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 3o6v_1_B DATA FIRST_RESID 8 DATA SEQUENCE KTVFHLGVTE ADLNGATLAI IPGDPARVQK IAELMDNPVF LASHREYTVY DATA SEQUENCE RAELDGQSVV VCSTGIGGPS TSIAVEELAQ LGVRTFLRVG TTGAIQPHVN DATA SEQUENCE VGDMIVTTGS VRLDGASLHF APMEFPAVPD FDVATAMKAA AQESGATVHM DATA SEQUENCE GVTASSDTFY PGQERYDTFT GRVVRRFQGS MKEWQDMGVL NFEMESATLL DATA SEQUENCE TMCASSGLKA GCVAGVIINR TQKEIPDHAT LKETEARSIK VVVEAARKML 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.593 176.600 -0.012 0.000 0.988 8 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 8 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 9 T N 2.210 116.761 114.554 -0.006 0.000 2.812 9 T HA 0.594 4.942 4.350 -0.002 0.000 0.282 9 T C -0.518 174.186 174.700 0.008 0.000 0.990 9 T CA -0.573 61.519 62.100 -0.013 0.000 0.960 9 T CB 1.367 70.223 68.868 -0.020 0.000 0.948 9 T HN 0.259 nan 8.240 nan 0.000 0.438 10 V N 1.468 121.382 119.914 0.000 0.000 3.019 10 V HA 0.661 4.780 4.120 -0.002 0.000 0.317 10 V C 0.663 176.774 176.094 0.028 0.000 1.094 10 V CA -0.840 61.485 62.300 0.043 0.000 1.000 10 V CB 1.461 33.309 31.823 0.043 0.000 1.060 10 V HN 0.769 nan 8.190 nan 0.000 0.443 11 F N 0.635 120.549 119.950 -0.059 0.000 2.234 11 F HA 0.118 4.644 4.527 -0.001 0.000 0.296 11 F C 1.946 177.558 175.800 -0.314 0.000 1.089 11 F CA 2.124 60.010 58.000 -0.190 0.000 1.343 11 F CB 0.151 39.013 39.000 -0.230 0.000 1.040 11 F HN 0.811 nan 8.300 nan 0.000 0.498 12 H N -1.448 117.692 119.070 0.117 0.000 2.545 12 H HA 0.240 4.794 4.556 -0.003 0.000 0.283 12 H C 1.967 177.312 175.328 0.029 0.000 0.997 12 H CA 0.784 56.895 56.048 0.106 0.000 1.269 12 H CB -0.084 29.781 29.762 0.172 0.000 1.451 12 H HN 0.093 nan 8.280 nan 0.000 0.508 13 L N -0.175 121.076 121.223 0.047 0.000 2.313 13 L HA 0.114 4.453 4.340 -0.002 0.000 0.214 13 L C 1.231 178.102 176.870 0.002 0.000 1.119 13 L CA 0.771 55.614 54.840 0.004 0.000 0.809 13 L CB -0.266 41.758 42.059 -0.059 0.000 0.933 13 L HN 0.574 nan 8.230 nan 0.000 0.449 14 G N 1.135 109.904 108.800 -0.052 0.000 2.198 14 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.260 14 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.260 14 G C 0.120 174.972 174.900 -0.081 0.000 1.025 14 G CA 0.392 45.439 45.100 -0.087 0.000 0.769 14 G HN 0.323 nan 8.290 nan 0.000 0.507 15 V N -2.979 116.894 119.914 -0.068 0.000 3.001 15 V HA 0.991 5.110 4.120 -0.002 0.000 0.314 15 V C 0.300 176.364 176.094 -0.050 0.000 1.099 15 V CA -0.017 62.241 62.300 -0.069 0.000 0.989 15 V CB 1.812 33.591 31.823 -0.073 0.000 1.040 15 V HN 1.173 nan 8.190 nan 0.000 0.434 16 T N -1.900 112.626 114.554 -0.047 0.000 2.937 16 T HA 0.483 4.832 4.350 -0.002 0.000 0.283 16 T C 0.776 175.460 174.700 -0.027 0.000 1.012 16 T CA 0.313 62.393 62.100 -0.033 0.000 0.997 16 T CB 1.910 70.759 68.868 -0.032 0.000 1.136 16 T HN 0.944 nan 8.240 nan 0.000 0.551 17 E N 0.247 120.436 120.200 -0.018 0.000 2.110 17 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 17 E C 2.298 178.886 176.600 -0.020 0.000 0.988 17 E CA 1.176 57.567 56.400 -0.015 0.000 0.804 17 E CB -0.557 29.138 29.700 -0.009 0.000 0.745 17 E HN 0.779 nan 8.360 nan 0.000 0.458 18 A N 1.304 124.111 122.820 -0.020 0.000 1.940 18 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 18 A C 1.753 179.321 177.584 -0.027 0.000 1.176 18 A CA 1.849 53.873 52.037 -0.021 0.000 0.631 18 A CB -0.507 18.481 19.000 -0.020 0.000 0.814 18 A HN 0.280 nan 8.150 nan 0.000 0.446 19 D N 0.076 120.455 120.400 -0.035 0.000 2.221 19 D HA -0.108 4.531 4.640 -0.002 0.000 0.204 19 D C 1.684 177.959 176.300 -0.042 0.000 0.982 19 D CA 0.949 54.922 54.000 -0.046 0.000 0.857 19 D CB -0.228 40.534 40.800 -0.064 0.000 0.934 19 D HN 0.505 nan 8.370 nan 0.000 0.475 20 L N 0.029 121.231 121.223 -0.035 0.000 2.554 20 L HA 0.010 4.349 4.340 -0.002 0.000 0.226 20 L C 0.639 177.493 176.870 -0.026 0.000 1.137 20 L CA -0.080 54.741 54.840 -0.031 0.000 0.863 20 L CB -0.449 41.592 42.059 -0.031 0.000 0.985 20 L HN -0.022 nan 8.230 nan 0.000 0.451 21 N N 1.362 120.048 118.700 -0.023 0.000 2.716 21 N HA -0.226 4.512 4.740 -0.002 0.000 0.250 21 N C 0.900 176.399 175.510 -0.018 0.000 1.033 21 N CA 1.014 54.054 53.050 -0.018 0.000 0.727 21 N CB -1.046 37.433 38.487 -0.015 0.000 0.950 21 N HN 0.623 nan 8.380 nan 0.000 0.541 22 G N -2.596 106.191 108.800 -0.021 0.000 2.157 22 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.248 22 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.248 22 G C 0.353 175.235 174.900 -0.030 0.000 0.979 22 G CA 0.720 45.806 45.100 -0.022 0.000 0.650 22 G HN 1.459 nan 8.290 nan 0.000 0.529 23 A N 0.451 123.249 122.820 -0.035 0.000 2.546 23 A HA 0.574 4.893 4.320 -0.002 0.000 0.243 23 A C 1.462 179.005 177.584 -0.069 0.000 1.063 23 A CA 1.805 53.812 52.037 -0.051 0.000 0.757 23 A CB 0.189 19.157 19.000 -0.052 0.000 0.991 23 A HN 1.647 nan 8.150 nan 0.000 0.503 24 T N 0.247 114.750 114.554 -0.085 0.000 3.091 24 T HA 0.435 4.784 4.350 -0.002 0.000 0.277 24 T C -0.010 174.579 174.700 -0.185 0.000 0.996 24 T CA 0.015 62.048 62.100 -0.112 0.000 0.897 24 T CB -0.494 68.329 68.868 -0.075 0.000 1.109 24 T HN 0.569 nan 8.240 nan 0.000 0.534 25 L N 1.498 122.610 121.223 -0.184 0.000 2.410 25 L HA 0.870 5.208 4.340 -0.002 0.000 0.270 25 L C -1.374 175.358 176.870 -0.231 0.000 0.983 25 L CA -0.934 53.767 54.840 -0.232 0.000 0.822 25 L CB 1.879 43.856 42.059 -0.136 0.000 1.285 25 L HN 0.204 nan 8.230 nan 0.000 0.409 26 A N 5.580 128.204 122.820 -0.327 0.000 2.365 26 A HA 0.756 5.074 4.320 -0.002 0.000 0.318 26 A C -1.004 176.532 177.584 -0.081 0.000 1.091 26 A CA -0.579 51.348 52.037 -0.185 0.000 0.763 26 A CB 1.168 20.053 19.000 -0.191 0.000 1.248 26 A HN 0.674 nan 8.150 nan 0.000 0.442 27 I N 2.570 123.130 120.570 -0.016 0.000 2.331 27 I HA 0.350 4.518 4.170 -0.002 0.000 0.292 27 I C -0.435 175.717 176.117 0.058 0.000 0.998 27 I CA -0.310 61.001 61.300 0.019 0.000 1.267 27 I CB 1.313 39.315 38.000 0.005 0.000 1.386 27 I HN 0.599 nan 8.210 nan 0.000 0.476 28 I N 5.812 126.433 120.570 0.084 0.000 2.502 28 I HA 0.510 4.678 4.170 -0.002 0.000 0.276 28 I C -2.693 173.467 176.117 0.071 0.000 1.057 28 I CA -1.958 59.404 61.300 0.103 0.000 1.163 28 I CB 0.874 38.969 38.000 0.158 0.000 1.288 28 I HN 0.209 nan 8.210 nan 0.000 0.479 29 P HA 0.231 nan 4.420 nan 0.000 0.278 29 P C 0.746 178.071 177.300 0.040 0.000 1.266 29 P CA -0.117 63.004 63.100 0.035 0.000 0.807 29 P CB 1.650 33.362 31.700 0.019 0.000 1.094 30 G N -0.324 108.490 108.800 0.024 0.000 2.411 30 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.213 30 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.213 30 G C 0.292 175.194 174.900 0.005 0.000 1.166 30 G CA 0.450 45.560 45.100 0.016 0.000 0.802 30 G HN 0.517 nan 8.290 nan 0.000 0.533 31 D N 0.433 120.833 120.400 0.000 0.000 2.295 31 D HA 0.262 4.900 4.640 -0.002 0.000 0.248 31 D C -1.310 174.994 176.300 0.007 0.000 1.154 31 D CA -2.468 51.527 54.000 -0.008 0.000 0.857 31 D CB 2.073 42.865 40.800 -0.013 0.000 1.117 31 D HN -0.048 nan 8.370 nan 0.000 0.468 32 P HA -0.120 nan 4.420 nan 0.000 0.219 32 P C 0.854 178.178 177.300 0.041 0.000 1.146 32 P CA 0.907 64.035 63.100 0.047 0.000 0.808 32 P CB 0.130 31.859 31.700 0.048 0.000 0.779 33 A N -0.287 122.542 122.820 0.015 0.000 2.119 33 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 33 A C 2.103 179.676 177.584 -0.018 0.000 1.153 33 A CA 0.949 52.989 52.037 0.005 0.000 0.692 33 A CB -0.632 18.367 19.000 -0.001 0.000 0.799 33 A HN 0.004 nan 8.150 nan 0.000 0.458 34 R N -0.625 119.863 120.500 -0.020 0.000 2.276 34 R HA 0.085 4.424 4.340 -0.002 0.000 0.196 34 R C 1.803 178.062 176.300 -0.068 0.000 0.961 34 R CA 0.774 56.852 56.100 -0.037 0.000 1.024 34 R CB -0.854 29.432 30.300 -0.022 0.000 0.940 34 R HN 0.432 nan 8.270 nan 0.000 0.480 35 V N 1.529 121.400 119.914 -0.072 0.000 2.261 35 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 35 V C 2.686 178.563 176.094 -0.362 0.000 1.047 35 V CA 1.786 64.009 62.300 -0.128 0.000 1.015 35 V CB -0.469 31.343 31.823 -0.017 0.000 0.642 35 V HN 0.260 nan 8.190 nan 0.000 0.446 36 Q N 0.512 120.019 119.800 -0.489 0.000 2.124 36 Q HA -0.227 4.111 4.340 -0.002 0.000 0.202 36 Q C 2.259 178.074 176.000 -0.308 0.000 0.977 36 Q CA 1.754 57.159 55.803 -0.664 0.000 0.850 36 Q CB -0.154 28.355 28.738 -0.381 0.000 0.901 36 Q HN 0.630 nan 8.270 nan 0.000 0.429 37 K N -0.070 120.222 120.400 -0.180 0.000 2.097 37 K HA -0.095 4.224 4.320 -0.002 0.000 0.206 37 K C 2.267 178.812 176.600 -0.091 0.000 1.049 37 K CA 1.239 57.464 56.287 -0.103 0.000 0.933 37 K CB -0.091 32.367 32.500 -0.069 0.000 0.717 37 K HN 0.254 nan 8.250 nan 0.000 0.442 38 I N 1.027 121.536 120.570 -0.102 0.000 2.233 38 I HA -0.221 3.948 4.170 -0.002 0.000 0.243 38 I C 2.531 178.605 176.117 -0.072 0.000 1.093 38 I CA 