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 3ctm_1_E DATA FIRST_RESID 3 DATA SEQUENCE EIESYCNKEL GPLPTKAPTL SKNVLDLFSL KGKVASVTGS SGGIGWAVAE DATA SEQUENCE AYAQAGADVA IWYNSHPADE KAEHLQKTYG VHSKAYKCNI SDPKSVEETI DATA SEQUENCE SQQEKDFGTI DVFVANAGVT WTXXXXXXXD NYDSWNKIIS VDLNGVYYCS DATA SEQUENCE HNIGKIFKKN GKGSLIITSS ISGKIXXXXQ LQAPYNTAKA ACTHLAKSLA DATA SEQUENCE IEWAPFARVN TISPGYIDTD ITDFASKDMK AKWWQLTPLG REGLTQELVG DATA SEQUENCE GYLYLASNAS TFTTGSDVVI DGGYTC 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.582 176.600 -0.031 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 3 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 4 I N 3.208 123.755 120.570 -0.038 0.000 2.352 4 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 4 I C 0.173 176.236 176.117 -0.089 0.000 1.036 4 I CA 0.276 61.540 61.300 -0.060 0.000 1.336 4 I CB 0.832 38.803 38.000 -0.050 0.000 1.407 4 I HN 0.112 nan 8.210 nan 0.000 0.497 5 E N 3.525 123.640 120.200 -0.142 0.000 2.195 5 E HA 0.271 4.621 4.350 -0.000 0.000 0.271 5 E C -0.563 175.844 176.600 -0.322 0.000 0.923 5 E CA -0.434 55.861 56.400 -0.175 0.000 0.790 5 E CB 2.717 32.333 29.700 -0.139 0.000 1.155 5 E HN 0.555 nan 8.360 nan 0.000 0.402 6 S N 1.745 117.301 115.700 -0.239 0.000 2.603 6 S HA 0.133 4.603 4.470 -0.000 0.000 0.268 6 S C 0.426 174.843 174.600 -0.306 0.000 1.317 6 S CA 0.005 58.052 58.200 -0.254 0.000 1.012 6 S CB 0.329 63.472 63.200 -0.095 0.000 0.926 6 S HN 0.496 nan 8.310 nan 0.000 0.539 7 Y N 0.912 121.216 120.300 0.007 0.000 2.509 7 Y HA 0.108 4.658 4.550 -0.000 0.000 0.270 7 Y C 2.422 178.324 175.900 0.004 0.000 1.103 7 Y CA -0.078 58.026 58.100 0.006 0.000 1.278 7 Y CB -0.166 38.296 38.460 0.004 0.000 1.087 7 Y HN 0.649 nan 8.280 nan 0.000 0.542 8 C N -0.240 119.132 119.300 0.120 0.000 2.489 8 C HA 0.006 4.466 4.460 -0.000 0.000 0.279 8 C C 0.704 175.722 174.990 0.046 0.000 1.266 8 C CA 0.698 59.755 59.018 0.066 0.000 1.707 8 C CB -0.792 26.966 27.740 0.029 0.000 2.059 8 C HN 0.422 nan 8.230 nan 0.000 0.481 9 N N -0.474 118.244 118.700 0.030 0.000 2.503 9 N HA 0.192 4.932 4.740 -0.000 0.000 0.287 9 N C -0.218 175.303 175.510 0.019 0.000 1.096 9 N CA -0.264 52.806 53.050 0.032 0.000 0.936 9 N CB 0.787 39.292 38.487 0.030 0.000 1.570 9 N HN 0.169 nan 8.380 nan 0.000 0.504 10 K N 1.130 121.545 120.400 0.026 0.000 2.486 10 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 10 K C 0.371 176.983 176.600 0.021 0.000 1.033 10 K CA 0.486 56.780 56.287 0.011 0.000 1.004 10 K CB 0.440 32.949 32.500 0.015 0.000 0.798 10 K HN 0.513 nan 8.250 nan 0.000 0.495 11 E N 0.880 121.105 120.200 0.042 0.000 2.516 11 E HA -0.093 4.257 4.350 -0.000 0.000 0.199 11 E C 1.621 178.251 176.600 0.050 0.000 1.069 11 E CA 0.564 56.998 56.400 0.058 0.000 0.876 11 E CB 0.005 29.765 29.700 0.101 0.000 0.843 11 E HN 0.383 nan 8.360 nan 0.000 0.530 12 L N -0.263 120.977 121.223 0.027 0.000 2.156 12 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 12 L C 1.421 178.296 176.870 0.010 0.000 1.095 12 L CA 0.744 55.594 54.840 0.017 0.000 0.770 12 L CB -0.496 41.562 42.059 -0.001 0.000 0.914 12 L HN 0.186 nan 8.230 nan 0.000 0.439 13 G N -0.200 108.601 108.800 0.002 0.000 2.615 13 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 13 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 13 G C -2.557 172.334 174.900 -0.016 0.000 1.339 13 G CA -0.575 44.523 45.100 -0.004 0.000 0.884 13 G HN 0.074 nan 8.290 nan 0.000 0.559 14 P HA 0.404 nan 4.420 nan 0.000 0.267 14 P C 0.097 177.385 177.300 -0.020 0.000 1.205 14 P CA 0.130 63.218 63.100 -0.021 0.000 0.765 14 P CB 0.438 32.129 31.700 -0.014 0.000 0.828 15 L N 5.648 126.854 121.223 -0.029 0.000 2.357 15 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 15 L C -1.564 175.296 176.870 -0.017 0.000 1.080 15 L CA -1.998 52.828 54.840 -0.023 0.000 0.803 15 L CB 0.716 42.753 42.059 -0.036 0.000 1.174 15 L HN 0.296 nan 8.230 nan 0.000 0.443 16 P HA 0.271 nan 4.420 nan 0.000 0.282 16 P C -0.773 176.527 177.300 -0.001 0.000 1.259 16 P CA -0.551 62.547 63.100 -0.003 0.000 0.826 16 P CB 0.806 32.506 31.700 -0.000 0.000 1.064 17 T N 0.640 115.198 114.554 0.007 0.000 2.900 17 T HA 0.093 4.443 4.350 -0.000 0.000 0.307 17 T C 0.424 175.128 174.700 0.005 0.000 1.065 17 T CA -0.273 61.832 62.100 0.009 0.000 1.105 17 T CB 0.418 69.297 68.868 0.018 0.000 0.979 17 T HN 0.333 nan 8.240 nan 0.000 0.544 18 K N 1.171 121.572 120.400 0.001 0.000 2.368 18 K HA 0.420 4.740 4.320 -0.000 0.000 0.282 18 K C 0.327 176.922 176.600 -0.008 0.000 1.035 18 K CA -0.531 55.751 56.287 -0.007 0.000 0.973 18 K CB 0.292 32.787 32.500 -0.008 0.000 0.957 18 K HN 0.763 nan 8.250 nan 0.000 0.474 19 A N 5.581 128.387 122.820 -0.022 0.000 2.445 19 A HA 0.265 4.585 4.320 -0.000 0.000 0.242 19 A C -1.999 175.568 177.584 -0.029 0.000 1.075 19 A CA -1.091 50.925 52.037 -0.034 0.000 0.777 19 A CB -0.343 18.618 19.000 -0.064 0.000 1.013 19 A HN 0.669 nan 8.150 nan 0.000 0.493 20 P HA 0.238 nan 4.420 nan 0.000 0.274 20 P C -0.450 176.829 177.300 -0.035 0.000 1.246 20 P CA -0.131 62.951 63.100 -0.030 0.000 0.795 20 P CB 0.403 32.083 31.700 -0.033 0.000 1.006 21 T N 2.053 116.588 114.554 -0.032 0.000 2.749 21 T HA 0.460 4.810 4.350 -0.000 0.000 0.295 21 T C 0.168 174.847 174.700 -0.035 0.000 0.936 21 T CA -0.082 62.000 62.100 -0.030 0.000 1.060 21 T CB -0.201 68.653 68.868 -0.023 0.000 0.904 21 T HN 0.194 nan 8.240 nan 0.000 0.500 22 L N 1.808 123.010 