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 3i4c_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRAVRLXXXX XXLSLQEIGV PKPKGPQVLI KVEAAGVCHS DVHMRXXXXX DATA SEQUENCE XXXIVEDLGV KLPVTLGHEI AGKIEEVGXE VVGYSKGDLV AVNPLQGEGN DATA SEQUENCE CYYCRIGEEH LCDSPRWLGI NFDGAYAEYV IVPHYKYMYK LRRLNAVEAA DATA SEQUENCE PLTCSGITTY RAVRKASLDP TKTLLVVGAG GGLGTMAVQI AKAVSGATII DATA SEQUENCE GVDVREEAVE AAKRAGADYV INASMQDPLA EIRRITESKG VDAVIDLNYS DATA SEQUENCE EKTLSVYPKA LAKQGKYVMV GLFGADLHYH APLITLSEIQ FVGSLVGNQS DATA SEQUENCE DFLGIMRLAE AGKVKPMITK TMKLEEANEA IDNLENXXXX XRQVLIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.086 0.000 1.140 1 M CA 0.000 55.378 55.300 0.130 0.000 0.988 1 M CB 0.000 32.750 32.600 0.250 0.000 1.302 2 R N 1.130 121.674 120.500 0.073 0.000 2.531 2 R HA 0.884 5.224 4.340 0.001 0.000 0.273 2 R C -0.618 175.713 176.300 0.052 0.000 1.070 2 R CA -0.124 56.003 56.100 0.045 0.000 1.112 2 R CB 1.461 31.775 30.300 0.025 0.000 1.049 2 R HN 0.852 nan 8.270 nan 0.000 0.508 3 A N 1.277 124.125 122.820 0.045 0.000 2.530 3 A HA 0.305 4.626 4.320 0.001 0.000 0.297 3 A C -1.256 176.366 177.584 0.063 0.000 1.059 3 A CA -0.737 51.337 52.037 0.062 0.000 0.782 3 A CB 1.324 20.360 19.000 0.060 0.000 1.301 3 A HN 0.383 nan 8.150 nan 0.000 0.394 4 V N 4.046 124.021 119.914 0.101 0.000 2.348 4 V HA 0.465 4.585 4.120 0.001 0.000 0.270 4 V C 0.428 176.607 176.094 0.142 0.000 1.037 4 V CA -0.110 62.257 62.300 0.112 0.000 0.872 4 V CB 0.428 32.319 31.823 0.114 0.000 1.002 4 V HN 0.918 nan 8.190 nan 0.000 0.464 5 R N 3.700 124.243 120.500 0.072 0.000 2.923 5 R HA 0.752 5.093 4.340 0.001 0.000 0.252 5 R C -0.808 175.504 176.300 0.019 0.000 1.130 5 R CA -1.046 55.073 56.100 0.033 0.000 1.043 5 R CB 1.418 31.721 30.300 0.005 0.000 1.205 5 R HN 0.463 nan 8.270 nan 0.000 0.495 14 S N 1.371 117.084 115.700 0.023 0.000 2.482 14 S HA 0.697 5.168 4.470 0.001 0.000 0.303 14 S C -1.156 173.456 174.600 0.020 0.000 1.091 14 S CA -0.542 57.667 58.200 0.015 0.000 1.057 14 S CB 1.605 64.810 63.200 0.008 0.000 1.031 14 S HN 0.491 nan 8.310 nan 0.000 0.485 15 L N 5.348 126.579 121.223 0.013 0.000 2.283 15 L HA 0.492 4.833 4.340 0.001 0.000 0.287 15 L C -0.138 176.739 176.870 0.012 0.000 1.073 15 L CA 0.633 55.482 54.840 0.014 0.000 0.822 15 L CB 0.343 42.404 42.059 0.004 0.000 1.186 15 L HN 0.781 nan 8.230 nan 0.000 0.436 16 Q N 2.603 122.413 119.800 0.017 0.000 2.286 16 Q HA 0.486 4.827 4.340 0.001 0.000 0.250 16 Q C -0.875 175.135 176.000 0.018 0.000 1.021 16 Q CA -0.783 55.029 55.803 0.014 0.000 0.930 16 Q CB 1.690 30.434 28.738 0.011 0.000 1.266 16 Q HN 0.514 nan 8.270 nan 0.000 0.491 17 E N 1.689 121.898 120.200 0.015 0.000 2.795 17 E HA 0.251 4.601 4.350 0.001 0.000 0.226 17 E C -1.197 175.413 176.600 0.017 0.000 1.088 17 E CA -0.244 56.167 56.400 0.020 0.000 0.812 17 E CB -0.027 29.683 29.700 0.016 0.000 1.328 17 E HN 0.523 nan 8.360 nan 0.000 0.410 18 I N -0.851 119.732 120.570 0.022 0.000 3.062 18 I HA 0.846 5.017 4.170 0.001 0.000 0.318 18 I C 0.796 176.924 176.117 0.018 0.000 1.026 18 I CA -1.190 60.118 61.300 0.014 0.000 1.096 18 I CB 1.277 39.282 38.000 0.009 0.000 1.348 18 I HN 0.327 nan 8.210 nan 0.000 0.543 19 G N 1.282 110.085 108.800 0.005 0.000 2.507 19 G HA2 0.464 4.424 3.960 0.001 0.000 0.271 19 G HA3 0.464 4.424 3.960 0.001 0.000 0.271 19 G C -0.526 174.370 174.900 -0.007 0.000 1.189 19 G CA -0.588 44.509 45.100 -0.004 0.000 0.859 19 G HN 0.511 nan 8.290 nan 0.000 0.542 20 V N 2.983 122.872 119.914 -0.040 0.000 2.389 20 V HA 0.158 4.279 4.120 0.001 0.000 0.264 20 V C -1.521 174.530 176.094 -0.071 0.000 1.049 20 V CA -1.033 61.218 62.300 -0.082 0.000 0.932 20 V CB 0.678 32.345 31.823 -0.259 0.000 1.011 20 V HN 0.568 nan 8.190 nan 0.000 0.475 21 P HA 0.184 nan 4.420 nan 0.000 0.269 21 P C -0.898 176.388 177.300 -0.024 0.000 1.217 21 P CA -0.321 62.772 63.100 -0.011 0.000 0.783 21 P CB 0.392 32.105 31.700 0.022 0.000 0.898 22 K N 2.140 122.534 120.400 -0.010 0.000 2.293 22 K HA 0.413 4.733 4.320 0.001 0.000 0.267 22 K C -2.472 174.135 176.600 0.011 0.000 1.010 22 K CA -2.092 54.188 56.287 -0.012 0.000 0.875 22 K CB -0.269 32.222 32.500 -0.015 0.000 1.106 22 K HN 0.255 nan 8.250 nan 0.000 0.450 23 P HA 0.036 nan 4.420 nan 0.000 0.271 23 P C -0.974 176.337 177.300 0.019 0.000 1.226 23 P CA -0.330 62.787 63.100 0.028 0.000 0.765 23 P CB 0.799 32.515 31.700 0.026 0.000 0.835 24 K N 2.545 122.962 120.400 0.028 0.000 2.371 24 K HA 0.661 4.982 4.320 0.001 0.000 0.251 24 K C 0.591 177.204 176.600 0.022 0.000 0.934 24 K CA 0.066 56.366 56.287 0.021 0.000 0.798 24 K CB 1.452 33.968 32.500 0.026 0.000 1.204 24 K HN 0.630 nan 8.250 nan 0.000 0.427 25 G N 3.128 111.936 108.800 0.012 0.000 2.565 25 G HA2 -0.272 3.688 3.960 0.001 0.000 0.295 25 G HA3 -0.272 3.688 3.960 0.001 0.000 0.295 25 G C -1.552 173.347 174.900 -0.001 0.000 1.165 25 G CA 0.072 45.179 45.100 0.012 0.000 0.977 25 G HN 0.656 nan 8.290 nan 0.000 0.546 26 P HA 0.131 nan 4.420 nan 0.000 0.255 26 P C 0.533 177.837 177.300 0.006 0.000 1.248 26 P CA 0.399 63.487 63.100 -0.021 0.000 0.807 26 P CB 0.106 31.651 31.700 -0.258 0.000 1.150 27 Q N -0.011 119.799 119.800 0.018 0.000 2.454 27 Q HA 0.345 4.685 4.340 0.001 0.000 0.247 27 Q C -0.354 175.670 176.000 0.039 0.000 1.028 27 Q CA 0.040 55.870 55.803 0.046 0.000 0.910 27 Q CB 1.041 29.815 28.738 0.060 0.000 1.276 27 Q HN -0.085 nan 8.270 nan 0.000 0.489 28 V N 2.067 122.013 119.914 0.055 0.000 2.686 28 V HA 0.264 4.385 4.120 0.001 0.000 0.306 28 V C -1.200 174.936 176.094 0.070 0.000 1.065 28 V CA -0.812 61.514 62.300 0.043 0.000 0.894 28 V CB 1.862 33.697 31.823 0.019 0.000 1.004 28 V HN 0.522 nan 8.190 nan 0.000 0.424 29 L N 6.183 127.449 121.223 0.073 0.000 2.264 29 L HA 0.637 4.977 4.340 0.001 0.000 0.289 29 L C -0.540 176.414 176.870 0.140 0.000 1.044 29 L CA 0.379 55.283 54.840 0.106 0.000 0.807 29 L CB 0.770 42.875 42.059 0.076 0.000 1.192 29 L HN 0.533 nan 8.230 nan 0.000 0.425 30 I N 4.578 125.246 120.570 0.164 0.000 2.412 30 I HA 0.338 4.508 4.170 0.001 0.000 0.296 30 I C -0.065 176.155 176.117 0.171 0.000 0.987 30 I CA -0.807 60.583 61.300 0.150 0.000 1.180 30 I CB 1.639 39.703 38.000 0.107 0.000 1.340 30 I HN 0.557 nan 8.210 nan 0.000 0.455 31 K N 6.072 126.537 120.400 0.108 0.000 2.250 31 K HA 0.325 4.645 4.320 0.001 0.000 0.280 31 K C -0.877 175.661 176.600 -0.103 0.000 1.098 31 K CA -0.508 55.721 56.287 -0.097 0.000 0.916 31 K CB 0.648 33.127 32.500 -0.036 0.000 1.209 31 K HN 0.399 nan 8.250 nan 0.000 0.461 32 V N 4.959 124.792 119.914 -0.134 0.000 2.539 32 V HA -0.082 4.039 4.120 0.001 0.000 0.300 32 V C 0.927 176.979 176.094 -0.069 0.000 1.019 32 V CA 0.863 63.124 62.300 -0.065 0.000 1.160 32 V CB 0.495 32.289 31.823 -0.048 0.000 0.901 32 V HN 0.891 nan 8.190 nan 0.000 0.481 33 E N 3.133 123.318 120.200 -0.025 0.000 2.490 33 E HA 0.460 4.810 4.350 0.001 0.000 0.209 33 E C 0.406 176.999 176.600 -0.011 0.000 0.971 33 E CA 0.462 56.849 56.400 -0.021 0.000 0.988 33 E CB 1.141 30.839 29.700 -0.002 0.000 1.029 33 E HN 0.786 nan 8.360 nan 0.000 0.496 34 A N 1.117 123.937 122.820 0.000 0.000 2.491 34 A HA 0.665 4.986 4.320 0.001 0.000 0.293 34 A C -1.467 176.127 177.584 0.018 0.000 1.047 34 A CA -0.440 51.600 52.037 0.004 0.000 0.735 34 A CB 1.495 20.504 19.000 0.015 0.000 1.281 34 A HN 0.055 nan 8.150 nan 0.000 0.398 35 A N 1.978 124.805 122.820 0.013 0.000 2.409 35 A HA 0.721 5.041 4.320 0.001 0.000 0.300 35 A C 0.501 178.106 177.584 0.035 0.000 1.273 35 A CA 0.139 52.208 52.037 0.052 0.000 0.774 35 A CB 0.290 19.355 19.000 0.110 0.000 1.144 35 A HN 2.023 nan 8.150 nan 0.000 0.472 36 G N 0.521 109.330 108.800 0.014 0.000 2.544 36 G HA2 0.485 4.446 3.960 0.001 0.000 0.242 36 G HA3 0.485 4.446 3.960 0.001 0.000 0.242 36 G C -0.435 174.470 174.900 0.009 0.000 1.247 36 G CA -0.071 45.025 45.100 -0.006 0.000 0.840 36 G HN 0.888 nan 8.290 nan 0.000 0.578 37 V N 0.834 120.759 119.914 0.018 0.000 2.588 37 V HA 0.581 4.702 4.120 0.001 0.000 0.304 37 V C 0.314 176.443 176.094 0.058 0.000 1.042 37 V CA -0.689 61.649 62.300 0.064 0.000 0.877 37 V CB 0.991 32.842 31.823 0.047 0.000 0.996 37 V HN 1.273 nan 8.190 nan 0.000 0.425 38 C N 1.941 121.298 119.300 0.096 0.000 3.285 38 C HA 0.612 5.072 4.460 0.001 0.000 0.320 38 C C 1.607 176.671 174.990 0.123 0.000 1.411 38 C CA -0.511 58.584 59.018 0.128 0.000 1.429 38 C CB 1.231 29.077 27.740 0.177 0.000 1.812 38 C HN 0.953 nan 8.230 nan 0.000 0.454 39 H N 0.982 120.073 119.070 0.034 0.000 2.460 39 H HA -0.065 4.491 4.556 0.001 0.000 0.297 39 H C 2.053 177.332 175.328 -0.082 0.000 1.103 39 H CA 2.525 58.548 56.048 -0.042 0.000 1.292 39 H CB 0.172 29.911 29.762 -0.037 0.000 1.376 39 H HN 0.710 nan 8.280 nan 0.000 0.531 40 S N -0.334 115.417 115.700 0.085 0.000 2.419 40 S HA -0.136 4.334 4.470 0.001 0.000 0.235 40 S C 1.410 175.986 174.600 -0.041 0.000 1.019 40 S CA 1.230 59.465 58.200 0.059 0.000 0.982 40 S CB -0.055 63.151 63.200 0.010 0.000 0.789 40 S HN 0.561 nan 8.310 nan 0.000 0.490 41 D N 0.747 121.139 120.400 -0.013 0.000 2.317 41 D HA 0.020 4.660 4.640 0.001 0.000 0.211 41 D C 1.850 178.075 176.300 -0.126 0.000 0.966 41 D CA 0.407 54.390 54.000 -0.028 0.000 0.876 41 D CB -0.071 40.774 40.800 0.076 0.000 0.927 41 D HN 0.227 nan 8.370 nan 0.000 0.519 42 V N 1.370 121.099 119.914 -0.308 0.000 2.358 42 V HA -0.210 3.911 4.120 0.001 0.000 0.246 42 V C 2.212 178.120 176.094 -0.309 0.000 1.047 42 V CA 1.441 63.495 62.300 -0.410 0.000 1.035 42 V CB -0.432 30.885 31.823 -0.842 0.000 0.658 42 V HN 0.283 nan 8.190 nan 0.000 0.452 43 H N -1.535 117.438 119.070 -0.161 0.000 2.363 43 H HA -0.006 4.551 4.556 0.001 0.000 0.301 43 H C 2.378 177.644 175.328 -0.103 0.000 1.074 43 H CA 1.295 57.279 56.048 -0.106 0.000 1.354 43 H CB -0.291 29.420 29.762 -0.085 0.000 1.397 43 H HN 0.253 nan 8.280 nan 0.000 0.516 44 M N 0.730 120.322 119.600 -0.013 0.000 2.073 44 M HA -0.128 4.352 4.480 0.001 0.000 0.258 44 M C 1.556 177.826 176.300 -0.050 0.000 1.070 44 M CA 1.031 56.289 55.300 -0.069 0.000 1.103 44 M CB -0.663 31.867 32.600 -0.117 0.000 1.321 44 M HN 0.125 nan 8.290 nan 0.000 0.405 55 V N 1.856 121.757 119.914 -0.022 0.000 2.300 55 V HA -0.006 4.115 4.120 0.001 0.000 0.241 55 V C 2.381 178.471 176.094 -0.006 0.000 1.034 55 V CA 2.455 64.746 62.300 -0.014 0.000 1.021 55 V CB -0.499 31.315 31.823 -0.014 0.000 0.662 55 V HN 0.295 nan 8.190 nan 0.000 0.458 56 E N 0.473 120.668 120.200 -0.008 0.000 2.204 56 E HA -0.143 4.207 4.350 0.001 0.000 0.195 56 E C 1.603 178.203 176.600 -0.000 0.000 0.990 56 E CA 1.274 57.672 56.400 -0.004 0.000 0.821 56 E CB -0.173 29.523 29.700 -0.006 0.000 0.750 56 E HN 0.677 nan 8.360 nan 0.000 0.477 57 D N -0.415 119.983 120.400 -0.002 0.000 2.435 57 D HA -0.002 4.639 4.640 0.001 0.000 0.257 57 D C 1.492 177.801 176.300 0.014 0.000 1.290 57 D CA 0.204 54.206 54.000 0.003 0.000 0.994 57 D CB -0.473 40.325 40.800 -0.003 0.000 1.014 57 D HN 0.032 nan 8.370 nan 0.000 0.378 58 L N 0.913 122.146 121.223 0.016 0.000 2.642 58 L HA 0.103 4.444 4.340 0.001 0.000 0.236 58 L C 1.330 178.223 176.870 0.037 0.000 1.169 58 L CA 0.782 55.644 54.840 