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 2ivf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAKRVPGGK ELLLDLDAPI WAGAESTTFE MFPTPLVMVK EVSPFLALSE DATA SEQUENCE GHGVIKRLDV AALHNGSMIA LRLKWASEKH DKIVDLNSFV DGVGAMFPVA DATA SEQUENCE RGAQAVTMGA TGRPVNAWYW KANANEPMEI VAEGFSAVRR MKDKAGSDLK DATA SEQUENCE AVAQHRNGEW NVILCRSMAT GDGLAKLQAG GSSKIAFAVW SGGNAERSGR DATA SEQUENCE KSYSGEFVDF EILK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.402 176.300 0.170 0.000 1.140 1 M CA 0.000 55.463 55.300 0.272 0.000 0.988 1 M CB 0.000 32.863 32.600 0.438 0.000 1.302 2 K N 0.930 121.393 120.400 0.105 0.000 2.324 2 K HA 0.818 5.139 4.320 0.001 0.000 0.253 2 K C -1.129 175.466 176.600 -0.008 0.000 0.932 2 K CA -0.730 55.544 56.287 -0.022 0.000 0.799 2 K CB 2.545 35.049 32.500 0.007 0.000 1.154 2 K HN 0.769 nan 8.250 nan 0.000 0.425 3 A N 3.598 126.333 122.820 -0.142 0.000 2.260 3 A HA 0.254 4.575 4.320 0.001 0.000 0.312 3 A C -0.431 177.219 177.584 0.109 0.000 1.321 3 A CA -0.562 51.502 52.037 0.045 0.000 0.928 3 A CB 0.132 19.155 19.000 0.038 0.000 1.158 3 A HN 0.627 nan 8.150 nan 0.000 0.542 4 K N 1.442 121.863 120.400 0.036 0.000 2.218 4 K HA 0.279 4.599 4.320 0.001 0.000 0.276 4 K C 0.217 176.618 176.600 -0.331 0.000 1.022 4 K CA -0.650 55.589 56.287 -0.080 0.000 0.946 4 K CB 1.000 33.458 32.500 -0.070 0.000 1.000 4 K HN 0.693 nan 8.250 nan 0.000 0.468 5 R N 1.886 122.109 120.500 -0.462 0.000 2.491 5 R HA 0.166 4.506 4.340 0.001 0.000 0.283 5 R C -1.108 174.986 176.300 -0.343 0.000 1.072 5 R CA -0.004 55.692 56.100 -0.673 0.000 1.048 5 R CB 0.530 30.596 30.300 -0.389 0.000 0.983 5 R HN 0.328 nan 8.270 nan 0.000 0.450 6 V N 7.344 127.073 119.914 -0.309 0.000 2.876 6 V HA 0.404 4.525 4.120 0.001 0.000 0.312 6 V C -1.589 174.420 176.094 -0.142 0.000 1.085 6 V CA -1.538 60.639 62.300 -0.205 0.000 0.945 6 V CB 2.301 33.980 31.823 -0.240 0.000 1.017 6 V HN 0.904 nan 8.190 nan 0.000 0.428 7 P HA 0.029 nan 4.420 nan 0.000 0.233 7 P C 0.745 178.012 177.300 -0.054 0.000 1.167 7 P CA 0.589 63.648 63.100 -0.068 0.000 0.770 7 P CB 0.316 31.983 31.700 -0.055 0.000 0.837 8 G N 0.085 108.845 108.800 -0.066 0.000 2.611 8 G HA2 0.404 4.365 3.960 0.001 0.000 0.273 8 G HA3 0.404 4.365 3.960 0.001 0.000 0.273 8 G C 0.351 175.238 174.900 -0.022 0.000 1.305 8 G CA -0.032 45.042 45.100 -0.044 0.000 1.010 8 G HN 0.257 nan 8.290 nan 0.000 0.509 9 G N -1.631 107.165 108.800 -0.006 0.000 2.535 9 G HA2 0.409 4.369 3.960 0.001 0.000 0.303 9 G HA3 0.409 4.369 3.960 0.001 0.000 0.303 9 G C 1.060 175.974 174.900 0.023 0.000 1.237 9 G CA 0.053 45.159 45.100 0.011 0.000 0.986 9 G HN 0.717 nan 8.290 nan 0.000 0.494 10 K N -0.896 119.526 120.400 0.036 0.000 2.280 10 K HA -0.059 4.261 4.320 0.001 0.000 0.202 10 K C 1.067 177.708 176.600 0.068 0.000 1.047 10 K CA 1.446 57.767 56.287 0.055 0.000 0.942 10 K CB 0.162 32.692 32.500 0.050 0.000 0.739 10 K HN 0.300 nan 8.250 nan 0.000 0.457 11 E N 0.901 121.133 120.200 0.053 0.000 2.311 11 E HA 0.188 4.539 4.350 0.001 0.000 0.198 11 E C 0.775 177.411 176.600 0.059 0.000 1.115 11 E CA -0.099 56.337 56.400 0.061 0.000 1.140 11 E CB -0.061 29.667 29.700 0.046 0.000 1.204 11 E HN 0.378 nan 8.360 nan 0.000 0.446 12 L N -0.874 120.381 121.223 0.052 0.000 2.445 12 L HA 0.176 4.517 4.340 0.001 0.000 0.207 12 L C 1.578 178.511 176.870 0.104 0.000 1.053 12 L CA 0.206 55.070 54.840 0.040 0.000 0.841 12 L CB 0.149 42.188 42.059 -0.033 0.000 1.074 12 L HN 0.268 nan 8.230 nan 0.000 0.479 13 L N -0.330 120.964 121.223 0.118 0.000 2.291 13 L HA -0.117 4.223 4.340 0.001 0.000 0.214 13 L C 1.840 178.977 176.870 0.445 0.000 1.120 13 L CA 0.843 55.841 54.840 0.264 0.000 0.799 13 L CB -0.021 42.154 42.059 0.192 0.000 0.925 13 L HN 0.275 nan 8.230 nan 0.000 0.446 14 L N -0.967 120.413 121.223 0.262 0.000 2.592 14 L HA 0.082 4.423 4.340 0.001 0.000 0.227 14 L C 0.370 177.341 176.870 0.168 0.000 1.127 14 L CA -0.068 54.886 54.840 0.191 0.000 0.884 14 L CB 0.046 42.174 42.059 0.116 0.000 1.065 14 L HN 0.056 nan 8.230 nan 0.000 0.457 15 D N 0.445 120.985 120.400 0.233 0.000 2.456 15 D HA 0.123 4.763 4.640 0.001 0.000 0.219 15 D C 1.153 177.583 176.300 0.216 0.000 1.126 15 D CA -0.129 53.980 54.000 0.182 0.000 0.890 15 D CB 0.987 41.882 40.800 0.159 0.000 1.025 15 D HN 0.046 nan 8.370 nan 0.000 0.511 16 L N 2.281 123.544 121.223 0.068 0.000 2.129 16 L HA -0.173 4.168 4.340 0.001 0.000 0.212 16 L C 1.011 177.898 176.870 0.028 0.000 1.087 16 L CA 1.135 55.942 54.840 -0.054 0.000 0.757 16 L CB -0.025 41.984 42.059 -0.083 0.000 0.896 16 L HN 0.305 nan 8.230 nan 0.000 0.434 17 D N 0.011 120.460 120.400 0.082 0.000 2.395 17 D HA 0.197 4.838 4.640 0.001 0.000 0.226 17 D C 0.518 176.903 176.300 0.141 0.000 1.146 17 D CA 0.090 54.142 54.000 0.087 0.000 0.830 17 D CB 0.165 40.992 40.800 0.044 0.000 0.958 17 D HN 0.142 nan 8.370 nan 0.000 0.501 18 A N 1.429 124.397 122.820 0.248 0.000 2.451 18 A HA 0.307 4.628 4.320 0.001 0.000 0.266 18 A C -1.235 176.451 177.584 0.170 0.000 1.119 18 A CA -0.919 51.235 52.037 0.196 0.000 0.786 18 A CB 0.633 19.749 19.000 0.193 0.000 1.061 18 A HN -0.064 nan 8.150 nan 0.000 0.503 19 P HA -0.211 nan 4.420 nan 0.000 0.218 19 P C 1.371 178.688 177.300 0.029 0.000 1.146 19 P CA 0.869 64.004 63.100 0.058 0.000 0.820 19 P CB 0.048 31.763 31.700 0.026 0.000 0.778 20 I N -1.747 118.797 120.570 -0.043 0.000 2.248 20 I HA -0.195 3.975 4.170 0.001 0.000 0.248 20 I C 1.766 177.775 176.117 -0.180 0.000 1.107 20 I CA 1.423 62.624 61.300 -0.165 0.000 1.373 20 I CB -0.758 37.061 38.000 -0.302 0.000 1.055 20 I HN -0.033 nan 8.210 nan 0.000 0.418 21 W N 0.121 121.434 121.300 0.022 0.000 2.392 21 W HA -0.102 4.559 4.660 0.001 0.000 0.279 21 W C 2.461 178.994 176.519 0.023 0.000 1.225 21 W CA 0.887 58.249 57.345 0.030 0.000 1.233 21 W CB -0.457 29.022 29.460 0.031 0.000 1.122 21 W HN 0.165 nan 8.180 nan 0.000 0.561 22 A N -0.144 122.794 122.820 0.198 0.000 2.066 22 A HA 0.068 4.389 4.320 0.001 0.000 0.218 22 A C 2.059 179.691 177.584 0.080 0.000 1.157 22 A CA 1.519 53.629 52.037 0.122 0.000 0.670 22 A CB -0.904 18.145 19.000 0.081 0.000 0.804 22 A HN 0.258 nan 8.150 nan 0.000 0.453 23 G N -1.219 107.613 108.800 0.053 0.000 3.393 23 G HA2 0.471 4.432 3.960 0.001 0.000 0.255 23 G HA3 0.471 4.432 3.960 0.001 0.000 0.255 23 G C 0.494 175.411 174.900 0.028 0.000 1.097 23 G CA 0.572 45.688 45.100 0.026 0.000 0.780 23 G HN 0.670 nan 8.290 nan 0.000 0.540 24 A N 0.105 122.969 122.820 0.074 0.000 2.366 24 A HA 0.612 4.932 4.320 0.001 0.000 0.249 24 A C 0.630 178.279 177.584 0.108 0.000 1.084 24 A CA 0.359 52.453 52.037 0.095 0.000 0.794 24 A CB 0.058 19.197 19.000 0.231 0.000 1.034 24 A HN 0.635 nan 8.150 nan 0.000 0.491 25 E N 0.743 121.006 120.200 0.104 0.000 2.081 25 E HA 0.413 4.763 4.350 0.001 0.000 0.270 25 E C 0.105 176.786 176.600 0.136 0.000 1.180 25 E CA 0.424 56.883 56.400 0.100 0.000 0.926 25 E CB 0.051 29.803 29.700 0.088 0.000 1.035 25 E HN 0.852 nan 8.360 nan 0.000 0.418 26 S N 2.186 117.949 115.700 0.106 0.000 2.462 26 S HA 0.551 5.022 4.470 0.001 0.000 0.294 26 S C -0.256 174.369 174.600 0.040 0.000 1.144 26 S CA -0.348 57.913 58.200 0.101 0.000 1.088 26 S CB 0.905 64.159 63.200 0.089 0.000 1.009 26 S HN 0.555 nan 8.310 nan 0.000 0.484 27 T N 4.260 118.828 114.554 0.025 0.000 2.792 27 T HA 0.385 4.736 4.350 0.001 0.000 0.280 27 T C -0.523 174.065 174.700 -0.187 0.000 0.990 27 T CA -0.485 61.533 62.100 -0.136 0.000 0.960 