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 1u1f_1_F DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.563 174.600 -0.061 0.000 1.055 4 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 4 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 5 D N 0.599 120.955 120.400 -0.074 0.000 2.349 5 D HA 0.163 4.803 4.640 -0.000 0.000 0.215 5 D C 1.002 177.189 176.300 -0.187 0.000 1.016 5 D CA 1.034 54.967 54.000 -0.112 0.000 0.870 5 D CB 0.632 41.382 40.800 -0.084 0.000 0.917 5 D HN 0.607 nan 8.370 nan 0.000 0.524 6 V N -2.892 116.923 119.914 -0.164 0.000 3.046 6 V HA 0.375 4.495 4.120 -0.000 0.000 0.316 6 V C 0.778 176.781 176.094 -0.152 0.000 1.104 6 V CA -0.848 61.330 62.300 -0.203 0.000 1.006 6 V CB 1.272 33.040 31.823 -0.091 0.000 1.058 6 V HN -0.263 nan 8.190 nan 0.000 0.440 7 F N 0.296 120.201 119.950 -0.075 0.000 2.335 7 F HA 0.203 4.730 4.527 -0.000 0.000 0.296 7 F C 1.982 177.529 175.800 -0.423 0.000 1.091 7 F CA 1.827 59.688 58.000 -0.231 0.000 1.399 7 F CB -0.535 38.324 39.000 -0.236 0.000 1.067 7 F HN 0.743 nan 8.300 nan 0.000 0.520 8 H N -2.200 116.915 119.070 0.076 0.000 2.545 8 H HA 0.257 4.813 4.556 -0.000 0.000 0.251 8 H C 2.006 177.318 175.328 -0.027 0.000 0.934 8 H CA 0.307 56.357 56.048 0.004 0.000 1.116 8 H CB -0.092 29.623 29.762 -0.078 0.000 1.439 8 H HN -0.054 nan 8.280 nan 0.000 0.445 9 L N 0.014 121.247 121.223 0.017 0.000 2.217 9 L HA 0.082 4.422 4.340 -0.000 0.000 0.211 9 L C 1.100 178.065 176.870 0.158 0.000 1.107 9 L CA 0.952 55.819 54.840 0.046 0.000 0.783 9 L CB -0.339 41.704 42.059 -0.027 0.000 0.919 9 L HN 0.601 nan 8.230 nan 0.000 0.442 10 G N 0.993 109.834 108.800 0.067 0.000 2.225 10 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 10 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 10 G C -0.230 174.721 174.900 0.085 0.000 1.060 10 G CA 0.023 45.163 45.100 0.068 0.000 0.833 10 G HN 0.240 nan 8.290 nan 0.000 0.498 11 L N 0.002 121.247 121.223 0.037 0.000 2.341 11 L HA 0.841 5.181 4.340 -0.000 0.000 0.267 11 L C 0.802 177.668 176.870 -0.007 0.000 1.009 11 L CA -0.625 54.228 54.840 0.021 0.000 0.819 11 L CB 2.323 44.397 42.059 0.024 0.000 1.323 11 L HN 0.325 nan 8.230 nan 0.000 0.425 12 T N -3.040 111.508 114.554 -0.010 0.000 2.952 12 T HA 0.326 4.676 4.350 -0.000 0.000 0.286 12 T C 0.657 175.345 174.700 -0.020 0.000 1.024 12 T CA -0.832 61.256 62.100 -0.020 0.000 1.029 12 T CB 1.972 70.829 68.868 -0.019 0.000 1.094 12 T HN 0.529 nan 8.240 nan 0.000 0.515 13 K N 0.335 120.721 120.400 -0.024 0.000 2.211 13 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 13 K C 2.103 178.692 176.600 -0.019 0.000 1.047 13 K CA 1.205 57.479 56.287 -0.022 0.000 0.935 13 K CB -0.161 32.325 32.500 -0.023 0.000 0.728 13 K HN 0.491 nan 8.250 nan 0.000 0.452 14 N N 0.924 119.612 118.700 -0.019 0.000 2.142 14 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 14 N C 0.935 176.433 175.510 -0.019 0.000 1.023 14 N CA 1.241 54.280 53.050 -0.018 0.000 0.852 14 N CB -0.148 38.328 38.487 -0.018 0.000 0.998 14 N HN 0.252 nan 8.380 nan 0.000 0.424 15 D N 1.058 121.447 120.400 -0.019 0.000 2.221 15 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 15 D C 1.994 178.283 176.300 -0.019 0.000 0.982 15 D CA 0.366 54.353 54.000 -0.021 0.000 0.857 15 D CB -0.011 40.778 40.800 -0.018 0.000 0.934 15 D HN 0.295 nan 8.370 nan 0.000 0.475 16 L N -0.199 121.015 121.223 -0.016 0.000 2.156 16 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 16 L C 0.758 177.617 176.870 -0.018 0.000 1.095 16 L CA 0.674 55.504 54.840 -0.017 0.000 0.770 16 L CB -0.313 41.734 42.059 -0.020 0.000 0.914 16 L HN 0.087 nan 8.230 nan 0.000 0.439 17 Q N -0.558 119.231 119.800 -0.018 0.000 2.487 17 Q HA -0.241 4.099 4.340 -0.000 0.000 0.279 17 Q C 0.874 176.864 176.000 -0.018 0.000 1.228 17 Q CA 0.375 56.167 55.803 -0.017 0.000 0.873 17 Q CB -1.859 26.869 28.738 -0.016 0.000 1.260 17 Q HN 0.750 nan 8.270 nan 0.000 0.471 18 G N -1.813 106.974 108.800 -0.021 0.000 2.132 18 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.234 18 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.234 18 G C 0.217 175.099 174.900 -0.029 0.000 0.989 18 G CA 0.248 45.334 45.100 -0.022 0.000 0.676 18 G HN 1.056 nan 8.290 nan 0.000 0.522 19 A N -0.039 122.761 122.820 -0.034 0.000 2.462 19 A HA 0.673 4.993 4.320 -0.000 0.000 0.243 19 A C 1.447 178.990 177.584 -0.068 0.000 1.076 19 A CA 1.539 53.548 52.037 -0.047 0.000 0.773 19 A CB 0.343 19.317 19.000 -0.044 0.000 1.010 19 A HN 1.401 nan 8.150 nan 0.000 0.493 20 T N 0.342 114.845 114.554 -0.084 0.000 2.958 20 T HA 0.312 4.662 4.350 -0.000 0.000 0.256 20 T C 0.251 174.843 174.700 -0.180 0.000 0.983 20 T CA 0.008 62.042 62.100 -0.111 0.000 0.924 20 T CB -0.267 68.557 68.868 -0.074 0.000 1.136 20 T HN 0.403 nan 8.240 nan 0.000 0.506 21 L N 1.900 123.027 121.223 -0.160 0.000 2.329 21 L HA 0.818 5.158 4.340 -0.000 0.000 0.279 21 L C -1.138 175.612 176.870 -0.199 0.000 1.014 21 L CA -0.817 53.907 54.840 -0.192 0.000 0.814 21 L CB 1.603 43.595 42.059 -0.111 0.000 1.257 21 L HN 0.278 nan 8.230 nan 0.000 0.424 22 A N 5.636 128.293 122.820 -0.271 0.000 2.374 22 A HA 0.671 4.991 4.320 -0.000 0.000 0.305 22 A C -0.999 176.553 177.584 -0.054 0.000 1.053 22 A CA -0.506 51.435 52.037 -0.161 0.000 0.726 22 A CB 0.961 19.840 19.000 -0.202 0.000 1.229 22 A HN 0.631 nan 8.150 nan 0.000 0.431 23 I N 2.455 123.026 120.570 0.002 0.000 2.371 23 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 23 I C -0.041 176.120 176.117 0.073 0.000 1.028 23 I CA -0.373 60.947 61.300 0.034 0.000 1.345 23 I CB 1.648 39.658 38.000 0.016 0.000 1.407 23 I HN 0.435 nan 8.210 nan 0.000 0.501 24 V N 5.838 125.810 119.914 0.097 0.000 2.276 24 V HA 0.509 4.629 4.120 -0.000 0.000 0.268 24 V C -2.509 173.632 176.094 0.078 0.000 1.032 24 V CA -1.850 60.521 62.300 0.119 0.000 0.810 24 V CB 0.267 32.201 31.823 0.185 0.000 1.060 24 V HN 0.463 nan 8.190 nan 0.000 0.446 25 P HA 0.350 nan 4.420 nan 0.000 0.276 25 P C 0.885 178.207 177.300 0.037 0.000 1.261 25 P CA 0.178 63.299 63.100 0.034 0.000 0.800 25 P CB 1.920 33.628 31.700 0.013 0.000 1.066 26 G N -0.525 108.286 108.800 0.017 0.000 2.459 26 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.213 26 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.213 26 G C 0.241 175.133 174.900 -0.013 0.000 1.155 26 G CA 0.349 45.453 45.100 0.006 0.000 0.811 26 G HN 0.482 nan 8.290 nan 0.000 0.534 27 D N 0.664 121.053 120.400 -0.018 0.000 2.325 27 D HA 0.278 4.918 4.640 -0.000 0.000 0.251 27 D C -1.407 174.877 176.300 -0.027 0.000 1.196 27 D CA -2.322 51.659 54.000 -0.032 0.000 0.866 27 D CB 1.895 42.674 40.800 -0.035 0.000 1.101 27 D HN -0.036 nan 8.370 nan 0.000 0.476 28 P HA -0.080 nan 4.420 nan 0.000 0.221 28 P C 0.407 177.690 177.300 -0.029 0.000 1.145 28 P CA 0.761 63.853 63.100 -0.014 0.000 0.795 28 P CB 0.398 32.087 31.700 -0.019 0.000 0.775 29 D N -1.574 118.800 120.400 -0.044 0.000 2.277 29 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 29 D C 1.933 178.177 176.300 -0.094 0.000 0.962 29 D CA 0.599 54.561 54.000 -0.063 0.000 0.865 29 D CB -0.373 40.396 40.800 -0.052 0.000 0.939 29 D HN 0.087 nan 8.370 nan 0.000 0.510 30 R N 0.228 120.680 120.500 -0.080 0.000 2.236 30 R HA -0.016 4.324 4.340 -0.000 0.000 0.208 30 R C 1.704 177.925 176.300 -0.131 0.000 1.036 30 R CA 0.259 56.305 56.100 -0.089 0.000 1.001 30 R CB 0.176 30.444 30.300 -0.053 0.000 0.896 30 R HN 0.043 nan 8.270 nan 0.000 0.464 31 V N 0.725 120.552 119.914 -0.144 0.000 2.407 31 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 31 V C 2.146 177.951 176.094 -0.481 0.000 1.055 31 V CA 1.722 63.903 62.300 -0.198 0.000 1.049 31 V CB -0.424 31.346 31.823 -0.088 0.000 0.662 31 V HN 0.366 nan 8.190 nan 0.000 0.455 32 E N -0.002 119.835 120.200 -0.605 0.000 2.204 32 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 32 E C 2.244 178.529 176.600 -0.525 0.000 0.989 32 E CA 1.038 56.913 56.400 -0.875 0.000 0.824 32 E CB 0.062 29.402 29.700 -0.599 0.000 0.756 32 E HN 0.577 nan 8.360 nan 0.000 0.477 33 K N -0.026 120.189 120.400 -0.309 0.000 2.076 33 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 33 K C 2.074 178.582 176.600 -0.154 0.000 1.051 33 K CA 0.693 56.866 56.287 -0.190 0.000 0.949 33 K CB 0.099 32.524 32.500 -0.125 0.000 0.726 33 K HN 0.062 nan 8.250 nan 0.000 0.443 34 I N 0.625 121.107 120.570 -0.147 0.000 2.286 34 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 34 I C 2.297 178.368 176.117 -0.078 0.000 1.104 34 I CA 0.971 62.217 61.300 -0.090 0.000 1.397 34 I CB -0.230 37.733 38.000 -0.062 0.000 1.072 34 I HN 0.100 nan 8.210 nan 0.000 0.417 35 A N 0.703 123.452 122.820 -0.118 0.000 2.015 35 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 35 A C 2.473 180.048 177.584 -0.014 0.000 1.163 35 A CA 1.559 53.580 52.037 -0.027 0.000 0.646 35 A CB -0.661 