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_E 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 0.000 176.087 176.117 -0.049 0.000 1.063 -1 I CA 0.000 61.267 61.300 -0.056 0.000 1.566 -1 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 0 P HA 0.684 nan 4.420 nan 0.000 0.276 0 P C -1.104 176.200 177.300 0.006 0.000 1.261 0 P CA -0.698 62.393 63.100 -0.014 0.000 0.800 0 P CB 0.903 32.599 31.700 -0.006 0.000 1.066 1 M N 0.646 120.262 119.600 0.026 0.000 2.333 1 M HA 0.276 4.756 4.480 0.001 0.000 0.286 1 M C -1.939 174.392 176.300 0.051 0.000 1.113 1 M CA -0.656 54.690 55.300 0.078 0.000 0.959 1 M CB 1.304 33.969 32.600 0.107 0.000 1.776 1 M HN 0.117 nan 8.290 nan 0.000 0.492 2 L N 4.178 125.436 121.223 0.058 0.000 2.360 2 L HA 0.680 5.021 4.340 0.001 0.000 0.276 2 L C 0.002 176.885 176.870 0.021 0.000 1.121 2 L CA -0.203 54.655 54.840 0.030 0.000 0.845 2 L CB 0.915 42.992 42.059 0.030 0.000 1.143 2 L HN 0.813 nan 8.230 nan 0.000 0.452 3 A N 3.545 126.363 122.820 -0.003 0.000 2.515 3 A HA 0.672 4.992 4.320 0.001 0.000 0.298 3 A C -0.787 176.782 177.584 -0.025 0.000 1.059 3 A CA -0.543 51.491 52.037 -0.004 0.000 0.698 3 A CB 1.597 20.598 19.000 0.000 0.000 1.289 3 A HN 0.307 nan 8.150 nan 0.000 0.404 4 V N 1.969 121.880 119.914 -0.005 0.000 2.637 4 V HA 0.382 4.502 4.120 0.001 0.000 0.296 4 V C 0.162 176.251 176.094 -0.008 0.000 1.046 4 V CA 0.589 62.882 62.300 -0.012 0.000 1.066 4 V CB 0.730 32.571 31.823 0.031 0.000 0.968 4 V HN 1.050 nan 8.190 nan 0.000 0.483 5 H N 3.846 122.773 119.070 -0.238 0.000 3.016 5 H HA 0.710 5.266 4.556 0.001 0.000 0.362 5 H C -1.319 173.887 175.328 -0.204 0.000 1.233 5 H CA -0.881 54.963 56.048 -0.339 0.000 1.124 5 H CB 1.916 31.342 29.762 -0.560 0.000 1.850 5 H HN 0.516 nan 8.280 nan 0.000 0.549 6 F N 1.307 120.820 119.950 -0.727 0.000 2.588 6 F HA 0.381 4.909 4.527 0.001 0.000 0.314 6 F C -0.211 175.376 175.800 -0.356 0.000 1.134 6 F CA -0.903 56.901 58.000 -0.325 0.000 0.961 6 F CB 1.179 40.067 39.000 -0.187 0.000 1.239 6 F HN 0.404 nan 8.300 nan 0.000 0.448 7 D N 1.785 122.258 120.400 0.121 0.000 2.137 7 D HA 0.002 4.642 4.640 0.001 0.000 0.202 7 D C 0.026 176.383 176.300 0.094 0.000 0.970 7 D CA 1.408 55.484 54.000 0.127 0.000 0.837 7 D CB 0.310 41.261 40.800 0.252 0.000 0.981 7 D HN 0.537 nan 8.370 nan 0.000 0.475 8 K N 0.719 121.226 120.400 0.179 0.000 2.385 8 K HA 0.384 4.705 4.320 0.001 0.000 0.248 8 K C -2.605 174.143 176.600 0.247 0.000 0.955 8 K CA -1.773 54.617 56.287 0.171 0.000 0.816 8 K CB 2.643 35.207 32.500 0.107 0.000 1.250 8 K HN -0.127 nan 8.250 nan 0.000 0.434 9 P HA 0.216 nan 4.420 nan 0.000 0.275 9 P C -0.359 176.948 177.300 0.012 0.000 1.227 9 P CA 0.050 63.202 63.100 0.086 0.000 0.781 9 P CB 1.487 33.240 31.700 0.088 0.000 0.906 10 G N 1.336 110.099 108.800 -0.061 0.000 2.552 10 G HA2 0.461 4.422 3.960 0.001 0.000 0.137 10 G HA3 0.461 4.422 3.960 0.001 0.000 0.137 10 G C -0.333 174.525 174.900 -0.070 0.000 1.135 10 G CA 0.024 45.099 45.100 -0.042 0.000 1.047 10 G HN 0.655 nan 8.290 nan 0.000 0.501 11 G N -0.056 108.716 108.800 -0.046 0.000 2.563 11 G HA2 0.554 4.515 3.960 0.001 0.000 0.283 11 G HA3 0.554 4.515 3.960 0.001 0.000 0.283 11 G C -0.829 174.028 174.900 -0.070 0.000 1.309 11 G CA -0.138 44.935 45.100 -0.045 0.000 1.022 11 G HN 0.417 nan 8.290 nan 0.000 0.501 12 P HA -0.080 nan 4.420 nan 0.000 0.223 12 P C 1.397 178.652 177.300 -0.076 0.000 1.151 12 P CA 1.028 64.072 63.100 -0.094 0.000 0.787 12 P CB 0.167 31.852 31.700 -0.024 0.000 0.788 13 E N 0.328 120.509 120.200 -0.032 0.000 2.338 13 E HA -0.165 4.185 4.350 0.001 0.000 0.197 13 E C 1.031 177.643 176.600 0.021 0.000 1.007 13 E CA 0.892 57.288 56.400 -0.006 0.000 0.849 13 E CB -1.091 28.609 29.700 0.000 0.000 0.774 13 E HN 0.197 nan 8.360 nan 0.000 0.506 14 N N 0.800 119.513 118.700 0.021 0.000 2.512 14 N HA 0.053 4.793 4.740 0.001 0.000 0.183 14 N C 0.497 176.121 175.510 0.189 0.000 1.073 14 N CA 0.274 53.382 53.050 0.097 0.000 0.911 14 N CB 0.014 38.552 38.487 0.085 0.000 0.964 14 N HN 0.247 nan 8.380 nan 0.000 0.447 15 L N 1.430 122.701 121.223 0.080 0.000 2.380 15 L HA 0.166 4.506 4.340 0.001 0.000 0.273 15 L C -0.295 176.710 176.870 0.226 0.000 1.138 15 L CA -0.352 54.533 54.840 0.075 0.000 0.832 15 L CB 0.183 42.158 42.059 -0.140 0.000 1.124 15 L HN 0.182 nan 8.230 nan 0.000 0.454 16 Y N 0.628 120.964 120.300 0.059 0.000 2.725 16 Y HA 0.649 5.199 4.550 0.001 0.000 0.333 16 Y C -1.250 174.696 175.900 0.076 0.000 1.242 16 Y CA -1.531 56.601 58.100 0.054 0.000 1.059 16 Y CB 0.810 39.302 38.460 0.053 0.000 1.306 16 Y HN 0.069 nan 8.280 nan 0.000 0.454 17 V N 2.324 122.304 119.914 0.110 0.000 2.407 17 V HA 0.502 4.622 4.120 0.001 0.000 0.278 17 V C -0.234 175.884 176.094 0.040 0.000 1.037 17 V CA -0.670 61.636 62.300 0.010 0.000 0.900 17 V CB 0.831 32.686 31.823 0.054 0.000 0.983 17 V HN 0.761 nan 8.190 nan 0.000 0.459 18 K N 3.037 123.381 120.400 -0.094 0.000 2.385 18 K HA 0.485 4.806 4.320 0.001 0.000 0.248 18 K C -0.541 176.024 176.600 -0.058 0.000 0.955 18 K CA -0.726 55.522 56.287 -0.065 0.000 0.816 18 K CB 2.076 34.412 32.500 -0.274 0.000 1.250 18 K HN 0.734 nan 8.250 nan 0.000 0.434 19 E N 2.385 122.567 120.200 -0.030 0.000 2.180 19 E HA 0.175 4.525 4.350 0.001 0.000 0.283 19 E C -0.534 176.029 176.600 -0.062 0.000 1.061 19 E CA -0.408 55.975 56.400 -0.028 0.000 0.861 19 E CB 1.183 30.878 29.700 -0.009 0.000 1.056 19 E HN 0.243 nan 8.360 nan 0.000 0.407 20 V N 0.824 120.707 119.914 -0.052 0.000 3.155 20 V HA 0.558 4.679 4.120 0.001 0.000 0.313 20 V C 0.035 176.110 176.094 -0.032 0.000 1.162 20 V CA -1.363 60.901 62.300 -0.060 0.000 1.048 20 V CB 1.718 33.501 31.823 -0.066 0.000 1.092 20 V HN 0.725 nan 8.190 nan 0.000 0.447 21 A N 0.980 123.780 122.820 -0.032 0.000 2.492 21 A HA 0.316 4.636 4.320 0.001 0.000 0.254 21 A C 0.266 177.836 177.584 -0.023 0.000 1.091 21 A CA 0.119 52.138 52.037 -0.029 0.000 0.768 21 A CB -0.248 18.735 19.000 -0.028 0.000 1.028 21 A HN 0.802 nan 8.150 nan 0.000 0.498 22 K N 4.373 124.750 120.400 -0.038 0.000 2.379 22 K HA 0.260 4.581 4.320 0.001 0.000 0.284 22 K C -2.036 174.531 176.600 -0.055 0.000 1.044 22 K CA -1.196 55.059 56.287 -0.053 0.000 0.974 22 K CB 0.423 32.837 32.500 -0.142 0.000 0.962 22 K HN 0.572 nan 8.250 nan 0.000 0.474 23 P HA 0.077 nan 4.420 nan 0.000 0.274 23 P C -1.021 176.256 177.300 -0.039 0.000 1.256 23 P CA -0.597 62.491 63.100 -0.020 0.000 0.795 23 P CB 1.425 33.130 31.700 0.007 0.000 1.038 24 S N 0.019 115.701 115.700 -0.030 0.000 2.542 24 S HA 0.655 5.126 4.470 0.001 0.000 0.293 24 S C -2.542 172.047 174.600 -0.017 0.000 1.089 24 S CA -1.610 56.570 58.200 -0.033 0.000 0.961 24 S CB 0.438 63.616 63.200 -0.036 0.000 1.062 24 S HN 0.201 nan 8.310 nan 0.000 0.483 25 P HA 0.429 nan 4.420 nan 0.000 0.273 25 P C -0.517 176.778 177.300 -0.008 0.000 1.258 25 P CA -0.149 62.946 63.100 -0.009 0.000 0.802 25 P CB 0.296 31.993 31.700 -0.006 0.000 1.040 26 G N -0.402 108.395 108.800 -0.006 0.000 3.747 26 G HA2 0.392 4.352 3.960 0.001 0.000 0.289 26 G HA3 0.392 4.352 3.960 0.001 0.000 0.289 26 G C -1.190 173.709 174.900 -0.001 0.000 3.650 26 G CA -0.253 44.845 45.100 -0.004 0.000 0.560 26 G HN 0.519 nan 8.290 nan 0.000 0.267 27 E N -0.019 120.181 120.200 0.000 0.000 6.822 27 E HA 0.177 4.528 4.350 0.001 0.000 0.220 27 E C 1.157 177.760 176.600 0.005 0.000 1.203 27 E CA 1.913 58.315 56.400 0.003 0.000 1.484 27 E CB -0.959 28.743 29.700 0.003 0.000 0.945 27 E HN 2.404 nan 8.360 nan 0.000 0.289 28 G N 3.029 111.833 108.800 0.007 0.000 2.221 28 G HA2 -0.262 3.699 3.960 0.001 0.000 0.265 28 G HA3 -0.262 3.699 3.960 0.001 0.000 0.265 28 G C -0.092 174.811 174.900 0.005 0.000 1.041 28 G CA 0.899 46.005 45.100 0.010 0.000 0.807 28 G HN 0.926 nan 8.290 nan 0.000 0.502 29 E N -2.025 118.174 120.200 -0.003 0.000 2.392 29 E HA 0.709 5.059 4.350 0.001 0.000 0.279 29 E C -0.115 176.472 176.600 -0.021 0.000 0.964 29 E CA -0.792 55.597 56.400 -0.017 0.000 0.777 29 E CB 2.167 31.857 29.700 -0.016 0.000 1.249 29 E HN 0.953 nan 8.360 nan 0.000 0.449 30 V N -0.570 119.318 119.914 -0.043 0.000 3.234 30 V HA 0.718 4.838 4.120 0.001 0.000 0.317 30 V C -0.802 175.278 176.094 -0.024 0.000 1.147 30 V CA -1.087 61.190 62.300 -0.038 0.000 1.037 30 V CB 1.521 33.297 31.823 -0.079 0.000 1.148 30 V HN 0.648 nan 8.190 nan 0.000 0.455 31 L N 1.700 122.925 121.223 0.003 0.000 2.325 31 L HA 0.696 5.036 4.340 0.001 0.000 0.281 31 L C -0.858 176.050 176.870 0.064 0.000 1.004 31 L CA -0.516 54.351 54.840 0.046 0.000 0.823 31 L CB 1.168 43.269 42.059 0.070 0.000 1.236 31 L HN 0.815 nan 8.230 nan 0.000 0.415 32 L N 5.369 126.619 121.223 0.045 0.000 2.265 32 L HA 0.448 4.788 4.340 0.001 0.000 0.289 32 L C -0.153 176.708 176.870 -0.015 0.000 1.033 32 L CA -0.151 54.687 54.840 -0.003 0.000 0.814 32 L CB 0.658 42.675 42.059 -0.071 0.000 1.203 32 L HN 0.477 nan 8.230 nan 0.000 0.423 33 K N 4.746 125.122 120.400 -0.040 0.000 2.315 33 K HA 0.181 4.501 4.320 0.001 0.000 0.291 33 K C -1.095 175.386 176.600 -0.198 0.000 1.074 33 K CA -0.169 55.949 56.287 -0.282 0.000 0.936 33 K CB 0.280 32.692 32.500 -0.146 0.000 1.049 33 K HN 0.475 nan 8.250 nan 0.000 0.471 34 V N 4.584 124.341 119.914 -0.262 0.000 2.508 34 V HA 0.045 4.165 4.120 0.001 0.000 0.281 34 V C 1.406 177.435 176.094 -0.108 0.000 1.041 34 V CA 0.140 62.352 62.300 -0.146 0.000 1.016 34 V CB 0.905 32.654 31.823 -0.123 0.000 0.984 34 V HN 0.838 nan 8.190 nan 0.000 0.478 35 A N 4.235 127.015 122.820 -0.066 0.000 1.943 35 A HA 0.700 5.021 4.320 0.001 0.000 0.213 35 A C 1.026 178.588 177.584 -0.036 0.000 1.181 35 A CA 0.964 52.980 52.037 -0.035 0.000 0.653 35 A CB 0.124 19.107 19.000 -0.029 0.000 0.833 35 A HN 1.278 nan 8.150 nan 0.000 0.451 36 A N -1.695 121.099 122.820 -0.044 0.000 2.594 36 A HA 0.646 4.967 4.320 0.001 0.000 0.296 36 A C -0.342 177.226 177.584 -0.028 0.000 1.061 36 A CA 0.326 52.346 52.037 -0.027 0.000 0.689 36 A CB 0.693 19.679 19.000 -0.023 0.000 1.280 36 A HN 0.581 nan 8.150 nan 0.000 0.406 37 S N -0.301 115.394 115.700 -0.009 0.000 2.855 37 S HA 0.977 5.448 4.470 0.001 0.000 0.308 37 S C -0.344 174.264 174.600 0.014 0.000 1.077 37 S CA 0.222 58.420 58.200 -0.004 0.000 0.896 37 S CB 1.619 64.820 63.200 0.002 0.000 1.339 37 S HN 2.519 nan 8.310 nan 0.000 0.602 38 A N 0.427 123.259 122.820 0.019 0.000 2.605 38 A HA 0.607 4.927 4.320 0.001 0.000 0.294 38 A C -1.717 175.879 177.584 0.021 0.000 1.062 38 A CA -0.691 51.365 52.037 0.031 0.000 0.682 38 A CB 0.576 19.596 19.000 0.034 0.000 1.278 38 A HN 0.717 nan 8.150 nan 0.000 0.410 39 L N 2.632 123.866 121.223 0.019 0.000 2.367 39 L HA 0.285 4.625 4.340 0.001 0.000 0.275 39 L C -0.150 176.705 176.870 -0.025 0.000 1.129 39 L CA -0.256 54.563 54.840 -0.034 0.000 0.839 39 L CB 0.489 42.502 42.059 -0.076 0.000 1.133 39 L HN 0.703 nan 8.230 nan 0.000 0.453 40 N N 2.366 121.038 118.700 -0.046 0.000 2.328 40 N HA 0.265 5.006 4.740 0.001 0.000 0.299 40 N C 0.369 175.849 175.510 -0.050 0.000 1.179 40 N CA -0.851 52.182 53.050 -0.028 0.000 0.793 40 N CB 1.979 40.454 38.487 -0.021 0.000 1.366 40 N HN 0.393 nan 8.380 nan 0.000 0.493 41 R N 1.394 121.883 120.500 -0.020 0.000 2.127 41 R HA -0.076 4.264 4.340 0.001 0.000 0.238 41 R C 1.884 178.184 176.300 0.001 0.000 1.134 41 R CA 1.801 57.892 56.100 -0.016 0.000 0.975 41 R CB -0.657 29.645 30.300 0.003 0.000 0.865 41 R HN 0.769 nan 8.270 nan 0.000 0.447 42 A N 0.515 123.334 122.820 -0.001 0.000 1.978 42 A HA -0.187 4.133 4.320 0.001 0.000 0.220 42 A C 1.543 