121.223 -0.036 0.000 2.354 22 L HA 0.562 4.902 4.340 -0.000 0.000 0.264 22 L C 0.520 177.373 176.870 -0.029 0.000 1.008 22 L CA -1.078 53.738 54.840 -0.040 0.000 0.819 22 L CB 2.059 44.089 42.059 -0.048 0.000 1.339 22 L HN 0.482 nan 8.230 nan 0.000 0.420 23 S N 0.235 115.920 115.700 -0.025 0.000 2.572 23 S HA 0.059 4.529 4.470 -0.000 0.000 0.279 23 S C 0.967 175.564 174.600 -0.005 0.000 1.341 23 S CA -0.326 57.867 58.200 -0.011 0.000 1.043 23 S CB 0.706 63.904 63.200 -0.002 0.000 0.887 23 S HN 0.726 nan 8.310 nan 0.000 0.516 24 K N 3.202 123.602 120.400 0.000 0.000 2.439 24 K HA 0.038 4.358 4.320 -0.000 0.000 0.197 24 K C 0.466 177.075 176.600 0.015 0.000 1.041 24 K CA 0.702 56.992 56.287 0.004 0.000 0.970 24 K CB 0.009 32.510 32.500 0.002 0.000 0.773 24 K HN 0.365 nan 8.250 nan 0.000 0.479 25 N N 0.930 119.644 118.700 0.022 0.000 2.408 25 N HA 0.055 4.795 4.740 -0.000 0.000 0.280 25 N C 0.955 176.502 175.510 0.062 0.000 1.002 25 N CA -0.239 52.834 53.050 0.039 0.000 0.907 25 N CB 1.942 40.451 38.487 0.038 0.000 1.161 25 N HN -0.076 nan 8.380 nan 0.000 0.488 26 V N 3.118 123.084 119.914 0.087 0.000 2.255 26 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 26 V C 2.333 178.575 176.094 0.247 0.000 1.051 26 V CA 1.143 63.535 62.300 0.153 0.000 1.018 26 V CB -0.513 31.422 31.823 0.186 0.000 0.641 26 V HN 0.569 nan 8.190 nan 0.000 0.445 27 L N 0.573 121.915 121.223 0.199 0.000 2.013 27 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 27 L C 2.332 179.336 176.870 0.224 0.000 1.073 27 L CA 1.918 56.889 54.840 0.219 0.000 0.753 27 L CB -1.636 40.481 42.059 0.097 0.000 0.890 27 L HN 0.368 nan 8.230 nan 0.000 0.432 28 D N -0.495 119.980 120.400 0.126 0.000 2.158 28 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 28 D C 2.366 178.701 176.300 0.058 0.000 0.995 28 D CA 0.968 55.015 54.000 0.079 0.000 0.846 28 D CB -0.148 40.677 40.800 0.041 0.000 0.941 28 D HN 0.308 nan 8.370 nan 0.000 0.456 29 L N -0.692 120.552 121.223 0.034 0.000 2.265 29 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 29 L C 1.810 178.542 176.870 -0.230 0.000 1.117 29 L CA 0.632 55.395 54.840 -0.129 0.000 0.782 29 L CB -0.343 41.577 42.059 -0.232 0.000 0.914 29 L HN -0.021 nan 8.230 nan 0.000 0.441 30 F N -0.873 119.079 119.950 0.003 0.000 2.789 30 F HA 0.068 4.595 4.527 -0.000 0.000 0.300 30 F C 1.733 177.520 175.800 -0.021 0.000 1.132 30 F CA -0.109 57.892 58.000 0.002 0.000 1.404 30 F CB -0.025 38.994 39.000 0.032 0.000 1.114 30 F HN -0.129 nan 8.300 nan 0.000 0.584 31 S N 0.988 116.752 115.700 0.107 0.000 2.549 31 S HA 0.180 4.650 4.470 -0.000 0.000 0.283 31 S C 0.583 175.177 174.600 -0.010 0.000 1.320 31 S CA -0.335 57.894 58.200 0.048 0.000 1.058 31 S CB 0.404 63.626 63.200 0.037 0.000 0.882 31 S HN 0.317 nan 8.310 nan 0.000 0.498 32 L N 3.896 125.104 121.223 -0.025 0.000 2.872 32 L HA 0.291 4.631 4.340 -0.000 0.000 0.245 32 L C 0.584 177.438 176.870 -0.026 0.000 1.211 32 L CA -0.201 54.600 54.840 -0.065 0.000 1.013 32 L CB -0.059 41.918 42.059 -0.137 0.000 1.326 32 L HN 0.572 nan 8.230 nan 0.000 0.525 33 K N 0.662 121.061 120.400 -0.002 0.000 2.451 33 K HA 0.222 4.542 4.320 -0.000 0.000 0.280 33 K C 1.216 177.829 176.600 0.023 0.000 1.020 33 K CA 0.866 57.164 56.287 0.020 0.000 1.008 33 K CB 0.495 33.010 32.500 0.025 0.000 0.917 33 K HN 0.271 nan 8.250 nan 0.000 0.478 34 G N 2.329 111.156 108.800 0.045 0.000 2.153 34 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 34 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 34 G C -0.279 174.649 174.900 0.047 0.000 0.994 34 G CA 0.295 45.427 45.100 0.053 0.000 0.698 34 G HN 0.522 nan 8.290 nan 0.000 0.521 35 K N -0.880 119.542 120.400 0.035 0.000 2.281 35 K HA 0.727 5.047 4.320 -0.000 0.000 0.242 35 K C -0.471 176.151 176.600 0.037 0.000 0.971 35 K CA -0.947 55.353 56.287 0.021 0.000 0.834 35 K CB 2.821 35.303 32.500 -0.030 0.000 1.181 35 K HN 0.031 nan 8.250 nan 0.000 0.435 36 V N 1.489 121.424 119.914 0.035 0.000 2.448 36 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 36 V C -0.637 175.450 176.094 -0.012 0.000 1.025 36 V CA -0.868 61.433 62.300 0.002 0.000 0.859 36 V CB 1.401 33.228 31.823 0.007 0.000 0.988 36 V HN 0.900 nan 8.190 nan 0.000 0.431 37 A N 3.282 126.082 122.820 -0.033 0.000 2.324 37 A HA 0.839 5.159 4.320 -0.000 0.000 0.330 37 A C -0.132 177.462 177.584 0.017 0.000 1.165 37 A CA -0.505 51.559 52.037 0.045 0.000 0.813 37 A CB 1.641 20.734 19.000 0.156 0.000 1.197 37 A HN 0.756 nan 8.150 nan 0.000 0.484 38 S N 1.185 116.919 115.700 0.057 0.000 2.596 38 S HA 0.563 5.033 4.470 -0.000 0.000 0.318 38 S C -1.268 173.150 174.600 -0.303 0.000 1.097 38 S CA -0.387 57.838 58.200 0.042 0.000 1.080 38 S CB 0.686 64.055 63.200 0.283 0.000 0.991 38 S HN 0.794 nan 8.310 nan 0.000 0.471 39 V N 5.570 125.353 119.914 -0.219 0.000 2.357 39 V HA 0.361 4.481 4.120 -0.000 0.000 0.281 39 V C 0.762 176.502 176.094 -0.589 0.000 1.015 39 V CA -0.753 61.293 62.300 -0.424 0.000 0.827 39 V CB 1.049 32.743 31.823 -0.214 0.000 1.018 39 V HN 0.999 nan 8.190 nan 0.000 0.432 40 T N 1.184 115.074 114.554 -1.105 0.000 2.795 40 T HA 0.406 4.756 4.350 -0.000 0.000 0.314 40 T C 1.279 175.771 174.700 -0.348 0.000 1.069 40 T CA 0.587 62.042 62.100 -1.074 0.000 1.071 40 T CB 1.029 69.262 68.868 -1.058 0.000 0.988 40 T HN 1.988 nan 8.240 nan 0.000 0.543 41 G N 0.968 109.715 108.800 -0.088 0.000 2.283 41 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 41 