0.037 0.000 0.851 58 L CB -1.288 40.793 42.059 0.035 0.000 0.968 58 L HN 0.375 nan 8.230 nan 0.000 0.453 59 G N -0.332 108.482 108.800 0.023 0.000 2.323 59 G HA2 -0.253 3.708 3.960 0.001 0.000 0.292 59 G HA3 -0.253 3.708 3.960 0.001 0.000 0.292 59 G C 0.215 175.128 174.900 0.022 0.000 1.040 59 G CA 0.199 45.313 45.100 0.023 0.000 0.942 59 G HN 0.151 nan 8.290 nan 0.000 0.506 60 V N 0.295 120.213 119.914 0.006 0.000 2.479 60 V HA 0.338 4.458 4.120 0.001 0.000 0.281 60 V C 0.777 176.866 176.094 -0.010 0.000 1.031 60 V CA 0.250 62.547 62.300 -0.004 0.000 1.038 60 V CB 1.447 33.252 31.823 -0.029 0.000 0.981 60 V HN 0.499 nan 8.190 nan 0.000 0.478 61 K N 6.111 126.504 120.400 -0.012 0.000 2.299 61 K HA 0.444 4.764 4.320 0.001 0.000 0.268 61 K C -0.907 175.674 176.600 -0.033 0.000 1.075 61 K CA -0.314 55.962 56.287 -0.019 0.000 0.936 61 K CB 0.308 32.798 32.500 -0.016 0.000 1.228 61 K HN 0.414 nan 8.250 nan 0.000 0.454 62 L N 5.981 127.187 121.223 -0.030 0.000 2.439 62 L HA 0.376 4.716 4.340 0.001 0.000 0.269 62 L C -1.563 175.288 176.870 -0.032 0.000 1.179 62 L CA -1.085 53.735 54.840 -0.033 0.000 0.828 62 L CB -0.176 41.867 42.059 -0.027 0.000 1.106 62 L HN 0.688 nan 8.230 nan 0.000 0.467 63 P HA 0.345 nan 4.420 nan 0.000 0.276 63 P C -1.313 175.954 177.300 -0.054 0.000 1.261 63 P CA -0.376 62.702 63.100 -0.037 0.000 0.800 63 P CB 1.924 33.607 31.700 -0.028 0.000 1.066 64 V N -0.319 119.561 119.914 -0.056 0.000 2.891 64 V HA 0.270 4.390 4.120 0.001 0.000 0.304 64 V C -0.749 175.302 176.094 -0.072 0.000 1.171 64 V CA -0.392 61.861 62.300 -0.077 0.000 0.943 64 V CB 2.216 33.990 31.823 -0.081 0.000 1.037 64 V HN 0.625 nan 8.190 nan 0.000 0.427 65 T N 7.794 122.305 114.554 -0.073 0.000 2.779 65 T HA 0.468 4.818 4.350 0.001 0.000 0.296 65 T C 0.049 174.664 174.700 -0.141 0.000 0.938 65 T CA 0.054 62.120 62.100 -0.057 0.000 1.119 65 T CB 0.595 69.454 68.868 -0.015 0.000 0.891 65 T HN 0.447 nan 8.240 nan 0.000 0.526 66 L N 2.109 123.164 121.223 -0.279 0.000 2.505 66 L HA 0.611 4.951 4.340 0.001 0.000 0.226 66 L C 1.231 177.575 176.870 -0.877 0.000 1.211 66 L CA 0.509 54.985 54.840 -0.606 0.000 0.828 66 L CB -0.059 41.499 42.059 -0.835 0.000 1.331 66 L HN 0.955 nan 8.230 nan 0.000 0.513 67 G N -0.419 107.838 108.800 -0.905 0.000 2.662 67 G HA2 -0.095 3.865 3.960 0.001 0.000 0.558 67 G HA3 -0.095 3.865 3.960 0.001 0.000 0.558 67 G C -0.005 174.806 174.900 -0.147 0.000 1.081 67 G CA -0.005 44.806 45.100 -0.482 0.000 1.261 67 G HN 1.025 nan 8.290 nan 0.000 0.559 68 H N -0.174 118.846 119.070 -0.082 0.000 2.549 68 H HA 0.273 4.830 4.556 0.001 0.000 0.279 68 H C 0.076 175.445 175.328 0.067 0.000 1.018 68 H CA 0.426 56.486 56.048 0.021 0.000 1.175 68 H CB 0.975 30.760 29.762 0.037 0.000 1.485 68 H HN 0.555 nan 8.280 nan 0.000 0.543 69 E N 2.038 122.095 120.200 -0.237 0.000 2.256 69 E HA 0.393 4.744 4.350 0.001 0.000 0.243 69 E C -0.671 175.922 176.600 -0.012 0.000 0.925 69 E CA -0.335 56.003 56.400 -0.103 0.000 0.748 69 E CB 1.442 31.047 29.700 -0.160 0.000 1.206 69 E HN 0.333 nan 8.360 nan 0.000 0.428 70 I N 1.852 122.439 120.570 0.029 0.000 2.412 70 I HA 0.697 4.867 4.170 0.001 0.000 0.296 70 I C -0.129 176.036 176.117 0.079 0.000 0.987 70 I CA -0.799 60.533 61.300 0.055 0.000 1.180 70 I CB 1.765 39.802 38.000 0.062 0.000 1.340 70 I HN 0.374 nan 8.210 nan 0.000 0.455 71 A N 4.067 126.932 122.820 0.074 0.000 2.540 71 A HA 0.935 5.255 4.320 0.001 0.000 0.297 71 A C -0.522 177.101 177.584 0.066 0.000 1.056 71 A CA -0.143 51.947 52.037 0.088 0.000 0.700 71 A CB 1.731 20.782 19.000 0.085 0.000 1.280 71 A HN 1.000 nan 8.150 nan 0.000 0.398 72 G N 0.611 109.456 108.800 0.075 0.000 2.325 72 G HA2 0.488 4.449 3.960 0.001 0.000 0.295 72 G HA3 0.488 4.449 3.960 0.001 0.000 0.295 72 G C -1.672 173.270 174.900 0.069 0.000 1.274 72 G CA -0.858 44.275 45.100 0.054 0.000 0.857 72 G HN 0.665 nan 8.290 nan 0.000 0.499 73 K N 0.123 120.557 120.400 0.058 0.000 2.156 73 K HA 0.503 4.823 4.320 0.001 0.000 0.271 73 K C -0.034 176.620 176.600 0.089 0.000 0.995 73 K CA -0.591 55.739 56.287 0.072 0.000 0.890 73 K CB 2.092 34.628 32.500 0.059 0.000 1.073 73 K HN 0.339 nan 8.250 nan 0.000 0.454 74 I N 3.127 123.756 120.570 0.098 0.000 2.587 74 I HA -0.106 4.064 4.170 0.001 0.000 0.284 74 I C 1.455 177.633 176.117 0.102 0.000 1.134 74 I CA 0.361 61.722 61.300 0.100 0.000 1.410 74 I CB 0.629 38.691 38.000 0.102 0.000 1.392 74 I HN 0.741 nan 8.210 nan 0.000 0.545 75 E N 5.641 125.916 120.200 0.124 0.000 2.102 75 E HA 0.024 4.375 4.350 0.001 0.000 0.190 75 E C 0.211 176.857 176.600 0.076 0.000 0.971 75 E CA 0.915 57.395 56.400 0.133 0.000 0.821 75 E CB 0.439 30.277 29.700 0.230 0.000 0.777 75 E HN 0.657 nan 8.360 nan 0.000 0.460 76 E N -0.621 119.617 120.200 0.062 0.000 2.375 76 E HA 0.380 4.731 4.350 0.001 0.000 0.280 76 E C -1.550 175.066 176.600 0.026 0.000 0.972 76 E CA -0.749 55.670 56.400 0.031 0.000 0.782 76 E CB 1.785 31.491 29.700 0.009 0.000 1.229 76 E HN 0.010 nan 8.360 nan 0.000 0.439 77 V N 0.772 120.692 119.914 0.009 0.000 2.581 77 V HA 0.906 5.027 4.120 0.001 0.000 0.303 77 V C 0.554 176.636 176.094 -0.020 0.000 1.041 77 V CA -0.048 62.247 62.300 -0.010 0.000 0.907 77 V CB 1.284 33.091 31.823 -0.027 0.000 0.994 77 V HN 0.703 nan 8.190 nan 0.000 0.442 81 V N 2.626 122.376 119.914 -0.274 0.000 2.720 81 V HA 0.021 4.142 4.120 0.001 0.000 0.307 81 V C 0.210 175.949 176.094 -0.592 0.000 1.071 81 V CA 0.600 62.494 62.300 -0.676 0.000 1.199 81 V CB 0.886 32.474 31.823 -0.391 0.000 0.900 81 V HN -0.040 nan 8.190 nan 0.000 0.494 82 V N 3.644 123.012 119.914 -0.909 0.000 2.709 82 V HA 0.792 4.912 4.120 0.001 0.000 0.308 82 V C 0.794 176.805 176.094 -0.138 0.000 1.062 82 V CA 0.385 62.485 62.300 -0.333 0.000 0.901 82 V CB 1.376 33.127 31.823 -0.120 0.000 1.003 82 V HN 1.114 nan 8.190 nan 0.000 0.425 83 G N 3.212 111.949 108.800 -0.105 0.000 2.176 83 G HA2 -0.250 3.710 3.960 0.001 0.000 0.253 83 G HA3 -0.250 3.710 3.960 0.001 0.000 0.253 83 G C -0.396 174.232 174.900 -0.453 0.000 0.979 83 G CA 0.503 45.471 45.100 -0.221 0.000 0.641 83 G HN 0.676 nan 8.290 nan 0.000 0.530 84 Y N 0.309 120.551 120.300 -0.097 0.000 2.512 84 Y HA 0.718 5.268 4.550 0.001 0.000 0.348 84 Y C 0.351 176.215 175.900 -0.060 0.000 0.990 84 Y CA -0.569 57.499 58.100 -0.054 0.000 1.033 84 Y CB 2.384 40.831 38.460 -0.022 0.000 1.259 84 Y HN 0.178 nan 8.280 nan 0.000 0.461 85 S N 0.838 116.605 115.700 0.112 0.000 2.632 85 S HA 0.409 4.880 4.470 0.001 0.000 0.289 85 S C -1.092 173.551 174.600 0.071 0.000 1.115 85 S CA -1.328 56.907 58.200 0.057 0.000 0.889 85 S CB 1.987 65.198 63.200 0.018 0.000 1.116 85 S HN 0.542 nan 8.310 nan 0.000 0.486 86 K N 0.213 120.643 120.400 0.050 0.000 2.485 86 K HA 0.313 4.634 4.320 0.001 0.000 0.277 86 K C 1.189 177.822 176.600 0.055 0.000 0.990 86 K CA 1.317 57.637 56.287 0.055 0.000 0.994 86 K CB -0.204 32.321 32.500 0.041 0.000 0.906 86 K HN 0.964 nan 8.250 nan 0.000 0.488 87 G N 2.883 111.721 108.800 0.064 0.000 2.234 87 G HA2 -0.204 3.756 3.960 0.001 0.000 0.235 87 G HA3 -0.204 3.756 3.960 0.001 0.000 0.235 87 G C -0.364 174.575 174.900 0.065 0.000 0.997 87 G CA 0.128 45.262 45.100 0.057 0.000 0.623 87 G HN 0.729 nan 8.290 nan 0.000 0.514 88 D N 0.654 121.104 120.400 0.083 0.000 2.414 88 D HA 0.395 5.035 4.640 0.001 0.000 0.242 88 D C 0.328 176.694 176.300 0.110 0.000 1.129 88 D CA -0.025 54.035 54.000 0.100 0.000 0.885 88 D CB 1.572 42.462 40.800 0.151 0.000 1.198 88 D HN 0.233 nan 8.370 nan 0.000 0.437 89 L N 3.284 124.569 121.223 0.103 0.000 2.276 89 L HA 0.375 4.716 4.340 0.001 0.000 0.286 89 L C -0.445 176.512 176.870 0.146 0.000 1.061 89 L CA -0.417 54.486 54.840 0.105 0.000 0.807 89 L CB 1.142 43.251 42.059 0.083 0.000 1.177 89 L HN 0.238 nan 8.230 nan 0.000 0.429 90 V N 2.101 122.109 119.914 0.157 0.000 3.159 90 V HA 1.034 5.154 4.120 0.001 0.000 0.308 90 V C -0.616 175.603 176.094 0.209 0.000 1.190 90 V CA -0.444 61.981 62.300 0.208 0.000 1.037 90 V CB 1.246 33.197 31.823 0.213 0.000 1.060 90 V HN 1.022 nan 8.190 nan 0.000 0.437 91 A N 1.469 124.466 122.820 0.294 0.000 2.354 91 A HA 0.991 5.312 4.320 0.001 0.000 0.321 91 A C -0.781 177.033 177.584 0.383 0.000 1.125 91 A CA -0.798 51.428 52.037 0.314 0.000 0.799 91 A CB 1.962 21.179 19.000 0.362 0.000 1.293 91 A HN 1.626 nan 8.150 nan 0.000 0.452 92 V N 1.528 121.573 119.914 0.218 0.000 2.656 92 V HA 0.351 4.472 4.120 0.001 0.000 0.307 92 V C -0.467 175.430 176.094 -0.329 0.000 1.051 92 V CA -0.981 61.347 62.300 0.047 0.000 0.893 92 V CB 1.947 33.798 31.823 0.048 0.000 0.999 92 V HN 0.892 nan 8.190 nan 0.000 0.426 93 N N 6.284 124.643 118.700 -0.568 0.000 2.415 93 N HA 0.288 5.029 4.740 0.001 0.000 0.246 93 N C -1.312 173.980 175.510 -0.363 0.000 1.078 93 N CA -2.072 50.540 53.050 -0.729 0.000 0.942 93 N CB 1.657 39.759 38.487 -0.641 0.000 1.140 93 N HN 0.367 nan 8.380 nan 0.000 0.501 94 P HA -0.030 nan 4.420 nan 0.000 0.231 94 P C 0.142 177.285 177.300 -0.261 0.000 1.168 94 P CA 0.176 63.204 63.100 -0.120 0.000 0.779 94 P CB 0.491 32.281 31.700 0.150 0.000 0.844 95 L N 1.880 122.811 121.223 -0.487 0.000 2.259 95 L HA 0.280 4.621 4.340 0.001 0.000 0.288 95 L C -0.406 176.109 176.870 -0.592 0.000 1.051 95 L CA -0.219 54.194 54.840 -0.713 0.000 0.824 95 L CB 0.266 41.783 42.059 -0.903 0.000 1.206 95 L HN -0.080 nan 8.230 nan 0.000 0.429 96 Q N 4.136 123.595 119.800 -0.567 0.000 2.310 96 Q HA 0.611 4.952 4.340 0.001 0.000 0.270 96 Q C 0.076 175.918 176.000 -0.264 0.000 1.025 96 Q CA -0.786 54.669 55.803 -0.580 0.000 0.772 96 Q CB 1.742 29.906 28.738 -0.957 0.000 1.253 96 Q HN 0.765 nan 8.270 nan 0.000 0.450 97 G N 1.416 110.142 108.800 -0.123 0.000 2.503 97 G HA2 0.160 4.120 3.960 0.001 0.000 0.257 97 G HA3 0.160 4.120 3.960 0.001 0.000 0.257 97 G C 0.615 175.497 174.900 -0.029 0.000 1.214 97 G CA -0.423 44.640 45.100 -0.062 0.000 0.839 97 G HN 0.770 nan 8.290 nan 0.000 0.559 98 E N -0.151 120.038 120.200 -0.018 0.000 2.347 98 E HA 0.189 4.539 4.350 0.001 0.000 0.196 98 E C 1.742 178.344 176.600 0.003 0.000 1.008 98 E CA 1.021 57.418 56.400 -0.005 0.000 0.852 98 E CB -0.059 29.644 29.700 0.006 0.000 0.783 98 E HN 1.192 nan 8.360 nan 0.000 0.505 99 G N 0.509 109.311 108.800 0.003 0.000 2.317 99 G HA2 -0.430 3.531 3.960 0.001 0.000 0.227 99 G HA3 -0.430 3.531 3.960 0.001 0.000 0.227 99 G C 1.297 176.194 174.900 -0.005 0.000 1.042 99 G CA 0.284 45.381 45.100 -0.004 0.000 0.623 99 G HN 0.369 nan 8.290 nan 0.000 0.509 100 N N 0.529 119.233 118.700 0.007 0.000 2.376 100 N HA 0.086 4.826 4.740 0.001 0.000 0.177 100 N C 1.798 177.320 175.510 0.020 0.000 1.024 100 N CA 1.322 54.378 53.050 0.010 0.000 0.893 100 N CB -0.277 38.220 38.487 0.017 0.000 0.980 100 N HN 1.081 nan 8.380 nan 0.000 0.439 101 C N -0.712 118.612 119.300 0.040 0.000 2.705 101 C HA 0.145 4.606 4.460 0.001 0.000 0.365 101 C C 1.963 176.984 174.990 0.051 0.000 1.353 101 C CA -1.033 58.032 59.018 0.078 0.000 2.339 101 C CB -0.656 27.163 27.740 0.132 0.000 2.576 101 C HN 0.542 nan 8.230 nan 0.000 0.716 102 Y N 1.033 121.277 120.300 -0.093 0.000 2.114 102 Y HA -0.166 4.384 4.550 0.001 0.000 0.282 102 Y C 2.196 