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 3gtl_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.590 176.600 -0.017 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 3 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 4 E N -0.687 119.502 120.200 -0.017 0.000 2.045 4 E HA 0.341 4.694 4.350 0.004 0.000 0.190 4 E C 1.103 177.696 176.600 -0.012 0.000 0.968 4 E CA 0.841 57.233 56.400 -0.013 0.000 0.813 4 E CB -0.126 29.567 29.700 -0.012 0.000 0.780 4 E HN 0.398 nan 8.360 nan 0.000 0.455 5 G N 0.089 108.881 108.800 -0.014 0.000 3.088 5 G HA2 0.270 4.232 3.960 0.004 0.000 0.197 5 G HA3 0.270 4.232 3.960 0.004 0.000 0.197 5 G C -2.170 172.722 174.900 -0.014 0.000 1.611 5 G CA -0.673 44.421 45.100 -0.011 0.000 0.771 5 G HN -0.009 nan 8.290 nan 0.000 0.789 6 P HA 0.043 nan 4.420 nan 0.000 0.191 6 P C -0.610 176.674 177.300 -0.027 0.000 0.942 6 P CA 0.563 63.651 63.100 -0.019 0.000 1.312 6 P CB -0.156 31.527 31.700 -0.028 0.000 1.452 7 Q N 2.092 121.882 119.800 -0.016 0.000 2.307 7 Q HA 0.200 4.542 4.340 0.004 0.000 0.259 7 Q C 0.143 176.126 176.000 -0.028 0.000 0.998 7 Q CA -0.211 55.577 55.803 -0.026 0.000 0.923 7 Q CB 0.947 29.674 28.738 -0.019 0.000 1.196 7 Q HN 0.137 nan 8.270 nan 0.000 0.416 8 V N 3.755 123.631 119.914 -0.063 0.000 2.612 8 V HA 0.553 4.676 4.120 0.004 0.000 0.301 8 V C 0.091 176.142 176.094 -0.071 0.000 1.046 8 V CA -0.700 61.547 62.300 -0.089 0.000 0.946 8 V CB 1.630 33.317 31.823 -0.227 0.000 1.003 8 V HN 0.685 nan 8.190 nan 0.000 0.459 9 K N 3.574 123.954 120.400 -0.033 0.000 2.581 9 K HA 0.525 4.847 4.320 0.004 0.000 0.249 9 K C -1.378 175.235 176.600 0.023 0.000 0.966 9 K CA -0.782 55.484 56.287 -0.035 0.000 0.811 9 K CB 1.888 34.355 32.500 -0.054 0.000 1.223 9 K HN 0.323 nan 8.250 nan 0.000 0.438 10 I N 3.145 123.722 120.570 0.012 0.000 3.060 10 I HA 0.069 4.242 4.170 0.004 0.000 0.285 10 I C 1.558 177.696 176.117 0.035 0.000 1.190 10 I CA -0.086 61.254 61.300 0.067 0.000 1.363 10 I CB 0.261 38.280 38.000 0.031 0.000 1.396 10 I HN 0.891 nan 8.210 nan 0.000 0.607 11 R N 1.565 122.100 120.500 0.058 0.000 2.562 11 R HA 0.423 4.766 4.340 0.004 0.000 0.191 11 R C -0.046 176.287 176.300 0.055 0.000 0.835 11 R CA -0.297 55.824 56.100 0.034 0.000 1.036 11 R CB 0.787 31.101 30.300 0.023 0.000 1.437 11 R HN 0.556 nan 8.270 nan 0.000 0.654 12 E N 0.669 120.913 120.200 0.074 0.000 2.278 12 E HA 0.617 4.970 4.350 0.004 0.000 0.272 12 E C -1.880 174.766 176.600 0.076 0.000 0.890 12 E CA -0.711 55.729 56.400 0.067 0.000 0.770 12 E CB 2.473 32.214 29.700 0.067 0.000 1.212 12 E HN 0.366 nan 8.360 nan 0.000 0.415 13 A N 2.311 125.169 122.820 0.062 0.000 2.414 13 A HA 0.535 4.857 4.320 0.004 0.000 0.286 13 A C -0.172 177.440 177.584 0.047 0.000 1.073 13 A CA -0.577 51.499 52.037 0.065 0.000 0.727 13 A CB 1.102 20.141 19.000 0.065 0.000 1.215 13 A HN 0.571 nan 8.150 nan 0.000 0.430 14 S N 2.154 117.883 115.700 0.047 0.000 2.448 14 S HA 0.407 4.879 4.470 0.004 0.000 0.271 14 S C 0.660 175.280 174.600 0.034 0.000 1.145 14 S CA -0.158 58.063 58.200 0.036 0.000 1.022 14 S CB 0.293 63.514 63.200 0.035 0.000 1.202 14 S HN 0.558 nan 8.310 nan 0.000 0.479 15 K N 0.233 120.651 120.400 0.029 0.000 2.404 15 K HA 0.238 4.560 4.320 0.004 0.000 0.194 15 K C -0.458 176.162 176.600 0.033 0.000 1.023 15 K CA 0.511 56.815 56.287 0.027 0.000 1.094 15 K CB -0.116 32.396 32.500 0.021 0.000 0.841 15 K HN 0.529 nan 8.250 nan 0.000 0.523 16 D N -0.669 119.755 120.400 0.039 0.000 2.368 16 D HA 0.076 4.718 4.640 0.004 0.000 0.305 16 D C -0.373 175.960 176.300 0.054 0.000 1.143 16 D CA -0.239 53.787 54.000 0.044 0.000 0.847 16 D CB 0.484 41.306 40.800 0.037 0.000 1.357 16 D HN 0.002 nan 8.370 nan 0.000 0.526 17 N N 0.521 119.256 118.700 0.058 0.000 2.240 17 N HA 0.491 5.233 4.740 0.004 0.000 0.302 17 N C -0.896 174.669 175.510 0.092 0.000 1.106 17 N CA -0.474 52.617 53.050 0.070 0.000 0.778 17 N CB 3.384 41.906 38.487 0.058 0.000 1.431 17 N HN -0.258 nan 8.380 nan 0.000 0.479 18 V N -0.536 119.456 119.914 0.131 0.000 2.793 18 V HA 0.055 4.177 4.120 0.004 0.000 0.361 18 V C -0.288 175.975 176.094 0.281 0.000 1.298 18 V CA -0.670 61.753 62.300 0.205 0.000 1.343 18 V CB 0.257 32.237 31.823 0.262 0.000 1.410 18 V HN 0.602 nan 8.190 nan 0.000 0.656 19 D N 3.419 123.901 120.400 0.137 0.000 2.518 19 D HA 0.065 4.707 4.640 0.004 0.000 0.270 19 D C -0.199 176.175 176.300 0.123 0.000 1.338 19 D CA 0.649 54.684 54.000 0.058 0.000 0.983 19 D CB -0.121 40.719 40.800 0.068 0.000 1.126 19 D HN 0.542 nan 8.370 nan 0.000 0.543 20 F N 2.588 122.541 119.950 0.004 0.000 2.579 20 F HA 0.571 5.100 4.527 0.004 0.000 0.324 20 F C -0.244 175.496 175.800 -0.101 0.000 1.058 20 F CA -1.492 56.480 58.000 -0.046 0.000 0.944 20 F CB 0.642 39.611 39.000 -0.052 0.000 1.245 20 F HN -0.086 nan 8.300 nan 0.000 0.477 21 I N 1.934 122.520 120.570 0.025 0.000 3.156 21 I HA 0.364 4.537 4.170 0.004 0.000 0.306 21 I C -0.439 175.719 176.117 0.069 0.000 1.048 21 I CA -0.860 60.324 61.300 -0.194 0.000 1.207 21 I CB 1.358 39.193 38.000 -0.275 0.000 1.456 21 I HN 0.764 nan 8.210 nan 0.000 0.616 22 L N 2.001 123.223 121.223 -0.001 0.000 2.534 22 L HA 0.244 4.586 4.340 0.004 0.000 0.259 22 L C -0.375 176.553 176.870 0.096 0.000 1.108 22 L CA 0.056 54.964 54.840 0.112 0.000 0.905 22 L CB 0.747 42.908 42.059 0.172 0.000 1.138 22 L HN 0.549 nan 8.230 nan 0.000 0.475 23 S N 1.790 117.513 115.700 0.038 0.000 2.585 23 S HA 0.188 4.660 4.470 0.004 0.000 0.273 23 S C 0.411 175.050 174.600 0.065 0.000 1.339 23 S CA -0.101 58.126 58.200 0.045 0.000 1.028 23 S CB 0.936 64.139 63.200 0.005 0.000 0.906 23 S HN 0.752 nan 8.310 nan 0.000 0.528 24 N N 0.237 118.985 118.700 0.080 0.000 2.648 24 N HA -0.165 4.578 4.740 0.004 0.000 0.265 24 N C -0.987 174.560 175.510 0.062 0.000 1.100 24 N CA 0.801 53.889 53.050 0.064 0.000 0.715 24 N CB -1.580 36.925 38.487 0.029 0.000 0.881 24 N HN 0.591 nan 8.380 nan 0.000 0.548 25 V N -1.436 118.544 119.914 0.110 0.000 2.969 25 V HA 0.509 4.631 4.120 0.004 0.000 0.304 25 V C 0.097 176.234 176.094 0.072 0.000 1.192 25 V CA -1.302 61.022 62.300 0.041 0.000 0.962 25 V CB 1.944 33.718 31.823 -0.082 0.000 1.045 25 V HN 0.271 nan 8.190 nan 0.000 0.428 26 D N 1.601 122.007 120.400 0.009 0.000 2.450 26 D HA 0.060 4.703 4.640 0.004 0.000 0.247 26 D C 1.067 177.337 176.300 -0.050 0.000 1.162 26 D CA 0.286 54.296 54.000 0.016 0.000 0.879 26 D CB 1.627 42.429 40.800 0.003 0.000 1.163 26 D HN 0.777 nan 8.370 nan 0.000 0.472 27 L N 5.866 127.127 121.223 0.063 0.000 1.997 27 L HA -0.303 4.039 4.340 0.004 0.000 0.216 27 L C 2.232 179.089 176.870 -0.022 0.000 1.074 27 L CA 2.739 57.614 54.840 0.059 0.000 0.763 27 L CB -0.528 41.620 42.059 0.148 0.000 0.890 27 L HN 0.589 nan 8.230 nan 0.000 0.434 28 A N -0.147 122.682 122.820 0.016 0.000 1.882 28 A HA -0.396 3.927 4.320 0.004 0.000 0.220 28 A C 2.435 180.016 177.584 -0.005 0.000 1.253 28 A CA 3.175 55.224 52.037 0.019 0.000 0.664 28 A CB -1.053 17.959 19.000 0.020 0.000 0.838 28 A HN 0.733 nan 8.150 nan 0.000 0.460 29 M N -0.606 118.970 119.600 -0.039 0.000 2.059 29 M HA -0.077 4.406 4.480 0.004 0.000 0.259 29 M C 2.286 178.542 176.300 -0.073 0.000 1.072 29 M CA 2.318 57.590 55.300 -0.048 0.000 1.117 29 M CB -0.550 32.018 32.600 -0.054 0.000 1.320 29 M HN 0.429 nan 8.290 nan 0.000 0.408 30 A N 0.849 123.546 122.820 -0.205 0.000 2.001 30 A HA -0.325 3.997 4.320 0.004 0.000 0.224 30 A C 1.763 179.359 177.584 0.021 0.000 1.203 30 A CA 2.700 54.559 52.037 -0.297 0.000 0.667 30 A CB -1.579 16.840 19.000 -0.968 0.000 0.823 30 A HN 0.805 nan 8.150 nan 0.000 0.473 31 N N -0.822 117.939 118.700 0.101 0.000 2.131 31 N HA -0.059 4.684 4.740 0.004 0.000 0.190 31 N C 1.717 177.288 175.510 0.102 0.000 1.055 31 N CA 1.564 54.725 53.050 0.185 0.000 0.853 31 N CB -0.348 38.206 38.487 0.111 0.000 1.035 31 N HN 0.237 nan 8.380 nan 0.000 0.440 32 S N -0.078 115.653 115.700 0.053 0.000 2.547 32 S HA -0.106 4.366 4.470 0.004 0.000 0.255 32 S C 1.568 176.193 174.600 0.042 0.000 0.977 32 S CA 0.405 58.628 58.200 0.039 0.000 0.960 32 S CB -0.444 62.770 63.200 0.024 0.000 0.746 32 S HN 0.342 nan 8.310 nan 0.000 0.532 33 L N 1.721 122.976 121.223 0.053 0.000 2.102 33 L HA 0.047 4.389 4.340 0.004 0.000 0.202 33 L C 2.437 179.358 176.870 0.085 0.000 1.076 33 L CA 1.325 56.200 54.840 0.058 0.000 0.761 33 L CB -0.391 41.699 42.059 0.052 0.000 0.921 33 L HN 0.207 nan 8.230 nan 0.000 0.444 34 R N -0.071 120.501 120.500 0.121 0.000 2.073 34 R HA -0.166 4.176 4.340 0.004 0.000 0.234 34 R C 2.200 178.554 176.300 0.090 0.000 1.134 34 R CA 1.557 57.738 56.100 0.135 0.000 0.952 34 R CB -0.545 29.875 30.300 0.199 0.000 0.850 34 R HN 0.348 nan 8.270 nan 0.000 0.433 35 R N 0.640 121.182 120.500 0.071 0.000 2.103 35 R HA -0.119 4.223 4.340 0.004 0.000 0.234 35 R C 2.404 178.734 176.300 0.051 0.000 1.132 35 R CA 1.697 57.827 56.100 0.049 0.000 0.925 35 R CB -1.212 29.110 30.300 0.036 0.000 0.842 35 R HN 0.153 nan 8.270 nan 0.000 0.430 36 V N 1.506 121.449 119.914 0.049 0.000 2.944 36 V HA -0.269 3.853 4.120 0.004 0.000 0.265 36 V C 2.050 178.177 176.094 0.054 0.000 1.125 36 V CA 1.625 63.953 62.300 0.046 0.000 1.145 36 V CB -0.318 31.528 31.823 