N 0.792 119.150 118.700 -0.570 0.000 2.287 234 N HA 0.376 5.127 4.740 0.019 0.000 0.289 234 N C -1.226 174.007 175.510 -0.462 0.000 1.066 234 N CA -0.302 52.307 53.050 -0.735 0.000 0.841 234 N CB 2.240 39.670 38.487 -1.762 0.000 1.599 234 N HN -0.046 nan 8.380 nan 0.000 0.476 235 A N 2.013 124.701 122.820 -0.220 0.000 2.316 235 A HA 0.580 4.911 4.320 0.019 0.000 0.284 235 A C 0.262 177.904 177.584 0.096 0.000 1.115 235 A CA -0.445 51.567 52.037 -0.042 0.000 0.812 235 A CB 0.436 19.428 19.000 -0.013 0.000 1.064 235 A HN 0.621 nan 8.150 nan 0.000 0.489 236 L N 2.020 123.342 121.223 0.165 0.000 2.436 236 L HA 0.297 4.649 4.340 0.019 0.000 0.265 236 L C -1.761 175.214 176.870 0.174 0.000 1.168 236 L CA -1.595 53.379 54.840 0.223 0.000 0.815 236 L CB 0.397 42.606 42.059 0.250 0.000 1.109 236 L HN 0.522 nan 8.230 nan 0.000 0.462 237 P HA 0.027 nan 4.420 nan 0.000 0.272 237 P C -0.484 176.985 177.300 0.281 0.000 1.230 237 P CA -0.365 62.835 63.100 0.166 0.000 0.788 237 P CB 0.573 32.331 31.700 0.096 0.000 0.949 238 S N 0.538 116.368 115.700 0.217 0.000 2.558 238 S HA 0.281 4.763 4.470 0.019 0.000 0.293 238 S C 1.397 176.146 174.600 0.249 0.000 1.292 238 S CA 1.160 59.474 58.200 0.189 0.000 1.063 238 S CB -1.106 62.167 63.200 0.122 0.000 0.831 238 S HN 0.889 nan 8.310 nan 0.000 0.499 239 G N 3.201 112.071 108.800 0.116 0.000 2.176 239 G HA2 -0.202 3.769 3.960 0.019 0.000 0.232 239 G HA3 -0.202 3.769 3.960 0.019 0.000 0.232 239 G C -0.086 174.591 174.900 -0.372 0.000 0.986 239 G CA 0.063 45.098 45.100 -0.109 0.000 0.643 239 G HN 0.655 nan 8.290 nan 0.000 0.522 240 F N 1.397 121.386 119.950 0.065 0.000 2.540 240 F HA 0.651 5.189 4.527 0.018 0.000 0.317 240 F C 0.173 176.023 175.800 0.083 0.000 1.104 240 F CA -0.587 57.459 58.000 0.077 0.000 0.913 240 F CB 1.934 40.993 39.000 0.098 0.000 1.170 240 F HN 0.312 nan 8.300 nan 0.000 0.450 241 E N 0.901 121.233 120.200 0.220 0.000 2.408 241 E HA 0.629 4.990 4.350 0.019 0.000 0.275 241 E C -2.015 174.681 176.600 0.161 0.000 0.935 241 E CA -1.164 55.339 56.400 0.173 0.000 0.775 241 E CB 2.723 32.498 29.700 0.125 0.000 1.277 241 E HN 0.385 nan 8.360 nan 0.000 0.455 242 V N 1.581 121.582 119.914 0.146 0.000 2.465 242 V HA 0.532 4.664 4.120 0.019 0.000 0.279 242 V C 0.460 176.650 176.094 0.161 0.000 1.045 242 V CA 0.279 62.650 62.300 0.119 0.000 0.938 242 V CB 0.959 32.809 31.823 0.046 0.000 0.986 242 V HN 0.785 nan 8.190 nan 0.000 0.467 243 G N 5.683 114.539 