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 2oby_1_C DATA FIRST_RESID -1 DATA SEQUENCE IPMLAVHFDK PGGPENLYVK EVAKPSPGEG EVLLKVAASA LNRADLMQRQ DATA SEQUENCE GQYDPPPGAS NILGLEASGH VAELGPGCQG HWKIGDTAMA LLPGGGQAQY DATA SEQUENCE VTVPEGLLMP IPEGLTLTQA AAIPEAWLTA FQLLHLVGNV QAGDYVLIHA DATA SEQUENCE GLSGVGTAAI QLTRMAGAIP LVTAGSQKKL QMAEKLGAAA GFNYKKEDFS DATA SEQUENCE EATLKFTKGA GVNLILDCIG GSYWEKNVNC LALDGRWVLY GLMGGGDING DATA SEQUENCE PLFSKLLFKR GSLITSLLRS RDNKYKQMLV NAFTEQILPH FSTEGPQRLL DATA SEQUENCE PVLDRIYPVT EIQEAHKYME ANKNIGKIVL ELPQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 -1 I C 0.000 176.077 176.117 -0.066 0.000 1.063 -1 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 -1 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 0 P HA 0.547 nan 4.420 nan 0.000 0.272 0 P C -1.001 176.284 177.300 -0.024 0.000 1.223 0 P CA -0.499 62.581 63.100 -0.035 0.000 0.784 0 P CB 0.687 32.375 31.700 -0.020 0.000 0.923 1 M N 1.962 121.559 119.600 -0.005 0.000 2.325 1 M HA 0.293 4.775 4.480 0.004 0.000 0.285 1 M C -1.957 174.361 176.300 0.030 0.000 1.119 1 M CA -0.707 54.620 55.300 0.045 0.000 0.959 1 M CB 1.342 33.975 32.600 0.056 0.000 1.737 1 M HN 0.101 nan 8.290 nan 0.000 0.486 2 L N 4.086 125.338 121.223 0.048 0.000 2.380 2 L HA 0.798 5.140 4.340 0.004 0.000 0.273 2 L C -0.067 176.806 176.870 0.006 0.000 1.138 2 L CA -0.209 54.641 54.840 0.017 0.000 0.832 2 L CB 1.235 43.308 42.059 0.022 0.000 1.124 2 L HN 0.860 nan 8.230 nan 0.000 0.454 3 A N 2.995 125.799 122.820 -0.026 0.000 2.589 3 A HA 0.580 4.902 4.320 0.004 0.000 0.296 3 A C -0.913 176.640 177.584 -0.052 0.000 1.062 3 A CA -0.543 51.475 52.037 -0.030 0.000 0.686 3 A CB 1.259 20.237 19.000 -0.037 0.000 1.282 3 A HN 0.287 nan 8.150 nan 0.000 0.404 4 V N 2.007 121.906 119.914 -0.026 0.000 2.763 4 V HA 0.391 4.514 4.120 0.004 0.000 0.306 4 V C 0.249 176.328 176.094 -0.024 0.000 1.059 4 V CA 0.895 63.178 62.300 -0.029 0.000 1.138 4 V CB 0.789 32.620 31.823 0.013 0.000 0.940 4 V HN 1.111 nan 8.190 nan 0.000 0.489 5 H N 3.532 122.452 119.070 -0.250 0.000 3.068 5 H HA 0.642 5.200 4.556 0.004 0.000 0.342 5 H C -1.317 173.876 175.328 -0.226 0.000 1.284 5 H CA -0.922 54.909 56.048 -0.362 0.000 1.181 5 H CB 1.663 31.100 29.762 -0.542 0.000 1.898 5 H HN 0.487 nan 8.280 nan 0.000 0.540 6 F N 1.145 120.602 119.950 -0.821 0.000 2.581 6 F HA 0.426 4.956 4.527 0.004 0.000 0.311 6 F C -0.186 175.316 175.800 -0.497 0.000 1.113 6 F CA -0.883 56.886 58.000 -0.386 0.000 0.935 6 F CB 1.168 40.054 39.000 -0.189 0.000 1.232 6 F HN 0.364 nan 8.300 nan 0.000 0.445 7 D N 1.500 121.938 120.400 0.062 0.000 2.106 7 D HA 0.021 4.663 4.640 0.004 0.000 0.203 7 D C -0.030 176.331 176.300 0.101 0.000 0.977 7 D CA 1.461 55.509 54.000 0.080 0.000 0.844 7 D CB 0.172 41.092 40.800 0.200 0.000 1.002 7 D HN 0.523 nan 8.370 nan 0.000 0.461 8 K N 0.901 121.412 120.400 0.184 0.000 2.203 8 K HA 0.388 4.710 4.320 0.004 0.000 0.251 8 K C -2.529 174.207 176.600 0.227 0.000 0.944 8 K CA -1.801 54.590 56.287 0.173 0.000 0.829 8 K CB 2.322 34.881 32.500 0.099 0.000 1.125 8 K HN -0.063 nan 8.250 nan 0.000 0.430 9 P HA 0.206 nan 4.420 nan 0.000 0.275 9 P C -0.321 176.963 177.300 -0.028 0.000 1.227 9 P CA 0.018 63.146 63.100 0.046 0.000 0.781 9 P CB 1.464 33.206 31.700 0.070 0.000 0.906 10 G N 1.157 109.888 108.800 -0.116 0.000 2.498 10 G HA2 0.454 4.417 3.960 0.004 0.000 0.181 10 G HA3 0.454 4.417 3.960 0.004 0.000 0.181 10 G C -0.321 174.516 174.900 -0.104 0.000 1.169 10 G CA -0.032 45.021 45.100 -0.078 0.000 0.992 10 G HN 0.644 nan 8.290 nan 0.000 0.490 11 G N -0.085 108.676 108.800 -0.066 0.000 2.588 11 G HA2 0.533 4.495 3.960 0.004 0.000 0.278 11 G HA3 0.533 4.495 3.960 0.004 0.000 0.278 11 G C -0.745 174.113 174.900 -0.070 0.000 1.307 11 G CA -0.033 45.035 45.100 -0.054 0.000 1.016 11 G HN 0.435 nan 8.290 nan 0.000 0.503 12 P HA -0.079 nan 4.420 nan 0.000 0.223 12 P C 1.452 178.719 177.300 -0.055 0.000 1.151 12 P CA 1.098 64.165 63.100 -0.055 0.000 0.787 12 P CB 0.138 31.846 31.700 0.012 0.000 0.788 13 E N 0.413 120.597 120.200 -0.026 0.000 2.204 13 E HA -0.186 4.166 4.350 0.004 0.000 0.195 13 E C 1.159 177.763 176.600 0.008 0.000 0.990 13 E CA 1.030 57.426 56.400 -0.008 0.000 0.821 13 E CB -1.195 28.503 29.700 -0.004 0.000 0.750 13 E HN 0.191 nan 8.360 nan 0.000 0.477 14 N N 0.954 119.657 118.700 0.005 0.000 2.381 14 N HA 0.020 4.762 4.740 0.004 0.000 0.182 14 N C 0.673 176.286 175.510 0.171 0.000 1.025 14 N CA 0.362 53.451 53.050 0.065 0.000 0.888 14 N CB -0.194 38.319 38.487 0.045 0.000 0.965 14 N HN 0.228 nan 8.380 nan 0.000 0.438 15 L N 1.339 122.608 121.223 0.077 0.000 2.453 15 L HA 0.085 4.428 4.340 0.004 0.000 0.272 15 L C -0.221 176.793 176.870 0.240 0.000 1.182 15 L CA -0.106 54.792 54.840 0.097 0.000 0.858 15 L CB 0.040 42.013 42.059 -0.143 0.000 1.120 15 L HN 0.220 nan 8.230 nan 0.000 0.474 16 Y N 0.593 120.916 120.300 0.037 0.000 2.725 16 Y HA 0.663 5.216 4.550 0.005 0.000 0.333 16 Y C -1.225 174.714 175.900 0.066 0.000 1.242 16 Y CA -1.543 56.583 58.100 0.042 0.000 1.059 16 Y CB 0.827 39.318 38.460 0.051 0.000 1.306 16 Y HN 0.062 nan 8.280 nan 0.000 0.454 17 V N 2.395 122.343 119.914 0.057 0.000 2.394 17 V HA 0.522 4.644 4.120 0.004 0.000 0.282 17 V C -0.243 175.828 176.094 -0.038 0.000 1.031 17 V CA -0.610 61.667 62.300 -0.038 0.000 0.881 17 V CB 0.898 32.740 31.823 0.032 0.000 0.982 17 V HN 0.792 nan 8.190 nan 0.000 0.451 18 K N 3.205 123.512 120.400 -0.154 0.000 2.400 18 K HA 0.548 4.871 4.320 0.004 0.000 0.246 18 K C -0.620 175.928 176.600 -0.086 0.000 0.995 18 K CA -0.775 55.445 56.287 -0.113 0.000 0.840 18 K CB 2.215 34.536 32.500 -0.299 0.000 1.293 18 K HN 0.692 nan 8.250 nan 0.000 0.445 19 E N 1.661 121.828 120.200 -0.056 0.000 2.229 19 E HA 0.238 4.590 4.350 0.004 0.000 0.283 19 E C -0.725 175.816 176.600 -0.098 0.000 1.030 19 E CA -0.636 55.732 56.400 -0.054 0.000 0.836 19 E CB 1.487 31.172 29.700 -0.025 0.000 1.068 19 E HN 0.284 nan 8.360 nan 0.000 0.401 20 V N 0.854 120.712 119.914 -0.094 0.000 3.158 20 V HA 0.566 4.688 4.120 0.004 0.000 0.315 20 V C -0.043 176.007 176.094 -0.072 0.000 1.148 20 V CA -1.331 60.902 62.300 -0.112 0.000 1.042 20 V CB 1.699 33.441 31.823 -0.135 0.000 1.101 20 V HN 0.746 nan 8.190 nan 0.000 0.448 21 A N 0.939 123.717 122.820 -0.072 0.000 2.451 21 A HA 0.311 4.633 4.320 0.004 0.000 0.266 21 A C 0.284 177.836 177.584 -0.055 0.000 1.119 21 A CA 0.077 52.079 52.037 -0.060 0.000 0.786 21 A CB -0.288 18.679 19.000 -0.055 0.000 1.061 21 A HN 0.795 nan 8.150 nan 0.000 0.503 22 K N 4.362 124.721 120.400 -0.068 0.000 2.412 22 K HA 0.217 4.539 4.320 0.004 0.000 0.284 22 K C -1.934 174.617 176.600 -0.081 0.000 1.046 22 K CA -1.096 55.138 56.287 -0.089 0.000 0.999 22 K CB 0.427 32.816 32.500 -0.184 0.000 0.941 22 K HN 0.591 nan 8.250 nan 0.000 0.474 23 P HA 0.156 nan 4.420 nan 0.000 0.279 23 P C -0.897 176.374 177.300 -0.049 0.000 1.282 23 P CA -0.660 62.417 63.100 -0.039 0.000 0.788 23 P CB 1.296 32.987 31.700 -0.013 0.000 1.139 24 S N -1.040 114.640 115.700 -0.034 0.000 2.595 24 S HA 0.649 5.121 4.470 0.004 0.000 0.281 24 S C -2.498 172.092 174.600 -0.016 0.000 1.117 24 S CA -1.467 56.714 58.200 -0.032 0.000 0.873 24 S CB 0.734 63.913 63.200 -0.035 0.000 1.108 24 S HN 0.256 nan 8.310 nan 0.000 0.477 25 P HA 0.481 nan 4.420 nan 0.000 0.291 25 P C -0.699 176.600 177.300 -0.002 0.000 1.287 25 P CA -0.131 62.967 63.100 -0.003 0.000 0.767 25 P CB 0.262 31.963 31.700 0.001 0.000 1.290 26 G N -0.871 107.931 108.800 0.003 0.000 3.021 26 G HA2 0.364 4.326 3.960 0.004 0.000 0.243 26 G HA3 0.364 4.326 3.960 0.004 0.000 0.243 26 G C -1.284 173.622 174.900 0.011 0.000 3.652 26 G CA -0.354 44.749 45.100 0.005 0.000 0.499 26 G HN 0.504 nan 8.290 nan 0.000 0.342 27 E N 0.052 120.260 120.200 0.014 0.000 6.456 27 E HA 0.177 4.530 4.350 0.004 0.000 0.224 27 E C 1.314 177.928 176.600 0.024 0.000 1.370 27 E CA 2.203 58.615 56.400 0.019 0.000 1.397 27 E CB -0.906 28.805 29.700 0.017 0.000 0.962 27 E HN 2.512 nan 8.360 nan 0.000 0.301 28 G N 2.726 111.545 108.800 0.032 0.000 2.160 28 G HA2 -0.312 3.651 3.960 0.004 0.000 0.251 28 G HA3 -0.312 3.651 3.960 0.004 0.000 0.251 28 G C 0.017 174.940 174.900 0.038 0.000 1.008 28 G CA 0.858 45.983 45.100 0.043 0.000 0.724 28 G HN 0.862 nan 8.290 nan 0.000 0.514 29 E N -1.520 118.695 120.200 0.026 0.000 2.416 29 E HA 0.785 5.137 4.350 0.004 0.000 0.273 29 E C -0.182 176.419 176.600 0.003 0.000 0.935 29 E CA -0.795 55.610 56.400 0.009 0.000 0.784 29 E CB 2.604 32.305 29.700 0.002 0.000 1.301 29 E HN 0.914 nan 8.360 nan 0.000 0.454 30 V N -1.206 118.695 119.914 -0.023 0.000 3.074 30 V HA 0.618 4.741 4.120 0.004 0.000 0.314 30 V C -0.969 175.110 176.094 -0.026 0.000 1.117 30 V CA -1.245 61.039 62.300 -0.025 0.000 1.014 30 V CB 1.643 33.432 31.823 -0.057 0.000 1.057 30 V HN 0.650 nan 8.190 nan 0.000 0.438 31 L N 2.636 123.859 121.223 0.000 0.000 2.264 31 L HA 0.625 4.968 4.340 0.004 0.000 0.287 31 L C -0.566 176.333 176.870 0.049 0.000 1.039 31 L CA -0.331 54.530 54.840 0.036 0.000 0.829 31 L CB 0.790 42.885 42.059 0.060 0.000 1.211 31 L HN 0.803 nan 8.230 nan 0.000 0.427 32 L N 5.302 126.532 121.223 0.012 0.000 2.290 32 L HA 0.360 4.703 4.340 0.004 0.000 0.284 32 L C 0.071 176.924 176.870 -0.028 0.000 1.078 32 L CA 0.097 54.916 54.840 -0.034 0.000 0.815 32 L CB 0.470 42.468 42.059 -0.102 0.000 1.162 32 L HN 0.455 nan 8.230 nan 0.000 0.435 33 K N 4.972 125.329 120.400 -0.073 0.000 2.262 33 K HA 0.183 4.505 4.320 0.004 0.000 0.288 33 K C -1.175 175.290 176.600 -0.224 0.000 1.090 33 K CA -0.349 55.759 56.287 -0.300 0.000 0.918 33 K CB 0.390 32.748 32.500 -0.236 0.000 1.139 33 K HN 0.490 nan 8.250 nan 0.000 0.462 34 V N 5.129 124.891 119.914 -0.252 0.000 2.403 34 V HA -0.033 4.090 4.120 0.004 0.000 0.265 34 V C 1.529 177.546 176.094 -0.127 0.000 1.034 34 V CA 0.265 62.472 62.300 -0.154 0.000 1.036 34 V CB 0.381 32.135 31.823 -0.115 0.000 1.032 34 V HN 0.825 nan 8.190 nan 0.000 0.478 35 A N 4.569 127.329 122.820 -0.099 0.000 1.898 35 A HA 0.559 4.882 4.320 0.004 0.000 0.214 35 A C 1.128 178.678 177.584 -0.056 0.000 1.183 35 A CA 1.205 53.202 52.037 -0.066 0.000 0.622 35 A CB 0.078 19.032 19.000 -0.076 0.000 0.824 35 A HN 1.210 nan 8.150 nan 0.000 0.444 36 A N -1.939 120.843 122.820 -0.063 0.000 2.604 36 A HA 0.659 4.982 4.320 0.004 0.000 0.295 36 A C -0.467 177.094 177.584 -0.039 0.000 1.067 36 A CA 0.285 52.298 52.037 -0.040 0.000 0.683 36 A CB 0.892 19.871 19.000 -0.034 0.000 1.281 36 A HN 0.741 nan 8.150 nan 0.000 0.407 37 S N -0.664 115.027 115.700 -0.015 0.000 2.661 37 S HA 0.893 5.366 4.470 0.004 0.000 0.285 37 S C -0.634 173.974 174.600 0.013 0.000 1.138 37 S CA 0.198 58.393 58.200 -0.009 0.000 0.855 37 S CB 1.737 64.933 63.200 -0.005 0.000 1.136 37 S HN 2.282 nan 8.310 nan 0.000 0.484 38 A N 1.810 124.639 122.820 0.015 0.000 2.380 38 A HA 0.778 5.100 4.320 0.004 0.000 0.315 38 A C -1.119 176.479 177.584 0.023 0.000 1.101 38 A CA -0.687 51.368 52.037 0.030 0.000 0.771 38 A CB 0.821 19.841 19.000 0.034 0.000 1.287 38 A HN 0.797 nan 8.150 nan 0.000 0.436 39 L N 2.360 123.596 121.223 0.022 0.000 2.326 39 L HA 0.327 4.670 4.340 0.004 0.000 0.278 39 L C -0.018 176.836 176.870 -0.027 0.000 1.092 39 L CA -0.328 54.498 54.840 -0.022 0.000 0.810 39 L CB 0.804 42.826 42.059 -0.062 0.000 1.153 39 L HN 0.774 nan 8.230 nan 0.000 0.439 40 N N 1.566 120.232 118.700 -0.057 0.000 2.577 40 N HA 0.295 5.037 4.740 0.004 0.000 0.285 40 N C 0.187 175.646 175.510 -0.086 0.000 1.309 40 N CA -0.836 52.185 53.050 -0.048 0.000 0.798 40 N CB 1.794 