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 3em5_1_D DATA FIRST_RESID 2 DATA SEQUENCE VGVCYGMQGN NLPPVSEVIA LYKKSNITRM RIYDPNQAVL EALRGSNIEL DATA SEQUENCE ILGVPNSDLQ SLTNPSNAKS WVQKNVRGFW SSVRFRYIAV GNEISPVNRG DATA SEQUENCE TAWLAQFVLP AMRNIHDAIR SAGLQDQIKV STAIDLTLVG NSYPPSAGAF DATA SEQUENCE RDDVRSYLNP IIRFLSSIRS PLLANIYPYF TYAGNPRDIS LPYALFTSPS DATA SEQUENCE VVVWDGQRGY KNLFDATLDA LYSALERASG GSLEVVVSES GWPSAGAFAA DATA SEQUENCE TFDNGRTYLS NLIQHVKRGT PKRPKRAIET YLFAMFDENK KQPEVEKHFG DATA SEQUENCE LFFPNKWQKY NLNFS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.055 176.094 -0.065 0.000 1.182 2 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 2 V CB 0.000 31.845 31.823 0.036 0.000 1.184 3 G N 2.856 111.523 108.800 -0.222 0.000 2.644 3 G HA2 0.772 4.729 3.960 -0.005 0.000 0.307 3 G HA3 0.772 4.729 3.960 -0.005 0.000 0.307 3 G C -1.537 173.486 174.900 0.205 0.000 1.250 3 G CA -0.675 44.356 45.100 -0.114 0.000 0.996 3 G HN 1.104 nan 8.290 nan 0.000 0.489 4 V N -0.580 119.570 119.914 0.393 0.000 2.709 4 V HA 0.314 4.431 4.120 -0.005 0.000 0.308 4 V C -0.316 176.060 176.094 0.471 0.000 1.062 4 V CA -0.820 61.704 62.300 0.373 0.000 0.901 4 V CB 1.679 33.579 31.823 0.128 0.000 1.003 4 V HN 0.923 nan 8.190 nan 0.000 0.425 5 C N 4.453 124.025 119.300 0.454 0.000 2.514 5 C HA 0.328 4.786 4.460 -0.005 0.000 0.392 5 C C -0.123 175.143 174.990 0.460 0.000 1.294 5 C CA -0.400 58.906 59.018 0.478 0.000 1.957 5 C CB -0.522 27.637 27.740 0.698 0.000 2.541 5 C HN 0.778 nan 8.230 nan 0.000 0.569 6 Y N 2.918 123.406 120.300 0.313 0.000 2.721 6 Y HA 0.537 5.084 4.550 -0.004 0.000 0.328 6 Y C 0.364 176.461 175.900 0.329 0.000 1.003 6 Y CA -1.019 57.251 58.100 0.282 0.000 1.275 6 Y CB 0.325 38.959 38.460 0.290 0.000 1.097 6 Y HN 0.761 nan 8.280 nan 0.000 0.514 7 G N 5.274 114.237 108.800 0.271 0.000 2.332 7 G HA2 0.416 4.373 3.960 -0.005 0.000 0.310 7 G HA3 0.416 4.373 3.960 -0.005 0.000 0.310 7 G C -0.054 174.842 174.900 -0.007 0.000 1.123 7 G CA -0.805 44.381 45.100 0.144 0.000 0.873 7 G HN 0.735 nan 8.290 nan 0.000 0.460 8 M N 1.556 121.084 119.600 -0.119 0.000 2.637 8 M HA 0.164 4.642 4.480 -0.005 0.000 0.286 8 M C 0.645 176.951 176.300 0.010 0.000 1.246 8 M CA 0.185 55.431 55.300 -0.089 0.000 0.978 8 M CB 0.427 32.907 32.600 -0.199 0.000 1.417 8 M HN 0.433 nan 8.290 nan 0.000 0.487 9 Q N 1.456 121.277 119.800 0.035 0.000 2.963 9 Q HA 0.414 4.752 4.340 -0.005 0.000 0.262 9 Q C -0.002 176.031 176.000 0.054 0.000 1.318 9 Q CA -0.481 55.345 55.803 0.038 0.000 1.089 9 Q CB 0.654 29.411 28.738 0.031 0.000 1.424 9 Q HN 0.439 nan 8.270 nan 0.000 0.560 10 G N 1.261 110.094 108.800 0.054 0.000 2.734 10 G HA2 0.141 4.098 3.960 -0.005 0.000 0.293 10 G HA3 0.141 4.098 3.960 -0.005 0.000 0.293 10 G C -0.073 174.847 174.900 0.033 0.000 1.422 10 G CA -0.783 44.349 45.100 0.052 0.000 1.177 10 G HN 0.429 nan 8.290 nan 0.000 0.565 11 N N 0.991 119.706 118.700 0.025 0.000 2.449 11 N HA -0.037 4.700 4.740 -0.005 0.000 0.191 11 N C 0.741 176.255 175.510 0.007 0.000 1.161 11 N CA 0.340 53.401 53.050 0.017 0.000 0.863 11 N CB 0.199 38.697 38.487 0.018 0.000 0.980 11 N HN 0.449 nan 8.380 nan 0.000 0.458 12 N N -0.029 118.671 118.700 -0.000 0.000 2.197 12 N HA 0.095 4.832 4.740 -0.005 0.000 0.228 12 N C -0.503 174.965 175.510 -0.070 0.000 1.212 12 N CA -0.317 52.722 53.050 -0.018 0.000 0.883 12 N CB 0.015 38.504 38.487 0.003 0.000 1.107 12 N HN 0.137 nan 8.380 nan 0.000 0.519 13 L N 1.108 122.278 121.223 -0.087 0.000 2.371 13 L HA 0.431 4.769 4.340 -0.005 0.000 0.272 13 L C -1.789 174.971 176.870 -0.184 0.000 1.124 13 L CA -1.690 53.023 54.840 -0.211 0.000 0.816 13 L CB -0.071 41.928 42.059 -0.100 0.000 1.129 13 L HN -0.199 nan 8.230 nan 0.000 0.448 14 P HA 0.048 nan 4.420 nan 0.000 0.267 14 P C -2.414 174.867 177.300 -0.031 0.000 1.201 14 P CA -0.560 62.445 63.100 -0.159 0.000 0.775 14 P CB -0.220 31.357 31.700 -0.205 0.000 0.854 15 P HA -0.031 nan 4.420 nan 0.000 0.270 15 P C 0.919 178.269 177.300 0.083 0.000 1.223 15 P CA -0.140 62.986 63.100 0.044 0.000 0.785 15 P CB 0.346 32.064 31.700 0.029 0.000 0.923 16 V N 1.349 121.335 119.914 0.120 0.000 2.252 16 V HA -0.294 3.823 4.120 -0.005 0.000 0.249 16 V C 2.241 178.384 176.094 0.082 0.000 1.056 16 V CA 2.852 65.250 62.300 0.164 0.000 1.022 16 V CB -1.713 30.207 31.823 0.162 0.000 0.641 16 V HN 0.741 nan 8.190 nan 0.000 0.445 17 S N -0.636 115.095 115.700 0.052 0.000 2.469 17 S HA -0.199 4.268 4.470 -0.005 0.000 0.238 17 S C 1.714 176.320 174.600 0.012 0.000 0.998 17 S CA 1.548 59.762 58.200 0.024 0.000 0.957 17 S CB -0.416 62.797 63.200 0.022 0.000 0.764 17 S HN 0.743 nan 8.310 nan 0.000 0.514 18 E N 0.532 120.742 120.200 0.018 0.000 2.170 18 E HA 0.043 4.390 4.350 -0.005 0.000 0.191 18 E C 1.968 178.568 176.600 0.000 0.000 0.981 18 E CA 0.580 56.985 56.400 0.009 0.000 0.830 18 E CB -0.104 29.602 29.700 0.010 0.000 0.775 18 E HN 0.355 nan 8.360 nan 0.000 0.470 19 V N 1.999 121.912 119.914 -0.001 0.000 2.295 19 V HA -0.271 3.847 4.120 -0.005 0.000 0.246 19 V C 2.217 178.304 176.094 -0.012 0.000 1.049 19 V CA 1.303 63.574 62.300 -0.048 0.000 1.024 19 V CB -0.318 31.351 31.823 -0.257 0.000 0.648 19 V HN 0.316 nan 8.190 nan 0.000 0.447 20 I N 0.570 121.121 120.570 -0.033 0.000 2.264 20 I HA -0.247 3.921 4.170 -0.005 0.000 0.248 20 I C 2.697 178.822 176.117 0.013 0.000 1.111 20 I CA 2.014 63.295 61.300 -0.032 0.000 1.382 20 I CB -1.759 36.194 38.000 -0.079 0.000 1.060 20 I HN 0.331 nan 8.210 nan 0.000 0.418 21 A N 0.816 123.632 122.820 -0.008 0.000 1.902 21 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 21 A C 2.310 179.876 177.584 -0.030 0.000 1.181 21 A CA 1.336 53.366 52.037 -0.011 0.000 0.623 21 A CB -0.875 18.121 19.000 -0.007 0.000 0.818 21 A HN 0.368 nan 8.150 nan 0.000 0.443 22 L N -1.675 119.503 121.223 -0.074 0.000 2.131 22 L HA -0.094 4.243 4.340 -0.005 0.000 0.210 22 L C 2.164 178.875 176.870 -0.265 0.000 1.092 22 L CA 1.664 56.387 54.840 -0.194 0.000 0.759 22 L CB -0.889 40.969 42.059 -0.335 0.000 0.903 22 L HN 0.481 nan 8.230 nan 0.000 0.435 23 Y N 0.233 120.361 120.300 -0.286 0.000 2.109 23 Y HA -0.225 4.322 4.550 -0.005 0.000 0.285 23 Y C 2.488 178.278 175.900 -0.183 0.000 1.131 23 Y CA 1.954 59.890 58.100 -0.273 0.000 1.121 23 Y CB -0.239 38.075 38.460 -0.243 0.000 0.987 23 Y HN 0.097 nan 8.280 nan 0.000 0.495 24 K N 0.119 120.548 120.400 0.048 0.000 2.281 24 K HA -0.219 4.098 4.320 -0.005 0.000 0.203 24 K C 1.834 178.428 176.600 -0.009 0.000 1.046 24 K CA 1.336 57.628 56.287 0.008 0.000 0.938 24 K CB -0.137 32.360 32.500 -0.005 0.000 0.737 24 K HN 0.207 nan 8.250 nan 0.000 0.458 25 K N 0.534 120.920 120.400 -0.023 0.000 2.444 25 K HA 0.027 4.345 4.320 -0.005 0.000 0.193 25 K C 0.503 177.100 176.600 -0.005 0.000 1.024 25 K CA 0.517 56.798 56.287 -0.010 0.000 1.077 25 K CB 0.444 32.941 32.500 -0.004 0.000 0.833 25 K HN -0.067 nan 8.250 nan 0.000 0.517 26 S N 0.310 115.986 115.700 -0.041 0.000 2.629 26 S HA 0.084 4.551 4.470 -0.005 0.000 0.236 26 S C -0.156 174.436 174.600 -0.012 0.000 1.010 26 S CA -0.425 57.758 58.200 -0.029 0.000 0.981 26 S CB 0.221 63.350 63.200 -0.117 0.000 0.919 26 S HN 0.422 nan 8.310 nan 0.000 0.514 27 N N 1.370 120.064 118.700 -0.010 0.000 2.735 27 N HA -0.150 4.587 4.740 -0.005 0.000 0.248 27 N C -0.939 174.569 175.510 -0.003 0.000 1.083 27 N CA 0.345 53.401 53.050 0.009 0.000 0.703 27 N CB -1.530 36.977 38.487 0.034 0.000 1.005 27 N HN 0.548 nan 8.380 nan 0.000 0.550 28 I N 0.578 121.114 120.570 -0.056 0.000 2.281 28 I HA 0.117 4.284 4.170 -0.005 0.000 0.293 28 I C 1.252 177.410 176.117 0.069 0.000 1.085 28 I CA -0.083 61.190 61.300 -0.044 0.000 1.257 28 I CB 0.708 38.601 38.000 -0.177 0.000 1.430 28 I HN 0.214 nan 8.210 nan 0.000 0.489 29 T N 2.488 117.068 114.554 0.043 0.000 3.186 29 T HA 0.340 4.687 4.350 -0.005 0.000 0.257 29 T C 0.543 175.264 174.700 0.034 0.000 1.029 29 T CA -0.400 61.714 62.100 0.024 0.000 0.916 29 T CB -0.132 68.742 68.868 0.009 0.000 1.041 29 T HN 0.466 nan 8.240 nan 0.000 0.562 30 R N 0.823 121.375 120.500 0.087 0.000 2.522 30 R HA 0.571 4.908 4.340 -0.005 0.000 0.283 30 R C -1.526 174.958 176.300 0.307 0.000 1.074 30 R CA -0.450 55.746 56.100 0.160 0.000 0.925 30 R CB 2.295 32.628 30.300 0.056 0.000 1.205 30 R HN 0.323 nan 8.270 nan 0.000 0.436 31 M N 2.576 122.339 119.600 0.272 0.000 2.501 31 M HA 0.517 4.994 4.480 -0.005 0.000 0.293 31 M C -1.615 174.777 176.300 0.153 0.000 1.192 31 M CA -0.776 54.653 55.300 0.214 0.000 0.886 31 M CB 2.917 35.379 32.600 -0.230 0.000 1.710 31 M HN 0.629 nan 8.290 nan 0.000 0.457 32 R N 4.980 125.554 120.500 0.123 0.000 2.561 32 R HA 0.759 5.097 4.340 -0.005 0.000 0.297 32 R C -1.472 174.765 176.300 -0.105 0.000 0.969 32 R CA -0.521 55.516 56.100 -0.105 0.000 0.879 32 R CB 1.534 31.656 30.300 -0.296 0.000 1.178 32 R HN 0.867 nan 8.270 nan 0.000 0.445 33 I N 0.103 120.552 120.570 -0.202 0.000 3.067 33 I HA 0.429 4.596 4.170 -0.005 0.000 0.312 33 I C -0.902 174.978 176.117 -0.395 0.000 1.073 33 I CA -1.045 60.159 61.300 -0.159 0.000 1.016 33 I CB 2.006 40.012 38.000 0.011 0.000 1.227 33 I HN 0.672 nan 8.210 nan 0.000 0.456 34 Y N 0.493 120.830 120.300 0.062 0.000 2.467 34 Y HA 0.274 4.821 4.550 -0.005 0.000 0.250 34 Y C 0.064 176.010 175.900 0.077 0.000 1.155 34 Y CA -0.435 57.704 58.100 0.064 0.000 1.249 34 Y CB 0.316 38.811 38.460 0.058 0.000 1.146 34 Y HN 0.659 nan 8.280 nan 0.000 0.524 35 D N -1.348 119.157 120.400 0.175 0.000 2.615 35 D HA 0.138 4.775 4.640 -0.005 0.000 0.267 35 D C -3.173 173.213 176.300 0.144 0.000 1.236 35 D CA -1.973 52.136 54.000 0.181 0.000 0.839 35 D CB 2.287 43.183 40.800 0.160 0.000 1.380 35 D HN -0.234 nan 8.370 nan 0.000 0.433 36 P HA 0.099 nan 4.420 nan 0.000 0.219 36 P C -0.213 177.087 177.300 -0.000 0.000 1.832 36 P CA -0.438 62.681 63.100 0.031 0.000 1.014 36 P CB -0.277 31.381 31.700 -0.070 0.000 1.939 37 N N 1.873 120.582 118.700 0.014 0.000 2.468 37 N HA -0.061 4.676 4.740 -0.005 0.000 0.265 37 N C 0.996 176.491 175.510 -0.024 0.000 1.199 37 N CA 0.408 53.467 53.050 0.015 0.000 0.928 37 N CB 0.980 39.479 38.487 0.021 0.000 1.059 37 N HN 0.285 nan 8.380 nan 0.000 0.467 38 Q N 3.803 123.607 119.800 0.007 0.000 2.172 38 Q HA -0.098 4.239 4.340 -0.005 0.000 0.200 38 Q C 1.548 177.573 176.000 0.040 0.000 0.964 38 Q CA 1.373 57.193 55.803 0.029 0.000 0.855 38 Q CB 0.017 28.821 28.738 0.110 0.000 0.918 38 Q HN 0.788 nan 8.270 nan 0.000 0.444 39 A N 0.042 122.889 122.820 0.046 0.000 1.858 39 A HA -0.161 4.156 4.320 -0.005 0.000 0.216 39 A C 2.187 179.796 177.584 0.041 0.000 1.190 39 A CA 1.668 53.739 52.037 0.058 0.000 0.617 39 A CB -0.965 18.075 19.000 0.067 0.000 0.827 39 A HN 0.292 nan 8.150 nan 0.000 0.443 40 V N 0.297 120.235 119.914 0.040 0.000 2.380 40 V HA -0.277 3.841 4.120 -0.005 0.000 0.251 40 V C 2.448 178.500 176.094 -0.070 0.000 1.063 40 V CA 2.004 64.326 62.300 0.037 0.000 1.055 40 V CB -0.814 31.061 31.823 0.086 0.000 0.657 40 V HN 0.558 nan 