18.362 19.000 0.039 0.000 0.806 35 A HN 0.415 nan 8.150 nan 0.000 0.448 36 A N -0.821 121.942 122.820 -0.096 0.000 2.066 36 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 36 A C 1.845 179.417 177.584 -0.021 0.000 1.157 36 A CA 1.030 53.036 52.037 -0.050 0.000 0.670 36 A CB -0.290 18.654 19.000 -0.093 0.000 0.804 36 A HN 0.369 nan 8.150 nan 0.000 0.453 37 L N -0.967 120.239 121.223 -0.028 0.000 2.291 37 L HA 0.139 4.479 4.340 -0.000 0.000 0.214 37 L C 1.006 177.875 176.870 -0.002 0.000 1.120 37 L CA 1.099 55.929 54.840 -0.016 0.000 0.799 37 L CB -0.986 41.059 42.059 -0.023 0.000 0.925 37 L HN 0.441 nan 8.230 nan 0.000 0.446 38 M N -1.131 118.475 119.600 0.009 0.000 2.706 38 M HA 0.221 4.701 4.480 -0.000 0.000 0.304 38 M C -0.108 176.211 176.300 0.033 0.000 1.217 38 M CA -0.682 54.630 55.300 0.020 0.000 0.922 38 M CB 1.250 33.864 32.600 0.024 0.000 1.637 38 M HN -0.107 nan 8.290 nan 0.000 0.492 39 D N 1.760 122.177 120.400 0.029 0.000 2.341 39 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 39 D C -0.427 175.900 176.300 0.046 0.000 1.106 39 D CA 0.199 54.218 54.000 0.032 0.000 0.905 39 D CB 0.657 41.469 40.800 0.021 0.000 1.202 39 D HN 0.452 nan 8.370 nan 0.000 0.426 40 K N 0.580 121.010 120.400 0.049 0.000 4.387 40 K HA -0.134 4.186 4.320 -0.000 0.000 0.290 40 K C -2.495 174.156 176.600 0.085 0.000 0.936 40 K CA -0.002 56.317 56.287 0.053 0.000 0.890 40 K CB -0.830 31.688 32.500 0.030 0.000 1.617 40 K HN 0.338 nan 8.250 nan 0.000 0.437 41 P HA 0.398 nan 4.420 nan 0.000 0.288 41 P C -0.814 176.595 177.300 0.181 0.000 1.267 41 P CA -0.528 62.742 63.100 0.282 0.000 0.815 41 P CB 1.899 33.848 31.700 0.415 0.000 0.989 42 V N 2.537 122.427 119.914 -0.040 0.000 2.932 42 V HA 0.304 4.424 4.120 -0.000 0.000 0.307 42 V C -0.650 174.732 176.094 -1.187 0.000 1.147 42 V CA -0.995 60.991 62.300 -0.524 0.000 0.951 42 V CB 2.492 34.159 31.823 -0.260 0.000 1.031 42 V HN 0.490 nan 8.190 nan 0.000 0.426 43 K N 4.750 124.214 120.400 -1.560 0.000 2.297 43 K HA 0.408 4.728 4.320 -0.000 0.000 0.286 43 K C 0.130 176.352 176.600 -0.631 0.000 1.053 43 K CA -0.270 55.128 56.287 -1.481 0.000 0.940 43 K CB 1.057 32.997 32.500 -0.934 0.000 1.019 43 K HN 0.708 nan 8.250 nan 0.000 0.475 44 L N 2.694 123.658 121.223 -0.432 0.000 2.262 44 L HA 0.285 4.625 4.340 -0.000 0.000 0.197 44 L C 0.483 177.287 176.870 -0.109 0.000 1.073 44 L CA 0.188 54.910 54.840 -0.195 0.000 0.800 44 L CB 0.255 42.252 42.059 -0.103 0.000 0.987 44 L HN 0.672 nan 8.230 nan 0.000 0.470 45 A N -1.116 121.665 122.820 -0.065 0.000 2.589 45 A HA 0.620 4.940 4.320 -0.000 0.000 0.296 45 A C -1.109 176.452 177.584 -0.039 0.000 1.062 45 A CA -0.287 51.726 52.037 -0.039 0.000 0.686 45 A CB 1.756 20.816 19.000 0.099 0.000 1.282 45 A HN -0.129 nan 8.150 nan 0.000 0.404 46 S N 0.723 116.296 115.700 -0.211 0.000 2.745 46 S HA 0.644 5.114 4.470 -0.000 0.000 0.283 46 S C -1.456 172.942 174.600 -0.337 0.000 1.170 46 S CA -0.262 57.856 58.200 -0.137 0.000 1.119 46 S CB -0.015 63.149 63.200 -0.060 0.000 1.035 46 S HN 0.730 nan 8.310 nan 0.000 0.483 47 H N 2.877 122.046 119.070 0.164 0.000 2.689 47 H HA 0.600 5.156 4.556 -0.000 0.000 0.346 47 H C 0.510 175.964 175.328 0.209 0.000 1.037 47 H CA -0.770 55.383 56.048 0.176 0.000 1.234 47 H CB 1.194 31.072 29.762 0.194 0.000 1.572 47 H HN 0.694 nan 8.280 nan 0.000 0.524 48 R N 0.809 121.446 120.500 0.228 0.000 3.934 48 R HA -0.240 4.100 4.340 -0.000 0.000 0.384 48 R C 0.892 177.154 176.300 -0.063 0.000 0.241 48 R CA 1.820 57.971 56.100 0.086 0.000 1.241 48 R CB -0.763 29.613 30.300 0.127 0.000 0.999 48 R HN 0.827 nan 8.270 nan 0.000 0.562 49 E N 1.955 121.956 120.200 -0.332 0.000 2.463 49 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 49 E C -0.184 176.154 176.600 -0.436 0.000 1.041 49 E CA 0.405 56.554 56.400 -0.418 0.000 0.879 49 E CB 0.205 29.597 29.700 -0.512 0.000 0.997 49 E HN 0.325 nan 8.360 nan 0.000 0.478 50 F N 1.703 121.710 119.950 0.095 0.000 2.361 50 F HA 0.338 4.865 4.527 -0.000 0.000 0.364 50 F C 0.144 176.010 175.800 0.111 0.000 1.120 50 F CA -0.695 57.370 58.000 0.108 0.000 1.102 50 F CB 1.686 40.767 39.000 0.136 0.000 1.183 50 F HN -0.312 nan 8.300 nan 0.000 0.476 51 T N 1.921 116.625 114.554 0.251 0.000 2.792 51 T HA 0.464 4.814 4.350 -0.000 0.000 0.280 51 T C -0.209 174.656 174.700 0.274 0.000 0.990 51 T CA -0.678 61.559 62.100 0.230 0.000 0.960 51 T CB 1.401 70.385 68.868 0.194 0.000 0.939 51 T HN 0.412 nan 8.240 nan 0.000 0.439 52 T N 3.053 117.766 114.554 0.266 0.000 2.807 52 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 52 T C -1.195 173.673 174.700 0.279 0.000 0.993 52 T CA -0.626 61.621 62.100 0.245 0.000 0.970 52 T CB 0.837 69.796 68.868 0.150 0.000 0.950 52 T HN 0.485 nan 8.240 nan 0.000 0.441 53 W N 1.962 123.280 121.300 0.031 0.000 2.785 53 W HA 0.561 5.221 4.660 -0.000 0.000 0.333 53 W C 0.024 176.549 176.519 0.010 0.000 1.062 53 W CA -1.001 56.355 57.345 0.017 0.000 1.233 53 W CB 1.395 30.864 29.460 0.014 0.000 1.413 53 W HN 0.380 nan 8.180 nan 0.000 0.489 54 R N 2.415 122.990 120.500 0.125 0.000 2.346 54 R HA 0.833 5.173 4.340 -0.000 0.000 0.311 54 R C -0.538 175.829 176.300 0.112 0.000 0.983 54 R CA -0.189 55.959 56.100 0.079 0.000 0.880 54 R CB 0.968 31.269 30.300 0.003 0.000 1.100 54 R HN 0.615 nan 8.270 nan 0.000 0.453 55 A N 3.135 126.011 122.820 0.094 0.000 2.530 55 A HA 0.478 4.798 4.320 -0.000 0.000 0.288 55 A C -1.429 176.181 177.584 0.044 0.000 1.172 55 A CA -0.699 51.390 52.037 0.086 0.000 0.733 55 A CB 1.830 20.890 19.000 0.101 0.000 1.320 55 A HN 0.742 nan 8.150 nan 0.000 0.419 56 E N -0.211 120.011 120.200 0.036 0.000 2.210 56 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 56 E C -2.192 174.416 176.600 0.014 0.000 0.883 56 E CA -0.594 55.817 56.400 0.019 0.000 0.761 56 E CB 1.770 31.480 29.700 0.015 0.000 1.156 56 E HN 0.441 nan 8.360 nan 0.000 0.412 57 L N 4.758 125.983 121.223 0.005 0.000 2.406 57 L HA 0.310 4.650 4.340 -0.000 0.000 0.270 57 L C -0.823 176.045 176.870 -0.004 0.000 0.982 57 L CA 0.005 54.845 54.840 0.000 0.000 0.843 57 L CB 1.191 43.247 42.059 -0.004 0.000 1.225 57 L HN 0.690 nan 8.230 nan 0.000 0.412 58 D N 4.274 124.672 120.400 -0.003 0.000 2.811 58 D HA -0.227 4.413 4.640 -0.000 0.000 0.231 58 D C 1.001 177.299 176.300 -0.004 0.000 1.157 58 D CA 1.215 55.212 54.000 -0.004 0.000 0.716 58 D CB -0.867 39.929 40.800 -0.006 0.000 1.077 58 D HN 1.220 nan 8.370 nan 0.000 0.428 59 G N -0.445 108.354 108.800 -0.002 0.000 2.159 59 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.256 59 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.256 59 G C 0.115 175.013 174.900 -0.004 0.000 0.977 59 G CA 0.553 45.652 45.100 -0.002 0.000 0.652 59 G HN 0.353 nan 8.290 nan 0.000 0.531 60 K N 1.052 121.449 120.400 -0.006 0.000 2.323 60 K HA 0.427 4.747 4.320 -0.000 0.000 0.259 60 K C -2.764 173.831 176.600 -0.009 0.000 0.947 60 K CA -1.919 54.362 56.287 -0.009 0.000 0.819 60 K CB 3.015 35.507 32.500 -0.013 0.000 1.109 60 K HN 0.061 nan 8.250 nan 0.000 0.429 61 P HA 0.085 nan 4.420 nan 0.000 0.271 61 P C -0.459 176.833 177.300 -0.013 0.000 1.226 61 P CA -0.233 62.863 63.100 -0.008 0.000 0.765 61 P CB 0.696 32.389 31.700 -0.011 0.000 0.835 62 V N 5.322 125.234 119.914 -0.003 0.000 2.604 62 V HA 0.371 4.491 4.120 -0.000 0.000 0.305 62 V C 0.378 176.478 176.094 0.011 0.000 1.043 62 V CA -0.831 61.464 62.300 -0.009 0.000 0.888 62 V CB 2.356 34.175 31.823 -0.006 0.000 0.995 62 V HN 0.412 nan 8.190 nan 0.000 0.429 63 I N 4.135 124.704 120.570 -0.002 0.000 2.392 63 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 63 I C -0.287 175.859 176.117 0.049 0.000 0.985 63 I CA -0.436 60.881 61.300 0.029 0.000 1.221 63 I CB 1.970 39.973 38.000 0.004 0.000 1.366 63 I HN 0.303 nan 8.210 nan 0.000 0.467 64 V N 5.507 125.483 119.914 0.104 0.000 2.409 64 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 64 V C -0.352 175.831 176.094 0.148 0.000 1.020 64 V CA -0.522 61.843 62.300 0.108 0.000 0.848 64 V CB 1.918 33.799 31.823 0.096 0.000 0.990 64 V HN 0.880 nan 8.190 nan 0.000 0.430 65 C N 5.017 124.399 119.300 0.137 0.000 2.481 65 C HA 0.688 5.148 4.460 -0.000 0.000 0.324 65 C C 0.547 175.642 174.990 0.176 0.000 1.170 65 C CA -0.400 58.722 59.018 0.173 0.000 1.361 65 C CB 1.113 28.957 27.740 0.172 0.000 1.977 65 C HN 1.049 nan 8.230 nan 0.000 0.459 66 S N 3.588 119.400 115.700 0.187 0.000 2.549 66 S HA 0.293 4.763 4.470 -0.000 0.000 0.279 66 S C 1.013 175.754 174.600 0.236 0.000 1.321 66 S CA 0.408 58.700 58.200 0.154 0.000 1.054 66 S CB 1.310 64.565 63.200 0.092 0.000 0.899 66 S HN 0.994 nan 8.310 nan 0.000 0.497 67 T N 0.341 114.993 114.554 0.164 0.000 2.976 67 T HA 0.500 4.850 4.350 -0.000 0.000 0.257 67 T C 1.250 175.996 174.700 0.078 0.000 1.051 67 T CA 0.314 62.532 62.100 0.197 0.000 1.141 67 T CB -1.084 67.854 68.868 0.117 