177.891 175.900 -0.340 0.000 1.165 102 Y CA 2.466 60.407 58.100 -0.265 0.000 1.148 102 Y CB -0.744 37.450 38.460 -0.444 0.000 0.972 102 Y HN 0.788 nan 8.280 nan 0.000 0.504 103 Y N -1.551 118.762 120.300 0.023 0.000 2.224 103 Y HA -0.240 4.310 4.550 0.001 0.000 0.289 103 Y C 2.841 178.667 175.900 -0.125 0.000 1.146 103 Y CA 1.378 59.431 58.100 -0.079 0.000 1.182 103 Y CB -1.114 37.329 38.460 -0.028 0.000 0.983 103 Y HN 0.210 nan 8.280 nan 0.000 0.524 104 C N -0.314 118.998 119.300 0.020 0.000 2.446 104 C HA -0.130 4.331 4.460 0.001 0.000 0.277 104 C C 2.717 177.661 174.990 -0.077 0.000 1.275 104 C CA 0.738 59.748 59.018 -0.013 0.000 1.727 104 C CB -0.917 26.823 27.740 -0.000 0.000 2.010 104 C HN 0.495 nan 8.230 nan 0.000 0.486 105 R N 1.186 121.603 120.500 -0.138 0.000 2.096 105 R HA -0.090 4.250 4.340 0.001 0.000 0.235 105 R C 1.782 177.954 176.300 -0.213 0.000 1.127 105 R CA 1.657 57.655 56.100 -0.170 0.000 0.968 105 R CB -0.406 29.780 30.300 -0.191 0.000 0.861 105 R HN 0.724 nan 8.270 nan 0.000 0.440 106 I N -3.013 117.362 120.570 -0.324 0.000 3.684 106 I HA 0.318 4.489 4.170 0.001 0.000 0.304 106 I C 0.760 176.802 176.117 -0.126 0.000 1.278 106 I CA 0.598 61.731 61.300 -0.278 0.000 1.272 106 I CB 0.361 38.092 38.000 -0.448 0.000 1.029 106 I HN 0.193 nan 8.210 nan 0.000 0.458 107 G N 1.590 110.343 108.800 -0.077 0.000 2.132 107 G HA2 -0.203 3.757 3.960 0.001 0.000 0.234 107 G HA3 -0.203 3.757 3.960 0.001 0.000 0.234 107 G C 0.000 174.938 174.900 0.064 0.000 0.989 107 G CA -0.014 45.082 45.100 -0.008 0.000 0.676 107 G HN 0.514 nan 8.290 nan 0.000 0.522 108 E N 0.528 120.773 120.200 0.076 0.000 3.269 108 E HA 0.164 4.514 4.350 0.001 0.000 0.221 108 E C 1.480 178.114 176.600 0.056 0.000 1.113 108 E CA 0.272 56.764 56.400 0.153 0.000 1.385 108 E CB 0.078 29.858 29.700 0.134 0.000 1.345 108 E HN 0.894 nan 8.360 nan 0.000 0.435 109 E N 0.797 121.062 120.200 0.108 0.000 2.267 109 E HA -0.247 4.103 4.350 0.001 0.000 0.197 109 E C 1.428 178.006 176.600 -0.038 0.000 0.998 109 E CA 1.165 57.587 56.400 0.036 0.000 0.830 109 E CB -0.372 29.358 29.700 0.049 0.000 0.751 109 E HN 0.373 nan 8.360 nan 0.000 0.491 110 H N 0.874 119.877 119.070 -0.113 0.000 2.521 110 H HA 0.014 4.570 4.556 0.001 0.000 0.286 110 H C 1.500 176.701 175.328 -0.211 0.000 1.034 110 H CA 0.641 56.554 56.048 -0.225 0.000 1.278 110 H CB -0.275 29.366 29.762 -0.202 0.000 1.386 110 H HN 0.280 nan 8.280 nan 0.000 0.567 111 L N 1.194 122.040 121.223 -0.628 0.000 2.741 111 L HA 0.150 4.491 4.340 0.001 0.000 0.237 111 L C 0.722 177.401 176.870 -0.318 0.000 1.178 111 L CA -0.603 53.918 54.840 -0.532 0.000 0.973 111 L CB 0.200 41.832 42.059 -0.713 0.000 1.255 111 L HN 0.185 nan 8.230 nan 0.000 0.498 112 C N 0.728 119.933 119.300 -0.159 0.000 2.641 112 C HA -0.093 4.367 4.460 0.001 0.000 0.412 112 C C 1.928 176.899 174.990 -0.031 0.000 1.312 112 C CA -0.105 58.895 59.018 -0.031 0.000 1.838 112 C CB 0.340 28.055 27.740 -0.042 0.000 2.682 112 C HN 0.495 nan 8.230 nan 0.000 0.627 113 D N 1.416 121.845 120.400 0.048 0.000 2.219 113 D HA -0.005 4.636 4.640 0.001 0.000 0.205 113 D C 0.716 177.033 176.300 0.028 0.000 0.970 113 D CA 1.328 55.353 54.000 0.041 0.000 0.851 113 D CB 0.063 40.916 40.800 0.088 0.000 0.943 113 D HN 0.655 nan 8.370 nan 0.000 0.488 114 S N 1.310 117.027 115.700 0.027 0.000 2.317 114 S HA 0.239 4.709 4.470 0.001 0.000 0.144 114 S C -2.510 172.101 174.600 0.018 0.000 1.660 114 S CA -1.049 57.170 58.200 0.031 0.000 1.273 114 S CB 2.324 65.545 63.200 0.035 0.000 1.330 114 S HN 0.077 nan 8.310 nan 0.000 0.395 115 P HA 0.368 nan 4.420 nan 0.000 0.276 115 P C -0.597 176.709 177.300 0.010 0.000 1.252 115 P CA -0.683 62.400 63.100 -0.028 0.000 0.802 115 P CB 0.884 32.534 31.700 -0.083 0.000 1.035 116 R N 1.394 121.854 120.500 -0.067 0.000 2.246 116 R HA 0.323 4.664 4.340 0.001 0.000 0.332 116 R C -1.411 174.865 176.300 -0.040 0.000 0.974 116 R CA -0.397 55.654 56.100 -0.083 0.000 0.837 116 R CB 0.238 30.375 30.300 -0.273 0.000 1.145 116 R HN 0.486 nan 8.270 nan 0.000 0.467 117 W N 8.330 129.573 121.300 -0.095 0.000 2.338 117 W HA 0.305 4.966 4.660 0.001 0.000 0.315 117 W C -1.070 175.448 176.519 -0.002 0.000 1.005 117 W CA -1.591 55.705 57.345 -0.081 0.000 1.380 117 W CB 0.617 30.039 29.460 -0.063 0.000 1.235 117 W HN 0.485 nan 8.180 nan 0.000 0.409 118 L N 5.886 127.306 121.223 0.329 0.000 2.559 118 L HA 0.199 4.540 4.340 0.001 0.000 0.274 118 L C 1.483 178.471 176.870 0.197 0.000 1.205 118 L CA 1.402 56.400 54.840 0.264 0.000 0.907 118 L CB -0.211 41.954 42.059 0.176 0.000 1.153 118 L HN 0.835 nan 8.230 nan 0.000 0.490 119 G N 2.835 111.687 108.800 0.086 0.000 2.176 119 G HA2 -0.244 3.717 3.960 0.001 0.000 0.253 119 G HA3 -0.244 3.717 3.960 0.001 0.000 0.253 119 G C 0.633 175.430 174.900 -0.171 0.000 0.979 119 G CA 0.209 45.276 45.100 -0.056 0.000 0.641 119 G HN 0.513 nan 8.290 nan 0.000 0.530 120 I N 0.498 120.948 120.570 -0.200 0.000 3.534 120 I HA 0.184 4.354 4.170 0.001 0.000 0.251 120 I C 1.614 177.647 176.117 -0.141 0.000 1.136 120 I CA 1.726 62.815 61.300 -0.352 0.000 1.475 120 I CB -0.748 36.750 38.000 -0.836 0.000 1.526 120 I HN 0.355 nan 8.210 nan 0.000 0.454 121 N N -0.207 118.500 118.700 0.011 0.000 2.238 121 N HA 0.145 4.886 4.740 0.001 0.000 0.235 121 N C -0.549 175.077 175.510 0.193 0.000 1.209 121 N CA -0.141 52.956 53.050 0.078 0.000 0.879 121 N CB 0.479 39.030 38.487 0.108 0.000 1.136 121 N HN 0.126 nan 8.380 nan 0.000 0.517 122 F N 0.432 120.379 119.950 -0.005 0.000 2.619 122 F HA 0.349 4.876 4.527 0.001 0.000 0.308 122 F C -1.017 174.778 175.800 -0.009 0.000 1.097 122 F CA -1.018 56.986 58.000 0.008 0.000 0.953 122 F CB 1.584 40.603 39.000 0.032 0.000 1.287 122 F HN -0.212 nan 8.300 nan 0.000 0.446 123 D N 2.512 122.784 120.400 -0.214 0.000 2.533 123 D HA 0.272 4.913 4.640 0.001 0.000 0.236 123 D C 0.387 176.728 176.300 0.070 0.000 1.137 123 D CA 0.727 54.676 54.000 -0.085 0.000 0.867 123 D CB 1.141 41.853 40.800 -0.146 0.000 1.170 123 D HN 0.735 nan 8.370 nan 0.000 0.474 124 G N 0.465 109.274 108.800 0.016 0.000 2.782 124 G HA2 0.447 4.407 3.960 0.001 0.000 0.201 124 G HA3 0.447 4.407 3.960 0.001 0.000 0.201 124 G C 0.516 175.448 174.900 0.053 0.000 1.374 124 G CA 0.024 45.140 45.100 0.028 0.000 1.039 124 G HN 0.434 nan 8.290 nan 0.000 0.576 125 A N -1.490 121.366 122.820 0.059 0.000 2.251 125 A HA 0.305 4.625 4.320 0.001 0.000 0.209 125 A C 0.456 178.175 177.584 0.224 0.000 1.187 125 A CA -0.071 52.038 52.037 0.119 0.000 0.823 125 A CB -0.256 18.805 19.000 0.102 0.000 0.846 125 A HN 0.405 nan 8.150 nan 0.000 0.486 126 Y N 0.853 121.148 120.300 -0.007 0.000 3.103 126 Y HA 0.495 5.046 4.550 0.001 0.000 0.389 126 Y C 0.849 176.743 175.900 -0.011 0.000 1.082 126 Y CA -0.412 57.678 58.100 -0.017 0.000 1.987 126 Y CB -1.306 37.143 38.460 -0.017 0.000 2.096 126 Y HN 0.417 nan 8.280 nan 0.000 0.423 127 A N -0.723 122.171 122.820 0.123 0.000 2.536 127 A HA 0.489 4.810 4.320 0.001 0.000 0.293 127 A C 0.691 178.274 177.584 -0.001 0.000 1.119 127 A CA -0.730 51.347 52.037 0.068 0.000 0.654 127 A CB 0.759 19.814 19.000 0.092 0.000 1.291 127 A HN 0.255 nan 8.150 nan 0.000 0.439 128 E N -1.044 119.136 120.200 -0.034 0.000 2.216 128 E HA 0.041 4.392 4.350 0.001 0.000 0.192 128 E C -0.814 175.454 176.600 -0.552 0.000 0.988 128 E CA 1.236 57.483 56.400 -0.255 0.000 0.834 128 E CB 0.025 29.602 29.700 -0.205 0.000 0.772 128 E HN 0.508 nan 8.360 nan 0.000 0.479 129 Y N -1.169 119.155 120.300 0.040 0.000 2.553 129 Y HA 0.507 5.058 4.550 0.001 0.000 0.347 129 Y C -0.577 175.354 175.900 0.051 0.000 1.019 129 Y CA -1.086 57.040 58.100 0.043 0.000 1.032 129 Y CB 2.172 40.653 38.460 0.035 0.000 1.284 129 Y HN -0.298 nan 8.280 nan 0.000 0.466 130 V N 3.820 123.864 119.914 0.218 0.000 2.932 130 V HA 0.548 4.669 4.120 0.001 0.000 0.307 130 V C -1.674 174.519 176.094 0.164 0.000 1.147 130 V CA -0.735 61.663 62.300 0.164 0.000 0.951 130 V CB 1.922 33.822 31.823 0.129 0.000 1.031 130 V HN 0.632 nan 8.190 nan 0.000 0.426 131 I N 5.931 126.605 120.570 0.173 0.000 2.353 131 I HA 0.404 4.575 4.170 0.001 0.000 0.293 131 I C -0.128 176.097 176.117 0.181 0.000 0.992 131 I CA -0.295 61.111 61.300 0.177 0.000 1.268 131 I CB 1.725 39.849 38.000 0.207 0.000 1.387 131 I HN 0.360 nan 8.210 nan 0.000 0.478 132 V N 9.698 129.688 119.914 0.126 0.000 2.347 132 V HA 0.192 4.312 4.120 0.001 0.000 0.280 132 V C -1.500 174.643 176.094 0.083 0.000 1.021 132 V CA -1.269 61.086 62.300 0.092 0.000 0.847 132 V CB 1.376 33.252 31.823 0.088 0.000 0.990 132 V HN 0.579 nan 8.190 nan 0.000 0.444 133 P HA -0.170 nan 4.420 nan 0.000 0.216 133 P C 0.354 177.729 177.300 0.125 0.000 1.157 133 P CA 1.601 64.711 63.100 0.017 0.000 0.880 133 P CB 0.136 31.748 31.700 -0.148 0.000 0.791 134 H N -2.466 116.669 119.070 0.108 0.000 2.759 134 H HA 0.101 4.657 4.556 0.001 0.000 0.354 134 H C 0.428 175.772 175.328 0.026 0.000 1.074 134 H CA -0.801 55.289 56.048 0.071 0.000 1.226 134 H CB 1.064 30.829 29.762 0.004 0.000 1.648 134 H HN -0.012 nan 8.280 nan 0.000 0.529 135 Y N 3.789 124.047 120.300 -0.070 0.000 2.483 135 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 135 Y C 1.957 177.830 175.900 -0.045 0.000 1.143 135 Y CA 1.117 59.133 58.100 -0.140 0.000 1.289 135 Y CB -0.250 38.044 38.460 -0.276 0.000 0.983 135 Y HN 0.441 nan 8.280 nan 0.000 0.556 136 K N -0.526 119.748 120.400 -0.210 0.000 2.362 136 K HA -0.159 4.161 4.320 0.001 0.000 0.200 136 K C 0.459 176.899 176.600 -0.267 0.000 1.046 136 K CA 1.230 57.321 56.287 -0.327 0.000 0.952 136 K CB -0.675 31.436 32.500 -0.648 0.000 0.753 136 K HN 0.398 nan 8.250 nan 0.000 0.466 137 Y N 1.419 121.721 120.300 0.003 0.000 2.471 137 Y HA 0.260 4.810 4.550 0.001 0.000 0.286 137 Y C 0.814 176.789 175.900 0.125 0.000 1.188 137 Y CA -0.148 57.967 58.100 0.025 0.000 1.286 137 Y CB -0.163 38.261 38.460 -0.060 0.000 1.072 137 Y HN 0.007 nan 8.280 nan 0.000 0.517 138 M N -1.188 118.552 119.600 0.233 0.000 2.613 138 M HA 0.319 4.800 4.480 0.001 0.000 0.301 138 M C -1.434 175.140 176.300 0.458 0.000 1.205 138 M CA -0.852 54.619 55.300 0.285 0.000 0.950 138 M CB 1.566 34.155 32.600 -0.018 0.000 1.585 138 M HN -0.021 nan 8.290 nan 0.000 0.490 139 Y N 0.731 121.236 120.300 0.341 0.000 2.332 139 Y HA 0.341 4.892 4.550 0.001 0.000 0.325 139 Y C -0.987 175.028 175.900 0.193 0.000 1.054 139 Y CA -0.938 57.279 58.100 0.196 0.000 1.119 139 Y CB 1.322 39.714 38.460 -0.114 0.000 1.168 139 Y HN 0.503 nan 8.280 nan 0.000 0.439 140 K N 6.384 126.810 120.400 0.042 0.000 2.416 140 K HA 0.292 4.612 4.320 0.001 0.000 0.283 140 K C -0.830 175.877 176.600 0.180 0.000 1.037 140 K CA -0.035 56.322 56.287 0.116 0.000 0.995 140 K CB 0.530 33.016 32.500 -0.023 0.000 0.938 140 K HN 0.617 nan 8.250 nan 0.000 0.475 141 L N 3.494 124.832 121.223 0.191 0.000 2.326 141 L HA 0.282 4.622 4.340 0.001 0.000 0.278 141 L C 1.193 178.125 176.870 0.102 0.000 1.092 141 L CA -0.272 54.669 54.840 0.168 0.000 0.810 141 L CB 1.172 43.313 42.059 0.136 0.000 1.153 141 L HN 0.644 nan 8.230 nan 0.000 0.439 142 R N 0.893 121.447 120.500 0.089 0.000 2.302 142 R HA 0.143 4.484 4.340 