40.261 38.487 -0.035 0.000 1.463 40 N HN 0.379 nan 8.380 nan 0.000 0.518 41 R N 0.985 121.451 120.500 -0.058 0.000 2.148 41 R HA 0.058 4.401 4.340 0.004 0.000 0.227 41 R C 1.882 178.144 176.300 -0.063 0.000 1.103 41 R CA 1.578 57.642 56.100 -0.061 0.000 0.983 41 R CB -0.665 29.618 30.300 -0.029 0.000 0.874 41 R HN 0.727 nan 8.270 nan 0.000 0.451 42 A N 0.605 123.368 122.820 -0.095 0.000 1.940 42 A HA -0.200 4.122 4.320 0.004 0.000 0.219 42 A C 1.513 179.008 177.584 -0.147 0.000 1.176 42 A CA 2.028 53.943 52.037 -0.203 0.000 0.631 42 A CB -0.605 18.138 19.000 -0.428 0.000 0.814 42 A HN 0.347 nan 8.150 nan 0.000 0.446 43 D N 0.048 120.381 120.400 -0.111 0.000 2.149 43 D HA -0.146 4.497 4.640 0.004 0.000 0.198 43 D C 1.825 178.119 176.300 -0.011 0.000 0.990 43 D CA 1.105 55.080 54.000 -0.041 0.000 0.839 43 D CB -0.301 40.463 40.800 -0.060 0.000 0.948 43 D HN 0.498 nan 8.370 nan 0.000 0.460 44 L N -0.506 120.667 121.223 -0.082 0.000 2.044 44 L HA -0.069 4.274 4.340 0.004 0.000 0.205 44 L C 2.401 179.258 176.870 -0.022 0.000 1.075 44 L CA 0.844 55.656 54.840 -0.047 0.000 0.747 44 L CB -0.294 41.718 42.059 -0.079 0.000 0.903 44 L HN 0.027 nan 8.230 nan 0.000 0.435 45 M N -0.934 118.672 119.600 0.009 0.000 2.254 45 M HA -0.202 4.281 4.480 0.004 0.000 0.265 45 M C 2.301 178.645 176.300 0.074 0.000 1.066 45 M CA 1.420 56.756 55.300 0.059 0.000 1.123 45 M CB -0.255 32.438 32.600 0.155 0.000 1.388 45 M HN 0.243 nan 8.290 nan 0.000 0.425 46 Q N 1.278 121.116 119.800 0.063 0.000 2.079 46 Q HA -0.200 4.143 4.340 0.004 0.000 0.200 46 Q C 1.989 177.987 176.000 -0.003 0.000 0.974 46 Q CA 1.801 57.657 55.803 0.088 0.000 0.840 46 Q CB 0.052 28.837 28.738 0.078 0.000 0.898 46 Q HN 0.581 nan 8.270 nan 0.000 0.430 47 R N -0.578 119.789 120.500 -0.220 0.000 2.236 47 R HA -0.035 4.308 4.340 0.004 0.000 0.208 47 R C 1.862 177.881 176.300 -0.469 0.000 1.036 47 R CA 1.223 56.848 56.100 -0.792 0.000 1.001 47 R CB -0.124 29.572 30.300 -1.006 0.000 0.896 47 R HN 0.297 nan 8.270 nan 0.000 0.464 48 Q N 0.028 119.709 119.800 -0.198 0.000 2.187 48 Q HA 0.104 4.447 4.340 0.004 0.000 0.199 48 Q C 0.974 176.948 176.000 -0.043 0.000 0.957 48 Q CA 1.245 56.985 55.803 -0.105 0.000 0.857 48 Q CB 0.448 29.153 28.738 -0.055 0.000 0.929 48 Q HN 0.726 nan 8.270 nan 0.000 0.453 49 G N -0.325 108.473 108.800 -0.004 0.000 2.480 49 G HA2 -0.224 3.739 3.960 0.004 0.000 0.193 49 G HA3 -0.224 3.739 3.960 0.004 0.000 0.193 49 G C 0.866 175.801 174.900 0.057 0.000 1.004 49 G CA 0.150 45.278 45.100 0.046 0.000 0.696 49 G HN 0.178 nan 8.290 nan 0.000 0.478 50 Q N -0.733 119.095 119.800 0.046 0.000 2.170 50 Q HA 0.155 4.498 4.340 0.004 0.000 0.203 50 Q C 0.377 176.407 176.000 0.050 0.000 0.976 50 Q CA 1.115 56.937 55.803 0.030 0.000 0.858 50 Q CB -0.007 28.739 28.738 0.012 0.000 0.907 50 Q HN 0.521 nan 8.270 nan 0.000 0.433 51 Y N 1.393 121.697 120.300 0.006 0.000 2.575 51 Y HA 0.240 4.792 4.550 0.004 0.000 0.326 51 Y C -1.012 174.908 175.900 0.034 0.000 0.979 51 Y CA -1.932 56.177 58.100 0.015 0.000 1.286 51 Y CB 0.351 38.817 38.460 0.010 0.000 1.093 51 Y HN -0.067 nan 8.280 nan 0.000 0.501 52 D N 6.493 127.056 120.400 0.272 0.000 2.283 52 D HA 0.287 4.929 4.640 0.004 0.000 0.248 52 D C -2.344 174.095 176.300 0.231 0.000 1.072 52 D CA -1.301 52.819 54.000 0.201 0.000 0.929 52 D CB 1.047 41.915 40.800 0.113 0.000 1.182 52 D HN 0.267 nan 8.370 nan 0.000 0.433 53 P HA 0.257 nan 4.420 nan 0.000 0.277 53 P C -2.567 174.789 177.300 0.094 0.000 1.240 53 P CA -1.283 61.884 63.100 0.112 0.000 0.798 53 P CB -0.230 31.510 31.700 0.067 0.000 0.979 54 P HA 0.183 nan 4.420 nan 0.000 0.268 54 P C -2.427 174.899 177.300 0.045 0.000 1.205 54 P CA -1.222 61.916 63.100 0.063 0.000 0.771 54 P CB -1.190 30.545 31.700 0.058 0.000 0.858 55 P HA -0.035 nan 4.420 nan 0.000 0.259 55 P C 1.199 178.513 177.300 0.024 0.000 1.163 55 P CA 1.671 64.787 63.100 0.027 0.000 0.760 55 P CB -0.269 31.444 31.700 0.021 0.000 0.762 56 G N 2.010 110.822 108.800 0.020 0.000 2.358 56 G HA2 -0.213 3.749 3.960 0.004 0.000 0.224 56 G HA3 -0.213 3.749 3.960 0.004 0.000 0.224 56 G C 0.521 175.430 174.900 0.016 0.000 1.073 56 G CA 0.054 45.163 45.100 0.016 0.000 0.635 56 G HN 0.857 nan 8.290 nan 0.000 0.509 57 A N 0.724 123.556 122.820 0.021 0.000 2.448 57 A HA 0.593 4.915 4.320 0.004 0.000 0.239 57 A C 1.152 178.745 177.584 0.016 0.000 1.080 57 A CA 1.246 53.294 52.037 0.019 0.000 0.779 57 A CB 0.125 19.139 19.000 0.024 0.000 1.026 57 A HN 2.107 nan 8.150 nan 0.000 0.499 58 S N 1.463 117.169 115.700 0.010 0.000 2.510 58 S HA 0.173 4.645 4.470 0.004 0.000 0.279 58 S C 0.156 174.762 174.600 0.010 0.000 1.284 58 S CA -0.367 57.837 58.200 0.006 0.000 1.059 58 S CB 0.133 63.333 63.200 0.001 0.000 0.901 58 S HN 0.760 nan 8.310 nan 0.000 0.491 59 N N 4.163 122.866 118.700 0.005 0.000 3.050 59 N HA 0.218 4.961 4.740 0.004 0.000 0.289 59 N C -0.514 174.985 175.510 -0.019 0.000 1.209 59 N CA -0.377 52.676 53.050 0.006 0.000 1.154 59 N CB -0.459 38.028 38.487 -0.000 0.000 1.444 59 N HN 0.857 nan 8.380 nan 0.000 0.529 60 I N -0.002 120.571 120.570 0.006 0.000 2.685 60 I HA 0.281 4.454 4.170 0.004 0.000 0.289 60 I C -1.188 174.953 176.117 0.040 0.000 1.292 60 I CA -0.964 60.340 61.300 0.008 0.000 1.050 60 I CB 1.441 39.441 38.000 -0.000 0.000 1.301 60 I HN 0.042 nan 8.210 nan 0.000 0.425 61 L N 6.854 128.126 121.223 0.082 0.000 2.483 61 L HA 0.537 4.879 4.340 0.004 0.000 0.275 61 L C 0.666 177.564 176.870 0.047 0.000 1.220 61 L CA 0.447 55.341 54.840 0.090 0.000 0.833 61 L CB 0.312 42.463 42.059 0.154 0.000 1.102 61 L HN 0.941 nan 8.230 nan 0.000 0.490 62 G N 2.516 111.332 108.800 0.026 0.000 3.071 62 G HA2 -0.080 3.883 3.960 0.004 0.000 0.620 62 G HA3 -0.080 3.883 3.960 0.004 0.000 0.620 62 G C -0.235 174.658 174.900 -0.012 0.000 1.204 62 G CA -0.843 44.261 45.100 0.008 0.000 1.200 62 G HN 0.526 nan 8.290 nan 0.000 0.530 63 L N 0.722 121.931 121.223 -0.024 0.000 2.567 63 L HA 0.322 4.664 4.340 0.004 0.000 0.225 63 L C 1.324 178.177 176.870 -0.029 0.000 1.119 63 L CA 1.048 55.868 54.840 -0.033 0.000 0.871 63 L CB 0.003 42.034 42.059 -0.047 0.000 1.036 63 L HN 0.807 nan 8.230 nan 0.000 0.459 64 E N -0.450 119.733 120.200 -0.028 0.000 2.412 64 E HA 0.761 5.114 4.350 0.004 0.000 0.279 64 E C -1.422 175.152 176.600 -0.044 0.000 0.984 64 E CA -0.952 55.424 56.400 -0.040 0.000 0.788 64 E CB 2.554 32.234 29.700 -0.034 0.000 1.277 64 E HN -0.109 nan 8.360 nan 0.000 0.455 65 A N 0.785 123.565 122.820 -0.066 0.000 2.608 65 A HA 0.707 5.029 4.320 0.004 0.000 0.292 65 A C -1.296 176.224 177.584 -0.106 0.000 1.066 65 A CA -0.276 51.716 52.037 -0.075 0.000 0.676 65 A CB 1.722 20.680 19.000 -0.071 0.000 1.277 65 A HN 0.945 nan 8.150 nan 0.000 0.413 66 S N -0.326 115.306 115.700 -0.113 0.000 2.549 66 S HA 0.985 5.457 4.470 0.004 0.000 0.280 66 S C 0.002 174.503 174.600 -0.166 0.000 1.109 66 S CA 0.005 58.116 58.200 -0.147 0.000 0.905 66 S CB 1.654 64.770 63.200 -0.139 0.000 1.081 66 S HN 2.638 nan 8.310 nan 0.000 0.477 67 G N 1.066 109.733 108.800 -0.222 0.000 2.392 67 G HA2 0.385 4.347 3.960 0.004 0.000 0.260 67 G HA3 0.385 4.347 3.960 0.004 0.000 0.260 67 G C -1.893 172.783 174.900 -0.375 0.000 1.226 67 G CA -0.802 44.139 45.100 -0.266 0.000 0.913 67 G HN 0.808 nan 8.290 nan 0.000 0.483 68 H N -0.680 118.330 119.070 -0.099 0.000 2.573 68 H HA 0.488 5.046 4.556 0.004 0.000 0.351 68 H C -0.415 174.866 175.328 -0.080 0.000 1.163 68 H CA -0.505 55.500 56.048 -0.071 0.000 1.205 68 H CB 2.296 32.032 29.762 -0.043 0.000 1.605 68 H HN 0.237 nan 8.280 nan 0.000 0.525 69 V N 2.862 122.807 119.914 0.052 0.000 2.377 69 V HA -0.020 4.102 4.120 0.004 0.000 0.254 69 V C 1.331 177.465 176.094 0.066 0.000 1.060 69 V CA 0.378 62.683 62.300 0.008 0.000 1.068 69 V CB -0.186 31.637 31.823 0.000 0.000 1.113 69 V HN 0.923 nan 8.190 nan 0.000 0.484 70 A N 4.355 127.222 122.820 0.078 0.000 1.872 70 A HA 0.030 4.353 4.320 0.004 0.000 0.214 70 A C 1.022 178.657 177.584 0.084 0.000 1.187 70 A CA 0.890 52.997 52.037 0.116 0.000 0.614 70 A CB 0.123 19.265 19.000 0.238 0.000 0.826 70 A HN 0.698 nan 8.150 nan 0.000 0.442 71 E N -1.270 118.970 120.200 0.065 0.000 2.356 71 E HA 0.533 4.886 4.350 0.004 0.000 0.275 71 E C -2.044 174.575 176.600 0.031 0.000 0.904 71 E CA -0.753 55.671 56.400 0.041 0.000 0.757 71 E CB 1.418 31.134 29.700 0.025 0.000 1.232 71 E HN 0.136 nan 8.360 nan 0.000 0.442 72 L N 2.101 123.343 121.223 0.032 0.000 2.309 72 L HA 0.548 4.890 4.340 0.004 0.000 0.282 72 L C 0.588 177.471 176.870 0.023 0.000 1.036 72 L CA 0.071 54.932 54.840 0.034 0.000 0.806 72 L CB 1.652 43.739 42.059 0.046 0.000 1.220 72 L HN 0.632 nan 8.230 nan 0.000 0.429 73 G N 2.587 111.400 108.800 0.022 0.000 2.522 73 G HA2 0.622 4.584 3.960 0.004 0.000 0.304 73 G HA3 0.622 4.584 3.960 0.004 0.000 0.304 73 G C -2.674 172.239 174.900 0.021 0.000 1.210 73 G CA -1.232 43.878 45.100 0.017 0.000 0.960 73 G HN 0.437 nan 8.290 nan 0.000 0.497 74 P HA 0.261 nan 4.420 nan 0.000 0.269 74 P C 0.731 178.045 177.300 0.024 0.000 1.215 74 P CA 1.121 64.231 63.100 0.018 0.000 0.780 74 P CB 0.841 32.548 31.700 0.012 0.000 0.898 75 G N 0.582 109.397 108.800 0.025 0.000 2.246 75 G HA2 -0.236 3.727 3.960 0.004 0.000 0.273 75 G HA3 -0.236 3.727 3.960 0.004 0.000 0.273 75 G C 0.082 175.008 174.900 0.044 0.000 1.055 75 G CA -0.345 44.773 45.100 0.030 0.000 0.851 75 G HN 0.671 nan 8.290 nan 0.000 0.500 76 C N 0.206 119.535 119.300 0.050 0.000 2.466 76 C HA 0.433 4.895 4.460 0.004 0.000 0.379 76 C C 1.945 176.979 174.990 0.073 0.000 1.251 76 C CA -0.624 58.439 59.018 0.075 0.000 2.263 76 C CB 1.544 29.335 27.740 0.086 0.000 2.511 76 C HN 0.626 nan 8.230 nan 0.000 0.573 77 Q N 1.232 121.096 119.800 0.107 0.000 2.050 77 Q HA 0.015 4.357 4.340 0.004 0.000 0.202 77 Q C 1.769 177.771 176.000 0.004 0.000 0.980 77 Q CA 1.989 57.849 55.803 0.095 0.000 0.840 77 Q CB -0.213 28.653 28.738 0.213 0.000 0.898 77 Q HN 1.227 nan 8.270 nan 0.000 0.424 78 G N -1.102 107.712 108.800 0.023 0.000 2.205 78 G HA2 -0.185 3.777 3.960 0.004 0.000 0.180 78 G HA3 -0.185 3.777 3.960 0.004 0.000 0.180 78 G C 0.709 175.531 174.900 -0.129 0.000 1.004 78 G CA 0.243 45.309 45.100 -0.056 0.000 0.670 78 G HN 0.345 nan 8.290 nan 0.000 0.496 79 H N -0.820 118.230 119.070 -0.033 0.000 2.299 79 H HA 0.038 4.597 4.556 0.005 0.000 0.302 79 H C 1.101 176.315 175.328 -0.190 0.000 1.078 79 H CA 1.147 57.098 56.048 -0.163 0.000 1.323 79 H CB 0.019 29.611 29.762 -0.282 0.000 1.381 79 H HN 0.521 nan 8.280 nan 0.000 0.498 80 W N 2.324 123.701 121.300 0.128 0.000 2.216 80 W HA 0.198 4.861 4.660 0.004 0.000 0.326 80 W C 0.323 176.866 176.519 0.039 0.000 1.319 80 W CA -0.166 57.219 57.345 0.066 0.000 1.213 80 W CB 0.622 30.113 29.460 0.052 0.000 1.171 80 W HN -0.092 nan 8.180 nan 0.000 0.557 81 K N 3.131 123.727 120.400 0.327 0.000 2.443 81 K HA 0.483 4.806 4.320 0.004 0.000 0.251 81 K C -0.714 175.990 176.600 0.173 0.000 0.972 81 K CA -1.218 55.179 56.287 0.184 0.000 0.833 81 K CB 2.195 34.761 32.500 0.111 0.000 1.317 81 K HN 0.278 nan 8.250 nan 0.000 0.441 82 I N 1.839 122.477 120.570 0.113 0.000 2.587 82 I HA -0.001 4.172 4.170 0.004 0.000 0.284 82 I C 1.154 177.325 176.117 0.089 0.000 1.134 82 I CA 1.125 62.480 61.300 0.092 0.000 1.410 82 I CB 0.209 38.246 38.000 0.063 0.000 1.392 82 I HN 1.109 nan 8.210 nan 0.000 0.545 83 G N 4.528 113.391 108.800 0.104 0.000 2.307 83 G HA2 -0.202 3.760 3.960 0.004 0.000 0.210 83 G HA3 -0.202 3.760 3.960 0.004 0.000 0.210 83 G C -0.028 174.982 174.900 0.183 0.000 1.005 83 G CA -0.599 44.566 45.100 0.109 0.000 0.634 83 