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 2dcn_1_L DATA FIRST_RESID 2 DATA SEQUENCE AKLITLGEIL IEFNALSPGP LRHVSYFEKH VAGSEANYCV AFIKQGNECG DATA SEQUENCE IIAKVGDDEF GYNAIEWLRG QGVDVSHMKI DPSAPTGIFF IQRHYPVPLK DATA SEQUENCE SESIYYRKGS AGSKLSPEDV DEEYVKSADL VHSSGITLAI SSTAKEAVYK DATA SEQUENCE AFEIASNRSF DTNIRLKLWS AEEAKREILK LLSKFHLKFL ITDTDDSKII DATA SEQUENCE LGESDPDKAA KAFSDYAEII VMKLGPKGAI VYYDGKKYYS SGYQVPVEDV DATA SEQUENCE TGAGDALGGT FLSLYYKGFE MEKALDYAIV ASTLNVMIRG DQENLPTTKD DATA SEQUENCE IETFLREM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 2 A CB 0.000 18.904 19.000 -0.160 0.000 0.831 3 K N 0.674 121.036 120.400 -0.063 0.000 2.244 3 K HA 0.684 5.004 4.320 0.001 0.000 0.260 3 K C -1.316 175.129 176.600 -0.257 0.000 0.951 3 K CA -0.584 55.659 56.287 -0.074 0.000 0.826 3 K CB 1.341 33.787 32.500 -0.090 0.000 1.108 3 K HN 0.732 nan 8.250 nan 0.000 0.433 4 L N 5.789 126.760 121.223 -0.419 0.000 2.309 4 L HA 0.557 4.897 4.340 0.001 0.000 0.282 4 L C -1.273 175.370 176.870 -0.377 0.000 1.036 4 L CA -0.237 54.209 54.840 -0.656 0.000 0.806 4 L CB 1.135 42.327 42.059 -1.444 0.000 1.220 4 L HN 0.645 nan 8.230 nan 0.000 0.429 5 I N 3.673 124.058 120.570 -0.307 0.000 2.436 5 I HA 0.436 4.606 4.170 0.001 0.000 0.289 5 I C -0.212 175.830 176.117 -0.124 0.000 1.010 5 I CA -0.451 60.716 61.300 -0.221 0.000 1.098 5 I CB 2.120 39.918 38.000 -0.337 0.000 1.266 5 I HN 0.717 nan 8.210 nan 0.000 0.434 6 T N 4.878 119.397 114.554 -0.059 0.000 2.918 6 T HA 0.705 5.056 4.350 0.001 0.000 0.286 6 T C -0.662 174.044 174.700 0.010 0.000 1.026 6 T CA -0.852 61.252 62.100 0.006 0.000 1.031 6 T CB 1.727 70.608 68.868 0.021 0.000 1.046 6 T HN 0.223 nan 8.240 nan 0.000 0.479 7 L N 1.863 123.081 121.223 -0.008 0.000 2.381 7 L HA 0.823 5.163 4.340 0.001 0.000 0.274 7 L C 0.560 177.397 176.870 -0.055 0.000 0.988 7 L CA -0.291 54.531 54.840 -0.030 0.000 0.824 7 L CB 0.975 42.995 42.059 -0.066 0.000 1.263 7 L HN 1.231 nan 8.230 nan 0.000 0.410 8 G N 2.597 111.373 108.800 -0.041 0.000 2.335 8 G HA2 0.191 4.151 3.960 0.001 0.000 0.291 8 G HA3 0.191 4.151 3.960 0.001 0.000 0.291 8 G C -1.789 173.083 174.900 -0.046 0.000 1.261 8 G CA -0.493 44.569 45.100 -0.063 0.000 0.871 8 G HN 0.470 nan 8.290 nan 0.000 0.491 9 E N 0.069 120.232 120.200 -0.062 0.000 2.129 9 E HA 0.540 4.890 4.350 0.001 0.000 0.268 9 E C -0.295 176.292 176.600 -0.022 0.000 0.900 9 E CA -0.696 55.675 56.400 -0.048 0.000 0.755 9 E CB 0.935 30.587 29.700 -0.080 0.000 1.117 9 E HN 0.389 nan 8.360 nan 0.000 0.410 10 I N 5.169 125.744 120.570 0.009 0.000 2.556 10 I HA 0.115 4.285 4.170 0.001 0.000 0.284 10 I C -0.107 176.035 176.117 0.040 0.000 1.114 10 I CA 0.033 61.354 61.300 0.035 0.000 1.418 10 I CB 0.375 38.407 38.000 0.052 0.000 1.394 10 I HN 0.422 nan 8.210 nan 0.000 0.552 11 L N 6.386 127.650 121.223 0.067 0.000 2.362 11 L HA 0.516 4.856 4.340 0.001 0.000 0.271 11 L C -0.501 176.421 176.870 0.086 0.000 1.002 11 L CA -0.974 53.944 54.840 0.129 0.000 0.818 11 L CB 2.022 44.212 42.059 0.218 0.000 1.298 11 L HN 0.369 nan 8.230 nan 0.000 0.420 12 I N 2.171 122.719 120.570 -0.036 0.000 2.371 12 I HA 0.184 4.355 4.170 0.001 0.000 0.290 12 I C 0.328 176.134 176.117 -0.518 0.000 1.028 12 I CA 0.025 61.113 61.300 -0.354 0.000 1.345 12 I CB 1.171 38.786 38.000 -0.642 0.000 1.407 12 I HN 0.692 nan 8.210 nan 0.000 0.501 13 E N 6.492 126.235 120.200 -0.761 0.000 2.197 13 E HA 0.354 4.704 4.350 0.001 0.000 0.281 13 E C -1.602 174.269 176.600 -1.215 0.000 0.995 13 E CA -0.473 55.257 56.400 -1.117 0.000 0.808 13 E CB 0.845 30.063 29.700 -0.803 0.000 1.093 13 E HN 0.304 nan 8.360 nan 0.000 0.394 14 F N 3.685 123.137 119.950 -0.830 0.000 2.325 14 F HA 0.286 4.813 4.527 0.001 0.000 0.369 14 F C 0.272 176.013 175.800 -0.098 0.000 1.095 14 F CA -0.742 56.956 58.000 -0.503 0.000 1.082 14 F CB 0.908 39.392 39.000 -0.860 0.000 1.289 14 F HN 0.431 nan 8.300 nan 0.000 0.462 15 N N 1.878 120.637 118.700 0.098 0.000 2.419 15 N HA 0.564 5.305 4.740 0.001 0.000 0.264 15 N C -0.349 175.245 175.510 0.139 0.000 1.031 15 N CA -0.410 52.706 53.050 0.111 0.000 0.951 15 N CB 0.798 39.327 38.487 0.070 0.000 1.101 15 N HN 0.696 nan 8.380 nan 0.000 0.488 16 A N 3.656 126.517 122.820 0.068 0.000 2.520 16 A HA 0.063 4.383 4.320 0.001 0.000 0.245 16 A C 1.156 178.619 177.584 -0.201 0.000 1.072 16 A CA -0.019 51.841 52.037 -0.296 0.000 0.761 16 A CB 0.041 18.922 19.000 -0.198 0.000 1.004 16 A HN 0.911 nan 8.150 nan 0.000 0.499 17 L N 1.837 122.908 121.223 -0.254 0.000 2.395 17 L HA 0.002 4.342 4.340 0.001 0.000 0.218 17 L C 0.757 177.584 176.870 -0.073 0.000 1.130 17 L CA 0.905 55.684 54.840 -0.102 0.000 0.826 17 L CB -0.115 41.914 42.059 -0.049 0.000 0.941 17 L HN 0.842 nan 8.230 nan 0.000 0.451 18 S N -1.983 113.659 115.700 -0.097 0.000 2.568 18 S HA 0.634 5.104 4.470 0.001 0.000 0.293 18 S C -2.635 171.947 174.600 -0.030 0.000 1.089 18 S CA -1.577 56.600 58.200 -0.039 0.000 0.945 18 S CB 1.571 64.758 63.200 -0.022 0.000 1.077 18 S HN -0.224 nan 8.310 nan 0.000 0.485 19 P HA 0.613 nan 4.420 nan 0.000 0.274 19 P C 0.499 177.824 177.300 0.042 0.000 1.260 19 P CA 0.448 63.592 63.100 0.074 0.000 0.793 19 P CB -0.020 31.812 31.700 0.219 0.000 1.048 20 G N -0.859 107.977 108.800 0.059 0.000 2.423 20 G HA2 0.027 3.988 3.960 0.001 0.000 0.684 20 G HA3 0.027 3.988 3.960 0.001 0.000 0.684 20 G C -3.209 171.558 174.900 -0.222 0.000 1.309 20 G CA -0.971 44.056 45.100 -0.121 0.000 0.950 20 G HN 0.506 nan 8.290 nan 0.000 0.587 21 P HA 0.242 nan 4.420 nan 0.000 0.268 21 P C 1.415 178.636 177.300 -0.132 0.000 1.204 21 P CA -0.257 62.644 63.100 -0.332 0.000 0.768 21 P CB 0.683 32.107 31.700 -0.460 0.000 0.842 22 L N 2.557 123.760 121.223 -0.034 0.000 2.353 22 L HA -0.157 4.183 4.340 0.001 0.000 0.220 22 L C 2.633 179.484 176.870 -0.031 0.000 1.133 22 L CA 1.322 56.185 54.840 0.038 0.000 0.798 22 L CB -0.702 41.411 42.059 0.090 0.000 0.922 22 L HN 0.501 nan 8.230 nan 0.000 0.445 23 R N -0.555 119.844 120.500 -0.169 0.000 2.285 23 R HA -0.146 4.195 4.340 0.001 0.000 0.213 23 R C 0.740 176.819 176.300 -0.367 0.000 1.068 23 R CA 1.367 57.286 56.100 -0.301 0.000 1.004 23 R CB -0.402 29.636 30.300 -0.436 0.000 0.873 23 R HN 0.462 nan 8.270 nan 0.000 0.467 24 H N -0.317 118.724 119.070 -0.048 0.000 2.662 24 H HA 0.315 4.871 4.556 0.001 0.000 0.268 24 H C -0.907 174.394 175.328 -0.045 0.000 1.152 24 H CA -0.685 55.332 56.048 -0.050 0.000 1.072 24 H CB 1.361 31.078 29.762 -0.075 0.000 1.660 24 H HN -0.098 nan 8.280 nan 0.000 0.584 25 V N 0.947 120.887 119.914 0.043 0.000 2.394 25 V HA 0.108 4.228 4.120 0.001 0.000 0.282 25 V C 0.602 176.686 176.094 -0.016 0.000 1.031 25 V CA -0.017 62.258 62.300 -0.041 0.000 0.881 25 V CB 1.824 33.545 31.823 -0.170 0.000 0.982 25 V HN 0.326 nan 8.190 nan 0.000 0.451 26 S N 2.740 118.411 115.700 -0.049 0.000 2.502 26 S HA 0.294 4.765 4.470 0.001 0.000 0.215 26 S C -0.221 174.124 174.600 -0.425 0.000 1.009 26 S CA 0.275 58.375 58.200 -0.165 0.000 0.908 26 S CB 0.101 63.192 63.200 -0.182 0.000 0.801 26 S HN 0.673 nan 8.310 nan 0.000 0.505 27 Y N 0.133 120.344 120.300 -0.148 0.000 2.391 27 Y HA 0.597 5.148 4.550 0.001 0.000 0.341 27 Y C -0.814 174.863 175.900 -0.370 0.000 0.965 27 Y CA -1.254 56.789 58.100 -0.095 0.000 1.067 27 Y CB 1.062 39.487 38.460 -0.059 0.000 1.199 27 Y HN -0.043 nan 8.280 nan 0.000 0.450 28 F N 0.992 121.055 119.950 0.188 0.000 2.551 28 F HA 0.434 4.962 4.527 0.001 0.000 0.316 28 F C -0.243 175.634 175.800 0.130 0.000 1.089 28 F CA -1.153 56.949 58.000 0.170 0.000 0.915 28 F CB 2.130 41.266 39.000 0.228 0.000 1.186 28 F HN 0.367 nan 8.300 nan 0.000 0.456 29 E N 3.223 123.533 120.200 0.184 0.000 2.165 29 E HA 0.238 4.588 4.350 0.001 0.000 0.266 29 E C -1.034 175.402 176.600 -0.274 0.000 0.889 29 E CA -0.815 55.568 56.400 -0.029 0.000 0.756 29 E CB 1.306 30.993 29.700 -0.021 0.000 1.131 29 E HN 0.583 nan 8.360 nan 0.000 0.411 30 K N 3.943 124.073 120.400 -0.450 0.000 2.218 30 K HA 0.184 4.505 4.320 0.001 0.000 0.276 30 K C -0.973 175.028 176.600 -0.997 0.000 1.022 30 K CA -0.175 55.650 56.287 -0.769 0.000 0.946 30 K CB 0.569 32.710 32.500 -0.597 0.000 1.000 30 K HN 0.582 nan 8.250 nan 0.000 0.468 31 H N 0.941 119.630 119.070 -0.635 0.000 2.985 31 H HA 0.262 4.818 4.556 0.001 0.000 0.360 31 H C -1.100 173.860 175.328 -0.614 0.000 1.221 31 H CA -0.762 54.935 56.048 -0.585 0.000 1.121 31 H CB 1.805 31.297 29.762 -0.450 0.000 1.854 31 H HN 0.240 nan 8.280 nan 0.000 0.551 32 V N 1.113 120.683 119.914 -0.575 0.000 2.439 32 V HA 0.657 4.778 4.120 0.001 0.000 0.282 32 V C 0.351 176.308 176.094 -0.228 0.000 1.039 32 V CA -0.050 61.977 62.300 -0.456 0.000 0.913 32 V CB 0.752 32.193 31.823 -0.637 0.000 0.983 32 V HN 0.983 nan 8.190 nan 0.000 0.460 33 A N 3.360 126.153 122.820 -0.045 0.000 4.431 33 A HA 1.021 5.342 4.320 0.001 0.000 0.247 33 A C 0.107 177.750 177.584 0.098 0.000 0.974 33 A CA -0.267 51.811 52.037 0.070 0.000 0.633 33 A CB 0.842 19.938 19.000 0.161 0.000 1.698 33 A HN 2.274 nan 8.150 nan 0.000 0.843 34 G N -1.257 107.597 108.800 0.089 0.000 3.055 34 G HA2 0.285 4.246 3.960 0.001 0.000 0.686 34 G HA3 0.285 4.246 3.960 0.001 0.000 0.686 34 G C 0.538 175.470 174.900 0.053 0.000 1.087 34 G CA 0.648 45.761 45.100 0.021 0.000 0.779 34 G HN 1.967 nan 8.290 nan 0.000 0.599 35 S N 0.778 116.500 115.700 0.036 0.000 2.365 35 S HA -0.152 4.318 4.470 0.001 0.000 0.225 35 S C 2.117 176.848 174.600 0.217 0.000 1.039 35 S CA 2.603 60.875 58.200 0.120 0.000 1.033 35 S CB -0.118 63.131 63.200 0.082 0.000 0.887 35 S HN 0.737 nan 8.310 nan 0.000 0.447 36 E N 0.912 121.184 120.200 0.120 0.000 2.152 36 E HA 0.196 4.547 4.350 0.001 0.000 0.192 36 E C 2.258 178.940 176.600 0.137 0.000 0.983 36 E CA 0.906 57.380 56.400 0.122 0.000 0.818 36 E CB -0.473 29.257 29.700 0.050 0.000 0.758 36 E HN 0.567 nan 8.360 nan 0.000 0.467 37 A N 1.481 124.371 122.820 0.117 0.000 1.877 37 A HA -0.230 4.090 4.320 0.001 0.000 0.216 37 A C 1.785 179.457 177.584 0.147 0.000 1.186 37 A CA 1.682 53.797 52.037 0.130 0.000 0.620 37 A CB -0.555 18.524 19.000 0.131 0.000 0.822 37 A HN 0.168 nan 8.150 nan 0.000 0.443 38 N N -0.924 117.860 118.700 0.139 0.000 2.104 38 N HA -0.190 4.551 4.740 0.001 0.000 0.190 38 N C 1.537 177.076 175.510 0.049 0.000 1.024 38 N CA 1.729 54.836 53.050 0.096 0.000 0.853 38 N CB -0.776 37.746 38.487 0.059 0.000 1.008 38 N HN 0.625 nan 8.380 nan 0.000 0.424 39 Y N 1.343 121.630 120.300 -0.021 0.000 2.081 39 Y HA -0.281 4.269 4.550 0.001 0.000 0.280 39 Y C 2.795 178.675 175.900 -0.033 0.000 1.163 39 Y CA 1.178 59.227 58.100 -0.085 0.000 1.135 39 Y CB -0.771 37.535 38.460 -0.256 0.000 0.970 39 Y HN 0.093 nan 8.280 nan 0.000 0.498 40 C N -1.160 118.221 119.300 0.134 0.000 2.393 40 C HA -0.208 4.253 4.460 