27 T CB 1.340 70.060 68.868 -0.248 0.000 0.939 27 T HN 0.571 nan 8.240 nan 0.000 0.439 28 T N 4.186 118.613 114.554 -0.213 0.000 2.728 28 T HA 0.432 4.782 4.350 0.001 0.000 0.296 28 T C -0.374 174.173 174.700 -0.255 0.000 0.940 28 T CA -0.263 61.754 62.100 -0.139 0.000 1.013 28 T CB -0.193 68.626 68.868 -0.081 0.000 0.912 28 T HN 0.321 nan 8.240 nan 0.000 0.484 29 F N 2.155 122.057 119.950 -0.080 0.000 2.410 29 F HA 0.302 4.830 4.527 0.001 0.000 0.349 29 F C 0.994 176.697 175.800 -0.161 0.000 1.117 29 F CA -1.104 56.845 58.000 -0.085 0.000 1.104 29 F CB 0.957 39.916 39.000 -0.068 0.000 1.122 29 F HN 0.526 nan 8.300 nan 0.000 0.483 30 E N 3.978 124.135 120.200 -0.071 0.000 2.384 30 E HA 0.145 4.495 4.350 0.001 0.000 0.266 30 E C -0.836 175.428 176.600 -0.560 0.000 1.012 30 E CA -0.399 55.798 56.400 -0.338 0.000 0.901 30 E CB 0.539 29.969 29.700 -0.451 0.000 0.967 30 E HN 0.385 nan 8.360 nan 0.000 0.435 31 M N 4.438 123.692 119.600 -0.578 0.000 2.311 31 M HA 0.376 4.857 4.480 0.001 0.000 0.325 31 M C -1.170 174.790 176.300 -0.567 0.000 1.061 31 M CA -0.466 54.542 55.300 -0.487 0.000 0.957 31 M CB 0.982 33.441 32.600 -0.235 0.000 1.646 31 M HN 0.416 nan 8.290 nan 0.000 0.434 32 F N 2.345 122.217 119.950 -0.129 0.000 2.538 32 F HA 0.640 5.167 4.527 0.001 0.000 0.325 32 F C -2.068 173.753 175.800 0.036 0.000 1.066 32 F CA -2.227 55.727 58.000 -0.077 0.000 0.946 32 F CB 1.012 39.934 39.000 -0.130 0.000 1.199 32 F HN 0.337 nan 8.300 nan 0.000 0.473 33 P HA 0.138 nan 4.420 nan 0.000 0.271 33 P C -0.491 176.960 177.300 0.252 0.000 1.216 33 P CA -0.423 62.728 63.100 0.084 0.000 0.776 33 P CB 0.421 31.964 31.700 -0.262 0.000 0.881 34 T N 0.602 115.291 114.554 0.226 0.000 2.930 34 T HA 0.198 4.548 4.350 0.001 0.000 0.306 34 T C -1.998 172.741 174.700 0.065 0.000 1.045 34 T CA -1.618 60.443 62.100 -0.066 0.000 1.134 34 T CB -0.312 68.358 68.868 -0.330 0.000 0.961 34 T HN 0.291 nan 8.240 nan 0.000 0.545 35 P HA 0.239 nan 4.420 nan 0.000 0.237 35 P C 0.729 177.951 177.300 -0.130 0.000 1.788 35 P CA -0.318 62.758 63.100 -0.041 0.000 1.061 35 P CB -0.185 31.489 31.700 -0.044 0.000 1.967 36 L N 1.601 122.749 121.223 -0.125 0.000 2.362 36 L HA -0.127 4.214 4.340 0.001 0.000 0.219 36 L C 2.514 179.269 176.870 -0.191 0.000 1.134 36 L CA 0.832 55.521 54.840 -0.252 0.000 0.807 36 L CB -0.631 41.226 42.059 -0.338 0.000 0.927 36 L HN 0.107 nan 8.230 nan 0.000 0.447 37 V N -3.132 116.718 119.914 -0.106 0.000 2.546 37 V HA -0.348 3.772 4.120 0.001 0.000 0.254 37 V C 2.196 178.237 176.094 -0.089 0.000 1.076 37 V CA 1.793 64.043 62.300 -0.082 0.000 1.087 37 V CB -0.780 31.015 31.823 -0.046 0.000 0.674 37 V HN 0.490 nan 8.190 nan 0.000 0.470 38 M N 0.997 120.526 119.600 -0.118 0.000 2.374 38 M HA -0.001 4.480 4.480 0.001 0.000 0.264 38 M C 1.676 177.917 176.300 -0.097 0.000 1.067 38 M CA 1.792 57.047 55.300 -0.074 0.000 1.103 38 M CB 0.063 32.622 32.600 -0.069 0.000 1.402 38 M HN 0.527 nan 8.290 nan 0.000 0.444 39 V N -3.237 116.506 119.914 -0.285 0.000 3.633 39 V HA 0.071 4.192 4.120 0.001 0.000 0.283 39 V C 1.576 177.630 176.094 -0.068 0.000 1.305 39 V CA 0.124 62.245 62.300 -0.297 0.000 1.153 39 V CB -0.874 30.610 31.823 -0.565 0.000 0.950 39 V HN 0.270 nan 8.190 nan 0.000 0.432 40 K N 1.164 121.537 120.400 -0.046 0.000 2.107 40 K HA -0.250 4.070 4.320 0.001 0.000 0.211 40 K C 1.947 178.551 176.600 0.007 0.000 1.049 40 K CA 2.408 58.677 56.287 -0.030 0.000 0.927 40 K CB -0.150 32.333 32.500 -0.029 0.000 0.714 40 K HN 0.682 nan 8.250 nan 0.000 0.452 41 E N 0.359 120.585 120.200 0.043 0.000 2.274 41 E HA -0.107 4.244 4.350 0.001 0.000 0.194 41 E C 1.982 178.623 176.600 0.069 0.000 0.996 41 E CA 0.669 57.099 56.400 0.052 0.000 0.840 41 E CB 0.117 29.849 29.700 0.054 0.000 0.772 41 E HN 0.133 nan 8.360 nan 0.000 0.491 42 V N -0.629 119.344 119.914 0.099 0.000 2.500 42 V HA 0.041 4.162 4.120 0.001 0.000 0.243 42 V C 0.550 176.685 176.094 0.068 0.000 1.039 42 V CA 1.282 63.642 62.300 0.102 0.000 1.053 42 V CB 0.997 32.928 31.823 0.180 0.000 0.695 42 V HN 0.054 nan 8.190 nan 0.000 0.463 43 S N -0.461 115.266 115.700 0.046 0.000 2.680 43 S HA 0.517 4.988 4.470 0.001 0.000 0.262 43 S C -2.193 172.432 174.600 0.042 0.000 1.138 43 S CA -0.677 57.564 58.200 0.069 0.000 1.072 43 S CB 1.733 64.967 63.200 0.056 0.000 1.097 43 S HN 0.258 nan 8.310 nan 0.000 0.468 44 P HA -0.013 nan 4.420 nan 0.000 0.218 44 P C 0.868 178.066 177.300 -0.170 0.000 1.148 44 P CA 1.050 64.092 63.100 -0.097 0.000 0.822 44 P CB -0.005 31.595 31.700 -0.167 0.000 0.784 45 F N -1.155 118.773 119.950 -0.037 0.000 2.128 45 F HA -0.065 4.463 4.527 0.001 0.000 0.295 45 F C 2.255 178.017 175.800 -0.062 0.000 1.100 45 F CA 0.742 58.719 58.000 -0.040 0.000 1.260 45 F CB -1.407 37.577 39.000 -0.028 0.000 1.009 45 F HN -0.192 nan 8.300 nan 0.000 0.476 46 L N 0.770 122.052 121.223 0.099 0.000 2.081 46 L HA -0.179 4.162 4.340 0.001 0.000 0.212 46 L C 2.334 179.143 176.870 -0.102 0.000 1.080 46 L CA 1.923 56.743 54.840 -0.034 0.000 0.754 46 L CB -1.160 40.853 42.059 -0.076 0.000 0.893 46 L HN 0.092 nan 8.230 nan 0.000 0.433 47 A N -0.961 121.801 122.820 -0.097 0.000 2.070 47 A HA -0.114 4.207 4.320 0.001 0.000 0.220 47 A C 2.081 179.611 177.584 -0.090 0.000 1.159 47 A CA 1.481 53.447 52.037 -0.117 0.000 0.656 47 A CB -0.851 18.085 19.000 -0.106 0.000 0.800 47 A HN 0.516 nan 8.150 nan 0.000 0.453 48 L N 0.083 121.260 121.223 -0.076 0.000 2.610 48 L HA 0.040 4.380 4.340 0.001 0.000 0.232 48 L C 1.243 178.101 176.870 -0.020 0.000 1.149 48 L CA -0.138 54.671 54.840 -0.052 0.000 0.872 48 L CB -0.386 41.639 42.059 -0.056 0.000 0.992 48 L HN 0.337 nan 8.230 nan 0.000 0.447 49 S N 1.047 116.721 115.700 -0.043 0.000 2.546 49 S HA 0.002 4.473 4.470 0.001 0.000 0.290 49 S C -0.023 174.644 174.600 0.112 0.000 1.290 49 S CA -0.252 57.937 58.200 -0.019 0.000 1.069 49 S CB 0.498 63.572 63.200 -0.211 0.000 0.846 49 S HN 0.326 nan 8.310 nan 0.000 0.495 50 E N 3.063 123.333 120.200 0.116 0.000 2.210 50 E HA 0.580 4.930 4.350 0.001 0.000 0.266 50 E C 0.611 177.273 176.600 0.103 0.000 0.883 50 E CA 0.159 56.621 56.400 0.103 0.000 0.761 50 E CB 1.048 30.776 29.700 0.046 0.000 1.156 50 E HN 0.856 nan 8.360 nan 0.000 0.412 51 G N 3.753 112.571 108.800 0.031 0.000 2.179 51 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 51 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 51 G C 0.162 175.056 174.900 -0.011 0.000 0.977 51 G CA 0.469 45.560 45.100 -0.014 0.000 0.641 51 G HN 0.908 nan 8.290 nan 0.000 0.533 52 H N -0.241 118.810 119.070 -0.032 0.000 2.757 52 H HA 0.425 4.982 4.556 0.001 0.000 0.370 52 H C 1.128 176.437 175.328 -0.032 0.000 1.172 52 H CA -0.086 55.935 56.048 -0.044 0.000 1.426 52 H CB 0.776 30.496 29.762 -0.070 0.000 1.438 52 H HN 1.579 nan 8.280 nan 0.000 0.612 53 G N 1.730 110.532 108.800 0.003 0.000 2.270 53 G HA2 -0.256 3.704 3.960 0.001 0.000 0.224 53 G HA3 -0.256 3.704 3.960 0.001 0.000 0.224 53 G C 0.761 175.636 174.900 -0.040 0.000 1.079 53 G CA 0.356 45.428 45.100 -0.047 0.000 0.807 53 G HN 0.946 nan 8.290 nan 0.000 0.492 54 V N -2.189 117.724 119.914 -0.001 0.000 2.871 54 V HA 0.348 4.468 4.120 0.001 0.000 0.256 54 V C 1.600 177.717 176.094 0.037 0.000 1.082 54 V CA 1.056 63.368 62.300 0.020 0.000 1.105 54 V CB -0.259 31.593 31.823 0.049 0.000 0.713 54 V HN 0.495 nan 8.190 nan 0.000 0.473 55 I N 1.972 122.568 120.570 0.043 0.000 2.379 55 I HA 0.245 4.416 4.170 0.001 0.000 0.290 