G HN 0.552 nan 8.290 nan 0.000 0.496 84 D N 2.266 122.784 120.400 0.196 0.000 2.443 84 D HA 0.473 5.116 4.640 0.004 0.000 0.239 84 D C 1.127 177.542 176.300 0.191 0.000 1.136 84 D CA 1.181 55.327 54.000 0.245 0.000 0.879 84 D CB 1.109 42.158 40.800 0.415 0.000 1.195 84 D HN 0.513 nan 8.370 nan 0.000 0.443 85 T N -1.249 113.387 114.554 0.137 0.000 2.909 85 T HA 0.766 5.119 4.350 0.004 0.000 0.286 85 T C -0.230 174.457 174.700 -0.022 0.000 1.002 85 T CA -0.820 61.249 62.100 -0.051 0.000 1.074 85 T CB 1.598 70.388 68.868 -0.130 0.000 0.984 85 T HN 0.425 nan 8.240 nan 0.000 0.495 86 A N 2.836 125.548 122.820 -0.180 0.000 2.601 86 A HA 0.770 5.092 4.320 0.004 0.000 0.291 86 A C -0.778 176.667 177.584 -0.233 0.000 1.075 86 A CA -1.279 50.614 52.037 -0.239 0.000 0.671 86 A CB 1.538 20.138 19.000 -0.668 0.000 1.277 86 A HN 1.274 nan 8.150 nan 0.000 0.417 87 M N -0.185 119.295 119.600 -0.200 0.000 2.619 87 M HA 0.961 5.443 4.480 0.004 0.000 0.297 87 M C -0.543 175.651 176.300 -0.176 0.000 1.229 87 M CA -0.661 54.532 55.300 -0.179 0.000 0.860 87 M CB 2.311 34.813 32.600 -0.163 0.000 1.741 87 M HN 1.947 nan 8.290 nan 0.000 0.462 88 A N 1.684 124.412 122.820 -0.154 0.000 2.604 88 A HA 0.715 5.037 4.320 0.004 0.000 0.295 88 A C -1.963 175.556 177.584 -0.108 0.000 1.067 88 A CA -0.755 51.200 52.037 -0.136 0.000 0.683 88 A CB 1.809 20.721 19.000 -0.146 0.000 1.281 88 A HN 0.957 nan 8.150 nan 0.000 0.407 89 L N 1.607 122.773 121.223 -0.094 0.000 2.349 89 L HA 0.731 5.074 4.340 0.004 0.000 0.275 89 L C -0.799 176.045 176.870 -0.043 0.000 1.115 89 L CA 0.171 54.971 54.840 -0.065 0.000 0.820 89 L CB 0.107 42.132 42.059 -0.056 0.000 1.135 89 L HN 0.582 nan 8.230 nan 0.000 0.445 90 L N 5.961 127.164 121.223 -0.032 0.000 2.309 90 L HA 0.599 4.942 4.340 0.004 0.000 0.261 90 L C -1.785 175.078 176.870 -0.011 0.000 1.021 90 L CA -1.472 53.355 54.840 -0.023 0.000 0.823 90 L CB 1.987 44.029 42.059 -0.028 0.000 1.366 90 L HN 0.426 nan 8.230 nan 0.000 0.423 91 P HA 0.217 nan 4.420 nan 0.000 0.261 91 P C 0.181 177.477 177.300 -0.007 0.000 1.268 91 P CA 0.214 63.316 63.100 0.002 0.000 0.833 91 P CB 1.124 32.834 31.700 0.017 0.000 1.231 92 G N -1.843 106.952 108.800 -0.009 0.000 2.339 92 G HA2 0.369 4.331 3.960 0.004 0.000 0.302 92 G HA3 0.369 4.331 3.960 0.004 0.000 0.302 92 G C 0.033 174.931 174.900 -0.002 0.000 1.425 92 G CA 0.277 45.375 45.100 -0.004 0.000 0.899 92 G HN 0.185 nan 8.290 nan 0.000 0.619 93 G N -1.558 107.245 108.800 0.004 0.000 2.143 93 G HA2 0.098 4.061 3.960 0.004 0.000 0.248 93 G HA3 0.098 4.061 3.960 0.004 0.000 0.248 93 G C 1.537 176.437 174.900 -0.000 0.000 0.991 93 G CA 1.542 46.644 45.100 0.003 0.000 0.689 93 G HN 2.124 nan 8.290 nan 0.000 0.522 94 G N -0.491 108.306 108.800 -0.005 0.000 2.403 94 G HA2 0.108 4.070 3.960 0.004 0.000 0.216 94 G HA3 0.108 4.070 3.960 0.004 0.000 0.216 94 G C 0.977 175.872 174.900 -0.008 0.000 1.154 94 G CA 0.955 46.047 45.100 -0.014 0.000 0.784 94 G HN 0.585 nan 8.290 nan 0.000 0.538 95 Q N 0.871 120.675 119.800 0.007 0.000 3.207 95 Q HA 0.596 4.939 4.340 0.004 0.000 0.335 95 Q C -0.326 175.678 176.000 0.007 0.000 1.374 95 Q CA -0.345 55.465 55.803 0.013 0.000 1.023 95 Q CB 0.531 29.290 28.738 0.035 0.000 1.576 95 Q HN 0.357 nan 8.270 nan 0.000 0.515 96 A N 0.177 122.996 122.820 -0.001 0.000 2.594 96 A HA 0.187 4.510 4.320 0.004 0.000 0.296 96 A C 0.205 177.787 177.584 -0.002 0.000 1.061 96 A CA -0.627 51.414 52.037 0.006 0.000 0.689 96 A CB 1.216 20.225 19.000 0.016 0.000 1.280 96 A HN 0.406 nan 8.150 nan 0.000 0.406 97 Q N -0.484 119.322 119.800 0.010 0.000 2.133 97 Q HA -0.186 4.157 4.340 0.004 0.000 0.208 97 Q C -0.491 175.360 176.000 -0.247 0.000 0.991 97 Q CA 2.115 57.867 55.803 -0.085 0.000 0.867 97 Q CB -0.189 28.559 28.738 0.016 0.000 0.911 97 Q HN 0.691 nan 8.270 nan 0.000 0.417 98 Y N -2.029 118.259 120.300 -0.019 0.000 2.562 98 Y HA 0.597 5.149 4.550 0.004 0.000 0.343 98 Y C -0.482 175.401 175.900 -0.029 0.000 1.025 98 Y CA -1.072 57.014 58.100 -0.023 0.000 1.082 98 Y CB 1.963 40.410 38.460 -0.022 0.000 1.264 98 Y HN -0.252 nan 8.280 nan 0.000 0.478 99 V N 0.806 120.791 119.914 0.119 0.000 2.969 99 V HA 0.470 4.593 4.120 0.004 0.000 0.304 99 V C -0.996 175.113 176.094 0.025 0.000 1.192 99 V CA -0.494 61.834 62.300 0.046 0.000 0.962 99 V CB 2.360 34.184 31.823 0.002 0.000 1.045 99 V HN 0.841 nan 8.190 nan 0.000 0.428 100 T N 5.049 119.609 114.554 0.011 0.000 2.817 100 T HA 0.689 5.041 4.350 0.004 0.000 0.293 100 T C -1.040 173.649 174.700 -0.019 0.000 0.964 100 T CA -0.116 61.983 62.100 -0.003 0.000 1.085 100 T CB 0.573 69.440 68.868 -0.001 0.000 0.921 100 T HN 0.793 nan 8.240 nan 0.000 0.502 101 V N 8.559 128.453 119.914 -0.033 0.000 2.655 101 V HA 0.375 4.498 4.120 0.004 0.000 0.301 101 V C -2.462 173.604 176.094 -0.047 0.000 1.082 101 V CA -1.909 60.361 62.300 -0.050 0.000 0.899 101 V CB 2.113 33.881 31.823 -0.092 0.000 1.014 101 V HN 0.755 nan 8.190 nan 0.000 0.429 102 P HA 0.095 nan 4.420 nan 0.000 0.264 102 P C 0.737 178.030 177.300 -0.012 0.000 1.193 102 P CA 0.043 63.140 63.100 -0.005 0.000 0.763 102 P CB 0.467 32.174 31.700 0.011 0.000 0.810 103 E N 2.186 122.396 120.200 0.016 0.000 2.418 103 E HA -0.077 4.276 4.350 0.004 0.000 0.197 103 E C 1.790 178.462 176.600 0.120 0.000 1.026 103 E CA 0.798 57.222 56.400 0.041 0.000 0.862 103 E CB -0.805 28.979 29.700 0.139 0.000 0.799 103 E HN 0.510 nan 8.360 nan 0.000 0.518 104 G N 1.724 110.577 108.800 0.087 0.000 2.422 104 G HA2 -0.158 3.804 3.960 0.004 0.000 0.218 104 G HA3 -0.158 3.804 3.960 0.004 0.000 0.218 104 G C 1.493 176.431 174.900 0.064 0.000 1.140 104 G CA 0.357 45.508 45.100 0.085 0.000 0.775 104 G HN 0.229 nan 8.290 nan 0.000 0.545 105 L N 0.069 121.308 121.223 0.027 0.000 2.612 105 L HA 0.303 4.646 4.340 0.004 0.000 0.230 105 L C 0.211 177.060 176.870 -0.035 0.000 1.140 105 L CA -0.564 54.273 54.840 -0.005 0.000 0.896 105 L CB -0.061 41.987 42.059 -0.018 0.000 1.065 105 L HN 0.056 nan 8.230 nan 0.000 0.447 106 L N 0.894 122.106 121.223 -0.019 0.000 2.326 106 L HA 0.414 4.756 4.340 0.004 0.000 0.278 106 L C -0.143 176.787 176.870 0.101 0.000 1.092 106 L CA 0.512 55.286 54.840 -0.110 0.000 0.810 106 L CB 1.267 43.089 42.059 -0.395 0.000 1.153 106 L HN 0.029 nan 8.230 nan 0.000 0.439 107 M N 6.000 125.628 119.600 0.046 0.000 2.457 107 M HA 0.486 4.969 4.480 0.004 0.000 0.300 107 M C -2.447 173.988 176.300 0.226 0.000 1.141 107 M CA -1.655 53.746 55.300 0.169 0.000 0.901 107 M CB 2.519 35.133 32.600 0.024 0.000 1.687 107 M HN 0.338 nan 8.290 nan 0.000 0.449 108 P HA 0.306 nan 4.420 nan 0.000 0.276 108 P C -1.029 176.318 177.300 0.078 0.000 1.252 108 P CA -0.198 63.084 63.100 0.304 0.000 0.802 108 P CB 0.765 32.578 31.700 0.189 0.000 1.035 109 I N 2.197 122.789 120.570 0.037 0.000 2.325 109 I HA 0.208 4.381 4.170 0.004 0.000 0.291 109 I C -1.887 174.207 176.117 -0.038 0.000 1.019 109 I CA -2.335 58.937 61.300 -0.047 0.000 1.302 109 I CB 0.645 38.605 38.000 -0.066 0.000 1.401 109 I HN 0.141 nan 8.210 nan 0.000 0.485 110 P HA 0.022 nan 4.420 nan 0.000 0.264 110 P C -0.510 176.780 177.300 -0.017 0.000 1.193 110 P CA -0.075 63.010 63.100 -0.025 0.000 0.763 110 P CB 0.332 32.031 31.700 -0.002 0.000 0.810 111 E N 1.561 121.757 120.200 -0.007 0.000 2.480 111 E HA 0.194 4.546 4.350 0.004 0.000 0.258 111 E C 1.232 177.831 176.600 -0.002 0.000 0.984 111 E CA 1.083 57.480 56.400 -0.006 0.000 0.930 111 E CB -0.143 29.553 29.700 -0.006 0.000 0.936 111 E HN 0.788 nan 8.360 nan 0.000 0.466 112 G N 2.428 111.226 108.800 -0.003 0.000 2.259 112 G HA2 -0.234 3.729 3.960 0.004 0.000 0.217 112 G HA3 -0.234 3.729 3.960 0.004 0.000 0.217 112 G C -0.132 174.766 174.900 -0.003 0.000 1.001 112 G CA -0.485 44.615 45.100 0.000 0.000 0.627 112 G HN 0.329 nan 8.290 nan 0.000 0.501 113 L N 2.423 123.638 121.223 -0.013 0.000 2.375 113 L HA 0.614 4.956 4.340 0.004 0.000 0.271 113 L C 1.158 178.008 176.870 -0.033 0.000 1.107 113 L CA 0.063 54.889 54.840 -0.024 0.000 0.806 113 L CB 1.101 43.128 42.059 -0.053 0.000 1.146 113 L HN 0.179 nan 8.230 nan 0.000 0.447 114 T N 2.497 117.032 114.554 -0.030 0.000 2.868 114 T HA 0.225 4.578 4.350 0.004 0.000 0.292 114 T C 1.729 176.395 174.700 -0.058 0.000 1.028 114 T CA -0.508 61.572 62.100 -0.034 0.000 1.059 114 T CB 0.511 69.366 68.868 -0.022 0.000 0.991 114 T HN 0.407 nan 8.240 nan 0.000 0.531 115 L N 1.239 122.421 121.223 -0.067 0.000 2.079 115 L HA -0.151 4.191 4.340 0.004 0.000 0.210 115 L C 2.892 179.717 176.870 -0.076 0.000 1.081 115 L CA 1.330 56.113 54.840 -0.096 0.000 0.752 115 L CB -0.939 41.049 42.059 -0.118 0.000 0.896 115 L HN 0.774 nan 8.230 nan 0.000 0.433 116 T N -1.161 113.363 114.554 -0.049 0.000 2.746 116 T HA -0.229 4.124 4.350 0.004 0.000 0.267 116 T C 1.890 176.573 174.700 -0.027 0.000 1.039 116 T CA 1.289 63.370 62.100 -0.031 0.000 1.142 116 T CB -0.161 68.697 68.868 -0.017 0.000 0.866 116 T HN 0.403 nan 8.240 nan 0.000 0.444 117 Q N 0.559 120.341 119.800 -0.031 0.000 2.084 117 Q HA 0.008 4.351 4.340 0.004 0.000 0.202 117 Q C 2.757 178.714 176.000 -0.072 0.000 0.978 117 Q CA 1.297 57.083 55.803 -0.028 0.000 0.844 117 Q CB -0.328 28.397 28.738 -0.022 0.000 0.898 117 Q HN 0.554 nan 8.270 nan 0.000 0.426 118 A N 1.219 123.974 122.820 -0.108 0.000 1.940 118 A HA -0.148 4.175 4.320 0.004 0.000 0.219 118 A C 2.283 179.788 177.584 -0.131 0.000 1.176 118 A CA 1.557 53.497 52.037 -0.161 0.000 0.631 118 A CB -0.731 18.175 19.000 -0.156 0.000 0.814 118 A HN 0.404 nan 8.150 nan 0.000 0.446 119 A N -0.433 122.337 122.820 -0.083 0.000 2.070 119 A HA 0.201 4.523 4.320 0.004 0.000 0.220 119 A C 2.295 179.869 177.584 -0.016 0.000 1.159 119 A CA 1.748 53.752 52.037 -0.054 0.000 0.656 119 A CB -0.679 18.299 19.000 -0.036 0.000 0.800 119 A HN 1.022 nan 8.150 nan 0.000 0.453 120 A N -0.275 122.547 122.820 0.004 0.000 2.067 120 A HA 0.111 4.434 4.320 0.004 0.000 0.217 120 A C 1.993 179.661 177.584 0.138 0.000 1.156 120 A CA 1.053 53.140 52.037 0.084 0.000 0.683 120 A CB -0.392 18.682 19.000 0.124 0.000 0.808 120 A HN 0.503 nan 8.150 nan 0.000 0.455 121 I N -0.054 120.512 120.570 -0.006 0.000 2.162 121 I HA -0.100 4.073 4.170 0.004 0.000 0.238 121 I C -0.564 175.590 176.117 0.061 0.000 1.076 121 I CA 0.900 62.159 61.300 -0.069 0.000 1.353 121 I CB -1.422 36.285 38.000 -0.487 0.000 1.063 121 I HN 0.154 nan 8.210 nan 0.000 0.408 122 P HA -0.227 nan 4.420 nan 0.000 0.211 122 P C 1.484 178.760 177.300 -0.040 0.000 1.181 122 P CA 1.626 64.649 63.100 -0.128 0.000 0.929 122 P CB 0.044 31.672 31.700 -0.119 0.000 0.789 123 E N -0.459 119.753 120.200 0.020 0.000 2.015 123 E HA -0.145 4.208 4.350 0.004 0.000 0.191 123 E C 2.030 178.688 176.600 0.097 0.000 0.991 123 E CA 1.529 57.955 56.400 0.043 0.000 0.802 123 E CB -1.240 28.480 29.700 0.033 0.000 0.759 123 E HN 0.030 nan 8.360 nan 0.000 0.447 124 A N -0.078 122.826 122.820 0.139 0.000 1.892 124 A HA -0.203 4.119 4.320 0.004 0.000 0.218 124 A C 2.088 179.727 177.584 0.091 0.000 1.188 124 A CA 1.929 54.028 52.037 0.104 0.000 0.631 124 A CB -1.247 17.821 19.000 0.114 0.000 0.822 124 A HN 0.539 nan 8.150 nan 0.000 0.447 125 W N -0.563 120.821 121.300 0.140 0.000 2.494 125 W HA 0.174 4.835 4.660 0.003 0.000 0.286 125 W C 2.111 178.835 176.519 0.342 0.000 1.218 125 W CA 0.568 58.094 57.345 0.302 0.000 1.313 125 W CB -0.591 29.168 29.460 0.499 0.000 1.105 125 W HN 0.189 nan 8.180 nan 0.000 0.561 126 L N -0.353 121.008 121.223 0.230 0.000 2.042 126 L HA -0.237 4.106 4.340 0.004 0.000 0.210 126 L C 2.365 179.402 176.870 0.279 0.000 1.076 126 L CA 1.666 56.600 54.840 