8.190 nan 0.000 0.455 41 L N -0.553 120.565 121.223 -0.175 0.000 2.395 41 L HA -0.037 4.300 4.340 -0.005 0.000 0.218 41 L C 2.550 179.341 176.870 -0.132 0.000 1.130 41 L CA 0.768 55.368 54.840 -0.399 0.000 0.826 41 L CB -0.433 40.980 42.059 -1.076 0.000 0.941 41 L HN 0.363 nan 8.230 nan 0.000 0.451 42 E N 0.528 120.756 120.200 0.046 0.000 2.060 42 E HA -0.031 4.316 4.350 -0.005 0.000 0.189 42 E C 2.328 178.961 176.600 0.055 0.000 0.974 42 E CA 1.146 57.636 56.400 0.150 0.000 0.808 42 E CB -0.148 29.631 29.700 0.132 0.000 0.768 42 E HN 0.343 nan 8.360 nan 0.000 0.453 43 A N 1.197 124.028 122.820 0.018 0.000 2.125 43 A HA -0.066 4.251 4.320 -0.005 0.000 0.219 43 A C 2.178 179.735 177.584 -0.045 0.000 1.156 43 A CA 0.768 52.802 52.037 -0.006 0.000 0.671 43 A CB -0.544 18.457 19.000 0.002 0.000 0.794 43 A HN 0.143 nan 8.150 nan 0.000 0.459 44 L N -1.018 120.161 121.223 -0.073 0.000 2.558 44 L HA 0.068 4.405 4.340 -0.005 0.000 0.225 44 L C 1.348 178.155 176.870 -0.104 0.000 1.128 44 L CA -0.231 54.535 54.840 -0.124 0.000 0.868 44 L CB -0.170 41.774 42.059 -0.192 0.000 1.006 44 L HN 0.346 nan 8.230 nan 0.000 0.454 45 R N 0.467 120.937 120.500 -0.049 0.000 2.504 45 R HA 0.043 4.380 4.340 -0.005 0.000 0.291 45 R C 1.279 177.543 176.300 -0.061 0.000 0.974 45 R CA 1.045 57.122 56.100 -0.038 0.000 1.077 45 R CB 0.136 30.439 30.300 0.004 0.000 0.926 45 R HN 0.307 nan 8.270 nan 0.000 0.407 46 G N 2.217 110.969 108.800 -0.080 0.000 2.302 46 G HA2 -0.435 3.523 3.960 -0.005 0.000 0.263 46 G HA3 -0.435 3.523 3.960 -0.005 0.000 0.263 46 G C 0.946 175.798 174.900 -0.080 0.000 0.995 46 G CA 1.020 46.074 45.100 -0.078 0.000 0.622 46 G HN 0.826 nan 8.290 nan 0.000 0.538 47 S N 0.561 116.207 115.700 -0.090 0.000 2.420 47 S HA -0.189 4.278 4.470 -0.005 0.000 0.237 47 S C 1.491 176.036 174.600 -0.092 0.000 1.023 47 S CA 1.639 59.783 58.200 -0.092 0.000 0.991 47 S CB -0.403 62.724 63.200 -0.122 0.000 0.792 47 S HN 1.839 nan 8.310 nan 0.000 0.488 48 N N -0.307 118.330 118.700 -0.105 0.000 2.900 48 N HA -0.163 4.574 4.740 -0.005 0.000 0.240 48 N C -0.747 174.708 175.510 -0.091 0.000 0.953 48 N CA 1.140 54.134 53.050 -0.094 0.000 0.950 48 N CB -2.145 36.301 38.487 -0.068 0.000 1.102 48 N HN 0.743 nan 8.380 nan 0.000 0.593 49 I N 1.658 122.159 120.570 -0.114 0.000 2.436 49 I HA 0.050 4.218 4.170 -0.005 0.000 0.289 49 I C 0.828 176.881 176.117 -0.106 0.000 1.083 49 I CA -0.127 61.107 61.300 -0.111 0.000 1.372 49 I CB 0.432 38.324 38.000 -0.180 0.000 1.408 49 I HN 0.121 nan 8.210 nan 0.000 0.516 50 E N 5.315 125.482 120.200 -0.054 0.000 2.437 50 E HA 0.223 4.570 4.350 -0.005 0.000 0.263 50 E C -0.714 175.881 176.600 -0.008 0.000 1.030 50 E CA -0.155 56.224 56.400 -0.034 0.000 0.934 50 E CB 1.004 30.701 29.700 -0.004 0.000 0.943 50 E HN 0.293 nan 8.360 nan 0.000 0.444 51 L N 3.004 124.222 121.223 -0.007 0.000 2.393 51 L HA 0.477 4.815 4.340 -0.005 0.000 0.260 51 L C -1.510 175.416 176.870 0.093 0.000 1.002 51 L CA -0.436 54.422 54.840 0.031 0.000 0.818 51 L CB 1.827 43.870 42.059 -0.026 0.000 1.369 51 L HN 0.477 nan 8.230 nan 0.000 0.412 52 I N 4.904 125.512 120.570 0.063 0.000 2.359 52 I HA 0.286 4.453 4.170 -0.005 0.000 0.284 52 I C -0.960 175.190 176.117 0.055 0.000 1.018 52 I CA -0.701 60.639 61.300 0.067 0.000 1.173 52 I CB 1.562 39.516 38.000 -0.076 0.000 1.326 52 I HN 0.416 nan 8.210 nan 0.000 0.462 53 L N 6.775 128.084 121.223 0.143 0.000 2.281 53 L HA 0.545 4.882 4.340 -0.005 0.000 0.285 53 L C 0.466 177.411 176.870 0.125 0.000 1.074 53 L CA 0.224 55.151 54.840 0.145 0.000 0.817 53 L CB 0.919 43.067 42.059 0.148 0.000 1.168 53 L HN 0.558 nan 8.230 nan 0.000 0.434 54 G N 5.047 113.900 108.800 0.088 0.000 2.335 54 G HA2 0.496 4.454 3.960 -0.005 0.000 0.314 54 G HA3 0.496 4.454 3.960 -0.005 0.000 0.314 54 G C -0.902 174.083 174.900 0.142 0.000 1.129 54 G CA -0.511 44.633 45.100 0.072 0.000 0.912 54 G HN 0.481 nan 8.290 nan 0.000 0.443 55 V N 5.250 125.185 119.914 0.035 0.000 2.439 55 V HA 0.135 4.252 4.120 -0.005 0.000 0.271 55 V C -1.711 174.368 176.094 -0.025 0.000 1.040 55 V CA -1.200 61.040 62.300 -0.099 0.000 1.002 55 V CB 1.095 32.678 31.823 -0.400 0.000 1.000 55 V HN 0.570 nan 8.190 nan 0.000 0.477 56 P HA 0.121 nan 4.420 nan 0.000 0.266 56 P C 0.709 178.015 177.300 0.008 0.000 1.195 56 P CA -0.092 63.043 63.100 0.059 0.000 0.768 56 P CB 0.486 32.242 31.700 0.094 0.000 0.838 57 N N 1.199 119.907 118.700 0.013 0.000 2.137 57 N HA -0.167 4.570 4.740 -0.005 0.000 0.190 57 N C 1.643 177.169 175.510 0.026 0.000 1.017 57 N CA 1.940 54.980 53.050 -0.017 0.000 0.859 57 N CB -0.800 37.659 38.487 -0.047 0.000 1.002 57 N HN 0.506 nan 8.380 nan 0.000 0.428 58 S N 0.340 116.082 115.700 0.069 0.000 2.419 58 S HA -0.087 4.380 4.470 -0.005 0.000 0.233 58 S C 1.208 175.839 174.600 0.052 0.000 1.016 58 S CA 1.006 59.268 58.200 0.104 0.000 0.974 58 S CB -0.037 63.224 63.200 0.101 0.000 0.786 58 S HN 0.175 nan 8.310 nan 0.000 0.492 59 D N 1.219 121.621 120.400 0.003 0.000 2.348 59 D HA 0.217 4.854 4.640 -0.005 0.000 0.211 59 D C 1.821 178.046 176.300 -0.124 0.000 0.998 59 D CA 0.183 54.149 54.000 -0.056 0.000 0.873 59 D CB -0.121 40.631 40.800 -0.081 0.000 0.925 59 D HN 0.383 nan 8.370 nan 0.000 0.524 60 L N 0.862 122.029 121.223 -0.094 0.000 2.043 60 L HA -0.263 4.074 4.340 -0.005 0.000 0.212 60 L C 2.689 179.451 176.870 -0.180 0.000 1.075 60 L CA 1.374 56.155 54.840 -0.097 0.000 0.752 60 L CB -0.485 41.584 42.059 0.016 0.000 0.891 60 L HN 0.034 nan 8.230 nan 0.000 0.432 61 Q N -0.377 119.265 119.800 -0.264 0.000 2.077 61 Q HA -0.276 4.061 4.340 -0.005 0.000 0.206 61 Q C 2.375 178.115 176.000 -0.434 0.000 0.989 61 Q CA 2.340 57.731 55.803 -0.686 0.000 0.853 61 Q CB -0.152 28.274 28.738 -0.520 0.000 0.907 61 Q HN 0.382 nan 8.270 nan 0.000 0.418 62 S N -0.634 114.922 115.700 -0.240 0.000 2.382 62 S HA -0.094 4.373 4.470 -0.005 0.000 0.228 62 S C 1.625 176.133 174.600 -0.154 0.000 1.027 62 S CA 0.836 58.938 58.200 -0.163 0.000 0.991 62 S CB -0.105 63.040 63.200 -0.092 0.000 0.823 62 S HN 0.430 nan 8.310 nan 0.000 0.469 63 L N 2.164 123.278 121.223 -0.182 0.000 2.551 63 L HA 0.059 4.396 4.340 -0.005 0.000 0.228 63 L C 2.501 179.292 176.870 -0.131 0.000 1.153 63 L CA 1.494 56.235 54.840 -0.165 0.000 0.851 63 L CB -1.149 40.763 42.059 -0.245 0.000 0.959 63 L HN 0.535 nan 8.230 nan 0.000 0.451 64 T N -3.843 110.619 114.554 -0.152 0.000 3.051 64 T HA -0.123 4.225 4.350 -0.005 0.000 0.269 64 T C 1.072 175.727 174.700 -0.075 0.000 1.127 64 T CA 0.268 62.306 62.100 -0.104 0.000 1.107 64 T CB -0.493 68.299 68.868 -0.126 0.000 0.898 64 T HN 0.267 nan 8.240 nan 0.000 0.517 65 N N 2.064 120.716 118.700 -0.081 0.000 2.426 65 N HA 0.191 4.928 4.740 -0.005 0.000 0.257 65 N C -2.231 173.259 175.510 -0.033 0.000 1.002 65 N CA -2.017 51.002 53.050 -0.050 0.000 0.942 65 N CB 2.079 40.536 38.487 -0.051 0.000 1.112 65 N HN -0.065 nan 8.380 nan 0.000 0.499 66 P HA -0.178 nan 4.420 nan 0.000 0.216 66 P C 1.522 178.825 177.300 0.004 0.000 1.154 66 P CA 1.199 64.295 63.100 -0.006 0.000 0.865 66 P CB 0.292 31.991 31.700 -0.002 0.000 0.789 67 S N -0.881 114.821 115.700 0.003 0.000 2.351 67 S HA -0.200 4.267 4.470 -0.005 0.000 0.220 67 S C 1.921 176.536 174.600 0.025 0.000 1.035 67 S CA 1.761 59.969 58.200 0.012 0.000 1.031 67 S CB -1.191 62.013 63.200 0.007 0.000 0.928 67 S HN 0.047 nan 8.310 nan 0.000 0.433 68 N N 1.999 120.710 118.700 0.018 0.000 2.205 68 N HA -0.042 4.695 4.740 -0.005 0.000 0.186 68 N C 1.871 177.424 175.510 0.071 0.000 1.015 68 N CA 1.308 54.380 53.050 0.037 0.000 0.862 68 N CB -0.978 37.513 38.487 0.006 0.000 0.986 68 N HN 0.557 nan 8.380 nan 0.000 0.429 69 A N 1.709 124.551 122.820 0.036 0.000 1.835 69 A HA -0.178 4.139 4.320 -0.005 0.000 0.215 69 A C 2.179 179.839 177.584 0.126 0.000 1.199 69 A CA 1.748 53.815 52.037 0.050 0.000 0.615 69 A CB -0.714 18.285 19.000 -0.002 0.000 0.838 69 A HN 0.292 nan 8.150 nan 0.000 0.444 70 K N -0.368 120.078 120.400 0.078 0.000 2.089 70 K HA -0.215 4.102 4.320 -0.005 0.000 0.210 70 K C 2.318 178.974 176.600 0.094 0.000 1.048 70 K CA 1.888 58.218 56.287 0.072 0.000 0.926 70 K CB -0.286 32.236 32.500 0.037 0.000 0.714 70 K HN 0.420 nan 8.250 nan 0.000 0.448 71 S N -0.329 115.431 115.700 0.100 0.000 2.368 71 S HA -0.187 4.281 4.470 -0.005 0.000 0.225 71 S C 1.563 176.247 174.600 0.140 0.000 1.030 71 S CA 1.394 59.653 58.200 0.097 0.000 0.999 71 S CB -0.420 62.832 63.200 0.086 0.000 0.844 71 S HN 0.621 nan 8.310 nan 0.000 0.459 72 W N 1.543 122.842 121.300 -0.001 0.000 2.381 72 W HA -0.082 4.576 4.660 -0.003 0.000 0.301 72 W C 1.980 178.497 176.519 -0.003 0.000 1.205 72 W CA 1.346 58.692 57.345 0.002 0.000 1.285 72 W CB -0.514 28.941 29.460 -0.009 0.000 1.133 72 W HN 0.079 nan 8.180 nan 0.000 0.521 73 V N 0.789 120.891 119.914 0.313 0.000 2.343 73 V HA -0.347 3.771 4.120 -0.005 0.000 0.247 73 V C 2.304 178.388 176.094 -0.017 0.000 1.051 73 V CA 2.337 64.723 62.300 0.144 0.000 1.036 73 V CB -1.177 30.734 31.823 0.147 0.000 0.654 73 V HN 0.271 nan 8.190 nan 0.000 0.451 74 Q N 0.786 120.592 119.800 0.010 0.000 2.084 74 Q HA -0.207 4.131 4.340 -0.005 0.000 0.202 74 Q C 2.224 178.210 176.000 -0.023 0.000 0.978 74 Q CA 2.071 57.872 55.803 -0.003 0.000 0.844 74 Q CB -0.370 28.373 28.738 0.009 0.000 0.898 74 Q HN 0.598 nan 8.270 nan 0.000 0.426 75 K N -0.836 119.525 120.400 -0.065 0.000 2.044 75 K HA -0.037 4.280 4.320 -0.005 0.000 0.204 75 K C 1.490 178.078 176.600 -0.019 0.000 1.049 75 K CA 1.187 57.436 56.287 -0.063 0.000 0.945 75 K CB 0.031 32.480 32.500 -0.085 0.000 0.724 75 K HN 0.277 nan 8.250 nan 0.000 0.440 76 N N 0.206 118.722 118.700 -0.305 0.000 2.251 76 N HA -0.081 4.656 4.740 -0.005 0.000 0.181 76 N C 1.854 177.293 175.510 -0.118 0.000 1.019 76 N CA 1.042 53.871 53.050 -0.369 0.000 0.862 76 N CB 0.209 37.996 38.487 -1.167 0.000 0.992 76 N HN 0.017 nan 8.380 nan 0.000 0.429 77 V N 1.441 121.201 119.914 -0.256 0.000 2.490 77 V HA 0.068 4.185 4.120 -0.005 0.000 0.238 77 V C 2.311 178.542 176.094 0.229 0.000 1.056 77 V CA 0.666 62.837 62.300 -0.214 0.000 1.075 77 V CB -0.272 31.320 31.823 -0.385 0.000 0.746 77 V HN 0.083 nan 8.190 nan 0.000 0.479 78 R N 0.786 121.352 120.500 0.110 0.000 2.073 78 R HA -0.105 4.232 4.340 -0.005 0.000 0.234 78 R C 2.317 178.740 176.300 0.205 0.000 1.134 78 R CA 1.641 57.834 56.100 0.155 0.000 0.952 78 R CB -0.850 29.481 30.300 0.052 0.000 0.850 78 R HN 0.569 nan 8.270 nan 0.000 0.433 79 G N -0.691 108.172 108.800 0.104 0.000 2.559 79 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.216 79 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.216 79 G C 0.876 175.665 174.900 -0.185 0.000 1.126 79 G CA 0.322 45.376 45.100 -0.076 0.000 0.778 79 G HN 0.196 nan 8.290 nan 0.000 0.543 80 F N -2.422 117.646 119.950 0.197 0.000 2.727 80 F HA 0.281 4.805 4.527 -0.005 0.000 0.302 80 F C 1.890 177.812 175.800 0.203 0.000 1.107 80 F CA -1.388 56.723 58.000 0.186 0.000 1.277 80 F CB -0.119 39.040 39.000 