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 41 G C 0.527 175.473 174.900 0.077 0.000 1.029 41 G CA 0.595 45.712 45.100 0.029 0.000 0.840 41 G HN 1.764 nan 8.290 nan 0.000 0.505 42 S N -0.972 114.820 115.700 0.154 0.000 2.582 42 S HA 0.355 4.825 4.470 -0.000 0.000 0.234 42 S C 1.985 176.750 174.600 0.275 0.000 0.961 42 S CA 0.795 59.124 58.200 0.215 0.000 0.953 42 S CB 0.437 63.768 63.200 0.218 0.000 0.800 42 S HN 1.056 nan 8.310 nan 0.000 0.471 43 S N 0.796 116.621 115.700 0.208 0.000 2.423 43 S HA 0.361 4.831 4.470 -0.000 0.000 0.231 43 S C 1.109 175.669 174.600 -0.066 0.000 1.014 43 S CA 0.492 58.742 58.200 0.084 0.000 0.965 43 S CB -0.327 62.966 63.200 0.156 0.000 0.785 43 S HN 0.838 nan 8.310 nan 0.000 0.495 44 G N -1.112 107.715 108.800 0.045 0.000 2.706 44 G HA2 0.574 4.534 3.960 -0.000 0.000 0.307 44 G HA3 0.574 4.534 3.960 -0.000 0.000 0.307 44 G C 0.234 175.238 174.900 0.172 0.000 1.307 44 G CA -0.078 45.046 45.100 0.039 0.000 0.790 44 G HN 0.970 nan 8.290 nan 0.000 0.503 45 G N -0.570 108.320 108.800 0.151 0.000 2.614 45 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.303 45 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.303 45 G C 1.299 176.254 174.900 0.091 0.000 1.270 45 G CA 0.843 46.013 45.100 0.116 0.000 0.988 45 G HN 1.135 nan 8.290 nan 0.000 0.551 46 I N 1.532 122.115 120.570 0.021 0.000 2.202 46 I HA -0.044 4.126 4.170 -0.000 0.000 0.242 46 I C 3.180 179.193 176.117 -0.173 0.000 1.091 46 I CA 1.862 63.118 61.300 -0.073 0.000 1.368 46 I CB -0.864 37.097 38.000 -0.064 0.000 1.058 46 I HN 0.665 nan 8.210 nan 0.000 0.410 47 G N 0.621 109.350 108.800 -0.118 0.000 2.469 47 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 47 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 47 G C 1.565 176.427 174.900 -0.062 0.000 1.150 47 G CA 0.628 45.640 45.100 -0.147 0.000 0.763 47 G HN 0.619 nan 8.290 nan 0.000 0.561 48 W N 1.594 122.825 121.300 -0.115 0.000 2.381 48 W HA -0.017 4.643 4.660 0.000 0.000 0.301 48 W C 2.524 178.983 176.519 -0.100 0.000 1.205 48 W CA 1.428 58.730 57.345 -0.071 0.000 1.285 48 W CB -0.156 29.287 29.460 -0.028 0.000 1.133 48 W HN 0.323 nan 8.180 nan 0.000 0.521 49 A N 0.716 123.323 122.820 -0.355 0.000 1.908 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 49 A C 2.039 179.317 177.584 -0.510 0.000 1.181 49 A CA 2.349 54.111 52.037 -0.459 0.000 0.627 49 A CB -1.171 17.689 19.000 -0.233 0.000 0.818 49 A HN 0.172 nan 8.150 nan 0.000 0.445 50 V N -0.170 119.408 119.914 -0.561 0.000 2.407 50 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 50 V C 3.015 178.635 176.094 -0.789 0.000 1.055 50 V CA 1.863 63.682 62.300 -0.800 0.000 1.049 50 V CB -1.319 29.850 31.823 -1.090 0.000 0.662 50 V HN 0.624 nan 8.190 nan 0.000 0.455 51 A N -0.114 122.388 122.820 -0.531 0.000 1.858 51 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 51 A C 2.299 179.664 177.584 -0.365 0.000 1.190 51 A CA 2.030 53.875 52.037 -0.319 0.000 0.617 51 A CB -0.555 18.408 19.000 -0.061 0.000 0.827 51 A HN 0.604 nan 8.150 nan 0.000 0.443 52 E N -0.217 119.576 120.200 -0.679 0.000 2.077 52 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 52 E C 2.125 178.472 176.600 -0.422 0.000 0.989 52 E CA 1.105 57.143 56.400 -0.603 0.000 0.800 52 E CB -0.275 28.935 29.700 -0.816 0.000 0.746 52 E HN 0.533 nan 8.360 nan 0.000 0.452 53 A N 0.548 123.156 122.820 -0.355 0.000 1.865 53 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 53 A C 2.058 179.632 177.584 -0.017 0.000 1.191 53 A CA 1.566 53.489 52.037 -0.189 0.000 0.623 53 A CB -1.259 17.655 19.000 -0.144 0.000 0.826 53 A HN 0.536 nan 8.150 nan 0.000 0.444 54 Y N -0.381 119.815 120.300 -0.172 0.000 2.193 54 Y HA -0.272 4.278 4.550 -0.000 0.000 0.285 54 Y C 2.995 178.810 175.900 -0.142 0.000 1.166 54 Y CA 0.421 58.452 58.100 -0.115 0.000 1.181 54 Y CB -0.245 38.164 38.460 -0.084 0.000 0.976 54 Y HN 0.435 nan 8.280 nan 0.000 0.520 55 A N 0.354 123.140 122.820 -0.056 0.000 1.873 55 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 55 A C 2.006 179.350 177.584 -0.400 0.000 1.186 55 A CA 1.687 53.617 52.037 -0.177 0.000 0.616 55 A CB -0.782 18.114 19.000 -0.174 0.000 0.823 55 A HN 0.504 nan 8.150 nan 0.000 0.442 56 Q N -0.564 118.845 119.800 -0.652 0.000 2.181 56 Q HA -0.120 4.220 4.340 -0.000 0.000 0.205 56 Q C 2.118 178.008 176.000 -0.184 0.000 0.980 56 Q CA 1.354 56.840 55.803 -0.529 0.000 0.862 56 Q CB -0.405 28.084 28.738 -0.415 0.000 0.905 56 Q HN 0.678 nan 8.270 nan 0.000 0.429 57 A N 0.032 122.791 122.820 -0.102 0.000 2.206 57 A HA 0.233 4.553 4.320 -0.000 0.000 0.211 57 A C 1.482 179.057 177.584 -0.015 0.000 1.158 57 A CA 0.893 52.918 52.037 -0.021 0.000 0.761 57 A CB -0.255 18.757 19.000 0.020 0.000 0.801 57 A HN 0.486 nan 8.150 nan 0.000 0.473 58 G N -2.585 106.199 108.800 -0.026 0.000 2.134 58 G HA2 0.187 4.147 3.960 -0.000 0.000 0.209 58 G HA3 0.187 4.147 3.960 -0.000 0.000 0.209 58 G C 0.217 175.134 174.900 0.028 0.000 0.993 58 G CA 0.133 45.240 45.100 0.011 0.000 0.669 58 G HN 1.503 nan 8.290 nan 0.000 0.519 59 A N 0.076 122.908 122.820 0.021 0.000 2.303 59 A HA 0.657 4.977 4.320 -0.000 0.000 0.317 59 A C 0.014 177.657 177.584 0.100 0.000 1.149 59 A CA -0.376 51.685 52.037 0.040 0.000 0.822 59 A CB 0.662 19.655 19.000 -0.013 0.000 1.131 59 A HN 0.181 nan 8.150 nan 0.000 0.493 60 D N 0.962 121.446 120.400 0.142 0.000 2.390 60 D HA 0.373 5.013 4.640 -0.000 0.000 0.249 60 D C -0.392 175.963 