0.001 0.000 0.187 142 R C 1.961 178.287 176.300 0.043 0.000 0.904 142 R CA 0.351 56.483 56.100 0.053 0.000 1.105 142 R CB 0.190 30.516 30.300 0.044 0.000 1.239 142 R HN 0.555 nan 8.270 nan 0.000 0.620 143 R N -0.279 120.248 120.500 0.045 0.000 2.123 143 R HA 0.249 4.589 4.340 0.001 0.000 0.209 143 R C -0.162 176.155 176.300 0.028 0.000 1.078 143 R CA 0.310 56.428 56.100 0.030 0.000 1.028 143 R CB 0.198 30.512 30.300 0.023 0.000 0.939 143 R HN 0.062 nan 8.270 nan 0.000 0.463 144 L N 2.845 124.089 121.223 0.034 0.000 2.399 144 L HA 0.217 4.557 4.340 0.001 0.000 0.266 144 L C -0.231 176.662 176.870 0.039 0.000 1.114 144 L CA -0.975 53.883 54.840 0.030 0.000 0.804 144 L CB 1.129 43.202 42.059 0.025 0.000 1.146 144 L HN 0.283 nan 8.230 nan 0.000 0.451 145 N N 0.950 119.670 118.700 0.033 0.000 2.478 145 N HA 0.350 5.091 4.740 0.001 0.000 0.275 145 N C 0.542 176.076 175.510 0.040 0.000 1.221 145 N CA -0.161 52.910 53.050 0.035 0.000 0.979 145 N CB 0.952 39.454 38.487 0.024 0.000 1.202 145 N HN 0.601 nan 8.380 nan 0.000 0.564 146 A N 0.092 122.936 122.820 0.041 0.000 1.917 146 A HA -0.140 4.181 4.320 0.001 0.000 0.219 146 A C 2.001 179.607 177.584 0.037 0.000 1.182 146 A CA 2.000 54.064 52.037 0.045 0.000 0.633 146 A CB -1.228 17.795 19.000 0.037 0.000 0.819 146 A HN 0.475 nan 8.150 nan 0.000 0.448 147 V N -0.019 119.910 119.914 0.024 0.000 2.343 147 V HA -0.259 3.862 4.120 0.001 0.000 0.247 147 V C 2.371 178.478 176.094 0.022 0.000 1.051 147 V CA 2.304 64.615 62.300 0.018 0.000 1.036 147 V CB -0.815 31.013 31.823 0.009 0.000 0.654 147 V HN 0.671 nan 8.190 nan 0.000 0.451 148 E N 0.222 120.435 120.200 0.023 0.000 2.150 148 E HA -0.107 4.244 4.350 0.001 0.000 0.193 148 E C 2.234 178.851 176.600 0.029 0.000 0.985 148 E CA 1.180 57.593 56.400 0.022 0.000 0.814 148 E CB -0.261 29.449 29.700 0.018 0.000 0.752 148 E HN 0.611 nan 8.360 nan 0.000 0.466 149 A N 1.363 124.207 122.820 0.040 0.000 1.935 149 A HA 0.122 4.443 4.320 0.001 0.000 0.214 149 A C 2.374 180.004 177.584 0.076 0.000 1.178 149 A CA 1.028 53.099 52.037 0.055 0.000 0.640 149 A CB -0.444 18.600 19.000 0.074 0.000 0.825 149 A HN 0.255 nan 8.150 nan 0.000 0.447 150 A N 0.858 123.718 122.820 0.066 0.000 1.884 150 A HA -0.144 4.176 4.320 0.001 0.000 0.219 150 A C 0.175 177.794 177.584 0.057 0.000 1.197 150 A CA 2.228 54.302 52.037 0.062 0.000 0.637 150 A CB -1.854 17.169 19.000 0.038 0.000 0.827 150 A HN 0.444 nan 8.150 nan 0.000 0.450 151 P HA -0.093 nan 4.420 nan 0.000 0.220 151 P C 1.096 178.442 177.300 0.076 0.000 1.148 151 P CA 0.602 63.733 63.100 0.052 0.000 0.803 151 P CB -0.065 31.661 31.700 0.043 0.000 0.782 152 L N -0.569 120.703 121.223 0.082 0.000 2.265 152 L HA -0.113 4.227 4.340 0.001 0.000 0.215 152 L C 2.228 179.192 176.870 0.157 0.000 1.117 152 L CA 2.136 57.035 54.840 0.098 0.000 0.782 152 L CB -2.255 39.845 42.059 0.067 0.000 0.914 152 L HN 0.134 nan 8.230 nan 0.000 0.441 153 T N -5.793 108.856 114.554 0.159 0.000 3.072 153 T HA -0.126 4.225 4.350 0.001 0.000 0.266 153 T C 1.771 176.522 174.700 0.084 0.000 1.127 153 T CA 0.951 63.115 62.100 0.107 0.000 1.107 153 T CB -0.536 68.353 68.868 0.036 0.000 0.910 153 T HN 0.395 nan 8.240 nan 0.000 0.513 154 C N 0.015 119.393 119.300 0.129 0.000 2.926 154 C HA 0.409 4.870 4.460 0.001 0.000 0.272 154 C C 2.863 177.943 174.990 0.150 0.000 2.141 154 C CA 0.607 59.734 59.018 0.181 0.000 1.841 154 C CB 0.042 27.934 27.740 0.253 0.000 1.421 154 C HN 0.473 nan 8.230 nan 0.000 0.756 155 S N 0.957 116.738 115.700 0.134 0.000 2.399 155 S HA 0.024 4.495 4.470 0.001 0.000 0.231 155 S C 1.766 176.428 174.600 0.103 0.000 1.022 155 S CA 1.521 59.788 58.200 0.112 0.000 0.983 155 S CB -0.668 62.588 63.200 0.093 0.000 0.803 155 S HN 0.845 nan 8.310 nan 0.000 0.480 156 G N 1.898 110.759 108.800 0.103 0.000 2.414 156 G HA2 -0.123 3.838 3.960 0.001 0.000 0.215 156 G HA3 -0.123 3.838 3.960 0.001 0.000 0.215 156 G C 1.335 176.309 174.900 0.123 0.000 1.188 156 G CA 0.620 45.781 45.100 0.101 0.000 0.783 156 G HN 0.464 nan 8.290 nan 0.000 0.537 157 I N 0.742 121.383 120.570 0.118 0.000 2.127 157 I HA -0.211 3.960 4.170 0.001 0.000 0.241 157 I C 3.048 179.232 176.117 0.113 0.000 1.075 157 I CA 1.639 62.999 61.300 0.100 0.000 1.334 157 I CB -0.596 37.443 38.000 0.065 0.000 1.040 157 I HN 0.126 nan 8.210 nan 0.000 0.405 158 T N 0.058 114.674 114.554 0.103 0.000 2.652 158 T HA -0.194 4.156 4.350 0.001 0.000 0.267 158 T C 1.859 176.622 174.700 0.106 0.000 1.039 158 T CA 2.238 64.398 62.100 0.100 0.000 1.153 158 T CB -0.404 68.530 68.868 0.111 0.000 0.863 158 T HN 0.390 nan 8.240 nan 0.000 0.428 159 T N 0.648 115.268 114.554 0.109 0.000 2.867 159 T HA -0.065 4.286 4.350 0.001 0.000 0.268 159 T C 1.607 176.367 174.700 0.100 0.000 1.057 159 T CA 0.958 63.111 62.100 0.088 0.000 1.136 159 T CB -0.440 68.472 68.868 0.073 0.000 0.874 159 T HN 0.470 nan 8.240 nan 0.000 0.466 160 Y N 2.004 122.310 120.300 0.009 0.000 2.181 160 Y HA -0.073 4.478 4.550 0.001 0.000 0.288 160 Y C 2.643 178.540 175.900 -0.005 0.000 1.146 160 Y CA 1.319 59.419 58.100 -0.000 0.000 1.164 160 Y CB -0.147 38.313 38.460 0.001 0.000 0.982 160 Y HN -0.037 nan 8.280 nan 0.000 0.515 161 R N 0.042 120.671 120.500 0.215 0.000 2.092 161 R HA -0.095 4.246 4.340 0.001 0.000 0.231 161 R C 2.337 178.650 176.300 0.021 0.000 1.119 161 R CA 1.084 57.248 56.100 0.107 0.000 0.970 161 R CB -0.457 29.887 30.300 0.074 0.000 0.864 161 R HN 0.419 nan 8.270 nan 0.000 0.440 162 A N 0.225 123.060 122.820 0.025 0.000 1.902 162 A HA -0.104 4.217 4.320 0.001 0.000 0.217 162 A C 2.206 179.763 177.584 -0.045 0.000 1.181 162 A CA 1.539 53.578 52.037 0.004 0.000 0.623 162 A CB -0.512 18.499 19.000 0.018 0.000 0.818 162 A HN 0.217 nan 8.150 nan 0.000 0.443 163 V N 0.014 119.877 119.914 -0.084 0.000 2.343 163 V HA -0.258 3.863 4.120 0.001 0.000 0.247 163 V C 2.636 178.642 176.094 -0.146 0.000 1.051 163 V CA 2.162 64.385 62.300 -0.128 0.000 1.036 163 V CB -0.800 30.917 31.823 -0.177 0.000 0.654 163 V HN 0.515 nan 8.190 nan 0.000 0.451 164 R N 0.078 120.467 120.500 -0.184 0.000 2.091 164 R HA -0.169 4.172 4.340 0.001 0.000 0.238 164 R C 2.351 178.611 176.300 -0.067 0.000 1.136 164 R CA 1.419 57.433 56.100 -0.143 0.000 0.959 164 R CB -0.326 29.901 30.300 -0.122 0.000 0.856 164 R HN 0.483 nan 8.270 nan 0.000 0.437 165 K N 0.095 120.471 120.400 -0.041 0.000 2.362 165 K HA -0.036 4.284 4.320 0.001 0.000 0.200 165 K C 1.824 178.406 176.600 -0.029 0.000 1.046 165 K CA 0.932 57.210 56.287 -0.015 0.000 0.952 165 K CB 0.053 32.559 32.500 0.010 0.000 0.753 165 K HN 0.147 nan 8.250 nan 0.000 0.466 166 A N 0.831 123.620 122.820 -0.052 0.000 2.168 166 A HA -0.034 4.286 4.320 0.001 0.000 0.215 166 A C 0.668 178.220 177.584 -0.053 0.000 1.152 166 A CA 0.499 52.500 52.037 -0.061 0.000 0.716 166 A CB -0.148 18.806 19.000 -0.077 0.000 0.794 166 A HN 0.176 nan 8.150 nan 0.000 0.465 167 S N -1.069 114.603 115.700 -0.048 0.000 3.550 167 S HA -0.141 4.330 4.470 0.001 0.000 0.372 167 S C 0.086 174.662 174.600 -0.041 0.000 0.966 167 S CA 0.645 58.822 58.200 -0.039 0.000 1.229 167 S CB -1.931 61.252 63.200 -0.028 0.000 0.917 167 S HN 0.528 nan 8.310 nan 0.000 0.496 168 L N 1.460 122.654 121.223 -0.050 0.000 2.439 168 L HA 0.643 4.984 4.340 0.001 0.000 0.261 168 L C 0.559 177.407 176.870 -0.036 0.000 1.153 168 L CA -0.400 54.414 54.840 -0.044 0.000 0.808 168 L CB 0.707 42.734 42.059 -0.054 0.000 1.126 168 L HN 0.562 nan 8.230 nan 0.000 0.460 169 D N -0.340 120.043 120.400 -0.027 0.000 2.639 169 D HA 0.288 4.928 4.640 0.001 0.000 0.271 169 D C -2.560 173.731 176.300 -0.015 0.000 1.254 169 D CA -1.426 52.562 54.000 -0.021 0.000 0.810 169 D CB 1.227 42.017 40.800 -0.017 0.000 1.351 169 D HN 0.024 nan 8.370 nan 0.000 0.427 170 P HA -0.056 nan 4.420 nan 0.000 0.223 170 P C 1.026 178.326 177.300 -0.001 0.000 1.144 170 P CA 1.717 64.814 63.100 -0.006 0.000 0.783 170 P CB -0.016 31.681 31.700 -0.005 0.000 0.771 171 T N -5.073 109.479 114.554 -0.003 0.000 3.107 171 T HA 0.162 4.512 4.350 0.001 0.000 0.249 171 T C 0.665 175.365 174.700 -0.001 0.000 1.096 171 T CA 0.060 62.159 62.100 -0.001 0.000 1.012 171 T CB -0.215 68.651 68.868 -0.002 0.000 0.977 171 T HN 0.031 nan 8.240 nan 0.000 0.527 172 K N 0.708 121.105 120.400 -0.005 0.000 2.211 172 K HA 0.637 4.958 4.320 0.001 0.000 0.237 172 K C -0.832 175.766 176.600 -0.002 0.000 1.002 172 K CA -0.776 55.506 56.287 -0.007 0.000 0.885 172 K CB 1.769 34.259 32.500 -0.017 0.000 1.136 172 K HN -0.042 nan 8.250 nan 0.000 0.448 173 T N 1.453 116.004 114.554 -0.005 0.000 2.861 173 T HA 0.397 4.748 4.350 0.001 0.000 0.287 173 T C -1.408 173.284 174.700 -0.014 0.000 1.003 173 T CA -0.698 61.403 62.100 0.002 0.000 0.977 173 T CB 1.101 69.973 68.868 0.007 0.000 0.996 173 T HN 0.326 nan 8.240 nan 0.000 0.448 174 L N 3.706 124.920 121.223 -0.015 0.000 2.334 174 L HA 0.871 5.211 4.340 0.001 0.000 0.276 174 L C -1.490 175.354 176.870 -0.044 0.000 1.014 174 L CA -0.909 53.907 54.840 -0.041 0.000 0.815 174 L CB 1.439 43.468 42.059 -0.049 0.000 1.268 174 L HN 0.575 nan 8.230 nan 0.000 0.428 175 L N 5.435 126.612 121.223 -0.077 0.000 2.313 175 L HA 0.692 5.033 4.340 0.001 0.000 0.283 175 L C -1.287 175.494 176.870 -0.148 0.000 1.013 175 L CA -0.271 54.510 54.840 -0.099 0.000 0.816 175 L CB 1.839 43.837 42.059 -0.103 0.000 1.236 175 L HN 0.434 nan 8.230 nan 0.000 0.419 176 V N 6.036 125.868 119.914 -0.136 0.000 2.357 176 V HA 0.420 4.540 4.120 0.001 0.000 0.284 176 V C -0.060 175.921 176.094 -0.187 0.000 1.018 176 V CA -0.715 61.500 62.300 -0.142 0.000 0.841 176 V CB 1.634 33.403 31.823 -0.089 0.000 0.991 176 V HN 0.576 nan 8.190 nan 0.000 0.437 177 V N 3.952 123.728 119.914 -0.231 0.000 2.649 177 V HA 0.524 4.644 4.120 0.001 0.000 0.292 177 V C 1.315 177.331 176.094 -0.130 0.000 1.055 177 V CA 0.693 62.829 62.300 -0.273 0.000 1.023 177 V CB 0.963 32.619 31.823 -0.277 0.000 0.992 177 V HN 1.232 nan 8.190 nan 0.000 0.480 178 G N 3.822 112.563 108.800 -0.098 0.000 2.323 178 G HA2 -0.197 3.764 3.960 0.001 0.000 0.292 178 G HA3 -0.197 3.764 3.960 0.001 0.000 0.292 178 G C 0.902 175.775 174.900 -0.045 0.000 1.040 178 G CA 0.545 45.617 45.100 -0.046 0.000 0.942 178 G HN 1.474 nan 8.290 nan 0.000 0.506 179 A N -0.704 122.083 122.820 -0.054 0.000 2.178 179 A HA 0.324 4.644 4.320 0.001 0.000 0.218 179 A C 2.446 180.015 177.584 -0.025 0.000 1.157 179 A CA 2.143 54.154 52.037 -0.042 0.000 0.689 179 A CB -0.167 18.806 19.000 -0.045 0.000 0.787 179 A HN 1.603 nan 8.150 nan 0.000 0.465 180 G N -1.003 107.785 108.800 -0.020 0.000 2.986 180 G HA2 0.396 4.356 3.960 0.001 0.000 0.213 180 G HA3 0.396 4.356 3.960 0.001 0.000 0.213 180 G C 0.764 175.657 174.900 -0.011 0.000 1.156 180 G CA 0.591 45.683 45.100 -0.012 0.000 0.763 180 G HN 0.698 nan 8.290 nan 0.000 0.547 181 G N -0.478 108.314 108.800 -0.014 0.000 2.563 181 G HA2 0.412 4.373 3.960 0.001 0.000 0.283 181 G HA3 0.412 4.373 3.960 0.001 0.000 0.283 181 G C 1.272 176.168 174.900 -0.006 0.000 1.309 181 G CA 0.168 45.261 45.100 -0.011 0.000 1.022 181 G HN 0.176 nan 8.290 nan 0.000 0.501 182 G N -0.760 108.039 108.800 -0.001 0.000 2.459 182 G HA2 -0.148 