0.000 0.881 67 T HN 1.981 nan 8.240 nan 0.000 0.461 68 G N 1.154 109.947 108.800 -0.012 0.000 2.710 68 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.668 68 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.668 68 G C -0.720 174.157 174.900 -0.039 0.000 1.320 68 G CA -0.632 44.419 45.100 -0.082 0.000 0.860 68 G HN 0.628 nan 8.290 nan 0.000 0.538 69 I N 2.214 122.753 120.570 -0.052 0.000 2.471 69 I HA 0.490 4.660 4.170 -0.000 0.000 0.286 69 I C 1.192 177.298 176.117 -0.018 0.000 1.079 69 I CA 1.516 62.798 61.300 -0.031 0.000 1.398 69 I CB 0.524 38.497 38.000 -0.044 0.000 1.403 69 I HN 2.045 nan 8.210 nan 0.000 0.530 70 G N 4.024 112.823 108.800 -0.003 0.000 2.662 70 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 70 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 70 G C 0.519 175.422 174.900 0.004 0.000 1.271 70 G CA -0.468 44.633 45.100 0.001 0.000 0.816 70 G HN 0.900 nan 8.290 nan 0.000 0.608 71 G N 0.186 108.986 108.800 0.001 0.000 2.421 71 G HA2 0.107 4.067 3.960 -0.000 0.000 0.216 71 G HA3 0.107 4.067 3.960 -0.000 0.000 0.216 71 G C 0.163 175.067 174.900 0.008 0.000 1.171 71 G CA 2.062 47.161 45.100 -0.001 0.000 0.775 71 G HN 0.697 nan 8.290 nan 0.000 0.543 72 P HA -0.156 nan 4.420 nan 0.000 0.215 72 P C 2.397 179.726 177.300 0.049 0.000 1.163 72 P CA 2.532 65.636 63.100 0.006 0.000 0.894 72 P CB -0.242 31.456 31.700 -0.004 0.000 0.791 73 S N -2.583 113.161 115.700 0.073 0.000 2.461 73 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 73 S C 1.848 176.590 174.600 0.237 0.000 1.005 73 S CA 1.364 59.679 58.200 0.191 0.000 0.942 73 S CB -1.729 61.527 63.200 0.094 0.000 0.776 73 S HN 0.095 nan 8.310 nan 0.000 0.514 74 T N 3.071 117.692 114.554 0.111 0.000 2.821 74 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 74 T C 2.317 177.017 174.700 -0.000 0.000 1.046 74 T CA 1.644 63.780 62.100 0.060 0.000 1.139 74 T CB -0.606 68.265 68.868 0.005 0.000 0.871 74 T HN 0.765 nan 8.240 nan 0.000 0.454 75 S N 1.323 117.034 115.700 0.017 0.000 2.383 75 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 75 S C 2.075 176.695 174.600 0.034 0.000 1.026 75 S CA 0.716 58.939 58.200 0.038 0.000 0.981 75 S CB -0.722 62.590 63.200 0.188 0.000 0.818 75 S HN 0.497 nan 8.310 nan 0.000 0.472 76 I N 2.053 122.630 120.570 0.011 0.000 2.202 76 I HA -0.081 4.089 4.170 -0.000 0.000 0.242 76 I C 3.110 179.127 176.117 -0.166 0.000 1.091 76 I CA 1.109 62.352 61.300 -0.094 0.000 1.368 76 I CB -0.654 37.225 38.000 -0.202 0.000 1.058 76 I HN 0.441 nan 8.210 nan 0.000 0.410 77 A N 0.379 123.116 122.820 -0.137 0.000 1.877 77 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 77 A C 2.417 179.983 177.584 -0.029 0.000 1.186 77 A CA 1.689 53.649 52.037 -0.128 0.000 0.620 77 A CB -0.954 18.103 19.000 0.095 0.000 0.822 77 A HN 0.224 nan 8.150 nan 0.000 0.443 78 V N 0.289 120.151 119.914 -0.088 0.000 2.295 78 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 78 V C 2.645 178.665 176.094 -0.123 0.000 1.049 78 V CA 2.464 64.609 62.300 -0.257 0.000 1.024 78 V CB -0.759 30.696 31.823 -0.614 0.000 0.648 78 V HN 0.782 nan 8.190 nan 0.000 0.447 79 E N 0.928 121.077 120.200 -0.085 0.000 2.058 79 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 79 E C 2.070 178.688 176.600 0.030 0.000 0.997 79 E CA 2.043 58.442 56.400 -0.002 0.000 0.801 79 E CB -0.327 29.406 29.700 0.055 0.000 0.746 79 E HN 0.661 nan 8.360 nan 0.000 0.450 80 E N -0.335 119.869 120.200 0.007 0.000 2.152 80 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 80 E C 2.186 178.803 176.600 0.029 0.000 0.983 80 E CA 0.763 57.163 56.400 -0.001 0.000 0.818 80 E CB -0.066 29.610 29.700 -0.040 0.000 0.758 80 E HN 0.305 nan 8.360 nan 0.000 0.467 81 L N 0.368 121.643 121.223 0.087 0.000 2.093 81 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 81 L C 2.505 179.464 176.870 0.150 0.000 1.085 81 L CA 0.909 55.831 54.840 0.136 0.000 0.755 81 L CB -0.318 41.900 42.059 0.265 0.000 0.904 81 L HN 0.148 nan 8.230 nan 0.000 0.435 82 A N -0.772 122.188 122.820 0.233 0.000 1.933 82 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 82 A C 2.194 179.827 177.584 0.082 0.000 1.175 82 A CA 1.471 53.625 52.037 0.195 0.000 0.628 82 A CB -0.406 18.712 19.000 0.196 0.000 0.814 82 A HN 0.464 nan 8.150 nan 0.000 0.444 83 Q N -0.721 119.109 119.800 0.050 0.000 2.119 83 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 83 Q C 1.811 177.809 176.000 -0.002 0.000 0.972 83 Q CA 1.288 57.098 55.803 0.010 0.000 0.847 83 Q CB -0.218 28.508 28.738 -0.019 0.000 0.903 83 Q HN 0.711 nan 8.270 nan 0.000 0.433 84 L N -1.804 119.420 121.223 0.002 0.000 2.418 84 L HA 0.096 4.436 4.340 -0.000 0.000 0.218 84 L C 1.250 178.114 176.870 -0.011 0.000 1.125 84 L CA 0.724 55.558 54.840 -0.009 0.000 0.835 84 L CB 0.290 42.344 42.059 -0.008 0.000 0.953 84 L HN 0.391 nan 8.230 nan 0.000 0.454 85 G N -0.638 108.160 108.800 -0.004 0.000 2.234 85 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.153 85 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.153 85 G C 0.087 174.962 174.900 -0.042 0.000 1.013 85 G CA -0.793 44.297 45.100 -0.016 0.000 0.712 85 G HN 0.015 nan 8.290 nan 0.000 0.491 86 I N 1.297 121.831 120.570 -0.059 0.000 2.441 86 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 86 I C 1.189 177.209 176.117 -0.161 0.000 1.049 86 I CA -0.080 61.098 61.300 -0.203 0.000 1.381 86 I CB 1.139 38.908 38.000 -0.384 0.000 1.409 86 I HN 0.065 nan 8.210 nan 0.000 0.523 87 R N 2.948 123.330 120.500 -0.197 0.000 2.369 87 R HA 0.189 4.529 4.340 -0.000 0.000 0.210 87 R C -0.076 176.188 176.300 -0.060 0.000 0.881 87 R CA 0.313 56.384 56.100 -0.049 0.000 1.031 87 R CB 0.509 30.797 30.300 -0.019 0.000 1.184 87 R HN 0.518 nan 8.270 nan 0.000 0.581 88 T N 1.417 115.810 114.554 -0.268 0.000 2.824 88 T HA 0.586 4.936 4.350 -0.000 0.000 0.282 88 T C -0.965 173.496 174.700 -0.397 0.000 0.993 88 T CA -0.292 61.707 62.100 -0.169 0.000 0.967 88 T CB 1.263 70.074 68.868 -0.096 0.000 0.960 88 T HN -0.170 nan 8.240 nan 0.000 0.441 89 F N 2.401 122.346 119.950 -0.008 0.000 2.493 89 F HA 0.597 5.124 4.527 -0.000 0.000 0.329 89 F C -0.317 175.477 175.800 -0.009 0.000 1.126 89 F CA -1.063 56.932 58.000 -0.009 0.000 0.937 89 F CB 1.421 40.411 39.000 -0.016 0.000 1.146 89 F HN 0.220 nan 8.300 nan 0.000 0.442 90 L N 4.200 125.503 121.223 0.133 0.000 2.342 90 L HA 0.511 4.851 4.340 -0.000 0.000 0.276 90 L C -0.183 176.732 176.870 0.075 0.000 0.997 90 L CA -0.599 54.286 54.840 0.076 0.000 0.838 90 L CB 1.793 43.867 42.059 0.025 0.000 1.224 90 L HN 0.575 nan 8.230 nan 0.000 0.416 91 R N 4.146 124.684 120.500 0.064 0.000 2.254 91 R HA 0.486 4.826 4.340 -0.000 0.000 0.318 91 R C -0.950 175.365 176.300 0.024 0.000 1.031 91 R CA -0.435 55.694 56.100 0.048 0.000 0.905 91 R CB 1.236 31.559 30.300 0.037 0.000 1.050 91 R HN 0.490 nan 8.270 nan 0.000 0.456 92 I N 4.254 124.836 120.570 0.020 0.000 2.389 92 I HA 0.534 4.704 4.170 -0.000 0.000 0.288 92 I C -0.715 175.408 176.117 0.009 0.000 0.999 92 I CA -0.038 61.266 61.300 0.007 0.000 1.129 92 I CB 1.378 39.376 38.000 -0.003 0.000 1.288 92 I HN 0.832 nan 8.210 nan 0.000 0.444 93 G N 4.791 113.597 108.800 0.009 0.000 2.949 93 G HA2 0.669 4.629 3.960 -0.000 0.000 0.285 93 G HA3 0.669 4.629 3.960 -0.000 0.000 0.285 93 G C -0.898 174.012 174.900 0.017 0.000 1.395 93 G CA -0.404 44.703 45.100 0.013 0.000 0.901 93 G HN 0.603 nan 8.290 nan 0.000 0.519 94 T N -2.770 111.798 114.554 0.023 0.000 2.945 94 T HA 0.748 5.098 4.350 -0.000 0.000 0.286 94 T C -0.281 174.446 174.700 0.044 0.000 1.025 94 T CA -0.627 61.493 62.100 0.033 0.000 1.039 94 T CB 2.016 70.905 68.868 0.034 0.000 1.068 94 T HN 0.856 nan 8.240 nan 0.000 0.497 95 T N -0.596 113.985 114.554 0.046 0.000 2.853 95 T HA 0.633 4.983 4.350 -0.000 0.000 0.311 95 T C -0.679 174.047 174.700 0.043 0.000 1.307 95 T CA -0.462 61.665 62.100 0.046 0.000 1.019 95 T CB 1.323 70.207 68.868 0.026 0.000 1.264 95 T HN 1.152 nan 8.240 nan 0.000 0.497 96 G N 1.675 110.502 108.800 0.045 0.000 2.384 96 G HA2 0.651 4.611 3.960 -0.000 0.000 0.316 96 G HA3 0.651 4.611 3.960 -0.000 0.000 0.316 96 G C -0.013 174.899 174.900 0.020 0.000 1.160 96 G CA -0.201 44.920 45.100 0.035 0.000 0.936 96 G HN 0.976 nan 8.290 nan 0.000 0.455 97 A N 2.160 124.971 122.820 -0.016 0.000 2.371 97 A HA 0.571 4.891 4.320 -0.000 0.000 0.257 97 A C 1.029 178.574 177.584 -0.065 0.000 1.089 97 A CA -0.448 51.547 52.037 -0.070 0.000 0.794 97 A CB 0.296 19.235 19.000 -0.103 0.000 1.029 97 A HN 1.258 nan 8.150 nan 0.000 0.488 98 I N -2.116 118.388 120.570 -0.111 0.000 4.240 98 I HA 0.245 4.415 4.170 -0.000 0.000 0.331 98 I C -0.082 175.980 176.117 -0.090 0.000 1.381 98 I CA -0.316 60.940 61.300 -0.075 0.000 1.136 98 I CB 0.211 38.157 38.000 -0.090 0.000 1.137 98 I HN 0.322 nan 8.210 nan 0.000 0.411 99 Q N 2.087 121.783 119.800 -0.174 0.000 