0.038 0.000 0.725 36 V HN 0.339 nan 8.190 nan 0.000 0.510 37 M N -1.252 118.386 119.600 0.064 0.000 2.206 37 M HA 0.053 4.536 4.480 0.004 0.000 0.249 37 M C 1.978 178.322 176.300 0.072 0.000 1.125 37 M CA 1.593 56.935 55.300 0.071 0.000 1.166 37 M CB -0.227 32.424 32.600 0.085 0.000 1.266 37 M HN 0.143 nan 8.290 nan 0.000 0.445 38 I N 1.066 121.680 120.570 0.073 0.000 2.141 38 I HA -0.393 3.779 4.170 0.004 0.000 0.243 38 I C 2.358 178.518 176.117 0.072 0.000 1.035 38 I CA 2.345 63.686 61.300 0.069 0.000 1.302 38 I CB -1.650 36.386 38.000 0.058 0.000 1.006 38 I HN 0.565 nan 8.210 nan 0.000 0.413 39 A N -0.168 122.693 122.820 0.068 0.000 1.944 39 A HA 0.008 4.330 4.320 0.004 0.000 0.209 39 A C 2.019 179.650 177.584 0.079 0.000 1.328 39 A CA 0.284 52.364 52.037 0.072 0.000 0.693 39 A CB -0.313 18.721 19.000 0.056 0.000 0.994 39 A HN 0.416 nan 8.150 nan 0.000 0.485 40 E N 0.265 120.504 120.200 0.065 0.000 2.479 40 E HA 0.136 4.488 4.350 0.004 0.000 0.193 40 E C -0.249 176.388 176.600 0.061 0.000 1.049 40 E CA -0.156 56.280 56.400 0.059 0.000 0.870 40 E CB -0.056 29.671 29.700 0.045 0.000 0.944 40 E HN 0.763 nan 8.360 nan 0.000 0.492 41 I N 0.358 120.966 120.570 0.064 0.000 2.281 41 I HA 0.313 4.485 4.170 0.004 0.000 0.293 41 I C -2.489 173.659 176.117 0.052 0.000 1.085 41 I CA -2.569 58.762 61.300 0.052 0.000 1.257 41 I CB -0.119 37.908 38.000 0.045 0.000 1.430 41 I HN -0.380 nan 8.210 nan 0.000 0.489 42 P HA 0.102 nan 4.420 nan 0.000 0.267 42 P C -0.222 177.077 177.300 -0.001 0.000 1.195 42 P CA 0.356 63.456 63.100 0.000 0.000 0.773 42 P CB 0.654 32.310 31.700 -0.073 0.000 0.837 43 T N 1.250 115.806 114.554 0.003 0.000 2.853 43 T HA 0.422 4.775 4.350 0.004 0.000 0.311 43 T C -1.244 173.507 174.700 0.085 0.000 1.307 43 T CA -0.545 61.594 62.100 0.065 0.000 1.019 43 T CB 0.836 69.790 68.868 0.144 0.000 1.264 43 T HN 0.230 nan 8.240 nan 0.000 0.497 44 L N 2.792 124.089 121.223 0.123 0.000 2.276 44 L HA 0.848 5.190 4.340 0.004 0.000 0.286 44 L C -0.401 176.656 176.870 0.311 0.000 1.061 44 L CA 0.190 55.142 54.840 0.186 0.000 0.807 44 L CB 0.173 42.271 42.059 0.064 0.000 1.177 44 L HN 0.800 nan 8.230 nan 0.000 0.429 45 A N 4.944 128.051 122.820 0.479 0.000 2.587 45 A HA 0.626 4.948 4.320 0.004 0.000 0.293 45 A C -0.808 176.829 177.584 0.088 0.000 1.087 45 A CA -0.830 51.294 52.037 0.145 0.000 0.692 45 A CB 0.830 19.747 19.000 -0.137 0.000 1.291 45 A HN 0.559 nan 8.150 nan 0.000 0.407 46 I N 1.221 121.765 120.570 -0.043 0.000 2.906 46 I HA -0.036 4.136 4.170 0.004 0.000 0.302 46 I C 0.432 176.501 176.117 -0.080 0.000 1.220 46 I CA 1.365 62.634 61.300 -0.052 0.000 1.441 46 I CB -0.053 37.895 38.000 -0.086 0.000 1.336 46 I HN 0.880 nan 8.210 nan 0.000 0.565 47 D N 3.164 123.570 120.400 0.010 0.000 2.740 47 D HA 0.173 4.815 4.640 0.004 0.000 0.305 47 D C -0.529 175.798 176.300 0.045 0.000 1.583 47 D CA -0.015 54.007 54.000 0.036 0.000 0.790 47 D CB 0.448 41.407 40.800 0.264 0.000 1.187 47 D HN 0.464 nan 8.370 nan 0.000 0.447 48 S N 0.119 115.828 115.700 0.015 0.000 2.467 48 S HA 0.244 4.716 4.470 0.004 0.000 0.320 48 S C -1.885 172.724 174.600 0.015 0.000 0.940 48 S CA -0.639 57.579 58.200 0.030 0.000 0.896 48 S CB 0.341 63.583 63.200 0.069 0.000 1.172 48 S HN -0.035 nan 8.310 nan 0.000 0.450 49 V N 5.250 125.172 119.914 0.014 0.000 2.326 49 V HA 0.429 4.551 4.120 0.004 0.000 0.281 49 V C -0.112 175.996 176.094 0.025 0.000 1.015 49 V CA -0.637 61.670 62.300 0.012 0.000 0.823 49 V CB 1.210 33.037 31.823 0.006 0.000 1.009 49 V HN 0.848 nan 8.190 nan 0.000 0.436 50 E N 3.574 123.791 120.200 0.029 0.000 2.257 50 E HA 0.389 4.742 4.350 0.004 0.000 0.278 50 E C -0.748 175.869 176.600 0.029 0.000 1.049 50 E CA -0.302 56.119 56.400 0.035 0.000 0.876 50 E CB 1.549 31.276 29.700 0.045 0.000 1.035 50 E HN 0.459 nan 8.360 nan 0.000 0.419 51 V N 3.558 123.490 119.914 0.030 0.000 2.370 51 V HA 0.076 4.198 4.120 0.004 0.000 0.283 51 V C 0.930 177.041 176.094 0.027 0.000 1.023 51 V CA -0.302 62.016 62.300 0.029 0.000 0.857 51 V CB 1.279 33.120 31.823 0.031 0.000 0.985 51 V HN 0.825 nan 8.190 nan 0.000 0.443 52 E N 3.515 123.731 120.200 0.026 0.000 2.094 52 E HA 0.101 4.454 4.350 0.004 0.000 0.193 52 E C 0.257 176.871 176.600 0.025 0.000 0.950 52 E CA 1.038 57.452 56.400 0.024 0.000 0.842 52 E CB 0.768 30.480 29.700 0.021 0.000 0.816 52 E HN 0.806 nan 8.360 nan 0.000 0.465 53 T N -0.300 114.271 114.554 0.029 0.000 3.105 53 T HA 0.419 4.771 4.350 0.004 0.000 0.321 53 T C -1.149 173.576 174.700 0.041 0.000 1.135 53 T CA -1.031 61.089 62.100 0.034 0.000 1.053 53 T CB 1.324 70.212 68.868 0.034 0.000 1.133 53 T HN 0.192 nan 8.240 nan 0.000 0.463 54 N N 0.907 119.629 118.700 0.037 0.000 2.533 54 N HA 0.441 5.184 4.740 0.004 0.000 0.289 54 N C -0.184 175.341 175.510 0.026 0.000 1.103 54 N CA -0.586 52.484 53.050 0.034 0.000 0.877 54 N CB 1.747 40.252 38.487 0.031 0.000 1.419 54 N HN 0.778 nan 8.380 nan 0.000 0.517 55 T N -0.380 114.189 114.554 0.025 0.000 3.308 55 T HA 0.236 4.588 4.350 0.004 0.000 0.270 55 T C 0.442 175.135 174.700 -0.011 0.000 0.992 55 T CA -0.340 61.767 62.100 0.012 0.000 0.931 55 T CB -0.755 68.127 68.868 0.024 0.000 1.142 55 T HN 0.519 nan 8.240 nan 0.000 0.525 56 T N -0.864 113.681 114.554 -0.016 0.000 2.824 56 T HA 0.457 4.809 4.350 0.004 0.000 0.277 56 T C 1.513 176.183 174.700 -0.051 0.000 0.975 56 T CA -0.183 61.893 62.100 -0.039 0.000 0.966 56 T CB 1.248 70.092 68.868 -0.040 0.000 1.054 56 T HN 0.270 nan 8.240 nan 0.000 0.533 57 V N -1.284 118.586 119.914 -0.073 0.000 3.649 57 V HA 0.314 4.437 4.120 0.004 0.000 0.275 57 V C 0.538 176.558 176.094 -0.124 0.000 1.281 57 V CA -0.067 62.182 62.300 -0.085 0.000 1.143 57 V CB -1.637 30.136 31.823 -0.084 0.000 0.892 57 V HN 0.682 nan 8.190 nan 0.000 0.441 58 L N 1.053 122.188 121.223 -0.146 0.000 2.325 58 L HA 0.890 5.232 4.340 0.004 0.000 0.279 58 L C 0.529 177.347 176.870 -0.087 0.000 1.054 58 L CA -0.497 54.216 54.840 -0.212 0.000 0.804 58 L CB 0.788 42.659 42.059 -0.314 0.000 1.200 58 L HN 0.049 nan 8.230 nan 0.000 0.436 59 A N 1.053 123.846 122.820 -0.046 0.000 2.332 59 A HA 0.229 4.551 4.320 0.004 0.000 0.258 59 A C 0.676 178.316 177.584 0.093 0.000 1.087 59 A CA -0.395 51.661 52.037 0.031 0.000 0.802 59 A CB 0.294 19.319 19.000 0.042 0.000 1.042 59 A HN 0.897 nan 8.150 nan 0.000 0.489 60 D N 0.876 121.318 120.400 0.070 0.000 2.421 60 D HA -0.245 4.397 4.640 0.004 0.000 0.195 60 D C 1.620 177.984 176.300 0.107 0.000 1.022 60 D CA 2.345 56.390 54.000 0.075 0.000 0.871 60 D CB -0.198 40.633 40.800 0.053 0.000 1.026 60 D HN 0.862 nan 8.370 nan 0.000 0.462 61 E N -0.528 119.732 120.200 0.101 0.000 2.438 61 E HA -0.068 4.284 4.350 0.004 0.000 0.192 61 E C 1.403 178.064 176.600 0.102 0.000 1.110 61 E CA 0.010 56.460 56.400 0.083 0.000 0.893 61 E CB -0.342 29.390 29.700 0.053 0.000 0.990 61 E HN 0.385 nan 8.360 nan 0.000 0.490 62 F N 0.931 120.890 119.950 0.015 0.000 2.293 62 F HA 0.143 4.672 4.527 0.004 0.000 0.272 62 F C 2.010 177.852 175.800 0.070 0.000 1.053 62 F CA 0.188 58.199 58.000 0.018 0.000 1.152 62 F CB -0.095 38.900 39.000 -0.009 0.000 1.119 62 F HN -0.158 nan 8.300 nan 0.000 0.564 63 I N 1.407 122.246 120.570 0.448 0.000 2.203 63 I HA -0.505 3.667 4.170 0.004 0.000 0.237 63 I C 2.630 178.825 176.117 0.130 0.000 0.993 63 I CA 2.030 63.485 61.300 0.259 0.000 1.277 63 I CB -1.211 36.877 38.000 0.148 0.000 0.984 63 I HN 0.375 nan 8.210 nan 0.000 0.402 64 A N -0.085 122.787 122.820 0.087 0.000 1.915 64 A HA -0.388 3.934 4.320 0.004 0.000 0.220 64 A C 2.190 179.763 177.584 -0.018 0.000 1.198 64 A CA 2.637 54.689 52.037 0.025 0.000 0.647 64 A CB -1.450 17.564 19.000 0.024 0.000 0.825 64 A HN 0.759 nan 8.150 nan 0.000 0.456 65 H N -0.563 118.434 119.070 -0.121 0.000 2.422 65 H HA -0.103 4.455 4.556 0.003 0.000 0.298 65 H C 2.205 177.424 175.328 -0.181 0.000 1.098 65 H CA 1.778 57.709 56.048 -0.195 0.000 1.315 65 H CB -0.004 29.575 29.762 -0.304 0.000 1.382 65 H HN 0.456 nan 8.280 nan 0.000 0.523 66 R N 0.341 120.805 120.500 -0.059 0.000 2.107 66 R HA -0.118 4.224 4.340 0.004 0.000 0.223 66 R C 2.514 178.733 176.300 -0.135 0.000 1.138 66 R CA 1.563 57.632 56.100 -0.050 0.000 0.900 66 R CB -0.968 29.398 30.300 0.109 0.000 0.814 66 R HN 0.330 nan 8.270 nan 0.000 0.437 67 L N 0.786 121.967 121.223 -0.070 0.000 2.256 67 L HA -0.261 4.081 4.340 0.004 0.000 0.218 67 L C 2.511 179.287 176.870 -0.156 0.000 1.089 67 L CA 1.665 56.456 54.840 -0.081 0.000 0.777 67 L CB -1.419 40.610 42.059 -0.050 0.000 0.890 67 L HN 0.463 nan 8.230 nan 0.000 0.439 68 G N 0.751 109.401 108.800 -0.249 0.000 2.586 68 G HA2 -0.249 3.713 3.960 0.004 0.000 0.218 68 G HA3 -0.249 3.713 3.960 0.004 0.000 0.218 68 G C 1.469 176.164 174.900 -0.342 0.000 1.216 68 G CA 1.198 46.076 45.100 -0.371 0.000 0.786 68 G HN 0.290 nan 8.290 nan 0.000 0.583 69 L N 0.776 121.814 121.223 -0.308 0.000 2.083 69 L HA 0.094 4.436 4.340 0.004 0.000 0.209 69 L C 1.507 178.306 176.870 -0.117 0.000 1.083 69 L CA 0.385 55.105 54.840 -0.201 0.000 0.752 69 L CB -1.089 40.872 42.059 -0.164 0.000 0.899 69 L HN 0.193 nan 8.230 nan 0.000 0.433 70 I N 2.904 123.418 120.570 -0.094 0.000 3.114 70 I HA -0.100 4.072 4.170 0.004 0.000 0.320 