3.812 3.960 0.001 0.000 0.217 182 G HA3 -0.148 3.812 3.960 0.001 0.000 0.217 182 G C 1.644 176.551 174.900 0.011 0.000 1.183 182 G CA 0.910 46.015 45.100 0.007 0.000 0.776 182 G HN 0.335 nan 8.290 nan 0.000 0.552 183 L N 1.586 122.816 121.223 0.012 0.000 2.056 183 L HA 0.135 4.476 4.340 0.001 0.000 0.207 183 L C 3.094 179.967 176.870 0.006 0.000 1.078 183 L CA 1.558 56.409 54.840 0.018 0.000 0.749 183 L CB -1.303 40.769 42.059 0.021 0.000 0.901 183 L HN 0.263 nan 8.230 nan 0.000 0.433 184 G N -0.977 107.819 108.800 -0.006 0.000 2.446 184 G HA2 -0.310 3.651 3.960 0.001 0.000 0.217 184 G HA3 -0.310 3.651 3.960 0.001 0.000 0.217 184 G C 1.595 176.485 174.900 -0.016 0.000 1.168 184 G CA 1.565 46.654 45.100 -0.018 0.000 0.771 184 G HN 0.465 nan 8.290 nan 0.000 0.551 185 T N -1.082 113.466 114.554 -0.010 0.000 2.867 185 T HA -0.098 4.253 4.350 0.001 0.000 0.268 185 T C 2.314 177.012 174.700 -0.003 0.000 1.057 185 T CA 1.651 63.746 62.100 -0.008 0.000 1.136 185 T CB -0.216 68.649 68.868 -0.005 0.000 0.874 185 T HN 0.202 nan 8.240 nan 0.000 0.466 186 M N 2.330 121.933 119.600 0.005 0.000 2.086 186 M HA 0.165 4.646 4.480 0.001 0.000 0.261 186 M C 2.522 178.828 176.300 0.009 0.000 1.067 186 M CA 1.885 57.193 55.300 0.014 0.000 1.116 186 M CB -0.811 31.805 32.600 0.027 0.000 1.348 186 M HN 0.313 nan 8.290 nan 0.000 0.407 187 A N -0.717 122.104 122.820 0.000 0.000 1.902 187 A HA -0.102 4.219 4.320 0.001 0.000 0.217 187 A C 2.171 179.739 177.584 -0.026 0.000 1.181 187 A CA 2.021 54.050 52.037 -0.014 0.000 0.623 187 A CB -1.334 17.651 19.000 -0.024 0.000 0.818 187 A HN 0.416 nan 8.150 nan 0.000 0.443 188 V N -0.021 119.878 119.914 -0.024 0.000 2.287 188 V HA -0.338 3.782 4.120 0.001 0.000 0.248 188 V C 2.693 178.774 176.094 -0.022 0.000 1.053 188 V CA 2.362 64.647 62.300 -0.026 0.000 1.027 188 V CB -0.900 30.909 31.823 -0.023 0.000 0.646 188 V HN 0.647 nan 8.190 nan 0.000 0.447 189 Q N -0.728 119.064 119.800 -0.014 0.000 2.084 189 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 189 Q C 2.269 178.264 176.000 -0.008 0.000 0.978 189 Q CA 1.831 57.629 55.803 -0.009 0.000 0.844 189 Q CB -0.221 28.517 28.738 -0.001 0.000 0.898 189 Q HN 0.597 nan 8.270 nan 0.000 0.426 190 I N 0.445 121.012 120.570 -0.006 0.000 2.202 190 I HA -0.262 3.908 4.170 0.001 0.000 0.242 190 I C 2.445 178.534 176.117 -0.047 0.000 1.091 190 I CA 0.941 62.235 61.300 -0.011 0.000 1.368 190 I CB -0.437 37.560 38.000 -0.005 0.000 1.058 190 I HN 0.152 nan 8.210 nan 0.000 0.410 191 A N 0.952 123.740 122.820 -0.053 0.000 1.908 191 A HA -0.285 4.036 4.320 0.001 0.000 0.218 191 A C 2.331 179.887 177.584 -0.046 0.000 1.181 191 A CA 2.211 54.211 52.037 -0.062 0.000 0.627 191 A CB -0.539 18.428 19.000 -0.056 0.000 0.818 191 A HN 0.396 nan 8.150 nan 0.000 0.445 192 K N -0.258 120.121 120.400 -0.034 0.000 2.097 192 K HA 0.047 4.367 4.320 0.001 0.000 0.205 192 K C 1.872 178.457 176.600 -0.024 0.000 1.050 192 K CA 1.372 57.642 56.287 -0.028 0.000 0.938 192 K CB -0.325 32.160 32.500 -0.025 0.000 0.718 192 K HN 0.310 nan 8.250 nan 0.000 0.442 193 A N 0.367 123.174 122.820 -0.021 0.000 2.072 193 A HA 0.025 4.345 4.320 0.001 0.000 0.216 193 A C 1.874 179.449 177.584 -0.016 0.000 1.156 193 A CA 1.113 53.143 52.037 -0.012 0.000 0.701 193 A CB -0.104 18.896 19.000 0.001 0.000 0.816 193 A HN 0.305 nan 8.150 nan 0.000 0.458 194 V N -3.001 116.892 119.914 -0.036 0.000 3.477 194 V HA 0.217 4.338 4.120 0.001 0.000 0.297 194 V C 1.247 177.309 176.094 -0.054 0.000 1.433 194 V CA 1.367 63.638 62.300 -0.048 0.000 1.052 194 V CB 0.016 31.781 31.823 -0.096 0.000 0.895 194 V HN 0.587 nan 8.190 nan 0.000 0.438 195 S N -1.020 114.651 115.700 -0.048 0.000 2.727 195 S HA 0.468 4.939 4.470 0.001 0.000 0.249 195 S C 1.818 176.400 174.600 -0.029 0.000 1.079 195 S CA 1.104 59.278 58.200 -0.044 0.000 0.912 195 S CB 0.720 63.888 63.200 -0.054 0.000 0.861 195 S HN 1.850 nan 8.310 nan 0.000 0.484 196 G N 1.643 110.428 108.800 -0.025 0.000 2.179 196 G HA2 -0.078 3.882 3.960 0.001 0.000 0.260 196 G HA3 -0.078 3.882 3.960 0.001 0.000 0.260 196 G C 0.360 175.253 174.900 -0.013 0.000 0.977 196 G CA 0.150 45.240 45.100 -0.017 0.000 0.641 196 G HN 1.380 nan 8.290 nan 0.000 0.533 197 A N -0.015 122.796 122.820 -0.016 0.000 2.332 197 A HA 0.698 5.019 4.320 0.001 0.000 0.258 197 A C 0.812 178.398 177.584 0.003 0.000 1.087 197 A CA 0.972 53.004 52.037 -0.009 0.000 0.802 197 A CB 0.365 19.353 19.000 -0.019 0.000 1.042 197 A HN 0.747 nan 8.150 nan 0.000 0.489 198 T N 1.658 116.226 114.554 0.024 0.000 2.884 198 T HA 0.439 4.789 4.350 0.001 0.000 0.298 198 T C -0.045 174.688 174.700 0.056 0.000 0.998 198 T CA 0.600 62.736 62.100 0.059 0.000 1.124 198 T CB -0.083 68.853 68.868 0.114 0.000 0.931 198 T HN 0.368 nan 8.240 nan 0.000 0.531 199 I N 3.861 124.467 120.570 0.060 0.000 2.406 199 I HA 0.450 4.620 4.170 0.001 0.000 0.290 199 I C -0.354 175.820 176.117 0.094 0.000 0.999 199 I CA -0.698 60.627 61.300 0.043 0.000 1.124 199 I CB 1.499 39.499 38.000 0.001 0.000 1.289 199 I HN 0.438 nan 8.210 nan 0.000 0.441 200 I N 5.151 125.766 120.570 0.075 0.000 2.378 200 I HA 0.483 4.654 4.170 0.001 0.000 0.291 200 I C 0.477 176.605 176.117 0.018 0.000 0.992 200 I CA -0.387 60.969 61.300 0.093 0.000 1.154 200 I CB 1.818 39.854 38.000 0.060 0.000 1.315 200 I HN 0.621 nan 8.210 nan 0.000 0.448 201 G N 5.145 113.957 108.800 0.020 0.000 2.379 201 G HA2 0.572 4.533 3.960 0.001 0.000 0.327 201 G HA3 0.572 4.533 3.960 0.001 0.000 0.327 201 G C -1.378 173.509 174.900 -0.022 0.000 1.145 201 G CA -0.454 44.634 45.100 -0.020 0.000 0.905 201 G HN 0.383 nan 8.290 nan 0.000 0.466 202 V N 2.050 121.924 119.914 -0.067 0.000 2.680 202 V HA 0.762 4.883 4.120 0.001 0.000 0.309 202 V C -1.298 174.772 176.094 -0.039 0.000 1.052 202 V CA -0.667 61.605 62.300 -0.047 0.000 0.908 202 V CB 2.031 33.805 31.823 -0.082 0.000 1.001 202 V HN 0.822 nan 8.190 nan 0.000 0.431 203 D N 2.004 122.408 120.400 0.007 0.000 2.759 203 D HA 0.387 5.027 4.640 0.001 0.000 0.321 203 D C -0.116 176.207 176.300 0.038 0.000 1.267 203 D CA 0.304 54.313 54.000 0.014 0.000 0.933 203 D CB 2.565 43.366 40.800 0.002 0.000 1.431 203 D HN 0.554 nan 8.370 nan 0.000 0.504 204 V N -1.381 118.552 119.914 0.033 0.000 3.380 204 V HA 0.552 4.672 4.120 0.001 0.000 0.307 204 V C 0.253 176.362 176.094 0.025 0.000 1.434 204 V CA -0.034 62.288 62.300 0.037 0.000 1.075 204 V CB 0.037 31.884 31.823 0.040 0.000 0.954 204 V HN 0.267 nan 8.190 nan 0.000 0.444 205 R N -0.165 120.346 120.500 0.018 0.000 2.740 205 R HA 0.499 4.840 4.340 0.001 0.000 0.273 205 R C 0.193 176.501 176.300 0.013 0.000 0.998 205 R CA -0.603 55.505 56.100 0.014 0.000 0.900 205 R CB 2.225 32.530 30.300 0.008 0.000 1.223 205 R HN 0.099 nan 8.270 nan 0.000 0.466 206 E N 1.365 121.572 120.200 0.012 0.000 2.070 206 E HA -0.262 4.089 4.350 0.001 0.000 0.197 206 E C 1.007 177.612 176.600 0.007 0.000 1.004 206 E CA 1.663 58.069 56.400 0.011 0.000 0.805 206 E CB 0.207 29.913 29.700 0.009 0.000 0.744 206 E HN 0.529 nan 8.360 nan 0.000 0.451 207 E N 0.129 120.332 120.200 0.005 0.000 2.077 207 E HA -0.182 4.169 4.350 0.001 0.000 0.193 207 E C 2.068 178.669 176.600 0.002 0.000 0.989 207 E CA 0.828 57.230 56.400 0.003 0.000 0.800 207 E CB -0.083 29.618 29.700 0.002 0.000 0.746 207 E HN 0.230 nan 8.360 nan 0.000 0.452 208 A N 0.768 123.589 122.820 0.002 0.000 1.877 208 A HA -0.154 4.166 4.320 0.001 0.000 0.216 208 A C 2.468 180.052 177.584 0.001 0.000 1.186 208 A CA 1.216 53.253 52.037 0.000 0.000 0.620 208 A CB -0.717 18.283 19.000 0.000 0.000 0.822 208 A HN 0.133 nan 8.150 nan 0.000 0.443 209 V N 0.001 119.918 119.914 0.005 0.000 2.392 209 V HA -0.256 3.864 4.120 0.001 0.000 0.249 209 V C 2.585 178.681 176.094 0.004 0.000 1.059 209 V CA 2.462 64.767 62.300 0.008 0.000 1.051 209 V CB -0.715 31.117 31.823 0.015 0.000 0.658 209 V HN 0.655 nan 8.190 nan 0.000 0.455 210 E N 0.382 120.584 120.200 0.003 0.000 2.072 210 E HA -0.110 4.241 4.350 0.001 0.000 0.191 210 E C 2.209 178.807 176.600 -0.004 0.000 0.985 210 E CA 1.392 57.792 56.400 -0.000 0.000 0.801 210 E CB -0.498 29.202 29.700 0.000 0.000 0.750 210 E HN 0.525 nan 8.360 nan 0.000 0.452 211 A N 0.632 123.450 122.820 -0.004 0.000 1.933 211 A HA -0.093 4.228 4.320 0.001 0.000 0.218 211 A C 2.387 179.966 177.584 -0.008 0.000 1.175 211 A CA 1.993 54.026 52.037 -0.006 0.000 0.628 211 A CB -0.892 18.105 19.000 -0.005 0.000 0.814 211 A HN 0.338 nan 8.150 nan 0.000 0.444 212 A N -0.388 122.427 122.820 -0.008 0.000 1.933 212 A HA -0.127 4.193 4.320 0.001 0.000 0.218 212 A C 2.067 179.642 177.584 -0.014 0.000 1.175 212 A CA 2.272 54.302 52.037 -0.011 0.000 0.628 212 A CB -0.353 18.641 19.000 -0.010 0.000 0.814 212 A HN 0.437 nan 8.150 nan 0.000 0.444 213 K N 0.034 120.427 120.400 -0.012 0.000 2.025 213 K HA -0.041 4.280 4.320 0.001 0.000 0.207 213 K C 2.033 178.620 176.600 -0.023 0.000 1.049 213 K CA 1.527 57.802 56.287 -0.020 0.000 0.933 213 K CB -0.291 32.199 32.500 -0.016 0.000 0.714 213 K HN 0.381 nan 8.250 nan 0.000 0.438 214 R N -0.376 120.114 120.500 -0.017 0.000 2.152 214 R HA 0.020 4.361 4.340 0.001 0.000 0.232 214 R C 2.074 178.365 176.300 -0.016 0.000 1.117 214 R CA 1.089 57.180 56.100 -0.016 0.000 0.981 214 R CB -0.300 29.993 30.300 -0.011 0.000 0.870 214 R HN 0.268 nan 8.270 nan 0.000 0.451 215 A N -0.583 122.228 122.820 -0.016 0.000 2.066 215 A HA 0.108 4.428 4.320 0.001 0.000 0.218 215 A C 1.579 179.151 177.584 -0.019 0.000 1.157 215 A CA 1.396 53.424 52.037 -0.015 0.000 0.670 215 A CB -0.089 18.903 19.000 -0.014 0.000 0.804 215 A HN 0.454 nan 8.150 nan 0.000 0.453 216 G N -2.937 105.848 108.800 -0.026 0.000 2.273 216 G HA2 0.259 4.220 3.960 0.001 0.000 0.162 216 G HA3 0.259 4.220 3.960 0.001 0.000 0.162 216 G C 0.333 175.208 174.900 -0.042 0.000 1.006 216 G CA 0.018 45.098 45.100 -0.033 0.000 0.704 216 G HN 1.391 nan 8.290 nan 0.000 0.487 217 A N 0.668 123.466 122.820 -0.036 0.000 2.540 217 A HA 0.473 4.794 4.320 0.001 0.000 0.239 217 A C 1.235 178.772 177.584 -0.078 0.000 1.061 217 A CA 0.989 53.005 52.037 -0.035 0.000 0.758 217 A CB 0.259 19.252 19.000 -0.013 0.000 0.991 217 A HN 0.217 nan 8.150 nan 0.000 0.502 218 D N 0.130 120.466 120.400 -0.106 0.000 2.194 218 D HA 0.019 4.660 4.640 0.001 0.000 0.204 218 D C -0.497 175.475 176.300 -0.547 0.000 0.964 218 D CA 1.776 55.591 54.000 -0.308 0.000 0.846 218 D CB 0.055 40.682 40.800 -0.287 0.000 0.962 218 D HN 0.641 nan 8.370 nan 0.000 0.490 219 Y N -0.752 119.541 120.300 -0.012 0.000 2.534 219 Y HA 0.349 4.899 4.550 0.001 0.000 0.345 219 Y C -0.156 175.738 175.900 -0.010 0.000 1.031 219 Y CA -1.317 56.779 58.100 -0.008 0.000 1.022 219 Y CB 2.102 40.559 38.460 -0.005 0.000 1.292 219 Y HN -0.329 nan 8.280 nan 0.000 0.459 220 V N 0.665 120.668 119.914 0.148 0.000 2.823 220 V HA 0.775 4.895 4.120 0.001 0.000 0.312 220 V C -0.926 175.215 176.094 0.079 0.000 1.072 220 V CA -1.039 61.310 62.300 0.080 0.000 0.937 220 V CB 2.321 34.169 31.823 0.041 0.000 1.013 220 V HN 0.694 nan 8.190 nan 0.000 0.430 221 I N 2.771 123.374 120.570 0.056 0.000 2.499 221 I HA 0.441 4.612 4.170 0.001 0.000 0.288 221 I C -0.844 175.304 