0.937 62.194 61.300 -0.072 0.000 1.380 38 I CB -0.339 37.627 38.000 -0.057 0.000 1.067 38 I HN 0.100 nan 8.210 nan 0.000 0.413 39 A N 1.185 123.932 122.820 -0.122 0.000 1.933 39 A HA -0.244 4.074 4.320 -0.002 0.000 0.218 39 A C 2.188 179.754 177.584 -0.029 0.000 1.175 39 A CA 1.923 53.917 52.037 -0.071 0.000 0.628 39 A CB -0.770 18.159 19.000 -0.119 0.000 0.814 39 A HN 0.659 nan 8.150 nan 0.000 0.444 40 E N 0.115 120.283 120.200 -0.054 0.000 2.418 40 E HA -0.038 4.311 4.350 -0.002 0.000 0.197 40 E C 1.443 178.037 176.600 -0.010 0.000 1.026 40 E CA 0.643 57.033 56.400 -0.016 0.000 0.862 40 E CB -0.389 29.298 29.700 -0.021 0.000 0.799 40 E HN 0.609 nan 8.360 nan 0.000 0.518 41 L N 0.103 121.315 121.223 -0.018 0.000 2.478 41 L HA 0.128 4.466 4.340 -0.002 0.000 0.223 41 L C 1.401 178.268 176.870 -0.005 0.000 1.140 41 L CA 0.329 55.161 54.840 -0.013 0.000 0.842 41 L CB -0.248 41.800 42.059 -0.018 0.000 0.953 41 L HN 0.238 nan 8.230 nan 0.000 0.452 42 M N -1.484 118.116 119.600 0.000 0.000 2.823 42 M HA 0.287 4.766 4.480 -0.002 0.000 0.282 42 M C -0.622 175.687 176.300 0.016 0.000 1.177 42 M CA -0.791 54.513 55.300 0.007 0.000 0.871 42 M CB 1.122 33.727 32.600 0.008 0.000 1.595 42 M HN -0.185 nan 8.290 nan 0.000 0.524 43 D N 1.386 121.796 120.400 0.017 0.000 2.255 43 D HA 0.174 4.813 4.640 -0.002 0.000 0.249 43 D C -0.460 175.860 176.300 0.032 0.000 1.078 43 D CA 0.179 54.192 54.000 0.021 0.000 0.896 43 D CB 0.610 41.419 40.800 0.014 0.000 1.194 43 D HN 0.503 nan 8.370 nan 0.000 0.429 44 N N 0.724 119.446 118.700 0.037 0.000 2.725 44 N HA -0.105 4.633 4.740 -0.002 0.000 0.251 44 N C -2.411 173.140 175.510 0.068 0.000 1.031 44 N CA 0.263 53.340 53.050 0.044 0.000 0.720 44 N CB -1.112 37.394 38.487 0.031 0.000 0.930 44 N HN 0.365 nan 8.380 nan 0.000 0.543 45 P HA 0.185 nan 4.420 nan 0.000 0.271 45 P C -0.174 177.242 177.300 0.193 0.000 1.216 45 P CA 0.050 63.254 63.100 0.174 0.000 0.771 45 P CB 1.137 32.955 31.700 0.196 0.000 0.864 46 V N 4.651 124.670 119.914 0.175 0.000 2.686 46 V HA 0.249 4.368 4.120 -0.002 0.000 0.306 46 V C -0.174 175.793 176.094 -0.212 0.000 1.065 46 V CA -0.827 61.498 62.300 0.040 0.000 0.894 46 V CB 1.721 33.548 31.823 0.007 0.000 1.004 46 V HN 0.476 nan 8.190 nan 0.000 0.424 47 F N 4.538 124.107 119.950 -0.635 0.000 2.495 47 F HA 0.364 4.890 4.527 -0.001 0.000 0.365 47 F C 0.691 176.219 175.800 -0.453 0.000 1.090 47 F CA 0.294 57.653 58.000 -1.069 0.000 1.235 47 F CB 0.622 39.147 39.000 -0.791 0.000 1.119 47 F HN 0.444 nan 8.300 nan 0.000 0.562 48 L N 4.579 125.143 121.223 -1.098 0.000 2.433 48 L HA 0.510 4.848 4.340 -0.002 0.000 0.200 48 L C 0.455 176.771 176.870 -0.923 0.000 1.059 48 L CA 0.353 54.764 54.840 -0.715 0.000 0.835 48 L CB -0.238 41.590 42.059 -0.385 0.000 1.076 48 L HN 0.741 nan 8.230 nan 0.000 0.481 49 A N -0.959 121.106 122.820 -1.258 0.000 2.599 49 A HA 0.612 4.931 4.320 -0.002 0.000 0.294 49 A C -1.256 176.147 177.584 -0.302 0.000 1.055 49 A CA -0.284 51.375 52.037 -0.630 0.000 0.683 49 A CB 1.690 20.549 19.000 -0.234 0.000 1.278 49 A HN -0.138 nan 8.150 nan 0.000 0.412 50 S N -0.018 115.781 115.700 0.164 0.000 2.677 50 S HA 0.658 5.127 4.470 -0.002 0.000 0.283 50 S C -1.565 173.207 174.600 0.287 0.000 1.159 50 S CA -0.262 58.112 58.200 0.291 0.000 1.001 50 S CB 0.789 64.251 63.200 0.437 0.000 1.032 50 S HN 1.436 nan 8.310 nan 0.000 0.487 51 H N 3.444 122.612 119.070 0.164 0.000 2.966 51 H HA 0.623 5.177 4.556 -0.004 0.000 0.347 51 H C 0.393 175.805 175.328 0.140 0.000 1.048 51 H CA -0.101 56.035 56.048 0.147 0.000 1.295 51 H CB 0.755 30.608 29.762 0.151 0.000 1.744 51 H HN 0.898 nan 8.280 nan 0.000 0.513 52 R N 1.340 121.576 120.500 -0.440 0.000 3.835 52 R HA -0.216 4.122 4.340 -0.002 0.000 0.455 52 R C 0.228 176.377 176.300 -0.251 0.000 0.241 52 R CA 1.590 57.475 56.100 -0.357 0.000 1.439 52 R CB -0.946 29.125 30.300 -0.381 0.000 0.987 52 R HN 0.707 nan 8.270 nan 0.000 0.570 53 E N 0.837 120.774 120.200 -0.438 0.000 2.445 53 E HA 0.036 4.384 4.350 -0.002 0.000 0.189 53 E C -0.617 175.779 176.600 -0.341 0.000 1.069 53 E CA 0.383 56.553 56.400 -0.384 0.000 0.871 53 E CB 0.136 29.588 29.700 -0.413 0.000 0.991 53 E HN 0.205 nan 8.360 nan 0.000 0.481 54 Y N 0.214 120.551 120.300 0.061 0.000 2.491 54 Y HA 0.243 4.792 4.550 -0.002 0.000 0.334 54 Y C 0.331 176.296 175.900 0.108 0.000 0.969 54 Y CA -0.613 57.540 58.100 0.088 0.000 1.241 54 Y CB 1.097 39.626 38.460 0.115 0.000 1.105 54 Y HN -0.336 nan 8.280 nan 0.000 0.503 55 T N 3.894 118.595 114.554 0.244 0.000 2.771 55 T HA 0.615 4.964 4.350 -0.002 0.000 0.281 55 T C -0.487 174.346 174.700 0.221 0.000 0.982 55 T CA -0.600 61.649 62.100 0.248 0.000 0.978 55 T CB 0.910 69.951 68.868 0.288 0.000 0.930 55 T HN 0.237 nan 8.240 nan 0.000 0.447 56 V N 4.351 124.332 119.914 0.111 0.000 2.487 56 V HA 0.531 4.650 4.120 -0.002 0.000 0.298 56 V C -1.158 174.949 176.094 0.021 0.000 1.028 56 V CA -0.987 61.350 62.300 0.062 0.000 0.860 56 V CB 1.104 32.900 31.823 -0.045 0.000 0.991 56 V HN 0.848 nan 8.190 nan 0.000 0.427 57 Y N 2.674 122.944 120.300 -0.050 0.000 2.562 57 Y HA 0.687 5.235 4.550 -0.003 0.000 0.343 57 Y C 0.282 176.165 175.900 -0.029 0.000 1.025 57 Y CA -0.852 57.230 58.100 -0.030 0.000 1.082 57 Y CB 2.362 40.846 38.460 0.041 0.000 1.264 57 Y HN 0.508 nan 8.280 nan 0.000 0.478 58 R N 1.449 122.013 120.500 0.107 0.000 2.732 58 R HA 0.911 5.249 4.340 -0.002 0.000 0.278 58 R C -1.449 174.910 176.300 0.098 0.000 0.976 58 R CA -0.429 55.711 56.100 0.066 0.000 0.963 58 R CB 1.571 31.875 30.300 0.007 0.000 1.150 58 R HN 0.821 nan 8.270 nan 0.000 0.478 59 A N 2.404 125.261 122.820 0.063 0.000 2.529 59 A HA 0.524 4.842 4.320 -0.002 0.000 0.296 59 A C -1.661 175.939 177.584 0.026 0.000 1.205 59 A CA -0.788 51.282 52.037 0.055 0.000 0.671 59 A CB 1.678 20.715 19.000 0.060 0.000 1.301 59 A HN 0.719 nan 8.150 nan 0.000 0.450 60 E N -0.652 119.560 120.200 0.020 0.000 2.248 60 E HA 0.563 4.912 4.350 -0.002 0.000 0.267 60 E C -1.819 174.784 176.600 0.005 0.000 0.877 60 E CA -0.576 55.830 56.400 0.008 0.000 0.759 60 E CB 2.610 32.315 29.700 0.008 0.000 1.182 60 E HN 0.413 nan 8.360 nan 0.000 0.418 61 L N 3.320 124.541 121.223 -0.002 0.000 2.372 61 L HA 0.371 4.709 4.340 -0.002 0.000 0.274 61 L C -0.995 175.871 176.870 -0.007 0.000 0.988 61 L CA -0.241 54.595 54.840 -0.005 0.000 0.833 61 L CB 1.118 43.171 42.059 -0.010 0.000 1.236 61 L HN 0.490 nan 8.230 nan 0.000 0.410 62 D N 4.595 124.992 120.400 -0.005 0.000 2.701 62 D HA -0.207 4.432 4.640 -0.002 0.000 0.235 62 D C 1.140 177.437 176.300 -0.005 0.000 1.155 62 D CA 1.605 55.602 54.000 -0.005 0.000 0.649 62 D CB -1.010 39.786 40.800 -0.007 0.000 1.050 62 D HN 1.238 nan 8.370 nan 0.000 0.425 63 G N -0.645 108.153 108.800 -0.003 0.000 2.159 63 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.256 63 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.256 63 G C 0.120 175.017 174.900 -0.006 0.000 0.977 63 G CA 0.517 45.615 45.100 -0.003 0.000 0.652 63 G HN 0.511 nan 8.290 nan 0.000 0.531 64 Q N 0.324 120.119 119.800 -0.008 0.000 2.337 64 Q HA 0.592 4.930 4.340 -0.002 0.000 0.266 64 Q C -0.277 175.715 176.000 -0.013 0.000 1.023 64 Q CA -0.540 55.255 55.803 -0.012 0.000 0.829 64 Q CB 1.833 30.562 28.738 -0.016 0.000 1.306 64 Q HN 0.203 nan 8.270 nan 0.000 0.449 65 S N 1.430 117.121 115.700 -0.015 0.000 2.533 65 S HA 0.270 4.738 4.470 -0.002 0.000 0.282 65 S C -0.018 174.567 174.600 -0.024 0.000 1.304 65 S CA -0.581 57.610 58.200 -0.015 0.000 1.063 65 S CB 0.313 63.503 63.200 -0.017 0.000 0.881 65 S HN 0.444 nan 8.310 nan 0.000 0.493 66 V N 1.281 121.185 119.914 -0.018 0.000 2.914 66 V HA 0.826 4.944 4.120 -0.002 0.000 0.314 66 V C -0.523 175.563 176.094 -0.014 0.000 1.084 66 V CA -0.882 61.401 62.300 -0.028 0.000 0.963 66 V CB 1.748 33.556 31.823 -0.026 0.000 1.025 66 V HN 0.488 nan 8.190 nan 0.000 0.432 67 V N 3.183 123.080 119.914 -0.028 0.000 2.547 67 V HA 0.664 4.782 4.120 -0.002 0.000 0.299 67 V C -0.205 175.899 176.094 0.017 0.000 1.040 67 V CA -0.510 61.789 62.300 -0.002 0.000 0.913 67 V CB 1.806 33.617 31.823 -0.020 0.000 0.992 67 V HN 0.826 nan 8.190 nan 0.000 0.449 68 V N 3.066 123.016 119.914 0.060 0.000 2.444 68 V HA 0.521 4.640 4.120 -0.002 0.000 0.294 68 V C -0.445 175.710 176.094 0.101 0.000 1.022 68 V CA -0.437 61.902 62.300 0.064 0.000 0.850 68 V CB 1.543 33.393 31.823 0.045 0.000 0.992 68 V HN 1.011 nan 8.190 nan 0.000 0.426 69 C N 5.102 124.462 119.300 0.101 0.000 2.516 69 C HA 0.698 5.156 4.460 -0.002 0.000 0.338 69 C C 0.554 175.633 174.990 0.148 0.000 1.132 69 C CA -0.367 58.731 59.018 0.133 0.000 1.310 69 C CB 0.939 28.754 27.740 0.125 0.000 1.898 69 C HN 1.065 nan 8.230 nan 0.000 0.452 70 S N 3.377 119.176 115.700 0.166 0.000 2.603 70 S HA 0.426 4.895 4.470 -0.002 0.000 0.268 70 S C 0.885 175.616 174.600 