70 I C -1.880 174.221 176.117 -0.027 0.000 1.230 70 I CA -0.744 60.532 61.300 -0.040 0.000 1.440 70 I CB -0.255 37.730 38.000 -0.025 0.000 1.334 70 I HN -0.016 nan 8.210 nan 0.000 0.532 71 P HA 0.405 nan 4.420 nan 0.000 0.286 71 P C -1.014 176.303 177.300 0.029 0.000 1.269 71 P CA -0.344 62.765 63.100 0.014 0.000 0.787 71 P CB 1.037 32.751 31.700 0.024 0.000 0.920 72 L N 2.258 123.502 121.223 0.035 0.000 2.365 72 L HA 0.407 4.749 4.340 0.004 0.000 0.273 72 L C 0.483 177.383 176.870 0.050 0.000 1.000 72 L CA -1.035 53.829 54.840 0.040 0.000 0.819 72 L CB 1.793 43.869 42.059 0.028 0.000 1.284 72 L HN 0.230 nan 8.230 nan 0.000 0.418 73 Q N 1.138 120.976 119.800 0.063 0.000 2.242 73 Q HA 0.072 4.414 4.340 0.004 0.000 0.284 73 Q C -0.085 175.942 176.000 0.046 0.000 1.130 73 Q CA 0.682 56.529 55.803 0.073 0.000 0.940 73 Q CB 0.561 29.381 28.738 0.138 0.000 1.146 73 Q HN 0.597 nan 8.270 nan 0.000 0.388 74 S N 4.405 120.130 115.700 0.042 0.000 2.562 74 S HA 0.094 4.566 4.470 0.004 0.000 0.246 74 S C 0.603 175.213 174.600 0.017 0.000 1.056 74 S CA -0.356 57.860 58.200 0.027 0.000 1.042 74 S CB -0.044 63.180 63.200 0.039 0.000 0.822 74 S HN 0.775 nan 8.310 nan 0.000 0.465 75 M N 2.647 122.261 119.600 0.023 0.000 2.101 75 M HA -0.000 4.482 4.480 0.004 0.000 0.259 75 M C 0.646 176.948 176.300 0.002 0.000 1.083 75 M CA 2.083 57.394 55.300 0.017 0.000 1.114 75 M CB -0.654 31.962 32.600 0.027 0.000 1.281 75 M HN 0.045 nan 8.290 nan 0.000 0.422 76 D N 0.486 120.888 120.400 0.002 0.000 2.358 76 D HA 0.004 4.646 4.640 0.004 0.000 0.241 76 D C 1.695 177.976 176.300 -0.031 0.000 1.094 76 D CA 0.186 54.180 54.000 -0.011 0.000 0.907 76 D CB -0.323 40.475 40.800 -0.003 0.000 0.893 76 D HN 0.317 nan 8.370 nan 0.000 0.528 77 I N 0.886 121.433 120.570 -0.037 0.000 2.315 77 I HA -0.259 3.914 4.170 0.004 0.000 0.251 77 I C 1.481 177.535 176.117 -0.105 0.000 1.125 77 I CA 1.525 62.785 61.300 -0.067 0.000 1.392 77 I CB -0.129 37.836 38.000 -0.058 0.000 1.065 77 I HN 0.151 nan 8.210 nan 0.000 0.424 78 E N -0.000 120.148 120.200 -0.087 0.000 2.516 78 E HA -0.186 4.167 4.350 0.004 0.000 0.199 78 E C 1.233 177.774 176.600 -0.097 0.000 1.069 78 E CA 0.195 56.532 56.400 -0.105 0.000 0.876 78 E CB -0.002 29.656 29.700 -0.071 0.000 0.843 78 E HN 0.638 nan 8.360 nan 0.000 0.530 79 Q N 0.538 120.290 119.800 -0.080 0.000 2.165 79 Q HA 0.193 4.535 4.340 0.004 0.000 0.245 79 Q C -0.415 175.540 176.000 -0.076 0.000 0.841 79 Q CA -0.326 55.437 55.803 -0.068 0.000 1.078 79 Q CB 0.339 29.052 28.738 -0.041 0.000 1.169 79 Q HN 0.024 nan 8.270 nan 0.000 0.475 80 L N 1.117 122.272 121.223 -0.112 0.000 2.329 80 L HA 0.516 4.858 4.340 0.004 0.000 0.279 80 L C -0.534 176.232 176.870 -0.174 0.000 1.014 80 L CA -0.533 54.236 54.840 -0.117 0.000 0.814 80 L CB 1.979 43.972 42.059 -0.109 0.000 1.257 80 L HN 0.162 nan 8.230 nan 0.000 0.424 81 E N 2.442 122.570 120.200 -0.120 0.000 2.390 81 E HA 0.111 4.463 4.350 0.004 0.000 0.261 81 E C -1.249 175.266 176.600 -0.141 0.000 1.076 81 E CA 0.248 56.578 56.400 -0.116 0.000 0.905 81 E CB 0.431 30.107 29.700 -0.041 0.000 0.984 81 E HN 0.523 nan 8.360 nan 0.000 0.427 82 Y N 2.140 122.384 120.300 -0.093 0.000 2.537 82 Y HA -0.011 4.541 4.550 0.004 0.000 0.339 82 Y C 1.334 177.174 175.900 -0.100 0.000 1.066 82 Y CA -0.284 57.746 58.100 -0.116 0.000 1.357 82 Y CB 0.791 39.174 38.460 -0.129 0.000 1.175 82 Y HN 0.547 nan 8.280 nan 0.000 0.525 83 S N 2.670 118.419 115.700 0.082 0.000 2.584 83 S HA -0.175 4.297 4.470 0.004 0.000 0.240 83 S C 1.703 176.307 174.600 0.006 0.000 0.975 83 S CA 0.907 59.130 58.200 0.038 0.000 0.949 83 S CB -0.307 62.927 63.200 0.055 0.000 0.761 83 S HN 0.720 nan 8.310 nan 0.000 0.536 84 R N 0.945 121.439 120.500 -0.011 0.000 2.210 84 R HA 0.207 4.549 4.340 0.004 0.000 0.203 84 R C 0.851 177.091 176.300 -0.101 0.000 1.010 84 R CA 0.766 56.828 56.100 -0.065 0.000 1.008 84 R CB -0.136 30.096 30.300 -0.114 0.000 0.923 84 R HN 0.192 nan 8.270 nan 0.000 0.469 85 D N 1.375 121.722 120.400 -0.088 0.000 2.394 85 D HA -0.048 4.595 4.640 0.004 0.000 0.237 85 D C 0.477 176.605 176.300 -0.286 0.000 1.028 85 D CA 0.491 54.388 54.000 -0.172 0.000 0.937 85 D CB -0.605 40.147 40.800 -0.080 0.000 1.072 85 D HN 0.179 nan 8.370 nan 0.000 0.457 86 C N 1.736 120.939 119.300 -0.162 0.000 1.991 86 C HA -0.221 4.241 4.460 0.004 0.000 0.400 86 C C 1.751 176.655 174.990 -0.144 0.000 1.514 86 C CA -0.142 58.807 59.018 -0.116 0.000 1.508 86 C CB -1.315 26.419 27.740 -0.011 0.000 2.658 86 C HN 0.245 nan 8.230 nan 0.000 0.561 87 F N 3.944 123.901 119.950 0.011 0.000 2.802 87 F HA 0.113 4.640 4.527 0.001 0.000 0.300 87 F C 1.954 177.756 175.800 0.002 0.000 1.168 87 F CA 0.525 58.528 58.000 0.006 0.000 1.433 87 F CB -0.448 38.554 39.000 0.004 0.000 1.115 87 F HN 0.916 nan 8.300 nan 0.000 0.582 88 C N 0.478 119.863 119.300 0.141 0.000 2.520 88 C HA 0.323 4.785 4.460 0.004 0.000 0.376 88 C C 0.488 175.502 174.990 0.041 0.000 1.268 88 C CA -1.096 57.972 59.018 0.083 0.000 2.414 88 C CB 0.664 28.438 27.740 0.058 0.000 2.521 88 C HN 0.481 nan 8.230 nan 0.000 0.618 89 E N 2.716 122.925 120.200 0.015 0.000 2.313 89 E HA 0.160 4.512 4.350 0.004 0.000 0.276 89 E C 0.324 176.886 176.600 -0.064 0.000 1.031 89 E CA 0.074 56.466 56.400 -0.013 0.000 0.857 89 E CB 0.613 30.305 29.700 -0.012 0.000 1.040 89 E HN 0.930 nan 8.360 nan 0.000 0.408 90 D N 1.485 121.845 120.400 -0.066 0.000 3.424 90 D HA -0.280 4.362 4.640 0.004 0.000 0.162 90 D C -0.282 175.979 176.300 -0.064 0.000 1.055 90 D CA 1.984 55.924 54.000 -0.100 0.000 1.016 90 D CB -0.945 39.722 40.800 -0.222 0.000 0.500 90 D HN 0.852 nan 8.370 nan 0.000 0.501 91 H N -0.081 119.001 119.070 0.021 0.000 2.483 91 H HA 0.599 5.159 4.556 0.007 0.000 0.338 91 H C 0.244 175.583 175.328 0.019 0.000 1.152 91 H CA -0.319 55.741 56.048 0.020 0.000 1.264 91 H CB 1.175 30.950 29.762 0.021 0.000 1.510 91 H HN 0.651 nan 8.280 nan 0.000 0.530 92 C N 1.183 120.599 119.300 0.194 0.000 3.090 92 C HA 0.224 4.686 4.460 0.004 0.000 0.305 92 C C 0.554 175.600 174.990 0.094 0.000 1.292 92 C CA -0.825 58.277 59.018 0.140 0.000 1.482 92 C CB 1.388 29.177 27.740 0.081 0.000 1.897 92 C HN 0.871 nan 8.230 nan 0.000 0.469 93 D N -0.019 120.421 120.400 0.065 0.000 2.403 93 D HA -0.073 4.569 4.640 0.004 0.000 0.227 93 D C 1.328 177.640 176.300 0.019 0.000 0.995 93 D CA 0.649 54.666 54.000 0.028 0.000 0.928 93 D CB -0.191 40.620 40.800 0.018 0.000 0.887 93 D HN 0.777 nan 8.370 nan 0.000 0.529 94 K N 0.191 120.609 120.400 0.031 0.000 2.262 94 K HA 0.001 4.323 4.320 0.004 0.000 0.200 94 K C 1.276 177.883 176.600 0.012 0.000 1.049 94 K CA 0.889 57.189 56.287 0.022 0.000 0.979 94 K CB 0.196 32.717 32.500 0.035 0.000 0.773 94 K HN 0.413 nan 8.250 nan 0.000 0.474 95 C N -0.848 118.467 119.300 0.025 0.000 3.188 95 C HA 0.380 4.842 4.460 0.004 0.000 0.315 95 C C 0.718 175.713 174.990 0.008 0.000 1.285 95 C CA -0.160 58.866 59.018 0.014 0.000 1.729 95 C CB -0.405 27.355 27.740 0.034 0.000 2.257 95 C HN 0.262 nan 8.230 nan 0.000 0.645 96 S N 0.262 115.970 115.700 0.013 0.000 2.588 96 S HA 0.770 5.242 4.470 0.004 0.000 0.275 96 S C -1.201 173.374 174.600 -0.041 0.000 1.130 96 S CA -0.314 57.880 58.200 -0.010 0.000 0.855 96 S CB 1.696 64.892 63.200 -0.008 0.000 1.116 96 S HN 0.779 nan 8.310 nan 0.000 0.472 97 V N 1.333 121.211 119.914 -0.061 0.000 2.304 97 V HA 0.503 4.625 4.120 0.004 0.000 0.278 97 V C -0.139 175.896 176.094 -0.097 0.000 1.018 97 V CA -0.864 61.392 62.300 -0.074 0.000 0.814 97 V CB 0.583 32.360 31.823 -0.076 0.000 1.021 97 V HN 0.769 nan 8.190 nan 0.000 0.440 98 V N 6.341 126.186 119.914 -0.115 0.000 2.555 98 V HA 0.352 4.474 4.120 0.004 0.000 0.286 98 V C 0.202 176.249 176.094 -0.078 0.000 1.044 98 V CA 0.012 62.230 62.300 -0.135 0.000 1.026 98 V CB 0.947 32.681 31.823 -0.148 0.000 0.981 98 V HN 0.687 nan 8.190 nan 0.000 0.480 99 L N 3.952 125.136 121.223 -0.065 0.000 2.341 99 L HA 0.685 5.028 4.340 0.004 0.000 0.267 99 L C 0.040 176.898 176.870 -0.021 0.000 1.009 99 L CA -0.355 54.462 54.840 -0.037 0.000 0.819 99 L CB 2.521 44.562 42.059 -0.031 0.000 1.323 99 L HN 0.602 nan 8.230 nan 0.000 0.425 100 T N 2.281 116.832 114.554 -0.006 0.000 2.887 100 T HA 0.673 5.026 4.350 0.004 0.000 0.288 100 T C -1.123 173.586 174.700 0.015 0.000 1.021 100 T CA -0.453 61.650 62.100 0.005 0.000 1.000 100 T CB 2.220 71.093 68.868 0.008 0.000 1.034 100 T HN 0.319 nan 8.240 nan 0.000 0.467 101 L N 2.611 123.845 121.223 0.020 0.000 2.439 101 L HA 0.524 4.867 4.340 0.004 0.000 0.270 101 L C -0.793 176.097 176.870 0.033 0.000 0.972 101 L CA -0.269 54.588 54.840 0.029 0.000 0.836 101 L CB 1.782 43.857 42.059 0.028 0.000 1.255 101 L HN 0.644 nan 8.230 nan 0.000 0.404 102 Q N 3.237 123.061 119.800 0.040 0.000 2.576 102 Q HA 1.007 5.349 4.340 0.004 0.000 0.249 102 Q C -1.229 174.811 176.000 0.067 0.000 1.041 102 Q CA -0.627 55.207 55.803 0.051 0.000 0.928 102 Q CB 2.234 30.999 28.738 0.045 0.000 1.302 102 Q HN 0.844 nan 8.270 nan 0.000 0.504 103 A N 0.541 123.420 122.820 0.098 0.000 2.448 103 A HA 0.446 4.768 4.320 0.004 0.000 0.288 103 A C -2.227 175.471 177.584 0.189 0.000 0.931 103 A CA -0.702 51.405 52.037 0.116 0.000 0.739 103 A CB 0.047 