176.117 0.051 0.000 1.048 221 I CA -0.484 60.850 61.300 0.057 0.000 1.062 221 I CB 2.170 40.208 38.000 0.063 0.000 1.238 221 I HN 0.738 nan 8.210 nan 0.000 0.426 222 N N 4.865 123.594 118.700 0.049 0.000 2.558 222 N HA 0.301 5.041 4.740 0.001 0.000 0.233 222 N C 0.606 176.149 175.510 0.055 0.000 1.038 222 N CA -0.146 52.931 53.050 0.045 0.000 0.934 222 N CB 1.756 40.264 38.487 0.035 0.000 1.175 222 N HN 0.787 nan 8.380 nan 0.000 0.512 223 A N 2.490 125.355 122.820 0.074 0.000 2.225 223 A HA -0.053 4.267 4.320 0.001 0.000 0.215 223 A C 1.824 179.444 177.584 0.060 0.000 1.164 223 A CA 1.002 53.092 52.037 0.088 0.000 0.710 223 A CB -0.060 19.026 19.000 0.144 0.000 0.780 223 A HN 0.612 nan 8.150 nan 0.000 0.473 224 S N -0.998 114.730 115.700 0.047 0.000 2.478 224 S HA 0.080 4.550 4.470 0.001 0.000 0.222 224 S C 1.764 176.381 174.600 0.028 0.000 1.008 224 S CA 0.775 58.995 58.200 0.034 0.000 0.928 224 S CB -0.041 63.176 63.200 0.028 0.000 0.781 224 S HN 0.516 nan 8.310 nan 0.000 0.518 225 M N 0.183 119.801 119.600 0.030 0.000 2.718 225 M HA 0.307 4.788 4.480 0.001 0.000 0.259 225 M C 0.086 176.402 176.300 0.026 0.000 1.240 225 M CA 0.961 56.276 55.300 0.025 0.000 1.210 225 M CB -0.620 31.995 32.600 0.025 0.000 1.281 225 M HN 0.115 nan 8.290 nan 0.000 0.515 226 Q N 0.459 120.278 119.800 0.032 0.000 2.301 226 Q HA 0.261 4.602 4.340 0.001 0.000 0.267 226 Q C -1.123 174.899 176.000 0.037 0.000 1.035 226 Q CA -0.349 55.473 55.803 0.031 0.000 0.856 226 Q CB 1.635 30.393 28.738 0.033 0.000 1.337 226 Q HN 0.094 nan 8.270 nan 0.000 0.450 227 D N 2.284 122.702 120.400 0.030 0.000 2.382 227 D HA 0.035 4.676 4.640 0.001 0.000 0.259 227 D C -1.400 174.928 176.300 0.046 0.000 1.224 227 D CA -1.235 52.783 54.000 0.029 0.000 0.894 227 D CB 0.944 41.754 40.800 0.018 0.000 1.127 227 D HN 0.230 nan 8.370 nan 0.000 0.487 228 P HA -0.171 nan 4.420 nan 0.000 0.216 228 P C 1.567 178.936 177.300 0.115 0.000 1.153 228 P CA 0.961 64.136 63.100 0.125 0.000 0.848 228 P CB 0.209 32.051 31.700 0.237 0.000 0.787 229 L N -0.621 120.648 121.223 0.077 0.000 2.083 229 L HA -0.122 4.219 4.340 0.001 0.000 0.209 229 L C 2.829 179.726 176.870 0.046 0.000 1.083 229 L CA 1.521 56.401 54.840 0.068 0.000 0.752 229 L CB -1.190 40.888 42.059 0.033 0.000 0.899 229 L HN -0.043 nan 8.230 nan 0.000 0.433 230 A N -0.511 122.329 122.820 0.032 0.000 1.873 230 A HA -0.168 4.153 4.320 0.001 0.000 0.215 230 A C 2.272 179.864 177.584 0.012 0.000 1.186 230 A CA 1.244 53.292 52.037 0.019 0.000 0.616 230 A CB -0.326 18.683 19.000 0.015 0.000 0.823 230 A HN 0.264 nan 8.150 nan 0.000 0.442 231 E N 0.071 120.283 120.200 0.019 0.000 2.077 231 E HA -0.135 4.215 4.350 0.001 0.000 0.193 231 E C 1.936 178.525 176.600 -0.019 0.000 0.989 231 E CA 0.983 57.384 56.400 0.003 0.000 0.800 231 E CB -0.352 29.360 29.700 0.019 0.000 0.746 231 E HN 0.705 nan 8.360 nan 0.000 0.452 232 I N 0.758 121.334 120.570 0.010 0.000 2.226 232 I HA -0.281 3.890 4.170 0.001 0.000 0.245 232 I C 2.440 178.542 176.117 -0.025 0.000 1.100 232 I CA 0.930 62.228 61.300 -0.004 0.000 1.374 232 I CB -0.144 37.888 38.000 0.053 0.000 1.057 232 I HN -0.033 nan 8.210 nan 0.000 0.413 233 R N 0.390 120.886 120.500 -0.006 0.000 2.092 233 R HA -0.128 4.212 4.340 0.001 0.000 0.231 233 R C 2.263 178.542 176.300 -0.035 0.000 1.119 233 R CA 1.122 57.214 56.100 -0.012 0.000 0.970 233 R CB -0.798 29.504 30.300 0.003 0.000 0.864 233 R HN 0.400 nan 8.270 nan 0.000 0.440 234 R N 0.774 121.249 120.500 -0.042 0.000 2.070 234 R HA -0.057 4.284 4.340 0.001 0.000 0.233 234 R C 2.364 178.602 176.300 -0.102 0.000 1.137 234 R CA 1.415 57.481 56.100 -0.056 0.000 0.945 234 R CB -0.303 29.969 30.300 -0.046 0.000 0.845 234 R HN 0.122 nan 8.270 nan 0.000 0.430 235 I N 0.564 121.035 120.570 -0.165 0.000 2.208 235 I HA -0.248 3.922 4.170 0.001 0.000 0.245 235 I C 1.995 177.978 176.117 -0.223 0.000 1.097 235 I CA 1.905 63.019 61.300 -0.311 0.000 1.363 235 I CB -0.418 37.293 38.000 -0.483 0.000 1.051 235 I HN 0.392 nan 8.210 nan 0.000 0.413 236 T N -2.354 112.120 114.554 -0.134 0.000 3.219 236 T HA 0.121 4.472 4.350 0.001 0.000 0.249 236 T C 0.488 175.158 174.700 -0.050 0.000 1.099 236 T CA -0.227 61.825 62.100 -0.079 0.000 0.988 236 T CB -0.424 68.415 68.868 -0.049 0.000 0.999 236 T HN 0.448 nan 8.240 nan 0.000 0.550 237 E N 0.871 121.039 120.200 -0.053 0.000 2.297 237 E HA -0.234 4.116 4.350 0.001 0.000 0.228 237 E C 0.352 176.941 176.600 -0.019 0.000 1.213 237 E CA 0.287 56.668 56.400 -0.032 0.000 0.712 237 E CB -2.297 27.388 29.700 -0.024 0.000 1.202 237 E HN 0.647 nan 8.360 nan 0.000 0.376 238 S N -2.538 113.151 115.700 -0.018 0.000 2.929 238 S HA -0.324 4.147 4.470 0.001 0.000 0.271 238 S C 1.253 175.852 174.600 -0.001 0.000 1.295 238 S CA 1.890 60.087 58.200 -0.006 0.000 1.277 238 S CB -0.798 62.400 63.200 -0.003 0.000 1.557 238 S HN 0.560 nan 8.310 nan 0.000 0.666 239 K N 1.745 122.141 120.400 -0.006 0.000 2.167 239 K HA 0.273 4.593 4.320 0.001 0.000 0.203 239 K C 1.148 177.751 176.600 0.005 0.000 1.052 239 K CA 1.211 57.498 56.287 -0.001 0.000 0.956 239 K CB -0.184 32.313 32.500 -0.005 0.000 0.735 239 K HN 0.836 nan 8.250 nan 0.000 0.451 240 G N 0.265 109.067 108.800 0.003 0.000 2.655 240 G HA2 -0.188 3.772 3.960 0.001 0.000 0.680 240 G HA3 -0.188 3.772 3.960 0.001 0.000 0.680 240 G C -0.591 174.312 174.900 0.005 0.000 1.302 240 G CA -0.421 44.687 45.100 0.015 0.000 0.872 240 G HN 0.403 nan 8.290 nan 0.000 0.540 241 V N -2.230 117.690 119.914 0.010 0.000 2.743 241 V HA 0.670 4.790 4.120 0.001 0.000 0.301 241 V C 0.914 176.999 176.094 -0.014 0.000 1.057 241 V CA 0.270 62.566 62.300 -0.005 0.000 1.006 241 V CB 1.859 33.676 31.823 -0.009 0.000 1.024 241 V HN 0.710 nan 8.190 nan 0.000 0.473 242 D N 2.083 122.468 120.400 -0.024 0.000 2.347 242 D HA 0.338 4.978 4.640 0.001 0.000 0.213 242 D C 0.617 176.888 176.300 -0.049 0.000 0.985 242 D CA 1.490 55.471 54.000 -0.031 0.000 0.879 242 D CB 0.999 41.783 40.800 -0.027 0.000 0.919 242 D HN 0.922 nan 8.370 nan 0.000 0.526 243 A N 0.145 122.929 122.820 -0.060 0.000 2.594 243 A HA 0.503 4.823 4.320 0.001 0.000 0.296 243 A C -1.397 176.108 177.584 -0.131 0.000 1.061 243 A CA -0.571 51.410 52.037 -0.093 0.000 0.689 243 A CB 1.680 20.627 19.000 -0.088 0.000 1.280 243 A HN -0.083 nan 8.150 nan 0.000 0.406 244 V N 2.123 121.899 119.914 -0.229 0.000 2.588 244 V HA 0.519 4.640 4.120 0.001 0.000 0.304 244 V C -0.673 175.163 176.094 -0.429 0.000 1.042 244 V CA -0.244 61.840 62.300 -0.360 0.000 0.877 244 V CB 1.746 33.217 31.823 -0.588 0.000 0.996 244 V HN 0.721 nan 8.190 nan 0.000 0.425 245 I N 3.693 124.079 120.570 -0.307 0.000 2.354 245 I HA 0.389 4.559 4.170 0.001 0.000 0.286 245 I C -0.843 175.153 176.117 -0.202 0.000 1.007 245 I CA -0.182 60.987 61.300 -0.219 0.000 1.167 245 I CB 1.591 39.516 38.000 -0.124 0.000 1.320 245 I HN 0.535 nan 8.210 nan 0.000 0.458 246 D N 8.328 128.632 120.400 -0.161 0.000 2.477 246 D HA 0.336 4.977 4.640 0.001 0.000 0.239 246 D C -0.648 175.721 176.300 0.116 0.000 1.102 246 D CA -0.300 53.697 54.000 -0.004 0.000 0.901 246 D CB 0.709 41.588 40.800 0.132 0.000 1.026 246 D HN 0.317 nan 8.370 nan 0.000 0.515 247 L N 3.455 124.713 121.223 0.059 0.000 2.290 247 L HA 0.260 4.601 4.340 0.001 0.000 0.284 247 L C 0.957 177.853 176.870 0.044 0.000 1.078 247 L CA -0.506 54.376 54.840 0.069 0.000 0.815 247 L CB 0.464 42.542 42.059 0.032 0.000 1.162 247 L HN 0.390 nan 8.230 nan 0.000 0.435 248 N N 2.792 121.503 118.700 0.019 0.000 2.726 248 N HA -0.237 4.503 4.740 0.001 0.000 0.253 248 N C -0.536 174.875 175.510 -0.164 0.000 1.059 248 N CA 0.509 53.477 53.050 -0.136 0.000 0.701 248 N CB -0.681 37.737 38.487 -0.115 0.000 0.899 248 N HN 0.567 nan 8.380 nan 0.000 0.548 249 Y N -0.444 119.923 120.300 0.112 0.000 2.459 249 Y HA 0.443 4.994 4.550 0.001 0.000 0.349 249 Y C 1.105 177.068 175.900 0.106 0.000 1.266 249 Y CA -0.255 57.931 58.100 0.144 0.000 1.483 249 Y CB 0.292 38.881 38.460 0.215 0.000 1.362 249 Y HN 0.299 nan 8.280 nan 0.000 0.628 250 S N -0.755 115.115 115.700 0.283 0.000 2.720 250 S HA 0.251 4.722 4.470 0.001 0.000 0.287 250 S C 0.562 175.347 174.600 0.308 0.000 1.168 250 S CA -0.408 57.865 58.200 0.121 0.000 0.832 250 S CB 1.520 64.628 63.200 -0.155 0.000 1.166 250 S HN 0.906 nan 8.310 nan 0.000 0.493 251 E N 0.613 120.981 120.200 0.280 0.000 2.118 251 E HA -0.188 4.162 4.350 0.001 0.000 0.195 251 E C 1.165 177.856 176.600 0.152 0.000 0.992 251 E CA 1.104 57.649 56.400 0.242 0.000 0.804 251 E CB -0.048 29.787 29.700 0.225 0.000 0.741 251 E HN 0.459 nan 8.360 nan 0.000 0.458 252 K N 0.072 120.541 120.400 0.115 0.000 2.031 252 K HA -0.089 4.231 4.320 0.001 0.000 0.205 252 K C 2.500 179.169 176.600 0.115 0.000 1.049 252 K CA 1.770 58.108 56.287 0.084 0.000 0.939 252 K CB -1.021 31.514 32.500 0.057 0.000 0.717 252 K HN 0.380 nan 8.250 nan 0.000 0.438 253 T N 0.505 115.181 114.554 0.203 0.000 2.720 253 T HA -0.107 4.243 4.350 0.001 0.000 0.268 253 T C 2.164 177.053 174.700 0.315 0.000 1.037 253 T CA 1.131 63.444 62.100 0.356 0.000 1.144 253 T CB -0.582 68.544 68.868 0.431 0.000 0.864 253 T HN 0.084 nan 8.240 nan 0.000 0.444 254 L N 1.916 123.275 121.223 0.227 0.000 2.201 254 L HA -0.023 4.318 4.340 0.001 0.000 0.212 254 L C 3.081 179.968 176.870 0.028 0.000 1.105 254 L CA 1.400 56.279 54.840 0.065 0.000 0.775 254 L CB -0.710 41.364 42.059 0.025 0.000 0.913 254 L HN 0.527 nan 8.230 nan 0.000 0.440 255 S N -1.829 113.912 115.700 0.069 0.000 2.501 255 S HA 0.021 4.492 4.470 0.001 0.000 0.220 255 S C 1.600 176.223 174.600 0.037 0.000 0.997 255 S CA 0.253 58.493 58.200 0.067 0.000 0.919 255 S CB 0.105 63.339 63.200 0.057 0.000 0.778 255 S HN 0.155 nan 8.310 nan 0.000 0.523 256 V N -0.044 119.850 119.914 -0.034 0.000 2.602 256 V HA 0.155 4.276 4.120 0.001 0.000 0.235 256 V C 1.880 177.873 176.094 -0.169 0.000 1.087 256 V CA 0.667 62.856 62.300 -0.184 0.000 1.117 256 V CB -1.050 30.495 31.823 -0.463 0.000 0.820 256 V HN 0.416 nan 8.190 nan 0.000 0.490 257 Y N 0.637 121.050 120.300 0.189 0.000 2.333 257 Y HA -0.099 4.451 4.550 0.001 0.000 0.290 257 Y C -0.256 175.828 175.900 0.306 0.000 1.144 257 Y CA 1.192 59.450 58.100 0.263 0.000 1.228 257 Y CB -1.649 37.012 38.460 0.335 0.000 0.985 257 Y HN 0.387 nan 8.280 nan 0.000 0.542 258 P HA -0.150 nan 4.420 nan 0.000 0.222 258 P C 0.798 178.198 177.300 0.167 0.000 1.147 258 P CA 1.563 64.711 63.100 0.080 0.000 0.790 258 P CB -0.006 31.522 31.700 -0.287 0.000 0.780 259 K N -0.697 119.839 120.400 0.226 0.000 2.442 259 K HA 0.046 4.366 4.320 0.001 0.000 0.198 259 K C 1.734 178.430 176.600 0.159 0.000 1.042 259 K CA 0.937 57.352 56.287 0.212 0.000 0.958 259 K CB -0.236 32.351 32.500 0.145 0.000 0.766 259 K HN 0.088 nan 8.250 nan 0.000 0.474 260 A N 0.904 123.833 122.820 0.182 0.000 2.218 260 A HA 0.115 4.436 4.320 0.001 0.000 0.209 260 A C 0.706 178.356 177.584 0.111 0.000 1.168 260 A CA -0.075 52.054 52.037 0.154 0.000 0.804 260 A CB -0.096 19.035 19.000 0.219 0.000 0.834 260 A HN 0.100 nan 8.150 nan 0.000 0.482 261 L N 0.772 122.059 121.223 0.108 0.000 2.453 261 L HA 0.339 4.680 4.340 0.001 0.000 0.272 261 L C 0.927 