0.218 0.000 1.317 70 S CA 0.427 58.713 58.200 0.144 0.000 1.012 70 S CB 1.306 64.565 63.200 0.100 0.000 0.926 70 S HN 1.089 nan 8.310 nan 0.000 0.539 71 T N -2.227 112.415 114.554 0.147 0.000 2.985 71 T HA 0.545 4.894 4.350 -0.002 0.000 0.254 71 T C 1.139 175.879 174.700 0.066 0.000 1.021 71 T CA 0.395 62.607 62.100 0.186 0.000 0.957 71 T CB -0.749 68.186 68.868 0.113 0.000 1.047 71 T HN 1.966 nan 8.240 nan 0.000 0.511 72 G N 1.561 110.340 108.800 -0.035 0.000 2.741 72 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.222 72 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.222 72 G C -0.685 174.186 174.900 -0.048 0.000 1.364 72 G CA -0.475 44.565 45.100 -0.101 0.000 0.866 72 G HN 0.635 nan 8.290 nan 0.000 0.555 73 I N 2.052 122.588 120.570 -0.058 0.000 2.365 73 I HA 0.573 4.741 4.170 -0.002 0.000 0.291 73 I C 1.031 177.134 176.117 -0.023 0.000 1.004 73 I CA 0.864 62.143 61.300 -0.036 0.000 1.311 73 I CB 0.961 38.933 38.000 -0.047 0.000 1.401 73 I HN 2.080 nan 8.210 nan 0.000 0.491 74 G N 3.773 112.568 108.800 -0.008 0.000 2.662 74 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.686 74 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.686 74 G C 0.542 175.440 174.900 -0.003 0.000 1.271 74 G CA -0.437 44.660 45.100 -0.004 0.000 0.816 74 G HN 0.949 nan 8.290 nan 0.000 0.608 75 G N 0.186 108.983 108.800 -0.005 0.000 2.418 75 G HA2 0.102 4.061 3.960 -0.002 0.000 0.217 75 G HA3 0.102 4.061 3.960 -0.002 0.000 0.217 75 G C 0.114 175.010 174.900 -0.006 0.000 1.158 75 G CA 2.049 47.145 45.100 -0.007 0.000 0.771 75 G HN 0.681 nan 8.290 nan 0.000 0.545 76 P HA -0.096 nan 4.420 nan 0.000 0.214 76 P C 2.321 179.628 177.300 0.012 0.000 1.163 76 P CA 1.827 64.914 63.100 -0.022 0.000 0.883 76 P CB -0.097 31.583 31.700 -0.033 0.000 0.788 77 S N -1.680 114.034 115.700 0.023 0.000 2.368 77 S HA -0.142 4.327 4.470 -0.002 0.000 0.225 77 S C 1.908 176.599 174.600 0.152 0.000 1.030 77 S CA 2.039 60.286 58.200 0.079 0.000 0.999 77 S CB -1.341 61.859 63.200 -0.001 0.000 0.844 77 S HN 0.132 nan 8.310 nan 0.000 0.459 78 T N 1.709 116.307 114.554 0.074 0.000 2.746 78 T HA -0.103 4.245 4.350 -0.002 0.000 0.267 78 T C 2.211 176.906 174.700 -0.008 0.000 1.039 78 T CA 1.661 63.791 62.100 0.049 0.000 1.142 78 T CB -0.608 68.260 68.868 -0.000 0.000 0.866 78 T HN 0.727 nan 8.240 nan 0.000 0.444 79 S N 1.356 117.051 115.700 -0.008 0.000 2.399 79 S HA -0.049 4.420 4.470 -0.002 0.000 0.231 79 S C 2.064 176.654 174.600 -0.017 0.000 1.022 79 S CA 0.809 59.001 58.200 -0.014 0.000 0.983 79 S CB -0.770 62.507 63.200 0.127 0.000 0.803 79 S HN 0.500 nan 8.310 nan 0.000 0.480 80 I N 2.064 122.618 120.570 -0.025 0.000 2.202 80 I HA -0.105 4.063 4.170 -0.002 0.000 0.242 80 I C 3.099 179.116 176.117 -0.166 0.000 1.091 80 I CA 1.089 62.327 61.300 -0.103 0.000 1.368 80 I CB -0.671 37.197 38.000 -0.219 0.000 1.058 80 I HN 0.435 nan 8.210 nan 0.000 0.410 81 A N 0.421 123.125 122.820 -0.192 0.000 1.877 81 A HA -0.158 4.160 4.320 -0.002 0.000 0.216 81 A C 2.414 179.946 177.584 -0.086 0.000 1.186 81 A CA 1.801 53.709 52.037 -0.214 0.000 0.620 81 A CB -0.988 17.977 19.000 -0.058 0.000 0.822 81 A HN 0.235 nan 8.150 nan 0.000 0.443 82 V N 0.222 120.053 119.914 -0.138 0.000 2.295 82 V HA -0.254 3.864 4.120 -0.002 0.000 0.246 82 V C 2.638 178.629 176.094 -0.171 0.000 1.049 82 V CA 2.484 64.598 62.300 -0.310 0.000 1.024 82 V CB -0.777 30.695 31.823 -0.585 0.000 0.648 82 V HN 0.769 nan 8.190 nan 0.000 0.447 83 E N 0.895 121.029 120.200 -0.111 0.000 2.051 83 E HA -0.244 4.104 4.350 -0.002 0.000 0.192 83 E C 2.073 178.688 176.600 0.026 0.000 0.991 83 E CA 1.978 58.364 56.400 -0.022 0.000 0.799 83 E CB -0.298 29.420 29.700 0.030 0.000 0.748 83 E HN 0.688 nan 8.360 nan 0.000 0.449 84 E N -0.131 120.078 120.200 0.015 0.000 2.152 84 E HA -0.088 4.260 4.350 -0.002 0.000 0.192 84 E C 2.261 178.893 176.600 0.053 0.000 0.983 84 E CA 0.851 57.271 56.400 0.034 0.000 0.818 84 E CB -0.105 29.605 29.700 0.017 0.000 0.758 84 E HN 0.309 nan 8.360 nan 0.000 0.467 85 L N 0.661 121.937 121.223 0.089 0.000 2.083 85 L HA -0.162 4.176 4.340 -0.002 0.000 0.209 85 L C 2.575 179.549 176.870 0.172 0.000 1.083 85 L CA 0.978 55.906 54.840 0.148 0.000 0.752 85 L CB -0.414 41.816 42.059 0.285 0.000 0.899 85 L HN 0.143 nan 8.230 nan 0.000 0.433 86 A N -0.541 122.416 122.820 0.228 0.000 1.930 86 A HA -0.225 4.093 4.320 -0.002 0.000 0.217 86 A C 2.195 179.837 177.584 0.097 0.000 1.175 86 A CA 1.290 53.444 52.037 0.194 0.000 0.627 86 A CB -0.403 18.700 19.000 0.171 0.000 0.815 86 A HN 0.477 nan 8.150 nan 0.000 0.443 87 Q N -0.503 119.341 119.800 0.074 0.000 2.181 87 Q HA -0.057 4.281 4.340 -0.002 0.000 0.205 87 Q C 1.333 177.357 176.000 0.039 0.000 0.980 87 Q CA 1.121 56.955 55.803 0.051 0.000 0.862 87 Q CB -0.275 28.491 28.738 0.048 0.000 0.905 87 Q HN 0.668 nan 8.270 nan 0.000 0.429 88 L N -1.059 120.187 121.223 0.039 0.000 2.611 88 L HA 0.210 4.549 4.340 -0.002 0.000 0.229 88 L C 0.992 177.868 176.870 0.010 0.000 1.137 88 L CA 0.371 55.222 54.840 0.019 0.000 0.901 88 L CB 0.231 42.296 42.059 0.011 0.000 1.098 88 L HN 0.392 nan 8.230 nan 0.000 0.456 89 G N -0.339 108.473 108.800 0.020 0.000 2.184 89 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.206 89 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.206 89 G C 0.178 175.067 174.900 -0.018 0.000 0.995 89 G CA -0.257 44.846 45.100 0.005 0.000 0.651 89 G HN 0.045 nan 8.290 nan 0.000 0.511 90 V N 1.745 121.643 119.914 -0.026 0.000 2.555 90 V HA 0.459 4.578 4.120 -0.002 0.000 0.286 90 V C 1.377 177.403 176.094 -0.114 0.000 1.044 90 V CA 0.090 62.298 62.300 -0.153 0.000 1.026 90 V CB 1.412 33.070 31.823 -0.275 0.000 0.981 90 V HN 0.322 nan 8.190 nan 0.000 0.480 91 R N 1.703 122.090 120.500 -0.187 0.000 2.453 91 R HA 0.220 4.558 4.340 -0.002 0.000 0.233 91 R C 0.111 176.377 176.300 -0.056 0.000 0.895 91 R CA 0.131 56.216 56.100 -0.026 0.000 1.028 91 R CB 0.923 31.221 30.300 -0.003 0.000 1.255 91 R HN 0.650 nan 8.270 nan 0.000 0.571 92 T N 1.245 115.603 114.554 -0.326 0.000 2.848 92 T HA 0.603 4.951 4.350 -0.002 0.000 0.285 92 T C -1.069 173.343 174.700 -0.481 0.000 0.995 92 T CA -0.257 61.717 62.100 -0.211 0.000 0.970 92 T CB 1.291 70.086 68.868 -0.123 0.000 0.976 92 T HN -0.165 nan 8.240 nan 0.000 0.441 93 F N 2.752 122.695 119.950 -0.013 0.000 2.507 93 F HA 0.569 5.094 4.527 -0.003 0.000 0.328 93 F C -0.785 175.007 175.800 -0.014 0.000 1.136 93 F CA -1.036 56.956 58.000 -0.014 0.000 0.930 93 F CB 1.341 40.327 39.000 -0.023 0.000 1.166 93 F HN 0.227 nan 8.300 nan 0.000 0.436 94 L N 4.015 125.305 121.223 0.111 0.000 2.294 94 L HA 0.520 4.858 4.340 -0.002 0.000 0.283 94 L C -0.067 176.844 176.870 0.069 0.000 1.015 94 L CA -0.585 54.294 54.840 0.065 0.000 0.831 94 L CB 1.268 43.338 42.059 0.018 0.000 1.217 94 L HN 0.421 nan 8.230 nan 0.000 0.420 95 R N 2.734 123.271 120.500 0.062 0.000 2.340 95 R HA 0.699 5.038 4.340 -0.002 0.000 0.300 95 R C -1.174 175.142 176.300 0.025 0.000 1.069 95 R CA -0.184 55.944 56.100 0.046 0.000 0.984 95 R CB 1.231 31.552 30.300 0.035 0.000 1.003 95 R HN 0.401 nan 8.270 nan 0.000 0.459 96 V N 4.051 123.978 119.914 0.022 0.000 2.914 96 V HA 0.983 5.101 4.120 -0.002 0.000 0.314 96 V C -0.378 175.722 176.094 0.009 0.000 1.084 96 V CA 0.335 62.642 62.300 0.010 0.000 0.963 96 V CB 1.840 33.666 31.823 0.004 0.000 1.025 96 V HN 0.986 nan 8.190 nan 0.000 0.432 97 G N 2.914 111.717 108.800 0.005 0.000 2.427 97 G HA2 0.612 4.571 3.960 -0.002 0.000 0.306 97 G HA3 0.612 4.571 3.960 -0.002 0.000 0.306 97 G C -0.682 174.220 174.900 0.003 0.000 1.280 97 G CA 0.195 45.298 45.100 0.005 0.000 0.837 97 G HN 1.262 nan 8.290 nan 0.000 0.482 98 T N -2.774 111.784 114.554 0.006 0.000 2.930 98 T HA 0.825 5.174 4.350 -0.002 0.000 0.290 98 T C -0.466 174.244 174.700 0.017 0.000 1.052 98 T CA -0.333 61.772 62.100 0.007 0.000 1.017 98 T CB 2.176 71.045 68.868 0.002 0.000 1.137 98 T HN 1.299 nan 8.240 nan 0.000 0.511 99 T N -0.799 113.765 114.554 0.018 0.000 2.802 99 T HA 0.665 5.014 4.350 -0.002 0.000 0.311 99 T C -0.043 174.669 174.700 0.021 0.000 1.405 99 T CA -0.139 61.976 62.100 0.025 0.000 1.016 99 T CB 1.223 70.100 68.868 0.016 0.000 1.352 99 T HN 1.164 nan 8.240 nan 0.000 0.498 100 G N 0.608 109.426 108.800 0.030 0.000 2.522 100 G HA2 0.734 4.693 3.960 -0.002 0.000 0.304 100 G HA3 0.734 4.693 3.960 -0.002 0.000 0.304 100 G C -0.566 174.332 174.900 -0.003 0.000 1.210 100 G CA -0.114 44.997 45.100 0.018 0.000 0.960 100 G HN 1.016 nan 8.290 nan 0.000 0.497 101 A N -0.627 122.178 122.820 -0.025 0.000 2.423 101 A HA 0.661 4.980 4.320 -0.002 0.000 0.304 101 A C 0.383 177.935 177.584 -0.054 0.000 1.104 101 A CA -0.633 51.361 52.037 -0.073 0.000 0.757 101 A CB 1.278 20.198 19.000 -0.135 0.000 1.313 101 A HN 1.204 nan 8.150 nan 0.000 0.423 102 I N -2.600 117.918 120.570 -0.086 0.000 4.081 102 I HA 0.303 4.471 4.170 -0.002 0.000 0.333 102 I C -0.428 175.652 176.117 -0.061 0.000 1.413 102 I CA -0.164 61.109 61.300 -0.046 0.000 1.110 102 I CB 0.397 38.370 38.000 -0.046 0.000 1.082 102 I HN 0.275 nan 8.210 nan 0.000 0.402 103 Q N 2.086 121.807 119.800 -0.131 0.000 2.307 103 Q HA 0.388 4.727 4.340 -0.002 0.000 0.262 103 Q C -2.003 173.899 176.000 -0.163 0.000 0.961 103 Q CA -1.953 53.767 55.803 -0.138 0.000 0.882 103 Q CB 2.051 30.630 28.738 -0.265 0.000 1.264 103 Q HN 0.002 nan 8.270 nan 0.000 0.446 104 P HA -0.151 nan 4.420 nan 0.000 0.222 104 P C 0.846 178.137 177.300 -0.015 0.000 1.147 104 P CA 1.280 64.371 63.100 -0.015 0.000 0.790 104 P CB 0.136 31.858 31.700 0.038 0.000 0.780 105 H N -2.096 116.952 119.070 -0.038 0.000 2.551 105 H HA 0.126 4.681 4.556 -0.002 0.000 0.266 105 H C -0.042 175.261 175.328 -0.041 0.000 0.977 105 H CA 0.172 56.209 56.048 -0.019 0.000 1.163 105 H CB -0.501 29.260 29.762 -0.001 0.000 1.381 105 H HN -0.095 nan 8.280 nan 0.000 0.581 106 V N 3.507 123.091 119.914 -0.550 0.000 2.406 106 V HA 0.085 4.203 4.120 -0.002 0.000 0.272 106 V C 0.042 176.044 176.094 -0.154 0.000 1.043 106 V CA -0.708 61.306 62.300 -0.476 0.000 0.915 106 V CB 1.045 32.460 31.823 -0.679 0.000 0.988 106 V HN 0.369 nan 8.190 nan 0.000 0.466 107 N N 2.821 121.514 118.700 -0.011 0.000 2.492 107 N HA 0.400 5.139 4.740 -0.002 0.000 0.289 107 N C -0.321 175.197 175.510 0.013 0.000 1.133 107 N CA -0.521 52.537 53.050 0.012 0.000 0.961 107 N CB 2.041 40.555 38.487 0.045 0.000 1.186 107 N HN 0.358 nan 8.380 nan 0.000 0.493 108 V N 1.037 120.955 119.914 0.006 0.000 2.617 108 V HA 0.220 4.338 4.120 -0.002 0.000 0.304 108 V C 1.499 177.601 176.094 0.014 0.000 1.040 108 V CA 1.535 63.840 62.300 0.007 0.000 1.149 108 V CB 0.186 32.012 31.823 0.006 0.000 0.914 108 V HN 1.058 nan 8.190 nan 0.000 0.487 109 G N 3.860 112.667 108.800 0.012 0.000 2.254 109 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.225 109 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.225 109 G C -0.005 174.907 174.900 0.021 0.000 1.003 109 G CA 0.003 45.110 45.100 0.011 0.000 0.622 109 G HN 0.655 nan 8.290 nan 0.000 0.507 110 D N 0.960 121.388 120.400 0.046 0.000 2.360 110 D HA 0.585 5.223 4.640 -0.002 0.000 0.242 110 D C 1.013 177.355 176.300 0.069 0.000 1.184 110 D CA 0.410 54.456 54.000 0.077 0.000 0.930 110 D CB 0.447 41.374 40.800 0.212 0.000 1.161 110 D HN 0.321 nan 8.370 nan 0.000 0.447 111 M N 0.747 120.384 119.600 0.061 0.000 2.456 111 M HA 0.458 4.936 4.480 -0.002 0.000 0.324 111 M C -0.541 175.811 176.300 0.086 0.000 1.124 111 M CA -0.710 54.618 55.300 0.047 0.000 0.959 111 M CB 1.970 34.573 32.600 0.006 0.000 1.692 111 M HN 0.087 nan 8.290 nan 0.000 0.444 112 I N 2.370 122.978 120.570 0.063 0.000 2.378 112 I HA 0.422 4.591 4.170 -0.002 0.000 0.291 112 I C -0.808 175.322 176.117 0.023 0.000 0.992 112 I CA -0.918 60.420 61.300 0.063 0.000 1.154 112 I CB 1.955 39.972 38.000 0.028 0.000 1.315 112 I HN 0.308 nan 8.210 nan 0.000 0.448 113 V N 5.021 124.945 119.914 0.017 0.000 2.384 113 V HA 0.260 4.379 4.120 -0.002 0.000 0.287 113 V C 0.251 176.340 176.094 -0.009 0.000 1.020 113 V CA -0.543 61.753 62.300 -0.008 0.000 0.850 113 V CB 1.613 33.419 31.823 -0.028 0.000 0.987 113 V HN 0.705 nan 8.190 nan 0.000 0.436 114 T N 3.566 118.112 114.554 -0.014 0.000 2.814 114 T HA 0.163 4.512 4.350 -0.002 0.000 0.297 114 T C 1.259 175.950 174.700 -0.014 0.000 0.956 114 T CA 0.400 62.490 62.100 -0.017 0.000 1.123 114 T CB 0.899 69.755 68.868 -0.020 0.000 0.902 114 T HN 0.980 nan 8.240 nan 0.000 0.528 115 T N 0.143 114.692 114.554 -0.009 0.000 3.044 115 T HA 0.462 4.810 4.350 -0.002 0.000 0.250 115 T C 0.833 175.538 174.700 0.008 0.000 1.081 115 T CA 0.046 62.149 62.100 0.005 0.000 1.040 115 T CB 0.372 69.251 68.868 0.018 0.000 0.962 115 T HN 0.785 nan 8.240 nan 0.000 0.506 116 G N -0.181 108.613 108.800 -0.010 0.000 2.556 116 G HA2 0.486 4.445 3.960 -0.002 0.000 0.294 116 G HA3 0.486 4.445 3.960 -0.002 0.000 0.294 116 G C -1.588 173.285 174.900 -0.044 0.000 1.516 116 G CA -0.737 44.352 45.100 -0.019 0.000 0.824 116 G HN 0.157 nan 8.290 nan 0.000 0.535 117 S N -0.482 115.191 115.700 -0.046 0.000 2.500 117 S HA 0.617 5.085 4.470 -0.002 0.000 0.301 117 S C 0.196 174.732 174.600 -0.105 0.000 1.092 117 S CA -0.616 57.536 58.200 -0.079 0.000 1.030 117 S CB 1.880 65.050 63.200 -0.051 0.000 1.031 117 S HN 0.760 nan 8.310 nan 0.000 0.483 118 V N 3.679 123.472 119.914 -0.201 0.000 2.521 118 V HA 0.185 4.304 4.120 -0.002 0.000 0.286 118 V C 0.645 176.647 176.094 -0.153 0.000 1.034 118 V CA -0.072 62.071 62.300 -0.262 0.000 1.045 118 V CB -0.027 31.422 31.823 -0.623 0.000 0.974 118 V HN 0.715 nan 8.190 nan 0.000 0.480 119 R N 5.301 125.765 120.500 -0.060 0.000 2.891 119 R HA 0.320 4.658 4.340 -0.002 0.000 0.248 119 R C -0.019 176.316 176.300 0.058 0.000 1.439 119 R CA -0.128 55.980 56.100 0.013 0.000 1.288 119 R CB 0.013 30.345 30.300 0.053 0.000 1.212 119 R HN 0.667 nan 8.270 nan 0.000 0.605 120 L N 2.124 123.388 121.223 0.068 0.000 2.912 120 L HA 0.133 4.471 4.340 -0.002 0.000 0.240 120 L C 0.252 177.214 176.870 0.153 0.000 1.262 120 L CA -0.248 54.702 54.840 0.183 0.000 1.058 120 L CB -0.664 41.552 42.059 0.262 0.000 1.383 120 L HN 0.502 nan 8.230 nan 0.000 0.512 121 D N -1.447 119.016 120.400 0.105 0.000 2.654 121 D HA 0.335 4.974 4.640 -0.002 0.000 0.255 121 D C 0.724 177.075 176.300 0.085 0.000 1.101 121 D CA -0.335 53.711 54.000 0.078 0.000 1.116 121 D CB 1.782 42.610 40.800 0.048 0.000 1.348 121 D HN -0.079 nan 8.370 nan 0.000 0.609 122 G N -1.274 107.558 108.800 0.055 0.000 2.747 122 G HA2 0.257 4.215 3.960 -0.002 0.000 0.202 122 G HA3 0.257 4.215 3.960 -0.002 0.000 0.202 122 G C 1.251 176.157 174.900 0.011 0.000 1.090 122 G CA 0.577 45.712 45.100 0.059 0.000 0.779 122 G HN 0.612 nan 8.290 nan 0.000 0.535 123 A N 1.762 124.542 122.820 -0.067 0.000 2.015 123 A HA 0.025 4.343 4.320 -0.002 0.000 0.219 123 A C 2.650 180.310 177.584 0.126 0.000 1.163 123 A CA 2.276 54.226 52.037 -0.144 0.000 0.646 123 A CB -0.620 18.341 19.000 -0.065 0.000 0.806 123 A HN 0.702 nan 8.150 nan 0.000 0.448 124 S N 0.380 116.172 115.700 0.153 0.000 2.383 124 S HA -0.140 4.328 4.470 -0.002 0.000 0.229 124 S C 1.694 176.435 174.600 0.234 0.000 1.030 124 S CA 1.540 59.870 58.200 0.217 0.000 1.002 124 S CB -0.766 62.513 63.200 0.132 0.000 0.829 124 S HN 0.464 nan 8.310 nan 0.000 0.467 125 L N 0.788 122.128 121.223 0.195 0.000 2.456 125 L HA 0.023 4.361 4.340 -0.002 0.000 0.224 125 L C 2.294 179.242 176.870 0.129 0.000 1.148 125 L CA 0.950 55.886 54.840 0.160 0.000 0.825 125 L CB -0.697 41.454 42.059 0.153 0.000 0.937 125 L HN 0.497 nan 8.230 nan 0.000 0.450 126 H N -1.694 117.306 119.070 -0.117 0.000 2.551 126 H HA 0.010 4.565 4.556 -0.002 0.000 0.266 126 H C 1.298 176.230 175.328 -0.660 0.000 0.977 126 H CA 0.636 56.458 56.048 -0.376 0.000 1.163 126 H CB 0.399 29.877 29.762 -0.474 0.000 1.381 126 H HN 0.358 nan 8.280 nan 0.000 0.581 127 F N -0.312 119.653 119.950 0.026 0.000 2.667 127 F HA 0.425 4.950 4.527 -0.003 0.000 0.288 127 F C 0.879 176.585 175.800 -0.156 0.000 1.086 127 F CA -0.015 57.942 58.000 -0.072 0.000 1.297 127 F CB 1.009 39.950 39.000 -0.098 0.000 1.059 127 F HN -0.040 nan 8.300 nan 0.000 0.624 128 A N 0.340 123.171 122.820 0.018 0.000 2.574 128 A HA 0.641 4.959 4.320 -0.002 0.000 0.297 128 A C -2.777 174.821 177.584 0.023 0.000 1.062 128 A CA -1.461 50.519 52.037 -0.094 0.000 0.686 128 A CB 0.687 19.446 19.000 -0.401 0.000 1.285 128 A HN -0.182 nan 8.150 nan 0.000 0.403 129 P HA 0.136 nan 4.420 nan 0.000 0.272 129 P C 0.812 178.188 177.300 0.126 0.000 1.240 129 P CA -0.249 62.896 63.100 0.075 0.000 0.791 129 P CB 0.451 32.191 31.700 0.067 0.000 0.978 130 M N 1.061 120.724 119.600 0.105 0.000 2.279 130 M HA -0.162 4.317 4.480 -0.002 0.000 0.264 130 M C 1.475 177.849 176.300 0.122 0.000 1.062 130 M CA 1.891 57.258 55.300 0.111 0.000 1.099 130 M CB -1.180 31.471 32.600 0.085 0.000 1.394 130 M HN 0.296 nan 8.290 nan 0.000 0.426 131 E N -0.849 119.422 120.200 0.118 0.000 2.265 131 E HA -0.098 4.250 4.350 -0.002 0.000 0.196 131 E C 0.198 176.871 176.600 0.122 0.000 0.996 131 E CA 0.506 56.966 56.400 0.101 0.000 0.832 131 E CB -0.414 29.337 29.700 0.085 0.000 0.756 131 E HN 0.486 nan 8.360 nan 0.000 0.491 132 F N 2.350 122.319 119.950 0.032 0.000 2.484 132 F HA 0.163 4.688 4.527 -0.002 0.000 0.360 132 F C -1.992 173.824 175.800 0.026 0.000 1.101 132 F CA -2.859 55.160 58.000 0.031 0.000 1.251 132 F CB 0.622 39.646 39.000 0.040 0.000 1.132 132 F HN -0.137 nan 8.300 nan 0.000 0.570 133 P HA 0.177 nan 4.420 nan 0.000 0.281 133 P C -1.402 175.918 177.300 0.034 0.000 1.252 133 P CA -0.414 62.604 63.100 -0.136 0.000 0.778 133 P CB 1.245 32.799 31.700 -0.244 0.000 0.895 134 A N 3.914 