19.086 19.000 0.066 0.000 1.037 103 A HN 0.516 nan 8.150 nan 0.000 0.361 104 F N 1.526 121.478 119.950 0.004 0.000 2.601 104 F HA 0.702 5.231 4.527 0.003 0.000 0.309 104 F C 0.531 176.331 175.800 0.000 0.000 1.089 104 F CA 0.170 58.171 58.000 0.002 0.000 0.940 104 F CB 1.854 40.856 39.000 0.004 0.000 1.273 104 F HN 1.211 nan 8.300 nan 0.000 0.450 105 G N 3.372 111.628 108.800 -0.906 0.000 2.346 105 G HA2 0.264 4.226 3.960 0.004 0.000 0.275 105 G HA3 0.264 4.226 3.960 0.004 0.000 0.275 105 G C 0.022 174.449 174.900 -0.788 0.000 1.190 105 G CA 0.005 44.684 45.100 -0.702 0.000 1.015 105 G HN 0.849 nan 8.290 nan 0.000 0.441 106 E N 1.399 121.435 120.200 -0.273 0.000 2.152 106 E HA 0.079 4.431 4.350 0.004 0.000 0.195 106 E C 1.949 178.519 176.600 -0.050 0.000 0.934 106 E CA 0.775 57.141 56.400 -0.057 0.000 0.869 106 E CB 0.367 30.101 29.700 0.056 0.000 0.842 106 E HN 0.573 nan 8.360 nan 0.000 0.472 107 S N -0.727 114.938 115.700 -0.060 0.000 2.748 107 S HA 0.284 4.756 4.470 0.004 0.000 0.299 107 S C 0.870 175.442 174.600 -0.047 0.000 1.119 107 S CA -0.673 57.507 58.200 -0.033 0.000 0.997 107 S CB 0.887 64.078 63.200 -0.014 0.000 1.223 107 S HN -0.036 nan 8.310 nan 0.000 0.541 108 E N 1.468 121.651 120.200 -0.029 0.000 2.033 108 E HA 0.088 4.441 4.350 0.004 0.000 0.189 108 E C 0.832 177.413 176.600 -0.031 0.000 0.979 108 E CA 0.912 57.294 56.400 -0.029 0.000 0.802 108 E CB -1.114 28.576 29.700 -0.017 0.000 0.763 108 E HN 0.744 nan 8.360 nan 0.000 0.449 109 S N 1.605 117.292 115.700 -0.022 0.000 2.552 109 S HA 0.050 4.522 4.470 0.004 0.000 0.289 109 S C 0.391 174.973 174.600 -0.030 0.000 1.304 109 S CA -0.218 57.970 58.200 -0.020 0.000 1.063 109 S CB 0.262 63.458 63.200 -0.008 0.000 0.848 109 S HN -0.023 nan 8.310 nan 0.000 0.499 110 T N 3.707 118.241 114.554 -0.032 0.000 2.866 110 T HA 0.104 4.456 4.350 0.004 0.000 0.293 110 T C 0.389 175.065 174.700 -0.040 0.000 1.005 110 T CA 0.367 62.440 62.100 -0.045 0.000 1.162 110 T CB -0.211 68.631 68.868 -0.043 0.000 0.968 110 T HN 0.730 nan 8.240 nan 0.000 0.530 111 T N 5.978 120.495 114.554 -0.061 0.000 2.743 111 T HA 0.275 4.627 4.350 0.004 0.000 0.293 111 T C 0.552 175.209 174.700 -0.071 0.000 0.945 111 T CA -0.707 61.363 62.100 -0.050 0.000 1.030 111 T CB 0.442 69.269 68.868 -0.067 0.000 0.912 111 T HN 0.512 nan 8.240 nan 0.000 0.483 112 N N 1.085 119.746 118.700 -0.066 0.000 2.434 112 N HA 0.546 5.288 4.740 0.004 0.000 0.266 112 N C -0.998 174.388 175.510 -0.207 0.000 1.223 112 N CA -0.844 52.085 53.050 -0.202 0.000 0.972 112 N CB 0.984 39.271 38.487 -0.333 0.000 1.207 112 N HN 0.255 nan 8.380 nan 0.000 0.525 113 V N 2.213 121.925 119.914 -0.337 0.000 2.398 113 V HA 0.264 4.386 4.120 0.004 0.000 0.282 113 V C -1.066 174.849 176.094 -0.299 0.000 1.014 113 V CA -0.593 61.588 62.300 -0.198 0.000 0.838 113 V CB -0.109 31.658 31.823 -0.094 0.000 1.018 113 V HN 0.568 nan 8.190 nan 0.000 0.432 114 Y N 1.853 122.163 120.300 0.017 0.000 2.408 114 Y HA 0.252 4.804 4.550 0.004 0.000 0.324 114 Y C 1.885 177.797 175.900 0.019 0.000 1.302 114 Y CA 0.421 58.531 58.100 0.018 0.000 1.384 114 Y CB 1.362 39.831 38.460 0.016 0.000 1.367 114 Y HN 0.608 nan 8.280 nan 0.000 0.525 115 S N -0.281 115.539 115.700 0.200 0.000 2.527 115 S HA -0.100 4.373 4.470 0.004 0.000 0.222 115 S C 1.715 176.379 174.600 0.107 0.000 0.985 115 S CA 0.608 58.876 58.200 0.113 0.000 0.921 115 S CB -0.222 63.028 63.200 0.083 0.000 0.772 115 S HN 0.737 nan 8.310 nan 0.000 0.529 116 K N 1.152 121.630 120.400 0.130 0.000 2.281 116 K HA -0.140 4.182 4.320 0.004 0.000 0.203 116 K C 0.185 176.838 176.600 0.088 0.000 1.046 116 K CA 1.638 57.976 56.287 0.086 0.000 0.938 116 K CB -0.345 32.184 32.500 0.047 0.000 0.737 116 K HN 0.298 nan 8.250 nan 0.000 0.458 117 D N 0.759 121.228 120.400 0.115 0.000 2.336 117 D HA 0.070 4.712 4.640 0.004 0.000 0.229 117 D C 0.060 176.400 176.300 0.066 0.000 1.061 117 D CA 0.273 54.328 54.000 0.091 0.000 0.875 117 D CB 0.066 40.928 40.800 0.103 0.000 0.904 117 D HN 0.164 nan 8.370 nan 0.000 0.525 118 L N 0.085 121.346 121.223 0.062 0.000 2.399 118 L HA 0.382 4.724 4.340 0.004 0.000 0.266 118 L C -0.147 176.749 176.870 0.043 0.000 1.114 118 L CA -0.485 54.382 54.840 0.045 0.000 0.804 118 L CB 1.671 43.754 42.059 0.039 0.000 1.146 118 L HN -0.262 nan 8.230 nan 0.000 0.451 119 V N 3.971 123.903 119.914 0.029 0.000 2.569 119 V HA 0.347 4.469 4.120 0.004 0.000 0.301 119 V C 0.082 176.181 176.094 0.008 0.000 1.044 119 V CA -0.648 61.668 62.300 0.026 0.000 0.874 119 V CB 2.010 33.849 31.823 0.026 0.000 1.002 119 V HN 0.424 nan 8.190 nan 0.000 0.424 120 I N 5.121 125.693 120.570 0.003 0.000 2.938 120 I HA 0.265 4.438 4.170 0.004 0.000 0.285 120 I C 0.888 176.997 176.117 -0.013 0.000 1.182 120 I CA 0.299 61.584 61.300 -0.024 0.000 1.388 120 I CB 0.842 38.813 38.000 -0.048 0.000 1.390 120 I HN 0.412 nan 8.210 nan 0.000 0.600 121 V N 0.653 120.553 119.914 -0.023 0.000 3.157 121 V HA 0.000 4.122 4.120 0.004 0.000 0.253 121 V C 0.732 176.819 176.094 -0.012 0.000 1.637 121 V CA 0.300 62.593 62.300 -0.012 0.000 1.058 121 V CB 0.169 31.986 31.823 -0.010 0.000 0.917 121 V HN 0.857 nan 8.190 nan 0.000 0.417 122 S N 1.507 117.193 115.700 -0.023 0.000 2.617 122 S HA 0.368 4.840 4.470 0.004 0.000 0.269 122 S C -0.061 174.531 174.600 -0.012 0.000 1.292 122 S CA -0.130 58.061 58.200 -0.014 0.000 1.010 122 S CB 0.935 64.122 63.200 -0.021 0.000 0.944 122 S HN 0.403 nan 8.310 nan 0.000 0.536 123 N N 1.032 119.731 118.700 -0.002 0.000 2.440 123 N HA 0.053 4.795 4.740 0.004 0.000 0.265 123 N C 0.743 176.248 175.510 -0.008 0.000 1.239 123 N CA -0.025 53.025 53.050 -0.001 0.000 0.909 123 N CB -0.146 38.345 38.487 0.006 0.000 1.066 123 N HN 0.702 nan 8.380 nan 0.000 0.474 124 L N 3.490 124.706 121.223 -0.011 0.000 2.313 124 L HA 0.017 4.359 4.340 0.004 0.000 0.214 124 L C 0.803 177.670 176.870 -0.006 0.000 1.119 124 L CA 0.322 55.152 54.840 -0.018 0.000 0.809 124 L CB -0.442 41.606 42.059 -0.019 0.000 0.933 124 L HN 0.756 nan 8.230 nan 0.000 0.449 125 M N -0.388 119.213 119.600 0.001 0.000 2.576 125 M HA -0.210 4.272 4.480 0.004 0.000 0.200 125 M C 0.970 177.274 176.300 0.007 0.000 0.487 125 M CA 0.671 55.974 55.300 0.004 0.000 0.553 125 M CB -2.790 29.812 32.600 0.003 0.000 2.042 125 M HN 0.435 nan 8.290 nan 0.000 0.758 126 G N 1.328 110.135 108.800 0.013 0.000 2.283 126 G HA2 -0.318 3.644 3.960 0.004 0.000 0.280 126 G HA3 -0.318 3.644 3.960 0.004 0.000 0.280 126 G C 0.220 175.133 174.900 0.020 0.000 1.029 126 G CA 0.969 46.081 45.100 0.021 0.000 0.840 126 G HN 0.905 nan 8.290 nan 0.000 0.505 127 R N -1.249 119.259 120.500 0.013 0.000 2.573 127 R HA 0.555 4.897 4.340 0.004 0.000 0.272 127 R C -0.289 176.026 176.300 0.025 0.000 1.009 127 R CA -0.944 55.163 56.100 0.012 0.000 1.059 127 R CB 0.767 31.064 30.300 -0.004 0.000 1.112 127 R HN 0.058 nan 8.270 nan 0.000 0.517 128 N N 1.663 120.385 118.700 0.038 0.000 2.482 128 N HA 0.272 5.014 4.740 0.004 0.000 0.242 128 N C -1.604 173.936 175.510 0.051 0.000 1.100 128 N CA -0.315 52.784 53.050 0.081 0.000 0.946 128 N CB 0.022 38.558 38.487 0.081 0.000 1.227 128 N HN 0.577 nan 8.380 nan 0.000 0.508 129 I N 0.742 121.307 120.570 -0.008 0.000 2.787 129 I HA 0.385 4.557 4.170 0.004 0.000 0.294 129 I C 0.729 176.718 176.117 -0.213 0.000 1.365 129 I CA -0.325 60.932 61.300 -0.072 0.000 1.029 129 I CB 2.108 40.067 38.000 -0.069 0.000 1.313 129 I HN 0.530 nan 8.210 nan 0.000 0.431 130 G N 3.178 111.902 108.800 -0.128 0.000 2.155 130 G HA2 -0.227 3.735 3.960 0.004 0.000 0.257 130 G HA3 -0.227 3.735 3.960 0.004 0.000 0.257 130 G C 0.190 174.978 174.900 -0.187 0.000 0.983 130 G CA -0.008 45.005 45.100 -0.145 0.000 0.676 130 G HN 0.668 nan 8.290 nan 0.000 0.528 131 H N 1.042 120.118 119.070 0.009 0.000 2.944 131 H HA 0.274 4.833 4.556 0.005 0.000 0.278 131 H C -2.240 173.095 175.328 0.013 0.000 1.083 131 H CA -1.498 54.556 56.048 0.010 0.000 1.479 131 H CB 0.749 30.516 29.762 0.008 0.000 1.486 131 H HN 0.151 nan 8.280 nan 0.000 0.493 132 P HA 0.009 nan 4.420 nan 0.000 0.265 132 P C 0.473 177.820 177.300 0.078 0.000 1.222 132 P CA 0.091 63.235 63.100 0.074 0.000 0.767 132 P CB 0.178 31.915 31.700 0.061 0.000 0.801 133 I N 4.538 125.147 120.570 0.065 0.000 2.692 133 I HA 0.042 4.214 4.170 0.004 0.000 0.284 133 I C 0.659 176.799 176.117 0.039 0.000 1.159 133 I CA 0.499 61.830 61.300 0.052 0.000 1.423 133 I CB 0.220 38.248 38.000 0.046 0.000 1.380 133 I HN 0.165 nan 8.210 nan 0.000 0.580 134 I N 5.661 126.246 120.570 0.026 0.000 2.509 134 I HA 0.303 4.475 4.170 0.004 0.000 0.293 134 I C 0.011 176.134 176.117 0.010 0.000 1.020 134 I CA -0.409 60.901 61.300 0.015 0.000 1.088 134 I CB 1.579 39.579 38.000 0.000 0.000 1.267 134 I HN 0.694 nan 8.210 nan 0.000 0.430 135 Q N 0.766 120.572 119.800 0.010 0.000 2.245 135 Q HA 0.080 4.422 4.340 0.004 0.000 0.250 135 Q C 0.029 176.029 176.000 0.001 0.000 0.830 135 Q CA -0.195 55.613 55.803 0.007 0.000 0.950 135 Q CB 0.844 29.591 28.738 0.015 0.000 1.124 135 Q HN 0.607 nan 8.270 nan 0.000 0.502 136 D N 1.925 122.324 120.400 -0.002 0.000 2.793 136 D HA -0.147 4.495 4.640 0.004 0.000 0.230 136 D C 0.936 177.219 176.300 -0.027 0.000 1.139 136 D CA 0.587 