0.001 0.000 0.276 40 C C 2.778 177.842 174.990 0.123 0.000 1.215 40 C CA 1.261 60.337 59.018 0.097 0.000 1.743 40 C CB -1.271 26.517 27.740 0.080 0.000 2.044 40 C HN 0.397 nan 8.230 nan 0.000 0.464 41 V N 1.243 121.218 119.914 0.100 0.000 2.358 41 V HA -0.163 3.958 4.120 0.001 0.000 0.246 41 V C 2.687 178.812 176.094 0.052 0.000 1.047 41 V CA 2.059 64.404 62.300 0.074 0.000 1.035 41 V CB -1.352 30.529 31.823 0.097 0.000 0.658 41 V HN 0.605 nan 8.190 nan 0.000 0.452 42 A N -0.439 122.401 122.820 0.034 0.000 1.908 42 A HA -0.248 4.073 4.320 0.001 0.000 0.218 42 A C 2.120 179.718 177.584 0.023 0.000 1.181 42 A CA 2.057 54.088 52.037 -0.010 0.000 0.627 42 A CB -0.709 18.237 19.000 -0.091 0.000 0.818 42 A HN 0.500 nan 8.150 nan 0.000 0.445 43 F N 0.087 119.993 119.950 -0.072 0.000 2.113 43 F HA -0.091 4.436 4.527 0.001 0.000 0.297 43 F C 2.024 177.788 175.800 -0.060 0.000 1.103 43 F CA 1.644 59.605 58.000 -0.065 0.000 1.248 43 F CB -0.185 38.787 39.000 -0.047 0.000 0.999 43 F HN 0.158 nan 8.300 nan 0.000 0.475 44 I N 0.216 120.866 120.570 0.134 0.000 2.208 44 I HA -0.328 3.843 4.170 0.001 0.000 0.245 44 I C 2.235 178.322 176.117 -0.049 0.000 1.097 44 I CA 1.149 62.469 61.300 0.034 0.000 1.363 44 I CB -0.405 37.620 38.000 0.042 0.000 1.051 44 I HN -0.014 nan 8.210 nan 0.000 0.413 45 K N 0.450 120.822 120.400 -0.047 0.000 2.281 45 K HA -0.168 4.152 4.320 0.001 0.000 0.203 45 K C 1.536 178.079 176.600 -0.095 0.000 1.046 45 K CA 1.065 57.316 56.287 -0.060 0.000 0.938 45 K CB -0.213 32.260 32.500 -0.047 0.000 0.737 45 K HN 0.415 nan 8.250 nan 0.000 0.458 46 Q N -0.622 119.081 119.800 -0.162 0.000 2.280 46 Q HA 0.145 4.486 4.340 0.001 0.000 0.202 46 Q C 0.725 176.592 176.000 -0.222 0.000 0.903 46 Q CA 0.402 56.073 55.803 -0.221 0.000 0.948 46 Q CB 0.487 29.022 28.738 -0.338 0.000 1.058 46 Q HN 0.416 nan 8.270 nan 0.000 0.493 47 G N 1.287 109.990 108.800 -0.161 0.000 2.137 47 G HA2 -0.214 3.746 3.960 0.001 0.000 0.237 47 G HA3 -0.214 3.746 3.960 0.001 0.000 0.237 47 G C 0.024 174.845 174.900 -0.132 0.000 1.002 47 G CA -0.021 45.007 45.100 -0.119 0.000 0.702 47 G HN 0.292 nan 8.290 nan 0.000 0.515 48 N N 0.105 118.689 118.700 -0.193 0.000 2.518 48 N HA 0.511 5.252 4.740 0.001 0.000 0.284 48 N C 0.063 175.610 175.510 0.062 0.000 1.230 48 N CA -0.448 52.528 53.050 -0.124 0.000 0.941 48 N CB 1.018 39.275 38.487 -0.382 0.000 1.219 48 N HN 0.523 nan 8.380 nan 0.000 0.560 49 E N -0.179 120.112 120.200 0.151 0.000 2.250 49 E HA 0.590 4.941 4.350 0.001 0.000 0.269 49 E C -0.774 175.942 176.600 0.194 0.000 1.018 49 E CA -0.679 55.807 56.400 0.144 0.000 0.873 49 E CB 1.854 31.603 29.700 0.081 0.000 1.134 49 E HN 0.327 nan 8.360 nan 0.000 0.403 50 C N 0.962 120.329 119.300 0.110 0.000 3.171 50 C HA 0.806 5.267 4.460 0.001 0.000 0.336 50 C C -0.513 174.509 174.990 0.053 0.000 1.198 50 C CA -0.124 58.908 59.018 0.024 0.000 1.319 50 C CB 0.899 28.659 27.740 0.032 0.000 1.682 50 C HN 0.897 nan 8.230 nan 0.000 0.497 51 G N 2.345 111.171 108.800 0.044 0.000 2.642 51 G HA2 0.769 4.730 3.960 0.001 0.000 0.293 51 G HA3 0.769 4.730 3.960 0.001 0.000 0.293 51 G C -1.966 173.002 174.900 0.114 0.000 1.341 51 G CA -0.450 44.740 45.100 0.150 0.000 0.916 51 G HN 1.002 nan 8.290 nan 0.000 0.474 52 I N 0.334 120.993 120.570 0.149 0.000 2.498 52 I HA 0.526 4.697 4.170 0.001 0.000 0.290 52 I C -0.849 175.356 176.117 0.146 0.000 1.032 52 I CA -1.239 60.129 61.300 0.114 0.000 1.073 52 I CB 1.686 39.736 38.000 0.084 0.000 1.251 52 I HN 0.320 nan 8.210 nan 0.000 0.426 53 I N 8.010 128.656 120.570 0.127 0.000 2.301 53 I HA 0.627 4.798 4.170 0.001 0.000 0.292 53 I C 0.028 176.180 176.117 0.058 0.000 1.046 53 I CA 0.015 61.384 61.300 0.115 0.000 1.282 53 I CB 0.901 38.971 38.000 0.116 0.000 1.409 53 I HN 0.650 nan 8.210 nan 0.000 0.484 54 A N 6.384 129.232 122.820 0.048 0.000 2.604 54 A HA 0.633 4.953 4.320 0.001 0.000 0.295 54 A C -1.248 176.342 177.584 0.011 0.000 1.067 54 A CA -0.822 51.228 52.037 0.022 0.000 0.683 54 A CB 1.827 20.841 19.000 0.023 0.000 1.281 54 A HN 0.604 nan 8.150 nan 0.000 0.407 55 K N 0.996 121.395 120.400 -0.002 0.000 2.274 55 K HA 0.676 4.996 4.320 0.001 0.000 0.262 55 K C -0.445 176.145 176.600 -0.016 0.000 0.961 55 K CA -0.512 55.768 56.287 -0.011 0.000 0.833 55 K CB 1.453 33.946 32.500 -0.012 0.000 1.102 55 K HN 0.993 nan 8.250 nan 0.000 0.436 56 V N 0.331 120.224 119.914 -0.034 0.000 3.166 56 V HA 0.803 4.923 4.120 0.001 0.000 0.317 56 V C 0.273 176.330 176.094 -0.062 0.000 1.136 56 V CA -0.838 61.437 62.300 -0.041 0.000 1.035 56 V CB 1.330 33.117 31.823 -0.059 0.000 1.110 56 V HN 0.786 nan 8.190 nan 0.000 0.450 57 G N -0.494 108.275 108.800 -0.052 0.000 2.504 57 G HA2 0.400 4.360 3.960 0.001 0.000 0.288 57 G HA3 0.400 4.360 3.960 0.001 0.000 0.288 57 G C -0.679 174.144 174.900 -0.130 0.000 1.182 57 G CA -0.206 44.863 45.100 -0.052 0.000 0.894 57 G HN 0.903 nan 8.290 nan 0.000 0.521 58 D N 0.322 120.677 120.400 -0.076 0.000 2.688 58 D HA 0.264 4.905 4.640 0.001 0.000 0.228 58 D C -0.371 175.956 176.300 0.046 0.000 1.116 58 D CA -0.370 53.607 54.000 -0.038 0.000 1.023 58 D CB -0.292 40.532 40.800 0.040 0.000 1.100 58 D HN 0.407 nan 8.370 nan 0.000 0.487 59 D N -1.257 119.148 120.400 0.008 0.000 2.626 59 D HA 0.161 4.802 4.640 0.001 0.000 0.278 59 D C 0.904 177.271 176.300 0.110 0.000 1.211 59 D CA -0.604 53.424 54.000 0.046 0.000 0.903 59 D CB 0.673 41.453 40.800 -0.033 0.000 1.408 59 D HN -0.232 nan 8.370 nan 0.000 0.454 60 E N 0.003 120.202 120.200 -0.001 0.000 2.085 60 E HA -0.095 4.256 4.350 0.001 0.000 0.194 60 E C 1.756 178.446 176.600 0.149 0.000 0.994 60 E CA 1.160 57.585 56.400 0.041 0.000 0.801 60 E CB -0.296 29.325 29.700 -0.131 0.000 0.743 60 E HN 0.561 nan 8.360 nan 0.000 0.453 61 F N 0.434 120.434 119.950 0.083 0.000 2.171 61 F HA -0.120 4.408 4.527 0.001 0.000 0.300 61 F C 2.517 178.328 175.800 0.018 0.000 1.090 61 F CA 0.446 58.478 58.000 0.053 0.000 1.293 61 F CB -0.352 38.686 39.000 0.063 0.000 1.013 61 F HN 0.137 nan 8.300 nan 0.000 0.486 62 G N -0.433 108.452 108.800 0.142 0.000 2.433 62 G HA2 -0.277 3.683 3.960 0.001 0.000 0.216 62 G HA3 -0.277 3.683 3.960 0.001 0.000 0.216 62 G C 1.262 176.091 174.900 -0.117 0.000 1.186 62 G CA 0.735 45.800 45.100 -0.058 0.000 0.779 62 G HN 0.326 nan 8.290 nan 0.000 0.543 63 Y N 0.514 120.870 120.300 0.092 0.000 2.224 63 Y HA -0.130 4.421 4.550 0.001 0.000 0.289 63 Y C 2.739 178.703 175.900 0.107 0.000 1.146 63 Y CA 1.317 59.465 58.100 0.080 0.000 1.182 63 Y CB -0.403 38.088 38.460 0.052 0.000 0.983 63 Y HN 0.263 nan 8.280 nan 0.000 0.524 64 N N -0.020 118.836 118.700 0.261 0.000 2.036 64 N HA -0.288 4.453 4.740 0.001 0.000 0.195 64 N C 1.994 177.626 175.510 0.203 0.000 1.037 64 N CA 1.255 54.436 53.050 0.219 0.000 0.855 64 N CB -0.243 38.378 38.487 0.224 0.000 1.033 64 N HN 0.350 nan 8.380 nan 0.000 0.423 65 A N 0.723 123.638 122.820 0.157 0.000 1.902 65 A HA -0.098 4.223 4.320 0.001 0.000 0.217 65 A C 2.139 179.832 177.584 0.182 0.000 1.181 65 A CA 1.060 53.187 52.037 0.151 0.000 0.623 65 A CB -0.679 18.375 19.000 0.090 0.000 0.818 65 A HN 0.371 nan 8.150 nan 0.000 0.443 66 I N -0.365 120.286 120.570 0.135 0.000 2.127 66 I HA -0.306 3.864 4.170 0.001 0.000 0.241 66 I C 2.563 178.769 176.117 0.147 0.000 1.075 66 I CA 1.918 63.293 61.300 0.125 0.000 1.334 66 I CB -0.508 37.559 38.000 0.110 0.000 1.040 66 I HN 0.420 nan 8.210 nan 0.000 0.405 67 E N 0.080 120.388 120.200 0.181 0.000 2.051 67 E HA -0.261 4.089 4.350 0.001 0.000 0.192 67 E C 1.956 178.647 176.600 0.153 0.000 0.991 67 E CA 1.481 57.973 56.400 0.154 0.000 0.799 67 E CB -0.327 29.472 29.700 0.165 0.000 0.748 67 E HN 0.585 nan 8.360 nan 0.000 0.449 68 W N 1.745 123.074 121.300 0.048 0.000 2.315 68 W HA -0.258 4.403 4.660 0.001 0.000 0.323 68 W C 1.774 178.314 176.519 0.036 0.000 1.233 68 W CA 1.491 58.858 57.345 0.037 0.000 1.267 68 W CB -0.440 29.038 29.460 0.031 0.000 1.160 68 W HN 0.076 nan 8.180 nan 0.000 0.474 69 L N 0.255 121.552 121.223 0.123 0.000 2.046 69 L HA -0.220 4.120 4.340 0.001 0.000 0.208 69 L C 2.876 179.716 176.870 -0.049 0.000 1.077 69 L CA 1.666 56.519 54.840 0.021 0.000 0.747 69 L CB -1.132 41.004 42.059 0.128 0.000 0.896 69 L HN -0.020 nan 8.230 nan 0.000 0.432 70 R N 0.558 121.054 120.500 -0.007 0.000 2.103 70 R HA -0.185 4.156 4.340 0.001 0.000 0.242 70 R C 2.190 178.443 176.300 -0.078 0.000 1.142 70 R CA 1.777 57.864 56.100 -0.021 0.000 0.960 70 R CB -0.540 29.766 30.300 0.011 0.000 0.858 70 R HN 0.417 nan 8.270 nan 0.000 0.439 71 G N -0.232 108.487 108.800 -0.136 0.000 2.443 71 G HA2 -0.202 3.758 3.960 0.001 0.000 0.219 71 G HA3 -0.202 3.758 3.960 0.001 0.000 0.219 71 G C 1.194 175.934 174.900 -0.265 0.000 1.131 71 G CA 0.106 45.088 45.100 -0.196 0.000 0.775 71 G HN 0.297 nan 8.290 nan 0.000 0.547 72 Q N -0.275 119.324 119.800 -0.334 0.000 2.451 72 Q HA 0.163 4.503 4.340 0.001 0.000 0.206 72 Q C 1.841 177.755 176.000 -0.143 0.000 0.947 72 Q CA 0.716 56.339 55.803 -0.300 0.000 0.937 72 Q CB 0.421 28.941 28.738 -0.364 0.000 1.025 72 Q HN 0.572 nan 8.270 nan 0.000 0.511 73 G N -0.177 108.563 108.800 -0.100 0.000 2.179 73 G HA2 -0.235 3.725 3.960 0.001 0.000 0.220 73 G HA3 -0.235 3.725 3.960 0.001 0.000 0.220 73 G C 0.186 175.081 174.900 -0.008 0.000 0.990 73 G CA 0.144 45.217 45.100 -0.045 0.000 0.646 73 G HN 0.195 nan 8.290 nan 0.000 0.517 74 V N 1.656 121.566 119.914 -0.007 0.000 2.585 74 V HA 0.347 4.467 4.120 0.001 0.000 0.296 74 V C 0.774 176.895 176.094 0.045 0.000 1.035 74 V CA -0.082 62.237 62.300 0.032 0.000 1.084 74 V CB 1.474 33.323 31.823 0.043 0.000 0.953 74 V HN 0.379 nan 8.190 nan 0.000 0.483 75 D N 3.880 124.326 120.400 0.075 0.000 2.382 75 D HA 0.091 4.731 4.640 0.001 0.000 0.259 75 D C 0.250 176.608 176.300 0.098 0.000 1.224 75 D CA 0.346 54.403 54.000 0.095 0.000 0.894 75 D CB 1.482 42.377 40.800 0.159 0.000 1.127 75 D HN 0.260 nan 8.370 nan 0.000 0.487 76 V N 3.161 123.108 119.914 0.054 0.000 3.477 76 V HA -0.048 4.073 4.120 0.001 0.000 0.297 76 V C 1.928 178.016 176.094 -0.010 0.000 1.433 76 V CA 0.906 63.230 62.300 0.039 0.000 1.052 76 V CB 0.172 32.017 31.823 0.037 0.000 0.895 76 V HN 0.696 nan 8.190 nan 0.000 0.438 77 S N -0.946 114.715 115.700 -0.064 0.000 2.515 77 S HA -0.091 4.379 4.470 0.001 0.000 0.231 77 S C 1.287 175.622 174.600 -0.442 0.000 0.987 77 S CA 0.873 58.937 58.200 -0.227 0.000 0.936 77 S CB -0.376 62.656 63.200 -0.281 0.000 0.766 77 S HN 0.728 nan 8.310 nan 0.000 0.528 78 H N 0.218 119.166 119.070 -0.205 0.000 2.487 78 H HA 0.428 4.985 4.556 0.001 0.000 0.290 78 H C -0.017 175.262 175.328 -0.081 0.000 1.081 78 H CA -0.190 55.728 56.048 -0.217 0.000 1.116 78 H CB -0.004 29.483 29.762 -0.459 0.000 1.560 78 H HN 0.451 nan 8.280 nan 0.000 0.548 79 M N 0.992 120.597 