0.265 0.000 1.079 80 F HN 0.202 nan 8.300 nan 0.000 0.594 81 W N 2.019 123.541 121.300 0.371 0.000 2.290 81 W HA -0.342 4.315 4.660 -0.004 0.000 0.311 81 W C 2.497 179.079 176.519 0.105 0.000 1.238 81 W CA 2.520 60.026 57.345 0.269 0.000 1.255 81 W CB -0.657 28.945 29.460 0.236 0.000 1.145 81 W HN 0.080 nan 8.180 nan 0.000 0.506 82 S N -1.709 113.845 115.700 -0.244 0.000 2.555 82 S HA -0.053 4.415 4.470 -0.005 0.000 0.230 82 S C 1.766 176.180 174.600 -0.310 0.000 0.978 82 S CA 1.141 59.042 58.200 -0.499 0.000 0.934 82 S CB -0.194 62.840 63.200 -0.277 0.000 0.766 82 S HN 0.259 nan 8.310 nan 0.000 0.533 83 S N -0.146 115.452 115.700 -0.169 0.000 2.591 83 S HA 0.359 4.827 4.470 -0.005 0.000 0.235 83 S C 0.390 174.890 174.600 -0.166 0.000 1.074 83 S CA -0.093 58.038 58.200 -0.116 0.000 0.925 83 S CB 0.029 63.231 63.200 0.002 0.000 0.818 83 S HN 0.313 nan 8.310 nan 0.000 0.535 84 V N 2.999 122.774 119.914 -0.232 0.000 2.532 84 V HA 0.483 4.600 4.120 -0.005 0.000 0.295 84 V C 0.200 176.002 176.094 -0.487 0.000 1.041 84 V CA -0.623 61.400 62.300 -0.461 0.000 0.926 84 V CB 1.473 32.783 31.823 -0.854 0.000 0.992 84 V HN 0.247 nan 8.190 nan 0.000 0.457 85 R N 3.457 123.742 120.500 -0.359 0.000 4.138 85 R HA 0.246 4.583 4.340 -0.005 0.000 0.206 85 R C -0.979 175.246 176.300 -0.125 0.000 1.667 85 R CA -0.211 55.776 56.100 -0.188 0.000 1.481 85 R CB -0.288 29.939 30.300 -0.123 0.000 1.388 85 R HN 0.467 nan 8.270 nan 0.000 0.776 86 F N 0.995 120.988 119.950 0.073 0.000 2.541 86 F HA 0.038 4.562 4.527 -0.004 0.000 0.378 86 F C 1.787 177.593 175.800 0.010 0.000 1.068 86 F CA 0.199 58.232 58.000 0.055 0.000 1.199 86 F CB 0.436 39.508 39.000 0.121 0.000 1.091 86 F HN 0.219 nan 8.300 nan 0.000 0.555 87 R N 2.061 122.618 120.500 0.094 0.000 2.142 87 R HA 0.151 4.488 4.340 -0.005 0.000 0.204 87 R C -0.820 175.307 176.300 -0.289 0.000 1.059 87 R CA 0.580 56.551 56.100 -0.215 0.000 1.055 87 R CB 0.425 30.443 30.300 -0.470 0.000 0.976 87 R HN 0.503 nan 8.270 nan 0.000 0.483 88 Y N -0.179 120.211 120.300 0.149 0.000 2.492 88 Y HA 0.442 4.990 4.550 -0.004 0.000 0.346 88 Y C -0.612 175.335 175.900 0.079 0.000 0.997 88 Y CA -1.255 56.904 58.100 0.098 0.000 1.025 88 Y CB 1.658 40.155 38.460 0.061 0.000 1.263 88 Y HN -0.106 nan 8.280 nan 0.000 0.454 89 I N 2.838 123.549 120.570 0.234 0.000 2.328 89 I HA 0.466 4.633 4.170 -0.005 0.000 0.287 89 I C -0.052 176.120 176.117 0.092 0.000 1.012 89 I CA -0.903 60.486 61.300 0.149 0.000 1.195 89 I CB 1.210 39.290 38.000 0.132 0.000 1.350 89 I HN 0.799 nan 8.210 nan 0.000 0.464 90 A N 7.330 130.185 122.820 0.058 0.000 2.671 90 A HA 0.339 4.656 4.320 -0.005 0.000 0.306 90 A C 0.190 177.759 177.584 -0.024 0.000 1.473 90 A CA -0.309 51.729 52.037 0.003 0.000 1.155 90 A CB -0.406 18.580 19.000 -0.023 0.000 1.123 90 A HN 0.523 nan 8.150 nan 0.000 0.545 91 V N 3.143 123.027 119.914 -0.051 0.000 2.302 91 V HA 0.495 4.612 4.120 -0.005 0.000 0.244 91 V C 1.076 177.124 176.094 -0.078 0.000 1.160 91 V CA 0.966 63.205 62.300 -0.102 0.000 1.127 91 V CB -1.439 30.310 31.823 -0.124 0.000 1.253 91 V HN 1.605 nan 8.190 nan 0.000 0.496 92 G N 3.849 112.612 108.800 -0.061 0.000 2.612 92 G HA2 -0.053 3.904 3.960 -0.005 0.000 0.686 92 G HA3 -0.053 3.904 3.960 -0.005 0.000 0.686 92 G C -0.948 173.945 174.900 -0.012 0.000 1.274 92 G CA -0.336 44.738 45.100 -0.044 0.000 0.849 92 G HN 0.989 nan 8.290 nan 0.000 0.595 93 N N 0.214 118.905 118.700 -0.015 0.000 2.503 93 N HA 0.461 5.199 4.740 -0.005 0.000 0.287 93 N C -0.041 175.445 175.510 -0.039 0.000 1.096 93 N CA 0.225 53.281 53.050 0.010 0.000 0.936 93 N CB 1.102 39.642 38.487 0.088 0.000 1.570 93 N HN 0.953 nan 8.380 nan 0.000 0.504 94 E N 2.020 122.196 120.200 -0.040 0.000 2.210 94 E HA -0.221 4.126 4.350 -0.005 0.000 0.201 94 E C -0.583 175.946 176.600 -0.119 0.000 1.339 94 E CA 0.621 56.979 56.400 -0.070 0.000 0.699 94 E CB -1.072 28.579 29.700 -0.082 0.000 1.126 94 E HN 0.508 nan 8.360 nan 0.000 0.355 95 I N 1.088 121.582 120.570 -0.127 0.000 2.336 95 I HA 0.234 4.401 4.170 -0.005 0.000 0.292 95 I C 0.480 176.396 176.117 -0.336 0.000 0.991 95 I CA -0.378 60.782 61.300 -0.234 0.000 1.227 95 I CB 1.676 39.542 38.000 -0.223 0.000 1.366 95 I HN 0.066 nan 8.210 nan 0.000 0.466 96 S N 7.829 123.282 115.700 -0.412 0.000 2.526 96 S HA 0.553 5.020 4.470 -0.005 0.000 0.293 96 S C -2.094 172.177 174.600 -0.548 0.000 1.092 96 S CA -1.560 56.361 58.200 -0.465 0.000 0.980 96 S CB 2.120 65.163 63.200 -0.261 0.000 1.048 96 S HN 0.429 nan 8.310 nan 0.000 0.483 97 P HA 0.089 nan 4.420 nan 0.000 0.249 97 P C 0.983 178.130 177.300 -0.254 0.000 1.229 97 P CA 0.480 63.311 63.100 -0.449 0.000 0.788 97 P CB -0.062 31.401 31.700 -0.395 0.000 1.072 98 V N -5.072 114.715 119.914 -0.212 0.000 3.556 98 V HA 0.363 4.481 4.120 -0.005 0.000 0.287 98 V C 0.236 176.265 176.094 -0.109 0.000 1.422 98 V CA -0.258 61.964 62.300 -0.129 0.000 1.038 98 V CB -0.787 30.981 31.823 -0.093 0.000 0.850 98 V HN -0.133 nan 8.190 nan 0.000 0.437 99 N N 1.990 120.606 118.700 -0.140 0.000 2.419 99 N HA 0.355 5.092 4.740 -0.005 0.000 0.264 99 N C 0.958 176.423 175.510 -0.075 0.000 1.031 99 N CA -0.073 52.913 53.050 -0.107 0.000 0.951 99 N CB 1.691 40.101 38.487 -0.128 0.000 1.101 99 N HN 0.317 nan 8.380 nan 0.000 0.488 100 R N 2.218 122.705 120.500 -0.021 0.000 2.153 100 R HA -0.206 4.132 4.340 -0.005 0.000 0.252 100 R C 1.763 178.139 176.300 0.128 0.000 1.158 100 R CA 2.152 58.280 56.100 0.047 0.000 0.975 100 R CB -0.418 29.903 30.300 0.035 0.000 0.871 100 R HN 0.730 nan 8.270 nan 0.000 0.450 101 G N -1.288 107.546 108.800 0.056 0.000 2.459 101 G HA2 -0.295 3.663 3.960 -0.005 0.000 0.217 101 G HA3 -0.295 3.663 3.960 -0.005 0.000 0.217 101 G C 1.214 176.145 174.900 0.053 0.000 1.183 101 G CA 1.453 46.618 45.100 0.108 0.000 0.776 101 G HN 0.554 nan 8.290 nan 0.000 0.552 102 T N -3.334 111.039 114.554 -0.302 0.000 3.170 102 T HA 0.633 4.980 4.350 -0.005 0.000 0.288 102 T C 2.032 176.230 174.700 -0.838 0.000 0.992 102 T CA 1.004 62.628 62.100 -0.793 0.000 0.909 102 T CB 0.693 69.248 68.868 -0.522 0.000 1.133 102 T HN 0.330 nan 8.240 nan 0.000 0.530 103 A N 2.500 125.021 122.820 -0.499 0.000 1.892 103 A HA -0.077 4.240 4.320 -0.005 0.000 0.218 103 A C 2.089 179.455 177.584 -0.363 0.000 1.188 103 A CA 1.669 53.498 52.037 -0.348 0.000 0.631 103 A CB -1.385 17.538 19.000 -0.128 0.000 0.822 103 A HN 0.902 nan 8.150 nan 0.000 0.447 104 W N -0.973 120.227 121.300 -0.166 0.000 2.747 104 W HA 0.127 4.784 4.660 -0.005 0.000 0.244 104 W C 0.782 177.149 176.519 -0.252 0.000 1.270 104 W CA 0.353 57.596 57.345 -0.170 0.000 1.333 104 W CB -0.984 28.429 29.460 -0.078 0.000 1.139 104 W HN 0.273 nan 8.180 nan 0.000 0.662 105 L N 0.443 121.199 121.223 -0.779 0.000 2.701 105 L HA 0.230 4.567 4.340 -0.005 0.000 0.238 105 L C 2.679 179.195 176.870 -0.590 0.000 1.106 105 L CA 0.523 54.967 54.840 -0.660 0.000 0.898 105 L CB -0.515 41.091 42.059 -0.754 0.000 1.188 105 L HN -0.128 nan 8.230 nan 0.000 0.508 106 A N 1.184 123.653 122.820 -0.584 0.000 1.917 106 A HA -0.281 4.037 4.320 -0.005 0.000 0.219 106 A C 2.098 179.521 177.584 -0.269 0.000 1.182 106 A CA 2.137 53.871 52.037 -0.505 0.000 0.633 106 A CB -0.551 18.087 19.000 -0.602 0.000 0.819 106 A HN 0.653 nan 8.150 nan 0.000 0.448 107 Q N -2.055 117.486 119.800 -0.432 0.000 2.515 107 Q HA 0.003 4.341 4.340 -0.005 0.000 0.212 107 Q C 0.658 176.528 176.000 -0.215 0.000 0.970 107 Q CA 0.908 56.513 55.803 -0.330 0.000 0.941 107 Q CB -0.281 28.241 28.738 -0.361 0.000 0.998 107 Q HN 0.580 nan 8.270 nan 0.000 0.518 108 F N -0.703 119.220 119.950 -0.045 0.000 2.717 108 F HA 0.169 4.692 4.527 -0.006 0.000 0.297 108 F C 1.906 177.653 175.800 -0.088 0.000 1.113 108 F CA -0.821 57.140 58.000 -0.066 0.000 1.319 108 F CB -0.264 38.693 39.000 -0.072 0.000 1.097 108 F HN -0.113 nan 8.300 nan 0.000 0.595 109 V N 0.554 120.513 119.914 0.074 0.000 2.219 109 V HA -0.308 3.809 4.120 -0.005 0.000 0.248 109 V C 2.434 178.459 176.094 -0.115 0.000 1.053 109 V CA 1.954 64.252 62.300 -0.003 0.000 1.009 109 V CB -0.947 30.922 31.823 0.076 0.000 0.636 109 V HN 0.265 nan 8.190 nan 0.000 0.445 110 L N 1.045 122.169 121.223 -0.165 0.000 2.046 110 L HA -0.029 4.309 4.340 -0.005 0.000 0.208 110 L C -0.121 176.593 176.870 -0.260 0.000 1.077 110 L CA 2.291 56.947 54.840 -0.306 0.000 0.747 110 L CB -1.835 40.041 42.059 -0.305 0.000 0.896 110 L HN 0.260 nan 8.230 nan 0.000 0.432 111 P HA -0.118 nan 4.420 nan 0.000 0.219 111 P C 1.373 178.615 177.300 -0.097 0.000 1.146 111 P CA 1.716 64.769 63.100 -0.079 0.000 0.808 111 P CB -0.096 31.608 31.700 0.008 0.000 0.779 112 A N -1.190 121.566 122.820 -0.107 0.000 1.898 112 A HA -0.093 4.225 4.320 -0.005 0.000 0.214 112 A C 2.101 179.590 177.584 -0.159 0.000 1.183 112 A CA 1.314 53.274 52.037 -0.129 0.000 0.622 112 A CB -1.248 17.675 19.000 -0.128 0.000 0.824 112 A HN 0.085 nan 8.150 nan 0.000 0.444 113 M N -1.015 118.447 119.600 -0.231 0.000 2.296 113 M HA -0.096 4.381 4.480 -0.005 0.000 0.265 113 M C 2.314 178.495 176.300 -0.197 0.000 1.064 113 M CA 1.139 56.280 55.300 -0.265 0.000 1.109 113 M CB -0.211 32.096 32.600 -0.487 0.000 1.396 113 M HN 0.341 nan 8.290 nan 0.000 0.430 114 R N 0.103 120.451 120.500 -0.253 0.000 2.057 114 R HA -0.051 4.286 4.340 -0.005 0.000 0.229 114 R C 1.995 178.356 176.300 0.102 0.000 1.136 114 R CA 1.215 57.318 56.100 0.005 0.000 0.952 114 R CB -0.413 29.871 30.300 -0.027 0.000 0.848 114 R HN 0.381 nan 8.270 nan 0.000 0.430 115 N N 0.926 119.634 118.700 0.014 0.000 2.104 115 N HA -0.139 4.599 4.740 -0.005 0.000 0.190 115 N C 1.845 177.375 175.510 0.034 0.000 1.024 115 N CA 1.245 54.304 53.050 0.016 0.000 0.853 115 N CB -0.116 38.359 38.487 -0.020 0.000 1.008 115 N HN 0.241 nan 8.380 nan 0.000 0.424 116 I N 0.009 120.596 120.570 0.028 0.000 2.439 116 I HA -0.225 3.942 4.170 -0.005 0.000 0.251 116 I C 2.233 178.425 176.117 0.125 0.000 1.139 116 I CA 0.883 62.216 61.300 0.055 0.000 1.438 116 I CB -0.202 37.797 38.000 -0.001 0.000 1.085 116 I HN 0.156 nan 8.210 nan 0.000 0.427 117 H N 1.025 120.147 119.070 0.086 0.000 2.403 117 H HA -0.123 4.430 4.556 -0.005 0.000 0.298 117 H C 1.765 177.141 175.328 0.081 0.000 1.059 117 H CA 1.513 57.642 56.048 0.134 0.000 1.363 117 H CB -0.004 29.953 29.762 0.326 0.000 1.410 117 H HN 0.151 nan 8.280 nan 0.000 0.528 118 D N -0.114 120.281 120.400 -0.008 0.000 2.178 118 D HA -0.060 4.577 4.640 -0.005 0.000 0.202 118 D C 2.056 178.305 176.300 -0.086 0.000 0.974 118 D CA 1.144 55.094 54.000 -0.084 0.000 0.841 118 D CB -0.214 40.589 40.800 0.004 0.000 0.953 118 D HN 0.538 nan 8.370 nan 0.000 0.478 119 A N 0.952 123.750 122.820 -0.037 0.000 1.898 119 A HA -0.074 4.243 4.320 -0.005 0.000 0.214 119 A C 2.189 179.735 177.584 -0.063 0.000 1.183 119 A CA 0.481 52.501 52.037 -0.028 0.000 0.622 119 A CB -0.332 18.680 19.000 0.021 0.000 0.824 119 A HN 0.084 nan 8.150 nan 0.000 0.444 120 I N -0.199 120.333 120.570 -0.064 0.000 2.208 120 I HA -0.215 