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 3ju1_1_A DATA FIRST_RESID 13 DATA SEQUENCE ATQNVVFQTL ATASGKLVGV VTLNVEKALN ALDLDXVRAX TVQLNLWKKD DATA SEQUENCE PLIACVVLDG SGEKAFCAGG DVRALYHASV AAKGQVTEVA KVFFEEEYRL DATA SEQUENCE DYLLHTYGKP VLVWGDGIVX GGGLGLXAGA SHKVVTETSR IAXPEVTIGL DATA SEQUENCE YPDVGGSYFL NRXPGKXGLF LGLTAYHXNA ADACYVGLAD HYLNRDDKEL DATA SEQUENCE XFDAXATLDW SDSPALNHQR LDTXINELSN QVDIPKGDSV LAESQEXIDR DATA SEQUENCE LXAGSLTDIV TRXSTLSTDE AWLSKACATX LAGSPISWHL AYIQTQLGTK DATA SEQUENCE LSLAQCFKWE LTVSVNVCAK GDFCEGVRAL LIDKDKQPKW QFADVQSVPN DATA SEQUENCE SVIEDILTSP W 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.594 177.584 0.016 0.000 1.274 13 A CA 0.000 52.048 52.037 0.019 0.000 0.836 13 A CB 0.000 19.023 19.000 0.039 0.000 0.831 14 T N -0.579 113.988 114.554 0.023 0.000 2.928 14 T HA 0.476 4.826 4.350 0.000 0.000 0.284 14 T C 0.990 175.687 174.700 -0.005 0.000 1.008 14 T CA 0.548 62.651 62.100 0.006 0.000 1.057 14 T CB 1.138 70.006 68.868 -0.001 0.000 1.018 14 T HN 0.832 nan 8.240 nan 0.000 0.493 15 Q N 2.359 122.148 119.800 -0.017 0.000 2.384 15 Q HA 0.134 4.474 4.340 0.000 0.000 0.207 15 Q C 0.982 176.951 176.000 -0.050 0.000 0.904 15 Q CA 0.346 56.131 55.803 -0.029 0.000 0.933 15 Q CB 0.022 28.747 28.738 -0.020 0.000 1.077 15 Q HN 0.491 nan 8.270 nan 0.000 0.522 16 N N 0.670 119.341 118.700 -0.049 0.000 2.512 16 N HA 0.007 4.747 4.740 0.000 0.000 0.183 16 N C -0.524 174.926 175.510 -0.100 0.000 1.073 16 N CA 0.497 53.510 53.050 -0.062 0.000 0.911 16 N CB 0.912 39.370 38.487 -0.048 0.000 0.964 16 N HN 0.183 nan 8.380 nan 0.000 0.447 17 V N -0.009 119.822 119.914 -0.139 0.000 2.851 17 V HA 0.458 4.578 4.120 0.000 0.000 0.307 17 V C -1.419 174.408 176.094 -0.445 0.000 1.129 17 V CA -0.679 61.461 62.300 -0.267 0.000 0.932 17 V CB 2.197 33.862 31.823 -0.263 0.000 1.024 17 V HN -0.288 nan 8.190 nan 0.000 0.426 18 V N 6.744 126.333 119.914 -0.543 0.000 2.735 18 V HA 0.682 4.802 4.120 0.000 0.000 0.310 18 V C -1.062 174.647 176.094 -0.642 0.000 1.061 18 V CA -0.549 61.469 62.300 -0.470 0.000 0.913 18 V CB 2.019 33.728 31.823 -0.190 0.000 1.005 18 V HN 0.753 nan 8.190 nan 0.000 0.428 19 F N 2.891 122.885 119.950 0.073 0.000 2.540 19 F HA 0.806 5.333 4.527 0.000 0.000 0.317 19 F C 0.049 175.972 175.800 0.205 0.000 1.104 19 F CA -0.597 57.506 58.000 0.172 0.000 0.913 19 F CB 2.092 41.125 39.000 0.055 0.000 1.170 19 F HN 0.571 nan 8.300 nan 0.000 0.450 20 Q N -0.520 119.545 119.800 0.442 0.000 2.534 20 Q HA 0.742 5.082 4.340 0.000 0.000 0.290 20 Q C -1.353 174.775 176.000 0.214 0.000 0.991 20 Q CA -1.155 54.818 55.803 0.284 0.000 0.783 20 Q CB 1.826 30.645 28.738 0.135 0.000 1.470 20 Q HN 0.541 nan 8.270 nan 0.000 0.406 21 T N -0.684 113.933 114.554 0.104 0.000 2.829 21 T HA 0.635 4.985 4.350 0.000 0.000 0.280 21 T C -0.790 173.886 174.700 -0.040 0.000 0.999 21 T CA -0.875 61.197 62.100 -0.047 0.000 0.983 21 T CB 1.080 69.887 68.868 -0.102 0.000 0.968 21 T HN 0.664 nan 8.240 nan 0.000 0.446 22 L N 3.345 124.527 121.223 -0.068 0.000 2.281 22 L HA 0.697 5.037 4.340 0.000 0.000 0.285 22 L C 0.396 177.232 176.870 -0.056 0.000 1.074 22 L CA -0.237 54.589 54.840 -0.023 0.000 0.817 22 L CB -0.042 42.048 42.059 0.052 0.000 1.168 22 L HN 0.996 nan 8.230 nan 0.000 0.434 23 A N 3.545 126.349 122.820 -0.027 0.000 2.351 23 A HA 0.634 4.954 4.320 0.000 0.000 0.257 23 A C 0.194 177.778 177.584 0.001 0.000 1.087 23 A CA 0.267 52.288 52.037 -0.027 0.000 0.798 23 A CB 0.134 19.127 19.000 -0.012 0.000 1.033 23 A HN 0.856 nan 8.150 nan 0.000 0.488 24 T N -2.357 112.202 114.554 0.010 0.000 2.906 24 T HA 0.614 4.964 4.350 0.000 0.000 0.295 24 T C 0.841 175.580 174.700 0.065 0.000 1.075 24 T CA -0.026 62.118 62.100 0.073 0.000 1.005 24 T CB 1.500 70.474 68.868 0.175 0.000 1.136 24 T HN 1.359 nan 8.240 nan 0.000 0.498 25 A N 1.515 124.378 122.820 0.072 0.000 1.972 25 A HA -0.011 4.309 4.320 0.000 0.000 0.219 25 A C 2.448 180.064 177.584 0.052 0.000 1.169 25 A CA 2.141 54.206 52.037 0.046 0.000 0.635 25 A CB -1.362 17.656 19.000 0.030 0.000 0.810 25 A HN 1.355 nan 8.150 nan 0.000 0.446 26 S N -2.108 113.646 115.700 0.091 0.000 2.481 26 S HA 0.294 4.765 4.470 0.000 0.000 0.231 26 S C 1.609 176.244 174.600 0.059 0.000 0.996 26 S CA 1.325 59.578 58.200 0.088 0.000 0.942 26 S CB -0.296 63.000 63.200 0.160 0.000 0.768 26 S HN 1.901 nan 8.310 nan 0.000 0.520 27 G N 0.716 109.541 108.800 0.042 0.000 2.232 27 G HA2 -0.199 3.761 3.960 0.000 0.000 0.226 27 G HA3 -0.199 3.761 3.960 0.000 0.000 0.226 27 G C 0.155 175.045 174.900 -0.018 0.000 0.996 27 G CA 0.040 45.147 45.100 0.011 0.000 0.626 27 G HN 0.487 nan 8.290 nan 0.000 0.509 28 K N 0.357 120.745 120.400 -0.020 0.000 2.149 28 K HA 0.637 4.957 4.320 0.000 0.000 0.245 28 K C 0.526 177.011 176.600 -0.192 0.000 1.024 28 K CA -0.042 56.174 56.287 -0.118 0.000 0.899 28 K CB 0.719 33.121 32.500 -0.162 0.000 1.038 28 K HN 0.373 nan 8.250 nan 0.000 0.496 29 L N 0.512 121.563 121.223 -0.287 0.000 2.342 29 L HA 0.408 4.748 4.340 0.000 0.000 0.271 29 L C -0.484 176.079 176.870 -0.512 0.000 1.008 29 L CA -1.290 53.354 54.840 -0.326 0.000 0.818 29 L CB 1.993 43.887 42.059 -0.275 0.000 1.296 29 L HN 0.116 nan 8.230 nan 0.000 0.427 30 V N 1.211 120.844 119.914 -0.469 0.000 2.347 30 V HA 0.440 4.561 4.120 0.000 0.000 0.280 30 V C 0.615 176.401 176.094 -0.514 0.000 1.021 30 V CA -0.566 61.423 62.300 -0.518 0.000 0.847 30 V CB 1.302 32.903 31.823 -0.371 0.000 0.990 30 V HN 0.868 nan 8.190 nan 0.000 0.444 31 G N 3.886 112.220 108.800 -0.778 0.000 2.370 31 G HA2 0.504 4.464 3.960 0.000 0.000 0.272 31 G HA3 0.504 4.464 3.960 0.000 0.000 0.272 31 G C -0.695 173.946 174.900 -0.432 0.000 1.208 31 G CA -0.189 44.176 45.100 -1.225 0.000 0.856 31 G HN 0.558 nan 8.290 nan 0.000 0.500 32 V N 3.040 122.924 119.914 -0.049 0.000 2.444 32 V HA 0.351 4.471 4.120 0.000 0.000 0.294 32 V C -0.127 176.188 176.094 0.367 0.000 1.022 32 V CA -0.709 61.699 62.300 0.180 0.000 0.850 32 V CB 1.709 33.634 31.823 0.170 0.000 0.992 32 V HN 0.540 nan 8.190 nan 0.000 0.426 33 V N 3.773 123.882 119.914 0.326 0.000 2.398 33 V HA 0.503 4.623 4.120 0.000 0.000 0.286 33 V C 0.235 176.381 176.094 0.087 0.000 1.026 33 V CA -0.216 62.210 62.300 0.210 0.000 0.868 33 V CB 1.859 33.849 31.823 0.279 0.000 0.982 33 V HN 0.933 nan 8.190 nan 0.000 0.443 34 T N 6.422 120.937 114.554 -0.065 0.000 2.833 34 T HA 0.517 4.867 4.350 0.000 0.000 0.297 34 T C -0.188 174.452 174.700 -0.101 0.000 1.015 34 T CA -0.362 61.722 62.100 -0.026 0.000 0.963 34 T CB 0.622 69.475 68.868 -0.025 0.000 0.955 34 T HN 0.361 nan 8.240 nan 0.000 0.449 35 L N 3.733 124.923 121.223 -0.056 0.000 2.416 35 L HA 0.371 4.711 4.340 0.000 0.000 0.272 35 L C 1.050 177.872 176.870 -0.080 0.000 1.161 35 L CA -0.141 54.637 54.840 -0.104 0.000 0.845 35 L CB 0.307 42.274 42.059 -0.155 0.000 1.119 35 L HN 0.693 nan 8.230 nan 0.000 0.464 36 N N 2.809 121.458 118.700 -0.086 0.000 2.711 36 N HA 0.280 5.020 4.740 0.000 0.000 0.263 36 N C -1.282 174.197 175.510 -0.051 0.000 1.667 36 N CA -0.135 52.877 53.050 -0.063 0.000 0.785 36 N CB 0.964 39.408 38.487 -0.072 0.000 1.231 36 N HN 0.376 nan 8.380 nan 0.000 0.503 37 V N 1.260 121.146 119.914 -0.047 0.000 2.502 37 V HA 0.133 4.253 4.120 0.000 0.000 0.261 37 V C 1.274 177.352 176.094 -0.026 0.000 0.996 37 V CA -0.468 61.812 62.300 -0.034 0.000 1.095 37 V CB 0.702 32.504 31.823 -0.035 0.000 1.325 37 V HN 0.497 nan 8.190 nan 0.000 0.574 38 E N 1.756 121.945 120.200 -0.018 0.000 2.171 38 E HA -0.261 4.089 4.350 0.000 0.000 0.197 38 E C 1.880 178.477 176.600 -0.005 0.000 0.997 38 E CA 1.689 58.084 56.400 -0.009 0.000 0.810 38 E CB 0.208 29.907 29.700 -0.001 0.000 0.738 38 E HN 0.680 nan 8.360 nan 0.000 0.467 39 K N -0.252 120.145 120.400 -0.006 0.000 2.020 39 K HA -0.139 4.181 4.320 0.000 0.000 0.212 39 K C 1.606 178.205 176.600 -0.001 0.000 1.050 39 K CA 1.479 57.765 56.287 -0.002 0.000 0.929 39 K CB -0.109 32.389 32.500 -0.002 0.000 0.714 39 K HN 0.105 nan 8.250 nan 0.000 0.443 40 A N 0.500 123.316 122.820 -0.006 0.000 2.462 40 A HA 0.222 4.542 4.320 0.000 0.000 0.261 40 A C 0.275 177.853 177.584 -0.010 0.000 1.323 40 A CA -0.180 51.855 52.037 -0.003 0.000 0.913 40 A CB -0.404 18.596 19.000 -0.001 0.000 1.028 40 A HN 0.423 nan 8.150 nan 0.000 0.511 41 L N -0.617 120.599 121.223 -0.013 0.000 3.634 41 L HA -0.287 4.053 4.340 0.000 0.000 0.423 41 L C -0.055 176.784 176.870 -0.052 0.000 1.253 41 L CA 0.317 55.145 54.840 -0.020 0.000 0.885 41 L CB -2.056 39.997 42.059 -0.010 0.000 1.789 41 L HN 0.684 nan 8.230 nan 0.000 0.904 42 N N -2.773 115.890 118.700 -0.061 0.000 2.747 42 N HA -0.171 4.569 4.740 0.000 0.000 0.249 42 N C 0.553 175.993 175.510 -0.117 0.000 1.107 42 N CA 1.254 54.242 53.050 -0.103 0.000 0.707 42 N CB -0.809 37.584 38.487 -0.157 0.000 1.054 42 N HN 0.726 nan 8.380 nan 0.000 0.555 43 A N 0.257 123.037 122.820 -0.066 0.000 2.520 43 A HA 0.299 4.619 4.320 0.000 0.000 0.245 43 A C 0.696 178.247 177.584 -0.054 0.000 1.072 43 A CA -0.161 51.850 52.037 -0.043 0.000 0.761 43 A CB 0.275 19.273 19.000 -0.003 0.000 1.004 43 A HN 0.353 nan 8.150 nan 0.000 0.499 44 L N 3.700 124.886 121.223 -0.060 0.000 2.315 44 L HA 0.426 4.766 4.340 0.000 0.000 0.283 44 L C -0.111 176.702 176.870 -0.095 0.000 1.089 44 L CA 0.111 54.899 54.840 -0.086 0.000 0.833 44 L CB 0.400 42.404 42.059 -0.090 0.000 1.170 44 L HN 0.837 nan 8.230 nan 0.000 0.442 45 D N 2.464 122.802 120.400 -0.103 0.000 2.525 45 D HA 0.210 4.850 4.640 0.000 0.000 0.249 45 D C 0.688 176.882 176.300 -0.178 0.000 1.072 45 D CA -0.711 53.219 54.000 -0.117 0.000 1.067 45 D CB 0.654 41.434 40.800 -0.033 0.000 1.282 45 D HN 0.350 nan 8.370 nan 0.000 0.587 46 L N -0.055 121.060 121.223 -0.181 0.000 2.141 46 L HA 0.080 4.421 4.340 0.000 0.000 0.209 46 L C 0.055 176.862 176.870 -0.105 0.000 1.094 46 L CA 1.482 56.209 54.840 -0.189 0.000 0.763 46 L CB -0.630 41.343 42.059 -0.143 0.000 0.908 46 L HN 0.309 nan 8.230 nan 0.000 0.437 50 R N 1.461 121.936 120.500 -0.041 0.000 2.062 50 R HA 0.270 4.610 4.340 0.000 0.000 0.231 50 R C 1.403 177.695 176.300 -0.013 0.000 1.136 50 R CA 1.357 57.438 56.100 -0.032 0.000 0.948 50 R CB -0.308 29.970 30.300 -0.037 0.000 0.845 50 R HN 0.575 nan 8.270 nan 0.000 0.430 54 V N 2.116 121.956 119.914 -0.124 0.000 2.255 54 V HA -0.199 3.921 4.120 0.000 0.000 0.247 54 V C 2.609 178.508 176.094 -0.326 0.000 1.051 54 V CA 2.598 64.787 62.300 -0.186 0.000 1.018 54 V CB -0.474 31.243 31.823 -0.177 0.000 0.641 54 V HN 0.348 nan 8.190 nan 0.000 0.445 55 Q N -0.179 119.282 119.800 -0.564 0.000 2.046 55 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 55 Q C 2.023 177.587 176.000 -0.726 0.000 0.975 55 Q CA 1.823 57.036 55.803 -0.984 0.000 0.836 55 Q CB -0.545 27.012 28.738 -1.969 0.000 0.896 55 Q HN 0.613 nan 8.270 nan 0.000 0.428 56 L N 0.512 121.551 121.223 -0.307 0.000 2.013 56 L HA -0.270 4.070 4.340 0.000 0.000 0.212 56 L C 2.221 179.223 176.870 0.220 0.000 1.073 56 L CA 1.490 56.406 54.840 0.127 0.000 0.753 56 L CB -0.719 41.453 42.059 0.188 0.000 0.890 56 L HN 0.309 nan 8.230 nan 0.000 0.432 57 N N 0.035 118.770 118.700 0.058 0.000 