126.781 122.820 0.078 0.000 2.915 134 A HA 0.361 4.680 4.320 -0.002 0.000 0.292 134 A C 0.029 177.640 177.584 0.045 0.000 1.632 134 A CA -0.339 51.755 52.037 0.096 0.000 1.337 134 A CB -0.695 18.341 19.000 0.060 0.000 1.111 134 A HN 0.470 nan 8.150 nan 0.000 0.569 135 V N 4.326 124.274 119.914 0.057 0.000 2.680 135 V HA 0.676 4.794 4.120 -0.002 0.000 0.309 135 V C -2.449 173.680 176.094 0.057 0.000 1.052 135 V CA -2.148 60.173 62.300 0.035 0.000 0.908 135 V CB 2.502 34.328 31.823 0.006 0.000 1.001 135 V HN 0.673 nan 8.190 nan 0.000 0.431 136 P HA 0.203 nan 4.420 nan 0.000 0.276 136 P C -0.953 176.397 177.300 0.083 0.000 1.252 136 P CA -0.169 62.962 63.100 0.052 0.000 0.802 136 P CB 0.670 32.385 31.700 0.025 0.000 1.035 137 D N 0.037 120.486 120.400 0.082 0.000 2.455 137 D HA -0.059 4.579 4.640 -0.002 0.000 0.241 137 D C 0.806 177.179 176.300 0.122 0.000 1.138 137 D CA -0.054 54.010 54.000 0.108 0.000 0.877 137 D CB 0.025 40.878 40.800 0.089 0.000 1.187 137 D HN 0.201 nan 8.370 nan 0.000 0.451 138 F N 2.737 122.695 119.950 0.013 0.000 2.186 138 F HA -0.118 4.408 4.527 -0.002 0.000 0.299 138 F C 1.734 177.539 175.800 0.008 0.000 1.090 138 F CA 1.289 59.293 58.000 0.007 0.000 1.307 138 F CB 0.096 39.098 39.000 0.004 0.000 1.019 138 F HN 0.459 nan 8.300 nan 0.000 0.489 139 D N -0.258 120.213 120.400 0.117 0.000 2.117 139 D HA -0.147 4.491 4.640 -0.002 0.000 0.197 139 D C 2.537 178.806 176.300 -0.050 0.000 0.987 139 D CA 1.449 55.466 54.000 0.027 0.000 0.829 139 D CB -0.508 40.330 40.800 0.063 0.000 0.961 139 D HN 0.202 nan 8.370 nan 0.000 0.460 140 V N 1.492 121.389 119.914 -0.028 0.000 2.307 140 V HA -0.203 3.915 4.120 -0.002 0.000 0.245 140 V C 2.564 178.608 176.094 -0.083 0.000 1.045 140 V CA 1.759 64.037 62.300 -0.036 0.000 1.024 140 V CB -0.786 31.038 31.823 0.001 0.000 0.651 140 V HN 0.167 nan 8.190 nan 0.000 0.449 141 A N -0.326 122.417 122.820 -0.128 0.000 1.933 141 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 141 A C 2.387 179.829 177.584 -0.236 0.000 1.175 141 A CA 2.478 54.412 52.037 -0.172 0.000 0.628 141 A CB -0.943 17.935 19.000 -0.203 0.000 0.814 141 A HN 0.505 nan 8.150 nan 0.000 0.444 142 T N 0.199 114.548 114.554 -0.343 0.000 2.746 142 T HA -0.009 4.339 4.350 -0.002 0.000 0.267 142 T C 2.220 176.830 174.700 -0.150 0.000 1.039 142 T CA 1.539 63.459 62.100 -0.300 0.000 1.142 142 T CB -0.404 68.264 68.868 -0.334 0.000 0.866 142 T HN 0.596 nan 8.240 nan 0.000 0.444 143 A N 1.237 123.991 122.820 -0.111 0.000 1.898 143 A HA -0.017 4.302 4.320 -0.002 0.000 0.216 143 A C 2.325 179.872 177.584 -0.062 0.000 1.181 143 A CA 1.406 53.402 52.037 -0.068 0.000 0.620 143 A CB -0.637 18.334 19.000 -0.048 0.000 0.819 143 A HN 0.451 nan 8.150 nan 0.000 0.442 144 M N -0.838 118.721 119.600 -0.068 0.000 2.132 144 M HA -0.140 4.338 4.480 -0.002 0.000 0.263 144 M C 2.275 178.540 176.300 -0.058 0.000 1.065 144 M CA 1.968 57.236 55.300 -0.054 0.000 1.122 144 M CB -0.287 32.284 32.600 -0.049 0.000 1.365 144 M HN 0.480 nan 8.290 nan 0.000 0.411 145 K N 0.725 121.079 120.400 -0.077 0.000 2.026 145 K HA -0.159 4.159 4.320 -0.002 0.000 0.208 145 K C 1.969 178.533 176.600 -0.060 0.000 1.048 145 K CA 1.598 57.842 56.287 -0.072 0.000 0.929 145 K CB -0.118 32.328 32.500 -0.092 0.000 0.713 145 K HN 0.268 nan 8.250 nan 0.000 0.439 146 A N 1.065 123.849 122.820 -0.060 0.000 1.877 146 A HA -0.117 4.202 4.320 -0.002 0.000 0.216 146 A C 2.354 179.915 177.584 -0.037 0.000 1.186 146 A CA 1.994 54.004 52.037 -0.045 0.000 0.620 146 A CB -0.914 18.061 19.000 -0.041 0.000 0.822 146 A HN 0.507 nan 8.150 nan 0.000 0.443 147 A N -0.308 122.490 122.820 -0.037 0.000 1.933 147 A HA 0.185 4.503 4.320 -0.002 0.000 0.218 147 A C 2.484 180.050 177.584 -0.030 0.000 1.175 147 A CA 2.040 54.059 52.037 -0.030 0.000 0.628 147 A CB -0.942 18.041 19.000 -0.028 0.000 0.814 147 A HN 1.033 nan 8.150 nan 0.000 0.444 148 A N -0.661 122.139 122.820 -0.035 0.000 1.877 148 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 148 A C 2.130 179.692 177.584 -0.037 0.000 1.186 148 A CA 1.637 53.653 52.037 -0.034 0.000 0.620 148 A CB -0.590 18.387 19.000 -0.038 0.000 0.822 148 A HN 0.633 nan 8.150 nan 0.000 0.443 149 Q N -0.527 119.249 119.800 -0.041 0.000 2.124 149 Q HA -0.192 4.146 4.340 -0.002 0.000 0.202 149 Q C 1.826 177.807 176.000 -0.032 0.000 0.977 149 Q CA 1.614 57.392 55.803 -0.041 0.000 0.850 149 Q CB -0.190 28.523 28.738 -0.041 0.000 0.901 149 Q HN 0.766 nan 8.270 nan 0.000 0.429 150 E N 0.255 120.438 120.200 -0.028 0.000 2.338 150 E HA -0.114 4.235 4.350 -0.002 0.000 0.197 150 E C 1.893 178.481 176.600 -0.020 0.000 1.007 150 E CA 1.033 57.420 56.400 -0.022 0.000 0.849 150 E CB 0.067 29.754 29.700 -0.021 0.000 0.774 150 E HN 0.279 nan 8.360 nan 0.000 0.506 151 S N -0.865 114.822 115.700 -0.022 0.000 2.527 151 S HA 0.113 4.582 4.470 -0.002 0.000 0.222 151 S C 1.669 176.258 174.600 -0.019 0.000 0.985 151 S CA 0.459 58.647 58.200 -0.020 0.000 0.921 151 S CB 0.405 63.593 63.200 -0.020 0.000 0.772 151 S HN 0.350 nan 8.310 nan 0.000 0.529 152 G N 0.558 109.345 108.800 -0.022 0.000 2.175 152 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.244 152 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.244 152 G C 0.266 175.151 174.900 -0.024 0.000 0.982 152 G CA -0.056 45.032 45.100 -0.021 0.000 0.641 152 G HN 1.253 nan 8.290 nan 0.000 0.527 153 A N 0.174 122.978 122.820 -0.028 0.000 2.351 153 A HA 0.691 5.009 4.320 -0.002 0.000 0.257 153 A C 0.746 178.298 177.584 -0.054 0.000 1.087 153 A CA 0.980 52.999 52.037 -0.032 0.000 0.798 153 A CB 0.372 19.356 19.000 -0.026 0.000 1.033 153 A HN 0.734 nan 8.150 nan 0.000 0.488 154 T N 1.491 116.007 114.554 -0.064 0.000 2.851 154 T HA 0.451 4.799 4.350 -0.002 0.000 0.298 154 T C -0.088 174.480 174.700 -0.220 0.000 0.977 154 T CA -0.008 62.013 62.100 -0.132 0.000 1.126 154 T CB 0.348 69.150 68.868 -0.108 0.000 0.916 154 T HN 0.436 nan 8.240 nan 0.000 0.529 155 V N 4.743 124.484 119.914 -0.288 0.000 2.628 155 V HA 0.412 4.530 4.120 -0.002 0.000 0.306 155 V C -0.355 175.499 176.094 -0.400 0.000 1.045 155 V CA -0.996 61.152 62.300 -0.253 0.000 0.905 155 V CB 1.654 33.405 31.823 -0.121 0.000 0.997 155 V HN 0.835 nan 8.190 nan 0.000 0.436 156 H N 4.719 123.789 119.070 0.001 0.000 2.547 156 H HA 0.515 5.069 4.556 -0.003 0.000 0.342 156 H C -0.907 174.421 175.328 -0.001 0.000 1.048 156 H CA -0.810 55.248 56.048 0.015 0.000 1.204 156 H CB 1.895 31.665 29.762 0.014 0.000 1.493 156 H HN 0.402 nan 8.280 nan 0.000 0.511 157 M N 2.415 122.074 119.600 0.099 0.000 2.157 157 M HA 0.483 4.961 4.480 -0.002 0.000 0.354 157 M C 0.799 177.135 176.300 0.060 0.000 1.170 157 M CA -0.306 55.023 55.300 0.049 0.000 1.060 157 M CB 1.083 33.694 32.600 0.018 0.000 1.615 157 M HN 0.908 nan 8.290 nan 0.000 0.460 158 G N 1.847 110.667 108.800 0.034 0.000 2.325 158 G HA2 0.437 4.396 3.960 -0.002 0.000 0.295 158 G HA3 0.437 4.396 3.960 -0.002 0.000 0.295 158 G C -1.828 173.066 174.900 -0.010 0.000 1.274 158 G CA -0.751 44.362 45.100 0.022 0.000 0.857 158 G HN 0.457 nan 8.290 nan 0.000 0.499 159 V N 0.585 120.482 119.914 -0.028 0.000 2.607 159 V HA 0.620 4.739 4.120 -0.002 0.000 0.289 159 V C 0.321 176.349 176.094 -0.110 0.000 1.053 159 V CA -0.053 62.208 62.300 -0.065 0.000 0.996 159 V CB 1.378 33.159 31.823 -0.069 0.000 0.995 159 V HN 0.771 nan 8.190 nan 0.000 0.476 160 T N 3.623 118.099 114.554 -0.130 0.000 2.829 160 T HA 0.640 4.989 4.350 -0.002 0.000 0.280 160 T C -0.074 174.482 174.700 -0.239 0.000 0.999 160 T CA -0.290 61.711 62.100 -0.165 0.000 0.983 160 T CB 1.611 70.420 68.868 -0.098 0.000 0.968 160 T HN 0.903 nan 8.240 nan 0.000 0.446 161 A N 2.330 124.941 122.820 -0.349 0.000 2.269 161 A HA 0.612 4.930 4.320 -0.002 0.000 0.302 161 A C 0.381 177.905 177.584 -0.099 0.000 1.266 161 A CA -0.456 51.335 52.037 -0.410 0.000 0.894 161 A CB 0.354 18.881 19.000 -0.788 0.000 1.147 161 A HN 0.633 nan 8.150 nan 0.000 0.537 162 S N 2.172 117.828 115.700 -0.072 0.000 2.461 162 S HA 0.504 4.973 4.470 -0.002 0.000 0.322 162 S C -0.099 174.522 174.600 0.035 0.000 1.063 162 S CA -0.327 57.875 58.200 0.003 0.000 1.120 162 S CB 0.309 63.498 63.200 -0.017 0.000 0.968 162 S HN 0.921 nan 8.310 nan 0.000 0.467 163 S N 3.280 119.006 115.700 0.043 0.000 2.475 163 S HA 0.351 4.819 4.470 -0.002 0.000 0.298 163 S C 0.413 174.999 174.600 -0.024 0.000 1.119 163 S CA -0.628 57.569 58.200 -0.005 0.000 1.085 163 S CB 1.158 64.288 63.200 -0.117 0.000 1.028 163 S HN 0.707 nan 8.310 nan 0.000 0.489 164 D N 2.139 122.530 120.400 -0.014 0.000 2.371 164 D HA 0.100 4.739 4.640 -0.002 0.000 0.221 164 D C 0.706 176.991 176.300 -0.025 0.000 0.986 164 D CA 0.794 54.791 54.000 -0.005 0.000 0.899 164 D CB 0.188 41.002 40.800 0.024 0.000 0.902 164 D HN 0.711 nan 8.370 nan 0.000 0.530 165 T N -4.097 110.407 114.554 -0.084 