176.300 0.092 0.000 1.144 60 D CA 0.466 54.603 54.000 0.227 0.000 0.880 60 D CB 1.273 42.312 40.800 0.399 0.000 1.182 60 D HN 0.119 nan 8.370 nan 0.000 0.451 61 V N 1.269 121.269 119.914 0.143 0.000 2.555 61 V HA 0.587 4.707 4.120 -0.000 0.000 0.302 61 V C -0.009 176.138 176.094 0.088 0.000 1.038 61 V CA -0.964 61.389 62.300 0.088 0.000 0.887 61 V CB 1.834 33.760 31.823 0.172 0.000 0.991 61 V HN 0.660 nan 8.190 nan 0.000 0.434 62 A N 6.428 129.240 122.820 -0.014 0.000 2.322 62 A HA 0.771 5.091 4.320 -0.000 0.000 0.327 62 A C -0.297 177.538 177.584 0.417 0.000 1.394 62 A CA -0.445 51.705 52.037 0.187 0.000 0.921 62 A CB 0.061 19.003 19.000 -0.096 0.000 1.153 62 A HN 0.950 nan 8.150 nan 0.000 0.523 63 I N -1.527 119.350 120.570 0.512 0.000 2.499 63 I HA 0.813 4.983 4.170 -0.000 0.000 0.296 63 I C -0.910 175.616 176.117 0.682 0.000 0.992 63 I CA -0.794 60.840 61.300 0.556 0.000 1.297 63 I CB 0.902 39.176 38.000 0.456 0.000 1.410 63 I HN 0.525 nan 8.210 nan 0.000 0.507 64 W N 5.370 126.822 121.300 0.253 0.000 2.706 64 W HA 0.692 5.352 4.660 -0.000 0.000 0.346 64 W C -0.714 175.968 176.519 0.271 0.000 1.071 64 W CA -0.790 56.685 57.345 0.216 0.000 1.206 64 W CB 0.868 30.386 29.460 0.096 0.000 1.413 64 W HN 0.603 nan 8.180 nan 0.000 0.542 65 Y N -0.886 119.607 120.300 0.321 0.000 2.670 65 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 65 Y C -0.368 175.629 175.900 0.162 0.000 1.185 65 Y CA -1.282 56.943 58.100 0.208 0.000 1.053 65 Y CB 1.256 39.812 38.460 0.159 0.000 1.298 65 Y HN 0.572 nan 8.280 nan 0.000 0.459 66 N N -0.910 117.942 118.700 0.254 0.000 2.575 66 N HA -0.008 4.732 4.740 -0.000 0.000 0.258 66 N C 1.107 176.730 175.510 0.189 0.000 1.019 66 N CA 0.736 53.847 53.050 0.102 0.000 0.909 66 N CB 0.848 39.347 38.487 0.020 0.000 1.728 66 N HN 0.620 nan 8.380 nan 0.000 0.604 67 S N -0.433 115.398 115.700 0.219 0.000 2.339 67 S HA 0.063 4.533 4.470 -0.000 0.000 0.213 67 S C -0.092 174.615 174.600 0.178 0.000 1.033 67 S CA 0.654 58.967 58.200 0.188 0.000 0.950 67 S CB -0.332 63.021 63.200 0.256 0.000 0.893 67 S HN 0.329 nan 8.310 nan 0.000 0.492 68 H N 2.671 121.848 119.070 0.178 0.000 2.800 68 H HA 0.326 4.882 4.556 0.000 0.000 0.291 68 H C -2.425 172.838 175.328 -0.109 0.000 1.076 68 H CA -1.680 54.402 56.048 0.056 0.000 1.452 68 H CB 0.551 30.331 29.762 0.030 0.000 1.461 68 H HN 0.307 nan 8.280 nan 0.000 0.488 69 P HA -0.014 nan 4.420 nan 0.000 0.261 69 P C -0.155 176.778 177.300 -0.611 0.000 1.203 69 P CA 0.095 62.882 63.100 -0.521 0.000 0.767 69 P CB 0.674 32.247 31.700 -0.211 0.000 0.785 70 A N 3.322 125.478 122.820 -1.107 0.000 2.500 70 A HA 0.062 4.382 4.320 -0.000 0.000 0.267 70 A C 1.520 178.926 177.584 -0.298 0.000 1.290 70 A CA -0.111 51.606 52.037 -0.532 0.000 0.928 70 A CB -0.372 18.438 19.000 -0.317 0.000 1.066 70 A HN 0.351 nan 8.150 nan 0.000 0.516 71 D N 0.774 121.001 120.400 -0.288 0.000 2.149 71 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 71 D C 1.396 177.658 176.300 -0.062 0.000 0.990 71 D CA 1.261 55.191 54.000 -0.116 0.000 0.839 71 D CB 0.033 40.775 40.800 -0.097 0.000 0.948 71 D HN 0.634 nan 8.370 nan 0.000 0.460 72 E N 0.564 120.707 120.200 -0.095 0.000 2.204 72 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 72 E C 2.003 178.574 176.600 -0.050 0.000 0.989 72 E CA 0.517 56.880 56.400 -0.062 0.000 0.824 72 E CB 0.175 29.823 29.700 -0.087 0.000 0.756 72 E HN 0.196 nan 8.360 nan 0.000 0.477 73 K N 0.613 120.940 120.400 -0.123 0.000 2.062 73 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 73 K C 2.156 178.849 176.600 0.154 0.000 1.051 73 K CA 0.925 57.114 56.287 -0.164 0.000 0.941 73 K CB -0.233 32.012 32.500 -0.425 0.000 0.719 73 K HN 0.040 nan 8.250 nan 0.000 0.440 74 A N 1.844 124.756 122.820 0.153 0.000 1.902 74 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 74 A C 2.068 179.781 177.584 0.215 0.000 1.181 74 A CA 1.590 53.768 52.037 0.235 0.000 0.623 74 A CB -0.433 18.682 19.000 0.192 0.000 0.818 74 A HN 0.371 nan 8.150 nan 0.000 0.443 75 E N -1.427 118.860 120.200 0.146 0.000 2.085 75 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 75 E C 1.928 178.613 176.600 0.143 0.000 0.994 75 E CA 1.397 57.867 56.400 0.117 0.000 0.801 75 E CB -0.330 29.413 29.700 0.072 0.000 0.743 75 E HN 0.860 nan 8.360 nan 0.000 0.453 76 H N 0.995 120.120 119.070 0.092 0.000 2.289 76 H HA -0.146 4.410 4.556 -0.000 0.000 0.296 76 H C 1.987 177.396 175.328 0.136 0.000 1.091 76 H CA 1.904 58.017 56.048 0.108 0.000 1.274 76 H CB -0.270 29.586 29.762 0.157 0.000 1.364 76 H HN 0.049 nan 8.280 nan 0.000 0.490 77 L N -0.171 121.231 121.223 0.298 0.000 2.079 77 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 77 L C 2.796 179.775 176.870 0.182 0.000 1.081 77 L CA 1.820 56.858 54.840 0.331 0.000 0.752 77 L CB -0.542 41.783 42.059 0.443 0.000 0.896 77 L HN 0.458 nan 8.230 nan 0.000 0.433 78 Q N -0.001 119.878 119.800 0.131 0.000 2.079 78 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 78 Q C 2.223 178.213 176.000 -0.017 0.000 0.974 78 Q CA 1.226 57.070 55.803 0.069 0.000 0.840 78 Q CB 0.250 29.034 28.738 0.076 0.000 0.898 78 Q HN 0.306 nan 8.270 nan 0.000 0.430 79 K N -0.482 119.883 120.400 -0.058 0.000 2.062 79 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 79 K C 2.079 178.563 176.600 -0.194 0.000 1.051 79 K CA 1.627 57.853 56.287 -0.101 0.000 0.941 79 K CB -0.486 31.964 32.500 -0.082 0.000 0.719 79 K HN 0.226 nan 8.250 nan 0.000 