179.090 177.584 -0.061 0.000 1.170 42 A CA 1.894 53.914 52.037 -0.028 0.000 0.636 42 A CB -0.508 18.317 19.000 -0.291 0.000 0.810 42 A HN 0.349 nan 8.150 nan 0.000 0.448 43 D N 0.260 120.619 120.400 -0.069 0.000 2.123 43 D HA -0.152 4.488 4.640 0.001 0.000 0.196 43 D C 1.939 178.246 176.300 0.013 0.000 0.992 43 D CA 1.238 55.221 54.000 -0.027 0.000 0.833 43 D CB -0.422 40.356 40.800 -0.036 0.000 0.954 43 D HN 0.486 nan 8.370 nan 0.000 0.455 44 L N 0.025 121.235 121.223 -0.022 0.000 2.017 44 L HA -0.157 4.184 4.340 0.001 0.000 0.208 44 L C 2.666 179.539 176.870 0.005 0.000 1.073 44 L CA 1.002 55.852 54.840 0.015 0.000 0.745 44 L CB -0.358 41.691 42.059 -0.017 0.000 0.894 44 L HN -0.002 nan 8.230 nan 0.000 0.432 45 M N -1.023 118.597 119.600 0.033 0.000 2.213 45 M HA -0.239 4.241 4.480 0.001 0.000 0.263 45 M C 2.345 178.682 176.300 0.062 0.000 1.062 45 M CA 1.577 56.916 55.300 0.064 0.000 1.105 45 M CB -0.307 32.385 32.600 0.153 0.000 1.385 45 M HN 0.273 nan 8.290 nan 0.000 0.417 46 Q N 1.139 120.969 119.800 0.049 0.000 2.046 46 Q HA -0.194 4.146 4.340 0.001 0.000 0.200 46 Q C 2.009 177.937 176.000 -0.121 0.000 0.975 46 Q CA 1.747 57.572 55.803 0.038 0.000 0.836 46 Q CB 0.040 28.804 28.738 0.042 0.000 0.896 46 Q HN 0.589 nan 8.270 nan 0.000 0.428 47 R N -0.542 119.750 120.500 -0.345 0.000 2.193 47 R HA -0.052 4.288 4.340 0.001 0.000 0.213 47 R C 1.880 177.930 176.300 -0.417 0.000 1.055 47 R CA 1.284 56.885 56.100 -0.831 0.000 0.995 47 R CB -0.167 29.571 30.300 -0.938 0.000 0.893 47 R HN 0.297 nan 8.270 nan 0.000 0.459 48 Q N 0.428 120.113 119.800 -0.191 0.000 2.230 48 Q HA 0.075 4.416 4.340 0.001 0.000 0.202 48 Q C 0.620 176.591 176.000 -0.048 0.000 0.963 48 Q CA 1.031 56.777 55.803 -0.094 0.000 0.866 48 Q CB 0.379 29.087 28.738 -0.049 0.000 0.931 48 Q HN 0.719 nan 8.270 nan 0.000 0.452 49 G N 0.214 108.998 108.800 -0.026 0.000 2.141 49 G HA2 -0.212 3.748 3.960 0.001 0.000 0.164 49 G HA3 -0.212 3.748 3.960 0.001 0.000 0.164 49 G C 0.357 175.278 174.900 0.036 0.000 1.009 49 G CA 0.239 45.357 45.100 0.029 0.000 0.677 49 G HN 0.228 nan 8.290 nan 0.000 0.508 50 Q N -1.309 118.514 119.800 0.038 0.000 2.304 50 Q HA 0.307 4.648 4.340 0.001 0.000 0.204 50 Q C 0.513 176.543 176.000 0.050 0.000 0.936 50 Q CA 0.576 56.392 55.803 0.022 0.000 0.878 50 Q CB 0.316 29.052 28.738 -0.003 0.000 0.983 50 Q HN 0.461 nan 8.270 nan 0.000 0.516 51 Y N 2.172 122.470 120.300 -0.003 0.000 2.594 51 Y HA 0.223 4.774 4.550 0.001 0.000 0.342 51 Y C -0.991 174.923 175.900 0.024 0.000 1.010 51 Y CA -1.695 56.409 58.100 0.006 0.000 1.270 51 Y CB -0.020 38.441 38.460 0.003 0.000 1.125 51 Y HN -0.007 nan 8.280 nan 0.000 0.513 52 D N 6.788 127.353 120.400 0.275 0.000 2.255 52 D HA 0.252 4.892 4.640 0.001 0.000 0.249 52 D C -2.253 174.171 176.300 0.207 0.000 1.078 52 D CA -1.331 52.783 54.000 0.190 0.000 0.896 52 D CB 0.847 41.714 40.800 0.111 0.000 1.194 52 D HN 0.290 nan 8.370 nan 0.000 0.429 53 P HA 0.210 nan 4.420 nan 0.000 0.272 53 P C -2.503 174.845 177.300 0.079 0.000 1.230 53 P CA -1.120 62.029 63.100 0.081 0.000 0.788 53 P CB -0.357 31.366 31.700 0.039 0.000 0.949 54 P HA 0.198 nan 4.420 nan 0.000 0.269 54 P C -2.463 174.858 177.300 0.036 0.000 1.215 54 P CA -1.324 61.808 63.100 0.054 0.000 0.780 54 P CB -1.253 30.475 31.700 0.048 0.000 0.898 55 P HA 0.026 nan 4.420 nan 0.000 0.260 55 P C 1.128 178.438 177.300 0.018 0.000 1.172 55 P CA 1.548 64.661 63.100 0.021 0.000 0.760 55 P CB -0.304 31.407 31.700 0.018 0.000 0.773 56 G N 2.127 110.935 108.800 0.014 0.000 2.308 56 G HA2 -0.196 3.765 3.960 0.001 0.000 0.221 56 G HA3 -0.196 3.765 3.960 0.001 0.000 0.221 56 G C 0.515 175.420 174.900 0.009 0.000 1.032 56 G CA 0.008 45.114 45.100 0.010 0.000 0.623 56 G HN 0.849 nan 8.290 nan 0.000 0.506 57 A N 0.727 123.554 122.820 0.012 0.000 2.406 57 A HA 0.664 4.984 4.320 0.001 0.000 0.243 57 A C 1.196 178.784 177.584 0.006 0.000 1.082 57 A CA 1.215 53.257 52.037 0.008 0.000 0.786 57 A CB 0.192 19.198 19.000 0.010 0.000 1.029 57 A HN 2.126 nan 8.150 nan 0.000 0.495 58 S N 0.445 116.146 115.700 0.002 0.000 2.579 58 S HA 0.188 4.658 4.470 0.001 0.000 0.275 58 S C 0.161 174.760 174.600 -0.002 0.000 1.345 58 S CA 0.012 58.212 58.200 -0.001 0.000 1.031 58 S CB 0.221 63.421 63.200 -0.000 0.000 0.892 58 S HN 0.791 nan 8.310 nan 0.000 0.529 59 N N 1.632 120.325 118.700 -0.013 0.000 2.714 59 N HA 0.307 5.048 4.740 0.001 0.000 0.298 59 N C -0.538 174.941 175.510 -0.052 0.000 1.298 59 N CA -0.485 52.550 53.050 -0.026 0.000 1.007 59 N CB -0.216 38.241 38.487 -0.049 0.000 1.318 59 N HN 0.775 nan 8.380 nan 0.000 0.516 60 I N -0.938 119.626 120.570 -0.010 0.000 2.619 60 I HA 0.410 4.580 4.170 0.001 0.000 0.292 60 I C -0.913 175.231 176.117 0.045 0.000 1.100 60 I CA -1.175 60.129 61.300 0.006 0.000 1.043 60 I CB 1.726 39.728 38.000 0.002 0.000 1.239 60 I HN -0.085 nan 8.210 nan 0.000 0.420 61 L N 6.337 127.616 121.223 0.093 0.000 2.482 61 L HA 0.473 4.814 4.340 0.001 0.000 0.273 61 L C 0.583 177.477 176.870 0.040 0.000 1.228 61 L CA 0.410 55.301 54.840 0.084 0.000 0.827 61 L CB 0.155 42.294 42.059 0.133 0.000 1.099 61 L HN 0.958 nan 8.230 nan 0.000 0.494 62 G N 2.370 111.178 108.800 0.014 0.000 3.071 62 G HA2 -0.079 3.881 3.960 0.001 0.000 0.620 62 G HA3 -0.079 3.881 3.960 0.001 0.000 0.620 62 G C -0.276 174.611 174.900 -0.023 0.000 1.204 62 G CA -0.848 44.252 45.100 -0.001 0.000 1.200 62 G HN 0.526 nan 8.290 nan 0.000 0.530 63 L N 0.838 122.041 121.223 -0.034 0.000 2.567 63 L HA 0.324 4.664 4.340 0.001 0.000 0.225 63 L C 1.348 178.200 176.870 -0.031 0.000 1.119 63 L CA 0.921 55.735 54.840 -0.043 0.000 0.871 63 L CB -0.063 41.961 42.059 -0.057 0.000 1.036 63 L HN 0.804 nan 8.230 nan 0.000 0.459 64 E N -0.447 119.737 120.200 -0.025 0.000 2.449 64 E HA 0.792 5.142 4.350 0.001 0.000 0.278 64 E C -1.346 175.233 176.600 -0.034 0.000 0.992 64 E CA -1.069 55.313 56.400 -0.031 0.000 0.807 64 E CB 2.531 32.218 29.700 -0.021 0.000 1.350 64 E HN -0.127 nan 8.360 nan 0.000 0.462 65 A N 0.591 123.381 122.820 -0.050 0.000 2.594 65 A HA 0.585 4.905 4.320 0.001 0.000 0.296 65 A C -1.308 176.227 177.584 -0.082 0.000 1.056 65 A CA -0.321 51.681 52.037 -0.059 0.000 0.693 65 A CB 1.641 20.606 19.000 -0.058 0.000 1.278 65 A HN 0.879 nan 8.150 nan 0.000 0.408 66 S N 0.565 116.213 115.700 -0.086 0.000 2.521 66 S HA 0.970 5.441 4.470 0.001 0.000 0.295 66 S C 0.044 174.571 174.600 -0.122 0.000 1.098 66 S CA 0.034 58.167 58.200 -0.112 0.000 0.999 66 S CB 1.640 64.775 63.200 -0.110 0.000 1.034 66 S HN 2.548 nan 8.310 nan 0.000 0.483 67 G N 1.361 110.066 108.800 -0.158 0.000 2.428 67 G HA2 0.410 4.371 3.960 0.001 0.000 0.305 67 G HA3 0.410 4.371 3.960 0.001 0.000 0.305 67 G C -1.768 172.986 174.900 -0.244 0.000 1.260 67 G CA -0.831 44.165 45.100 -0.173 0.000 0.853 67 G HN 0.779 nan 8.290 nan 0.000 0.480 68 H N -0.650 118.386 119.070 -0.058 0.000 2.472 68 H HA 0.440 4.997 4.556 0.001 0.000 0.335 68 H C -0.252 175.061 175.328 -0.026 0.000 1.136 68 H CA -0.389 55.645 56.048 -0.023 0.000 1.264 68 H CB 2.199 31.957 29.762 -0.007 0.000 1.486 68 H HN 0.194 nan 8.280 nan 0.000 0.517 69 V N 2.734 122.717 119.914 0.116 0.000 2.397 69 V HA -0.005 4.116 4.120 0.001 0.000 0.262 69 V C 1.195 177.353 176.094 0.105 0.000 1.047 69 V CA 0.357 62.697 62.300 0.068 0.000 1.003 69 V CB 0.141 32.016 31.823 0.086 0.000 1.037 69 V HN 0.918 nan 8.190 nan 0.000 0.480 70 A N 4.466 127.350 122.820 0.107 0.000 1.943 70 A HA 0.176 4.497 4.320 0.001 0.000 0.213 70 A C 0.897 178.538 177.584 0.095 0.000 1.181 70 A CA 0.574 52.693 52.037 0.136 0.000 0.653 70 A CB 0.202 19.357 19.000 0.259 0.000 0.833 70 A HN 0.731 nan 8.150 nan 0.000 0.451 71 E N -1.035 119.208 120.200 0.072 0.000 2.363 71 E HA 0.497 4.847 4.350 0.001 0.000 0.281 71 E C -2.170 174.450 176.600 0.033 0.000 0.953 71 E CA -0.672 55.754 56.400 0.043 0.000 0.778 71 E CB 1.241 30.954 29.700 0.022 0.000 1.220 71 E HN 0.101 nan 8.360 nan 0.000 0.431 72 L N 2.781 124.023 121.223 0.032 0.000 2.282 72 L HA 0.531 4.872 4.340 0.001 0.000 0.288 72 L C 0.748 177.627 176.870 0.016 0.000 1.033 72 L CA 0.010 54.868 54.840 0.030 0.000 0.807 72 L CB 1.588 43.673 42.059 0.045 0.000 1.209 72 L HN 0.627 nan 8.230 nan 0.000 0.423 73 G N 3.193 111.999 108.800 0.010 0.000 2.562 73 G HA2 0.520 4.481 3.960 0.001 0.000 0.275 73 G HA3 0.520 4.481 3.960 0.001 0.000 0.275 73 G C -2.532 172.372 174.900 0.006 0.000 1.196 73 G CA -1.110 43.992 45.100 0.004 0.000 0.908 73 G HN 0.411 nan 8.290 nan 0.000 0.524 74 P HA 0.173 nan 4.420 nan 0.000 0.270 74 P C 0.843 178.145 177.300 0.004 0.000 1.221 74 P CA 1.221 64.322 63.100 0.003 0.000 0.788 74 P CB 0.385 32.086 31.700 0.001 0.000 0.904 75 G N 0.106 108.907 108.800 0.002 0.000 2.366 75 G HA2 -0.244 3.717 3.960 0.001 0.000 0.299 75 G HA3 -0.244 3.717 3.960 0.001 0.000 0.299 75 G C 0.026 174.928 174.900 0.003 0.000 1.020 75 G CA -0.277 44.824 45.100 0.001 0.000 1.026 75 G HN 0.658 nan 8.290 nan 0.000 0.512 76 C N -0.169 119.132 119.300 0.002 0.000 2.366 76 C HA 0.677 5.137 4.460 0.001 0.000 0.345 76 C C 1.277 176.254 174.990 -0.022 0.000 1.209 76 C CA -0.613 58.409 59.018 0.007 0.000 2.050 76 C CB 1.830 29.586 27.740 0.026 0.000 2.359 76 C HN 0.683 nan 8.230 nan 0.000 0.527 77 Q N 1.288 121.072 119.800 -0.025 0.000 2.477 77 Q HA 0.126 4.466 4.340 0.001 0.000 0.252 77 Q C 1.607 177.487 176.000 -0.201 0.000 0.869 77 Q CA 0.405 56.150 55.803 -0.097 0.000 0.969 77 Q CB -0.315 28.396 28.738 -0.044 0.000 1.144 77 Q HN 0.940 nan 8.270 nan 0.000 0.577 78 G N 1.468 110.250 108.800 -0.029 0.000 3.374 78 G HA2 -0.035 3.925 3.960 0.001 0.000 0.252 78 G HA3 -0.035 3.925 3.960 0.001 0.000 0.252 78 G C -0.108 174.802 174.900 0.018 0.000 1.326 78 G CA -0.207 44.919 45.100 0.043 0.000 1.133 78 G HN 0.369 nan 8.290 nan 0.000 0.528 79 H N -2.609 116.463 119.070 0.004 0.000 2.971 79 H HA -0.158 4.398 4.556 0.001 0.000 0.281 79 H C -0.041 175.237 175.328 -0.084 0.000 1.131 79 H CA 1.118 57.130 56.048 -0.060 0.000 1.166 79 H CB -1.574 28.108 29.762 -0.134 0.000 1.311 79 H HN 0.691 nan 8.280 nan 0.000 0.349 80 W N 2.040 123.383 121.300 0.072 0.000 2.303 80 W HA 0.292 4.953 4.660 0.001 0.000 0.318 80 W C 0.887 177.432 176.519 0.043 0.000 1.362 80 W CA -0.019 57.356 57.345 0.051 0.000 1.234 80 W CB 0.567 30.046 29.460 0.030 0.000 1.248 80 W HN -0.049 nan 8.180 nan 0.000 0.546 81 K N 2.683 123.246 120.400 0.272 0.000 2.139 81 K HA 0.501 4.822 4.320 0.001 0.000 0.243 81 K C -0.177 176.533 176.600 0.182 0.000 0.983 81 K CA -0.888 55.505 56.287 0.176 0.000 0.890 81 K CB 1.168 33.735 32.500 0.113 0.000 1.090 81 K HN 0.300 nan 8.250 nan 0.000 0.445 82 I N 1.579 122.225 120.570 0.127 0.000 2.648 82 I HA -0.003 4.167 4.170 0.001 0.000 0.284 82 I C 1.257 177.443 176.117 0.115 0.000 1.153 82 I CA 1.120 62.487 61.300 0.112 0.000 1.426 82 I CB 0.576 38.623 38.000 0.078 0.000 1.381 82 I HN 1.004 nan 8.210 nan 0.000 0.571 83 G N 4.039 112.919 108.800 0.134 0.000 2.213 83 G HA2 -0.219 3.742 3.960 0.001 0.000 0.236 83 G HA3 -0.219 3.742 3.960 0.001 0.000 0.236 83 G C 0.011 175.053 174.900 0.235 0.000 0.991 83 G CA -0.449 44.743 45.100 0.154 0.000 0.629 83 G HN 0.585 nan 8.290 nan 0.000 0.517 84 D N 2.336 122.867 120.400 0.220 0.000 2.425 84 D HA 0.454 5.094 4.640 0.001 0.000 0.247 84 D C 1.254 177.670 176.300 0.193 0.000 1.147 84 D CA 1.086 55.233 54.000 0.245 0.000 0.879 84 D CB 1.070 42.101 40.800 0.386 0.000 1.179 84 D HN 0.515 nan 8.370 nan 0.000 0.456 85 T N -0.583 114.029 114.554 0.096 0.000 2.913 85 T HA 0.672 5.022 4.350 0.001 