119.600 0.009 0.000 2.247 79 M HA 0.198 4.679 4.480 0.001 0.000 0.326 79 M C 0.287 176.580 176.300 -0.012 0.000 1.134 79 M CA 0.083 55.391 55.300 0.014 0.000 1.136 79 M CB 0.993 33.600 32.600 0.012 0.000 1.454 79 M HN -0.166 nan 8.290 nan 0.000 0.467 80 K N 2.093 122.487 120.400 -0.010 0.000 2.259 80 K HA 0.620 4.941 4.320 0.001 0.000 0.249 80 K C -1.135 175.442 176.600 -0.039 0.000 0.942 80 K CA -0.471 55.803 56.287 -0.020 0.000 0.816 80 K CB 1.966 34.461 32.500 -0.009 0.000 1.155 80 K HN 0.620 nan 8.250 nan 0.000 0.428 81 I N 1.782 122.325 120.570 -0.045 0.000 2.330 81 I HA 0.076 4.246 4.170 0.001 0.000 0.289 81 I C 0.098 176.192 176.117 -0.038 0.000 1.001 81 I CA -0.558 60.700 61.300 -0.070 0.000 1.193 81 I CB 1.275 39.221 38.000 -0.090 0.000 1.345 81 I HN 0.348 nan 8.210 nan 0.000 0.461 82 D N 9.308 129.686 120.400 -0.036 0.000 2.277 82 D HA 0.199 4.840 4.640 0.001 0.000 0.249 82 D C -1.773 174.520 176.300 -0.012 0.000 1.134 82 D CA -1.779 52.211 54.000 -0.017 0.000 0.863 82 D CB 2.092 42.884 40.800 -0.013 0.000 1.143 82 D HN 0.254 nan 8.370 nan 0.000 0.458 83 P HA 0.033 nan 4.420 nan 0.000 0.255 83 P C 0.482 177.787 177.300 0.008 0.000 1.248 83 P CA 0.246 63.350 63.100 0.007 0.000 0.807 83 P CB 0.294 32.002 31.700 0.012 0.000 1.150 84 S N -2.184 113.520 115.700 0.005 0.000 2.780 84 S HA 0.630 5.100 4.470 0.001 0.000 0.248 84 S C 0.444 175.050 174.600 0.010 0.000 1.036 84 S CA -0.317 57.887 58.200 0.008 0.000 1.061 84 S CB 0.112 63.315 63.200 0.006 0.000 1.037 84 S HN 0.144 nan 8.310 nan 0.000 0.584 85 A N 2.229 125.055 122.820 0.010 0.000 2.515 85 A HA 0.882 5.202 4.320 0.001 0.000 0.298 85 A C -3.219 174.380 177.584 0.026 0.000 1.059 85 A CA -1.814 50.234 52.037 0.018 0.000 0.698 85 A CB 1.249 20.258 19.000 0.014 0.000 1.289 85 A HN 0.217 nan 8.150 nan 0.000 0.404 86 P HA 0.333 nan 4.420 nan 0.000 0.281 86 P C -0.183 177.169 177.300 0.087 0.000 1.249 86 P CA 0.020 63.160 63.100 0.067 0.000 0.810 86 P CB 0.623 32.377 31.700 0.090 0.000 1.008 87 T N 1.390 116.012 114.554 0.114 0.000 2.908 87 T HA 0.228 4.578 4.350 0.001 0.000 0.301 87 T C 1.113 175.912 174.700 0.165 0.000 1.019 87 T CA 0.466 62.646 62.100 0.132 0.000 1.152 87 T CB -0.154 68.819 68.868 0.176 0.000 0.966 87 T HN 0.560 nan 8.240 nan 0.000 0.540 88 G N 2.135 111.010 108.800 0.125 0.000 2.491 88 G HA2 0.508 4.468 3.960 0.001 0.000 0.242 88 G HA3 0.508 4.468 3.960 0.001 0.000 0.242 88 G C -0.132 174.881 174.900 0.187 0.000 1.266 88 G CA -0.621 44.569 45.100 0.150 0.000 0.844 88 G HN 0.919 nan 8.290 nan 0.000 0.571 89 I N -0.954 119.775 120.570 0.264 0.000 3.095 89 I HA 0.949 5.120 4.170 0.001 0.000 0.310 89 I C -1.077 175.329 176.117 0.481 0.000 1.196 89 I CA -1.481 59.981 61.300 0.269 0.000 0.985 89 I CB 2.694 40.779 38.000 0.142 0.000 1.250 89 I HN 0.545 nan 8.210 nan 0.000 0.446 90 F N 0.679 120.659 119.950 0.049 0.000 2.713 90 F HA 0.782 5.309 4.527 0.001 0.000 0.311 90 F C -2.347 173.383 175.800 -0.116 0.000 1.141 90 F CA -1.599 56.461 58.000 0.099 0.000 0.939 90 F CB 0.949 39.997 39.000 0.081 0.000 1.325 90 F HN 0.362 nan 8.300 nan 0.000 0.453 91 F N 2.083 122.049 119.950 0.028 0.000 2.492 91 F HA 0.733 5.260 4.527 0.001 0.000 0.327 91 F C -0.224 175.570 175.800 -0.011 0.000 1.079 91 F CA -1.020 56.955 58.000 -0.042 0.000 0.967 91 F CB 1.963 40.961 39.000 -0.003 0.000 1.169 91 F HN 0.360 nan 8.300 nan 0.000 0.472 92 I N 2.063 122.729 120.570 0.161 0.000 2.362 92 I HA 0.277 4.448 4.170 0.001 0.000 0.289 92 I C -0.583 175.643 176.117 0.181 0.000 0.994 92 I CA -0.695 60.691 61.300 0.143 0.000 1.158 92 I CB 1.737 39.764 38.000 0.046 0.000 1.315 92 I HN 0.546 nan 8.210 nan 0.000 0.451 93 Q N 7.162 127.053 119.800 0.151 0.000 2.303 93 Q HA 0.430 4.770 4.340 0.001 0.000 0.257 93 Q C -0.936 175.098 176.000 0.058 0.000 0.941 93 Q CA -0.622 55.254 55.803 0.122 0.000 0.931 93 Q CB 1.002 29.824 28.738 0.140 0.000 1.215 93 Q HN 0.565 nan 8.270 nan 0.000 0.437 94 R N 2.528 123.021 120.500 -0.012 0.000 2.460 94 R HA 0.295 4.635 4.340 0.001 0.000 0.303 94 R C -0.580 175.673 176.300 -0.079 0.000 0.968 94 R CA -0.619 55.371 56.100 -0.183 0.000 0.889 94 R CB 0.836 30.889 30.300 -0.412 0.000 1.123 94 R HN 0.942 nan 8.270 nan 0.000 0.455 95 H N -0.664 118.472 119.070 0.110 0.000 2.992 95 H HA -0.280 4.277 4.556 0.001 0.000 0.266 95 H C -1.228 174.202 175.328 0.171 0.000 1.200 95 H CA 0.944 57.057 56.048 0.109 0.000 1.135 95 H CB -1.223 28.593 29.762 0.091 0.000 1.282 95 H HN 0.609 nan 8.280 nan 0.000 0.351 96 Y N -0.094 120.278 120.300 0.120 0.000 2.442 96 Y HA 0.293 4.843 4.550 0.001 0.000 0.330 96 Y C -2.457 173.484 175.900 0.068 0.000 1.100 96 Y CA -2.255 55.898 58.100 0.089 0.000 1.034 96 Y CB 1.629 40.137 38.460 0.081 0.000 1.285 96 Y HN -0.239 nan 8.280 nan 0.000 0.440 97 P HA 0.020 nan 4.420 nan 0.000 0.245 97 P C -0.668 176.463 177.300 -0.283 0.000 1.212 97 P CA 0.679 63.312 63.100 -0.779 0.000 0.774 97 P CB 0.409 31.738 31.700 -0.618 0.000 0.999 98 V N 1.697 121.557 119.914 -0.090 0.000 2.378 98 V HA 0.322 4.442 4.120 0.001 0.000 0.288 98 V C -2.463 173.669 176.094 0.063 0.000 1.016 98 V CA -2.528 59.764 62.300 -0.014 0.000 0.840 98 V CB 1.447 33.273 31.823 0.005 0.000 0.994 98 V HN -0.143 nan 8.190 nan 0.000 0.431 99 P HA 0.237 nan 4.420 nan 0.000 0.265 99 P C 0.715 178.061 177.300 0.077 0.000 1.193 99 P CA 0.308 63.438 63.100 0.050 0.000 0.765 99 P CB 0.297 31.994 31.700 -0.005 0.000 0.823 100 L N -1.373 119.928 121.223 0.130 0.000 5.044 100 L HA -0.245 4.096 4.340 0.001 0.000 0.412 100 L C 0.313 177.325 176.870 0.237 0.000 0.971 100 L CA 1.047 55.999 54.840 0.187 0.000 1.411 100 L CB -1.294 40.803 42.059 0.063 0.000 1.884 100 L HN 0.433 nan 8.230 nan 0.000 0.631 101 K N 0.636 121.168 120.400 0.219 0.000 2.221 101 K HA 0.832 5.152 4.320 0.001 0.000 0.243 101 K C 0.020 176.680 176.600 0.100 0.000 0.968 101 K CA -0.446 55.920 56.287 0.131 0.000 0.846 101 K CB 2.121 34.675 32.500 0.090 0.000 1.141 101 K HN -0.035 nan 8.250 nan 0.000 0.434 102 S N 0.553 116.291 115.700 0.063 0.000 2.634 102 S HA 0.539 5.010 4.470 0.001 0.000 0.296 102 S C -1.075 173.563 174.600 0.063 0.000 1.104 102 S CA -0.871 57.351 58.200 0.037 0.000 0.920 102 S CB 2.017 65.223 63.200 0.011 0.000 1.111 102 S HN 0.429 nan 8.310 nan 0.000 0.493 103 E N 0.582 120.824 120.200 0.070 0.000 2.292 103 E HA 0.491 4.842 4.350 0.001 0.000 0.272 103 E C -1.430 175.214 176.600 0.072 0.000 0.881 103 E CA -0.511 55.930 56.400 0.068 0.000 0.754 103 E CB 2.085 31.828 29.700 0.072 0.000 1.201 103 E HN 0.398 nan 8.360 nan 0.000 0.425 104 S N 2.149 117.853 115.700 0.007 0.000 2.462 104 S HA 0.453 4.923 4.470 0.001 0.000 0.294 104 S C -0.427 174.007 174.600 -0.277 0.000 1.144 104 S CA -0.548 57.616 58.200 -0.060 0.000 1.088 104 S CB 0.314 63.339 63.200 -0.293 0.000 1.009 104 S HN 0.300 nan 8.310 nan 0.000 0.484 105 I N 3.976 124.505 120.570 -0.068 0.000 2.354 105 I HA 0.312 4.482 4.170 0.001 0.000 0.286 105 I C -1.018 175.166 176.117 0.111 0.000 1.007 105 I CA -0.421 60.867 61.300 -0.020 0.000 1.167 105 I CB 0.531 38.614 38.000 0.137 0.000 1.320 105 I HN 0.508 nan 8.210 nan 0.000 0.458 106 Y N 5.534 125.939 120.300 0.175 0.000 2.304 106 Y HA 0.350 4.901 4.550 0.001 0.000 0.328 106 Y C -0.509 175.381 175.900 -0.018 0.000 1.123 106 Y CA -0.325 57.869 58.100 0.155 0.000 1.218 106 Y CB 0.536 39.004 38.460 0.014 0.000 1.207 106 Y HN 0.380 nan 8.280 nan 0.000 0.495 107 Y N 3.152 123.669 120.300 0.362 0.000 2.787 107 Y HA 0.331 4.882 4.550 0.001 0.000 0.352 107 Y C 0.738 176.750 175.900 0.188 0.000 1.027 107 Y CA -0.626 57.616 58.100 0.237 0.000 1.219 107 Y CB 0.707 39.303 38.460 0.226 0.000 1.110 107 Y HN 0.631 nan 8.280 nan 0.000 0.614 108 R N -0.725 119.890 120.500 0.192 0.000 2.539 108 R HA 0.285 4.625 4.340 0.001 0.000 0.342 108 R C -0.463 175.853 176.300 0.026 0.000 0.941 108 R CA -0.563 55.597 56.100 0.100 0.000 1.146 108 R CB 0.265 30.581 30.300 0.026 0.000 1.541 108 R HN 0.104 nan 8.270 nan 0.000 0.525 109 K N 1.596 122.010 120.400 0.023 0.000 2.447 109 K HA 0.176 4.497 4.320 0.001 0.000 0.281 109 K C 0.677 177.285 176.600 0.014 0.000 1.031 109 K CA 1.638 57.923 56.287 -0.003 0.000 1.019 109 K CB 0.714 33.211 32.500 -0.005 0.000 0.918 109 K HN 0.445 nan 8.250 nan 0.000 0.476 110 G N 2.552 111.349 108.800 -0.005 0.000 2.203 110 G HA2 -0.334 3.627 3.960 0.001 0.000 0.263 110 G HA3 -0.334 3.627 3.960 0.001 0.000 0.263 110 G C 0.186 175.094 174.900 0.014 0.000 1.012 110 G CA 0.587 45.688 45.100 0.002 0.000 0.749 110 G HN 0.750 nan 8.290 nan 0.000 0.512 111 S N -0.932 114.777 115.700 0.015 0.000 2.598 111 S HA 0.630 5.101 4.470 0.001 0.000 0.256 111 S C 1.920 176.527 174.600 0.013 0.000 1.350 111 S CA 0.508 58.726 58.200 0.030 0.000 0.984 111 S CB 1.369 64.590 63.200 0.036 0.000 0.930 111 S HN 1.687 nan 8.310 nan 0.000 0.577 112 A N 1.369 124.200 122.820 0.018 0.000 1.933 112 A HA 0.150 4.471 4.320 0.001 0.000 0.218 112 A C 2.272 179.852 177.584 -0.007 0.000 1.175 112 A CA 1.607 53.646 52.037 0.003 0.000 0.628 112 A CB -1.878 17.122 19.000 0.001 0.000 0.814 112 A HN 1.191 nan 8.150 nan 0.000 0.444 113 G N 0.149 108.945 108.800 -0.006 0.000 2.442 113 G HA2 -0.256 3.704 3.960 0.001 0.000 0.219 113 G HA3 -0.256 3.704 3.960 0.001 0.000 0.219 113 G C 1.888 176.764 174.900 -0.040 0.000 1.141 113 G CA 1.780 46.867 45.100 -0.021 0.000 0.763 113 G HN 0.942 nan 8.290 nan 0.000 0.554 114 S N -0.219 115.455 115.700 -0.043 0.000 2.515 114 S HA 0.088 4.558 4.470 0.001 0.000 0.231 114 S C 1.780 176.353 174.600 -0.044 0.000 0.987 114 S CA 1.026 59.190 58.200 -0.059 0.000 0.936 114 S CB -0.036 63.127 63.200 -0.061 0.000 0.766 114 S HN 0.423 nan 8.310 nan 0.000 0.528 115 K N 0.551 120.933 120.400 -0.029 0.000 2.387 115 K HA 0.328 4.649 4.320 0.001 0.000 0.198 115 K C -0.003 176.585 176.600 -0.019 0.000 1.022 115 K CA -0.391 55.883 56.287 -0.022 0.000 1.128 115 K CB 0.036 32.528 32.500 -0.013 0.000 0.853 115 K HN 0.340 nan 8.250 nan 0.000 0.523 116 L N 1.966 123.174 121.223 -0.024 0.000 2.578 116 L HA -0.070 4.271 4.340 0.001 0.000 0.279 116 L C -0.061 176.797 176.870 -0.019 0.000 1.227 116 L CA 0.857 55.685 54.840 -0.019 0.000 0.900 116 L CB 0.324 42.366 42.059 -0.028 0.000 1.144 116 L HN 0.150 nan 8.230 nan 0.000 0.496 117 S N 3.438 119.133 115.700 -0.008 0.000 2.618 117 S HA 0.671 5.141 4.470 0.001 0.000 0.277 117 S C -2.276 172.327 174.600 0.005 0.000 1.138 117 S CA -1.028 57.169 58.200 -0.005 0.000 0.844 117 S CB 1.682 64.880 63.200 -0.003 0.000 1.127 117 S HN 0.438 nan 8.310 nan 0.000 0.474 118 P HA -0.142 nan 4.420 nan 0.000 0.218 118 P C 1.121 178.435 177.300 0.025 0.000 1.146 118 P CA 1.313 64.425 63.100 0.020 0.000 0.813 118 P CB -0.120 31.594 31.700 0.024 0.000 0.778 119 E N -0.840 119.372 120.200 0.020 0.000 2.516 