2.256 99 Q HA 0.376 4.716 4.340 -0.000 0.000 0.257 99 Q C -1.925 173.926 176.000 -0.249 0.000 0.936 99 Q CA -1.906 53.764 55.803 -0.222 0.000 0.903 99 Q CB 1.882 30.369 28.738 -0.418 0.000 1.263 99 Q HN -0.013 nan 8.270 nan 0.000 0.440 100 P HA -0.142 nan 4.420 nan 0.000 0.220 100 P C 0.659 177.928 177.300 -0.052 0.000 1.148 100 P CA 1.417 64.488 63.100 -0.048 0.000 0.803 100 P CB 0.120 31.836 31.700 0.026 0.000 0.782 101 H N -2.359 116.676 119.070 -0.058 0.000 2.548 101 H HA 0.206 4.762 4.556 0.000 0.000 0.268 101 H C 0.565 175.838 175.328 -0.092 0.000 0.975 101 H CA -0.142 55.875 56.048 -0.051 0.000 1.195 101 H CB -0.950 28.788 29.762 -0.040 0.000 1.397 101 H HN 0.051 nan 8.280 nan 0.000 0.572 102 I N 2.624 122.871 120.570 -0.538 0.000 2.325 102 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 102 I C -0.277 175.761 176.117 -0.130 0.000 1.019 102 I CA -0.571 60.487 61.300 -0.403 0.000 1.302 102 I CB 0.705 38.355 38.000 -0.583 0.000 1.401 102 I HN 0.298 nan 8.210 nan 0.000 0.485 103 N N 4.972 123.674 118.700 0.004 0.000 2.482 103 N HA 0.345 5.085 4.740 -0.000 0.000 0.279 103 N C -0.519 175.008 175.510 0.027 0.000 1.182 103 N CA -0.623 52.439 53.050 0.019 0.000 0.969 103 N CB 1.745 40.259 38.487 0.044 0.000 1.201 103 N HN 0.153 nan 8.380 nan 0.000 0.523 104 V N 0.695 120.620 119.914 0.019 0.000 2.529 104 V HA 0.285 4.405 4.120 -0.000 0.000 0.292 104 V C 1.448 177.559 176.094 0.028 0.000 1.028 104 V CA 1.304 63.618 62.300 0.022 0.000 1.074 104 V CB 0.119 31.951 31.823 0.015 0.000 0.958 104 V HN 1.055 nan 8.190 nan 0.000 0.481 105 G N 3.861 112.686 108.800 0.042 0.000 2.238 105 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 105 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 105 G C -0.066 174.899 174.900 0.110 0.000 0.996 105 G CA -0.082 45.047 45.100 0.047 0.000 0.632 105 G HN 0.652 nan 8.290 nan 0.000 0.503 106 D N 0.690 121.156 120.400 0.110 0.000 2.362 106 D HA 0.471 5.111 4.640 -0.000 0.000 0.242 106 D C 0.942 177.320 176.300 0.131 0.000 1.132 106 D CA 0.629 54.714 54.000 0.143 0.000 0.907 106 D CB 1.755 42.680 40.800 0.209 0.000 1.195 106 D HN 0.909 nan 8.370 nan 0.000 0.429 107 V N -0.826 119.148 119.914 0.100 0.000 2.547 107 V HA 0.627 4.747 4.120 -0.000 0.000 0.299 107 V C -0.320 175.809 176.094 0.060 0.000 1.040 107 V CA -0.890 61.440 62.300 0.049 0.000 0.913 107 V CB 1.229 33.034 31.823 -0.030 0.000 0.992 107 V HN 0.307 nan 8.190 nan 0.000 0.449 108 L N 4.480 125.732 121.223 0.049 0.000 2.356 108 L HA 0.695 5.035 4.340 -0.000 0.000 0.277 108 L C -0.667 176.215 176.870 0.021 0.000 0.996 108 L CA -0.817 54.056 54.840 0.056 0.000 0.822 108 L CB 2.070 44.159 42.059 0.050 0.000 1.256 108 L HN 0.506 nan 8.230 nan 0.000 0.413 109 V N 1.349 121.274 119.914 0.018 0.000 2.398 109 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 109 V C 0.273 176.370 176.094 0.005 0.000 1.026 109 V CA -0.420 61.880 62.300 0.000 0.000 0.868 109 V CB 1.574 33.388 31.823 -0.015 0.000 0.982 109 V HN 0.735 nan 8.190 nan 0.000 0.443 110 T N 3.473 118.026 114.554 -0.002 0.000 2.743 110 T HA 0.217 4.567 4.350 -0.000 0.000 0.293 110 T C 1.338 176.039 174.700 0.001 0.000 0.945 110 T CA 0.133 62.231 62.100 -0.004 0.000 1.030 110 T CB 1.218 70.080 68.868 -0.011 0.000 0.912 110 T HN 0.972 nan 8.240 nan 0.000 0.483 111 T N 1.028 115.585 114.554 0.005 0.000 2.851 111 T HA 0.432 4.782 4.350 -0.000 0.000 0.262 111 T C 0.785 175.492 174.700 0.011 0.000 1.043 111 T CA 0.308 62.418 62.100 0.016 0.000 1.140 111 T CB 0.139 69.022 68.868 0.026 0.000 0.872 111 T HN 0.740 nan 8.240 nan 0.000 0.446 112 A N -0.024 122.794 122.820 -0.004 0.000 2.601 112 A HA 0.686 5.006 4.320 -0.000 0.000 0.291 112 A C -1.093 176.472 177.584 -0.033 0.000 1.075 112 A CA -0.860 51.169 52.037 -0.012 0.000 0.671 112 A CB 1.335 20.326 19.000 -0.015 0.000 1.277 112 A HN 0.208 nan 8.150 nan 0.000 0.417 113 S N -0.248 115.431 115.700 -0.036 0.000 2.513 113 S HA 0.580 5.050 4.470 -0.000 0.000 0.299 113 S C -0.405 174.143 174.600 -0.087 0.000 1.087 113 S CA -0.561 57.599 58.200 -0.066 0.000 1.012 113 S CB 1.678 64.850 63.200 -0.046 0.000 1.044 113 S HN 0.885 nan 8.310 nan 0.000 0.485 114 V N 3.338 123.148 119.914 -0.173 0.000 2.479 114 V HA 0.163 4.283 4.120 -0.000 0.000 0.281 114 V C 0.623 176.635 176.094 -0.136 0.000 1.031 114 V CA 0.047 62.206 62.300 -0.235 0.000 1.038 114 V CB -0.184 31.288 31.823 -0.585 0.000 0.981 114 V HN 0.697 nan 8.190 nan 0.000 0.478 115 R N 5.349 125.824 120.500 -0.042 0.000 2.608 115 R HA 0.329 4.669 4.340 -0.000 0.000 0.277 115 R C -0.004 176.346 176.300 0.083 0.000 1.341 115 R CA -0.129 55.989 56.100 0.030 0.000 1.199 115 R CB 0.068 30.409 30.300 0.068 0.000 1.156 115 R HN 0.673 nan 8.270 nan 0.000 0.558 116 L N 2.375 123.653 121.223 0.092 0.000 2.912 116 L HA 0.163 4.503 4.340 -0.000 0.000 0.240 116 L C 0.110 177.081 176.870 0.168 0.000 1.262 116 L CA -0.297 54.672 54.840 0.215 0.000 1.058 116 L CB -0.656 41.579 42.059 0.292 0.000 1.383 116 L HN 0.502 nan 8.230 nan 0.000 0.512 117 D N -1.429 119.040 120.400 0.115 0.000 2.497 117 D HA 0.324 4.964 4.640 -0.000 0.000 0.243 117 D C 0.706 177.054 176.300 0.081 0.000 1.039 117 D CA -0.430 53.617 54.000 0.080 0.000 1.052 117 D CB 1.914 42.742 40.800 0.047 0.000 1.344 117 D HN -0.065 nan 8.370 nan 0.000 0.553 118 G N -0.899 107.928 108.800 0.046 0.000 2.673 118 G HA2 0.211 4.171 3.960 -0.000 0.000 0.208 118 G HA3 0.211 4.171 3.960 -0.000 0.000 0.208 118 G C 1.304 176.178 174.900 -0.043 0.000 1.128 118 G CA 0.594 45.718 45.100 0.039 0.000 0.805 118 G HN 0.619 nan 8.290 nan 0.000 0.526 119 A N 1.767 124.515 122.820 -0.121 0.000 1.972 119 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 119 A C 2.691 180.332 177.584 0.096 0.000 1.169 119 A CA 2.452 54.367 52.037 -0.204 0.000 0.635 119 A CB -0.717 18.241 19.000 -0.069 0.000 0.810 119 A HN 0.728 nan 8.150 nan 0.000 0.446 120 S N 0.328 116.113 115.700 0.142 0.000 2.383 120 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 120 S C 1.761 176.510 174.600 0.248 0.000 1.030 120 S CA 1.554 59.884 58.200 0.215 0.000 1.002 120 S CB -0.818 62.459 63.200 0.128 0.000 0.829 120 S HN 0.460 nan 8.310 nan 0.000 0.467 121 L N 0.818 122.166 121.223 0.209 0.000 2.265 121 L HA -0.032 4.308 4.340 -0.000 0.000 0.215 121 L C 2.391 179.372 176.870 0.184 0.000 1.117 121 L CA 1.219 56.175 54.840 0.193 0.000 0.782 121 L CB -0.780 41.390 42.059 0.186 0.000 0.914 121 L HN 0.507 nan 8.230 nan 0.000 0.441 122 H N -1.783 117.248 119.070 -0.065 0.000 2.556 122 H HA 0.011 4.567 4.556 -0.000 0.000 0.268 122 H C 1.295 176.291 175.328 -0.554 0.000 0.996 122 H CA 0.537 56.401 56.048 -0.307 0.000 1.157 122 H CB 0.363 29.878 29.762 -0.412 0.000 1.355 122 H HN 0.354 nan 8.280 nan 0.000 0.597 123 F N -0.295 119.681 119.950 0.043 0.000 2.667 123 F HA 0.428 4.955 4.527 -0.000 0.000 0.288 123 F C 0.853 176.566 175.800 -0.146 0.000 1.086 123 F CA -0.033 57.932 58.000 -0.057 0.000 1.297 123 F CB 1.010 39.962 39.000 -0.081 0.000 1.059 123 F HN -0.043 nan 8.300 nan 0.000 0.624 124 A N 0.468 123.311 122.820 0.038 0.000 2.547 124 A HA 0.632 4.952 4.320 -0.000 0.000 0.297 124 A C -2.793 174.810 177.584 0.032 0.000 1.056 124 A CA -1.480 50.499 52.037 -0.096 0.000 0.688 124 A CB 0.689 19.424 19.000 -0.442 0.000 1.282 124 A HN -0.180 nan 8.150 nan 0.000 0.400 125 P HA 0.088 nan 4.420 nan 0.000 0.270 125 P C 0.906 178.289 177.300 0.138 0.000 1.223 125 P CA -0.289 62.862 63.100 0.086 0.000 0.785 125 P CB 0.651 32.397 31.700 0.077 0.000 0.923 126 L N 1.930 123.224 121.223 0.117 0.000 2.129 126 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 126 L C 2.309 179.261 176.870 0.136 0.000 1.087 126 L CA 1.934 56.849 54.840 0.125 0.000 0.757 126 L CB -1.296 40.823 42.059 0.100 0.000 0.896 126 L HN 0.481 nan 8.230 nan 0.000 0.434 127 E N -1.103 119.174 120.200 0.129 0.000 2.265 127 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 127 E C 0.847 177.524 176.600 0.128 0.000 0.996 127 E CA 0.214 56.680 56.400 0.110 0.000 0.832 127 E CB -0.821 28.933 29.700 0.090 0.000 0.756 127 E HN 0.412 nan 8.360 nan 0.000 0.491 128 F N 4.319 124.292 119.950 0.039 0.000 2.495 128 F HA 0.186 4.713 4.527 0.000 0.000 0.365 128 F C -1.975 173.844 175.800 0.032 0.000 1.090 128 F CA -2.562 55.460 58.000 0.036 0.000 1.235 128 F CB 0.634 39.661 39.000 0.045 0.000 1.119 128 F HN -0.152 nan 8.300 nan 0.000 0.562 129 P HA 0.135 nan 4.420 nan 0.000 0.276 129 P C -1.152 176.148 177.300 -0.000 0.000 1.235 129 P CA -0.361 62.645 63.100 -0.157 0.000 0.772 129 P CB 1.172 32.718 31.700 -0.256 0.000 0.871 130 A N 4.078 126.939 122.820 0.069 0.000 3.063 130 A HA 0.235 4.555 4.320 -0.000 0.000 0.263 130 A C 0.312 177.919 177.584 0.038 0.000 1.736 130 A CA -0.305 51.786 52.037 0.089 0.000 1.408 130 A CB -0.973 18.063 19.000 0.059 0.000 1.108 130 A HN 0.469 nan 8.150 nan 0.000 