2.104 57 N HA -0.168 4.572 4.740 0.000 0.000 0.190 57 N C 1.956 177.459 175.510 -0.011 0.000 1.024 57 N CA 1.347 54.415 53.050 0.029 0.000 0.853 57 N CB -0.316 38.164 38.487 -0.011 0.000 1.008 57 N HN 0.306 nan 8.380 nan 0.000 0.424 58 L N -0.802 120.360 121.223 -0.103 0.000 2.042 58 L HA -0.165 4.175 4.340 0.000 0.000 0.210 58 L C 2.299 179.216 176.870 0.078 0.000 1.076 58 L CA 0.999 55.785 54.840 -0.091 0.000 0.749 58 L CB -0.354 41.568 42.059 -0.228 0.000 0.893 58 L HN 0.265 nan 8.230 nan 0.000 0.432 59 W N 0.503 121.803 121.300 -0.000 0.000 2.418 59 W HA -0.095 4.565 4.660 0.000 0.000 0.292 59 W C 2.598 179.124 176.519 0.012 0.000 1.213 59 W CA 0.634 57.996 57.345 0.028 0.000 1.283 59 W CB -0.536 28.977 29.460 0.090 0.000 1.119 59 W HN 0.154 nan 8.180 nan 0.000 0.542 60 K N 1.444 121.968 120.400 0.207 0.000 2.113 60 K HA -0.210 4.110 4.320 0.000 0.000 0.208 60 K C 1.884 178.421 176.600 -0.105 0.000 1.047 60 K CA 2.094 58.270 56.287 -0.184 0.000 0.928 60 K CB -0.216 32.041 32.500 -0.406 0.000 0.716 60 K HN 0.052 nan 8.250 nan 0.000 0.446 61 K N -0.292 120.093 120.400 -0.024 0.000 2.393 61 K HA -0.007 4.313 4.320 0.000 0.000 0.193 61 K C -0.144 176.459 176.600 0.006 0.000 1.026 61 K CA 0.112 56.385 56.287 -0.022 0.000 1.064 61 K CB 0.212 32.701 32.500 -0.019 0.000 0.833 61 K HN -0.024 nan 8.250 nan 0.000 0.521 62 D N 2.829 123.256 120.400 0.045 0.000 2.325 62 D HA 0.140 4.780 4.640 0.000 0.000 0.251 62 D C -1.892 174.409 176.300 0.001 0.000 1.196 62 D CA -2.490 51.537 54.000 0.046 0.000 0.866 62 D CB 1.885 42.754 40.800 0.116 0.000 1.101 62 D HN -0.114 nan 8.370 nan 0.000 0.476 63 P HA -0.035 nan 4.420 nan 0.000 0.220 63 P C 1.662 178.936 177.300 -0.043 0.000 1.148 63 P CA 0.572 63.657 63.100 -0.024 0.000 0.803 63 P CB 0.305 31.998 31.700 -0.013 0.000 0.782 64 L N -1.416 119.780 121.223 -0.045 0.000 2.191 64 L HA -0.065 4.275 4.340 0.000 0.000 0.212 64 L C 1.103 177.883 176.870 -0.150 0.000 1.103 64 L CA 0.694 55.488 54.840 -0.077 0.000 0.769 64 L CB -0.467 41.556 42.059 -0.060 0.000 0.908 64 L HN 0.003 nan 8.230 nan 0.000 0.438 65 I N 0.405 120.882 120.570 -0.156 0.000 2.396 65 I HA 0.021 4.191 4.170 0.000 0.000 0.289 65 I C 1.126 177.082 176.117 -0.269 0.000 1.056 65 I CA 0.258 61.394 61.300 -0.274 0.000 1.365 65 I CB 1.394 39.231 38.000 -0.272 0.000 1.407 65 I HN 0.015 nan 8.210 nan 0.000 0.509 66 A N 5.714 128.273 122.820 -0.434 0.000 2.063 66 A HA 0.131 4.451 4.320 0.000 0.000 0.211 66 A C 0.735 178.021 177.584 -0.496 0.000 1.177 66 A CA 0.207 51.972 52.037 -0.452 0.000 0.759 66 A CB 0.345 18.941 19.000 -0.673 0.000 0.857 66 A HN 0.691 nan 8.150 nan 0.000 0.468 67 C N -1.682 117.259 119.300 -0.598 0.000 3.239 67 C HA 0.616 5.076 4.460 0.000 0.000 0.329 67 C C -1.638 173.128 174.990 -0.373 0.000 1.252 67 C CA -0.538 58.189 59.018 -0.485 0.000 1.323 67 C CB 1.011 28.291 27.740 -0.768 0.000 1.663 67 C HN 0.240 nan 8.230 nan 0.000 0.487 68 V N 4.091 123.872 119.914 -0.222 0.000 2.604 68 V HA 0.703 4.823 4.120 0.000 0.000 0.305 68 V C -0.442 175.578 176.094 -0.124 0.000 1.043 68 V CA -0.393 61.798 62.300 -0.182 0.000 0.888 68 V CB 1.989 33.733 31.823 -0.132 0.000 0.995 68 V HN 0.779 nan 8.190 nan 0.000 0.429 69 V N 5.771 125.649 119.914 -0.060 0.000 2.555 69 V HA 0.535 4.655 4.120 0.000 0.000 0.302 69 V C -0.433 175.729 176.094 0.112 0.000 1.038 69 V CA -0.563 61.737 62.300 0.001 0.000 0.887 69 V CB 1.863 33.683 31.823 -0.005 0.000 0.991 69 V HN 0.604 nan 8.190 nan 0.000 0.434 70 L N 5.227 126.527 121.223 0.129 0.000 2.322 70 L HA 0.768 5.109 4.340 0.000 0.000 0.281 70 L C -0.801 176.259 176.870 0.317 0.000 1.014 70 L CA -0.430 54.555 54.840 0.241 0.000 0.815 70 L CB 1.841 44.059 42.059 0.266 0.000 1.247 70 L HN 0.849 nan 8.230 nan 0.000 0.421 71 D N 1.497 122.158 120.400 0.435 0.000 2.643 71 D HA 0.643 5.283 4.640 0.000 0.000 0.283 71 D C -0.744 175.834 176.300 0.462 0.000 1.242 71 D CA -0.508 53.821 54.000 0.548 0.000 0.863 71 D CB 1.832 42.919 40.800 0.478 0.000 1.382 71 D HN 0.518 nan 8.370 nan 0.000 0.444 72 G N -0.826 108.236 108.800 0.436 0.000 2.542 72 G HA2 0.541 4.502 3.960 0.000 0.000 0.311 72 G HA3 0.541 4.502 3.960 0.000 0.000 0.311 72 G C -0.171 174.818 174.900 0.149 0.000 1.298 72 G CA -0.466 44.749 45.100 0.191 0.000 0.973 72 G HN 0.787 nan 8.290 nan 0.000 0.487 73 S N 0.896 116.633 115.700 0.062 0.000 2.573 73 S HA 0.586 5.056 4.470 0.000 0.000 0.277 73 S C 1.105 175.737 174.600 0.054 0.000 1.346 73 S CA 0.756 58.981 58.200 0.043 0.000 1.034 73 S CB 0.638 63.841 63.200 0.004 0.000 0.879 73 S HN 2.643 nan 8.310 nan 0.000 0.528 74 G N 1.580 110.410 108.800 0.049 0.000 2.741 74 G HA2 -0.191 3.769 3.960 0.000 0.000 0.222 74 G HA3 -0.191 3.769 3.960 0.000 0.000 0.222 74 G C 0.141 175.088 174.900 0.078 0.000 1.364 74 G CA 0.277 45.406 45.100 0.049 0.000 0.866 74 G HN 0.760 nan 8.290 nan 0.000 0.555 75 E N -0.381 119.859 120.200 0.067 0.000 2.372 75 E HA 0.059 4.409 4.350 0.000 0.000 0.201 75 E C 2.461 179.105 176.600 0.072 0.000 0.938 75 E CA 0.542 56.991 56.400 0.081 0.000 0.944 75 E CB 0.202 29.941 29.700 0.064 0.000 0.937 75 E HN 0.544 nan 8.360 nan 0.000 0.495 76 K N 0.702 121.134 120.400 0.054 0.000 2.103 76 K HA 0.065 4.385 4.320 0.000 0.000 0.204 76 K C 0.743 177.367 176.600 0.041 0.000 1.052 76 K CA 0.808 57.119 56.287 0.041 0.000 0.945 76 K CB 0.353 32.871 32.500 0.030 0.000 0.722 76 K HN -0.087 nan 8.250 nan 0.000 0.443 77 A N 0.090 122.941 122.820 0.052 0.000 2.486 77 A HA 0.376 4.696 4.320 0.000 0.000 0.300 77 A C -0.158 177.489 177.584 0.106 0.000 1.048 77 A CA -0.762 51.307 52.037 0.054 0.000 0.696 77 A CB 0.734 19.740 19.000 0.009 0.000 1.278 77 A HN 0.133 nan 8.150 nan 0.000 0.405 78 F N 2.026 121.978 119.950 0.003 0.000 2.053 78 F HA 0.275 4.802 4.527 0.000 0.000 0.292 78 F C 0.721 176.539 175.800 0.030 0.000 1.125 78 F CA 0.868 58.883 58.000 0.026 0.000 1.193 78 F CB -0.031 38.970 39.000 0.001 0.000 0.996 78 F HN 0.783 nan 8.300 nan 0.000 0.470 79 C N 0.716 119.780 119.300 -0.392 0.000 2.947 79 C HA 0.682 5.142 4.460 0.000 0.000 0.401 79 C C 0.749 175.661 174.990 -0.130 0.000 1.019 79 C CA -0.309 58.456 59.018 -0.421 0.000 1.230 79 C CB 0.183 27.466 27.740 -0.761 0.000 1.644 79 C HN 0.724 nan 8.230 nan 0.000 0.523 80 A N 3.352 126.130 122.820 -0.070 0.000 2.238 80 A HA 0.708 5.028 4.320 0.000 0.000 0.210 80 A C 1.105 178.705 177.584 0.026 0.000 1.179 80 A CA 1.020 53.053 52.037 -0.008 0.000 0.827 80 A CB -0.336 18.664 19.000 -0.000 0.000 0.856 80 A HN 2.357 nan 8.150 nan 0.000 0.488 81 G N -2.488 106.325 108.800 0.022 0.000 2.359 81 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 81 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 81 G C -0.013 174.931 174.900 0.073 0.000 1.300 81 G CA -0.247 44.898 45.100 0.074 0.000 0.888 81 G HN 0.935 nan 8.290 nan 0.000 0.541 82 G N -0.887 107.997 108.800 0.139 0.000 2.569 82 G HA2 0.451 4.411 3.960 0.000 0.000 0.249 82 G HA3 0.451 4.411 3.960 0.000 0.000 0.249 82 G C -0.488 174.513 174.900 0.168 0.000 1.216 82 G CA 0.544 45.743 45.100 0.166 0.000 0.845 82 G HN 0.734 nan 8.290 nan 0.000 0.568 83 D N 0.385 120.882 120.400 0.161 0.000 2.411 83 D HA 0.173 4.813 4.640 0.000 0.000 0.225 83 D C 1.169 177.620 176.300 0.253 0.000 1.156 83 D CA -0.646 53.448 54.000 0.156 0.000 0.874 83 D CB 1.075 41.937 40.800 0.103 0.000 1.034 83 D HN 0.174 nan 8.370 nan 0.000 0.502 84 V N 2.051 122.094 119.914 0.215 0.000 3.596 84 V HA 0.235 4.355 4.120 0.000 0.000 0.289 84 V C 2.017 178.226 176.094 0.192 0.000 1.336 84 V CA -0.204 62.231 62.300 0.225 0.000 1.137 84 V CB -0.449 31.549 31.823 0.292 0.000 0.966 84 V HN 0.326 nan 8.190 nan 0.000 0.428 85 R N 1.720 122.312 120.500 0.153 0.000 2.103 85 R HA -0.113 4.227 4.340 0.000 0.000 0.234 85 R C 2.429 178.879 176.300 0.249 0.000 1.132 85 R CA 2.048 58.240 56.100 0.153 0.000 0.925 85 R CB -0.713 29.681 30.300 0.156 0.000 0.842 85 R HN 0.596 nan 8.270 nan 0.000 0.430 86 A N 0.886 123.846 122.820 0.234 0.000 2.067 86 A HA -0.116 4.204 4.320 0.000 0.000 0.219 86 A C 1.987 179.677 177.584 0.177 0.000 1.158 86 A CA 0.811 52.984 52.037 0.227 0.000 0.661 86 A CB -0.263 18.840 19.000 0.171 0.000 0.801 86 A HN 0.223 nan 8.150 nan 0.000 0.452 87 L N -1.626 119.675 121.223 0.130 0.000 2.095 87 L HA -0.024 4.316 4.340 0.000 0.000 0.204 87 L C 2.161 179.144 176.870 0.188 0.000 1.080 87 L CA 2.051 56.908 54.840 0.030 0.000 0.759 87 L CB -1.244 40.642 42.059 -0.288 0.000 0.914 87 L HN 0.522 nan 8.230 nan 0.000 0.439 88 Y N -0.089 120.277 120.300 0.109 0.000 2.081 88 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 88 Y C 2.776 178.644 175.900 -0.053 0.000 1.163 88 Y CA 2.402 60.494 58.100 -0.013 0.000 1.135 88 Y CB -0.469 37.838 38.460 -0.256 0.000 0.970 88 Y HN 0.365 nan 8.280 nan 0.000 0.498 89 H N -0.391 118.717 119.070 0.063 0.000 2.326 89 H HA -0.074 4.482 4.556 0.000 0.000 0.301 89 H C 2.388 177.671 175.328 -0.076 0.000 1.081 89 H CA 1.330 57.344 56.048 -0.056 0.000 1.334 89 H CB -0.838 28.970 29.762 0.077 0.000 1.385 89 H HN 0.520 nan 8.280 nan 0.000 0.504 90 A N 0.646 123.529 122.820 0.106 0.000 1.883 90 A HA -0.187 4.133 4.320 0.000 0.000 0.217 90 A C 2.766 180.357 177.584 0.011 0.000 1.186 90 A CA 2.010 54.080 52.037 0.054 0.000 0.624 90 A CB -0.743 18.291 19.000 0.058 0.000 0.822 90 A HN 0.349 nan 8.150 nan 0.000 0.444 91 S N -0.669 115.032 115.700 0.000 0.000 2.370 91 S HA -0.136 4.334 4.470 0.000 0.000 0.226 91 S C 1.902 176.472 174.600 -0.050 0.000 1.033 91 S CA 1.446 59.650 58.200 0.006 0.000 1.011 91 S CB -0.458 62.804 63.200 0.103 0.000 0.852 91 S HN 0.349 nan 8.310 nan 0.000 0.457 92 V N 1.893 121.712 119.914 -0.159 0.000 2.270 92 V HA -0.190 3.930 4.120 0.000 0.000 0.245 92 V C 2.633 178.677 176.094 -0.083 0.000 1.043 92 V CA 1.605 63.798 62.300 -0.179 0.000 1.014 92 V CB -1.310 30.309 31.823 -0.340 0.000 0.645 92 V HN 0.527 nan 8.190 nan 0.000 0.447 93 A N 0.387 123.175 122.820 -0.054 0.000 1.870 93 A HA -0.324 3.996 4.320 0.000 0.000 0.219 93 A C 2.341 179.916 177.584 -0.016 0.000 1.224 93 A CA 2.988 55.013 52.037 -0.020 0.000 0.650 93 A CB -1.158 17.841 19.000 -0.000 0.000 0.836 93 A HN 0.687 nan 8.150 nan 0.000 0.454 94 A N -1.624 121.190 122.820 -0.010 0.000 2.119 94 A HA 0.146 4.466 4.320 0.000 0.000 0.217 94 A C 1.011 178.590 177.584 -0.008 0.000 1.153 94 A CA 1.162 53.197 52.037 -0.004 0.000 0.692 94 A CB -0.490 18.514 19.000 0.006 0.000 0.799 94 A HN 0.589 nan 8.150 nan 0.000 0.458 95 K N -1.970 118.420 120.400 -0.016 0.000 3.653 95 K HA -0.182 4.138 4.320 0.000 0.000 0.275 95 K C 0.708 177.300 176.600 -0.012 0.000 0.962 95 K CA 0.335 56.612 56.287 -0.017 0.000 0.773 95 K CB -2.073 30.416 32.500 -0.019 0.000 1.463 95 K HN 1.538 nan 8.250 nan 0.000 0.450 96 G N -0.335 108.460 108.800 -0.008 0.000 2.179 96 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 96 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 96 G C -0.462 174.428 174.900 -0.018 0.000 0.990 96 G CA -0.134 44.960 45.100 -0.011 0.000 0.646 96 G HN 0.289 nan 8.290 nan 0.000 0.517 97 Q N 0.919 120.711 119.800 -0.013 0.000 2.333 97 Q HA 0.560 4.900 4.340 0.000 0.000 0.268 97 Q C 0.726 176.721 