0.000 0.297 85 T C -0.051 174.662 174.700 0.021 0.000 1.029 85 T CA -0.770 61.273 62.100 -0.095 0.000 1.104 85 T CB 1.479 70.233 68.868 -0.191 0.000 0.964 85 T HN 0.421 nan 8.240 nan 0.000 0.532 86 A N 2.844 125.605 122.820 -0.098 0.000 2.566 86 A HA 0.716 5.036 4.320 0.001 0.000 0.290 86 A C -0.805 176.684 177.584 -0.160 0.000 1.071 86 A CA -1.260 50.711 52.037 -0.109 0.000 0.658 86 A CB 1.352 20.144 19.000 -0.347 0.000 1.285 86 A HN 1.256 nan 8.150 nan 0.000 0.427 87 M N -0.251 119.264 119.600 -0.142 0.000 2.619 87 M HA 0.960 5.441 4.480 0.001 0.000 0.297 87 M C -0.449 175.769 176.300 -0.135 0.000 1.229 87 M CA -0.593 54.625 55.300 -0.136 0.000 0.860 87 M CB 2.241 34.767 32.600 -0.123 0.000 1.741 87 M HN 1.957 nan 8.290 nan 0.000 0.462 88 A N 1.509 124.258 122.820 -0.119 0.000 2.609 88 A HA 0.810 5.130 4.320 0.001 0.000 0.291 88 A C -2.167 175.371 177.584 -0.078 0.000 1.096 88 A CA -0.761 51.214 52.037 -0.104 0.000 0.684 88 A CB 1.881 20.803 19.000 -0.130 0.000 1.282 88 A HN 0.903 nan 8.150 nan 0.000 0.412 89 L N 0.771 121.956 121.223 -0.063 0.000 2.307 89 L HA 0.764 5.104 4.340 0.001 0.000 0.282 89 L C -0.972 175.877 176.870 -0.035 0.000 1.051 89 L CA -0.129 54.683 54.840 -0.046 0.000 0.804 89 L CB 0.739 42.775 42.059 -0.038 0.000 1.197 89 L HN 0.600 nan 8.230 nan 0.000 0.431 90 L N 6.091 127.296 121.223 -0.031 0.000 2.341 90 L HA 0.588 4.929 4.340 0.001 0.000 0.267 90 L C -1.676 175.179 176.870 -0.024 0.000 1.009 90 L CA -1.500 53.324 54.840 -0.027 0.000 0.819 90 L CB 1.998 44.038 42.059 -0.030 0.000 1.323 90 L HN 0.453 nan 8.230 nan 0.000 0.425 91 P HA 0.146 nan 4.420 nan 0.000 0.245 91 P C 0.314 177.593 177.300 -0.035 0.000 1.206 91 P CA 0.403 63.490 63.100 -0.022 0.000 0.781 91 P CB 0.922 32.619 31.700 -0.004 0.000 0.994 92 G N -2.113 106.671 108.800 -0.027 0.000 2.336 92 G HA2 0.362 4.323 3.960 0.001 0.000 0.300 92 G HA3 0.362 4.323 3.960 0.001 0.000 0.300 92 G C 0.035 174.930 174.900 -0.009 0.000 1.375 92 G CA 0.282 45.370 45.100 -0.020 0.000 0.885 92 G HN 0.184 nan 8.290 nan 0.000 0.599 93 G N -1.630 107.170 108.800 -0.000 0.000 2.143 93 G HA2 0.107 4.067 3.960 0.001 0.000 0.249 93 G HA3 0.107 4.067 3.960 0.001 0.000 0.249 93 G C 1.496 176.398 174.900 0.003 0.000 0.981 93 G CA 1.550 46.654 45.100 0.005 0.000 0.665 93 G HN 2.114 nan 8.290 nan 0.000 0.528 94 G N -0.528 108.270 108.800 -0.003 0.000 2.430 94 G HA2 0.140 4.100 3.960 0.001 0.000 0.216 94 G HA3 0.140 4.100 3.960 0.001 0.000 0.216 94 G C 0.977 175.873 174.900 -0.005 0.000 1.146 94 G CA 0.852 45.945 45.100 -0.011 0.000 0.793 94 G HN 0.574 nan 8.290 nan 0.000 0.537 95 Q N 0.961 120.767 119.800 0.010 0.000 3.247 95 Q HA 0.585 4.925 4.340 0.001 0.000 0.326 95 Q C -0.207 175.801 176.000 0.014 0.000 1.402 95 Q CA -0.337 55.477 55.803 0.018 0.000 0.994 95 Q CB 0.349 29.111 28.738 0.041 0.000 1.647 95 Q HN 0.376 nan 8.270 nan 0.000 0.523 96 A N -0.021 122.801 122.820 0.002 0.000 2.608 96 A HA 0.197 4.517 4.320 0.001 0.000 0.292 96 A C 0.064 177.637 177.584 -0.019 0.000 1.066 96 A CA -0.639 51.402 52.037 0.007 0.000 0.676 96 A CB 1.114 20.130 19.000 0.026 0.000 1.277 96 A HN 0.375 nan 8.150 nan 0.000 0.413 97 Q N -0.883 118.907 119.800 -0.016 0.000 2.181 97 Q HA -0.117 4.223 4.340 0.001 0.000 0.205 97 Q C -0.770 174.989 176.000 -0.402 0.000 0.980 97 Q CA 1.823 57.532 55.803 -0.156 0.000 0.862 97 Q CB -0.136 28.570 28.738 -0.054 0.000 0.905 97 Q HN 0.618 nan 8.270 nan 0.000 0.429 98 Y N -1.749 118.547 120.300 -0.007 0.000 2.492 98 Y HA 0.547 5.097 4.550 0.000 0.000 0.346 98 Y C -0.674 175.216 175.900 -0.017 0.000 0.997 98 Y CA -1.013 57.080 58.100 -0.011 0.000 1.025 98 Y CB 1.994 40.447 38.460 -0.011 0.000 1.263 98 Y HN -0.299 nan 8.280 nan 0.000 0.454 99 V N 1.645 121.628 119.914 0.115 0.000 2.971 99 V HA 0.581 4.702 4.120 0.001 0.000 0.309 99 V C -0.879 175.235 176.094 0.034 0.000 1.130 99 V CA -0.465 61.865 62.300 0.050 0.000 0.964 99 V CB 2.424 34.250 31.823 0.005 0.000 1.029 99 V HN 0.827 nan 8.190 nan 0.000 0.427 100 T N 4.699 119.262 114.554 0.016 0.000 2.856 100 T HA 0.683 5.033 4.350 0.001 0.000 0.292 100 T C -1.053 173.634 174.700 -0.022 0.000 0.980 100 T CA -0.167 61.933 62.100 -0.001 0.000 1.091 100 T CB 0.670 69.538 68.868 -0.000 0.000 0.936 100 T HN 0.748 nan 8.240 nan 0.000 0.503 101 V N 8.342 128.232 119.914 -0.041 0.000 2.612 101 V HA 0.374 4.495 4.120 0.001 0.000 0.301 101 V C -2.464 173.589 176.094 -0.069 0.000 1.059 101 V CA -1.940 60.321 62.300 -0.065 0.000 0.886 101 V CB 1.993 33.751 31.823 -0.108 0.000 1.007 101 V HN 0.760 nan 8.190 nan 0.000 0.426 102 P HA 0.081 nan 4.420 nan 0.000 0.264 102 P C 0.903 178.170 177.300 -0.056 0.000 1.193 102 P CA 0.066 63.146 63.100 -0.033 0.000 0.763 102 P CB 0.537 32.231 31.700 -0.010 0.000 0.810 103 E N 2.554 122.730 120.200 -0.040 0.000 2.153 103 E HA -0.184 4.166 4.350 0.001 0.000 0.194 103 E C 1.945 178.559 176.600 0.022 0.000 0.988 103 E CA 1.441 57.810 56.400 -0.051 0.000 0.811 103 E CB -1.085 28.645 29.700 0.050 0.000 0.746 103 E HN 0.505 nan 8.360 nan 0.000 0.466 104 G N 2.140 110.972 108.800 0.052 0.000 2.446 104 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 104 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 104 G C 1.659 176.598 174.900 0.066 0.000 1.168 104 G CA 1.052 46.202 45.100 0.083 0.000 0.771 104 G HN 0.226 nan 8.290 nan 0.000 0.551 105 L N -0.159 121.072 121.223 0.015 0.000 2.376 105 L HA 0.174 4.514 4.340 0.001 0.000 0.219 105 L C 0.913 177.759 176.870 -0.041 0.000 1.133 105 L CA -0.534 54.305 54.840 -0.002 0.000 0.816 105 L CB -0.415 41.633 42.059 -0.017 0.000 0.933 105 L HN 0.091 nan 8.230 nan 0.000 0.449 106 L N 1.236 122.393 121.223 -0.111 0.000 2.534 106 L HA 0.063 4.404 4.340 0.001 0.000 0.271 106 L C 0.024 176.864 176.870 -0.050 0.000 1.178 106 L CA 1.192 55.867 54.840 -0.274 0.000 0.907 106 L CB 0.380 41.989 42.059 -0.750 0.000 1.164 106 L HN 0.050 nan 8.230 nan 0.000 0.482 107 M N 7.438 127.020 119.600 -0.030 0.000 2.508 107 M HA 0.511 4.992 4.480 0.001 0.000 0.327 107 M C -2.263 174.145 176.300 0.179 0.000 1.160 107 M CA -1.743 53.636 55.300 0.132 0.000 0.980 107 M CB 2.067 34.712 32.600 0.075 0.000 1.693 107 M HN 0.371 nan 8.290 nan 0.000 0.452 108 P HA 0.291 nan 4.420 nan 0.000 0.276 108 P C -1.065 176.274 177.300 0.064 0.000 1.244 108 P CA -0.234 63.021 63.100 0.259 0.000 0.801 108 P CB 0.713 32.518 31.700 0.176 0.000 1.006 109 I N 2.754 123.339 120.570 0.026 0.000 2.352 109 I HA 0.196 4.366 4.170 0.001 0.000 0.290 109 I C -1.768 174.314 176.117 -0.059 0.000 1.036 109 I CA -2.111 59.155 61.300 -0.057 0.000 1.336 109 I CB 0.391 38.349 38.000 -0.069 0.000 1.407 109 I HN 0.173 nan 8.210 nan 0.000 0.497 110 P HA 0.013 nan 4.420 nan 0.000 0.267 110 P C -0.269 177.006 177.300 -0.042 0.000 1.201 110 P CA -0.155 62.909 63.100 -0.060 0.000 0.775 110 P CB 0.475 32.138 31.700 -0.062 0.000 0.854 111 E N 0.742 120.926 120.200 -0.027 0.000 2.360 111 E HA 0.245 4.596 4.350 0.001 0.000 0.269 111 E C 1.124 177.715 176.600 -0.015 0.000 1.022 111 E CA 0.930 57.317 56.400 -0.022 0.000 0.887 111 E CB 0.245 29.931 29.700 -0.023 0.000 0.990 111 E HN 0.798 nan 8.360 nan 0.000 0.426 112 G N 2.578 111.369 108.800 -0.014 0.000 2.176 112 G HA2 -0.248 3.712 3.960 0.001 0.000 0.253 112 G HA3 -0.248 3.712 3.960 0.001 0.000 0.253 112 G C -0.226 174.669 174.900 -0.009 0.000 0.979 112 G CA -0.135 44.960 45.100 -0.008 0.000 0.641 112 G HN 0.323 nan 8.290 nan 0.000 0.530 113 L N 1.344 122.553 121.223 -0.022 0.000 2.334 113 L HA 0.711 5.052 4.340 0.001 0.000 0.273 113 L C 0.838 177.683 176.870 -0.041 0.000 1.013 113 L CA -0.351 54.469 54.840 -0.033 0.000 0.816 113 L CB 1.797 43.819 42.059 -0.061 0.000 1.278 113 L HN 0.109 nan 8.230 nan 0.000 0.431 114 T N 2.521 117.053 114.554 -0.037 0.000 2.899 114 T HA 0.309 4.660 4.350 0.001 0.000 0.284 114 T C 1.736 176.402 174.700 -0.057 0.000 1.004 114 T CA -0.528 61.549 62.100 -0.037 0.000 1.043 114 T CB 0.699 69.553 68.868 -0.024 0.000 1.013 114 T HN 0.423 nan 8.240 nan 0.000 0.518 115 L N 1.121 122.307 121.223 -0.062 0.000 2.081 115 L HA -0.171 4.169 4.340 0.001 0.000 0.212 115 L C 2.844 179.676 176.870 -0.064 0.000 1.080 115 L CA 1.344 56.136 54.840 -0.081 0.000 0.754 115 L CB -0.951 41.057 42.059 -0.085 0.000 0.893 115 L HN 0.761 nan 8.230 nan 0.000 0.433 116 T N -1.116 113.412 114.554 -0.043 0.000 2.737 116 T HA -0.212 4.138 4.350 0.001 0.000 0.265 116 T C 1.896 176.578 174.700 -0.031 0.000 1.038 116 T CA 1.247 63.328 62.100 -0.032 0.000 1.144 116 T CB -0.160 68.694 68.868 -0.023 0.000 0.866 116 T HN 0.394 nan 8.240 nan 0.000 0.434 117 Q N 0.686 120.466 119.800 -0.033 0.000 2.096 117 Q HA -0.066 4.274 4.340 0.001 0.000 0.204 117 Q C 2.727 178.686 176.000 -0.068 0.000 0.982 117 Q CA 1.471 57.257 55.803 -0.029 0.000 0.850 117 Q CB -0.354 28.367 28.738 -0.027 0.000 0.901 117 Q HN 0.551 nan 8.270 nan 0.000 0.422 118 A N 1.118 123.874 122.820 -0.106 0.000 1.972 118 A HA -0.104 4.217 4.320 0.001 0.000 0.219 118 A C 2.267 179.776 177.584 -0.124 0.000 1.169 118 A CA 1.469 53.408 52.037 -0.162 0.000 0.635 118 A CB -0.660 18.246 19.000 -0.156 0.000 0.810 118 A HN 0.401 nan 8.150 nan 0.000 0.446 119 A N -0.511 122.264 122.820 -0.075 0.000 2.125 119 A HA 0.256 4.577 4.320 0.001 0.000 0.219 119 A C 2.142 179.721 177.584 -0.008 0.000 1.156 119 A CA 1.557 53.567 52.037 -0.045 0.000 0.671 119 A CB -0.597 18.384 19.000 -0.031 0.000 0.794 119 A HN 1.028 nan 8.150 nan 0.000 0.459 120 A N -0.793 122.034 122.820 0.013 0.000 2.251 120 A HA 0.320 4.641 4.320 0.001 0.000 0.209 120 A C 1.786 179.472 177.584 0.170 0.000 1.187 120 A CA 0.453 52.546 52.037 0.094 0.000 0.823 120 A CB -0.350 18.726 19.000 0.127 0.000 0.846 120 A HN 0.489 nan 8.150 nan 0.000 0.486 121 I N -0.113 120.478 120.570 0.036 0.000 2.364 121 I HA -0.038 4.132 4.170 0.001 0.000 0.241 121 I C -0.683 175.509 176.117 0.125 0.000 1.082 121 I CA 0.459 61.761 61.300 0.003 0.000 1.401 121 I CB -1.152 36.603 38.000 -0.409 0.000 1.126 121 I HN 0.129 nan 8.210 nan 0.000 0.429 122 P HA -0.225 nan 4.420 nan 0.000 0.208 122 P C 1.402 178.698 177.300 -0.008 0.000 1.189 122 P CA 1.523 64.588 63.100 -0.058 0.000 0.931 122 P CB 0.005 31.666 31.700 -0.065 0.000 0.783 123 E N -0.441 119.773 120.200 0.024 0.000 2.110 123 E HA -0.152 4.199 4.350 0.001 0.000 0.193 123 E C 1.891 178.531 176.600 0.067 0.000 0.988 123 E CA 1.542 57.961 56.400 0.032 0.000 0.804 123 E CB -1.106 28.608 29.700 0.023 0.000 0.745 123 E HN 0.095 nan 8.360 nan 0.000 0.458 124 A N -0.460 122.434 122.820 0.123 0.000 1.873 124 A HA -0.106 4.214 4.320 0.001 0.000 0.215 124 A C 1.922 179.545 177.584 0.065 0.000 1.186 124 A CA 1.410 53.506 52.037 0.098 0.000 0.616 124 A CB -0.999 18.088 19.000 0.144 0.000 0.823 124 A HN 0.459 nan 8.150 nan 0.000 0.442 125 W N -0.354 120.978 121.300 0.053 0.000 2.576 125 W HA 0.219 4.879 4.660 0.001 0.000 0.275 125 W C 1.968 178.478 176.519 -0.015 0.000 1.241 125 W CA 0.278 57.695 57.345 0.120 0.000 1.328 125 W CB -0.469 29.180 29.460 0.316 0.000 1.092 125 W HN 0.162 nan 8.180 nan 0.000 0.586 126 L N -0.265 120.927 121.223 -0.051 0.000 2.083 126 L HA -0.206 4.134 4.340 0.001 0.000 0.209 126 L C 2.277 179.201 176.870 0.091 0.000 1.083 126 L CA 1.529 56.279 54.840 -0.150 0.000 0.752 126 L CB -1.131 40.798 42.059 -0.218 0.000 0.899 126 L HN -0.048 nan 8.230 nan 0.000 0.433 127 T N -0.200 114.392 114.554 0.063 0.000 2.701 127 T HA -0.149 4.201 4.350 0.001 0.000 0.263 127 T C 2.056 176.760 174.700 0.006 0.000 1.040 127 T CA 1.265 63.386 62.100 0.034 0.000 1.147 