0.621 131 V N 1.660 121.593 119.914 0.032 0.000 2.481 131 V HA 0.664 4.784 4.120 -0.000 0.000 0.286 131 V C 0.677 176.795 176.094 0.041 0.000 1.042 131 V CA -0.180 62.128 62.300 0.014 0.000 0.928 131 V CB 1.327 33.135 31.823 -0.025 0.000 0.986 131 V HN 0.872 nan 8.190 nan 0.000 0.462 132 A N 4.284 127.127 122.820 0.038 0.000 2.351 132 A HA 0.382 4.702 4.320 -0.000 0.000 0.257 132 A C 0.064 177.690 177.584 0.071 0.000 1.087 132 A CA -0.258 51.806 52.037 0.046 0.000 0.798 132 A CB 0.167 19.185 19.000 0.030 0.000 1.033 132 A HN 1.022 nan 8.150 nan 0.000 0.488 133 D N 0.196 120.641 120.400 0.074 0.000 2.424 133 D HA 0.085 4.725 4.640 -0.000 0.000 0.244 133 D C 0.708 177.077 176.300 0.115 0.000 1.134 133 D CA 0.095 54.156 54.000 0.101 0.000 0.881 133 D CB 0.131 40.982 40.800 0.086 0.000 1.191 133 D HN 0.410 nan 8.370 nan 0.000 0.445 134 F N 2.930 122.887 119.950 0.011 0.000 2.134 134 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 134 F C 1.823 177.627 175.800 0.006 0.000 1.097 134 F CA 1.405 59.408 58.000 0.005 0.000 1.264 134 F CB 0.153 39.155 39.000 0.003 0.000 1.001 134 F HN 0.532 nan 8.300 nan 0.000 0.479 135 E N -0.612 119.577 120.200 -0.018 0.000 2.106 135 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 135 E C 2.332 178.854 176.600 -0.130 0.000 0.984 135 E CA 1.355 57.687 56.400 -0.113 0.000 0.806 135 E CB -0.416 29.296 29.700 0.019 0.000 0.750 135 E HN 0.449 nan 8.360 nan 0.000 0.458 136 C N 0.529 119.791 119.300 -0.064 0.000 2.446 136 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 136 C C 2.864 177.804 174.990 -0.083 0.000 1.275 136 C CA 1.269 60.258 59.018 -0.050 0.000 1.727 136 C CB -0.915 26.824 27.740 -0.001 0.000 2.010 136 C HN 0.522 nan 8.230 nan 0.000 0.486 137 T N 0.194 114.685 114.554 -0.106 0.000 2.777 137 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 137 T C 1.750 176.341 174.700 -0.182 0.000 1.040 137 T CA 2.041 64.070 62.100 -0.117 0.000 1.141 137 T CB -0.611 68.205 68.868 -0.086 0.000 0.868 137 T HN 0.557 nan 8.240 nan 0.000 0.444 138 T N 2.128 116.491 114.554 -0.319 0.000 2.684 138 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 138 T C 2.459 177.048 174.700 -0.185 0.000 1.036 138 T CA 1.278 63.181 62.100 -0.328 0.000 1.148 138 T CB -0.630 67.928 68.868 -0.517 0.000 0.863 138 T HN 0.468 nan 8.240 nan 0.000 0.436 139 A N 0.841 123.570 122.820 -0.152 0.000 1.933 139 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 139 A C 2.292 179.827 177.584 -0.081 0.000 1.175 139 A CA 1.191 53.169 52.037 -0.098 0.000 0.628 139 A CB -0.771 18.183 19.000 -0.077 0.000 0.814 139 A HN 0.474 nan 8.150 nan 0.000 0.444 140 L N -0.891 120.283 121.223 -0.082 0.000 2.072 140 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 140 L C 2.517 179.345 176.870 -0.070 0.000 1.079 140 L CA 0.816 55.616 54.840 -0.067 0.000 0.752 140 L CB -0.379 41.646 42.059 -0.056 0.000 0.906 140 L HN 0.236 nan 8.230 nan 0.000 0.436 141 V N -0.289 119.579 119.914 -0.078 0.000 2.358 141 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 141 V C 2.352 178.406 176.094 -0.067 0.000 1.047 141 V CA 1.791 64.049 62.300 -0.070 0.000 1.035 141 V CB -0.331 31.448 31.823 -0.074 0.000 0.658 141 V HN 0.423 nan 8.190 nan 0.000 0.452 142 E N -0.173 119.984 120.200 -0.072 0.000 2.106 142 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 142 E C 2.284 178.851 176.600 -0.054 0.000 0.984 142 E CA 1.213 57.577 56.400 -0.060 0.000 0.806 142 E CB -0.291 29.372 29.700 -0.062 0.000 0.750 142 E HN 0.595 nan 8.360 nan 0.000 0.458 143 A N 0.977 123.762 122.820 -0.059 0.000 1.930 143 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 143 A C 2.313 179.858 177.584 -0.066 0.000 1.175 143 A CA 1.534 53.537 52.037 -0.058 0.000 0.627 143 A CB -0.527 18.438 19.000 -0.059 0.000 0.815 143 A HN 0.313 nan 8.150 nan 0.000 0.443 144 A N -0.430 122.346 122.820 -0.073 0.000 1.930 144 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 144 A C 2.349 179.894 177.584 -0.064 0.000 1.175 144 A CA 2.496 54.482 52.037 -0.085 0.000 0.627 144 A CB -0.773 18.177 19.000 -0.083 0.000 0.815 144 A HN 0.666 nan 8.150 nan 0.000 0.443 145 K N -0.598 119.770 120.400 -0.052 0.000 2.288 145 K HA 0.048 4.368 4.320 -0.000 0.000 0.201 145 K C 2.268 178.850 176.600 -0.031 0.000 1.048 145 K CA 1.700 57.963 56.287 -0.039 0.000 0.956 145 K CB -1.059 31.419 32.500 -0.037 0.000 0.746 145 K HN 0.480 nan 8.250 nan 0.000 0.461 146 S N 0.559 116.238 115.700 -0.035 0.000 2.368 146 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 146 S C 1.980 176.567 174.600 -0.021 0.000 1.029 146 S CA 1.442 59.626 58.200 -0.027 0.000 0.988 146 S CB -0.381 62.801 63.200 -0.030 0.000 0.838 146 S HN 0.709 nan 8.310 nan 0.000 0.462 147 I N -1.518 119.036 120.570 -0.027 0.000 3.419 147 I HA 0.445 4.615 4.170 -0.000 0.000 0.286 147 I C 1.051 177.176 176.117 0.014 0.000 1.268 147 I CA 0.628 61.920 61.300 -0.012 0.000 1.414 147 I CB -0.295 37.685 38.000 -0.034 0.000 1.074 147 I HN 0.297 nan 8.210 nan 0.000 0.457 148 G N 1.414 110.216 108.800 0.002 0.000 2.341 148 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.278 148 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.278 148 G C 0.097 175.027 174.900 0.050 0.000 1.111 148 G CA -0.016 45.094 45.100 0.017 0.000 0.982 148 G HN 0.956 nan 8.290 nan 0.000 0.502 149 A N -0.118 122.723 122.820 0.035 0.000 2.306 149 A HA 0.877 5.197 4.320 -0.000 0.000 0.330 149 A C 0.728 178.330 177.584 0.029 0.000 1.146 149 A CA 0.237 52.333 52.037 0.099 0.000 0.827 149 A CB 0.847 19.852 19.000 0.008 0.000 1.178 149 A HN 0.904 nan 8.150 nan 0.000 0.490 150 T N 2.765 117.348 114.554 0.047 0.000 2.750 150 T HA 0.389 4.739 4.350 -0.000 0.000 0.286 150 T C 0.026 174.646 174.700 -0.133 0.000 0.911 150 T CA 0.536 62.607 62.100 -0.048 0.000 1.130 150 T CB -0.427 68.439 68.868 -0.003 0.000 0.873 150 T HN 0.608 nan 8.240 nan 0.000 0.536 151 T N 4.483 118.892 114.554 -0.242 0.000 2.829 151 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 151 T C -0.483 173.963 174.700 -0.423 0.000 0.999 151 T CA -0.845 61.118 62.100 -0.228 0.000 0.983 151 T CB 0.996 69.795 68.868 -0.114 0.000 0.968 151 T HN 0.536 nan 8.240 nan 0.000 0.446 152 H N 0.940 120.026 119.070 0.026 0.000 2.529 152 H HA 0.540 5.096 4.556 -0.000 0.000 0.348 152 H C -0.923 174.417 175.328 0.020 0.000 1.079 152 H CA -0.581 55.491 56.048 0.039 0.000 1.198 152 H CB 1.816 31.615 29.762 0.061 0.000 1.521 152 H HN 0.297 nan 8.280 nan 0.000 0.514 153 V N 2.009 121.997 119.914 0.123 0.000 2.459 153 V HA 0.759 4.879 4.120 -0.000 0.000 0.295 153 V C 0.626 176.760 176.094 0.068 0.000 1.029 153 V CA -0.271 62.069 62.300 0.067 0.000 0.874 153 V CB 1.290 33.133 31.823 0.033 0.000 0.985 153 V HN 1.098 nan 8.190 nan 0.000 0.438 154 G N 2.871 111.697 108.800 0.043 0.000 2.399 154 G HA2 0.382 4.342 3.960 -0.000 0.000 0.256 154 G HA3 0.382 4.342 3.960 -0.000 0.000 0.256 154 G C -1.421 173.480 174.900 0.002 0.000 1.236 154 G CA -0.413 44.704 45.100 0.029 0.000 0.914 154 G HN 0.545 nan 8.290 nan 0.000 0.482 155 V N 0.802 120.708 119.914 -0.014 0.000 2.607 155 V HA 0.638 4.758 4.120 -0.000 0.000 0.289 155 V C 0.327 176.370 176.094 -0.085 0.000 1.053 155 V CA -0.053 62.219 62.300 -0.046 0.000 0.996 155 V CB 1.345 33.139 31.823 -0.049 0.000 0.995 155 V HN 0.767 nan 8.190 nan 0.000 0.476 156 T N 3.486 117.976 114.554 -0.107 0.000 2.856 156 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 156 T C -0.072 174.501 174.700 -0.212 0.000 1.008 156 T CA -0.281 61.734 62.100 -0.141 0.000 0.997 156 T CB 1.620 70.438 68.868 -0.084 0.000 0.992 156 T HN 0.907 nan 8.240 nan 0.000 0.454 157 A N 2.306 124.944 122.820 -0.303 0.000 2.269 157 A HA 0.595 4.915 4.320 -0.000 0.000 0.302 157 A C 0.389 177.916 177.584 -0.094 0.000 1.266 157 A CA -0.416 51.411 52.037 -0.351 0.000 0.894 157 A CB 0.295 18.914 19.000 -0.634 0.000 1.147 157 A HN 0.625 nan 8.150 nan 0.000 0.537 158 S N 2.200 117.856 115.700 -0.073 0.000 2.461 158 S HA 0.500 4.970 4.470 -0.000 0.000 0.322 158 S C 0.010 174.625 174.600 0.024 0.000 1.063 158 S CA -0.318 57.880 58.200 -0.005 0.000 1.120 158 S CB 0.289 63.480 63.200 -0.016 0.000 0.968 158 S HN 0.939 nan 8.310 nan 0.000 0.467 159 S N 3.234 118.952 115.700 0.030 0.000 2.509 159 S HA 0.359 4.829 4.470 -0.000 0.000 0.297 159 S C 0.482 175.070 174.600 -0.020 0.000 1.118 159 S CA -0.603 57.593 58.200 -0.006 0.000 1.074 159 S CB 1.261 64.395 63.200 -0.110 0.000 1.038 159 S HN 0.710 nan 8.310 nan 0.000 0.498 160 D N 1.801 122.194 120.400 -0.013 0.000 2.347 160 D HA 0.113 4.753 4.640 -0.000 0.000 0.215 160 D C 0.715 177.001 176.300 -0.023 0.000 0.976 160 D CA 0.836 54.834 54.000 -0.004 0.000 0.884 160 D CB 0.215 41.029 40.800 0.024 0.000 0.915 160 D HN 0.719 nan 8.370 nan 0.000 0.526 161 T N -3.971 110.535 114.554 -0.080 0.000 2.916 161 T HA 0.284 4.634 4.350 -0.000 0.000 0.292 161 