54.577 54.000 -0.015 0.000 0.838 136 D CB 0.803 41.584 40.800 -0.031 0.000 1.149 136 D HN 0.088 nan 8.370 nan 0.000 0.526 137 K N 3.933 124.319 120.400 -0.023 0.000 2.097 137 K HA -0.212 4.110 4.320 0.004 0.000 0.206 137 K C 1.183 177.760 176.600 -0.038 0.000 1.049 137 K CA 1.315 57.587 56.287 -0.024 0.000 0.933 137 K CB 0.121 32.612 32.500 -0.016 0.000 0.717 137 K HN 0.377 nan 8.250 nan 0.000 0.442 138 E N -0.732 119.436 120.200 -0.054 0.000 2.153 138 E HA -0.057 4.295 4.350 0.004 0.000 0.194 138 E C 0.999 177.540 176.600 -0.099 0.000 0.988 138 E CA 1.259 57.611 56.400 -0.079 0.000 0.811 138 E CB -0.125 29.511 29.700 -0.107 0.000 0.746 138 E HN 0.629 nan 8.360 nan 0.000 0.466 139 G N 0.428 109.168 108.800 -0.100 0.000 2.145 139 G HA2 -0.175 3.787 3.960 0.004 0.000 0.176 139 G HA3 -0.175 3.787 3.960 0.004 0.000 0.176 139 G C -0.677 174.145 174.900 -0.130 0.000 1.013 139 G CA -0.269 44.776 45.100 -0.091 0.000 0.689 139 G HN 0.149 nan 8.290 nan 0.000 0.506 140 N N 0.879 119.461 118.700 -0.197 0.000 2.524 140 N HA 0.514 5.256 4.740 0.004 0.000 0.261 140 N C 0.514 175.979 175.510 -0.076 0.000 0.998 140 N CA 0.121 52.995 53.050 -0.293 0.000 0.915 140 N CB 1.714 39.630 38.487 -0.952 0.000 1.187 140 N HN 0.466 nan 8.380 nan 0.000 0.507 141 G N 1.079 109.901 108.800 0.037 0.000 2.313 141 G HA2 0.327 4.289 3.960 0.004 0.000 0.250 141 G HA3 0.327 4.289 3.960 0.004 0.000 0.250 141 G C 0.787 175.787 174.900 0.167 0.000 1.281 141 G CA 0.120 45.273 45.100 0.088 0.000 0.917 141 G HN 0.452 nan 8.290 nan 0.000 0.501 142 V N 1.650 121.642 119.914 0.131 0.000 0.691 142 V HA -0.216 3.906 4.120 0.004 0.000 0.092 142 V C -0.257 175.955 176.094 0.198 0.000 0.767 142 V CA 1.859 64.234 62.300 0.126 0.000 3.096 142 V CB -0.606 31.264 31.823 0.079 0.000 0.181 142 V HN 1.982 nan 8.190 nan 0.000 0.060 143 L N 0.481 121.765 121.223 0.101 0.000 2.680 143 L HA 0.470 4.812 4.340 0.004 0.000 0.260 143 L C 0.013 176.859 176.870 -0.041 0.000 0.975 143 L CA 0.091 54.920 54.840 -0.019 0.000 0.920 143 L CB 0.847 42.881 42.059 -0.042 0.000 1.234 143 L HN 0.579 nan 8.230 nan 0.000 0.429 144 I N 1.513 122.046 120.570 -0.062 0.000 2.163 144 I HA -0.047 4.125 4.170 0.004 0.000 0.240 144 I C 0.874 176.976 176.117 -0.024 0.000 1.081 144 I CA 1.560 62.849 61.300 -0.019 0.000 1.353 144 I CB 0.281 38.275 38.000 -0.009 0.000 1.054 144 I HN 0.812 nan 8.210 nan 0.000 0.407 145 C N -0.695 118.550 119.300 -0.091 0.000 3.259 145 C HA 0.411 4.873 4.460 0.004 0.000 0.344 145 C C -1.154 173.758 174.990 -0.129 0.000 1.401 145 C CA -0.908 58.060 59.018 -0.083 0.000 1.219 145 C CB 1.496 29.207 27.740 -0.048 0.000 1.521 145 C HN 0.297 nan 8.230 nan 0.000 0.455 146 K N 1.282 121.616 120.400 -0.110 0.000 2.435 146 K HA 0.903 5.225 4.320 0.004 0.000 0.251 146 K C -1.746 174.796 176.600 -0.098 0.000 0.954 146 K CA -0.516 55.702 56.287 -0.114 0.000 0.820 146 K CB 1.871 34.308 32.500 -0.105 0.000 1.292 146 K HN 0.622 nan 8.250 nan 0.000 0.436 147 L N 1.390 122.554 121.223 -0.099 0.000 2.445 147 L HA 0.566 4.908 4.340 0.004 0.000 0.262 147 L C -0.364 176.439 176.870 -0.112 0.000 0.974 147 L CA -0.904 53.871 54.840 -0.107 0.000 0.822 147 L CB 2.103 44.090 42.059 -0.121 0.000 1.339 147 L HN 0.494 nan 8.230 nan 0.000 0.409 148 R N 1.137 121.567 120.500 -0.117 0.000 2.797 148 R HA 0.376 4.718 4.340 0.004 0.000 0.251 148 R C 1.000 177.204 176.300 -0.161 0.000 1.107 148 R CA -0.683 55.350 56.100 -0.113 0.000 1.084 148 R CB 1.375 31.623 30.300 -0.085 0.000 1.205 148 R HN 0.634 nan 8.270 nan 0.000 0.515 149 K N 0.222 120.537 120.400 -0.141 0.000 2.067 149 K HA -0.229 4.094 4.320 0.004 0.000 0.226 149 K C 0.916 177.334 176.600 -0.303 0.000 1.046 149 K CA 2.484 58.667 56.287 -0.175 0.000 0.967 149 K CB -0.555 31.886 32.500 -0.098 0.000 0.749 149 K HN 0.750 nan 8.250 nan 0.000 0.456 150 G N 1.015 109.676 108.800 -0.232 0.000 4.291 150 G HA2 0.154 4.116 3.960 0.004 0.000 0.304 150 G HA3 0.154 4.116 3.960 0.004 0.000 0.304 150 G C -0.799 174.001 174.900 -0.166 0.000 1.264 150 G CA -0.341 44.622 45.100 -0.228 0.000 1.039 150 G HN 0.298 nan 8.290 nan 0.000 0.578 151 Q N 0.652 120.275 119.800 -0.296 0.000 2.363 151 Q HA 0.332 4.675 4.340 0.004 0.000 0.265 151 Q C -0.312 175.681 176.000 -0.012 0.000 1.032 151 Q CA -0.481 55.263 55.803 -0.098 0.000 0.746 151 Q CB 2.190 30.869 28.738 -0.098 0.000 1.237 151 Q HN 0.381 nan 8.270 nan 0.000 0.475 152 E N 1.380 121.691 120.200 0.186 0.000 4.395 152 E HA 0.361 4.713 4.350 0.004 0.000 0.464 152 E C -0.759 175.910 176.600 0.115 0.000 1.522 152 E CA -0.223 56.330 56.400 0.255 0.000 2.845 152 E CB 0.458 30.296 29.700 0.229 0.000 1.408 152 E HN 0.326 nan 8.360 nan 0.000 0.692 153 L N 0.617 121.899 121.223 0.098 0.000 5.191 153 L HA 0.159 4.501 4.340 0.004 0.000 0.247 153 L C -2.020 174.883 176.870 0.055 0.000 1.137 153 L CA 0.048 54.924 54.840 0.060 0.000 1.068 153 L CB 0.402 42.488 42.059 0.045 0.000 1.770 153 L HN 0.288 nan 8.230 nan 0.000 0.486 154 K N 5.246 125.672 120.400 0.043 0.000 2.579 154 K HA 0.803 5.125 4.320 0.004 0.000 0.225 154 K C -1.663 174.954 176.600 0.029 0.000 0.992 154 K CA -0.121 56.187 56.287 0.035 0.000 1.018 154 K CB 0.521 33.039 32.500 0.030 0.000 1.249 154 K HN 0.602 nan 8.250 nan 0.000 0.489 155 L N 1.797 123.036 121.223 0.026 0.000 2.319 155 L HA 0.662 5.004 4.340 0.004 0.000 0.267 155 L C -0.407 176.471 176.870 0.014 0.000 1.011 155 L CA -0.996 53.857 54.840 0.021 0.000 0.818 155 L CB 2.464 44.536 42.059 0.021 0.000 1.316 155 L HN 0.447 nan 8.230 nan 0.000 0.432 156 T N -0.808 113.752 114.554 0.009 0.000 3.135 156 T HA 0.259 4.611 4.350 0.004 0.000 0.357 156 T C -0.613 174.076 174.700 -0.018 0.000 1.112 156 T CA -0.483 61.616 62.100 -0.002 0.000 1.290 156 T CB 0.208 69.080 68.868 0.007 0.000 1.018 156 T HN 0.461 nan 8.240 nan 0.000 0.527 157 C N 3.204 122.487 119.300 -0.028 0.000 2.349 157 C HA 0.521 4.984 4.460 0.004 0.000 0.348 157 C C 1.017 175.965 174.990 -0.071 0.000 1.223 157 C CA -1.206 57.790 59.018 -0.038 0.000 1.746 157 C CB -1.222 26.501 27.740 -0.029 0.000 2.360 157 C HN 0.694 nan 8.230 nan 0.000 0.533 158 V N 3.002 122.862 119.914 -0.090 0.000 2.530 158 V HA 0.559 4.682 4.120 0.004 0.000 0.282 158 V C 0.615 176.686 176.094 -0.038 0.000 1.048 158 V CA -0.125 62.094 62.300 -0.134 0.000 0.997 158 V CB 0.682 32.391 31.823 -0.190 0.000 0.987 158 V HN 0.998 nan 8.190 nan 0.000 0.477 159 A N 5.359 128.164 122.820 -0.025 0.000 2.304 159 A HA 0.720 5.042 4.320 0.004 0.000 0.314 159 A C -0.158 177.468 177.584 0.068 0.000 1.187 159 A CA -0.799 51.264 52.037 0.044 0.000 0.810 159 A CB 0.680 19.695 19.000 0.025 0.000 1.183 159 A HN 0.861 nan 8.150 nan 0.000 0.487 160 K N 1.444 121.936 120.400 0.153 0.000 2.238 160 K HA 0.434 4.756 4.320 0.004 0.000 0.239 160 K C -0.472 176.144 176.600 0.027 0.000 0.987 160 K CA -0.910 55.433 56.287 0.093 0.000 0.857 160 K CB 2.203 34.768 32.500 0.108 0.000 1.154 160 K HN 0.640 nan 8.250 nan 0.000 0.439 161 K N 0.742 121.076 120.400 -0.110 0.000 2.322 161 K HA 0.255 4.577 4.320 0.004 0.000 0.283 161 K C -0.370 175.897 176.600 -0.555 0.000 1.042 161 K CA -0.046 56.080 56.287 -0.268 0.000 0.958 161 K CB 0.630 32.941 32.500 -0.315 0.000 0.984 161 K HN 0.808 nan 8.250 nan 0.000 0.473 162 G N 2.827 110.963 108.800 -1.106 0.000 2.788 162 G HA2 0.623 4.585 3.960 0.004 0.000 0.293 162 G HA3 0.623 4.585 3.960 0.004 0.000 0.293 162 G C -1.520 173.000 174.900 -0.634 0.000 1.392 162 G CA -0.931 43.206 45.100 -1.604 0.000 0.810 162 G HN 0.548 nan 8.290 nan 0.000 0.508 163 I N -1.327 119.122 120.570 -0.201 0.000 2.769 163 I HA 0.634 4.806 4.170 0.004 0.000 0.298 163 I C 1.284 177.614 176.117 0.355 0.000 1.128 163 I CA -0.758 60.630 61.300 0.148 0.000 1.031 163 I CB 1.846 39.891 38.000 0.075 0.000 1.235 163 I HN 0.673 nan 8.210 nan 0.000 0.423 164 A N 3.214 126.215 122.820 0.301 0.000 2.009 164 A HA -0.230 4.092 4.320 0.004 0.000 0.222 164 A C 1.966 179.657 177.584 0.178 0.000 1.175 164 A CA 1.880 54.059 52.037 0.236 0.000 0.651 164 A CB -0.666 18.427 19.000 0.154 0.000 0.815 164 A HN 0.820 nan 8.150 nan 0.000 0.459 165 K N -1.131 119.357 120.400 0.147 0.000 2.442 165 K HA -0.067 4.255 4.320 0.004 0.000 0.198 165 K C 1.575 178.254 176.600 0.132 0.000 1.042 165 K CA 1.127 57.477 56.287 0.104 0.000 0.958 165 K CB 0.004 32.544 32.500 0.065 0.000 0.766 165 K HN 0.655 nan 8.250 nan 0.000 0.474 166 E N -0.755 119.589 120.200 0.240 0.000 2.490 166 E HA 0.014 4.367 4.350 0.004 0.000 0.209 166 E C -0.913 175.938 176.600 0.420 0.000 0.971 166 E CA 0.067 56.657 56.400 0.317 0.000 0.988 166 E CB 0.570 30.497 29.700 0.378 0.000 1.029 166 E HN 0.218 nan 8.360 nan 0.000 0.496 167 H N -2.499 116.709 119.070 0.230 0.000 2.907 167 H HA 0.118 4.676 4.556 0.003 0.000 0.283 167 H C -0.531 174.805 175.328 0.013 0.000 1.210 167 H CA 0.272 56.350 56.048 0.050 0.000 1.747 167 H CB 0.323 30.002 29.762 -0.138 0.000 2.151 167 H HN -0.023 nan 8.280 nan 0.000 0.477 168 A N 4.470 127.314 122.820 0.041 0.000 2.248 168 A HA -0.093 4.229 4.320 0.004 0.000 0.210 168 A C 2.003 179.665 177.584 0.129 0.000 1.174 168 A CA 1.083 53.173 52.037 0.087 0.000 0.750 168 A CB -0.532 18.462 19.000 -0.011 0.000 0.780 168 A HN 0.709 nan 8.150 nan 0.000 