55 I C 1.162 177.263 176.117 -0.026 0.000 1.063 55 I CA -0.050 61.283 61.300 0.054 0.000 1.351 55 I CB 0.980 39.026 38.000 0.076 0.000 1.410 55 I HN 0.038 nan 8.210 nan 0.000 0.505 56 K N 5.608 125.994 120.400 -0.023 0.000 2.354 56 K HA 0.243 4.563 4.320 0.001 0.000 0.194 56 K C 0.436 176.965 176.600 -0.118 0.000 1.038 56 K CA 0.247 56.475 56.287 -0.098 0.000 1.052 56 K CB 0.381 32.838 32.500 -0.071 0.000 0.861 56 K HN 0.508 nan 8.250 nan 0.000 0.535 57 R N 0.614 121.092 120.500 -0.038 0.000 2.548 57 R HA 0.358 4.699 4.340 0.001 0.000 0.280 57 R C -1.942 174.388 176.300 0.051 0.000 1.061 57 R CA -0.662 55.431 56.100 -0.012 0.000 0.915 57 R CB 1.162 31.468 30.300 0.010 0.000 1.210 57 R HN -0.039 nan 8.270 nan 0.000 0.442 58 L N 3.395 124.641 121.223 0.038 0.000 2.439 58 L HA 0.500 4.841 4.340 0.001 0.000 0.270 58 L C -1.689 175.222 176.870 0.070 0.000 0.972 58 L CA -0.365 54.505 54.840 0.050 0.000 0.836 58 L CB 1.985 43.972 42.059 -0.120 0.000 1.255 58 L HN 0.587 nan 8.230 nan 0.000 0.404 59 D N 3.891 124.342 120.400 0.085 0.000 2.198 59 D HA 0.598 5.239 4.640 0.001 0.000 0.245 59 D C -0.819 175.497 176.300 0.026 0.000 1.079 59 D CA 0.186 54.223 54.000 0.061 0.000 0.854 59 D CB 2.107 42.939 40.800 0.054 0.000 1.148 59 D HN 0.301 nan 8.370 nan 0.000 0.456 60 V N 1.168 121.110 119.914 0.046 0.000 2.577 60 V HA 0.767 4.888 4.120 0.001 0.000 0.303 60 V C -0.161 176.031 176.094 0.164 0.000 1.042 60 V CA -0.952 61.364 62.300 0.027 0.000 0.872 60 V CB 1.678 33.398 31.823 -0.173 0.000 0.998 60 V HN 0.665 nan 8.190 nan 0.000 0.423 61 A N 3.391 126.331 122.820 0.200 0.000 2.355 61 A HA 1.016 5.336 4.320 0.001 0.000 0.324 61 A C -0.210 177.680 177.584 0.509 0.000 1.117 61 A CA -0.344 51.904 52.037 0.352 0.000 0.785 61 A CB 1.756 21.017 19.000 0.436 0.000 1.254 61 A HN 1.563 nan 8.150 nan 0.000 0.453 62 A N 1.647 124.786 122.820 0.533 0.000 2.359 62 A HA 0.751 5.072 4.320 0.001 0.000 0.303 62 A C -1.007 176.821 177.584 0.407 0.000 1.066 62 A CA -0.300 52.088 52.037 0.585 0.000 0.730 62 A CB 0.702 20.112 19.000 0.684 0.000 1.211 62 A HN 0.825 nan 8.150 nan 0.000 0.439 63 L N 2.078 123.518 121.223 0.361 0.000 2.393 63 L HA 0.716 5.057 4.340 0.001 0.000 0.260 63 L C -0.354 176.633 176.870 0.194 0.000 1.002 63 L CA -0.909 53.974 54.840 0.072 0.000 0.818 63 L CB 2.747 44.593 42.059 -0.355 0.000 1.369 63 L HN 1.084 nan 8.230 nan 0.000 0.412 64 H N -0.868 118.226 119.070 0.040 0.000 2.949 64 H HA 0.513 5.069 4.556 0.001 0.000 0.356 64 H C -0.829 174.502 175.328 0.005 0.000 1.212 64 H CA -0.992 55.090 56.048 0.057 0.000 1.136 64 H CB 1.168 30.980 29.762 0.084 0.000 1.869 64 H HN 0.464 nan 8.280 nan 0.000 0.556 65 N N -0.171 118.605 118.700 0.125 0.000 2.365 65 N HA 0.217 4.957 4.740 0.001 0.000 0.257 65 N C 1.018 176.619 175.510 0.152 0.000 1.287 65 N CA -0.015 53.062 53.050 0.045 0.000 0.882 65 N CB 0.726 39.219 38.487 0.010 0.000 1.250 65 N HN 1.205 nan 8.380 nan 0.000 0.507 66 G N 0.195 109.223 108.800 0.380 0.000 2.363 66 G HA2 -0.397 3.563 3.960 0.001 0.000 0.238 66 G HA3 -0.397 3.563 3.960 0.001 0.000 0.238 66 G C 1.056 176.023 174.900 0.111 0.000 1.062 66 G CA 0.955 46.193 45.100 0.229 0.000 0.629 66 G HN 0.915 nan 8.290 nan 0.000 0.514 67 S N -0.855 114.906 115.700 0.101 0.000 2.599 67 S HA 0.601 5.072 4.470 0.001 0.000 0.236 67 S C 0.977 175.618 174.600 0.070 0.000 1.077 67 S CA 0.730 58.969 58.200 0.065 0.000 0.906 67 S CB 0.213 63.443 63.200 0.049 0.000 0.804 67 S HN 0.430 nan 8.310 nan 0.000 0.497 68 M N 1.343 121.001 119.600 0.097 0.000 2.535 68 M HA 0.580 5.061 4.480 0.001 0.000 0.314 68 M C -1.372 175.036 176.300 0.181 0.000 1.153 68 M CA -0.566 54.800 55.300 0.109 0.000 0.924 68 M CB 2.320 34.973 32.600 0.088 0.000 1.710 68 M HN 0.295 nan 8.290 nan 0.000 0.451 69 I N 1.635 122.333 120.570 0.214 0.000 2.465 69 I HA 0.760 4.931 4.170 0.001 0.000 0.291 69 I C -1.171 175.181 176.117 0.391 0.000 1.014 69 I CA -0.304 61.197 61.300 0.334 0.000 1.093 69 I CB 1.450 39.664 38.000 0.358 0.000 1.267 69 I HN 0.837 nan 8.210 nan 0.000 0.431 70 A N 8.028 131.126 122.820 0.464 0.000 2.355 70 A HA 0.774 5.094 4.320 0.001 0.000 0.317 70 A C -1.427 176.547 177.584 0.650 0.000 1.094 70 A CA -0.599 51.753 52.037 0.525 0.000 0.764 70 A CB 1.165 20.507 19.000 0.571 0.000 1.230 70 A HN 0.695 nan 8.150 nan 0.000 0.448 71 L N 2.211 123.766 121.223 0.553 0.000 2.307 71 L HA 0.594 4.935 4.340 0.001 0.000 0.284 71 L C 0.512 177.454 176.870 0.121 0.000 1.023 71 L CA -0.517 54.584 54.840 0.435 0.000 0.810 71 L CB 1.546 43.885 42.059 0.468 0.000 1.231 71 L HN 0.768 nan 8.230 nan 0.000 0.423 72 R N 3.635 124.068 120.500 -0.111 0.000 2.343 72 R HA 0.670 5.010 4.340 0.001 0.000 0.320 72 R C -1.670 174.536 176.300 -0.157 0.000 0.956 72 R CA -0.690 55.152 56.100 -0.431 0.000 0.836 72 R CB 1.084 30.709 30.300 -1.125 0.000 1.151 72 R HN 0.485 nan 8.270 nan 0.000 0.450 73 L N 3.626 124.797 121.223 -0.087 0.000 2.362 73 L HA 0.573 4.914 4.340 0.001 0.000 0.271 73 L C -0.426 176.534 176.870 0.151 0.000 1.002 73 L CA -0.492 54.380 54.840 0.053 0.000 0.818 73 L CB 1.909 44.040 42.059 0.119 0.000 1.298 73 L HN 0.468 nan 8.230 nan 0.000 0.420 74 K N 2.512 123.056 120.400 0.240 0.000 2.513 74 K HA 0.601 4.921 4.320 0.001 0.000 0.251 74 K C -2.136 174.685 176.600 0.368 0.000 0.939 74 K CA -0.560 55.824 56.287 0.162 0.000 0.793 74 K CB 2.046 34.552 32.500 0.010 0.000 1.241 74 K HN 0.679 nan 8.250 nan 0.000 0.431 75 W N 1.680 123.013 121.300 0.056 0.000 3.137 75 W HA 0.660 5.320 4.660 0.001 0.000 0.324 75 W C -1.829 174.756 176.519 0.109 0.000 1.253 75 W CA -1.046 56.345 57.345 0.077 0.000 1.183 75 W CB 0.489 30.009 29.460 0.100 0.000 1.424 75 W HN 0.550 nan 8.180 nan 0.000 0.566 76 A N 2.523 125.475 122.820 0.221 0.000 2.362 76 A HA 0.683 5.004 4.320 0.001 0.000 0.276 76 A C -0.215 177.518 177.584 0.248 0.000 1.153 76 A CA 0.160 52.263 52.037 0.110 0.000 0.813 76 A CB 0.725 19.788 19.000 0.104 0.000 1.081 76 A HN 1.164 nan 8.150 nan 0.000 0.507 77 S N 1.802 117.614 115.700 0.186 0.000 2.558 77 S HA 0.309 4.779 4.470 0.001 0.000 0.277 77 S C -0.819 173.981 174.600 0.333 0.000 1.143 77 S CA -0.703 57.709 58.200 0.354 0.000 0.865 77 S CB 0.741 64.316 63.200 0.624 0.000 1.102 77 S HN 0.779 nan 8.310 nan 0.000 0.454 78 E N 1.654 122.027 120.200 0.288 0.000 2.425 78 E HA 0.078 4.428 4.350 0.001 0.000 0.258 78 E C -0.337 176.223 176.600 -0.067 0.000 1.151 78 E CA -0.057 56.414 56.400 0.119 0.000 0.958 78 E CB 0.408 30.225 29.700 0.194 0.000 0.968 78 E HN 0.394 nan 8.360 nan 0.000 0.451 79 K N 2.193 122.235 120.400 -0.596 0.000 2.250 79 K HA 0.108 4.429 4.320 0.001 0.000 0.280 79 K C -1.205 175.214 176.600 -0.302 0.000 1.098 79 K CA -0.230 55.660 56.287 -0.662 0.000 0.916 79 K CB 0.090 31.967 32.500 -1.039 0.000 1.209 79 K HN 0.412 nan 8.250 nan 0.000 0.461 80 H N 2.854 122.067 119.070 0.238 0.000 2.643 80 H HA 0.096 4.653 4.556 0.001 0.000 0.259 80 H C -0.563 174.902 175.328 0.228 0.000 1.298 80 H CA -0.625 55.543 56.048 0.200 0.000 1.301 80 H CB 0.771 30.655 29.762 0.203 0.000 1.422 80 H HN 0.634 nan 8.280 nan 0.000 0.521 81 D N 0.973 121.514 120.400 0.235 0.000 2.479 81 D HA 0.122 4.763 4.640 0.001 0.000 0.218 81 D C 0.152 176.494 176.300 0.070 0.000 1.177 81 D CA -0.338 53.776 54.000 0.190 0.000 0.830 81 D CB 0.691 41.693 40.800 0.337 0.000 1.014 81 D HN 0.258 nan 8.370 nan 0.000 0.503 82 K N 0.387 120.822 120.400 0.058 0.000 2.543 82 K HA 0.334 4.655 4.320 0.001 0.000 