0.155 0.000 0.749 126 L CB -1.300 40.703 42.059 -0.093 0.000 0.893 126 L HN -0.058 nan 8.230 nan 0.000 0.432 127 T N -0.233 114.421 114.554 0.167 0.000 2.708 127 T HA -0.203 4.149 4.350 0.004 0.000 0.266 127 T C 1.997 176.726 174.700 0.048 0.000 1.037 127 T CA 1.412 63.568 62.100 0.092 0.000 1.146 127 T CB -0.275 68.623 68.868 0.050 0.000 0.865 127 T HN 0.461 nan 8.240 nan 0.000 0.435 128 A N 1.188 124.052 122.820 0.074 0.000 1.865 128 A HA -0.081 4.241 4.320 0.004 0.000 0.217 128 A C 2.032 179.721 177.584 0.175 0.000 1.191 128 A CA 1.690 53.747 52.037 0.033 0.000 0.623 128 A CB -1.094 17.884 19.000 -0.036 0.000 0.826 128 A HN 0.481 nan 8.150 nan 0.000 0.444 129 F N 0.719 120.801 119.950 0.220 0.000 2.069 129 F HA -0.256 4.272 4.527 0.002 0.000 0.298 129 F C 2.520 178.455 175.800 0.224 0.000 1.113 129 F CA 2.408 60.580 58.000 0.287 0.000 1.214 129 F CB -0.659 38.591 39.000 0.417 0.000 0.978 129 F HN 0.460 nan 8.300 nan 0.000 0.474 130 Q N 0.448 120.327 119.800 0.132 0.000 2.014 130 Q HA -0.245 4.097 4.340 0.004 0.000 0.207 130 Q C 2.310 178.274 176.000 -0.060 0.000 0.993 130 Q CA 2.693 58.498 55.803 0.003 0.000 0.850 130 Q CB -0.536 28.286 28.738 0.140 0.000 0.916 130 Q HN 0.598 nan 8.270 nan 0.000 0.417 131 L N 0.252 121.435 121.223 -0.067 0.000 2.042 131 L HA -0.226 4.116 4.340 0.004 0.000 0.210 131 L C 2.541 179.347 176.870 -0.107 0.000 1.076 131 L CA 1.005 55.767 54.840 -0.130 0.000 0.749 131 L CB -0.379 41.501 42.059 -0.298 0.000 0.893 131 L HN 0.338 nan 8.230 nan 0.000 0.432 132 L N -1.589 119.577 121.223 -0.096 0.000 2.007 132 L HA -0.175 4.167 4.340 0.004 0.000 0.205 132 L C 2.552 179.278 176.870 -0.241 0.000 1.073 132 L CA 1.253 56.005 54.840 -0.148 0.000 0.744 132 L CB -0.582 41.403 42.059 -0.124 0.000 0.898 132 L HN 0.244 nan 8.230 nan 0.000 0.435 133 H N -0.700 118.213 119.070 -0.262 0.000 2.273 133 H HA -0.009 4.549 4.556 0.003 0.000 0.311 133 H C 2.199 177.380 175.328 -0.245 0.000 1.057 133 H CA 1.165 57.035 56.048 -0.298 0.000 1.360 133 H CB -0.218 29.228 29.762 -0.526 0.000 1.414 133 H HN 0.033 nan 8.280 nan 0.000 0.516 134 L N -0.160 120.960 121.223 -0.173 0.000 2.017 134 L HA -0.152 4.190 4.340 0.004 0.000 0.208 134 L C 2.219 179.071 176.870 -0.029 0.000 1.073 134 L CA 0.964 55.749 54.840 -0.093 0.000 0.745 134 L CB -0.317 41.690 42.059 -0.088 0.000 0.894 134 L HN 0.164 nan 8.230 nan 0.000 0.432 135 V N -0.545 119.352 119.914 -0.030 0.000 2.331 135 V HA -0.048 4.074 4.120 0.004 0.000 0.242 135 V C 1.991 178.078 176.094 -0.012 0.000 1.034 135 V CA 1.801 64.099 62.300 -0.003 0.000 1.027 135 V CB -0.550 31.273 31.823 -0.000 0.000 0.667 135 V HN 0.516 nan 8.190 nan 0.000 0.457 136 G N -0.849 107.929 108.800 -0.036 0.000 3.502 136 G HA2 0.117 4.079 3.960 0.004 0.000 0.267 136 G HA3 0.117 4.079 3.960 0.004 0.000 0.267 136 G C 0.146 175.012 174.900 -0.056 0.000 1.090 136 G CA -0.301 44.782 45.100 -0.028 0.000 0.795 136 G HN 0.609 nan 8.290 nan 0.000 0.535 137 N N 0.119 118.775 118.700 -0.072 0.000 2.726 137 N HA -0.164 4.578 4.740 0.004 0.000 0.287 137 N C -0.039 175.401 175.510 -0.116 0.000 1.052 137 N CA -0.261 52.740 53.050 -0.083 0.000 0.805 137 N CB -0.232 38.231 38.487 -0.040 0.000 0.944 137 N HN 0.086 nan 8.380 nan 0.000 0.574 138 V N 1.524 121.308 119.914 -0.217 0.000 2.585 138 V HA -0.036 4.087 4.120 0.004 0.000 0.296 138 V C 0.649 176.643 176.094 -0.166 0.000 1.035 138 V CA 0.433 62.601 62.300 -0.220 0.000 1.084 138 V CB 1.093 32.707 31.823 -0.348 0.000 0.953 138 V HN 0.367 nan 8.190 nan 0.000 0.483 139 Q N 2.829 122.564 119.800 -0.108 0.000 2.345 139 Q HA 0.609 4.951 4.340 0.004 0.000 0.268 139 Q C -0.082 175.872 176.000 -0.077 0.000 1.054 139 Q CA -0.715 55.043 55.803 -0.075 0.000 0.835 139 Q CB 2.093 30.797 28.738 -0.057 0.000 1.339 139 Q HN 0.816 nan 8.270 nan 0.000 0.447 140 A N 0.466 123.251 122.820 -0.059 0.000 2.522 140 A HA 0.444 4.767 4.320 0.004 0.000 0.256 140 A C 1.139 178.676 177.584 -0.078 0.000 1.086 140 A CA 1.148 53.151 52.037 -0.058 0.000 0.763 140 A CB -0.678 18.299 19.000 -0.038 0.000 1.024 140 A HN 0.998 nan 8.150 nan 0.000 0.502 141 G N 2.174 110.911 108.800 -0.104 0.000 2.278 141 G HA2 -0.171 3.791 3.960 0.004 0.000 0.210 141 G HA3 -0.171 3.791 3.960 0.004 0.000 0.210 141 G C 0.021 174.769 174.900 -0.253 0.000 1.000 141 G CA 0.061 45.062 45.100 -0.164 0.000 0.635 141 G HN 0.751 nan 8.290 nan 0.000 0.495 142 D N 0.580 120.878 120.400 -0.171 0.000 2.506 142 D HA 0.256 4.898 4.640 0.004 0.000 0.234 142 D C 0.002 176.214 176.300 -0.148 0.000 1.143 142 D CA 0.504 54.417 54.000 -0.145 0.000 0.871 142 D CB 0.212 40.969 40.800 -0.072 0.000 1.190 142 D HN 0.210 nan 8.370 nan 0.000 0.459 143 Y N 0.734 121.048 120.300 0.023 0.000 2.404 143 Y HA 0.240 4.794 4.550 0.006 0.000 0.344 143 Y C 0.444 176.342 175.900 -0.004 0.000 0.995 143 Y CA -0.508 57.612 58.100 0.034 0.000 1.201 143 Y CB 0.846 39.351 38.460 0.076 0.000 1.151 143 Y HN -0.049 nan 8.280 nan 0.000 0.517 144 V N 6.317 126.303 119.914 0.120 0.000 2.313 144 V HA 0.213 4.335 4.120 0.004 0.000 0.278 144 V C -0.338 175.746 176.094 -0.017 0.000 1.017 144 V CA -0.896 61.422 62.300 0.029 0.000 0.823 144 V CB 1.181 32.996 31.823 -0.013 0.000 1.010 144 V HN 0.495 nan 8.190 nan 0.000 0.443 145 L N 6.738 127.938 121.223 -0.038 0.000 2.371 145 L HA 0.547 4.890 4.340 0.004 0.000 0.272 145 L C -0.332 176.437 176.870 -0.169 0.000 1.124 145 L CA 0.513 55.278 54.840 -0.124 0.000 0.816 145 L CB 0.744 42.706 42.059 -0.162 0.000 1.129 145 L HN 0.526 nan 8.230 nan 0.000 0.448 146 I N 5.007 125.450 120.570 -0.212 0.000 2.476 146 I HA 0.245 4.417 4.170 0.004 0.000 0.281 146 I C -0.764 175.257 176.117 -0.160 0.000 1.040 146 I CA -0.731 60.484 61.300 -0.141 0.000 1.094 146 I CB 0.867 38.822 38.000 -0.075 0.000 1.219 146 I HN 0.507 nan 8.210 nan 0.000 0.450 147 H N 5.131 124.201 119.070 0.001 0.000 2.652 147 H HA 0.298 4.857 4.556 0.005 0.000 0.349 147 H C 0.843 176.148 175.328 -0.040 0.000 1.099 147 H CA 0.343 56.359 56.048 -0.053 0.000 1.417 147 H CB 1.503 31.224 29.762 -0.068 0.000 1.457 147 H HN 0.828 nan 8.280 nan 0.000 0.568 148 A N 2.253 125.125 122.820 0.087 0.000 2.610 148 A HA -0.188 4.135 4.320 0.004 0.000 0.299 148 A C 1.873 179.486 177.584 0.047 0.000 1.487 148 A CA 0.942 53.007 52.037 0.046 0.000 0.743 148 A CB -1.973 17.024 19.000 -0.005 0.000 1.070 148 A HN 0.965 nan 8.150 nan 0.000 0.439 149 G N -1.188 107.634 108.800 0.037 0.000 2.559 149 G HA2 0.213 4.176 3.960 0.004 0.000 0.216 149 G HA3 0.213 4.176 3.960 0.004 0.000 0.216 149 G C 0.751 175.652 174.900 0.001 0.000 1.126 149 G CA 1.101 46.203 45.100 0.002 0.000 0.778 149 G HN 0.868 nan 8.290 nan 0.000 0.543 150 L N 2.101 123.337 121.223 0.022 0.000 3.096 150 L HA 0.309 4.651 4.340 0.004 0.000 0.247 150 L C 0.722 177.613 176.870 0.034 0.000 1.321 150 L CA -0.457 54.398 54.840 0.026 0.000 1.044 150 L CB 0.544 42.623 42.059 0.032 0.000 1.434 150 L HN 0.205 nan 8.230 nan 0.000 0.533 151 S N -2.357 113.360 115.700 0.028 0.000 2.748 151 S HA 0.587 5.059 4.470 0.004 0.000 0.299 151 S C 1.333 175.951 174.600 0.030 0.000 1.119 151 S CA -0.102 58.118 58.200 0.033 0.000 0.997 151 S CB 1.163 64.383 63.200 0.033 0.000 1.223 151 S HN 0.172 nan 8.310 nan 0.000 0.541 152 G N 0.365 109.188 108.800 0.039 0.000 2.511 152 G HA2 -0.150 3.813 3.960 0.004 0.000 0.216 152 G HA3 -0.150 3.813 3.960 0.004 0.000 0.216 152 G C 1.243 176.133 174.900 -0.017 0.000 1.218 152 G CA 1.164 46.286 45.100 0.038 0.000 0.788 152 G HN 0.619 nan 8.290 nan 0.000 0.560 153 V N 1.670 121.591 119.914 0.010 0.000 2.295 153 V HA -0.065 4.058 4.120 0.004 0.000 0.246 153 V C 3.164 179.212 176.094 -0.078 0.000 1.049 153 V CA 2.030 64.318 62.300 -0.020 0.000 1.024 153 V CB -1.238 30.654 31.823 0.114 0.000 0.648 153 V HN 0.467 nan 8.190 nan 0.000 0.447 154 G N 0.671 109.462 108.800 -0.015 0.000 2.446 154 G HA2 -0.314 3.648 3.960 0.004 0.000 0.217 154 G HA3 -0.314 3.648 3.960 0.004 0.000 0.217 154 G C 1.799 176.640 174.900 -0.098 0.000 1.168 154 G CA 1.892 46.973 45.100 -0.032 0.000 0.771 154 G HN 0.576 nan 8.290 nan 0.000 0.551 155 T N -0.307 114.191 114.554 -0.094 0.000 2.788 155 T HA 0.125 4.477 4.350 0.004 0.000 0.268 155 T C 2.550 177.090 174.700 -0.266 0.000 1.044 155 T CA 1.820 63.860 62.100 -0.100 0.000 1.139 155 T CB -0.392 68.469 68.868 -0.013 0.000 0.867 155 T HN 0.370 nan 8.240 nan 0.000 0.454 156 A N 1.928 124.431 122.820 -0.528 0.000 1.898 156 A HA 0.403 4.725 4.320 0.004 0.000 0.216 156 A C 2.839 179.949 177.584 -0.789 0.000 1.181 156 A CA 1.717 52.971 52.037 -1.305 0.000 0.620 156 A CB -1.385 16.613 19.000 -1.670 0.000 0.819 156 A HN 0.721 nan 8.150 nan 0.000 0.442 157 A N 0.035 122.618 122.820 -0.395 0.000 1.902 157 A HA -0.084 4.238 4.320 0.004 0.000 0.217 157 A C 2.102 179.600 177.584 -0.143 0.000 1.181 157 A CA 1.455 53.372 52.037 -0.201 0.000 0.623 157 A CB -0.650 18.276 19.000 -0.122 0.000 0.818 157 A HN 0.491 nan 8.150 nan 0.000 0.443 158 I N -0.386 120.101 120.570 -0.138 0.000 2.151 158 I HA -0.384 3.789 4.170 0.004 0.000 0.243 158 I C 2.826 178.907 176.117 -0.061 0.000 1.080 158 I CA 1.924 63.172 61.300 -0.088 0.000 1.339 158 I CB -0.424 37.531 38.000 -0.074 0.000 1.039 158 I HN 0.488 nan 8.210 nan 0.000 0.409 159 Q N 0.142 119.902 119.800 -0.067 0.000 2.123 159 Q HA -0.119 4.224 4.340 0.004 0.000 0.199 159 Q C 2.373 178.395 176.000 0.036 0.000 0.966 159 Q CA 1.157 56.971 55.803 0.019 0.000 0.845 159 Q CB -0.038 28.787 28.738 0.145 0.000 0.907 159 Q HN 0.531 nan 8.270 nan 0.000 0.439 160 L N 0.020 121.260 121.223 0.028 0.000 2.156 160 L HA -0.121 4.221 4.340 0.004 0.000 0.208 160 L C 2.303 179.208 176.870 0.059 0.000 1.095 160 L CA 0.965 55.864 54.840 0.099 0.000 0.770 160 L CB -0.405 41.763 42.059 0.182 0.000 0.914 160 L HN 0.221 nan 8.230 nan 0.000 0.439 161 T N -0.978 113.576 114.554 -0.000 0.000 2.788 161 T HA -0.204 4.148 4.350 0.004 0.000 0.268 161 T C 2.052 176.739 174.700 -0.021 0.000 1.044 161 T CA 1.185 63.268 62.100 -0.028 0.000 1.139 161 T CB -0.118 68.723 68.868 -0.045 0.000 0.867 161 T HN 0.087 nan 8.240 nan 0.000 0.454 162 R N 0.738 121.230 120.500 -0.012 0.000 2.093 162 R HA 0.283 4.625 4.340 0.004 0.000 0.224 162 R C 2.205 178.497 176.300 -0.014 0.000 1.101 162 R CA 0.898 56.992 56.100 -0.010 0.000 0.979 162 R CB -0.499 29.798 30.300 -0.005 0.000 0.877 162 R HN 0.353 nan 8.270 nan 0.000 0.441 163 M N -0.903 118.688 119.600 -0.015 0.000 2.476 163 M HA 0.033 4.515 4.480 0.004 0.000 0.262 163 M C 1.135 177.418 176.300 -0.027 0.000 1.079 163 M CA 1.418 56.689 55.300 -0.048 0.000 1.104 163 M CB 0.133 32.672 32.600 -0.101 0.000 1.409 163 M HN 0.195 nan 8.290 nan 0.000 0.467 164 A N -0.523 122.302 122.820 0.009 0.000 2.251 164 A HA 0.360 4.683 4.320 0.004 0.000 0.209 164 A C 1.422 178.996 177.584 -0.015 0.000 1.187 164 A CA 0.683 52.731 52.037 0.019 0.000 0.823 164 A CB -0.620 18.378 19.000 -0.002 0.000 0.846 164 A HN 0.675 nan 8.150 nan 0.000 0.486 165 G N -1.807 106.980 108.800 -0.021 0.000 2.147 165 G HA2 0.113 4.075 3.960 0.004 0.000 0.244 165 G HA3 0.113 4.075 3.960 0.004 0.000 0.244 165 G C 0.311 175.187 174.900 -0.041 0.000 1.005 165 G CA 0.419 45.503 45.100 -0.027 0.000 0.713 165 G HN 1.542 nan 8.290 nan 0.000 0.515 166 A N -0.639 122.156 122.820 -0.042 0.000 2.281 166 A HA 0.865 5.188 4.320 0.004 0.000 0.329 166 A C 0.173 177.745 177.584 -0.021 0.000 1.122 166 A CA -0.697 51.310 52.037 -0.051 0.000 0.850 166 A CB 0.907 19.869 19.000 -0.063 0.000 1.207 166 A HN 0.737 nan 8.150 nan 0.000 0.495 167 I N 2.543 123.114 120.570 0.001 0.000 2.337 167 I HA 0.277 4.449 4.170 0.004 0.000 