0.000 2.906 165 T HA 0.287 4.636 4.350 -0.002 0.000 0.295 165 T C 0.493 175.127 174.700 -0.110 0.000 1.061 165 T CA -0.886 61.176 62.100 -0.064 0.000 1.000 165 T CB 1.183 70.004 68.868 -0.078 0.000 1.103 165 T HN -0.111 nan 8.240 nan 0.000 0.486 166 F N 0.137 119.952 119.950 -0.225 0.000 2.416 166 F HA 0.193 4.720 4.527 -0.001 0.000 0.296 166 F C 0.964 176.431 175.800 -0.554 0.000 1.099 166 F CA 0.744 58.493 58.000 -0.418 0.000 1.427 166 F CB 0.006 38.695 39.000 -0.519 0.000 1.079 166 F HN 0.690 nan 8.300 nan 0.000 0.536 167 Y N 0.498 120.734 120.300 -0.107 0.000 2.435 167 Y HA 0.151 4.699 4.550 -0.003 0.000 0.251 167 Y C -0.537 175.171 175.900 -0.320 0.000 1.077 167 Y CA 0.334 58.326 58.100 -0.180 0.000 1.243 167 Y CB -1.766 36.685 38.460 -0.015 0.000 1.107 167 Y HN -0.233 nan 8.280 nan 0.000 0.496 168 P HA -0.066 nan 4.420 nan 0.000 0.219 168 P C 1.377 178.385 177.300 -0.487 0.000 1.150 168 P CA 2.057 65.009 63.100 -0.246 0.000 0.814 168 P CB -0.146 31.480 31.700 -0.124 0.000 0.787 169 G N -0.056 108.334 108.800 -0.684 0.000 2.598 169 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.215 169 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.215 169 G C 1.287 175.689 174.900 -0.830 0.000 1.131 169 G CA 0.180 44.569 45.100 -1.185 0.000 0.785 169 G HN 0.365 nan 8.290 nan 0.000 0.539 170 Q N -0.454 118.847 119.800 -0.831 0.000 2.189 170 Q HA 0.206 4.545 4.340 -0.002 0.000 0.221 170 Q C 0.008 175.614 176.000 -0.656 0.000 0.848 170 Q CA -0.293 54.748 55.803 -1.270 0.000 1.007 170 Q CB 0.473 28.362 28.738 -1.416 0.000 1.116 170 Q HN 0.566 nan 8.270 nan 0.000 0.481 171 E N 1.749 121.705 120.200 -0.406 0.000 2.269 171 E HA -0.232 4.117 4.350 -0.002 0.000 0.223 171 E C -0.934 175.465 176.600 -0.335 0.000 1.244 171 E CA 0.166 56.393 56.400 -0.288 0.000 0.713 171 E CB -0.328 29.360 29.700 -0.021 0.000 1.178 171 E HN 0.360 nan 8.360 nan 0.000 0.370 172 R N 0.123 120.412 120.500 -0.353 0.000 2.254 172 R HA 0.193 4.532 4.340 -0.002 0.000 0.318 172 R C 0.266 176.424 176.300 -0.237 0.000 1.031 172 R CA -0.137 55.853 56.100 -0.183 0.000 0.905 172 R CB 0.468 30.727 30.300 -0.068 0.000 1.050 172 R HN 0.208 nan 8.270 nan 0.000 0.456 173 Y N 0.168 120.492 120.300 0.040 0.000 2.442 173 Y HA -0.006 4.543 4.550 -0.002 0.000 0.250 173 Y C 0.639 176.559 175.900 0.033 0.000 1.113 173 Y CA -0.299 57.820 58.100 0.031 0.000 1.273 173 Y CB 0.528 38.998 38.460 0.017 0.000 1.138 173 Y HN 0.542 nan 8.280 nan 0.000 0.522 174 D N 1.337 121.844 120.400 0.178 0.000 2.688 174 D HA 0.074 4.712 4.640 -0.002 0.000 0.228 174 D C 0.182 176.535 176.300 0.088 0.000 1.116 174 D CA 0.214 54.291 54.000 0.130 0.000 1.023 174 D CB -0.377 40.503 40.800 0.133 0.000 1.100 174 D HN 0.227 nan 8.370 nan 0.000 0.487 175 T N -3.727 110.852 114.554 0.042 0.000 2.804 175 T HA 0.313 4.662 4.350 -0.002 0.000 0.290 175 T C 0.684 175.394 174.700 0.018 0.000 1.099 175 T CA -1.032 61.048 62.100 -0.033 0.000 1.011 175 T CB 0.743 69.565 68.868 -0.077 0.000 1.291 175 T HN 0.030 nan 8.240 nan 0.000 0.523 176 F N 1.470 121.349 119.950 -0.119 0.000 2.126 176 F HA -0.116 4.411 4.527 -0.001 0.000 0.299 176 F C 2.472 178.250 175.800 -0.037 0.000 1.096 176 F CA 2.402 60.357 58.000 -0.074 0.000 1.255 176 F CB -0.238 38.710 39.000 -0.087 0.000 0.997 176 F HN 0.813 nan 8.300 nan 0.000 0.479 177 T N -3.295 111.113 114.554 -0.243 0.000 3.037 177 T HA 0.285 4.634 4.350 -0.002 0.000 0.252 177 T C 1.744 176.361 174.700 -0.138 0.000 1.073 177 T CA 0.613 62.527 62.100 -0.310 0.000 1.091 177 T CB -0.088 68.697 68.868 -0.138 0.000 0.935 177 T HN 0.675 nan 8.240 nan 0.000 0.488 178 G N 1.816 110.590 108.800 -0.043 0.000 2.168 178 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.263 178 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.263 178 G C 0.124 175.111 174.900 0.144 0.000 0.977 178 G CA 0.163 45.299 45.100 0.060 0.000 0.659 178 G HN 0.700 nan 8.290 nan 0.000 0.533 179 R N -0.799 119.742 120.500 0.068 0.000 2.604 179 R HA 0.655 4.993 4.340 -0.002 0.000 0.287 179 R C -0.631 175.687 176.300 0.030 0.000 0.970 179 R CA -0.703 55.452 56.100 0.092 0.000 0.946 179 R CB 2.279 32.606 30.300 0.047 0.000 1.127 179 R HN 0.079 nan 8.270 nan 0.000 0.473 180 V N 2.864 122.811 119.914 0.055 0.000 2.531 180 V HA 0.161 4.279 4.120 -0.002 0.000 0.301 180 V C 0.092 176.240 176.094 0.090 0.000 1.034 180 V CA -0.857 61.433 62.300 -0.017 0.000 0.865 180 V CB 2.034 33.726 31.823 -0.219 0.000 0.995 180 V HN 0.527 nan 8.190 nan 0.000 0.424 181 V N 6.476 126.460 119.914 0.118 0.000 2.901 181 V HA 0.040 4.159 4.120 -0.002 0.000 0.307 181 V C 1.925 178.084 176.094 0.108 0.000 1.084 181 V CA 0.881 63.254 62.300 0.122 0.000 1.184 181 V CB 0.973 32.886 31.823 0.150 0.000 0.941 181 V HN 1.041 nan 8.190 nan 0.000 0.493 182 R N 4.647 125.181 120.500 0.057 0.000 2.139 182 R HA -0.205 4.134 4.340 -0.002 0.000 0.243 182 R C 2.114 178.396 176.300 -0.029 0.000 1.145 182 R CA 2.267 58.382 56.100 0.025 0.000 0.976 182 R CB -0.514 29.791 30.300 0.009 0.000 0.866 182 R HN 0.782 nan 8.270 nan 0.000 0.449 183 R N 0.009 120.453 120.500 -0.094 0.000 2.117 183 R HA -0.147 4.191 4.340 -0.002 0.000 0.243 183 R C 0.928 176.976 176.300 -0.420 0.000 1.143 183 R CA 1.891 57.812 56.100 -0.299 0.000 0.968 183 R CB -0.190 29.836 30.300 -0.456 0.000 0.863 183 R HN 0.419 nan 8.270 nan 0.000 0.444 184 F N 0.338 120.306 119.950 0.030 0.000 2.695 184 F HA 0.223 4.749 4.527 -0.002 0.000 0.303 184 F C 0.432 176.236 175.800 0.006 0.000 1.091 184 F CA -0.475 57.541 58.000 0.027 0.000 1.300 184 F CB 0.434 39.449 39.000 0.024 0.000 1.071 184 F HN -0.078 nan 8.300 nan 0.000 0.578 185 Q N 0.484 120.367 119.800 0.137 0.000 2.289 185 Q HA 0.299 4.638 4.340 -0.002 0.000 0.273 185 Q C 1.239 177.282 176.000 0.071 0.000 1.029 185 Q CA 0.880 56.768 55.803 0.141 0.000 0.896 185 Q CB 0.653 29.462 28.738 0.119 0.000 1.182 185 Q HN 0.507 nan 8.270 nan 0.000 0.385 186 G N 1.575 110.432 108.800 0.094 0.000 2.184 186 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.264 186 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.264 186 G C 0.933 175.790 174.900 -0.072 0.000 0.975 186 G CA 0.642 45.750 45.100 0.014 0.000 0.642 186 G HN 0.725 nan 8.290 nan 0.000 0.536 187 S N -0.682 114.985 115.700 -0.055 0.000 2.406 187 S HA 0.104 4.573 4.470 -0.002 0.000 0.228 187 S C 2.248 176.652 174.600 -0.328 0.000 1.020 187 S CA 1.550 59.580 58.200 -0.284 0.000 0.965 187 S CB -0.224 62.984 63.200 0.015 0.000 0.798 187 S HN 0.695 nan 8.310 nan 0.000 0.488 188 M N 1.278 120.916 119.600 0.063 0.000 2.117 188 M HA -0.052 4.427 4.480 -0.002 0.000 0.262 188 M C 2.170 178.504 176.300 0.056 0.000 1.065 188 M CA 1.921 57.352 55.300 0.218 0.000 1.114 188 M CB -0.169 32.617 32.600 0.311 0.000 1.361 188 M HN 0.281 nan 8.290 nan 0.000 0.408 189 K N 0.686 121.086 120.400 0.000 0.000 2.057 189 K HA -0.147 4.171 4.320 -0.002 0.000 0.207 189 K C 1.513 178.068 176.600 -0.074 0.000 1.049 189 K CA 2.012 58.289 56.287 -0.017 0.000 0.931 189 K CB -0.326 32.165 32.500 -0.016 0.000 0.714 189 K HN 0.545 nan 8.250 nan 0.000 0.440 190 E N -0.825 119.249 120.200 -0.210 0.000 2.058 190 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 190 E C 2.004 178.511 176.600 -0.156 0.000 0.997 190 E CA 1.846 58.070 56.400 -0.294 0.000 0.801 190 E CB -0.323 29.034 29.700 -0.572 0.000 0.746 190 E HN 0.494 nan 8.360 nan 0.000 0.450 191 W N 1.075 122.380 121.300 0.008 0.000 2.388 191 W HA -0.121 4.537 4.660 -0.003 0.000 0.294 191 W C 2.460 178.941 176.519 -0.064 0.000 1.212 191 W CA 0.043 57.358 57.345 -0.049 0.000 1.271 191 W CB -0.098 29.280 29.460 -0.137 0.000 1.126 191 W HN 0.092 nan 8.180 nan 0.000 0.535 192 Q N 0.481 120.366 119.800 0.143 0.000 2.096 192 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 192 Q C 1.571 177.610 176.000 0.065 0.000 0.982 192 Q CA 1.627 57.475 55.803 0.075 0.000 0.850 192 Q CB -0.353 28.415 28.738 0.051 0.000 0.901 192 Q HN 0.214 nan 8.270 nan 0.000 0.422 193 D N -0.034 120.396 120.400 0.050 0.000 2.264 193 D HA -0.078 4.561 4.640 -0.002 0.000 0.208 193 D C 1.298 177.630 176.300 0.054 0.000 0.966 193 D CA 1.041 55.063 54.000 0.037 0.000 0.864 193 D CB 0.057 40.865 40.800 0.013 0.000 0.933 193 D HN 0.298 nan 8.370 nan 0.000 0.499 194 M N -0.928 118.726 119.600 0.091 0.000 2.563 194 M HA 0.173 4.652 4.480 -0.002 0.000 0.231 194 M C 1.078 177.429 176.300 0.086 0.000 1.136 194 M CA 0.310 55.673 55.300 0.105 0.000 1.026 194 M CB 0.719 33.428 32.600 0.182 0.000 1.597 194 M HN 0.057 nan 8.290 nan 0.000 0.495 195 G N 0.637 109.481 108.800 0.073 0.000 2.159 195 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.256 195 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.256 195 G C 0.113 175.034 174.900 0.035 0.000 0.977 195 G CA -0.195 44.940 45.100 0.058 0.000 0.652 195 G HN 0.318 nan 8.290 nan 0.000 