0.478 169 K N -1.285 119.244 120.400 0.216 0.000 2.001 169 K HA -0.129 4.193 4.320 0.004 0.000 0.208 169 K C 1.098 177.625 176.600 -0.121 0.000 1.048 169 K CA 1.079 57.268 56.287 -0.163 0.000 0.932 169 K CB -0.355 31.772 32.500 -0.622 0.000 0.715 169 K HN 0.503 nan 8.250 nan 0.000 0.437 170 W N 2.894 124.233 121.300 0.065 0.000 3.391 170 W HA 0.230 4.890 4.660 0.001 0.000 0.275 170 W C 0.402 176.953 176.519 0.055 0.000 1.318 170 W CA 0.018 57.392 57.345 0.048 0.000 1.665 170 W CB -0.992 28.501 29.460 0.055 0.000 1.078 170 W HN 0.188 nan 8.180 nan 0.000 0.732 171 G N 2.289 111.218 108.800 0.215 0.000 2.370 171 G HA2 0.308 4.271 3.960 0.004 0.000 0.272 171 G HA3 0.308 4.271 3.960 0.004 0.000 0.272 171 G C -2.039 172.931 174.900 0.116 0.000 1.208 171 G CA -0.647 44.542 45.100 0.147 0.000 0.856 171 G HN -0.116 nan 8.290 nan 0.000 0.500 172 P HA 0.354 nan 4.420 nan 0.000 0.285 172 P C 0.388 177.730 177.300 0.070 0.000 1.758 172 P CA -0.017 63.134 63.100 0.084 0.000 1.278 172 P CB 1.373 33.124 31.700 0.084 0.000 1.620 173 A N -0.540 122.321 122.820 0.069 0.000 1.878 173 A HA 0.694 5.016 4.320 0.004 0.000 0.201 173 A C 1.344 178.963 177.584 0.059 0.000 1.684 173 A CA 1.244 53.321 52.037 0.066 0.000 1.113 173 A CB -0.363 18.681 19.000 0.073 0.000 1.131 173 A HN 0.221 nan 8.150 nan 0.000 0.472 174 A N -0.479 122.373 122.820 0.053 0.000 5.022 174 A HA 0.083 4.405 4.320 0.004 0.000 0.312 174 A C 1.050 178.661 177.584 0.046 0.000 1.965 174 A CA 1.711 53.775 52.037 0.045 0.000 0.712 174 A CB -1.928 17.096 19.000 0.040 0.000 1.305 174 A HN 2.335 nan 8.150 nan 0.000 0.364 175 A N -0.344 122.504 122.820 0.047 0.000 2.273 175 A HA 0.697 5.019 4.320 0.004 0.000 0.315 175 A C -0.396 177.222 177.584 0.057 0.000 1.256 175 A CA 0.094 52.159 52.037 0.047 0.000 0.851 175 A CB 0.347 19.369 19.000 0.038 0.000 1.172 175 A HN 1.058 nan 8.150 nan 0.000 0.508 176 I N 3.029 123.641 120.570 0.069 0.000 2.405 176 I HA 0.170 4.342 4.170 0.004 0.000 0.280 176 I C 0.015 176.197 176.117 0.109 0.000 1.027 176 I CA -0.136 61.217 61.300 0.087 0.000 1.161 176 I CB 1.366 39.434 38.000 0.114 0.000 1.300 176 I HN 0.724 nan 8.210 nan 0.000 0.463 177 E N 6.434 126.684 120.200 0.083 0.000 2.398 177 E HA 0.257 4.609 4.350 0.004 0.000 0.263 177 E C -0.927 175.781 176.600 0.181 0.000 1.046 177 E CA 0.166 56.629 56.400 0.104 0.000 0.908 177 E CB 1.384 31.118 29.700 0.056 0.000 0.963 177 E HN 0.440 nan 8.360 nan 0.000 0.431 178 F N 1.947 121.914 119.950 0.029 0.000 3.306 178 F HA 0.151 4.680 4.527 0.004 0.000 0.370 178 F C -1.249 174.604 175.800 0.089 0.000 1.251 178 F CA -0.361 57.684 58.000 0.075 0.000 1.276 178 F CB 0.941 39.992 39.000 0.085 0.000 1.682 178 F HN 0.425 nan 8.300 nan 0.000 0.697 179 E N 5.403 125.871 120.200 0.447 0.000 2.317 179 E HA 0.408 4.760 4.350 0.004 0.000 0.270 179 E C -2.001 174.761 176.600 0.270 0.000 0.885 179 E CA -0.825 55.754 56.400 0.299 0.000 0.760 179 E CB 2.527 32.268 29.700 0.070 0.000 1.227 179 E HN 0.562 nan 8.360 nan 0.000 0.434 180 Y N 1.190 121.575 120.300 0.142 0.000 2.406 180 Y HA 0.487 5.039 4.550 0.004 0.000 0.340 180 Y C -0.891 174.944 175.900 -0.109 0.000 0.975 180 Y CA -1.449 56.609 58.100 -0.070 0.000 1.056 180 Y CB 1.173 39.443 38.460 -0.317 0.000 1.210 180 Y HN 0.604 nan 8.280 nan 0.000 0.448 181 D N 4.611 125.077 120.400 0.110 0.000 4.201 181 D HA -0.145 4.497 4.640 0.004 0.000 0.238 181 D C -1.975 174.315 176.300 -0.016 0.000 1.070 181 D CA 0.642 54.696 54.000 0.091 0.000 1.208 181 D CB 0.364 41.274 40.800 0.182 0.000 0.825 181 D HN 0.501 nan 8.370 nan 0.000 0.404 182 P HA -0.136 nan 4.420 nan 0.000 0.211 182 P C 0.645 177.828 177.300 -0.195 0.000 1.179 182 P CA 1.205 64.147 63.100 -0.263 0.000 0.910 182 P CB -0.198 31.219 31.700 -0.472 0.000 0.785 183 W N 0.231 121.478 121.300 -0.089 0.000 2.170 183 W HA 0.255 4.918 4.660 0.004 0.000 0.336 183 W C 0.905 177.406 176.519 -0.030 0.000 1.283 183 W CA -0.612 56.685 57.345 -0.079 0.000 1.224 183 W CB -1.154 28.266 29.460 -0.067 0.000 1.132 183 W HN -0.074 nan 8.180 nan 0.000 0.571 184 N N 2.440 121.259 118.700 0.198 0.000 3.103 184 N HA 0.005 4.748 4.740 0.004 0.000 0.305 184 N C 0.981 176.616 175.510 0.208 0.000 1.232 184 N CA 0.162 53.324 53.050 0.188 0.000 1.190 184 N CB -0.074 38.521 38.487 0.181 0.000 1.461 184 N HN 0.410 nan 8.380 nan 0.000 0.538 185 K N 0.048 120.580 120.400 0.220 0.000 2.097 185 K HA -0.069 4.253 4.320 0.004 0.000 0.206 185 K C 1.067 177.841 176.600 0.290 0.000 1.049 185 K CA 1.010 57.415 56.287 0.197 0.000 0.933 185 K CB 0.184 32.763 32.500 0.130 0.000 0.717 185 K HN 0.241 nan 8.250 nan 0.000 0.442 186 L N 1.158 122.574 121.223 0.321 0.000 2.313 186 L HA -0.020 4.323 4.340 0.004 0.000 0.214 186 L C 0.104 177.284 176.870 0.517 0.000 1.119 186 L CA 1.039 56.158 54.840 0.466 0.000 0.809 186 L CB -0.311 42.061 42.059 0.521 0.000 0.933 186 L HN 0.093 nan 8.230 nan 0.000 0.449 187 K N -0.046 120.564 120.400 0.350 0.000 3.419 187 K HA -0.272 4.050 4.320 0.004 0.000 0.272 187 K C 0.467 177.176 176.600 0.182 0.000 0.973 187 K CA 0.399 56.796 56.287 0.183 0.000 0.749 187 K CB -1.958 30.523 32.500 -0.031 0.000 1.403 187 K HN 0.530 nan 8.250 nan 0.000 0.456 188 H N -0.768 118.377 119.070 0.125 0.000 2.563 188 H HA 0.034 4.592 4.556 0.004 0.000 0.264 188 H C 0.620 175.970 175.328 0.036 0.000 0.957 188 H CA 0.611 56.729 56.048 0.117 0.000 1.173 188 H CB 0.840 30.727 29.762 0.208 0.000 1.420 188 H HN 0.243 nan 8.280 nan 0.000 0.551 189 T N 0.019 114.643 114.554 0.116 0.000 2.940 189 T HA 0.168 4.521 4.350 0.004 0.000 0.288 189 T C -0.666 174.032 174.700 -0.003 0.000 1.045 189 T CA -0.763 61.324 62.100 -0.022 0.000 1.018 189 T CB 2.694 71.461 68.868 -0.168 0.000 1.151 189 T HN 0.110 nan 8.240 nan 0.000 0.529 190 D N 0.837 121.207 120.400 -0.050 0.000 2.575 190 D HA 0.214 4.857 4.640 0.004 0.000 0.250 190 D C -1.114 175.191 176.300 0.008 0.000 1.279 190 D CA -0.386 53.626 54.000 0.020 0.000 0.925 190 D CB 0.733 41.548 40.800 0.025 0.000 1.261 190 D HN 0.347 nan 8.370 nan 0.000 0.567 191 Y N 1.691 121.945 120.300 -0.076 0.000 2.597 191 Y HA 0.102 4.654 4.550 0.004 0.000 0.336 191 Y C 0.492 176.546 175.900 0.256 0.000 1.216 191 Y CA 0.112 58.155 58.100 -0.094 0.000 1.463 191 Y CB 0.612 38.910 38.460 -0.270 0.000 1.303 191 Y HN 0.391 nan 8.280 nan 0.000 0.576 192 W N 6.393 127.884 121.300 0.318 0.000 2.381 192 W HA 0.498 5.160 4.660 0.004 0.000 0.329 192 W C -1.229 175.694 176.519 0.672 0.000 1.157 192 W CA -0.657 56.948 57.345 0.433 0.000 1.240 192 W CB 0.610 30.269 29.460 0.331 0.000 1.199 192 W HN 0.513 nan 8.180 nan 0.000 0.579 193 Y N 1.134 121.463 120.300 0.048 0.000 2.871 193 Y HA 0.446 4.998 4.550 0.004 0.000 0.331 193 Y C -0.218 175.519 175.900 -0.272 0.000 1.378 193 Y CA -0.994 57.176 58.100 0.117 0.000 1.079 193 Y CB 1.097 39.674 38.460 0.195 0.000 1.441 193 Y HN 0.443 nan 8.280 nan 0.000 0.446 194 E N -0.436 119.730 120.200 -0.057 0.000 2.564 194 E HA 0.149 4.501 4.350 0.004 0.000 0.203 194 E C 0.537 177.140 176.600 0.005 0.000 0.867 194 E CA 0.370 56.662 56.400 -0.181 0.000 1.250 194 E CB 0.806 30.490 29.700 -0.027 0.000 1.215 194 E HN 0.675 nan 8.360 nan 0.000 0.566 195 Q N 0.252 120.186 119.800 0.224 0.000 2.243 195 Q HA 0.176 4.518 4.340 0.004 0.000 0.167 195 Q C -0.672 175.482 176.000 0.255 0.000 0.619 195 Q CA 0.040 55.971 55.803 0.213 0.000 0.745 195 Q CB 0.767 29.572 28.738 0.113 0.000 1.071 195 Q HN -0.112 nan 8.270 nan 0.000 0.502 196 D N -0.367 120.132 120.400 0.164 0.000 2.249 196 D HA 0.171 4.813 4.640 0.004 0.000 0.246 196 D C -0.066 176.290 176.300 0.094 0.000 1.114 196 D CA 0.086 54.135 54.000 0.082 0.000 0.854 196 D CB 1.520 42.354 40.800 0.056 0.000 1.132 196 D HN 0.140 nan 8.370 nan 0.000 0.461 197 S N 2.180 117.844 115.700 -0.060 0.000 2.515 197 S HA -0.040 4.432 4.470 0.004 0.000 0.231 197 S C 1.629 176.254 174.600 0.042 0.000 0.987 197 S CA 1.013 59.206 58.200 -0.012 0.000 0.936 197 S CB 0.023 63.057 63.200 -0.275 0.000 0.766 197 S HN 0.520 nan 8.310 nan 0.000 0.528 198 A N 0.786 123.608 122.820 0.004 0.000 2.044 198 A HA 0.284 4.606 4.320 0.004 0.000 0.213 198 A C 1.953 179.569 177.584 0.053 0.000 1.169 198 A CA 0.309 52.350 52.037 0.008 0.000 0.724 198 A CB -0.066 18.932 19.000 -0.002 0.000 0.840 198 A HN 0.399 nan 8.150 nan 0.000 0.463 199 K N -0.547 119.894 120.400 0.068 0.000 2.404 199 K HA 0.121 4.444 4.320 0.004 0.000 0.194 199 K C 0.662 177.304 176.600 0.071 0.000 1.023 199 K CA 0.439 56.762 56.287 0.060 0.000 1.094 199 K CB 0.396 32.926 32.500 0.050 0.000 0.841 199 K HN 0.578 nan 8.250 nan 0.000 0.523 200 E N -1.143 119.130 120.200 0.122 0.000 2.639 200 E HA 0.064 4.416 4.350 0.004 0.000 0.225 200 E C -0.860 175.759 176.600 0.031 0.000 0.921 200 E CA -0.200 56.261 56.400 0.101 0.000 1.184 200 E CB 0.686 30.508 29.700 0.203 0.000 1.160 200 E HN 0.056 nan 8.360 nan 0.000 0.547 201 W N 1.612 122.955 121.300 0.071 0.000 2.799 201 W HA 0.441 5.103 4.660 0.004 0.000 0.349 201 W C -2.344 174.173 176.519 -0.003 0.000 1.100 201 W CA -1.699 55.693 57.345 0.080 0.000 1.174 201 W CB 0.910 30.479 29.460 0.183 0.000 1.427 201 W HN -0.137 nan 8.180 nan 0.000 0.547 202 P HA 0.230 nan 4.420 nan 0.000 0.294 202 P C -1.202 