176.000 -0.008 0.000 1.007 97 Q CA -0.403 55.391 55.803 -0.015 0.000 0.810 97 Q CB 2.228 30.963 28.738 -0.006 0.000 1.264 97 Q HN 1.027 nan 8.270 nan 0.000 0.452 98 V N 0.650 120.550 119.914 -0.024 0.000 2.928 98 V HA 0.329 4.449 4.120 0.000 0.000 0.307 98 V C 0.329 176.449 176.094 0.043 0.000 1.105 98 V CA -0.063 62.232 62.300 -0.009 0.000 1.223 98 V CB -0.033 31.754 31.823 -0.060 0.000 0.930 98 V HN 0.887 nan 8.190 nan 0.000 0.499 99 T N -0.147 114.450 114.554 0.073 0.000 2.893 99 T HA 0.501 4.851 4.350 0.000 0.000 0.291 99 T C 0.457 175.230 174.700 0.121 0.000 1.028 99 T CA -0.090 62.059 62.100 0.082 0.000 0.995 99 T CB 1.902 70.805 68.868 0.058 0.000 1.051 99 T HN 0.776 nan 8.240 nan 0.000 0.470 100 E N 1.522 121.786 120.200 0.106 0.000 2.118 100 E HA -0.113 4.237 4.350 0.000 0.000 0.195 100 E C 1.824 178.478 176.600 0.090 0.000 0.992 100 E CA 1.457 57.917 56.400 0.101 0.000 0.804 100 E CB -0.794 28.947 29.700 0.067 0.000 0.741 100 E HN 0.577 nan 8.360 nan 0.000 0.458 101 V N 0.715 120.673 119.914 0.074 0.000 2.282 101 V HA -0.333 3.787 4.120 0.000 0.000 0.249 101 V C 2.360 178.494 176.094 0.067 0.000 1.057 101 V CA 2.070 64.409 62.300 0.065 0.000 1.032 101 V CB -1.105 30.749 31.823 0.052 0.000 0.645 101 V HN 0.467 nan 8.190 nan 0.000 0.447 102 A N -0.444 122.420 122.820 0.073 0.000 1.855 102 A HA -0.254 4.066 4.320 0.000 0.000 0.215 102 A C 2.356 180.107 177.584 0.277 0.000 1.191 102 A CA 2.149 54.258 52.037 0.119 0.000 0.613 102 A CB -0.558 18.559 19.000 0.196 0.000 0.829 102 A HN 0.506 nan 8.150 nan 0.000 0.442 103 K N 0.039 120.596 120.400 0.261 0.000 2.020 103 K HA -0.179 4.141 4.320 0.000 0.000 0.212 103 K C 1.954 178.647 176.600 0.154 0.000 1.050 103 K CA 2.318 58.767 56.287 0.270 0.000 0.929 103 K CB -0.453 32.194 32.500 0.245 0.000 0.714 103 K HN 0.456 nan 8.250 nan 0.000 0.443 104 V N -1.008 118.962 119.914 0.094 0.000 2.515 104 V HA -0.164 3.956 4.120 0.000 0.000 0.250 104 V C 2.115 178.220 176.094 0.018 0.000 1.058 104 V CA 1.538 63.858 62.300 0.033 0.000 1.064 104 V CB -1.043 30.791 31.823 0.018 0.000 0.675 104 V HN 0.296 nan 8.190 nan 0.000 0.461 105 F N 1.548 121.392 119.950 -0.177 0.000 2.075 105 F HA -0.061 4.466 4.527 0.000 0.000 0.297 105 F C 1.968 177.505 175.800 -0.437 0.000 1.113 105 F CA 1.835 59.624 58.000 -0.351 0.000 1.218 105 F CB -0.516 38.159 39.000 -0.541 0.000 0.984 105 F HN 0.164 nan 8.300 nan 0.000 0.472 106 F N 0.724 120.748 119.950 0.123 0.000 2.128 106 F HA -0.040 4.487 4.527 0.000 0.000 0.295 106 F C 2.613 178.065 175.800 -0.580 0.000 1.100 106 F CA 1.535 59.319 58.000 -0.360 0.000 1.260 106 F CB -1.213 37.585 39.000 -0.336 0.000 1.009 106 F HN 0.050 nan 8.300 nan 0.000 0.476 107 E N 0.463 120.630 120.200 -0.054 0.000 2.085 107 E HA -0.240 4.110 4.350 0.000 0.000 0.194 107 E C 1.894 178.451 176.600 -0.072 0.000 0.994 107 E CA 1.746 58.124 56.400 -0.036 0.000 0.801 107 E CB -0.052 29.631 29.700 -0.029 0.000 0.743 107 E HN 0.514 nan 8.360 nan 0.000 0.453 108 E N -0.079 120.055 120.200 -0.110 0.000 2.122 108 E HA -0.144 4.206 4.350 0.000 0.000 0.190 108 E C 2.052 178.583 176.600 -0.115 0.000 0.977 108 E CA 0.565 56.903 56.400 -0.104 0.000 0.820 108 E CB -0.017 29.617 29.700 -0.111 0.000 0.770 108 E HN 0.326 nan 8.360 nan 0.000 0.462 109 E N 0.410 120.493 120.200 -0.195 0.000 2.110 109 E HA -0.200 4.150 4.350 0.000 0.000 0.193 109 E C 1.488 178.125 176.600 0.062 0.000 0.988 109 E CA 0.966 57.291 56.400 -0.125 0.000 0.804 109 E CB 0.039 29.612 29.700 -0.211 0.000 0.745 109 E HN 0.249 nan 8.360 nan 0.000 0.458 110 Y N 0.679 120.955 120.300 -0.040 0.000 2.314 110 Y HA -0.061 4.489 4.550 0.000 0.000 0.293 110 Y C 2.454 178.089 175.900 -0.443 0.000 1.129 110 Y CA 1.232 59.181 58.100 -0.250 0.000 1.201 110 Y CB -0.696 37.710 38.460 -0.090 0.000 0.999 110 Y HN 0.156 nan 8.280 nan 0.000 0.541 111 R N 0.175 120.639 120.500 -0.060 0.000 2.092 111 R HA -0.125 4.215 4.340 0.000 0.000 0.231 111 R C 2.016 178.331 176.300 0.025 0.000 1.119 111 R CA 1.092 57.166 56.100 -0.043 0.000 0.970 111 R CB -0.757 29.530 30.300 -0.022 0.000 0.864 111 R HN 0.236 nan 8.270 nan 0.000 0.440 112 L N 1.782 123.015 121.223 0.016 0.000 2.012 112 L HA -0.160 4.180 4.340 0.000 0.000 0.210 112 L C 1.262 178.180 176.870 0.080 0.000 1.073 112 L CA 2.031 56.903 54.840 0.053 0.000 0.748 112 L CB -0.692 41.388 42.059 0.036 0.000 0.891 112 L HN 0.233 nan 8.230 nan 0.000 0.431 113 D N -1.735 118.698 120.400 0.055 0.000 2.144 113 D HA -0.242 4.398 4.640 0.000 0.000 0.199 113 D C 2.024 178.414 176.300 0.150 0.000 0.984 113 D CA 1.506 55.588 54.000 0.137 0.000 0.834 113 D CB -0.290 40.657 40.800 0.244 0.000 0.955 113 D HN 0.480 nan 8.370 nan 0.000 0.465 114 Y N 1.593 121.792 120.300 -0.169 0.000 2.114 114 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 114 Y C 2.287 178.267 175.900 0.133 0.000 1.143 114 Y CA 1.104 59.195 58.100 -0.015 0.000 1.135 114 Y CB -0.552 37.783 38.460 -0.208 0.000 0.980 114 Y HN -0.079 nan 8.280 nan 0.000 0.499 115 L N 0.295 121.637 121.223 0.198 0.000 2.051 115 L HA -0.269 4.071 4.340 0.000 0.000 0.214 115 L C 2.031 179.029 176.870 0.214 0.000 1.076 115 L CA 1.959 56.914 54.840 0.192 0.000 0.758 115 L CB -0.901 41.288 42.059 0.216 0.000 0.890 115 L HN 0.386 nan 8.230 nan 0.000 0.433 116 L N -1.162 120.160 121.223 0.165 0.000 2.017 116 L HA -0.246 4.094 4.340 0.000 0.000 0.208 116 L C 2.753 179.718 176.870 0.158 0.000 1.073 116 L CA 1.707 56.627 54.840 0.133 0.000 0.745 116 L CB -1.061 41.066 42.059 0.113 0.000 0.894 116 L HN 0.506 nan 8.230 nan 0.000 0.432 117 H N 0.152 119.245 119.070 0.039 0.000 2.423 117 H HA -0.121 4.435 4.556 0.000 0.000 0.297 117 H C 1.343 176.655 175.328 -0.027 0.000 1.075 117 H CA 1.734 57.784 56.048 0.004 0.000 1.342 117 H CB 0.362 30.100 29.762 -0.039 0.000 1.395 117 H HN 0.387 nan 8.280 nan 0.000 0.530 118 T N -2.519 111.936 114.554 -0.164 0.000 3.248 118 T HA 0.001 4.351 4.350 0.000 0.000 0.271 118 T C 1.059 175.740 174.700 -0.032 0.000 1.005 118 T CA -0.643 61.333 62.100 -0.207 0.000 0.902 118 T CB -0.846 67.849 68.868 -0.289 0.000 1.102 118 T HN 0.198 nan 8.240 nan 0.000 0.548 119 Y N 2.338 122.600 120.300 -0.063 0.000 2.403 119 Y HA 0.191 4.741 4.550 0.000 0.000 0.291 119 Y C 2.102 178.020 175.900 0.030 0.000 1.143 119 Y CA 1.280 59.386 58.100 0.009 0.000 1.257 119 Y CB -0.470 38.017 38.460 0.045 0.000 0.984 119 Y HN 0.579 nan 8.280 nan 0.000 0.550 120 G N -0.108 108.736 108.800 0.074 0.000 5.155 120 G HA2 -0.368 3.592 3.960 0.000 0.000 0.239 120 G HA3 -0.368 3.592 3.960 0.000 0.000 0.239 120 G C 0.583 175.616 174.900 0.223 0.000 1.409 120 G CA 0.326 45.465 45.100 0.066 0.000 0.927 120 G HN 0.350 nan 8.290 nan 0.000 0.710 121 K N 2.522 123.007 120.400 0.142 0.000 2.380 121 K HA 0.393 4.713 4.320 0.000 0.000 0.267 121 K C -2.381 174.343 176.600 0.208 0.000 0.990 121 K CA -0.920 55.472 56.287 0.176 0.000 0.946 121 K CB 0.267 32.834 32.500 0.112 0.000 0.937 121 K HN 0.214 nan 8.250 nan 0.000 0.491 122 P HA -0.014 nan 4.420 nan 0.000 0.266 122 P C -0.981 176.307 177.300 -0.021 0.000 1.195 122 P CA -0.069 62.898 63.100 -0.222 0.000 0.768 122 P CB 0.556 31.984 31.700 -0.454 0.000 0.838 123 V N 5.040 124.995 119.914 0.069 0.000 2.407 123 V HA 0.316 4.436 4.120 0.000 0.000 0.291 123 V C 0.010 176.142 176.094 0.064 0.000 1.018 123 V CA -0.584 61.712 62.300 -0.006 0.000 0.842 123 V CB 1.478 33.272 31.823 -0.049 0.000 0.996 123 V HN 0.423 nan 8.190 nan 0.000 0.426 124 L N 6.116 127.338 121.223 -0.002 0.000 2.282 124 L HA 0.674 5.014 4.340 0.000 0.000 0.288 124 L C -0.692 176.190 176.870 0.021 0.000 1.033 124 L CA -0.292 54.569 54.840 0.035 0.000 0.807 124 L CB 1.521 43.554 42.059 -0.043 0.000 1.209 124 L HN 0.454 nan 8.230 nan 0.000 0.423 125 V N 5.041 124.961 119.914 0.010 0.000 2.370 125 V HA 0.156 4.276 4.120 0.000 0.000 0.283 125 V C -0.454 175.602 176.094 -0.064 0.000 1.023 125 V CA -0.465 61.764 62.300 -0.118 0.000 0.857 125 V CB 1.583 33.234 31.823 -0.286 0.000 0.985 125 V HN 0.808 nan 8.190 nan 0.000 0.443 126 W N 5.714 126.862 121.300 -0.254 0.000 2.247 126 W HA 0.370 5.030 4.660 0.000 0.000 0.394 126 W C 0.693 177.064 176.519 -0.247 0.000 0.939 126 W CA -0.738 56.518 57.345 -0.148 0.000 1.548 126 W CB 0.988 30.451 29.460 0.006 0.000 1.610 126 W HN 0.796 nan 8.180 nan 0.000 0.336 127 G N 3.056 111.522 108.800 -0.557 0.000 3.424 127 G HA2 -0.129 3.831 3.960 0.000 0.000 0.263 127 G HA3 -0.129 3.831 3.960 0.000 0.000 0.263 127 G C -0.085 174.535 174.900 -0.467 0.000 1.310 127 G CA -0.372 44.420 45.100 -0.513 0.000 1.089 127 G HN 0.520 nan 8.290 nan 0.000 0.534 128 D N 0.190 120.133 120.400 -0.762 0.000 2.443 128 D HA 0.416 5.056 4.640 0.000 0.000 0.239 128 D C 1.383 177.575 176.300 -0.180 0.000 1.136 128 D CA 1.468 55.125 54.000 -0.572 0.000 0.879 128 D CB 0.611 40.967 40.800 -0.740 0.000 1.195 128 D HN 0.434 nan 8.370 nan 0.000 0.443 129 G N 2.508 111.245 108.800 -0.106 0.000 2.528 129 G HA2 -0.272 3.688 3.960 0.000 0.000 0.262 129 G HA3 -0.272 3.688 3.960 0.000 0.000 0.262 129 G C 0.021 174.915 174.900 -0.011 0.000 1.200 129 G CA -0.071 45.014 45.100 -0.026 0.000 0.951 129 G HN 0.710 nan 8.290 nan 0.000 0.566 130 I N 1.117 121.696 120.570 0.014 0.000 2.471 130 I HA 0.452 4.622 4.170 0.000 0.000 0.286 130 I C 0.697 176.853 176.117 0.064 0.000 1.079 130 I CA -0.164 61.137 61.300 0.003 0.000 1.398 130 I CB 0.857 38.849 38.000 -0.013 0.000 1.403 130 I HN 0.462 nan 8.210 nan 0.000 0.530 134 G N 0.540 109.461 108.800 0.202 0.000 2.503 134 G HA2 0.095 4.055 3.960 0.000 0.000 0.221 134 G HA3 0.095 4.055 3.960 0.000 0.000 0.221 134 G C 1.796 176.793 174.900 0.163 0.000 1.131 134 G CA 1.982 47.201 45.100 0.197 0.000 0.756 134 G HN 1.435 nan 8.290 nan 0.000 0.572 135 G N 0.686 109.554 108.800 0.113 0.000 2.421 135 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 135 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 135 G C 1.701 176.763 174.900 0.271 0.000 1.171 135 G CA 1.009 46.172 45.100 0.106 0.000 0.775 135 G HN 0.393 nan 8.290 nan 0.000 0.543 136 L N 1.895 123.247 121.223 0.214 0.000 2.127 136 L HA 0.100 4.440 4.340 0.000 0.000 0.211 136 L C 2.741 179.716 176.870 0.176 0.000 1.089 136 L CA 2.085 57.030 54.840 0.174 0.000 0.757 136 L CB -1.105 41.055 42.059 0.168 0.000 0.899 136 L HN 0.185 nan 8.230 nan 0.000 0.434 137 G N -0.483 108.473 108.800 0.261 0.000 2.422 137 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 137 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 137 G C 1.006 176.067 174.900 0.267 0.000 1.146 137 G CA 0.548 45.840 45.100 0.320 0.000 0.769 137 G HN 0.365 nan 8.290 nan 0.000 0.547 141 G N 0.731 109.580 108.800 0.081 0.000 2.494 141 G HA2 0.410 4.370 3.960 0.000 0.000 0.216 141 G HA3 0.410 4.370 3.960 0.000 0.000 0.216 141 G C 0.935 175.958 174.900 0.205 0.000 1.140 141 G CA 1.205 46.430 45.100 0.209 0.000 0.801 141 G HN 1.354 nan 8.290 nan 0.000 0.536 142 A N 0.735 123.624 122.820 0.115 0.000 2.547 142 A HA 0.383 4.703 4.320 0.000 0.000 0.233 142 A C 1.969 179.621 177.584 0.113 0.000 1.067 142 A CA 0.811 52.908 52.037 0.101 0.000 0.763 142 A CB 0.299 19.334 19.000 0.057 0.000 1.007 142 A HN 0.753 