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 3o14_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXEINADFTK PVVIDTDQLE WRPSPXKGVE RRXLDRIGGE VARATSIVRY DATA SEQUENCE APGSRFSAHT HDGGEEFIVL DGVFQDEHGD YPAGTYVRNP PTTSHVPGSA DATA SEQUENCE EGCTIFVKLW QFDPADRTQF SKNXEAELGA PVEGISTSLL HEDERETVTH DATA SEQUENCE RKLEPGANLT SEAAGGIEVL VLDGDVTVND EVLGRNAWLR LPEGEALSAT DATA SEQUENCE AGARGAKIWX KTGHLRFVRT PE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.884 174.900 -0.027 0.000 0.946 0 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 3 I N 2.120 122.676 120.570 -0.022 0.000 2.569 3 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 3 I C -0.776 175.312 176.117 -0.049 0.000 1.088 3 I CA -0.391 60.890 61.300 -0.032 0.000 1.047 3 I CB 1.344 39.325 38.000 -0.032 0.000 1.237 3 I HN 0.560 nan 8.210 nan 0.000 0.421 4 N N 4.746 123.410 118.700 -0.061 0.000 2.716 4 N HA -0.229 4.510 4.740 -0.000 0.000 0.250 4 N C 0.534 175.848 175.510 -0.328 0.000 1.033 4 N CA 1.065 54.047 53.050 -0.114 0.000 0.727 4 N CB -0.714 37.781 38.487 0.013 0.000 0.950 4 N HN 0.729 nan 8.380 nan 0.000 0.541 5 A N -0.677 121.980 122.820 -0.271 0.000 2.275 5 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 5 A C 0.695 178.092 177.584 -0.312 0.000 1.201 5 A CA 0.119 51.967 52.037 -0.316 0.000 0.843 5 A CB 0.332 19.309 19.000 -0.038 0.000 0.873 5 A HN 0.218 nan 8.150 nan 0.000 0.492 6 D N -0.499 119.719 120.400 -0.303 0.000 2.456 6 D HA 0.329 4.969 4.640 -0.000 0.000 0.219 6 D C -0.157 176.020 176.300 -0.204 0.000 1.126 6 D CA -0.636 53.280 54.000 -0.140 0.000 0.890 6 D CB -0.080 40.679 40.800 -0.068 0.000 1.025 6 D HN 0.225 nan 8.370 nan 0.000 0.511 7 F N 1.020 120.977 119.950 0.012 0.000 2.802 7 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 7 F C 2.551 178.338 175.800 -0.023 0.000 1.168 7 F CA 0.542 58.542 58.000 -0.000 0.000 1.433 7 F CB -0.126 38.871 39.000 -0.006 0.000 1.115 7 F HN 0.345 nan 8.300 nan 0.000 0.582 8 T N -2.786 111.822 114.554 0.090 0.000 3.118 8 T HA 0.029 4.379 4.350 -0.000 0.000 0.260 8 T C 0.692 175.395 174.700 0.004 0.000 1.139 8 T CA 0.143 62.266 62.100 0.038 0.000 1.085 8 T CB -0.267 68.615 68.868 0.024 0.000 0.934 8 T HN 0.053 nan 8.240 nan 0.000 0.518 9 K N 2.893 123.282 120.400 -0.018 0.000 2.185 9 K HA 0.420 4.740 4.320 -0.000 0.000 0.269 9 K C -2.834 173.738 176.600 -0.047 0.000 0.987 9 K CA -2.512 53.753 56.287 -0.036 0.000 0.865 9 K CB 1.464 33.935 32.500 -0.049 0.000 1.090 9 K HN 0.136 nan 8.250 nan 0.000 0.450 10 P HA 0.034 nan 4.420 nan 0.000 0.271 10 P C -0.668 176.588 177.300 -0.073 0.000 1.216 10 P CA -0.379 62.682 63.100 -0.065 0.000 0.776 10 P CB 0.889 32.556 31.700 -0.055 0.000 0.881 11 V N 0.744 120.589 119.914 -0.116 0.000 2.760 11 V HA 0.705 4.824 4.120 -0.000 0.000 0.309 11 V C -0.745 175.271 176.094 -0.131 0.000 1.077 11 V CA -0.970 61.278 62.300 -0.087 0.000 0.910 11 V CB 2.074 33.883 31.823 -0.023 0.000 1.008 11 V HN 0.255 nan 8.190 nan 0.000 0.424 12 V N 5.249 125.148 119.914 -0.025 0.000 2.638 12 V HA 0.634 4.754 4.120 -0.000 0.000 0.306 12 V C -0.494 175.664 176.094 0.108 0.000 1.052 12 V CA -0.317 61.987 62.300 0.006 0.000 0.885 12 V CB 1.789 33.607 31.823 -0.008 0.000 0.999 12 V HN 0.885 nan 8.190 nan 0.000 0.424 13 I N 2.939 123.631 120.570 0.204 0.000 2.499 13 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 13 I C -0.959 175.248 176.117 0.150 0.000 1.048 13 I CA -0.480 60.937 61.300 0.196 0.000 1.062 13 I CB 2.316 40.484 38.000 0.280 0.000 1.238 13 I HN 0.539 nan 8.210 nan 0.000 0.426 14 D N 4.485 124.931 120.400 0.078 0.000 2.453 14 D HA 0.049 4.688 4.640 -0.000 0.000 0.223 14 D C 1.368 177.677 176.300 0.016 0.000 1.183 14 D CA -0.104 53.926 54.000 0.050 0.000 0.933 14 D CB 0.977 41.793 40.800 0.028 0.000 1.038 14 D HN 0.703 nan 8.370 nan 0.000 0.513 15 T N 0.180 114.745 114.554 0.019 0.000 2.962 15 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 15 T C 1.126 175.738 174.700 -0.146 0.000 1.088 15 T CA 0.557 62.617 62.100 -0.065 0.000 1.127 15 T CB 0.055 68.887 68.868 -0.061 0.000 0.883 15 T HN 0.118 nan 8.240 nan 0.000 0.493 16 D N 1.303 121.654 120.400 -0.081 0.000 2.350 16 D HA -0.028 4.612 4.640 -0.000 0.000 0.216 16 D C 1.930 178.175 176.300 -0.092 0.000 0.968 16 D CA 0.657 54.607 54.000 -0.084 0.000 0.894 16 D CB -0.065 40.729 40.800 -0.010 0.000 0.909 16 D HN 0.453 nan 8.370 nan 0.000 0.520 17 Q N -0.310 119.441 119.800 -0.082 0.000 2.319 17 Q HA 0.187 4.527 4.340 -0.000 0.000 0.202 17 Q C 0.510 176.452 176.000 -0.098 0.000 0.896 17 Q CA -0.090 55.673 55.803 -0.066 0.000 0.942 17 Q CB 0.918 29.638 28.738 -0.031 0.000 1.083 17 Q HN 0.324 nan 8.270 nan 0.000 0.510 18 L N 2.018 123.143 121.223 -0.164 0.000 2.349 18 L HA 0.127 4.467 4.340 -0.000 0.000 0.275 18 L C 0.732 177.447 176.870 -0.259 0.000 1.115 18 L CA -0.393 54.330 54.840 -0.195 0.000 0.820 18 L CB 0.709 42.624 42.059 -0.239 0.000 1.135 18 L HN -0.108 nan 8.230 nan 0.000 0.445 19 E N 2.039 122.146 120.200 -0.155 0.000 2.414 19 E HA -0.054 4.296 4.350 -0.000 0.000 0.263 19 E C -0.909 175.606 176.600 -0.142 0.000 1.000 19 E CA 0.185 56.523 56.400 -0.102 0.000 0.914 19 E CB 0.506 30.195 29.700 -0.018 0.000 0.948 19 E HN 0.321 nan 8.360 nan 0.000 0.444 20 W N 2.839 124.128 121.300 -0.018 0.000 2.210 20 W HA 0.047 4.707 4.660 -0.000 0.000 0.330 20 W C 1.050 177.550 176.519 -0.032 0.000 1.334 20 W CA -0.053 57.275 57.345 -0.029 0.000 1.227 20 W CB 0.569 30.014 29.460 -0.025 0.000 1.178 20 W HN 0.044 nan 8.180 nan 0.000 0.560 21 R N 3.798 124.434 120.500 0.226 0.000 2.740 21 R HA 0.419 4.759 4.340 -0.000 0.000 0.282 21 R C -2.523 173.830 176.300 0.088 0.000 0.969 21 R CA -2.171 53.995 56.100 0.110 0.000 0.918 21 R CB 1.118 31.445 30.300 0.045 0.000 1.175 21 R HN 0.165 nan 8.270 nan 0.000 0.464 22 P HA 0.021 nan 4.420 nan 0.000 0.275 22 P C -0.087 177.211 177.300 -0.003 0.000 1.227 22 P CA -0.080 63.029 63.100 0.016 0.000 0.781 22 P CB 0.970 32.675 31.700 0.009 0.000 0.906 23 S N 3.197 118.881 115.700 -0.027 0.000 2.738 23 S HA 0.697 5.167 4.470 -0.000 0.000 0.284 23 S C -2.039 172.540 174.600 -0.036 0.000 1.146 23 S CA -0.994 57.179 58.200 -0.046 0.000 0.997 23 S CB -0.861 62.285 63.200 -0.090 0.000 1.081 23 S HN 0.261 nan 8.310 nan 0.000 0.553 27 G N 0.593 109.427 108.800 0.056 0.000 2.155 27 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.257 27 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.257 27 G C -0.554 174.359 174.900 0.023 0.000 0.983 27 G CA 0.395 45.517 45.100 0.037 0.000 0.676 27 G HN 0.672 nan 8.290 nan 0.000 0.528 28 V N 1.202 121.104 119.914 -0.020 0.000 2.487 28 V HA 0.660 4.780 4.120 -0.000 0.000 0.298 28 V C 0.132 176.130 176.094 -0.160 0.000 1.028 28 V CA -0.347 61.855 62.300 -0.163 0.000 0.860 28 V CB 1.673 33.352 31.823 -0.239 0.000 0.991 28 V HN 0.571 nan 8.190 nan 0.000 0.427 29 E N 5.506 125.582 120.200 -0.207 0.000 2.359 29 E HA 0.865 5.215 4.350 -0.000 0.000 0.266 29 E C -1.072 175.575 176.600 0.078 0.000 0.920 29 E CA -1.280 55.078 56.400 -0.069 0.000 0.788 29 E CB 2.994 32.638 29.700 -0.093 0.000 1.279 29 E HN 0.684 nan 8.360 nan 0.000 0.438 30 R N 0.637 121.294 120.500 0.263 0.000 2.739 30 R HA 0.633 4.973 4.340 -0.000 0.000 0.271 30 R C -0.871 175.530 176.300 0.167 0.000 1.010 30 R CA -1.037 55.215 