119 E HA -0.114 4.236 4.350 0.001 0.000 0.199 119 E C 0.415 177.032 176.600 0.029 0.000 1.069 119 E CA 0.788 57.202 56.400 0.023 0.000 0.876 119 E CB -0.678 29.032 29.700 0.017 0.000 0.843 119 E HN 0.335 nan 8.360 nan 0.000 0.530 120 D N 0.968 121.386 120.400 0.030 0.000 2.360 120 D HA 0.065 4.705 4.640 0.001 0.000 0.210 120 D C 0.099 176.436 176.300 0.063 0.000 1.047 120 D CA 0.113 54.137 54.000 0.040 0.000 0.854 120 D CB 0.932 41.750 40.800 0.029 0.000 0.936 120 D HN -0.005 nan 8.370 nan 0.000 0.514 121 V N 2.123 122.070 119.914 0.056 0.000 2.334 121 V HA 0.112 4.233 4.120 0.001 0.000 0.267 121 V C -0.147 175.991 176.094 0.074 0.000 1.040 121 V CA -0.855 61.484 62.300 0.065 0.000 0.866 121 V CB 1.300 33.146 31.823 0.039 0.000 1.019 121 V HN -0.110 nan 8.190 nan 0.000 0.468 122 D N 3.204 123.667 120.400 0.105 0.000 2.295 122 D HA 0.121 4.761 4.640 0.001 0.000 0.248 122 D C 1.104 177.455 176.300 0.085 0.000 1.154 122 D CA -0.121 53.942 54.000 0.104 0.000 0.857 122 D CB 1.377 42.261 40.800 0.140 0.000 1.117 122 D HN 0.667 nan 8.370 nan 0.000 0.468 123 E N 3.014 123.251 120.200 0.062 0.000 2.051 123 E HA -0.268 4.083 4.350 0.001 0.000 0.192 123 E C 1.411 178.033 176.600 0.037 0.000 0.991 123 E CA 1.217 57.642 56.400 0.041 0.000 0.799 123 E CB 0.134 29.857 29.700 0.038 0.000 0.748 123 E HN 0.771 nan 8.360 nan 0.000 0.449 124 E N -0.488 119.748 120.200 0.059 0.000 2.110 124 E HA -0.251 4.099 4.350 0.001 0.000 0.193 124 E C 2.053 178.697 176.600 0.074 0.000 0.988 124 E CA 1.127 57.564 56.400 0.061 0.000 0.804 124 E CB -0.583 29.161 29.700 0.073 0.000 0.745 124 E HN 0.501 nan 8.360 nan 0.000 0.458 125 Y N 0.987 121.235 120.300 -0.087 0.000 2.133 125 Y HA -0.205 4.346 4.550 0.001 0.000 0.287 125 Y C 2.275 178.083 175.900 -0.153 0.000 1.134 125 Y CA 1.521 59.504 58.100 -0.195 0.000 1.133 125 Y CB -0.028 38.149 38.460 -0.471 0.000 0.987 125 Y HN -0.062 nan 8.280 nan 0.000 0.502 126 V N 1.042 120.836 119.914 -0.201 0.000 2.392 126 V HA -0.324 3.797 4.120 0.001 0.000 0.249 126 V C 2.234 178.214 176.094 -0.189 0.000 1.059 126 V CA 1.951 64.103 62.300 -0.247 0.000 1.051 126 V CB -0.563 31.196 31.823 -0.107 0.000 0.658 126 V HN 0.344 nan 8.190 nan 0.000 0.455 127 K N 0.792 121.129 120.400 -0.105 0.000 2.280 127 K HA -0.106 4.214 4.320 0.001 0.000 0.202 127 K C 2.351 178.900 176.600 -0.084 0.000 1.047 127 K CA 1.594 57.839 56.287 -0.070 0.000 0.942 127 K CB -0.526 31.959 32.500 -0.025 0.000 0.739 127 K HN 0.711 nan 8.250 nan 0.000 0.457 128 S N 0.075 115.702 115.700 -0.121 0.000 2.481 128 S HA 0.088 4.559 4.470 0.001 0.000 0.231 128 S C 1.006 175.516 174.600 -0.150 0.000 0.996 128 S CA 0.108 58.245 58.200 -0.105 0.000 0.942 128 S CB -0.063 63.100 63.200 -0.062 0.000 0.768 128 S HN 0.191 nan 8.310 nan 0.000 0.520 129 A N 1.653 124.340 122.820 -0.222 0.000 2.371 129 A HA 0.370 4.690 4.320 0.001 0.000 0.257 129 A C 0.815 178.311 177.584 -0.145 0.000 1.089 129 A CA -0.341 51.565 52.037 -0.219 0.000 0.794 129 A CB 0.258 19.089 19.000 -0.281 0.000 1.029 129 A HN 0.301 nan 8.150 nan 0.000 0.488 130 D N -0.188 120.118 120.400 -0.156 0.000 2.234 130 D HA 0.045 4.685 4.640 0.001 0.000 0.205 130 D C -0.153 176.097 176.300 -0.083 0.000 0.962 130 D CA 1.270 55.199 54.000 -0.117 0.000 0.855 130 D CB 0.159 40.835 40.800 -0.206 0.000 0.951 130 D HN 0.300 nan 8.370 nan 0.000 0.500 131 L N 0.509 121.636 121.223 -0.160 0.000 2.464 131 L HA 0.297 4.638 4.340 0.001 0.000 0.266 131 L C -1.405 175.387 176.870 -0.129 0.000 0.965 131 L CA -0.725 54.075 54.840 -0.067 0.000 0.833 131 L CB 2.470 44.538 42.059 0.016 0.000 1.296 131 L HN -0.366 nan 8.230 nan 0.000 0.405 132 V N 3.899 123.761 119.914 -0.088 0.000 2.459 132 V HA 0.510 4.631 4.120 0.001 0.000 0.295 132 V C -0.920 175.206 176.094 0.053 0.000 1.029 132 V CA -0.556 61.710 62.300 -0.056 0.000 0.874 132 V CB 1.435 33.224 31.823 -0.057 0.000 0.985 132 V HN 0.896 nan 8.190 nan 0.000 0.438 133 H N 2.643 121.704 119.070 -0.016 0.000 2.637 133 H HA 0.812 5.369 4.556 0.001 0.000 0.363 133 H C -0.452 174.881 175.328 0.008 0.000 1.131 133 H CA 0.089 56.127 56.048 -0.015 0.000 1.183 133 H CB 2.133 31.770 29.762 -0.209 0.000 1.637 133 H HN 0.713 nan 8.280 nan 0.000 0.531 134 S N 1.873 117.261 115.700 -0.520 0.000 2.843 134 S HA 0.698 5.169 4.470 0.001 0.000 0.301 134 S C -1.502 172.642 174.600 -0.760 0.000 1.206 134 S CA -0.092 57.833 58.200 -0.458 0.000 0.875 134 S CB 0.758 63.815 63.200 -0.239 0.000 1.248 134 S HN 0.995 nan 8.310 nan 0.000 0.555 135 S N -0.854 114.505 115.700 -0.568 0.000 2.638 135 S HA 0.609 5.080 4.470 0.001 0.000 0.274 135 S C 1.027 175.322 174.600 -0.508 0.000 1.157 135 S CA -0.038 57.639 58.200 -0.871 0.000 0.826 135 S CB 0.672 63.573 63.200 -0.499 0.000 1.139 135 S HN 1.200 nan 8.310 nan 0.000 0.474 136 G N 0.576 109.097 108.800 -0.465 0.000 2.462 136 G HA2 -0.078 3.883 3.960 0.001 0.000 0.220 136 G HA3 -0.078 3.883 3.960 0.001 0.000 0.220 136 G C 1.058 175.850 174.900 -0.180 0.000 1.121 136 G CA 1.029 46.161 45.100 0.054 0.000 0.758 136 G HN 0.702 nan 8.290 nan 0.000 0.559 137 I N 0.825 121.241 120.570 -0.257 0.000 2.226 137 I HA -0.151 4.019 4.170 0.001 0.000 0.245 137 I C 2.922 178.814 176.117 -0.373 0.000 1.100 137 I CA 1.512 62.602 61.300 -0.350 0.000 1.374 137 I CB -0.390 37.452 38.000 -0.263 0.000 1.057 137 I HN 0.071 nan 8.210 nan 0.000 0.413 138 T N 1.238 115.633 114.554 -0.265 0.000 2.857 138 T HA -0.033 4.318 4.350 0.001 0.000 0.266 138 T C 1.954 176.530 174.700 -0.207 0.000 1.048 138 T CA 0.977 62.949 62.100 -0.213 0.000 1.139 138 T CB -0.258 68.510 68.868 -0.165 0.000 0.874 138 T HN 0.232 nan 8.240 nan 0.000 0.455 139 L N 0.792 121.909 121.223 -0.177 0.000 2.079 139 L HA -0.097 4.244 4.340 0.001 0.000 0.210 139 L C 2.968 179.618 176.870 -0.367 0.000 1.081 139 L CA 1.373 56.139 54.840 -0.123 0.000 0.752 139 L CB -0.676 41.457 42.059 0.123 0.000 0.896 139 L HN 0.274 nan 8.230 nan 0.000 0.433 140 A N 0.550 122.872 122.820 -0.830 0.000 2.021 140 A HA -0.030 4.291 4.320 0.001 0.000 0.216 140 A C 2.174 179.427 177.584 -0.551 0.000 1.163 140 A CA 0.727 52.083 52.037 -1.136 0.000 0.676 140 A CB -0.422 17.327 19.000 -2.085 0.000 0.818 140 A HN 0.503 nan 8.150 nan 0.000 0.453 141 I N -2.098 118.220 120.570 -0.420 0.000 2.394 141 I HA 0.004 4.175 4.170 0.001 0.000 0.251 141 I C 0.794 176.802 176.117 -0.183 0.000 1.136 141 I CA 1.025 62.152 61.300 -0.289 0.000 1.425 141 I CB -0.339 37.511 38.000 -0.251 0.000 1.079 141 I HN 0.336 nan 8.210 nan 0.000 0.425 142 S N -0.458 115.151 115.700 -0.151 0.000 2.611 142 S HA 0.275 4.745 4.470 0.001 0.000 0.270 142 S C 0.469 175.031 174.600 -0.064 0.000 1.131 142 S CA -0.244 57.903 58.200 -0.089 0.000 0.826 142 S CB 1.106 64.263 63.200 -0.071 0.000 1.095 142 S HN 0.282 nan 8.310 nan 0.000 0.461 143 S N 0.641 116.318 115.700 -0.039 0.000 2.383 143 S HA -0.116 4.355 4.470 0.001 0.000 0.227 143 S C 2.077 176.658 174.600 -0.033 0.000 1.026 143 S CA 1.761 59.943 58.200 -0.030 0.000 0.981 143 S CB -1.645 61.539 63.200 -0.027 0.000 0.818 143 S HN 1.387 nan 8.310 nan 0.000 0.472 144 T N 0.900 115.434 114.554 -0.032 0.000 2.746 144 T HA 0.065 4.416 4.350 0.001 0.000 0.267 144 T C 2.007 176.690 174.700 -0.027 0.000 1.039 144 T CA 1.192 63.276 62.100 -0.027 0.000 1.142 144 T CB -0.918 67.936 68.868 -0.023 0.000 0.866 144 T HN 0.532 nan 8.240 nan 0.000 0.444 145 A N 1.996 124.790 122.820 -0.043 0.000 1.898 145 A HA 0.003 4.323 4.320 0.001 0.000 0.216 145 A C 2.407 179.964 177.584 -0.044 0.000 1.181 145 A CA 1.885 53.889 52.037 -0.055 0.000 0.620 145 A CB -0.784 18.165 19.000 -0.086 0.000 0.819 145 A HN 0.604 nan 8.150 nan 0.000 0.442 146 K N -0.439 119.947 120.400 -0.024 0.000 2.032 146 K HA -0.207 4.114 4.320 0.001 0.000 0.209 146 K C 1.822 178.505 176.600 0.139 0.000 1.048 146 K CA 1.700 58.019 56.287 0.054 0.000 0.927 146 K CB -0.117 32.426 32.500 0.072 0.000 0.712 146 K HN 0.383 nan 8.250 nan 0.000 0.441 147 E N 0.189 120.418 120.200 0.050 0.000 2.150 147 E HA -0.154 4.197 4.350 0.001 0.000 0.193 147 E C 1.935 178.581 176.600 0.077 0.000 0.985 147 E CA 1.070 57.500 56.400 0.050 0.000 0.814 147 E CB -0.243 29.446 29.700 -0.018 0.000 0.752 147 E HN 0.444 nan 8.360 nan 0.000 0.466 148 A N 1.099 123.932 122.820 0.022 0.000 1.908 148 A HA -0.157 4.164 4.320 0.001 0.000 0.218 148 A C 2.612 180.162 177.584 -0.058 0.000 1.181 148 A CA 1.569 53.601 52.037 -0.008 0.000 0.627 148 A CB -0.685 18.300 19.000 -0.025 0.000 0.818 148 A HN 0.145 nan 8.150 nan 0.000 0.445 149 V N -1.641 118.204 119.914 -0.114 0.000 2.343 149 V HA -0.292 3.829 4.120 0.001 0.000 0.247 149 V C 2.324 178.153 176.094 -0.441 0.000 1.051 149 V CA 1.966 64.045 62.300 -0.368 0.000 1.036 149 V CB -1.122 30.423 31.823 -0.463 0.000 0.654 149 V HN 0.659 nan 8.190 nan 0.000 0.451 150 Y N 0.537 120.703 120.300 -0.223 0.000 2.145 150 Y HA -0.257 4.294 4.550 0.001 0.000 0.286 150 Y C 2.652 178.545 175.900 -0.013 0.000 1.145 150 Y CA 2.279 60.356 58.100 -0.039 0.000 1.148 150 Y CB -0.201 38.324 38.460 0.108 0.000 0.981 150 Y HN 0.134 nan 8.280 nan 0.000 0.507 151 K N 0.218 120.696 120.400 0.129 0.000 2.002 151 K HA -0.208 4.113 4.320 0.001 0.000 0.209 151 K C 2.311 178.928 176.600 0.029 0.000 1.048 151 K CA 1.249 57.589 56.287 0.088 0.000 0.930 151 K CB -0.368 32.172 32.500 0.066 0.000 0.714 151 K HN 0.254 nan 8.250 nan 0.000 0.438 152 A N 0.743 123.551 122.820 -0.020 0.000 1.908 152 A HA -0.157 4.164 4.320 0.001 0.000 0.218 152 A C 1.955 179.570 177.584 0.050 0.000 1.181 152 A CA 1.383 53.420 52.037 -0.000 0.000 0.627 152 A CB -0.766 18.226 19.000 -0.014 0.000 0.818 152 A HN 0.362 nan 8.150 nan 0.000 0.445 153 F N 0.160 119.854 119.950 -0.428 0.000 2.186 153 F HA -0.069 4.458 4.527 0.001 0.000 0.299 153 F C 2.311 177.783 175.800 -0.546 0.000 1.090 153 F CA 1.164 58.715 58.000 -0.747 0.000 1.307 153 F CB -1.024 37.002 39.000 -1.623 0.000 1.019 153 F HN 0.358 nan 8.300 nan 0.000 0.489 154 E N 0.230 120.390 120.200 -0.065 0.000 2.097 154 E HA -0.224 4.126 4.350 0.001 0.000 0.196 154 E C 2.270 178.929 176.600 0.098 0.000 1.000 154 E CA 1.678 58.199 56.400 0.202 0.000 0.804 154 E CB -0.281 29.569 29.700 0.250 0.000 0.740 154 E HN 0.363 nan 8.360 nan 0.000 0.454 155 I N 0.778 121.374 120.570 0.042 0.000 2.406 155 I HA -0.079 4.091 4.170 0.001 0.000 0.249 155 I C 1.188 177.299 176.117 -0.010 0.000 1.122 155 I CA -0.080 61.233 61.300 0.021 0.000 1.431 155 I CB -0.194 37.812 38.000 0.011 0.000 1.087 155 I HN -0.015 nan 8.210 nan 0.000 0.424 156 A N 0.887 123.680 122.820 -0.046 0.000 2.445 156 A HA 0.160 4.481 4.320 0.001 0.000 0.242 156 A C 1.456 178.999 177.584 -0.068 0.000 1.075 156 A CA 0.415 52.402 52.037 -0.083 0.000 0.777 156 A CB 0.241 19.152 19.000 -0.148 0.000 1.013 156 A HN 0.397 nan 8.150 nan 0.000 0.493 157 