nan 8.150 nan 0.000 0.506 143 S N 0.772 116.568 115.700 0.160 0.000 2.414 143 S HA -0.045 4.425 4.470 0.000 0.000 0.227 143 S C 0.463 175.022 174.600 -0.069 0.000 1.022 143 S CA 1.365 59.650 58.200 0.141 0.000 0.958 143 S CB -0.317 63.125 63.200 0.404 0.000 0.797 143 S HN 0.773 nan 8.310 nan 0.000 0.493 144 H N 1.548 120.680 119.070 0.102 0.000 2.541 144 H HA 0.476 5.032 4.556 0.000 0.000 0.246 144 H C -1.100 174.286 175.328 0.096 0.000 1.341 144 H CA -0.619 55.513 56.048 0.139 0.000 1.469 144 H CB 0.532 30.366 29.762 0.121 0.000 1.472 144 H HN 0.267 nan 8.280 nan 0.000 0.503 145 K N 2.252 122.718 120.400 0.110 0.000 2.250 145 K HA 0.291 4.612 4.320 0.000 0.000 0.285 145 K C -0.518 176.113 176.600 0.050 0.000 1.097 145 K CA -0.408 55.896 56.287 0.029 0.000 0.913 145 K CB 1.071 33.551 32.500 -0.034 0.000 1.179 145 K HN 0.183 nan 8.250 nan 0.000 0.462 146 V N 4.267 124.201 119.914 0.033 0.000 2.394 146 V HA 0.257 4.377 4.120 0.000 0.000 0.282 146 V C 0.256 176.247 176.094 -0.172 0.000 1.031 146 V CA -0.889 61.422 62.300 0.018 0.000 0.881 146 V CB 1.060 32.957 31.823 0.123 0.000 0.982 146 V HN 0.496 nan 8.190 nan 0.000 0.451 147 V N 1.954 121.797 119.914 -0.117 0.000 3.019 147 V HA 1.017 5.137 4.120 0.000 0.000 0.317 147 V C -0.009 175.983 176.094 -0.170 0.000 1.094 147 V CA -0.259 61.950 62.300 -0.153 0.000 1.000 147 V CB 1.930 33.752 31.823 -0.002 0.000 1.060 147 V HN 0.932 nan 8.190 nan 0.000 0.443 148 T N -1.702 112.746 114.554 -0.178 0.000 2.831 148 T HA 0.448 4.798 4.350 0.000 0.000 0.287 148 T C 0.768 175.505 174.700 0.062 0.000 1.070 148 T CA 0.193 62.165 62.100 -0.213 0.000 1.010 148 T CB 1.808 70.491 68.868 -0.307 0.000 1.264 148 T HN 0.987 nan 8.240 nan 0.000 0.532 149 E N 0.474 120.713 120.200 0.065 0.000 2.265 149 E HA -0.151 4.199 4.350 0.000 0.000 0.196 149 E C 1.537 178.183 176.600 0.076 0.000 0.996 149 E CA 1.980 58.475 56.400 0.158 0.000 0.832 149 E CB -0.873 28.900 29.700 0.121 0.000 0.756 149 E HN 0.845 nan 8.360 nan 0.000 0.491 150 T N -1.933 112.634 114.554 0.022 0.000 3.086 150 T HA 0.165 4.515 4.350 0.000 0.000 0.250 150 T C 0.667 175.358 174.700 -0.016 0.000 1.074 150 T CA -0.315 61.789 62.100 0.007 0.000 0.988 150 T CB -0.006 68.864 68.868 0.003 0.000 0.988 150 T HN -0.054 nan 8.240 nan 0.000 0.530 151 S N 2.718 118.401 115.700 -0.029 0.000 2.537 151 S HA 0.403 4.873 4.470 0.000 0.000 0.286 151 S C -0.061 174.516 174.600 -0.038 0.000 1.299 151 S CA -0.405 57.765 58.200 -0.050 0.000 1.067 151 S CB 0.213 63.378 63.200 -0.059 0.000 0.864 151 S HN 0.321 nan 8.310 nan 0.000 0.494 152 R N 2.457 122.922 120.500 -0.059 0.000 2.502 152 R HA 0.578 4.918 4.340 0.000 0.000 0.300 152 R C -1.095 175.129 176.300 -0.127 0.000 0.984 152 R CA -0.398 55.640 56.100 -0.102 0.000 0.882 152 R CB 1.074 31.292 30.300 -0.137 0.000 1.180 152 R HN 0.568 nan 8.270 nan 0.000 0.444 153 I N 1.291 121.794 120.570 -0.112 0.000 2.647 153 I HA 0.821 4.991 4.170 0.000 0.000 0.295 153 I C -0.246 175.855 176.117 -0.027 0.000 1.078 153 I CA -0.669 60.600 61.300 -0.052 0.000 1.048 153 I CB 2.310 40.310 38.000 -0.000 0.000 1.239 153 I HN 0.703 nan 8.210 nan 0.000 0.421 157 E N 0.877 121.175 120.200 0.163 0.000 2.147 157 E HA -0.160 4.190 4.350 0.000 0.000 0.199 157 E C 1.842 178.546 176.600 0.173 0.000 1.005 157 E CA 1.661 58.160 56.400 0.165 0.000 0.810 157 E CB -0.426 29.342 29.700 0.113 0.000 0.736 157 E HN 0.299 nan 8.360 nan 0.000 0.460 158 V N 0.852 120.867 119.914 0.168 0.000 2.490 158 V HA -0.254 3.866 4.120 0.000 0.000 0.250 158 V C 2.194 178.374 176.094 0.144 0.000 1.061 158 V CA 2.528 64.926 62.300 0.163 0.000 1.064 158 V CB -0.806 31.142 31.823 0.208 0.000 0.670 158 V HN 0.600 nan 8.190 nan 0.000 0.461 159 T N -0.613 114.053 114.554 0.187 0.000 2.962 159 T HA -0.095 4.255 4.350 0.000 0.000 0.270 159 T C 1.404 176.280 174.700 0.294 0.000 1.088 159 T CA 1.635 63.877 62.100 0.238 0.000 1.127 159 T CB -0.663 68.329 68.868 0.206 0.000 0.883 159 T HN 0.804 nan 8.240 nan 0.000 0.493 160 I N -2.976 117.738 120.570 0.240 0.000 3.974 160 I HA 0.669 4.839 4.170 0.000 0.000 0.334 160 I C 1.271 177.549 176.117 0.268 0.000 1.437 160 I CA -0.320 61.136 61.300 0.259 0.000 1.113 160 I CB -0.233 37.873 38.000 0.176 0.000 1.063 160 I HN 0.242 nan 8.210 nan 0.000 0.400 161 G N 1.605 110.488 108.800 0.138 0.000 2.160 161 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 161 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 161 G C -0.183 174.859 174.900 0.236 0.000 1.022 161 G CA 0.563 45.693 45.100 0.050 0.000 0.741 161 G HN 0.383 nan 8.290 nan 0.000 0.508 162 L N -0.712 120.671 121.223 0.268 0.000 2.719 162 L HA 0.980 5.320 4.340 0.000 0.000 0.182 162 L C 0.576 177.636 176.870 0.317 0.000 1.940 162 L CA 0.062 55.065 54.840 0.272 0.000 2.839 162 L CB 0.456 42.645 42.059 0.216 0.000 2.949 162 L HN 0.798 nan 8.230 nan 0.000 0.669 163 Y N -4.095 116.271 120.300 0.110 0.000 2.779 163 Y HA 0.504 5.054 4.550 0.000 0.000 0.340 163 Y C -2.807 173.171 175.900 0.130 0.000 1.252 163 Y CA -2.519 55.647 58.100 0.110 0.000 1.072 163 Y CB -0.134 38.381 38.460 0.091 0.000 1.343 163 Y HN 0.202 nan 8.280 nan 0.000 0.450 164 P HA 0.135 nan 4.420 nan 0.000 0.256 164 P C -0.652 176.541 177.300 -0.179 0.000 1.688 164 P CA 0.373 63.447 63.100 -0.044 0.000 1.162 164 P CB 0.133 31.868 31.700 0.058 0.000 1.870 165 D N 1.631 121.810 120.400 -0.367 0.000 2.358 165 D HA -0.006 4.634 4.640 0.000 0.000 0.287 165 D C 0.671 176.965 176.300 -0.011 0.000 1.181 165 D CA -0.156 53.688 54.000 -0.261 0.000 1.103 165 D CB -0.539 40.062 40.800 -0.332 0.000 1.168 165 D HN 0.109 nan 8.370 nan 0.000 0.552 166 V N -3.987 116.016 119.914 0.148 0.000 5.043 166 V HA -0.091 4.029 4.120 0.000 0.000 0.267 166 V C 1.015 177.335 176.094 0.377 0.000 0.597 166 V CA 1.883 64.407 62.300 0.372 0.000 0.703 166 V CB -2.573 29.532 31.823 0.470 0.000 0.558 166 V HN 1.670 nan 8.190 nan 0.000 1.038 167 G N -1.705 107.071 108.800 -0.040 0.000 2.176 167 G HA2 -0.047 3.913 3.960 0.000 0.000 0.232 167 G HA3 -0.047 3.913 3.960 0.000 0.000 0.232 167 G C 1.561 176.089 174.900 -0.620 0.000 0.986 167 G CA 0.767 45.636 45.100 -0.385 0.000 0.643 167 G HN 2.157 nan 8.290 nan 0.000 0.522 168 G N 0.792 109.035 108.800 -0.928 0.000 2.475 168 G HA2 -0.051 3.909 3.960 0.000 0.000 0.220 168 G HA3 -0.051 3.909 3.960 0.000 0.000 0.220 168 G C 1.860 176.343 174.900 -0.695 0.000 1.125 168 G CA 2.069 46.303 45.100 -1.445 0.000 0.755 168 G HN 0.922 nan 8.290 nan 0.000 0.565 169 S N -0.872 114.611 115.700 -0.361 0.000 2.440 169 S HA -0.143 4.327 4.470 0.000 0.000 0.240 169 S C 1.773 176.217 174.600 -0.259 0.000 1.014 169 S CA 1.347 59.397 58.200 -0.250 0.000 0.980 169 S CB -0.253 62.850 63.200 -0.161 0.000 0.775 169 S HN 0.653 nan 8.310 nan 0.000 0.499 170 Y N 0.940 121.002 120.300 -0.397 0.000 2.422 170 Y HA 0.119 4.669 4.550 0.000 0.000 0.291 170 Y C 1.816 177.621 175.900 -0.158 0.000 1.144 170 Y CA 0.654 58.591 58.100 -0.272 0.000 1.208 170 Y CB -0.297 37.992 38.460 -0.286 0.000 1.195 170 Y HN 0.292 nan 8.280 nan 0.000 0.535 171 F N -0.752 119.202 119.950 0.007 0.000 2.293 171 F HA 0.043 4.570 4.527 0.000 0.000 0.297 171 F C 1.534 177.287 175.800 -0.078 0.000 1.089 171 F CA 0.885 58.867 58.000 -0.030 0.000 1.377 171 F CB -1.264 37.771 39.000 0.058 0.000 1.051 171 F HN -0.022 nan 8.300 nan 0.000 0.511 172 L N 0.680 121.852 121.223 -0.085 0.000 2.056 172 L HA -0.154 4.186 4.340 0.000 0.000 0.207 172 L C 2.142 178.973 176.870 -0.066 0.000 1.078 172 L CA 1.288 56.112 54.840 -0.027 0.000 0.749 172 L CB -0.861 41.125 42.059 -0.122 0.000 0.901 172 L HN 0.168 nan 8.230 nan 0.000 0.433 173 N N 0.097 118.706 118.700 -0.151 0.000 2.381 173 N HA -0.059 4.681 4.740 0.000 0.000 0.182 173 N C 0.887 176.299 175.510 -0.163 0.000 1.025 173 N CA 0.704 53.652 53.050 -0.170 0.000 0.888 173 N CB -0.071 38.281 38.487 -0.225 0.000 0.965 173 N HN 0.331 nan 8.380 nan 0.000 0.438 177 G N 2.645 111.418 108.800 -0.045 0.000 2.672 177 G HA2 -0.263 3.697 3.960 0.000 0.000 0.324 177 G HA3 -0.263 3.697 3.960 0.000 0.000 0.324 177 G C -0.006 174.878 174.900 -0.028 0.000 1.286 177 G CA 0.567 45.648 45.100 -0.031 0.000 1.004 177 G HN 0.735 nan 8.290 nan 0.000 0.548 181 L N 1.080 122.351 121.223 0.081 0.000 2.012 181 L HA 0.231 4.571 4.340 0.000 0.000 0.210 181 L C 2.317 179.275 176.870 0.146 0.000 1.073 181 L CA 2.592 57.484 54.840 0.087 0.000 0.748 181 L CB -0.863 41.230 42.059 0.057 0.000 0.891 181 L HN 0.272 nan 8.230 nan 0.000 0.431 182 F N -0.631 119.347 119.950 0.046 0.000 2.171 182 F HA -0.197 4.330 4.527 0.000 0.000 0.300 182 F C 2.054 177.917 175.800 0.105 0.000 1.090 182 F CA 1.598 59.631 58.000 0.056 0.000 1.293 182 F CB -0.219 38.803 39.000 0.036 0.000 1.013 182 F HN 0.066 nan 8.300 nan 0.000 0.486 183 L N -0.276 121.038 121.223 0.151 0.000 2.093 183 L HA -0.095 4.245 4.340 0.000 0.000 0.208 183 L C 2.725 179.638 176.870 0.073 0.000 1.085 183 L CA 1.277 56.192 54.840 0.125 0.000 0.755 183 L CB -1.418 40.786 42.059 0.242 0.000 0.904 183 L HN 0.346 nan 8.230 nan 0.000 0.435 184 G N -0.314 108.537 108.800 0.085 0.000 2.408 184 G HA2 -0.101 3.859 3.960 0.000 0.000 0.215 184 G HA3 -0.101 3.859 3.960 0.000 0.000 0.215 184 G C 1.627 176.579 174.900 0.086 0.000 1.156 184 G CA 0.119 45.280 45.100 0.102 0.000 0.793 184 G HN 0.174 nan 8.290 nan 0.000 0.535 185 L N 0.980 122.218 121.223 0.025 0.000 2.056 185 L HA -0.015 4.325 4.340 0.000 0.000 0.207 185 L C 3.062 179.892 176.870 -0.066 0.000 1.078 185 L CA 1.772 56.602 54.840 -0.016 0.000 0.749 185 L CB -0.439 41.559 42.059 -0.102 0.000 0.901 185 L HN 0.432 nan 8.230 nan 0.000 0.433 186 T N -4.158 110.283 114.554 -0.188 0.000 3.022 186 T HA 0.353 4.703 4.350 0.000 0.000 0.250 186 T C 1.163 175.830 174.700 -0.054 0.000 1.060 186 T CA 0.330 62.301 62.100 -0.214 0.000 1.013 186 T CB 0.470 68.994 68.868 -0.574 0.000 0.982 186 T HN 0.289 nan 8.240 nan 0.000 0.508 187 A N 0.540 123.373 122.820 0.022 0.000 2.799 187 A HA -0.241 4.079 4.320 0.000 0.000 0.287 187 A C 0.284 177.970 177.584 0.170 0.000 1.484 187 A CA 0.717 52.827 52.037 0.123 0.000 0.813 187 A CB -3.014 16.070 19.000 0.140 0.000 1.009 187 A HN 0.980 nan 8.150 nan 0.000 0.545 188 Y N 1.207 121.516 120.300 0.017 0.000 2.895 188 Y HA 0.150 4.700 4.550 0.000 0.000 0.334 188 Y C 1.048 177.117 175.900 0.281 0.000 1.261 188 Y CA 1.585 59.761 58.100 0.127 0.000 1.560 188 Y CB 0.185 38.744 38.460 0.165 0.000 1.253 188 Y HN 0.558 nan 8.280 nan 0.000 0.582 192 A N -0.067 122.759 122.820 0.010 0.000 1.948 192 A HA 0.101 4.421 4.320 0.000 0.000 0.220 192 A C 2.119 179.673 177.584 -0.050 0.000 1.177 192 A CA 3.123 55.170 52.037 0.017 0.000 0.636 192 A CB -1.429 17.645 19.000 0.123 0.000 0.815 192 A HN 1.089 nan 8.150 nan 0.000 0.449 193 A N -0.206 122.556 122.820 -0.097 0.000 1.898 193 A HA -0.156 4.164 4.320 0.000 0.000 0.216 193 A C 1.811 179.390 177.584 -0.008 0.000 1.181 193 A CA 1.762 53.736 52.037 -0.105 0.000 0.620 193 A CB -0.523 18.398 19.000 -0.133 0.000 0.819 193 A HN 0.461 nan 8.150 nan 0.000 0.442 194 D N 0.137 120.555 120.400 0.029 0.000 2.117 194 D HA -0.059 4.581 4.640 0.000 0.000 0.197 194 D C 2.231 178.617 