0.440 80 T N 0.282 114.609 114.554 -0.378 0.000 2.904 80 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 80 T C 1.364 175.699 174.700 -0.608 0.000 1.059 80 T CA 1.133 62.842 62.100 -0.650 0.000 1.137 80 T CB -0.146 68.008 68.868 -1.190 0.000 0.879 80 T HN 0.273 nan 8.240 nan 0.000 0.467 81 Y N -0.193 120.074 120.300 -0.055 0.000 2.453 81 Y HA 0.442 4.992 4.550 -0.000 0.000 0.247 81 Y C 1.630 177.519 175.900 -0.018 0.000 1.124 81 Y CA -0.487 57.598 58.100 -0.026 0.000 1.243 81 Y CB 0.613 39.068 38.460 -0.009 0.000 1.213 81 Y HN 0.223 nan 8.280 nan 0.000 0.523 82 G N 1.899 110.736 108.800 0.062 0.000 2.314 82 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.292 82 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.292 82 G C -0.319 174.583 174.900 0.003 0.000 1.059 82 G CA 0.374 45.481 45.100 0.010 0.000 0.982 82 G HN 0.438 nan 8.290 nan 0.000 0.505 83 V N -3.803 116.128 119.914 0.027 0.000 2.962 83 V HA 0.760 4.880 4.120 -0.000 0.000 0.313 83 V C 0.118 176.228 176.094 0.027 0.000 1.099 83 V CA -1.899 60.431 62.300 0.050 0.000 0.971 83 V CB 1.687 33.602 31.823 0.153 0.000 1.028 83 V HN 0.309 nan 8.190 nan 0.000 0.430 84 H N 1.552 120.754 119.070 0.220 0.000 2.934 84 H HA 0.630 5.186 4.556 0.000 0.000 0.273 84 H C 0.188 175.778 175.328 0.436 0.000 1.121 84 H CA 0.829 57.030 56.048 0.255 0.000 1.451 84 H CB 0.960 30.838 29.762 0.194 0.000 1.469 84 H HN 0.880 nan 8.280 nan 0.000 0.476 85 S N 3.594 119.564 115.700 0.450 0.000 2.536 85 S HA 0.564 5.034 4.470 -0.000 0.000 0.298 85 S C -0.950 173.913 174.600 0.437 0.000 1.083 85 S CA -0.873 57.618 58.200 0.484 0.000 0.995 85 S CB 0.918 64.334 63.200 0.360 0.000 1.058 85 S HN 0.679 nan 8.310 nan 0.000 0.488 86 K N 1.546 122.263 120.400 0.529 0.000 2.551 86 K HA 0.687 5.007 4.320 -0.000 0.000 0.269 86 K C -1.490 175.281 176.600 0.285 0.000 0.949 86 K CA -0.716 55.751 56.287 0.300 0.000 0.849 86 K CB 1.835 34.441 32.500 0.177 0.000 1.411 86 K HN 0.709 nan 8.250 nan 0.000 0.432 87 A N 2.047 124.898 122.820 0.051 0.000 2.306 87 A HA 0.713 5.033 4.320 -0.000 0.000 0.330 87 A C -1.721 175.813 177.584 -0.084 0.000 1.146 87 A CA -0.392 51.763 52.037 0.197 0.000 0.827 87 A CB 0.431 19.571 19.000 0.234 0.000 1.178 87 A HN 0.578 nan 8.150 nan 0.000 0.490 88 Y N 0.422 120.840 120.300 0.197 0.000 2.315 88 Y HA 0.333 4.883 4.550 -0.000 0.000 0.324 88 Y C 0.127 175.670 175.900 -0.596 0.000 1.062 88 Y CA -0.639 57.366 58.100 -0.159 0.000 1.159 88 Y CB 1.883 40.130 38.460 -0.357 0.000 1.145 88 Y HN 0.706 nan 8.280 nan 0.000 0.442 89 K N 3.262 123.266 120.400 -0.660 0.000 2.382 89 K HA 0.403 4.723 4.320 -0.000 0.000 0.286 89 K C -0.825 175.545 176.600 -0.384 0.000 1.062 89 K CA 0.157 55.919 56.287 -0.875 0.000 1.000 89 K CB 0.044 32.265 32.500 -0.465 0.000 0.954 89 K HN 0.763 nan 8.250 nan 0.000 0.470 90 C N 4.273 123.394 119.300 -0.298 0.000 2.994 90 C HA 0.429 4.889 4.460 -0.000 0.000 0.305 90 C C -1.204 173.788 174.990 0.003 0.000 1.251 90 C CA -0.932 58.014 59.018 -0.121 0.000 1.478 90 C CB 1.442 29.087 27.740 -0.157 0.000 1.922 90 C HN 1.005 nan 8.230 nan 0.000 0.472 91 N N 4.236 122.958 118.700 0.036 0.000 2.558 91 N HA 0.223 4.963 4.740 -0.000 0.000 0.242 91 N C 0.728 176.316 175.510 0.130 0.000 0.979 91 N CA -0.258 52.830 53.050 0.063 0.000 0.931 91 N CB 1.035 39.535 38.487 0.022 0.000 1.122 91 N HN 0.892 nan 8.380 nan 0.000 0.508 92 I N 3.144 123.820 120.570 0.176 0.000 2.335 92 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 92 I C 1.837 178.108 176.117 0.256 0.000 1.129 92 I CA 1.400 62.843 61.300 0.239 0.000 1.402 92 I CB 0.194 38.306 38.000 0.187 0.000 1.069 92 I HN 0.550 nan 8.210 nan 0.000 0.424 93 S N -0.871 114.943 115.700 0.190 0.000 2.515 93 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 93 S C 0.788 175.548 174.600 0.268 0.000 0.987 93 S CA 0.054 58.399 58.200 0.243 0.000 0.936 93 S CB -0.403 62.877 63.200 0.133 0.000 0.766 93 S HN 0.432 nan 8.310 nan 0.000 0.528 94 D N 2.443 122.927 120.400 0.139 0.000 2.313 94 D HA 0.330 4.970 4.640 -0.000 0.000 0.239 94 D C -1.898 174.324 176.300 -0.129 0.000 1.142 94 D CA -2.538 51.463 54.000 0.001 0.000 0.847 94 D CB 1.713 42.514 40.800 0.001 0.000 1.082 94 D HN -0.062 nan 8.370 nan 0.000 0.480 95 P HA -0.125 nan 4.420 nan 0.000 0.215 95 P C 1.218 178.372 177.300 -0.242 0.000 1.153 95 P CA 1.173 63.885 63.100 -0.647 0.000 0.853 95 P CB 0.395 31.630 31.700 -0.776 0.000 0.788 96 K N -0.524 119.777 120.400 -0.165 0.000 2.032 96 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 96 K C 2.405 178.969 176.600 -0.059 0.000 1.048 96 K CA 1.666 57.899 56.287 -0.091 0.000 0.927 96 K CB -0.838 31.620 32.500 -0.071 0.000 0.712 96 K HN 0.057 nan 8.250 nan 0.000 0.441 97 S N 0.565 116.238 115.700 -0.045 0.000 2.356 97 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 97 S C 2.047 176.638 174.600 -0.016 0.000 1.032 97 S CA 1.152 59.335 58.200 -0.029 0.000 1.005 97 S CB -0.141 63.056 63.200 -0.006 0.000 0.867 97 S HN 0.074 nan 8.310 nan 0.000 0.449 98 V N 1.614 121.558 119.914 0.050 0.000 2.261 98 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 98 V C 2.514 178.644 176.094 0.060 0.000 1.047 98 V CA 2.356 64.745 62.300 0.148 0.000 1.015 98 V CB -0.780 31.201 31.823 0.264 0.000 0.642 98 V HN 0.596 nan 8.190 nan 0.000 0.446 99 E N -0.133 120.075 120.200 0.013 0.000 2.085 99 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 99 E C 2.167 178.741 176.600 -0.042 0.000 0.994 99 