0.285 167 I C -2.231 173.917 176.117 0.051 0.000 1.041 167 I CA -1.917 59.426 61.300 0.071 0.000 1.199 167 I CB 1.613 39.733 38.000 0.201 0.000 1.370 167 I HN 0.386 nan 8.210 nan 0.000 0.470 168 P HA 0.305 nan 4.420 nan 0.000 0.286 168 P C -0.992 176.210 177.300 -0.163 0.000 1.269 168 P CA -0.141 62.916 63.100 -0.071 0.000 0.787 168 P CB 1.098 32.755 31.700 -0.071 0.000 0.920 169 L N 3.378 124.486 121.223 -0.191 0.000 2.346 169 L HA 0.633 4.975 4.340 0.004 0.000 0.276 169 L C -0.036 176.690 176.870 -0.240 0.000 1.006 169 L CA -1.218 53.435 54.840 -0.312 0.000 0.817 169 L CB 2.238 44.136 42.059 -0.269 0.000 1.272 169 L HN 0.081 nan 8.230 nan 0.000 0.421 170 V N 0.664 120.390 119.914 -0.313 0.000 2.769 170 V HA 0.608 4.731 4.120 0.004 0.000 0.312 170 V C 0.039 176.068 176.094 -0.108 0.000 1.061 170 V CA -0.485 61.703 62.300 -0.186 0.000 0.931 170 V CB 2.453 34.185 31.823 -0.152 0.000 1.010 170 V HN 0.907 nan 8.190 nan 0.000 0.433 171 T N 0.839 115.405 114.554 0.020 0.000 2.829 171 T HA 0.936 5.289 4.350 0.004 0.000 0.280 171 T C -0.567 174.267 174.700 0.223 0.000 0.999 171 T CA -0.242 61.964 62.100 0.177 0.000 0.983 171 T CB 1.863 70.841 68.868 0.182 0.000 0.968 171 T HN 1.528 nan 8.240 nan 0.000 0.446 172 A N 1.132 124.157 122.820 0.341 0.000 2.597 172 A HA 0.776 5.098 4.320 0.004 0.000 0.292 172 A C 0.359 178.070 177.584 0.211 0.000 1.057 172 A CA -0.562 51.681 52.037 0.342 0.000 0.674 172 A CB 0.572 19.660 19.000 0.147 0.000 1.278 172 A HN 1.384 nan 8.150 nan 0.000 0.416 173 G N -0.115 108.729 108.800 0.074 0.000 3.591 173 G HA2 0.481 4.443 3.960 0.004 0.000 0.282 173 G HA3 0.481 4.443 3.960 0.004 0.000 0.282 173 G C 0.180 174.981 174.900 -0.164 0.000 1.238 173 G CA 0.862 45.754 45.100 -0.347 0.000 0.993 173 G HN 1.678 nan 8.290 nan 0.000 0.542 174 S N -1.142 114.517 115.700 -0.069 0.000 2.570 174 S HA 0.229 4.701 4.470 0.004 0.000 0.286 174 S C 0.502 175.093 174.600 -0.015 0.000 1.143 174 S CA -0.514 57.662 58.200 -0.041 0.000 0.921 174 S CB 1.390 64.575 63.200 -0.025 0.000 1.108 174 S HN -0.007 nan 8.310 nan 0.000 0.456 175 Q N 3.034 122.826 119.800 -0.013 0.000 2.061 175 Q HA -0.129 4.213 4.340 0.004 0.000 0.204 175 Q C 1.795 177.796 176.000 0.001 0.000 0.984 175 Q CA 1.923 57.725 55.803 -0.003 0.000 0.846 175 Q CB -0.438 28.300 28.738 0.000 0.000 0.902 175 Q HN 0.852 nan 8.270 nan 0.000 0.421 176 K N 0.776 121.178 120.400 0.004 0.000 2.107 176 K HA -0.225 4.097 4.320 0.004 0.000 0.211 176 K C 1.944 178.552 176.600 0.014 0.000 1.049 176 K CA 1.832 58.125 56.287 0.011 0.000 0.927 176 K CB 0.087 32.596 32.500 0.014 0.000 0.714 176 K HN 0.077 nan 8.250 nan 0.000 0.452 177 K N 0.257 120.665 120.400 0.012 0.000 2.007 177 K HA -0.070 4.253 4.320 0.004 0.000 0.206 177 K C 2.202 178.807 176.600 0.008 0.000 1.047 177 K CA 1.391 57.689 56.287 0.017 0.000 0.937 177 K CB -0.237 32.277 32.500 0.024 0.000 0.718 177 K HN 0.102 nan 8.250 nan 0.000 0.438 178 L N 1.620 122.843 121.223 0.000 0.000 2.051 178 L HA -0.313 4.030 4.340 0.004 0.000 0.214 178 L C 2.654 179.511 176.870 -0.022 0.000 1.076 178 L CA 1.550 56.378 54.840 -0.020 0.000 0.758 178 L CB -0.544 41.500 42.059 -0.024 0.000 0.890 178 L HN 0.320 nan 8.230 nan 0.000 0.433 179 Q N -1.108 118.688 119.800 -0.008 0.000 2.096 179 Q HA -0.295 4.047 4.340 0.004 0.000 0.204 179 Q C 2.191 178.192 176.000 0.002 0.000 0.982 179 Q CA 2.077 57.879 55.803 -0.002 0.000 0.850 179 Q CB -0.231 28.511 28.738 0.006 0.000 0.901 179 Q HN 0.381 nan 8.270 nan 0.000 0.422 180 M N 0.344 119.949 119.600 0.009 0.000 2.132 180 M HA -0.047 4.435 4.480 0.004 0.000 0.263 180 M C 1.935 178.241 176.300 0.010 0.000 1.065 180 M CA 1.757 57.067 55.300 0.017 0.000 1.122 180 M CB -0.349 32.268 32.600 0.029 0.000 1.365 180 M HN 0.143 nan 8.290 nan 0.000 0.411 181 A N -0.490 122.328 122.820 -0.004 0.000 1.978 181 A HA -0.225 4.098 4.320 0.004 0.000 0.220 181 A C 2.152 179.718 177.584 -0.030 0.000 1.170 181 A CA 2.021 54.046 52.037 -0.021 0.000 0.636 181 A CB -0.999 17.976 19.000 -0.041 0.000 0.810 181 A HN 0.707 nan 8.150 nan 0.000 0.448 182 E N -0.009 120.173 120.200 -0.030 0.000 2.077 182 E HA -0.204 4.149 4.350 0.004 0.000 0.193 182 E C 1.813 178.409 176.600 -0.008 0.000 0.989 182 E CA 1.372 57.755 56.400 -0.028 0.000 0.800 182 E CB -0.083 29.604 29.700 -0.022 0.000 0.746 182 E HN 0.639 nan 8.360 nan 0.000 0.452 183 K N 0.035 120.437 120.400 0.004 0.000 2.288 183 K HA -0.053 4.269 4.320 0.004 0.000 0.201 183 K C 2.049 178.661 176.600 0.021 0.000 1.048 183 K CA 0.551 56.847 56.287 0.015 0.000 0.956 183 K CB 0.061 32.574 32.500 0.022 0.000 0.746 183 K HN 0.223 nan 8.250 nan 0.000 0.461 184 L N -0.435 120.799 121.223 0.018 0.000 2.395 184 L HA 0.016 4.359 4.340 0.004 0.000 0.218 184 L C 1.135 178.013 176.870 0.014 0.000 1.130 184 L CA 0.705 55.561 54.840 0.027 0.000 0.826 184 L CB 0.022 42.095 42.059 0.023 0.000 0.941 184 L HN 0.450 nan 8.230 nan 0.000 0.451 185 G N -0.479 108.321 108.800 -0.000 0.000 2.147 185 G HA2 -0.102 3.861 3.960 0.004 0.000 0.128 185 G HA3 -0.102 3.861 3.960 0.004 0.000 0.128 185 G C 0.181 175.066 174.900 -0.024 0.000 1.026 185 G CA -0.301 44.796 45.100 -0.004 0.000 0.693 185 G HN 0.351 nan 8.290 nan 0.000 0.499 186 A N 0.398 123.190 122.820 -0.046 0.000 2.451 186 A HA 0.791 5.113 4.320 0.004 0.000 0.266 186 A C 1.639 179.169 177.584 -0.090 0.000 1.119 186 A CA 1.098 53.081 52.037 -0.090 0.000 0.786 186 A CB 0.635 19.562 19.000 -0.122 0.000 1.061 186 A HN 1.722 nan 8.150 nan 0.000 0.503 187 A N 2.689 125.451 122.820 -0.097 0.000 1.930 187 A HA 0.394 4.717 4.320 0.004 0.000 0.217 187 A C 1.284 178.790 177.584 -0.131 0.000 1.175 187 A CA 1.850 53.864 52.037 -0.038 0.000 0.627 187 A CB -0.263 18.769 19.000 0.053 0.000 0.815 187 A HN 2.076 nan 8.150 nan 0.000 0.443 188 A N -2.609 119.978 122.820 -0.387 0.000 2.594 188 A HA 0.676 4.998 4.320 0.004 0.000 0.291 188 A C -0.182 176.993 177.584 -0.680 0.000 1.105 188 A CA -0.060 51.661 52.037 -0.528 0.000 0.694 188 A CB 0.962 19.483 19.000 -0.798 0.000 1.291 188 A HN 1.378 nan 8.150 nan 0.000 0.410 189 G N -0.278 108.046 108.800 -0.793 0.000 2.753 189 G HA2 0.623 4.585 3.960 0.004 0.000 0.295 189 G HA3 0.623 4.585 3.960 0.004 0.000 0.295 189 G C -1.393 173.133 174.900 -0.622 0.000 1.437 189 G CA -0.409 44.293 45.100 -0.663 0.000 1.094 189 G HN 0.522 nan 8.290 nan 0.000 0.540 190 F N 1.335 121.301 119.950 0.026 0.000 2.482 190 F HA 0.420 4.950 4.527 0.004 0.000 0.331 190 F C 0.324 176.182 175.800 0.095 0.000 1.115 190 F CA -1.307 56.733 58.000 0.066 0.000 0.955 190 F CB 2.424 41.486 39.000 0.104 0.000 1.136 190 F HN 0.316 nan 8.300 nan 0.000 0.452 191 N N 2.932 121.773 118.700 0.235 0.000 2.482 191 N HA -0.031 4.712 4.740 0.004 0.000 0.242 191 N C 0.575 176.149 175.510 0.107 0.000 1.100 191 N CA -0.264 52.848 53.050 0.104 0.000 0.946 191 N CB 0.148 38.650 38.487 0.024 0.000 1.227 191 N HN 0.681 nan 8.380 nan 0.000 0.508 192 Y N 2.531 122.927 120.300 0.160 0.000 2.651 192 Y HA 0.047 4.599 4.550 0.004 0.000 0.296 192 Y C 1.030 177.003 175.900 0.122 0.000 1.150 192 Y CA 0.866 59.069 58.100 0.173 0.000 1.348 192 Y CB -0.015 38.567 38.460 0.203 0.000 0.983 192 Y HN 0.295 nan 8.280 nan 0.000 0.555 193 K N 0.268 120.476 120.400 -0.320 0.000 2.323 193 K HA 0.088 4.410 4.320 0.004 0.000 0.197 193 K C 1.447 178.007 176.600 -0.068 0.000 1.043 193 K CA 0.372 56.540 56.287 -0.199 0.000 0.997 193 K CB 0.167 32.479 32.500 -0.313 0.000 0.807 193 K HN 0.220 nan 8.250 nan 0.000 0.497 194 K N 1.192 121.566 120.400 -0.043 0.000 2.348 194 K HA 0.061 4.384 4.320 0.004 0.000 0.194 194 K C 0.570 177.178 176.600 0.013 0.000 1.052 194 K CA 0.565 56.846 56.287 -0.010 0.000 1.004 194 K CB 0.702 33.200 32.500 -0.003 0.000 0.873 194 K HN 0.372 nan 8.250 nan 0.000 0.523 195 E N 0.357 120.580 120.200 0.039 0.000 2.449 195 E HA 0.229 4.581 4.350 0.004 0.000 0.278 195 E C -1.572 175.039 176.600 0.020 0.000 0.992 195 E CA -0.850 55.564 56.400 0.023 0.000 0.807 195 E CB 1.177 30.898 29.700 0.036 0.000 1.350 195 E HN -0.261 nan 8.360 nan 0.000 0.462 196 D N 0.673 121.032 120.400 -0.068 0.000 2.313 196 D HA 0.123 4.766 4.640 0.004 0.000 0.239 196 D C 0.355 176.516 176.300 -0.231 0.000 1.142 196 D CA -0.715 53.183 54.000 -0.169 0.000 0.847 196 D CB 0.434 41.096 40.800 -0.231 0.000 1.082 196 D HN 0.509 nan 8.370 nan 0.000 0.480 197 F N 2.430 122.262 119.950 -0.197 0.000 2.407 197 F HA 0.047 4.576 4.527 0.004 0.000 0.299 197 F C 1.980 177.584 175.800 -0.326 0.000 1.097 197 F CA 0.224 58.059 58.000 -0.274 0.000 1.422 197 F CB -0.554 38.414 39.000 -0.053 0.000 1.067 197 F HN 0.305 nan 8.300 nan 0.000 0.539 198 S N 0.408 115.602 115.700 -0.843 0.000 2.345 198 S HA -0.165 4.308 4.470 0.004 0.000 0.220 198 S C 2.065 176.457 174.600 -0.347 0.000 1.031 198 S CA 1.537 59.389 58.200 -0.579 0.000 0.996 198 S CB -0.330 62.493 63.200 -0.629 0.000 0.882 198 S HN 0.467 nan 8.310 nan 0.000 0.445 199 E N 1.326 121.326 120.200 -0.333 0.000 2.106 199 E HA 0.004 4.357 4.350 0.004 0.000 0.192 199 E C 2.342 178.784 176.600 -0.263 0.000 0.984 199 E CA 1.038 57.291 56.400 -0.244 0.000 0.806 199 E CB -0.768 28.811 29.700 -0.202 0.000 0.750 199 E HN 0.566 nan 8.360 nan 0.000 0.458 200 A N 0.999 123.575 122.820 -0.408 0.000 1.883 200 A HA -0.193 4.130 4.320 0.004 0.000 0.217 200 A C 2.483 179.754 177.584 -0.523 0.000 1.186 200 A CA 2.252 53.915 52.037 -0.624 0.000 0.624 200 A CB -1.037 17.162 19.000 -1.335 0.000 0.822 200 A HN 0.256 nan 8.150 nan 0.000 0.444 201 T N 0.567 114.841 114.554 -0.466 0.000 2.622 201 T HA -0.139 4.214 4.350 0.004 0.000 0.266 201 T C 1.828 176.488 174.700 -0.066 0.000 1.047 201 T CA 1.592 63.620 62.100 -0.120 0.000 1.159 201 T CB -0.490 68.356 68.868 -0.038 0.000 0.863 201 T HN 0.359 nan 8.240 nan 0.000 0.422 202 L N 0.723 121.879 121.223 -0.112 0.000 2.127 202 L HA -0.170 4.173 4.340 0.004 0.000 0.211 202 L C 2.644 179.473 176.870 -0.069 0.000 1.089 202 L CA 1.439 56.226 54.840 -0.088 0.000 0.757 202 L CB -0.454 41.545 42.059 -0.100 0.000 0.899 202 L HN 0.277 nan 8.230 nan 0.000 0.434 203 K N 0.162 120.523 120.400 -0.065 0.000 1.984 203 K HA -0.233 4.089 4.320 0.004 0.000 0.209 203 K C 2.203 178.801 176.600 -0.003 0.000 1.046 203 K CA 1.535 57.800 56.287 -0.036 0.000 0.934 203 K CB -0.326 32.156 32.500 -0.030 0.000 0.717 203 K HN 0.062 nan 8.250 nan 0.000 0.438 204 F N 1.933 121.837 119.950 -0.077 0.000 2.120 204 F HA -0.214 4.315 4.527 0.004 0.000 0.300 204 F C 1.888 177.563 175.800 -0.208 0.000 1.095 204 F CA 2.119 60.082 58.000 -0.061 0.000 1.249 204 F CB -0.300 38.730 39.000 0.051 0.000 0.995 204 F HN 0.208 nan 8.300 nan 0.000 0.480 205 T N -2.514 111.975 114.554 -0.108 0.000 3.272 205 T HA 0.104 4.456 4.350 0.004 0.000 0.250 205 T C 0.562 175.156 174.700 -0.176 0.000 1.082 205 T CA -0.072 61.781 62.100 -0.412 0.000 0.968 205 T CB -0.245 68.317 68.868 -0.509 0.000 1.015 205 T HN 0.268 nan 8.240 nan 0.000 0.563 206 K N 0.482 120.808 120.400 -0.123 0.000 3.160 206 K HA -0.203 4.119 4.320 0.004 0.000 0.280 206 K C 1.162 177.738 176.600 -0.040 0.000 1.154 206 K CA 0.723 56.970 56.287 -0.068 0.000 0.822 206 K CB -2.517 29.959 32.500 -0.040 0.000 1.239 206 K HN 1.154 nan 8.250 nan 0.000 0.489 207 G N -1.198 107.573 108.800 -0.047 0.000 2.148 207 G HA2 -0.328 3.635 3.960 0.004 0.000 0.254 207 G HA3 -0.328 3.635 3.960 0.004 0.000 0.254 207 G C 0.947 175.839 174.900 -0.013 0.000 0.981 207 G CA 0.953 46.034 45.100 -0.031 0.000 0.670 207 G HN 0.859 nan 8.290 nan 0.000 0.528 208 A N -0.489 122.328 122.820 -0.005 0.000 1.984 208 A HA 0.634 4.957 4.320 0.004 0.000 0.214 208 A C 2.192 