108.800 0.093 0.000 2.606 243 G HA2 0.502 4.474 3.960 0.019 0.000 0.252 243 G HA3 0.502 4.474 3.960 0.019 0.000 0.252 243 G C -0.890 174.091 174.900 0.134 0.000 1.206 243 G CA -0.140 44.969 45.100 0.015 0.000 0.861 243 G HN 1.046 nan 8.290 nan 0.000 0.561 244 F N -1.978 117.979 119.950 0.011 0.000 2.645 244 F HA 0.509 5.045 4.527 0.015 0.000 0.310 244 F C -1.020 174.780 175.800 -0.000 0.000 1.102 244 F CA -1.818 56.178 58.000 -0.006 0.000 0.952 244 F CB 0.927 39.896 39.000 -0.051 0.000 1.326 244 F HN 0.268 nan 8.300 nan 0.000 0.456 245 D N 1.243 121.753 120.400 0.183 0.000 2.450 245 D HA 0.416 5.067 4.640 0.019 0.000 0.247 245 D C 1.101 177.471 176.300 0.118 0.000 1.162 245 D CA 1.977 56.033 54.000 0.093 0.000 0.879 245 D CB 0.968 41.817 40.800 0.083 0.000 1.163 245 D HN 1.109 nan 8.370 nan 0.000 0.472 246 G N 2.509 111.319 108.800 0.018 0.000 2.195 246 G HA2 -0.308 3.663 3.960 0.019 0.000 0.246 246 G HA3 -0.308 3.663 3.960 0.019 0.000 0.246 246 G C 0.522 175.382 174.900 -0.067 0.000 0.984 246 G CA 0.086 45.202 45.100 0.027 0.000 0.633 246 G HN 0.556 nan 8.290 nan 0.000 0.525 247 M N 1.596 120.951 119.600 -0.408 0.000 2.260 247 M HA 0.332 4.823 4.480 0.019 0.000 0.348 247 M C 0.076 176.232 176.300 -0.240 0.000 1.342 247 M CA 0.756 55.649 55.300 -0.678 0.000 1.040 247 M CB 0.157 32.020 32.600 -1.230 0.000 1.810 247 M HN 0.307 nan 8.290 nan 0.000 0.453 248 E N 5.886 126.015 120.200 -0.117 0.000 2.151 248 E HA 0.468 4.830 4.350 0.019 0.000 0.275 248 E C -1.221 175.364 176.600 -0.024 0.000 0.936 248 E CA -0.438 55.941 56.400 -0.035 0.000 0.777 248 E CB 1.735 31.440 29.700 0.008 0.000 1.108 248 E HN 0.640 nan 8.360 nan 0.000 0.401 249 I N 2.229 122.797 120.570 -0.003 0.000 2.406 249 I HA 0.391 4.572 4.170 0.019 0.000 0.290 249 I C 0.481 176.615 176.117 0.029 0.000 0.999 249 I CA -0.546 60.761 61.300 0.011 0.000 1.124 249 I CB 1.866 39.878 38.000 0.020 0.000 1.289 249 I HN 0.515 nan 8.210 nan 0.000 0.441 250 G N 4.760 113.577 108.800 0.028 0.000 2.552 250 G HA2 0.851 4.823 3.960 0.019 0.000 0.324 250 G HA3 0.851 4.823 3.960 0.019 0.000 0.324 250 G C -0.670 174.250 174.900 0.034 0.000 1.217 250 G CA -0.330 44.791 45.100 0.034 0.000 0.989 250 G HN 0.642 nan 8.290 nan 0.000 0.490 251 V N 0.000 119.937 119.914 0.039 0.000 2.409 251 V HA 0.000 4.131 4.120 0.019 0.000 0.244 251 V CA 0.000 62.322 62.300 0.037 0.000 1.235 251 V CB 0.000 nan 31.823 nan 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556