T C 0.496 175.139 174.700 -0.094 0.000 1.055 161 T CA -0.866 61.200 62.100 -0.056 0.000 1.009 161 T CB 1.220 70.044 68.868 -0.073 0.000 1.118 161 T HN -0.134 nan 8.240 nan 0.000 0.497 162 F N -0.043 119.783 119.950 -0.208 0.000 2.335 162 F HA 0.212 4.739 4.527 0.000 0.000 0.296 162 F C 1.047 176.532 175.800 -0.526 0.000 1.091 162 F CA 0.659 58.421 58.000 -0.396 0.000 1.399 162 F CB -0.076 38.622 39.000 -0.503 0.000 1.067 162 F HN 0.686 nan 8.300 nan 0.000 0.520 163 Y N 0.521 120.763 120.300 -0.097 0.000 2.296 163 Y HA 0.155 4.705 4.550 -0.000 0.000 0.271 163 Y C -0.456 175.263 175.900 -0.302 0.000 1.102 163 Y CA 0.419 58.416 58.100 -0.171 0.000 1.147 163 Y CB -1.967 36.479 38.460 -0.023 0.000 1.070 163 Y HN -0.211 nan 8.280 nan 0.000 0.495 164 P HA -0.082 nan 4.420 nan 0.000 0.217 164 P C 1.506 178.533 177.300 -0.454 0.000 1.150 164 P CA 2.162 65.122 63.100 -0.232 0.000 0.832 164 P CB -0.204 31.417 31.700 -0.132 0.000 0.787 165 G N -0.139 108.277 108.800 -0.640 0.000 2.509 165 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 165 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 165 G C 1.340 175.819 174.900 -0.701 0.000 1.124 165 G CA 0.270 44.737 45.100 -1.055 0.000 0.776 165 G HN 0.366 nan 8.290 nan 0.000 0.547 166 Q N -0.519 118.850 119.800 -0.719 0.000 2.188 166 Q HA 0.211 4.551 4.340 -0.000 0.000 0.212 166 Q C -0.084 175.574 176.000 -0.571 0.000 0.846 166 Q CA -0.312 54.828 55.803 -1.105 0.000 0.989 166 Q CB 0.478 28.459 28.738 -1.263 0.000 1.114 166 Q HN 0.524 nan 8.270 nan 0.000 0.488 167 E N 1.609 121.600 120.200 -0.348 0.000 2.228 167 E HA -0.239 4.111 4.350 -0.000 0.000 0.213 167 E C -0.872 175.565 176.600 -0.272 0.000 1.282 167 E CA 0.219 56.465 56.400 -0.257 0.000 0.707 167 E CB -0.352 29.342 29.700 -0.011 0.000 1.150 167 E HN 0.331 nan 8.360 nan 0.000 0.362 168 R N 0.224 120.548 120.500 -0.293 0.000 2.254 168 R HA 0.210 4.550 4.340 -0.000 0.000 0.318 168 R C 0.278 176.471 176.300 -0.179 0.000 1.031 168 R CA -0.179 55.848 56.100 -0.121 0.000 0.905 168 R CB 0.536 30.832 30.300 -0.005 0.000 1.050 168 R HN 0.214 nan 8.270 nan 0.000 0.456 169 Y N -0.539 119.793 120.300 0.052 0.000 2.458 169 Y HA 0.034 4.584 4.550 -0.000 0.000 0.254 169 Y C 0.844 176.767 175.900 0.039 0.000 1.120 169 Y CA -0.073 58.051 58.100 0.039 0.000 1.282 169 Y CB 0.622 39.097 38.460 0.024 0.000 1.109 169 Y HN 0.482 nan 8.280 nan 0.000 0.526 170 D N 1.938 122.450 120.400 0.187 0.000 2.671 170 D HA 0.051 4.691 4.640 -0.000 0.000 0.228 170 D C -0.022 176.328 176.300 0.083 0.000 1.102 170 D CA 0.399 54.479 54.000 0.132 0.000 1.044 170 D CB -0.102 40.780 40.800 0.138 0.000 1.113 170 D HN 0.289 nan 8.370 nan 0.000 0.480 171 T N -2.452 112.124 114.554 0.036 0.000 2.831 171 T HA 0.154 4.504 4.350 -0.000 0.000 0.287 171 T C 1.058 175.762 174.700 0.007 0.000 1.070 171 T CA -0.822 61.249 62.100 -0.048 0.000 1.010 171 T CB 0.799 69.611 68.868 -0.094 0.000 1.264 171 T HN 0.146 nan 8.240 nan 0.000 0.532 172 Y N 1.416 121.648 120.300 -0.114 0.000 2.128 172 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 172 Y C 2.795 178.673 175.900 -0.036 0.000 1.154 172 Y CA 2.625 60.683 58.100 -0.070 0.000 1.149 172 Y CB -0.330 38.081 38.460 -0.082 0.000 0.976 172 Y HN 0.742 nan 8.280 nan 0.000 0.505 173 S N -0.876 114.741 115.700 -0.138 0.000 2.414 173 S HA 0.095 4.565 4.470 -0.000 0.000 0.227 173 S C 1.847 176.386 174.600 -0.102 0.000 1.022 173 S CA 0.720 58.805 58.200 -0.191 0.000 0.958 173 S CB -0.636 62.540 63.200 -0.040 0.000 0.797 173 S HN 1.025 nan 8.310 nan 0.000 0.493 174 G N 2.085 110.870 108.800 -0.026 0.000 2.153 174 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 174 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 174 G C -0.003 174.988 174.900 0.152 0.000 0.994 174 G CA 0.423 45.557 45.100 0.057 0.000 0.698 174 G HN 1.029 nan 8.290 nan 0.000 0.521 175 R N -1.538 119.020 120.500 0.096 0.000 2.837 175 R HA 0.806 5.146 4.340 -0.000 0.000 0.271 175 R C -1.396 174.918 176.300 0.023 0.000 0.993 175 R CA -0.934 55.247 56.100 0.135 0.000 0.931 175 R CB 2.037 32.391 30.300 0.090 0.000 1.206 175 R HN 0.286 nan 8.270 nan 0.000 0.474 176 V N 2.297 122.236 119.914 0.041 0.000 2.588 176 V HA 0.254 4.374 4.120 -0.000 0.000 0.304 176 V C 0.110 176.262 176.094 0.096 0.000 1.042 176 V CA -1.025 61.258 62.300 -0.028 0.000 0.877 176 V CB 1.764 33.451 31.823 -0.227 0.000 0.996 176 V HN 0.671 nan 8.190 nan 0.000 0.425 177 V N 5.803 125.794 119.914 0.127 0.000 2.928 177 V HA 0.006 4.126 4.120 -0.000 0.000 0.307 177 V C 1.908 178.102 176.094 0.167 0.000 1.105 177 V CA 0.762 63.156 62.300 0.157 0.000 1.223 177 V CB 0.776 32.716 31.823 0.195 0.000 0.930 177 V HN 0.972 nan 8.190 nan 0.000 0.499 178 R N 3.120 123.692 120.500 0.120 0.000 2.134 178 R HA -0.273 4.067 4.340 -0.000 0.000 0.248 178 R C 1.977 178.312 176.300 0.060 0.000 1.143 178 R CA 2.767 58.918 56.100 0.084 0.000 0.957 178 R CB -0.577 29.760 30.300 0.062 0.000 0.867 178 R HN 0.996 nan 8.270 nan 0.000 0.441 179 H N -1.138 117.906 119.070 -0.044 0.000 2.426 179 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 179 H C 1.096 176.226 175.328 -0.329 0.000 1.107 179 H CA 2.286 58.207 56.048 -0.213 0.000 1.298 179 H CB -0.104 29.471 29.762 -0.312 0.000 1.377 179 H HN 0.251 nan 8.280 nan 0.000 0.519 180 F N -0.270 119.711 119.950 0.050 0.000 2.695 180 F HA 0.210 4.737 4.527 -0.000 0.000 0.303 180 F C 0.843 176.629 175.800 -0.022 0.000 1.091 180 F CA -0.311 57.692 58.000 0.005 0.000 1.300 180 F CB 0.404 39.445 39.000 0.069 0.000 1.071 180 F HN -0.179 nan 8.300 nan 0.000 0.578 181 K N 1.008 121.481 120.400 0.121 0.000 2.412 181 K HA 0.170 4.490 4.320 -0.000 0.000 0.284 181 K C 1.068 177.690 176.600 0.037 0.000 1.046 181 K CA 0.864 57.221 56.287 0.117 0.000 0.999 181 K CB 0.409 32.972 32.500 0.105 0.000 0.941 181 K HN 0.426 nan 8.250 nan 0.000 0.474 182 G N 2.276 111.117 108.800 0.069 0.000 2.148 182 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 182 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 182 G C 0.893 175.726 174.900 -0.111 0.000 0.981 182 G CA 0.930 46.025 45.100 -0.009 0.000 0.670 182 G HN 0.665 nan 8.290 nan 0.000 0.528 183 S N -0.835 114.801 115.700 -0.107 0.000 2.387 183 S HA 0.059 4.529 4.470 -0.000 0.000 0.226 183 S C 2.256 176.618 174.600 -0.398 0.000 1.026 183 S CA 1.574 59.566 58.200 -0.345 0.000 0.972 183 S CB -0.253 62.907 63.200 -0.066 0.000 0.814 183 S HN 0.637 nan 8.310 nan 0.000 0.477 184 M N 1.590 121.216 119.600 0.043 0.000 2.080 184 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 184 M C 2.378 178.714 176.300 0.060 0.000 1.068 184 M CA 2.064 57.497 55.300 0.221 0.000 1.109 184 M CB -0.285 32.490 32.600 0.291 0.000 1.342 184 M HN 0.466 nan 8.290 nan 0.000 0.405 185 E N -0.238 119.958 120.200 -0.007 0.000 2.118 185 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 185 E C 1.790 178.341 176.600 -0.083 0.000 0.992 185 E CA 1.777 58.160 56.400 -0.028 0.000 0.804 185 E CB -0.005 29.676 29.700 -0.032 0.000 0.741 185 E HN 0.573 nan 8.360 nan 0.000 0.458 186 E N -0.235 119.831 120.200 -0.225 0.000 2.047 186 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 186 E C 1.648 178.151 176.600 -0.160 0.000 0.987 186 E CA 1.739 57.957 56.400 -0.303 0.000 0.799 186 E CB -0.306 29.049 29.700 -0.576 0.000 0.752 186 E HN 0.400 nan 8.360 nan 0.000 0.449 187 W N 0.724 122.023 121.300 -0.001 0.000 2.358 187 W HA -0.151 4.509 4.660 -0.000 0.000 0.303 187 W C 2.556 179.042 176.519 -0.055 0.000 1.208 187 W CA 0.537 57.858 57.345 -0.039 0.000 1.274 187 W CB -0.233 29.174 29.460 -0.088 0.000 1.138 187 W HN 0.162 nan 8.180 nan 0.000 0.515 188 Q N 0.444 120.336 119.800 0.153 0.000 2.061 188 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 188 Q C 2.497 178.535 176.000 0.063 0.000 0.984 188 Q CA 1.895 57.742 55.803 0.074 0.000 0.846 188 Q CB -0.630 28.135 28.738 0.046 0.000 0.902 188 Q HN 0.336 nan 8.270 nan 0.000 0.421 189 A N 0.303 123.151 122.820 0.046 0.000 2.015 189 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 189 A C 1.815 179.430 177.584 0.051 0.000 1.163 189 A CA 1.098 53.155 52.037 0.033 0.000 0.646 189 A CB -0.301 18.702 19.000 0.005 0.000 0.806 189 A HN 0.309 nan 8.150 nan 0.000 0.448 190 M N -1.229 118.423 119.600 0.088 0.000 2.561 190 M HA 0.174 4.654 4.480 -0.000 0.000 0.238 190 M C 1.280 177.631 176.300 0.086 0.000 1.131 190 M CA 0.746 56.109 55.300 0.104 0.000 1.046 190 M CB 0.274 32.984 32.600 0.183 0.000 1.532 190 M HN 0.595 nan 8.290 nan 0.000 0.497 191 G N 0.659 109.504 108.800 0.075 0.000 2.143 191 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.249 191 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.249 191 G C 0.054 174.978 174.900 0.040 0.000 0.981 191 G CA -0.159 44.978 45.100 0.061 0.000 0.665 191 G HN 0.316 nan 8.290 nan 0.000 0.528 192 V N 1.746 121.680 119.914 0.034 