179.795 177.584 0.031 0.000 1.173 208 A CA 1.987 54.044 52.037 0.032 0.000 0.673 208 A CB -0.207 18.849 19.000 0.094 0.000 0.830 208 A HN 2.636 nan 8.150 nan 0.000 0.453 209 G N -1.485 107.315 108.800 0.000 0.000 2.707 209 G HA2 0.182 4.144 3.960 0.004 0.000 0.686 209 G HA3 0.182 4.144 3.960 0.004 0.000 0.686 209 G C -0.134 174.798 174.900 0.054 0.000 1.315 209 G CA -0.347 44.754 45.100 0.000 0.000 0.832 209 G HN 1.617 nan 8.290 nan 0.000 0.573 210 V N -1.562 118.379 119.914 0.046 0.000 3.003 210 V HA 0.601 4.724 4.120 0.004 0.000 0.305 210 V C 1.122 177.280 176.094 0.107 0.000 1.078 210 V CA 0.425 62.791 62.300 0.110 0.000 1.083 210 V CB 1.516 33.373 31.823 0.057 0.000 1.039 210 V HN 0.829 nan 8.190 nan 0.000 0.481 211 N N 1.331 120.110 118.700 0.131 0.000 2.368 211 N HA 0.363 5.106 4.740 0.004 0.000 0.178 211 N C -0.333 175.211 175.510 0.058 0.000 1.076 211 N CA -0.060 53.039 53.050 0.081 0.000 0.889 211 N CB 0.593 39.118 38.487 0.063 0.000 1.040 211 N HN 0.609 nan 8.380 nan 0.000 0.463 212 L N 1.019 122.276 121.223 0.056 0.000 2.470 212 L HA 0.525 4.868 4.340 0.004 0.000 0.268 212 L C -1.840 175.062 176.870 0.054 0.000 0.964 212 L CA -0.597 54.275 54.840 0.054 0.000 0.839 212 L CB 1.720 43.790 42.059 0.019 0.000 1.276 212 L HN -0.071 nan 8.230 nan 0.000 0.403 213 I N 5.709 126.341 120.570 0.104 0.000 2.404 213 I HA 0.356 4.528 4.170 0.004 0.000 0.293 213 I C -0.586 175.661 176.117 0.217 0.000 0.992 213 I CA -0.648 60.717 61.300 0.109 0.000 1.149 213 I CB 1.787 39.828 38.000 0.070 0.000 1.315 213 I HN 0.464 nan 8.210 nan 0.000 0.446 214 L N 5.341 126.665 121.223 0.168 0.000 2.494 214 L HA 0.275 4.617 4.340 0.004 0.000 0.251 214 L C -0.361 176.769 176.870 0.433 0.000 1.119 214 L CA -0.378 54.635 54.840 0.288 0.000 1.026 214 L CB 0.089 42.250 42.059 0.170 0.000 1.370 214 L HN 0.526 nan 8.230 nan 0.000 0.426 215 D N 1.752 122.453 120.400 0.501 0.000 2.339 215 D HA 0.123 4.765 4.640 0.004 0.000 0.241 215 D C 0.692 177.037 176.300 0.076 0.000 1.183 215 D CA -0.457 53.812 54.000 0.448 0.000 0.859 215 D CB 1.215 42.419 40.800 0.674 0.000 1.067 215 D HN 0.574 nan 8.370 nan 0.000 0.484 216 C N 3.572 122.767 119.300 -0.176 0.000 3.125 216 C HA 0.411 4.873 4.460 0.004 0.000 0.284 216 C C 1.523 176.301 174.990 -0.354 0.000 1.386 216 C CA -0.598 58.084 59.018 -0.559 0.000 1.763 216 C CB -0.872 26.394 27.740 -0.790 0.000 2.377 216 C HN 0.538 nan 8.230 nan 0.000 0.620 217 I N 1.515 121.896 120.570 -0.315 0.000 2.685 217 I HA 0.361 4.534 4.170 0.004 0.000 0.251 217 I C 2.069 178.023 176.117 -0.271 0.000 1.102 217 I CA 2.068 63.090 61.300 -0.464 0.000 1.442 217 I CB -1.563 35.794 38.000 -1.072 0.000 1.194 217 I HN 0.562 nan 8.210 nan 0.000 0.448 218 G N 0.835 109.576 108.800 -0.099 0.000 2.947 218 G HA2 -0.259 3.704 3.960 0.004 0.000 0.251 218 G HA3 -0.259 3.704 3.960 0.004 0.000 0.251 218 G C 1.100 176.112 174.900 0.187 0.000 1.481 218 G CA 0.433 45.563 45.100 0.051 0.000 1.006 218 G HN 0.488 nan 8.290 nan 0.000 0.561 219 G N 0.702 109.586 108.800 0.140 0.000 2.480 219 G HA2 0.032 3.995 3.960 0.004 0.000 0.216 219 G HA3 0.032 3.995 3.960 0.004 0.000 0.216 219 G C 2.327 177.429 174.900 0.336 0.000 1.200 219 G CA 3.400 48.657 45.100 0.261 0.000 0.782 219 G HN 2.021 nan 8.290 nan 0.000 0.554 220 S N -0.963 114.852 115.700 0.192 0.000 2.469 220 S HA -0.050 4.422 4.470 0.004 0.000 0.238 220 S C 1.947 176.753 174.600 0.344 0.000 0.998 220 S CA 1.061 59.386 58.200 0.207 0.000 0.957 220 S CB -0.529 62.762 63.200 0.152 0.000 0.764 220 S HN 0.609 nan 8.310 nan 0.000 0.514 221 Y N 0.535 120.886 120.300 0.086 0.000 2.458 221 Y HA 0.144 4.697 4.550 0.004 0.000 0.254 221 Y C 2.177 178.195 175.900 0.197 0.000 1.120 221 Y CA -0.509 57.663 58.100 0.120 0.000 1.282 221 Y CB -0.040 38.434 38.460 0.023 0.000 1.109 221 Y HN 0.468 nan 8.280 nan 0.000 0.526 222 W N 1.902 123.432 121.300 0.384 0.000 2.325 222 W HA -0.208 4.455 4.660 0.004 0.000 0.299 222 W C 0.817 177.495 176.519 0.264 0.000 1.215 222 W CA 1.557 59.188 57.345 0.476 0.000 1.244 222 W CB -0.629 29.102 29.460 0.450 0.000 1.140 222 W HN 0.183 nan 8.180 nan 0.000 0.523 223 E N 1.089 120.811 120.200 -0.797 0.000 2.072 223 E HA -0.170 4.183 4.350 0.004 0.000 0.191 223 E C 2.190 178.531 176.600 -0.431 0.000 0.985 223 E CA 1.504 57.320 56.400 -0.972 0.000 0.801 223 E CB -0.307 28.762 29.700 -1.052 0.000 0.750 223 E HN 0.388 nan 8.360 nan 0.000 0.452 224 K N 0.674 120.851 120.400 -0.373 0.000 2.057 224 K HA -0.061 4.262 4.320 0.004 0.000 0.206 224 K C 2.020 178.442 176.600 -0.297 0.000 1.050 224 K CA 0.762 56.774 56.287 -0.458 0.000 0.935 224 K CB -0.061 31.933 32.500 -0.842 0.000 0.715 224 K HN 0.004 nan 8.250 nan 0.000 0.439 225 N N 0.893 119.529 118.700 -0.107 0.000 2.069 225 N HA -0.149 4.593 4.740 0.004 0.000 0.191 225 N C 1.899 177.157 175.510 -0.420 0.000 1.031 225 N CA 1.191 54.109 53.050 -0.220 0.000 0.852 225 N CB -0.373 37.836 38.487 -0.464 0.000 1.018 225 N HN -0.049 nan 8.380 nan 0.000 0.423 226 V N 1.661 121.365 119.914 -0.351 0.000 2.407 226 V HA -0.193 3.929 4.120 0.004 0.000 0.248 226 V C 1.897 177.947 176.094 -0.074 0.000 1.055 226 V CA 1.329 63.535 62.300 -0.157 0.000 1.049 226 V CB -0.651 31.274 31.823 0.172 0.000 0.662 226 V HN 0.250 nan 8.190 nan 0.000 0.455 227 N N 0.615 119.252 118.700 -0.105 0.000 2.036 227 N HA -0.190 4.552 4.740 0.004 0.000 0.195 227 N C 1.762 177.222 175.510 -0.083 0.000 1.037 227 N CA 2.129 55.125 53.050 -0.090 0.000 0.855 227 N CB -0.600 37.791 38.487 -0.161 0.000 1.033 227 N HN 0.750 nan 8.380 nan 0.000 0.423 228 C N -0.523 118.705 119.300 -0.122 0.000 2.626 228 C HA 0.428 4.890 4.460 0.004 0.000 0.266 228 C C 0.799 175.750 174.990 -0.065 0.000 1.317 228 C CA -1.273 57.690 59.018 -0.090 0.000 1.716 228 C CB -1.682 26.002 27.740 -0.092 0.000 1.819 228 C HN 0.244 nan 8.230 nan 0.000 0.578 229 L N 2.677 123.849 121.223 -0.086 0.000 2.410 229 L HA 0.583 4.926 4.340 0.004 0.000 0.273 229 L C 0.632 177.493 176.870 -0.015 0.000 1.144 229 L CA 0.081 54.883 54.840 -0.062 0.000 0.863 229 L CB 0.029 42.030 42.059 -0.097 0.000 1.140 229 L HN 0.437 nan 8.230 nan 0.000 0.463 230 A N 5.422 128.247 122.820 0.008 0.000 2.280 230 A HA 0.411 4.733 4.320 0.004 0.000 0.268 230 A C -0.023 177.557 177.584 -0.007 0.000 1.111 230 A CA -0.629 51.415 52.037 0.013 0.000 0.814 230 A CB -0.014 19.015 19.000 0.048 0.000 1.093 230 A HN 0.791 nan 8.150 nan 0.000 0.498 231 L N 0.792 121.995 121.223 -0.034 0.000 2.525 231 L HA 0.058 4.401 4.340 0.004 0.000 0.278 231 L C 0.133 176.988 176.870 -0.025 0.000 1.218 231 L CA 0.436 55.238 54.840 -0.064 0.000 0.878 231 L CB -0.082 41.923 42.059 -0.089 0.000 1.127 231 L HN 0.838 nan 8.230 nan 0.000 0.492 232 D N 0.855 121.242 120.400 -0.022 0.000 3.012 232 D HA -0.141 4.501 4.640 0.004 0.000 0.222 232 D C 0.529 176.843 176.300 0.023 0.000 1.167 232 D CA 1.085 55.084 54.000 -0.001 0.000 0.854 232 D CB -1.172 39.622 40.800 -0.009 0.000 1.107 232 D HN 0.817 nan 8.370 nan 0.000 0.421 233 G N -0.179 108.644 108.800 0.039 0.000 2.444 233 G HA2 0.442 4.404 3.960 0.004 0.000 0.268 233 G HA3 0.442 4.404 3.960 0.004 0.000 0.268 233 G C 0.170 175.129 174.900 0.099 0.000 1.203 233 G CA -0.551 44.585 45.100 0.060 0.000 0.835 233 G HN -0.029 nan 8.290 nan 0.000 0.543 234 R N 0.062 120.624 120.500 0.103 0.000 2.349 234 R HA 0.365 4.707 4.340 0.004 0.000 0.299 234 R C -0.959 175.490 176.300 0.247 0.000 1.027 234 R CA -0.572 55.615 56.100 0.144 0.000 0.958 234 R CB 1.250 31.602 30.300 0.088 0.000 1.047 234 R HN 0.575 nan 8.270 nan 0.000 0.468 235 W N 5.096 126.431 121.300 0.058 0.000 2.443 235 W HA 0.363 5.025 4.660 0.003 0.000 0.303 235 W C -1.435 175.141 176.519 0.095 0.000 0.991 235 W CA -1.265 56.135 57.345 0.092 0.000 1.522 235 W CB 0.815 30.342 29.460 0.111 0.000 1.315 235 W HN 0.230 nan 8.180 nan 0.000 0.419 236 V N 7.779 127.915 119.914 0.370 0.000 2.427 236 V HA 0.104 4.226 4.120 0.004 0.000 0.268 236 V C 0.039 176.301 176.094 0.279 0.000 1.046 236 V CA -0.481 61.951 62.300 0.220 0.000 0.970 236 V CB 0.652 32.567 31.823 0.153 0.000 1.001 236 V HN 0.337 nan 8.190 nan 0.000 0.476 237 L N 7.528 128.820 121.223 0.114 0.000 2.282 237 L HA 0.511 4.853 4.340 0.004 0.000 0.288 237 L C -0.156 176.833 176.870 0.197 0.000 1.033 237 L CA 0.051 54.946 54.840 0.091 0.000 0.807 237 L CB 0.906 42.884 42.059 -0.136 0.000 1.209 237 L HN 0.714 nan 8.230 nan 0.000 0.423 238 Y N 3.135 123.447 120.300 0.020 0.000 2.954 238 Y HA 0.639 5.192 4.550 0.006 0.000 0.267 238 Y C 0.506 176.420 175.900 0.023 0.000 1.093 238 Y CA -0.124 57.988 58.100 0.020 0.000 1.257 238 Y CB -0.321 38.162 38.460 0.039 0.000 1.317 238 Y HN 0.431 nan 8.280 nan 0.000 0.587 239 G N 0.993 109.578 108.800 -0.358 0.000 2.485 239 G HA2 0.276 4.239 3.960 0.004 0.000 0.192 239 G HA3 0.276 4.239 3.960 0.004 0.000 0.192 239 G C 0.395 175.186 174.900 -0.182 0.000 1.368 239 G CA 0.207 45.095 45.100 -0.352 0.000 0.685 239 G HN 0.369 nan 8.290 nan 0.000 0.608 240 L N 0.269 121.390 121.223 -0.169 0.000 3.898 240 L HA -0.211 4.132 4.340 0.004 0.000 0.407 240 L C 1.915 178.711 176.870 -0.123 0.000 1.207 240 L CA 0.058 54.826 54.840 -0.120 0.000 0.931 240 L CB -1.950 40.054 42.059 -0.090 0.000 2.014 240 L HN 0.335 nan 8.230 nan 0.000 0.858 241 M N -0.156 119.345 119.600 -0.165 0.000 2.156 241 M HA -0.018 4.465 4.480 0.004 0.000 0.264 241 M C 1.765 177.977 176.300 -0.147 0.000 1.067 241 M CA 2.329 57.539 55.300 -0.149 0.000 1.131 241 M CB -0.133 32.360 32.600 -0.179 0.000 1.368 241 M HN 0.505 nan 8.290 nan 0.000 0.416 242 G N 0.017 108.695 108.800 -0.202 0.000 3.814 242 G HA2 0.490 4.453 3.960 0.004 0.000 0.293 242 G HA3 0.490 4.453 3.960 0.004 0.000 0.293 242 G C 0.269 175.116 174.900 -0.088 0.000 1.243 242 G CA 0.296 45.289 45.100 -0.178 0.000 1.053 242 G HN 0.584 nan 8.290 nan 0.000 0.562 243 G N -1.370 107.395 108.800 -0.059 0.000 2.530 243 G HA2 0.495 4.458 3.960 0.004 0.000 0.081 243 G HA3 0.495 4.458 3.960 0.004 0.000 0.081 243 G C 0.503 175.391 174.900 -0.020 0.000 1.062 243 G CA 0.857 45.951 45.100 -0.009 0.000 1.108 243 G HN 1.427 nan 8.290 nan 0.000 0.466 244 G N -0.705 108.092 108.800 -0.005 0.000 2.705 244 G HA2 -0.019 3.943 3.960 0.004 0.000 0.193 244 G HA3 -0.019 3.943 3.960 0.004 0.000 0.193 244 G C -0.293 174.593 174.900 -0.024 0.000 1.015 244 G CA 0.809 45.892 45.100 -0.028 0.000 0.743 244 G HN 0.892 nan 8.290 nan 0.000 0.476 245 D N 0.847 121.248 120.400 0.002 0.000 2.294 245 D HA 0.717 5.360 4.640 0.004 0.000 0.250 245 D C 0.305 176.618 176.300 0.021 0.000 1.058 245 D CA -0.034 53.965 54.000 -0.000 0.000 0.950 245 D CB 1.458 42.267 40.800 0.014 0.000 1.158 245 D HN 0.142 nan 8.370 nan 0.000 0.453 246 I N 0.948 121.495 120.570 -0.038 0.000 2.828 246 I HA 0.306 4.478 4.170 0.004 0.000 0.302 246 I C 0.560 176.662 176.117 -0.024 0.000 1.101 246 I CA -0.610 60.633 61.300 -0.095 0.000 1.031 246 I CB 1.808 39.587 38.000 -0.369 0.000 1.231 246 I HN 0.591 nan 8.210 nan 0.000 0.427 247 N N 0.441 119.196 118.700 0.092 0.000 1.986 247 N HA 0.145 4.887 4.740 0.004 0.000 0.227 247 N C 0.389 175.996 175.510 0.163 0.000 1.387 247 N CA -0.232 52.887 53.050 0.115 0.000 0.810 247 N CB 1.728 40.306 38.487 0.151 0.000 1.140 247 N HN 0.637 nan 8.380 nan 0.000 0.504 248 G N 1.646 110.615 108.800 0.282 0.000 3.107 248 G HA2 0.479 4.441 3.960 0.004 0.000 0.232 248 G HA3 0.479 4.441 3.960 0.004 0.000 0.232 248 G C -2.469 172.535 174.900 0.173 0.000 1.339 248 G CA -0.941 44.383 45.100 0.373 0.000 1.033 248 G HN -0.023 nan 8.290 nan 0.000 0.567 249 P HA 0.169 nan 4.420 nan 0.000 0.212 249 P C 0.891 178.315 177.300 