127 T CB -0.319 68.556 68.868 0.012 0.000 0.865 127 T HN 0.428 nan 8.240 nan 0.000 0.426 128 A N 1.271 124.099 122.820 0.014 0.000 1.917 128 A HA -0.135 4.185 4.320 0.001 0.000 0.219 128 A C 2.047 179.711 177.584 0.133 0.000 1.182 128 A CA 1.820 53.852 52.037 -0.009 0.000 0.633 128 A CB -1.084 17.866 19.000 -0.083 0.000 0.819 128 A HN 0.488 nan 8.150 nan 0.000 0.448 129 F N 0.429 120.477 119.950 0.164 0.000 2.113 129 F HA -0.173 4.354 4.527 0.001 0.000 0.297 129 F C 2.485 178.407 175.800 0.204 0.000 1.103 129 F CA 2.179 60.352 58.000 0.287 0.000 1.248 129 F CB -0.507 38.761 39.000 0.446 0.000 0.999 129 F HN 0.424 nan 8.300 nan 0.000 0.475 130 Q N 0.479 120.327 119.800 0.080 0.000 2.030 130 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 130 Q C 2.279 178.222 176.000 -0.095 0.000 0.986 130 Q CA 2.377 58.161 55.803 -0.031 0.000 0.843 130 Q CB -0.390 28.408 28.738 0.100 0.000 0.904 130 Q HN 0.566 nan 8.270 nan 0.000 0.420 131 L N 0.281 121.441 121.223 -0.105 0.000 2.083 131 L HA -0.192 4.148 4.340 0.001 0.000 0.209 131 L C 2.448 179.235 176.870 -0.138 0.000 1.083 131 L CA 0.736 55.484 54.840 -0.153 0.000 0.752 131 L CB -0.346 41.532 42.059 -0.302 0.000 0.899 131 L HN 0.315 nan 8.230 nan 0.000 0.433 132 L N -1.463 119.667 121.223 -0.155 0.000 2.034 132 L HA -0.143 4.197 4.340 0.001 0.000 0.203 132 L C 2.462 179.139 176.870 -0.322 0.000 1.074 132 L CA 1.215 55.919 54.840 -0.226 0.000 0.748 132 L CB -0.431 41.489 42.059 -0.232 0.000 0.905 132 L HN 0.216 nan 8.230 nan 0.000 0.439 133 H N -1.050 117.837 119.070 -0.305 0.000 2.337 133 H HA 0.065 4.622 4.556 0.001 0.000 0.311 133 H C 2.156 177.332 175.328 -0.253 0.000 1.054 133 H CA 0.878 56.739 56.048 -0.313 0.000 1.385 133 H CB 0.070 29.522 29.762 -0.516 0.000 1.437 133 H HN 0.031 nan 8.280 nan 0.000 0.553 134 L N -0.120 120.988 121.223 -0.192 0.000 2.156 134 L HA -0.079 4.262 4.340 0.001 0.000 0.208 134 L C 1.739 178.592 176.870 -0.028 0.000 1.095 134 L CA 0.668 55.447 54.840 -0.101 0.000 0.770 134 L CB -0.016 41.972 42.059 -0.117 0.000 0.914 134 L HN 0.165 nan 8.230 nan 0.000 0.439 135 V N -0.930 118.963 119.914 -0.034 0.000 2.627 135 V HA 0.105 4.226 4.120 0.001 0.000 0.239 135 V C 2.319 178.408 176.094 -0.009 0.000 1.077 135 V CA 1.405 63.707 62.300 0.002 0.000 1.103 135 V CB -0.328 31.500 31.823 0.009 0.000 0.802 135 V HN 0.415 nan 8.190 nan 0.000 0.482 136 G N -0.560 108.217 108.800 -0.039 0.000 2.603 136 G HA2 -0.054 3.906 3.960 0.001 0.000 0.214 136 G HA3 -0.054 3.906 3.960 0.001 0.000 0.214 136 G C 0.367 175.240 174.900 -0.045 0.000 1.140 136 G CA 0.350 45.431 45.100 -0.030 0.000 0.800 136 G HN 0.636 nan 8.290 nan 0.000 0.533 137 N N -0.632 118.026 118.700 -0.071 0.000 2.641 137 N HA -0.145 4.595 4.740 0.001 0.000 0.267 137 N C -0.449 175.006 175.510 -0.092 0.000 1.087 137 N CA -0.029 52.983 53.050 -0.063 0.000 0.731 137 N CB -0.903 37.572 38.487 -0.019 0.000 0.886 137 N HN 0.141 nan 8.380 nan 0.000 0.547 138 V N 0.913 120.710 119.914 -0.195 0.000 2.637 138 V HA 0.095 4.216 4.120 0.001 0.000 0.296 138 V C 0.735 176.754 176.094 -0.125 0.000 1.046 138 V CA 0.195 62.379 62.300 -0.193 0.000 1.066 138 V CB 1.274 32.904 31.823 -0.321 0.000 0.968 138 V HN 0.314 nan 8.190 nan 0.000 0.483 139 Q N 2.157 121.911 119.800 -0.076 0.000 2.378 139 Q HA 0.676 5.016 4.340 0.001 0.000 0.276 139 Q C -0.131 175.838 176.000 -0.051 0.000 1.083 139 Q CA -0.799 54.978 55.803 -0.043 0.000 0.856 139 Q CB 2.107 30.828 28.738 -0.028 0.000 1.383 139 Q HN 0.819 nan 8.270 nan 0.000 0.458 140 A N -0.215 122.583 122.820 -0.036 0.000 2.450 140 A HA 0.492 4.813 4.320 0.001 0.000 0.255 140 A C 1.030 178.571 177.584 -0.071 0.000 1.096 140 A CA 0.928 52.938 52.037 -0.046 0.000 0.778 140 A CB -0.541 18.442 19.000 -0.028 0.000 1.031 140 A HN 0.980 nan 8.150 nan 0.000 0.494 141 G N 2.098 110.832 108.800 -0.109 0.000 2.176 141 G HA2 -0.172 3.788 3.960 0.001 0.000 0.232 141 G HA3 -0.172 3.788 3.960 0.001 0.000 0.232 141 G C -0.121 174.623 174.900 -0.260 0.000 0.986 141 G CA 0.169 45.168 45.100 -0.168 0.000 0.643 141 G HN 0.779 nan 8.290 nan 0.000 0.522 142 D N 0.062 120.350 120.400 -0.187 0.000 2.372 142 D HA 0.428 5.068 4.640 0.001 0.000 0.243 142 D C 0.012 176.180 176.300 -0.219 0.000 1.121 142 D CA 0.225 54.134 54.000 -0.152 0.000 0.898 142 D CB 0.400 41.161 40.800 -0.065 0.000 1.202 142 D HN 0.206 nan 8.370 nan 0.000 0.428 143 Y N 0.471 120.793 120.300 0.036 0.000 2.383 143 Y HA 0.276 4.827 4.550 0.001 0.000 0.344 143 Y C 0.357 176.271 175.900 0.023 0.000 0.986 143 Y CA -0.538 57.594 58.100 0.053 0.000 1.175 143 Y CB 0.896 39.413 38.460 0.096 0.000 1.152 143 Y HN -0.045 nan 8.280 nan 0.000 0.511 144 V N 5.748 125.736 119.914 0.124 0.000 2.398 144 V HA 0.269 4.389 4.120 0.001 0.000 0.286 144 V C -0.589 175.520 176.094 0.025 0.000 1.026 144 V CA -0.907 61.424 62.300 0.051 0.000 0.868 144 V CB 1.669 33.489 31.823 -0.005 0.000 0.982 144 V HN 0.458 nan 8.190 nan 0.000 0.443 145 L N 7.017 128.237 121.223 -0.005 0.000 2.262 145 L HA 0.566 4.907 4.340 0.001 0.000 0.288 145 L C -0.397 176.349 176.870 -0.207 0.000 1.035 145 L CA 0.286 55.062 54.840 -0.107 0.000 0.820 145 L CB 0.690 42.685 42.059 -0.106 0.000 1.204 145 L HN 0.514 nan 8.230 nan 0.000 0.424 146 I N 5.583 126.019 120.570 -0.223 0.000 2.328 146 I HA 0.277 4.447 4.170 0.001 0.000 0.287 146 I C -0.219 175.769 176.117 -0.215 0.000 1.012 146 I CA -0.653 60.553 61.300 -0.156 0.000 1.195 146 I CB 0.451 38.404 38.000 -0.078 0.000 1.350 146 I HN 0.493 nan 8.210 nan 0.000 0.464 147 H N 5.226 124.311 119.070 0.024 0.000 2.511 147 H HA 0.292 4.848 4.556 0.001 0.000 0.346 147 H C 0.804 176.120 175.328 -0.020 0.000 1.128 147 H CA -0.008 56.027 56.048 -0.022 0.000 1.342 147 H CB 1.635 31.359 29.762 -0.064 0.000 1.470 147 H HN 0.801 nan 8.280 nan 0.000 0.546 148 A N 1.854 124.737 122.820 0.105 0.000 2.640 148 A HA -0.199 4.121 4.320 0.001 0.000 0.300 148 A C 1.853 179.471 177.584 0.056 0.000 1.499 148 A CA 0.960 53.033 52.037 0.060 0.000 0.759 148 A CB -2.024 16.974 19.000 -0.003 0.000 1.048 148 A HN 0.970 nan 8.150 nan 0.000 0.450 149 G N -1.372 107.457 108.800 0.048 0.000 2.559 149 G HA2 0.210 4.170 3.960 0.001 0.000 0.216 149 G HA3 0.210 4.170 3.960 0.001 0.000 0.216 149 G C 0.832 175.733 174.900 0.002 0.000 1.126 149 G CA 1.136 46.242 45.100 0.009 0.000 0.778 149 G HN 0.822 nan 8.290 nan 0.000 0.543 150 L N 1.763 122.999 121.223 0.022 0.000 2.928 150 L HA 0.270 4.611 4.340 0.001 0.000 0.246 150 L C 1.203 178.092 176.870 0.032 0.000 1.239 150 L CA -0.283 54.570 54.840 0.022 0.000 1.035 150 L CB 0.486 42.561 42.059 0.027 0.000 1.360 150 L HN 0.185 nan 8.230 nan 0.000 0.529 151 S N -1.597 114.120 115.700 0.029 0.000 2.686 151 S HA 0.416 4.887 4.470 0.001 0.000 0.270 151 S C 1.525 176.140 174.600 0.025 0.000 1.194 151 S CA -0.065 58.155 58.200 0.034 0.000 0.990 151 S CB 1.095 64.316 63.200 0.035 0.000 1.029 151 S HN 0.162 nan 8.310 nan 0.000 0.560 152 G N -0.119 108.703 108.800 0.036 0.000 2.446 152 G HA2 -0.134 3.826 3.960 0.001 0.000 0.217 152 G HA3 -0.134 3.826 3.960 0.001 0.000 0.217 152 G C 1.173 176.059 174.900 -0.024 0.000 1.168 152 G CA 0.982 46.101 45.100 0.033 0.000 0.771 152 G HN 0.593 nan 8.290 nan 0.000 0.551 153 V N 1.331 121.245 119.914 0.000 0.000 2.453 153 V HA 0.023 4.143 4.120 0.001 0.000 0.247 153 V C 3.089 179.129 176.094 -0.089 0.000 1.048 153 V CA 1.737 64.017 62.300 -0.033 0.000 1.049 153 V CB -0.823 31.057 31.823 0.094 0.000 0.672 153 V HN 0.432 nan 8.190 nan 0.000 0.457 154 G N 0.886 109.669 108.800 -0.028 0.000 2.433 154 G HA2 -0.282 3.679 3.960 0.001 0.000 0.216 154 G HA3 -0.282 3.679 3.960 0.001 0.000 0.216 154 G C 1.790 176.619 174.900 -0.118 0.000 1.186 154 G CA 1.700 46.774 45.100 -0.043 0.000 0.779 154 G HN 0.554 nan 8.290 nan 0.000 0.543 155 T N -0.429 114.058 114.554 -0.111 0.000 2.881 155 T HA 0.163 4.513 4.350 0.001 0.000 0.270 155 T C 2.471 176.988 174.700 -0.304 0.000 1.068 155 T CA 1.721 63.749 62.100 -0.119 0.000 1.131 155 T CB -0.253 68.601 68.868 -0.022 0.000 0.871 155 T HN 0.348 nan 8.240 nan 0.000 0.479 156 A N 2.039 124.497 122.820 -0.603 0.000 1.854 156 A HA 0.458 4.779 4.320 0.001 0.000 0.214 156 A C 2.898 180.011 177.584 -0.785 0.000 1.192 156 A CA 1.600 52.783 52.037 -1.424 0.000 0.611 156 A CB -1.509 16.418 19.000 -1.789 0.000 0.832 156 A HN 0.705 nan 8.150 nan 0.000 0.442 157 A N 0.216 122.788 122.820 -0.413 0.000 1.927 157 A HA -0.211 4.109 4.320 0.001 0.000 0.220 157 A C 2.107 179.601 177.584 -0.150 0.000 1.185 157 A CA 1.831 53.744 52.037 -0.207 0.000 0.639 157 A CB -0.810 18.111 19.000 -0.130 0.000 0.820 157 A HN 0.531 nan 8.150 nan 0.000 0.451 158 I N -0.701 119.780 120.570 -0.148 0.000 2.264 158 I HA -0.340 3.830 4.170 0.001 0.000 0.248 158 I C 2.821 178.901 176.117 -0.063 0.000 1.111 158 I CA 1.755 63.000 61.300 -0.092 0.000 1.382 158 I CB -0.415 37.540 38.000 -0.076 0.000 1.060 158 I HN 0.497 nan 8.210 nan 0.000 0.418 159 Q N 0.287 120.044 119.800 -0.071 0.000 2.062 159 Q HA -0.073 4.267 4.340 0.001 0.000 0.196 159 Q C 2.440 178.472 176.000 0.054 0.000 0.967 159 Q CA 1.047 56.864 55.803 0.022 0.000 0.832 159 Q CB -0.077 28.747 28.738 0.144 0.000 0.899 159 Q HN 0.492 nan 8.270 nan 0.000 0.442 160 L N 0.459 121.720 121.223 0.063 0.000 2.042 160 L HA -0.204 4.137 4.340 0.001 0.000 0.210 160 L C 2.434 179.356 176.870 0.086 0.000 1.076 160 L CA 1.250 56.180 54.840 0.151 0.000 0.749 160 L CB -0.732 41.466 42.059 0.232 0.000 0.893 160 L HN 0.271 nan 8.230 nan 0.000 0.432 161 T N -1.064 113.496 114.554 0.010 0.000 2.720 161 T HA -0.238 4.112 4.350 0.001 0.000 0.268 161 T C 2.070 176.759 174.700 -0.018 0.000 1.037 161 T CA 1.394 63.477 62.100 -0.027 0.000 1.144 161 T CB -0.176 68.664 68.868 -0.047 0.000 0.864 161 T HN 0.107 nan 8.240 nan 0.000 0.444 162 R N 0.694 121.189 120.500 -0.010 0.000 2.090 162 R HA 0.223 4.563 4.340 0.001 0.000 0.228 162 R C 2.262 178.556 176.300 -0.009 0.000 1.110 162 R CA 1.152 57.245 56.100 -0.011 0.000 0.973 162 R CB -0.558 29.738 30.300 -0.006 0.000 0.869 162 R HN 0.420 nan 8.270 nan 0.000 0.440 163 M N -1.003 118.596 119.600 -0.002 0.000 2.254 163 M HA 0.009 4.489 4.480 0.001 0.000 0.265 163 M C 1.562 177.859 176.300 -0.006 0.000 1.066 163 M CA 1.706 56.987 55.300 -0.032 0.000 1.123 163 M CB 0.050 32.606 32.600 -0.072 0.000 1.388 163 M HN 0.191 nan 8.290 nan 0.000 0.425 164 A N -0.151 122.696 122.820 0.046 0.000 2.209 164 A HA 0.240 4.560 4.320 0.001 0.000 0.212 164 A C 1.494 179.086 177.584 0.014 0.000 1.158 164 A CA 0.903 52.985 52.037 0.075 0.000 0.742 164 A CB -1.009 18.025 19.000 0.057 0.000 0.790 164 A HN 0.794 nan 8.150 nan 0.000 0.472 165 G N -2.491 106.302 108.800 -0.011 0.000 2.142 165 G HA2 0.189 4.150 3.960 0.001 0.000 0.225 165 G HA3 0.189 4.150 3.960 0.001 0.000 0.225 165 G C 0.189 175.058 174.900 -0.051 0.000 1.015 165 G CA 0.309 45.393 45.100 -0.026 0.000 0.716 165 G HN 1.565 nan 8.290 nan 0.000 0.508 166 A N -0.632 122.154 122.820 -0.057 0.000 2.313 166 A HA 0.900 5.220 4.320 0.001 0.000 0.323 166 A C 0.078 177.616 177.584 -0.078 0.000 1.133 166 A CA -0.837 51.147 52.037 -0.088 0.000 0.847 166 A CB 1.048 19.997 19.000 -0.085 0.000 1.308 166 A HN 0.745 nan 8.150 nan 0.000 0.475 167 I N 2.148 122.654 120.570 -0.108 0.000 2.307 167 I HA 0.312 4.482 4.170 0.001 0.000 0.289 167 I C -2.294 173.837 176.117 0.023 0.000 1.021 167 I CA -1.880 59.400 61.300 -0.034 0.000 1.224 167 I CB 1.616 39.589 38.000 -0.045 0.000 1.376 167 I HN 0.362 nan 8.210 nan 0.000 0.470 168 P HA 0.385 nan 4.420 nan 0.000 0.292 