176.102 177.300 0.007 0.000 1.294 202 P CA -0.634 62.511 63.100 0.076 0.000 0.827 202 P CB 1.236 32.962 31.700 0.043 0.000 0.992 203 Q N 1.240 120.986 119.800 -0.091 0.000 2.247 203 Q HA 0.161 4.503 4.340 0.004 0.000 0.288 203 Q C 0.360 176.239 176.000 -0.202 0.000 1.079 203 Q CA 0.186 55.852 55.803 -0.229 0.000 0.932 203 Q CB 0.210 28.791 28.738 -0.261 0.000 1.133 203 Q HN 0.534 nan 8.270 nan 0.000 0.377 204 S N 1.938 117.484 115.700 -0.258 0.000 2.565 204 S HA 0.088 4.561 4.470 0.004 0.000 0.276 204 S C 0.869 175.313 174.600 -0.260 0.000 1.326 204 S CA -0.755 57.317 58.200 -0.214 0.000 1.045 204 S CB 1.536 64.604 63.200 -0.220 0.000 0.918 204 S HN 0.804 nan 8.310 nan 0.000 0.505 205 K N 2.298 122.584 120.400 -0.189 0.000 2.207 205 K HA -0.250 4.072 4.320 0.004 0.000 0.208 205 K C 0.385 176.792 176.600 -0.322 0.000 1.046 205 K CA 2.043 58.213 56.287 -0.196 0.000 0.929 205 K CB -0.409 32.025 32.500 -0.110 0.000 0.720 205 K HN 0.676 nan 8.250 nan 0.000 0.463 206 N N 0.096 118.580 118.700 -0.360 0.000 2.389 206 N HA 0.027 4.769 4.740 0.004 0.000 0.237 206 N C -0.348 174.856 175.510 -0.509 0.000 1.148 206 N CA 0.161 52.910 53.050 -0.501 0.000 0.854 206 N CB 0.003 38.116 38.487 -0.623 0.000 1.115 206 N HN 0.187 nan 8.380 nan 0.000 0.492 207 C N -0.358 118.668 119.300 -0.457 0.000 2.855 207 C HA 0.211 4.673 4.460 0.004 0.000 0.279 207 C C 1.834 176.789 174.990 -0.057 0.000 1.270 207 C CA -0.249 58.529 59.018 -0.401 0.000 1.702 207 C CB -0.557 26.698 27.740 -0.809 0.000 1.949 207 C HN 0.459 nan 8.230 nan 0.000 0.618 208 E N -0.891 119.192 120.200 -0.196 0.000 2.340 208 E HA 0.034 4.386 4.350 0.004 0.000 0.194 208 E C 0.750 177.445 176.600 0.159 0.000 0.996 208 E CA 0.702 57.067 56.400 -0.058 0.000 0.869 208 E CB 0.161 29.749 29.700 -0.187 0.000 0.835 208 E HN 0.787 nan 8.360 nan 0.000 0.493 209 Y N 0.431 120.835 120.300 0.175 0.000 2.457 209 Y HA 0.220 4.772 4.550 0.004 0.000 0.263 209 Y C 0.786 176.834 175.900 0.247 0.000 1.164 209 Y CA -0.443 57.794 58.100 0.228 0.000 1.274 209 Y CB 0.687 39.370 38.460 0.372 0.000 1.097 209 Y HN -0.132 nan 8.280 nan 0.000 0.523 210 E N 0.397 120.823 120.200 0.377 0.000 2.320 210 E HA 0.208 4.560 4.350 0.004 0.000 0.264 210 E C -1.442 175.301 176.600 0.239 0.000 0.923 210 E CA -0.919 55.673 56.400 0.319 0.000 0.796 210 E CB 1.638 31.559 29.700 0.368 0.000 1.262 210 E HN 0.050 nan 8.360 nan 0.000 0.428 211 D N 1.726 122.143 120.400 0.029 0.000 2.264 211 D HA 0.226 4.868 4.640 0.004 0.000 0.249 211 D C -2.400 173.537 176.300 -0.605 0.000 1.070 211 D CA -1.200 52.708 54.000 -0.153 0.000 0.912 211 D CB 0.763 41.484 40.800 -0.132 0.000 1.193 211 D HN -0.028 nan 8.370 nan 0.000 0.427 212 P HA 0.074 nan 4.420 nan 0.000 0.269 212 P C -1.842 175.046 177.300 -0.686 0.000 1.215 212 P CA -0.914 61.408 63.100 -1.297 0.000 0.780 212 P CB 0.269 31.479 31.700 -0.817 0.000 0.898 213 P HA -0.072 nan 4.420 nan 0.000 0.224 213 P C -0.638 176.552 177.300 -0.184 0.000 1.157 213 P CA 0.756 63.679 63.100 -0.294 0.000 0.799 213 P CB -0.023 31.558 31.700 -0.198 0.000 0.809 214 N N 0.923 119.518 118.700 -0.175 0.000 2.695 214 N HA -0.103 4.639 4.740 0.004 0.000 0.281 214 N C 0.843 176.312 175.510 -0.067 0.000 1.648 214 N CA 0.904 53.890 53.050 -0.106 0.000 1.250 214 N CB -0.379 38.053 38.487 -0.092 0.000 0.876 214 N HN 0.238 nan 8.380 nan 0.000 0.473 215 E N 0.810 120.980 120.200 -0.050 0.000 2.245 215 E HA -0.292 4.060 4.350 0.004 0.000 0.217 215 E C 1.829 178.419 176.600 -0.018 0.000 1.069 215 E CA 2.346 58.729 56.400 -0.029 0.000 0.877 215 E CB -0.642 29.045 29.700 -0.022 0.000 0.757 215 E HN 0.756 nan 8.360 nan 0.000 0.464 216 G N 1.252 110.040 108.800 -0.020 0.000 2.414 216 G HA2 -0.181 3.782 3.960 0.004 0.000 0.215 216 G HA3 -0.181 3.782 3.960 0.004 0.000 0.215 216 G C 0.140 175.038 174.900 -0.004 0.000 1.188 216 G CA 0.564 45.657 45.100 -0.011 0.000 0.783 216 G HN 0.201 nan 8.290 nan 0.000 0.537 217 D N 2.317 122.708 120.400 -0.013 0.000 2.531 217 D HA 0.258 4.900 4.640 0.004 0.000 0.239 217 D C -1.872 174.442 176.300 0.024 0.000 1.144 217 D CA -0.406 53.589 54.000 -0.008 0.000 0.869 217 D CB 0.683 41.464 40.800 -0.032 0.000 1.160 217 D HN 0.150 nan 8.370 nan 0.000 0.484 218 P HA 0.127 nan 4.420 nan 0.000 0.274 218 P C -0.168 177.213 177.300 0.135 0.000 1.237 218 P CA -0.762 62.398 63.100 0.100 0.000 0.793 218 P CB 0.346 32.108 31.700 0.104 0.000 0.977 219 F N 1.778 121.769 119.950 0.068 0.000 2.546 219 F HA -0.002 4.527 4.527 0.004 0.000 0.388 219 F C 0.533 176.399 175.800 0.110 0.000 1.051 219 F CA -0.432 57.618 58.000 0.083 0.000 1.130 219 F CB -0.617 38.441 39.000 0.097 0.000 1.044 219 F HN 0.170 nan 8.300 nan 0.000 0.553 220 D N 6.492 126.596 120.400 -0.494 0.000 2.368 220 D HA -0.081 4.561 4.640 0.004 0.000 0.268 220 D C 0.405 176.026 176.300 -1.133 0.000 1.298 220 D CA 0.312 53.911 54.000 -0.669 0.000 0.938 220 D CB 0.126 40.699 40.800 -0.379 0.000 1.101 220 D HN 0.609 nan 8.370 nan 0.000 0.509 221 Y N 2.921 122.732 120.300 -0.815 0.000 2.170 221 Y HA 0.201 4.754 4.550 0.004 0.000 0.280 221 Y C 2.017 177.753 175.900 -0.274 0.000 1.097 221 Y CA 0.214 57.918 58.100 -0.661 0.000 1.087 221 Y CB -0.515 37.785 38.460 -0.266 0.000 1.016 221 Y HN 0.110 nan 8.280 nan 0.000 0.485 222 K N 1.465 121.769 120.400 -0.159 0.000 2.633 222 K HA 0.161 4.484 4.320 0.004 0.000 0.193 222 K C 0.331 176.884 176.600 -0.079 0.000 1.033 222 K CA 0.238 56.503 56.287 -0.037 0.000 0.980 222 K CB -0.440 32.058 32.500 -0.004 0.000 0.800 222 K HN 0.422 nan 8.250 nan 0.000 0.493 223 A N 1.165 123.902 122.820 -0.138 0.000 2.425 223 A HA 0.123 4.445 4.320 0.004 0.000 0.249 223 A C -0.093 177.500 177.584 0.013 0.000 1.084 223 A CA 0.056 52.046 52.037 -0.077 0.000 0.781 223 A CB 0.451 19.384 19.000 -0.111 0.000 1.019 223 A HN 0.280 nan 8.150 nan 0.000 0.490 224 Q N -0.136 119.679 119.800 0.024 0.000 2.873 224 Q HA 0.661 5.003 4.340 0.004 0.000 0.297 224 Q C -0.377 175.630 176.000 0.012 0.000 1.064 224 Q CA -0.723 55.114 55.803 0.056 0.000 0.816 224 Q CB 1.969 30.740 28.738 0.056 0.000 1.481 224 Q HN 0.907 nan 8.270 nan 0.000 0.488 225 A N 1.608 124.413 122.820 -0.025 0.000 2.666 225 A HA 0.277 4.600 4.320 0.004 0.000 0.312 225 A C -0.912 176.633 177.584 -0.065 0.000 1.471 225 A CA -0.232 51.697 52.037 -0.180 0.000 1.134 225 A CB -0.459 18.301 19.000 -0.401 0.000 1.129 225 A HN 0.504 nan 8.150 nan 0.000 0.539 226 D N 0.766 121.119 120.400 -0.079 0.000 2.447 226 D HA 0.482 5.124 4.640 0.004 0.000 0.265 226 D C 0.350 176.554 176.300 -0.160 0.000 1.250 226 D CA 0.525 54.539 54.000 0.023 0.000 1.046 226 D CB 0.271 41.086 40.800 0.025 0.000 1.095 226 D HN 0.580 nan 8.370 nan 0.000 0.555 227 T N 0.069 114.663 114.554 0.067 0.000 0.578 227 T HA -0.206 4.146 4.350 0.004 0.000 0.769 227 T C -0.814 173.784 174.700 -0.170 0.000 0.992 227 T CA 0.473 62.573 62.100 0.000 0.000 4.055 227 T CB -1.099 67.780 68.868 0.019 0.000 2.290 227 T HN 0.237 nan 8.240 nan 0.000 0.395 228 F N 2.790 122.674 119.950 -0.110 0.000 2.716 228 F HA 0.377 4.907 4.527 0.004 0.000 0.354 228 F C -0.077 175.586 175.800 -0.228 0.000 1.168 228 F CA -1.423 56.518 58.000 -0.098 0.000 1.045 228 F CB 0.949 39.778 39.000 -0.286 0.000 1.311 228 F HN 0.501 nan 8.300 nan 0.000 0.477 229 Y N 3.616 123.889 120.300 -0.046 0.000 2.601 229 Y HA 0.210 4.762 4.550 0.004 0.000 0.350 229 Y C 0.612 176.395 175.900 -0.195 0.000 1.230 229 Y CA -0.017 58.039 58.100 -0.073 0.000 1.733 229 Y CB -0.481 37.986 38.460 0.011 0.000 1.497 229 Y HN 0.508 nan 8.280 nan 0.000 0.472 230 M N 2.091 121.487 119.600 -0.339 0.000 2.513 230 M HA 0.360 4.842 4.480 0.004 0.000 0.291 230 M C -0.265 175.747 176.300 -0.480 0.000 1.190 230 M CA -0.591 54.424 55.300 -0.475 0.000 0.960 230 M CB 1.543 33.680 32.600 -0.771 0.000 1.517 230 M HN 0.596 nan 8.290 nan 0.000 0.499 231 N N -0.311 118.199 118.700 -0.317 0.000 2.554 231 N HA 0.423 5.166 4.740 0.004 0.000 0.271 231 N C -2.339 173.148 175.510 -0.038 0.000 1.081 231 N CA -0.657 52.299 53.050 -0.157 0.000 0.994 231 N CB 1.430 39.893 38.487 -0.039 0.000 1.641 231 N HN 0.329 nan 8.380 nan 0.000 0.511 232 V N 1.805 121.749 119.914 0.049 0.000 2.347 232 V HA 0.467 4.589 4.120 0.004 0.000 0.280 232 V C 0.400 176.546 176.094 0.087 0.000 1.021 232 V CA -0.715 61.642 62.300 0.094 0.000 0.847 232 V CB 1.065 32.982 31.823 0.157 0.000 0.990 232 V HN 0.705 nan 8.190 nan 0.000 0.444 233 E N 2.631 122.872 120.200 0.069 0.000 2.283 233 E HA 0.604 4.956 4.350 0.004 0.000 0.267 233 E C -0.318 176.319 176.600 0.061 0.000 1.045 233 E CA -0.243 56.193 56.400 0.060 0.000 0.884 233 E CB 1.577 31.307 29.700 0.049 0.000 1.106 233 E HN 0.859 nan 8.360 nan 0.000 0.408 234 S N 1.527 117.260 115.700 0.054 0.000 2.614 234 S HA 0.197 4.669 4.470 0.004 0.000 0.288 234 S C 0.747 175.374 174.600 0.045 0.000 1.137 234 S CA -0.848 57.383 58.200 0.053 0.000 0.992 234 S CB 1.464 64.695 63.200 0.052 0.000 1.026 234 S HN 0.294 nan 8.310 nan 0.000 0.486 235 V N 2.928 122.870 119.914 0.046 0.000 2.231 235 V HA 0.110 4.233 4.120 0.004 0.000 0.248 235 V C 2.203 178.321 176.094 0.039 0.000 1.054 235 V CA 2.101 64.425 62.300 0.040 0.000 1.015 235 V CB -1.675 30.173 31.823 0.041 0.000 0.638 235 V HN 1.645 