3.953 4.170 -0.005 0.000 0.245 120 I C 2.564 178.584 176.117 -0.161 0.000 1.097 120 I CA 1.538 62.782 61.300 -0.094 0.000 1.363 120 I CB -1.087 36.894 38.000 -0.031 0.000 1.051 120 I HN 0.413 nan 8.210 nan 0.000 0.413 121 R N 0.670 121.031 120.500 -0.232 0.000 2.081 121 R HA -0.143 4.194 4.340 -0.005 0.000 0.235 121 R C 2.498 178.705 176.300 -0.154 0.000 1.131 121 R CA 1.866 57.822 56.100 -0.240 0.000 0.960 121 R CB 0.027 30.123 30.300 -0.340 0.000 0.856 121 R HN 0.268 nan 8.270 nan 0.000 0.436 122 S N 0.378 116.004 115.700 -0.124 0.000 2.356 122 S HA -0.129 4.338 4.470 -0.005 0.000 0.223 122 S C 1.778 176.320 174.600 -0.097 0.000 1.032 122 S CA 1.314 59.461 58.200 -0.088 0.000 1.005 122 S CB -0.170 62.993 63.200 -0.063 0.000 0.867 122 S HN 0.535 nan 8.310 nan 0.000 0.449 123 A N 0.755 123.504 122.820 -0.118 0.000 2.255 123 A HA 0.417 4.734 4.320 -0.005 0.000 0.206 123 A C 1.392 178.842 177.584 -0.223 0.000 1.193 123 A CA 0.606 52.551 52.037 -0.154 0.000 0.794 123 A CB -1.236 17.664 19.000 -0.166 0.000 0.794 123 A HN 0.836 nan 8.150 nan 0.000 0.481 124 G N -0.370 108.324 108.800 -0.178 0.000 2.369 124 G HA2 -0.217 3.741 3.960 -0.005 0.000 0.286 124 G HA3 -0.217 3.741 3.960 -0.005 0.000 0.286 124 G C 0.271 175.026 174.900 -0.242 0.000 0.938 124 G CA 0.688 45.685 45.100 -0.172 0.000 1.271 124 G HN 0.711 nan 8.290 nan 0.000 0.488 125 L N -0.639 120.436 121.223 -0.246 0.000 3.016 125 L HA 0.150 4.487 4.340 -0.005 0.000 0.267 125 L C 2.044 178.860 176.870 -0.091 0.000 1.182 125 L CA -0.097 54.589 54.840 -0.255 0.000 0.997 125 L CB 0.302 42.108 42.059 -0.420 0.000 1.354 125 L HN 0.276 nan 8.230 nan 0.000 0.569 126 Q N 0.351 120.114 119.800 -0.060 0.000 2.376 126 Q HA -0.190 4.147 4.340 -0.005 0.000 0.211 126 Q C 0.645 176.681 176.000 0.060 0.000 0.986 126 Q CA 1.373 57.191 55.803 0.026 0.000 0.886 126 Q CB -0.334 28.417 28.738 0.021 0.000 0.927 126 Q HN 0.364 nan 8.270 nan 0.000 0.457 127 D N -1.113 119.309 120.400 0.038 0.000 2.369 127 D HA 0.041 4.679 4.640 -0.005 0.000 0.211 127 D C 0.930 177.279 176.300 0.082 0.000 1.077 127 D CA 0.220 54.256 54.000 0.060 0.000 0.842 127 D CB 0.405 41.235 40.800 0.050 0.000 0.947 127 D HN 0.314 nan 8.370 nan 0.000 0.509 128 Q N -0.509 119.343 119.800 0.087 0.000 2.288 128 Q HA 0.337 4.674 4.340 -0.005 0.000 0.256 128 Q C 0.113 176.191 176.000 0.130 0.000 0.835 128 Q CA 0.283 56.165 55.803 0.131 0.000 0.958 128 Q CB 2.026 30.897 28.738 0.221 0.000 1.125 128 Q HN 0.164 nan 8.270 nan 0.000 0.513 129 I N 1.500 122.136 120.570 0.110 0.000 2.499 129 I HA 0.358 4.525 4.170 -0.005 0.000 0.288 129 I C -0.848 175.365 176.117 0.160 0.000 1.048 129 I CA -0.925 60.453 61.300 0.131 0.000 1.062 129 I CB 1.743 39.801 38.000 0.097 0.000 1.238 129 I HN -0.257 nan 8.210 nan 0.000 0.426 130 K N 5.869 126.409 120.400 0.233 0.000 2.394 130 K HA 0.433 4.750 4.320 -0.005 0.000 0.260 130 K C -0.753 175.988 176.600 0.235 0.000 0.967 130 K CA -0.717 55.720 56.287 0.250 0.000 0.855 130 K CB 2.364 35.057 32.500 0.321 0.000 1.101 130 K HN 0.295 nan 8.250 nan 0.000 0.433 131 V N 2.278 122.308 119.914 0.193 0.000 2.521 131 V HA 0.180 4.298 4.120 -0.005 0.000 0.286 131 V C 0.769 176.939 176.094 0.126 0.000 1.034 131 V CA 0.317 62.717 62.300 0.168 0.000 1.045 131 V CB 0.919 32.879 31.823 0.227 0.000 0.974 131 V HN 0.865 nan 8.190 nan 0.000 0.480 132 S N 3.361 119.098 115.700 0.062 0.000 2.757 132 S HA 0.702 5.169 4.470 -0.005 0.000 0.285 132 S C -0.716 173.864 174.600 -0.034 0.000 1.196 132 S CA -0.152 58.051 58.200 0.005 0.000 0.856 132 S CB 2.269 65.438 63.200 -0.051 0.000 1.212 132 S HN 0.813 nan 8.310 nan 0.000 0.516 133 T N 0.375 114.896 114.554 -0.056 0.000 2.900 133 T HA 0.736 5.084 4.350 -0.005 0.000 0.303 133 T C -1.252 173.418 174.700 -0.050 0.000 1.142 133 T CA 0.026 62.095 62.100 -0.053 0.000 1.007 133 T CB 1.315 70.147 68.868 -0.061 0.000 1.156 133 T HN 1.076 nan 8.240 nan 0.000 0.490 134 A N 3.538 126.339 122.820 -0.032 0.000 2.290 134 A HA 0.811 5.129 4.320 -0.005 0.000 0.310 134 A C -0.098 177.478 177.584 -0.013 0.000 1.202 134 A CA -0.723 51.301 52.037 -0.022 0.000 0.837 134 A CB -0.128 18.873 19.000 0.002 0.000 1.139 134 A HN 0.939 nan 8.150 nan 0.000 0.509 135 I N -0.489 120.073 120.570 -0.013 0.000 2.892 135 I HA 0.806 4.973 4.170 -0.005 0.000 0.306 135 I C -0.900 175.215 176.117 -0.002 0.000 1.078 135 I CA -1.082 60.213 61.300 -0.008 0.000 1.032 135 I CB 2.426 40.425 38.000 -0.001 0.000 1.229 135 I HN 0.618 nan 8.210 nan 0.000 0.435 136 D N 3.769 124.164 120.400 -0.008 0.000 2.385 136 D HA 0.358 4.995 4.640 -0.005 0.000 0.254 136 D C 0.143 176.453 176.300 0.017 0.000 1.053 136 D CA -0.810 53.192 54.000 0.003 0.000 0.992 136 D CB 1.455 42.238 40.800 -0.028 0.000 1.145 136 D HN 0.643 nan 8.370 nan 0.000 0.523 137 L N 0.424 121.663 121.223 0.027 0.000 2.737 137 L HA 0.115 4.452 4.340 -0.005 0.000 0.236 137 L C 1.593 178.483 176.870 0.033 0.000 1.219 137 L CA 0.152 55.015 54.840 0.040 0.000 1.021 137 L CB -0.861 41.214 42.059 0.027 0.000 1.291 137 L HN 0.626 nan 8.230 nan 0.000 0.470 138 T N -3.626 110.934 114.554 0.009 0.000 2.995 138 T HA -0.035 4.312 4.350 -0.005 0.000 0.269 138 T C 1.671 176.385 174.700 0.022 0.000 1.091 138 T CA 0.505 62.602 62.100 -0.005 0.000 1.128 138 T CB -0.078 68.765 68.868 -0.041 0.000 0.891 138 T HN 0.328 nan 8.240 nan 0.000 0.492 139 L N 0.874 122.128 121.223 0.052 0.000 2.291 139 L HA 0.166 4.503 4.340 -0.005 0.000 0.214 139 L C 0.790 177.802 176.870 0.237 0.000 1.120 139 L CA 0.159 55.062 54.840 0.106 0.000 0.799 139 L CB -0.283 41.824 42.059 0.081 0.000 0.925 139 L HN 0.175 nan 8.230 nan 0.000 0.446 140 V N 0.648 120.677 119.914 0.191 0.000 2.432 140 V HA 0.170 4.288 4.120 -0.005 0.000 0.271 140 V C 1.263 177.395 176.094 0.064 0.000 1.046 140 V CA 0.307 62.686 62.300 0.132 0.000 0.945 140 V CB 1.142 32.981 31.823 0.026 0.000 0.992 140 V HN 0.290 nan 8.190 nan 0.000 0.471 141 G N 4.175 113.008 108.800 0.054 0.000 2.744 141 G HA2 0.024 3.981 3.960 -0.005 0.000 0.211 141 G HA3 0.024 3.981 3.960 -0.005 0.000 0.211 141 G C 0.420 175.328 174.900 0.013 0.000 1.146 141 G CA 0.086 45.206 45.100 0.033 0.000 0.787 141 G HN 0.640 nan 8.290 nan 0.000 0.534 142 N N -0.864 117.833 118.700 -0.005 0.000 2.369 142 N HA 0.343 5.080 4.740 -0.005 0.000 0.287 142 N C 0.218 175.717 175.510 -0.019 0.000 1.067 142 N CA -0.025 53.024 53.050 -0.002 0.000 0.888 142 N CB 1.856 40.341 38.487 -0.003 0.000 1.616 142 N HN -0.093 nan 8.380 nan 0.000 0.482 143 S N 1.425 117.134 115.700 0.015 0.000 2.733 143 S HA 0.205 4.672 4.470 -0.005 0.000 0.247 143 S C -0.514 174.117 174.600 0.052 0.000 1.043 143 S CA -0.242 57.961 58.200 0.005 0.000 1.066 143 S CB -0.100 63.096 63.200 -0.006 0.000 1.045 143 S HN 0.544 nan 8.310 nan 0.000 0.586 144 Y N 4.094 124.370 120.300 -0.040 0.000 2.338 144 Y HA 0.629 5.176 4.550 -0.005 0.000 0.333 144 Y C -2.791 173.103 175.900 -0.010 0.000 0.968 144 Y CA -2.152 55.931 58.100 -0.028 0.000 1.123 144 Y CB 1.571 40.023 38.460 -0.013 0.000 1.165 144 Y HN 0.048 nan 8.280 nan 0.000 0.452 145 P HA 0.261 nan 4.420 nan 0.000 0.274 145 P C -2.498 174.643 177.300 -0.265 0.000 1.237 145 P CA -1.456 61.217 63.100 -0.711 0.000 0.793 145 P CB 1.270 32.642 31.700 -0.547 0.000 0.977 146 P HA -0.233 nan 4.420 nan 0.000 0.218 146 P C 1.686 178.943 177.300 -0.072 0.000 1.152 146 P CA 2.174 65.166 63.100 -0.179 0.000 0.857 146 P CB -0.302 31.154 31.700 -0.407 0.000 0.787 147 S N -1.428 114.254 115.700 -0.030 0.000 2.515 147 S HA 0.032 4.499 4.470 -0.005 0.000 0.231 147 S C 1.709 176.288 174.600 -0.035 0.000 0.987 147 S CA 0.762 58.962 58.200 0.001 0.000 0.936 147 S CB -0.923 62.294 63.200 0.027 0.000 0.766 147 S HN 0.125 nan 8.310 nan 0.000 0.528 148 A N 1.058 123.838 122.820 -0.066 0.000 2.337 148 A HA 0.594 4.911 4.320 -0.005 0.000 0.227 148 A C 1.158 178.698 177.584 -0.073 0.000 1.259 148 A CA 0.000 51.999 52.037 -0.064 0.000 0.870 148 A CB -0.862 18.096 19.000 -0.071 0.000 0.927 148 A HN 0.588 nan 8.150 nan 0.000 0.497 149 G N 0.238 108.984 108.800 -0.091 0.000 2.254 149 G HA2 0.480 4.437 3.960 -0.005 0.000 0.253 149 G HA3 0.480 4.437 3.960 -0.005 0.000 0.253 149 G C -0.031 174.751 174.900 -0.197 0.000 1.246 149 G CA 0.673 45.691 45.100 -0.137 0.000 0.946 149 G HN 1.042 nan 8.290 nan 0.000 0.474 150 A N 2.523 125.219 122.820 -0.207 0.000 2.515 150 A HA 0.740 5.057 4.320 -0.005 0.000 0.298 150 A C -0.847 176.617 177.584 -0.200 0.000 1.059 150 A CA -0.785 51.117 52.037 -0.225 0.000 0.698 150 A CB 1.134 20.083 19.000 -0.084 0.000 1.289 150 A HN 0.509 nan 8.150 nan 0.000 0.404 151 F N 1.446 121.397 119.950 0.002 0.000 2.418 151 F HA 0.400 4.924 4.527 -0.004 0.000 0.341 151 F C 1.442 177.243 175.800 0.002 0.000 1.120 151 F CA 0.002 58.003 58.000 0.001 0.000 1.232 151 F CB 0.717 39.720 39.000 0.004 0.000 1.175 151 F HN 0.563 nan 8.300 nan 0.000 0.569 152 R N 1.971 122.597 120.500 0.210 0.000 2.640 152 R HA -0.062 4.276 4.340 -0.005 0.000 0.270 152 R C 0.768 177.128 176.300 0.100 0.000 1.024 152 R CA -0.143 56.021 56.100 0.106 0.000 1.085 152 R CB 0.269 30.610 30.300 0.068 0.000 0.963 152 R HN 0.603 nan 8.270 nan 0.000 0.426 153 D N 1.867 122.306 120.400 0.064 0.000 2.218 153 D HA -0.139 4.498 4.640 -0.005 0.000 0.204 153 D C 0.950 177.272 176.300 0.036 0.000 0.976 153 D CA 1.419 55.450 54.000 0.052 0.000 0.853 153 D CB -0.021 40.799 40.800 0.034 0.000 0.939 153 D HN 0.599 nan 8.370 nan 0.000 0.481 154 D N 0.044 120.458 120.400 0.024 0.000 2.363 154 D HA -0.098 4.539 4.640 -0.005 0.000 0.226 154 D C 1.549 177.850 176.300 0.001 0.000 1.020 154 D CA 0.202 54.205 54.000 0.006 0.000 0.892 154 D CB -0.205 40.591 40.800 -0.007 0.000 0.900 154 D HN 0.236 nan 8.370 nan 0.000 0.531 155 V N -3.649 116.276 119.914 0.018 0.000 3.276 155 V HA 0.378 4.495 4.120 -0.005 0.000 0.319 155 V C 1.619 177.726 176.094 0.022 0.000 1.427 155 V CA -0.523 61.791 62.300 0.022 0.000 1.102 155 V CB 0.344 32.175 31.823 0.012 0.000 1.020 155 V HN -0.134 nan 8.190 nan 0.000 0.456 156 R N 0.944 121.454 120.500 0.018 0.000 2.090 156 R HA 0.091 4.429 4.340 -0.005 0.000 0.228 156 R C 2.308 178.596 176.300 -0.021 0.000 1.110 156 R CA 1.474 57.572 56.100 -0.003 0.000 0.973 156 R CB -0.942 29.376 30.300 0.031 0.000 0.869 156 R HN 0.598 nan 8.270 nan 0.000 0.440 157 S N 0.638 116.339 115.700 0.002 0.000 2.382 157 S HA -0.167 4.300 4.470 -0.005 0.000 0.228 157 S C 1.635 176.230 174.600 -0.007 0.000 1.027 157 S CA 1.230 59.428 58.200 -0.004 0.000 0.991 157 S CB -0.312 62.891 63.200 0.005 0.000 0.823 157 S HN 0.396 nan 8.310 nan 0.000 0.469 158 Y N 1.824 122.055 120.300 -0.115 0.000 2.153 158 Y HA 0.069 4.616 4.550 -0.004 0.000 0.289 158 Y C 1.867 177.669 175.900 -0.163 0.000 1.127 158 Y CA 1.178 59.192 58.100 -0.143 0.000 1.131 158 Y CB -0.492 37.872 38.460 -0.160 0.000 0.995 158 Y HN 0.114 nan 8.280 nan 0.000 0.505 159 L N 0.180 121.208 121.223 -0.325 0.000 2.109 159 L HA -0.203 4.134 4.340 -0.005 0.000 0.207 159 L C 2.071 178.746 176.870 -0.326 0.000 1.086 159 L CA 1.029 55.592 54.840 -0.461 0.000 0.760 159 L CB -0.620 41.136 42.059 -0.506 0.000 0.910 159 L HN 0.293 nan 8.230 nan 0.000 0.437 160 N N 0.288 118.870 118.700 -0.197 0.000 2.025 160 N HA -0.159 4.578 4.740 -0.005 0.000 0.194 160 N C -0.698 174.746 175.510 -0.110 0.000 1.044 160 N CA 1.562 54.543 53.050 -0.114 0.000 0.851 160 N CB -1.737 36.715 38.487 -0.058 0.000 1.036 160 N HN 0.175 nan 8.380 nan 0.000 0.422 161 P HA -0.074 nan 4.420 nan 0.000 0.216 161 P C 1.523 178.765 177.300 -0.096 0.000 1.150 161 P CA 0.956 64.001 63.100 -0.092 0.000 0.843 161 P CB 0.014 31.646 31.700 -0.113 0.000 0.787 162 I N -1.341 119.102 120.570 -0.212 0.000 2.202 162 I HA -0.197 3.970 4.170 -0.005 0.000 0.242 162 I C 2.091 178.162 176.117 -0.077 0.000 1.091 162 I CA 1.182 62.355 61.300 -0.211 0.000 1.368 162 I CB -0.587 37.161 38.000 -0.419 0.000 1.058 162 I HN -0.110 nan 8.210 nan 0.000 0.410 163 I N 0.632 121.139 120.570 -0.106 0.000 2.226 163 I HA -0.268 3.899 4.170 -0.005 0.000 0.245 163 I C 2.641 178.760 176.117 0.002 0.000 1.100 163 I CA 1.480 62.755 61.300 -0.042 0.000 1.374 163 I CB -1.280 36.702 38.000 -0.030 0.000 1.057 163 I HN 0.291 nan 8.210 nan 0.000 0.413 164 R N 0.213 120.715 120.500 0.004 0.000 2.091 164 R HA -0.231 4.107 4.340 -0.005 0.000 0.238 164 R C 2.449 178.772 176.300 0.038 0.000 1.136 164 R CA 1.638 57.748 56.100 0.017 0.000 0.959 164 R CB -0.378 29.932 30.300 0.017 0.000 0.856 164 R HN 0.230 nan 8.270 nan 0.000 0.437 165 F N 0.998 120.890 119.950 -0.096 0.000 2.060 165 F HA -0.129 4.396 4.527 -0.003 0.000 0.295 165 F C 1.817 177.543 175.800 -0.123 0.000 1.120 165 F CA 1.474 59.407 58.000 -0.111 0.000 1.205 165 F CB -0.319 38.602 39.000 -0.131 0.000 0.986 165 F HN -0.055 nan 8.300 nan 0.000 0.470 166 L N -0.464 120.818 121.223 0.098 0.000 2.189 166 L HA -0.260 4.077 4.340 -0.005 0.000 0.214 166 L C 2.408 179.217 176.870 -0.103 0.000 1.097 166 L CA 1.239 56.066 54.840 -0.021 0.000 0.764 166 L CB -0.915 41.163 42.059 0.032 0.000 0.900 166 L HN 0.178 nan 8.230 nan 0.000 0.436 167 S N -0.466 115.185 115.700 -0.081 0.000 2.362 167 S HA -0.115 4.352 4.470 -0.005 0.000 0.221 167 S C 2.117 176.652 174.600 -0.109 0.000 1.032 167 S CA 1.350 59.509 58.200 -0.067 0.000 0.973 167 S CB -0.063 63.119 63.200 -0.030 0.000 0.849 167 S HN 0.607 nan 8.310 nan 0.000 0.465 168 S N 1.903 117.509 115.700 -0.157 0.000 2.515 168 S HA 0.045 4.512 4.470 -0.005 0.000 0.231 168 S C 1.426 175.888 174.600 -0.229 0.000 0.987 168 S CA 0.565 58.667 58.200 -0.164 0.000 0.936 168 S CB -0.731 62.380 63.200 -0.147 0.000 0.766 168 S HN 0.711 nan 8.310 nan 0.000 0.528 169 I N -2.631 117.722 120.570 -0.360 0.000 3.974 169 I HA 0.454 4.622 4.170 -0.005 0.000 0.334 169 I C 0.250 176.249 176.117 -0.197 0.000 1.437 169 I CA -0.871 60.206 61.300 -0.371 0.000 1.113 169 I CB -0.174 37.329 38.000 -0.830 0.000 1.063 169 I HN -0.058 nan 8.210 nan 0.000 0.400 170 R N 1.408 121.827 120.500 -0.135 0.000 3.251 170 R HA -0.168 4.170 4.340 -0.005 0.000 0.249 170 R C -0.115 176.171 176.300 -0.023 0.000 0.949 170 R CA 0.769 56.837 56.100 -0.054 0.000 0.645 170 R CB -1.889 28.399 30.300 -0.020 0.000 1.065 170 R HN 0.610 nan 8.270 nan 0.000 0.452 171 S N 0.371 116.043 115.700 -0.048 0.000 2.473 171 S HA 0.613 5.080 4.470 -0.005 0.000 0.307 171 S C -2.029 172.566 174.600 -0.008 0.000 1.094 171 S CA -1.667 56.533 58.200 -0.000 0.000 1.070 171 S CB 1.543 64.733 63.200 -0.017 0.000 1.019 171 S HN 0.100 nan 8.310 nan 0.000 0.480 172 P HA 0.258 nan 4.420 nan 0.000 0.277 172 P C -1.041 176.209 177.300 -0.082 0.000 1.276 172 P CA -0.655 62.419 63.100 -0.044 0.000 0.788 172 P CB 0.457 32.115 31.700 -0.070 0.000 1.114 173 L N 0.424 121.608 121.223 -0.064 0.000 2.313 173 L HA 0.410 4.747 4.340 -0.005 0.000 0.283 173 L C -1.068 175.746 176.870 -0.094 0.000 1.013 173 L CA -0.733 54.066 54.840 -0.069 0.000 0.816 173 L CB 0.615 42.656 42.059 -0.030 0.000 1.236 173 L HN 0.051 nan 8.230 nan 0.000 0.419 174 L N 5.425 126.583 121.223 -0.108 0.000 2.292 174 L HA 0.809 5.146 4.340 -0.005 0.000 0.284 174 L C 0.070 176.909 176.870 -0.051 0.000 1.065 174 L CA -0.015 54.769 54.840 -0.093 0.000 0.806 174 L CB 1.238 43.226 42.059 -0.119 0.000 1.175 174 L HN 0.796 nan 8.230 nan 0.000 0.431 175 A N 3.069 125.868 122.820 -0.034 0.000 2.374 175 A HA 0.745 5.062 4.320 -0.005 0.000 0.305 175 A C -0.849 176.730 177.584 -0.008 0.000 1.053 175 A CA -0.804 51.217 52.037 -0.027 0.000 0.726 175 A CB 0.790 19.755 19.000 -0.058 0.000 1.229 175 A HN 0.618 nan 8.150 nan 0.000 0.431 176 N N 1.749 120.452 118.700 0.004 0.000 2.434 176 N HA 0.504 5.242 4.740 -0.005 0.000 0.272 176 N C -0.933 174.576 175.510 -0.002 0.000 1.040 176 N CA 0.121 53.173 53.050 0.003 0.000 0.956 176 N CB 1.179 39.708 38.487 0.070 0.000 1.108 176 N HN 0.567 nan 8.380 nan 0.000 0.481 177 I N 2.610 123.116 120.570 -0.108 0.000 2.447 177 I HA 0.267 4.435 4.170 -0.005 0.000 0.287 177 I C -1.093 174.947 176.117 -0.128 0.000 1.023 177 I CA -0.743 60.535 61.300 -0.038 0.000 1.083 177 I CB 1.078 39.043 38.000 -0.058 0.000 1.245 177 I HN 0.317 nan 8.210 nan 0.000 0.434 178 Y N 6.742 127.167 120.300 0.208 0.000 2.376 178 Y HA 0.325 4.872 4.550 -0.005 0.000 0.326 178 Y C -1.873 174.131 175.900 0.173 0.000 0.970 178 Y CA -1.734 56.510 58.100 0.240 0.000 1.248 178 Y CB 1.336 40.038 38.460 0.404 0.000 1.117 178 Y HN 0.411 nan 8.280 nan 0.000 0.476 179 P HA -0.200 nan 4.420 nan 0.000 0.220 179 P C 1.452 178.771 177.300 0.032 0.000 1.148 179 P CA 1.199 64.388 63.100 0.149 0.000 0.803 179 P CB 0.101 31.930 31.700 0.214 0.000 0.782 180 Y N -0.156 119.932 120.300 -0.353 0.000 2.070 180 Y HA -0.268 4.279 4.550 -0.005 0.000 0.280 180 Y C 1.962 177.598 175.900 -0.440 0.000 1.148 180 Y CA 1.746 59.301 58.100 -0.907 0.000 1.125 180 Y CB -1.113 36.391 38.460 -1.593 0.000 0.975 180 Y HN -0.186 nan 8.280 nan 0.000 0.492 181 F N 0.070 119.963 119.950 -0.096 0.000 2.171 181 F HA -0.197 4.328 4.527 -0.003 0.000 0.300 181 F C 2.492 178.207 175.800 -0.142 0.000 1.090 181 F CA 1.852 59.777 58.000 -0.125 0.000 1.293 181 F CB -1.241 37.772 39.000 0.022 0.000 1.013 181 F HN 0.011 nan 8.300 nan 0.000 0.486 182 T N -0.665 113.953 114.554 0.107 0.000 2.652 182 T HA -0.285 4.062 4.350 -0.005 0.000 0.267 182 T C 1.667 176.375 174.700 0.014 0.000 1.039 182 T CA 1.824 63.960 62.100 0.059 0.000 1.153 182 T CB -0.803 68.111 68.868 0.076 0.000 0.863 182 T HN 0.333 nan 8.240 nan 0.000 0.428 183 Y N 2.168 122.401 120.300 -0.112 0.000 2.049 183 Y HA -0.135 4.412 4.550 -0.005 0.000 0.277 183 Y C 2.634 178.454 175.900 -0.133 0.000 1.143 183 Y CA 1.411 59.460 58.100 -0.084 0.000 1.115 183 Y CB -0.949 37.491 38.460 -0.033 0.000 0.975 183 Y HN 0.175 nan 8.280 nan 0.000 0.487 184 A N 0.206 122.920 122.820 -0.177 0.000 2.009 184 A HA -0.260 4.057 4.320 -0.005 0.000 0.222 184 A C 2.376 179.812 177.584 -0.247 0.000 1.175 184 A CA 2.079 53.993 52.037 -0.205 0.000 0.651 184 A CB -1.819 16.864 19.000 -0.527 0.000 0.815 184 A HN 0.706 nan 8.150 nan 0.000 0.459 185 G N -1.627 107.057 108.800 -0.195 0.000 2.430 185 G HA2 -0.043 3.914 3.960 -0.005 0.000 0.216 185 G HA3 -0.043 3.914 3.960 -0.005 0.000 0.216 185 G C 0.736 175.506 174.900 -0.216 0.000 1.146 185 G CA 0.858 45.862 45.100 -0.160 0.000 0.793 185 G HN 0.497 nan 8.290 nan 0.000 0.537 186 N N -0.195 118.348 118.700 -0.262 0.000 2.726 186 N HA 0.240 4.977 4.740 -0.005 0.000 0.253 186 N C -2.028 173.266 175.510 -0.360 0.000 1.530 186 N CA -1.564 51.334 53.050 -0.253 0.000 0.772 186 N CB 1.815 40.210 38.487 -0.154 0.000 1.220 186 N HN -0.007 nan 8.380 nan 0.000 0.508 187 P HA -0.040 nan 4.420 nan 0.000 0.231 187 P C 1.119 178.284 177.300 -0.226 0.000 1.168 187 P CA 0.467 63.227 63.100 -0.567 0.000 0.779 187 P CB 0.763 32.142 31.700 -0.535 0.000 0.844 188 R N 0.468 120.859 120.500 -0.181 0.000 2.100 188 R HA -0.040 4.297 4.340 -0.005 0.000 0.220 188 R C 1.175 177.430 176.300 -0.075 0.000 1.091 188 R CA 1.401 57.442 56.100 -0.099 0.000 0.986 188 R CB -0.180 30.061 30.300 -0.098 0.000 0.888 188 R HN -0.050 nan 8.270 nan 0.000 0.444 189 D N -0.244 120.098 120.400 -0.096 0.000 2.277 189 D HA 0.103 4.740 4.640 -0.005 0.000 0.209 189 D C 0.192 176.460 176.300 -0.054 0.000 0.970 189 D CA 0.522 54.473 54.000 -0.082 0.000 0.874 189 D CB 0.420 41.160 40.800 -0.101 0.000 0.982 189 D HN 0.073 nan 8.370 nan 0.000 0.504 190 I N 0.783 121.335 120.570 -0.030 0.000 2.566 190 I HA 0.247 4.414 4.170 -0.005 0.000 0.303 190 I C 0.592 176.835 176.117 0.211 0.000 0.983 190 I CA -0.782 60.582 61.300 0.106 0.000 1.235 190 I CB 1.394 39.493 38.000 0.166 0.000 1.386 190 I HN -0.137 nan 8.210 nan 0.000 0.494 191 S N 4.244 120.126 115.700 0.304 0.000 2.525 191 S HA 0.335 4.802 4.470 -0.005 0.000 0.290 191 S C 0.634 175.476 174.600 0.403 0.000 1.152 191 S CA -0.642 57.746 58.200 0.313 0.000 1.072 191 S CB 1.918 65.218 63.200 0.166 0.000 1.027 191 S HN 0.501 nan 8.310 nan 0.000 0.500 192 L N 3.216 124.636 121.223 0.328 0.000 2.046 192 L HA 0.188 4.525 4.340 -0.005 0.000 0.208 192 L C -1.145 175.685 176.870 -0.067 0.000 1.077 192 L CA 1.605 56.383 54.840 -0.102 0.000 0.747 192 L CB -1.593 40.374 42.059 -0.152 0.000 0.896 192 L HN 0.563 nan 8.230 nan 0.000 0.432 193 P HA -0.234 nan 4.420 nan 0.000 0.215 193 P C 1.308 178.647 177.300 0.064 0.000 1.153 193 P CA 1.376 64.488 63.100 0.021 0.000 0.853 193 P CB -0.281 31.449 31.700 0.050 0.000 0.788 194 Y N 0.949 121.234 120.300 -0.024 0.000 2.165 194 Y HA -0.201 4.346 4.550 -0.005 0.000 0.286 194 Y C 2.337 178.178 175.900 -0.099 0.000 1.155 194 Y CA 1.437 59.517 58.100 -0.033 0.000 1.164 194 Y CB -1.183 37.288 38.460 0.018 0.000 0.978 194 Y HN -0.117 nan 8.280 nan 0.000 0.513 195 A N -0.541 122.237 122.820 -0.070 0.000 2.014 195 A HA -0.018 4.299 4.320 -0.005 0.000 0.218 195 A C 2.157 179.649 177.584 -0.152 0.000 1.163 195 A CA 1.342 53.306 52.037 -0.121 0.000 0.652 195 A CB -0.827 18.227 19.000 0.090 0.000 0.808 195 A HN 0.501 nan 8.150 nan 0.000 0.449 196 L N -3.146 117.971 121.223 -0.178 0.000 2.509 196 L HA 0.194 4.531 4.340 -0.005 0.000 0.222 196 L C 0.276 177.151 176.870 0.008 0.000 1.123 196 L CA 0.218 54.976 54.840 -0.137 0.000 0.856 196 L CB -0.047 41.873 42.059 -0.232 0.000 0.985 196 L HN 0.381 nan 8.230 nan 0.000 0.456 197 F N -1.382 118.512 119.950 -0.092 0.000 2.439 197 F HA -0.238 4.286 4.527 -0.005 0.000 0.353 197 F C 1.423 177.172 175.800 -0.086 0.000 0.600 197 F CA 0.904 58.828 58.000 -0.127 0.000 1.636 197 F CB -2.194 36.663 39.000 -0.239 0.000 2.155 197 F HN 0.151 nan 8.300 nan 0.000 0.283 198 T N -3.591 111.004 114.554 0.068 0.000 3.278 198 T HA 0.366 4.713 4.350 -0.005 0.000 0.251 198 T C 0.491 175.215 174.700 0.042 0.000 1.039 198 T CA 0.498 62.617 62.100 0.032 0.000 0.935 198 T CB 0.459 69.317 68.868 -0.016 0.000 1.034 198 T HN 0.268 nan 8.240 nan 0.000 0.575 199 S N 2.953 118.697 115.700 0.073 0.000 2.452 199 S HA 0.382 4.849 4.470 -0.005 0.000 0.284 199 S C -0.882 173.755 174.600 0.062 