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 3n17_1_A DATA FIRST_RESID 31 DATA SEQUENCE LGSKLLVGYW HNFDNGTGII KLKDVSPKWD VINVSFGETG GDRSTVEFSP DATA SEQUENCE VYGTDADFKS DISYLKSKGK KVVLSIGGQN GVVLLPDNAA KDRFINSIQS DATA SEQUENCE LIDKYGFDGI DIDLQSGIYL NGNDTNFKNP TTPQIVNLIS AIRTISDHYG DATA SEQUENCE PDFLLSMAPE TAYVQGGYSA YGSIWGAYLP IIYGVKDKLT YIHVQHFNAG DATA SEQUENCE SGIGMDGNNY NQGTADYEVA MADMLLHGFP VGGNANNIFP ALRSDQVMIG DATA SEQUENCE LPAAPAAAPS GGYISPTEMK KALNYIIKGV PFGGKYKLSN QSGYPAFRGL DATA SEQUENCE MSWSINWDAK NNFEFSNNYR TYFDGL 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.873 176.870 0.005 0.000 1.165 31 L CA 0.000 54.850 54.840 0.018 0.000 0.813 31 L CB 0.000 42.085 42.059 0.043 0.000 0.961 32 G N 1.347 110.142 108.800 -0.010 0.000 2.699 32 G HA2 0.357 4.748 3.960 0.719 0.000 0.246 32 G HA3 0.357 4.748 3.960 0.719 0.000 0.246 32 G C 0.792 175.661 174.900 -0.053 0.000 1.219 32 G CA 0.220 45.302 45.100 -0.030 0.000 0.866 32 G HN 1.068 nan 8.290 nan 0.000 0.572 33 S N -1.012 114.651 115.700 -0.060 0.000 2.501 33 S HA 0.185 5.086 4.470 0.719 0.000 0.220 33 S C 0.698 175.207 174.600 -0.151 0.000 0.997 33 S CA 0.397 58.554 58.200 -0.072 0.000 0.919 33 S CB 0.270 63.450 63.200 -0.032 0.000 0.778 33 S HN 0.316 nan 8.310 nan 0.000 0.523 34 K N 1.587 121.859 120.400 -0.213 0.000 2.604 34 K HA 0.512 5.263 4.320 0.719 0.000 0.247 34 K C -1.385 174.940 176.600 -0.459 0.000 0.956 34 K CA -0.115 55.894 56.287 -0.464 0.000 0.896 34 K CB 1.763 33.970 32.500 -0.487 0.000 1.131 34 K HN 0.277 nan 8.250 nan 0.000 0.440 35 L N 3.098 124.037 121.223 -0.472 0.000 2.334 35 L HA 0.589 5.361 4.340 0.719 0.000 0.272 35 L C -0.115 176.669 176.870 -0.143 0.000 1.020 35 L CA -1.165 53.521 54.840 -0.257 0.000 0.812 35 L CB 1.313 43.217 42.059 -0.258 0.000 1.264 35 L HN 0.279 nan 8.230 nan 0.000 0.439 36 L N 2.999 124.258 121.223 0.060 0.000 2.298 36 L HA 0.512 5.284 4.340 0.719 0.000 0.284 36 L C -0.811 176.286 176.870 0.379 0.000 1.013 36 L CA -0.683 54.324 54.840 0.279 0.000 0.824 36 L CB 1.908 44.111 42.059 0.241 0.000 1.221 36 L HN 0.263 nan 8.230 nan 0.000 0.418 37 V N 2.398 122.516 119.914 0.339 0.000 2.384 37 V HA 0.646 5.198 4.120 0.719 0.000 0.287 37 V C 0.458 176.626 176.094 0.124 0.000 1.020 37 V CA -0.436 61.974 62.300 0.184 0.000 0.850 37 V CB 1.595 33.427 31.823 0.015 0.000 0.987 37 V HN 0.854 nan 8.190 nan 0.000 0.436 38 G N 3.196 111.905 108.800 -0.153 0.000 2.530 38 G HA2 0.591 4.983 3.960 0.719 0.000 0.316 38 G HA3 0.591 4.983 3.960 0.719 0.000 0.316 38 G C -1.302 173.275 174.900 -0.539 0.000 1.298 38 G CA -0.481 44.172 45.100 -0.746 0.000 0.948 38 G HN 0.484 nan 8.290 nan 0.000 0.486 39 Y N 0.297 120.373 120.300 -0.373 0.000 2.346 39 Y HA 0.352 5.193 4.550 0.484 0.000 0.330 39 Y C -0.069 175.617 175.900 -0.356 0.000 1.178 39 Y CA 0.036 58.006 58.100 -0.217 0.000 1.331 39 Y CB 1.314 39.780 38.460 0.010 0.000 1.253 39 Y HN 0.612 nan 8.280 nan 0.000 0.529 40 W N 5.002 126.137 121.300 -0.275 0.000 2.471 40 W HA 0.384 5.458 4.660 0.689 0.000 0.318 40 W C -0.924 175.444 176.519 -0.252 0.000 1.034 40 W CA -0.989 56.160 57.345 -0.326 0.000 1.224 40 W CB 0.465 29.794 29.460 -0.218 0.000 1.335 40 W HN 0.551 nan 8.180 nan 0.000 0.452 41 H N 4.633 123.016 119.070 -1.145 0.000 3.017 41 H HA -0.010 4.974 4.556 0.713 0.000 0.276 41 H C 0.265 174.699 175.328 -1.491 0.000 1.062 41 H CA -0.063 55.083 56.048 -1.503 0.000 1.486 41 H CB 0.685 29.333 29.762 -1.856 0.000 1.507 41 H HN 0.353 nan 8.280 nan 0.000 0.508 42 N N 4.745 123.088 118.700 -0.596 0.000 2.843 42 N HA 0.075 5.247 4.740 0.719 0.000 0.284 42 N C -1.604 173.912 175.510 0.011 0.000 1.274 42 N CA -0.226 52.724 53.050 -0.166 0.000 1.045 42 N CB -0.464 38.247 38.487 0.373 0.000 1.370 42 N HN 0.421 nan 8.380 nan 0.000 0.525 43 F N -2.818 117.035 119.950 -0.161 0.000 2.793 43 F HA 0.299 5.240 4.527 0.690 0.000 0.316 43 F C -1.628 174.107 175.800 -0.108 0.000 1.147 43 F CA -1.531 56.414 58.000 -0.092 0.000 0.930 43 F CB 0.475 39.453 39.000 -0.037 0.000 1.277 43 F HN -0.230 nan 8.300 nan 0.000 0.443 44 D N 1.841 122.324 120.400 0.139 0.000 2.427 44 D HA 0.253 5.324 4.640 0.719 0.000 0.226 44 D C -0.112 176.287 176.300 0.166 0.000 1.076 44 D CA -0.345 53.682 54.000 0.044 0.000 0.849 44 D CB 0.751 41.541 40.800 -0.017 0.000 1.052 44 D HN 0.680 nan 8.370 nan 0.000 0.515 45 N N 3.062 121.879 118.700 0.195 0.000 2.251 45 N HA 0.182 5.353 4.740 0.719 0.000 0.217 45 N C 1.142 176.676 175.510 0.041 0.000 1.124 45 N CA 0.213 53.366 53.050 0.172 0.000 0.843 45 N CB 0.640 39.303 38.487 0.292 0.000 1.024 45 N HN 0.547 nan 8.380 nan 0.000 0.501 46 G N -0.274 108.505 108.800 -0.036 0.000 2.238 46 G HA2 -0.315 4.077 3.960 0.719 0.000 0.217 46 G HA3 -0.315 4.077 3.960 0.719 0.000 0.217 46 G C 0.894 175.670 174.900 -0.206 0.000 0.996 46 G CA 0.430 45.479 45.100 -0.086 0.000 0.632 46 G HN 0.578 nan 8.290 nan 0.000 0.503 47 T N -0.530 113.824 114.554 -0.333 0.000 3.081 47 T HA 0.509 5.291 4.350 0.719 0.000 0.250 47 T C 1.793 176.265 174.700 -0.379 0.000 1.100 47 T CA 1.391 63.190 62.100 -0.501 0.000 1.038 47 T CB 0.559 68.889 68.868 -0.897 0.000 0.962 47 T HN 2.380 nan 8.240 nan 0.000 0.516 48 G N 1.465 110.098 108.800 -0.278 0.000 2.756 48 G HA2 0.004 4.395 3.960 0.719 0.000 0.678 48 G HA3 0.004 4.395 3.960 0.719 0.000 0.678 48 G C -0.886 173.824 174.900 -0.317 0.000 1.349 48 G CA -0.595 44.359 45.100 -0.243 0.000 0.847 48 G HN 0.382 nan 8.290 nan 0.000 0.548 49 I N 0.455 120.867 120.570 -0.263 0.000 2.359 49 I HA 0.485 5.087 4.170 0.719 0.000 0.294 49 I C 0.773 176.739 176.117 -0.251 0.000 0.987 49 I CA -0.869 60.247 61.300 -0.307 0.000 1.225 49 I CB 1.207 39.091 38.000 -0.194 0.000 1.366 49 I HN 0.458 nan 8.210 nan 0.000 0.466 50 I N 5.986 126.407 120.570 -0.248 0.000 2.354 50 I HA 0.253 4.854 4.170 0.719 0.000 0.286 50 I C 0.442 176.651 176.117 0.155 0.000 1.007 50 I CA -0.799 60.468 61.300 -0.055 0.000 1.167 50 I CB 0.931 38.926 38.000 -0.007 0.000 1.320 50 I HN 0.415 nan 8.210 nan 0.000 0.458 51 K N 5.001 125.354 120.400 -0.079 0.000 2.414 51 K HA 0.141 4.893 4.320 0.719 0.000 0.272 51 K C 1.025 177.676 176.600 0.085 0.000 0.993 51 K CA -0.237 55.914 56.287 -0.227 0.000 0.964 51 K CB 1.016 33.202 32.500 -0.523 0.000 0.925 51 K HN 0.575 nan 8.250 nan 0.000 0.487 52 L N 2.333 123.637 121.223 0.135 0.000 2.042 52 L HA -0.247 4.525 4.340 0.719 0.000 0.210 52 L C 1.896 178.749 176.870 -0.028 0.000 1.076 52 L CA 1.648 56.441 54.840 -0.078 0.000 0.749 52 L CB -0.305 41.582 42.059 -0.288 0.000 0.893 52 L HN 0.586 nan 8.230 nan 0.000 0.432 53 K N -0.490 119.894 120.400 -0.027 0.000 2.504 53 K HA -0.086 4.666 4.320 0.719 0.000 0.195 53 K C 0.655 177.255 176.600 -0.000 0.000 1.036 53 K CA 0.528 56.792 56.287 -0.038 0.000 0.984 53 K CB 0.014 32.377 32.500 -0.228 0.000 0.788 53 K HN 0.307 nan 8.250 nan 0.000 0.488 54 D N 0.442 120.852 120.400 0.016 0.000 2.349 54 D HA 0.012 5.084 4.640 0.719 0.000 0.214 54 D C 0.091 176.454 176.300 0.105 0.000 1.063 54 D CA 0.139 54.163 54.000 0.041 0.000 0.847 54 D CB 0.437 41.246 40.800 0.016 0.000 0.933 54 D HN -0.157 nan 8.370 nan 0.000 0.513 55 V N 1.473 121.464 119.914 0.129 0.000 2.655 55 V HA -0.027 4.524 4.120 0.719 0.000 0.300 55 V C 0.986 177.220 176.094 0.233 0.000 1.044 55 V CA -0.283 62.139 62.300 0.202 0.000 1.095 55 V CB 1.296 33.211 31.823 0.154 0.000 0.952 55 V HN 0.065 nan 8.190 nan 0.000 0.485 56 S N 7.303 123.205 115.700 0.337 0.000 2.546 56 S HA 0.079 4.980 4.470 0.719 0.000 0.290 56 S C -0.790 173.939 174.600 0.216 0.000 1.290 56 S CA -0.745 57.585 58.200 0.217 0.000 1.069 56 S CB 0.628 63.941 63.200 0.188 0.000 0.846 56 S HN 0.726 nan 8.310 nan 0.000 0.495 57 P HA -0.049 nan 4.420 nan 0.000 0.231 57 P C 0.531 177.855 177.300 0.040 0.000 1.158 57 P CA 0.832 63.975 63.100 0.072 0.000 0.763 57 P CB 0.068 31.783 31.700 0.025 0.000 0.805 58 K N -1.101 119.276 120.400 -0.038 0.000 2.283 58 K HA -0.088 4.664 4.320 0.719 0.000 0.202 58 K C 0.475 176.992 176.600 -0.139 0.000 1.048 58 K CA 0.571 56.776 56.287 -0.137 0.000 0.948 58 K CB -0.206 32.141 32.500 -0.255 0.000 0.742 58 K HN 0.254 nan 8.250 nan 0.000 0.458 59 W N 2.035 123.393 121.300 0.097 0.000 2.304 59 W HA 0.039 5.143 4.660 0.741 0.000 0.313 59 W C 0.859 177.404 176.519 0.042 0.000 1.323 59 W CA -0.670 56.728 57.345 0.088 0.000 1.223 59 W CB 0.541 30.047 29.460 0.078 0.000 1.237 59 W HN -0.008 nan 8.180 nan 0.000 0.535 60 D N 1.649 122.202 120.400 0.255 0.000 2.240 60 D HA -0.002 5.070 4.640 0.719 0.000 0.206 60 D C 0.074 176.444 176.300 0.115 0.000 0.963 60 D CA 0.958 55.038 54.000 0.132 0.000 0.863 60 D CB 0.471 41.314 40.800 0.072 0.000 0.973 60 D HN 0.023 nan 8.370 nan 0.000 0.501 61 V N 1.478 121.479 119.914 0.145 0.000 2.709 61 V HA 0.376 4.928 4.120 0.719 0.000 0.308 61 V C -0.376 175.732 176.094 0.023 0.000 1.062 61 V CA -0.729 61.618 62.300 0.079 0.000 0.901 61 V CB 2.839 34.730 31.823 0.114 0.000 1.003 61 V HN -0.106 nan 8.190 nan 0.000 0.425 62 I N 3.813 124.350 120.570 -0.055 0.000 2.382 62 I HA 0.424 5.026 4.170 0.719 0.000 0.286 62 I C -0.549 175.473 176.117 -0.158 0.000 1.002 62 I CA -0.488 60.727 61.300 -0.142 0.000 1.135 62 I CB 1.622 39.517 38.000 -0.175 0.000 1.288 62 I HN 0.519 nan 8.210 nan 0.000 0.448 63 N N 6.213 124.765 118.700 -0.246 0.000 2.500 63 N HA 0.208 5.380 4.740 0.719 0.000 0.236 63 N C -0.454 175.003 175.510 -0.088 0.000 1.022 63 N CA -0.262 52.618 53.050 -0.284 0.000 0.935 63 N CB 1.482 39.516 38.487 -0.754 0.000 1.147 63 N HN 0.220 nan 8.380 nan 0.000 0.512 64 V N 1.812 121.717 119.914 -0.016 0.000 2.479 64 V HA 0.101 4.653 4.120 0.719 0.000 0.281 64 V C 0.376 176.531 176.094 0.102 0.000 1.031 64 V CA 0.195 62.607 62.300 0.186 0.000 1.038 64 V CB 0.332 32.250 31.823 0.159 0.000 0.981 64 V HN 0.514 nan 8.190 nan 0.000 0.478 65 S N 6.056 121.830 115.700 0.122 0.000 2.640 65 S HA 0.785 5.687 4.470 0.719 0.000 0.320 65 S C -0.854 173.765 174.600 0.032 0.000 1.097 65 S CA -0.347 57.592 58.200 -0.434 0.000 1.092 65 S CB 0.628 63.292 63.200 -0.894 0.000 0.988 65 S HN 0.481 nan 8.310 nan 0.000 0.470 66 F N 0.261 120.515 119.950 0.508 0.000 2.645 66 F HA 0.609 5.350 4.527 0.357 0.000 0.310 66 F C 0.740 176.747 175.800 0.345 0.000 1.102 66 F CA -1.000 57.214 58.000 0.356 0.000 0.952 66 F CB 1.428 40.586 39.000 0.264 0.000 1.326 66 F HN 0.599 nan 8.300 nan 0.000 0.456 67 G N 1.240 110.298 108.800 0.430 0.000 2.364 67 G HA2 0.518 4.910 3.960 0.719 0.000 0.267 67 G HA3 0.518 4.910 3.960 0.719 0.000 0.267 67 G C -0.831 174.237 174.900 0.281 0.000 1.233 67 G CA -0.080 45.217 45.100 0.328 0.000 0.885 67 G HN 0.638 nan 8.290 nan 0.000 0.490 68 E N 0.081 120.422 120.200 0.234 0.000 2.440 68 E HA 0.653 5.434 4.350 0.719 0.000 0.263 68 E C -0.277 176.403 176.600 0.133 0.000 0.938 68 E CA -0.874 55.619 56.400 0.155 0.000 0.831 68 E CB 2.068 31.841 29.700 0.123 0.000 1.456 68 E HN 0.573 nan 8.360 nan 0.000 0.427 69 T N -2.333 112.278 114.554 0.096 0.000 2.916 69 T HA 0.684 5.465 4.350 0.719 0.000 0.292 69 T C 0.318 175.055 174.700 0.062 0.000 1.064 69 T CA -0.583 61.571 62.100 0.089 0.000 1.011 69 T CB 1.670 70.593 68.868 0.092 0.000 1.152 69 T HN 0.511 nan 8.240 nan 0.000 0.510 70 G N 0.051 108.886 108.800 0.058 0.000 2.882 70 G HA2 0.507 4.898 3.960 0.719 0.000 0.164 70 G HA3 0.507 4.898 3.960 0.719 0.000 0.164 70 G C 1.255 176.176 174.900 0.036 0.000 1.429 70 G CA -0.236 44.889 45.100 0.042 0.000 1.059 70 G HN 1.066 nan 8.290 nan 0.000 0.581 71 G N 0.505 109.323 108.800 0.030 0.000 2.469 71 G HA2 -0.240 4.151 3.960 0.719 0.000 0.219 71 G HA3 -0.240 4.151 3.960 0.719 0.000 0.219 71 G C 1.290 176.206 174.900 0.027 0.000 1.150 71 G CA 1.829 46.943 45.100 0.025 0.000 0.763 71 G HN 0.648 nan 8.290 nan 0.000 0.561 72 D N -0.520 119.900 120.400 0.035 0.000 2.363 72 D HA -0.040 5.032 4.640 0.719 0.000 0.226 72 D C 1.208 177.532 176.300 0.040 0.000 1.020 72 D CA -0.131 53.890 54.000 0.036 0.000 0.892 72 D CB -0.171 40.654 40.800 0.041 0.000 0.900 72 D HN 0.057 nan 8.370 nan 0.000 0.531 73 R N -0.718 119.808 120.500 0.043 0.000 3.826 73 R HA -0.186 4.586 4.340 0.719 0.000 0.295 73 R C 0.748 177.083 176.300 0.059 0.000 1.200 73 R CA 1.157 57.282 56.100 0.042 0.000 0.818 73 R CB -3.000 27.312 30.300 0.019 0.000 1.216 73 R HN 0.577 nan 8.270 nan 0.000 0.513 74 S N -4.682 111.074 115.700 0.095 0.000 2.658 74 S HA 0.086 4.988 4.470 0.719 0.000 0.277 74 S C 0.459 175.190 174.600 0.219 0.000 1.078 74 S CA -0.161 58.130 58.200 0.151 0.000 1.124 74 S CB 0.764 64.026 63.200 0.104 0.000 1.016 74 S HN 0.066 nan 8.310 nan 0.000 0.543 75 T N 3.715 118.356 114.554 0.144 0.000 2.738 75 T HA 0.522 5.304 4.350 0.719 0.000 0.294 75 T C -0.119 174.658 174.700 0.129 0.000 0.914 75 T CA -0.134 62.040 62.100 0.123 0.000 1.052 75 T CB 0.898 69.818 68.868 0.088 0.000 0.897 75 T HN 0.197 nan 8.240 nan 0.000 0.522 76 V N 4.847 124.836 119.914 0.125 0.000 2.614 76 V HA 0.224 4.776 4.120 0.719 0.000 0.291 76 V C 0.556 176.731 176.094 0.135 0.000 1.049 76 V CA -0.176 62.200 62.300 0.128 0.000 1.038 76 V CB 0.768 32.635 31.823 0.073 0.000 0.980 76 V HN 0.810 nan 8.190 nan 0.000 0.481 77 E N 3.406 123.706 120.200 0.166 0.000 2.288 77 E HA 0.664 5.446 4.350 0.719 0.000 0.268 77 E C -1.432 175.338 176.600 0.284 0.000 0.885 77 E CA -0.604 55.909 56.400 0.189 0.000 0.767 77 E CB 3.037 32.815 29.700 0.129 0.000 1.220 77 E HN 0.526 nan 8.360 nan 0.000 0.427 78 F N 1.085 121.109 119.950 0.122 0.000 2.622 78 F HA 0.411 5.374 4.527 0.728 0.000 0.318 78 F C -1.504 174.343 175.800 0.079 0.000 1.135 78 F CA -0.326 57.734 58.000 0.100 0.000 1.015 78 F CB 1.910 40.977 39.000 0.113 0.000 1.275 78 F HN 0.353 nan 8.300 nan 0.000 0.457 79 S N 6.898 122.079 115.700 -0.863 0.000 2.547 79 S HA 0.696 5.597 4.470 0.719 0.000 0.281 79 S C -3.016 170.878 174.600 -1.177 0.000 1.118 79 S CA -1.556 56.211 58.200 -0.721 0.000 0.947 79 S CB 1.941 64.968 63.200 -0.289 0.000 1.053 79 S HN 0.469 nan 8.310 nan 0.000 0.482 80 P HA 0.100 nan 4.420 nan 0.000 0.271 80 P C 0.818 177.790 177.300 -0.546 0.000 1.218 80 P CA -0.260 62.180 63.100 -1.100 0.000 0.780 80 P CB 0.989 31.822 31.700 -1.446 0.000 0.901 81 V N 2.830 122.569 119.914 -0.293 0.000 2.809 81 V HA -0.077 4.474 4.120 0.719 0.000 0.256 81 V C 0.355 176.490 176.094 0.067 0.000 1.080 81 V CA 1.396 63.658 62.300 -0.064 0.000 1.102 81 V CB -1.097 30.734 31.823 0.013 0.000 0.705 81 V HN 0.643 nan 8.190 nan 0.000 0.475 82 Y N -2.060 118.238 120.300 -0.002 0.000 2.581 82 Y HA 0.757 5.737 4.550 0.716 0.000 0.345 82 Y C -0.151 175.797 175.900 0.081 0.000 1.036 82 Y CA -0.801 57.331 58.100 0.052 0.000 1.042 82 Y CB 1.168 39.695 38.460 0.111 0.000 1.289 82 Y HN 0.290 nan 8.280 nan 0.000 0.471 83 G N 1.184 110.006 108.800 0.036 0.000 2.705 83 G HA2 0.171 4.563 3.960 0.719 0.000 0.686 83 G HA3 0.171 4.563 3.960 0.719 0.000 0.686 83 G C -0.321 174.566 174.900 -0.021 0.000 1.285 83 G CA -0.536 44.562 45.100 -0.003 0.000 0.800 83 G HN 1.580 nan 8.290 nan 0.000 0.611 84 T N -0.801 113.773 114.554 0.035 0.000 2.802 84 T HA 0.390 5.172 4.350 0.719 0.000 0.305 84 T C 1.161 175.909 174.700 0.081 0.000 1.053 84 T CA 0.780 62.904 62.100 0.041 0.000 1.058 84 T CB 0.862 69.758 68.868 0.047 0.000 0.988 84 T HN 0.488 nan 8.240 nan 0.000 0.539 85 D N 1.127 121.592 120.400 0.109 0.000 2.123 85 D HA -0.078 4.994 4.640 0.719 0.000 0.196 85 D C 2.351 178.778 176.300 0.211 0.000 0.992 85 D CA 1.799 55.940 54.000 0.235 0.000 0.833 85 D CB -0.857 40.026 40.800 0.138 0.000 0.954 85 D HN 0.753 nan 8.370 nan 0.000 0.455 86 A N 0.954 123.831 122.820 0.096 0.000 1.902 86 A HA -0.189 4.563 4.320 0.719 0.000 0.217 86 A C 1.843 179.474 177.584 0.079 0.000 1.181 86 A CA 1.676 53.751 52.037 0.062 0.000 0.623 86 A CB -0.405 18.613 19.000 0.030 0.000 0.818 86 A HN 0.023 nan 8.150 nan 0.000 0.443 87 D N -1.076 119.378 120.400 0.090 0.000 2.104 87 D HA -0.141 4.930 4.640 0.719 0.000 0.194 87 D C 1.598 177.955 176.300 0.095 0.000 0.994 87 D CA 1.213 55.264 54.000 0.086 0.000 0.830 87 D CB -0.431 40.427 40.800 0.097 0.000 0.959 87 D HN 0.424 nan 8.370 nan 0.000 0.452 88 F N 1.632 121.551 119.950 -0.051 0.000 2.102 88 F HA -0.123 4.828 4.527 0.707 0.000 0.298 88 F C 2.254 178.039 175.800 -0.025 0.000 1.105 88 F CA 1.377 59.312 58.000 -0.108 0.000 1.239 88 F CB -0.073 38.840 39.000 -0.144 0.000 0.991 88 F HN -0.190 nan 8.300 nan 0.000 0.474 89 K N -0.586 119.913 120.400 0.166 0.000 2.063 89 K HA -0.211 4.541 4.320 0.719 0.000 0.208 89 K C 2.489 179.042 176.600 -0.078 0.000 1.048 89 K CA 1.601 57.904 56.287 0.027 0.000 0.928 89 K CB -0.517 32.010 32.500 0.045 0.000 0.713 89 K HN 0.281 nan 8.250 nan 0.000 0.442 90 S N 0.686 116.365 115.700 -0.034 0.000 2.368 90 S HA -0.152 4.750 4.470 0.719 0.000 0.225 90 S C 1.350 175.923 174.600 -0.044 0.000 1.030 90 S CA 1.720 59.904 58.200 -0.026 0.000 0.999 90 S CB -0.367 62.834 63.200 0.002 0.000 0.844 90 S HN 0.356 nan 8.310 nan 0.000 0.459 91 D N 1.232 121.571 120.400 -0.101 0.000 2.117 91 D HA -0.034 5.038 4.640 0.719 0.000 0.197 91 D C 1.849 178.044 176.300 -0.177 0.000 0.987 91 D CA 1.067 54.991 54.000 -0.126 0.000 0.829 91 D CB -0.385 40.320 40.800 -0.158 0.000 0.961 91 D HN 0.464 nan 8.370 nan 0.000 0.460 92 I N 0.555 120.922 120.570 -0.339 0.000 2.226 92 I HA -0.249 4.352 4.170 0.719 0.000 0.245 92 I C 2.289 178.304 176.117 -0.170 0.000 1.100 92 I CA 0.813 61.912 61.300 -0.335 0.000 1.374 92 I CB -0.141 37.581 38.000 -0.463 0.000 1.057 92 I HN -0.099 nan 8.210 nan 0.000 0.413 93 S N -0.106 115.524 115.700 -0.116 0.000 2.383 93 S HA -0.250 4.652 4.470 0.719 0.000 0.229 93 S C 1.932 176.517 174.600 -0.025 0.000 1.030 93 S CA 1.388 59.550 58.200 -0.063 0.000 1.002 93 S CB -0.470 62.707 63.200 -0.038 0.000 0.829 93 S HN 0.458 nan 8.310 nan 0.000 0.467 94 Y N 2.176 122.415 120.300 -0.102 0.000 2.145 94 Y HA -0.107 4.873 4.550 0.717 0.000 0.286 94 Y C 1.915 177.768 175.900 -0.079 0.000 1.145 94 Y CA 1.369 59.422 58.100 -0.078 0.000 1.148 94 Y CB -0.399 38.019 38.460 -0.069 0.000 0.981 94 Y HN 0.132 nan 8.280 nan 0.000 0.507 95 L N 0.188 121.413 121.223 0.004 0.000 2.046 95 L HA -0.260 4.511 4.340 0.719 0.000 0.208 95 L C 2.424 179.211 176.870 -0.139 0.000 1.077 95 L CA 1.790 56.581 54.840 -0.080 0.000 0.747 95 L CB -0.567 41.456 42.059 -0.060 0.000 0.896 95 L HN 0.203 nan 8.230 nan 0.000 0.432 96 K N -0.097 120.230 120.400 -0.122 0.000 2.147 96 K HA -0.151 4.601 4.320 0.719 0.000 0.205 96 K C 2.260 178.786 176.600 -0.122 0.000 1.049 96 K CA 1.657 57.880 56.287 -0.107 0.000 0.936 96 K CB -0.208 32.238 32.500 -0.091 0.000 0.722 96 K HN 0.376 nan 8.250 nan 0.000 0.446 97 S N 0.849 116.449 115.700 -0.167 0.000 2.474 97 S HA -0.037 4.864 4.470 0.719 0.000 0.235 97 S C 1.459 175.933 174.600 -0.211 0.000 0.997 97 S CA 0.812 58.903 58.200 -0.181 0.000 0.949 97 S CB 0.068 63.144 63.200 -0.206 0.000 0.766 97 S HN 0.067 nan 8.310 nan 0.000 0.517 98 K N 0.724 120.971 120.400 -0.254 0.000 2.387 98 K HA 0.318 5.069 4.320 0.719 0.000 0.198 98 K C 1.337 177.867 176.600 -0.116 0.000 1.022 98 K CA 0.540 56.701 56.287 -0.210 0.000 1.128 98 K CB -0.107 32.237 32.500 -0.261 0.000 0.853 98 K HN 0.580 nan 8.250 nan 0.000 0.523 99 G N 1.583 110.325 108.800 -0.097 0.000 2.175 99 G HA2 -0.221 4.170 3.960 0.719 0.000 0.244 99 G HA3 -0.221 4.170 3.960 0.719 0.000 0.244 99 G C -0.022 174.854 174.900 -0.040 0.000 0.982 99 G CA -0.118 44.947 45.100 -0.058 0.000 0.641 99 G HN 0.134 nan 8.290 nan 0.000 0.527 100 K N 0.448 120.819 120.400 -0.048 0.000 2.126 100 K HA 0.592 5.344 4.320 0.719 0.000 0.257 100 K C 0.273 176.852 176.600 -0.035 0.000 1.007 100 K CA -0.284 55.989 56.287 -0.024 0.000 0.928 100 K CB 0.893 33.382 32.500 -0.018 0.000 1.013 100 K HN 0.112 nan 8.250 nan 0.000 0.473 101 K N 1.066 121.455 120.400 -0.019 0.000 2.182 101 K HA 0.433 5.185 4.320 0.719 0.000 0.262 101 K C -0.578 175.994 176.600 -0.046 0.000 0.957 101 K CA -0.915 55.352 56.287 -0.033 0.000 0.842 101 K CB 1.757 34.247 32.500 -0.016 0.000 1.099 101 K HN 0.221 nan 8.250 nan 0.000 0.438 102 V N 2.662 122.544 119.914 -0.054 0.000 2.407 102 V HA 0.358 4.909 4.120 0.719 0.000 0.291 102 V C -0.320 175.814 176.094 0.067 0.000 1.018 102 V CA -0.981 61.299 62.300 -0.034 0.000 0.842 102 V CB 1.781 33.547 31.823 -0.095 0.000 0.996 102 V HN 0.403 nan 8.190 nan 0.000 0.426 103 V N 5.598 125.500 119.914 -0.019 0.000 2.628 103 V HA 0.479 5.031 4.120 0.719 0.000 0.306 103 V C -0.377 175.509 176.094 -0.347 0.000 1.045 103 V CA -0.775 61.436 62.300 -0.147 0.000 0.905 103 V CB 2.097 33.824 31.823 -0.159 0.000 0.997 103 V HN 0.708 nan 8.190 nan 0.000 0.436 104 L N 4.197 125.001 121.223 -0.697 0.000 2.278 104 L HA 0.501 5.273 4.340 0.719 0.000 0.287 104 L C 0.368 177.042 176.870 -0.327 0.000 1.072 104 L CA 0.812 55.115 54.840 -0.895 0.000 0.819 104 L CB 1.272 42.517 42.059 -1.357 0.000 1.176 104 L HN 0.696 nan 8.230 nan 0.000 0.435 105 S N 5.661 121.299 115.700 -0.104 0.000 2.499 105 S HA 0.606 5.508 4.470 0.719 0.000 0.279 105 S C -0.241 174.558 174.600 0.331 0.000 1.219 105 S CA -0.585 57.741 58.200 0.210 0.000 1.062 105 S CB 0.135 63.623 63.200 0.479 0.000 0.978 105 S HN 0.531 nan 8.310 nan 0.000 0.489 106 I N 4.959 125.702 120.570 0.288 0.000 2.339 106 I HA 0.600 5.201 4.170 0.719 0.000 0.290 106 I C 1.057 177.285 176.117 0.184 0.000 0.994 106 I CA -0.018 61.430 61.300 0.247 0.000 1.191 106 I CB 1.158 39.289 38.000 0.217 0.000 1.343 106 I HN 0.962 nan 8.210 nan 0.000 0.458 107 G N 4.176 113.017 108.800 0.068 0.000 2.591 107 G HA2 0.230 4.621 3.960 0.719 0.000 0.226 107 G HA3 0.230 4.621 3.960 0.719 0.000 0.226 107 G C 0.322 174.811 174.900 -0.685 0.000 1.598 107 G CA 0.048 45.042 45.100 -0.177 0.000 1.349 107 G HN 1.535 nan 8.290 nan 0.000 0.493 108 G N -0.628 107.574 108.800 -0.998 0.000 2.741 108 G HA2 0.062 4.453 3.960 0.719 0.000 0.222 108 G HA3 0.062 4.453 3.960 0.719 0.000 0.222 108 G C 0.712 175.157 174.900 -0.758 0.000 1.364 108 G CA 1.114 45.260 45.100 -1.589 0.000 0.866 108 G HN 1.642 nan 8.290 nan 0.000 0.555 109 Q N -0.538 118.898 119.800 -0.606 0.000 2.135 109 Q HA -0.124 4.647 4.340 0.719 0.000 0.204 109 Q C 2.221 178.053 176.000 -0.280 0.000 0.981 109 Q CA 2.397 57.981 55.803 -0.364 0.000 0.856 109 Q CB -0.197 28.369 28.738 -0.287 0.000 0.902 109 Q HN 0.667 nan 8.270 nan 0.000 0.425 110 N N -1.101 117.428 118.700 -0.284 0.000 2.282 110 N HA 0.135 5.307 4.740 0.719 0.000 0.185 110 N C 0.006 175.426 175.510 -0.149 0.000 1.099 110 N CA 0.053 52.995 53.050 -0.181 0.000 0.878 110 N CB 0.701 39.100 38.487 -0.147 0.000 0.993 110 N HN 0.106 nan 8.380 nan 0.000 0.481 111 G N 0.778 109.457 108.800 -0.201 0.000 2.442 111 G HA2 0.380 4.771 3.960 0.719 0.000 0.249 111 G HA3 0.380 4.771 3.960 0.719 0.000 0.249 111 G C -0.539 174.306 174.900 -0.091 0.000 1.263 111 G CA -0.025 