56.100 0.252 0.000 0.897 30 R CB 1.963 32.280 30.300 0.028 0.000 1.236 30 R HN 0.568 nan 8.270 nan 0.000 0.466 34 D N 0.205 120.497 120.400 -0.181 0.000 2.661 34 D HA 0.614 5.254 4.640 -0.000 0.000 0.228 34 D C -0.710 175.614 176.300 0.041 0.000 1.183 34 D CA -0.488 53.529 54.000 0.027 0.000 0.844 34 D CB 2.384 43.311 40.800 0.211 0.000 1.555 34 D HN 0.089 nan 8.370 nan 0.000 0.453 35 R N 1.122 121.658 120.500 0.059 0.000 2.522 35 R HA 0.654 4.994 4.340 -0.000 0.000 0.273 35 R C -1.914 174.438 176.300 0.086 0.000 1.133 35 R CA -0.775 55.363 56.100 0.063 0.000 0.969 35 R CB 1.307 31.610 30.300 0.005 0.000 1.235 35 R HN 0.708 nan 8.270 nan 0.000 0.433 36 I N 3.627 124.268 120.570 0.119 0.000 2.607 36 I HA 0.764 4.934 4.170 -0.000 0.000 0.290 36 I C -0.729 175.412 176.117 0.039 0.000 1.129 36 I CA 0.147 61.514 61.300 0.111 0.000 1.042 36 I CB 2.095 40.237 38.000 0.236 0.000 1.242 36 I HN 0.874 nan 8.210 nan 0.000 0.421 37 G N 3.704 112.506 108.800 0.004 0.000 2.381 37 G HA2 0.222 4.182 3.960 -0.000 0.000 0.672 37 G HA3 0.222 4.182 3.960 -0.000 0.000 0.672 37 G C -0.330 174.536 174.900 -0.056 0.000 1.324 37 G CA -0.308 44.762 45.100 -0.050 0.000 0.975 37 G HN 1.037 nan 8.290 nan 0.000 0.593 38 G N -0.953 107.801 108.800 -0.077 0.000 3.142 38 G HA2 0.421 4.380 3.960 -0.000 0.000 0.178 38 G HA3 0.421 4.380 3.960 -0.000 0.000 0.178 38 G C 1.141 175.994 174.900 -0.078 0.000 1.941 38 G CA 1.229 46.290 45.100 -0.065 0.000 0.902 38 G HN 0.969 nan 8.290 nan 0.000 0.517 39 E N -0.811 119.339 120.200 -0.083 0.000 2.047 39 E HA -0.043 4.306 4.350 -0.000 0.000 0.191 39 E C 0.214 176.748 176.600 -0.111 0.000 0.987 39 E CA 0.551 56.903 56.400 -0.079 0.000 0.799 39 E CB -0.016 29.645 29.700 -0.066 0.000 0.752 39 E HN 0.086 nan 8.360 nan 0.000 0.449 40 V N 1.287 121.093 119.914 -0.180 0.000 2.370 40 V HA 0.572 4.692 4.120 -0.000 0.000 0.283 40 V C -0.141 175.717 176.094 -0.394 0.000 1.023 40 V CA -0.213 61.905 62.300 -0.304 0.000 0.857 40 V CB 1.047 32.619 31.823 -0.419 0.000 0.985 40 V HN 0.331 nan 8.190 nan 0.000 0.443 41 A N 4.866 127.490 122.820 -0.326 0.000 2.435 41 A HA 0.746 5.066 4.320 -0.000 0.000 0.304 41 A C -0.197 177.330 177.584 -0.095 0.000 1.064 41 A CA -0.931 50.987 52.037 -0.197 0.000 0.727 41 A CB 1.284 20.238 19.000 -0.077 0.000 1.284 41 A HN 0.789 nan 8.150 nan 0.000 0.415 42 R N 1.031 121.538 120.500 0.010 0.000 2.421 42 R HA 0.452 4.791 4.340 -0.000 0.000 0.305 42 R C -0.373 176.014 176.300 0.144 0.000 1.039 42 R CA 0.700 56.900 56.100 0.166 0.000 1.003 42 R CB 0.188 30.590 30.300 0.170 0.000 0.959 42 R HN 0.973 nan 8.270 nan 0.000 0.427 43 A N 3.495 126.399 122.820 0.140 0.000 2.455 43 A HA 0.489 4.808 4.320 -0.000 0.000 0.300 43 A C -1.156 176.428 177.584 0.000 0.000 1.040 43 A CA -0.653 51.420 52.037 0.060 0.000 0.697 43 A CB 2.206 21.216 19.000 0.017 0.000 1.265 43 A HN 0.648 nan 8.150 nan 0.000 0.407 44 T N 1.903 116.413 114.554 -0.072 0.000 2.824 44 T HA 0.777 5.127 4.350 -0.000 0.000 0.282 44 T C -0.241 174.231 174.700 -0.380 0.000 0.993 44 T CA -0.086 61.863 62.100 -0.252 0.000 0.967 44 T CB 1.268 70.043 68.868 -0.155 0.000 0.960 44 T HN 1.522 nan 8.240 nan 0.000 0.441 45 S N 2.238 117.650 115.700 -0.480 0.000 2.588 45 S HA 0.739 5.209 4.470 -0.000 0.000 0.269 45 S C -1.366 173.035 174.600 -0.332 0.000 1.157 45 S CA -1.005 56.977 58.200 -0.364 0.000 0.824 45 S CB 0.920 63.984 63.200 -0.226 0.000 1.126 45 S HN 0.581 nan 8.310 nan 0.000 0.464 46 I N 1.616 122.083 120.570 -0.172 0.000 2.377 46 I HA 0.662 4.832 4.170 -0.000 0.000 0.293 46 I C -0.741 175.442 176.117 0.111 0.000 0.987 46 I CA -0.986 60.307 61.300 -0.011 0.000 1.185 46 I CB 1.768 39.785 38.000 0.029 0.000 1.341 46 I HN 0.553 nan 8.210 nan 0.000 0.455 47 V N 7.355 127.334 119.914 0.109 0.000 2.735 47 V HA 0.567 4.687 4.120 -0.000 0.000 0.310 47 V C -0.845 175.239 176.094 -0.017 0.000 1.061 47 V CA -0.581 61.741 62.300 0.037 0.000 0.913 47 V CB 2.341 34.040 31.823 -0.206 0.000 1.005 47 V HN 0.816 nan 8.190 nan 0.000 0.428 48 R N 4.627 124.992 120.500 -0.226 0.000 2.437 48 R HA 0.528 4.868 4.340 -0.000 0.000 0.310 48 R C -1.962 174.149 176.300 -0.317 0.000 0.955 48 R CA -0.482 55.422 56.100 -0.328 0.000 0.851 48 R CB 1.386 31.198 30.300 -0.815 0.000 1.161 48 R HN 0.737 nan 8.270 nan 0.000 0.446 49 Y N 2.464 122.726 120.300 -0.063 0.000 2.326 49 Y HA 0.411 4.961 4.550 -0.000 0.000 0.337 49 Y C 0.727 176.607 175.900 -0.033 0.000 1.023 49 Y CA -0.419 57.692 58.100 0.020 0.000 1.143 49 Y CB 1.864 40.403 38.460 0.132 0.000 1.183 49 Y HN 0.703 nan 8.280 nan 0.000 0.485 50 A N 5.824 128.696 122.820 0.087 0.000 2.466 50 A HA 0.334 4.654 4.320 -0.000 0.000 0.238 50 A C -2.451 175.146 177.584 0.021 0.000 1.074 50 A CA -1.380 50.663 52.037 0.009 0.000 0.774 50 A CB -0.346 18.641 19.000 -0.020 0.000 1.015 50 A HN 0.504 nan 8.150 nan 0.000 0.498 51 P HA 0.226 nan 4.420 nan 0.000 0.265 51 P C 0.923 178.193 177.300 -0.051 0.000 1.187 51 P CA 1.889 64.974 63.100 -0.024 0.000 0.766 51 P CB 0.450 32.135 31.700 -0.025 0.000 0.820 52 G N 1.316 110.070 108.800 -0.076 0.000 2.143 52 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 52 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 52 G C 0.237 175.032 174.900 -0.176 0.000 0.991 52 G CA -0.103 44.930 45.100 -0.111 0.000 0.689 52 G HN 0.565 nan 8.290 nan 0.000 0.522 53 S N 0.492 116.071 115.700 -0.201 0.000 2.516 53 S HA 0.619 5.089 4.470 -0.000 0.000 0.282 53 S C 0.679 174.914 174.600 -0.608 0.000 1.286 53 S CA 0.802 58.756 58.200 -0.410 0.000 1.066 53 S CB 0.954 64.029 63.200 -0.209 0.000 0.884 53 S HN 1.406 nan 8.310 nan 0.000 0.491 54 R N 2.504 122.521 120.500 -0.805 0.000 2.538 54 R HA 0.743 5.083 4.340 -0.000 0.000 0.292 54 R C -1.332 174.529 176.300 -0.732 0.000 1.008 54 R CA -0.675 55.063 56.100 -0.604 0.000 0.896 54 R CB 0.470 30.578 30.300 -0.320 0.000 1.187 54 R HN 0.542 nan 8.270 nan 0.000 0.440 55 F N -0.207 119.697 119.950 -0.078 0.000 2.639 55 F HA 0.771 5.298 4.527 -0.000 0.000 0.339 55 F C 0.924 176.681 175.800 -0.073 0.000 1.071 55 F CA -1.022 56.950 58.000 -0.046 0.000 0.994 55 F CB 2.562 41.556 39.000 -0.009 0.000 1.341 55 F HN 0.500 nan 8.300 nan 0.000 0.498 56 S N -0.119 115.689 115.700 0.180 0.000 2.681 56 S HA 0.692 5.162 4.470 -0.000 0.000 0.270 56 S C -0.183 174.427 174.600 0.017 0.000 1.209 56 S CA -0.596 57.642 58.200 0.063 0.000 0.988 56 S CB 1.130 64.365 63.200 0.058 0.000 1.006 56 S HN 0.751 nan 8.310 nan 0.000 0.558 57 A N 1.643 124.445 122.820 -0.029 0.000 2.483 57 A HA 0.411 4.731 4.320 -0.000 0.000 0.238 57 A C 0.155 177.717 177.584 -0.037 0.000 1.070 57 A CA -0.063 51.922 52.037 -0.085 0.000 0.770 57 A CB -0.242 18.725 19.000 -0.056 0.000 1.008 57 A HN 0.961 nan 8.150 nan 0.000 0.497 58 H N -0.883 118.172 119.070 -0.025 0.000 2.949 58 H HA 0.737 5.293 4.556 -0.000 0.000 0.356 58 H C -1.241 173.975 175.328 -0.187 0.000 1.212 58 H CA -0.716 55.288 56.048 -0.073 0.000 1.136 58 H CB 1.414 31.140 29.762 -0.060 0.000 1.869 58 H HN 0.458 nan 8.280 nan 0.000 0.556 59 T N 0.704 115.264 114.554 0.011 0.000 2.885 59 T HA 0.241 4.590 4.350 -0.000 0.000 0.285 59 T C -0.832 173.690 174.700 -0.296 0.000 1.019 59 T CA -0.741 61.234 62.100 -0.209 0.000 1.010 59 T CB 0.846 69.653 68.868 -0.103 0.000 1.022 59 T HN 0.571 nan 8.240 