168 P C -1.047 176.204 177.300 -0.080 0.000 1.287 168 P CA -0.365 62.715 63.100 -0.034 0.000 0.800 168 P CB 1.313 32.980 31.700 -0.055 0.000 0.945 169 L N 3.422 124.592 121.223 -0.088 0.000 2.333 169 L HA 0.546 4.886 4.340 0.001 0.000 0.280 169 L C 0.098 176.862 176.870 -0.177 0.000 1.004 169 L CA -1.136 53.590 54.840 -0.188 0.000 0.820 169 L CB 2.024 44.019 42.059 -0.107 0.000 1.247 169 L HN 0.083 nan 8.230 nan 0.000 0.416 170 V N 1.037 120.809 119.914 -0.237 0.000 2.850 170 V HA 0.662 4.782 4.120 0.001 0.000 0.315 170 V C 0.140 176.178 176.094 -0.093 0.000 1.064 170 V CA -0.500 61.705 62.300 -0.157 0.000 0.979 170 V CB 2.114 33.856 31.823 -0.134 0.000 1.039 170 V HN 0.878 nan 8.190 nan 0.000 0.452 171 T N 0.270 114.822 114.554 -0.003 0.000 2.949 171 T HA 0.864 5.214 4.350 0.001 0.000 0.300 171 T C -0.583 174.259 174.700 0.236 0.000 0.988 171 T CA -0.304 61.892 62.100 0.160 0.000 0.993 171 T CB 1.507 70.490 68.868 0.192 0.000 0.984 171 T HN 1.142 nan 8.240 nan 0.000 0.442 172 A N 1.775 124.742 122.820 0.246 0.000 2.486 172 A HA 0.973 5.294 4.320 0.001 0.000 0.289 172 A C 0.635 178.299 177.584 0.133 0.000 1.176 172 A CA -0.735 51.450 52.037 0.247 0.000 0.757 172 A CB 1.137 20.197 19.000 0.101 0.000 1.337 172 A HN 1.291 nan 8.150 nan 0.000 0.423 173 G N -0.280 108.513 108.800 -0.012 0.000 3.959 173 G HA2 0.475 4.436 3.960 0.001 0.000 0.298 173 G HA3 0.475 4.436 3.960 0.001 0.000 0.298 173 G C -0.081 174.688 174.900 -0.218 0.000 1.211 173 G CA 0.758 45.574 45.100 -0.474 0.000 1.001 173 G HN 1.434 nan 8.290 nan 0.000 0.561 174 S N -0.870 114.761 115.700 -0.115 0.000 2.570 174 S HA 0.210 4.681 4.470 0.001 0.000 0.286 174 S C 0.325 174.901 174.600 -0.039 0.000 1.143 174 S CA -0.483 57.678 58.200 -0.066 0.000 0.921 174 S CB 1.478 64.655 63.200 -0.038 0.000 1.108 174 S HN -0.013 nan 8.310 nan 0.000 0.456 175 Q N 2.741 122.522 119.800 -0.032 0.000 2.167 175 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 175 Q C 1.766 177.759 176.000 -0.012 0.000 0.970 175 Q CA 1.413 57.205 55.803 -0.019 0.000 0.855 175 Q CB -0.224 28.506 28.738 -0.014 0.000 0.911 175 Q HN 0.827 nan 8.270 nan 0.000 0.438 176 K N 0.920 121.315 120.400 -0.009 0.000 2.097 176 K HA -0.143 4.177 4.320 0.001 0.000 0.206 176 K C 1.781 178.382 176.600 0.002 0.000 1.049 176 K CA 1.247 57.533 56.287 -0.001 0.000 0.933 176 K CB 0.178 32.681 32.500 0.004 0.000 0.717 176 K HN 0.012 nan 8.250 nan 0.000 0.442 177 K N 0.306 120.706 120.400 -0.001 0.000 2.076 177 K HA -0.016 4.305 4.320 0.001 0.000 0.204 177 K C 2.064 178.661 176.600 -0.005 0.000 1.051 177 K CA 1.023 57.313 56.287 0.005 0.000 0.949 177 K CB -0.034 32.473 32.500 0.012 0.000 0.726 177 K HN 0.113 nan 8.250 nan 0.000 0.443 178 L N 1.267 122.481 121.223 -0.015 0.000 2.191 178 L HA -0.194 4.146 4.340 0.001 0.000 0.212 178 L C 2.379 179.226 176.870 -0.038 0.000 1.103 178 L CA 1.183 56.003 54.840 -0.034 0.000 0.769 178 L CB -0.297 41.739 42.059 -0.039 0.000 0.908 178 L HN 0.255 nan 8.230 nan 0.000 0.438 179 Q N -1.029 118.758 119.800 -0.022 0.000 2.119 179 Q HA -0.222 4.119 4.340 0.001 0.000 0.201 179 Q C 2.167 178.160 176.000 -0.012 0.000 0.972 179 Q CA 1.364 57.156 55.803 -0.017 0.000 0.847 179 Q CB -0.087 28.647 28.738 -0.007 0.000 0.903 179 Q HN 0.341 nan 8.270 nan 0.000 0.433 180 M N 0.363 119.960 119.600 -0.005 0.000 2.200 180 M HA 0.001 4.482 4.480 0.001 0.000 0.265 180 M C 1.891 178.188 176.300 -0.004 0.000 1.066 180 M CA 1.475 56.778 55.300 0.003 0.000 1.127 180 M CB -0.359 32.250 32.600 0.015 0.000 1.379 180 M HN 0.129 nan 8.290 nan 0.000 0.420 181 A N -0.453 122.356 122.820 -0.019 0.000 1.933 181 A HA -0.222 4.099 4.320 0.001 0.000 0.218 181 A C 2.166 179.723 177.584 -0.045 0.000 1.175 181 A CA 2.022 54.038 52.037 -0.036 0.000 0.628 181 A CB -0.969 17.996 19.000 -0.058 0.000 0.814 181 A HN 0.687 nan 8.150 nan 0.000 0.444 182 E N -0.061 120.111 120.200 -0.047 0.000 2.077 182 E HA -0.202 4.149 4.350 0.001 0.000 0.193 182 E C 1.887 178.475 176.600 -0.021 0.000 0.989 182 E CA 1.329 57.702 56.400 -0.044 0.000 0.800 182 E CB -0.085 29.590 29.700 -0.041 0.000 0.746 182 E HN 0.619 nan 8.360 nan 0.000 0.452 183 K N 0.094 120.489 120.400 -0.009 0.000 2.148 183 K HA -0.068 4.253 4.320 0.001 0.000 0.204 183 K C 2.176 178.782 176.600 0.010 0.000 1.050 183 K CA 0.690 56.980 56.287 0.004 0.000 0.942 183 K CB 0.002 32.509 32.500 0.011 0.000 0.724 183 K HN 0.229 nan 8.250 nan 0.000 0.446 184 L N -0.402 120.825 121.223 0.007 0.000 2.291 184 L HA -0.037 4.303 4.340 0.001 0.000 0.214 184 L C 1.120 177.993 176.870 0.005 0.000 1.120 184 L CA 0.871 55.720 54.840 0.016 0.000 0.799 184 L CB -0.031 42.035 42.059 0.012 0.000 0.925 184 L HN 0.482 nan 8.230 nan 0.000 0.446 185 G N -0.589 108.205 108.800 -0.010 0.000 2.157 185 G HA2 -0.085 3.875 3.960 0.001 0.000 0.118 185 G HA3 -0.085 3.875 3.960 0.001 0.000 0.118 185 G C 0.129 175.008 174.900 -0.035 0.000 1.032 185 G CA -0.307 44.784 45.100 -0.014 0.000 0.697 185 G HN 0.365 nan 8.290 nan 0.000 0.495 186 A N 0.307 123.092 122.820 -0.059 0.000 2.409 186 A HA 0.800 5.121 4.320 0.001 0.000 0.267 186 A C 1.596 179.108 177.584 -0.120 0.000 1.127 186 A CA 1.063 53.039 52.037 -0.101 0.000 0.795 186 A CB 0.749 19.670 19.000 -0.131 0.000 1.061 186 A HN 1.729 nan 8.150 nan 0.000 0.502 187 A N 2.344 125.085 122.820 -0.132 0.000 2.015 187 A HA 0.439 4.759 4.320 0.001 0.000 0.219 187 A C 1.138 178.516 177.584 -0.343 0.000 1.163 187 A CA 1.631 53.592 52.037 -0.126 0.000 0.646 187 A CB -0.224 18.771 19.000 -0.009 0.000 0.806 187 A HN 2.288 nan 8.150 nan 0.000 0.448 188 A N -2.104 120.410 122.820 -0.510 0.000 2.577 188 A HA 0.586 4.906 4.320 0.001 0.000 0.297 188 A C -0.224 176.906 177.584 -0.757 0.000 1.060 188 A CA 0.106 51.721 52.037 -0.704 0.000 0.697 188 A CB 0.395 18.713 19.000 -1.137 0.000 1.281 188 A HN 1.171 nan 8.150 nan 0.000 0.402 189 G N 0.255 108.624 108.800 -0.718 0.000 2.590 189 G HA2 0.671 4.631 3.960 0.001 0.000 0.310 189 G HA3 0.671 4.631 3.960 0.001 0.000 0.310 189 G C -1.177 173.381 174.900 -0.570 0.000 1.347 189 G CA -0.489 44.277 45.100 -0.557 0.000 0.963 189 G HN 0.498 nan 8.290 nan 0.000 0.494 190 F N 1.439 121.388 119.950 -0.000 0.000 2.493 190 F HA 0.343 4.871 4.527 0.001 0.000 0.329 190 F C 0.350 176.193 175.800 0.071 0.000 1.126 190 F CA -1.277 56.749 58.000 0.043 0.000 0.937 190 F CB 2.301 41.356 39.000 0.092 0.000 1.146 190 F HN 0.281 nan 8.300 nan 0.000 0.442 191 N N 3.193 122.024 118.700 0.218 0.000 2.402 191 N HA -0.032 4.708 4.740 0.001 0.000 0.252 191 N C 0.596 176.164 175.510 0.096 0.000 1.118 191 N CA -0.103 52.989 53.050 0.070 0.000 0.945 191 N CB 0.370 38.858 38.487 0.001 0.000 1.147 191 N HN 0.642 nan 8.380 nan 0.000 0.495 192 Y N 3.074 123.470 120.300 0.160 0.000 2.421 192 Y HA 0.099 4.649 4.550 0.001 0.000 0.292 192 Y C 1.351 177.316 175.900 0.108 0.000 1.136 192 Y CA 0.948 59.146 58.100 0.164 0.000 1.255 192 Y CB -0.096 38.497 38.460 0.221 0.000 0.991 192 Y HN 0.323 nan 8.280 nan 0.000 0.552 193 K N 0.359 120.613 120.400 -0.244 0.000 2.366 193 K HA -0.013 4.307 4.320 0.001 0.000 0.198 193 K C 1.623 178.203 176.600 -0.032 0.000 1.044 193 K CA 0.799 57.018 56.287 -0.112 0.000 0.973 193 K CB 0.074 32.430 32.500 -0.240 0.000 0.767 193 K HN 0.253 nan 8.250 nan 0.000 0.475 194 K N 0.886 121.271 120.400 -0.025 0.000 2.262 194 K HA 0.046 4.367 4.320 0.001 0.000 0.200 194 K C 0.822 177.428 176.600 0.009 0.000 1.058 194 K CA 0.748 57.032 56.287 -0.005 0.000 0.974 194 K CB 0.531 33.029 32.500 -0.003 0.000 0.910 194 K HN 0.353 nan 8.250 nan 0.000 0.484 195 E N 0.500 120.717 120.200 0.029 0.000 2.445 195 E HA 0.237 4.588 4.350 0.001 0.000 0.273 195 E C -1.327 175.261 176.600 -0.020 0.000 0.961 195 E CA -0.847 55.550 56.400 -0.005 0.000 0.807 195 E CB 1.247 30.941 29.700 -0.010 0.000 1.362 195 E HN -0.257 nan 8.360 nan 0.000 0.453 196 D N 0.719 121.050 120.400 -0.115 0.000 2.317 196 D HA 0.062 4.703 4.640 0.001 0.000 0.252 196 D C 0.428 176.552 176.300 -0.293 0.000 1.174 196 D CA -0.568 53.297 54.000 -0.225 0.000 0.866 196 D CB 0.504 41.136 40.800 -0.279 0.000 1.127 196 D HN 0.529 nan 8.370 nan 0.000 0.467 197 F N 2.524 122.326 119.950 -0.247 0.000 2.325 197 F HA 0.020 4.547 4.527 0.001 0.000 0.299 197 F C 2.073 177.664 175.800 -0.348 0.000 1.090 197 F CA 0.364 58.168 58.000 -0.326 0.000 1.392 197 F CB -0.612 38.352 39.000 -0.060 0.000 1.053 197 F HN 0.296 nan 8.300 nan 0.000 0.521 198 S N 0.327 115.481 115.700 -0.910 0.000 2.356 198 S HA -0.168 4.302 4.470 0.001 0.000 0.223 198 S C 2.051 176.435 174.600 -0.359 0.000 1.032 198 S CA 1.566 59.405 58.200 -0.602 0.000 1.005 198 S CB -0.363 62.428 63.200 -0.682 0.000 0.867 198 S HN 0.476 nan 8.310 nan 0.000 0.449 199 E N 1.198 121.181 120.200 -0.361 0.000 2.106 199 E HA 0.023 4.373 4.350 0.001 0.000 0.192 199 E C 2.313 178.758 176.600 -0.258 0.000 0.984 199 E CA 1.074 57.319 56.400 -0.259 0.000 0.806 199 E CB -0.696 28.871 29.700 -0.222 0.000 0.750 199 E HN 0.582 nan 8.360 nan 0.000 0.458 200 A N 0.781 123.352 122.820 -0.415 0.000 1.930 200 A HA -0.115 4.205 4.320 0.001 0.000 0.217 200 A C 2.426 179.796 177.584 -0.357 0.000 1.175 200 A CA 1.805 53.523 52.037 -0.531 0.000 0.627 200 A CB -0.745 17.532 19.000 -1.205 0.000 0.815 200 A HN 0.209 nan 8.150 nan 0.000 0.443 201 T N 0.530 114.883 114.554 -0.335 0.000 2.708 201 T HA -0.091 4.259 4.350 0.001 0.000 0.266 201 T C 1.814 176.523 174.700 0.015 0.000 1.037 201 T CA 1.497 63.609 62.100 0.021 0.000 1.146 201 T CB -0.405 68.509 68.868 0.076 0.000 0.865 201 T HN 0.361 nan 8.240 nan 0.000 0.435 202 L N 0.746 121.931 121.223 -0.064 0.000 2.079 202 L HA -0.133 4.208 4.340 0.001 0.000 0.210 202 L C 2.668 179.510 176.870 -0.046 0.000 1.081 202 L CA 1.411 56.213 54.840 -0.064 0.000 0.752 202 L CB -0.416 41.591 42.059 -0.086 0.000 0.896 202 L HN 0.221 nan 8.230 nan 0.000 0.433 203 K N -0.307 120.075 120.400 -0.030 0.000 2.103 203 K HA -0.203 4.117 4.320 0.001 0.000 0.204 203 K C 2.178 178.804 176.600 0.042 0.000 1.052 203 K CA 1.268 57.553 56.287 -0.003 0.000 0.945 203 K CB -0.100 32.400 32.500 0.000 0.000 0.722 203 K HN 0.103 nan 8.250 nan 0.000 0.443 204 F N 1.682 121.616 119.950 -0.028 0.000 2.146 204 F HA -0.131 4.396 4.527 0.001 0.000 0.298 204 F C 1.996 177.694 175.800 -0.169 0.000 1.096 204 F CA 1.846 59.831 58.000 -0.024 0.000 1.275 204 F CB -0.263 38.784 39.000 0.079 0.000 1.008 204 F HN 0.074 nan 8.300 nan 0.000 0.480 205 T N -2.455 112.013 114.554 -0.144 0.000 3.194 205 T HA 0.048 4.398 4.350 0.001 0.000 0.251 205 T C 0.640 175.199 174.700 -0.236 0.000 1.132 205 T CA 0.042 61.887 62.100 -0.425 0.000 1.028 205 T CB -0.293 68.311 68.868 -0.440 0.000 0.976 205 T HN 0.196 nan 8.240 nan 0.000 0.535 206 K N 0.449 120.751 120.400 -0.163 0.000 3.129 206 K HA -0.211 4.109 4.320 0.001 0.000 0.273 206 K C 1.243 177.802 176.600 -0.068 0.000 1.123 206 K CA 0.774 56.999 56.287 -0.103 0.000 0.800 206 K CB -2.371 30.073 32.500 -0.094 0.000 1.238 206 K HN 1.052 nan 8.250 nan 0.000 0.492 207 G N -1.387 107.374 108.800 -0.066 0.000 2.199 207 G HA2 -0.372 3.588 3.960 0.001 0.000 0.254 207 G HA3 -0.372 3.588 3.960 0.001 0.000 0.254 207 G C 1.011 175.892 174.900 -0.031 0.000 0.982 207 G CA 0.825 45.900 45.100 -0.043 0.000 0.632 207 G HN 0.863 nan 8.290 nan 0.000 0.529 208 A N 0.174 122.971 122.820 -0.039 0.000 2.016 208 A HA 0.566 4.886 4.320 0.001 0.000 0.217 208 A C 2.327 179.910 177.584 -0.002 0.000 1.162 208 A CA 2.028 54.060 52.037 -0.009 0.000 0.662 208 A CB -0.522 18.489 19.000 0.019 0.000 0.812 208 A HN 2.664 nan 