S N 1.685 117.355 115.700 -0.050 0.000 2.421 157 S HA 0.014 4.485 4.470 0.001 0.000 0.224 157 S C 0.456 175.038 174.600 -0.030 0.000 1.035 157 S CA 0.746 58.933 58.200 -0.022 0.000 0.953 157 S CB -0.296 62.904 63.200 0.000 0.000 0.810 157 S HN 0.743 nan 8.310 nan 0.000 0.497 158 N N 0.765 119.436 118.700 -0.048 0.000 2.354 158 N HA 0.554 5.295 4.740 0.001 0.000 0.287 158 N C -1.177 174.256 175.510 -0.129 0.000 1.016 158 N CA -0.604 52.420 53.050 -0.044 0.000 0.871 158 N CB 1.694 40.217 38.487 0.060 0.000 1.299 158 N HN 0.166 nan 8.380 nan 0.000 0.482 159 R N 0.694 121.062 120.500 -0.220 0.000 2.711 159 R HA 0.727 5.068 4.340 0.001 0.000 0.284 159 R C -0.960 175.237 176.300 -0.173 0.000 0.968 159 R CA -0.907 54.921 56.100 -0.453 0.000 0.924 159 R CB 2.071 31.784 30.300 -0.978 0.000 1.162 159 R HN 0.438 nan 8.270 nan 0.000 0.465 160 S N 2.242 117.895 115.700 -0.078 0.000 2.541 160 S HA 0.672 5.143 4.470 0.001 0.000 0.280 160 S C -1.744 172.936 174.600 0.132 0.000 1.112 160 S CA -0.635 57.674 58.200 0.181 0.000 0.925 160 S CB 1.006 64.415 63.200 0.348 0.000 1.067 160 S HN 0.514 nan 8.310 nan 0.000 0.479 161 F N 3.357 123.269 119.950 -0.063 0.000 2.588 161 F HA 0.416 4.944 4.527 0.001 0.000 0.318 161 F C -1.165 174.558 175.800 -0.127 0.000 1.155 161 F CA -0.575 57.319 58.000 -0.176 0.000 0.967 161 F CB 1.500 40.486 39.000 -0.023 0.000 1.236 161 F HN 0.599 nan 8.300 nan 0.000 0.455 162 D N 3.644 123.582 120.400 -0.770 0.000 2.280 162 D HA 0.147 4.788 4.640 0.001 0.000 0.236 162 D C 1.089 176.934 176.300 -0.759 0.000 1.082 162 D CA 0.089 53.812 54.000 -0.461 0.000 0.834 162 D CB 2.140 42.827 40.800 -0.190 0.000 1.100 162 D HN 0.759 nan 8.370 nan 0.000 0.486 163 T N 1.313 115.654 114.554 -0.356 0.000 2.788 163 T HA -0.175 4.175 4.350 0.001 0.000 0.268 163 T C 1.038 175.679 174.700 -0.098 0.000 1.044 163 T CA 0.187 62.186 62.100 -0.168 0.000 1.139 163 T CB -0.203 68.698 68.868 0.055 0.000 0.867 163 T HN 0.517 nan 8.240 nan 0.000 0.454 164 N N 1.616 120.274 118.700 -0.070 0.000 2.702 164 N HA -0.121 4.620 4.740 0.001 0.000 0.261 164 N C -0.617 174.934 175.510 0.069 0.000 0.965 164 N CA 0.324 53.366 53.050 -0.014 0.000 0.795 164 N CB -1.669 36.772 38.487 -0.077 0.000 0.909 164 N HN 0.665 nan 8.380 nan 0.000 0.546 165 I N 0.281 120.940 120.570 0.149 0.000 2.648 165 I HA -0.037 4.134 4.170 0.001 0.000 0.284 165 I C 1.087 177.345 176.117 0.235 0.000 1.153 165 I CA 0.394 61.862 61.300 0.281 0.000 1.426 165 I CB 0.464 38.601 38.000 0.229 0.000 1.381 165 I HN -0.001 nan 8.210 nan 0.000 0.571 166 R N 5.652 126.342 120.500 0.316 0.000 2.472 166 R HA 0.351 4.691 4.340 0.001 0.000 0.294 166 R C 0.364 176.842 176.300 0.296 0.000 1.243 166 R CA -0.312 55.911 56.100 0.204 0.000 1.023 166 R CB 0.809 31.132 30.300 0.038 0.000 1.157 166 R HN 0.636 nan 8.270 nan 0.000 0.530 167 L N 2.376 123.745 121.223 0.244 0.000 2.456 167 L HA -0.067 4.274 4.340 0.001 0.000 0.224 167 L C 1.472 178.458 176.870 0.192 0.000 1.148 167 L CA 1.078 56.052 54.840 0.222 0.000 0.825 167 L CB -0.091 42.048 42.059 0.133 0.000 0.937 167 L HN 0.491 nan 8.230 nan 0.000 0.450 168 K N 0.092 120.604 120.400 0.186 0.000 2.288 168 K HA -0.043 4.277 4.320 0.001 0.000 0.201 168 K C 1.874 178.539 176.600 0.108 0.000 1.048 168 K CA 0.849 57.238 56.287 0.170 0.000 0.956 168 K CB 0.127 32.789 32.500 0.270 0.000 0.746 168 K HN 0.343 nan 8.250 nan 0.000 0.461 169 L N -0.471 120.793 121.223 0.069 0.000 2.354 169 L HA 0.084 4.425 4.340 0.001 0.000 0.212 169 L C 0.218 177.134 176.870 0.078 0.000 1.091 169 L CA -0.169 54.617 54.840 -0.089 0.000 0.828 169 L CB 0.104 41.935 42.059 -0.379 0.000 0.973 169 L HN 0.222 nan 8.230 nan 0.000 0.461 170 W N -1.418 119.868 121.300 -0.023 0.000 3.059 170 W HA 0.445 5.106 4.660 0.001 0.000 0.329 170 W C -0.564 175.957 176.519 0.003 0.000 1.246 170 W CA -2.069 55.269 57.345 -0.012 0.000 1.190 170 W CB -0.158 29.294 29.460 -0.014 0.000 1.423 170 W HN -0.117 nan 8.180 nan 0.000 0.571 171 S N 0.720 116.483 115.700 0.105 0.000 2.603 171 S HA 0.546 5.016 4.470 0.001 0.000 0.268 171 S C 1.188 175.676 174.600 -0.187 0.000 1.317 171 S CA 0.262 58.448 58.200 -0.023 0.000 1.012 171 S CB 1.480 64.670 63.200 -0.017 0.000 0.926 171 S HN 1.450 nan 8.310 nan 0.000 0.539 172 A N 1.139 123.885 122.820 -0.123 0.000 1.917 172 A HA -0.181 4.140 4.320 0.001 0.000 0.219 172 A C 2.153 179.614 177.584 -0.204 0.000 1.182 172 A CA 1.937 53.882 52.037 -0.153 0.000 0.633 172 A CB -1.273 17.684 19.000 -0.072 0.000 0.819 172 A HN 1.022 nan 8.150 nan 0.000 0.448 173 E N -0.337 119.770 120.200 -0.155 0.000 2.051 173 E HA -0.284 4.067 4.350 0.001 0.000 0.192 173 E C 2.047 178.521 176.600 -0.209 0.000 0.991 173 E CA 1.675 57.989 56.400 -0.143 0.000 0.799 173 E CB -0.168 29.479 29.700 -0.088 0.000 0.748 173 E HN 0.751 nan 8.360 nan 0.000 0.449 174 E N 0.369 120.415 120.200 -0.258 0.000 2.072 174 E HA -0.152 4.198 4.350 0.001 0.000 0.191 174 E C 1.857 178.038 176.600 -0.699 0.000 0.985 174 E CA 1.420 57.633 56.400 -0.312 0.000 0.801 174 E CB -0.278 29.330 29.700 -0.152 0.000 0.750 174 E HN 0.310 nan 8.360 nan 0.000 0.452 175 A N 1.480 123.613 122.820 -1.146 0.000 1.865 175 A HA -0.272 4.048 4.320 0.001 0.000 0.217 175 A C 2.219 179.437 177.584 -0.611 0.000 1.191 175 A CA 2.116 53.246 52.037 -1.511 0.000 0.623 175 A CB -0.808 17.502 19.000 -1.149 0.000 0.826 175 A HN 0.335 nan 8.150 nan 0.000 0.444 176 K N -0.510 119.675 120.400 -0.357 0.000 2.020 176 K HA -0.247 4.074 4.320 0.001 0.000 0.212 176 K C 2.345 178.858 176.600 -0.144 0.000 1.050 176 K CA 1.877 58.061 56.287 -0.171 0.000 0.929 176 K CB -0.274 32.153 32.500 -0.121 0.000 0.714 176 K HN 0.406 nan 8.250 nan 0.000 0.443 177 R N 0.388 120.790 120.500 -0.163 0.000 2.094 177 R HA -0.164 4.177 4.340 0.001 0.000 0.239 177 R C 2.164 178.420 176.300 -0.073 0.000 1.137 177 R CA 2.055 58.093 56.100 -0.103 0.000 0.943 177 R CB -0.091 30.153 30.300 -0.093 0.000 0.850 177 R HN 0.275 nan 8.270 nan 0.000 0.433 178 E N 0.322 120.466 120.200 -0.094 0.000 2.072 178 E HA -0.172 4.178 4.350 0.001 0.000 0.191 178 E C 2.093 178.726 176.600 0.055 0.000 0.985 178 E CA 1.221 57.645 56.400 0.039 0.000 0.801 178 E CB -0.157 29.651 29.700 0.180 0.000 0.750 178 E HN 0.483 nan 8.360 nan 0.000 0.452 179 I N 0.715 121.290 120.570 0.008 0.000 2.286 179 I HA -0.221 3.950 4.170 0.001 0.000 0.245 179 I C 2.437 178.490 176.117 -0.106 0.000 1.104 179 I CA 0.568 61.865 61.300 -0.005 0.000 1.397 179 I CB -0.170 37.894 38.000 0.106 0.000 1.072 179 I HN 0.025 nan 8.210 nan 0.000 0.417 180 L N 0.422 121.592 121.223 -0.089 0.000 2.012 180 L HA -0.262 4.079 4.340 0.001 0.000 0.210 180 L C 2.637 179.421 176.870 -0.143 0.000 1.073 180 L CA 1.516 56.270 54.840 -0.144 0.000 0.748 180 L CB -0.610 41.400 42.059 -0.081 0.000 0.891 180 L HN 0.195 nan 8.230 nan 0.000 0.431 181 K N -0.126 120.238 120.400 -0.060 0.000 2.020 181 K HA -0.266 4.054 4.320 0.001 0.000 0.212 181 K C 2.103 178.686 176.600 -0.028 0.000 1.050 181 K CA 1.764 58.047 56.287 -0.005 0.000 0.929 181 K CB -0.425 32.125 32.500 0.084 0.000 0.714 181 K HN 0.098 nan 8.250 nan 0.000 0.443 182 L N 1.441 122.628 121.223 -0.060 0.000 2.046 182 L HA -0.167 4.174 4.340 0.001 0.000 0.208 182 L C 2.072 178.858 176.870 -0.140 0.000 1.077 182 L CA 1.380 56.129 54.840 -0.151 0.000 0.747 182 L CB -0.209 41.639 42.059 -0.352 0.000 0.896 182 L HN 0.165 nan 8.230 nan 0.000 0.432 183 L N -1.125 119.944 121.223 -0.257 0.000 2.056 183 L HA -0.155 4.185 4.340 0.001 0.000 0.207 183 L C 2.513 179.285 176.870 -0.162 0.000 1.078 183 L CA 1.398 56.043 54.840 -0.324 0.000 0.749 183 L CB -0.667 40.954 42.059 -0.729 0.000 0.901 183 L HN 0.456 nan 8.230 nan 0.000 0.433 184 S N -1.513 114.094 115.700 -0.154 0.000 2.522 184 S HA -0.067 4.404 4.470 0.001 0.000 0.227 184 S C 1.926 176.507 174.600 -0.031 0.000 0.986 184 S CA 0.252 58.491 58.200 0.064 0.000 0.929 184 S CB -0.004 63.243 63.200 0.079 0.000 0.769 184 S HN 0.233 nan 8.310 nan 0.000 0.529 185 K N 0.585 120.874 120.400 -0.184 0.000 2.128 185 K HA 0.267 4.587 4.320 0.001 0.000 0.202 185 K C -0.700 175.534 176.600 -0.610 0.000 1.050 185 K CA 0.560 56.559 56.287 -0.479 0.000 0.966 185 K CB 0.079 32.142 32.500 -0.729 0.000 0.759 185 K HN 0.479 nan 8.250 nan 0.000 0.454 186 F N 1.029 120.987 119.950 0.013 0.000 2.477 186 F HA 0.233 4.760 4.527 0.001 0.000 0.335 186 F C 0.350 176.165 175.800 0.025 0.000 1.130 186 F CA -1.074 56.930 58.000 0.006 0.000 0.948 186 F CB 1.275 40.261 39.000 -0.023 0.000 1.154 186 F HN -0.003 nan 8.300 nan 0.000 0.439 187 H N 4.776 123.929 119.070 0.139 0.000 2.683 187 H HA 0.409 4.965 4.556 0.001 0.000 0.339 187 H C -0.970 174.366 175.328 0.013 0.000 1.081 187 H CA -0.051 56.050 56.048 0.089 0.000 1.432 187 H CB 0.904 30.699 29.762 0.055 0.000 1.462 187 H HN 0.622 nan 8.280 nan 0.000 0.557 188 L N 5.167 126.062 121.223 -0.547 0.000 2.322 188 L HA 0.207 4.547 4.340 0.001 0.000 0.279 188 L C 1.755 178.347 176.870 -0.464 0.000 1.036 188 L CA -0.565 54.043 54.840 -0.387 0.000 0.807 188 L CB 1.690 43.628 42.059 -0.202 0.000 1.226 188 L HN 0.605 nan 8.230 nan 0.000 0.433 189 K N 1.990 122.224 120.400 -0.276 0.000 2.116 189 K HA 0.088 4.409 4.320 0.001 0.000 0.203 189 K C -0.338 175.905 176.600 -0.595 0.000 1.052 189 K CA 1.096 57.134 56.287 -0.416 0.000 0.952 189 K CB 0.300 32.550 32.500 -0.417 0.000 0.729 189 K HN 0.378 nan 8.250 nan 0.000 0.446 190 F N 0.652 120.570 119.950 -0.052 0.000 2.539 190 F HA 0.315 4.843 4.527 0.001 0.000 0.318 190 F C -0.764 175.055 175.800 0.032 0.000 1.135 190 F CA -1.245 56.770 58.000 0.025 0.000 0.915 190 F CB 1.666 40.723 39.000 0.095 0.000 1.176 190 F HN -0.212 nan 8.300 nan 0.000 0.440 191 L N 5.205 126.555 121.223 0.211 0.000 2.313 191 L HA 0.712 5.052 4.340 0.001 0.000 0.283 191 L C -1.190 175.750 176.870 0.116 0.000 1.013 191 L CA -0.450 54.455 54.840 0.109 0.000 0.816 191 L CB 1.126 43.155 42.059 -0.049 0.000 1.236 191 L HN 0.502 nan 8.230 nan 0.000 0.419 192 I N 4.944 125.571 120.570 0.095 0.000 2.389 192 I HA 0.635 4.805 4.170 0.001 0.000 0.288 192 I C 0.088 176.222 176.117 0.028 0.000 0.999 192 I CA -0.021 61.332 61.300 0.088 0.000 1.129 192 I CB 1.935 40.039 38.000 0.174 0.000 1.288 192 I HN 0.697 nan 8.210 nan 0.000 0.444 193 T N 3.371 117.947 114.554 0.037 0.000 2.648 193 T HA 0.531 4.882 4.350 0.001 0.000 0.304 193 T C -2.206 172.546 174.700 0.086 0.000 1.312 193 T CA -0.447 61.676 62.100 0.038 0.000 1.023 193 T CB 1.509 70.364 68.868 -0.022 0.000 1.612 193 T HN 0.749 nan 8.240 nan 0.000 0.487 194 D N -1.349 119.118 120.400 0.111 0.000 2.626 194 D HA 0.319 4.960 4.640 0.001 0.000 0.278 194 D C 1.215 177.598 176.300 0.138 0.000 1.211 194 D CA 0.251 54.323 54.000 0.120 0.000 0.903 194 D CB 0.380 41.237 40.800 0.095 0.000 1.408 194 D HN 