45.003 45.100 -0.119 0.000 0.846 111 G HN -0.042 nan 8.290 nan 0.000 0.555 112 V N 2.655 122.546 119.914 -0.038 0.000 2.482 112 V HA 0.379 4.930 4.120 0.719 0.000 0.295 112 V C -0.388 175.701 176.094 -0.008 0.000 1.026 112 V CA -0.645 61.635 62.300 -0.033 0.000 0.856 112 V CB 1.749 33.559 31.823 -0.022 0.000 1.001 112 V HN 0.547 nan 8.190 nan 0.000 0.424 113 V N 6.734 126.628 119.914 -0.034 0.000 2.444 113 V HA 0.549 5.101 4.120 0.719 0.000 0.294 113 V C -0.479 175.551 176.094 -0.107 0.000 1.022 113 V CA -0.411 61.858 62.300 -0.053 0.000 0.850 113 V CB 1.831 33.605 31.823 -0.083 0.000 0.992 113 V HN 0.670 nan 8.190 nan 0.000 0.426 114 L N 6.315 127.489 121.223 -0.082 0.000 2.349 114 L HA 0.588 5.359 4.340 0.719 0.000 0.278 114 L C -0.606 176.209 176.870 -0.093 0.000 0.996 114 L CA -0.407 54.386 54.840 -0.077 0.000 0.825 114 L CB 1.859 43.901 42.059 -0.028 0.000 1.243 114 L HN 0.478 nan 8.230 nan 0.000 0.412 115 L N 5.297 126.447 121.223 -0.123 0.000 2.679 115 L HA 0.299 5.070 4.340 0.719 0.000 0.238 115 L C -1.578 175.255 176.870 -0.062 0.000 1.330 115 L CA -1.147 53.626 54.840 -0.110 0.000 0.935 115 L CB 0.764 42.708 42.059 -0.193 0.000 1.243 115 L HN 0.399 nan 8.230 nan 0.000 0.484 116 P HA -0.048 nan 4.420 nan 0.000 0.229 116 P C -0.364 176.930 177.300 -0.011 0.000 1.160 116 P CA 0.933 64.022 63.100 -0.017 0.000 0.777 116 P CB 0.185 31.880 31.700 -0.008 0.000 0.814 117 D N -3.086 117.308 120.400 -0.009 0.000 2.643 117 D HA 0.044 5.115 4.640 0.719 0.000 0.283 117 D C 0.589 176.891 176.300 0.003 0.000 1.242 117 D CA -0.881 53.118 54.000 -0.001 0.000 0.863 117 D CB -0.553 40.248 40.800 0.003 0.000 1.382 117 D HN -0.354 nan 8.370 nan 0.000 0.444 118 N N -0.620 118.084 118.700 0.008 0.000 2.166 118 N HA -0.197 4.974 4.740 0.719 0.000 0.186 118 N C 1.696 177.219 175.510 0.022 0.000 1.019 118 N CA 1.345 54.404 53.050 0.014 0.000 0.856 118 N CB -0.039 38.456 38.487 0.013 0.000 0.993 118 N HN 0.533 nan 8.380 nan 0.000 0.426 119 A N 1.049 123.881 122.820 0.020 0.000 1.883 119 A HA -0.069 4.683 4.320 0.719 0.000 0.217 119 A C 2.366 179.972 177.584 0.036 0.000 1.186 119 A CA 1.911 53.962 52.037 0.025 0.000 0.624 119 A CB -0.855 18.157 19.000 0.020 0.000 0.822 119 A HN 0.421 nan 8.150 nan 0.000 0.444 120 A N -0.402 122.437 122.820 0.031 0.000 1.902 120 A HA -0.160 4.592 4.320 0.719 0.000 0.217 120 A C 2.143 179.769 177.584 0.069 0.000 1.181 120 A CA 1.968 54.030 52.037 0.041 0.000 0.623 120 A CB -0.476 18.532 19.000 0.013 0.000 0.818 120 A HN 0.557 nan 8.150 nan 0.000 0.443 121 K N -0.485 119.944 120.400 0.049 0.000 2.063 121 K HA -0.228 4.524 4.320 0.719 0.000 0.208 121 K C 1.279 177.966 176.600 0.144 0.000 1.048 121 K CA 1.857 58.194 56.287 0.083 0.000 0.928 121 K CB -0.236 32.291 32.500 0.045 0.000 0.713 121 K HN 0.377 nan 8.250 nan 0.000 0.442 122 D N 0.183 120.635 120.400 0.088 0.000 2.144 122 D HA -0.105 4.967 4.640 0.719 0.000 0.200 122 D C 2.033 178.379 176.300 0.077 0.000 0.978 122 D CA 0.924 54.965 54.000 0.068 0.000 0.833 122 D CB -0.048 40.774 40.800 0.036 0.000 0.961 122 D HN 0.236 nan 8.370 nan 0.000 0.470 123 R N -0.390 120.167 120.500 0.094 0.000 2.081 123 R HA -0.118 4.654 4.340 0.719 0.000 0.235 123 R C 2.246 178.625 176.300 0.132 0.000 1.131 123 R CA 0.730 56.887 56.100 0.095 0.000 0.960 123 R CB -0.446 29.910 30.300 0.093 0.000 0.856 123 R HN 0.197 nan 8.270 nan 0.000 0.436 124 F N 1.556 121.518 119.950 0.020 0.000 2.075 124 F HA -0.160 4.782 4.527 0.693 0.000 0.297 124 F C 2.030 177.847 175.800 0.028 0.000 1.113 124 F CA 1.373 59.389 58.000 0.028 0.000 1.218 124 F CB -0.270 38.743 39.000 0.021 0.000 0.984 124 F HN -0.143 nan 8.300 nan 0.000 0.472 125 I N 0.604 121.210 120.570 0.059 0.000 2.127 125 I HA -0.396 4.206 4.170 0.719 0.000 0.241 125 I C 2.004 178.054 176.117 -0.111 0.000 1.075 125 I CA 2.238 63.499 61.300 -0.064 0.000 1.334 125 I CB -0.783 37.221 38.000 0.007 0.000 1.040 125 I HN 0.239 nan 8.210 nan 0.000 0.405 126 N N 0.145 118.810 118.700 -0.058 0.000 2.142 126 N HA -0.175 4.996 4.740 0.719 0.000 0.186 126 N C 1.978 177.467 175.510 -0.035 0.000 1.023 126 N CA 1.532 54.548 53.050 -0.056 0.000 0.852 126 N CB -0.086 38.386 38.487 -0.025 0.000 0.998 126 N HN 0.375 nan 8.380 nan 0.000 0.424 127 S N 0.790 116.472 115.700 -0.031 0.000 2.383 127 S HA -0.059 4.842 4.470 0.719 0.000 0.227 127 S C 1.902 176.490 174.600 -0.020 0.000 1.026 127 S CA 0.686 58.883 58.200 -0.005 0.000 0.981 127 S CB -0.530 62.681 63.200 0.017 0.000 0.818 127 S HN 0.244 nan 8.310 nan 0.000 0.472 128 I N 1.721 122.213 120.570 -0.130 0.000 2.286 128 I HA -0.168 4.434 4.170 0.719 0.000 0.245 128 I C 3.036 179.173 176.117 0.034 0.000 1.104 128 I CA 1.311 62.543 61.300 -0.114 0.000 1.397 128 I CB -0.469 37.344 38.000 -0.312 0.000 1.072 128 I HN 0.359 nan 8.210 nan 0.000 0.417 129 Q N 0.322 120.144 119.800 0.037 0.000 2.096 129 Q HA -0.185 4.587 4.340 0.719 0.000 0.204 129 Q C 2.429 178.545 176.000 0.194 0.000 0.982 129 Q CA 1.936 57.840 55.803 0.169 0.000 0.850 129 Q CB -0.160 28.561 28.738 -0.028 0.000 0.901 129 Q HN 0.423 nan 8.270 nan 0.000 0.422 130 S N 0.945 116.712 115.700 0.111 0.000 2.370 130 S HA -0.131 4.770 4.470 0.719 0.000 0.226 130 S C 1.937 176.634 174.600 0.162 0.000 1.033 130 S CA 1.004 59.274 58.200 0.117 0.000 1.011 130 S CB -0.218 63.031 63.200 0.081 0.000 0.852 130 S HN 0.270 nan 8.310 nan 0.000 0.457 131 L N 0.747 122.094 121.223 0.207 0.000 2.056 131 L HA -0.052 4.719 4.340 0.719 0.000 0.207 131 L C 2.191 179.321 176.870 0.434 0.000 1.078 131 L CA 0.988 56.040 54.840 0.352 0.000 0.749 131 L CB -0.520 41.749 42.059 0.351 0.000 0.901 131 L HN 0.289 nan 8.230 nan 0.000 0.433 132 I N -0.104 120.671 120.570 0.341 0.000 2.163 132 I HA -0.318 4.284 4.170 0.719 0.000 0.243 132 I C 2.092 178.332 176.117 0.205 0.000 1.085 132 I CA 1.303 62.790 61.300 0.312 0.000 1.347 132 I CB -0.403 37.662 38.000 0.108 0.000 1.044 132 I HN 0.271 nan 8.210 nan 0.000 0.408 133 D N 0.754 121.285 120.400 0.219 0.000 2.117 133 D HA -0.212 4.859 4.640 0.719 0.000 0.197 133 D C 2.079 178.402 176.300 0.039 0.000 0.987 133 D CA 1.216 55.312 54.000 0.159 0.000 0.829 133 D CB -0.245 40.657 40.800 0.171 0.000 0.961 133 D HN 0.273 nan 8.370 nan 0.000 0.460 134 K N -0.669 119.728 120.400 -0.005 0.000 2.057 134 K HA -0.142 4.609 4.320 0.719 0.000 0.206 134 K C 1.305 177.657 176.600 -0.413 0.000 1.050 134 K CA 1.103 57.251 56.287 -0.231 0.000 0.935 134 K CB 0.022 32.328 32.500 -0.323 0.000 0.715 134 K HN 0.175 nan 8.250 nan 0.000 0.439 135 Y N -1.122 119.140 120.300 -0.063 0.000 2.442 135 Y HA 0.266 5.252 4.550 0.726 0.000 0.250 135 Y C 1.046 176.701 175.900 -0.409 0.000 1.113 135 Y CA 0.246 58.180 58.100 -0.276 0.000 1.273 135 Y CB 1.297 39.448 38.460 -0.516 0.000 1.138 135 Y HN 0.265 nan 8.280 nan 0.000 0.522 136 G N 0.431 109.142 108.800 -0.148 0.000 2.182 136 G HA2 -0.301 4.091 3.960 0.719 0.000 0.248 136 G HA3 -0.301 4.091 3.960 0.719 0.000 0.248 136 G C -0.188 174.614 174.900 -0.163 0.000 1.042 136 G CA -0.427 44.598 45.100 -0.125 0.000 0.775 136 G HN 0.124 nan 8.290 nan 0.000 0.501 137 F N 0.545 120.475 119.950 -0.034 0.000 2.602 137 F HA 0.203 5.195 4.527 0.774 0.000 0.367 137 F C 1.611 177.311 175.800 -0.165 0.000 1.126 137 F CA 0.252 58.183 58.000 -0.115 0.000 1.321 137 F CB 0.542 39.467 39.000 -0.125 0.000 1.094 137 F HN 0.074 nan 8.300 nan 0.000 0.594 138 D N 1.079 121.482 120.400 0.005 0.000 2.347 138 D HA 0.171 5.243 4.640 0.719 0.000 0.213 138 D C 1.008 177.060 176.300 -0.413 0.000 0.985 138 D CA 0.911 54.832 54.000 -0.131 0.000 0.879 138 D CB 0.409 41.141 40.800 -0.112 0.000 0.919 138 D HN 0.677 nan 8.370 nan 0.000 0.526 139 G N 0.334 108.827 108.800 -0.512 0.000 2.321 139 G HA2 0.420 4.812 3.960 0.719 0.000 0.296 139 G HA3 0.420 4.812 3.960 0.719 0.000 0.296 139 G C -1.660 172.910 174.900 -0.550 0.000 1.287 139 G CA -0.672 43.774 45.100 -1.090 0.000 0.846 139 G HN 0.095 nan 8.290 nan 0.000 0.508 140 I N -2.099 118.203 120.570 -0.447 0.000 2.828 140 I HA 0.842 5.443 4.170 0.719 0.000 0.302 140 I C -1.834 174.217 176.117 -0.110 0.000 1.101 140 I CA -1.028 60.163 61.300 -0.181 0.000 1.031 140 I CB 2.669 40.668 38.000 -0.003 0.000 1.231 140 I HN 0.464 nan 8.210 nan 0.000 0.427 141 D N 4.962 125.347 120.400 -0.025 0.000 2.391 141 D HA 0.453 5.524 4.640 0.719 0.000 0.245 141 D C -0.939 175.460 176.300 0.166 0.000 1.069 141 D CA -0.456 53.593 54.000 0.082 0.000 0.831 141 D CB 1.561 42.453 40.800 0.153 0.000 1.204 141 D HN 0.449 nan 8.370 nan 0.000 0.503 142 I N 3.852 124.525 120.570 0.172 0.000 2.291 142 I HA 0.197 4.799 4.170 0.719 0.000 0.292 142 I C 0.097 176.346 176.117 0.219 0.000 1.064 142 I CA -0.102 61.320 61.300 0.203 0.000 1.269 142 I CB 0.896 39.018 38.000 0.203 0.000 1.418 142 I HN 0.511 nan 8.210 nan 0.000 0.485 143 D N 7.025 127.539 120.400 0.190 0.000 2.957 143 D HA 0.257 5.329 4.640 0.719 0.000 0.352 143 D C -0.244 176.031 176.300 -0.042 0.000 1.352 143 D CA -0.190 53.874 54.000 0.106 0.000 0.831 143 D CB 0.256 41.200 40.800 0.240 0.000 1.147 143 D HN 0.331 nan 8.370 nan 0.000 0.467 144 L N 1.282 122.512 121.223 0.013 0.000 2.281 144 L HA 0.291 5.063 4.340 0.719 0.000 0.285 144 L C 1.137 177.899 176.870 -0.180 0.000 1.074 144 L CA -0.161 54.636 54.840 -0.071 0.000 0.817 144 L CB 1.415 43.446 42.059 -0.048 0.000 1.168 144 L HN -0.111 nan 8.230 nan 0.000 0.434 145 Q N 1.831 121.488 119.800 -0.239 0.000 2.159 145 Q HA 0.214 4.985 4.340 0.719 0.000 0.217 145 Q C -0.201 175.683 176.000 -0.194 0.000 0.818 145 Q CA -0.031 55.597 55.803 -0.292 0.000 1.008 145 Q CB 1.257 29.826 28.738 -0.281 0.000 1.148 145 Q HN 0.753 nan 8.270 nan 0.000 0.491 146 S N -2.989 112.609 115.700 -0.170 0.000 2.596 146 S HA 0.643 5.545 4.470 0.719 0.000 0.270 146 S C 0.581 175.094 174.600 -0.145 0.000 1.155 146 S CA -0.147 57.980 58.200 -0.122 0.000 0.827 146 S CB 1.636 64.796 63.200 -0.067 0.000 1.130 146 S HN 0.269 nan 8.310 nan 0.000 0.467 147 G N 0.252 108.982 108.800 -0.116 0.000 2.155 147 G HA2 -0.205 4.186 3.960 0.719 0.000 0.257 147 G HA3 -0.205 4.186 3.960 0.719 0.000 0.257 147 G C -0.170 174.628 174.900 -0.171 0.000 0.983 147 G CA 0.482 45.565 45.100 -0.028 0.000 0.676 147 G HN 1.025 nan 8.290 nan 0.000 0.528 148 I N 0.281 120.568 120.570 -0.471 0.000 2.382 148 I HA 0.568 5.170 4.170 0.719 0.000 0.285 148 I C -0.545 175.235 176.117 -0.563 0.000 1.007 148 I CA -1.006 60.084 61.300 -0.349 0.000 1.142 148 I CB 1.090 38.963 38.000 -0.213 0.000 1.289 148 I HN 0.068 nan 8.210 nan 0.000 0.453 149 Y N 5.283 125.587 120.300 0.007 0.000 2.504 149 Y HA 0.452 5.439 4.550 0.728 0.000 0.344 149 Y C -0.479 175.394 175.900 -0.045 0.000 1.023 149 Y CA -0.860 57.226 58.100 -0.023 0.000 1.020 149 Y CB 1.882 40.329 38.460 -0.022 0.000 1.282 149 Y HN 0.301 nan 8.280 nan 0.000 0.454 150 L N 4.030 125.293 121.223 0.065 0.000 2.315 150 L HA 0.249 5.021 4.340 0.719 0.000 0.283 150 L C -0.052 176.844 176.870 0.044 0.000 1.089 150 L CA -0.300 54.540 54.840 -0.001 0.000 0.833 150 L CB -0.056 41.905 42.059 -0.164 0.000 1.170 150 L HN 0.630 nan 8.230 nan 0.000 0.442 151 N N 1.857 120.587 118.700 0.050 0.000 2.340 151 N HA 0.073 5.245 4.740 0.719 0.000 0.236 151 N C 0.452 175.983 175.510 0.034 0.000 1.296 151 N CA 0.094 53.166 53.050 0.036 0.000 0.896 151 N CB 0.564 39.069 38.487 0.030 0.000 1.127 151 N HN 0.665 nan 8.380 nan 0.000 0.442 152 G N 0.320 109.134 108.800 