8.150 nan 0.000 0.450 209 G N -1.419 107.360 108.800 -0.034 0.000 2.781 209 G HA2 0.103 4.063 3.960 0.001 0.000 0.683 209 G HA3 0.103 4.063 3.960 0.001 0.000 0.683 209 G C -0.075 174.842 174.900 0.028 0.000 1.390 209 G CA -0.284 44.807 45.100 -0.015 0.000 0.850 209 G HN 1.692 nan 8.290 nan 0.000 0.557 210 V N -1.254 118.688 119.914 0.046 0.000 2.614 210 V HA 0.453 4.573 4.120 0.001 0.000 0.291 210 V C 1.245 177.399 176.094 0.101 0.000 1.049 210 V CA 0.540 62.906 62.300 0.109 0.000 1.038 210 V CB 1.260 33.136 31.823 0.088 0.000 0.980 210 V HN 0.781 nan 8.190 nan 0.000 0.481 211 N N 2.454 121.236 118.700 0.137 0.000 2.415 211 N HA 0.251 4.992 4.740 0.001 0.000 0.176 211 N C -0.156 175.397 175.510 0.071 0.000 1.042 211 N CA 0.225 53.331 53.050 0.092 0.000 0.902 211 N CB 0.285 38.823 38.487 0.085 0.000 0.986 211 N HN 0.632 nan 8.380 nan 0.000 0.447 212 L N 0.865 122.132 121.223 0.073 0.000 2.505 212 L HA 0.493 4.834 4.340 0.001 0.000 0.266 212 L C -1.925 174.993 176.870 0.079 0.000 0.954 212 L CA -0.602 54.281 54.840 0.071 0.000 0.852 212 L CB 1.670 43.750 42.059 0.034 0.000 1.282 212 L HN -0.091 nan 8.230 nan 0.000 0.403 213 I N 6.000 126.650 120.570 0.133 0.000 2.389 213 I HA 0.363 4.533 4.170 0.001 0.000 0.288 213 I C -0.646 175.645 176.117 0.290 0.000 0.999 213 I CA -0.594 60.806 61.300 0.166 0.000 1.129 213 I CB 1.720 39.794 38.000 0.123 0.000 1.288 213 I HN 0.446 nan 8.210 nan 0.000 0.444 214 L N 5.560 126.920 121.223 0.228 0.000 2.328 214 L HA 0.300 4.641 4.340 0.001 0.000 0.280 214 L C -0.390 176.795 176.870 0.523 0.000 1.111 214 L CA -0.225 54.810 54.840 0.326 0.000 0.909 214 L CB 0.097 42.258 42.059 0.170 0.000 1.277 214 L HN 0.533 nan 8.230 nan 0.000 0.433 215 D N 2.438 123.185 120.400 0.578 0.000 2.317 215 D HA 0.220 4.860 4.640 0.001 0.000 0.234 215 D C 0.430 176.724 176.300 -0.010 0.000 1.112 215 D CA -0.559 53.698 54.000 0.429 0.000 0.840 215 D CB 1.361 42.512 40.800 0.585 0.000 1.078 215 D HN 0.585 nan 8.370 nan 0.000 0.486 216 C N 3.877 122.993 119.300 -0.306 0.000 3.115 216 C HA 0.464 4.924 4.460 0.001 0.000 0.277 216 C C 1.211 175.950 174.990 -0.418 0.000 1.460 216 C CA -0.583 58.039 59.018 -0.661 0.000 1.789 216 C CB -0.998 26.187 27.740 -0.925 0.000 2.674 216 C HN 0.534 nan 8.230 nan 0.000 0.582 217 I N 1.189 121.527 120.570 -0.388 0.000 3.196 217 I HA 0.386 4.556 4.170 0.001 0.000 0.248 217 I C 2.145 178.091 176.117 -0.285 0.000 1.105 217 I CA 1.977 62.975 61.300 -0.504 0.000 1.482 217 I CB -1.479 35.840 38.000 -1.135 0.000 1.400 217 I HN 0.522 nan 8.210 nan 0.000 0.464 218 G N 1.223 109.946 108.800 -0.127 0.000 2.866 218 G HA2 -0.308 3.653 3.960 0.001 0.000 0.274 218 G HA3 -0.308 3.653 3.960 0.001 0.000 0.274 218 G C 1.222 176.229 174.900 0.177 0.000 1.413 218 G CA 0.630 45.754 45.100 0.040 0.000 0.997 218 G HN 0.528 nan 8.290 nan 0.000 0.559 219 G N 0.667 109.538 108.800 0.118 0.000 2.469 219 G HA2 0.016 3.977 3.960 0.001 0.000 0.219 219 G HA3 0.016 3.977 3.960 0.001 0.000 0.219 219 G C 2.203 177.293 174.900 0.316 0.000 1.150 219 G CA 3.059 48.291 45.100 0.221 0.000 0.763 219 G HN 1.969 nan 8.290 nan 0.000 0.561 220 S N -1.618 114.203 115.700 0.201 0.000 2.522 220 S HA 0.137 4.607 4.470 0.001 0.000 0.227 220 S C 1.769 176.580 174.600 0.352 0.000 0.986 220 S CA 0.312 58.646 58.200 0.223 0.000 0.929 220 S CB -0.339 62.961 63.200 0.167 0.000 0.769 220 S HN 0.576 nan 8.310 nan 0.000 0.529 221 Y N 0.608 120.955 120.300 0.079 0.000 2.430 221 Y HA 0.180 4.730 4.550 0.001 0.000 0.248 221 Y C 2.072 178.081 175.900 0.181 0.000 1.108 221 Y CA -0.736 57.430 58.100 0.110 0.000 1.264 221 Y CB 0.089 38.553 38.460 0.008 0.000 1.172 221 Y HN 0.421 nan 8.280 nan 0.000 0.520 222 W N 1.684 123.200 121.300 0.360 0.000 2.318 222 W HA -0.218 4.442 4.660 0.001 0.000 0.313 222 W C 0.965 177.658 176.519 0.289 0.000 1.221 222 W CA 1.639 59.260 57.345 0.460 0.000 1.266 222 W CB -0.847 28.836 29.460 0.372 0.000 1.150 222 W HN 0.149 nan 8.180 nan 0.000 0.496 223 E N 1.047 120.726 120.200 -0.869 0.000 2.038 223 E HA -0.213 4.137 4.350 0.001 0.000 0.195 223 E C 2.219 178.566 176.600 -0.422 0.000 1.000 223 E CA 1.980 57.806 56.400 -0.957 0.000 0.803 223 E CB -0.358 28.670 29.700 -1.119 0.000 0.750 223 E HN 0.370 nan 8.360 nan 0.000 0.448 224 K N 0.491 120.650 120.400 -0.401 0.000 2.097 224 K HA -0.075 4.245 4.320 0.001 0.000 0.205 224 K C 1.953 178.367 176.600 -0.309 0.000 1.050 224 K CA 0.761 56.740 56.287 -0.514 0.000 0.938 224 K CB -0.039 31.884 32.500 -0.962 0.000 0.718 224 K HN 0.038 nan 8.250 nan 0.000 0.442 225 N N 0.760 119.440 118.700 -0.034 0.000 2.058 225 N HA -0.139 4.601 4.740 0.001 0.000 0.191 225 N C 1.925 177.196 175.510 -0.399 0.000 1.037 225 N CA 1.226 54.202 53.050 -0.123 0.000 0.848 225 N CB -0.417 37.883 38.487 -0.311 0.000 1.021 225 N HN -0.048 nan 8.380 nan 0.000 0.422 226 V N 2.241 121.929 119.914 -0.376 0.000 2.343 226 V HA -0.176 3.944 4.120 0.001 0.000 0.247 226 V C 2.043 178.074 176.094 -0.104 0.000 1.051 226 V CA 1.287 63.458 62.300 -0.215 0.000 1.036 226 V CB -0.552 31.336 31.823 0.108 0.000 0.654 226 V HN 0.293 nan 8.190 nan 0.000 0.451 227 N N 0.757 119.383 118.700 -0.124 0.000 2.069 227 N HA -0.177 4.564 4.740 0.001 0.000 0.191 227 N C 1.826 177.278 175.510 -0.096 0.000 1.031 227 N CA 2.128 55.114 53.050 -0.108 0.000 0.852 227 N CB -0.494 37.888 38.487 -0.176 0.000 1.018 227 N HN 0.751 nan 8.380 nan 0.000 0.423 228 C N 0.044 119.269 119.300 -0.125 0.000 2.626 228 C HA 0.409 4.870 4.460 0.001 0.000 0.266 228 C C 0.986 175.947 174.990 -0.048 0.000 1.317 228 C CA -1.218 57.751 59.018 -0.081 0.000 1.716 228 C CB -1.654 26.045 27.740 -0.068 0.000 1.819 228 C HN 0.128 nan 8.230 nan 0.000 0.578 229 L N 2.244 123.424 121.223 -0.072 0.000 2.417 229 L HA 0.616 4.956 4.340 0.001 0.000 0.268 229 L C 0.644 177.512 176.870 -0.004 0.000 1.158 229 L CA 0.339 55.148 54.840 -0.052 0.000 0.819 229 L CB 0.469 42.468 42.059 -0.099 0.000 1.112 229 L HN 0.429 nan 8.230 nan 0.000 0.458 230 A N 4.750 127.580 122.820 0.016 0.000 2.249 230 A HA 0.500 4.821 4.320 0.001 0.000 0.281 230 A C -0.230 177.362 177.584 0.013 0.000 1.127 230 A CA -0.662 51.389 52.037 0.023 0.000 0.833 230 A CB 0.029 19.058 19.000 0.048 0.000 1.140 230 A HN 0.745 nan 8.150 nan 0.000 0.502 231 L N 0.322 121.542 121.223 -0.005 0.000 2.461 231 L HA 0.128 4.469 4.340 0.001 0.000 0.272 231 L C 0.013 176.880 176.870 -0.005 0.000 1.197 231 L CA 0.235 55.057 54.840 -0.029 0.000 0.836 231 L CB 0.038 42.063 42.059 -0.056 0.000 1.105 231 L HN 0.771 nan 8.230 nan 0.000 0.477 232 D N 1.439 121.835 120.400 -0.006 0.000 2.751 232 D HA -0.141 4.500 4.640 0.001 0.000 0.233 232 D C 0.471 176.791 176.300 0.035 0.000 1.149 232 D CA 1.097 55.104 54.000 0.012 0.000 0.682 232 D CB -0.943 39.860 40.800 0.005 0.000 1.068 232 D HN 0.820 nan 8.370 nan 0.000 0.429 233 G N -0.136 108.693 108.800 0.049 0.000 2.483 233 G HA2 0.384 4.344 3.960 0.001 0.000 0.248 233 G HA3 0.384 4.344 3.960 0.001 0.000 0.248 233 G C 0.177 175.141 174.900 0.107 0.000 1.248 233 G CA -0.535 44.607 45.100 0.070 0.000 0.838 233 G HN 0.037 nan 8.290 nan 0.000 0.566 234 R N 0.304 120.873 120.500 0.115 0.000 2.294 234 R HA 0.321 4.662 4.340 0.001 0.000 0.319 234 R C -1.127 175.327 176.300 0.256 0.000 0.984 234 R CA -0.593 55.599 56.100 0.152 0.000 0.861 234 R CB 1.402 31.760 30.300 0.096 0.000 1.104 234 R HN 0.564 nan 8.270 nan 0.000 0.451 235 W N 5.435 126.778 121.300 0.071 0.000 2.338 235 W HA 0.385 5.046 4.660 0.001 0.000 0.315 235 W C -1.332 175.248 176.519 0.102 0.000 1.005 235 W CA -1.234 56.174 57.345 0.104 0.000 1.380 235 W CB 1.080 30.613 29.460 0.121 0.000 1.235 235 W HN 0.227 nan 8.180 nan 0.000 0.409 236 V N 8.228 128.382 119.914 0.401 0.000 2.368 236 V HA 0.163 4.284 4.120 0.001 0.000 0.266 236 V C -0.194 176.054 176.094 0.257 0.000 1.045 236 V CA -0.667 61.767 62.300 0.224 0.000 0.899 236 V CB 0.807 32.728 31.823 0.162 0.000 1.006 236 V HN 0.312 nan 8.190 nan 0.000 0.470 237 L N 7.760 129.032 121.223 0.082 0.000 2.272 237 L HA 0.513 4.854 4.340 0.001 0.000 0.289 237 L C -0.243 176.720 176.870 0.155 0.000 1.032 237 L CA -0.032 54.830 54.840 0.035 0.000 0.810 237 L CB 0.864 42.802 42.059 -0.202 0.000 1.205 237 L HN 0.713 nan 8.230 nan 0.000 0.422 238 Y N 3.191 123.478 120.300 -0.021 0.000 2.888 238 Y HA 0.669 5.219 4.550 0.001 0.000 0.260 238 Y C 0.506 176.399 175.900 -0.012 0.000 1.113 238 Y CA -0.112 57.980 58.100 -0.012 0.000 1.237 238 Y CB -0.169 38.300 38.460 0.014 0.000 1.307 238 Y HN 0.419 nan 8.280 nan 0.000 0.580 239 G N 0.699 109.283 108.800 -0.360 0.000 2.604 239 G HA2 0.218 4.178 3.960 0.001 0.000 0.202 239 G HA3 0.218 4.178 3.960 0.001 0.000 0.202 239 G C 0.444 175.214 174.900 -0.216 0.000 1.212 239 G CA 0.218 45.100 45.100 -0.364 0.000 0.627 239 G HN 0.331 nan 8.290 nan 0.000 0.850 240 L N 0.546 121.645 121.223 -0.206 0.000 4.040 240 L HA -0.220 4.120 4.340 0.001 0.000 0.410 240 L C 1.986 178.766 176.870 -0.150 0.000 1.187 240 L CA 0.146 54.894 54.840 -0.153 0.000 0.956 240 L CB -1.729 40.258 42.059 -0.120 0.000 2.022 240 L HN 0.319 nan 8.230 nan 0.000 0.897 241 M N -0.387 119.097 119.600 -0.193 0.000 2.296 241 M HA -0.038 4.443 4.480 0.001 0.000 0.265 241 M C 1.756 177.956 176.300 -0.167 0.000 1.064 241 M CA 2.121 57.318 55.300 -0.172 0.000 1.109 241 M CB -0.155 32.326 32.600 -0.199 0.000 1.396 241 M HN 0.521 nan 8.290 nan 0.000 0.430 242 G N -0.233 108.444 108.800 -0.206 0.000 3.707 242 G HA2 0.467 4.427 3.960 0.001 0.000 0.286 242 G HA3 0.467 4.427 3.960 0.001 0.000 0.286 242 G C 0.542 175.401 174.900 -0.067 0.000 1.112 242 G CA 0.337 45.338 45.100 -0.164 0.000 0.861 242 G HN 0.572 nan 8.290 nan 0.000 0.534 243 G N -0.985 107.779 108.800 -0.060 0.000 1.781 243 G HA2 0.429 4.390 3.960 0.001 0.000 0.082 243 G HA3 0.429 4.390 3.960 0.001 0.000 0.082 243 G C 0.691 175.569 174.900 -0.037 0.000 0.919 243 G CA 0.911 45.997 45.100 -0.023 0.000 1.202 243 G HN 1.564 nan 8.290 nan 0.000 0.393 244 G N -0.447 108.338 108.800 -0.025 0.000 2.624 244 G HA2 0.014 3.975 3.960 0.001 0.000 0.190 244 G HA3 0.014 3.975 3.960 0.001 0.000 0.190 244 G C -0.369 174.504 174.900 -0.046 0.000 1.008 244 G CA 0.831 45.902 45.100 -0.048 0.000 0.731 244 G HN 0.972 nan 8.290 nan 0.000 0.478 245 D N 1.042 121.430 120.400 -0.020 0.000 2.175 245 D HA 0.675 5.315 4.640 0.001 0.000 0.248 245 D C 0.213 176.495 176.300 -0.029 0.000 1.047 245 D CA -0.091 53.890 54.000 -0.031 0.000 0.883 245 D CB 1.517 42.311 40.800 -0.010 0.000 1.180 245 D HN 0.108 nan 8.370 nan 0.000 0.438 246 I N 1.950 122.444 120.570 -0.126 0.000 2.569 246 I HA 0.367 4.538 4.170 0.001 0.000 0.296 246 I C -0.395 175.602 176.117 -0.201 0.000 1.028 246 I CA -0.793 60.328 61.300 -0.298 0.000 1.082 246 I CB 1.636 39.316 38.000 -0.533 0.000 1.264 246 I HN 0.494 nan 8.210 nan 0.000 0.429 247 N N 3.648 122.283 118.700 -0.108 0.000 2.839 247 N HA 0.558 5.298 4.740 0.001 0.000 0.230 247 N C -0.396 175.245 175.510 0.218 0.000 1.388 247 N CA -0.562 52.516 53.050 0.046 0.000 0.747 247 N CB 2.119 40.675 38.487 0.115 0.000 1.411 247 N HN 0.848 nan 8.380 nan 0.000 0.556 248 G N 1.794 110.631 108.800 0.062 0.000 2.343 248 G HA2 0.168 4.128 3.960 0.001 0.000 0.289 248 G HA3 0.168 4.128 3.960 0.001 0.000 0.289 248 G C -3.139 171.805 174.900 0.073 0.000 1.295 248 G CA -0.733 44.512 45.100 0.242 0.000 0.869 248 G HN 0.181 nan 8.290 nan 0.000 0.522 249 P HA 0.278 nan 4.420 nan 0.000 0.225 249 P C 0.986 178.427 177.300 0.236 0.000 1.813 249 P CA -0.383 62.812 63.100 0.159 0.000 1.013 249 P CB 0.701 32.497 