0.000 2.585 192 V HA 0.188 4.308 4.120 -0.000 0.000 0.296 192 V C 1.875 177.919 176.094 -0.083 0.000 1.035 192 V CA 1.036 63.312 62.300 -0.041 0.000 1.084 192 V CB 1.170 32.946 31.823 -0.078 0.000 0.953 192 V HN 0.403 nan 8.190 nan 0.000 0.483 193 M N 3.221 122.757 119.600 -0.107 0.000 2.193 193 M HA 0.078 4.558 4.480 -0.000 0.000 0.265 193 M C 0.709 176.903 176.300 -0.176 0.000 1.071 193 M CA 1.207 56.430 55.300 -0.128 0.000 1.140 193 M CB -0.043 32.506 32.600 -0.086 0.000 1.369 193 M HN 0.952 nan 8.290 nan 0.000 0.423 194 N N -1.574 116.999 118.700 -0.211 0.000 2.927 194 N HA 0.188 4.928 4.740 -0.000 0.000 0.248 194 N C -1.973 173.367 175.510 -0.284 0.000 1.443 194 N CA -0.669 52.258 53.050 -0.204 0.000 0.870 194 N CB 1.225 39.656 38.487 -0.094 0.000 1.444 194 N HN 0.037 nan 8.380 nan 0.000 0.519 195 Y N -0.359 119.892 120.300 -0.081 0.000 2.352 195 Y HA 0.400 4.950 4.550 -0.000 0.000 0.339 195 Y C 0.220 176.070 175.900 -0.084 0.000 0.992 195 Y CA -0.414 57.624 58.100 -0.103 0.000 1.100 195 Y CB 1.653 40.031 38.460 -0.136 0.000 1.192 195 Y HN 0.748 nan 8.280 nan 0.000 0.458 196 E N 0.727 120.991 120.200 0.106 0.000 2.415 196 E HA 0.510 4.860 4.350 -0.000 0.000 0.255 196 E C -0.897 175.729 176.600 0.045 0.000 0.936 196 E CA -0.797 55.639 56.400 0.062 0.000 0.876 196 E CB 1.231 30.954 29.700 0.037 0.000 1.696 196 E HN 0.529 nan 8.360 nan 0.000 0.435 197 M N -0.656 118.965 119.600 0.034 0.000 2.340 197 M HA 0.323 4.803 4.480 -0.000 0.000 0.345 197 M C -0.090 176.218 176.300 0.013 0.000 1.008 197 M CA 0.262 55.576 55.300 0.024 0.000 0.987 197 M CB 0.715 33.337 32.600 0.037 0.000 1.598 197 M HN 0.536 nan 8.290 nan 0.000 0.569 198 E N -0.800 119.405 120.200 0.009 0.000 2.505 198 E HA 0.061 4.411 4.350 -0.000 0.000 0.212 198 E C 1.808 178.401 176.600 -0.012 0.000 0.825 198 E CA 0.641 57.041 56.400 -0.001 0.000 1.333 198 E CB 0.412 30.114 29.700 0.003 0.000 1.319 198 E HN 0.300 nan 8.360 nan 0.000 0.658 199 S N 1.018 116.712 115.700 -0.009 0.000 2.368 199 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 199 S C 2.234 176.822 174.600 -0.019 0.000 1.030 199 S CA 1.090 59.281 58.200 -0.016 0.000 0.999 199 S CB -0.350 62.842 63.200 -0.013 0.000 0.844 199 S HN 0.231 nan 8.310 nan 0.000 0.459 200 A N 1.747 124.560 122.820 -0.012 0.000 1.883 200 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 200 A C 2.467 180.050 177.584 -0.002 0.000 1.186 200 A CA 2.256 54.294 52.037 0.001 0.000 0.624 200 A CB -1.747 17.260 19.000 0.012 0.000 0.822 200 A HN 0.583 nan 8.150 nan 0.000 0.444 201 T N -0.046 114.497 114.554 -0.017 0.000 2.674 201 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 201 T C 1.899 176.513 174.700 -0.143 0.000 1.039 201 T CA 1.522 63.593 62.100 -0.047 0.000 1.150 201 T CB -0.462 68.387 68.868 -0.032 0.000 0.864 201 T HN 0.382 nan 8.240 nan 0.000 0.427 202 L N 0.968 122.114 121.223 -0.129 0.000 1.989 202 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 202 L C 2.229 179.001 176.870 -0.163 0.000 1.071 202 L CA 1.737 56.468 54.840 -0.181 0.000 0.749 202 L CB -0.590 41.400 42.059 -0.115 0.000 0.890 202 L HN 0.244 nan 8.230 nan 0.000 0.431 203 L N -1.221 119.956 121.223 -0.077 0.000 2.056 203 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 203 L C 2.408 179.279 176.870 0.003 0.000 1.078 203 L CA 1.671 56.496 54.840 -0.025 0.000 0.749 203 L CB -1.176 40.889 42.059 0.009 0.000 0.901 203 L HN 0.326 nan 8.230 nan 0.000 0.433 204 T N 0.646 115.200 114.554 0.001 0.000 2.737 204 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 204 T C 1.861 176.491 174.700 -0.117 0.000 1.038 204 T CA 1.919 64.048 62.100 0.049 0.000 1.144 204 T CB -0.251 68.664 68.868 0.079 0.000 0.866 204 T HN 0.445 nan 8.240 nan 0.000 0.434 205 M N 0.147 119.540 119.600 -0.345 0.000 2.296 205 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 205 M C 2.156 178.207 176.300 -0.415 0.000 1.064 205 M CA 1.459 56.336 55.300 -0.705 0.000 1.109 205 M CB -0.959 30.748 32.600 -1.488 0.000 1.396 205 M HN 0.185 nan 8.290 nan 0.000 0.430 206 C N 1.208 120.347 119.300 -0.268 0.000 2.522 206 C HA 0.225 4.685 4.460 -0.000 0.000 0.280 206 C C 3.241 178.219 174.990 -0.020 0.000 1.303 206 C CA 0.920 59.853 59.018 -0.142 0.000 1.709 206 C CB -0.972 26.707 27.740 -0.103 0.000 2.071 206 C HN 0.759 nan 8.230 nan 0.000 0.492 207 A N 0.937 123.784 122.820 0.045 0.000 2.067 207 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 207 A C 2.104 179.808 177.584 0.200 0.000 1.158 207 A CA 2.008 54.145 52.037 0.167 0.000 0.661 207 A CB -0.536 18.631 19.000 0.278 0.000 0.801 207 A HN 0.703 nan 8.150 nan 0.000 0.452 208 S N -1.996 113.710 115.700 0.010 0.000 2.577 208 S HA 0.193 4.663 4.470 -0.000 0.000 0.219 208 S C 0.905 175.468 174.600 -0.061 0.000 0.962 208 S CA 0.178 58.283 58.200 -0.158 0.000 0.921 208 S CB 0.111 62.983 63.200 -0.547 0.000 0.789 208 S HN 0.615 nan 8.310 nan 0.000 0.497 209 Q N 0.226 120.015 119.800 -0.019 0.000 2.093 209 Q HA 0.339 4.679 4.340 -0.000 0.000 0.217 209 Q C 0.650 176.669 176.000 0.031 0.000 0.785 209 Q CA 0.080 55.885 55.803 0.004 0.000 1.038 209 Q CB 1.108 29.838 28.738 -0.013 0.000 1.190 209 Q HN 0.642 nan 8.270 nan 0.000 0.468 210 G N 1.502 110.330 108.800 0.047 0.000 2.176 210 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 210 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 210 G C -0.158 174.784 174.900 0.071 0.000 1.024 210 G CA 0.211 45.347 45.100 0.060 0.000 0.755 210 G HN 0.245 nan 8.290 nan 0.000 0.507 211 L N -0.400 120.869 121.223 0.077 0.000 2.325 211 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 211 L C 0.990 177.938 176.870 0.130 0.000 1.023 211 L CA -1.104 53.812 54.840 0.127 0.000 0.811 211 L CB 1.389 43.550 42.059 0.169 0.000 1.249 211 L HN 0.051 nan 8.230 nan 0.000 0.431 212 R N 1.945 122.536 120.500 0.152 0.000 2.308 212 R HA 0.719 5.059 4.340 -0.000 0.000 0.305 212 R C -0.647 175.755 176.300 0.169 0.000 1.053 212 R CA -0.413 55.762 56.100 0.126 0.000 0.957 212 R CB 1.383 31.734 30.300 0.084 0.000 1.022 212 R HN 0.708 nan 8.270 nan 0.000 0.461 213 A N 1.629 124.521 122.820 0.120 0.000 2.422 213 A HA 0.764 5.084 4.320 -0.000 0.000 0.302 213 A C -0.645 176.980 177.584 0.068 0.000 1.041 213 A CA -0.649 51.457 52.037 0.115 0.000 0.708 213 A CB 2.123 21.163 19.000 0.066 0.000 1.257 213 A HN 0.760 nan 8.150 nan 0.000 0.414 214 G N -0.017 108.819 108.800 0.061 0.000 2.574 214 G HA2 0.670 4.630 3.960 -0.000 0.000 0.299 214 G HA3 0.670 4.630 3.960 -0.000 0.000 0.299 214 G C -1.150 173.765 174.900 0.025 0.000 1.298 214 G CA -0.572 44.545 45.100 0.029 0.000 0.952 214 G HN 1.047 nan 8.290 nan 0.000 0.477 215 M N 2.022 121.628 119.600 0.009 0.000 2.213 215 M HA 0.692 5.172 4.480 -0.000 0.000 0.286 215 M C -1.841 174.458 176.300 -0.002 0.000 1.008 215 M CA -0.803 54.501 55.300 0.006 0.000 0.937 215 M CB 1.900 34.502 32.600 0.003 0.000 1.600 215 M HN 0.620 nan 8.290 nan 0.000 0.450 216 V N 4.083 123.995 119.914 -0.003 0.000 2.925 216 V HA 1.045 5.165 4.120 -0.000 0.000 0.311 216 V C -1.573 174.519 176.094 -0.003 0.000 1.104 216 V CA 0.062 62.357 62.300 -0.009 0.000 0.954 216 V CB 2.041 33.850 31.823 -0.023 0.000 1.022 216 V HN 1.163 nan 8.190 nan 0.000 0.427 217 A N 3.587 126.407 122.820 0.001 0.000 2.549 217 A HA 0.889 5.209 4.320 -0.000 0.000 0.297 217 A C -0.284 177.311 177.584 0.018 0.000 1.061 217 A CA -0.114 51.929 52.037 0.009 0.000 0.690 217 A CB 1.865 20.873 19.000 0.013 0.000 1.287 217 A HN 1.509 nan 8.150 nan 0.000 0.402 218 G N 0.198 109.014 108.800 0.026 0.000 2.332 218 G HA2 0.522 4.482 3.960 -0.000 0.000 0.310 218 G HA3 0.522 4.482 3.960 -0.000 0.000 0.310 218 G C -0.477 174.451 174.900 0.046 0.000 1.123 218 G CA -0.341 44.787 45.100 0.046 0.000 0.873 218 G HN 0.911 nan 8.290 nan 0.000 0.460 219 V N 3.833 123.779 119.914 0.054 0.000 2.439 219 V HA 0.100 4.220 4.120 -0.000 0.000 0.271 219 V C 1.275 177.393 176.094 0.039 0.000 1.040 219 V CA 0.149 62.473 62.300 0.040 0.000 1.002 219 V CB 0.512 32.356 31.823 0.035 0.000 1.000 219 V HN 0.782 nan 8.190 nan 0.000 0.477 220 I N 3.121 123.712 120.570 0.036 0.000 4.181 220 I HA 0.491 4.660 4.170 -0.000 0.000 0.331 220 I C 0.223 176.359 176.117 0.032 0.000 1.312 220 I CA 0.367 61.687 61.300 0.034 0.000 1.146 220 I CB 0.922 38.943 38.000 0.036 0.000 1.074 220 I HN 0.381 nan 8.210 nan 0.000 0.402 221 V N 1.416 121.348 119.914 0.031 0.000 3.012 221 V HA 0.445 4.565 4.120 -0.000 0.000 0.307 221 V C -1.490 174.613 176.094 0.014 0.000 1.166 221 V CA -0.587 61.729 62.300 0.027 0.000 0.974 221 V CB 2.463 34.310 31.823 0.040 0.000 1.040 221 V HN 0.324 nan 8.190 nan 0.000 0.428 222 N N 3.686 122.392 118.700 0.010 0.000 2.407 222 N HA 0.379 5.119 4.740 -0.000 0.000 0.277 222 N C 0.492 176.008 175.510 0.010 0.000 0.995 222 N CA -0.644 52.405 53.050 -0.002 0.000 0.903 222 N CB 1.914 40.393 38.487 -0.014 0.000 