176.300 0.144 0.000 0.987 194 D CA 1.526 55.596 54.000 0.118 0.000 0.829 194 D CB -0.391 40.526 40.800 0.196 0.000 0.961 194 D HN 0.417 nan 8.370 nan 0.000 0.460 195 A N 0.383 123.254 122.820 0.085 0.000 1.898 195 A HA -0.162 4.158 4.320 0.000 0.000 0.216 195 A C 2.571 180.172 177.584 0.029 0.000 1.181 195 A CA 1.178 53.248 52.037 0.055 0.000 0.620 195 A CB -0.877 18.138 19.000 0.025 0.000 0.819 195 A HN 0.328 nan 8.150 nan 0.000 0.442 196 C N -2.204 117.113 119.300 0.028 0.000 2.436 196 C HA -0.107 4.353 4.460 0.000 0.000 0.277 196 C C 2.466 177.472 174.990 0.026 0.000 1.241 196 C CA 1.049 60.072 59.018 0.008 0.000 1.721 196 C CB -1.566 26.173 27.740 -0.001 0.000 2.043 196 C HN 0.735 nan 8.230 nan 0.000 0.472 197 Y N 2.488 122.758 120.300 -0.049 0.000 2.069 197 Y HA -0.242 4.308 4.550 0.000 0.000 0.278 197 Y C 2.352 178.232 175.900 -0.033 0.000 1.175 197 Y CA 2.419 60.490 58.100 -0.047 0.000 1.134 197 Y CB -0.564 37.862 38.460 -0.056 0.000 0.965 197 Y HN 0.268 nan 8.280 nan 0.000 0.498 198 V N -1.851 117.961 119.914 -0.169 0.000 3.573 198 V HA 0.370 4.491 4.120 0.000 0.000 0.270 198 V C 1.546 177.549 176.094 -0.152 0.000 1.221 198 V CA 0.905 63.061 62.300 -0.241 0.000 1.163 198 V CB -0.613 31.190 31.823 -0.033 0.000 0.847 198 V HN 0.816 nan 8.190 nan 0.000 0.468 199 G N 0.513 109.242 108.800 -0.118 0.000 2.141 199 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 199 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 199 G C 0.406 175.259 174.900 -0.078 0.000 0.982 199 G CA 0.451 45.494 45.100 -0.094 0.000 0.662 199 G HN 0.532 nan 8.290 nan 0.000 0.527 200 L N -0.224 120.956 121.223 -0.072 0.000 2.509 200 L HA 0.542 4.882 4.340 0.000 0.000 0.222 200 L C 1.468 178.290 176.870 -0.081 0.000 1.123 200 L CA 0.966 55.746 54.840 -0.101 0.000 0.856 200 L CB 0.097 42.103 42.059 -0.088 0.000 0.985 200 L HN 0.565 nan 8.230 nan 0.000 0.456 201 A N -1.189 121.595 122.820 -0.060 0.000 2.414 201 A HA 0.417 4.737 4.320 0.000 0.000 0.306 201 A C -0.366 177.171 177.584 -0.079 0.000 1.054 201 A CA -0.605 51.401 52.037 -0.051 0.000 0.724 201 A CB 1.145 20.136 19.000 -0.017 0.000 1.267 201 A HN 0.003 nan 8.150 nan 0.000 0.418 202 D N -0.036 120.299 120.400 -0.108 0.000 2.380 202 D HA 0.111 4.751 4.640 0.000 0.000 0.212 202 D C -0.282 175.750 176.300 -0.446 0.000 1.021 202 D CA 1.128 54.957 54.000 -0.286 0.000 0.884 202 D CB 0.290 40.892 40.800 -0.330 0.000 1.001 202 D HN 0.614 nan 8.370 nan 0.000 0.506 203 H N -1.028 118.073 119.070 0.052 0.000 2.930 203 H HA 0.219 4.775 4.556 0.000 0.000 0.371 203 H C -1.571 173.836 175.328 0.133 0.000 1.169 203 H CA -0.594 55.507 56.048 0.088 0.000 1.157 203 H CB 1.921 31.733 29.762 0.084 0.000 1.789 203 H HN -0.063 nan 8.280 nan 0.000 0.547 204 Y N 2.859 123.240 120.300 0.136 0.000 2.331 204 Y HA 0.473 5.023 4.550 0.000 0.000 0.334 204 Y C -1.385 174.561 175.900 0.078 0.000 0.960 204 Y CA -0.415 57.723 58.100 0.064 0.000 1.130 204 Y CB 0.556 39.037 38.460 0.034 0.000 1.164 204 Y HN 0.464 nan 8.280 nan 0.000 0.458 205 L N 3.800 124.729 121.223 -0.491 0.000 2.343 205 L HA 0.592 4.932 4.340 0.000 0.000 0.264 205 L C -0.706 175.772 176.870 -0.652 0.000 1.050 205 L CA -1.496 53.103 54.840 -0.401 0.000 0.956 205 L CB 1.447 43.513 42.059 0.012 0.000 1.576 205 L HN 0.538 nan 8.230 nan 0.000 0.521 206 N N -0.515 118.034 118.700 -0.251 0.000 2.362 206 N HA 0.341 5.081 4.740 0.000 0.000 0.299 206 N C 0.246 175.798 175.510 0.070 0.000 1.170 206 N CA -0.646 52.318 53.050 -0.144 0.000 0.825 206 N CB 2.112 40.560 38.487 -0.064 0.000 1.299 206 N HN 0.400 nan 8.380 nan 0.000 0.502 207 R N 0.415 120.965 120.500 0.084 0.000 2.083 207 R HA -0.082 4.258 4.340 0.000 0.000 0.237 207 R C -0.216 176.246 176.300 0.271 0.000 1.137 207 R CA 1.566 57.813 56.100 0.245 0.000 0.951 207 R CB 0.039 30.425 30.300 0.143 0.000 0.851 207 R HN 0.561 nan 8.270 nan 0.000 0.434 208 D N 0.430 120.915 120.400 0.142 0.000 2.323 208 D HA -0.043 4.597 4.640 0.000 0.000 0.239 208 D C -0.034 176.312 176.300 0.076 0.000 1.129 208 D CA 0.381 54.440 54.000 0.097 0.000 0.865 208 D CB 0.254 41.091 40.800 0.062 0.000 0.913 208 D HN 0.299 nan 8.370 nan 0.000 0.517 209 D N 0.360 120.829 120.400 0.115 0.000 2.349 209 D HA -0.034 4.606 4.640 0.000 0.000 0.214 209 D C 1.848 178.142 176.300 -0.011 0.000 1.063 209 D CA 0.010 54.050 54.000 0.066 0.000 0.847 209 D CB 0.463 41.312 40.800 0.083 0.000 0.933 209 D HN 0.195 nan 8.370 nan 0.000 0.513 210 K N 1.425 121.783 120.400 -0.069 0.000 2.020 210 K HA -0.229 4.091 4.320 0.000 0.000 0.212 210 K C 1.842 178.370 176.600 -0.121 0.000 1.050 210 K CA 1.337 57.381 56.287 -0.405 0.000 0.929 210 K CB 0.111 32.338 32.500 -0.456 0.000 0.714 210 K HN 0.036 nan 8.250 nan 0.000 0.443 211 E N 0.553 120.712 120.200 -0.068 0.000 2.049 211 E HA -0.182 4.168 4.350 0.000 0.000 0.198 211 E C 0.731 177.340 176.600 0.014 0.000 1.007 211 E CA 0.974 57.358 56.400 -0.027 0.000 0.809 211 E CB -0.098 29.577 29.700 -0.041 0.000 0.749 211 E HN 0.225 nan 8.360 nan 0.000 0.450 215 D N 1.982 122.439 120.400 0.095 0.000 2.127 215 D HA -0.092 4.548 4.640 0.000 0.000 0.190 215 D C 1.533 177.836 176.300 0.005 0.000 1.000 215 D CA 1.646 55.668 54.000 0.036 0.000 0.839 215 D CB -0.794 40.011 40.800 0.008 0.000 0.955 215 D HN 0.279 nan 8.370 nan 0.000 0.446 219 T N -1.461 113.108 114.554 0.025 0.000 3.054 219 T HA 0.463 4.813 4.350 0.000 0.000 0.255 219 T C 0.456 175.087 174.700 -0.115 0.000 1.035 219 T CA 0.076 62.161 62.100 -0.025 0.000 0.941 219 T CB -0.238 68.609 68.868 -0.035 0.000 1.026 219 T HN 0.432 nan 8.240 nan 0.000 0.533 220 L N 2.972 124.059 121.223 -0.228 0.000 2.485 220 L HA 0.311 4.651 4.340 0.000 0.000 0.275 220 L C 0.294 176.861 176.870 -0.505 0.000 1.207 220 L CA 0.139 54.654 54.840 -0.542 0.000 0.855 220 L CB 0.385 41.777 42.059 -1.111 0.000 1.114 220 L HN 0.109 nan 8.230 nan 0.000 0.485 221 D N 4.486 124.650 120.400 -0.395 0.000 2.600 221 D HA 0.020 4.660 4.640 0.000 0.000 0.226 221 D C -0.687 175.494 176.300 -0.197 0.000 1.119 221 D CA -0.102 53.767 54.000 -0.218 0.000 1.051 221 D CB -0.533 40.179 40.800 -0.145 0.000 1.106 221 D HN 0.329 nan 8.370 nan 0.000 0.491 222 W N 1.801 123.071 121.300 -0.051 0.000 2.193 222 W HA 0.126 4.786 4.660 0.000 0.000 0.338 222 W C 1.362 177.859 176.519 -0.037 0.000 1.310 222 W CA -0.517 56.796 57.345 -0.054 0.000 1.243 222 W CB 0.535 29.954 29.460 -0.069 0.000 1.165 222 W HN 0.169 nan 8.180 nan 0.000 0.566 223 S N 0.386 116.219 115.700 0.222 0.000 2.806 223 S HA 0.336 4.807 4.470 0.000 0.000 0.315 223 S C 0.221 174.886 174.600 0.109 0.000 1.127 223 S CA -0.849 57.423 58.200 0.121 0.000 0.918 223 S CB 1.686 64.934 63.200 0.081 0.000 1.240 223 S HN 0.480 nan 8.310 nan 0.000 0.552 224 D N 1.002 121.443 120.400 0.068 0.000 2.340 224 D HA 0.155 4.795 4.640 0.000 0.000 0.220 224 D C 0.251 176.582 176.300 0.053 0.000 1.039 224 D CA 0.507 54.536 54.000 0.049 0.000 0.866 224 D CB 0.325 41.144 40.800 0.031 0.000 0.913 224 D HN 0.418 nan 8.370 nan 0.000 0.523 225 S N 0.836 116.578 115.700 0.070 0.000 2.429 225 S HA 0.280 4.750 4.470 0.000 0.000 0.302 225 S C -1.795 172.875 174.600 0.116 0.000 1.115 225 S CA -1.647 56.598 58.200 0.075 0.000 1.095 225 S CB 1.894 65.134 63.200 0.065 0.000 0.987 225 S HN -0.280 nan 8.310 nan 0.000 0.474 226 P HA -0.109 nan 4.420 nan 0.000 0.215 226 P C 1.384 178.905 177.300 0.367 0.000 1.157 226 P CA 1.764 64.992 63.100 0.214 0.000 0.874 226 P CB 0.060 31.867 31.700 0.179 0.000 0.790 227 A N -0.900 122.053 122.820 0.221 0.000 1.898 227 A HA -0.167 4.153 4.320 0.000 0.000 0.216 227 A C 2.142 179.835 177.584 0.181 0.000 1.181 227 A CA 1.422 53.557 52.037 0.163 0.000 0.620 227 A CB -1.657 17.369 19.000 0.043 0.000 0.819 227 A HN 0.157 nan 8.150 nan 0.000 0.442 228 L N 0.461 121.763 121.223 0.131 0.000 2.046 228 L HA -0.163 4.177 4.340 0.000 0.000 0.208 228 L C 1.757 178.694 176.870 0.111 0.000 1.077 228 L CA 2.214 57.113 54.840 0.098 0.000 0.747 228 L CB -0.765 41.333 42.059 0.065 0.000 0.896 228 L HN 0.325 nan 8.230 nan 0.000 0.432 229 N N -1.109 117.685 118.700 0.158 0.000 2.188 229 N HA -0.173 4.567 4.740 0.000 0.000 0.184 229 N C 1.840 177.431 175.510 0.136 0.000 1.018 229 N CA 1.287 54.436 53.050 0.165 0.000 0.858 229 N CB -0.477 38.193 38.487 0.306 0.000 0.989 229 N HN 0.538 nan 8.380 nan 0.000 0.426 230 H N 0.983 120.155 119.070 0.170 0.000 2.289 230 H HA -0.147 4.409 4.556 0.000 0.000 0.296 230 H C 1.987 177.454 175.328 0.231 0.000 1.091 230 H CA 1.586 57.791 56.048 0.261 0.000 1.274 230 H CB -0.005 29.891 29.762 0.223 0.000 1.364 230 H HN 0.394 nan 8.280 nan 0.000 0.490 231 Q N 1.134 121.085 119.800 0.252 0.000 2.050 231 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 231 Q C 2.347 178.383 176.000 0.060 0.000 0.980 231 Q CA 1.210 57.097 55.803 0.140 0.000 0.840 231 Q CB 0.042 28.832 28.738 0.085 0.000 0.898 231 Q HN 0.392 nan 8.270 nan 0.000 0.424 232 R N -0.118 120.375 120.500 -0.013 0.000 2.115 232 R HA -0.132 4.208 4.340 0.000 0.000 0.230 232 R C 2.343 178.521 176.300 -0.203 0.000 1.111 232 R CA 0.994 57.012 56.100 -0.137 0.000 0.976 232 R CB -0.214 29.949 30.300 -0.228 0.000 0.870 232 R HN 0.223 nan 8.270 nan 0.000 0.445 233 L N 1.140 122.256 121.223 -0.179 0.000 2.044 233 L HA -0.119 4.221 4.340 0.000 0.000 0.205 233 L C 1.333 178.161 176.870 -0.071 0.000 1.075 233 L CA 1.905 56.604 54.840 -0.236 0.000 0.747 233 L CB -0.479 41.356 42.059 -0.374 0.000 0.903 233 L HN 0.034 nan 8.230 nan 0.000 0.435 234 D N -0.560 119.939 120.400 0.164 0.000 2.092 234 D HA -0.121 4.519 4.640 0.000 0.000 0.193 234 D C 1.053 177.365 176.300 0.020 0.000 0.994 234 D CA 1.253 55.356 54.000 0.173 0.000 0.828 234 D CB -0.386 40.590 40.800 0.293 0.000 0.963 234 D HN 0.345 nan 8.370 nan 0.000 0.450 238 N N 2.056 120.684 118.700 -0.121 0.000 2.060 238 N HA -0.213 4.527 4.740 0.000 0.000 0.195 238 N C 1.487 177.005 175.510 0.013 0.000 1.028 238 N CA 2.238 55.303 53.050 0.024 0.000 0.861 238 N CB -0.131 38.395 38.487 0.064 0.000 1.029 238 N HN 0.508 nan 8.380 nan 0.000 0.428 239 E N 0.230 120.418 120.200 -0.020 0.000 2.072 239 E HA -0.011 4.339 4.350 0.000 0.000 0.190 239 E C 2.089 178.683 176.600 -0.011 0.000 0.982 239 E CA 0.422 56.813 56.400 -0.014 0.000 0.803 239 E CB -0.109 29.573 29.700 -0.031 0.000 0.755 239 E HN 0.278 nan 8.360 nan 0.000 0.453 240 L N 0.657 121.863 121.223 -0.028 0.000 2.131 240 L HA -0.172 4.168 4.340 0.000 0.000 0.210 240 L C 2.579 179.451 176.870 0.003 0.000 1.092 240 L CA 0.732 55.560 54.840 -0.020 0.000 0.759 240 L CB -0.310 41.727 42.059 -0.036 0.000 0.903 240 L HN 0.156 nan 8.230 nan 0.000 0.435 241 S N 0.186 115.897 115.700 0.019 0.000 2.402 241 S HA -0.123 4.347 4.470 0.000 0.000 0.229 241 S C 1.654 176.301 174.600 0.078 0.000 1.021 241 S CA 1.134 59.371 58.200 0.062 0.000 0.974 241 S CB -0.199 63.072 63.200 0.117 0.000 0.800 241 S HN 0.500 nan 8.310 nan 0.000 0.484 242 N N 1.231 119.966 118.700 0.058 0.000 2.453 242 N HA -0.028 4.712 4.740 0.000 0.000 0.183 242 N C 0.928 176.467 175.510 0.048 0.000 1.041 242 N CA 0.616 53.699 53.050 0.055 0.000 0.900 242 N CB -0.179 38.331 38.487 0.038 0.000 0.961 242 N HN 0.576 