31.700 0.159 0.000 1.961 250 L N 1.473 122.720 121.223 0.040 0.000 2.005 250 L HA -0.075 4.265 4.340 0.001 0.000 0.207 250 L C 1.907 178.995 176.870 0.363 0.000 1.072 250 L CA 1.948 56.881 54.840 0.154 0.000 0.744 250 L CB -1.125 40.847 42.059 -0.144 0.000 0.895 250 L HN -0.059 nan 8.230 nan 0.000 0.433 251 F N 0.095 120.058 119.950 0.020 0.000 2.126 251 F HA -0.184 4.343 4.527 0.001 0.000 0.299 251 F C 2.735 178.586 175.800 0.085 0.000 1.096 251 F CA 1.320 59.348 58.000 0.046 0.000 1.255 251 F CB -1.469 37.536 39.000 0.010 0.000 0.997 251 F HN 0.104 nan 8.300 nan 0.000 0.479 252 S N -0.040 115.828 115.700 0.281 0.000 2.353 252 S HA -0.184 4.286 4.470 0.001 0.000 0.222 252 S C 2.083 176.803 174.600 0.202 0.000 1.035 252 S CA 1.240 59.555 58.200 0.193 0.000 1.025 252 S CB -0.214 63.065 63.200 0.133 0.000 0.902 252 S HN 0.314 nan 8.310 nan 0.000 0.440 253 K N 0.621 121.157 120.400 0.228 0.000 2.057 253 K HA 0.022 4.342 4.320 0.001 0.000 0.206 253 K C 2.146 178.912 176.600 0.276 0.000 1.050 253 K CA 0.731 57.161 56.287 0.238 0.000 0.935 253 K CB -0.605 32.054 32.500 0.265 0.000 0.715 253 K HN 0.227 nan 8.250 nan 0.000 0.439 254 L N 1.379 122.763 121.223 0.269 0.000 2.093 254 L HA -0.117 4.223 4.340 0.001 0.000 0.208 254 L C 2.177 179.143 176.870 0.161 0.000 1.085 254 L CA 1.100 56.079 54.840 0.232 0.000 0.755 254 L CB -0.401 41.792 42.059 0.223 0.000 0.904 254 L HN 0.036 nan 8.230 nan 0.000 0.435 255 L N -1.728 119.582 121.223 0.145 0.000 2.141 255 L HA -0.151 4.190 4.340 0.001 0.000 0.209 255 L C 2.185 179.139 176.870 0.141 0.000 1.094 255 L CA 1.459 56.362 54.840 0.106 0.000 0.763 255 L CB -0.694 41.422 42.059 0.095 0.000 0.908 255 L HN 0.328 nan 8.230 nan 0.000 0.437 256 F N 0.182 120.165 119.950 0.055 0.000 2.234 256 F HA -0.148 4.380 4.527 0.001 0.000 0.299 256 F C 2.050 177.873 175.800 0.038 0.000 1.087 256 F CA 1.421 59.447 58.000 0.045 0.000 1.340 256 F CB -0.082 38.947 39.000 0.048 0.000 1.031 256 F HN -0.012 nan 8.300 nan 0.000 0.500 257 K N 0.556 120.995 120.400 0.065 0.000 2.426 257 K HA 0.098 4.418 4.320 0.001 0.000 0.193 257 K C 0.166 176.747 176.600 -0.031 0.000 1.028 257 K CA 0.188 56.460 56.287 -0.024 0.000 1.047 257 K CB -0.045 32.506 32.500 0.084 0.000 0.821 257 K HN 0.305 nan 8.250 nan 0.000 0.513 258 R N 0.042 120.536 120.500 -0.010 0.000 3.423 258 R HA -0.117 4.223 4.340 0.001 0.000 0.271 258 R C 0.449 176.769 176.300 0.033 0.000 1.093 258 R CA 0.613 56.712 56.100 -0.002 0.000 0.730 258 R CB -2.620 27.661 30.300 -0.031 0.000 1.190 258 R HN 0.310 nan 8.270 nan 0.000 0.437 259 G N 0.171 109.015 108.800 0.073 0.000 2.572 259 G HA2 0.401 4.361 3.960 0.001 0.000 0.261 259 G HA3 0.401 4.361 3.960 0.001 0.000 0.261 259 G C -0.328 174.636 174.900 0.108 0.000 1.197 259 G CA -0.239 44.934 45.100 0.122 0.000 0.870 259 G HN 0.120 nan 8.290 nan 0.000 0.548 260 S N -0.216 115.572 115.700 0.146 0.000 2.659 260 S HA 0.274 4.745 4.470 0.001 0.000 0.312 260 S C -0.772 173.920 174.600 0.154 0.000 1.114 260 S CA -0.444 57.819 58.200 0.105 0.000 1.063 260 S CB 1.498 64.743 63.200 0.075 0.000 0.996 260 S HN 0.514 nan 8.310 nan 0.000 0.478 261 L N 5.725 126.984 121.223 0.061 0.000 2.315 261 L HA 0.471 4.811 4.340 0.001 0.000 0.278 261 L C -0.977 175.850 176.870 -0.071 0.000 1.088 261 L CA -0.108 54.699 54.840 -0.056 0.000 0.899 261 L CB -0.167 41.761 42.059 -0.218 0.000 1.277 261 L HN 0.527 nan 8.230 nan 0.000 0.431 262 I N 3.761 124.322 120.570 -0.015 0.000 2.304 262 I HA 0.236 4.406 4.170 0.001 0.000 0.291 262 I C 0.705 176.810 176.117 -0.020 0.000 1.018 262 I CA -0.211 61.084 61.300 -0.009 0.000 1.260 262 I CB 1.043 39.059 38.000 0.028 0.000 1.390 262 I HN 0.528 nan 8.210 nan 0.000 0.475 263 T N 2.518 117.050 114.554 -0.036 0.000 2.922 263 T HA 0.542 4.893 4.350 0.001 0.000 0.285 263 T C 0.003 174.704 174.700 0.001 0.000 1.005 263 T CA -0.656 61.430 62.100 -0.024 0.000 1.061 263 T CB 2.104 70.940 68.868 -0.052 0.000 1.007 263 T HN 0.566 nan 8.240 nan 0.000 0.502 264 S N 1.756 117.476 115.700 0.034 0.000 2.549 264 S HA 0.730 5.201 4.470 0.001 0.000 0.280 264 S C -1.483 173.146 174.600 0.047 0.000 1.109 264 S CA -0.925 57.294 58.200 0.031 0.000 0.905 264 S CB 0.748 63.969 63.200 0.037 0.000 1.081 264 S HN 0.780 nan 8.310 nan 0.000 0.477 265 L N 4.199 125.428 121.223 0.009 0.000 2.455 265 L HA 0.520 4.861 4.340 0.001 0.000 0.264 265 L C -0.225 176.653 176.870 0.014 0.000 0.968 265 L CA -0.725 54.138 54.840 0.038 0.000 0.827 265 L CB 2.045 44.116 42.059 0.019 0.000 1.317 265 L HN 0.691 nan 8.230 nan 0.000 0.407 266 L N 2.321 123.588 121.223 0.073 0.000 2.349 266 L HA 0.235 4.575 4.340 0.001 0.000 0.200 266 L C 2.330 179.243 176.870 0.072 0.000 1.064 266 L CA 1.278 56.166 54.840 0.081 0.000 0.821 266 L CB -0.399 41.724 42.059 0.107 0.000 1.027 266 L HN 0.712 nan 8.230 nan 0.000 0.476 267 R N -0.710 119.844 120.500 0.089 0.000 2.120 267 R HA -0.072 4.268 4.340 0.001 0.000 0.234 267 R C 1.423 177.767 176.300 0.073 0.000 1.123 267 R CA 1.712 57.855 56.100 0.071 0.000 0.975 267 R CB -0.181 30.150 30.300 0.052 0.000 0.866 267 R HN 0.379 nan 8.270 nan 0.000 0.446 268 S N 0.491 116.237 115.700 0.076 0.000 2.631 268 S HA 0.169 4.639 4.470 0.001 0.000 0.217 268 S C 0.013 174.610 174.600 -0.006 0.000 0.958 268 S CA -0.213 58.014 58.200 0.046 0.000 0.920 268 S CB 0.026 63.250 63.200 0.040 0.000 0.776 268 S HN 0.204 nan 8.310 nan 0.000 0.517 269 R N 2.776 123.263 120.500 -0.022 0.000 2.577 269 R HA 0.259 4.599 4.340 0.001 0.000 0.269 269 R C -0.048 176.265 176.300 0.022 0.000 1.084 269 R CA -0.360 55.704 56.100 -0.060 0.000 1.163 269 R CB 0.182 30.410 30.300 -0.119 0.000 1.100 269 R HN 0.304 nan 8.270 nan 0.000 0.547 270 D N -0.074 120.350 120.400 0.041 0.000 2.423 270 D HA 0.035 4.675 4.640 0.001 0.000 0.255 270 D C 0.553 176.915 176.300 0.103 0.000 1.174 270 D CA -0.560 53.478 54.000 0.065 0.000 1.008 270 D CB 0.434 41.267 40.800 0.055 0.000 1.101 270 D HN 0.194 nan 8.370 nan 0.000 0.516 271 N N 0.044 118.791 118.700 0.079 0.000 2.166 271 N HA -0.139 4.602 4.740 0.001 0.000 0.186 271 N C 1.428 176.993 175.510 0.092 0.000 1.019 271 N CA 0.934 54.030 53.050 0.077 0.000 0.856 271 N CB -0.007 38.511 38.487 0.052 0.000 0.993 271 N HN 0.466 nan 8.380 nan 0.000 0.426 272 K N 0.274 120.733 120.400 0.098 0.000 1.991 272 K HA -0.193 4.127 4.320 0.001 0.000 0.212 272 K C 2.042 178.715 176.600 0.122 0.000 1.049 272 K CA 1.282 57.627 56.287 0.097 0.000 0.932 272 K CB -0.495 32.062 32.500 0.095 0.000 0.717 272 K HN 0.188 nan 8.250 nan 0.000 0.441 273 Y N 2.139 122.463 120.300 0.041 0.000 2.207 273 Y HA -0.256 4.294 4.550 0.001 0.000 0.287 273 Y C 1.944 177.879 175.900 0.058 0.000 1.156 273 Y CA 1.651 59.780 58.100 0.049 0.000 1.182 273 Y CB 0.153 38.638 38.460 0.042 0.000 0.979 273 Y HN -0.000 nan 8.280 nan 0.000 0.521 274 K N -0.521 120.008 120.400 0.215 0.000 2.031 274 K HA -0.172 4.148 4.320 0.001 0.000 0.205 274 K C 2.181 178.819 176.600 0.062 0.000 1.049 274 K CA 1.487 57.861 56.287 0.144 0.000 0.939 274 K CB -0.205 32.375 32.500 0.133 0.000 0.717 274 K HN 0.354 nan 8.250 nan 0.000 0.438 275 Q N 0.386 120.220 119.800 0.057 0.000 2.084 275 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 275 Q C 2.154 178.173 176.000 0.032 0.000 0.978 275 Q CA 1.275 57.107 55.803 0.047 0.000 0.844 275 Q CB 0.024 28.792 28.738 0.050 0.000 0.898 275 Q HN 0.252 nan 8.270 nan 0.000 0.426 276 M N 0.358 119.958 119.600 0.001 0.000 2.108 276 M HA -0.188 4.292 4.480 0.001 0.000 0.261 276 M C 1.923 178.215 176.300 -0.015 0.000 1.066 276 M CA 1.426 56.711 55.300 -0.026 0.000 1.107 276 M CB -0.363 32.184 32.600 -0.088 0.000 1.356 276 M HN 0.359 nan 8.290 nan 0.000 0.406 277 L N 0.316 121.509 121.223 -0.050 0.000 2.056 277 L HA -0.096 4.244 4.340 0.001 0.000 0.207 277 L C 2.224 179.174 176.870 0.132 0.000 1.078 277 L CA 1.400 56.276 54.840 0.059 0.000 0.749 277 L CB -0.841 41.232 42.059 0.023 0.000 0.901 277 L HN 0.143 nan 8.230 nan 0.000 0.433 278 V N 0.281 120.245 119.914 0.082 0.000 2.427 278 V HA -0.237 3.884 4.120 0.001 0.000 0.248 278 V C 2.296 178.459 176.094 0.115 0.000 1.051 278 V CA 1.755 64.114 62.300 0.098 0.000 1.048 278 V CB -0.918 30.946 31.823 0.069 0.000 0.666 278 V HN 0.507 nan 8.190 nan 0.000 0.456 279 N N 0.594 119.344 118.700 0.083 0.000 2.244 279 N HA -0.054 4.686 4.740 0.001 0.000 0.183 279 N C 1.864 177.404 175.510 0.050 0.000 1.016 279 N CA 1.524 54.613 53.050 0.064 0.000 0.866 279 N CB -0.405 38.113 38.487 0.052 0.000 0.980 279 N HN 0.491 nan 8.380 nan 0.000 0.430 280 A N 0.494 123.362 122.820 0.080 0.000 1.873 280 A HA -0.073 4.248 4.320 0.001 0.000 0.215 280 A C 2.094 179.611 177.584 -0.111 0.000 1.186 280 A CA 0.760 52.846 52.037 0.082 0.000 0.616 280 A CB -0.938 18.234 19.000 0.287 0.000 0.823 280 A HN 0.243 nan 8.150 nan 0.000 0.442 281 F N 2.057 121.789 119.950 -0.364 0.000 2.134 281 F HA -0.197 4.330 4.527 0.001 0.000 0.299 281 F C 2.735 178.367 175.800 -0.280 0.000 1.097 281 F CA 2.406 60.041 58.000 -0.610 0.000 1.264 281 F CB -0.504 38.241 39.000 -0.424 0.000 1.001 281 F HN 0.349 nan 8.300 nan 0.000 0.479 282 T N -2.644 111.887 114.554 -0.040 0.000 2.915 282 T HA -0.151 4.200 4.350 0.001 0.000 0.269 282 T C 1.757 176.384 174.700 -0.122 0.000 1.071 282 T CA 1.528 63.593 62.100 -0.058 0.000 1.132 282 T CB -0.461 68.434 68.868 0.045 0.000 0.878 282 T HN 0.435 nan 8.240 nan 0.000 0.479 283 E N 1.104 121.234 120.200 -0.116 0.000 2.042 283 E HA -0.030 4.320 4.350 0.001 0.000 0.189 283 E C 2.511 179.033 176.600 -0.130 0.000 0.974 283 E CA 0.884 57.227 56.400 -0.095 0.000 0.806 283 E CB -0.027 29.644 29.700 -0.048 0.000 0.769 283 E HN 0.627 nan 8.360 nan 0.000 0.451 284 Q N -0.474 119.204 119.800 -0.203 0.000 2.398 284 Q HA 0.039 4.380 4.340 0.001 0.000 0.204 284 Q C 1.539 177.384 176.000 -0.259 0.000 0.932 284 Q CA 0.422 56.114 55.803 -0.185 0.000 0.916 284 Q CB 0.730 29.377 28.738 -0.153 0.000 1.024 284 Q HN 0.234 nan 8.270 nan 0.000 0.504 285 I N -1.113 119.160 120.570 -0.495 0.000 3.739 285 I HA -0.064 4.106 4.170 0.001 0.000 0.272 285 I C 1.792 177.653 176.117 -0.427 0.000 1.167 285 I CA 0.225 61.177 61.300 -0.580 0.000 1.386 285 I CB -1.031 36.273 38.000 -1.160 0.000 1.490 285 I HN 0.137 nan 8.210 nan 0.000 0.452 286 L N 3.172 124.066 121.223 -0.549 0.000 2.051 286 L HA -0.111 4.230 4.340 0.001 0.000 0.214 286 L C -0.703 176.161 176.870 -0.009 0.000 1.076 286 L CA 2.613 57.352 54.840 -0.169 0.000 0.758 286 L CB -1.768 40.205 42.059 -0.143 0.000 0.890 286 L HN 0.080 nan 8.230 nan 0.000 0.433 287 P HA -0.119 nan 4.420 nan 0.000 0.222 287 P C 0.728 177.894 177.300 -0.222 0.000 1.147 287 P CA 1.485 64.490 63.100 -0.158 0.000 0.790 287 P CB -0.165 31.390 31.700 -0.243 0.000 0.780 288 H N -3.226 115.753 119.070 -0.152 0.000 2.547 288 H HA 0.166 4.723 4.556 0.001 0.000 0.266 288 H C 1.151 176.323 175.328 -0.259 0.000 0.988 288 H CA 0.292 56.224 56.048 -0.194 0.000 1.147 288 H CB -0.870 28.752 29.762 -0.233 0.000 1.365 288 H HN 0.141 nan 8.280 nan 0.000 0.589 289 F N 0.164 120.048 119.950 -0.109 0.000 2.456 289 F HA -0.058 4.470 4.527 0.001 0.000 0.298 289 F C 1.390 177.131 175.800 -0.099 0.000 1.104 289 F CA 0.785 58.699 58.000 -0.143 0.000 1.435 289 F CB 0.459 39.338 39.000 -0.202 0.000 1.078 289 F HN 0.093 nan 8.300 nan 0.000 0.546 290 S N -1.884 113.850 115.700 0.057 0.000 2.901 290 S HA 0.135 4.605 4.470 0.001 0.000 0.248 290 S C 0.855 175.432 174.600 -0.039 0.000 1.021 290 S CA 0.027 58.233 58.200 0.010 0.000 1.090 290 S CB -0.894 62.308 63.200 0.003 0.000 1.039 