0.531 196 V N 1.390 121.319 119.914 0.025 0.000 2.673 196 V HA 0.164 4.283 4.120 -0.002 0.000 0.303 196 V C 2.011 178.046 176.094 -0.099 0.000 1.046 196 V CA 0.815 63.080 62.300 -0.058 0.000 1.126 196 V CB 1.265 33.028 31.823 -0.100 0.000 0.934 196 V HN 0.312 nan 8.190 nan 0.000 0.487 197 L N 3.766 124.912 121.223 -0.128 0.000 2.202 197 L HA 0.169 4.508 4.340 -0.002 0.000 0.205 197 L C 0.847 177.607 176.870 -0.184 0.000 1.083 197 L CA 0.981 55.731 54.840 -0.150 0.000 0.790 197 L CB -0.132 41.852 42.059 -0.125 0.000 0.942 197 L HN 1.018 nan 8.230 nan 0.000 0.452 198 N N -2.933 115.637 118.700 -0.217 0.000 3.127 198 N HA 0.299 5.037 4.740 -0.002 0.000 0.239 198 N C -1.351 173.998 175.510 -0.270 0.000 1.407 198 N CA -0.770 52.165 53.050 -0.192 0.000 0.891 198 N CB 0.833 39.263 38.487 -0.095 0.000 1.447 198 N HN -0.290 nan 8.380 nan 0.000 0.507 199 F N 0.173 120.075 119.950 -0.080 0.000 2.422 199 F HA 0.575 5.101 4.527 -0.002 0.000 0.333 199 F C 0.391 176.140 175.800 -0.085 0.000 1.095 199 F CA 0.123 58.063 58.000 -0.100 0.000 1.038 199 F CB 1.609 40.534 39.000 -0.125 0.000 1.156 199 F HN 0.845 nan 8.300 nan 0.000 0.483 200 E N 0.554 120.840 120.200 0.144 0.000 2.368 200 E HA 0.505 4.854 4.350 -0.002 0.000 0.257 200 E C -0.961 175.672 176.600 0.055 0.000 1.022 200 E CA -0.694 55.752 56.400 0.078 0.000 0.886 200 E CB 1.185 30.910 29.700 0.043 0.000 1.740 200 E HN 0.453 nan 8.360 nan 0.000 0.456 201 M N -0.530 119.091 119.600 0.036 0.000 2.414 201 M HA 0.353 4.831 4.480 -0.002 0.000 0.357 201 M C -0.252 176.056 176.300 0.012 0.000 1.059 201 M CA 0.213 55.527 55.300 0.023 0.000 0.959 201 M CB 0.688 33.305 32.600 0.028 0.000 1.522 201 M HN 0.520 nan 8.290 nan 0.000 0.551 202 E N -0.748 119.457 120.200 0.009 0.000 2.535 202 E HA 0.062 4.410 4.350 -0.002 0.000 0.216 202 E C 1.780 178.374 176.600 -0.011 0.000 0.845 202 E CA 0.574 56.973 56.400 -0.001 0.000 1.306 202 E CB 0.410 30.110 29.700 0.000 0.000 1.291 202 E HN 0.301 nan 8.360 nan 0.000 0.635 203 S N 0.925 116.620 115.700 -0.009 0.000 2.382 203 S HA -0.109 4.360 4.470 -0.002 0.000 0.228 203 S C 2.210 176.800 174.600 -0.017 0.000 1.027 203 S CA 1.012 59.203 58.200 -0.016 0.000 0.991 203 S CB -0.269 62.922 63.200 -0.016 0.000 0.823 203 S HN 0.229 nan 8.310 nan 0.000 0.469 204 A N 1.717 124.531 122.820 -0.010 0.000 1.902 204 A HA -0.033 4.285 4.320 -0.002 0.000 0.217 204 A C 2.443 180.031 177.584 0.006 0.000 1.181 204 A CA 2.132 54.171 52.037 0.004 0.000 0.623 204 A CB -1.665 17.342 19.000 0.012 0.000 0.818 204 A HN 0.576 nan 8.150 nan 0.000 0.443 205 T N 0.017 114.568 114.554 -0.006 0.000 2.701 205 T HA -0.119 4.230 4.350 -0.002 0.000 0.263 205 T C 1.875 176.506 174.700 -0.114 0.000 1.040 205 T CA 1.489 63.576 62.100 -0.022 0.000 1.147 205 T CB -0.427 68.434 68.868 -0.011 0.000 0.865 205 T HN 0.337 nan 8.240 nan 0.000 0.426 206 L N 1.098 122.255 121.223 -0.110 0.000 1.989 206 L HA -0.033 4.305 4.340 -0.002 0.000 0.211 206 L C 2.178 178.956 176.870 -0.152 0.000 1.071 206 L CA 1.750 56.492 54.840 -0.163 0.000 0.749 206 L CB -0.726 41.272 42.059 -0.102 0.000 0.890 206 L HN 0.254 nan 8.230 nan 0.000 0.431 207 L N -1.476 119.705 121.223 -0.070 0.000 2.056 207 L HA -0.154 4.184 4.340 -0.002 0.000 0.207 207 L C 2.341 179.211 176.870 -0.000 0.000 1.078 207 L CA 1.557 56.384 54.840 -0.023 0.000 0.749 207 L CB -1.137 40.930 42.059 0.013 0.000 0.901 207 L HN 0.294 nan 8.230 nan 0.000 0.433 208 T N -0.049 114.506 114.554 0.002 0.000 2.737 208 T HA -0.252 4.097 4.350 -0.002 0.000 0.265 208 T C 1.855 176.473 174.700 -0.136 0.000 1.038 208 T CA 1.670 63.795 62.100 0.041 0.000 1.144 208 T CB -0.208 68.710 68.868 0.084 0.000 0.866 208 T HN 0.299 nan 8.240 nan 0.000 0.434 209 M N 0.548 119.939 119.600 -0.347 0.000 2.108 209 M HA -0.141 4.338 4.480 -0.002 0.000 0.261 209 M C 2.159 178.194 176.300 -0.442 0.000 1.066 209 M CA 1.747 56.588 55.300 -0.765 0.000 1.107 209 M CB -0.508 31.290 32.600 -1.336 0.000 1.356 209 M HN 0.298 nan 8.290 nan 0.000 0.406 210 C N 0.591 119.715 119.300 -0.294 0.000 2.466 210 C HA 0.067 4.526 4.460 -0.002 0.000 0.278 210 C C 3.029 177.994 174.990 -0.042 0.000 1.288 210 C CA 0.907 59.827 59.018 -0.165 0.000 1.722 210 C CB -1.413 26.257 27.740 -0.116 0.000 2.017 210 C HN 0.753 nan 8.230 nan 0.000 0.488 211 A N 0.956 123.791 122.820 0.026 0.000 2.070 211 A HA -0.116 4.203 4.320 -0.002 0.000 0.220 211 A C 2.137 179.819 177.584 0.164 0.000 1.159 211 A CA 2.063 54.197 52.037 0.161 0.000 0.656 211 A CB -0.530 18.661 19.000 0.317 0.000 0.800 211 A HN 0.712 nan 8.150 nan 0.000 0.453 212 S N -2.281 113.387 115.700 -0.054 0.000 2.556 212 S HA 0.228 4.697 4.470 -0.002 0.000 0.216 212 S C 0.872 175.423 174.600 -0.082 0.000 0.970 212 S CA 0.587 58.665 58.200 -0.203 0.000 0.912 212 S CB 0.218 63.083 63.200 -0.559 0.000 0.790 212 S HN 0.237 nan 8.310 nan 0.000 0.504 213 S N 0.365 116.036 115.700 -0.048 0.000 2.780 213 S HA 0.530 4.999 4.470 -0.002 0.000 0.248 213 S C 1.058 175.666 174.600 0.012 0.000 1.036 213 S CA -0.044 58.142 58.200 -0.022 0.000 1.061 213 S CB 0.703 63.864 63.200 -0.064 0.000 1.037 213 S HN 0.989 nan 8.310 nan 0.000 0.584 214 G N 1.981 110.800 108.800 0.031 0.000 2.160 214 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.251 214 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.251 214 G C -0.180 174.760 174.900 0.065 0.000 1.008 214 G CA 0.160 45.290 45.100 0.050 0.000 0.724 214 G HN 0.465 nan 8.290 nan 0.000 0.514 215 L N -0.635 120.630 121.223 0.070 0.000 2.334 215 L HA 0.582 4.920 4.340 -0.002 0.000 0.273 215 L C 0.517 177.468 176.870 0.134 0.000 1.013 215 L CA -1.056 53.865 54.840 0.135 0.000 0.816 215 L CB 1.630 43.789 42.059 0.167 0.000 1.278 215 L HN -0.026 nan 8.230 nan 0.000 0.431 216 K N 2.065 122.562 120.400 0.163 0.000 2.201 216 K HA 0.763 5.082 4.320 -0.002 0.000 0.278 216 K C -0.677 176.027 176.600 0.175 0.000 1.027 216 K CA -0.344 56.020 56.287 0.129 0.000 0.909 216 K CB 1.780 34.331 32.500 0.085 0.000 1.062 216 K HN 0.686 nan 8.250 nan 0.000 0.465 217 A N 1.736 124.630 122.820 0.124 0.000 2.556 217 A HA 0.885 5.204 4.320 -0.002 0.000 0.294 217 A C -0.809 176.816 177.584 0.067 0.000 1.091 217 A CA -0.600 51.510 52.037 0.121 0.000 0.704 217 A CB 2.138 21.184 19.000 0.076 0.000 1.300 217 A HN 0.746 nan 8.150 nan 0.000 0.406 218 G N -1.139 107.695 108.800 0.056 0.000 2.623 218 G HA2 0.558 4.516 3.960 -0.002 0.000 0.290 218 G HA3 0.558 4.516 3.960 -0.002 0.000 0.290 218 G C -1.505 173.408 174.900 0.020 0.000 1.437 218 G CA -0.296 44.818 45.100 0.024 0.000 0.798 218 G HN 1.234 nan 8.290 nan 0.000 0.488 219 C N -0.046 119.256 119.300 0.005 0.000 2.535 219 C HA 0.814 5.273 4.460 -0.002 0.000 0.319 219 C C -0.182 174.805 174.990 -0.004 0.000 1.171 219 C CA -0.655 58.365 59.018 0.004 0.000 1.394 219 C CB 0.660 28.399 27.740 -0.000 0.000 1.990 219 C HN 0.733 nan 8.230 nan 0.000 0.466 220 V N 2.829 122.742 119.914 -0.002 0.000 2.789 220 V HA 0.968 5.087 4.120 -0.002 0.000 0.311 220 V C -0.648 175.446 176.094 -0.000 0.000 1.073 220 V CA 0.056 62.353 62.300 -0.004 0.000 0.921 220 V CB 1.964 33.781 31.823 -0.010 0.000 1.009 220 V HN 1.248 nan 8.190 nan 0.000 0.426 221 A N 3.925 126.746 122.820 0.002 0.000 2.488 221 A HA 0.861 5.180 4.320 -0.002 0.000 0.298 221 A C -0.208 177.380 177.584 0.007 0.000 1.044 221 A CA -0.089 51.950 52.037 0.004 0.000 0.693 221 A CB 1.711 20.714 19.000 0.005 0.000 1.272 221 A HN 1.567 nan 8.150 nan 0.000 0.402 222 G N 0.328 109.131 108.800 0.004 0.000 2.372 222 G HA2 0.515 4.474 3.960 -0.002 0.000 0.283 222 G HA3 0.515 4.474 3.960 -0.002 0.000 0.283 222 G C -0.416 174.488 174.900 0.006 0.000 1.177 222 G CA -0.302 44.801 45.100 0.005 0.000 0.842 222 G HN 0.904 nan 8.290 nan 0.000 0.503 223 V N 3.514 123.434 119.914 0.010 0.000 2.455 223 V HA 0.153 4.272 4.120 -0.002 0.000 0.273 223 V C 1.234 177.329 176.094 0.002 0.000 1.045 223 V CA -0.040 62.262 62.300 0.003 0.000 0.976 223 V CB 0.904 32.726 31.823 -0.002 0.000 0.993 223 V HN 0.763 nan 8.190 nan 0.000 0.475 224 I N 2.886 123.458 120.570 0.004 0.000 4.139 224 I HA 0.569 4.738 4.170 -0.002 0.000 0.335 224 I C 0.345 176.468 176.117 0.011 0.000 1.327 224 I CA 0.499 61.801 61.300 0.004 0.000 1.112 224 I CB 0.612 38.614 38.000 0.004 0.000 1.058 224 I HN 0.477 nan 8.210 nan 0.000 0.396 225 I N 0.831 121.407 120.570 0.011 0.000 2.908 225 I HA 0.404 4.572 4.170 -0.002 0.000 0.300 225 I C -2.078 174.041 176.117 0.003 0.000 1.385 225 I CA -0.606 60.702 61.300 0.014 0.000 1.004 225 I CB 2.387 40.404 38.000 0.027 0.000 1.309 225 I HN -0.006 nan 8.210 nan 0.000 0.449 226 N N 5.005 123.706 118.700 0.002 0.000 2.442 226 N HA 0.342 5.080 4.740 -0.002 0.000 0.274 226 N C 0.248 175.762 175.510 0.006 0.000 1.002 226 N CA -0.435 52.609 53.050 -0.009 0.000 0.910 226 N CB 2.089 40.561 38.487 -0.025 0.000 1.244 226 N HN 0.710 