0.587 nan 8.370 nan 0.000 0.454 195 T N -2.749 111.877 114.554 0.119 0.000 2.759 195 T HA -0.186 4.164 4.350 0.001 0.000 0.269 195 T C 0.948 175.703 174.700 0.091 0.000 1.042 195 T CA 1.604 63.767 62.100 0.104 0.000 1.140 195 T CB -0.508 68.408 68.868 0.081 0.000 0.864 195 T HN 0.384 nan 8.240 nan 0.000 0.455 196 D N 1.686 122.137 120.400 0.085 0.000 2.117 196 D HA -0.099 4.542 4.640 0.001 0.000 0.197 196 D C 1.804 178.156 176.300 0.087 0.000 0.987 196 D CA 1.505 55.551 54.000 0.076 0.000 0.829 196 D CB -0.293 40.551 40.800 0.072 0.000 0.961 196 D HN 0.439 nan 8.370 nan 0.000 0.460 197 D N 0.234 120.701 120.400 0.110 0.000 2.149 197 D HA -0.040 4.601 4.640 0.001 0.000 0.201 197 D C 2.172 178.577 176.300 0.173 0.000 0.972 197 D CA 0.502 54.581 54.000 0.131 0.000 0.835 197 D CB -0.298 40.583 40.800 0.135 0.000 0.966 197 D HN -0.039 nan 8.370 nan 0.000 0.476 198 S N 0.524 116.350 115.700 0.210 0.000 2.370 198 S HA -0.222 4.249 4.470 0.001 0.000 0.226 198 S C 1.811 176.457 174.600 0.077 0.000 1.033 198 S CA 1.533 59.863 58.200 0.217 0.000 1.011 198 S CB -0.116 63.203 63.200 0.199 0.000 0.852 198 S HN 0.160 nan 8.310 nan 0.000 0.457 199 K N 1.750 122.187 120.400 0.061 0.000 2.057 199 K HA 0.027 4.348 4.320 0.001 0.000 0.207 199 K C 1.716 178.326 176.600 0.016 0.000 1.049 199 K CA 1.441 57.742 56.287 0.025 0.000 0.931 199 K CB -0.611 31.905 32.500 0.028 0.000 0.714 199 K HN 0.387 nan 8.250 nan 0.000 0.440 200 I N 0.092 120.681 120.570 0.032 0.000 2.252 200 I HA -0.198 3.972 4.170 0.001 0.000 0.245 200 I C 2.106 178.223 176.117 0.000 0.000 1.102 200 I CA 1.127 62.432 61.300 0.009 0.000 1.385 200 I CB -0.144 37.860 38.000 0.007 0.000 1.064 200 I HN 0.115 nan 8.210 nan 0.000 0.414 201 I N -0.077 120.520 120.570 0.044 0.000 2.339 201 I HA -0.174 3.996 4.170 0.001 0.000 0.245 201 I C 1.862 177.976 176.117 -0.005 0.000 1.096 201 I CA 1.282 62.614 61.300 0.054 0.000 1.408 201 I CB 0.038 38.165 38.000 0.212 0.000 1.092 201 I HN 0.120 nan 8.210 nan 0.000 0.423 202 L N -0.333 120.861 121.223 -0.048 0.000 2.731 202 L HA 0.381 4.722 4.340 0.001 0.000 0.240 202 L C 1.458 178.276 176.870 -0.086 0.000 1.120 202 L CA 0.370 55.138 54.840 -0.121 0.000 0.913 202 L CB 0.381 42.267 42.059 -0.289 0.000 1.213 202 L HN 0.412 nan 8.230 nan 0.000 0.515 203 G N 0.522 109.290 108.800 -0.053 0.000 2.168 203 G HA2 -0.245 3.715 3.960 0.001 0.000 0.263 203 G HA3 -0.245 3.715 3.960 0.001 0.000 0.263 203 G C 0.111 174.986 174.900 -0.042 0.000 0.977 203 G CA 0.182 45.257 45.100 -0.041 0.000 0.659 203 G HN 0.289 nan 8.290 nan 0.000 0.533 204 E N -0.057 120.110 120.200 -0.055 0.000 2.191 204 E HA 0.550 4.900 4.350 0.001 0.000 0.263 204 E C 0.971 177.558 176.600 -0.022 0.000 0.881 204 E CA 0.100 56.470 56.400 -0.050 0.000 0.757 204 E CB 1.419 31.067 29.700 -0.086 0.000 1.147 204 E HN 0.319 nan 8.360 nan 0.000 0.414 205 S N 1.293 116.991 115.700 -0.004 0.000 2.517 205 S HA 0.007 4.478 4.470 0.001 0.000 0.214 205 S C 0.564 175.178 174.600 0.024 0.000 0.991 205 S CA -0.218 57.993 58.200 0.019 0.000 0.906 205 S CB 0.090 63.302 63.200 0.021 0.000 0.789 205 S HN 0.382 nan 8.310 nan 0.000 0.513 206 D N 2.995 123.399 120.400 0.007 0.000 2.371 206 D HA 0.273 4.914 4.640 0.001 0.000 0.256 206 D C -1.557 174.758 176.300 0.025 0.000 1.193 206 D CA -1.834 52.173 54.000 0.013 0.000 0.881 206 D CB 1.170 41.969 40.800 -0.002 0.000 1.143 206 D HN -0.036 nan 8.370 nan 0.000 0.473 207 P HA -0.154 nan 4.420 nan 0.000 0.215 207 P C 0.506 177.844 177.300 0.063 0.000 1.157 207 P CA 1.037 64.216 63.100 0.131 0.000 0.874 207 P CB 0.208 32.035 31.700 0.212 0.000 0.790 208 D N -1.017 119.430 120.400 0.079 0.000 2.149 208 D HA -0.088 4.552 4.640 0.001 0.000 0.201 208 D C 1.854 178.093 176.300 -0.100 0.000 0.972 208 D CA 1.023 55.032 54.000 0.015 0.000 0.835 208 D CB -0.373 40.487 40.800 0.101 0.000 0.966 208 D HN 0.219 nan 8.370 nan 0.000 0.476 209 K N 0.717 121.075 120.400 -0.069 0.000 2.025 209 K HA 0.008 4.329 4.320 0.001 0.000 0.207 209 K C 2.173 178.681 176.600 -0.152 0.000 1.049 209 K CA 0.959 57.190 56.287 -0.093 0.000 0.933 209 K CB -0.130 32.330 32.500 -0.067 0.000 0.714 209 K HN 0.009 nan 8.250 nan 0.000 0.438 210 A N 1.973 124.700 122.820 -0.154 0.000 1.873 210 A HA -0.226 4.095 4.320 0.001 0.000 0.218 210 A C 2.457 179.912 177.584 -0.214 0.000 1.193 210 A CA 2.316 54.217 52.037 -0.226 0.000 0.629 210 A CB -0.927 18.032 19.000 -0.069 0.000 0.826 210 A HN 0.363 nan 8.150 nan 0.000 0.447 211 A N -0.406 122.271 122.820 -0.237 0.000 1.892 211 A HA -0.254 4.066 4.320 0.001 0.000 0.218 211 A C 2.156 179.626 177.584 -0.189 0.000 1.188 211 A CA 2.361 54.184 52.037 -0.356 0.000 0.631 211 A CB -0.596 17.587 19.000 -1.363 0.000 0.822 211 A HN 0.605 nan 8.150 nan 0.000 0.447 212 K N -0.487 119.793 120.400 -0.201 0.000 2.020 212 K HA -0.166 4.154 4.320 0.001 0.000 0.212 212 K C 2.197 178.742 176.600 -0.091 0.000 1.050 212 K CA 1.519 57.740 56.287 -0.111 0.000 0.929 212 K CB -0.402 32.043 32.500 -0.093 0.000 0.714 212 K HN 0.381 nan 8.250 nan 0.000 0.443 213 A N 0.378 123.111 122.820 -0.146 0.000 1.908 213 A HA -0.143 4.177 4.320 0.001 0.000 0.218 213 A C 2.007 179.564 177.584 -0.045 0.000 1.181 213 A CA 1.443 53.386 52.037 -0.156 0.000 0.627 213 A CB -0.840 17.997 19.000 -0.271 0.000 0.818 213 A HN 0.442 nan 8.150 nan 0.000 0.445 214 F N 0.866 120.850 119.950 0.058 0.000 2.407 214 F HA -0.130 4.398 4.527 0.001 0.000 0.299 214 F C 2.759 178.613 175.800 0.090 0.000 1.097 214 F CA 0.748 58.849 58.000 0.167 0.000 1.422 214 F CB 0.016 39.086 39.000 0.116 0.000 1.067 214 F HN 0.375 nan 8.300 nan 0.000 0.539 215 S N -0.768 115.032 115.700 0.167 0.000 2.465 215 S HA -0.204 4.267 4.470 0.001 0.000 0.241 215 S C 1.402 176.019 174.600 0.029 0.000 1.000 215 S CA 1.327 59.584 58.200 0.094 0.000 0.964 215 S CB -0.442 62.787 63.200 0.049 0.000 0.763 215 S HN 0.296 nan 8.310 nan 0.000 0.512 216 D N 0.480 120.808 120.400 -0.119 0.000 2.312 216 D HA 0.016 4.656 4.640 0.001 0.000 0.211 216 D C 0.781 176.915 176.300 -0.277 0.000 0.964 216 D CA 0.994 54.808 54.000 -0.310 0.000 0.877 216 D CB -0.087 40.335 40.800 -0.630 0.000 0.924 216 D HN 0.708 nan 8.370 nan 0.000 0.515 217 Y N -0.653 119.740 120.300 0.154 0.000 2.430 217 Y HA 0.457 5.007 4.550 0.001 0.000 0.254 217 Y C 0.729 176.525 175.900 -0.175 0.000 1.088 217 Y CA -0.372 57.785 58.100 0.096 0.000 1.267 217 Y CB 0.822 39.331 38.460 0.081 0.000 1.204 217 Y HN -0.182 nan 8.280 nan 0.000 0.515 218 A N 0.455 123.286 122.820 0.019 0.000 2.414 218 A HA 0.414 4.734 4.320 0.001 0.000 0.306 218 A C 0.468 178.031 177.584 -0.035 0.000 1.054 218 A CA -0.527 51.425 52.037 -0.142 0.000 0.724 218 A CB 1.645 20.640 19.000 -0.009 0.000 1.267 218 A HN 0.248 nan 8.150 nan 0.000 0.418 219 E N 1.373 121.510 120.200 -0.104 0.000 2.086 219 E HA 0.105 4.455 4.350 0.001 0.000 0.190 219 E C -0.349 176.275 176.600 0.039 0.000 0.975 219 E CA 0.856 57.268 56.400 0.020 0.000 0.813 219 E CB 0.088 29.771 29.700 -0.027 0.000 0.768 219 E HN 0.686 nan 8.360 nan 0.000 0.457 220 I N 1.628 122.185 120.570 -0.022 0.000 2.499 220 I HA 0.327 4.497 4.170 0.001 0.000 0.288 220 I C -0.885 175.365 176.117 0.222 0.000 1.048 220 I CA -0.571 60.810 61.300 0.134 0.000 1.062 220 I CB 2.129 40.162 38.000 0.055 0.000 1.238 220 I HN -0.036 nan 8.210 nan 0.000 0.426 221 I N 6.556 127.302 120.570 0.293 0.000 2.406 221 I HA 0.391 4.561 4.170 0.001 0.000 0.290 221 I C -0.586 175.695 176.117 0.274 0.000 0.999 221 I CA -0.963 60.498 61.300 0.268 0.000 1.124 221 I CB 1.945 40.103 38.000 0.264 0.000 1.289 221 I HN 0.138 nan 8.210 nan 0.000 0.441 222 V N 6.880 126.877 119.914 0.139 0.000 2.333 222 V HA 0.280 4.401 4.120 0.001 0.000 0.274 222 V C 0.060 176.219 176.094 0.109 0.000 1.028 222 V CA -0.418 61.892 62.300 0.017 0.000 0.851 222 V CB 1.263 32.957 31.823 -0.215 0.000 1.000 222 V HN 0.638 nan 8.190 nan 0.000 0.456 223 M N 6.693 126.412 119.600 0.199 0.000 2.206 223 M HA 0.380 4.861 4.480 0.001 0.000 0.353 223 M C -0.049 176.339 176.300 0.146 0.000 1.242 223 M CA -0.158 55.278 55.300 0.226 0.000 1.179 223 M CB -0.054 32.791 32.600 0.408 0.000 1.374 223 M HN 0.445 nan 8.290 nan 0.000 0.427 224 K N 4.086 124.547 120.400 0.103 0.000 2.237 224 K HA 0.268 4.589 4.320 0.001 0.000 0.270 224 K C 0.215 176.874 176.600 0.099 0.000 1.015 224 K CA -0.153 56.182 56.287 0.081 0.000 0.949 224 K CB 1.011 33.547 32.500 0.060 0.000 0.976 224 K HN 0.753 nan 8.250 nan 0.000 0.472 225 L N 1.214 122.495 121.223 0.096 0.000 2.731 225 L HA 0.196 4.536 4.340 0.001 0.000 0.240 225 L C 0.943 177.861 176.870 0.080 0.000 1.120 225 L CA -0.011 54.888 54.840 0.097 0.000 0.913 225 L CB 0.355 42.486 42.059 0.120 0.000 1.213 225 L HN 1.079 nan 8.230 nan 0.000 0.515 226 G N 0.632 109.476 108.800 0.074 0.000 2.451 226 G HA2 -0.194 3.766 3.960 0.001 0.000 0.208 226 G HA3 -0.194 3.766 3.960 0.001 0.000 0.208 226 G C -2.217 172.723 174.900 0.067 0.000 1.248 226 G CA -0.332 44.808 45.100 0.066 0.000 0.989 226 G HN -0.052 nan 8.290 nan 0.000 0.559 227 P HA -0.046 nan 4.420 nan 0.000 0.218 227 P C 1.625 178.967 177.300 0.070 0.000 1.146 227 P CA 2.089 65.229 63.100 0.067 0.000 0.820 227 P CB -0.156 31.581 31.700 0.062 0.000 0.778 228 K N -1.631 118.818 120.400 0.082 0.000 2.487 228 K HA 0.321 4.642 4.320 0.001 0.000 0.192 228 K C 1.086 177.773 176.600 0.145 0.000 1.027 228 K CA 0.646 57.001 56.287 0.114 0.000 1.054 228 K CB -0.237 32.338 32.500 0.124 0.000 0.824 228 K HN 0.170 nan 8.250 nan 0.000 0.510 229 G N 0.626 109.479 108.800 0.089 0.000 2.395 229 G HA2 0.195 4.155 3.960 0.001 0.000 0.201 229 G HA3 0.195 4.155 3.960 0.001 0.000 0.201 229 G C -1.241 173.694 174.900 0.058 0.000 1.206 229 G CA -0.478 44.632 45.100 0.018 0.000 1.210 229 G HN 0.687 nan 8.290 nan 0.000 0.557 230 A N -1.244 121.589 122.820 0.022 0.000 2.601 230 A HA 0.812 5.133 4.320 0.001 0.000 0.291 230 A C -1.363 176.245 177.584 0.040 0.000 1.075 230 A CA -0.049 52.016 52.037 0.047 0.000 0.671 230 A CB 1.033 20.028 19.000 -0.009 0.000 1.277 230 A HN 1.589 nan 8.150 nan 0.000 0.417 231 I N 0.758 121.361 120.570 0.055 0.000 2.545 231 I HA 0.536 4.706 4.170 0.001 0.000 0.292 231 I C -0.331 175.742 176.117 -0.074 0.000 1.040 231 I CA -1.104 60.167 61.300 -0.048 0.000 1.068 231 I CB 2.214 40.143 38.000 -0.118 0.000 1.251 231 I HN 0.511 nan 8.210 nan 0.000 0.424 232 V N 3.004 122.883 119.914 -0.057 0.000 2.481 232 V HA 0.463 4.583 4.120 0.001 0.000 0.286 232 V C -1.085 175.010 176.094 0.001 0.000 1.042 232 V CA -0.707 61.633 62.300 0.067 0.000 0.928 232 V CB 0.736 32.694 31.823 0.226 0.000 0.986 232 V HN 0.486 nan 8.190 nan 0.000 0.462 233 Y N 4.944 125.423 120.300 0.299 0.000 2.328 233 Y HA 0.743 5.293 4.550 0.001 0.000 0.336 233 Y C -0.364 175.752 175.900 0.360 0.000 0.960 233 Y CA -0.641 