0.255 82 K C -1.205 175.399 176.600 0.006 0.000 0.934 82 K CA -0.753 55.543 56.287 0.014 0.000 0.810 82 K CB 1.878 34.385 32.500 0.011 0.000 1.315 82 K HN -0.187 nan 8.250 nan 0.000 0.433 83 I N 5.781 126.330 120.570 -0.035 0.000 2.421 83 I HA 0.013 4.184 4.170 0.001 0.000 0.291 83 I C 1.162 177.252 176.117 -0.045 0.000 1.089 83 I CA 0.224 61.486 61.300 -0.065 0.000 1.354 83 I CB 0.577 38.515 38.000 -0.104 0.000 1.413 83 I HN 0.549 nan 8.210 nan 0.000 0.513 84 V N 1.542 121.438 119.914 -0.030 0.000 3.605 84 V HA 0.435 4.555 4.120 0.001 0.000 0.284 84 V C 0.327 176.405 176.094 -0.026 0.000 1.386 84 V CA 0.242 62.531 62.300 -0.018 0.000 1.053 84 V CB 0.636 32.461 31.823 0.004 0.000 0.857 84 V HN 0.665 nan 8.190 nan 0.000 0.436 85 D N -0.905 119.466 120.400 -0.049 0.000 2.665 85 D HA 0.394 5.035 4.640 0.001 0.000 0.287 85 D C 0.474 176.716 176.300 -0.096 0.000 1.266 85 D CA -0.556 53.413 54.000 -0.051 0.000 0.830 85 D CB 1.802 42.587 40.800 -0.024 0.000 1.356 85 D HN -0.011 nan 8.370 nan 0.000 0.437 86 L N 0.906 122.079 121.223 -0.084 0.000 2.478 86 L HA 0.001 4.341 4.340 0.001 0.000 0.223 86 L C 1.397 178.173 176.870 -0.156 0.000 1.140 86 L CA 0.660 55.434 54.840 -0.111 0.000 0.842 86 L CB -0.395 41.624 42.059 -0.067 0.000 0.953 86 L HN 0.295 nan 8.230 nan 0.000 0.452 87 N N -1.195 117.432 118.700 -0.122 0.000 2.235 87 N HA -0.038 4.703 4.740 0.001 0.000 0.209 87 N C 0.413 175.807 175.510 -0.195 0.000 1.122 87 N CA -0.074 52.923 53.050 -0.088 0.000 0.845 87 N CB 0.109 38.629 38.487 0.055 0.000 1.004 87 N HN 0.110 nan 8.380 nan 0.000 0.499 88 S N -0.132 115.368 115.700 -0.333 0.000 2.554 88 S HA 0.653 5.124 4.470 0.001 0.000 0.278 88 S C -0.779 173.466 174.600 -0.592 0.000 1.242 88 S CA -0.653 57.410 58.200 -0.227 0.000 1.051 88 S CB 0.472 63.626 63.200 -0.077 0.000 0.986 88 S HN 0.101 nan 8.310 nan 0.000 0.502 89 F N 1.262 121.220 119.950 0.013 0.000 2.611 89 F HA 0.645 5.172 4.527 0.001 0.000 0.324 89 F C 0.162 175.978 175.800 0.026 0.000 1.061 89 F CA -1.017 56.983 58.000 -0.001 0.000 0.954 89 F CB 2.078 41.077 39.000 -0.002 0.000 1.301 89 F HN 0.642 nan 8.300 nan 0.000 0.482 90 V N -1.716 118.299 119.914 0.169 0.000 2.881 90 V HA 0.603 4.724 4.120 0.001 0.000 0.316 90 V C -0.573 175.585 176.094 0.106 0.000 1.070 90 V CA -0.925 61.437 62.300 0.103 0.000 0.976 90 V CB 1.591 33.377 31.823 -0.061 0.000 1.038 90 V HN 0.588 nan 8.190 nan 0.000 0.446 91 D N 1.431 121.923 120.400 0.153 0.000 2.382 91 D HA 0.602 5.242 4.640 0.001 0.000 0.240 91 D C 0.251 176.527 176.300 -0.039 0.000 1.146 91 D CA 1.026 55.164 54.000 0.231 0.000 0.897 91 D CB 1.512 42.559 40.800 0.412 0.000 1.197 91 D HN 1.178 nan 8.370 nan 0.000 0.432 92 G N -1.038 107.911 108.800 0.250 0.000 2.698 92 G HA2 0.522 4.483 3.960 0.001 0.000 0.293 92 G HA3 0.522 4.483 3.960 0.001 0.000 0.293 92 G C -1.673 173.599 174.900 0.621 0.000 1.437 92 G CA -0.445 44.785 45.100 0.218 0.000 0.852 92 G HN 0.407 nan 8.290 nan 0.000 0.499 93 V N -0.534 119.787 119.914 0.679 0.000 3.012 93 V HA 0.947 5.068 4.120 0.001 0.000 0.307 93 V C -0.147 176.342 176.094 0.659 0.000 1.166 93 V CA 0.212 62.794 62.300 0.470 0.000 0.974 93 V CB 2.348 34.142 31.823 -0.049 0.000 1.040 93 V HN 1.592 nan 8.190 nan 0.000 0.428 94 G N 3.143 112.260 108.800 0.529 0.000 2.617 94 G HA2 0.819 4.780 3.960 0.001 0.000 0.306 94 G HA3 0.819 4.780 3.960 0.001 0.000 0.306 94 G C -1.098 173.930 174.900 0.214 0.000 1.360 94 G CA -0.116 45.264 45.100 0.467 0.000 0.983 94 G HN 1.342 nan 8.290 nan 0.000 0.496 95 A N 2.361 125.250 122.820 0.115 0.000 2.318 95 A HA 0.799 5.120 4.320 0.001 0.000 0.317 95 A C -0.429 176.766 177.584 -0.650 0.000 1.159 95 A CA -0.570 51.260 52.037 -0.345 0.000 0.799 95 A CB 1.460 20.322 19.000 -0.229 0.000 1.194 95 A HN 0.754 nan 8.150 nan 0.000 0.479 96 M N 2.433 121.503 119.600 -0.884 0.000 2.436 96 M HA 0.794 5.274 4.480 0.001 0.000 0.331 96 M C -1.885 173.946 176.300 -0.782 0.000 1.135 96 M CA -0.423 54.520 55.300 -0.594 0.000 0.987 96 M CB 1.195 33.637 32.600 -0.264 0.000 1.687 96 M HN 0.633 nan 8.290 nan 0.000 0.445 97 F N 3.511 123.375 119.950 -0.143 0.000 2.588 97 F HA 0.691 5.219 4.527 0.001 0.000 0.314 97 F C -2.270 173.417 175.800 -0.188 0.000 1.069 97 F CA -2.054 55.797 58.000 -0.247 0.000 0.931 97 F CB 1.185 39.987 39.000 -0.329 0.000 1.260 97 F HN 0.359 nan 8.300 nan 0.000 0.465 98 P HA 0.158 nan 4.420 nan 0.000 0.279 98 P C 0.223 177.491 177.300 -0.053 0.000 1.239 98 P CA -0.195 62.797 63.100 -0.180 0.000 0.789 98 P CB 1.997 33.437 31.700 -0.432 0.000 0.933 99 V N -0.953 118.963 119.914 0.003 0.000 3.661 99 V HA 0.572 4.692 4.120 0.001 0.000 0.271 99 V C 0.586 176.677 176.094 -0.005 0.000 1.315 99 V CA 0.284 62.586 62.300 0.003 0.000 1.072 99 V CB -0.374 31.465 31.823 0.027 0.000 0.830 99 V HN 0.598 nan 8.190 nan 0.000 0.443 100 A N 0.515 123.332 122.820 -0.005 0.000 2.454 100 A HA 0.742 5.062 4.320 0.001 0.000 0.302 100 A C -0.059 177.518 177.584 -0.013 0.000 1.079 100 A CA -1.085 50.949 52.037 -0.005 0.000 0.731 100 A CB 1.190 20.194 19.000 0.006 0.000 1.299 100 A HN 0.343 nan 8.150 nan 0.000 0.413 101 R N 0.465 120.958 120.500 -0.012 0.000 2.537 101 R HA 0.305 4.645 4.340 0.001 0.000 0.281 101 R C 1.122 177.426 176.300 0.005 0.000 0.988 101 R CA 1.366 57.460 56.100 -0.010 0.000 1.077 101 R CB 0.007 30.303 30.300 -0.006 0.000 0.932 101 R HN 1.840 nan 8.270 nan 0.000 0.409 102 G N 0.966 109.774 108.800 0.015 0.000 2.143 102 G HA2 -0.306 3.654 3.960 0.001 0.000 0.249 102 G HA3 -0.306 3.654 3.960 0.001 0.000 0.249 102 G C 0.181 175.118 174.900 0.062 0.000 0.981 102 G CA 0.004 45.125 45.100 0.035 0.000 0.665 102 G HN 0.883 nan 8.290 nan 0.000 0.528 103 A N 0.009 122.880 122.820 0.085 0.000 2.409 103 A HA 0.649 4.970 4.320 0.001 0.000 0.267 103 A C 0.468 178.227 177.584 0.291 0.000 1.127 103 A CA 0.258 52.385 52.037 0.150 0.000 0.795 103 A CB 0.323 19.417 19.000 0.157 0.000 1.061 103 A HN 0.519 nan 8.150 nan 0.000 0.502 104 Q N 1.687 121.591 119.800 0.172 0.000 2.271 104 Q HA 0.487 4.827 4.340 0.001 0.000 0.258 104 Q C 0.967 176.898 176.000 -0.116 0.000 0.936 104 Q CA -0.113 55.746 55.803 0.093 0.000 0.909 104 Q CB 1.864 30.619 28.738 0.028 0.000 1.253 104 Q HN 0.857 nan 8.270 nan 0.000 0.440 105 A N 2.622 125.119 122.820 -0.539 0.000 1.930 105 A HA -0.139 4.181 4.320 0.001 0.000 0.217 105 A C 1.853 179.244 177.584 -0.322 0.000 1.175 105 A CA 1.816 53.349 52.037 -0.840 0.000 0.627 105 A CB -0.691 17.481 19.000 -1.380 0.000 0.815 105 A HN 0.669 nan 8.150 nan 0.000 0.443 106 V N -1.921 117.899 119.914 -0.157 0.000 2.759 106 V HA -0.107 4.013 4.120 0.001 0.000 0.256 106 V C 1.877 177.952 176.094 -0.031 0.000 1.080 106 V CA 2.221 64.494 62.300 -0.046 0.000 1.101 106 V CB -1.647 30.198 31.823 0.036 0.000 0.698 106 V HN 0.691 nan 8.190 nan 0.000 0.477 107 T N -3.821 110.722 114.554 -0.018 0.000 3.092 107 T HA 0.359 4.710 4.350 0.001 0.000 0.258 107 T C 0.732 175.422 174.700 -0.016 0.000 1.031 107 T CA 0.140 62.262 62.100 0.038 0.000 0.925 107 T CB -0.313 68.499 68.868 -0.093 0.000 1.036 107 T HN 0.386 nan 8.240 nan 0.000 0.544 108 M N 1.162 120.736 119.600 -0.043 0.000 2.249 108 M HA -0.187 4.294 4.480 0.001 0.000 0.198 108 M C 0.966 177.238 176.300 -0.046 0.000 0.394 108 M CA 0.775 56.045 55.300 -0.050 0.000 0.427 108 M CB -2.205 30.401 32.600 0.009 0.000 1.307 108 M HN 0.959 nan 8.290 nan 0.000 0.924 109 G N -0.607 108.172 108.800 -0.035 0.000 2.593 109 G HA2 0.190 4.150 