0.207 0.000 1.816 249 P CA -0.469 62.733 63.100 0.169 0.000 0.944 249 P CB 0.649 32.453 31.700 0.174 0.000 1.896 250 L N 0.722 121.906 121.223 -0.065 0.000 2.017 250 L HA -0.109 4.233 4.340 0.004 0.000 0.208 250 L C 1.825 178.845 176.870 0.250 0.000 1.073 250 L CA 1.978 56.752 54.840 -0.111 0.000 0.745 250 L CB -1.275 40.419 42.059 -0.608 0.000 0.894 250 L HN -0.077 nan 8.230 nan 0.000 0.432 251 F N 0.237 120.159 119.950 -0.048 0.000 2.126 251 F HA -0.193 4.337 4.527 0.005 0.000 0.299 251 F C 2.690 178.529 175.800 0.065 0.000 1.096 251 F CA 1.320 59.323 58.000 0.005 0.000 1.255 251 F CB -1.419 37.569 39.000 -0.019 0.000 0.997 251 F HN 0.133 nan 8.300 nan 0.000 0.479 252 S N 0.129 115.990 115.700 0.269 0.000 2.351 252 S HA -0.202 4.271 4.470 0.004 0.000 0.220 252 S C 2.030 176.760 174.600 0.216 0.000 1.035 252 S CA 1.300 59.617 58.200 0.195 0.000 1.031 252 S CB -0.360 62.927 63.200 0.145 0.000 0.928 252 S HN 0.319 nan 8.310 nan 0.000 0.433 253 K N 0.598 121.151 120.400 0.255 0.000 2.057 253 K HA -0.009 4.314 4.320 0.004 0.000 0.207 253 K C 2.175 178.964 176.600 0.315 0.000 1.049 253 K CA 0.797 57.258 56.287 0.290 0.000 0.931 253 K CB -0.539 32.176 32.500 0.359 0.000 0.714 253 K HN 0.214 nan 8.250 nan 0.000 0.440 254 L N 1.432 122.831 121.223 0.293 0.000 2.027 254 L HA -0.125 4.218 4.340 0.004 0.000 0.206 254 L C 2.178 179.151 176.870 0.171 0.000 1.074 254 L CA 1.217 56.207 54.840 0.251 0.000 0.745 254 L CB -0.606 41.584 42.059 0.219 0.000 0.898 254 L HN 0.044 nan 8.230 nan 0.000 0.433 255 L N -1.204 120.105 121.223 0.143 0.000 2.127 255 L HA -0.217 4.125 4.340 0.004 0.000 0.211 255 L C 2.273 179.234 176.870 0.153 0.000 1.089 255 L CA 1.724 56.627 54.840 0.105 0.000 0.757 255 L CB -0.995 41.120 42.059 0.092 0.000 0.899 255 L HN 0.380 nan 8.230 nan 0.000 0.434 256 F N 0.610 120.596 119.950 0.060 0.000 2.102 256 F HA -0.169 4.361 4.527 0.005 0.000 0.298 256 F C 2.132 177.960 175.800 0.047 0.000 1.105 256 F CA 1.610 59.641 58.000 0.051 0.000 1.239 256 F CB -0.303 38.731 39.000 0.056 0.000 0.991 256 F HN 0.020 nan 8.300 nan 0.000 0.474 257 K N 0.864 121.242 120.400 -0.035 0.000 2.525 257 K HA 0.008 4.331 4.320 0.004 0.000 0.192 257 K C 0.265 176.813 176.600 -0.086 0.000 1.029 257 K CA 0.419 56.624 56.287 -0.137 0.000 1.029 257 K CB -0.292 32.223 32.500 0.024 0.000 0.814 257 K HN 0.404 nan 8.250 nan 0.000 0.503 258 R N -0.337 120.137 120.500 -0.044 0.000 3.525 258 R HA -0.134 4.209 4.340 0.004 0.000 0.276 258 R C 0.547 176.855 176.300 0.013 0.000 1.116 258 R CA 0.582 56.669 56.100 -0.023 0.000 0.745 258 R CB -2.550 27.718 30.300 -0.054 0.000 1.185 258 R HN 0.311 nan 8.270 nan 0.000 0.454 259 G N 0.027 108.861 108.800 0.056 0.000 2.537 259 G HA2 0.458 4.420 3.960 0.004 0.000 0.273 259 G HA3 0.458 4.420 3.960 0.004 0.000 0.273 259 G C -0.368 174.588 174.900 0.093 0.000 1.189 259 G CA -0.323 44.841 45.100 0.106 0.000 0.881 259 G HN 0.098 nan 8.290 nan 0.000 0.535 260 S N -0.406 115.367 115.700 0.122 0.000 2.552 260 S HA 0.320 4.792 4.470 0.004 0.000 0.314 260 S C -0.772 173.897 174.600 0.115 0.000 1.099 260 S CA -0.446 57.801 58.200 0.077 0.000 1.070 260 S CB 1.596 64.828 63.200 0.053 0.000 0.998 260 S HN 0.495 nan 8.310 nan 0.000 0.474 261 L N 5.430 126.656 121.223 0.006 0.000 2.315 261 L HA 0.469 4.811 4.340 0.004 0.000 0.278 261 L C -0.984 175.820 176.870 -0.110 0.000 1.088 261 L CA -0.139 54.622 54.840 -0.132 0.000 0.899 261 L CB -0.177 41.684 42.059 -0.331 0.000 1.277 261 L HN 0.550 nan 8.230 nan 0.000 0.431 262 I N 3.847 124.392 120.570 -0.042 0.000 2.312 262 I HA 0.219 4.391 4.170 0.004 0.000 0.291 262 I C 0.869 176.969 176.117 -0.027 0.000 1.031 262 I CA -0.180 61.105 61.300 -0.024 0.000 1.293 262 I CB 1.066 39.074 38.000 0.014 0.000 1.403 262 I HN 0.546 nan 8.210 nan 0.000 0.484 263 T N 2.565 117.095 114.554 -0.040 0.000 2.847 263 T HA 0.535 4.888 4.350 0.004 0.000 0.279 263 T C 0.073 174.781 174.700 0.013 0.000 0.984 263 T CA -0.679 61.410 62.100 -0.017 0.000 0.988 263 T CB 2.099 70.941 68.868 -0.043 0.000 1.040 263 T HN 0.559 nan 8.240 nan 0.000 0.528 264 S N 0.174 115.901 115.700 0.045 0.000 2.548 264 S HA 0.595 5.068 4.470 0.004 0.000 0.278 264 S C -1.582 173.060 174.600 0.071 0.000 1.150 264 S CA -0.910 57.317 58.200 0.045 0.000 0.907 264 S CB 0.452 63.681 63.200 0.049 0.000 1.108 264 S HN 0.773 nan 8.310 nan 0.000 0.459 265 L N 4.033 125.271 121.223 0.026 0.000 2.327 265 L HA 0.663 5.005 4.340 0.004 0.000 0.258 265 L C -0.187 176.700 176.870 0.028 0.000 1.024 265 L CA -0.828 54.042 54.840 0.050 0.000 0.825 265 L CB 1.887 43.960 42.059 0.025 0.000 1.386 265 L HN 0.676 nan 8.230 nan 0.000 0.417 266 L N 0.597 121.868 121.223 0.079 0.000 2.664 266 L HA 0.297 4.640 4.340 0.004 0.000 0.198 266 L C 2.172 179.095 176.870 0.087 0.000 1.057 266 L CA 0.842 55.742 54.840 0.100 0.000 0.871 266 L CB -0.349 41.793 42.059 0.138 0.000 1.364 266 L HN 0.645 nan 8.230 nan 0.000 0.483 267 R N -0.327 120.233 120.500 0.100 0.000 2.127 267 R HA -0.107 4.236 4.340 0.004 0.000 0.238 267 R C 1.659 178.011 176.300 0.086 0.000 1.134 267 R CA 1.922 58.076 56.100 0.090 0.000 0.975 267 R CB -0.219 30.137 30.300 0.094 0.000 0.865 267 R HN 0.434 nan 8.270 nan 0.000 0.447 268 S N 0.401 116.148 115.700 0.078 0.000 2.481 268 S HA 0.063 4.536 4.470 0.004 0.000 0.231 268 S C 0.357 174.959 174.600 0.003 0.000 0.996 268 S CA 0.225 58.451 58.200 0.043 0.000 0.942 268 S CB -0.070 63.142 63.200 0.020 0.000 0.768 268 S HN 0.221 nan 8.310 nan 0.000 0.520 269 R N 3.075 123.565 120.500 -0.017 0.000 2.694 269 R HA 0.131 4.473 4.340 0.004 0.000 0.268 269 R C 0.000 176.318 176.300 0.030 0.000 1.061 269 R CA -0.190 55.878 56.100 -0.053 0.000 1.133 269 R CB -0.038 30.195 30.300 -0.112 0.000 1.020 269 R HN 0.358 nan 8.270 nan 0.000 0.475 270 D N 0.651 121.073 120.400 0.038 0.000 2.371 270 D HA -0.034 4.609 4.640 0.004 0.000 0.242 270 D C 0.576 176.941 176.300 0.107 0.000 1.218 270 D CA -0.351 53.689 54.000 0.066 0.000 0.945 270 D CB 0.470 41.304 40.800 0.057 0.000 1.137 270 D HN 0.228 nan 8.370 nan 0.000 0.464 271 N N -0.002 118.749 118.700 0.085 0.000 2.309 271 N HA -0.109 4.633 4.740 0.004 0.000 0.182 271 N C 1.365 176.933 175.510 0.096 0.000 1.018 271 N CA 0.575 53.675 53.050 0.085 0.000 0.876 271 N CB 0.042 38.564 38.487 0.059 0.000 0.972 271 N HN 0.462 nan 8.380 nan 0.000 0.434 272 K N 0.176 120.637 120.400 0.101 0.000 2.026 272 K HA -0.179 4.144 4.320 0.004 0.000 0.208 272 K C 1.940 178.616 176.600 0.126 0.000 1.048 272 K CA 1.088 57.434 56.287 0.099 0.000 0.929 272 K CB -0.295 32.260 32.500 0.092 0.000 0.713 272 K HN 0.200 nan 8.250 nan 0.000 0.439 273 Y N 2.108 122.433 120.300 0.041 0.000 2.145 273 Y HA -0.228 4.325 4.550 0.005 0.000 0.286 273 Y C 1.972 177.907 175.900 0.058 0.000 1.145 273 Y CA 1.659 59.788 58.100 0.049 0.000 1.148 273 Y CB 0.109 38.596 38.460 0.045 0.000 0.981 273 Y HN -0.075 nan 8.280 nan 0.000 0.507 274 K N -0.232 120.299 120.400 0.219 0.000 2.097 274 K HA -0.218 4.105 4.320 0.004 0.000 0.206 274 K C 2.132 178.756 176.600 0.040 0.000 1.049 274 K CA 1.811 58.177 56.287 0.132 0.000 0.933 274 K CB -0.198 32.384 32.500 0.136 0.000 0.717 274 K HN 0.510 nan 8.250 nan 0.000 0.442 275 Q N 0.221 120.045 119.800 0.041 0.000 2.079 275 Q HA -0.098 4.245 4.340 0.004 0.000 0.200 275 Q C 2.215 178.221 176.000 0.010 0.000 0.974 275 Q CA 1.126 56.946 55.803 0.029 0.000 0.840 275 Q CB -0.086 28.676 28.738 0.040 0.000 0.898 275 Q HN 0.318 nan 8.270 nan 0.000 0.430 276 M N 0.934 120.523 119.600 -0.018 0.000 2.108 276 M HA -0.182 4.301 4.480 0.004 0.000 0.261 276 M C 2.040 178.315 176.300 -0.043 0.000 1.066 276 M CA 1.486 56.761 55.300 -0.040 0.000 1.107 276 M CB -0.461 32.094 32.600 -0.076 0.000 1.356 276 M HN 0.314 nan 8.290 nan 0.000 0.406 277 L N 0.805 121.960 121.223 -0.113 0.000 1.989 277 L HA -0.127 4.216 4.340 0.004 0.000 0.211 277 L C 2.310 179.247 176.870 0.111 0.000 1.071 277 L CA 1.706 56.538 54.840 -0.013 0.000 0.749 277 L CB -1.120 40.891 42.059 -0.081 0.000 0.890 277 L HN 0.195 nan 8.230 nan 0.000 0.431 278 V N 0.188 120.131 119.914 0.049 0.000 2.427 278 V HA -0.244 3.878 4.120 0.004 0.000 0.248 278 V C 2.431 178.574 176.094 0.082 0.000 1.051 278 V CA 1.755 64.082 62.300 0.045 0.000 1.048 278 V CB -0.965 30.861 31.823 0.005 0.000 0.666 278 V HN 0.568 nan 8.190 nan 0.000 0.456 279 N N 0.575 119.311 118.700 0.059 0.000 2.188 279 N HA -0.093 4.650 4.740 0.004 0.000 0.184 279 N C 1.756 177.293 175.510 0.045 0.000 1.018 279 N CA 1.588 54.665 53.050 0.045 0.000 0.858 279 N CB -0.220 38.284 38.487 0.028 0.000 0.989 279 N HN 0.420 nan 8.380 nan 0.000 0.426 280 A N -0.329 122.537 122.820 0.077 0.000 1.873 280 A HA -0.072 4.251 4.320 0.004 0.000 0.215 280 A C 2.206 179.745 177.584 -0.076 0.000 1.186 280 A CA 0.959 53.050 52.037 0.090 0.000 0.616 280 A CB -1.144 18.015 19.000 0.266 0.000 0.823 280 A HN 0.404 nan 8.150 nan 0.000 0.442 281 F N 1.862 121.618 119.950 -0.322 0.000 2.095 281 F HA -0.233 4.297 4.527 0.005 0.000 0.298 281 F C 2.811 178.439 175.800 -0.286 0.000 1.104 281 F CA 2.527 60.177 58.000 -0.583 0.000 1.232 281 F CB -0.362 38.402 39.000 -0.393 0.000 0.987 281 F HN 0.361 nan 8.300 nan 0.000 0.475 282 T N -2.670 111.948 114.554 0.107 0.000 2.881 282 T HA -0.152 4.201 4.350 0.004 0.000 0.270 282 T C 1.652 176.329 174.700 -0.038 0.000 1.068 282 T CA 1.583 63.721 62.100 0.063 0.000 1.131 282 T CB -0.435 68.475 68.868 0.070 0.000 0.871 282 T HN 0.456 nan 8.240 nan 0.000 0.479 283 E N 0.807 120.968 120.200 -0.066 0.000 2.057 283 E HA -0.001 4.352 4.350 0.004 0.000 0.190 283 E C 2.603 179.147 176.600 -0.094 0.000 0.969 283 E CA 0.647 57.007 56.400 -0.066 0.000 0.812 283 E CB -0.019 29.659 29.700 -0.037 0.000 0.777 283 E HN 0.571 nan 8.360 nan 0.000 0.455 284 Q N -0.251 119.451 119.800 -0.164 0.000 2.163 284 Q HA -0.037 4.306 4.340 0.004 0.000 0.198 284 Q C 1.790 177.660 176.000 -0.218 0.000 0.954 284 Q CA 0.764 56.468 55.803 -0.165 0.000 0.851 284 Q CB 0.487 29.124 28.738 -0.168 0.000 0.928 284 Q HN 0.237 nan 8.270 nan 0.000 0.459 285 I N -0.987 119.297 120.570 -0.476 0.000 3.812 285 I HA -0.068 4.104 4.170 0.004 0.000 0.292 285 I C 1.891 177.820 176.117 -0.314 0.000 1.206 285 I CA 0.305 61.266 61.300 -0.564 0.000 1.370 285 I CB -0.986 36.237 38.000 -1.295 0.000 1.328 285 I HN 0.151 nan 8.210 nan 0.000 0.453 286 L N 2.802 123.856 121.223 -0.281 0.000 2.079 286 L HA -0.061 4.282 4.340 0.004 0.000 0.210 286 L C -0.637 176.293 176.870 0.100 0.000 1.081 286 L CA 2.397 57.286 54.840 0.082 0.000 0.752 286 L CB -1.610 40.522 42.059 0.122 0.000 0.896 286 L HN 0.076 nan 8.230 nan 0.000 0.433 287 P HA -0.128 nan 4.420 nan 0.000 0.220 287 P C 0.857 178.053 177.300 -0.174 0.000 1.148 287 P CA 1.484 64.515 63.100 -0.114 0.000 0.803 287 P CB -0.146 31.427 31.700 -0.213 0.000 0.782 288 H N -2.928 116.073 119.070 -0.115 0.000 2.559 288 H HA 0.085 4.642 4.556 0.003 0.000 0.273 288 H C 1.195 176.379 175.328 -0.241 0.000 1.000 288 H CA 0.553 56.493 56.048 -0.180 0.000 1.195 288 H CB -0.921 28.696 29.762 -0.242 0.000 1.368 288 H HN 0.148 nan 8.280 nan 0.000 0.592 289 F N 0.099 120.001 119.950 -0.079 0.000 2.604 289 F HA -0.044 4.485 4.527 0.004 0.000 0.298 289 F C 1.155 176.904 175.800 -0.084 0.000 1.131 289 F CA 0.686 58.614 58.000 -0.120 0.000 1.457 289 F CB 0.442 39.337 39.000 -0.176 0.000 1.095 289 F HN 0.070 nan 8.300 nan 0.000 0.574 290 S N -2.294 113.446 115.700 0.067 0.000 2.825 290 S HA 0.113 4.586 4.470 0.004 0.000 0.242 290 S C 0.853 175.438 174.600 -0.025 0.000 0.980 290 S CA 0.014 58.227 58.200 0.022 0.000 1.107 290 S CB -0.862 62.350 