nan 0.000 0.466 60 H N 1.574 120.602 119.070 -0.071 0.000 2.741 60 H HA 0.265 4.821 4.556 -0.000 0.000 0.261 60 H C 0.311 175.423 175.328 -0.360 0.000 1.365 60 H CA -0.666 55.239 56.048 -0.238 0.000 1.266 60 H CB 0.438 30.008 29.762 -0.319 0.000 1.485 60 H HN 0.475 nan 8.280 nan 0.000 0.529 61 D N 2.644 122.877 120.400 -0.278 0.000 2.219 61 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 61 D C 2.047 177.784 176.300 -0.937 0.000 0.970 61 D CA 1.139 54.920 54.000 -0.365 0.000 0.851 61 D CB 0.138 40.917 40.800 -0.034 0.000 0.943 61 D HN 0.796 nan 8.370 nan 0.000 0.488 62 G N -1.021 106.848 108.800 -1.551 0.000 3.324 62 G HA2 0.443 4.402 3.960 -0.000 0.000 0.251 62 G HA3 0.443 4.402 3.960 -0.000 0.000 0.251 62 G C 0.653 175.060 174.900 -0.821 0.000 1.072 62 G CA 0.288 44.253 45.100 -1.892 0.000 0.787 62 G HN 0.489 nan 8.290 nan 0.000 0.537 63 G N -0.217 108.138 108.800 -0.741 0.000 2.733 63 G HA2 0.030 3.989 3.960 -0.000 0.000 0.686 63 G HA3 0.030 3.989 3.960 -0.000 0.000 0.686 63 G C -0.706 173.867 174.900 -0.546 0.000 1.373 63 G CA -0.101 44.414 45.100 -0.974 0.000 0.838 63 G HN 0.673 nan 8.290 nan 0.000 0.588 64 E N -0.061 119.760 120.200 -0.631 0.000 2.294 64 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 64 E C -0.717 175.819 176.600 -0.106 0.000 0.896 64 E CA -0.615 55.607 56.400 -0.298 0.000 0.802 64 E CB 1.259 30.592 29.700 -0.611 0.000 1.267 64 E HN 0.659 nan 8.360 nan 0.000 0.406 65 E N 5.629 125.877 120.200 0.080 0.000 2.199 65 E HA 0.478 4.828 4.350 -0.000 0.000 0.265 65 E C -1.538 175.034 176.600 -0.047 0.000 0.882 65 E CA -0.695 55.662 56.400 -0.073 0.000 0.759 65 E CB 0.938 30.636 29.700 -0.005 0.000 1.148 65 E HN 0.423 nan 8.360 nan 0.000 0.412 66 F N 2.112 121.868 119.950 -0.323 0.000 2.645 66 F HA 0.631 5.158 4.527 -0.000 0.000 0.310 66 F C -1.682 174.031 175.800 -0.146 0.000 1.102 66 F CA -1.194 56.665 58.000 -0.235 0.000 0.952 66 F CB 0.931 39.755 39.000 -0.292 0.000 1.326 66 F HN 0.211 nan 8.300 nan 0.000 0.456 67 I N 2.604 123.302 120.570 0.212 0.000 2.406 67 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 67 I C -0.832 175.443 176.117 0.265 0.000 0.999 67 I CA -1.390 60.015 61.300 0.176 0.000 1.124 67 I CB 1.944 39.959 38.000 0.024 0.000 1.289 67 I HN 0.461 nan 8.210 nan 0.000 0.441 68 V N 7.039 127.116 119.914 0.271 0.000 2.427 68 V HA 0.146 4.266 4.120 -0.000 0.000 0.268 68 V C 1.042 177.247 176.094 0.184 0.000 1.046 68 V CA -0.038 62.418 62.300 0.259 0.000 0.970 68 V CB 0.951 32.958 31.823 0.307 0.000 1.001 68 V HN 0.688 nan 8.190 nan 0.000 0.476 69 L N 3.052 124.376 121.223 0.168 0.000 2.202 69 L HA 0.249 4.589 4.340 -0.000 0.000 0.205 69 L C 0.688 177.636 176.870 0.131 0.000 1.083 69 L CA 0.712 55.635 54.840 0.138 0.000 0.790 69 L CB 0.141 42.285 42.059 0.142 0.000 0.942 69 L HN 0.839 nan 8.230 nan 0.000 0.452 70 D N -1.349 119.137 120.400 0.143 0.000 2.623 70 D HA 0.435 5.075 4.640 -0.000 0.000 0.241 70 D C 0.025 176.405 176.300 0.132 0.000 1.241 70 D CA 0.430 54.505 54.000 0.125 0.000 0.788 70 D CB 1.802 42.669 40.800 0.113 0.000 1.413 70 D HN 0.088 nan 8.370 nan 0.000 0.429 71 G N -0.793 108.074 108.800 0.111 0.000 2.642 71 G HA2 0.070 4.030 3.960 -0.000 0.000 0.231 71 G HA3 0.070 4.030 3.960 -0.000 0.000 0.231 71 G C -1.101 173.879 174.900 0.132 0.000 1.338 71 G CA -0.080 45.084 45.100 0.107 0.000 0.883 71 G HN 1.286 nan 8.290 nan 0.000 0.570 72 V N 0.164 120.156 119.914 0.131 0.000 2.524 72 V HA 0.547 4.667 4.120 -0.000 0.000 0.297 72 V C -0.133 176.062 176.094 0.169 0.000 1.035 72 V CA -0.454 61.939 62.300 0.156 0.000 0.867 72 V CB 1.452 33.330 31.823 0.093 0.000 1.004 72 V HN 1.038 nan 8.190 nan 0.000 0.426 73 F N 4.148 124.171 119.950 0.123 0.000 2.382 73 F HA 0.637 5.164 4.527 -0.000 0.000 0.331 73 F C 0.282 176.209 175.800 0.211 0.000 1.121 73 F CA 0.306 58.345 58.000 0.066 0.000 1.183 73 F CB 1.034 40.060 39.000 0.043 0.000 1.207 73 F HN 0.542 nan 8.300 nan 0.000 0.555 74 Q N 3.286 122.541 119.800 -0.909 0.000 2.379 74 Q HA 0.389 4.729 4.340 -0.000 0.000 0.278 74 Q C -1.665 173.947 176.000 -0.647 0.000 1.068 74 Q CA -0.982 54.561 55.803 -0.434 0.000 0.816 74 Q CB 2.670 31.239 28.738 -0.283 0.000 1.387 74 Q HN 0.740 nan 8.270 nan 0.000 0.413 75 D N -0.846 119.509 120.400 -0.075 0.000 3.009 75 D HA 0.022 4.662 4.640 -0.000 0.000 0.318 75 D C 0.515 176.795 176.300 -0.034 0.000 1.273 75 D CA -0.581 53.362 54.000 -0.094 0.000 1.001 75 D CB -0.003 40.829 40.800 0.052 0.000 1.411 75 D HN 0.499 nan 8.370 nan 0.000 0.577 76 E N -0.425 119.708 120.200 -0.110 0.000 2.333 76 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 76 E C 0.400 176.857 176.600 -0.238 0.000 1.007 76 E CA 1.200 57.475 56.400 -0.209 0.000 0.845 76 E CB -0.541 28.988 29.700 -0.285 0.000 0.766 76 E HN 0.508 nan 8.360 nan 0.000 0.507 77 H N 0.466 119.607 119.070 0.119 0.000 2.529 77 H HA 0.365 4.921 4.556 -0.000 0.000 0.277 77 H C 1.219 176.539 175.328 -0.013 0.000 1.004 77 H CA 0.674 56.773 56.048 0.085 0.000 1.167 77 H CB 0.713 30.571 29.762 0.160 0.000 1.445 77 H HN 0.398 nan 8.280 nan 0.000 0.554 78 G N 0.760 109.587 108.800 0.045 0.000 2.384 78 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.200 78 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.200 78 G C -1.389 173.423 174.900 -0.146 0.000 1.205 78 G CA -0.645 44.413 45.100 -0.071 0.000 1.116 78 G HN 0.220 nan 8.290 nan 0.000 0.547 79 D N 0.160 120.425 120.400 -0.226 0.000 2.181 79 D HA 0.650 5.290 4.640 -0.000 0.000 0.248 79 D C -0.859 175.248 176.300 -0.321 0.000 1.020 79 D CA 0.185 54.097 54.000 -0.147 0.000 0.891 79 D CB 1.104 41.869 40.800 -0.058 0.000 1.187 79 D HN 0.370 nan 8.370 nan 0.000 0.443 80 Y N 1.070 121.471 120.300 0.168 0.000 2.681 80 Y HA 0.268 4.818 4.550 -0.000 0.000 0.347 80 Y C -2.140 173.886 175.900 0.211 0.000 1.029 80 Y CA -1.865 56.378 58.100 0.238 0.000 1.279 80 Y CB 1.490 40.210 38.460 0.433 0.000 1.096 80 Y HN 0.118 nan 8.280 nan 0.000 0.580 81 P HA 0.244 nan 4.420 nan 0.000 0.279 81 P C -0.178 177.235 177.300 0.188 0.000 1.282 81 P CA -0.475 62.732 63.100 0.177 0.000 0.788 81 P CB 0.987 32.750 31.700 0.105 0.000 1.139 82 A N -0.520 122.391 122.820 0.150 0.000 2.546 82 A HA 0.395 4.715 4.320 -0.000 0.000 0.243 82 A C 1.365 179.017 177.584 0.114 0.000 1.063 82 A CA 0.938 53.057 52.037 0.138 0.000 0.757 82 A CB -1.733 17.334 19.000 0.112 0.000 0.991 82 A HN 0.894 nan 8.150 nan 0.000 0.503 83 G N 1.896 110.762 108.800 0.110 0.000 2.176 83 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.232 83 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.232 83 G C 0.314 175.275 174.900 0.102 0.000 0.986 83 G CA 0.291 45.432 45.100 0.069 0.000 0.643 83 G HN 1.207 nan 8.290 nan 0.000 0.522 84 T N 0.778 115.429 114.554 0.162 0.000 2.817 84 T HA 0.511 4.861 4.350 -0.000 0.000 0.293 84 T C -0.573 174.236 174.700 0.182 0.000 0.964 84 T CA -0.067 62.151 62.100 0.196 0.000 1.085 84 T CB 1.798 70.829 68.868 0.272 0.000 0.921 84 T HN 0.435 nan 8.240 nan 0.000 0.502 85 Y N 3.224 123.545 120.300 0.035 0.000 2.377 85 Y HA 0.615 5.164 4.550 -0.000 0.000 0.339 85 Y C -1.121 174.659 175.900 -0.200 0.000 1.011 85 Y CA -0.997 57.073 58.100 -0.051 0.000 1.093 85 Y CB 1.016 39.545 38.460 0.116 0.000 1.201 85 Y HN 0.412 nan 8.280 nan 0.000 0.455 86 V N 6.910 126.119 