3.960 0.001 0.000 0.237 109 G HA3 0.190 4.150 3.960 0.001 0.000 0.237 109 G C -0.505 174.351 174.900 -0.075 0.000 1.312 109 G CA -0.391 44.705 45.100 -0.007 0.000 0.896 109 G HN 1.804 nan 8.290 nan 0.000 0.574 110 A N -2.064 120.720 122.820 -0.060 0.000 2.586 110 A HA 0.974 5.295 4.320 0.001 0.000 0.290 110 A C 0.365 177.912 177.584 -0.061 0.000 1.086 110 A CA 1.012 52.995 52.037 -0.090 0.000 0.665 110 A CB 0.613 19.569 19.000 -0.073 0.000 1.279 110 A HN 2.681 nan 8.150 nan 0.000 0.423 111 T N -0.584 113.929 114.554 -0.067 0.000 2.871 111 T HA 0.447 4.798 4.350 0.001 0.000 0.296 111 T C 1.379 176.062 174.700 -0.028 0.000 0.998 111 T CA 1.379 63.452 62.100 -0.045 0.000 1.162 111 T CB 0.105 68.947 68.868 -0.045 0.000 0.947 111 T HN 2.682 nan 8.240 nan 0.000 0.536 112 G N 4.037 112.827 108.800 -0.018 0.000 2.189 112 G HA2 -0.291 3.670 3.960 0.001 0.000 0.267 112 G HA3 -0.291 3.670 3.960 0.001 0.000 0.267 112 G C 0.309 175.206 174.900 -0.004 0.000 0.975 112 G CA 0.372 45.466 45.100 -0.009 0.000 0.644 112 G HN 0.912 nan 8.290 nan 0.000 0.537 113 R N 0.863 121.360 120.500 -0.004 0.000 2.651 113 R HA 0.386 4.726 4.340 0.001 0.000 0.282 113 R C -2.735 173.577 176.300 0.020 0.000 1.565 113 R CA -1.552 54.553 56.100 0.008 0.000 1.661 113 R CB 1.708 32.013 30.300 0.009 0.000 1.189 113 R HN 0.219 nan 8.270 nan 0.000 0.621 114 P HA 0.148 nan 4.420 nan 0.000 0.279 114 P C -0.480 176.858 177.300 0.064 0.000 1.252 114 P CA -0.567 62.554 63.100 0.034 0.000 0.811 114 P CB 1.159 32.877 31.700 0.030 0.000 1.035 115 V N -1.535 118.429 119.914 0.084 0.000 2.919 115 V HA 0.755 4.875 4.120 0.001 0.000 0.316 115 V C -0.738 175.425 176.094 0.115 0.000 1.077 115 V CA -0.981 61.397 62.300 0.129 0.000 0.977 115 V CB 1.937 33.871 31.823 0.185 0.000 1.039 115 V HN 0.488 nan 8.190 nan 0.000 0.441 116 N N 1.635 120.422 118.700 0.146 0.000 2.354 116 N HA 0.785 5.525 4.740 0.001 0.000 0.287 116 N C -0.829 174.800 175.510 0.198 0.000 1.016 116 N CA 0.171 53.325 53.050 0.172 0.000 0.871 116 N CB 2.002 40.594 38.487 0.176 0.000 1.299 116 N HN 1.323 nan 8.380 nan 0.000 0.482 117 A N 2.607 125.549 122.820 0.203 0.000 2.343 117 A HA 0.566 4.886 4.320 0.001 0.000 0.316 117 A C -1.212 176.622 177.584 0.416 0.000 1.104 117 A CA -0.705 51.442 52.037 0.183 0.000 0.768 117 A CB 0.613 19.682 19.000 0.115 0.000 1.213 117 A HN 0.594 nan 8.150 nan 0.000 0.456 118 W N 1.411 122.874 121.300 0.271 0.000 2.311 118 W HA 0.438 5.099 4.660 0.001 0.000 0.310 118 W C -0.553 176.171 176.519 0.342 0.000 1.274 118 W CA -0.386 57.129 57.345 0.283 0.000 1.215 118 W CB 0.122 29.758 29.460 0.293 0.000 1.227 118 W HN 0.603 nan 8.180 nan 0.000 0.523 119 Y N 4.031 124.554 120.300 0.371 0.000 2.338 119 Y HA 0.379 4.929 4.550 0.001 0.000 0.333 119 Y C -1.474 174.565 175.900 0.233 0.000 0.968 119 Y CA -2.498 55.755 58.100 0.254 0.000 1.123 119 Y CB 0.728 39.263 38.460 0.124 0.000 1.165 119 Y HN 0.469 nan 8.280 nan 0.000 0.452 120 W N 8.091 129.290 121.300 -0.169 0.000 2.573 120 W HA 0.688 5.349 4.660 0.001 0.000 0.326 120 W C -1.549 174.644 176.519 -0.544 0.000 1.049 120 W CA -0.852 56.314 57.345 -0.298 0.000 1.220 120 W CB 1.288 30.712 29.460 -0.060 0.000 1.373 120 W HN 0.512 nan 8.180 nan 0.000 0.507 121 K N 4.218 123.746 120.400 -1.453 0.000 2.324 121 K HA 0.537 4.857 4.320 0.001 0.000 0.253 121 K C 0.569 176.090 176.600 -1.798 0.000 0.932 121 K CA -0.388 55.025 56.287 -1.456 0.000 0.799 121 K CB 2.060 33.993 32.500 -0.944 0.000 1.154 121 K HN 0.556 nan 8.250 nan 0.000 0.425 122 A N 2.160 124.010 122.820 -1.616 0.000 2.076 122 A HA -0.174 4.146 4.320 0.001 0.000 0.220 122 A C 1.268 178.614 177.584 -0.397 0.000 1.160 122 A CA 1.776 53.210 52.037 -1.005 0.000 0.653 122 A CB -0.477 18.236 19.000 -0.478 0.000 0.801 122 A HN 0.828 nan 8.150 nan 0.000 0.455 123 N N -0.412 118.066 118.700 -0.371 0.000 2.235 123 N HA 0.350 5.090 4.740 0.001 0.000 0.209 123 N C -0.070 175.318 175.510 -0.204 0.000 1.122 123 N CA 0.595 53.529 53.050 -0.194 0.000 0.845 123 N CB -0.069 38.334 38.487 -0.140 0.000 1.004 123 N HN 0.274 nan 8.380 nan 0.000 0.499 124 A N 0.992 123.630 122.820 -0.303 0.000 2.258 124 A HA 0.420 4.740 4.320 0.001 0.000 0.316 124 A C 0.752 178.257 177.584 -0.132 0.000 1.279 124 A CA -0.734 51.165 52.037 -0.231 0.000 0.876 124 A CB 0.423 19.233 19.000 -0.316 0.000 1.170 124 A HN 0.276 nan 8.150 nan 0.000 0.520 125 N N 2.358 121.021 118.700 -0.061 0.000 2.157 125 N HA -0.242 4.499 4.740 0.001 0.000 0.198 125 N C 0.202 175.717 175.510 0.008 0.000 0.987 125 N CA 2.166 55.210 53.050 -0.010 0.000 0.899 125 N CB -0.346 38.132 38.487 -0.016 0.000 1.077 125 N HN 0.672 nan 8.380 nan 0.000 0.586 126 E N 0.186 120.373 120.200 -0.023 0.000 2.221 126 E HA 0.419 4.769 4.350 0.001 0.000 0.268 126 E C -2.313 174.271 176.600 -0.026 0.000 0.933 126 E CA -2.010 54.386 56.400 -0.006 0.000 0.809 126 E CB 1.749 31.440 29.700 -0.014 0.000 1.190 126 E HN 0.221 nan 8.360 nan 0.000 0.406 127 P HA 0.321 nan 4.420 nan 0.000 0.278 127 P C -0.613 176.693 177.300 0.010 0.000 1.266 127 P CA -0.410 62.703 63.100 0.021 0.000 0.807 127 P CB 1.001 32.763 31.700 0.102 0.000 1.094 128 M N 0.178 119.812 119.600 0.056 0.000 2.535 128 M HA 0.298 4.779 4.480 0.001 0.000 0.314 128 M C 0.163 176.581 176.300 0.197 0.000 1.153 128 M CA -0.620 54.745 55.300 0.110 0.000 0.924 128 M CB 2.099 34.786 32.600 0.146 0.000 1.710 128 M HN 0.192 nan 8.290 nan 0.000 0.451 129 E N 2.251 122.551 120.200 0.167 0.000 2.174 129 E HA 0.421 4.772 4.350 0.001 0.000 0.282 129 E C -1.222 175.495 176.600 0.196 0.000 0.992 129 E CA -0.441 56.091 56.400 0.220 0.000 0.803 129 E CB 1.626 31.424 29.700 0.164 0.000 1.090 129 E HN 0.309 nan 8.360 nan 0.000 0.396 130 I N 2.797 123.500 120.570 0.222 0.000 2.433 130 I HA 0.206 4.376 4.170 0.001 0.000 0.292 130 I C -0.293 175.904 176.117 0.134 0.000 1.001 130 I CA -1.081 60.309 61.300 0.149 0.000 1.119 130 I CB 1.814 39.887 38.000 0.121 0.000 1.289 130 I HN 0.128 nan 8.210 nan 0.000 0.438 131 V N 5.426 125.397 119.914 0.095 0.000 2.448 131 V HA 0.896 5.017 4.120 0.001 0.000 0.295 131 V C -0.049 176.077 176.094 0.053 0.000 1.025 131 V CA -0.670 61.678 62.300 0.079 0.000 0.859 131 V CB 1.457 33.322 31.823 0.071 0.000 0.988 131 V HN 0.849 nan 8.190 nan 0.000 0.431 132 A N 3.621 126.469 122.820 0.046 0.000 2.393 132 A HA 0.810 5.130 4.320 0.001 0.000 0.306 132 A C -0.363 177.225 177.584 0.008 0.000 1.050 132 A CA -0.584 51.467 52.037 0.023 0.000 0.724 132 A CB 1.311 20.324 19.000 0.021 0.000 1.248 132 A HN 0.814 nan 8.150 nan 0.000 0.424 133 E N 1.509 121.698 120.200 -0.018 0.000 3.406 133 E HA 0.469 4.820 4.350 0.001 0.000 0.210 133 E C 0.135 176.677 176.600 -0.095 0.000 1.167 133 E CA 0.117 56.493 56.400 -0.039 0.000 1.132 133 E CB 0.964 30.646 29.700 -0.029 0.000 1.309 133 E HN 1.508 nan 8.360 nan 0.000 0.424 134 G N 1.177 109.901 108.800 -0.127 0.000 2.692 134 G HA2 -0.280 3.681 3.960 0.001 0.000 0.686 134 G HA3 -0.280 3.681 3.960 0.001 0.000 0.686 134 G C 0.111 174.879 174.900 -0.221 0.000 1.243 134 G CA -0.506 44.427 45.100 -0.278 0.000 0.782 134 G HN 0.378 nan 8.290 nan 0.000 0.625 135 F N 0.059 119.974 119.950 -0.059 0.000 2.494 135 F HA 0.126 4.653 4.527 0.001 0.000 0.298 135 F C 2.259 178.030 175.800 -0.047 0.000 1.106 135 F CA 1.176 59.137 58.000 -0.065 0.000 1.452 135 F CB -0.829 38.115 39.000 -0.094 0.000 1.085 135 F HN 0.671 nan 8.300 nan 0.000 0.569 136 S N -0.128 115.538 115.700 -0.057 0.000 2.561 