E CA 1.804 58.195 56.400 -0.015 0.000 0.801 99 E CB -0.075 29.611 29.700 -0.023 0.000 0.743 99 E HN 0.716 nan 8.360 nan 0.000 0.453 100 E N -0.442 119.727 120.200 -0.051 0.000 2.023 100 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 100 E C 2.198 178.739 176.600 -0.098 0.000 1.003 100 E CA 1.897 58.260 56.400 -0.061 0.000 0.809 100 E CB -0.175 29.492 29.700 -0.055 0.000 0.755 100 E HN 0.280 nan 8.360 nan 0.000 0.449 101 T N 1.449 115.903 114.554 -0.166 0.000 2.684 101 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 101 T C 2.035 176.524 174.700 -0.352 0.000 1.036 101 T CA 1.109 63.002 62.100 -0.345 0.000 1.148 101 T CB -0.258 68.216 68.868 -0.656 0.000 0.863 101 T HN 0.088 nan 8.240 nan 0.000 0.436 102 I N 0.659 121.123 120.570 -0.176 0.000 2.163 102 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 102 I C 2.841 178.905 176.117 -0.088 0.000 1.081 102 I CA 0.949 62.206 61.300 -0.072 0.000 1.353 102 I CB -0.381 37.624 38.000 0.008 0.000 1.054 102 I HN 0.195 nan 8.210 nan 0.000 0.407 103 S N -0.027 115.626 115.700 -0.078 0.000 2.359 103 S HA -0.307 4.163 4.470 -0.000 0.000 0.224 103 S C 1.970 176.547 174.600 -0.038 0.000 1.035 103 S CA 1.885 60.051 58.200 -0.057 0.000 1.018 103 S CB -0.212 62.958 63.200 -0.050 0.000 0.876 103 S HN 0.360 nan 8.310 nan 0.000 0.448 104 Q N 1.118 120.890 119.800 -0.047 0.000 2.061 104 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 104 Q C 2.133 178.151 176.000 0.030 0.000 0.984 104 Q CA 1.992 57.798 55.803 0.006 0.000 0.846 104 Q CB -0.566 28.199 28.738 0.045 0.000 0.902 104 Q HN 0.622 nan 8.270 nan 0.000 0.421 105 Q N -0.206 119.529 119.800 -0.109 0.000 2.152 105 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 105 Q C 2.024 178.141 176.000 0.194 0.000 0.985 105 Q CA 1.672 57.469 55.803 -0.010 0.000 0.863 105 Q CB -0.160 28.439 28.738 -0.231 0.000 0.904 105 Q HN 0.537 nan 8.270 nan 0.000 0.422 106 E N 0.759 121.005 120.200 0.077 0.000 2.077 106 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 106 E C 1.688 178.340 176.600 0.086 0.000 0.989 106 E CA 0.999 57.449 56.400 0.082 0.000 0.800 106 E CB 0.174 29.882 29.700 0.013 0.000 0.746 106 E HN 0.231 nan 8.360 nan 0.000 0.452 107 K N 0.363 120.795 120.400 0.054 0.000 2.032 107 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 107 K C 1.850 178.462 176.600 0.020 0.000 1.048 107 K CA 1.703 58.008 56.287 0.030 0.000 0.927 107 K CB -0.116 32.395 32.500 0.018 0.000 0.712 107 K HN 0.124 nan 8.250 nan 0.000 0.441 108 D N -0.359 120.065 120.400 0.040 0.000 2.178 108 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 108 D C 1.346 177.478 176.300 -0.279 0.000 0.974 108 D CA 1.180 55.111 54.000 -0.116 0.000 0.841 108 D CB 0.006 40.752 40.800 -0.090 0.000 0.953 108 D HN 0.159 nan 8.370 nan 0.000 0.478 109 F N -1.471 118.504 119.950 0.042 0.000 2.724 109 F HA 0.321 4.848 4.527 -0.000 0.000 0.306 109 F C 2.001 177.818 175.800 0.028 0.000 1.100 109 F CA 0.335 58.361 58.000 0.043 0.000 1.255 109 F CB 1.087 40.137 39.000 0.084 0.000 1.072 109 F HN 0.056 nan 8.300 nan 0.000 0.589 110 G N -0.036 108.864 108.800 0.166 0.000 2.527 110 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 110 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 110 G C 0.512 175.472 174.900 0.099 0.000 1.177 110 G CA 0.381 45.540 45.100 0.099 0.000 0.695 110 G HN 0.458 nan 8.290 nan 0.000 0.517 111 T N -0.372 114.265 114.554 0.138 0.000 2.739 111 T HA 0.639 4.989 4.350 -0.000 0.000 0.303 111 T C -1.748 173.028 174.700 0.126 0.000 1.389 111 T CA -0.198 61.968 62.100 0.109 0.000 1.001 111 T CB 1.425 70.346 68.868 0.089 0.000 1.436 111 T HN 0.742 nan 8.240 nan 0.000 0.500 112 I N 2.576 123.222 120.570 0.126 0.000 2.418 112 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 112 I C 0.347 176.641 176.117 0.295 0.000 1.008 112 I CA -0.628 60.771 61.300 0.166 0.000 1.104 112 I CB 1.955 40.048 38.000 0.156 0.000 1.264 112 I HN 0.681 nan 8.210 nan 0.000 0.438 113 D N 4.244 124.779 120.400 0.224 0.000 2.323 113 D HA 0.115 4.755 4.640 -0.000 0.000 0.218 113 D C 0.217 176.624 176.300 0.179 0.000 0.973 113 D CA 1.193 55.294 54.000 0.168 0.000 0.890 113 D CB 1.153 41.980 40.800 0.046 0.000 1.011 113 D HN 0.156 nan 8.370 nan 0.000 0.499 114 V N 1.233 121.278 119.914 0.219 0.000 2.638 114 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 114 V C -1.200 175.124 176.094 0.384 0.000 1.052 114 V CA -0.876 61.557 62.300 0.223 0.000 0.885 114 V CB 2.522 34.336 31.823 -0.014 0.000 0.999 114 V HN -0.061 nan 8.190 nan 0.000 0.424 115 F N 4.478 124.622 119.950 0.324 0.000 2.529 115 F HA 0.765 5.292 4.527 -0.000 0.000 0.320 115 F C -0.594 175.319 175.800 0.189 0.000 1.118 115 F CA -0.574 57.568 58.000 0.237 0.000 0.915 115 F CB 1.966 41.101 39.000 0.224 0.000 1.161 115 F HN 0.254 nan 8.300 nan 0.000 0.445 116 V N 5.623 125.266 119.914 -0.452 0.000 2.349 116 V HA 0.577 4.697 4.120 -0.000 0.000 0.284 116 V C -0.110 175.705 176.094 -0.465 0.000 1.014 116 V CA -0.867 61.294 62.300 -0.231 0.000 0.826 116 V CB 1.084 32.824 31.823 -0.139 0.000 1.009 116 V HN 0.924 nan 8.190 nan 0.000 0.431 117 A N 3.740 126.511 122.820 -0.082 0.000 2.415 117 A HA 0.453 4.773 4.320 -0.000 0.000 0.309 117 A C 0.657 178.203 177.584 -0.062 0.000 1.356 117 A CA -0.277 51.745 52.037 -0.026 0.000 0.998 117 A CB -0.243 18.880 19.000 0.206 0.000 1.145 117 A HN 0.731 nan 8.150 nan 0.000 0.545 118 N N 2.189 120.798 118.700 -0.152 0.000 2.273 118 N HA 