119.914 -1.174 0.000 2.709 86 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 86 V C -0.904 174.408 176.094 -1.303 0.000 1.062 86 V CA -1.075 60.495 62.300 -1.216 0.000 0.901 86 V CB 2.089 32.941 31.823 -1.618 0.000 1.003 86 V HN 0.730 nan 8.190 nan 0.000 0.425 87 R N 3.130 122.982 120.500 -1.081 0.000 2.409 87 R HA 0.504 4.844 4.340 -0.000 0.000 0.313 87 R C -1.113 174.864 176.300 -0.539 0.000 0.953 87 R CA -0.652 55.028 56.100 -0.701 0.000 0.849 87 R CB 1.433 31.260 30.300 -0.787 0.000 1.171 87 R HN 0.588 nan 8.270 nan 0.000 0.458 88 N N 4.631 123.014 118.700 -0.528 0.000 2.626 88 N HA 0.243 4.983 4.740 -0.000 0.000 0.242 88 N C -2.517 172.483 175.510 -0.849 0.000 1.005 88 N CA -1.690 51.004 53.050 -0.593 0.000 0.905 88 N CB 1.594 39.628 38.487 -0.755 0.000 1.128 88 N HN 0.295 nan 8.380 nan 0.000 0.512 89 P HA 0.305 nan 4.420 nan 0.000 0.275 89 P C -2.693 174.229 177.300 -0.629 0.000 1.266 89 P CA -1.403 61.118 63.100 -0.966 0.000 0.793 89 P CB -0.075 31.423 31.700 -0.337 0.000 1.074 90 P HA -0.099 nan 4.420 nan 0.000 0.263 90 P C 0.798 177.971 177.300 -0.213 0.000 1.175 90 P CA 1.916 64.801 63.100 -0.359 0.000 0.761 90 P CB -0.442 31.093 31.700 -0.276 0.000 0.794 91 T N -1.757 112.694 114.554 -0.173 0.000 6.424 91 T HA -0.186 4.164 4.350 -0.000 0.000 0.279 91 T C 0.311 174.957 174.700 -0.090 0.000 2.176 91 T CA 1.237 63.271 62.100 -0.109 0.000 3.628 91 T CB -2.953 65.871 68.868 -0.074 0.000 1.165 91 T HN 0.629 nan 8.240 nan 0.000 1.080 92 T N 0.918 115.422 114.554 -0.083 0.000 2.882 92 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 92 T C 0.223 174.861 174.700 -0.103 0.000 1.014 92 T CA 0.075 62.152 62.100 -0.039 0.000 1.049 92 T CB 1.679 70.540 68.868 -0.012 0.000 1.001 92 T HN 1.676 nan 8.240 nan 0.000 0.525 93 S N 0.300 115.949 115.700 -0.086 0.000 2.588 93 S HA 0.767 5.237 4.470 -0.000 0.000 0.275 93 S C -0.945 173.682 174.600 0.044 0.000 1.130 93 S CA -1.059 57.067 58.200 -0.125 0.000 0.855 93 S CB 1.456 64.610 63.200 -0.077 0.000 1.116 93 S HN 1.381 nan 8.310 nan 0.000 0.472 94 H N -2.284 116.690 119.070 -0.159 0.000 2.902 94 H HA 0.701 5.257 4.556 -0.000 0.000 0.297 94 H C -1.963 173.235 175.328 -0.217 0.000 1.406 94 H CA -1.546 54.436 56.048 -0.110 0.000 1.134 94 H CB 1.054 30.833 29.762 0.028 0.000 1.833 94 H HN 0.493 nan 8.280 nan 0.000 0.527 95 V N 2.678 122.450 119.914 -0.237 0.000 2.284 95 V HA 0.322 4.441 4.120 -0.000 0.000 0.274 95 V C -2.265 173.587 176.094 -0.403 0.000 1.023 95 V CA -1.302 60.820 62.300 -0.297 0.000 0.808 95 V CB 0.628 32.352 31.823 -0.165 0.000 1.035 95 V HN 0.554 nan 8.190 nan 0.000 0.445 96 P HA 0.651 nan 4.420 nan 0.000 0.279 96 P C -0.057 177.141 177.300 -0.171 0.000 1.252 96 P CA 0.061 62.909 63.100 -0.420 0.000 0.811 96 P CB 2.495 34.056 31.700 -0.231 0.000 1.035 97 G N -0.885 107.658 108.800 -0.428 0.000 2.506 97 G HA2 0.473 4.432 3.960 -0.000 0.000 0.292 97 G HA3 0.473 4.432 3.960 -0.000 0.000 0.292 97 G C -1.779 172.832 174.900 -0.482 0.000 1.425 97 G CA -0.448 44.437 45.100 -0.358 0.000 0.788 97 G HN 0.531 nan 8.290 nan 0.000 0.490 98 S N -1.065 114.447 115.700 -0.313 0.000 2.536 98 S HA 0.547 5.017 4.470 -0.000 0.000 0.246 98 S C 1.002 175.521 174.600 -0.136 0.000 1.077 98 S CA 0.784 58.857 58.200 -0.211 0.000 1.091 98 S CB 0.679 63.804 63.200 -0.125 0.000 1.148 98 S HN 1.856 nan 8.310 nan 0.000 0.447 99 A N 3.675 126.420 122.820 -0.126 0.000 1.883 99 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 99 A C 1.647 179.198 177.584 -0.055 0.000 1.186 99 A CA 1.764 53.746 52.037 -0.091 0.000 0.624 99 A CB -0.436 18.516 19.000 -0.080 0.000 0.822 99 A HN 0.836 nan 8.150 nan 0.000 0.444 100 E N -1.320 118.860 120.200 -0.033 0.000 2.385 100 E HA 0.344 4.693 4.350 -0.000 0.000 0.194 100 E C 0.886 177.491 176.600 0.008 0.000 1.013 100 E CA 0.155 56.550 56.400 -0.008 0.000 0.866 100 E CB -0.083 29.623 29.700 0.009 0.000 0.832 100 E HN 0.764 nan 8.360 nan 0.000 0.500 101 G N 1.005 109.815 108.800 0.016 0.000 2.733 101 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 101 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 101 G C -0.291 174.665 174.900 0.093 0.000 1.373 101 G CA -0.698 44.436 45.100 0.056 0.000 0.838 101 G HN 0.469 nan 8.290 nan 0.000 0.588 102 C N -1.659 117.731 119.300 0.150 0.000 3.307 102 C HA 0.914 5.374 4.460 -0.000 0.000 0.333 102 C C -0.101 175.007 174.990 0.196 0.000 1.291 102 C CA -0.145 58.981 59.018 0.180 0.000 1.273 102 C CB 1.484 29.358 27.740 0.225 0.000 1.580 102 C HN 1.573 nan 8.230 nan 0.000 0.481 103 T N 2.007 116.667 114.554 0.176 0.000 2.824 103 T HA 0.741 5.090 4.350 -0.000 0.000 0.282 103 T C -0.619 174.191 174.700 0.185 0.000 0.993 103 T CA -0.181 62.026 62.100 0.177 0.000 0.967 103 T CB 1.029 70.017 68.868 0.199 0.000 0.960 103 T HN 0.683 nan 8.240 nan 0.000 0.441 104 I N 2.270 122.935 120.570 0.159 0.000 2.689 104 I HA 0.500 4.670 4.170 -0.000 0.000 0.299 104 I C -1.071 175.123 176.117 0.128 0.000 1.059 104 I CA -1.147 60.224 61.300 0.119 0.000 1.055 104 I CB 2.297 40.273 38.000 -0.040 0.000 1.243 104 I HN 0.573 nan 8.210 nan 0.000 0.425 105 F N 7.139 127.076 119.950 -0.021 0.000 2.405 105 F HA 0.669 5.195 4.527 -0.000 0.000 0.355 105 F C -0.831 174.916 175.800 -0.089 0.000 1.121 105 F CA -0.448 57.493 58.000 -0.098 0.000 1.112 105 F CB 1.093 39.986 39.000 -0.178 0.000 1.126 105 F HN 0.143 nan 8.300 nan 0.000 0.481 106 V N 7.161 126.717 119.914 -0.596 0.000 2.709 106 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 106 V C -1.400 174.404 176.094 -0.483 0.000 1.062 106 V CA -0.692 61.377 62.300 -0.385 0.000 0.901 106 V CB 2.021 33.703 31.823 -0.235 0.000 1.003 106 V HN 0.816 nan 8.190 nan 0.000 0.425 107 K N 6.718 126.962 120.400 -0.261 0.000 2.323 107 K HA 0.681 5.001 4.320 -0.000 0.000 0.259 107 K C -1.424 175.186 176.600 0.017 0.000 0.947 107 K CA -0.508 55.710 56.287 -0.115 0.000 0.819 107 K CB 2.036 34.526 32.500 -0.017 0.000 1.109 107 K HN 0.585 nan 8.250 nan 0.000 0.429 108 L N 1.800 123.061 121.223 0.063 0.000 2.342 108 L HA 0.410 4.749 4.340 -0.000 0.000 0.271 108 L C -0.407 176.641 176.870 0.296 0.000 1.008 108 L CA -0.766 54.151 54.840 0.128 0.000 0.818 108 L CB 1.175 43.317 42.059 0.139 0.000 1.296 108 L HN 0.788 nan 8.230 nan 0.000 0.427 109 W N 1.566 122.926 121.300 0.100 0.000 4.435 109 W HA -0.216 4.444 4.660 -0.000 0.000 0.351 109 W C 0.838 177.443 176.519 0.143 0.000 1.319 109 W CA 0.384 57.794 57.345 0.109 0.000 0.791 109 W CB -1.158 28.339 29.460 0.061 0.000 2.419 109 W HN 0.611 nan 8.180 nan 0.000 1.406 110 Q N -1.253 118.745 119.800 0.330 0.000 2.159 110 Q HA 0.198 4.538 4.340 -0.000 0.000 0.217 110 Q C 0.197 176.276 176.000 0.130 0.000 0.818 110 Q CA -0.304 55.636 55.803 0.227 0.000 1.008 110 Q CB 0.331 29.177 28.738 0.180 0.000 1.148 110 Q HN 0.098 nan 8.270 nan 0.000 0.491 111 F N 1.599 121.551 119.950 0.004 0.000 2.379 111 F HA 0.131 4.657 4.527 -0.000 0.000 0.332 111 F C 0.918 176.716 175.800 -0.005 0.000 1.096 111 F CA -1.379 56.601 58.000 -0.033 0.000 1.105 111 F CB 0.604 39.535 39.000 -0.114 0.000 1.189 111 F HN -0.080 nan 8.300 nan 0.000 0.515 112 D N 3.751 124.236 120.400 0.143 0.000 2.455 112 D HA 0.004 4.644 4.640 -0.000 0.000 0.241 112 D C -1.769 174.595 176.300 0.106 0.000 1.138 112 D CA -1.015 53.042 54.000 0.094 