177.817 176.870 0.034 0.000 1.182 261 L CA -0.416 54.454 54.840 0.050 0.000 0.858 261 L CB 0.646 42.706 42.059 0.002 0.000 1.120 261 L HN 0.304 nan 8.230 nan 0.000 0.474 262 A N 4.321 127.148 122.820 0.012 0.000 2.259 262 A HA 0.370 4.691 4.320 0.001 0.000 0.278 262 A C 0.031 177.615 177.584 0.001 0.000 1.107 262 A CA -0.588 51.454 52.037 0.009 0.000 0.828 262 A CB 0.309 19.309 19.000 -0.000 0.000 1.111 262 A HN 0.710 nan 8.150 nan 0.000 0.498 263 K N 0.352 120.754 120.400 0.004 0.000 2.436 263 K HA 0.142 4.462 4.320 0.001 0.000 0.275 263 K C 0.013 176.606 176.600 -0.013 0.000 0.999 263 K CA 0.521 56.808 56.287 0.000 0.000 0.980 263 K CB 0.161 32.664 32.500 0.005 0.000 0.919 263 K HN 0.698 nan 8.250 nan 0.000 0.484 264 Q N -1.227 118.560 119.800 -0.021 0.000 2.362 264 Q HA -0.168 4.173 4.340 0.001 0.000 0.220 264 Q C 0.341 176.313 176.000 -0.047 0.000 0.713 264 Q CA 0.678 56.463 55.803 -0.030 0.000 1.345 264 Q CB -1.687 27.040 28.738 -0.019 0.000 1.570 264 Q HN 0.917 nan 8.270 nan 0.000 0.701 265 G N 1.116 109.882 108.800 -0.056 0.000 2.491 265 G HA2 0.267 4.228 3.960 0.001 0.000 0.242 265 G HA3 0.267 4.228 3.960 0.001 0.000 0.242 265 G C -0.261 174.572 174.900 -0.111 0.000 1.266 265 G CA -0.214 44.844 45.100 -0.070 0.000 0.844 265 G HN 0.024 nan 8.290 nan 0.000 0.571 266 K N 1.020 121.361 120.400 -0.098 0.000 2.307 266 K HA 0.170 4.490 4.320 0.001 0.000 0.263 266 K C -1.570 174.969 176.600 -0.101 0.000 0.973 266 K CA -0.644 55.580 56.287 -0.104 0.000 0.846 266 K CB 2.190 34.649 32.500 -0.068 0.000 1.100 266 K HN 0.538 nan 8.250 nan 0.000 0.438 267 Y N 3.168 123.324 120.300 -0.239 0.000 2.518 267 Y HA 0.149 4.700 4.550 0.001 0.000 0.344 267 Y C -0.513 175.374 175.900 -0.023 0.000 0.982 267 Y CA -0.674 57.339 58.100 -0.145 0.000 1.234 267 Y CB 0.693 39.011 38.460 -0.236 0.000 1.114 267 Y HN 0.229 nan 8.280 nan 0.000 0.515 268 V N 8.212 128.050 119.914 -0.127 0.000 2.353 268 V HA 0.214 4.335 4.120 0.001 0.000 0.264 268 V C 0.004 176.118 176.094 0.033 0.000 1.049 268 V CA -0.247 62.047 62.300 -0.010 0.000 0.896 268 V CB 0.247 32.041 31.823 -0.048 0.000 1.025 268 V HN 0.753 nan 8.190 nan 0.000 0.475 269 M N 5.449 125.159 119.600 0.184 0.000 2.209 269 M HA 0.630 5.111 4.480 0.001 0.000 0.355 269 M C -0.883 175.559 176.300 0.237 0.000 1.171 269 M CA -0.425 55.020 55.300 0.242 0.000 1.069 269 M CB 1.918 34.612 32.600 0.157 0.000 1.622 269 M HN 0.339 nan 8.290 nan 0.000 0.459 270 V N 2.146 122.265 119.914 0.341 0.000 2.623 270 V HA 0.986 5.107 4.120 0.001 0.000 0.304 270 V C 0.103 176.414 176.094 0.362 0.000 1.054 270 V CA -0.411 62.066 62.300 0.296 0.000 0.882 270 V CB 1.582 33.510 31.823 0.174 0.000 1.002 270 V HN 1.107 nan 8.190 nan 0.000 0.424 271 G N 3.086 112.089 108.800 0.339 0.000 2.357 271 G HA2 0.212 4.173 3.960 0.001 0.000 0.289 271 G HA3 0.212 4.173 3.960 0.001 0.000 0.289 271 G C -1.016 174.032 174.900 0.248 0.000 1.302 271 G CA -0.517 44.681 45.100 0.163 0.000 0.936 271 G HN 0.663 nan 8.290 nan 0.000 0.513 272 L N -0.282 121.001 121.223 0.100 0.000 3.429 272 L HA 0.365 4.705 4.340 0.001 0.000 0.311 272 L C 0.349 177.290 176.870 0.119 0.000 1.274 272 L CA -0.281 54.648 54.840 0.149 0.000 1.037 272 L CB 0.547 42.650 42.059 0.073 0.000 1.433 272 L HN 0.433 nan 8.230 nan 0.000 0.614 273 F N 1.654 121.521 119.950 -0.139 0.000 2.518 273 F HA 0.352 4.879 4.527 0.001 0.000 0.359 273 F C 1.366 177.246 175.800 0.133 0.000 1.118 273 F CA -0.486 57.476 58.000 -0.064 0.000 1.287 273 F CB 1.026 39.887 39.000 -0.232 0.000 1.132 273 F HN -0.027 nan 8.300 nan 0.000 0.587 274 G N 5.137 113.308 108.800 -1.048 0.000 2.778 274 G HA2 0.481 4.441 3.960 0.001 0.000 0.287 274 G HA3 0.481 4.441 3.960 0.001 0.000 0.287 274 G C -0.679 173.845 174.900 -0.628 0.000 0.747 274 G CA 0.287 44.972 45.100 -0.692 0.000 1.961 274 G HN 0.923 nan 8.290 nan 0.000 0.539 275 A N 2.444 125.190 122.820 -0.123 0.000 2.556 275 A HA 0.767 5.088 4.320 0.001 0.000 0.294 275 A C -1.003 176.612 177.584 0.051 0.000 1.091 275 A CA -0.856 51.232 52.037 0.086 0.000 0.704 275 A CB 1.822 21.080 19.000 0.430 0.000 1.300 275 A HN 0.399 nan 8.150 nan 0.000 0.406 276 D N 0.524 120.939 120.400 0.025 0.000 2.252 276 D HA 0.462 5.102 4.640 0.001 0.000 0.245 276 D C -0.942 175.335 176.300 -0.038 0.000 1.009 276 D CA -0.283 53.705 54.000 -0.021 0.000 0.870 276 D CB 2.281 43.072 40.800 -0.016 0.000 1.251 276 D HN 0.362 nan 8.370 nan 0.000 0.460 277 L N 2.107 123.265 121.223 -0.109 0.000 2.290 277 L HA 0.274 4.615 4.340 0.001 0.000 0.284 277 L C -0.925 175.896 176.870 -0.083 0.000 1.078 277 L CA 0.029 54.751 54.840 -0.198 0.000 0.815 277 L CB 0.517 42.344 42.059 -0.387 0.000 1.162 277 L HN 0.362 nan 8.230 nan 0.000 0.435 278 H N 4.204 123.186 119.070 -0.146 0.000 2.823 278 H HA 0.533 5.090 4.556 0.001 0.000 0.332 278 H C -2.021 173.339 175.328 0.053 0.000 0.980 278 H CA -0.295 55.721 56.048 -0.053 0.000 1.286 278 H CB 0.740 30.488 29.762 -0.024 0.000 1.541 278 H HN 0.609 nan 8.280 nan 0.000 0.521 279 Y N 3.128 123.171 120.300 -0.428 0.000 2.519 279 Y HA 0.208 4.759 4.550 0.001 0.000 0.336 279 Y C -1.060 174.739 175.900 -0.169 0.000 1.089 279 Y CA -1.024 56.930 58.100 -0.243 0.000 1.025 279 Y CB 1.003 39.361 38.460 -0.168 0.000 1.318 279 Y HN 0.755 nan 8.280 nan 0.000 0.452 280 H N 3.947 122.709 119.070 -0.514 0.000 3.026 280 H HA 0.367 4.923 4.556 0.001 0.000 0.289 280 H C 0.908 176.153 175.328 -0.138 0.000 1.022 280 H CA 0.665 56.521 56.048 -0.320 0.000 1.477 280 H CB 1.184 30.743 29.762 -0.337 0.000 1.510 280 H HN 0.846 nan 8.280 nan 0.000 0.535 281 A N 7.223 129.870 122.820 -0.288 0.000 1.903 281 A HA -0.169 4.152 4.320 0.001 0.000 0.219 281 A C -0.309 177.163 177.584 -0.186 0.000 1.191 281 A CA 1.598 53.528 52.037 -0.177 0.000 0.638 281 A CB -1.402 17.496 19.000 -0.171 0.000 0.823 281 A HN 0.668 nan 8.150 nan 0.000 0.451 282 P HA -0.157 nan 4.420 nan 0.000 0.217 282 P C 1.353 178.614 177.300 -0.065 0.000 1.148 282 P CA 0.972 63.952 63.100 -0.200 0.000 0.828 282 P CB -0.170 31.380 31.700 -0.251 0.000 0.783 283 L N -1.720 119.480 121.223 -0.037 0.000 2.093 283 L HA -0.144 4.197 4.340 0.001 0.000 0.208 283 L C 2.367 179.325 176.870 0.147 0.000 1.085 283 L CA 1.325 56.207 54.840 0.071 0.000 0.755 283 L CB -0.810 41.273 42.059 0.040 0.000 0.904 283 L HN -0.028 nan 8.230 nan 0.000 0.435 284 I N -0.014 120.662 120.570 0.176 0.000 2.202 284 I HA -0.244 3.926 4.170 0.001 0.000 0.242 284 I C 2.813 178.975 176.117 0.076 0.000 1.091 284 I CA 1.875 63.278 61.300 0.172 0.000 1.368 284 I CB -0.624 37.506 38.000 0.217 0.000 1.058 284 I HN 0.407 nan 8.210 nan 0.000 0.410 285 T N -0.227 114.351 114.554 0.041 0.000 2.777 285 T HA -0.079 4.271 4.350 0.001 0.000 0.266 285 T C 1.912 176.621 174.700 0.016 0.000 1.040 285 T CA 0.859 62.970 62.100 0.018 0.000 1.141 285 T CB -0.735 68.132 68.868 -0.002 0.000 0.868 285 T HN 0.234 nan 8.240 nan 0.000 0.444 286 L N 0.856 122.090 121.223 0.017 0.000 2.131 286 L HA 0.011 4.351 4.340 0.001 0.000 0.210 286 L C 2.592 179.475 176.870 0.023 0.000 1.092 286 L CA 1.178 56.029 54.840 0.018 0.000 0.759 286 L CB -0.321 41.750 42.059 0.020 0.000 0.903 286 L HN 0.311 nan 8.230 nan 0.000 0.435 287 S N -1.701 114.019 115.700 0.034 0.000 2.539 287 S HA 0.056 4.527 4.470 0.001 0.000 0.221 287 S C 0.382 174.988 174.600 0.011 0.000 0.987 287 S CA -0.258 57.959 58.200 0.027 0.000 0.929 287 S CB 0.267 63.494 63.200 0.044 0.000 0.832 287 S HN 0.321 nan 8.310 nan 0.000 0.492 288 E N 1.277 121.484 120.200 0.011 0.000 2.440 288 E HA -0.209 4.142 4.350 0.001 0.000 0.246 288 E C 0.050 176.635 176.600 -0.025 0.000 1.165 288 E CA 0.445 56.845 56.400 -0.001 0.000 0.726 288 E CB -1.681 28.017 29.700 -0.003 0.000 1.271 288 E HN 0.712 nan 8.360 nan 0.000 0.397 289 I N -2.277 118.269 120.570 -0.039 0.000 2.945 289 I HA 0.245 4.416 4.170 0.001 0.000 0.292 289 I C 0.390 176.410 176.117 -0.161 0.000 1.093 289 I CA -0.389 60.833 61.300 -0.129 0.000 1.336 289 I CB 0.551 38.422 38.000 -0.216 0.000 1.435 289 I HN -0.073 nan 8.210 nan 0.000 0.593 290 Q N 2.373 122.018 119.800 -0.259 0.000 2.331 290 Q HA 0.524 4.864 4.340 0.001 0.000 0.272 290 Q C -1.804 174.003 176.000 -0.322 0.000 1.062 290 Q CA -0.481 55.211 55.803 -0.184 0.000 0.806 290 Q CB 2.799 31.493 28.738 -0.072 0.000 1.312 290 Q HN 0.520 nan 8.270 nan 0.000 0.431 291 F N 1.657 121.609 119.950 0.003 0.000 2.411 291 F HA 0.500 5.027 4.527 0.001 0.000 0.352 291 F C -0.032 175.787 175.800 0.031 0.000 1.123 291 F CA -0.903 57.107 58.000 0.017 0.000 1.044 291 F CB 1.686 40.649 39.000 -0.061 0.000 1.135 291 F HN 0.281 nan 8.300 nan 0.000 0.461 292 V N 1.331 121.363 119.914 0.197 0.000 2.588 292 V HA 0.988 5.108 4.120 0.001 0.000 0.304 292 V C -0.246 175.926 176.094 0.129 0.000 1.042 292 V CA -0.549 61.828 62.300 0.129 0.000 0.877 292 V CB 1.204 33.073 31.823 0.078 0.000 0.996 292 V HN 0.796 nan 8.190 nan 0.000 0.425 293 G N 2.376 111.239 108.800 0.106 0.000 2.437 293 G HA2 0.679 4.639 3.960 0.001 0.000 0.319 293 G HA3 0.679 4.639 3.960 0.001 0.000 0.319 293 G C -0.603 174.360 174.900 0.104 0.000 1.158 293 G CA -0.259 44.902 45.100 0.102 0.000 0.899 293 G HN 1.380 nan 8.290 nan 0.000 0.502 294 S N -0.606 115.165 115.700 0.120 0.000 2.567 294 S HA 0.534 5.004 4.470 0.001 0.000 0.270 294 S C -0.433 174.250 174.600 0.138 0.000 1.152 294 S CA -0.415 57.857 58.200 0.120 0.000 0.835 294 S CB 1.700 64.961 63.200 0.101 0.000 1.115 294 S HN 0.738 nan 8.310 nan 0.000 0.459 295 L N 3.292 124.597 121.223 0.137 0.000 2.406 295 L HA 0.537 4.878 4.340 0.001 0.000 0.228 295 L C 0.294 177.245 176.870 0.135 0.000 1.081 295 L CA 1.368 56.298 54.840 0.149 0.000 1.089 295 L CB 0.535 42.691 42.059 0.163 0.000 2.191 295 L HN 0.708 nan 8.230 nan 0.000 0.520 296 V N -2.544 117.437 119.914 0.112 0.000 6.149 296 V HA 1.076 5.197 4.120 0.001 0.000 0.279 296 V C 0.159 176.206 176.094 -0.078 0.000 1.601 296 V CA -0.001 62.326 62.300 0.046 0.000 0.658 296 V CB 0.579 32.401 31.823 -0.001 0.000 1.462 296 V HN 0.329 nan 8.190 nan 0.000 0.397 297 G N 0.387 109.038 108.800 -0.248 0.000 2.466 297 G HA2 0.508 4.468 3.960 0.001 0.000 0.291 297 G HA3 0.508 4.468 3.960 0.001 0.000 0.291 297 G C -1.586 173.036 174.900 -0.465 0.000 1.460 297 G CA -0.235 44.578 45.100 -0.477 0.000 0.791 297 G HN 1.241 nan 8.290 nan 0.000 0.505 298 N N -1.023 117.438 118.700 -0.399 0.000 2.681 298 N HA 0.289 5.029 4.740 0.001 0.000 0.311 298 N C 1.070 176.584 175.510 0.007 0.000 1.303 298 N CA -0.589 52.393 53.050 -0.115 0.000 0.926 298 N CB 0.457 38.951 38.487 0.012 0.000 1.136 298 N HN 0.343 nan 8.380 nan 0.000 0.592 299 Q N -0.443 119.403 119.800 0.076 0.000 2.135 299 Q HA -0.121 4.219 4.340 0.001 0.000 0.204 299 Q C 1.667 177.728 176.000 0.101 0.000 0.981 299 Q CA 1.432 57.316 55.803 0.135 0.000 0.856 299 Q CB -0.552 28.238 28.738 0.087 0.000 0.902 299 Q HN 0.737 nan 8.270 nan 0.000 0.425 300 S N 0.702 116.431 115.700 0.048 0.000 2.368 300 S HA -0.136 4.334 4.470 0.001 0.000 0.224 300 S C 1.372 175.946 174.600 -0.043 0.000 1.029 300 S CA 1.191 59.406 58.200 0.025 0.000 0.988 300 S CB 0.006 63.236 63.200 0.050 0.000 0.838 300 S HN 0.289 nan 8.310 nan 0.000 0.462 