0.023 0.000 2.391 152 G HA2 -0.033 4.359 3.960 0.719 0.000 0.234 152 G HA3 -0.033 4.359 3.960 0.719 0.000 0.234 152 G C 0.588 175.511 174.900 0.038 0.000 1.284 152 G CA -0.085 45.032 45.100 0.028 0.000 0.873 152 G HN 0.775 nan 8.290 nan 0.000 0.549 153 N N -0.485 118.245 118.700 0.049 0.000 2.972 153 N HA -0.170 5.001 4.740 0.719 0.000 0.225 153 N C -0.030 175.523 175.510 0.072 0.000 0.883 153 N CA 1.354 54.434 53.050 0.051 0.000 1.010 153 N CB -0.737 37.769 38.487 0.033 0.000 1.052 153 N HN 0.655 nan 8.380 nan 0.000 0.598 154 D N 1.510 121.965 120.400 0.092 0.000 2.483 154 D HA 0.232 5.303 4.640 0.719 0.000 0.220 154 D C 1.155 177.608 176.300 0.255 0.000 1.173 154 D CA 0.491 54.569 54.000 0.131 0.000 0.964 154 D CB 0.220 41.081 40.800 0.102 0.000 1.046 154 D HN 0.408 nan 8.370 nan 0.000 0.517 155 T N -0.229 114.460 114.554 0.225 0.000 3.003 155 T HA 0.124 4.905 4.350 0.719 0.000 0.261 155 T C 0.614 175.344 174.700 0.049 0.000 1.003 155 T CA -0.551 61.694 62.100 0.242 0.000 0.917 155 T CB 0.224 69.155 68.868 0.105 0.000 1.084 155 T HN 0.132 nan 8.240 nan 0.000 0.522 156 N N 1.178 119.899 118.700 0.034 0.000 2.479 156 N HA 0.261 5.433 4.740 0.719 0.000 0.261 156 N C 0.381 175.815 175.510 -0.127 0.000 0.979 156 N CA -1.059 51.890 53.050 -0.170 0.000 0.930 156 N CB 1.237 39.621 38.487 -0.171 0.000 1.172 156 N HN 0.276 nan 8.380 nan 0.000 0.499 157 F N 3.312 123.163 119.950 -0.166 0.000 2.451 157 F HA 0.185 5.144 4.527 0.720 0.000 0.299 157 F C 1.235 176.972 175.800 -0.105 0.000 1.101 157 F CA 0.725 58.723 58.000 -0.004 0.000 1.436 157 F CB -0.045 38.979 39.000 0.039 0.000 1.074 157 F HN 0.301 nan 8.300 nan 0.000 0.553 158 K N 0.122 120.104 120.400 -0.698 0.000 2.365 158 K HA 0.079 4.830 4.320 0.719 0.000 0.197 158 K C -0.079 176.448 176.600 -0.123 0.000 1.042 158 K CA 0.508 56.466 56.287 -0.549 0.000 0.987 158 K CB -0.126 31.915 32.500 -0.765 0.000 0.779 158 K HN 0.278 nan 8.250 nan 0.000 0.484 159 N N 1.566 120.205 118.700 -0.101 0.000 2.711 159 N HA 0.166 5.338 4.740 0.719 0.000 0.263 159 N C -2.850 172.677 175.510 0.028 0.000 1.667 159 N CA -0.833 52.205 53.050 -0.020 0.000 0.785 159 N CB 1.512 39.966 38.487 -0.055 0.000 1.231 159 N HN 0.039 nan 8.380 nan 0.000 0.503 160 P HA 0.122 nan 4.420 nan 0.000 0.272 160 P C 0.727 178.066 177.300 0.065 0.000 1.230 160 P CA 0.117 63.276 63.100 0.099 0.000 0.788 160 P CB 1.145 32.916 31.700 0.119 0.000 0.949 161 T N -3.932 110.660 114.554 0.063 0.000 2.954 161 T HA 0.078 4.859 4.350 0.719 0.000 0.252 161 T C 0.615 175.336 174.700 0.035 0.000 0.983 161 T CA 0.095 62.221 62.100 0.043 0.000 0.941 161 T CB -0.753 68.139 68.868 0.040 0.000 1.141 161 T HN 0.279 nan 8.240 nan 0.000 0.500 162 T N 4.591 119.169 114.554 0.039 0.000 2.834 162 T HA 0.222 5.004 4.350 0.719 0.000 0.298 162 T C -1.698 173.010 174.700 0.015 0.000 0.966 162 T CA -0.806 61.312 62.100 0.029 0.000 1.141 162 T CB 1.291 70.180 68.868 0.036 0.000 0.905 162 T HN 0.048 nan 8.240 nan 0.000 0.535 163 P HA -0.178 nan 4.420 nan 0.000 0.215 163 P C 1.740 179.026 177.300 -0.024 0.000 1.157 163 P CA 0.806 63.903 63.100 -0.004 0.000 0.874 163 P CB 0.200 31.897 31.700 -0.004 0.000 0.790 164 Q N -0.190 119.593 119.800 -0.029 0.000 2.077 164 Q HA -0.188 4.584 4.340 0.719 0.000 0.206 164 Q C 1.951 177.897 176.000 -0.091 0.000 0.989 164 Q CA 1.852 57.614 55.803 -0.068 0.000 0.853 164 Q CB -1.053 27.653 28.738 -0.053 0.000 0.907 164 Q HN 0.198 nan 8.270 nan 0.000 0.418 165 I N -0.953 119.580 120.570 -0.060 0.000 2.233 165 I HA -0.212 4.390 4.170 0.719 0.000 0.243 165 I C 2.102 178.200 176.117 -0.031 0.000 1.093 165 I CA 0.768 62.030 61.300 -0.063 0.000 1.380 165 I CB -0.310 37.675 38.000 -0.025 0.000 1.067 165 I HN 0.075 nan 8.210 nan 0.000 0.413 166 V N 1.494 121.405 119.914 -0.005 0.000 2.287 166 V HA -0.295 4.257 4.120 0.719 0.000 0.248 166 V C 2.137 178.229 176.094 -0.002 0.000 1.053 166 V CA 2.021 64.328 62.300 0.011 0.000 1.027 166 V CB -0.850 30.983 31.823 0.016 0.000 0.646 166 V HN 0.462 nan 8.190 nan 0.000 0.447 167 N N -0.167 118.518 118.700 -0.026 0.000 2.216 167 N HA -0.017 5.154 4.740 0.719 0.000 0.183 167 N C 1.792 177.270 175.510 -0.053 0.000 1.017 167 N CA 1.029 54.059 53.050 -0.033 0.000 0.861 167 N CB -0.317 38.140 38.487 -0.051 0.000 0.986 167 N HN 0.386 nan 8.380 nan 0.000 0.428 168 L N 0.718 121.880 121.223 -0.101 0.000 2.017 168 L HA -0.097 4.674 4.340 0.719 0.000 0.208 168 L C 2.112 178.976 176.870 -0.011 0.000 1.073 168 L CA 0.902 55.673 54.840 -0.115 0.000 0.745 168 L CB -0.338 41.612 42.059 -0.181 0.000 0.894 168 L HN 0.088 nan 8.230 nan 0.000 0.432 169 I N -1.073 119.495 120.570 -0.002 0.000 2.163 169 I HA -0.361 4.240 4.170 0.719 0.000 0.243 169 I C 2.847 178.996 176.117 0.053 0.000 1.085 169 I CA 1.606 62.929 61.300 0.038 0.000 1.347 169 I CB -0.372 37.660 38.000 0.053 0.000 1.044 169 I HN 0.235 nan 8.210 nan 0.000 0.408 170 S N 0.453 116.179 115.700 0.043 0.000 2.359 170 S HA -0.217 4.684 4.470 0.719 0.000 0.224 170 S C 2.209 176.851 174.600 0.069 0.000 1.035 170 S CA 1.538 59.766 58.200 0.048 0.000 1.018 170 S CB -0.284 62.937 63.200 0.036 0.000 0.876 170 S HN 0.469 nan 8.310 nan 0.000 0.448 171 A N 1.248 124.129 122.820 0.101 0.000 1.902 171 A HA 0.012 4.764 4.320 0.719 0.000 0.217 171 A C 2.154 179.844 177.584 0.176 0.000 1.181 171 A CA 1.556 53.702 52.037 0.181 0.000 0.623 171 A CB -0.806 18.409 19.000 0.357 0.000 0.818 171 A HN 0.628 nan 8.150 nan 0.000 0.443 172 I N -0.815 119.859 120.570 0.174 0.000 2.226 172 I HA -0.281 4.320 4.170 0.719 0.000 0.245 172 I C 2.788 178.972 176.117 0.111 0.000 1.100 172 I CA 1.423 62.820 61.300 0.162 0.000 1.374 172 I CB -0.319 37.768 38.000 0.145 0.000 1.057 172 I HN 0.293 nan 8.210 nan 0.000 0.413 173 R N -0.038 120.509 120.500 0.080 0.000 2.081 173 R HA -0.124 4.648 4.340 0.719 0.000 0.235 173 R C 2.321 178.636 176.300 0.026 0.000 1.131 173 R CA 1.936 58.066 56.100 0.051 0.000 0.960 173 R CB -0.728 29.596 30.300 0.040 0.000 0.856 173 R HN 0.341 nan 8.270 nan 0.000 0.436 174 T N 1.491 116.061 114.554 0.027 0.000 2.708 174 T HA -0.089 4.693 4.350 0.719 0.000 0.266 174 T C 1.950 176.631 174.700 -0.032 0.000 1.037 174 T CA 1.243 63.341 62.100 -0.003 0.000 1.146 174 T CB -0.162 68.707 68.868 0.002 0.000 0.865 174 T HN 0.134 nan 8.240 nan 0.000 0.435 175 I N 0.944 121.507 120.570 -0.012 0.000 2.179 175 I HA -0.191 4.411 4.170 0.719 0.000 0.242 175 I C 2.802 178.816 176.117 -0.171 0.000 1.088 175 I CA 1.092 62.374 61.300 -0.030 0.000 1.357 175 I CB -0.472 37.556 38.000 0.046 0.000 1.051 175 I HN 0.231 nan 8.210 nan 0.000 0.409 176 S N 0.591 116.194 115.700 -0.161 0.000 2.370 176 S HA -0.233 4.669 4.470 0.719 0.000 0.226 176 S C 1.598 176.058 174.600 -0.233 0.000 1.033 176 S CA 1.874 59.896 58.200 -0.296 0.000 1.011 176 S CB -0.337 62.896 63.200 0.054 0.000 0.852 176 S HN 0.378 nan 8.310 nan 0.000 0.457 177 D N -0.308 120.025 120.400 -0.111 0.000 2.378 177 D HA -0.006 5.066 4.640 0.719 0.000 0.227 177 D C 1.304 177.526 176.300 -0.131 0.000 1.012 177 D CA 0.426 54.374 54.000 -0.086 0.000 0.905 177 D CB -0.384 40.391 40.800 -0.042 0.000 0.895 177 D HN 0.616 nan 8.370 nan 0.000 0.532 178 H N -1.175 117.678 119.070 -0.362 0.000 2.548 178 H HA 0.009 4.996 4.556 0.718 0.000 0.265 178 H C -0.269 174.505 175.328 -0.923 0.000 0.969 178 H CA 0.356 56.042 56.048 -0.605 0.000 1.155 178 H CB 0.521 29.860 29.762 -0.705 0.000 1.394 178 H HN 0.065 nan 8.280 nan 0.000 0.570 179 Y N -1.314 118.818 120.300 -0.279 0.000 2.662 179 Y HA 0.448 5.433 4.550 0.725 0.000 0.335 179 Y C 1.036 176.879 175.900 -0.094 0.000 1.066 179 Y CA -0.487 57.489 58.100 -0.208 0.000 1.116 179 Y CB 0.717 39.050 38.460 -0.212 0.000 1.308 179 Y HN -0.020 nan 8.280 nan 0.000 0.502 180 G N 0.504 109.409 108.800 0.175 0.000 2.525 180 G HA2 0.223 4.614 3.960 0.719 0.000 0.276 180 G HA3 0.223 4.614 3.960 0.719 0.000 0.276 180 G C -1.659 173.320 174.900 0.133 0.000 1.388 180 G CA -0.926 44.238 45.100 0.106 0.000 1.050 180 G HN 0.486 nan 8.290 nan 0.000 0.520 181 P HA 0.005 nan 4.420 nan 0.000 0.223 181 P C 0.334 177.693 177.300 0.099 0.000 1.151 181 P CA 0.958 64.107 63.100 0.082 0.000 0.787 181 P CB 0.317 32.047 31.700 0.049 0.000 0.788 182 D N -1.270 119.195 120.400 0.110 0.000 2.340 182 D HA 0.059 5.131 4.640 0.719 0.000 0.217 182 D C 0.238 176.596 176.300 0.096 0.000 1.081 182 D CA -0.341 53.708 54.000 0.081 0.000 0.842 182 D CB -0.619 40.211 40.800 0.049 0.000 0.934 182 D HN 0.131 nan 8.370 nan 0.000 0.511 183 F N 1.774 121.736 119.950 0.021 0.000 2.578 183 F HA 0.100 5.061 4.527 0.724 0.000 0.381 183 F C 0.125 175.912 175.800 -0.023 0.000 1.069 183 F CA -0.205 57.799 58.000 0.006 0.000 1.231 183 F CB 0.449 39.491 39.000 0.070 0.000 1.086 183 F HN -0.164 nan 8.300 nan 0.000 0.564 184 L N 7.748 128.589 121.223 -0.636 0.000 2.289 184 L HA 0.495 5.267 4.340 0.719 0.000 0.285 184 L C -1.449 175.089 176.870 -0.554 0.000 1.049 184 L CA -1.055 53.509 54.840 -0.460 0.000 0.804 184 L CB 1.240 43.084 42.059 -0.358 0.000 1.195 184 L HN 0.690 nan 8.230 nan 0.000 0.428 185 L N 5.272 126.301 121.223 -0.324 0.000 2.349 185 L HA 0.618 5.390 4.340 0.719 0.000 0.278 185 L C -0.496 176.167 176.870 -0.345 0.000 0.996 185 L CA 0.182 54.891 54.840 -0.218 0.000 0.825 185 L CB 1.767 43.821 42.059 -0.008 0.000 1.243 185 L HN 0.681 nan 8.230 nan 0.000 0.412 186 S N 4.858 120.376 115.700 -0.303 0.000 2.671 186 S HA 0.964 5.866 4.470 0.719 0.000 0.299 186 S C -0.590 173.935 174.600 -0.125 0.000 1.116 186 S CA -0.870 57.118 58.200 -0.353 0.000 0.912 186 S CB 1.915 64.890 63.200 -0.374 0.000 1.130 186 S HN 0.816 nan 8.310 nan 0.000 0.501 187 M N -0.771 118.734 119.600 -0.159 0.000 2.520 187 M HA 0.838 5.750 4.480 0.719 0.000 0.280 187 M C -1.476 174.819 176.300 -0.007 0.000 1.232 187 M CA -1.103 54.207 55.300 0.016 0.000 0.892 187 M CB 2.056 34.726 32.600 0.117 0.000 1.728 187 M HN 0.862 nan 8.290 nan 0.000 0.475 188 A N 1.635 124.525 122.820 0.116 0.000 3.297 188 A HA 0.620 5.371 4.320 0.719 0.000 0.304 188 A C -2.840 174.634 177.584 -0.183 0.000 0.963 188 A CA -1.257 50.881 52.037 0.168 0.000 0.935 188 A CB -0.126 19.140 19.000 0.443 0.000 1.093 188 A HN 0.583 nan 8.150 nan 0.000 0.480 189 P HA 0.199 nan 4.420 nan 0.000 0.274 189 P C -0.164 176.845 177.300 -0.484 0.000 1.231 189 P CA 0.137 62.705 63.100 -0.886 0.000 0.790 189 P CB 0.899 31.710 31.700 -1.482 0.000 0.951 190 E N -0.273 119.657 120.200 -0.451 0.000 2.392 190 E HA 0.046 4.827 4.350 0.719 0.000 0.259 190 E C 1.445 177.973 176.600 -0.119 0.000 1.108 190 E CA 0.022 56.281 56.400 -0.235 0.000 0.916 190 E CB 0.232 29.843 29.700 -0.149 0.000 0.989 190 E HN 0.487 nan 8.360 nan 0.000 0.432 191 T N -0.998 113.477 114.554 -0.132 0.000 2.759 191 T HA -0.232 4.550 4.350 0.719 0.000 0.269 191 T C 1.858 176.470 174.700 -0.146 0.000 1.042 191 T CA 1.098 63.121 62.100 -0.128 0.000 1.140 191 T CB -0.284 68.515 68.868 -0.115 0.000 0.864 191 T HN 0.484 nan 8.240 nan 0.000 0.455 192 A N 0.733 123.386 122.820 -0.279 0.000 1.978 192 A HA -0.028 4.724 4.320 0.719 0.000 0.220 192 A C 2.059 179.299 177.584 -0.574 0.000 1.170 192 A CA 1.367 52.975 52.037 -0.714 0.000 0.636 192 A CB -1.172 16.973 19.000 -1.426 0.000 0.810 192 A HN 0.721 nan 8.150 nan 0.000 0.448 193 Y N -1.496 118.588 120.300 -0.360 0.000 2.561 193 Y HA 0.074 5.071 4.550 0.745 0.000 0.291 193 Y C 1.860 177.713 175.900 -0.078 0.000 