0.000 1.171 199 S CA -1.576 56.667 58.200 0.072 0.000 1.064 199 S CB 1.221 64.487 63.200 0.110 0.000 0.967 199 S HN 0.242 nan 8.310 nan 0.000 0.484 200 P HA 0.002 nan 4.420 nan 0.000 0.218 200 P C 0.284 177.608 177.300 0.040 0.000 1.152 200 P CA 0.453 63.575 63.100 0.038 0.000 0.826 200 P CB -0.020 31.697 31.700 0.029 0.000 0.790 201 S N 0.283 116.005 115.700 0.037 0.000 2.608 201 S HA 0.454 4.921 4.470 -0.005 0.000 0.291 201 S C 0.406 175.006 174.600 0.000 0.000 1.146 201 S CA -0.864 57.355 58.200 0.032 0.000 1.043 201 S CB 1.445 64.672 63.200 0.045 0.000 1.037 201 S HN 0.088 nan 8.310 nan 0.000 0.520 202 V N 0.737 120.617 119.914 -0.056 0.000 3.032 202 V HA 0.265 4.382 4.120 -0.005 0.000 0.307 202 V C 0.683 176.665 176.094 -0.186 0.000 1.097 202 V CA -0.102 62.082 62.300 -0.193 0.000 1.191 202 V CB 0.256 31.756 31.823 -0.539 0.000 0.964 202 V HN 0.804 nan 8.190 nan 0.000 0.494 203 V N 2.355 122.144 119.914 -0.209 0.000 3.572 203 V HA 0.249 4.366 4.120 -0.005 0.000 0.260 203 V C 0.414 176.351 176.094 -0.262 0.000 1.324 203 V CA 0.464 62.612 62.300 -0.254 0.000 1.068 203 V CB 1.183 32.738 31.823 -0.447 0.000 0.837 203 V HN 0.717 nan 8.190 nan 0.000 0.450 204 V N -0.083 119.697 119.914 -0.224 0.000 2.525 204 V HA 0.425 4.542 4.120 -0.005 0.000 0.299 204 V C -1.499 174.544 176.094 -0.085 0.000 1.034 204 V CA -0.760 61.521 62.300 -0.031 0.000 0.863 204 V CB 1.875 33.796 31.823 0.164 0.000 0.999 204 V HN 0.460 nan 8.190 nan 0.000 0.423 205 W N 3.245 124.642 121.300 0.162 0.000 2.361 205 W HA 0.577 5.235 4.660 -0.005 0.000 0.309 205 W C -0.167 176.414 176.519 0.103 0.000 1.122 205 W CA -0.179 57.238 57.345 0.120 0.000 1.208 205 W CB 1.430 30.931 29.460 0.068 0.000 1.246 205 W HN 0.554 nan 8.180 nan 0.000 0.490 206 D N 3.262 123.933 120.400 0.452 0.000 2.364 206 D HA 0.379 5.016 4.640 -0.005 0.000 0.251 206 D C 0.653 177.103 176.300 0.251 0.000 1.282 206 D CA 0.613 54.778 54.000 0.275 0.000 0.927 206 D CB 0.113 41.090 40.800 0.294 0.000 1.267 206 D HN 0.579 nan 8.370 nan 0.000 0.531 207 G N 2.933 111.844 108.800 0.184 0.000 2.574 207 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.286 207 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.286 207 G C 0.559 175.547 174.900 0.147 0.000 1.212 207 G CA 0.064 45.235 45.100 0.117 0.000 0.979 207 G HN 0.474 nan 8.290 nan 0.000 0.557 208 Q N 1.580 121.444 119.800 0.107 0.000 2.344 208 Q HA 0.169 4.506 4.340 -0.005 0.000 0.212 208 Q C 0.926 177.022 176.000 0.159 0.000 0.943 208 Q CA 0.779 56.647 55.803 0.107 0.000 0.955 208 Q CB 0.028 28.798 28.738 0.054 0.000 1.000 208 Q HN 0.498 nan 8.270 nan 0.000 0.488 209 R N -0.950 119.677 120.500 0.212 0.000 2.561 209 R HA 0.656 4.993 4.340 -0.005 0.000 0.297 209 R C -0.177 176.112 176.300 -0.018 0.000 0.969 209 R CA -0.436 55.687 56.100 0.038 0.000 0.879 209 R CB 1.859 32.105 30.300 -0.091 0.000 1.178 209 R HN 0.030 nan 8.270 nan 0.000 0.445 210 G N 1.707 110.269 108.800 -0.396 0.000 2.461 210 G HA2 0.522 4.479 3.960 -0.005 0.000 0.323 210 G HA3 0.522 4.479 3.960 -0.005 0.000 0.323 210 G C -1.501 172.991 174.900 -0.680 0.000 1.229 210 G CA -0.368 44.192 45.100 -0.900 0.000 0.941 210 G HN 0.395 nan 8.290 nan 0.000 0.477 211 Y N 0.990 121.124 120.300 -0.276 0.000 2.328 211 Y HA 0.333 4.880 4.550 -0.004 0.000 0.333 211 Y C 1.250 177.197 175.900 0.079 0.000 0.958 211 Y CA -0.815 57.279 58.100 -0.010 0.000 1.167 211 Y CB 2.469 40.999 38.460 0.117 0.000 1.151 211 Y HN 0.534 nan 8.280 nan 0.000 0.470 212 K N 1.605 122.145 120.400 0.233 0.000 2.367 212 K HA 0.126 4.444 4.320 -0.005 0.000 0.194 212 K C -0.407 176.384 176.600 0.319 0.000 1.027 212 K CA 0.197 56.615 56.287 0.219 0.000 1.075 212 K CB 0.142 32.718 32.500 0.128 0.000 0.845 212 K HN 0.714 nan 8.250 nan 0.000 0.529 213 N N -0.943 117.895 118.700 0.230 0.000 2.396 213 N HA 0.070 4.808 4.740 -0.005 0.000 0.275 213 N C -0.002 175.145 175.510 -0.605 0.000 1.218 213 N CA -0.736 52.160 53.050 -0.257 0.000 0.812 213 N CB 0.935 39.248 38.487 -0.289 0.000 1.592 213 N HN -0.182 nan 8.380 nan 0.000 0.480 214 L N 0.545 121.138 121.223 -1.050 0.000 2.156 214 L HA 0.291 4.629 4.340 -0.005 0.000 0.208 214 L C 1.476 178.194 176.870 -0.252 0.000 1.095 214 L CA 1.347 55.713 54.840 -0.790 0.000 0.770 214 L CB -0.896 40.794 42.059 -0.615 0.000 0.914 214 L HN 0.762 nan 8.230 nan 0.000 0.439 215 F N 0.689 120.438 119.950 -0.335 0.000 2.065 215 F HA -0.293 4.232 4.527 -0.004 0.000 0.298 215 F C 2.186 178.012 175.800 0.042 0.000 1.112 215 F CA 2.266 60.227 58.000 -0.065 0.000 1.212 215 F CB -0.365 38.672 39.000 0.062 0.000 0.975 215 F HN 0.209 nan 8.300 nan 0.000 0.476 216 D N 0.292 120.837 120.400 0.242 0.000 2.117 216 D HA -0.145 4.493 4.640 -0.005 0.000 0.197 216 D C 2.390 178.766 176.300 0.126 0.000 0.987 216 D CA 1.435 55.610 54.000 0.292 0.000 0.829 216 D CB -0.737 40.371 40.800 0.514 0.000 0.961 216 D HN 0.393 nan 8.370 nan 0.000 0.460 217 A N 0.461 123.252 122.820 -0.048 0.000 1.883 217 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 217 A C 2.395 179.845 177.584 -0.224 0.000 1.186 217 A CA 2.314 54.128 52.037 -0.373 0.000 0.624 217 A CB -0.973 17.899 19.000 -0.214 0.000 0.822 217 A HN 0.228 nan 8.150 nan 0.000 0.444 218 T N -0.063 114.396 114.554 -0.158 0.000 2.777 218 T HA -0.103 4.244 4.350 -0.005 0.000 0.266 218 T C 1.836 176.425 174.700 -0.185 0.000 1.040 218 T CA 1.430 63.443 62.100 -0.145 0.000 1.141 218 T CB -0.334 68.460 68.868 -0.124 0.000 0.868 218 T HN 0.303 nan 8.240 nan 0.000 0.444 219 L N 1.689 122.763 121.223 -0.249 0.000 2.056 219 L HA -0.036 4.301 4.340 -0.005 0.000 0.207 219 L C 1.804 178.580 176.870 -0.156 0.000 1.078 219 L CA 1.862 56.530 54.840 -0.287 0.000 0.749 219 L CB -0.800 41.054 42.059 -0.341 0.000 0.901 219 L HN 0.060 nan 8.230 nan 0.000 0.433 220 D N -0.123 120.299 120.400 0.037 0.000 2.144 220 D HA -0.117 4.520 4.640 -0.005 0.000 0.200 220 D C 2.205 178.536 176.300 0.051 0.000 0.978 220 D CA 1.376 55.490 54.000 0.190 0.000 0.833 220 D CB -0.078 40.880 40.800 0.264 0.000 0.961 220 D HN 0.485 nan 8.370 nan 0.000 0.470 221 A N 1.033 123.816 122.820 -0.063 0.000 1.917 221 A HA -0.194 4.124 4.320 -0.005 0.000 0.219 221 A C 2.146 179.649 177.584 -0.134 0.000 1.182 221 A CA 1.164 53.142 52.037 -0.098 0.000 0.633 221 A CB -0.708 18.228 19.000 -0.107 0.000 0.819 221 A HN 0.252 nan 8.150 nan 0.000 0.448 222 L N -1.613 119.517 121.223 -0.156 0.000 2.017 222 L HA -0.117 4.221 4.340 -0.005 0.000 0.208 222 L C 2.281 179.056 176.870 -0.157 0.000 1.073 222 L CA 1.924 56.644 54.840 -0.200 0.000 0.745 222 L CB -1.128 40.795 42.059 -0.227 0.000 0.894 222 L HN 0.446 nan 8.230 nan 0.000 0.432 223 Y N 0.044 120.309 120.300 -0.059 0.000 2.165 223 Y HA -0.226 4.321 4.550 -0.004 0.000 0.286 223 Y C 2.845 178.709 175.900 -0.060 0.000 1.155 223 Y CA 1.679 59.760 58.100 -0.031 0.000 1.164 223 Y CB -1.092 37.367 38.460 -0.002 0.000 0.978 223 Y HN 0.238 nan 8.280 nan 0.000 0.513 224 S N -0.439 115.311 115.700 0.083 0.000 2.399 224 S HA -0.176 4.291 4.470 -0.005 0.000 0.231 224 S C 2.281 176.815 174.600 -0.110 0.000 1.022 224 S CA 0.889 59.087 58.200 -0.002 0.000 0.983 224 S CB -0.569 62.621 63.200 -0.017 0.000 0.803 224 S HN 0.503 nan 8.310 nan 0.000 0.480 225 A N 1.211 123.869 122.820 -0.269 0.000 1.968 225 A HA 0.123 4.440 4.320 -0.005 0.000 0.217 225 A C 2.060 179.380 177.584 -0.439 0.000 1.169 225 A CA 0.817 52.499 52.037 -0.591 0.000 0.638 225 A CB -0.514 17.750 19.000 -1.226 0.000 0.812 225 A HN 0.440 nan 8.150 nan 0.000 0.446 226 L N -0.931 120.206 121.223 -0.143 0.000 2.072 226 L HA -0.145 4.192 4.340 -0.005 0.000 0.205 226 L C 2.473 179.411 176.870 0.114 0.000 1.079 226 L CA 1.398 56.338 54.840 0.167 0.000 0.752 226 L CB -0.491 41.693 42.059 0.207 0.000 0.906 226 L HN 0.404 nan 8.230 nan 0.000 0.436 227 E N -0.084 120.154 120.200 0.064 0.000 2.209 227 E HA -0.201 4.146 4.350 -0.005 0.000 0.196 227 E C 2.137 178.759 176.600 0.035 0.000 0.993 227 E CA 0.849 57.279 56.400 0.049 0.000 0.819 227 E CB 0.056 29.776 29.700 0.034 0.000 0.745 227 E HN 0.339 nan 8.360 nan 0.000 0.477 228 R N -0.556 119.953 120.500 0.016 0.000 2.299 228 R HA 0.130 4.467 4.340 -0.005 0.000 0.197 228 R C 0.733 177.075 176.300 0.069 0.000 0.971 228 R CA 0.572 56.684 56.100 0.020 0.000 1.030 228 R CB 0.535 30.823 30.300 -0.020 0.000 0.932 228 R HN -0.040 nan 8.270 nan 0.000 0.477 229 A N 0.209 123.101 122.820 0.120 0.000 2.676 229 A HA 0.238 4.555 4.320 -0.005 0.000 0.297 229 A C 0.176 177.821 177.584 0.102 0.000 1.132 229 A CA -0.369 51.757 52.037 0.148 0.000 0.972 229 A CB 0.404 19.575 19.000 0.285 0.000 1.197 229 A HN 0.089 nan 8.150 nan 0.000 0.524 230 S N -1.350 114.394 115.700 0.073 0.000 3.635 230 S HA -0.180 4.287 4.470 -0.005 0.000 0.328 230 S C 0.979 175.614 174.600 0.058 0.000 1.135 230 S CA 1.005 59.236 58.200 0.052 0.000 0.942 230 S CB -1.528 61.693 63.200 0.036 0.000 0.930 230 S HN 1.541 nan 8.310 nan 0.000 0.512 231 G N -0.194 108.656 108.800 0.084 0.000 3.651 231 G HA2 0.472 4.429 3.960 -0.005 0.000 0.279 231 G HA3 0.472 4.429 3.960 -0.005 0.000 0.279 231 G C 0.997 175.952 174.900 0.092 0.000 1.024 231 G CA 0.487 45.643 45.100 0.093 0.000 0.813 231 G HN 0.684 nan 8.290 nan 0.000 0.518 232 G N 1.219 110.060 108.800 0.068 0.000 2.501 232 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.220 232 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.220 232 G C 1.703 176.626 174.900 0.037 0.000 1.114 232 G CA 1.483 46.613 45.100 0.051 0.000 0.757 232 G HN 0.725 nan 8.290 nan 0.000 0.559 233 S N -0.620 115.103 115.700 0.039 0.000 2.597 233 S HA 0.446 4.913 4.470 -0.005 0.000 0.224 233 S C 0.493 175.120 174.600 0.046 0.000 0.955 233 S CA -0.602 57.615 58.200 0.028 0.000 0.933 233 S CB -0.035 63.175 63.200 0.016 0.000 0.788 233 S HN 0.114 nan 8.310 nan 0.000 0.488 234 L N 1.988 123.259 121.223 0.080 0.000 2.309 234 L HA 0.534 4.871 4.340 -0.005 0.000 0.282 234 L C 0.157 177.136 176.870 0.182 0.000 1.036 234 L CA -0.462 54.441 54.840 0.106 0.000 0.806 234 L CB 1.614 43.736 42.059 0.104 0.000 1.220 234 L HN 0.377 nan 8.230 nan 0.000 0.429 235 E N 2.397 122.689 120.200 0.155 0.000 2.216 235 E HA 0.425 4.772 4.350 -0.005 0.000 0.279 235 E C -1.465 175.239 176.600 0.173 0.000 0.997 235 E CA -0.675 55.854 56.400 0.216 0.000 0.817 235 E CB 1.954 31.737 29.700 0.139 0.000 1.096 235 E HN 0.301 nan 8.360 nan 0.000 0.393 236 V N 4.779 124.817 119.914 0.207 0.000 2.394 236 V HA 0.240 4.358 4.120 -0.005 0.000 0.282 236 V C -0.287 175.829 176.094 0.037 0.000 1.031 236 V CA -0.754 61.541 62.300 -0.009 0.000 0.881 236 V CB 1.542 33.169 31.823 -0.326 0.000 0.982 236 V HN 0.534 nan 8.190 nan 0.000 0.451 237 V N 5.744 125.662 119.914 0.006 0.000 2.347 237 V HA 0.266 4.383 4.120 -0.005 0.000 0.280 237 V C 0.120 176.267 176.094 0.088 0.000 1.021 237 V CA -0.617 61.726 62.300 0.072 0.000 0.847 237 V CB 1.828 33.656 31.823 0.007 0.000 0.990 237 V HN 0.631 nan 8.190 nan 0.000 0.444 238 V N 5.412 125.420 119.914 0.158 