136 S HA 0.494 4.964 4.470 0.001 0.000 0.225 136 S C 0.982 175.583 174.600 0.000 0.000 0.977 136 S CA 0.079 58.291 58.200 0.021 0.000 0.926 136 S CB -0.328 62.827 63.200 -0.075 0.000 0.769 136 S HN 0.562 nan 8.310 nan 0.000 0.533 137 A N 1.013 123.824 122.820 -0.016 0.000 3.422 137 A HA 0.595 4.916 4.320 0.001 0.000 0.271 137 A C -0.607 176.979 177.584 0.002 0.000 1.104 137 A CA -0.513 51.519 52.037 -0.009 0.000 0.899 137 A CB 0.554 19.538 19.000 -0.026 0.000 1.309 137 A HN 0.210 nan 8.150 nan 0.000 0.580 138 V N 1.552 121.476 119.914 0.018 0.000 2.350 138 V HA 0.509 4.629 4.120 0.001 0.000 0.276 138 V C 0.412 176.517 176.094 0.017 0.000 1.028 138 V CA -0.346 61.966 62.300 0.019 0.000 0.860 138 V CB 1.130 32.966 31.823 0.021 0.000 0.990 138 V HN 0.735 nan 8.190 nan 0.000 0.453 139 R N 4.425 124.940 120.500 0.025 0.000 2.494 139 R HA 0.564 4.904 4.340 0.001 0.000 0.305 139 R C -0.312 176.014 176.300 0.043 0.000 0.959 139 R CA -0.757 55.361 56.100 0.029 0.000 0.864 139 R CB 1.304 31.621 30.300 0.029 0.000 1.159 139 R HN 0.666 nan 8.270 nan 0.000 0.446 140 R N 3.868 124.394 120.500 0.043 0.000 2.298 140 R HA 0.244 4.585 4.340 0.001 0.000 0.310 140 R C -0.200 176.133 176.300 0.055 0.000 1.068 140 R CA -0.402 55.736 56.100 0.063 0.000 0.957 140 R CB 0.922 31.259 30.300 0.062 0.000 1.003 140 R HN 0.353 nan 8.270 nan 0.000 0.454 141 M N 2.867 122.506 119.600 0.066 0.000 2.180 141 M HA 0.151 4.631 4.480 0.001 0.000 0.358 141 M C 0.174 176.499 176.300 0.041 0.000 1.233 141 M CA -0.187 55.145 55.300 0.053 0.000 1.114 141 M CB 0.930 33.568 32.600 0.064 0.000 1.594 141 M HN 0.297 nan 8.290 nan 0.000 0.467 142 K N 3.153 123.571 120.400 0.030 0.000 2.437 142 K HA -0.075 4.245 4.320 0.001 0.000 0.277 142 K C -0.328 176.284 176.600 0.020 0.000 1.073 142 K CA 0.372 56.672 56.287 0.021 0.000 1.105 142 K CB -0.101 32.408 32.500 0.016 0.000 0.881 142 K HN 0.590 nan 8.250 nan 0.000 0.475 143 D N 3.658 124.068 120.400 0.016 0.000 2.708 143 D HA -0.198 4.442 4.640 0.001 0.000 0.236 143 D C -0.300 176.009 176.300 0.015 0.000 1.146 143 D CA 1.157 55.164 54.000 0.011 0.000 0.662 143 D CB -0.891 39.914 40.800 0.008 0.000 1.059 143 D HN 0.781 nan 8.370 nan 0.000 0.428 144 K N -2.716 117.699 120.400 0.025 0.000 3.274 144 K HA -0.219 4.102 4.320 0.001 0.000 0.300 144 K C 0.695 177.318 176.600 0.038 0.000 1.230 144 K CA 1.023 57.330 56.287 0.033 0.000 0.884 144 K CB -1.810 30.697 32.500 0.012 0.000 1.242 144 K HN 1.017 nan 8.250 nan 0.000 0.467 145 A N -1.249 121.592 122.820 0.035 0.000 2.832 145 A HA -0.113 4.208 4.320 0.001 0.000 0.280 145 A C 1.441 179.042 177.584 0.028 0.000 1.464 145 A CA 2.026 54.084 52.037 0.035 0.000 0.804 145 A CB -2.225 16.803 19.000 0.048 0.000 1.020 145 A HN 1.789 nan 8.150 nan 0.000 0.563 146 G N -2.236 106.575 108.800 0.019 0.000 2.179 146 G HA2 -0.006 3.954 3.960 0.001 0.000 0.260 146 G HA3 -0.006 3.954 3.960 0.001 0.000 0.260 146 G C 0.743 175.648 174.900 0.008 0.000 0.977 146 G CA 1.416 46.524 45.100 0.013 0.000 0.641 146 G HN 2.437 nan 8.290 nan 0.000 0.533 147 S N 0.605 116.310 115.700 0.009 0.000 2.585 147 S HA 0.425 4.896 4.470 0.001 0.000 0.273 147 S C 1.118 175.699 174.600 -0.031 0.000 1.339 147 S CA 0.715 58.910 58.200 -0.008 0.000 1.028 147 S CB 0.836 64.034 63.200 -0.004 0.000 0.906 147 S HN 0.616 nan 8.310 nan 0.000 0.528 148 D N 3.047 123.416 120.400 -0.051 0.000 2.427 148 D HA 0.082 4.723 4.640 0.001 0.000 0.224 148 D C 0.361 176.597 176.300 -0.108 0.000 1.157 148 D CA -0.512 53.453 54.000 -0.058 0.000 0.828 148 D CB -0.613 40.165 40.800 -0.038 0.000 0.974 148 D HN 0.363 nan 8.370 nan 0.000 0.498 149 L N 1.162 122.281 121.223 -0.173 0.000 2.640 149 L HA 0.073 4.413 4.340 0.001 0.000 0.280 149 L C -0.266 176.500 176.870 -0.173 0.000 1.229 149 L CA 0.743 55.403 54.840 -0.300 0.000 0.919 149 L CB 0.121 41.941 42.059 -0.398 0.000 1.168 149 L HN -0.128 nan 8.230 nan 0.000 0.496 150 K N 4.404 124.706 120.400 -0.162 0.000 2.400 150 K HA 0.906 5.227 4.320 0.001 0.000 0.246 150 K C -1.190 175.391 176.600 -0.031 0.000 0.995 150 K CA -0.544 55.707 56.287 -0.061 0.000 0.840 150 K CB 2.002 34.484 32.500 -0.031 0.000 1.293 150 K HN 0.611 nan 8.250 nan 0.000 0.445 151 A N 0.375 123.214 122.820 0.032 0.000 2.486 151 A HA 0.693 5.014 4.320 0.001 0.000 0.300 151 A C -1.001 176.616 177.584 0.054 0.000 1.048 151 A CA -0.730 51.339 52.037 0.053 0.000 0.696 151 A CB 1.336 20.440 19.000 0.174 0.000 1.278 151 A HN 0.470 nan 8.150 nan 0.000 0.405 152 V N -1.310 118.604 119.914 -0.001 0.000 2.823 152 V HA 1.019 5.140 4.120 0.001 0.000 0.312 152 V C -0.198 175.859 176.094 -0.061 0.000 1.072 152 V CA -0.257 62.052 62.300 0.014 0.000 0.937 152 V CB 1.194 33.028 31.823 0.020 0.000 1.013 152 V HN 2.295 nan 8.190 nan 0.000 0.430 153 A N 3.391 126.229 122.820 0.030 0.000 2.520 153 A HA 0.868 5.189 4.320 0.001 0.000 0.298 153 A C -0.983 176.727 177.584 0.210 0.000 1.051 153 A CA -0.590 51.472 52.037 0.041 0.000 0.690 153 A CB 2.213 21.255 19.000 0.070 0.000 1.281 153 A HN 1.105 nan 8.150 nan 0.000 0.402 154 Q N 1.003 120.922 119.800 0.198 0.000 2.309 154 Q HA 0.306 4.646 4.340 0.001 0.000 0.273 154 Q C -1.778 174.189 176.000 -0.055 0.000 1.040 154 Q CA -0.609 55.266 55.803 0.120 0.000 0.834 154 Q CB 1.817 30.557 28.738 0.003 0.000 1.345 154 Q HN 0.930 nan 8.270 nan 0.000 0.414 155 H N 4.922 123.699 119.070 -0.489 0.000 2.517 155 H HA 0.465 5.021 4.556 0.001 0.000 0.317 155 H C -1.052 173.990 175.328 -0.476 0.000 1.080 155 H CA -0.187 55.327 56.048 -0.891 0.000 1.301 155 H CB 0.681 29.556 29.762 -1.478 0.000 1.425 155 H HN 0.624 nan 8.280 nan 0.000 0.471 156 R N 3.615 123.701 120.500 -0.691 0.000 2.566 156 R HA 0.149 4.490 4.340 0.001 0.000 0.271 156 R C -0.658 175.379 176.300 -0.439 0.000 1.071 156 R CA -0.873 54.989 56.100 -0.397 0.000 0.915 156 R CB 0.413 30.572 30.300 -0.235 0.000 1.228 156 R HN 0.672 nan 8.270 nan 0.000 0.449 157 N N 0.834 119.372 118.700 -0.270 0.000 2.725 157 N HA -0.203 4.537 4.740 0.001 0.000 0.251 157 N C 0.833 176.194 175.510 -0.248 0.000 1.031 157 N CA 1.822 54.751 53.050 -0.202 0.000 0.720 157 N CB -1.230 37.160 38.487 -0.160 0.000 0.930 157 N HN 1.189 nan 8.380 nan 0.000 0.543 158 G N -1.233 107.391 108.800 -0.292 0.000 2.162 158 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 158 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 158 G C -0.188 174.477 174.900 -0.392 0.000 0.976 158 G CA 0.857 45.833 45.100 -0.206 0.000 0.655 158 G HN 0.599 nan 8.290 nan 0.000 0.533 159 E N -1.434 118.313 120.200 -0.754 0.000 2.256 159 E HA 0.509 4.860 4.350 0.001 0.000 0.267 159 E C -0.738 175.277 176.600 -0.974 0.000 0.892 159 E CA -1.054 54.946 56.400 -0.666 0.000 0.775 159 E CB 1.312 30.769 29.700 -0.405 0.000 1.207 159 E HN 0.273 nan 8.360 nan 0.000 0.420 160 W N 1.645 122.435 121.300 -0.849 0.000 2.315 160 W HA 0.259 4.919 4.660 0.001 0.000 0.316 160 W C -0.202 175.842 176.519 -0.793 0.000 1.211 160 W CA -0.265 56.538 57.345 -0.904 0.000 1.201 160 W CB 0.859 29.360 29.460 -1.600 0.000 1.184 160 W HN 0.396 nan 8.180 nan 0.000 0.544 161 N N 2.604 121.178 118.700 -0.209 0.000 2.483 161 N HA 0.451 5.191 4.740 0.001 0.000 0.267 161 N C -1.403 173.993 175.510 -0.190 0.000 0.998 161 N CA -0.607 52.323 53.050 -0.201 0.000 0.918 161 N CB 1.875 40.249 38.487 -0.188 0.000 1.215 161 N HN 0.204 nan 8.380 nan 0.000 0.500 162 V N 1.607 121.374 119.914 -0.246 0.000 2.789 162 V HA 0.668 4.788 4.120 0.001 0.000 0.311 