nan 8.380 nan 0.000 0.443 243 Q N 0.687 120.509 119.800 0.037 0.000 2.220 243 Q HA 0.126 4.466 4.340 0.000 0.000 0.205 243 Q C 0.356 176.375 176.000 0.031 0.000 0.865 243 Q CA -0.127 55.693 55.803 0.028 0.000 0.960 243 Q CB 0.231 28.977 28.738 0.014 0.000 1.097 243 Q HN 0.225 nan 8.270 nan 0.000 0.493 244 V N -0.652 119.288 119.914 0.044 0.000 2.585 244 V HA 0.040 4.160 4.120 0.000 0.000 0.296 244 V C 0.737 176.866 176.094 0.059 0.000 1.035 244 V CA -0.081 62.243 62.300 0.040 0.000 1.084 244 V CB 0.740 32.596 31.823 0.056 0.000 0.953 244 V HN -0.045 nan 8.190 nan 0.000 0.483 245 D N 3.312 123.740 120.400 0.046 0.000 2.194 245 D HA 0.115 4.755 4.640 0.000 0.000 0.204 245 D C 0.566 176.906 176.300 0.067 0.000 0.964 245 D CA 1.419 55.448 54.000 0.048 0.000 0.846 245 D CB 0.114 40.936 40.800 0.036 0.000 0.962 245 D HN 0.664 nan 8.370 nan 0.000 0.490 246 I N 2.369 122.991 120.570 0.088 0.000 2.355 246 I HA 0.216 4.387 4.170 0.000 0.000 0.288 246 I C -2.342 173.908 176.117 0.223 0.000 0.999 246 I CA -2.205 59.168 61.300 0.122 0.000 1.163 246 I CB 2.030 40.097 38.000 0.112 0.000 1.316 246 I HN -0.290 nan 8.210 nan 0.000 0.454 247 P HA 0.105 nan 4.420 nan 0.000 0.272 247 P C 0.044 177.362 177.300 0.030 0.000 1.223 247 P CA -0.522 62.664 63.100 0.144 0.000 0.784 247 P CB 0.597 32.323 31.700 0.044 0.000 0.923 248 K N 1.238 121.415 120.400 -0.371 0.000 2.288 248 K HA 0.115 4.435 4.320 0.000 0.000 0.201 248 K C 1.206 177.637 176.600 -0.282 0.000 1.048 248 K CA 0.588 56.468 56.287 -0.679 0.000 0.956 248 K CB -0.849 30.835 32.500 -1.360 0.000 0.746 248 K HN 0.566 nan 8.250 nan 0.000 0.461 249 G N 1.551 110.242 108.800 -0.181 0.000 2.552 249 G HA2 -0.257 3.704 3.960 0.000 0.000 0.265 249 G HA3 -0.257 3.704 3.960 0.000 0.000 0.265 249 G C -1.219 173.603 174.900 -0.130 0.000 1.234 249 G CA 0.246 45.276 45.100 -0.116 0.000 0.944 249 G HN 0.428 nan 8.290 nan 0.000 0.568 250 D N 0.113 120.446 120.400 -0.110 0.000 2.181 250 D HA 0.546 5.186 4.640 0.000 0.000 0.248 250 D C 0.001 176.213 176.300 -0.147 0.000 1.020 250 D CA 0.191 54.116 54.000 -0.125 0.000 0.891 250 D CB 1.647 42.381 40.800 -0.111 0.000 1.187 250 D HN 0.477 nan 8.370 nan 0.000 0.443 251 S N 0.897 116.484 115.700 -0.189 0.000 2.430 251 S HA 0.162 4.632 4.470 0.000 0.000 0.289 251 S C 1.373 175.789 174.600 -0.306 0.000 1.143 251 S CA -0.741 57.324 58.200 -0.225 0.000 1.067 251 S CB 0.541 63.584 63.200 -0.261 0.000 0.964 251 S HN 0.248 nan 8.310 nan 0.000 0.485 252 V N 6.896 126.625 119.914 -0.307 0.000 2.282 252 V HA -0.227 3.893 4.120 0.000 0.000 0.249 252 V C 2.227 177.976 176.094 -0.575 0.000 1.057 252 V CA 2.226 64.234 62.300 -0.487 0.000 1.032 252 V CB -0.771 30.638 31.823 -0.691 0.000 0.645 252 V HN 0.863 nan 8.190 nan 0.000 0.447 253 L N 0.043 120.955 121.223 -0.518 0.000 2.012 253 L HA -0.192 4.148 4.340 0.000 0.000 0.210 253 L C 2.733 179.320 176.870 -0.471 0.000 1.073 253 L CA 1.820 56.384 54.840 -0.459 0.000 0.748 253 L CB -0.949 40.983 42.059 -0.211 0.000 0.891 253 L HN 0.351 nan 8.230 nan 0.000 0.431 254 A N -0.221 122.110 122.820 -0.815 0.000 1.940 254 A HA -0.226 4.094 4.320 0.000 0.000 0.219 254 A C 2.153 179.411 177.584 -0.543 0.000 1.176 254 A CA 1.790 53.075 52.037 -1.254 0.000 0.631 254 A CB -0.469 17.617 19.000 -1.523 0.000 0.814 254 A HN 0.488 nan 8.150 nan 0.000 0.446 255 E N -0.322 119.639 120.200 -0.399 0.000 2.482 255 E HA 0.021 4.371 4.350 0.000 0.000 0.196 255 E C 0.867 177.367 176.600 -0.167 0.000 1.047 255 E CA 0.684 56.942 56.400 -0.237 0.000 0.869 255 E CB 0.104 29.690 29.700 -0.190 0.000 0.836 255 E HN 0.537 nan 8.360 nan 0.000 0.520 256 S N 0.103 115.681 115.700 -0.203 0.000 2.629 256 S HA 0.008 4.478 4.470 0.000 0.000 0.236 256 S C 1.240 175.767 174.600 -0.122 0.000 1.010 256 S CA -0.337 57.797 58.200 -0.111 0.000 0.981 256 S CB 0.461 63.628 63.200 -0.055 0.000 0.919 256 S HN 0.084 nan 8.310 nan 0.000 0.514 257 Q N 2.586 122.309 119.800 -0.129 0.000 2.082 257 Q HA -0.170 4.170 4.340 0.000 0.000 0.211 257 Q C 0.585 176.551 176.000 -0.056 0.000 1.002 257 Q CA 1.727 57.491 55.803 -0.064 0.000 0.868 257 Q CB -0.243 28.503 28.738 0.014 0.000 0.931 257 Q HN 0.622 nan 8.270 nan 0.000 0.414 261 D N 2.312 122.673 120.400 -0.065 0.000 2.123 261 D HA -0.125 4.516 4.640 0.000 0.000 0.196 261 D C 2.029 178.318 176.300 -0.018 0.000 0.992 261 D CA 1.479 55.461 54.000 -0.029 0.000 0.833 261 D CB -0.097 40.688 40.800 -0.024 0.000 0.954 261 D HN 0.334 nan 8.370 nan 0.000 0.455 262 R N 0.123 120.608 120.500 -0.026 0.000 2.082 262 R HA -0.040 4.300 4.340 0.000 0.000 0.234 262 R C 1.358 177.651 176.300 -0.012 0.000 1.136 262 R CA 0.485 56.574 56.100 -0.019 0.000 0.935 262 R CB -0.579 29.706 30.300 -0.025 0.000 0.842 262 R HN 0.184 nan 8.270 nan 0.000 0.430 266 G N -0.001 108.840 108.800 0.068 0.000 2.598 266 G HA2 0.296 4.256 3.960 0.000 0.000 0.244 266 G HA3 0.296 4.256 3.960 0.000 0.000 0.244 266 G C 0.632 175.604 174.900 0.119 0.000 1.302 266 G CA 0.507 45.647 45.100 0.066 0.000 0.903 266 G HN 2.587 nan 8.290 nan 0.000 0.575 267 S N -1.038 114.679 115.700 0.027 0.000 2.661 267 S HA 0.545 5.015 4.470 0.000 0.000 0.265 267 S C 1.517 175.926 174.600 -0.319 0.000 1.225 267 S CA 0.397 58.542 58.200 -0.092 0.000 0.986 267 S CB 1.436 64.572 63.200 -0.107 0.000 1.008 267 S HN 1.884 nan 8.310 nan 0.000 0.565 268 L N 0.782 121.521 121.223 -0.807 0.000 2.141 268 L HA 0.054 4.394 4.340 0.000 0.000 0.209 268 L C 2.473 179.142 176.870 -0.334 0.000 1.094 268 L CA 2.062 56.468 54.840 -0.724 0.000 0.763 268 L CB -1.645 39.872 42.059 -0.903 0.000 0.908 268 L HN 0.955 nan 8.230 nan 0.000 0.437 269 T N -0.263 114.139 114.554 -0.253 0.000 2.746 269 T HA -0.163 4.187 4.350 0.000 0.000 0.267 269 T C 1.414 176.054 174.700 -0.101 0.000 1.039 269 T CA 1.636 63.657 62.100 -0.132 0.000 1.142 269 T CB -0.235 68.582 68.868 -0.084 0.000 0.866 269 T HN 0.446 nan 8.240 nan 0.000 0.444 270 D N 1.012 121.355 120.400 -0.094 0.000 2.092 270 D HA -0.049 4.591 4.640 0.000 0.000 0.193 270 D C 2.126 178.386 176.300 -0.067 0.000 0.994 270 D CA 0.952 54.917 54.000 -0.059 0.000 0.828 270 D CB -0.467 40.312 40.800 -0.035 0.000 0.963 270 D HN 0.383 nan 8.370 nan 0.000 0.450 271 I N 0.749 121.271 120.570 -0.080 0.000 2.163 271 I HA -0.246 3.924 4.170 0.000 0.000 0.243 271 I C 2.528 178.565 176.117 -0.133 0.000 1.085 271 I CA 0.779 62.031 61.300 -0.080 0.000 1.347 271 I CB -0.300 37.662 38.000 -0.063 0.000 1.044 271 I HN -0.108 nan 8.210 nan 0.000 0.408 272 V N 0.521 120.328 119.914 -0.179 0.000 2.407 272 V HA -0.257 3.863 4.120 0.000 0.000 0.248 272 V C 2.482 178.496 176.094 -0.133 0.000 1.055 272 V CA 2.407 64.570 62.300 -0.229 0.000 1.049 272 V CB -0.812 30.889 31.823 -0.204 0.000 0.662 272 V HN 0.490 nan 8.190 nan 0.000 0.455 273 T N -1.033 113.471 114.554 -0.083 0.000 2.737 273 T HA -0.088 4.262 4.350 0.000 0.000 0.265 273 T C 1.299 175.968 174.700 -0.052 0.000 1.038 273 T CA 0.708 62.778 62.100 -0.051 0.000 1.144 273 T CB -0.091 68.757 68.868 -0.034 0.000 0.866 273 T HN 0.339 nan 8.240 nan 0.000 0.434 277 T N 2.777 117.311 114.554 -0.034 0.000 3.035 277 T HA 0.375 4.725 4.350 0.000 0.000 0.259 277 T C 0.571 175.253 174.700 -0.030 0.000 1.078 277 T CA 0.846 62.930 62.100 -0.027 0.000 1.132 277 T CB -0.394 68.458 68.868 -0.026 0.000 0.900 277 T HN 0.623 nan 8.240 nan 0.000 0.480 278 L N 1.528 122.727 121.223 -0.039 0.000 2.417 278 L HA 0.593 4.933 4.340 0.000 0.000 0.268 278 L C -0.360 176.482 176.870 -0.048 0.000 1.158 278 L CA -0.292 54.520 54.840 -0.046 0.000 0.819 278 L CB 0.913 42.938 42.059 -0.056 0.000 1.112 278 L HN -0.163 nan 8.230 nan 0.000 0.458 279 S N 1.554 117.224 115.700 -0.050 0.000 2.600 279 S HA 0.876 5.346 4.470 0.000 0.000 0.300 279 S C -0.231 174.327 174.600 -0.070 0.000 1.087 279 S CA -0.592 57.576 58.200 -0.053 0.000 0.965 279 S CB 1.760 64.937 63.200 -0.038 0.000 1.089 279 S HN 1.028 nan 8.310 nan 0.000 0.496 280 T N -0.126 114.379 114.554 -0.082 0.000 2.907 280 T HA 0.310 4.660 4.350 0.000 0.000 0.344 280 T C -1.458 173.182 174.700 -0.100 0.000 1.675 280 T CA -0.506 61.531 62.100 -0.105 0.000 1.076 280 T CB 1.294 70.060 68.868 -0.169 0.000 1.483 280 T HN 0.450 nan 8.240 nan 0.000 0.487 281 D N 1.281 121.630 120.400 -0.086 0.000 2.349 281 D HA 0.152 4.792 4.640 0.000 0.000 0.214 281 D C 0.160 176.415 176.300 -0.074 0.000 1.063 281 D CA 0.158 54.122 54.000 -0.061 0.000 0.847 281 D CB 0.480 41.262 40.800 -0.031 0.000 0.933 281 D HN 0.453 nan 8.370 nan 0.000 0.513 282 E N 1.051 121.157 120.200 -0.155 0.000 2.029 282 E HA 0.200 4.550 4.350 0.000 0.000 0.276 282 E C 0.963 177.395 176.600 -0.279 0.000 1.163 282 E CA -0.205 56.047 56.400 -0.246 0.000 0.909 282 E CB 1.354 30.723 29.700 -0.551 0.000 1.046 282 E HN 0.055 nan 8.360 nan 0.000 0.406 283 A N 6.053 128.830 122.820 -0.071 0.000 1.892 283 A HA -0.199 4.121 4.320 0.000 0.000 0.218 283 A C 1.921 179.519 177.584 0.024 0.000 1.188 283 A CA 1.622 53.657 52.037 -0.004 0.000 0.631 283 A CB -0.943 18.102 19.000 0.076 0.000 0.822 283 A HN 0.891 nan 8.150 nan 0.000 0.447 284 W N -0.589 120.776 121.300 0.109 0.000 2.342 284 W HA -0.106 4.554 4.660 0.000 0.000 0.297 284 W C 1.469 178.122 176.519 0.224 0.000 1.213 284 W CA 1.341 58.798 57.345 0.187 0.000 1.251 284 W CB -1.045 28.586 29.460 0.285 0.000 1.136 284 W HN 0.329 nan 8.180 nan 0.000 0.526 285 L N 2.821 123.634 121.223 -0.683 0.000 2.249 285 L HA -0.004 4.336 4.340 0.000 0.000 0.207 285 L C 2.728 179.442 176.870 -0.260 0.000 1.090 285 L CA 2.521 56.914 54.840 -0.745 0.000 0.802 285 L CB -0.853 40.359 42.059 -1.412 0.000 0.947 285 L HN 0.038 nan 8.230 nan 0.000 0.453 286 S N -1.329 114.240 115.700 -0.219 0.000 2.436 286 S HA -0.164 4.306 4.470 0.000 0.000 0.228 286 S C 2.046 176.628 174.600 -0.030 0.000 1.014 286 S CA 0.936 59.074 58.200 -0.103 0.000 0.950 286 S CB -0.443 62.700 63.200 -0.095 0.000 0.784 286 S HN 0.484 nan 8.310 nan 0.000 0.504 287 K N 1.734 122.137 120.400 0.005 0.000 2.103 287 K HA 0.155 4.475 4.320 0.000 0.000 0.204 287 K C 2.254 178.879 176.600 0.043 0.000 1.052 287 K CA 0.901 57.205 56.287 0.028 0.000 0.945 287 K CB -0.577 31.942 32.500 0.032 0.000 0.722 287 K HN 0.395 nan 8.250 nan 0.000 0.443 288 A N 0.897 123.773 122.820 0.094 0.000 1.865 288 A HA -0.222 4.098 4.320 0.000 0.000 0.217 288 A C 2.419 180.002 177.584 -0.001 0.000 1.191 288 A CA 1.829 53.912 52.037 0.078 0.000 0.623 288 A CB -1.265 17.865 19.000 0.217 0.000 0.826 288 A HN 0.551 nan 8.150 nan 0.000 0.444 289 C N -1.115 118.188 119.300 0.005 0.000 2.367 289 C HA -0.115 4.345 4.460 0.000 0.000 0.276 289 C C 3.351 178.333 174.990 -0.014 0.000 1.195 289 C CA 1.294 60.297 59.018 -0.026 0.000 1.756 289 C CB -1.483 26.238 27.740 -0.033 0.000 2.046 289 C HN 0.718 nan 8.230 nan 0.000 0.453 290 A N -0.660 122.165 122.820 0.009 0.000 1.978 290 A HA -0.067 4.253 4.320 0.000 0.000 0.220 290 A C 1.426 179.052 177.584 0.070 0.000 1.170 290 A CA 2.003 54.063 52.037 0.038 0.000 0.636 290 A CB -0.876 18.143 19.000 0.032 0.000 0.810 290 A HN 0.653 nan 8.150 nan 0.000 0.448 294 A N 0.643 123.698 122.820 0.392 0.000 2.195 294 A HA 0.503 4.823 4.320 0.000 0.000 0.210 294 A C 1.228 