0.000 2.364 238 V HA 0.037 4.154 4.120 -0.005 0.000 0.252 238 V C 1.470 177.720 176.094 0.261 0.000 1.075 238 V CA 0.635 63.034 62.300 0.165 0.000 1.033 238 V CB 0.566 32.539 31.823 0.251 0.000 1.116 238 V HN 1.097 nan 8.190 nan 0.000 0.488 239 S N 2.620 118.417 115.700 0.162 0.000 2.660 239 S HA 0.197 4.664 4.470 -0.005 0.000 0.223 239 S C 0.369 175.057 174.600 0.147 0.000 0.963 239 S CA -0.090 58.187 58.200 0.129 0.000 0.932 239 S CB -0.087 63.104 63.200 -0.016 0.000 0.775 239 S HN 0.804 nan 8.310 nan 0.000 0.531 240 E N -0.349 119.933 120.200 0.137 0.000 2.537 240 E HA 0.472 4.820 4.350 -0.005 0.000 0.301 240 E C -1.875 174.622 176.600 -0.170 0.000 0.990 240 E CA -0.271 56.162 56.400 0.054 0.000 0.828 240 E CB 1.971 31.646 29.700 -0.041 0.000 1.243 240 E HN 0.121 nan 8.360 nan 0.000 0.414 241 S N 0.981 116.625 115.700 -0.094 0.000 2.579 241 S HA 0.806 5.273 4.470 -0.005 0.000 0.290 241 S C -1.173 173.584 174.600 0.261 0.000 1.123 241 S CA 0.110 58.193 58.200 -0.194 0.000 0.894 241 S CB 1.592 64.892 63.200 0.167 0.000 1.095 241 S HN 0.780 nan 8.310 nan 0.000 0.450 242 G N 2.217 111.270 108.800 0.422 0.000 2.441 242 G HA2 0.520 4.478 3.960 -0.005 0.000 0.294 242 G HA3 0.520 4.478 3.960 -0.005 0.000 0.294 242 G C -2.540 172.779 174.900 0.698 0.000 1.393 242 G CA -0.482 45.053 45.100 0.724 0.000 0.796 242 G HN 0.602 nan 8.290 nan 0.000 0.494 243 W N 2.199 123.677 121.300 0.297 0.000 2.830 243 W HA 0.519 5.177 4.660 -0.004 0.000 0.335 243 W C -2.584 173.654 176.519 -0.469 0.000 1.043 243 W CA -2.187 55.041 57.345 -0.194 0.000 1.239 243 W CB 2.351 31.613 29.460 -0.329 0.000 1.378 243 W HN 0.488 nan 8.180 nan 0.000 0.456 244 P HA -0.007 nan 4.420 nan 0.000 0.268 244 P C 0.687 177.840 177.300 -0.245 0.000 1.204 244 P CA 0.468 62.956 63.100 -1.021 0.000 0.768 244 P CB 1.230 32.127 31.700 -1.338 0.000 0.842 245 S N 2.226 117.892 115.700 -0.056 0.000 2.489 245 S HA 0.327 4.794 4.470 -0.005 0.000 0.228 245 S C 0.829 175.423 174.600 -0.010 0.000 0.995 245 S CA 0.461 58.728 58.200 0.113 0.000 0.934 245 S CB -0.239 63.099 63.200 0.229 0.000 0.771 245 S HN 0.820 nan 8.310 nan 0.000 0.522 246 A N -1.033 121.689 122.820 -0.164 0.000 2.438 246 A HA 0.657 4.975 4.320 -0.005 0.000 0.301 246 A C 0.639 178.128 177.584 -0.157 0.000 1.101 246 A CA -0.186 51.701 52.037 -0.250 0.000 0.621 246 A CB -0.375 18.338 19.000 -0.478 0.000 1.350 246 A HN 1.411 nan 8.150 nan 0.000 0.496 247 G N -1.973 106.784 108.800 -0.072 0.000 2.157 247 G HA2 0.473 4.430 3.960 -0.005 0.000 0.248 247 G HA3 0.473 4.430 3.960 -0.005 0.000 0.248 247 G C 0.593 175.575 174.900 0.136 0.000 0.979 247 G CA 1.213 46.377 45.100 0.106 0.000 0.650 247 G HN 2.797 nan 8.290 nan 0.000 0.529 248 A N -1.583 121.315 122.820 0.130 0.000 2.522 248 A HA 0.655 4.972 4.320 -0.005 0.000 0.291 248 A C -0.455 177.279 177.584 0.248 0.000 1.039 248 A CA -0.064 52.096 52.037 0.206 0.000 0.643 248 A CB 0.044 19.198 19.000 0.256 0.000 1.310 248 A HN 1.650 nan 8.150 nan 0.000 0.436 249 F N 1.711 121.745 119.950 0.140 0.000 2.612 249 F HA 0.330 4.855 4.527 -0.004 0.000 0.389 249 F C 1.346 177.285 175.800 0.231 0.000 1.055 249 F CA 1.859 59.944 58.000 0.142 0.000 1.232 249 F CB 0.382 39.429 39.000 0.078 0.000 1.044 249 F HN 2.274 nan 8.300 nan 0.000 0.560 250 A N 3.353 125.847 122.820 -0.544 0.000 3.132 250 A HA -0.196 4.121 4.320 -0.005 0.000 0.266 250 A C 0.719 178.493 177.584 0.317 0.000 1.216 250 A CA 0.955 52.872 52.037 -0.200 0.000 0.985 250 A CB -2.469 16.495 19.000 -0.059 0.000 1.102 250 A HN 2.000 nan 8.150 nan 0.000 0.833 251 A N 0.777 123.739 122.820 0.236 0.000 2.666 251 A HA 0.598 4.915 4.320 -0.005 0.000 0.312 251 A C 0.651 178.301 177.584 0.109 0.000 1.471 251 A CA 1.016 53.141 52.037 0.147 0.000 1.134 251 A CB -0.644 18.335 19.000 -0.034 0.000 1.129 251 A HN 1.904 nan 8.150 nan 0.000 0.539 252 T N -2.042 112.614 114.554 0.170 0.000 2.864 252 T HA 0.525 4.872 4.350 -0.005 0.000 0.289 252 T C 0.597 175.399 174.700 0.170 0.000 1.082 252 T CA -0.433 61.739 62.100 0.121 0.000 1.009 252 T CB 0.661 69.572 68.868 0.072 0.000 1.234 252 T HN 0.316 nan 8.240 nan 0.000 0.526 253 F N 1.185 121.172 119.950 0.061 0.000 2.113 253 F HA 0.019 4.543 4.527 -0.005 0.000 0.297 253 F C 1.845 177.708 175.800 0.105 0.000 1.103 253 F CA 1.842 59.932 58.000 0.150 0.000 1.248 253 F CB -0.461 38.609 39.000 0.116 0.000 0.999 253 F HN 0.623 nan 8.300 nan 0.000 0.475 254 D N 0.231 120.669 120.400 0.064 0.000 2.092 254 D HA -0.197 4.440 4.640 -0.005 0.000 0.193 254 D C 1.961 178.077 176.300 -0.307 0.000 0.994 254 D CA 1.456 55.384 54.000 -0.119 0.000 0.828 254 D CB -0.698 40.083 40.800 -0.031 0.000 0.963 254 D HN 0.261 nan 8.370 nan 0.000 0.450 255 N N 0.543 119.041 118.700 -0.335 0.000 2.069 255 N HA -0.119 4.618 4.740 -0.005 0.000 0.191 255 N C 1.976 176.965 175.510 -0.869 0.000 1.031 255 N CA 1.424 54.076 53.050 -0.663 0.000 0.852 255 N CB -0.846 37.208 38.487 -0.721 0.000 1.018 255 N HN 0.268 nan 8.380 nan 0.000 0.423 256 G N 0.747 109.161 108.800 -0.644 0.000 2.442 256 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.219 256 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.219 256 G C 1.696 175.909 174.900 -1.146 0.000 1.141 256 G CA 0.729 45.427 45.100 -0.669 0.000 0.763 256 G HN 0.316 nan 8.290 nan 0.000 0.554 257 R N -0.526 119.332 120.500 -1.069 0.000 2.080 257 R HA -0.000 4.337 4.340 -0.005 0.000 0.222 257 R C 2.704 178.678 176.300 -0.544 0.000 1.107 257 R CA 1.484 57.047 56.100 -0.895 0.000 0.980 257 R CB -0.360 29.611 30.300 -0.549 0.000 0.879 257 R HN 0.299 nan 8.270 nan 0.000 0.439 258 T N 0.243 114.525 114.554 -0.453 0.000 2.652 258 T HA -0.220 4.127 4.350 -0.005 0.000 0.267 258 T C 1.405 175.920 174.700 -0.308 0.000 1.039 258 T CA 1.729 63.627 62.100 -0.337 0.000 1.153 258 T CB -0.516 68.167 68.868 -0.308 0.000 0.863 258 T HN 0.352 nan 8.240 nan 0.000 0.428 259 Y N 1.518 121.535 120.300 -0.471 0.000 2.114 259 Y HA -0.021 4.526 4.550 -0.004 0.000 0.284 259 Y C 2.052 177.826 175.900 -0.209 0.000 1.143 259 Y CA 1.209 59.142 58.100 -0.279 0.000 1.135 259 Y CB -0.424 37.823 38.460 -0.354 0.000 0.980 259 Y HN 0.096 nan 8.280 nan 0.000 0.499 260 L N -0.786 120.304 121.223 -0.221 0.000 2.362 260 L HA -0.183 4.154 4.340 -0.005 0.000 0.219 260 L C 2.330 178.963 176.870 -0.395 0.000 1.134 260 L CA 1.042 55.719 54.840 -0.272 0.000 0.807 260 L CB -0.469 41.431 42.059 -0.265 0.000 0.927 260 L HN 0.207 nan 8.230 nan 0.000 0.447 261 S N -0.161 115.290 115.700 -0.415 0.000 2.336 261 S HA -0.068 4.400 4.470 -0.005 0.000 0.216 261 S C 1.684 176.032 174.600 -0.420 0.000 1.032 261 S CA 0.859 58.828 58.200 -0.385 0.000 0.973 261 S CB -0.153 62.851 63.200 -0.327 0.000 0.888 261 S HN 0.464 nan 8.310 nan 0.000 0.455 262 N N 1.810 120.228 118.700 -0.470 0.000 2.166 262 N HA -0.059 4.678 4.740 -0.005 0.000 0.186 262 N C 1.642 176.612 175.510 -0.900 0.000 1.019 262 N CA 0.642 53.328 53.050 -0.607 0.000 0.856 262 N CB -0.641 37.504 38.487 -0.570 0.000 0.993 262 N HN 0.221 nan 8.380 nan 0.000 0.426 263 L N 1.428 122.052 121.223 -0.999 0.000 2.083 263 L HA 0.003 4.340 4.340 -0.005 0.000 0.209 263 L C 1.916 178.450 176.870 -0.560 0.000 1.083 263 L CA 1.223 55.476 54.840 -0.979 0.000 0.752 263 L CB -0.379 41.154 42.059 -0.878 0.000 0.899 263 L HN 0.081 nan 8.230 nan 0.000 0.433 264 I N -1.205 119.106 120.570 -0.432 0.000 2.394 264 I HA -0.216 3.951 4.170 -0.005 0.000 0.251 264 I C 2.357 178.319 176.117 -0.258 0.000 1.136 264 I CA 0.581 61.704 61.300 -0.295 0.000 1.425 264 I CB -0.408 37.413 38.000 -0.298 0.000 1.079 264 I HN 0.368 nan 8.210 nan 0.000 0.425 265 Q N 0.041 119.661 119.800 -0.299 0.000 2.033 265 Q HA -0.209 4.129 4.340 -0.005 0.000 0.196 265 Q C 2.175 178.045 176.000 -0.217 0.000 0.970 265 Q CA 1.630 57.292 55.803 -0.235 0.000 0.828 265 Q CB -0.546 28.049 28.738 -0.238 0.000 0.895 265 Q HN 0.520 nan 8.270 nan 0.000 0.440 266 H N 0.922 119.744 119.070 -0.413 0.000 2.289 266 H HA -0.133 4.420 4.556 -0.005 0.000 0.294 266 H C 1.784 176.992 175.328 -0.200 0.000 1.095 266 H CA 2.464 58.292 56.048 -0.366 0.000 1.256 266 H CB -0.193 29.175 29.762 -0.656 0.000 1.359 266 H HN 0.111 nan 8.280 nan 0.000 0.487 267 V N -0.818 119.004 119.914 -0.153 0.000 3.244 267 V HA -0.172 3.946 4.120 -0.005 0.000 0.273 267 V C 1.728 177.771 176.094 -0.085 0.000 1.180 267 V CA 1.857 64.117 62.300 -0.067 0.000 1.182 267 V CB -0.658 31.151 31.823 -0.024 0.000 0.796 267 V HN 0.344 nan 8.190 nan 0.000 0.543 268 K N -0.083 120.236 120.400 -0.134 0.000 2.305 268 K HA 0.165 4.482 4.320 -0.005 0.000 0.199 268 K C 1.254 177.792 176.600 -0.102 0.000 1.047 268 K CA 0.380 56.608 56.287 -0.099 0.000 0.976 268 K CB 0.166 32.605 32.500 -0.102 0.000 0.765 268 K HN 0.560 nan 8.250 nan 0.000 0.474 269 R N -0.696 119.702 120.500 -0.171 0.000 2.843 269 R HA 0.378 4.715 4.340 -0.005 0.000 0.232 269 R C 0.414 176.630 176.300 -0.140 0.000 1.305 269 R CA -0.657 55.346 56.100 -0.161 0.000 1.096 269 R CB 1.121 31.294 30.300 -0.212 0.000 1.455 269 R HN 0.050 nan 8.270 nan 0.000 0.520 270 G N -0.479 108.271 108.800 -0.084 0.000 2.990 270 G HA2 0.388 4.345 3.960 -0.005 0.000 0.208 270 G HA3 0.388 4.345 3.960 -0.005 0.000 0.208 270 G C -0.748 174.190 174.900 0.063 0.000 1.334 270 G CA -0.383 44.722 45.100 0.009 0.000 1.024 270 G HN 0.549 nan 8.290 nan 0.000 0.574 271 T N -1.950 112.688 114.554 0.140 0.000 2.945 271 T HA 0.536 4.883 4.350 -0.005 0.000 0.286 271 T C -1.896 172.869 174.700 0.107 0.000 1.025 271 T CA -1.470 60.756 62.100 0.209 0.000 1.039 271 T CB 2.368 71.422 68.868 0.310 0.000 1.068 271 T HN 0.097 nan 8.240 nan 0.000 0.497 272 P HA -0.199 nan 4.420 nan 0.000 0.218 272 P C 1.423 178.724 177.300 0.001 0.000 1.165 272 P CA 1.641 64.718 63.100 -0.039 0.000 0.922 272 P CB 0.038 31.588 31.700 -0.249 0.000 0.794 273 K N -1.231 119.201 120.400 0.054 0.000 2.211 273 K HA -0.112 4.205 4.320 -0.005 0.000 0.204 273 K C 0.629 177.187 176.600 -0.071 0.000 1.047 273 K CA 1.053 57.347 56.287 0.012 0.000 0.935 273 K CB -0.111 32.417 32.500 0.048 0.000 0.728 273 K HN 0.206 nan 8.250 nan 0.000 0.452 274 R N 0.134 120.589 120.500 -0.075 0.000 2.644 274 R HA 0.121 4.458 4.340 -0.005 0.000 0.271 274 R C -2.345 173.932 176.300 -0.038 0.000 1.687 274 R CA -0.948 55.081 56.100 -0.119 0.000 1.655 274 R CB 1.156 31.284 30.300 -0.287 0.000 1.285 274 R HN 0.037 nan 8.270 nan 0.000 0.643 275 P HA -0.090 nan 4.420 nan 0.000 0.231 275 P C 0.418 177.703 177.300 -0.024 0.000 1.168 275 P CA 0.787 63.877 63.100 -0.017 0.000 0.779 275 P CB 0.509 32.198 31.700 -0.018 0.000 0.844 276 K N 0.381 120.766 120.400 -0.026 0.000 1.967 276 K HA -0.031 4.286 4.320 -0.005 0.000 0.212 276 K C 1.448 178.038 176.600 -0.016 0.000 1.044 276 K CA 0.919 57.193 56.287 -0.021 0.000 0.942 276 K CB -0.311 32.177 32.500 -0.021 0.000 0.726 276 K HN 0.124 nan 8.250 nan 0.000 0.440 277 R N 0.809 121.305 120.500 -0.007 0.000 2.637 277 R HA 0.294 4.631 4.340 -0.005 0.000 0.269 277 R C -0.266 176.043 176.300 0.016 