1.218 222 N HN 0.509 nan 8.380 nan 0.000 0.487 223 R N 0.627 121.137 120.500 0.016 0.000 2.235 223 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 223 R C 1.537 177.855 176.300 0.031 0.000 1.059 223 R CA 0.998 57.119 56.100 0.034 0.000 0.997 223 R CB -0.592 29.749 30.300 0.068 0.000 0.884 223 R HN 0.649 nan 8.270 nan 0.000 0.462 224 T N -3.173 111.390 114.554 0.015 0.000 3.081 224 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 224 T C 1.507 176.214 174.700 0.012 0.000 1.100 224 T CA 0.230 62.338 62.100 0.013 0.000 1.038 224 T CB 0.456 69.325 68.868 0.002 0.000 0.962 224 T HN 0.139 nan 8.240 nan 0.000 0.516 225 Q N -0.052 119.754 119.800 0.011 0.000 2.612 225 Q HA 0.364 4.704 4.340 -0.000 0.000 0.193 225 Q C 0.345 176.355 176.000 0.017 0.000 0.828 225 Q CA -0.007 55.803 55.803 0.011 0.000 0.851 225 Q CB 0.747 29.489 28.738 0.007 0.000 1.178 225 Q HN 0.402 nan 8.270 nan 0.000 0.634 226 Q N -0.069 119.742 119.800 0.019 0.000 2.309 226 Q HA 0.129 4.469 4.340 -0.000 0.000 0.273 226 Q C -0.402 175.616 176.000 0.030 0.000 1.040 226 Q CA -0.117 55.701 55.803 0.024 0.000 0.834 226 Q CB 1.852 30.603 28.738 0.022 0.000 1.345 226 Q HN 0.159 nan 8.270 nan 0.000 0.414 227 E N 1.774 121.996 120.200 0.038 0.000 2.170 227 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 227 E C 0.572 177.206 176.600 0.057 0.000 0.981 227 E CA 0.578 57.007 56.400 0.047 0.000 0.830 227 E CB 0.163 29.898 29.700 0.058 0.000 0.775 227 E HN 0.568 nan 8.360 nan 0.000 0.470 228 I N 0.287 120.889 120.570 0.052 0.000 2.342 228 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 228 I C -2.476 173.666 176.117 0.043 0.000 1.010 228 I CA -2.561 58.771 61.300 0.053 0.000 1.308 228 I CB 0.687 38.715 38.000 0.047 0.000 1.400 228 I HN -0.332 nan 8.210 nan 0.000 0.488 229 P HA 0.087 nan 4.420 nan 0.000 0.269 229 P C -0.494 176.821 177.300 0.025 0.000 1.215 229 P CA -0.176 62.945 63.100 0.036 0.000 0.780 229 P CB 0.445 32.167 31.700 0.037 0.000 0.898 230 N N 0.095 118.806 118.700 0.019 0.000 2.347 230 N HA 0.218 4.958 4.740 -0.000 0.000 0.253 230 N C 0.951 176.466 175.510 0.009 0.000 1.274 230 N CA -0.180 52.878 53.050 0.013 0.000 0.941 230 N CB 1.005 39.498 38.487 0.010 0.000 1.200 230 N HN 0.345 nan 8.380 nan 0.000 0.514 231 A N 1.060 123.883 122.820 0.005 0.000 2.099 231 A HA -0.072 4.248 4.320 -0.000 0.000 0.206 231 A C 1.797 179.380 177.584 -0.001 0.000 1.464 231 A CA 1.156 53.194 52.037 0.002 0.000 0.603 231 A CB -0.954 18.047 19.000 0.001 0.000 1.056 231 A HN 0.838 nan 8.150 nan 0.000 0.492 232 E N -0.831 119.367 120.200 -0.003 0.000 2.150 232 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 232 E C 2.027 178.622 176.600 -0.009 0.000 0.985 232 E CA 1.603 57.999 56.400 -0.007 0.000 0.814 232 E CB -0.172 29.523 29.700 -0.009 0.000 0.752 232 E HN 0.765 nan 8.360 nan 0.000 0.466 233 T N -0.639 113.910 114.554 -0.009 0.000 2.881 233 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 233 T C 1.815 176.514 174.700 -0.003 0.000 1.068 233 T CA 0.924 63.017 62.100 -0.012 0.000 1.131 233 T CB -0.104 68.757 68.868 -0.012 0.000 0.871 233 T HN 0.085 nan 8.240 nan 0.000 0.479 234 M N 1.164 120.766 119.600 0.003 0.000 2.067 234 M HA -0.019 4.461 4.480 -0.000 0.000 0.260 234 M C 2.165 178.470 176.300 0.008 0.000 1.069 234 M CA 1.770 57.075 55.300 0.009 0.000 1.117 234 M CB -0.474 32.132 32.600 0.009 0.000 1.334 234 M HN 0.202 nan 8.290 nan 0.000 0.407 235 K N -0.356 120.045 120.400 0.002 0.000 2.148 235 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 235 K C 2.037 178.639 176.600 0.004 0.000 1.050 235 K CA 1.318 57.605 56.287 -0.000 0.000 0.942 235 K CB -0.094 32.402 32.500 -0.006 0.000 0.724 235 K HN 0.462 nan 8.250 nan 0.000 0.446 236 Q N -0.141 119.659 119.800 -0.000 0.000 2.119 236 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 236 Q C 1.477 177.491 176.000 0.023 0.000 0.972 236 Q CA 1.685 57.486 55.803 -0.004 0.000 0.847 236 Q CB 0.214 28.933 28.738 -0.032 0.000 0.903 236 Q HN 0.240 nan 8.270 nan 0.000 0.433 237 T N 0.293 114.866 114.554 0.033 0.000 2.857 237 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 237 T C 1.424 176.182 174.700 0.096 0.000 1.048 237 T CA 1.178 63.328 62.100 0.083 0.000 1.139 237 T CB -0.107 68.797 68.868 0.060 0.000 0.874 237 T HN 0.383 nan 8.240 nan 0.000 0.455 238 E N 0.798 121.028 120.200 0.051 0.000 2.051 238 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 238 E C 2.404 179.023 176.600 0.032 0.000 0.991 238 E CA 1.083 57.501 56.400 0.030 0.000 0.799 238 E CB -0.143 29.562 29.700 0.009 0.000 0.748 238 E HN 0.324 nan 8.360 nan 0.000 0.449 239 S N -0.809 114.914 115.700 0.038 0.000 2.423 239 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 239 S C 1.798 176.444 174.600 0.076 0.000 1.014 239 S CA 1.203 59.425 58.200 0.036 0.000 0.965 239 S CB -0.328 62.888 63.200 0.027 0.000 0.785 239 S HN 0.397 nan 8.310 nan 0.000 0.495 240 H N 1.177 120.239 119.070 -0.013 0.000 2.357 240 H HA 0.165 4.721 4.556 -0.000 0.000 0.301 240 H C 2.026 177.347 175.328 -0.011 0.000 1.082 240 H CA 1.764 57.806 56.048 -0.011 0.000 1.342 240 H CB -0.562 29.196 29.762 -0.007 0.000 1.389 240 H HN 0.373 nan 8.280 nan 0.000 0.511 241 A N -0.439 122.366 122.820 -0.025 0.000 2.016 241 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 241 A C 2.660 180.205 177.584 -0.066 0.000 1.162 241 A CA 1.027 53.014 52.037 -0.084 0.000 0.662 241 A CB -0.628 18.358 19.000 -0.024 0.000 0.812 241 A HN 0.313 nan 8.150 nan 0.000 0.450 242 V N 0.114 120.007 119.914 -0.036 0.000 2.343 242 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 242 V C 2.510 178.578 176.094 -0.042 0.000 1.051 242 V CA 2.396 64.675 62.300 -0.034 0.000 1.036 242 V CB -0.501 31.306 31.823 -0.027 0.000 0.654 242 V HN 0.645 nan 8.190 nan 0.000 0.451 243 K N -0.272 120.099 120.400 -0.048 0.000 2.097 243 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 243 K C 1.923 178.485 176.600 -0.064 0.000 1.049 243 K CA 1.512 57.770 56.287 -0.048 0.000 0.933 243 K CB -0.220 32.258 32.500 -0.038 0.000 0.717 243 K HN 0.432 nan 8.250 nan 0.000 0.442 244 I N -0.283 120.231 120.570 -0.094 0.000 2.202 244 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 244 I C 2.127 178.206 176.117 -0.063 0.000 1.091 244 I CA 0.771 62.015 61.300 -0.092 0.000 1.368 244 I CB -0.193 37.731 38.000 -0.127 0.000 1.058 244 I HN -0.007 nan 8.210 nan 0.000 0.410 245 V N 0.380 120.263 119.914 -0.053 0.000 2.720 245 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 245 V C 2.179 178.255 176.094 -0.031 0.000 1.082 245 V CA 1.473 63.751 62.300 -0.036 0.000 1.101 245 V CB 0.131 31.939 31.823 -0.026 0.000 0.693 245 V HN 0.239 nan 8.190 nan 0.000 0.479 246 V N -0.574 119.321 119.914 -0.032 0.000 2.535 246 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 246 V C 2.368 178.445 176.094 -0.028 0.000 1.045 246 V CA 1.672 63.956 62.300 -0.026 0.000 1.058 246 V CB -0.343 31.466 31.823 -0.023 0.000 0.689 246 V HN 0.579 nan 8.190 nan 0.000 0.461 247 E N 1.171 121.351 120.200 -0.034 0.000 2.150 247 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 247 E C 2.102 178.680 176.600 -0.036 0.000 0.985 247 E CA 1.442 57.821 56.400 -0.034 0.000 0.814 247 E CB -0.336 29.340 29.700 -0.039 0.000 0.752 247 E HN 0.507 nan 8.360 nan 0.000 0.466 248 A N 0.521 123.317 122.820 -0.040 0.000 1.969 248 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 248 A C 2.368 179.930 177.584 -0.036 0.000 1.169 248 A CA 1.552 53.563 52.037 -0.042 0.000 0.635 248 A CB -0.753 18.220 19.000 -0.045 0.000 0.810 248 A HN 0.352 nan 8.150 nan 0.000 0.445 249 A N -0.211 122.590 122.820 -0.031 0.000 2.015 249 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 249 A C 2.187 179.754 177.584 -0.028 0.000 1.163 249 A CA 1.400 53.419 52.037 -0.029 0.000 0.646 249 A CB -0.403 18.581 19.000 -0.026 0.000 0.806 249 A HN 0.538 nan 8.150 nan 0.000 0.448 250 R N -0.998 119.486 120.500 -0.026 0.000 2.115 250 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 250 R C 2.265 178.550 176.300 -0.023 0.000 1.111 250 R CA 1.393 57.479 56.100 -0.022 0.000 0.976 250 R CB -0.165 30.122 30.300 -0.021 0.000 0.870 250 R HN 0.436 nan 8.270 nan 0.000 0.445 251 R N -0.101 120.382 120.500 -0.028 0.000 2.193 251 R HA 0.059 4.399 4.340 -0.000 0.000 0.213 251 R C 1.618 177.902 176.300 -0.027 0.000 1.055 251 R CA 0.687 56.770 56.100 -0.029 0.000 0.995 251 R CB 0.197 30.474 30.300 -0.038 0.000 0.893 251 R HN 0.165 nan 8.270 nan 0.000 0.459 252 L N 0.036 121.242 121.223 -0.028 0.000 2.554 252 L HA 0.169 4.509 4.340 -0.000 0.000 0.225 252 L C 0.581 177.437 176.870 -0.023 0.000 1.104 252 L CA -0.130 54.695 54.840 -0.026 0.000 0.866 252 L CB 0.161 42.203 42.059 -0.029 0.000 1.047 252 L HN 0.061 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.045 42.059 -0.022 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502