nan 8.380 nan 0.000 0.492 227 R N 1.309 121.817 120.500 0.014 0.000 2.200 227 R HA -0.079 4.259 4.340 -0.002 0.000 0.234 227 R C 1.482 177.799 176.300 0.029 0.000 1.127 227 R CA 2.166 58.283 56.100 0.029 0.000 0.989 227 R CB 0.019 30.349 30.300 0.050 0.000 0.869 227 R HN 0.665 nan 8.270 nan 0.000 0.459 228 T N -2.460 112.106 114.554 0.019 0.000 3.107 228 T HA 0.141 4.490 4.350 -0.002 0.000 0.249 228 T C 0.255 174.965 174.700 0.017 0.000 1.096 228 T CA -0.261 61.851 62.100 0.020 0.000 1.012 228 T CB 0.271 69.148 68.868 0.014 0.000 0.977 228 T HN -0.048 nan 8.240 nan 0.000 0.527 229 Q N 1.253 121.061 119.800 0.014 0.000 2.345 229 Q HA 0.384 4.723 4.340 -0.002 0.000 0.268 229 Q C 0.762 176.773 176.000 0.018 0.000 1.054 229 Q CA -0.537 55.274 55.803 0.014 0.000 0.835 229 Q CB 2.437 31.180 28.738 0.009 0.000 1.339 229 Q HN 0.562 nan 8.270 nan 0.000 0.447 230 K N -0.055 120.356 120.400 0.019 0.000 2.262 230 K HA 0.058 4.377 4.320 -0.002 0.000 0.200 230 K C -0.354 176.258 176.600 0.021 0.000 1.049 230 K CA 0.435 56.734 56.287 0.021 0.000 0.979 230 K CB 0.204 32.715 32.500 0.019 0.000 0.773 230 K HN 0.369 nan 8.250 nan 0.000 0.474 231 E N 1.664 121.875 120.200 0.019 0.000 2.502 231 E HA 0.014 4.363 4.350 -0.002 0.000 0.261 231 E C -0.527 176.086 176.600 0.021 0.000 0.974 231 E CA 0.264 56.675 56.400 0.019 0.000 0.936 231 E CB 0.728 30.438 29.700 0.017 0.000 0.926 231 E HN 0.262 nan 8.360 nan 0.000 0.459 232 I N 3.763 124.347 120.570 0.023 0.000 2.404 232 I HA 0.278 4.446 4.170 -0.002 0.000 0.293 232 I C -2.262 173.871 176.117 0.027 0.000 0.992 232 I CA -2.632 58.684 61.300 0.027 0.000 1.149 232 I CB 1.646 39.664 38.000 0.031 0.000 1.315 232 I HN 0.371 nan 8.210 nan 0.000 0.446 233 P HA 0.155 nan 4.420 nan 0.000 0.276 233 P C -1.294 176.027 177.300 0.035 0.000 1.230 233 P CA -0.318 62.797 63.100 0.024 0.000 0.776 233 P CB 0.379 32.088 31.700 0.016 0.000 0.888 234 D N 0.085 120.506 120.400 0.036 0.000 2.369 234 D HA -0.099 4.540 4.640 -0.002 0.000 0.241 234 D C 1.160 177.506 176.300 0.077 0.000 1.271 234 D CA 0.040 54.075 54.000 0.058 0.000 0.942 234 D CB 0.005 40.835 40.800 0.051 0.000 1.129 234 D HN 0.471 nan 8.370 nan 0.000 0.476 235 H N -0.385 118.689 119.070 0.006 0.000 2.457 235 H HA -0.048 4.506 4.556 -0.003 0.000 0.294 235 H C 1.716 177.046 175.328 0.004 0.000 1.064 235 H CA 1.235 57.286 56.048 0.005 0.000 1.330 235 H CB 0.137 29.901 29.762 0.003 0.000 1.395 235 H HN 0.532 nan 8.280 nan 0.000 0.541 236 A N -0.069 122.756 122.820 0.009 0.000 1.929 236 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 236 A C 2.540 180.087 177.584 -0.062 0.000 1.176 236 A CA 1.589 53.605 52.037 -0.035 0.000 0.628 236 A CB -0.749 18.260 19.000 0.016 0.000 0.816 236 A HN 0.427 nan 8.150 nan 0.000 0.444 237 T N 0.648 115.179 114.554 -0.037 0.000 2.821 237 T HA -0.045 4.303 4.350 -0.002 0.000 0.267 237 T C 1.805 176.472 174.700 -0.055 0.000 1.046 237 T CA 1.317 63.398 62.100 -0.033 0.000 1.139 237 T CB -0.366 68.495 68.868 -0.011 0.000 0.871 237 T HN 0.358 nan 8.240 nan 0.000 0.454 238 L N 0.570 121.744 121.223 -0.083 0.000 1.994 238 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 238 L C 2.810 179.603 176.870 -0.130 0.000 1.071 238 L CA 1.175 55.955 54.840 -0.101 0.000 0.745 238 L CB -0.518 41.469 42.059 -0.119 0.000 0.892 238 L HN 0.075 nan 8.230 nan 0.000 0.431 239 K N 0.323 120.599 120.400 -0.207 0.000 2.063 239 K HA -0.251 4.067 4.320 -0.002 0.000 0.208 239 K C 1.954 178.499 176.600 -0.091 0.000 1.048 239 K CA 1.846 58.032 56.287 -0.168 0.000 0.928 239 K CB -0.357 32.021 32.500 -0.203 0.000 0.713 239 K HN 0.386 nan 8.250 nan 0.000 0.442 240 E N 0.435 120.590 120.200 -0.074 0.000 2.110 240 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 240 E C 1.605 178.183 176.600 -0.037 0.000 0.988 240 E CA 1.835 58.208 56.400 -0.045 0.000 0.804 240 E CB -0.069 29.611 29.700 -0.034 0.000 0.745 240 E HN 0.165 nan 8.360 nan 0.000 0.458 241 T N 0.497 115.028 114.554 -0.039 0.000 2.812 241 T HA -0.082 4.266 4.350 -0.002 0.000 0.264 241 T C 1.495 176.178 174.700 -0.029 0.000 1.042 241 T CA 1.255 63.338 62.100 -0.028 0.000 1.140 241 T CB -0.213 68.641 68.868 -0.023 0.000 0.870 241 T HN 0.272 nan 8.240 nan 0.000 0.445 242 E N 1.148 121.324 120.200 -0.039 0.000 2.058 242 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 242 E C 2.574 179.155 176.600 -0.032 0.000 0.997 242 E CA 1.125 57.504 56.400 -0.035 0.000 0.801 242 E CB -0.213 29.460 29.700 -0.045 0.000 0.746 242 E HN 0.472 nan 8.360 nan 0.000 0.450 243 A N 1.502 124.301 122.820 -0.035 0.000 1.898 243 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 243 A C 2.111 179.680 177.584 -0.024 0.000 1.181 243 A CA 1.488 53.507 52.037 -0.030 0.000 0.620 243 A CB -0.456 18.526 19.000 -0.030 0.000 0.819 243 A HN 0.084 nan 8.150 nan 0.000 0.442 244 R N -0.124 120.362 120.500 -0.023 0.000 2.081 244 R HA -0.106 4.232 4.340 -0.002 0.000 0.235 244 R C 2.268 178.557 176.300 -0.018 0.000 1.131 244 R CA 1.766 57.855 56.100 -0.019 0.000 0.960 244 R CB -0.297 29.992 30.300 -0.017 0.000 0.856 244 R HN 0.488 nan 8.270 nan 0.000 0.436 245 S N 1.205 116.895 115.700 -0.017 0.000 2.370 245 S HA -0.165 4.304 4.470 -0.002 0.000 0.226 245 S C 1.923 176.514 174.600 -0.015 0.000 1.033 245 S CA 1.655 59.847 58.200 -0.014 0.000 1.011 245 S CB -0.343 62.850 63.200 -0.012 0.000 0.852 245 S HN 0.576 nan 8.310 nan 0.000 0.457 246 I N -0.439 120.121 120.570 -0.018 0.000 2.500 246 I HA 0.001 4.169 4.170 -0.002 0.000 0.252 246 I C 1.979 178.084 176.117 -0.019 0.000 1.142 246 I CA 1.154 62.443 61.300 -0.019 0.000 1.451 246 I CB -0.332 37.654 38.000 -0.024 0.000 1.093 246 I HN 0.045 nan 8.210 nan 0.000 0.430 247 K N 1.403 121.792 120.400 -0.019 0.000 2.063 247 K HA -0.087 4.232 4.320 -0.002 0.000 0.208 247 K C 2.201 178.791 176.600 -0.017 0.000 1.048 247 K CA 1.623 57.899 56.287 -0.018 0.000 0.928 247 K CB -0.252 32.237 32.500 -0.017 0.000 0.713 247 K HN 0.249 nan 8.250 nan 0.000 0.442 248 V N 0.746 120.649 119.914 -0.017 0.000 2.358 248 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 248 V C 2.135 178.219 176.094 -0.018 0.000 1.047 248 V CA 1.414 63.703 62.300 -0.018 0.000 1.035 248 V CB -0.131 31.681 31.823 -0.019 0.000 0.658 248 V HN 0.170 nan 8.190 nan 0.000 0.452 249 V N -0.473 119.432 119.914 -0.016 0.000 2.515 249 V HA -0.168 3.950 4.120 -0.002 0.000 0.250 249 V C 2.314 178.399 176.094 -0.015 0.000 1.058 249 V CA 1.952 64.244 62.300 -0.014 0.000 1.064 249 V CB 0.313 32.131 31.823 -0.008 0.000 0.675 249 V HN 0.395 nan 8.190 nan 0.000 0.461 250 V N -0.101 119.803 119.914 -0.016 0.000 2.427 250 V HA -0.130 3.988 4.120 -0.002 0.000 0.248 250 V C 2.605 178.689 176.094 -0.017 0.000 1.051 250 V CA 1.897 64.187 62.300 -0.016 0.000 1.048 250 V CB -0.615 31.198 31.823 -0.016 0.000 0.666 250 V HN 0.545 nan 8.190 nan 0.000 0.456 251 E N 0.447 120.637 120.200 -0.017 0.000 2.150 251 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 251 E C 2.333 178.921 176.600 -0.020 0.000 0.985 251 E CA 1.384 57.774 56.400 -0.018 0.000 0.814 251 E CB -0.462 29.227 29.700 -0.018 0.000 0.752 251 E HN 0.571 nan 8.360 nan 0.000 0.466 252 A N 1.354 124.161 122.820 -0.022 0.000 1.930 252 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 252 A C 2.396 179.966 177.584 -0.024 0.000 1.175 252 A CA 1.781 53.803 52.037 -0.025 0.000 0.627 252 A CB -0.438 18.546 19.000 -0.026 0.000 0.815 252 A HN 0.255 nan 8.150 nan 0.000 0.443 253 A N -0.249 122.557 122.820 -0.022 0.000 1.930 253 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 253 A C 2.229 179.799 177.584 -0.023 0.000 1.175 253 A CA 1.603 53.625 52.037 -0.025 0.000 0.627 253 A CB -0.502 18.482 19.000 -0.026 0.000 0.815 253 A HN 0.545 nan 8.150 nan 0.000 0.443 254 R N 0.074 120.562 120.500 -0.020 0.000 2.105 254 R HA -0.165 4.173 4.340 -0.002 0.000 0.239 254 R C 1.937 178.227 176.300 -0.016 0.000 1.135 254 R CA 1.920 58.010 56.100 -0.017 0.000 0.967 254 R CB -0.228 30.064 30.300 -0.014 0.000 0.861 254 R HN 0.526 nan 8.270 nan 0.000 0.442 255 K N -0.518 119.871 120.400 -0.018 0.000 2.148 255 K HA -0.057 4.262 4.320 -0.002 0.000 0.204 255 K C 1.985 178.576 176.600 -0.015 0.000 1.050 255 K CA 1.076 57.352 56.287 -0.017 0.000 0.942 255 K CB 0.041 32.528 32.500 -0.021 0.000 0.724 255 K HN 0.179 nan 8.250 nan 0.000 0.446 256 M N 0.622 120.211 119.600 -0.018 0.000 2.419 256 M HA 0.060 4.539 4.480 -0.002 0.000 0.264 256 M C 1.085 177.375 176.300 -0.017 0.000 1.082 256 M CA 0.914 56.204 55.300 -0.017 0.000 1.119 256 M CB -0.511 32.075 32.600 -0.023 0.000 1.398 256 M HN 0.058 nan 8.290 nan 0.000 0.453 257 L N 0.000 121.212 121.223 -0.019 0.000 2.949 257 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 257 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 257 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502