1.141 193 Y CA 0.731 58.715 58.100 -0.195 0.000 1.303 193 Y CB 0.111 38.498 38.460 -0.120 0.000 1.015 193 Y HN 0.142 nan 8.280 nan 0.000 0.547 194 V N -1.691 118.236 119.914 0.022 0.000 3.938 194 V HA -0.063 4.489 4.120 0.719 0.000 0.193 194 V C 1.433 177.507 176.094 -0.033 0.000 1.148 194 V CA 0.113 62.413 62.300 0.001 0.000 1.354 194 V CB -0.440 31.361 31.823 -0.036 0.000 1.627 194 V HN -0.096 nan 8.190 nan 0.000 0.512 195 Q N 1.443 121.153 119.800 -0.150 0.000 2.226 195 Q HA -0.053 4.718 4.340 0.719 0.000 0.204 195 Q C 2.031 177.976 176.000 -0.092 0.000 0.975 195 Q CA 1.628 57.248 55.803 -0.305 0.000 0.866 195 Q CB -0.769 27.766 28.738 -0.338 0.000 0.915 195 Q HN 0.724 nan 8.270 nan 0.000 0.440 196 G N -0.075 108.767 108.800 0.070 0.000 2.479 196 G HA2 -0.211 4.180 3.960 0.719 0.000 0.220 196 G HA3 -0.211 4.180 3.960 0.719 0.000 0.220 196 G C 1.345 176.502 174.900 0.428 0.000 1.115 196 G CA 0.642 45.971 45.100 0.382 0.000 0.757 196 G HN 0.504 nan 8.290 nan 0.000 0.560 197 G N -0.380 108.611 108.800 0.318 0.000 2.498 197 G HA2 -0.240 4.151 3.960 0.719 0.000 0.219 197 G HA3 -0.240 4.151 3.960 0.719 0.000 0.219 197 G C 1.451 176.636 174.900 0.475 0.000 1.119 197 G CA 0.810 46.166 45.100 0.427 0.000 0.766 197 G HN 0.473 nan 8.290 nan 0.000 0.552 198 Y N 1.452 121.893 120.300 0.235 0.000 2.293 198 Y HA -0.052 4.929 4.550 0.718 0.000 0.291 198 Y C 2.827 178.811 175.900 0.142 0.000 1.137 198 Y CA 1.704 59.920 58.100 0.193 0.000 1.202 198 Y CB 0.216 38.643 38.460 -0.055 0.000 0.990 198 Y HN 0.223 nan 8.280 nan 0.000 0.537 199 S N -0.597 115.203 115.700 0.167 0.000 2.427 199 S HA 0.461 5.363 4.470 0.719 0.000 0.224 199 S C 0.402 174.985 174.600 -0.027 0.000 1.047 199 S CA 0.333 58.536 58.200 0.005 0.000 0.953 199 S CB -0.058 63.106 63.200 -0.060 0.000 0.824 199 S HN 0.396 nan 8.310 nan 0.000 0.502 200 A N 0.140 123.004 122.820 0.074 0.000 2.606 200 A HA 0.711 5.462 4.320 0.719 0.000 0.293 200 A C -2.095 175.658 177.584 0.282 0.000 1.082 200 A CA -0.444 51.646 52.037 0.089 0.000 0.685 200 A CB 0.922 19.863 19.000 -0.098 0.000 1.284 200 A HN 0.264 nan 8.150 nan 0.000 0.408 201 Y N 0.828 121.202 120.300 0.124 0.000 2.594 201 Y HA 0.568 5.549 4.550 0.720 0.000 0.338 201 Y C 0.251 176.233 175.900 0.137 0.000 1.019 201 Y CA 0.553 58.744 58.100 0.152 0.000 1.306 201 Y CB 1.311 39.852 38.460 0.134 0.000 1.094 201 Y HN 1.527 nan 8.280 nan 0.000 0.534 202 G N 1.951 110.697 108.800 -0.090 0.000 2.376 202 G HA2 0.411 4.802 3.960 0.719 0.000 0.302 202 G HA3 0.411 4.802 3.960 0.719 0.000 0.302 202 G C -0.547 174.389 174.900 0.061 0.000 1.586 202 G CA -0.096 44.989 45.100 -0.027 0.000 0.907 202 G HN 1.017 nan 8.290 nan 0.000 0.655 203 S N -1.324 114.419 115.700 0.071 0.000 3.736 203 S HA -0.344 4.558 4.470 0.719 0.000 0.627 203 S C 2.072 176.709 174.600 0.062 0.000 2.426 203 S CA 2.610 60.908 58.200 0.164 0.000 4.022 203 S CB -1.495 61.832 63.200 0.212 0.000 0.237 203 S HN 2.188 nan 8.310 nan 0.000 0.967 204 I N -1.015 119.509 120.570 -0.076 0.000 2.830 204 I HA 0.195 4.796 4.170 0.719 0.000 0.263 204 I C 0.757 176.435 176.117 -0.731 0.000 1.230 204 I CA 0.461 61.399 61.300 -0.604 0.000 1.480 204 I CB -0.428 36.920 38.000 -1.086 0.000 1.095 204 I HN 0.443 nan 8.210 nan 0.000 0.455 205 W N 3.309 124.449 121.300 -0.266 0.000 2.529 205 W HA 0.457 5.555 4.660 0.731 0.000 0.319 205 W C 1.482 177.902 176.519 -0.166 0.000 1.362 205 W CA 0.906 58.136 57.345 -0.192 0.000 1.348 205 W CB 0.145 29.544 29.460 -0.102 0.000 1.403 205 W HN 0.337 nan 8.180 nan 0.000 0.519 206 G N 1.756 110.574 108.800 0.031 0.000 2.162 206 G HA2 -0.347 4.044 3.960 0.719 0.000 0.260 206 G HA3 -0.347 4.044 3.960 0.719 0.000 0.260 206 G C 1.138 176.044 174.900 0.009 0.000 0.976 206 G CA 0.273 45.432 45.100 0.099 0.000 0.655 206 G HN 0.872 nan 8.290 nan 0.000 0.533 207 A N -0.981 121.816 122.820 -0.039 0.000 2.067 207 A HA 0.247 4.999 4.320 0.719 0.000 0.219 207 A C 1.792 179.462 177.584 0.145 0.000 1.158 207 A CA 1.965 54.008 52.037 0.010 0.000 0.661 207 A CB -0.307 18.703 19.000 0.016 0.000 0.801 207 A HN 0.691 nan 8.150 nan 0.000 0.452 208 Y N -0.162 120.199 120.300 0.102 0.000 2.544 208 Y HA 0.128 5.098 4.550 0.699 0.000 0.286 208 Y C 1.903 177.858 175.900 0.092 0.000 1.141 208 Y CA 0.259 58.402 58.100 0.073 0.000 1.299 208 Y CB -0.161 38.317 38.460 0.030 0.000 1.030 208 Y HN 0.206 nan 8.280 nan 0.000 0.543 209 L N 0.864 122.207 121.223 0.199 0.000 2.012 209 L HA -0.199 4.572 4.340 0.719 0.000 0.210 209 L C -0.295 176.806 176.870 0.385 0.000 1.073 209 L CA 1.335 56.234 54.840 0.099 0.000 0.748 209 L CB -1.833 40.155 42.059 -0.118 0.000 0.891 209 L HN 0.145 nan 8.230 nan 0.000 0.431 210 P HA -0.145 nan 4.420 nan 0.000 0.219 210 P C 1.804 179.295 177.300 0.318 0.000 1.150 210 P CA 1.474 64.827 63.100 0.421 0.000 0.814 210 P CB 0.048 31.945 31.700 0.328 0.000 0.787 211 I N -0.508 120.177 120.570 0.191 0.000 2.163 211 I HA -0.212 4.390 4.170 0.719 0.000 0.240 211 I C 2.637 178.872 176.117 0.197 0.000 1.081 211 I CA 1.303 62.667 61.300 0.106 0.000 1.353 211 I CB -0.716 37.222 38.000 -0.103 0.000 1.054 211 I HN -0.183 nan 8.210 nan 0.000 0.407 212 I N 0.021 120.758 120.570 0.278 0.000 2.118 212 I HA -0.376 4.226 4.170 0.719 0.000 0.241 212 I C 2.695 179.000 176.117 0.314 0.000 1.070 212 I CA 1.934 63.419 61.300 0.309 0.000 1.327 212 I CB -0.567 37.676 38.000 0.405 0.000 1.034 212 I HN 0.192 nan 8.210 nan 0.000 0.405 213 Y N 1.565 122.054 120.300 0.314 0.000 2.181 213 Y HA -0.187 4.793 4.550 0.718 0.000 0.288 213 Y C 2.391 178.385 175.900 0.157 0.000 1.146 213 Y CA 1.678 59.914 58.100 0.228 0.000 1.164 213 Y CB -0.597 38.086 38.460 0.373 0.000 0.982 213 Y HN 0.102 nan 8.280 nan 0.000 0.515 214 G N -0.910 108.067 108.800 0.295 0.000 2.534 214 G HA2 -0.136 4.256 3.960 0.719 0.000 0.217 214 G HA3 -0.136 4.256 3.960 0.719 0.000 0.217 214 G C 1.030 175.966 174.900 0.061 0.000 1.128 214 G CA 1.224 46.426 45.100 0.172 0.000 0.784 214 G HN 0.528 nan 8.290 nan 0.000 0.542 215 V N -1.505 118.443 119.914 0.058 0.000 3.253 215 V HA 0.321 4.873 4.120 0.719 0.000 0.320 215 V C 1.935 178.034 176.094 0.008 0.000 1.442 215 V CA 0.565 62.888 62.300 0.038 0.000 1.097 215 V CB 0.192 32.055 31.823 0.067 0.000 1.008 215 V HN 0.419 nan 8.190 nan 0.000 0.463 216 K N 2.117 122.493 120.400 -0.039 0.000 2.152 216 K HA -0.212 4.540 4.320 0.719 0.000 0.206 216 K C 1.394 177.966 176.600 -0.047 0.000 1.048 216 K CA 2.150 58.407 56.287 -0.050 0.000 0.933 216 K CB -0.623 31.797 32.500 -0.132 0.000 0.721 216 K HN 0.638 nan 8.250 nan 0.000 0.447 217 D N 1.151 121.516 120.400 -0.059 0.000 2.363 217 D HA -0.098 4.973 4.640 0.719 0.000 0.226 217 D C 0.889 177.186 176.300 -0.005 0.000 1.020 217 D CA 0.626 54.604 54.000 -0.036 0.000 0.892 217 D CB 0.154 40.927 40.800 -0.044 0.000 0.900 217 D HN 0.409 nan 8.370 nan 0.000 0.531 218 K N -0.469 119.936 120.400 0.008 0.000 2.402 218 K HA 0.160 4.911 4.320 0.719 0.000 0.203 218 K C 0.231 176.847 176.600 0.027 0.000 1.077 218 K CA -0.603 55.706 56.287 0.037 0.000 1.051 218 K CB 1.047 33.584 32.500 0.062 0.000 0.907 218 K HN -0.020 nan 8.250 nan 0.000 0.554 219 L N 2.045 123.268 121.223 0.001 0.000 2.361 219 L HA 0.073 4.845 4.340 0.719 0.000 0.278 219 L C 0.843 177.670 176.870 -0.072 0.000 1.113 219 L CA 0.781 55.600 54.840 -0.035 0.000 0.849 219 L CB 1.038 43.093 42.059 -0.006 0.000 1.155 219 L HN 0.042 nan 8.230 nan 0.000 0.452 220 T N 4.545 118.989 114.554 -0.183 0.000 2.770 220 T HA 0.044 4.826 4.350 0.719 0.000 0.263 220 T C -0.615 174.006 174.700 -0.131 0.000 1.039 220 T CA 1.747 63.720 62.100 -0.212 0.000 1.142 220 T CB -0.223 68.406 68.868 -0.398 0.000 0.868 220 T HN 0.635 nan 8.240 nan 0.000 0.435 221 Y N -1.235 119.028 120.300 -0.061 0.000 2.641 221 Y HA 0.681 5.655 4.550 0.707 0.000 0.333 221 Y C -1.475 174.333 175.900 -0.154 0.000 1.174 221 Y CA -2.332 55.716 58.100 -0.087 0.000 1.057 221 Y CB 0.778 39.184 38.460 -0.089 0.000 1.322 221 Y HN 0.057 nan 8.280 nan 0.000 0.457 222 I N 2.963 123.589 120.570 0.092 0.000 2.433 222 I HA 0.553 5.154 4.170 0.719 0.000 0.292 222 I C -1.418 174.715 176.117 0.027 0.000 1.001 222 I CA -0.902 60.382 61.300 -0.027 0.000 1.119 222 I CB 1.276 39.300 38.000 0.040 0.000 1.289 222 I HN 0.911 nan 8.210 nan 0.000 0.438 223 H N 5.924 125.116 119.070 0.205 0.000 2.645 223 H HA 0.458 5.420 4.556 0.678 0.000 0.257 223 H C -0.764 174.645 175.328 0.136 0.000 1.269 223 H CA -0.960 55.187 56.048 0.164 0.000 1.409 223 H CB -0.023 29.857 29.762 0.197 0.000 1.434 223 H HN 0.215 nan 8.280 nan 0.000 0.505 224 V N 2.678 122.723 119.914 0.219 0.000 2.788 224 V HA -0.088 4.463 4.120 0.719 0.000 0.307 224 V C 0.754 176.965 176.094 0.196 0.000 1.069 224 V CA 0.169 62.557 62.300 0.147 0.000 1.173 224 V CB 0.549 32.457 31.823 0.142 0.000 0.925 224 V HN 0.806 nan 8.190 nan 0.000 0.492 225 Q N 3.934 123.708 119.800 -0.043 0.000 2.348 225 Q HA 0.150 4.922 4.340 0.719 0.000 0.251 225 Q C 0.149 176.014 176.000 -0.225 0.000 1.113 225 Q CA 0.019 55.595 55.803 -0.378 0.000 0.902 225 Q CB 0.029 28.222 28.738 -0.908 0.000 1.333 225 Q HN 0.713 nan 8.270 nan 0.000 0.457 226 H N 3.968 123.026 119.070 -0.021 0.000 2.989 226 H HA 0.107 5.093 4.556 0.716 0.000 0.284 226 H C -0.652 174.846 175.328 0.283 0.000 1.440 226 H CA -0.231 55.949 56.048 0.220 0.000 1.209 226 H CB -0.702 29.273 29.762 0.356 0.000 1.453 226 H HN 0.435 nan 8.280 nan 0.000 0.550 227 F N -3.528 116.513 119.950 0.151 0.000 2.773 227 F HA 0.241 5.191 4.527 0.704 0.000 0.314 227 F C -0.190 175.607 175.800 -0.005 0.000 1.160 227 F CA -1.664 56.365 58.000 0.049 0.000 0.920 227 F CB 0.539 39.575 39.000 0.060 0.000 1.323 227 F HN -0.173 nan 8.300 nan 0.000 0.457 228 N N -0.025 118.794 118.700 0.199 0.000 2.708 228 N HA -0.211 4.961 4.740 0.719 0.000 0.251 228 N C 0.234 175.730 175.510 -0.023 0.000 1.017 228 N CA 1.038 54.122 53.050 0.057 0.000 0.742 228 N CB -0.919 37.592 38.487 0.040 0.000 0.943 228 N HN 1.004 nan 8.380 nan 0.000 0.539 229 A N -1.407 121.402 122.820 -0.018 0.000 2.551 229 A HA 0.581 5.332 4.320 0.719 0.000 0.252 229 A C 1.529 179.113 177.584 0.000 0.000 1.199 229 A CA 1.178 53.203 52.037 -0.020 0.000 0.972 229 A CB 0.296 19.300 19.000 0.007 0.000 1.153 229 A HN 0.952 nan 8.150 nan 0.000 0.559 230 G N 0.409 109.191 108.800 -0.029 0.000 2.622 230 G HA2 -0.269 4.122 3.960 0.719 0.000 0.307 230 G HA3 -0.269 4.122 3.960 0.719 0.000 0.307 230 G C 0.425 175.311 174.900 -0.023 0.000 1.226 230 G CA 0.414 45.503 45.100 -0.017 0.000 0.997 230 G HN 1.072 nan 8.290 nan 0.000 0.551 231 S N 0.085 115.820 115.700 0.059 0.000 2.690 231 S HA 0.732 5.634 4.470 0.719 0.000 0.291 231 S C 0.385 175.127 174.600 0.237 0.000 1.138 231 S CA 0.229 58.506 58.200 0.129 0.000 1.013 231 S CB 1.676 64.928 63.200 0.087 0.000 1.053 231 S HN 1.825 nan 8.310 nan 0.000 0.539 232 G N 0.552 109.540 108.800 0.314 0.000 2.731 232 G HA2 0.604 4.995 3.960 0.719 0.000 0.298 232 G HA3 0.604 4.995 3.960 0.719 0.000 0.298 232 G C -1.146 173.819 174.900 0.108 0.000 1.424 232 G CA -0.708 44.504 45.100 0.187 0.000 1.029 232 G HN 0.644 nan 8.290 nan 0.000 0.518 233 I N 2.122 122.718 120.570 0.044 0.000 2.352 233 I HA 0.368 4.970 4.170 0.719 0.000 0.290 233 I C 1.251 177.285 176.117 -0.139 0.000 1.036 233 I CA -0.345 60.968 61.300 0.022 0.000 1.336 233 I CB 1.341 39.404 38.000 0.105 0.000 1.407 233 I HN 0.509 nan 8.210 nan 0.000 0.497 