0.000 0.877 112 D CB 1.537 42.347 40.800 0.017 0.000 1.187 112 D HN 0.217 nan 8.370 nan 0.000 0.451 113 P HA -0.097 nan 4.420 nan 0.000 0.221 113 P C 0.497 177.812 177.300 0.025 0.000 1.145 113 P CA 1.036 64.165 63.100 0.048 0.000 0.795 113 P CB 0.202 31.950 31.700 0.080 0.000 0.775 114 A N -1.434 121.410 122.820 0.039 0.000 2.238 114 A HA 0.011 4.331 4.320 -0.000 0.000 0.210 114 A C 0.961 178.567 177.584 0.038 0.000 1.179 114 A CA 0.025 52.080 52.037 0.030 0.000 0.827 114 A CB -0.742 18.276 19.000 0.030 0.000 0.856 114 A HN 0.044 nan 8.150 nan 0.000 0.488 115 D N 0.574 121.014 120.400 0.066 0.000 2.458 115 D HA 0.112 4.752 4.640 -0.000 0.000 0.243 115 D C 0.562 176.898 176.300 0.061 0.000 1.146 115 D CA 0.223 54.287 54.000 0.107 0.000 0.877 115 D CB 0.523 41.465 40.800 0.237 0.000 1.176 115 D HN 0.075 nan 8.370 nan 0.000 0.461 116 R N 2.388 122.925 120.500 0.062 0.000 2.600 116 R HA 0.123 4.463 4.340 -0.000 0.000 0.392 116 R C -0.188 176.146 176.300 0.057 0.000 1.032 116 R CA -0.315 55.802 56.100 0.027 0.000 1.139 116 R CB 0.150 30.461 30.300 0.017 0.000 1.400 116 R HN 0.290 nan 8.270 nan 0.000 0.566 117 T N 2.124 116.750 114.554 0.120 0.000 2.737 117 T HA 0.185 4.535 4.350 -0.000 0.000 0.296 117 T C -0.070 174.714 174.700 0.141 0.000 0.922 117 T CA 0.258 62.468 62.100 0.184 0.000 1.079 117 T CB 1.282 70.327 68.868 0.296 0.000 0.892 117 T HN 0.056 nan 8.240 nan 0.000 0.514 118 Q N 3.700 123.576 119.800 0.126 0.000 2.340 118 Q HA 0.658 4.997 4.340 -0.000 0.000 0.268 118 Q C -1.318 174.769 176.000 0.146 0.000 1.031 118 Q CA -0.888 54.911 55.803 -0.006 0.000 0.804 118 Q CB 1.021 29.736 28.738 -0.039 0.000 1.286 118 Q HN 0.710 nan 8.270 nan 0.000 0.448 119 F N -0.382 119.542 119.950 -0.044 0.000 2.807 119 F HA 0.665 5.192 4.527 -0.000 0.000 0.316 119 F C -1.459 174.312 175.800 -0.048 0.000 1.162 119 F CA -0.973 57.017 58.000 -0.018 0.000 0.910 119 F CB 0.718 39.736 39.000 0.030 0.000 1.314 119 F HN 0.402 nan 8.300 nan 0.000 0.454 120 S N 0.617 116.476 115.700 0.264 0.000 2.638 120 S HA 0.837 5.307 4.470 -0.000 0.000 0.302 120 S C -1.419 173.407 174.600 0.377 0.000 1.096 120 S CA -0.858 57.468 58.200 0.210 0.000 0.953 120 S CB 2.406 65.752 63.200 0.244 0.000 1.107 120 S HN 1.014 nan 8.310 nan 0.000 0.503 121 K N 0.655 121.257 120.400 0.337 0.000 2.523 121 K HA 0.359 4.679 4.320 -0.000 0.000 0.257 121 K C -1.183 175.556 176.600 0.231 0.000 0.932 121 K CA -0.630 55.843 56.287 0.311 0.000 0.812 121 K CB 1.688 34.449 32.500 0.436 0.000 1.326 121 K HN 0.744 nan 8.250 nan 0.000 0.433 125 A N 1.389 124.243 122.820 0.057 0.000 2.125 125 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 125 A C 1.555 179.170 177.584 0.051 0.000 1.156 125 A CA 1.215 53.282 52.037 0.051 0.000 0.671 125 A CB -0.253 18.775 19.000 0.046 0.000 0.794 125 A HN 0.185 nan 8.150 nan 0.000 0.459 126 E N -0.588 119.649 120.200 0.062 0.000 2.548 126 E HA 0.256 4.606 4.350 -0.000 0.000 0.206 126 E C -0.642 175.990 176.600 0.052 0.000 1.005 126 E CA -0.448 55.982 56.400 0.049 0.000 0.951 126 E CB 0.199 29.925 29.700 0.043 0.000 1.035 126 E HN 0.505 nan 8.360 nan 0.000 0.470 127 L N 1.687 122.954 121.223 0.074 0.000 2.525 127 L HA 0.052 4.392 4.340 -0.000 0.000 0.278 127 L C 1.116 178.003 176.870 0.028 0.000 1.218 127 L CA -0.040 54.837 54.840 0.062 0.000 0.878 127 L CB 0.325 42.430 42.059 0.077 0.000 1.127 127 L HN 0.106 nan 8.230 nan 0.000 0.492 128 G N 1.737 110.543 108.800 0.010 0.000 2.563 128 G HA2 0.538 4.498 3.960 -0.000 0.000 0.283 128 G HA3 0.538 4.498 3.960 -0.000 0.000 0.283 128 G C -0.285 174.614 174.900 -0.002 0.000 1.309 128 G CA -0.244 44.856 45.100 -0.000 0.000 1.022 128 G HN 0.838 nan 8.290 nan 0.000 0.501 129 A N 0.416 123.233 122.820 -0.005 0.000 2.425 129 A HA 0.550 4.869 4.320 -0.000 0.000 0.242 129 A C -1.782 175.794 177.584 -0.013 0.000 1.077 129 A CA -0.793 51.240 52.037 -0.006 0.000 0.781 129 A CB -0.171 18.826 19.000 -0.006 0.000 1.020 129 A HN 0.504 nan 8.150 nan 0.000 0.494 130 P HA 0.259 nan 4.420 nan 0.000 0.268 130 P C -0.908 176.381 177.300 -0.019 0.000 1.204 130 P CA 0.090 63.179 63.100 -0.018 0.000 0.768 130 P CB 0.695 32.386 31.700 -0.014 0.000 0.842 131 V N 3.969 123.869 119.914 -0.024 0.000 2.407 131 V HA 0.139 4.258 4.120 -0.000 0.000 0.291 131 V C 0.538 176.618 176.094 -0.023 0.000 1.018 131 V CA -0.536 61.750 62.300 -0.022 0.000 0.842 131 V CB 0.535 32.343 31.823 -0.025 0.000 0.996 131 V HN 0.661 nan 8.190 nan 0.000 0.426 132 E N 3.762 123.951 120.200 -0.019 0.000 2.199 132 E HA -0.284 4.066 4.350 -0.000 0.000 0.208 132 E C 1.260 177.848 176.600 -0.020 0.000 1.310 132 E CA 0.603 56.992 56.400 -0.018 0.000 0.709 132 E CB -1.167 28.522 29.700 -0.019 0.000 1.127 132 E HN 1.477 nan 8.360 nan 0.000 0.354 133 G N -0.242 108.547 108.800 -0.019 0.000 2.184 133 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.264 133 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.264 133 G C 0.260 175.144 174.900 -0.028 0.000 0.975 133 G CA 0.443 45.531 45.100 -0.020 0.000 0.642 133 G HN 0.451 nan 8.290 nan 0.000 0.536 134 I N 1.376 121.925 120.570 -0.035 0.000 2.447 134 I HA 0.413 4.582 4.170 -0.000 0.000 0.287 134 I C -0.210 175.874 176.117 -0.054 0.000 1.023 134 I CA -0.620 60.649 61.300 -0.050 0.000 1.083 134 I CB 2.097 40.064 38.000 -0.055 0.000 1.245 134 I HN 0.028 nan 8.210 nan 0.000 0.434 135 S N 3.745 119.406 115.700 -0.066 0.000 2.489 135 S HA 0.575 5.044 4.470 -0.000 0.000 0.291 135 S C -0.157 174.385 174.600 -0.097 0.000 1.151 135 S CA -0.490 57.673 58.200 -0.061 0.000 1.082 135 S CB 1.722 64.898 63.200 -0.039 0.000 1.019 135 S HN 0.544 nan 8.310 nan 0.000 0.492 136 T N 1.954 116.466 114.554 -0.071 0.000 2.841 136 T HA 0.499 4.848 4.350 -0.000 0.000 0.283 136 T C -0.508 174.173 174.700 -0.033 0.000 1.000 136 T CA -0.573 61.479 62.100 -0.080 0.000 0.977 136 T CB 1.621 70.444 68.868 -0.075 0.000 0.979 136 T HN 0.436 nan 8.240 nan 0.000 0.446 137 S N 2.808 118.505 115.700 -0.006 0.000 2.566 137 S HA 0.489 4.959 4.470 -0.000 0.000 0.324 137 S C -0.564 174.037 174.600 0.001 0.000 1.081 137 S CA -0.805 57.418 58.200 0.039 0.000 1.105 137 S CB 0.180 63.462 63.200 0.138 0.000 0.981 137 S HN 0.573 nan 8.310 nan 0.000 0.464 138 L N 6.766 127.976 121.223 -0.022 0.000 2.418 138 L HA 0.379 4.719 4.340 -0.000 0.000 0.274 138 L C 0.397 177.253 176.870 -0.023 0.000 1.135 138 L CA 0.479 55.291 54.840 -0.046 0.000 0.870 138 L CB 0.153 42.179 42.059 -0.055 0.000 1.154 138 L HN 0.857 nan 8.230 nan 0.000 0.462 139 L N 3.956 125.159 121.223 -0.035 0.000 2.357 139 L HA 0.261 4.601 4.340 -0.000 0.000 0.211 139 L C -0.176 176.857 176.870 0.273 0.000 1.075 139 L CA -0.093 54.768 54.840 0.035 0.000 0.830 139 L CB -0.055 41.833 42.059 -0.284 0.000 0.996 139 L HN 0.744 nan 8.230 nan 0.000 0.467 140 H N -0.418 118.694 119.070 0.071 0.000 3.140 140 H HA 0.389 4.945 4.556 -0.000 0.000 0.336 140 H C -1.606 173.749 175.328 0.044 0.000 1.142 140 H CA -0.795 55.363 56.048 0.185 0.000 1.308 140 H CB 1.559 31.555 29.762 0.390 0.000 1.970 140 H HN -0.002 nan 8.280 nan 0.000 0.521 141 E N 3.323 123.175 120.200 -0.580 0.000 2.304 141 E HA 0.358 4.708 4.350 -0.000 0.000 0.277 141 E C -1.520 174.762 176.600 -0.530 0.000 0.898 141 E CA -0.699 55.425 56.400 -0.460 0.000 0.764 141 E CB 1.790 31.360 29.700 -0.217 0.000 1.216 141 E HN 0.726 nan 8.360 nan 0.000 0.419 142 D N 1.366 121.544 120.400 -0.370 0.000 2.837 142 D HA 0.142 4.782 4.640 -0.000 0.000 0.294 142 D C 0.405 176.632 176.300 -0.122 0.000 1.158 142 D CA -0.510 53.369 54.000 -0.202 0.000 1.073 142 D CB 0.243 40.972 40.800 -0.118 0.000 1.419 142 D HN 0.374 nan 8.370 nan 0.000 0.584 143 E N -0.943 119.198 120.200 -0.099 0.000 2.265 143 E HA -0.088 4.261 4.350 -0.000 0.000 0.196 143 E C 1.605 178.150 176.600 -0.091 0.000 0.996 143 E CA 0.994 57.346 56.400 -0.080 0.000 0.832 143 E CB 0.062 29.715 29.700 -0.078 0.000 0.756 143 E HN 0.274 nan 8.360 nan 0.000 0.491 144 R N 0.215 120.606 120.500 -0.183 0.000 2.167 144 R HA 0.096 4.436 4.340 -0.000 0.000 0.201 144 R C 0.684 177.016 176.300 0.054 0.000 1.024 144 R CA 0.548 56.505 56.100 -0.238 0.000 1.053 144 R CB 0.429 30.303 30.300 -0.709 0.000 0.987 144 R HN 0.172 nan 8.270 nan 0.000 0.493 145 E N -0.112 120.091 120.200 0.006 0.000 2.413 145 E HA 0.348 4.698 4.350 -0.000 0.000 0.277 145 E C -1.427 175.158 176.600 -0.025 0.000 0.958 145 E CA -0.896 55.532 56.400 0.047 0.000 0.779 145 E CB 2.313 32.054 29.700 0.070 0.000 1.278 145 E HN -0.259 nan 8.360 nan 0.000 0.456 146 T N 1.204 115.734 114.554 -0.040 0.000 2.881 146 T HA 0.416 4.766 4.350 -0.000 0.000 0.291 146 T C -0.971 173.635 174.700 -0.156 0.000 0.990 146 T CA -0.585 61.458 62.100 -0.094 0.000 0.976 146 T CB 1.305 70.121 68.868 -0.087 0.000 0.970 146 T HN 0.357 nan 8.240 nan 0.000 0.438 147 V N 4.041 123.857 119.914 -0.164 0.000 2.448 147 V HA 0.784 4.904 4.120 -0.000 0.000 0.295 147 V C 0.300 176.191 176.094 -0.338 0.000 1.025 147 V CA -0.811 61.290 62.300 -0.332 0.000 0.859 147 V CB 1.514 33.207 31.823 -0.217 0.000 0.988 147 V HN 1.084 nan 8.190 nan 0.000 0.431 148 T N 0.484 114.768 114.554 -0.451 0.000 2.906 148 T HA 0.658 5.008 4.350 -0.000 0.000 0.295 148 T C -0.950 173.609 174.700 -0.235 0.000 1.061 148 T CA -0.746 61.189 62.100 -0.276 0.000 1.000 148 T CB 1.939 70.686 68.868 -0.202 0.000 1.103 148 T HN 0.784 nan 8.240 nan 0.000 0.486 149 H N 1.085 120.062 119.070 -0.155 0.000 2.457 149 H HA 0.697 5.253 4.556 -0.000 0.000 0.335 149 H C -0.580 174.721 175.328 -0.045 0.000 1.115 149 H CA -0.841 55.176 56.048 -0.052 0.000 1.219 149 H CB 0.908 30.684 29.762 0.024 0.000 1.471 149 H HN 0.489 nan 8.280 nan 0.000 0.491 150 R N 4.160 124.330 120.500 -0.550 0.000 2.621 150 R HA 0.293 4.633 4.340 -0.000 0.000 0.292 150 R C -0.940 175.049 176.300 -0.517 0.000 0.969 150 R CA -0.915 54.922 56.100 -0.437 0.000 0.887 150 R CB 1.769 31.941 30.300 -0.212 0.000 1.180 150 R HN 0.691 nan 8.270 nan 0.000 0.450 151 K N 3.072 123.257 120.400 -0.358 0.000 2.307 151 K HA 0.400 4.720 4.320 -0.000 0.000 0.263 151 K C -1.076 175.467 176.600 -0.096 0.000 0.973 151 K CA -0.680 55.500 56.287 -0.178 0.000 0.846 151 K CB 0.867 33.313 32.500 -0.090 0.000 1.100 151 K HN 0.277 nan 8.250 nan 0.000 0.438 152 L N 4.127 125.314 121.223 -0.059 0.000 2.313 152 L HA 0.317 4.657 4.340 -0.000 0.000 0.283 152 L C 0.089 176.948 176.870 -0.018 0.000 1.013 152 L CA -0.553 54.264 54.840 -0.038 0.000 0.816 152 L CB 1.488 43.527 42.059 -0.034 0.000 1.236 152 L HN 0.611 nan 8.230 nan 0.000 0.419 153 E N 3.236 123.427 120.200 -0.015 0.000 2.409 153 E HA 0.180 4.530 4.350 -0.000 0.000 0.257 153 E C -2.230 174.368 176.600 -0.004 0.000 1.150 153 E CA -2.048 54.348 56.400 -0.006 0.000 0.942 153 E CB -0.074 29.622 29.700 -0.006 0.000 0.979 153 E HN 0.264 nan 8.360 nan 0.000 0.447 154 P HA -0.002 nan 4.420 nan 0.000 0.261 154 P C 0.648 177.947 177.300 -0.002 0.000 1.183 154 P CA 1.321 64.422 63.100 0.002 0.000 0.761 154 P CB 0.251 31.953 31.700 0.004 0.000 0.785 155 G N 2.272 111.070 108.800 -0.003 0.000 2.205 155 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.261 155 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.261 155 G C 0.440 175.335 174.900 -0.008 0.000 0.980 155 G CA 0.003 45.100 45.100 -0.005 0.000 0.632 155 G HN 0.849 nan 8.290 nan 0.000 0.533 156 A N 0.144 122.957 122.820 -0.011 0.000 2.440 156 A HA 0.573 4.893 4.320 -0.000 0.000 0.251 156 A C 0.428 178.001 177.584 -0.018 0.000 1.089 156 A CA 0.296 52.324 52.037 -0.016 0.000 0.779 156 A CB 0.342 19.330 19.000 -0.020 0.000 1.022 156 A HN 0.575 nan 8.150 nan 0.000 0.492 157 N N 2.097 120.786 118.700 -0.020 0.000 2.408 157 N HA 0.381 5.121 4.740 -0.000 0.000 0.280 157 N C -1.686 173.808 175.510 -0.027 0.000 1.002 157 N CA -0.491 52.546 53.050 -0.021 0.000 0.907 157 N CB 1.267 39.743 38.487 -0.019 0.000 1.161 157 N HN 0.505 nan 8.380 nan 0.000 0.488 158 L N 3.431 124.635 121.223 -0.031 0.000 2.272 158 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 158 L C -0.721 176.128 176.870 -0.035 0.000 1.032 158 L CA -0.058 54.759 54.840 -0.038 0.000 0.810 158 L CB 1.126 43.157 42.059 -0.047 0.000 1.205 158 L HN 0.418 nan 8.230 nan 0.000 0.422 159 T N 3.690 118.224 114.554 -0.034 0.000 2.809 159 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 159 T C -0.738 173.941 174.700 -0.034 0.000 0.992 159 T CA -0.395 61.687 62.100 -0.031 0.000 0.957 159 T CB 1.172 70.024 68.868 -0.026 0.000 0.942 159 T HN 0.627 nan 8.240 nan 0.000 0.439 160 S N 2.239 117.918 115.700 -0.035 0.000 2.502 160 S HA 0.375 4.845 4.470 -0.000 0.000 0.304 160 S C 0.085 174.668 174.600 -0.029 0.000 1.097 160 S CA -0.692 57.487 58.200 -0.035 0.000 1.045 160 S CB 1.062 64.237 63.200 -0.043 0.000 1.019 160 S HN 0.714 nan 8.310 nan 0.000 0.481 161 E N 2.630 122.814 120.200 -0.026 0.000 2.585 161 E HA 0.299 4.649 4.350 -0.000 0.000 0.206 161 E C 0.245 176.833 176.600 -0.020 0.000 1.007 161 E CA -0.387 55.999 56.400 -0.022 0.000 1.028 161 E CB 0.819 30.507 29.700 -0.020 0.000 1.087 161 E HN 0.708 nan 8.360 nan 0.000 0.455 162 A N 1.428 124.235 122.820 -0.021 0.000 2.531 162 A HA 0.387 4.706 4.320 -0.000 0.000 0.236 162 A C 0.544 178.123 177.584 -0.008 0.000 1.062 162 A CA 0.078 52.106 52.037 -0.014 0.000 0.760 162 A CB 0.242 19.232 19.000 -0.016 0.000 0.995 162 A HN 0.315 nan 8.150 nan 0.000 0.501 163 A N 1.314 124.132 122.820 -0.002 0.000 2.371 163 A HA 0.579 4.899 4.320 -0.000 0.000 0.257 163 A C 1.413 179.000 177.584 0.005 0.000 1.089 163 A CA 0.425 52.460 52.037 -0.003 0.000 0.794 163 A CB -0.185 18.814 19.000 -0.001 0.000 1.029 163 A HN 2.765 nan 8.150 nan 0.000 0.488 164 G N -0.006 108.783 108.800 -0.019 0.000 2.132 164 G HA2 0.392 4.352 3.960 -0.000 0.000 0.234 164 G HA3 0.392 4.352 3.960 -0.000 0.000 0.234 164 G C 1.370 176.237 174.900 -0.055 0.000 0.989 164 G CA 0.531 45.608 45.100 -0.038 0.000 0.676 164 G HN 3.129 nan 8.290 nan 0.000 0.522 165 G N -1.330 107.442 108.800 -0.046 0.000 2.675 165 G HA2 0.269 4.228 3.960 -0.000 0.000 0.686 165 G HA3 0.269 4.228 3.960 -0.000 0.000 0.686 165 G C -0.651 174.259 174.900 0.016 0.000 1.215 165 G CA -0.264 44.795 45.100 -0.068 0.000 0.777 165 G HN 1.291 nan 8.290 nan 0.000 0.638 166 I N 0.829 121.418 120.570 0.033 0.000 2.569 166 I HA 0.577 4.747 4.170 -0.000 0.000 0.290 166 I C -0.136 176.038 176.117 0.094 0.000 1.088 166 I CA -0.620 60.725 61.300 0.075 0.000 1.047 166 I CB 2.292 40.293 38.000 0.002 0.000 1.237 166 I HN 0.713 nan 8.210 nan 0.000 0.421 167 E N 5.504 125.803 120.200 0.166 0.000 2.272 167 E HA 0.715 5.064 4.350 -0.000 0.000 0.269 167 E C -1.897 174.760 