0.142 4.882 4.740 -0.000 0.000 0.231 118 N C 1.550 177.024 175.510 -0.060 0.000 1.134 118 N CA 0.682 53.673 53.050 -0.099 0.000 0.856 118 N CB 0.749 39.146 38.487 -0.149 0.000 1.068 118 N HN 0.722 nan 8.380 nan 0.000 0.510 119 A N 0.557 123.349 122.820 -0.046 0.000 1.903 119 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 119 A C 2.188 179.774 177.584 0.004 0.000 1.191 119 A CA 2.119 54.146 52.037 -0.017 0.000 0.638 119 A CB -0.986 18.010 19.000 -0.007 0.000 0.823 119 A HN 0.330 nan 8.150 nan 0.000 0.451 120 G N -1.013 107.789 108.800 0.002 0.000 2.534 120 G HA2 0.087 4.047 3.960 -0.000 0.000 0.217 120 G HA3 0.087 4.047 3.960 -0.000 0.000 0.217 120 G C 1.053 175.945 174.900 -0.014 0.000 1.128 120 G CA 1.351 46.454 45.100 0.005 0.000 0.784 120 G HN 1.190 nan 8.290 nan 0.000 0.542 121 V N -2.271 117.638 119.914 -0.008 0.000 3.176 121 V HA 0.385 4.505 4.120 -0.000 0.000 0.332 121 V C 0.090 176.200 176.094 0.026 0.000 1.414 121 V CA -0.305 61.992 62.300 -0.005 0.000 1.133 121 V CB -0.112 31.706 31.823 -0.008 0.000 1.088 121 V HN -0.025 nan 8.190 nan 0.000 0.473 122 T N 1.471 116.051 114.554 0.043 0.000 2.794 122 T HA 0.272 4.622 4.350 -0.000 0.000 0.280 122 T C -0.275 174.518 174.700 0.155 0.000 0.987 122 T CA -0.324 61.826 62.100 0.084 0.000 0.993 122 T CB 1.044 69.941 68.868 0.049 0.000 0.939 122 T HN 0.552 nan 8.240 nan 0.000 0.449 123 W N 5.084 126.401 121.300 0.029 0.000 7.558 123 W HA -0.186 4.474 4.660 -0.000 0.000 0.424 123 W C -0.285 176.275 176.519 0.068 0.000 1.456 123 W CA 1.600 58.974 57.345 0.048 0.000 1.202 123 W CB -1.439 28.045 29.460 0.039 0.000 2.718 123 W HN 0.865 nan 8.180 nan 0.000 1.554 133 N N -1.520 117.121 118.700 -0.098 0.000 2.357 133 N HA 0.060 4.800 4.740 -0.000 0.000 0.260 133 N C 0.847 176.265 175.510 -0.154 0.000 1.035 133 N CA 0.103 53.039 53.050 -0.189 0.000 0.839 133 N CB 0.176 38.438 38.487 -0.374 0.000 1.723 133 N HN 0.022 nan 8.380 nan 0.000 0.617 134 Y N 1.122 121.452 120.300 0.048 0.000 2.337 134 Y HA 0.047 4.597 4.550 -0.000 0.000 0.293 134 Y C 1.279 177.249 175.900 0.117 0.000 1.123 134 Y CA 0.894 59.034 58.100 0.066 0.000 1.201 134 Y CB 0.088 38.561 38.460 0.021 0.000 1.011 134 Y HN 0.123 nan 8.280 nan 0.000 0.545 135 D N -0.398 120.126 120.400 0.205 0.000 2.117 135 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 135 D C 2.199 178.565 176.300 0.110 0.000 0.987 135 D CA 1.409 55.493 54.000 0.140 0.000 0.829 135 D CB -0.673 40.181 40.800 0.090 0.000 0.961 135 D HN 0.154 nan 8.370 nan 0.000 0.460 136 S N -0.197 115.556 115.700 0.089 0.000 2.365 136 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 136 S C 1.623 176.252 174.600 0.049 0.000 1.039 136 S CA 1.253 59.479 58.200 0.044 0.000 1.033 136 S CB -0.410 62.809 63.200 0.031 0.000 0.887 136 S HN 0.491 nan 8.310 nan 0.000 0.447 137 W N 1.909 123.184 121.300 -0.042 0.000 2.355 137 W HA -0.133 4.527 4.660 0.000 0.000 0.309 137 W C 1.705 178.206 176.519 -0.030 0.000 1.206 137 W CA 1.637 58.958 57.345 -0.039 0.000 1.284 137 W CB -1.023 28.450 29.460 0.023 0.000 1.145 137 W HN 0.422 nan 8.180 nan 0.000 0.502 138 N N 0.174 119.012 118.700 0.230 0.000 2.188 138 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 138 N C 1.791 177.302 175.510 0.001 0.000 1.018 138 N CA 1.915 55.045 53.050 0.134 0.000 0.858 138 N CB -0.217 38.375 38.487 0.175 0.000 0.989 138 N HN 0.073 nan 8.380 nan 0.000 0.426 139 K N 0.547 120.939 120.400 -0.013 0.000 2.001 139 K HA -0.007 4.313 4.320 -0.000 0.000 0.208 139 K C 1.880 178.420 176.600 -0.099 0.000 1.048 139 K CA 0.908 57.173 56.287 -0.037 0.000 0.932 139 K CB -0.115 32.371 32.500 -0.023 0.000 0.715 139 K HN 0.139 nan 8.250 nan 0.000 0.437 140 I N 1.238 121.694 120.570 -0.190 0.000 2.208 140 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 140 I C 2.110 178.066 176.117 -0.268 0.000 1.097 140 I CA 0.954 62.087 61.300 -0.278 0.000 1.363 140 I CB -0.288 37.392 38.000 -0.534 0.000 1.051 140 I HN 0.157 nan 8.210 nan 0.000 0.413 141 I N 0.188 120.547 120.570 -0.350 0.000 2.179 141 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 141 I C 2.667 178.690 176.117 -0.156 0.000 1.088 141 I CA 1.564 62.683 61.300 -0.302 0.000 1.357 141 I CB -1.258 36.543 38.000 -0.332 0.000 1.051 141 I HN 0.152 nan 8.210 nan 0.000 0.409 142 S N 0.332 115.975 115.700 -0.094 0.000 2.402 142 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 142 S C 2.159 176.746 174.600 -0.021 0.000 1.021 142 S CA 0.862 59.045 58.200 -0.028 0.000 0.974 142 S CB -0.019 63.201 63.200 0.033 0.000 0.800 142 S HN 0.222 nan 8.310 nan 0.000 0.484 143 V N 1.630 121.526 119.914 -0.031 0.000 2.300 143 V HA -0.059 4.061 4.120 -0.000 0.000 0.241 143 V C 1.762 177.840 176.094 -0.026 0.000 1.034 143 V CA 1.589 63.884 62.300 -0.009 0.000 1.021 143 V CB -0.576 31.246 31.823 -0.002 0.000 0.662 143 V HN 0.301 nan 8.190 nan 0.000 0.458 144 D N -0.469 119.907 120.400 -0.040 0.000 2.269 144 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 144 D C 1.558 177.824 176.300 -0.056 0.000 0.963 144 D CA 0.867 54.849 54.000 -0.029 0.000 0.864 144 D CB 0.245 41.042 40.800 -0.004 0.000 0.936 144 D HN 0.347 nan 8.370 nan 0.000 0.505 145 L N -0.258 120.909 121.223 -0.093 0.000 2.590 145 L HA 0.231 4.571 4.340 -0.000 0.000 0.181 145 L C 1.243 178.030 176.870 -0.138 0.000 1.134 145 L CA 0.811 55.592 54.840 -0.100 0.000 0.850 145 L CB -0.497 41.493 42.059 -0.115 0.000 1.172 145 L HN -0.232 nan 8.230 nan 0.000 0.498 146 