179.173 177.584 0.602 0.000 1.165 294 A CA 0.868 53.153 52.037 0.413 0.000 0.806 294 A CB -0.273 18.883 19.000 0.260 0.000 0.847 294 A HN 0.277 nan 8.150 nan 0.000 0.482 295 G N -0.546 108.562 108.800 0.514 0.000 2.588 295 G HA2 0.362 4.322 3.960 0.000 0.000 0.281 295 G HA3 0.362 4.322 3.960 0.000 0.000 0.281 295 G C 0.226 174.788 174.900 -0.564 0.000 1.236 295 G CA 0.384 45.650 45.100 0.277 0.000 0.969 295 G HN 0.393 nan 8.290 nan 0.000 0.504 296 S N 0.287 115.225 115.700 -1.269 0.000 2.465 296 S HA 0.209 4.679 4.470 0.000 0.000 0.280 296 S C -0.971 172.723 174.600 -1.509 0.000 1.232 296 S CA -0.995 56.071 58.200 -1.890 0.000 1.066 296 S CB 1.031 63.387 63.200 -1.407 0.000 0.929 296 S HN 0.226 nan 8.310 nan 0.000 0.494 297 P HA -0.172 nan 4.420 nan 0.000 0.217 297 P C 1.355 178.391 177.300 -0.440 0.000 1.151 297 P CA 1.378 63.715 63.100 -1.271 0.000 0.849 297 P CB -0.023 31.293 31.700 -0.639 0.000 0.787 298 I N -1.041 119.360 120.570 -0.282 0.000 2.208 298 I HA -0.271 3.899 4.170 0.000 0.000 0.245 298 I C 2.153 178.244 176.117 -0.042 0.000 1.097 298 I CA 1.668 62.925 61.300 -0.071 0.000 1.363 298 I CB -0.910 37.051 38.000 -0.064 0.000 1.051 298 I HN -0.022 nan 8.210 nan 0.000 0.413 299 S N 0.125 115.720 115.700 -0.174 0.000 2.383 299 S HA -0.180 4.290 4.470 0.000 0.000 0.229 299 S C 1.574 176.281 174.600 0.178 0.000 1.030 299 S CA 1.296 59.495 58.200 -0.000 0.000 1.002 299 S CB -0.327 62.847 63.200 -0.042 0.000 0.829 299 S HN 0.446 nan 8.310 nan 0.000 0.467 300 W N 1.815 123.102 121.300 -0.021 0.000 2.363 300 W HA -0.001 4.659 4.660 0.000 0.000 0.296 300 W C 2.347 178.844 176.519 -0.037 0.000 1.212 300 W CA 0.353 57.668 57.345 -0.050 0.000 1.260 300 W CB -1.572 27.800 29.460 -0.146 0.000 1.131 300 W HN 0.491 nan 8.180 nan 0.000 0.530 301 H N -0.086 119.105 119.070 0.203 0.000 2.326 301 H HA -0.065 4.491 4.556 0.000 0.000 0.301 301 H C 2.294 177.716 175.328 0.157 0.000 1.081 301 H CA 1.746 57.879 56.048 0.140 0.000 1.334 301 H CB -0.546 29.235 29.762 0.032 0.000 1.385 301 H HN 0.129 nan 8.280 nan 0.000 0.504 302 L N 0.208 121.560 121.223 0.215 0.000 2.017 302 L HA -0.143 4.197 4.340 0.000 0.000 0.208 302 L C 3.010 179.995 176.870 0.192 0.000 1.073 302 L CA 1.002 55.913 54.840 0.118 0.000 0.745 302 L CB -0.664 41.361 42.059 -0.057 0.000 0.894 302 L HN 0.192 nan 8.230 nan 0.000 0.432 303 A N -0.642 122.321 122.820 0.238 0.000 1.908 303 A HA -0.299 4.021 4.320 0.000 0.000 0.218 303 A C 2.218 179.901 177.584 0.164 0.000 1.181 303 A CA 1.808 53.977 52.037 0.219 0.000 0.627 303 A CB -0.942 18.188 19.000 0.218 0.000 0.818 303 A HN 0.498 nan 8.150 nan 0.000 0.445 304 Y N 0.168 120.518 120.300 0.084 0.000 2.263 304 Y HA -0.086 4.464 4.550 0.000 0.000 0.292 304 Y C 2.025 177.946 175.900 0.035 0.000 1.130 304 Y CA 1.587 59.713 58.100 0.043 0.000 1.179 304 Y CB -0.112 38.361 38.460 0.022 0.000 0.998 304 Y HN 0.262 nan 8.280 nan 0.000 0.532 305 I N -0.010 120.676 120.570 0.193 0.000 2.286 305 I HA -0.343 3.827 4.170 0.000 0.000 0.248 305 I C 2.308 178.383 176.117 -0.070 0.000 1.115 305 I CA 1.382 62.745 61.300 0.105 0.000 1.392 305 I CB -0.512 37.614 38.000 0.210 0.000 1.065 305 I HN 0.349 nan 8.210 nan 0.000 0.418 306 Q N 0.284 120.047 119.800 -0.061 0.000 2.112 306 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 306 Q C 2.321 178.159 176.000 -0.270 0.000 0.987 306 Q CA 2.610 58.280 55.803 -0.222 0.000 0.858 306 Q CB -0.318 28.372 28.738 -0.080 0.000 0.905 306 Q HN 0.663 nan 8.270 nan 0.000 0.420 307 T N -1.266 113.139 114.554 -0.248 0.000 2.833 307 T HA -0.158 4.192 4.350 0.000 0.000 0.269 307 T C 1.642 176.167 174.700 -0.292 0.000 1.054 307 T CA 0.914 62.843 62.100 -0.285 0.000 1.135 307 T CB -0.041 68.612 68.868 -0.359 0.000 0.869 307 T HN 0.121 nan 8.240 nan 0.000 0.466 308 Q N 0.900 120.523 119.800 -0.294 0.000 2.369 308 Q HA 0.212 4.552 4.340 0.000 0.000 0.206 308 Q C 2.319 178.196 176.000 -0.206 0.000 0.963 308 Q CA 0.539 56.213 55.803 -0.214 0.000 0.894 308 Q CB -0.535 28.118 28.738 -0.142 0.000 0.965 308 Q HN 0.589 nan 8.270 nan 0.000 0.475 309 L N -0.307 120.749 121.223 -0.277 0.000 2.362 309 L HA -0.054 4.286 4.340 0.000 0.000 0.219 309 L C 1.371 178.098 176.870 -0.239 0.000 1.134 309 L CA 0.524 55.175 54.840 -0.314 0.000 0.807 309 L CB -1.040 40.720 42.059 -0.498 0.000 0.927 309 L HN 0.263 nan 8.230 nan 0.000 0.447 310 G N 0.934 109.606 108.800 -0.214 0.000 2.578 310 G HA2 -0.407 3.553 3.960 0.000 0.000 0.284 310 G HA3 -0.407 3.553 3.960 0.000 0.000 0.284 310 G C 0.550 175.331 174.900 -0.198 0.000 1.283 310 G CA 0.477 45.469 45.100 -0.180 0.000 0.944 310 G HN 0.361 nan 8.290 nan 0.000 0.558 311 T N -2.206 112.247 114.554 -0.168 0.000 3.145 311 T HA 0.418 4.768 4.350 0.000 0.000 0.281 311 T C 1.578 176.207 174.700 -0.119 0.000 1.003 311 T CA 0.933 62.921 62.100 -0.186 0.000 0.901 311 T CB 0.425 69.174 68.868 -0.199 0.000 1.112 311 T HN 1.038 nan 8.240 nan 0.000 0.535 312 K N 1.720 122.065 120.400 -0.092 0.000 2.062 312 K HA 0.147 4.467 4.320 0.000 0.000 0.205 312 K C 0.824 177.416 176.600 -0.013 0.000 1.051 312 K CA 0.301 56.559 56.287 -0.048 0.000 0.941 312 K CB -0.753 31.720 32.500 -0.046 0.000 0.719 312 K HN 0.353 nan 8.250 nan 0.000 0.440 313 L N 3.810 125.018 121.223 -0.026 0.000 2.559 313 L HA -0.019 4.321 4.340 0.000 0.000 0.282 313 L C 0.660 177.596 176.870 0.110 0.000 1.232 313 L CA -0.406 54.444 54.840 0.017 0.000 0.885 313 L CB 0.118 42.157 42.059 -0.032 0.000 1.131 313 L HN 0.370 nan 8.230 nan 0.000 0.498 314 S N 2.421 118.192 115.700 0.119 0.000 2.608 314 S HA 0.087 4.557 4.470 0.000 0.000 0.261 314 S C 0.929 175.605 174.600 0.126 0.000 1.314 314 S CA -0.714 57.584 58.200 0.165 0.000 0.992 314 S CB 1.046 64.328 63.200 0.137 0.000 0.935 314 S HN 0.583 nan 8.310 nan 0.000 0.564 315 L N 1.545 122.729 121.223 -0.065 0.000 2.013 315 L HA -0.066 4.274 4.340 0.000 0.000 0.212 315 L C 2.640 179.548 176.870 0.064 0.000 1.073 315 L CA 2.571 57.191 54.840 -0.366 0.000 0.753 315 L CB -1.524 40.206 42.059 -0.549 0.000 0.890 315 L HN 0.944 nan 8.230 nan 0.000 0.432 316 A N -1.499 121.485 122.820 0.273 0.000 1.930 316 A HA -0.241 4.079 4.320 0.000 0.000 0.217 316 A C 2.182 179.854 177.584 0.147 0.000 1.175 316 A CA 1.677 53.830 52.037 0.194 0.000 0.627 316 A CB -0.535 18.479 19.000 0.023 0.000 0.815 316 A HN 0.667 nan 8.150 nan 0.000 0.443 317 Q N -1.013 118.856 119.800 0.115 0.000 2.124 317 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 317 Q C 2.237 178.308 176.000 0.119 0.000 0.977 317 Q CA 1.608 57.478 55.803 0.112 0.000 0.850 317 Q CB -0.445 28.342 28.738 0.082 0.000 0.901 317 Q HN 0.776 nan 8.270 nan 0.000 0.429 318 C N -0.304 119.015 119.300 0.032 0.000 2.440 318 C HA -0.098 4.362 4.460 0.000 0.000 0.278 318 C C 2.237 177.252 174.990 0.042 0.000 1.295 318 C CA 0.274 59.272 59.018 -0.033 0.000 1.738 318 C CB -0.989 26.642 27.740 -0.182 0.000 1.987 318 C HN 0.419 nan 8.230 nan 0.000 0.492 319 F N 1.567 121.561 119.950 0.074 0.000 2.206 319 F HA -0.057 4.470 4.527 0.000 0.000 0.298 319 F C 2.394 178.288 175.800 0.156 0.000 1.090 319 F CA 1.631 59.638 58.000 0.013 0.000 1.323 319 F CB -0.662 38.356 39.000 0.030 0.000 1.028 319 F HN 0.194 nan 8.300 nan 0.000 0.492 320 K N -0.743 119.861 120.400 0.340 0.000 2.057 320 K HA -0.256 4.064 4.320 0.000 0.000 0.207 320 K C 2.221 179.021 176.600 0.333 0.000 1.049 320 K CA 1.768 58.234 56.287 0.298 0.000 0.931 320 K CB -0.602 32.029 32.500 0.220 0.000 0.714 320 K HN 0.320 nan 8.250 nan 0.000 0.440 321 W N 2.098 123.467 121.300 0.115 0.000 2.355 321 W HA -0.157 4.503 4.660 0.000 0.000 0.309 321 W C 1.604 178.184 176.519 0.103 0.000 1.206 321 W CA 1.964 59.356 57.345 0.079 0.000 1.284 321 W CB 0.018 29.491 29.460 0.023 0.000 1.145 321 W HN 0.184 nan 8.180 nan 0.000 0.502 322 E N -0.082 120.351 120.200 0.388 0.000 2.118 322 E HA -0.276 4.074 4.350 0.000 0.000 0.195 322 E C 2.018 178.826 176.600 0.346 0.000 0.992 322 E CA 1.465 58.039 56.400 0.289 0.000 0.804 322 E CB -0.604 29.203 29.700 0.179 0.000 0.741 322 E HN 0.260 nan 8.360 nan 0.000 0.458 323 L N 0.807 122.322 121.223 0.486 0.000 2.083 323 L HA -0.165 4.175 4.340 0.000 0.000 0.209 323 L C 2.154 179.178 176.870 0.256 0.000 1.083 323 L CA 1.814 56.951 54.840 0.494 0.000 0.752 323 L CB -0.583 41.766 42.059 0.484 0.000 0.899 323 L HN 0.005 nan 8.230 nan 0.000 0.433 324 T N -1.189 113.436 114.554 0.118 0.000 2.701 324 T HA -0.138 4.212 4.350 0.000 0.000 0.263 324 T C 1.892 176.399 174.700 -0.322 0.000 1.040 324 T CA 1.774 63.791 62.100 -0.137 0.000 1.147 324 T CB -0.232 68.502 68.868 -0.224 0.000 0.865 324 T HN 0.201 nan 8.240 nan 0.000 0.426 325 V N 1.206 120.841 119.914 -0.465 0.000 2.307 325 V HA -0.145 3.975 4.120 0.000 0.000 0.245 325 V C 2.717 178.625 176.094 -0.311 0.000 1.045 325 V CA 1.734 63.702 62.300 -0.554 0.000 1.024 325 V CB -0.818 30.409 31.823 -0.994 0.000 0.651 325 V HN 0.408 nan 8.190 nan 0.000 0.449 326 S N -0.065 115.530 115.700 -0.175 0.000 2.353 326 S HA -0.199 4.271 4.470 0.000 0.000 0.222 326 S C 2.040 176.320 174.600 -0.534 0.000 1.035 326 S CA 1.672 59.611 58.200 -0.435 0.000 1.025 326 S CB -0.345 62.207 63.200 -1.081 0.000 0.902 326 S HN 0.353 nan 8.310 nan 0.000 0.440 327 V N 2.713 122.417 119.914 -0.349 0.000 2.392 327 V HA -0.171 3.949 4.120 0.000 0.000 0.249 327 V C 2.094 178.092 176.094 -0.159 0.000 1.059 327 V CA 1.629 63.852 62.300 -0.128 0.000 1.051 327 V CB -0.672 31.190 31.823 0.065 0.000 0.658 327 V HN 0.424 nan 8.190 nan 0.000 0.455 328 N N 0.126 118.693 118.700 -0.221 0.000 2.300 328 N HA -0.089 4.651 4.740 0.000 0.000 0.179 328 N C 1.843 177.266 175.510 -0.145 0.000 1.016 328 N CA 1.596 54.525 53.050 -0.202 0.000 0.876 328 N CB -0.201 38.133 38.487 -0.255 0.000 0.979 328 N HN 0.547 nan 8.380 nan 0.000 0.432 329 V N -1.369 118.456 119.914 -0.149 0.000 2.515 329 V HA -0.140 3.980 4.120 0.000 0.000 0.250 329 V C 2.374 178.458 176.094 -0.017 0.000 1.058 329 V CA 1.136 63.398 62.300 -0.065 0.000 1.064 329 V CB -1.249 30.563 31.823 -0.018 0.000 0.675 329 V HN 0.194 nan 8.190 nan 0.000 0.461 330 C N 1.118 120.346 119.300 -0.120 0.000 2.425 330 C HA 0.091 4.551 4.460 0.000 0.000 0.277 330 C C 3.298 178.331 174.990 0.071 0.000 1.280 330 C CA 1.230 60.191 59.018 -0.095 0.000 1.744 330 C CB -1.485 26.096 27.740 -0.265 0.000 1.989 330 C HN 0.727 nan 8.230 nan 0.000 0.491 331 A N 0.599 123.421 122.820 0.004 0.000 1.874 331 A HA -0.091 4.229 4.320 0.000 0.000 0.214 331 A C 1.953 179.548 177.584 0.018 0.000 1.189 331 A CA 1.433 53.475 52.037 0.008 0.000 0.615 331 A CB -0.210 18.772 19.000 -0.031 0.000 0.830 331 A HN 0.722 nan 8.150 nan 0.000 0.443 332 K N -1.048 119.356 120.400 0.007 0.000 2.438 332 K HA 0.281 4.601 4.320 0.000 0.000 0.206 332 K C 1.060 177.688 176.600 0.047 0.000 1.081 332 K CA 0.305 56.602 56.287 0.016 0.000 1.053 332 K CB 0.859 33.351 32.500 -0.014 0.000 0.908 332 K HN 0.340 nan 8.250 nan 0.000 0.556 333 G N 0.832 109.670 108.800 0.064 0.000 2.582 333 G HA2 0.014 3.974 3.960 0.000 0.000 0.232 333 G HA3 0.014 3.974 3.960 0.000 0.000 0.232 333 G C -0.107 174.870 174.900 0.129 0.000 1.458 333 G CA -0.250 44.899 45.100 0.082 0.000 