162 V C -1.155 174.784 176.094 -0.259 0.000 1.073 162 V CA -0.703 61.380 62.300 -0.363 0.000 0.921 162 V CB 1.463 32.775 31.823 -0.851 0.000 1.009 162 V HN 0.564 nan 8.190 nan 0.000 0.426 163 I N 5.862 126.298 120.570 -0.224 0.000 2.378 163 I HA 0.451 4.622 4.170 0.001 0.000 0.291 163 I C -0.615 175.484 176.117 -0.030 0.000 0.992 163 I CA -0.546 60.675 61.300 -0.131 0.000 1.154 163 I CB 1.816 39.747 38.000 -0.115 0.000 1.315 163 I HN 0.490 nan 8.210 nan 0.000 0.448 164 L N 6.358 127.637 121.223 0.094 0.000 2.272 164 L HA 0.454 4.794 4.340 0.001 0.000 0.289 164 L C -0.607 176.322 176.870 0.098 0.000 1.032 164 L CA -0.365 54.555 54.840 0.133 0.000 0.810 164 L CB 1.533 43.826 42.059 0.391 0.000 1.205 164 L HN 0.626 nan 8.230 nan 0.000 0.422 165 C N 5.378 124.632 119.300 -0.077 0.000 2.455 165 C HA 0.729 5.189 4.460 0.001 0.000 0.320 165 C C -0.323 174.504 174.990 -0.271 0.000 1.226 165 C CA -0.453 58.530 59.018 -0.058 0.000 1.569 165 C CB 1.483 29.246 27.740 0.040 0.000 2.200 165 C HN 0.957 nan 8.230 nan 0.000 0.491 166 R N 3.793 124.165 120.500 -0.213 0.000 2.643 166 R HA 0.402 4.742 4.340 0.001 0.000 0.269 166 R C -0.569 175.714 176.300 -0.028 0.000 1.037 166 R CA -0.341 55.623 56.100 -0.226 0.000 0.894 166 R CB 2.110 32.130 30.300 -0.466 0.000 1.238 166 R HN 0.818 nan 8.270 nan 0.000 0.459 167 S N 3.017 118.706 115.700 -0.020 0.000 2.561 167 S HA -0.023 4.447 4.470 0.001 0.000 0.294 167 S C 1.660 176.286 174.600 0.044 0.000 1.294 167 S CA 0.319 58.531 58.200 0.020 0.000 1.055 167 S CB 0.496 63.701 63.200 0.008 0.000 0.819 167 S HN 0.530 nan 8.310 nan 0.000 0.503 168 M N 2.007 121.634 119.600 0.046 0.000 2.156 168 M HA -0.034 4.447 4.480 0.001 0.000 0.264 168 M C 1.033 177.344 176.300 0.019 0.000 1.067 168 M CA 0.815 56.136 55.300 0.035 0.000 1.131 168 M CB -0.367 32.236 32.600 0.004 0.000 1.368 168 M HN 0.672 nan 8.290 nan 0.000 0.416 169 A N 1.389 124.218 122.820 0.015 0.000 2.328 169 A HA 0.465 4.785 4.320 0.001 0.000 0.284 169 A C 0.252 177.845 177.584 0.015 0.000 1.160 169 A CA -0.300 51.743 52.037 0.010 0.000 0.818 169 A CB -0.034 18.970 19.000 0.008 0.000 1.087 169 A HN 0.457 nan 8.150 nan 0.000 0.504 170 T N -0.082 114.482 114.554 0.016 0.000 2.883 170 T HA 0.741 5.092 4.350 0.001 0.000 0.296 170 T C 0.407 175.117 174.700 0.018 0.000 1.117 170 T CA -0.107 62.006 62.100 0.021 0.000 1.006 170 T CB 1.294 70.183 68.868 0.036 0.000 1.191 170 T HN 1.162 nan 8.240 nan 0.000 0.508 171 G N -0.165 108.647 108.800 0.020 0.000 2.653 171 G HA2 0.396 4.356 3.960 0.001 0.000 0.265 171 G HA3 0.396 4.356 3.960 0.001 0.000 0.265 171 G C -0.380 174.532 174.900 0.020 0.000 1.237 171 G CA -0.562 44.549 45.100 0.018 0.000 0.946 171 G HN 1.029 nan 8.290 nan 0.000 0.522 172 D N -1.487 118.923 120.400 0.017 0.000 2.488 172 D HA 0.376 5.016 4.640 0.001 0.000 0.238 172 D C 1.398 177.713 176.300 0.024 0.000 1.138 172 D CA 1.791 55.801 54.000 0.017 0.000 0.873 172 D CB 0.276 41.084 40.800 0.014 0.000 1.183 172 D HN 0.906 nan 8.370 nan 0.000 0.458 173 G N 2.263 111.078 108.800 0.026 0.000 2.232 173 G HA2 -0.212 3.748 3.960 0.001 0.000 0.226 173 G HA3 -0.212 3.748 3.960 0.001 0.000 0.226 173 G C 0.141 175.072 174.900 0.050 0.000 0.996 173 G CA 0.127 45.248 45.100 0.034 0.000 0.626 173 G HN 0.506 nan 8.290 nan 0.000 0.509 174 L N 1.134 122.389 121.223 0.053 0.000 2.344 174 L HA 0.792 5.132 4.340 0.001 0.000 0.272 174 L C 1.182 178.075 176.870 0.038 0.000 1.035 174 L CA -0.721 54.164 54.840 0.076 0.000 0.807 174 L CB 1.652 43.770 42.059 0.098 0.000 1.237 174 L HN 0.311 nan 8.230 nan 0.000 0.442 175 A N 1.918 124.747 122.820 0.015 0.000 2.566 175 A HA 0.006 4.327 4.320 0.001 0.000 0.245 175 A C 0.175 177.697 177.584 -0.103 0.000 1.056 175 A CA 0.173 52.153 52.037 -0.094 0.000 0.757 175 A CB -0.211 18.588 19.000 -0.335 0.000 0.979 175 A HN 0.692 nan 8.150 nan 0.000 0.508 176 K N 2.734 123.089 120.400 -0.074 0.000 2.378 176 K HA 0.362 4.683 4.320 0.001 0.000 0.288 176 K C -0.886 175.671 176.600 -0.071 0.000 1.057 176 K CA 0.146 56.401 56.287 -0.053 0.000 0.971 176 K CB -0.026 32.454 32.500 -0.032 0.000 0.975 176 K HN 0.666 nan 8.250 nan 0.000 0.475 177 L N 6.041 127.229 121.223 -0.058 0.000 2.556 177 L HA 0.217 4.557 4.340 0.001 0.000 0.243 177 L C -0.363 176.479 176.870 -0.047 0.000 1.331 177 L CA -0.512 54.307 54.840 -0.036 0.000 0.927 177 L CB 1.027 43.073 42.059 -0.023 0.000 1.219 177 L HN 0.558 nan 8.230 nan 0.000 0.490 178 Q N 1.352 121.117 119.800 -0.057 0.000 2.259 178 Q HA 0.547 4.888 4.340 0.001 0.000 0.249 178 Q C 0.306 176.227 176.000 -0.131 0.000 0.914 178 Q CA -0.553 55.203 55.803 -0.078 0.000 0.904 178 Q CB 2.403 31.112 28.738 -0.048 0.000 1.213 178 Q HN 0.541 nan 8.270 nan 0.000 0.428 179 A N 1.228 123.945 122.820 -0.171 0.000 2.546 179 A HA 0.385 4.705 4.320 0.001 0.000 0.243 179 A C 1.192 178.731 177.584 -0.074 0.000 1.063 179 A CA 0.792 52.718 52.037 -0.185 0.000 0.757 179 A CB -0.547 18.389 19.000 -0.107 0.000 0.991 179 A HN 1.033 nan 8.150 nan 0.000 0.503 180 G N 1.375 110.144 108.800 -0.051 0.000 2.148 180 G HA2 0.051 4.012 3.960 0.001 0.000 0.254 180 G HA3 0.051 4.012 3.960 0.001 0.000 0.254 180 G C 0.749 175.628 174.900 -0.034 0.000 0.981 180 G CA 0.640 45.725 45.100 -0.026 0.000 0.670 180 G HN 1.931 nan 8.290 nan 0.000 0.528 181 G N -0.827 107.941 108.800 -0.054 0.000 2.552 181 G HA2 0.831 4.791 3.960 0.001 0.000 0.324 181 G HA3 0.831 4.791 3.960 0.001 0.000 0.324 181 G C -0.083 174.790 174.900 -0.045 0.000 1.217 181 G CA 0.386 45.461 45.100 -0.041 0.000 0.989 181 G HN 1.641 nan 8.290 nan 0.000 0.490 182 S N -1.060 114.629 115.700 -0.019 0.000 2.733 182 S HA 0.684 5.154 4.470 0.001 0.000 0.294 182 S C -0.317 174.305 174.600 0.036 0.000 1.149 182 S CA -0.366 57.834 58.200 -0.000 0.000 1.034 182 S CB 1.687 64.889 63.200 0.003 0.000 1.015 182 S HN 0.788 nan 8.310 nan 0.000 0.486 183 S N 2.476 118.243 115.700 0.112 0.000 2.589 183 S HA 0.735 5.205 4.470 0.001 0.000 0.272 183 S C -0.924 173.747 174.600 0.118 0.000 1.096 183 S CA -0.672 57.598 58.200 0.117 0.000 0.985 183 S CB 0.824 64.148 63.200 0.206 0.000 1.278 183 S HN 0.802 nan 8.310 nan 0.000 0.528 184 K N 0.211 120.621 120.400 0.017 0.000 2.512 184 K HA 0.614 4.935 4.320 0.001 0.000 0.263 184 K C -1.499 174.984 176.600 -0.196 0.000 0.966 184 K CA -0.586 55.644 56.287 -0.095 0.000 0.851 184 K CB 2.122 34.382 32.500 -0.399 0.000 1.395 184 K HN 0.617 nan 8.250 nan 0.000 0.440 185 I N 0.433 120.937 120.570 -0.110 0.000 2.827 185 I HA 0.648 4.818 4.170 0.001 0.000 0.298 185 I C -1.821 174.063 176.117 -0.388 0.000 1.235 185 I CA -0.438 60.575 61.300 -0.480 0.000 1.021 185 I CB 2.085 39.619 38.000 -0.776 0.000 1.259 185 I HN 0.856 nan 8.210 nan 0.000 0.427 186 A N 5.158 127.484 122.820 -0.823 0.000 2.594 186 A HA 0.882 5.202 4.320 0.001 0.000 0.291 186 A C -2.011 174.788 177.584 -1.308 0.000 1.105 186 A CA -0.384 51.114 52.037 -0.899 0.000 0.694 186 A CB 1.316 19.968 19.000 -0.580 0.000 1.291 186 A HN 0.509 nan 8.150 nan 0.000 0.410 187 F N -0.490 119.195 119.950 -0.442 0.000 2.588 187 F HA 0.808 5.335 4.527 0.001 0.000 0.314 187 F C 0.454 176.075 175.800 -0.299 0.000 1.069 187 F CA -0.289 57.479 58.000 -0.386 0.000 0.931 187 F CB 2.523 41.241 39.000 -0.470 0.000 1.260 187 F HN 0.871 nan 8.300 nan 0.000 0.465 188 A N 1.106 123.850 122.820 -0.127 0.000 2.454 188 A HA 0.893 5.213 4.320 0.001 0.000 0.302 188 A C -1.872 175.450 177.584 -0.436 0.000 1.079 188 A CA -0.930 50.890 