176.600 0.095 0.000 0.877 167 E CA -0.606 55.881 56.400 0.145 0.000 0.755 167 E CB 2.688 32.657 29.700 0.447 0.000 1.192 167 E HN 0.339 nan 8.360 nan 0.000 0.422 168 V N 4.400 124.341 119.914 0.045 0.000 2.709 168 V HA 0.431 4.551 4.120 -0.000 0.000 0.308 168 V C -1.025 175.167 176.094 0.163 0.000 1.062 168 V CA -0.888 61.471 62.300 0.099 0.000 0.901 168 V CB 1.784 33.610 31.823 0.004 0.000 1.003 168 V HN 0.621 nan 8.190 nan 0.000 0.425 169 L N 5.201 126.570 121.223 0.244 0.000 2.333 169 L HA 0.678 5.018 4.340 -0.000 0.000 0.280 169 L C -0.421 176.512 176.870 0.103 0.000 1.004 169 L CA -0.123 54.781 54.840 0.105 0.000 0.820 169 L CB 1.897 43.805 42.059 -0.251 0.000 1.247 169 L HN 0.466 nan 8.230 nan 0.000 0.416 170 V N 6.983 126.949 119.914 0.086 0.000 2.470 170 V HA 0.107 4.227 4.120 -0.000 0.000 0.276 170 V C 1.161 177.301 176.094 0.077 0.000 1.040 170 V CA 0.008 62.355 62.300 0.079 0.000 1.008 170 V CB 0.952 32.814 31.823 0.065 0.000 0.990 170 V HN 0.828 nan 8.190 nan 0.000 0.477 171 L N 2.441 123.723 121.223 0.098 0.000 2.253 171 L HA 0.358 4.698 4.340 -0.000 0.000 0.205 171 L C 0.540 177.464 176.870 0.091 0.000 1.078 171 L CA 0.788 55.688 54.840 0.099 0.000 0.805 171 L CB 0.180 42.322 42.059 0.139 0.000 0.963 171 L HN 0.640 nan 8.230 nan 0.000 0.459 172 D N -2.293 118.161 120.400 0.089 0.000 2.623 172 D HA 0.479 5.119 4.640 -0.000 0.000 0.241 172 D C -0.082 176.255 176.300 0.062 0.000 1.241 172 D CA 0.772 54.817 54.000 0.075 0.000 0.788 172 D CB 1.696 42.545 40.800 0.083 0.000 1.413 172 D HN 0.137 nan 8.370 nan 0.000 0.429 173 G N 1.717 110.548 108.800 0.051 0.000 2.552 173 G HA2 0.056 4.016 3.960 -0.000 0.000 0.265 173 G HA3 0.056 4.016 3.960 -0.000 0.000 0.265 173 G C -0.790 174.132 174.900 0.037 0.000 1.234 173 G CA 0.665 45.789 45.100 0.040 0.000 0.944 173 G HN 1.054 nan 8.290 nan 0.000 0.568 174 D N -2.313 118.104 120.400 0.029 0.000 2.655 174 D HA 0.603 5.243 4.640 -0.000 0.000 0.229 174 D C -0.357 175.953 176.300 0.017 0.000 1.229 174 D CA -0.189 53.826 54.000 0.025 0.000 0.807 174 D CB 1.807 42.621 40.800 0.022 0.000 1.514 174 D HN 1.529 nan 8.370 nan 0.000 0.444 175 V N -1.804 118.118 119.914 0.014 0.000 2.735 175 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 175 V C -0.270 175.826 176.094 0.003 0.000 1.061 175 V CA -0.711 61.592 62.300 0.005 0.000 0.913 175 V CB 1.637 33.460 31.823 0.001 0.000 1.005 175 V HN 0.702 nan 8.190 nan 0.000 0.428 176 T N 3.492 118.045 114.554 -0.001 0.000 2.780 176 T HA 0.627 4.977 4.350 -0.000 0.000 0.294 176 T C -0.294 174.400 174.700 -0.008 0.000 0.949 176 T CA -0.179 61.919 62.100 -0.003 0.000 1.074 176 T CB 1.096 69.962 68.868 -0.003 0.000 0.910 176 T HN 0.751 nan 8.240 nan 0.000 0.501 177 V N 5.064 124.972 119.914 -0.010 0.000 2.482 177 V HA 0.357 4.476 4.120 -0.000 0.000 0.295 177 V C 0.100 176.185 176.094 -0.016 0.000 1.026 177 V CA -1.197 61.094 62.300 -0.016 0.000 0.856 177 V CB 1.411 33.221 31.823 -0.022 0.000 1.001 177 V HN 0.972 nan 8.190 nan 0.000 0.424 178 N N 4.112 122.802 118.700 -0.016 0.000 2.705 178 N HA -0.194 4.546 4.740 -0.000 0.000 0.255 178 N C 0.414 175.918 175.510 -0.010 0.000 1.008 178 N CA 1.184 54.225 53.050 -0.014 0.000 0.742 178 N CB -0.566 37.910 38.487 -0.017 0.000 0.906 178 N HN 0.977 nan 8.380 nan 0.000 0.541 179 D N -1.625 118.770 120.400 -0.008 0.000 3.070 179 D HA -0.201 4.439 4.640 -0.000 0.000 0.220 179 D C -0.177 176.121 176.300 -0.003 0.000 1.176 179 D CA 1.382 55.379 54.000 -0.005 0.000 0.924 179 D CB -0.648 40.148 40.800 -0.005 0.000 1.124 179 D HN 0.686 nan 8.370 nan 0.000 0.411 180 E N -0.133 120.065 120.200 -0.004 0.000 2.179 180 E HA 0.445 4.794 4.350 -0.000 0.000 0.275 180 E C -0.044 176.557 176.600 0.002 0.000 0.945 180 E CA -0.775 55.625 56.400 -0.001 0.000 0.792 180 E CB 2.285 31.984 29.700 -0.002 0.000 1.125 180 E HN -0.159 nan 8.360 nan 0.000 0.397 181 V N 4.677 124.594 119.914 0.006 0.000 2.368 181 V HA 0.141 4.261 4.120 -0.000 0.000 0.266 181 V C -0.044 176.058 176.094 0.014 0.000 1.045 181 V CA -0.344 61.962 62.300 0.009 0.000 0.899 181 V CB -0.004 31.825 31.823 0.010 0.000 1.006 181 V HN 0.485 nan 8.190 nan 0.000 0.470 182 L N 5.769 127.001 121.223 0.015 0.000 2.259 182 L HA 0.604 4.944 4.340 -0.000 0.000 0.288 182 L C 1.011 177.899 176.870 0.030 0.000 1.051 182 L CA -0.021 54.833 54.840 0.024 0.000 0.824 182 L CB 0.777 42.848 42.059 0.020 0.000 1.206 182 L HN 0.725 nan 8.230 nan 0.000 0.429 183 G N 2.469 111.290 108.800 0.035 0.000 2.543 183 G HA2 0.334 4.294 3.960 -0.000 0.000 0.267 183 G HA3 0.334 4.294 3.960 -0.000 0.000 0.267 183 G C -0.351 174.578 174.900 0.048 0.000 1.406 183 G CA -0.816 44.307 45.100 0.038 0.000 1.048 183 G HN 0.639 nan 8.290 nan 0.000 0.548 184 R N 0.021 120.551 120.500 0.049 0.000 2.538 184 R HA -0.003 4.337 4.340 -0.000 0.000 0.282 184 R C 0.261 176.597 176.300 0.059 0.000 1.009 184 R CA 0.784 56.919 56.100 0.058 0.000 1.063 184 R CB -0.120 30.216 30.300 0.059 0.000 0.945 184 R HN 0.595 nan 8.270 nan 0.000 0.414 185 N N 0.226 118.965 118.700 0.066 0.000 2.909 185 N HA -0.207 4.533 4.740 -0.000 0.000 0.242 185 N C -0.838 174.727 175.510 0.093 0.000 0.975 185 N CA 1.332 54.424 53.050 0.069 0.000 0.921 185 N CB -1.498 37.024 38.487 0.058 0.000 1.112 185 N HN 0.724 nan 8.380 nan 0.000 0.581 186 A N -0.286 122.592 122.820 0.096 0.000 2.462 186 A HA 0.348 4.668 4.320 -0.000 0.000 0.243 186 A C 0.015 177.724 177.584 0.210 0.000 1.076 186 A CA 0.193 52.307 52.037 0.128 0.000 0.773 186 A CB 0.187 19.237 19.000 0.084 0.000 1.010 186 A HN 0.375 nan 8.150 nan 0.000 0.493 187 W N 2.714 124.033 121.300 0.031 0.000 2.702 187 W HA 0.591 5.251 4.660 -0.000 0.000 0.331 187 W C -1.719 174.845 176.519 0.075 0.000 1.049 187 W CA -0.949 56.434 57.345 0.062 0.000 1.230 187 W CB 1.612 31.136 29.460 0.107 0.000 1.408 187 W HN 0.596 nan 8.180 nan 0.000 0.492 188 L N 6.538 127.443 121.223 -0.530 0.000 2.410 188 L HA 0.640 4.979 4.340 -0.000 0.000 0.270 188 L C -1.221 175.215 176.870 -0.723 0.000 0.983 188 L CA -0.874 53.665 54.840 -0.503 0.000 0.822 188 L CB 1.828 43.761 42.059 -0.211 0.000 1.285 188 L HN 0.537 nan 8.230 nan 0.000 0.409 189 R N 5.374 125.487 120.500 -0.647 0.000 2.502 189 R HA 0.662 5.002 4.340 -0.000 0.000 0.300 189 R C -1.964 174.218 176.300 -0.197 0.000 0.984 189 R CA -0.599 55.258 56.100 -0.405 0.000 0.882 189 R CB 1.196 31.215 30.300 -0.467 0.000 1.180 189 R HN 0.743 nan 8.270 nan 0.000 0.444 190 L N 6.205 127.364 121.223 -0.106 0.000 2.329 190 L HA 0.591 4.931 4.340 -0.000 0.000 0.279 190 L C -1.974 174.874 176.870 -0.038 0.000 1.014 190 L CA -2.215 52.584 54.840 -0.068 0.000 0.814 190 L CB 2.042 44.066 42.059 -0.057 0.000 1.257 190 L HN 0.472 nan 8.230 nan 0.000 0.424 191 P HA 0.074 nan 4.420 nan 0.000 0.274 191 P C -0.759 176.526 177.300 -0.025 0.000 1.246 191 P CA -0.506 62.588 63.100 -0.010 0.000 0.795 191 P CB 0.554 32.253 31.700 -0.002 0.000 1.006 192 E N -0.089 120.092 120.200 -0.030 0.000 2.529 192 E HA 0.162 4.512 4.350 -0.000 0.000 0.259 192 E C 1.149 177.731 176.600 -0.030 0.000 0.966 192 E CA 1.147 57.523 56.400 -0.040 0.000 0.937 192 E CB -0.525 29.143 29.700 -0.052 0.000 0.923 192 E HN 0.830 nan 8.360 nan 0.000 0.468 193 G N 3.321 112.104 108.800 -0.028 0.000 2.234 193 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.235 