1.062 333 G HN -0.032 nan 8.290 nan 0.000 0.566 334 D N -0.805 119.677 120.400 0.136 0.000 2.363 334 D HA 0.076 4.716 4.640 0.000 0.000 0.214 334 D C 1.551 178.043 176.300 0.320 0.000 1.093 334 D CA -0.290 53.843 54.000 0.222 0.000 0.837 334 D CB 0.334 41.171 40.800 0.062 0.000 0.948 334 D HN 0.195 nan 8.370 nan 0.000 0.507 335 F N 1.165 121.202 119.950 0.145 0.000 2.102 335 F HA -0.267 4.260 4.527 0.000 0.000 0.298 335 F C 2.072 177.995 175.800 0.205 0.000 1.105 335 F CA 1.461 59.560 58.000 0.165 0.000 1.239 335 F CB -0.318 38.756 39.000 0.123 0.000 0.991 335 F HN -0.026 nan 8.300 nan 0.000 0.474 336 C N 0.635 119.949 119.300 0.023 0.000 2.436 336 C HA -0.187 4.273 4.460 0.000 0.000 0.277 336 C C 2.729 177.745 174.990 0.044 0.000 1.241 336 C CA 1.593 60.575 59.018 -0.061 0.000 1.721 336 C CB -1.181 26.561 27.740 0.004 0.000 2.043 336 C HN 0.663 nan 8.230 nan 0.000 0.472 337 E N 0.995 121.241 120.200 0.078 0.000 2.118 337 E HA -0.095 4.255 4.350 0.000 0.000 0.195 337 E C 2.117 178.717 176.600 0.001 0.000 0.992 337 E CA 1.853 58.276 56.400 0.037 0.000 0.804 337 E CB -0.633 29.086 29.700 0.031 0.000 0.741 337 E HN 0.549 nan 8.360 nan 0.000 0.458 338 G N -0.191 108.700 108.800 0.151 0.000 2.433 338 G HA2 -0.221 3.740 3.960 0.000 0.000 0.216 338 G HA3 -0.221 3.740 3.960 0.000 0.000 0.216 338 G C 1.658 176.525 174.900 -0.055 0.000 1.186 338 G CA 0.999 46.213 45.100 0.190 0.000 0.779 338 G HN 0.272 nan 8.290 nan 0.000 0.543 339 V N 0.537 120.307 119.914 -0.241 0.000 3.041 339 V HA 0.030 4.150 4.120 0.000 0.000 0.260 339 V C 2.663 178.451 176.094 -0.510 0.000 1.105 339 V CA 1.291 63.356 62.300 -0.391 0.000 1.125 339 V CB -0.194 31.279 31.823 -0.583 0.000 0.730 339 V HN 0.359 nan 8.190 nan 0.000 0.479 340 R N 0.642 120.979 120.500 -0.272 0.000 2.073 340 R HA -0.085 4.255 4.340 0.000 0.000 0.229 340 R C 2.224 178.399 176.300 -0.208 0.000 1.120 340 R CA 1.600 57.550 56.100 -0.249 0.000 0.967 340 R CB -0.237 30.079 30.300 0.028 0.000 0.862 340 R HN 0.460 nan 8.270 nan 0.000 0.436 341 A N 0.822 123.542 122.820 -0.168 0.000 1.898 341 A HA -0.094 4.226 4.320 0.000 0.000 0.214 341 A C 1.933 179.445 177.584 -0.120 0.000 1.183 341 A CA 0.794 52.740 52.037 -0.151 0.000 0.622 341 A CB -0.322 18.560 19.000 -0.196 0.000 0.824 341 A HN 0.346 nan 8.150 nan 0.000 0.444 342 L N -1.029 120.131 121.223 -0.106 0.000 2.202 342 L HA 0.202 4.542 4.340 0.000 0.000 0.205 342 L C 1.912 178.726 176.870 -0.094 0.000 1.083 342 L CA 1.355 56.154 54.840 -0.068 0.000 0.790 342 L CB -0.051 41.998 42.059 -0.017 0.000 0.942 342 L HN 0.353 nan 8.230 nan 0.000 0.452 343 L N -1.963 119.162 121.223 -0.163 0.000 2.433 343 L HA 0.103 4.443 4.340 0.000 0.000 0.200 343 L C 2.059 178.803 176.870 -0.210 0.000 1.059 343 L CA -0.013 54.721 54.840 -0.177 0.000 0.835 343 L CB -0.275 41.660 42.059 -0.207 0.000 1.076 343 L HN 0.037 nan 8.230 nan 0.000 0.481 344 I N 0.336 120.711 120.570 -0.324 0.000 2.368 344 I HA -0.092 4.078 4.170 0.000 0.000 0.238 344 I C 1.808 177.843 176.117 -0.136 0.000 1.076 344 I CA 1.337 62.475 61.300 -0.269 0.000 1.397 344 I CB -1.050 36.681 38.000 -0.449 0.000 1.141 344 I HN 0.160 nan 8.210 nan 0.000 0.430 345 D N 1.008 121.331 120.400 -0.129 0.000 2.277 345 D HA -0.059 4.581 4.640 0.000 0.000 0.208 345 D C 0.958 177.216 176.300 -0.071 0.000 0.962 345 D CA 0.404 54.358 54.000 -0.076 0.000 0.865 345 D CB 0.008 40.769 40.800 -0.066 0.000 0.939 345 D HN 0.303 nan 8.370 nan 0.000 0.510 346 K N -0.170 120.177 120.400 -0.088 0.000 3.349 346 K HA -0.242 4.078 4.320 0.000 0.000 0.310 346 K C 0.265 176.832 176.600 -0.055 0.000 1.267 346 K CA 1.190 57.437 56.287 -0.067 0.000 0.920 346 K CB -1.466 31.003 32.500 -0.051 0.000 1.240 346 K HN 0.350 nan 8.250 nan 0.000 0.453 347 D N 0.828 121.191 120.400 -0.063 0.000 2.363 347 D HA -0.049 4.591 4.640 0.000 0.000 0.220 347 D C -0.007 176.255 176.300 -0.063 0.000 0.994 347 D CA 0.366 54.332 54.000 -0.058 0.000 0.890 347 D CB 0.003 40.767 40.800 -0.060 0.000 0.906 347 D HN 0.275 nan 8.370 nan 0.000 0.530 348 K N -0.312 120.044 120.400 -0.073 0.000 3.156 348 K HA -0.177 4.143 4.320 0.000 0.000 0.266 348 K C -0.626 175.918 176.600 -0.093 0.000 0.966 348 K CA 0.450 56.695 56.287 -0.069 0.000 0.719 348 K CB -1.221 31.260 32.500 -0.032 0.000 1.333 348 K HN 0.408 nan 8.250 nan 0.000 0.468 349 Q N -0.422 119.295 119.800 -0.138 0.000 2.943 349 Q HA 0.211 4.551 4.340 0.000 0.000 0.327 349 Q C -2.638 173.184 176.000 -0.296 0.000 0.937 349 Q CA -1.594 54.105 55.803 -0.173 0.000 0.914 349 Q CB 1.310 29.973 28.738 -0.125 0.000 1.339 349 Q HN 0.126 nan 8.270 nan 0.000 0.417 350 P HA 0.069 nan 4.420 nan 0.000 0.271 350 P C -0.362 176.435 177.300 -0.839 0.000 1.220 350 P CA -0.104 62.484 63.100 -0.854 0.000 0.768 350 P CB 0.730 31.412 31.700 -1.697 0.000 0.848 351 K N 3.552 123.600 120.400 -0.587 0.000 2.347 351 K HA 0.208 4.528 4.320 0.000 0.000 0.262 351 K C -0.398 176.039 176.600 -0.271 0.000 1.052 351 K CA -0.169 55.892 56.287 -0.376 0.000 0.946 351 K CB 0.368 32.746 32.500 -0.203 0.000 1.220 351 K HN 0.530 nan 8.250 nan 0.000 0.450 352 W N 1.552 122.814 121.300 -0.064 0.000 2.184 352 W HA 0.112 4.772 4.660 0.000 0.000 0.338 352 W C 1.970 178.410 176.519 -0.132 0.000 1.257 352 W CA -0.526 56.770 57.345 -0.083 0.000 1.243 352 W CB 0.616 30.024 29.460 -0.086 0.000 1.122 352 W HN 0.590 nan 8.180 nan 0.000 0.585 353 Q N 0.848 120.719 119.800 0.119 0.000 2.124 353 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 353 Q C -0.303 175.366 176.000 -0.552 0.000 0.977 353 Q CA 1.223 56.877 55.803 -0.250 0.000 0.850 353 Q CB 0.034 28.598 28.738 -0.290 0.000 0.901 353 Q HN 0.401 nan 8.270 nan 0.000 0.429 354 F N -2.448 117.544 119.950 0.069 0.000 2.561 354 F HA 0.484 5.011 4.527 0.000 0.000 0.321 354 F C 0.620 176.451 175.800 0.052 0.000 1.065 354 F CA -0.482 57.537 58.000 0.032 0.000 0.934 354 F CB 1.384 40.376 39.000 -0.014 0.000 1.215 354 F HN -0.136 nan 8.300 nan 0.000 0.471 355 A N 0.364 123.322 122.820 0.231 0.000 1.861 355 A HA 0.114 4.434 4.320 0.000 0.000 0.212 355 A C 0.245 177.918 177.584 0.147 0.000 1.199 355 A CA 1.507 53.645 52.037 0.167 0.000 0.613 355 A CB -0.473 18.607 19.000 0.134 0.000 0.846 355 A HN 0.765 nan 8.150 nan 0.000 0.446 356 D N -2.736 117.750 120.400 0.143 0.000 2.758 356 D HA 0.392 5.032 4.640 0.000 0.000 0.279 356 D C 0.983 177.374 176.300 0.152 0.000 1.111 356 D CA 0.221 54.317 54.000 0.160 0.000 1.109 356 D CB 0.331 41.231 40.800 0.166 0.000 1.428 356 D HN 0.128 nan 8.370 nan 0.000 0.586 357 V N -0.925 119.134 119.914 0.242 0.000 2.295 357 V HA -0.283 3.837 4.120 0.000 0.000 0.246 357 V C 2.068 178.286 176.094 0.205 0.000 1.049 357 V CA 1.987 64.431 62.300 0.240 0.000 1.024 357 V CB -1.608 30.326 31.823 0.187 0.000 0.648 357 V HN 0.459 nan 8.190 nan 0.000 0.447 358 Q N 1.373 121.246 119.800 0.123 0.000 2.170 358 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 358 Q C 2.284 178.293 176.000 0.016 0.000 0.976 358 Q CA 1.805 57.649 55.803 0.069 0.000 0.858 358 Q CB -0.834 27.932 28.738 0.047 0.000 0.907 358 Q HN 0.609 nan 8.270 nan 0.000 0.433 359 S N -0.083 115.637 115.700 0.034 0.000 2.515 359 S HA 0.032 4.502 4.470 0.000 0.000 0.231 359 S C 0.425 174.850 174.600 -0.292 0.000 0.987 359 S CA -0.010 58.188 58.200 -0.005 0.000 0.936 359 S CB 0.084 63.376 63.200 0.152 0.000 0.766 359 S HN 0.120 nan 8.310 nan 0.000 0.528 360 V N 4.411 124.116 119.914 -0.349 0.000 2.439 360 V HA 0.177 4.297 4.120 0.000 0.000 0.271 360 V C -2.333 173.329 176.094 -0.720 0.000 1.040 360 V CA -1.775 60.034 62.300 -0.819 0.000 1.002 360 V CB 0.129 31.642 31.823 -0.518 0.000 1.000 360 V HN 0.116 nan 8.190 nan 0.000 0.477 361 P HA 0.232 nan 4.420 nan 0.000 0.275 361 P C 0.565 177.646 177.300 -0.366 0.000 1.227 361 P CA -0.303 62.528 63.100 -0.449 0.000 0.781 361 P CB 0.583 32.074 31.700 -0.349 0.000 0.906 362 N N 0.750 119.301 118.700 -0.249 0.000 2.289 362 N HA -0.120 4.620 4.740 0.000 0.000 0.184 362 N C 1.568 176.982 175.510 -0.160 0.000 1.016 362 N CA 1.367 54.296 53.050 -0.203 0.000 0.872 362 N CB -0.402 38.008 38.487 -0.127 0.000 0.973 362 N HN 0.468 nan 8.380 nan 0.000 0.433 363 S N -0.487 115.129 115.700 -0.139 0.000 2.453 363 S HA -0.000 4.470 4.470 0.000 0.000 0.231 363 S C 2.016 176.551 174.600 -0.108 0.000 1.005 363 S CA 0.458 58.597 58.200 -0.102 0.000 0.949 363 S CB -0.320 62.834 63.200 -0.076 0.000 0.774 363 S HN -0.004 nan 8.310 nan 0.000 0.510 364 V N 2.118 121.943 119.914 -0.148 0.000 2.323 364 V HA -0.068 4.052 4.120 0.000 0.000 0.244 364 V C 2.523 178.532 176.094 -0.141 0.000 1.041 364 V CA 1.221 63.447 62.300 -0.125 0.000 1.025 364 V CB -0.652 31.084 31.823 -0.145 0.000 0.656 364 V HN 0.433 nan 8.190 nan 0.000 0.451 365 I N 0.116 120.571 120.570 -0.193 0.000 2.226 365 I HA -0.209 3.961 4.170 0.000 0.000 0.245 365 I C 2.515 178.555 176.117 -0.128 0.000 1.100 365 I CA 1.533 62.729 61.300 -0.172 0.000 1.374 365 I CB -1.231 36.644 38.000 -0.208 0.000 1.057 365 I HN 0.456 nan 8.210 nan 0.000 0.413 366 E N 0.485 120.619 120.200 -0.111 0.000 2.072 366 E HA -0.269 4.081 4.350 0.000 0.000 0.191 366 E C 1.802 178.343 176.600 -0.099 0.000 0.985 366 E CA 1.517 57.867 56.400 -0.085 0.000 0.801 366 E CB 0.041 29.701 29.700 -0.067 0.000 0.750 366 E HN 0.425 nan 8.360 nan 0.000 0.452 367 D N 0.342 120.680 120.400 -0.103 0.000 2.104 367 D HA -0.156 4.484 4.640 0.000 0.000 0.194 367 D C 1.955 178.165 176.300 -0.150 0.000 0.994 367 D CA 1.161 55.094 54.000 -0.112 0.000 0.830 367 D CB -0.101 40.643 40.800 -0.094 0.000 0.959 367 D HN 0.145 nan 8.370 nan 0.000 0.452 368 I N 0.070 120.545 120.570 -0.159 0.000 2.248 368 I HA -0.259 3.911 4.170 0.000 0.000 0.248 368 I C 1.980 177.928 176.117 -0.282 0.000 1.107 368 I CA 0.780 61.953 61.300 -0.211 0.000 1.373 368 I CB -0.195 37.686 38.000 -0.198 0.000 1.055 368 I HN 0.171 nan 8.210 nan 0.000 0.418 369 L N -0.326 120.756 121.223 -0.236 0.000 2.478 369 L HA -0.021 4.319 4.340 0.000 0.000 0.223 369 L C 0.741 177.476 176.870 -0.225 0.000 1.140 369 L CA 0.434 55.117 54.840 -0.261 0.000 0.842 369 L CB -0.532 41.469 42.059 -0.095 0.000 0.953 369 L HN 0.092 nan 8.230 nan 0.000 0.452 370 T N -0.203 114.234 114.554 -0.195 0.000 2.767 370 T HA 0.084 4.434 4.350 0.000 0.000 0.288 370 T C 0.342 174.910 174.700 -0.220 0.000 0.963 370 T CA -0.152 61.854 62.100 -0.156 0.000 1.019 370 T CB 1.419 70.216 68.868 -0.119 0.000 0.923 370 T HN 0.003 nan 8.240 nan 0.000 0.468 371 S N 4.942 120.535 115.700 -0.179 0.000 3.106 371 S HA 0.003 4.473 4.470 0.000 0.000 0.363 371 S C -1.293 173.077 174.600 -0.383 0.000 1.191 371 S CA -1.003 57.061 58.200 -0.227 0.000 1.191 371 S CB 0.153 63.355 63.200 0.002 0.000 0.884 371 S HN 0.435 nan 8.310 nan 0.000 0.526 372 P HA 0.098 nan 4.420 nan 0.000 0.244 372 P C -0.316 176.542 177.300 -0.735 0.000 1.211 372 P CA 0.536 63.187 63.100 -0.748 0.000 0.760 372 P CB -0.022 31.124 31.700 -0.925 0.000 0.961 373 W N 0.000 121.292 121.300 -0.013 0.000 2.388 373 W HA 0.000 4.660 4.660 0.000 0.000 0.303 373 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 373 W CB 0.000 29.462 29.460 0.004 0.000 1.126 373 W HN 0.000 nan 8.180 nan 0.000 0.535