290 S HN 0.212 nan 8.310 nan 0.000 0.514 291 T N 0.430 114.950 114.554 -0.056 0.000 2.634 291 T HA 0.197 4.547 4.350 0.001 0.000 0.243 291 T C 1.194 175.871 174.700 -0.038 0.000 1.121 291 T CA 1.650 63.705 62.100 -0.074 0.000 1.315 291 T CB -0.317 68.507 68.868 -0.074 0.000 0.944 291 T HN 0.391 nan 8.240 nan 0.000 0.402 292 E N -0.382 119.807 120.200 -0.019 0.000 3.151 292 E HA 0.361 4.712 4.350 0.001 0.000 0.246 292 E C 1.052 177.652 176.600 0.000 0.000 1.150 292 E CA 0.781 57.175 56.400 -0.010 0.000 1.806 292 E CB 0.446 30.140 29.700 -0.011 0.000 2.295 292 E HN 0.627 nan 8.360 nan 0.000 1.000 293 G N -0.383 108.420 108.800 0.005 0.000 4.302 293 G HA2 0.024 3.984 3.960 0.001 0.000 0.137 293 G HA3 0.024 3.984 3.960 0.001 0.000 0.137 293 G C -1.564 173.344 174.900 0.013 0.000 1.147 293 G CA 0.327 45.433 45.100 0.010 0.000 1.041 293 G HN 0.097 nan 8.290 nan 0.000 0.344 294 P HA -0.141 nan 4.420 nan 0.000 0.217 294 P C 1.361 178.670 177.300 0.015 0.000 1.162 294 P CA 2.041 65.149 63.100 0.014 0.000 0.901 294 P CB -0.029 31.678 31.700 0.012 0.000 0.793 295 Q N -2.258 117.554 119.800 0.020 0.000 2.319 295 Q HA 0.119 4.460 4.340 0.001 0.000 0.209 295 Q C 0.881 176.891 176.000 0.018 0.000 0.884 295 Q CA -0.065 55.751 55.803 0.021 0.000 0.938 295 Q CB -0.120 28.641 28.738 0.037 0.000 1.098 295 Q HN 0.154 nan 8.270 nan 0.000 0.517 296 R N 1.156 121.665 120.500 0.016 0.000 2.640 296 R HA 0.087 4.428 4.340 0.001 0.000 0.270 296 R C -0.729 175.540 176.300 -0.052 0.000 1.024 296 R CA 0.072 56.167 56.100 -0.009 0.000 1.085 296 R CB 0.290 30.589 30.300 -0.002 0.000 0.963 296 R HN 0.177 nan 8.270 nan 0.000 0.426 297 L N 5.663 126.776 121.223 -0.183 0.000 2.350 297 L HA 0.318 4.658 4.340 0.001 0.000 0.275 297 L C -0.376 176.381 176.870 -0.188 0.000 1.099 297 L CA -0.491 54.153 54.840 -0.327 0.000 0.808 297 L CB 0.970 42.428 42.059 -1.002 0.000 1.149 297 L HN 0.488 nan 8.230 nan 0.000 0.442 298 L N 5.014 126.270 121.223 0.055 0.000 2.343 298 L HA 0.446 4.786 4.340 0.001 0.000 0.278 298 L C -2.285 174.819 176.870 0.391 0.000 0.996 298 L CA -1.919 53.038 54.840 0.195 0.000 0.831 298 L CB 1.776 43.934 42.059 0.164 0.000 1.232 298 L HN 0.353 nan 8.230 nan 0.000 0.413 299 P HA 0.100 nan 4.420 nan 0.000 0.276 299 P C -0.500 176.986 177.300 0.309 0.000 1.253 299 P CA -0.184 63.171 63.100 0.425 0.000 0.766 299 P CB 1.321 33.140 31.700 0.198 0.000 0.845 300 V N 5.870 125.987 119.914 0.339 0.000 2.385 300 V HA 0.215 4.335 4.120 0.001 0.000 0.269 300 V C 0.645 176.831 176.094 0.153 0.000 1.043 300 V CA -0.288 62.136 62.300 0.206 0.000 0.906 300 V CB 0.401 32.329 31.823 0.175 0.000 0.995 300 V HN 0.380 nan 8.190 nan 0.000 0.467 301 L N 3.851 125.137 121.223 0.106 0.000 2.322 301 L HA 0.486 4.826 4.340 0.001 0.000 0.281 301 L C 0.864 177.763 176.870 0.049 0.000 1.014 301 L CA -0.383 54.498 54.840 0.069 0.000 0.815 301 L CB 1.850 43.933 42.059 0.040 0.000 1.247 301 L HN 0.565 nan 8.230 nan 0.000 0.421 302 D N 1.696 122.124 120.400 0.047 0.000 2.290 302 D HA 0.108 4.749 4.640 0.001 0.000 0.224 302 D C 0.447 176.724 176.300 -0.038 0.000 0.967 302 D CA 0.981 55.009 54.000 0.045 0.000 0.893 302 D CB 0.661 41.534 40.800 0.122 0.000 1.037 302 D HN 0.406 nan 8.370 nan 0.000 0.477 303 R N -0.693 119.739 120.500 -0.114 0.000 2.764 303 R HA 0.595 4.936 4.340 0.001 0.000 0.270 303 R C -1.207 174.914 176.300 -0.298 0.000 1.014 303 R CA -0.801 55.119 56.100 -0.300 0.000 0.904 303 R CB 2.076 32.018 30.300 -0.597 0.000 1.236 303 R HN -0.006 nan 8.270 nan 0.000 0.466 304 I N 1.790 122.127 120.570 -0.389 0.000 2.447 304 I HA 0.375 4.545 4.170 0.001 0.000 0.287 304 I C -1.168 174.728 176.117 -0.367 0.000 1.023 304 I CA -0.655 60.488 61.300 -0.261 0.000 1.083 304 I CB 1.452 39.372 38.000 -0.133 0.000 1.245 304 I HN 0.426 nan 8.210 nan 0.000 0.434 305 Y N 6.499 126.772 120.300 -0.044 0.000 2.528 305 Y HA 0.513 5.063 4.550 0.000 0.000 0.335 305 Y C -2.188 173.704 175.900 -0.012 0.000 1.093 305 Y CA -2.286 55.794 58.100 -0.033 0.000 1.134 305 Y CB 1.649 40.092 38.460 -0.029 0.000 1.253 305 Y HN 0.332 nan 8.280 nan 0.000 0.478 306 P HA 0.074 nan 4.420 nan 0.000 0.276 306 P C 0.480 177.840 177.300 0.099 0.000 1.252 306 P CA -0.269 62.893 63.100 0.103 0.000 0.802 306 P CB 1.552 33.298 31.700 0.077 0.000 1.035 307 V N 0.791 120.745 119.914 0.066 0.000 2.490 307 V HA -0.213 3.907 4.120 0.001 0.000 0.250 307 V C 2.507 178.630 176.094 0.048 0.000 1.061 307 V CA 2.799 65.132 62.300 0.054 0.000 1.064 307 V CB -2.070 29.776 31.823 0.038 0.000 0.670 307 V HN 0.685 nan 8.190 nan 0.000 0.461 308 T N -0.622 113.961 114.554 0.050 0.000 2.803 308 T HA -0.227 4.123 4.350 0.001 0.000 0.269 308 T C 1.189 175.912 174.700 0.039 0.000 1.052 308 T CA 1.460 63.589 62.100 0.048 0.000 1.136 308 T CB -0.347 68.550 68.868 0.048 0.000 0.864 308 T HN 0.632 nan 8.240 nan 0.000 0.467 309 E N 0.247 120.469 120.200 0.036 0.000 2.411 309 E HA 0.317 4.668 4.350 0.001 0.000 0.204 309 E C 1.113 177.660 176.600 -0.088 0.000 1.059 309 E CA -0.382 56.008 56.400 -0.016 0.000 1.112 309 E CB 0.027 29.739 29.700 0.020 0.000 1.168 309 E HN 0.319 nan 8.360 nan 0.000 0.445 310 I N 1.221 121.777 120.570 -0.024 0.000 2.264 310 I HA -0.339 3.831 4.170 0.001 0.000 0.248 310 I C 2.300 178.393 176.117 -0.039 0.000 1.111 310 I CA 1.835 63.132 61.300 -0.005 0.000 1.382 310 I CB -0.017 37.991 38.000 0.014 0.000 1.060 310 I HN 0.169 nan 8.210 nan 0.000 0.418 311 Q N 0.004 119.765 119.800 -0.065 0.000 2.050 311 Q HA -0.296 4.044 4.340 0.001 0.000 0.202 311 Q C 2.166 178.126 176.000 -0.066 0.000 0.980 311 Q CA 2.085 57.845 55.803 -0.072 0.000 0.840 311 Q CB -0.181 28.537 28.738 -0.034 0.000 0.898 311 Q HN 0.512 nan 8.270 nan 0.000 0.424 312 E N -0.391 119.734 120.200 -0.124 0.000 2.268 312 E HA -0.084 4.267 4.350 0.001 0.000 0.195 312 E C 1.473 177.878 176.600 -0.326 0.000 0.995 312 E CA 1.004 57.296 56.400 -0.181 0.000 0.836 312 E CB -0.129 29.449 29.700 -0.202 0.000 0.763 312 E HN 0.477 nan 8.360 nan 0.000 0.491 313 A N -0.145 122.424 122.820 -0.419 0.000 1.873 313 A HA -0.177 4.143 4.320 0.001 0.000 0.215 313 A C 1.957 179.542 177.584 0.003 0.000 1.186 313 A CA 1.540 53.341 52.037 -0.392 0.000 0.616 313 A CB -0.781 18.092 19.000 -0.212 0.000 0.823 313 A HN 0.394 nan 8.150 nan 0.000 0.442 314 H N -0.150 118.876 119.070 -0.074 0.000 2.387 314 H HA -0.088 4.468 4.556 0.001 0.000 0.299 314 H C 2.019 177.352 175.328 0.009 0.000 1.090 314 H CA 1.625 57.663 56.048 -0.018 0.000 1.332 314 H CB 0.021 29.759 29.762 -0.040 0.000 1.386 314 H HN 0.494 nan 8.280 nan 0.000 0.516 315 K N 0.286 120.762 120.400 0.126 0.000 2.063 315 K HA -0.209 4.112 4.320 0.001 0.000 0.208 315 K C 2.063 178.725 176.600 0.102 0.000 1.048 315 K CA 1.392 57.731 56.287 0.086 0.000 0.928 315 K CB -0.261 32.277 32.500 0.063 0.000 0.713 315 K HN 0.250 nan 8.250 nan 0.000 0.442 316 Y N 1.213 121.519 120.300 0.010 0.000 2.224 316 Y HA -0.204 4.346 4.550 0.001 0.000 0.289 316 Y C 2.344 178.269 175.900 0.043 0.000 1.146 316 Y CA 1.576 59.706 58.100 0.050 0.000 1.182 316 Y CB 0.024 38.553 38.460 0.115 0.000 0.983 316 Y HN 0.001 nan 8.280 nan 0.000 0.524 317 M N -0.398 119.288 119.600 0.142 0.000 2.156 317 M HA -0.163 4.318 4.480 0.001 0.000 0.264 317 M C 1.863 178.153 176.300 -0.016 0.000 1.067 317 M CA 1.794 57.121 55.300 0.045 0.000 1.131 317 M CB -0.123 32.482 32.600 0.007 0.000 1.368 317 M HN 0.199 nan 8.290 nan 0.000 0.416 318 E N 0.240 120.438 120.200 -0.003 0.000 2.204 318 E HA -0.143 4.208 4.350 0.001 0.000 0.195 318 E C 1.632 178.215 176.600 -0.028 0.000 0.990 318 E CA 1.049 57.444 56.400 -0.010 0.000 0.821 318 E CB -0.122 29.585 29.700 0.011 0.000 0.750 318 E HN 0.639 nan 8.360 nan 0.000 0.477 319 A N 1.313 124.101 122.820 -0.054 0.000 2.235 319 A HA -0.086 4.235 4.320 0.001 0.000 0.208 319 A C 0.404 177.921 177.584 -0.112 0.000 1.172 319 A CA 0.108 52.094 52.037 -0.085 0.000 0.786 319 A CB -0.157 18.771 19.000 -0.119 0.000 0.804 319 A HN 0.211 nan 8.150 nan 0.000 0.479 320 N N -0.974 117.667 118.700 -0.098 0.000 2.693 320 N HA -0.194 4.547 4.740 0.001 0.000 0.249 320 N C 0.617 176.053 175.510 -0.124 0.000 1.119 320 N CA 1.625 54.629 53.050 -0.076 0.000 0.717 320 N CB -1.194 37.280 38.487 -0.022 0.000 1.071 320 N HN 0.746 nan 8.380 nan 0.000 0.555 321 K N 0.067 120.299 120.400 -0.280 0.000 2.314 321 K HA 0.018 4.338 4.320 0.001 0.000 0.198 321 K C 0.754 177.215 176.600 -0.231 0.000 1.045 321 K CA 0.092 56.163 56.287 -0.361 0.000 0.988 321 K CB 0.074 32.140 32.500 -0.722 0.000 0.783 321 K HN 0.450 nan 8.250 nan 0.000 0.484 322 N N 2.098 120.722 118.700 -0.125 0.000 2.492 322 N HA -0.054 4.687 4.740 0.001 0.000 0.262 322 N C -0.592 174.979 175.510 0.102 0.000 1.202 322 N CA 0.316 53.466 53.050 0.166 0.000 0.926 322 N CB 1.210 39.860 38.487 0.271 0.000 1.078 322 N HN 0.040 nan 8.380 nan 0.000 0.454 323 I N 1.578 122.222 120.570 0.123 0.000 2.557 323 I HA 0.384 4.554 4.170 0.001 0.000 0.277 323 I C 0.348 176.516 176.117 0.086 0.000 1.106 323 I CA 0.213 61.562 61.300 0.082 0.000 1.180 323 I CB -0.499 37.542 38.000 0.068 0.000 1.392 323 I HN 0.976 nan 8.210 nan 0.000 0.506 324 G N 5.151 114.001 108.800 0.082 0.000 2.352 324 G HA2 -0.116 3.845 3.960 0.001 0.000 0.324 324 G HA3 -0.116 3.845 3.960 0.001 0.000 0.324 324 G C -1.065 173.894 174.900 0.098 0.000 1.249 324 G CA -0.908 44.244 45.100 0.087 0.000 1.053 324 G HN 0.365 nan 8.290 nan 0.000 0.492 325 K N -0.433 120.031 120.400 0.107 0.000 2.149 325 K HA 0.579 4.899 4.320 0.001 0.000 0.245 325 K C -0.114 176.541 176.600 0.092 0.000 1.024 325 K CA -0.187 56.161 56.287 0.102 0.000 0.899 325 K CB 1.127 33.699 32.500 0.120 0.000 1.038 325 K HN 0.927 nan 8.250 nan 0.000 0.496 326 I N 0.804 121.426 120.570 0.086 0.000 2.531 326 I HA 0.156 4.326 4.170 0.001 0.000 0.283 326 I C -1.366 174.800 176.117 0.082 0.000 1.083 326 I CA -0.680 60.674 61.300 0.089 0.000 1.071 326 I CB 1.282 39.374 38.000 0.153 0.000 1.210 326 I HN 0.072 nan 8.210 nan 0.000 0.450 327 V N 7.547 127.492 119.914 0.051 0.000 2.539 327 V HA 0.445 4.565 4.120 0.001 0.000 0.292 327 V C 0.043 176.179 176.094 0.070 0.000 1.045 327 V CA -0.515 61.812 62.300 0.044 0.000 0.945 327 V CB 1.718 33.549 31.823 0.013 0.000 0.993 327 V HN 0.568 nan 8.190 nan 0.000 0.464 328 L N 4.149 125.413 121.223 0.068 0.000 2.313 328 L HA 0.518 4.859 4.340 0.001 0.000 0.283 328 L C 0.090 176.986 176.870 0.043 0.000 1.013 328 L CA -0.273 54.615 54.840 0.080 0.000 0.816 328 L CB 1.565 43.673 42.059 0.082 0.000 1.236 328 L HN 0.665 nan 8.230 nan 0.000 0.419 329 E N 3.487 123.712 120.200 0.041 0.000 2.216 329 E HA 0.471 4.821 4.350 0.001 0.000 0.279 329 E C -1.207 175.403 176.600 0.016 0.000 0.997 329 E CA -0.892 55.519 56.400 0.018 0.000 0.817 329 E CB 2.237 31.945 29.700 0.013 0.000 1.096 329 E HN 0.236 nan 8.360 nan 0.000 0.393 330 L N 4.288 125.510 121.223 -0.002 0.000 2.322 330 L HA 0.386 4.726 4.340 0.001 0.000 0.279 330 L C -2.064 174.799 176.870 -0.013 0.000 1.036 330 L CA -1.895 52.939 54.840 -0.010 0.000 0.807 330 L CB 0.638 42.675 42.059 -0.036 0.000 1.226 330 L HN 0.405 nan 8.230 nan 0.000 0.433 331 P HA 0.224 nan 4.420 nan 0.000 0.274 331 P C -1.212 176.076 177.300 -0.020 0.000 1.231 331 P CA -0.485 62.612 63.100 -0.004 0.000 0.790 331 P CB 1.095 32.800 31.700 0.008 0.000 0.951 332 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 332 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 332 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 332 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481