57.617 58.100 0.263 0.000 1.134 233 Y CB 1.736 40.301 38.460 0.175 0.000 1.166 233 Y HN 0.841 nan 8.280 nan 0.000 0.464 234 Y N -0.557 119.891 120.300 0.246 0.000 2.552 234 Y HA 0.488 5.039 4.550 0.001 0.000 0.337 234 Y C -0.346 175.643 175.900 0.149 0.000 1.094 234 Y CA -2.641 55.572 58.100 0.188 0.000 1.028 234 Y CB 1.267 39.843 38.460 0.193 0.000 1.321 234 Y HN 0.571 nan 8.280 nan 0.000 0.456 235 D N 2.372 122.824 120.400 0.087 0.000 2.708 235 D HA -0.111 4.529 4.640 0.001 0.000 0.236 235 D C 1.265 177.506 176.300 -0.098 0.000 1.146 235 D CA 2.479 56.483 54.000 0.006 0.000 0.662 235 D CB -1.123 39.726 40.800 0.082 0.000 1.059 235 D HN 1.905 nan 8.370 nan 0.000 0.428 236 G N -0.204 108.566 108.800 -0.049 0.000 2.212 236 G HA2 -0.379 3.582 3.960 0.001 0.000 0.267 236 G HA3 -0.379 3.582 3.960 0.001 0.000 0.267 236 G C 0.362 175.205 174.900 -0.094 0.000 1.002 236 G CA 1.056 46.132 45.100 -0.041 0.000 0.729 236 G HN 0.636 nan 8.290 nan 0.000 0.517 237 K N -0.236 120.015 120.400 -0.249 0.000 2.221 237 K HA 0.629 4.949 4.320 0.001 0.000 0.243 237 K C 0.093 176.588 176.600 -0.176 0.000 0.968 237 K CA -0.780 55.339 56.287 -0.280 0.000 0.846 237 K CB 1.832 34.006 32.500 -0.543 0.000 1.141 237 K HN 0.366 nan 8.250 nan 0.000 0.434 238 K N 0.714 121.069 120.400 -0.074 0.000 2.422 238 K HA 0.355 4.675 4.320 0.001 0.000 0.251 238 K C -1.845 174.789 176.600 0.056 0.000 0.933 238 K CA -0.841 55.374 56.287 -0.120 0.000 0.798 238 K CB 1.590 33.956 32.500 -0.224 0.000 1.238 238 K HN 0.617 nan 8.250 nan 0.000 0.428 239 Y N 2.953 123.216 120.300 -0.062 0.000 2.331 239 Y HA 0.294 4.845 4.550 0.001 0.000 0.326 239 Y C -2.004 173.922 175.900 0.042 0.000 1.020 239 Y CA -1.147 56.980 58.100 0.046 0.000 1.136 239 Y CB 1.314 39.862 38.460 0.147 0.000 1.157 239 Y HN 0.716 nan 8.280 nan 0.000 0.444 240 Y N 5.203 125.114 120.300 -0.648 0.000 2.336 240 Y HA 0.526 5.076 4.550 0.001 0.000 0.335 240 Y C -0.424 174.942 175.900 -0.891 0.000 1.046 240 Y CA 0.037 57.788 58.100 -0.582 0.000 1.198 240 Y CB 1.002 39.275 38.460 -0.312 0.000 1.182 240 Y HN 0.610 nan 8.280 nan 0.000 0.502 241 S N 5.118 120.176 115.700 -1.070 0.000 2.530 241 S HA 0.399 4.869 4.470 0.001 0.000 0.322 241 S C -0.854 173.153 174.600 -0.988 0.000 1.085 241 S CA -0.764 56.931 58.200 -0.841 0.000 1.096 241 S CB 0.142 63.185 63.200 -0.263 0.000 0.988 241 S HN 0.845 nan 8.310 nan 0.000 0.466 242 S N 4.033 119.143 115.700 -0.984 0.000 2.580 242 S HA 0.649 5.119 4.470 0.001 0.000 0.274 242 S C 0.896 175.254 174.600 -0.404 0.000 1.329 242 S CA -0.389 57.396 58.200 -0.690 0.000 1.036 242 S CB 0.865 63.837 63.200 -0.379 0.000 0.919 242 S HN 0.885 nan 8.310 nan 0.000 0.515 243 G N 0.731 109.406 108.800 -0.208 0.000 2.631 243 G HA2 0.426 4.387 3.960 0.001 0.000 0.271 243 G HA3 0.426 4.387 3.960 0.001 0.000 0.271 243 G C -1.180 173.594 174.900 -0.209 0.000 1.302 243 G CA -0.497 44.547 45.100 -0.094 0.000 1.002 243 G HN 0.701 nan 8.290 nan 0.000 0.519 244 Y N -1.872 118.463 120.300 0.058 0.000 2.524 244 Y HA 0.435 4.986 4.550 0.001 0.000 0.344 244 Y C 0.219 176.163 175.900 0.073 0.000 1.012 244 Y CA -0.771 57.383 58.100 0.090 0.000 1.068 244 Y CB 2.323 40.889 38.460 0.178 0.000 1.249 244 Y HN 0.443 nan 8.280 nan 0.000 0.468 245 Q N 2.691 122.623 119.800 0.221 0.000 2.349 245 Q HA 0.575 4.916 4.340 0.001 0.000 0.254 245 Q C -1.465 174.615 176.000 0.134 0.000 0.980 245 Q CA -0.483 55.402 55.803 0.136 0.000 0.924 245 Q CB 0.536 29.327 28.738 0.088 0.000 1.209 245 Q HN 0.553 nan 8.270 nan 0.000 0.445 246 V N 1.740 121.723 119.914 0.115 0.000 3.078 246 V HA 0.802 4.922 4.120 0.001 0.000 0.311 246 V C -2.504 173.628 176.094 0.063 0.000 1.138 246 V CA -2.380 59.974 62.300 0.090 0.000 1.007 246 V CB 1.537 33.424 31.823 0.108 0.000 1.045 246 V HN 0.756 nan 8.190 nan 0.000 0.432 247 P HA 0.209 nan 4.420 nan 0.000 0.267 247 P C -0.501 176.830 177.300 0.051 0.000 1.209 247 P CA 0.192 63.313 63.100 0.035 0.000 0.763 247 P CB 0.942 32.659 31.700 0.028 0.000 0.816 248 V N 3.854 123.799 119.914 0.052 0.000 2.348 248 V HA 0.085 4.206 4.120 0.001 0.000 0.270 248 V C 1.536 177.744 176.094 0.190 0.000 1.037 248 V CA 0.071 62.434 62.300 0.105 0.000 0.872 248 V CB 0.861 32.750 31.823 0.110 0.000 1.002 248 V HN 0.540 nan 8.190 nan 0.000 0.464 249 E N 3.388 123.688 120.200 0.166 0.000 2.099 249 E HA 0.047 4.397 4.350 0.001 0.000 0.191 249 E C 0.187 176.842 176.600 0.091 0.000 0.962 249 E CA 0.749 57.253 56.400 0.173 0.000 0.826 249 E CB 0.412 30.158 29.700 0.076 0.000 0.788 249 E HN 0.755 nan 8.360 nan 0.000 0.461 250 D N -1.186 119.246 120.400 0.053 0.000 2.614 250 D HA 0.009 4.649 4.640 0.001 0.000 0.203 250 D C 0.507 176.820 176.300 0.021 0.000 1.312 250 D CA 0.174 54.169 54.000 -0.008 0.000 0.889 250 D CB 1.346 42.111 40.800 -0.059 0.000 1.615 250 D HN -0.046 nan 8.370 nan 0.000 0.567 251 V N 0.870 120.811 119.914 0.045 0.000 2.970 251 V HA 0.118 4.238 4.120 0.001 0.000 0.260 251 V C 0.909 177.025 176.094 0.036 0.000 1.100 251 V CA 0.828 63.157 62.300 0.048 0.000 1.122 251 V CB -1.223 30.640 31.823 0.065 0.000 0.721 251 V HN 0.604 nan 8.190 nan 0.000 0.483 252 T N 2.345 116.921 114.554 0.036 0.000 2.822 252 T HA 0.401 4.751 4.350 0.001 0.000 0.288 252 T C 1.354 176.073 174.700 0.032 0.000 0.991 252 T CA 1.133 63.265 62.100 0.054 0.000 1.176 252 T CB 0.257 69.180 68.868 0.091 0.000 0.951 252 T HN 1.235 nan 8.240 nan 0.000 0.526 253 G N 2.153 110.974 108.800 0.036 0.000 2.232 253 G HA2 -0.210 3.750 3.960 0.001 0.000 0.226 253 G HA3 -0.210 3.750 3.960 0.001 0.000 0.226 253 G C 1.198 176.092 174.900 -0.011 0.000 0.996 253 G CA 0.225 45.333 45.100 0.014 0.000 0.626 253 G HN 1.019 nan 8.290 nan 0.000 0.509 254 A N 0.668 123.487 122.820 -0.001 0.000 1.908 254 A HA 0.273 4.593 4.320 0.001 0.000 0.218 254 A C 2.811 180.380 177.584 -0.026 0.000 1.181 254 A CA 2.571 54.601 52.037 -0.011 0.000 0.627 254 A CB -1.104 17.902 19.000 0.011 0.000 0.818 254 A HN 1.663 nan 8.150 nan 0.000 0.445 255 G N -0.403 108.394 108.800 -0.005 0.000 2.422 255 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 255 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 255 G C 1.112 175.971 174.900 -0.068 0.000 1.146 255 G CA 1.190 46.288 45.100 -0.003 0.000 0.769 255 G HN 0.489 nan 8.290 nan 0.000 0.547 256 D N 1.078 121.416 120.400 -0.103 0.000 2.149 256 D HA 0.009 4.649 4.640 0.001 0.000 0.201 256 D C 2.826 178.841 176.300 -0.474 0.000 0.972 256 D CA 1.073 54.863 54.000 -0.349 0.000 0.835 256 D CB -0.458 40.271 40.800 -0.120 0.000 0.966 256 D HN 0.295 nan 8.370 nan 0.000 0.476 257 A N 1.240 123.924 122.820 -0.228 0.000 1.883 257 A HA -0.153 4.168 4.320 0.001 0.000 0.217 257 A C 2.280 179.759 177.584 -0.175 0.000 1.186 257 A CA 1.098 53.029 52.037 -0.176 0.000 0.624 257 A CB -0.909 18.030 19.000 -0.102 0.000 0.822 257 A HN 0.271 nan 8.150 nan 0.000 0.444 258 L N -0.682 120.459 121.223 -0.138 0.000 1.994 258 L HA -0.070 4.271 4.340 0.001 0.000 0.208 258 L C 2.574 179.397 176.870 -0.077 0.000 1.071 258 L CA 1.810 56.605 54.840 -0.076 0.000 0.745 258 L CB -0.761 41.272 42.059 -0.044 0.000 0.892 258 L HN 0.401 nan 8.230 nan 0.000 0.431 259 G N -0.975 107.718 108.800 -0.179 0.000 2.459 259 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 259 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 259 G C 1.448 176.266 174.900 -0.137 0.000 1.183 259 G CA 0.675 45.712 45.100 -0.105 0.000 0.776 259 G HN 0.573 nan 8.290 nan 0.000 0.552 260 G N -0.123 108.307 108.800 -0.616 0.000 2.422 260 G HA2 -0.111 3.849 3.960 0.001 0.000 0.218 260 G HA3 -0.111 3.849 3.960 0.001 0.000 0.218 260 G C 1.856 176.753 174.900 -0.004 0.000 1.146 260 G CA 1.760 46.725 45.100 -0.225 0.000 0.769 260 G HN 0.404 nan 8.290 nan 0.000 0.547 261 T N 0.672 115.181 114.554 -0.075 0.000 2.737 261 T HA -0.091 4.259 4.350 0.001 0.000 0.265 261 T C 1.919 176.595 174.700 -0.040 0.000 1.038 261 T CA 1.062 63.124 62.100 -0.064 0.000 1.144 261 T CB -0.288 68.550 68.868 -0.051 0.000 0.866 261 T HN 0.252 nan 8.240 nan 0.000 0.434 262 F N 1.916 121.808 119.950 -0.097 0.000 2.069 262 F HA -0.059 4.468 4.527 0.001 0.000 0.298 262 F C 1.943 177.682 175.800 -0.103 0.000 1.113 262 F CA 1.204 59.158 58.000 -0.076 0.000 1.214 262 F CB -0.536 38.442 39.000 -0.037 0.000 0.978 262 F HN 0.031 nan 8.300 nan 0.000 0.474 263 L N -0.753 120.427 121.223 -0.072 0.000 2.042 263 L HA -0.263 4.077 4.340 0.001 0.000 0.210 263 L C 2.752 179.640 176.870 0.030 0.000 1.076 263 L CA 1.681 56.420 54.840 -0.169 0.000 0.749 263 L CB -1.090 41.015 42.059 0.077 0.000 0.893 263 L HN 0.218 nan 8.230 nan 0.000 0.432 264 S N -0.217 115.398 115.700 -0.143 0.000 2.383 264 S HA -0.071 4.400 4.470 0.001 0.000 0.227 264 S C 1.944 176.267 174.600 -0.460 0.000 1.026 264 S CA 0.940 58.741 58.200 -0.666 0.000 0.981 264 S CB -0.098 62.551 63.200 -0.917 0.000 0.818 264 S HN 0.273 nan 8.310 nan 0.000 0.472 265 L N -0.164 120.767 121.223 -0.486 0.000 2.156 265 L HA -0.023 4.318 4.340 0.001 0.000 0.208 265 L C 2.251 178.829 176.870 -0.486 0.000 1.095 265 L CA 1.318 55.734 54.840 -0.707 0.000 0.770 265 L CB -0.659 40.849 42.059 -0.918 0.000 0.914 265 L HN 0.410 nan 8.230 nan 0.000 0.439 266 Y N 0.301 120.268 120.300 -0.556 0.000 2.114 266 Y HA -0.356 4.194 4.550 0.001 0.000 0.282 266 Y C 2.233 177.899 175.900 -0.391 0.000 1.165 266 Y CA 1.844 59.648 58.100 -0.494 0.000 1.148 266 Y CB -0.476 37.630 38.460 -0.591 0.000 0.972 266 Y HN 0.083 nan 8.280 nan 0.000 0.504 267 Y N -0.119 120.164 120.300 -0.028 0.000 2.561 267 Y HA -0.022 4.529 4.550 0.001 0.000 0.291 267 Y C 2.190 177.994 175.900 -0.160 0.000 1.141 267 Y CA 0.861 58.930 58.100 -0.051 0.000 1.303 267 Y CB -0.134 38.371 38.460 0.074 0.000 1.015 267 Y HN 0.004 nan 8.280 nan 0.000 0.547 268 K N -0.149 120.171 120.400 -0.133 0.000 2.525 268 K HA 0.055 4.375 4.320 0.001 0.000 0.192 268 K C 1.209 177.794 176.600 -0.025 0.000 1.029 268 K CA 0.759 56.971 56.287 -0.125 0.000 1.029 268 K CB -0.183 32.139 32.500 -0.296 0.000 0.814 268 K HN 0.472 nan 8.250 nan 0.000 0.503 269 G N 1.170 109.898 108.800 -0.120 0.000 2.132 269 G HA2 -0.260 3.701 3.960 0.001 0.000 0.234 269 G HA3 -0.260 3.701 3.960 0.001 0.000 0.234 269 G C 0.084 174.962 174.900 -0.037 0.000 0.989 269 G CA -0.339 44.682 45.100 -0.132 0.000 0.676 269 G HN 0.260 nan 8.290 nan 0.000 0.522 270 F N 1.290 121.053 119.950 -0.312 0.000 2.506 270 F HA 0.302 4.829 4.527 0.001 0.000 0.351 270 F C 1.359 176.992 175.800 -0.278 0.000 1.136 270 F CA -0.379 57.444 58.000 -0.296 0.000 1.298 270 F CB 0.480 39.276 39.000 -0.340 0.000 1.145 270 F HN 0.161 nan 8.300 nan 0.000 0.593 271 E N 2.369 122.486 120.200 -0.137 0.000 2.398 271 E HA -0.049 4.301 4.350 0.001 0.000 0.263 271 E C 0.723 177.261 176.600 -0.104 0.000 1.046 271 E CA -0.383 55.936 56.400 -0.134 0.000 0.908 271 E CB 0.830 30.446 29.700 -0.140 0.000 0.963 271 E HN 0.600 nan 8.360 nan 0.000 0.431 272 M N 2.002 121.506 119.600 -0.161 0.000 2.202 272 M HA -0.203 4.277 4.480 0.001 0.000 0.262 272 M C 1.356 177.672 176.300 0.027 0.000 1.063 272 M CA 1.759 56.977 55.300 -0.136 0.000 1.097 272 M CB 0.007 32.216 32.600 -0.652 0.000 1.382 272 M HN 0.478 nan 8.290 nan 0.000 0.413 273 E N -0.475 119.643 120.200 -0.137 0.000 2.047 273 E HA -0.171 4.180 4.350 0.001 0.000 0.191 273 E C 1.961 178.523 176.600 -0.063 0.000 0.987 273 E CA 1.252 57.419 56.400 -0.389 0.000 0.799 273 E CB -0.246 28.984 29.700 -0.783 0.000 0.752 273 E HN 0.431 nan 8.360 nan 0.000 0.449 274 K N 0.144 120.523 120.400 -0.035 0.000 2.097 274 K HA -0.098 4.223 4.320 0.001 0.000 0.206 274 K C 2.043 178.793 176.600 0.250 0.000 1.049 274 K CA 1.115 57.447 56.287 0.074 0.000 0.933 274 K CB -0.124 32.276 32.500 -0.166 0.000 0.717 274 K HN 0.138 nan 8.250 nan 0.000 0.442 275 A N 1.291 124.251 122.820 0.233 0.000 1.883 275 A HA -0.187 4.133 4.320 0.001 0.000 0.217 275 A C 2.044 179.876 177.584 0.413 0.000 1.186 275 A CA 1.459 53.617 52.037 0.202 0.000 0.624 275 A CB -0.655 18.297 19.000 -0.080 0.000 0.822 275 A HN 0.368 nan 8.150 nan 0.000 0.444 276 L N -0.072 121.466 121.223 0.526 0.000 2.056 276 L HA -0.137 4.203 4.340 0.001 0.000 0.207 276 L C 1.728 178.799 176.870 0.334 0.000 1.078 276 L CA 2.346 57.448 54.840 0.438 0.000 0.749 276 L CB -0.654 41.619 42.059 0.357 0.000 0.901 276 L HN 0.332 nan 8.230 nan 0.000 0.433 277 D N -1.251 119.380 120.400 0.385 0.000 2.116 277 D HA -0.256 4.384 4.640 0.001 0.000 0.193 277 D C 2.085 178.571 176.300 0.311 0.000 0.998 277 D CA 1.705 55.915 54.000 0.350 0.000 0.836 277 D CB -0.262 40.773 40.800 0.391 0.000 0.951 277 D HN 0.373 nan 8.370 nan 0.000 0.449 278 Y N 0.837 121.226 120.300 0.148 0.000 2.263 278 Y HA 0.022 4.572 4.550 0.001 0.000 0.292 278 Y C 2.416 178.317 175.900 0.002 0.000 1.130 278 Y CA 0.727 58.871 58.100 0.074 0.000 1.179 278 Y CB -0.638 37.889 38.460 0.112 0.000 0.998 278 Y HN -0.076 nan 8.280 nan 0.000 0.532 279 A N -0.086 122.866 122.820 0.220 0.000 1.933 279 A HA -0.144 4.177 4.320 0.001 0.000 0.218 279 A C 2.161 179.765 177.584 0.034 0.000 1.175 279 A CA 1.458 53.565 52.037 0.116 0.000 0.628 279 A CB -0.778 18.342 19.000 0.200 0.000 0.814 279 A HN 0.349 nan 8.150 nan 0.000 0.444 280 I N -0.084 120.521 120.570 0.057 0.000 2.315 280 I HA -0.167 4.004 4.170 0.001 0.000 0.248 280 I C 2.474 178.554 176.117 -0.061 0.000 1.117 280 I CA 1.115 62.436 61.300 0.035 0.000 1.404 280 I CB -1.140 36.916 38.000 0.094 0.000 1.071 280 I HN 0.144 nan 8.210 nan 0.000 0.419 281 V N 1.433 121.224 119.914 -0.204 0.000 2.343 281 V HA -0.277 3.844 4.120 0.001 0.000 0.247 281 V C 2.849 178.650 176.094 -0.489 0.000 1.051 281 V CA 1.805 63.713 62.300 -0.654 0.000 1.036 281 V CB -1.151 30.157 31.823 -0.859 0.000 0.654 281 V HN 0.447 nan 8.190 nan 0.000 0.451 282 A N 1.004 123.665 122.820 -0.266 0.000 1.865 282 A HA -0.263 4.057 4.320 0.001 0.000 0.217 282 A C 2.571 180.073 177.584 -0.138 0.000 1.191 282 A CA 2.798 54.729 52.037 -0.178 0.000 0.623 282 A CB -1.012 17.921 19.000 -0.111 0.000 0.826 282 A HN 0.703 nan 8.150 nan 0.000 0.444 283 S N -1.120 114.520 115.700 -0.101 0.000 2.399 283 S HA -0.145 4.326 4.470 0.001 0.000 0.231 283 S C 1.834 176.410 174.600 -0.041 0.000 1.022 283 S CA 1.875 60.040 58.200 -0.059 0.000 0.983 283 S CB -1.207 61.974 63.200 -0.032 0.000 0.803 283 S HN 0.515 nan 8.310 nan 0.000 0.480 284 T N 3.207 117.725 114.554 -0.060 0.000 2.652 284 T HA 0.054 4.405 4.350 0.001 0.000 0.267 284 T C 1.719 176.401 174.700 -0.029 0.000 1.039 284 T CA 1.636 63.723 62.100 -0.022 0.000 1.153 284 T CB -0.595 68.232 68.868 -0.068 0.000 0.863 284 T HN 0.325 nan 8.240 nan 0.000 0.428 285 L N 0.829 121.993 121.223 -0.099 0.000 2.083 285 L HA -0.090 4.250 4.340 0.001 0.000 0.209 285 L C 2.527 179.381 176.870 -0.026 0.000 1.083 285 L CA 1.062 55.873 54.840 -0.047 0.000 0.752 285 L CB -0.581 41.430 42.059 -0.080 0.000 0.899 285 L HN 0.263 nan 8.230 nan 0.000 0.433 286 N N -0.095 118.581 118.700 -0.040 0.000 2.104 286 N HA -0.183 4.558 4.740 0.001 0.000 0.190 286 N C 1.770 177.272 175.510 -0.013 0.000 1.024 286 N CA 1.473 54.505 53.050 -0.030 0.000 0.853 286 N CB -0.011 38.454 38.487 -0.036 0.000 1.008 286 N HN 0.276 nan 8.380 nan 0.000 0.424 287 V N -1.653 118.265 119.914 0.007 0.000 3.078 287 V HA -0.039 4.081 4.120 0.001 0.000 0.265 287 V C 1.485 177.602 176.094 0.039 0.000 1.122 287 V CA 1.200 63.517 62.300 0.030 0.000 1.141 287 V CB -0.631 31.223 31.823 0.052 0.000 0.735 287 V HN 0.299 nan 8.190 nan 0.000 0.498 288 M N -0.025 119.592 119.600 0.029 0.000 2.556 288 M HA 0.325 4.806 4.480 0.001 0.000 0.245 288 M C -0.006 176.307 176.300 0.021 0.000 1.128 288 M CA 0.666 55.987 55.300 0.035 0.000 1.069 288 M CB 0.319 32.941 32.600 0.036 0.000 1.469 288 M HN 0.239 nan 8.290 nan 0.000 0.494 289 I N 0.114 120.682 120.570 -0.003 0.000 2.647 289 I HA 0.325 4.496 4.170 0.001 0.000 0.295 289 I C -0.024 176.048 176.117 -0.075 0.000 1.078 289 I CA -0.715 60.567 61.300 -0.031 0.000 1.048 289 I CB 2.051 40.028 38.000 -0.038 0.000 1.239 289 I HN 0.070 nan 8.210 nan 0.000 0.421 290 R N 2.984 123.428 120.500 -0.092 0.000 2.370 290 R HA 0.507 4.848 4.340 0.001 0.000 0.309 290 R C 0.138 176.124 176.300 -0.523 0.000 1.059 290 R CA -0.027 55.961 56.100 -0.188 0.000 0.981 290 R CB 0.473 30.738 30.300 -0.059 0.000 0.972 290 R HN 0.911 nan 8.270 nan 0.000 0.437 291 G N 2.834 111.248 108.800 -0.643 0.000 3.187 291 G HA2 -0.122 3.838 3.960 0.001 0.000 0.682 291 G HA3 -0.122 3.838 3.960 0.001 0.000 0.682 291 G C -0.587 174.123 174.900 -0.316 0.000 1.266 291 G CA -0.933 43.667 45.100 -0.834 0.000 0.902 291 G HN 0.565 nan 8.290 nan 0.000 0.589 292 D N 0.630 120.912 120.400 -0.197 0.000 2.277 292 D HA 0.056 4.697 4.640 0.001 0.000 0.208 292 D C 2.255 178.544 176.300 -0.019 0.000 0.962 292 D CA 1.343 55.304 54.000 -0.065 0.000 0.865 292 D CB 0.379 41.177 40.800 -0.002 0.000 0.939 292 D HN 0.594 nan 8.370 nan 0.000 0.510 293 Q N -0.439 119.367 119.800 0.009 0.000 2.322 293 Q HA 0.036 4.377 4.340 0.001 0.000 0.250 293 Q C 1.122 177.230 176.000 0.180 0.000 0.853 293 Q CA 0.033 55.918 55.803 0.136 0.000 0.951 293 Q CB 0.706 29.629 28.738 0.309 0.000 1.114 293 Q HN 0.273 nan 8.270 nan 0.000 0.523 294 E N 0.912 121.199 120.200 0.145 0.000 2.502 294 E HA -0.070 4.281 4.350 0.001 0.000 0.194 294 E C 0.381 177.042 176.600 0.102 0.000 1.062 294 E CA 0.524 57.044 56.400 0.200 0.000 0.867 294 E CB -0.025 29.822 29.700 0.246 0.000 0.888 294 E HN 0.267 nan 8.360 nan 0.000 0.510 295 N N 1.045 119.774 118.700 0.048 0.000 2.451 295 N HA 0.070 4.810 4.740 0.001 0.000 0.271 295 N C -0.437 175.074 175.510 0.001 0.000 1.410 295 N CA -0.359 52.706 53.050 0.025 0.000 0.884 295 N CB -0.497 38.000 38.487 0.015 0.000 1.332 295 N HN -0.002 nan 8.380 nan 0.000 0.498 296 L N 1.877 123.105 121.223 0.009 0.000 2.615 296 L HA 0.184 4.524 4.340 0.001 0.000 0.271 296 L C -1.749 175.108 176.870 -0.023 0.000 1.183 296 L CA -0.925 53.907 54.840 -0.015 0.000 0.933 296 L CB 0.157 42.217 42.059 0.001 0.000 1.199 296 L HN 0.101 nan 8.230 nan 0.000 0.487 297 P HA 0.191 nan 4.420 nan 0.000 0.281 297 P C -0.378 176.898 177.300 -0.040 0.000 1.249 297 P CA -0.558 62.515 63.100 -0.045 0.000 0.810 297 P CB 1.044 32.696 31.700 -0.079 0.000 1.008 298 T N -1.807 112.731 114.554 -0.026 0.000 2.788 298 T HA 0.146 4.496 4.350 0.001 0.000 0.280 298 T C 1.380 176.079 174.700 -0.001 0.000 0.984 298 T CA -0.105 61.982 62.100 -0.021 0.000 0.972 298 T CB -0.643 68.218 68.868 -0.013 0.000 1.039 298 T HN 0.334 nan 8.240 nan 0.000 0.530 299 T N 0.110 114.675 114.554 0.018 0.000 2.708 299 T HA -0.095 4.255 4.350 0.001 0.000 0.266 299 T C 1.875 176.653 174.700 0.129 0.000 1.037 299 T CA 1.474 63.636 62.100 0.104 0.000 1.146 299 T CB -0.358 68.561 68.868 0.086 0.000 0.865 299 T HN 0.745 nan 8.240 nan 0.000 0.435 300 K N 0.896 121.343 120.400 0.079 0.000 2.063 300 K HA -0.203 4.117 4.320 0.001 0.000 0.208 300 K C 1.803 178.425 176.600 0.037 0.000 1.048 300 K CA 1.773 58.098 56.287 0.064 0.000 0.928 300 K CB -0.163 32.361 32.500 0.041 0.000 0.713 300 K HN 0.157 nan 8.250 nan 0.000 0.442 301 D N 0.769 121.180 120.400 0.018 0.000 2.117 301 D HA -0.146 4.495 4.640 0.001 0.000 0.197 301 D C 1.940 178.236 176.300 -0.006 0.000 0.987 301 D CA 1.166 55.171 54.000 0.008 0.000 0.829 301 D CB -0.128 40.670 40.800 -0.003 0.000 0.961 301 D HN 0.308 nan 8.370 nan 0.000 0.460 302 I N 1.131 121.666 120.570 -0.059 0.000 2.163 302 I HA -0.254 3.916 4.170 0.001 0.000 0.243 302 I C 2.205 178.208 176.117 -0.190 0.000 1.085 302 I CA 1.209 62.394 61.300 -0.191 0.000 1.347 302 I CB -0.233 37.602 38.000 -0.275 0.000 1.044 302 I HN 0.018 nan 8.210 nan 0.000 0.408 303 E N 0.222 120.353 120.200 -0.115 0.000 2.106 303 E HA -0.169 4.181 4.350 0.001 0.000 0.192 303 E C 2.116 178.720 176.600 0.007 0.000 0.984 303 E CA 1.778 58.148 56.400 -0.050 0.000 0.806 303 E CB -0.220 29.529 29.700 0.081 0.000 0.750 303 E HN 0.476 nan 8.360 nan 0.000 0.458 304 T N 1.382 115.950 114.554 0.024 0.000 2.684 304 T HA -0.205 4.145 4.350 0.001 0.000 0.267 304 T C 1.531 176.254 174.700 0.037 0.000 1.036 304 T CA 1.332 63.447 62.100 0.025 0.000 1.148 304 T CB -0.450 68.433 68.868 0.025 0.000 0.863 304 T HN 0.180 nan 8.240 nan 0.000 0.436 305 F N 1.715 121.594 119.950 -0.119 0.000 2.095 305 F HA -0.048 4.479 4.527 0.001 0.000 0.298 305 F C 1.977 177.688 175.800 -0.148 0.000 1.104 305 F CA 1.139 59.048 58.000 -0.151 0.000 1.232 305 F CB -0.605 38.273 39.000 -0.203 0.000 0.987 305 F HN 0.042 nan 8.300 nan 0.000 0.475 306 L N 0.326 121.680 121.223 0.218 0.000 2.131 306 L HA -0.202 4.138 4.340 0.001 0.000 0.210 306 L C 2.707 179.597 176.870 0.034 0.000 1.092 306 L CA 1.736 56.661 54.840 0.141 0.000 0.759 306 L CB -0.598 41.476 42.059 0.026 0.000 0.903 306 L HN 0.226 nan 8.230 nan 0.000 0.435 307 R N -0.116 120.385 120.500 0.002 0.000 2.153 307 R HA -0.086 4.254 4.340 0.001 0.000 0.218 307 R C 1.712 177.985 176.300 -0.045 0.000 1.072 307 R CA 1.001 57.096 56.100 -0.009 0.000 0.990 307 R CB 0.020 30.320 30.300 0.001 0.000 0.889 307 R HN 0.348 nan 8.270 nan 0.000 0.452 308 E N 0.044 120.185 120.200 -0.099 0.000 2.276 308 E HA -0.013 4.337 4.350 0.001 0.000 0.193 308 E C 0.558 177.046 176.600 -0.186 0.000 0.983 308 E CA 0.266 56.585 56.400 -0.136 0.000 0.861 308 E CB 0.128 29.730 29.700 -0.163 0.000 0.817 308 E HN 0.242 nan 8.360 nan 0.000 0.485 309 M N 0.000 119.431 119.600 -0.281 0.000 2.572 309 M HA 0.000 4.480 4.480 0.001 0.000 0.227 309 M CA 0.000 55.093 55.300 -0.345 0.000 0.988 309 M CB 0.000 32.021 32.600 -0.966 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411