234 G N 5.098 113.878 108.800 -0.035 0.000 2.528 234 G HA2 0.364 4.755 3.960 0.719 0.000 0.289 234 G HA3 0.364 4.755 3.960 0.719 0.000 0.289 234 G C 0.628 175.359 174.900 -0.282 0.000 1.192 234 G CA -0.698 44.309 45.100 -0.156 0.000 0.921 234 G HN 0.666 nan 8.290 nan 0.000 0.512 235 M N 0.440 119.900 119.600 -0.232 0.000 2.632 235 M HA -0.007 4.905 4.480 0.719 0.000 0.256 235 M C 1.304 177.651 176.300 0.079 0.000 1.080 235 M CA 0.713 55.897 55.300 -0.193 0.000 1.084 235 M CB -0.022 32.560 32.600 -0.030 0.000 1.439 235 M HN 0.646 nan 8.290 nan 0.000 0.509 236 D N -0.890 119.614 120.400 0.172 0.000 2.340 236 D HA 0.097 5.169 4.640 0.719 0.000 0.220 236 D C 1.322 177.711 176.300 0.150 0.000 1.039 236 D CA 0.761 54.856 54.000 0.158 0.000 0.866 236 D CB -0.358 40.549 40.800 0.179 0.000 0.913 236 D HN 0.380 nan 8.370 nan 0.000 0.523 237 G N 0.081 108.976 108.800 0.158 0.000 2.184 237 G HA2 -0.319 4.073 3.960 0.719 0.000 0.264 237 G HA3 -0.319 4.073 3.960 0.719 0.000 0.264 237 G C -0.078 174.872 174.900 0.084 0.000 0.975 237 G CA 0.086 45.287 45.100 0.168 0.000 0.642 237 G HN 0.512 nan 8.290 nan 0.000 0.536 238 N N 0.324 119.056 118.700 0.053 0.000 2.524 238 N HA 0.448 5.620 4.740 0.719 0.000 0.283 238 N C -0.120 175.245 175.510 -0.242 0.000 1.142 238 N CA -0.452 52.521 53.050 -0.129 0.000 0.984 238 N CB 0.451 38.791 38.487 -0.245 0.000 1.155 238 N HN 0.424 nan 8.380 nan 0.000 0.467 239 N N 0.916 119.447 118.700 -0.283 0.000 2.488 239 N HA 0.189 5.361 4.740 0.719 0.000 0.274 239 N C -1.346 173.927 175.510 -0.396 0.000 1.111 239 N CA -0.067 52.865 53.050 -0.197 0.000 0.974 239 N CB 0.732 39.164 38.487 -0.092 0.000 1.089 239 N HN 0.431 nan 8.380 nan 0.000 0.465 240 Y N 0.460 120.821 120.300 0.101 0.000 2.485 240 Y HA 0.333 5.315 4.550 0.719 0.000 0.345 240 Y C 0.150 176.174 175.900 0.208 0.000 0.998 240 Y CA -1.150 57.048 58.100 0.164 0.000 1.059 240 Y CB 1.370 39.937 38.460 0.178 0.000 1.234 240 Y HN 0.414 nan 8.280 nan 0.000 0.461 241 N N 2.936 121.793 118.700 0.262 0.000 2.455 241 N HA 0.095 5.267 4.740 0.719 0.000 0.280 241 N C -0.667 174.679 175.510 -0.273 0.000 1.055 241 N CA -0.586 52.480 53.050 0.026 0.000 0.961 241 N CB 1.443 39.944 38.487 0.022 0.000 1.121 241 N HN 0.689 nan 8.380 nan 0.000 0.476 242 Q N -0.015 119.368 119.800 -0.696 0.000 2.428 242 Q HA 0.193 4.965 4.340 0.719 0.000 0.276 242 Q C 0.740 176.489 176.000 -0.418 0.000 1.059 242 Q CA 0.272 55.389 55.803 -1.143 0.000 0.923 242 Q CB 0.225 28.539 28.738 -0.706 0.000 1.283 242 Q HN 0.799 nan 8.270 nan 0.000 0.447 243 G N 0.808 109.456 108.800 -0.254 0.000 2.143 243 G HA2 -0.292 4.100 3.960 0.719 0.000 0.249 243 G HA3 -0.292 4.100 3.960 0.719 0.000 0.249 243 G C 0.072 174.958 174.900 -0.024 0.000 0.981 243 G CA 0.376 45.436 45.100 -0.066 0.000 0.665 243 G HN 1.221 nan 8.290 nan 0.000 0.528 244 T N -3.565 111.002 114.554 0.022 0.000 2.908 244 T HA 0.832 5.614 4.350 0.719 0.000 0.290 244 T C 1.408 176.168 174.700 0.099 0.000 1.034 244 T CA 0.296 62.438 62.100 0.070 0.000 1.010 244 T CB 1.964 70.909 68.868 0.128 0.000 1.068 244 T HN 1.345 nan 8.240 nan 0.000 0.481 245 A N 1.511 124.345 122.820 0.023 0.000 1.883 245 A HA -0.089 4.663 4.320 0.719 0.000 0.217 245 A C 1.996 179.680 177.584 0.167 0.000 1.186 245 A CA 1.811 53.816 52.037 -0.053 0.000 0.624 245 A CB -1.081 17.620 19.000 -0.497 0.000 0.822 245 A HN 0.919 nan 8.150 nan 0.000 0.444 246 D N -1.706 118.862 120.400 0.279 0.000 2.133 246 D HA -0.192 4.880 4.640 0.719 0.000 0.195 246 D C 1.681 177.855 176.300 -0.210 0.000 0.997 246 D CA 1.739 55.819 54.000 0.133 0.000 0.840 246 D CB -0.427 40.456 40.800 0.138 0.000 0.947 246 D HN 0.645 nan 8.370 nan 0.000 0.452 247 Y N 1.927 122.129 120.300 -0.163 0.000 2.181 247 Y HA -0.214 4.765 4.550 0.715 0.000 0.288 247 Y C 2.118 177.922 175.900 -0.161 0.000 1.146 247 Y CA 1.625 59.620 58.100 -0.175 0.000 1.164 247 Y CB 0.125 38.588 38.460 0.004 0.000 0.982 247 Y HN -0.117 nan 8.280 nan 0.000 0.515 248 E N -0.196 120.085 120.200 0.134 0.000 2.077 248 E HA -0.166 4.616 4.350 0.719 0.000 0.193 248 E C 2.437 179.012 176.600 -0.041 0.000 0.989 248 E CA 1.539 58.032 56.400 0.155 0.000 0.800 248 E CB -0.861 28.932 29.700 0.155 0.000 0.746 248 E HN 0.460 nan 8.360 nan 0.000 0.452 249 V N 1.937 121.793 119.914 -0.097 0.000 2.307 249 V HA -0.214 4.337 4.120 0.719 0.000 0.245 249 V C 2.530 178.351 176.094 -0.455 0.000 1.045 249 V CA 1.797 64.012 62.300 -0.141 0.000 1.024 249 V CB -1.003 30.887 31.823 0.112 0.000 0.651 249 V HN 0.256 nan 8.190 nan 0.000 0.449 250 A N -0.340 121.933 122.820 -0.911 0.000 1.908 250 A HA -0.221 4.531 4.320 0.719 0.000 0.218 250 A C 2.233 179.360 177.584 -0.763 0.000 1.181 250 A CA 2.129 53.333 52.037 -1.388 0.000 0.627 250 A CB -0.455 17.660 19.000 -1.475 0.000 0.818 250 A HN 0.410 nan 8.150 nan 0.000 0.445 251 M N -0.619 118.579 119.600 -0.669 0.000 2.156 251 M HA -0.008 4.904 4.480 0.719 0.000 0.264 251 M C 2.510 178.654 176.300 -0.261 0.000 1.067 251 M CA 1.473 56.426 55.300 -0.578 0.000 1.131 251 M CB -1.568 30.453 32.600 -0.966 0.000 1.368 251 M HN 0.472 nan 8.290 nan 0.000 0.416 252 A N 0.014 122.782 122.820 -0.086 0.000 1.930 252 A HA -0.191 4.561 4.320 0.719 0.000 0.217 252 A C 1.991 179.544 177.584 -0.053 0.000 1.175 252 A CA 2.040 54.096 52.037 0.030 0.000 0.627 252 A CB -0.833 18.204 19.000 0.062 0.000 0.815 252 A HN 0.420 nan 8.150 nan 0.000 0.443 253 D N -0.231 120.096 120.400 -0.123 0.000 2.178 253 D HA -0.155 4.916 4.640 0.719 0.000 0.201 253 D C 2.049 178.356 176.300 0.011 0.000 0.980 253 D CA 1.351 55.315 54.000 -0.061 0.000 0.842 253 D CB -0.224 40.597 40.800 0.034 0.000 0.948 253 D HN 0.482 nan 8.370 nan 0.000 0.472 254 M N -0.509 119.056 119.600 -0.058 0.000 2.108 254 M HA -0.168 4.744 4.480 0.719 0.000 0.261 254 M C 2.307 178.772 176.300 0.275 0.000 1.066 254 M CA 1.157 56.465 55.300 0.012 0.000 1.107 254 M CB -0.568 31.802 32.600 -0.383 0.000 1.356 254 M HN 0.099 nan 8.290 nan 0.000 0.406 255 L N -0.173 121.151 121.223 0.168 0.000 2.209 255 L HA -0.075 4.697 4.340 0.719 0.000 0.207 255 L C 2.370 179.319 176.870 0.131 0.000 1.094 255 L CA 0.439 55.420 54.840 0.236 0.000 0.790 255 L CB -0.374 41.796 42.059 0.187 0.000 0.932 255 L HN 0.270 nan 8.230 nan 0.000 0.447 256 L N -1.030 120.182 121.223 -0.020 0.000 2.156 256 L HA -0.184 4.587 4.340 0.719 0.000 0.208 256 L C 2.496 179.289 176.870 -0.128 0.000 1.095 256 L CA 1.009 55.676 54.840 -0.289 0.000 0.770 256 L CB -0.437 41.096 42.059 -0.877 0.000 0.914 256 L HN 0.383 nan 8.230 nan 0.000 0.439 257 H N -0.483 118.583 119.070 -0.006 0.000 2.729 257 H HA 0.175 5.163 4.556 0.718 0.000 0.263 257 H C 0.707 176.146 175.328 0.185 0.000 0.961 257 H CA 0.877 57.014 56.048 0.149 0.000 1.217 257 H CB 0.936 30.816 29.762 0.197 0.000 1.447 257 H HN 0.243 nan 8.280 nan 0.000 0.496 258 G N 0.759 109.724 108.800 0.273 0.000 2.746 258 G HA2 -0.113 4.279 3.960 0.719 0.000 0.685 258 G HA3 -0.113 4.279 3.960 0.719 0.000 0.685 258 G C -0.770 174.438 174.900 0.512 0.000 1.350 258 G CA -0.177 45.088 45.100 0.276 0.000 0.837 258 G HN 0.573 nan 8.290 nan 0.000 0.564 259 F N -2.052 118.068 119.950 0.283 0.000 2.703 259 F HA 0.802 5.758 4.527 0.716 0.000 0.308 259 F C -2.780 173.188 175.800 0.279 0.000 1.126 259 F CA -2.261 55.929 58.000 0.316 0.000 0.959 259 F CB 1.441 40.633 39.000 0.320 0.000 1.297 259 F HN 0.560 nan 8.300 nan 0.000 0.441 260 P HA 0.202 nan 4.420 nan 0.000 0.276 260 P C -0.771 176.669 177.300 0.233 0.000 1.230 260 P CA -0.141 63.083 63.100 0.207 0.000 0.776 260 P CB 1.892 33.697 31.700 0.174 0.000 0.888 261 V N 3.065 123.035 119.914 0.093 0.000 2.439 261 V HA 0.440 4.992 4.120 0.719 0.000 0.282 261 V C 1.491 177.631 176.094 0.078 0.000 1.039 261 V CA 0.729 63.102 62.300 0.123 0.000 0.913 261 V CB 0.336 32.169 31.823 0.017 0.000 0.983 261 V HN 0.979 nan 8.190 nan 0.000 0.460 262 G N 3.813 112.675 108.800 0.104 0.000 2.225 262 G HA2 -0.008 4.384 3.960 0.719 0.000 0.267 262 G HA3 -0.008 4.384 3.960 0.719 0.000 0.267 262 G C 1.092 175.976 174.900 -0.027 0.000 1.024 262 G CA 0.546 45.684 45.100 0.063 0.000 0.784 262 G HN 2.300 nan 8.290 nan 0.000 0.507 263 G N -1.218 107.514 108.800 -0.113 0.000 2.148 263 G HA2 -0.277 4.114 3.960 0.719 0.000 0.254 263 G HA3 -0.277 4.114 3.960 0.719 0.000 0.254 263 G C 0.135 175.001 174.900 -0.057 0.000 0.981 263 G CA 0.807 45.833 45.100 -0.124 0.000 0.670 263 G HN 1.642 nan 8.290 nan 0.000 0.528 264 N N 0.489 119.171 118.700 -0.028 0.000 2.501 264 N HA 0.635 5.806 4.740 0.719 0.000 0.245 264 N C 1.278 176.794 175.510 0.010 0.000 0.974 264 N CA 0.399 53.445 53.050 -0.008 0.000 0.941 264 N CB 0.978 39.461 38.487 -0.006 0.000 1.122 264 N HN 0.429 nan 8.380 nan 0.000 0.507 265 A N 3.759 126.588 122.820 0.015 0.000 2.070 265 A HA -0.094 4.657 4.320 0.719 0.000 0.220 265 A C 1.224 178.830 177.584 0.036 0.000 1.159 265 A CA 1.143 53.202 52.037 0.037 0.000 0.656 265 A CB -0.375 18.647 19.000 0.037 0.000 0.800 265 A HN 0.847 nan 8.150 nan 0.000 0.453 266 N N -0.539 118.172 118.700 0.018 0.000 2.268 266 N HA 0.030 5.202 4.740 0.719 0.000 0.204 266 N C -0.135 175.376 175.510 0.003 0.000 1.124 266 N CA -0.112 52.944 53.050 0.009 0.000 0.838 266 N CB 0.165 38.650 38.487 -0.003 0.000 0.994 266 N HN 0.297 nan 8.380 nan 0.000 0.489 267 N N 1.440 120.151 118.700 0.020 0.000 2.841 267 N HA 0.260 5.432 4.740 0.719 0.000 0.257 267 N C -1.512 174.058 175.510 0.100 0.000 1.396 267 N CA -0.310 52.763 53.050 0.038 0.000 0.823 267 N CB 0.273 38.765 38.487 0.008 0.000 1.162 267 N HN 0.022 nan 8.380 nan 0.000 0.503 268 I N 2.121 122.752 120.570 0.101 0.000 2.325 268 I HA 0.259 4.860 4.170 0.719 0.000 0.291 268 I C 0.008 176.166 176.117 0.068 0.000 1.019 268 I CA -0.941 60.397 61.300 0.064 0.000 1.302 268 I CB 0.608 38.637 38.000 0.048 0.000 1.401 268 I HN 0.272 nan 8.210 nan 0.000 0.485 269 F N 10.110 129.821 119.950 -0.399 0.000 2.444 269 F HA 0.358 5.315 4.527 0.718 0.000 0.360 269 F C -1.884 173.721 175.800 -0.326 0.000 1.106 269 F CA -2.285 55.306 58.000 -0.682 0.000 1.170 269 F CB 0.408 38.644 39.000 -1.274 0.000 1.113 269 F HN 0.272 nan 8.300 nan 0.000 0.521 270 P HA 0.121 nan 4.420 nan 0.000 0.272 270 P C -1.000 176.166 177.300 -0.223 0.000 1.223 270 P CA -0.356 62.579 63.100 -0.276 0.000 0.784 270 P CB 0.751 32.344 31.700 -0.178 0.000 0.923 271 A N 3.550 126.327 122.820 -0.072 0.000 2.531 271 A HA 0.177 4.928 4.320 0.719 0.000 0.236 271 A C 0.670 178.256 177.584 0.003 0.000 1.062 271 A CA -0.097 51.948 52.037 0.014 0.000 0.760 271 A CB -0.638 18.369 19.000 0.013 0.000 0.995 271 A HN 0.520 nan 8.150 nan 0.000 0.501 272 L N 1.905 123.166 121.223 0.063 0.000 2.475 272 L HA 0.283 5.054 4.340 0.719 0.000 0.253 272 L C 1.114 178.015 176.870 0.051 0.000 1.198 272 L CA -0.621 54.252 54.840 0.055 0.000 0.814 272 L CB 0.279 42.400 42.059 0.102 0.000 1.134 272 L HN 0.757 nan 8.230 nan 0.000 0.478 273 R N 0.174 120.702 120.500 0.046 0.000 2.640 273 R HA -0.007 4.765 4.340 0.719 0.000 0.270 273 R C 1.173 177.517 176.300 0.072 0.000 1.024 273 R CA -0.195 55.941 56.100 0.059 0.000 1.085 273 R CB 0.386 30.714 30.300 0.048 0.000 0.963 273 R HN 0.624 nan 8.270 nan 0.000 0.426 274 S N 1.732 117.494 115.700 0.104 0.000 2.400 274 S HA -0.166 4.735 4.470 0.719 0.000 0.232 274 S C 1.193 175.838 174.600 0.075 0.000 1.025 274 S CA 1.818 60.092 58.200 0.123 0.000 0.993 274 S CB -0.216 63.123 63.200 