52.037 -0.362 0.000 0.731 188 A CB 2.058 20.677 19.000 -0.636 0.000 1.299 188 A HN 0.758 nan 8.150 nan 0.000 0.413 189 V N 1.686 121.260 119.914 -0.566 0.000 2.888 189 V HA 0.705 4.825 4.120 0.001 0.000 0.309 189 V C -1.854 174.037 176.094 -0.339 0.000 1.114 189 V CA -0.625 61.420 62.300 -0.425 0.000 0.940 189 V CB 1.861 33.312 31.823 -0.619 0.000 1.021 189 V HN 0.846 nan 8.190 nan 0.000 0.426 190 W N 3.667 124.933 121.300 -0.058 0.000 2.532 190 W HA 0.454 5.114 4.660 0.001 0.000 0.321 190 W C 0.038 176.630 176.519 0.121 0.000 1.037 190 W CA -0.638 56.727 57.345 0.033 0.000 1.220 190 W CB 2.127 31.626 29.460 0.064 0.000 1.361 190 W HN 0.578 nan 8.180 nan 0.000 0.468 191 S N 1.747 117.638 115.700 0.319 0.000 2.399 191 S HA 0.321 4.791 4.470 0.001 0.000 0.301 191 S C 1.188 175.906 174.600 0.197 0.000 1.093 191 S CA 0.176 58.553 58.200 0.294 0.000 1.077 191 S CB 0.704 64.030 63.200 0.210 0.000 0.980 191 S HN 0.647 nan 8.310 nan 0.000 0.494 192 G N 4.101 113.025 108.800 0.208 0.000 2.432 192 G HA2 -0.102 3.858 3.960 0.001 0.000 0.219 192 G HA3 -0.102 3.858 3.960 0.001 0.000 0.219 192 G C 1.364 176.153 174.900 -0.185 0.000 1.135 192 G CA 0.636 45.807 45.100 0.118 0.000 0.767 192 G HN 0.856 nan 8.290 nan 0.000 0.550 193 G N 0.425 108.833 108.800 -0.653 0.000 2.462 193 G HA2 -0.236 3.724 3.960 0.001 0.000 0.220 193 G HA3 -0.236 3.724 3.960 0.001 0.000 0.220 193 G C 1.411 176.208 174.900 -0.171 0.000 1.121 193 G CA 0.966 45.605 45.100 -0.769 0.000 0.758 193 G HN 0.511 nan 8.290 nan 0.000 0.559 194 N N 0.125 118.788 118.700 -0.062 0.000 2.279 194 N HA 0.341 5.081 4.740 0.001 0.000 0.226 194 N C 0.991 176.473 175.510 -0.047 0.000 1.126 194 N CA 0.572 53.616 53.050 -0.010 0.000 0.846 194 N CB -0.153 38.349 38.487 0.026 0.000 1.050 194 N HN 0.392 nan 8.380 nan 0.000 0.502 195 A N 0.117 122.894 122.820 -0.073 0.000 2.745 195 A HA -0.235 4.086 4.320 0.001 0.000 0.296 195 A C -0.298 176.992 177.584 -0.489 0.000 1.500 195 A CA 0.837 52.664 52.037 -0.350 0.000 0.766 195 A CB -2.242 16.599 19.000 -0.266 0.000 1.030 195 A HN 0.558 nan 8.150 nan 0.000 0.489 196 E N 0.140 120.232 120.200 -0.181 0.000 2.174 196 E HA 0.609 4.960 4.350 0.001 0.000 0.282 196 E C 0.552 177.237 176.600 0.142 0.000 0.992 196 E CA -0.614 55.799 56.400 0.022 0.000 0.803 196 E CB 0.956 30.766 29.700 0.183 0.000 1.090 196 E HN 0.685 nan 8.360 nan 0.000 0.396 197 R N 1.297 121.894 120.500 0.162 0.000 2.756 197 R HA 0.310 4.651 4.340 0.001 0.000 0.273 197 R C 0.094 176.514 176.300 0.199 0.000 1.030 197 R CA 0.054 56.206 56.100 0.087 0.000 0.887 197 R CB -0.052 30.245 30.300 -0.004 0.000 1.274 197 R HN 0.711 nan 8.270 nan 0.000 0.461 198 S N -0.369 115.393 115.700 0.104 0.000 4.046 198 S HA -0.299 4.172 4.470 0.001 0.000 0.572 198 S C 1.305 176.034 174.600 0.215 0.000 2.022 198 S CA 2.070 60.330 58.200 0.101 0.000 4.201 198 S CB -1.972 61.234 63.200 0.010 0.000 0.438 198 S HN 1.662 nan 8.310 nan 0.000 0.618 199 G N 1.259 110.060 108.800 0.002 0.000 2.777 199 G HA2 0.225 4.186 3.960 0.001 0.000 0.211 199 G HA3 0.225 4.186 3.960 0.001 0.000 0.211 199 G C 0.755 175.524 174.900 -0.218 0.000 1.149 199 G CA 0.216 45.235 45.100 -0.136 0.000 0.785 199 G HN 0.788 nan 8.290 nan 0.000 0.536 200 R N 1.517 121.919 120.500 -0.163 0.000 2.357 200 R HA 0.331 4.672 4.340 0.001 0.000 0.330 200 R C 0.076 176.321 176.300 -0.091 0.000 1.102 200 R CA 0.447 56.429 56.100 -0.197 0.000 0.974 200 R CB -0.004 30.207 30.300 -0.148 0.000 1.002 200 R HN 0.492 nan 8.270 nan 0.000 0.463 201 K N -0.515 119.814 120.400 -0.119 0.000 2.842 201 K HA 0.214 4.535 4.320 0.001 0.000 0.293 201 K C -1.398 175.127 176.600 -0.126 0.000 1.068 201 K CA -0.986 55.115 56.287 -0.311 0.000 0.827 201 K CB 0.625 32.542 32.500 -0.972 0.000 1.524 201 K HN 0.369 nan 8.250 nan 0.000 0.368 202 S N -0.255 115.330 115.700 -0.191 0.000 2.638 202 S HA 0.776 5.247 4.470 0.001 0.000 0.298 202 S C -0.785 173.790 174.600 -0.042 0.000 1.111 202 S CA -0.558 57.613 58.200 -0.048 0.000 1.027 202 S CB 0.586 63.739 63.200 -0.078 0.000 1.064 202 S HN 0.789 nan 8.310 nan 0.000 0.525 203 Y N -1.319 118.887 120.300 -0.155 0.000 2.597 203 Y HA 0.679 5.230 4.550 0.001 0.000 0.340 203 Y C 0.573 176.464 175.900 -0.015 0.000 1.097 203 Y CA -0.851 57.156 58.100 -0.155 0.000 1.037 203 Y CB 0.793 39.141 38.460 -0.186 0.000 1.305 203 Y HN 0.669 nan 8.280 nan 0.000 0.463 204 S N 0.409 115.977 115.700 -0.220 0.000 2.522 204 S HA 0.480 4.951 4.470 0.001 0.000 0.227 204 S C 1.041 175.522 174.600 -0.198 0.000 0.986 204 S CA 0.591 58.697 58.200 -0.157 0.000 0.929 204 S CB -0.986 62.140 63.200 -0.123 0.000 0.769 204 S HN 2.226 nan 8.310 nan 0.000 0.529 205 G N 0.960 109.353 108.800 -0.679 0.000 2.445 205 G HA2 -0.114 3.846 3.960 0.001 0.000 0.212 205 G HA3 -0.114 3.846 3.960 0.001 0.000 0.212 205 G C -0.689 174.116 174.900 -0.158 0.000 1.217 205 G CA -0.116 44.660 45.100 -0.541 0.000 1.002 205 G HN 0.570 nan 8.290 nan 0.000 0.574 206 E N -0.202 119.947 120.200 -0.085 0.000 2.392 206 E HA 0.582 4.932 4.350 0.001 0.000 0.256 206 E C 0.211 176.786 176.600 -0.042 0.000 1.145 206 E CA -0.659 55.695 56.400 -0.076 0.000 0.929 206 E CB -0.009 29.688 29.700 -0.005 0.000 0.998 206 E HN 0.377 nan 8.360 nan 0.000 0.442 207 F N 1.741 121.672 119.950 -0.031 0.000 2.623 207 F HA 0.053 4.580 4.527 0.001 0.000 0.383 207 F C 0.549 176.354 175.800 0.008 0.000 1.077 207 F CA 0.067 58.031 58.000 -0.061 0.000 1.268 207 F CB -0.044 38.922 39.000 -0.055 0.000 1.053 207 F HN 0.193 nan 8.300 nan 0.000 0.571 208 V N 0.379 120.449 119.914 0.259 0.000 2.850 208 V HA 0.511 4.631 4.120 0.001 0.000 0.315 208 V C -0.119 176.107 176.094 0.219 0.000 1.064 208 V CA -1.307 61.137 62.300 0.241 0.000 0.979 208 V CB 1.557 33.578 31.823 0.330 0.000 1.039 208 V HN 0.496 nan 8.190 nan 0.000 0.452 209 D N 1.686 122.200 120.400 0.190 0.000 2.472 209 D HA 0.193 4.834 4.640 0.001 0.000 0.237 209 D C -0.882 175.591 176.300 0.288 0.000 1.141 209 D CA 0.886 54.993 54.000 0.178 0.000 0.875 209 D CB 0.646 41.519 40.800 0.123 0.000 1.192 209 D HN 0.639 nan 8.370 nan 0.000 0.450 210 F N 2.185 122.185 119.950 0.083 0.000 2.532 210 F HA 0.196 4.723 4.527 0.001 0.000 0.365 210 F C -0.344 175.512 175.800 0.093 0.000 1.112 210 F CA -0.776 57.295 58.000 0.119 0.000 1.082 210 F CB 0.781 39.865 39.000 0.140 0.000 1.319 210 F HN 0.108 nan 8.300 nan 0.000 0.457 211 E N 6.610 126.689 120.200 -0.202 0.000 2.167 211 E HA 0.368 4.718 4.350 0.001 0.000 0.284 211 E C -0.533 175.862 176.600 -0.342 0.000 1.016 211 E CA -0.424 55.860 56.400 -0.193 0.000 0.817 211 E CB 1.807 31.459 29.700 -0.080 0.000 1.080 211 E HN 0.502 nan 8.360 nan 0.000 0.397 212 I N 5.195 125.605 120.570 -0.267 0.000 2.306 212 I HA 0.171 4.341 4.170 0.001 0.000 0.288 212 I C 0.135 176.212 176.117 -0.067 0.000 1.036 212 I CA -0.380 60.783 61.300 -0.228 0.000 1.221 212 I CB 0.182 38.026 38.000 -0.260 0.000 1.385 212 I HN 0.344 nan 8.210 nan 0.000 0.472 213 L N 6.699 127.961 121.223 0.066 0.000 2.475 213 L HA 0.343 4.683 4.340 0.001 0.000 0.253 213 L C 0.343 177.320 176.870 0.179 0.000 1.198 213 L CA -0.325 54.569 54.840 0.091 0.000 0.814 213 L CB 0.645 42.737 42.059 0.055 0.000 1.134 213 L HN 0.727 nan 8.230 nan 0.000 0.478 214 K N 0.000 120.453 120.400 0.088 0.000 2.780 214 K HA 0.000 4.321 4.320 0.001 0.000 0.191 214 K CA 0.000 56.331 56.287 0.074 0.000 0.838 214 K CB 0.000 32.565 32.500 0.108 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543