63.200 0.020 0.000 1.172 290 S HN 0.181 nan 8.310 nan 0.000 0.483 291 T N 0.261 114.789 114.554 -0.044 0.000 2.623 291 T HA 0.184 4.537 4.350 0.004 0.000 0.254 291 T C 1.194 175.875 174.700 -0.032 0.000 1.075 291 T CA 1.679 63.742 62.100 -0.062 0.000 1.177 291 T CB -0.253 68.574 68.868 -0.068 0.000 0.869 291 T HN 0.480 nan 8.240 nan 0.000 0.403 292 E N -0.257 119.933 120.200 -0.016 0.000 2.628 292 E HA 0.277 4.630 4.350 0.004 0.000 0.275 292 E C 1.082 177.683 176.600 0.001 0.000 1.118 292 E CA 0.794 57.190 56.400 -0.007 0.000 1.989 292 E CB -0.131 29.564 29.700 -0.009 0.000 2.738 292 E HN 0.476 nan 8.360 nan 0.000 1.053 293 G N -0.264 108.537 108.800 0.003 0.000 3.121 293 G HA2 0.185 4.148 3.960 0.004 0.000 0.133 293 G HA3 0.185 4.148 3.960 0.004 0.000 0.133 293 G C -1.566 173.340 174.900 0.009 0.000 1.398 293 G CA 0.447 45.551 45.100 0.008 0.000 1.037 293 G HN 0.154 nan 8.290 nan 0.000 0.644 294 P HA -0.159 nan 4.420 nan 0.000 0.216 294 P C 1.119 178.426 177.300 0.012 0.000 1.167 294 P CA 1.775 64.882 63.100 0.011 0.000 0.933 294 P CB -0.020 31.687 31.700 0.011 0.000 0.793 295 Q N -1.922 117.888 119.800 0.017 0.000 2.246 295 Q HA 0.131 4.474 4.340 0.004 0.000 0.202 295 Q C 0.575 176.578 176.000 0.005 0.000 0.883 295 Q CA -0.030 55.782 55.803 0.016 0.000 0.952 295 Q CB -0.109 28.651 28.738 0.037 0.000 1.078 295 Q HN 0.171 nan 8.270 nan 0.000 0.493 296 R N 1.035 121.534 120.500 -0.002 0.000 2.442 296 R HA 0.184 4.527 4.340 0.004 0.000 0.291 296 R C -0.736 175.515 176.300 -0.082 0.000 1.069 296 R CA -0.135 55.947 56.100 -0.031 0.000 1.022 296 R CB 0.377 30.670 30.300 -0.012 0.000 0.976 296 R HN 0.207 nan 8.270 nan 0.000 0.443 297 L N 6.526 127.604 121.223 -0.241 0.000 2.319 297 L HA 0.241 4.583 4.340 0.004 0.000 0.280 297 L C -0.276 176.440 176.870 -0.257 0.000 1.099 297 L CA -0.201 54.391 54.840 -0.414 0.000 0.828 297 L CB 0.539 41.889 42.059 -1.181 0.000 1.150 297 L HN 0.446 nan 8.230 nan 0.000 0.442 298 L N 5.756 126.996 121.223 0.028 0.000 2.322 298 L HA 0.526 4.868 4.340 0.004 0.000 0.281 298 L C -2.201 174.875 176.870 0.344 0.000 1.014 298 L CA -2.073 52.866 54.840 0.165 0.000 0.815 298 L CB 1.709 43.851 42.059 0.139 0.000 1.247 298 L HN 0.366 nan 8.230 nan 0.000 0.421 299 P HA 0.155 nan 4.420 nan 0.000 0.279 299 P C -0.737 176.748 177.300 0.310 0.000 1.239 299 P CA -0.320 63.023 63.100 0.405 0.000 0.789 299 P CB 1.633 33.450 31.700 0.196 0.000 0.933 300 V N 4.667 124.783 119.914 0.338 0.000 2.350 300 V HA 0.300 4.422 4.120 0.004 0.000 0.276 300 V C 0.455 176.650 176.094 0.170 0.000 1.028 300 V CA -0.398 62.031 62.300 0.215 0.000 0.860 300 V CB 0.672 32.608 31.823 0.188 0.000 0.990 300 V HN 0.397 nan 8.190 nan 0.000 0.453 301 L N 4.067 125.365 121.223 0.126 0.000 2.325 301 L HA 0.444 4.787 4.340 0.004 0.000 0.281 301 L C 1.095 178.017 176.870 0.086 0.000 1.004 301 L CA -0.266 54.634 54.840 0.100 0.000 0.823 301 L CB 1.852 43.955 42.059 0.073 0.000 1.236 301 L HN 0.666 nan 8.230 nan 0.000 0.415 302 D N 3.043 123.503 120.400 0.099 0.000 2.121 302 D HA 0.034 4.676 4.640 0.004 0.000 0.209 302 D C 0.477 176.805 176.300 0.047 0.000 0.981 302 D CA 1.039 55.102 54.000 0.104 0.000 0.875 302 D CB 0.638 41.545 40.800 0.178 0.000 1.016 302 D HN 0.426 nan 8.370 nan 0.000 0.452 303 R N -0.692 119.822 120.500 0.024 0.000 2.867 303 R HA 0.643 4.985 4.340 0.004 0.000 0.268 303 R C -0.812 175.445 176.300 -0.072 0.000 1.014 303 R CA -0.733 55.304 56.100 -0.105 0.000 0.946 303 R CB 2.370 32.509 30.300 -0.268 0.000 1.208 303 R HN 0.099 nan 8.270 nan 0.000 0.477 304 I N 1.376 121.831 120.570 -0.192 0.000 2.509 304 I HA 0.404 4.577 4.170 0.004 0.000 0.293 304 I C -1.254 174.704 176.117 -0.265 0.000 1.020 304 I CA -0.761 60.475 61.300 -0.105 0.000 1.088 304 I CB 1.641 39.601 38.000 -0.068 0.000 1.267 304 I HN 0.438 nan 8.210 nan 0.000 0.430 305 Y N 5.265 125.546 120.300 -0.032 0.000 2.499 305 Y HA 0.464 5.017 4.550 0.004 0.000 0.347 305 Y C -2.347 173.548 175.900 -0.009 0.000 0.987 305 Y CA -2.390 55.696 58.100 -0.025 0.000 1.044 305 Y CB 1.984 40.433 38.460 -0.018 0.000 1.245 305 Y HN 0.305 nan 8.280 nan 0.000 0.461 306 P HA 0.067 nan 4.420 nan 0.000 0.278 306 P C 0.665 178.029 177.300 0.106 0.000 1.238 306 P CA -0.107 63.050 63.100 0.094 0.000 0.794 306 P CB 1.808 33.546 31.700 0.062 0.000 0.955 307 V N 2.535 122.491 119.914 0.069 0.000 2.380 307 V HA -0.285 3.837 4.120 0.004 0.000 0.251 307 V C 2.661 178.785 176.094 0.050 0.000 1.063 307 V CA 3.071 65.403 62.300 0.054 0.000 1.055 307 V CB -1.924 29.919 31.823 0.033 0.000 0.657 307 V HN 0.741 nan 8.190 nan 0.000 0.455 308 T N -1.224 113.363 114.554 0.054 0.000 2.778 308 T HA -0.258 4.095 4.350 0.004 0.000 0.269 308 T C 1.262 175.999 174.700 0.061 0.000 1.050 308 T CA 1.684 63.817 62.100 0.056 0.000 1.137 308 T CB -0.464 68.437 68.868 0.055 0.000 0.860 308 T HN 0.648 nan 8.240 nan 0.000 0.468 309 E N 0.404 120.653 120.200 0.082 0.000 2.320 309 E HA 0.260 4.612 4.350 0.004 0.000 0.189 309 E C 1.288 177.890 176.600 0.003 0.000 1.100 309 E CA -0.370 56.083 56.400 0.088 0.000 1.009 309 E CB -0.100 29.725 29.700 0.209 0.000 1.145 309 E HN 0.407 nan 8.360 nan 0.000 0.454 310 I N 1.302 121.868 120.570 -0.006 0.000 2.163 310 I HA -0.349 3.823 4.170 0.004 0.000 0.243 310 I C 2.361 178.424 176.117 -0.091 0.000 1.085 310 I CA 1.813 63.086 61.300 -0.045 0.000 1.347 310 I CB -0.165 37.814 38.000 -0.035 0.000 1.044 310 I HN 0.147 nan 8.210 nan 0.000 0.408 311 Q N 0.088 119.841 119.800 -0.077 0.000 2.096 311 Q HA -0.344 3.998 4.340 0.004 0.000 0.208 311 Q C 2.223 178.196 176.000 -0.045 0.000 0.993 311 Q CA 2.566 58.325 55.803 -0.072 0.000 0.862 311 Q CB -0.254 28.473 28.738 -0.018 0.000 0.915 311 Q HN 0.617 nan 8.270 nan 0.000 0.416 312 E N -0.568 119.594 120.200 -0.063 0.000 2.152 312 E HA -0.093 4.260 4.350 0.004 0.000 0.192 312 E C 1.669 178.143 176.600 -0.210 0.000 0.983 312 E CA 1.135 57.493 56.400 -0.069 0.000 0.818 312 E CB -0.239 29.459 29.700 -0.003 0.000 0.758 312 E HN 0.487 nan 8.360 nan 0.000 0.467 313 A N -0.018 122.521 122.820 -0.468 0.000 1.933 313 A HA -0.215 4.108 4.320 0.004 0.000 0.218 313 A C 1.921 179.450 177.584 -0.093 0.000 1.175 313 A CA 1.662 53.340 52.037 -0.597 0.000 0.628 313 A CB -0.815 17.825 19.000 -0.601 0.000 0.814 313 A HN 0.417 nan 8.150 nan 0.000 0.444 314 H N -0.564 118.422 119.070 -0.140 0.000 2.428 314 H HA -0.039 4.520 4.556 0.004 0.000 0.296 314 H C 1.984 177.296 175.328 -0.027 0.000 1.062 314 H CA 1.419 57.429 56.048 -0.064 0.000 1.350 314 H CB 0.095 29.817 29.762 -0.067 0.000 1.403 314 H HN 0.506 nan 8.280 nan 0.000 0.533 315 K N 0.284 120.745 120.400 0.102 0.000 2.057 315 K HA -0.194 4.128 4.320 0.004 0.000 0.207 315 K C 2.016 178.668 176.600 0.086 0.000 1.049 315 K CA 1.292 57.624 56.287 0.075 0.000 0.931 315 K CB -0.216 32.327 32.500 0.072 0.000 0.714 315 K HN 0.196 nan 8.250 nan 0.000 0.440 316 Y N 1.444 121.732 120.300 -0.020 0.000 2.097 316 Y HA -0.272 4.280 4.550 0.004 0.000 0.282 316 Y C 2.437 178.336 175.900 -0.002 0.000 1.152 316 Y CA 1.890 59.995 58.100 0.007 0.000 1.136 316 Y CB -0.179 38.300 38.460 0.032 0.000 0.975 316 Y HN -0.008 nan 8.280 nan 0.000 0.498 317 M N -0.243 119.402 119.600 0.075 0.000 2.159 317 M HA -0.229 4.254 4.480 0.004 0.000 0.263 317 M C 1.869 178.129 176.300 -0.066 0.000 1.063 317 M CA 1.994 57.283 55.300 -0.019 0.000 1.110 317 M CB -0.213 32.356 32.600 -0.052 0.000 1.374 317 M HN 0.290 nan 8.290 nan 0.000 0.411 318 E N 0.041 120.211 120.200 -0.050 0.000 2.204 318 E HA -0.134 4.219 4.350 0.004 0.000 0.194 318 E C 1.695 178.262 176.600 -0.055 0.000 0.989 318 E CA 1.084 57.457 56.400 -0.045 0.000 0.824 318 E CB -0.096 29.591 29.700 -0.021 0.000 0.756 318 E HN 0.664 nan 8.360 nan 0.000 0.477 319 A N 1.296 124.067 122.820 -0.082 0.000 2.235 319 A HA -0.080 4.243 4.320 0.004 0.000 0.208 319 A C 0.389 177.897 177.584 -0.126 0.000 1.172 319 A CA 0.163 52.140 52.037 -0.101 0.000 0.786 319 A CB -0.101 18.825 19.000 -0.123 0.000 0.804 319 A HN 0.231 nan 8.150 nan 0.000 0.479 320 N N -1.147 117.476 118.700 -0.127 0.000 2.741 320 N HA -0.185 4.558 4.740 0.004 0.000 0.251 320 N C 0.601 176.021 175.510 -0.150 0.000 1.112 320 N CA 1.562 54.553 53.050 -0.100 0.000 0.750 320 N CB -1.392 37.072 38.487 -0.039 0.000 1.119 320 N HN 0.729 nan 8.380 nan 0.000 0.561 321 K N 0.346 120.553 120.400 -0.321 0.000 2.243 321 K HA 0.003 4.325 4.320 0.004 0.000 0.201 321 K C 0.895 177.337 176.600 -0.263 0.000 1.051 321 K CA 0.268 56.305 56.287 -0.416 0.000 0.970 321 K CB 0.014 31.996 32.500 -0.863 0.000 0.755 321 K HN 0.486 nan 8.250 nan 0.000 0.465 322 N N 1.919 120.519 118.700 -0.165 0.000 2.479 322 N HA -0.068 4.674 4.740 0.004 0.000 0.257 322 N C -0.434 175.133 175.510 0.095 0.000 1.232 322 N CA 0.415 53.554 53.050 0.148 0.000 0.920 322 N CB 1.222 39.851 38.487 0.236 0.000 1.105 322 N HN 0.047 nan 8.380 nan 0.000 0.444 323 I N 0.440 121.088 120.570 0.130 0.000 2.862 323 I HA 0.385 4.558 4.170 0.004 0.000 0.285 323 I C 0.157 176.332 176.117 0.096 0.000 1.339 323 I CA 0.120 61.474 61.300 0.090 0.000 1.002 323 I CB -0.435 37.614 38.000 0.080 0.000 1.618 323 I HN 0.990 nan 8.210 nan 0.000 0.593 324 G N 4.214 113.070 108.800 0.093 0.000 2.318 324 G HA2 -0.091 3.871 3.960 0.004 0.000 0.367 324 G HA3 -0.091 3.871 3.960 0.004 0.000 0.367 324 G C -1.275 173.693 174.900 0.112 0.000 1.260 324 G CA -0.923 44.238 45.100 0.102 0.000 1.055 324 G HN 0.280 nan 8.290 nan 0.000 0.484 325 K N -0.272 120.203 120.400 0.124 0.000 2.138 325 K HA 0.575 4.898 4.320 0.004 0.000 0.251 325 K C -0.155 176.518 176.600 0.122 0.000 1.015 325 K CA -0.357 56.001 56.287 0.119 0.000 0.917 325 K CB 1.328 33.906 32.500 0.130 0.000 1.021 325 K HN 0.810 nan 8.250 nan 0.000 0.485 326 I N 1.339 121.979 120.570 0.116 0.000 2.476 326 I HA 0.170 4.343 4.170 0.004 0.000 0.281 326 I C -1.343 174.845 176.117 0.119 0.000 1.040 326 I CA -0.732 60.652 61.300 0.140 0.000 1.094 326 I CB 1.222 39.329 38.000 0.178 0.000 1.219 326 I HN 0.053 nan 8.210 nan 0.000 0.450 327 V N 7.871 127.853 119.914 0.114 0.000 2.427 327 V HA 0.393 4.516 4.120 0.004 0.000 0.286 327 V C 0.236 176.394 176.094 0.106 0.000 1.034 327 V CA -0.516 61.835 62.300 0.084 0.000 0.893 327 V CB 1.615 33.469 31.823 0.052 0.000 0.982 327 V HN 0.594 nan 8.190 nan 0.000 0.452 328 L N 4.717 125.991 121.223 0.085 0.000 2.350 328 L HA 0.490 4.833 4.340 0.004 0.000 0.275 328 L C 0.295 177.195 176.870 0.050 0.000 1.099 328 L CA -0.158 54.734 54.840 0.088 0.000 0.808 328 L CB 1.002 43.104 42.059 0.072 0.000 1.149 328 L HN 0.634 nan 8.230 nan 0.000 0.442 329 E N 2.877 123.106 120.200 0.049 0.000 2.183 329 E HA 0.512 4.865 4.350 0.004 0.000 0.271 329 E C -1.382 175.227 176.600 0.015 0.000 0.919 329 E CA -0.880 55.532 56.400 0.020 0.000 0.781 329 E CB 2.206 31.915 29.700 0.015 0.000 1.140 329 E HN 0.217 nan 8.360 nan 0.000 0.402 330 L N 4.331 125.551 121.223 -0.006 0.000 2.307 330 L HA 0.364 4.706 4.340 0.004 0.000 0.284 330 L C -2.205 174.653 176.870 -0.019 0.000 1.023 330 L CA -2.139 52.693 54.840 -0.014 0.000 0.810 330 L CB 0.735 42.772 42.059 -0.036 0.000 1.231 330 L HN 0.364 nan 8.230 nan 0.000 0.423 331 P HA 0.079 nan 4.420 nan 0.000 0.264 331 P C -0.816 176.470 177.300 -0.024 0.000 1.193 331 P CA -0.093 63.002 63.100 -0.007 0.000 0.763 331 P CB 0.732 32.435 31.700 0.005 0.000 0.810 332 Q N 0.000 119.785 119.800 -0.026 0.000 2.315 332 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 332 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 332 Q CB 0.000 28.714 28.738 -0.041 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481