0.231 0.000 0.808 274 S HN 0.771 nan 8.310 nan 0.000 0.478 275 D N 0.973 121.408 120.400 0.058 0.000 2.378 275 D HA -0.100 4.972 4.640 0.719 0.000 0.227 275 D C 1.302 177.616 176.300 0.023 0.000 1.012 275 D CA 0.567 54.578 54.000 0.018 0.000 0.905 275 D CB -0.399 40.419 40.800 0.029 0.000 0.895 275 D HN 0.397 nan 8.370 nan 0.000 0.532 276 Q N -0.312 119.513 119.800 0.042 0.000 2.319 276 Q HA 0.202 4.974 4.340 0.719 0.000 0.202 276 Q C -0.319 175.719 176.000 0.063 0.000 0.896 276 Q CA -0.028 55.819 55.803 0.073 0.000 0.942 276 Q CB 1.481 30.258 28.738 0.065 0.000 1.083 276 Q HN 0.156 nan 8.270 nan 0.000 0.510 277 V N 1.670 121.581 119.914 -0.006 0.000 2.370 277 V HA 0.391 4.942 4.120 0.719 0.000 0.283 277 V C -0.146 175.786 176.094 -0.270 0.000 1.023 277 V CA -0.110 62.183 62.300 -0.013 0.000 0.857 277 V CB 1.289 33.172 31.823 0.100 0.000 0.985 277 V HN 0.221 nan 8.190 nan 0.000 0.443 278 M N 4.694 124.208 119.600 -0.142 0.000 2.755 278 M HA 0.661 5.572 4.480 0.719 0.000 0.298 278 M C -1.159 175.179 176.300 0.065 0.000 1.251 278 M CA -0.704 54.457 55.300 -0.232 0.000 0.817 278 M CB 2.815 35.335 32.600 -0.133 0.000 1.760 278 M HN 0.363 nan 8.290 nan 0.000 0.473 279 I N 0.400 121.031 120.570 0.102 0.000 2.465 279 I HA 0.471 5.073 4.170 0.719 0.000 0.291 279 I C 0.098 176.238 176.117 0.038 0.000 1.014 279 I CA -0.664 60.595 61.300 -0.068 0.000 1.093 279 I CB 2.061 39.964 38.000 -0.161 0.000 1.267 279 I HN 0.739 nan 8.210 nan 0.000 0.431 280 G N 7.092 115.943 108.800 0.084 0.000 2.322 280 G HA2 0.708 5.099 3.960 0.719 0.000 0.309 280 G HA3 0.708 5.099 3.960 0.719 0.000 0.309 280 G C -0.847 174.332 174.900 0.464 0.000 1.121 280 G CA -0.296 44.987 45.100 0.305 0.000 0.886 280 G HN 0.419 nan 8.290 nan 0.000 0.447 281 L N 2.828 124.282 121.223 0.386 0.000 2.371 281 L HA 0.454 5.226 4.340 0.719 0.000 0.262 281 L C -2.414 174.364 176.870 -0.154 0.000 1.006 281 L CA -2.414 52.576 54.840 0.250 0.000 0.818 281 L CB 3.272 45.503 42.059 0.287 0.000 1.354 281 L HN 0.300 nan 8.230 nan 0.000 0.415 282 P HA 0.121 nan 4.420 nan 0.000 0.276 282 P C -0.095 177.221 177.300 0.027 0.000 1.230 282 P CA -0.223 62.656 63.100 -0.368 0.000 0.776 282 P CB 1.162 32.671 31.700 -0.317 0.000 0.888 283 A N 2.684 125.495 122.820 -0.015 0.000 2.014 283 A HA 0.343 5.095 4.320 0.719 0.000 0.218 283 A C 0.967 178.726 177.584 0.293 0.000 1.163 283 A CA 1.650 53.785 52.037 0.164 0.000 0.652 283 A CB -0.566 18.486 19.000 0.087 0.000 0.808 283 A HN 0.644 nan 8.150 nan 0.000 0.449 284 A N -2.290 120.586 122.820 0.095 0.000 2.606 284 A HA 0.639 5.391 4.320 0.719 0.000 0.293 284 A C -2.376 174.976 177.584 -0.386 0.000 1.082 284 A CA -1.089 50.862 52.037 -0.144 0.000 0.685 284 A CB 0.205 19.143 19.000 -0.104 0.000 1.284 284 A HN -0.088 nan 8.150 nan 0.000 0.408 285 P HA -0.172 nan 4.420 nan 0.000 0.216 285 P C 1.489 178.564 177.300 -0.375 0.000 1.153 285 P CA 2.710 65.503 63.100 -0.512 0.000 0.858 285 P CB 0.181 31.583 31.700 -0.497 0.000 0.789 286 A N -0.664 121.868 122.820 -0.479 0.000 2.168 286 A HA 0.107 4.859 4.320 0.719 0.000 0.215 286 A C 2.145 179.111 177.584 -1.030 0.000 1.152 286 A CA 1.294 52.978 52.037 -0.589 0.000 0.716 286 A CB -1.266 17.457 19.000 -0.462 0.000 0.794 286 A HN 0.187 nan 8.150 nan 0.000 0.465 287 A N -0.766 121.346 122.820 -1.181 0.000 2.066 287 A HA 0.451 5.202 4.320 0.719 0.000 0.218 287 A C 1.277 178.609 177.584 -0.420 0.000 1.157 287 A CA 1.201 52.511 52.037 -1.212 0.000 0.670 287 A CB -0.310 18.192 19.000 -0.829 0.000 0.804 287 A HN 1.192 nan 8.150 nan 0.000 0.453 288 A N -0.353 122.278 122.820 -0.316 0.000 2.763 288 A HA 0.624 5.376 4.320 0.719 0.000 0.325 288 A C -1.995 175.544 177.584 -0.074 0.000 1.209 288 A CA -1.111 50.858 52.037 -0.114 0.000 0.764 288 A CB 0.614 19.582 19.000 -0.054 0.000 1.120 288 A HN 0.064 nan 8.150 nan 0.000 0.463 289 P HA -0.056 nan 4.420 nan 0.000 0.225 289 P C 0.985 178.274 177.300 -0.019 0.000 1.148 289 P CA 1.269 64.340 63.100 -0.048 0.000 0.779 289 P CB 0.400 32.087 31.700 -0.021 0.000 0.780 290 S N -1.146 114.555 115.700 0.002 0.000 2.572 290 S HA 0.485 5.386 4.470 0.719 0.000 0.228 290 S C 0.862 175.472 174.600 0.016 0.000 0.963 290 S CA 0.271 58.476 58.200 0.008 0.000 0.939 290 S CB -0.185 63.020 63.200 0.008 0.000 0.804 290 S HN 0.393 nan 8.310 nan 0.000 0.480 291 G N -0.071 108.743 108.800 0.023 0.000 2.603 291 G HA2 0.348 4.740 3.960 0.719 0.000 0.686 291 G HA3 0.348 4.740 3.960 0.719 0.000 0.686 291 G C 0.351 175.299 174.900 0.080 0.000 1.286 291 G CA -0.448 44.673 45.100 0.035 0.000 0.871 291 G HN 1.049 nan 8.290 nan 0.000 0.568 292 G N -1.765 107.081 108.800 0.077 0.000 2.380 292 G HA2 0.134 4.525 3.960 0.719 0.000 0.197 292 G HA3 0.134 4.525 3.960 0.719 0.000 0.197 292 G C 0.658 175.634 174.900 0.127 0.000 1.001 292 G CA 0.667 45.837 45.100 0.117 0.000 0.668 292 G HN 2.257 nan 8.290 nan 0.000 0.483 293 Y N 2.000 122.301 120.300 0.003 0.000 2.712 293 Y HA 0.490 5.470 4.550 0.716 0.000 0.333 293 Y C 0.433 176.354 175.900 0.034 0.000 1.225 293 Y CA 0.680 58.782 58.100 0.004 0.000 1.499 293 Y CB 0.336 38.775 38.460 -0.035 0.000 1.288 293 Y HN 0.397 nan 8.280 nan 0.000 0.575 294 I N 6.076 126.189 120.570 -0.762 0.000 2.545 294 I HA 0.347 4.949 4.170 0.719 0.000 0.292 294 I C -0.610 175.004 176.117 -0.839 0.000 1.040 294 I CA -0.743 60.223 61.300 -0.557 0.000 1.068 294 I CB 1.553 39.424 38.000 -0.215 0.000 1.251 294 I HN 0.817 nan 8.210 nan 0.000 0.424 295 S N 6.251 121.692 115.700 -0.431 0.000 2.572 295 S HA 0.291 5.193 4.470 0.719 0.000 0.279 295 S C -1.997 172.502 174.600 -0.170 0.000 1.341 295 S CA -0.722 57.348 58.200 -0.217 0.000 1.043 295 S CB 0.942 64.125 63.200 -0.027 0.000 0.887 295 S HN 0.529 nan 8.310 nan 0.000 0.516 296 P HA -0.082 nan 4.420 nan 0.000 0.216 296 P C 1.508 178.701 177.300 -0.178 0.000 1.150 296 P CA 1.385 64.358 63.100 -0.211 0.000 0.843 296 P CB -0.260 31.180 31.700 -0.432 0.000 0.787 297 T N -0.381 114.087 114.554 -0.143 0.000 2.684 297 T HA -0.161 4.620 4.350 0.719 0.000 0.267 297 T C 1.599 176.208 174.700 -0.151 0.000 1.036 297 T CA 1.298 63.323 62.100 -0.126 0.000 1.148 297 T CB -0.602 68.216 68.868 -0.084 0.000 0.863 297 T HN 0.187 nan 8.240 nan 0.000 0.436 298 E N 0.561 120.669 120.200 -0.153 0.000 2.107 298 E HA -0.008 4.774 4.350 0.719 0.000 0.191 298 E C 2.097 178.543 176.600 -0.256 0.000 0.982 298 E CA 0.744 57.022 56.400 -0.204 0.000 0.809 298 E CB -0.382 29.224 29.700 -0.156 0.000 0.756 298 E HN 0.356 nan 8.360 nan 0.000 0.459 299 M N 1.256 120.742 119.600 -0.190 0.000 2.229 299 M HA -0.110 4.801 4.480 0.719 0.000 0.264 299 M C 1.679 177.820 176.300 -0.265 0.000 1.063 299 M CA 1.572 56.759 55.300 -0.188 0.000 1.114 299 M CB -0.007 32.539 32.600 -0.090 0.000 1.387 299 M HN -0.141 nan 8.290 nan 0.000 0.420 300 K N -0.434 119.799 120.400 -0.279 0.000 2.147 300 K HA -0.137 4.614 4.320 0.719 0.000 0.205 300 K C 1.901 178.341 176.600 -0.267 0.000 1.049 300 K CA 1.266 57.312 56.287 -0.401 0.000 0.936 300 K CB -0.114 32.189 32.500 -0.328 0.000 0.722 300 K HN 0.387 nan 8.250 nan 0.000 0.446 301 K N 0.580 120.809 120.400 -0.285 0.000 2.026 301 K HA -0.131 4.620 4.320 0.719 0.000 0.208 301 K C 2.269 178.698 176.600 -0.285 0.000 1.048 301 K CA 1.413 57.495 56.287 -0.341 0.000 0.929 301 K CB -0.204 31.861 32.500 -0.724 0.000 0.713 301 K HN 0.121 nan 8.250 nan 0.000 0.439 302 A N 1.432 124.030 122.820 -0.369 0.000 1.902 302 A HA -0.142 4.610 4.320 0.719 0.000 0.217 302 A C 2.157 179.726 177.584 -0.024 0.000 1.181 302 A CA 1.318 53.297 52.037 -0.096 0.000 0.623 302 A CB -0.660 18.263 19.000 -0.129 0.000 0.818 302 A HN 0.157 nan 8.150 nan 0.000 0.443 303 L N -0.684 120.452 121.223 -0.145 0.000 2.056 303 L HA -0.213 4.558 4.340 0.719 0.000 0.207 303 L C 2.325 179.249 176.870 0.090 0.000 1.078 303 L CA 1.746 56.515 54.840 -0.118 0.000 0.749 303 L CB -0.667 41.190 42.059 -0.337 0.000 0.901 303 L HN 0.483 nan 8.230 nan 0.000 0.433 304 N N -1.381 117.404 118.700 0.142 0.000 2.223 304 N HA -0.249 4.923 4.740 0.719 0.000 0.185 304 N C 1.812 177.492 175.510 0.284 0.000 1.016 304 N CA 0.888 54.083 53.050 0.242 0.000 0.863 304 N CB -0.097 38.517 38.487 0.211 0.000 0.983 304 N HN 0.221 nan 8.380 nan 0.000 0.429 305 Y N 1.657 122.043 120.300 0.144 0.000 2.153 305 Y HA 0.006 4.987 4.550 0.719 0.000 0.289 305 Y C 1.920 177.884 175.900 0.106 0.000 1.127 305 Y CA 0.888 59.084 58.100 0.160 0.000 1.131 305 Y CB -0.514 38.119 38.460 0.288 0.000 0.995 305 Y HN -0.015 nan 8.280 nan 0.000 0.505 306 I N -0.359 120.243 120.570 0.053 0.000 2.163 306 I HA -0.349 4.252 4.170 0.719 0.000 0.243 306 I C 2.266 178.400 176.117 0.027 0.000 1.085 306 I CA 1.795 63.039 61.300 -0.093 0.000 1.347 306 I CB -0.375 37.397 38.000 -0.380 0.000 1.044 306 I HN 0.137 nan 8.210 nan 0.000 0.408 307 I N 0.025 120.639 120.570 0.072 0.000 2.480 307 I HA -0.172 4.430 4.170 0.719 0.000 0.251 307 I C 1.868 178.075 176.117 0.150 0.000 1.124 307 I CA 1.310 62.712 61.300 0.170 0.000 1.444 307 I CB -0.089 38.067 38.000 0.260 0.000 1.098 307 I HN 0.131 nan 8.210 nan 0.000 0.428 308 K N -0.005 120.482 120.400 0.146 0.000 2.402 308 K HA 0.311 5.062 4.320 0.719 0.000 0.203 308 K C 1.050 177.722 176.600 0.121 0.000 1.077 308 K CA 0.578 56.939 56.287 0.124 0.000 1.051 308 K CB 1.226 33.806 32.500 0.133 0.000 0.907 308 K HN 0.239 nan 8.250 nan 0.000 0.554 309 G N 1.880 110.775 108.800 0.158 0.000 2.160 309 G HA2 -0.235 4.157 3.960 0.719 0.000 0.251 309 G HA3 -0.235 4.157 3.960 0.719 0.000 0.251 309 G C 0.009 175.109 174.900 0.333 0.000 1.008 309 G CA 0.087 45.318 45.100 0.218 0.000 0.724 309 G HN 0.119 nan 8.290 nan 0.000 0.514 310 V N 3.070 123.169 119.914 0.309 0.000 2.389 310 V HA 0.399 4.951 4.120 0.719 0.000 0.264 310 V C -0.825 175.326 176.094 0.094 0.000 1.049 310 V CA -1.027 61.380 62.300 0.178 0.000 0.932 310 V CB 1.257 33.163 31.823 0.138 0.000 1.011 310 V HN 0.300 nan 8.190 nan 0.000 0.475 311 P HA 0.356 nan 4.420 nan 0.000 0.279 311 P C -0.381 176.729 177.300 -0.317 0.000 1.276 311 P CA -0.354 62.283 63.100 -0.772 0.000 0.801 311 P CB 0.959 32.214 31.700 -0.742 0.000 1.127 312 F N -4.228 115.503 119.950 -0.365 0.000 2.859 312 F HA 0.600 5.559 4.527 0.719 0.000 0.324 312 F C 0.959 176.684 175.800 -0.125 0.000 1.158 312 F CA -0.141 57.755 58.000 -0.173 0.000 1.147 312 F CB -0.498 38.433 39.000 -0.115 0.000 1.137 312 F HN 0.546 nan 8.300 nan 0.000 0.516 313 G N 0.503 109.091 108.800 -0.354 0.000 2.136 313 G HA2 -0.094 4.298 3.960 0.719 0.000 0.242 313 G HA3 -0.094 4.298 3.960 0.719 0.000 0.242 313 G C 0.615 175.377 174.900 -0.230 0.000 0.989 313 G CA -0.182 44.793 45.100 -0.208 0.000 0.682 313 G HN 0.982 nan 8.290 nan 0.000 0.522 314 G N -0.755 107.688 108.800 -0.595 0.000 2.599 314 G HA2 0.478 4.870 3.960 0.719 0.000 0.264 314 G HA3 0.478 4.870 3.960 0.719 0.000 0.264 314 G C 0.909 175.722 174.900 -0.143 0.000 1.200 314 G CA 0.457 45.355 45.100 -0.336 0.000 0.896 314 G HN 0.320 nan 8.290 nan 0.000 0.536 315 K N -0.405 120.037 120.400 0.070 0.000 2.243 315 K HA -0.052 4.700 4.320 0.719 0.000 0.201 315 K C -0.138 176.567 176.600 0.175 0.000 1.051 315 K CA 0.053 56.423 56.287 0.138 0.000 0.970 315 K CB -0.155 32.495 32.500 0.250 0.000 0.755 315 K HN 0.447 nan 8.250 nan 0.000 0.465 316 Y N 2.691 123.028 120.300 0.062 0.000 2.359 316 Y HA 0.108 5.091 4.550 0.722 0.000 0.334 316 Y C -0.611 175.322 175.900 0.055 0.000 1.058 