193 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.235 193 G C 0.197 175.084 174.900 -0.022 0.000 0.997 193 G CA 0.196 45.282 45.100 -0.024 0.000 0.623 193 G HN 0.578 nan 8.290 nan 0.000 0.514 194 E N 1.269 121.455 120.200 -0.024 0.000 2.194 194 E HA 0.622 4.971 4.350 -0.000 0.000 0.284 194 E C 0.788 177.373 176.600 -0.026 0.000 1.035 194 E CA 0.020 56.405 56.400 -0.025 0.000 0.836 194 E CB 0.641 30.324 29.700 -0.028 0.000 1.070 194 E HN 0.714 nan 8.360 nan 0.000 0.401 195 A N 4.291 127.096 122.820 -0.024 0.000 2.407 195 A HA 0.266 4.586 4.320 -0.000 0.000 0.248 195 A C -0.589 176.978 177.584 -0.028 0.000 1.082 195 A CA -0.476 51.546 52.037 -0.025 0.000 0.785 195 A CB 0.424 19.411 19.000 -0.023 0.000 1.020 195 A HN 0.628 nan 8.150 nan 0.000 0.489 196 L N 2.131 123.336 121.223 -0.030 0.000 2.295 196 L HA 0.644 4.984 4.340 -0.000 0.000 0.285 196 L C 0.114 176.965 176.870 -0.031 0.000 1.035 196 L CA 0.345 55.165 54.840 -0.033 0.000 0.806 196 L CB 1.658 43.694 42.059 -0.038 0.000 1.214 196 L HN 0.547 nan 8.230 nan 0.000 0.426 197 S N 4.402 120.085 115.700 -0.028 0.000 2.707 197 S HA 0.892 5.361 4.470 -0.000 0.000 0.312 197 S C -0.903 173.683 174.600 -0.024 0.000 1.116 197 S CA -0.108 58.077 58.200 -0.025 0.000 1.078 197 S CB 0.769 63.956 63.200 -0.022 0.000 0.997 197 S HN 1.061 nan 8.310 nan 0.000 0.477 198 A N 4.024 126.829 122.820 -0.025 0.000 2.343 198 A HA 0.750 5.070 4.320 -0.000 0.000 0.308 198 A C -0.348 177.224 177.584 -0.019 0.000 1.092 198 A CA -0.632 51.393 52.037 -0.021 0.000 0.751 198 A CB 1.425 20.411 19.000 -0.024 0.000 1.203 198 A HN 0.642 nan 8.150 nan 0.000 0.452 199 T N 2.183 116.729 114.554 -0.014 0.000 2.792 199 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 199 T C 0.370 175.066 174.700 -0.007 0.000 0.990 199 T CA 0.053 62.146 62.100 -0.012 0.000 0.960 199 T CB 1.447 70.309 68.868 -0.010 0.000 0.939 199 T HN 1.152 nan 8.240 nan 0.000 0.439 200 A N 2.878 125.694 122.820 -0.008 0.000 2.462 200 A HA 0.663 4.983 4.320 -0.000 0.000 0.243 200 A C 1.053 178.638 177.584 0.001 0.000 1.076 200 A CA -0.170 51.865 52.037 -0.002 0.000 0.773 200 A CB -0.052 18.945 19.000 -0.004 0.000 1.010 200 A HN 0.950 nan 8.150 nan 0.000 0.493 201 G N -0.218 108.586 108.800 0.006 0.000 2.489 201 G HA2 0.444 4.404 3.960 -0.000 0.000 0.271 201 G HA3 0.444 4.404 3.960 -0.000 0.000 0.271 201 G C 1.239 176.144 174.900 0.008 0.000 1.427 201 G CA 0.207 45.311 45.100 0.007 0.000 1.057 201 G HN 1.411 nan 8.290 nan 0.000 0.532 202 A N -1.277 121.548 122.820 0.009 0.000 2.024 202 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 202 A C 2.399 179.990 177.584 0.011 0.000 1.164 202 A CA 1.654 53.696 52.037 0.009 0.000 0.643 202 A CB -0.141 18.864 19.000 0.010 0.000 0.806 202 A HN 0.352 nan 8.150 nan 0.000 0.451 203 R N -1.489 119.020 120.500 0.014 0.000 2.362 203 R HA 0.425 4.765 4.340 -0.000 0.000 0.227 203 R C 1.103 177.414 176.300 0.019 0.000 0.905 203 R CA 0.654 56.764 56.100 0.018 0.000 1.067 203 R CB -0.996 29.318 30.300 0.022 0.000 1.078 203 R HN 1.561 nan 8.270 nan 0.000 0.516 204 G N 0.058 108.866 108.800 0.015 0.000 2.642 204 G HA2 0.122 4.082 3.960 -0.000 0.000 0.231 204 G HA3 0.122 4.082 3.960 -0.000 0.000 0.231 204 G C -0.269 174.641 174.900 0.017 0.000 1.338 204 G CA -0.374 44.733 45.100 0.012 0.000 0.883 204 G HN 1.122 nan 8.290 nan 0.000 0.570 205 A N -0.861 121.968 122.820 0.015 0.000 2.605 205 A HA 0.818 5.138 4.320 -0.000 0.000 0.294 205 A C -0.704 176.896 177.584 0.026 0.000 1.062 205 A CA 0.015 52.066 52.037 0.024 0.000 0.682 205 A CB 1.525 20.535 19.000 0.015 0.000 1.278 205 A HN 1.022 nan 8.150 nan 0.000 0.410 206 K N 0.876 121.312 120.400 0.060 0.000 2.397 206 K HA 0.738 5.058 4.320 -0.000 0.000 0.253 206 K C -0.907 175.763 176.600 0.116 0.000 0.932 206 K CA -0.357 55.987 56.287 0.096 0.000 0.795 206 K CB 2.333 34.966 32.500 0.221 0.000 1.159 206 K HN 0.768 nan 8.250 nan 0.000 0.424 207 I N -2.059 118.567 120.570 0.093 0.000 2.969 207 I HA 0.657 4.827 4.170 -0.000 0.000 0.307 207 I C -1.150 175.118 176.117 0.252 0.000 1.149 207 I CA -0.952 60.430 61.300 0.137 0.000 1.008 207 I CB 1.616 39.647 38.000 0.053 0.000 1.232 207 I HN 0.768 nan 8.210 nan 0.000 0.435 211 T N -0.325 114.194 114.554 -0.058 0.000 2.907 211 T HA 0.724 5.073 4.350 -0.000 0.000 0.292 211 T C 0.798 175.626 174.700 0.213 0.000 1.043 211 T CA 0.378 62.549 62.100 0.118 0.000 1.003 211 T CB 1.785 70.665 68.868 0.019 0.000 1.084 211 T HN 1.103 nan 8.240 nan 0.000 0.483 212 G N 1.760 110.703 108.800 0.238 0.000 2.234 212 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.235 212 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.235 212 G C 0.890 175.972 174.900 0.303 0.000 0.997 212 G CA 0.771 45.998 45.100 0.212 0.000 0.623 212 G HN 1.287 nan 8.290 nan 0.000 0.514 213 H N 0.800 119.963 119.070 0.154 0.000 2.502 213 H HA 0.268 4.824 4.556 -0.000 0.000 0.283 213 H C 2.463 177.866 175.328 0.125 0.000 1.015 213 H CA 0.940 57.112 56.048 0.206 0.000 1.298 213 H CB -0.631 29.223 29.762 0.152 0.000 1.411 213 H HN 0.417 nan 8.280 nan 0.000 0.556 214 L N 0.584 121.603 121.223 -0.340 0.000 2.465 214 L HA 0.012 4.352 4.340 -0.000 0.000 0.224 214 L C 2.273 178.987 176.870 -0.260 0.000 1.145 214 L CA 0.558 55.203 54.840 -0.325 0.000 0.834 214 L CB -0.215 41.675 42.059 -0.281 0.000 0.944 214 L HN 0.170 nan 8.230 nan 0.000 0.451 215 R N -0.524 119.798 120.500 -0.297 0.000 2.276 215 R HA -0.018 4.321 4.340 -0.000 0.000 0.203 215 R C 0.415 176.200 176.300 -0.859 0.000 1.017 215 R CA 0.793 56.531 56.100 -0.603 0.000 1.010 215 R CB 0.106 29.895 30.300 -0.851 0.000 0.900 215 R HN 0.206 nan 8.270 nan 0.000 0.469 216 F N -0.377 119.541 119.950 -0.054 0.000 2.835 216 F HA 0.219 4.746 4.527 -0.000 0.000 0.342 216 F C -0.055 175.713 175.800 -0.053 0.000 1.202 216 F CA -0.819 57.166 58.000 -0.025 0.000 1.240 216 F CB 0.667 39.678 39.000 0.018 0.000 1.005 216 F HN -0.332 nan 8.300 nan 0.000 0.507 217 V N 1.835 121.705 119.914 -0.074 0.000 2.485 217 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 217 V C 0.500 176.565 176.094 -0.049 0.000 1.022 217 V CA 0.035 62.231 62.300 -0.173 0.000 1.067 217 V CB 0.061 31.568 31.823 -0.527 0.000 0.967 217 V HN 0.400 nan 8.190 nan 0.000 0.479 218 R N 2.712 123.228 120.500 0.026 0.000 2.628 218 R HA 0.684 5.024 4.340 -0.000 0.000 0.288 218 R C -0.160 176.175 176.300 0.058 0.000 0.980 218 R CA -0.590 55.547 56.100 0.063 0.000 0.891 218 R CB 1.213 31.589 30.300 0.126 0.000 1.188 218 R HN 0.679 nan 8.270 nan 0.000 0.450 219 T N 4.834 119.405 114.554 0.027 0.000 2.884 219 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 219 T C -2.122 172.538 174.700 -0.067 0.000 0.998 219 T CA -0.682 61.408 62.100 -0.017 0.000 1.124 219 T CB 1.200 70.055 68.868 -0.021 0.000 0.931 219 T HN 0.537 nan 8.240 nan 0.000 0.531 220 P HA 0.165 nan 4.420 nan 0.000 0.265 220 P C 0.072 177.209 177.300 -0.273 0.000 1.193 220 P CA 0.040 62.872 63.100 -0.446 0.000 0.765 220 P CB 0.602 31.513 31.700 -1.316 0.000 0.823 221 E N 0.000 120.144 120.200 -0.094 0.000 2.725 221 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 221 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 221 E CB 0.000 29.732 29.700 0.053 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440