301 D N 0.236 120.613 120.400 -0.038 0.000 2.117 301 D HA -0.075 4.565 4.640 0.001 0.000 0.198 301 D C 1.593 177.712 176.300 -0.302 0.000 0.982 301 D CA 0.883 54.783 54.000 -0.165 0.000 0.828 301 D CB -0.418 40.378 40.800 -0.007 0.000 0.967 301 D HN 0.456 nan 8.370 nan 0.000 0.464 302 F N 1.719 121.525 119.950 -0.239 0.000 2.146 302 F HA -0.127 4.401 4.527 0.001 0.000 0.298 302 F C 2.114 177.763 175.800 -0.253 0.000 1.096 302 F CA 0.595 58.474 58.000 -0.202 0.000 1.275 302 F CB -0.572 38.391 39.000 -0.062 0.000 1.008 302 F HN -0.126 nan 8.300 nan 0.000 0.480 303 L N 0.543 121.644 121.223 -0.203 0.000 2.046 303 L HA 0.019 4.360 4.340 0.001 0.000 0.208 303 L C 2.435 179.097 176.870 -0.346 0.000 1.077 303 L CA 2.281 56.985 54.840 -0.227 0.000 0.747 303 L CB -1.563 40.478 42.059 -0.030 0.000 0.896 303 L HN 0.192 nan 8.230 nan 0.000 0.432 304 G N -0.488 108.025 108.800 -0.479 0.000 2.421 304 G HA2 -0.290 3.671 3.960 0.001 0.000 0.216 304 G HA3 -0.290 3.671 3.960 0.001 0.000 0.216 304 G C 1.584 176.136 174.900 -0.579 0.000 1.171 304 G CA 0.922 45.675 45.100 -0.578 0.000 0.775 304 G HN 0.414 nan 8.290 nan 0.000 0.543 305 I N 0.584 120.666 120.570 -0.814 0.000 2.315 305 I HA -0.037 4.134 4.170 0.001 0.000 0.248 305 I C 2.466 178.382 176.117 -0.335 0.000 1.117 305 I CA 0.973 62.062 61.300 -0.352 0.000 1.404 305 I CB -0.101 37.777 38.000 -0.204 0.000 1.071 305 I HN 0.042 nan 8.210 nan 0.000 0.419 306 M N -0.306 118.942 119.600 -0.587 0.000 2.175 306 M HA -0.101 4.379 4.480 0.001 0.000 0.264 306 M C 2.360 178.321 176.300 -0.564 0.000 1.063 306 M CA 1.402 56.222 55.300 -0.801 0.000 1.119 306 M CB -1.292 30.249 32.600 -1.764 0.000 1.377 306 M HN 0.229 nan 8.290 nan 0.000 0.415 307 R N 0.075 120.341 120.500 -0.389 0.000 2.081 307 R HA -0.062 4.278 4.340 0.001 0.000 0.235 307 R C 2.298 178.548 176.300 -0.082 0.000 1.131 307 R CA 1.108 57.129 56.100 -0.131 0.000 0.960 307 R CB -0.486 29.787 30.300 -0.045 0.000 0.856 307 R HN 0.342 nan 8.270 nan 0.000 0.436 308 L N 0.028 121.204 121.223 -0.079 0.000 2.017 308 L HA -0.161 4.180 4.340 0.001 0.000 0.208 308 L C 2.711 179.559 176.870 -0.037 0.000 1.073 308 L CA 1.340 56.167 54.840 -0.022 0.000 0.745 308 L CB -0.586 41.492 42.059 0.031 0.000 0.894 308 L HN 0.235 nan 8.230 nan 0.000 0.432 309 A N -0.629 122.146 122.820 -0.075 0.000 1.902 309 A HA -0.189 4.132 4.320 0.001 0.000 0.217 309 A C 2.179 179.734 177.584 -0.049 0.000 1.181 309 A CA 1.390 53.390 52.037 -0.061 0.000 0.623 309 A CB -0.388 18.560 19.000 -0.087 0.000 0.818 309 A HN 0.329 nan 8.150 nan 0.000 0.443 310 E N -0.301 119.858 120.200 -0.068 0.000 2.268 310 E HA -0.064 4.287 4.350 0.001 0.000 0.195 310 E C 1.842 178.443 176.600 0.001 0.000 0.995 310 E CA 0.992 57.382 56.400 -0.017 0.000 0.836 310 E CB -0.222 29.490 29.700 0.019 0.000 0.763 310 E HN 0.579 nan 8.360 nan 0.000 0.491 311 A N -0.507 122.309 122.820 -0.006 0.000 2.308 311 A HA 0.346 4.667 4.320 0.001 0.000 0.217 311 A C 1.635 179.219 177.584 -0.000 0.000 1.216 311 A CA 0.865 52.903 52.037 0.002 0.000 0.864 311 A CB 0.089 19.091 19.000 0.004 0.000 0.902 311 A HN 0.229 nan 8.150 nan 0.000 0.499 312 G N 0.014 108.811 108.800 -0.004 0.000 2.162 312 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 312 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 312 G C 0.899 175.798 174.900 -0.002 0.000 0.976 312 G CA 0.844 45.943 45.100 -0.002 0.000 0.655 312 G HN 0.544 nan 8.290 nan 0.000 0.533 313 K N -0.881 119.519 120.400 -0.001 0.000 2.365 313 K HA 0.297 4.617 4.320 0.001 0.000 0.199 313 K C 0.551 177.153 176.600 0.004 0.000 1.045 313 K CA 1.018 57.307 56.287 0.002 0.000 0.962 313 K CB 0.544 33.048 32.500 0.007 0.000 0.759 313 K HN 0.327 nan 8.250 nan 0.000 0.469 314 V N 2.406 122.322 119.914 0.003 0.000 2.569 314 V HA 0.155 4.276 4.120 0.001 0.000 0.301 314 V C -0.644 175.452 176.094 0.002 0.000 1.044 314 V CA -1.201 61.103 62.300 0.007 0.000 0.874 314 V CB 1.877 33.712 31.823 0.019 0.000 1.002 314 V HN -0.007 nan 8.190 nan 0.000 0.424 315 K N 4.043 124.445 120.400 0.004 0.000 2.154 315 K HA 0.521 4.842 4.320 0.001 0.000 0.264 315 K C -2.409 174.195 176.600 0.006 0.000 1.008 315 K CA -1.955 54.334 56.287 0.003 0.000 0.937 315 K CB 0.697 33.198 32.500 0.002 0.000 1.002 315 K HN 0.346 nan 8.250 nan 0.000 0.469 316 P HA 0.152 nan 4.420 nan 0.000 0.272 316 P C -0.044 177.264 177.300 0.012 0.000 1.240 316 P CA -0.099 63.007 63.100 0.010 0.000 0.791 316 P CB 0.451 32.157 31.700 0.010 0.000 0.978 317 M N 0.931 120.540 119.600 0.016 0.000 2.241 317 M HA 0.183 4.663 4.480 0.001 0.000 0.335 317 M C 0.369 176.676 176.300 0.012 0.000 1.122 317 M CA -0.338 54.972 55.300 0.016 0.000 1.164 317 M CB 0.203 32.816 32.600 0.022 0.000 1.459 317 M HN 0.141 nan 8.290 nan 0.000 0.461 318 I N 2.094 122.669 120.570 0.009 0.000 2.598 318 I HA 0.049 4.220 4.170 0.001 0.000 0.284 318 I C 0.308 176.429 176.117 0.006 0.000 1.140 318 I CA 0.674 61.977 61.300 0.006 0.000 1.420 318 I CB -0.271 37.731 38.000 0.004 0.000 1.387 318 I HN 0.660 nan 8.210 nan 0.000 0.553 319 T N 6.199 120.756 114.554 0.004 0.000 2.908 319 T HA 0.442 4.793 4.350 0.001 0.000 0.290 319 T C -0.233 174.466 174.700 -0.002 0.000 1.034 319 T CA -0.796 61.306 62.100 0.003 0.000 1.010 319 T CB 2.391 71.261 68.868 0.004 0.000 1.068 319 T HN 0.396 nan 8.240 nan 0.000 0.481 320 K N 2.396 122.793 120.400 -0.005 0.000 2.535 320 K HA 0.469 4.790 4.320 0.001 0.000 0.253 320 K C -0.265 176.325 176.600 -0.017 0.000 0.953 320 K CA -0.527 55.754 56.287 -0.010 0.000 0.863 320 K CB 0.489 32.983 32.500 -0.010 0.000 1.111 320 K HN 0.722 nan 8.250 nan 0.000 0.431 321 T N 2.058 116.601 114.554 -0.018 0.000 2.897 321 T HA 0.631 4.982 4.350 0.001 0.000 0.294 321 T C 0.374 175.054 174.700 -0.033 0.000 1.004 321 T CA -0.600 61.485 62.100 -0.025 0.000 1.106 321 T CB 0.631 69.486 68.868 -0.021 0.000 0.949 321 T HN 0.577 nan 8.240 nan 0.000 0.520 322 M N 0.896 120.468 119.600 -0.046 0.000 2.779 322 M HA 0.464 4.945 4.480 0.001 0.000 0.277 322 M C -0.407 175.853 176.300 -0.067 0.000 1.284 322 M CA -1.130 54.137 55.300 -0.055 0.000 0.801 322 M CB 2.369 34.930 32.600 -0.065 0.000 1.712 322 M HN 0.489 nan 8.290 nan 0.000 0.453 323 K N 0.616 120.975 120.400 -0.069 0.000 2.098 323 K HA 0.260 4.581 4.320 0.001 0.000 0.257 323 K C 0.562 177.099 176.600 -0.105 0.000 0.999 323 K CA -0.548 55.696 56.287 -0.073 0.000 0.924 323 K CB 1.116 33.583 32.500 -0.056 0.000 1.028 323 K HN 0.434 nan 8.250 nan 0.000 0.466 324 L N 2.238 123.399 121.223 -0.105 0.000 2.079 324 L HA -0.179 4.162 4.340 0.001 0.000 0.210 324 L C 1.344 178.133 176.870 -0.136 0.000 1.081 324 L CA 2.003 56.760 54.840 -0.139 0.000 0.752 324 L CB -0.395 41.607 42.059 -0.095 0.000 0.896 324 L HN 0.609 nan 8.230 nan 0.000 0.433 325 E N 0.048 120.196 120.200 -0.088 0.000 2.338 325 E HA -0.144 4.206 4.350 0.001 0.000 0.197 325 E C 1.618 178.171 176.600 -0.077 0.000 1.007 325 E CA 0.928 57.287 56.400 -0.069 0.000 0.849 325 E CB -0.194 29.479 29.700 -0.045 0.000 0.774 325 E HN 0.622 nan 8.360 nan 0.000 0.506 326 E N -0.052 120.091 120.200 -0.095 0.000 2.445 326 E HA 0.160 4.510 4.350 0.001 0.000 0.189 326 E C 1.497 178.025 176.600 -0.121 0.000 1.069 326 E CA 0.191 56.538 56.400 -0.089 0.000 0.871 326 E CB 0.234 29.888 29.700 -0.077 0.000 0.991 326 E HN 0.246 nan 8.360 nan 0.000 0.481 327 A N 2.050 124.765 122.820 -0.176 0.000 1.873 327 A HA -0.278 4.043 4.320 0.001 0.000 0.218 327 A C 1.963 179.479 177.584 -0.114 0.000 1.193 327 A CA 1.549 53.436 52.037 -0.251 0.000 0.629 327 A CB -0.382 18.408 19.000 -0.350 0.000 0.826 327 A HN 0.220 nan 8.150 nan 0.000 0.447 328 N N -0.609 118.054 118.700 -0.060 0.000 2.149 328 N HA -0.177 4.563 4.740 0.001 0.000 0.188 328 N C 1.816 177.307 175.510 -0.031 0.000 1.019 328 N CA 1.542 54.576 53.050 -0.025 0.000 0.857 328 N CB -0.342 38.135 38.487 -0.016 0.000 0.997 328 N HN 0.771 nan 8.380 nan 0.000 0.426 329 E N 0.792 120.968 120.200 -0.041 0.000 2.051 329 E HA -0.119 4.231 4.350 0.001 0.000 0.192 329 E C 1.890 178.470 176.600 -0.034 0.000 0.991 329 E CA 1.042 57.422 56.400 -0.034 0.000 0.799 329 E CB -0.016 29.663 29.700 -0.036 0.000 0.748 329 E HN 0.297 nan 8.360 nan 0.000 0.449 330 A N 1.144 123.934 122.820 -0.050 0.000 1.917 330 A HA -0.204 4.117 4.320 0.001 0.000 0.219 330 A C 2.163 179.732 177.584 -0.024 0.000 1.182 330 A CA 1.565 53.575 52.037 -0.044 0.000 0.633 330 A CB -0.693 18.263 19.000 -0.074 0.000 0.819 330 A HN 0.353 nan 8.150 nan 0.000 0.448 331 I N -0.388 120.168 120.570 -0.023 0.000 2.315 331 I HA -0.200 3.970 4.170 0.001 0.000 0.248 331 I C 1.817 177.914 176.117 -0.033 0.000 1.117 331 I CA 1.228 62.514 61.300 -0.023 0.000 1.404 331 I CB -0.476 37.517 38.000 -0.010 0.000 1.071 331 I HN 0.279 nan 8.210 nan 0.000 0.419 332 D N 1.109 121.494 120.400 -0.024 0.000 2.097 332 D HA -0.165 4.476 4.640 0.001 0.000 0.195 332 D C 1.853 178.149 176.300 -0.007 0.000 0.989 332 D CA 1.154 55.143 54.000 -0.017 0.000 0.827 332 D CB -0.461 40.330 40.800 -0.014 0.000 0.966 332 D HN 0.315 nan 8.370 nan 0.000 0.456 333 N N 0.814 119.510 118.700 -0.005 0.000 2.137 333 N HA -0.139 4.602 4.740 0.001 0.000 0.190 333 N C 2.164 177.686 175.510 0.022 0.000 1.017 333 N CA 0.537 53.590 53.050 0.004 0.000 0.859 333 N CB -0.447 38.040 38.487 -0.001 0.000 1.002 333 N HN 0.285 nan 8.380 nan 0.000 0.428 334 L N 1.363 122.603 121.223 0.028 0.000 2.056 334 L HA -0.101 4.240 4.340 0.001 0.000 0.207 334 L C 2.174 179.112 176.870 0.115 0.000 1.078 334 L CA 1.042 55.933 54.840 0.084 0.000 0.749 334 L CB -0.352 41.753 42.059 0.077 0.000 0.901 334 L HN 0.155 nan 8.230 nan 0.000 0.433 335 E N -0.036 120.187 120.200 0.038 0.000 2.209 335 E HA -0.123 4.228 4.350 0.001 0.000 0.196 335 E C 0.377 177.016 176.600 0.065 0.000 0.993 335 E CA 0.505 56.935 56.400 0.051 0.000 0.819 335 E CB 0.011 29.709 29.700 -0.004 0.000 0.745 335 E HN 0.521 nan 8.360 nan 0.000 0.477 343 Q N 2.668 122.471 119.800 0.004 0.000 2.286 343 Q HA 0.554 4.894 4.340 0.001 0.000 0.257 343 Q C -0.589 175.401 176.000 -0.018 0.000 0.941 343 Q CA -0.762 55.034 55.803 -0.011 0.000 0.912 343 Q CB 2.209 30.936 28.738 -0.018 0.000 1.192 343 Q HN 0.321 nan 8.270 nan 0.000 0.410 344 V N 4.385 124.283 119.914 -0.027 0.000 2.483 344 V HA 0.318 4.438 4.120 0.001 0.000 0.297 344 V C -0.316 175.745 176.094 -0.055 0.000 1.027 344 V CA -0.741 61.541 62.300 -0.031 0.000 0.855 344 V CB 1.374 33.189 31.823 -0.013 0.000 0.995 344 V HN 0.659 nan 8.190 nan 0.000 0.424 345 L N 5.682 126.853 121.223 -0.086 0.000 2.349 345 L HA 0.534 4.875 4.340 0.001 0.000 0.275 345 L C -0.398 176.426 176.870 -0.077 0.000 1.115 345 L CA -0.153 54.616 54.840 -0.118 0.000 0.820 345 L CB 0.825 42.748 42.059 -0.226 0.000 1.135 345 L HN 0.480 nan 8.230 nan 0.000 0.445 346 I N 3.889 124.417 120.570 -0.071 0.000 2.437 346 I HA 0.294 4.465 4.170 0.001 0.000 0.279 346 I C -1.995 174.085 176.117 -0.061 0.000 1.028 346 I CA -1.706 59.561 61.300 -0.054 0.000 1.142 346 I CB 1.477 39.452 38.000 -0.041 0.000 1.266 346 I HN 0.386 nan 8.210 nan 0.000 0.461 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 347 P CB 0.000 31.644 31.700 -0.093 0.000 0.726