316 Y CA -0.082 58.031 58.100 0.021 0.000 1.244 316 Y CB 0.607 38.931 38.460 -0.227 0.000 1.187 316 Y HN -0.183 nan 8.280 nan 0.000 0.510 317 K N 7.307 127.268 120.400 -0.731 0.000 2.253 317 K HA 0.246 4.997 4.320 0.719 0.000 0.277 317 K C -1.066 175.108 176.600 -0.709 0.000 1.053 317 K CA -0.943 55.068 56.287 -0.460 0.000 0.892 317 K CB 1.275 33.603 32.500 -0.287 0.000 1.102 317 K HN 0.539 nan 8.250 nan 0.000 0.469 318 L N 3.057 124.091 121.223 -0.314 0.000 2.490 318 L HA -0.070 4.701 4.340 0.719 0.000 0.274 318 L C 1.459 178.226 176.870 -0.172 0.000 1.201 318 L CA 0.784 55.457 54.840 -0.278 0.000 0.869 318 L CB 0.980 42.669 42.059 -0.616 0.000 1.123 318 L HN 0.814 nan 8.230 nan 0.000 0.484 319 S N 2.671 118.334 115.700 -0.062 0.000 2.382 319 S HA -0.142 4.760 4.470 0.719 0.000 0.228 319 S C 0.827 175.421 174.600 -0.010 0.000 1.027 319 S CA 1.038 59.186 58.200 -0.086 0.000 0.991 319 S CB -0.563 62.531 63.200 -0.178 0.000 0.823 319 S HN 0.766 nan 8.310 nan 0.000 0.469 320 N N 0.541 119.235 118.700 -0.009 0.000 2.564 320 N HA 0.217 5.389 4.740 0.719 0.000 0.248 320 N C 0.531 175.934 175.510 -0.178 0.000 0.986 320 N CA -0.459 52.494 53.050 -0.161 0.000 0.921 320 N CB 0.614 38.793 38.487 -0.513 0.000 1.136 320 N HN 0.079 nan 8.380 nan 0.000 0.509 321 Q N 0.535 120.279 119.800 -0.093 0.000 2.488 321 Q HA -0.036 4.735 4.340 0.719 0.000 0.211 321 Q C 0.823 176.817 176.000 -0.010 0.000 0.967 321 Q CA 0.664 56.448 55.803 -0.031 0.000 0.926 321 Q CB 0.263 29.009 28.738 0.013 0.000 0.992 321 Q HN 0.681 nan 8.270 nan 0.000 0.506 322 S N -1.463 114.197 115.700 -0.066 0.000 2.572 322 S HA 0.437 5.338 4.470 0.719 0.000 0.228 322 S C 0.778 175.333 174.600 -0.075 0.000 0.963 322 S CA 0.096 58.271 58.200 -0.042 0.000 0.939 322 S CB 0.605 63.783 63.200 -0.037 0.000 0.804 322 S HN 0.384 nan 8.310 nan 0.000 0.480 323 G N 0.532 109.238 108.800 -0.156 0.000 2.712 323 G HA2 -0.111 4.280 3.960 0.719 0.000 0.683 323 G HA3 -0.111 4.280 3.960 0.719 0.000 0.683 323 G C -1.164 173.561 174.900 -0.292 0.000 1.320 323 G CA -0.921 44.098 45.100 -0.135 0.000 0.847 323 G HN 0.347 nan 8.290 nan 0.000 0.553 324 Y N 0.757 121.087 120.300 0.051 0.000 2.863 324 Y HA 0.450 5.433 4.550 0.722 0.000 0.348 324 Y C -1.408 174.574 175.900 0.137 0.000 1.028 324 Y CA -1.619 56.539 58.100 0.096 0.000 1.213 324 Y CB 1.903 40.435 38.460 0.120 0.000 1.120 324 Y HN 0.325 nan 8.280 nan 0.000 0.598 325 P HA -0.210 nan 4.420 nan 0.000 0.217 325 P C 1.191 178.613 177.300 0.203 0.000 1.148 325 P CA 1.745 64.950 63.100 0.175 0.000 0.828 325 P CB 0.433 32.198 31.700 0.108 0.000 0.783 326 A N -1.754 121.189 122.820 0.205 0.000 2.278 326 A HA 0.073 4.825 4.320 0.719 0.000 0.212 326 A C 0.570 178.253 177.584 0.166 0.000 1.213 326 A CA -0.562 51.567 52.037 0.154 0.000 0.840 326 A CB -1.548 17.522 19.000 0.116 0.000 0.866 326 A HN 0.125 nan 8.150 nan 0.000 0.489 327 F N 0.601 120.615 119.950 0.107 0.000 2.568 327 F HA 0.032 4.992 4.527 0.722 0.000 0.394 327 F C 1.303 177.108 175.800 0.009 0.000 1.032 327 F CA 0.372 58.416 58.000 0.074 0.000 1.242 327 F CB 0.671 39.740 39.000 0.116 0.000 0.966 327 F HN 0.160 nan 8.300 nan 0.000 0.560 328 R N 3.529 123.566 120.500 -0.773 0.000 2.210 328 R HA 0.359 5.130 4.340 0.719 0.000 0.203 328 R C 0.713 176.604 176.300 -0.682 0.000 1.010 328 R CA 0.864 56.634 56.100 -0.551 0.000 1.008 328 R CB -0.233 29.839 30.300 -0.380 0.000 0.923 328 R HN 1.038 nan 8.270 nan 0.000 0.469 329 G N -1.374 106.850 108.800 -0.961 0.000 2.250 329 G HA2 0.018 4.409 3.960 0.719 0.000 0.252 329 G HA3 0.018 4.409 3.960 0.719 0.000 0.252 329 G C -1.713 173.081 174.900 -0.178 0.000 1.325 329 G CA -0.554 44.204 45.100 -0.571 0.000 1.091 329 G HN 0.045 nan 8.290 nan 0.000 0.476 330 L N 0.799 122.058 121.223 0.059 0.000 2.381 330 L HA 0.760 5.531 4.340 0.719 0.000 0.268 330 L C 0.220 177.250 176.870 0.266 0.000 0.997 330 L CA -0.917 54.055 54.840 0.220 0.000 0.818 330 L CB 2.024 44.249 42.059 0.277 0.000 1.310 330 L HN 0.742 nan 8.230 nan 0.000 0.416 331 M N 2.186 121.924 119.600 0.231 0.000 2.537 331 M HA 0.551 5.463 4.480 0.719 0.000 0.324 331 M C -1.084 175.326 176.300 0.185 0.000 1.187 331 M CA 0.029 55.420 55.300 0.153 0.000 0.993 331 M CB 1.971 34.494 32.600 -0.128 0.000 1.666 331 M HN 0.581 nan 8.290 nan 0.000 0.461 332 S N 3.542 119.276 115.700 0.057 0.000 2.547 332 S HA 0.462 5.363 4.470 0.719 0.000 0.281 332 S C -1.840 172.799 174.600 0.065 0.000 1.118 332 S CA -0.629 57.475 58.200 -0.160 0.000 0.947 332 S CB 1.184 63.833 63.200 -0.918 0.000 1.053 332 S HN 0.771 nan 8.310 nan 0.000 0.482 333 W N 6.052 127.288 121.300 -0.106 0.000 2.367 333 W HA 0.516 5.575 4.660 0.664 0.000 0.329 333 W C -0.419 176.063 176.519 -0.063 0.000 1.066 333 W CA -0.253 57.064 57.345 -0.047 0.000 1.435 333 W CB 0.445 29.849 29.460 -0.094 0.000 1.296 333 W HN 0.849 nan 8.180 nan 0.000 0.401 334 S N 3.221 118.748 115.700 -0.289 0.000 2.643 334 S HA 0.373 5.275 4.470 0.719 0.000 0.270 334 S C 0.663 174.971 174.600 -0.487 0.000 1.166 334 S CA -0.845 57.027 58.200 -0.547 0.000 0.815 334 S CB 1.453 64.008 63.200 -1.076 0.000 1.139 334 S HN 0.366 nan 8.310 nan 0.000 0.472 335 I N 1.577 121.729 120.570 -0.697 0.000 2.208 335 I HA -0.238 4.364 4.170 0.719 0.000 0.245 335 I C 2.391 178.266 176.117 -0.403 0.000 1.097 335 I CA 1.458 62.402 61.300 -0.594 0.000 1.363 335 I CB -0.614 36.981 38.000 -0.675 0.000 1.051 335 I HN 0.649 nan 8.210 nan 0.000 0.413 336 N N -0.122 118.136 118.700 -0.736 0.000 2.142 336 N HA -0.197 4.975 4.740 0.719 0.000 0.186 336 N C 1.806 176.963 175.510 -0.588 0.000 1.023 336 N CA 1.555 54.112 53.050 -0.821 0.000 0.852 336 N CB -0.289 37.294 38.487 -1.506 0.000 0.998 336 N HN 0.421 nan 8.380 nan 0.000 0.424 337 W N 1.755 122.777 121.300 -0.463 0.000 2.363 337 W HA -0.152 4.932 4.660 0.706 0.000 0.296 337 W C 2.192 178.590 176.519 -0.202 0.000 1.212 337 W CA 0.737 57.929 57.345 -0.255 0.000 1.260 337 W CB -0.372 28.977 29.460 -0.186 0.000 1.131 337 W HN 0.170 nan 8.180 nan 0.000 0.530 338 D N -0.060 120.378 120.400 0.062 0.000 2.123 338 D HA -0.212 4.860 4.640 0.719 0.000 0.196 338 D C 2.159 178.304 176.300 -0.258 0.000 0.992 338 D CA 2.088 56.140 54.000 0.087 0.000 0.833 338 D CB -0.373 40.653 40.800 0.376 0.000 0.954 338 D HN -0.001 nan 8.370 nan 0.000 0.455 339 A N -0.115 122.444 122.820 -0.434 0.000 2.019 339 A HA -0.111 4.641 4.320 0.719 0.000 0.219 339 A C 1.945 179.150 177.584 -0.632 0.000 1.164 339 A CA 1.046 52.515 52.037 -0.947 0.000 0.644 339 A CB -0.287 18.436 19.000 -0.462 0.000 0.805 339 A HN 0.080 nan 8.150 nan 0.000 0.449 340 K N -0.464 119.734 120.400 -0.336 0.000 2.444 340 K HA 0.043 4.794 4.320 0.719 0.000 0.193 340 K C 0.222 176.767 176.600 -0.091 0.000 1.024 340 K CA 0.314 56.486 56.287 -0.190 0.000 1.077 340 K CB -0.124 32.282 32.500 -0.156 0.000 0.833 340 K HN 0.417 nan 8.250 nan 0.000 0.517 341 N N 1.084 119.722 118.700 -0.104 0.000 2.598 341 N HA 0.068 5.240 4.740 0.719 0.000 0.309 341 N C -1.018 174.473 175.510 -0.032 0.000 1.645 341 N CA -0.123 52.913 53.050 -0.024 0.000 0.936 341 N CB -0.507 38.009 38.487 0.049 0.000 1.323 341 N HN 0.048 nan 8.380 nan 0.000 0.497 342 N N 0.119 118.777 118.700 -0.070 0.000 2.714 342 N HA -0.243 4.928 4.740 0.719 0.000 0.250 342 N C -0.809 174.813 175.510 0.187 0.000 1.117 342 N CA 0.634 53.717 53.050 0.055 0.000 0.719 342 N CB -1.520 37.008 38.487 0.069 0.000 1.081 342 N HN 0.319 nan 8.380 nan 0.000 0.557 343 F N -1.590 118.411 119.950 0.085 0.000 3.090 343 F HA -0.306 4.652 4.527 0.718 0.000 0.282 343 F C 1.662 177.514 175.800 0.086 0.000 0.923 343 F CA 1.296 59.358 58.000 0.104 0.000 0.977 343 F CB -1.758 37.279 39.000 0.063 0.000 0.954 343 F HN 0.419 nan 8.300 nan 0.000 0.695 344 E N 0.423 120.738 120.200 0.192 0.000 2.058 344 E HA -0.243 4.539 4.350 0.719 0.000 0.194 344 E C 2.106 178.755 176.600 0.082 0.000 0.997 344 E CA 1.818 58.288 56.400 0.118 0.000 0.801 344 E CB -0.157 29.617 29.700 0.124 0.000 0.746 344 E HN 0.560 nan 8.360 nan 0.000 0.450 345 F N 1.389 121.395 119.950 0.093 0.000 2.075 345 F HA -0.237 4.728 4.527 0.730 0.000 0.297 345 F C 2.740 178.567 175.800 0.046 0.000 1.113 345 F CA 2.161 60.250 58.000 0.148 0.000 1.218 345 F CB -0.412 38.798 39.000 0.351 0.000 0.984 345 F HN 0.115 nan 8.300 nan 0.000 0.472 346 S N 0.322 116.205 115.700 0.305 0.000 2.368 346 S HA -0.206 4.696 4.470 0.719 0.000 0.225 346 S C 1.789 176.320 174.600 -0.116 0.000 1.030 346 S CA 1.412 59.563 58.200 -0.083 0.000 0.999 346 S CB -0.887 62.131 63.200 -0.303 0.000 0.844 346 S HN 0.423 nan 8.310 nan 0.000 0.459 347 N N 2.489 121.163 118.700 -0.043 0.000 2.106 347 N HA 0.029 5.201 4.740 0.719 0.000 0.188 347 N C 1.710 177.121 175.510 -0.164 0.000 1.029 347 N CA 1.267 54.267 53.050 -0.084 0.000 0.848 347 N CB -0.772 37.698 38.487 -0.029 0.000 1.007 347 N HN 0.487 nan 8.380 nan 0.000 0.423 348 N N -0.212 118.317 118.700 -0.285 0.000 2.084 348 N HA -0.133 5.038 4.740 0.719 0.000 0.190 348 N C 1.278 176.498 175.510 -0.483 0.000 1.030 348 N CA 1.129 53.904 53.050 -0.459 0.000 0.849 348 N CB -0.191 37.849 38.487 -0.746 0.000 1.012 348 N HN 0.330 nan 8.380 nan 0.000 0.423 349 Y N 0.778 120.883 120.300 -0.324 0.000 2.420 349 Y HA 0.061 5.044 4.550 0.721 0.000 0.292 349 Y C 2.471 178.274 175.900 -0.161 0.000 1.119 349 Y CA 0.331 58.197 58.100 -0.391 0.000 1.229 349 Y CB -0.338 37.758 38.460 -0.606 0.000 1.026 349 Y HN -0.063 nan 8.280 nan 0.000 0.554 350 R N 0.272 120.786 120.500 0.023 0.000 2.081 350 R HA -0.117 4.655 4.340 0.719 0.000 0.235 350 R C 2.008 178.336 176.300 0.046 0.000 1.131 350 R CA 2.227 58.369 56.100 0.070 0.000 0.960 350 R CB -0.894 29.389 30.300 -0.029 0.000 0.856 350 R HN 0.166 nan 8.270 nan 0.000 0.436 351 T N 0.015 114.555 114.554 -0.023 0.000 2.746 351 T HA -0.172 4.609 4.350 0.719 0.000 0.267 351 T C 1.307 175.992 174.700 -0.025 0.000 1.039 351 T CA 1.571 63.652 62.100 -0.031 0.000 1.142 351 T CB -0.531 68.302 68.868 -0.058 0.000 0.866 351 T HN 0.373 nan 8.240 nan 0.000 0.444 352 Y N 1.098 121.300 120.300 -0.164 0.000 2.097 352 Y HA -0.175 4.806 4.550 0.719 0.000 0.282 352 Y C 1.868 177.693 175.900 -0.125 0.000 1.152 352 Y CA 1.352 59.329 58.100 -0.205 0.000 1.136 352 Y CB -0.541 37.709 38.460 -0.350 0.000 0.975 352 Y HN 0.137 nan 8.280 nan 0.000 0.498 353 F N 0.855 120.834 119.950 0.049 0.000 2.146 353 F HA -0.160 4.798 4.527 0.718 0.000 0.298 353 F C 2.202 177.941 175.800 -0.102 0.000 1.096 353 F CA 1.687 59.662 58.000 -0.041 0.000 1.275 353 F CB -1.028 38.028 39.000 0.094 0.000 1.008 353 F HN 0.088 nan 8.300 nan 0.000 0.480 354 D N -0.496 119.971 120.400 0.111 0.000 2.218 354 D HA -0.101 4.970 4.640 0.719 0.000 0.204 354 D C 2.419 178.704 176.300 -0.024 0.000 0.976 354 D CA 1.388 55.409 54.000 0.035 0.000 0.853 354 D CB -0.692 40.119 40.800 0.018 0.000 0.939 354 D HN 0.338 nan 8.370 nan 0.000 0.481 355 G N -0.415 108.335 108.800 -0.082 0.000 3.042 355 G HA2 0.126 4.517 3.960 0.719 0.000 0.212 355 G HA3 0.126 4.517 3.960 0.719 0.000 0.212 355 G C 0.851 175.669 174.900 -0.136 0.000 1.166 355 G CA -0.292 44.746 45.100 -0.104 0.000 0.767 355 G HN 0.156 nan 8.290 nan 0.000 0.546 356 L N 0.000 121.119 121.223 -0.173 0.000 2.949 356 L HA 0.000 4.772 4.340 0.719 0.000 0.249 356 L CA 0.000 54.745 54.840 -0.159 0.000 0.813 356 L CB 0.000 41.996 42.059 -0.104 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502