0.000 1.089 277 R CA -0.466 55.639 56.100 0.009 0.000 1.177 277 R CB 0.642 30.957 30.300 0.025 0.000 1.091 277 R HN 0.230 nan 8.270 nan 0.000 0.540 278 A N 2.454 125.286 122.820 0.020 0.000 2.340 278 A HA 0.302 4.619 4.320 -0.005 0.000 0.268 278 A C 0.043 177.667 177.584 0.068 0.000 1.100 278 A CA -0.572 51.476 52.037 0.019 0.000 0.803 278 A CB 0.365 19.367 19.000 0.004 0.000 1.043 278 A HN 0.473 nan 8.150 nan 0.000 0.488 279 I N 2.026 122.653 120.570 0.095 0.000 2.322 279 I HA 0.129 4.296 4.170 -0.005 0.000 0.292 279 I C 0.788 176.984 176.117 0.131 0.000 1.060 279 I CA 0.153 61.550 61.300 0.162 0.000 1.309 279 I CB -0.078 38.086 38.000 0.273 0.000 1.415 279 I HN 0.759 nan 8.210 nan 0.000 0.492 280 E N 5.330 125.610 120.200 0.134 0.000 2.341 280 E HA 0.097 4.444 4.350 -0.005 0.000 0.256 280 E C -0.548 176.124 176.600 0.120 0.000 1.125 280 E CA 0.303 56.767 56.400 0.107 0.000 0.939 280 E CB 0.525 30.339 29.700 0.189 0.000 0.991 280 E HN 0.566 nan 8.360 nan 0.000 0.458 281 T N 3.381 117.936 114.554 0.000 0.000 2.940 281 T HA 0.450 4.797 4.350 -0.005 0.000 0.288 281 T C -1.196 173.420 174.700 -0.141 0.000 1.045 281 T CA -0.434 61.712 62.100 0.078 0.000 1.018 281 T CB 0.694 69.630 68.868 0.114 0.000 1.151 281 T HN 0.293 nan 8.240 nan 0.000 0.529 282 Y N 0.897 121.309 120.300 0.188 0.000 2.317 282 Y HA 0.390 4.937 4.550 -0.004 0.000 0.329 282 Y C 0.016 176.065 175.900 0.250 0.000 1.101 282 Y CA -0.829 57.399 58.100 0.213 0.000 1.228 282 Y CB 0.654 39.240 38.460 0.209 0.000 1.123 282 Y HN 0.394 nan 8.280 nan 0.000 0.457 283 L N 3.246 124.678 121.223 0.348 0.000 2.492 283 L HA 0.084 4.422 4.340 -0.005 0.000 0.280 283 L C -0.492 176.673 176.870 0.491 0.000 1.240 283 L CA 0.470 55.529 54.840 0.364 0.000 0.831 283 L CB 0.400 42.643 42.059 0.306 0.000 1.100 283 L HN 0.614 nan 8.230 nan 0.000 0.505 284 F N 1.669 121.809 119.950 0.317 0.000 2.730 284 F HA 0.659 5.183 4.527 -0.004 0.000 0.335 284 F C -0.519 175.523 175.800 0.403 0.000 1.212 284 F CA -0.270 57.927 58.000 0.329 0.000 1.016 284 F CB 1.045 40.222 39.000 0.295 0.000 1.290 284 F HN 0.506 nan 8.300 nan 0.000 0.495 285 A N 5.313 128.054 122.820 -0.132 0.000 2.535 285 A HA 0.592 4.910 4.320 -0.005 0.000 0.296 285 A C 0.324 177.906 177.584 -0.002 0.000 1.248 285 A CA -0.419 51.521 52.037 -0.163 0.000 0.686 285 A CB 1.047 19.702 19.000 -0.575 0.000 1.315 285 A HN 0.870 nan 8.150 nan 0.000 0.460 286 M N -0.249 119.339 119.600 -0.021 0.000 2.115 286 M HA 0.108 4.585 4.480 -0.005 0.000 0.258 286 M C -0.372 175.706 176.300 -0.369 0.000 1.071 286 M CA 2.124 57.270 55.300 -0.258 0.000 1.100 286 M CB -0.628 31.695 32.600 -0.460 0.000 1.292 286 M HN 0.520 nan 8.290 nan 0.000 0.415 287 F N -0.405 119.644 119.950 0.165 0.000 2.618 287 F HA 0.382 4.906 4.527 -0.005 0.000 0.332 287 F C 0.153 176.011 175.800 0.096 0.000 1.061 287 F CA -1.734 56.356 58.000 0.150 0.000 0.974 287 F CB 0.347 39.440 39.000 0.155 0.000 1.310 287 F HN -0.121 nan 8.300 nan 0.000 0.491 288 D N 0.809 121.404 120.400 0.326 0.000 2.372 288 D HA 0.150 4.787 4.640 -0.005 0.000 0.243 288 D C -0.662 175.737 176.300 0.165 0.000 1.121 288 D CA 0.247 54.363 54.000 0.192 0.000 0.898 288 D CB 0.807 41.710 40.800 0.171 0.000 1.202 288 D HN 0.520 nan 8.370 nan 0.000 0.428 289 E N 0.957 121.221 120.200 0.106 0.000 2.346 289 E HA 0.064 4.411 4.350 -0.005 0.000 0.239 289 E C 0.246 176.873 176.600 0.045 0.000 0.943 289 E CA -0.432 56.020 56.400 0.088 0.000 0.751 289 E CB 0.484 30.239 29.700 0.093 0.000 1.241 289 E HN 0.301 nan 8.360 nan 0.000 0.423 290 N N 1.865 120.582 118.700 0.029 0.000 2.571 290 N HA -0.120 4.617 4.740 -0.005 0.000 0.189 290 N C 0.694 176.215 175.510 0.018 0.000 1.154 290 N CA 0.470 53.522 53.050 0.003 0.000 0.907 290 N CB 0.150 38.641 38.487 0.007 0.000 0.977 290 N HN 0.185 nan 8.380 nan 0.000 0.449 291 K N -0.446 119.972 120.400 0.030 0.000 2.374 291 K HA 0.149 4.466 4.320 -0.005 0.000 0.196 291 K C -0.072 176.547 176.600 0.032 0.000 1.023 291 K CA 0.077 56.382 56.287 0.029 0.000 1.103 291 K CB 0.383 32.901 32.500 0.029 0.000 0.848 291 K HN 0.226 nan 8.250 nan 0.000 0.528 292 K N 0.840 121.264 120.400 0.039 0.000 2.106 292 K HA 0.261 4.578 4.320 -0.005 0.000 0.246 292 K C -0.115 176.516 176.600 0.051 0.000 0.987 292 K CA -0.633 55.683 56.287 0.048 0.000 0.904 292 K CB 1.096 33.639 32.500 0.072 0.000 1.071 292 K HN -0.182 nan 8.250 nan 0.000 0.453 293 Q N 1.271 121.102 119.800 0.052 0.000 2.389 293 Q HA 0.382 4.720 4.340 -0.005 0.000 0.277 293 Q C -2.262 173.774 176.000 0.061 0.000 1.082 293 Q CA -1.833 54.004 55.803 0.056 0.000 0.810 293 Q CB 1.609 30.372 28.738 0.041 0.000 1.374 293 Q HN 0.551 nan 8.270 nan 0.000 0.422 294 P HA 0.077 nan 4.420 nan 0.000 0.293 294 P C 0.567 177.937 177.300 0.117 0.000 1.298 294 P CA -0.141 63.015 63.100 0.093 0.000 0.757 294 P CB 1.013 32.774 31.700 0.102 0.000 1.262 295 E N -0.196 120.079 120.200 0.124 0.000 2.021 295 E HA -0.185 4.162 4.350 -0.005 0.000 0.200 295 E C 1.844 178.564 176.600 0.201 0.000 1.015 295 E CA 1.679 58.168 56.400 0.148 0.000 0.824 295 E CB -1.286 28.515 29.700 0.169 0.000 0.762 295 E HN 0.129 nan 8.360 nan 0.000 0.454 296 V N 0.607 120.660 119.914 0.231 0.000 2.428 296 V HA -0.301 3.817 4.120 -0.005 0.000 0.255 296 V C 1.894 178.140 176.094 0.255 0.000 1.080 296 V CA 2.543 64.983 62.300 0.233 0.000 1.083 296 V CB -0.462 31.493 31.823 0.220 0.000 0.665 296 V HN 0.330 nan 8.190 nan 0.000 0.461 297 E N -0.316 120.064 120.200 0.300 0.000 2.478 297 E HA -0.085 4.263 4.350 -0.005 0.000 0.198 297 E C 1.879 178.650 176.600 0.285 0.000 1.046 297 E CA 0.669 57.307 56.400 0.397 0.000 0.870 297 E CB -0.065 29.785 29.700 0.251 0.000 0.818 297 E HN 0.609 nan 8.360 nan 0.000 0.527 298 K N -0.684 119.762 120.400 0.077 0.000 2.374 298 K HA 0.096 4.413 4.320 -0.005 0.000 0.196 298 K C 0.155 176.538 176.600 -0.362 0.000 1.023 298 K CA 0.119 56.318 56.287 -0.146 0.000 1.103 298 K CB 0.477 32.790 32.500 -0.311 0.000 0.848 298 K HN 0.187 nan 8.250 nan 0.000 0.528 299 H N -1.169 117.959 119.070 0.098 0.000 2.510 299 H HA 0.132 4.685 4.556 -0.005 0.000 0.266 299 H C 0.288 175.567 175.328 -0.082 0.000 1.146 299 H CA -0.172 55.881 56.048 0.007 0.000 0.993 299 H CB 0.221 29.959 29.762 -0.040 0.000 1.727 299 H HN 0.083 nan 8.280 nan 0.000 0.590 300 F N 1.024 121.054 119.950 0.133 0.000 2.743 300 F HA 0.178 4.702 4.527 -0.005 0.000 0.297 300 F C 2.034 177.857 175.800 0.039 0.000 1.131 300 F CA 0.009 58.071 58.000 0.103 0.000 1.426 300 F CB 0.266 39.317 39.000 0.086 0.000 1.116 300 F HN 0.130 nan 8.300 nan 0.000 0.583 301 G N -0.007 108.894 108.800 0.168 0.000 2.630 301 G HA2 0.189 4.146 3.960 -0.005 0.000 0.236 301 G HA3 0.189 4.146 3.960 -0.005 0.000 0.236 301 G C 0.501 175.441 174.900 0.066 0.000 1.248 301 G CA -0.270 44.898 45.100 0.113 0.000 0.844 301 G HN 0.104 nan 8.290 nan 0.000 0.588 302 L N -0.118 121.123 121.223 0.030 0.000 2.470 302 L HA 0.403 4.740 4.340 -0.005 0.000 0.219 302 L C 0.415 177.024 176.870 -0.434 0.000 1.071 302 L CA 0.454 55.210 54.840 -0.140 0.000 0.850 302 L CB -0.263 41.760 42.059 -0.059 0.000 1.040 302 L HN 0.413 nan 8.230 nan 0.000 0.475 303 F N -1.454 118.382 119.950 -0.190 0.000 2.443 303 F HA 0.441 4.965 4.527 -0.005 0.000 0.335 303 F C 0.277 176.178 175.800 0.167 0.000 1.104 303 F CA -1.017 56.951 58.000 -0.053 0.000 1.013 303 F CB 0.939 39.939 39.000 0.000 0.000 1.136 303 F HN -0.289 nan 8.300 nan 0.000 0.470 304 F N 3.285 123.486 119.950 0.418 0.000 2.440 304 F HA 0.230 4.754 4.527 -0.005 0.000 0.323 304 F C -1.191 174.801 175.800 0.320 0.000 1.192 304 F CA -1.863 56.333 58.000 0.326 0.000 1.252 304 F CB 0.020 39.181 39.000 0.268 0.000 1.214 304 F HN 0.335 nan 8.300 nan 0.000 0.578 305 P HA -0.167 nan 4.420 nan 0.000 0.222 305 P C 0.265 177.612 177.300 0.079 0.000 1.142 305 P CA 1.355 64.513 63.100 0.096 0.000 0.788 305 P CB -0.090 31.654 31.700 0.073 0.000 0.767 306 N N -1.320 117.512 118.700 0.220 0.000 2.314 306 N HA 0.037 4.774 4.740 -0.005 0.000 0.200 306 N C 0.288 175.969 175.510 0.285 0.000 1.135 306 N CA -0.147 53.017 53.050 0.190 0.000 0.835 306 N CB -0.535 38.049 38.487 0.161 0.000 0.989 306 N HN -0.086 nan 8.380 nan 0.000 0.478 307 K N -1.957 118.664 120.400 0.368 0.000 3.500 307 K HA -0.182 4.135 4.320 -0.005 0.000 0.313 307 K C -1.027 175.911 176.600 0.565 0.000 1.338 307 K CA 0.838 57.395 56.287 0.450 0.000 0.963 307 K CB -1.355 31.304 32.500 0.266 0.000 1.267 307 K HN 0.544 nan 8.250 nan 0.000 0.448 308 W N 3.657 125.191 121.300 0.389 0.000 2.335 308 W HA 0.194 4.851 4.660 -0.005 0.000 0.307 308 W C -0.003 176.687 176.519 0.286 0.000 1.117 308 W CA -0.372 57.169 57.345 0.326 0.000 1.228 308 W CB 0.510 30.134 29.460 0.272 0.000 1.240 308 W HN 0.031 nan 8.180 nan 0.000 0.468 309 Q N 4.655 124.150 119.800 -0.508 0.000 2.333 309 Q HA -0.128 4.209 4.340 -0.005 0.000 0.299 309 Q C 1.072 176.756 176.000 -0.526 0.000 1.067 309 Q CA 0.802 56.187 55.803 -0.697 0.000 0.943 309 Q CB 1.166 29.421 28.738 -0.805 0.000 1.233 309 Q HN 0.527 nan 8.270 nan 0.000 0.401 310 K N 1.396 121.383 120.400 -0.688 0.000 2.098 310 K HA -0.088 4.229 4.320 -0.005 0.000 0.203 310 K C 0.975 177.295 176.600 -0.468 0.000 1.051 310 K CA 1.197 57.062 56.287 -0.703 0.000 0.957 310 K CB 0.222 31.932 32.500 -1.317 0.000 0.738 310 K HN 0.503 nan 8.250 nan 0.000 0.447 311 Y N 0.257 120.393 120.300 -0.274 0.000 2.458 311 Y HA 0.158 4.705 4.550 -0.005 0.000 0.256 311 Y C -0.031 175.695 175.900 -0.290 0.000 1.159 311 Y CA -0.966 56.939 58.100 -0.324 0.000 1.261 311 Y CB -0.365 37.858 38.460 -0.394 0.000 1.119 311 Y HN 0.114 nan 8.280 nan 0.000 0.524 312 N N 0.978 119.539 118.700 -0.232 0.000 2.696 312 N HA -0.210 4.527 4.740 -0.005 0.000 0.256 312 N C -0.939 174.421 175.510 -0.251 0.000 1.031 312 N CA 0.200 53.095 53.050 -0.257 0.000 0.730 312 N CB -1.173 37.231 38.487 -0.139 0.000 0.894 312 N HN 0.360 nan 8.380 nan 0.000 0.544 313 L N -0.243 120.771 121.223 -0.348 0.000 2.479 313 L HA 0.320 4.657 4.340 -0.005 0.000 0.248 313 L C 1.017 177.598 176.870 -0.482 0.000 1.205 313 L CA -0.505 54.034 54.840 -0.501 0.000 0.817 313 L CB 0.335 41.897 42.059 -0.829 0.000 1.162 313 L HN 0.383 nan 8.230 nan 0.000 0.486 314 N N -0.041 118.345 118.700 -0.523 0.000 2.448 314 N HA 0.266 5.004 4.740 -0.005 0.000 0.279 314 N C -0.633 174.636 175.510 -0.401 0.000 1.025 314 N CA -0.368 52.487 53.050 -0.324 0.000 0.898 314 N CB 1.064 39.436 38.487 -0.192 0.000 1.303 314 N HN 0.315 nan 8.380 nan 0.000 0.495 315 F N 0.837 120.738 119.950 -0.082 0.000 2.660 315 F HA 0.166 4.690 4.527 -0.005 0.000 0.297 315 F C 1.659 177.425 175.800 -0.057 0.000 1.132 315 F CA -0.431 57.529 58.000 -0.067 0.000 1.372 315 F CB -0.222 38.752 39.000 -0.043 0.000 1.003 315 F HN 0.306 nan 8.300 nan 0.000 0.524 316 S N 0.000 115.721 115.700 0.035 0.000 2.498 316 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 316 S CA 0.000 58.207 58.200 0.011 0.000 1.107 316 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517