nan 8.190 nan 0.000 0.444 236 G N -0.987 107.838 108.800 0.042 0.000 2.273 236 G HA2 -0.208 3.755 3.960 0.004 0.000 0.162 236 G HA3 -0.208 3.755 3.960 0.004 0.000 0.162 236 G C 0.992 175.917 174.900 0.041 0.000 1.006 236 G CA 1.051 46.175 45.100 0.039 0.000 0.704 236 G HN 0.736 nan 8.290 nan 0.000 0.487 237 S N -0.328 115.400 115.700 0.046 0.000 2.359 237 S HA 0.177 4.649 4.470 0.004 0.000 0.224 237 S C 1.139 175.766 174.600 0.045 0.000 1.035 237 S CA 1.125 59.355 58.200 0.050 0.000 1.018 237 S CB 0.039 63.273 63.200 0.058 0.000 0.876 237 S HN 0.549 nan 8.310 nan 0.000 0.448 238 I N 3.657 124.253 120.570 0.044 0.000 2.392 238 I HA 0.379 4.551 4.170 0.004 0.000 0.295 238 I C -2.408 173.731 176.117 0.036 0.000 0.985 238 I CA -2.914 58.407 61.300 0.036 0.000 1.221 238 I CB 1.899 39.921 38.000 0.036 0.000 1.366 238 I HN 0.111 nan 8.210 nan 0.000 0.467 239 P HA 0.037 nan 4.420 nan 0.000 0.276 239 P C 1.136 178.455 177.300 0.032 0.000 1.230 239 P CA -0.179 62.938 63.100 0.029 0.000 0.776 239 P CB 0.939 32.652 31.700 0.022 0.000 0.888 240 V N 2.520 122.459 119.914 0.040 0.000 2.408 240 V HA -0.439 3.684 4.120 0.004 0.000 0.234 240 V C 2.098 178.217 176.094 0.042 0.000 1.047 240 V CA 2.756 65.086 62.300 0.050 0.000 1.096 240 V CB -2.386 29.471 31.823 0.056 0.000 0.917 240 V HN 0.685 nan 8.190 nan 0.000 0.479 241 D N -0.480 119.934 120.400 0.024 0.000 2.116 241 D HA -0.300 4.342 4.640 0.004 0.000 0.193 241 D C 2.024 178.324 176.300 -0.001 0.000 0.998 241 D CA 2.303 56.304 54.000 0.001 0.000 0.836 241 D CB -0.428 40.365 40.800 -0.012 0.000 0.951 241 D HN 0.659 nan 8.370 nan 0.000 0.449 242 Q N 0.743 120.547 119.800 0.007 0.000 2.096 242 Q HA -0.082 4.260 4.340 0.004 0.000 0.204 242 Q C 2.722 178.732 176.000 0.017 0.000 0.982 242 Q CA 0.479 56.286 55.803 0.007 0.000 0.850 242 Q CB -0.882 27.862 28.738 0.010 0.000 0.901 242 Q HN 0.310 nan 8.270 nan 0.000 0.422 243 V N 0.966 120.899 119.914 0.032 0.000 2.223 243 V HA -0.305 3.818 4.120 0.004 0.000 0.246 243 V C 2.510 178.631 176.094 0.045 0.000 1.045 243 V CA 2.305 64.633 62.300 0.046 0.000 1.004 243 V CB -1.194 30.667 31.823 0.063 0.000 0.641 243 V HN 0.378 nan 8.190 nan 0.000 0.457 244 V N -0.414 119.532 119.914 0.054 0.000 2.277 244 V HA -0.290 3.833 4.120 0.004 0.000 0.253 244 V C 2.202 178.298 176.094 0.003 0.000 1.067 244 V CA 2.833 65.160 62.300 0.044 0.000 1.047 244 V CB -0.577 31.259 31.823 0.022 0.000 0.649 244 V HN 0.322 nan 8.190 nan 0.000 0.447 245 V N 0.426 120.332 119.914 -0.014 0.000 2.255 245 V HA -0.263 3.859 4.120 0.004 0.000 0.247 245 V C 2.849 178.938 176.094 -0.008 0.000 1.051 245 V CA 2.895 65.181 62.300 -0.023 0.000 1.018 245 V CB -0.829 30.977 31.823 -0.027 0.000 0.641 245 V HN 0.563 nan 8.190 nan 0.000 0.445 246 R N -0.085 120.416 120.500 0.003 0.000 2.235 246 R HA -0.014 4.328 4.340 0.004 0.000 0.213 246 R C 2.251 178.559 176.300 0.014 0.000 1.059 246 R CA 0.999 57.102 56.100 0.006 0.000 0.997 246 R CB -0.600 29.706 30.300 0.010 0.000 0.884 246 R HN 0.605 nan 8.270 nan 0.000 0.462 247 G N 0.848 109.661 108.800 0.022 0.000 2.404 247 G HA2 -0.187 3.776 3.960 0.004 0.000 0.214 247 G HA3 -0.187 3.776 3.960 0.004 0.000 0.214 247 G C 1.365 176.277 174.900 0.020 0.000 1.189 247 G CA 0.359 45.477 45.100 0.031 0.000 0.789 247 G HN 0.144 nan 8.290 nan 0.000 0.533 248 I N 0.945 121.520 120.570 0.009 0.000 2.248 248 I HA -0.181 3.991 4.170 0.004 0.000 0.248 248 I C 2.397 178.512 176.117 -0.003 0.000 1.107 248 I CA 1.320 62.618 61.300 -0.003 0.000 1.373 248 I CB -0.135 37.853 38.000 -0.021 0.000 1.055 248 I HN 0.074 nan 8.210 nan 0.000 0.418 249 D N 0.427 120.826 120.400 -0.003 0.000 2.084 249 D HA -0.133 4.510 4.640 0.004 0.000 0.196 249 D C 2.211 178.513 176.300 0.003 0.000 0.985 249 D CA 1.818 55.816 54.000 -0.003 0.000 0.826 249 D CB -0.026 40.771 40.800 -0.005 0.000 0.978 249 D HN 0.243 nan 8.370 nan 0.000 0.456 250 T N 1.135 115.694 114.554 0.010 0.000 2.770 250 T HA -0.121 4.231 4.350 0.004 0.000 0.263 250 T C 1.943 176.652 174.700 0.015 0.000 1.039 250 T CA 0.629 62.738 62.100 0.015 0.000 1.142 250 T CB -0.464 68.418 68.868 0.023 0.000 0.868 250 T HN 0.044 nan 8.240 nan 0.000 0.435 251 L N 1.485 122.718 121.223 0.016 0.000 2.064 251 L HA -0.218 4.124 4.340 0.004 0.000 0.216 251 L C 2.495 179.370 176.870 0.008 0.000 1.077 251 L CA 1.946 56.794 54.840 0.014 0.000 0.766 251 L CB -0.777 41.290 42.059 0.014 0.000 0.890 251 L HN 0.319 nan 8.230 nan 0.000 0.435 252 Q N -1.169 118.634 119.800 0.005 0.000 2.187 252 Q HA -0.184 4.158 4.340 0.004 0.000 0.199 252 Q C 2.116 178.117 176.000 0.003 0.000 0.957 252 Q CA 1.227 57.031 55.803 0.001 0.000 0.857 252 Q CB 0.063 28.799 28.738 -0.003 0.000 0.929 252 Q HN 0.572 nan 8.270 nan 0.000 0.453 253 K N 0.817 121.220 120.400 0.005 0.000 2.001 253 K HA -0.154 4.168 4.320 0.004 0.000 0.208 253 K C 2.006 178.611 176.600 0.008 0.000 1.048 253 K CA 1.685 57.975 56.287 0.007 0.000 0.932 253 K CB -0.081 32.425 32.500 0.010 0.000 0.715 253 K HN 0.158 nan 8.250 nan 0.000 0.437 254 K N 0.707 121.113 120.400 0.010 0.000 2.555 254 K HA 0.012 4.334 4.320 0.004 0.000 0.193 254 K C 1.429 178.033 176.600 0.006 0.000 1.032 254 K CA 0.646 56.938 56.287 0.009 0.000 1.004 254 K CB 0.282 32.788 32.500 0.011 0.000 0.804 254 K HN -0.132 nan 8.250 nan 0.000 0.496 255 V N 0.760 120.677 119.914 0.006 0.000 2.725 255 V HA 0.009 4.131 4.120 0.004 0.000 0.247 255 V C 2.382 178.478 176.094 0.003 0.000 1.058 255 V CA 1.491 63.793 62.300 0.004 0.000 1.080 255 V CB 0.159 31.984 31.823 0.003 0.000 0.713 255 V HN 0.547 nan 8.190 nan 0.000 0.465 256 A N 0.620 123.442 122.820 0.003 0.000 1.970 256 A HA -0.130 4.192 4.320 0.004 0.000 0.216 256 A C 2.460 180.045 177.584 0.003 0.000 1.170 256 A CA 1.620 53.658 52.037 0.002 0.000 0.645 256 A CB -0.611 18.390 19.000 0.002 0.000 0.816 256 A HN 0.644 nan 8.150 nan 0.000 0.447 257 S N -0.196 115.505 115.700 0.003 0.000 2.465 257 S HA -0.114 4.358 4.470 0.004 0.000 0.241 257 S C 1.687 176.288 174.600 0.001 0.000 1.000 257 S CA 1.399 59.601 58.200 0.002 0.000 0.964 257 S CB -0.637 62.565 63.200 0.002 0.000 0.763 257 S HN 0.445 nan 8.310 nan 0.000 0.512 258 I N 0.285 120.856 120.570 0.002 0.000 2.206 258 I HA -0.016 4.156 4.170 0.004 0.000 0.239 258 I C 2.397 178.515 176.117 0.002 0.000 1.078 258 I CA 0.650 61.951 61.300 0.001 0.000 1.367 258 I CB -0.327 37.675 38.000 0.002 0.000 1.078 258 I HN 0.234 nan 8.210 nan 0.000 0.413 259 L N 0.044 121.268 121.223 0.002 0.000 2.021 259 L HA -0.280 4.062 4.340 0.004 0.000 0.215 259 L C 2.334 179.205 176.870 0.002 0.000 1.074 259 L CA 1.764 56.605 54.840 0.002 0.000 0.760 259 L CB -0.636 41.424 42.059 0.001 0.000 0.889 259 L HN 0.216 nan 8.230 nan 0.000 0.433 260 L N -0.860 120.364 121.223 0.002 0.000 2.083 260 L HA -0.152 4.191 4.340 0.004 0.000 0.209 260 L C 2.447 179.318 176.870 0.002 0.000 1.083 260 L CA 2.077 56.918 54.840 0.002 0.000 0.752 260 L CB -0.989 41.072 42.059 0.002 0.000 0.899 260 L HN 0.272 nan 8.230 nan 0.000 0.433 261 A N -1.086 121.734 122.820 0.001 0.000 1.968 261 A HA -0.089 4.234 4.320 0.004 0.000 0.217 261 A C 2.228 179.813 177.584 0.001 0.000 1.169 261 A CA 1.447 53.484 52.037 0.000 0.000 0.638 261 A CB -0.646 18.354 19.000 -0.000 0.000 0.812 261 A HN 0.474 nan 8.150 nan 0.000 0.446 262 L N -0.652 120.572 121.223 0.001 0.000 2.093 262 L HA -0.135 4.207 4.340 0.004 0.000 0.208 262 L C 2.638 179.509 176.870 0.002 0.000 1.085 262 L CA 1.652 56.493 54.840 0.002 0.000 0.755 262 L CB -0.838 41.222 42.059 0.002 0.000 0.904 262 L HN 0.316 nan 8.230 nan 0.000 0.435 263 T N -1.054 113.501 114.554 0.002 0.000 2.881 263 T HA -0.211 4.141 4.350 0.004 0.000 0.270 263 T C 1.741 176.442 174.700 0.002 0.000 1.068 263 T CA 1.140 63.241 62.100 0.002 0.000 1.131 263 T CB -0.146 68.723 68.868 0.002 0.000 0.871 263 T HN 0.399 nan 8.240 nan 0.000 0.479 264 Q N -0.443 119.359 119.800 0.002 0.000 2.425 264 Q HA 0.305 4.647 4.340 0.004 0.000 0.204 264 Q C 1.949 177.950 176.000 0.002 0.000 0.933 264 Q CA 0.298 56.102 55.803 0.002 0.000 0.939 264 Q CB -0.048 28.691 28.738 0.002 0.000 1.044 264 Q HN 0.445 nan 8.270 nan 0.000 0.513 265 M N -0.046 119.555 119.600 0.002 0.000 2.447 265 M HA -0.063 4.419 4.480 0.004 0.000 0.266 265 M C 0.531 176.832 176.300 0.002 0.000 1.120 265 M CA 0.943 56.244 55.300 0.002 0.000 1.166 265 M CB 0.465 33.066 32.600 0.001 0.000 1.349 265 M HN 0.022 nan 8.290 nan 0.000 0.463 266 D N 0.444 120.845 120.400 0.002 0.000 2.170 266 D HA -0.263 4.379 4.640 0.004 0.000 0.193 266 D C 1.650 177.951 176.300 0.002 0.000 1.004 266 D CA 1.386 55.387 54.000 0.002 0.000 0.860 266 D CB -0.399 40.402 40.800 0.002 0.000 0.931 266 D HN 0.333 nan 8.370 nan 0.000 0.448 267 Q N 0.202 120.003 119.800 0.002 0.000 1.867 267 Q HA -0.108 4.234 4.340 0.004 0.000 0.243 267 Q C 0.210 176.211 176.000 0.002 0.000 1.036 267 Q CA 1.735 57.540 55.803 0.002 0.000 0.889 267 Q CB 0.159 28.898 28.738 0.002 0.000 0.983 267 Q HN 0.250 nan 8.270 nan 0.000 0.418 268 D N 0.000 120.401 120.400 0.002 0.000 6.856 268 D HA 0.000 4.642 4.640 0.004 0.000 0.175 268 D CA 0.000 54.001 54.000 0.002 0.000 0.868 268 D CB 0.000 40.801 40.800 0.002 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683