N N 0.658 119.233 118.700 -0.209 0.000 2.223 146 N HA -0.093 4.647 4.740 -0.000 0.000 0.185 146 N C 1.700 176.761 175.510 -0.748 0.000 1.016 146 N CA 1.364 54.132 53.050 -0.470 0.000 0.863 146 N CB -0.703 37.554 38.487 -0.383 0.000 0.983 146 N HN 0.563 nan 8.380 nan 0.000 0.429 147 G N 0.979 109.607 108.800 -0.288 0.000 2.421 147 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 147 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 147 G C 1.696 176.572 174.900 -0.039 0.000 1.171 147 G CA 0.761 45.823 45.100 -0.064 0.000 0.775 147 G HN 0.197 nan 8.290 nan 0.000 0.543 148 V N -0.030 119.857 119.914 -0.045 0.000 2.392 148 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 148 V C 2.287 178.384 176.094 0.004 0.000 1.059 148 V CA 1.896 64.198 62.300 0.003 0.000 1.051 148 V CB -0.662 31.164 31.823 0.006 0.000 0.658 148 V HN 0.506 nan 8.190 nan 0.000 0.455 149 Y N 0.156 120.352 120.300 -0.173 0.000 2.133 149 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 149 Y C 2.398 178.307 175.900 0.015 0.000 1.134 149 Y CA 1.428 59.455 58.100 -0.122 0.000 1.133 149 Y CB -0.730 37.609 38.460 -0.202 0.000 0.987 149 Y HN 0.333 nan 8.280 nan 0.000 0.502 150 Y N -1.078 119.187 120.300 -0.059 0.000 2.114 150 Y HA -0.381 4.169 4.550 -0.000 0.000 0.282 150 Y C 2.907 178.733 175.900 -0.123 0.000 1.165 150 Y CA 0.972 59.000 58.100 -0.120 0.000 1.148 150 Y CB -1.103 37.379 38.460 0.037 0.000 0.972 150 Y HN 0.186 nan 8.280 nan 0.000 0.504 151 C N -0.080 119.265 119.300 0.075 0.000 2.398 151 C HA -0.260 4.200 4.460 -0.000 0.000 0.276 151 C C 3.138 177.983 174.990 -0.241 0.000 1.222 151 C CA 1.644 60.609 59.018 -0.088 0.000 1.746 151 C CB -1.389 26.325 27.740 -0.044 0.000 2.039 151 C HN 0.730 nan 8.230 nan 0.000 0.470 152 S N -0.025 115.590 115.700 -0.142 0.000 2.383 152 S HA -0.259 4.211 4.470 -0.000 0.000 0.227 152 S C 1.705 176.358 174.600 0.089 0.000 1.026 152 S CA 1.984 60.181 58.200 -0.005 0.000 0.981 152 S CB -0.889 62.304 63.200 -0.012 0.000 0.818 152 S HN 0.782 nan 8.310 nan 0.000 0.472 153 H N 2.154 121.083 119.070 -0.235 0.000 2.353 153 H HA 0.075 4.631 4.556 0.000 0.000 0.300 153 H C 2.119 177.353 175.328 -0.156 0.000 1.090 153 H CA 2.145 58.072 56.048 -0.201 0.000 1.327 153 H CB -0.347 29.189 29.762 -0.376 0.000 1.383 153 H HN 0.391 nan 8.280 nan 0.000 0.508 154 N N 0.155 118.730 118.700 -0.208 0.000 2.207 154 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 154 N C 2.057 177.334 175.510 -0.388 0.000 1.020 154 N CA 1.486 54.377 53.050 -0.265 0.000 0.858 154 N CB 0.015 38.425 38.487 -0.128 0.000 0.991 154 N HN 0.588 nan 8.380 nan 0.000 0.427 155 I N -1.315 118.956 120.570 -0.497 0.000 2.676 155 I HA 0.110 4.280 4.170 -0.000 0.000 0.259 155 I C 2.287 177.832 176.117 -0.954 0.000 1.194 155 I CA 0.869 61.701 61.300 -0.780 0.000 1.473 155 I CB -0.856 36.509 38.000 -1.058 0.000 1.096 155 I HN -0.127 nan 8.210 nan 0.000 0.443 156 G N 1.981 110.348 108.800 -0.722 0.000 2.469 156 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 156 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 156 G C 1.714 176.152 174.900 -0.770 0.000 1.150 156 G CA 1.116 45.627 45.100 -0.983 0.000 0.763 156 G HN 0.412 nan 8.290 nan 0.000 0.561 157 K N -0.045 120.003 120.400 -0.587 0.000 2.025 157 K HA 0.037 4.357 4.320 -0.000 0.000 0.207 157 K C 2.467 178.818 176.600 -0.415 0.000 1.049 157 K CA 1.067 57.070 56.287 -0.474 0.000 0.933 157 K CB -0.213 32.061 32.500 -0.377 0.000 0.714 157 K HN 0.220 nan 8.250 nan 0.000 0.438 158 I N 0.693 121.031 120.570 -0.388 0.000 2.118 158 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 158 I C 2.256 178.290 176.117 -0.138 0.000 1.070 158 I CA 1.864 63.009 61.300 -0.258 0.000 1.327 158 I CB -1.196 36.647 38.000 -0.262 0.000 1.034 158 I HN 0.154 nan 8.210 nan 0.000 0.405 159 F N 1.131 120.893 119.950 -0.312 0.000 2.095 159 F HA -0.256 4.271 4.527 0.000 0.000 0.298 159 F C 2.832 178.398 175.800 -0.390 0.000 1.104 159 F CA 1.121 58.983 58.000 -0.231 0.000 1.232 159 F CB -0.322 38.589 39.000 -0.148 0.000 0.987 159 F HN 0.069 nan 8.300 nan 0.000 0.475 160 K N 1.118 121.074 120.400 -0.739 0.000 2.002 160 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 160 K C 1.947 178.257 176.600 -0.484 0.000 1.048 160 K CA 1.518 57.108 56.287 -1.161 0.000 0.930 160 K CB -0.103 31.613 32.500 -1.307 0.000 0.714 160 K HN 0.110 nan 8.250 nan 0.000 0.438 161 K N 0.289 120.486 120.400 -0.339 0.000 2.059 161 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 161 K C 1.744 178.273 176.600 -0.118 0.000 1.050 161 K CA 2.348 58.519 56.287 -0.192 0.000 0.927 161 K CB -0.196 32.212 32.500 -0.153 0.000 0.714 161 K HN 0.294 nan 8.250 nan 0.000 0.447 162 N N -1.417 117.236 118.700 -0.079 0.000 2.424 162 N HA 0.022 4.762 4.740 -0.000 0.000 0.178 162 N C 0.670 176.176 175.510 -0.006 0.000 1.060 162 N CA 0.465 53.503 53.050 -0.021 0.000 0.901 162 N CB 0.831 39.333 38.487 0.024 0.000 0.979 162 N HN 0.323 nan 8.380 nan 0.000 0.451 163 G N 1.265 110.065 108.800 -0.001 0.000 2.153 163 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 163 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 163 G C -0.322 174.617 174.900 0.065 0.000 0.994 163 G CA 0.762 45.900 45.100 0.064 0.000 0.698 163 G HN 0.484 nan 8.290 nan 0.000 0.521 164 K N -1.358 119.063 120.400 0.035 0.000 2.532 164 K HA 0.821 5.141 4.320 -0.000 0.000 0.265 164 K C -0.212 176.227 176.600 -0.269 0.000 0.948 164 K CA -0.709 55.537 56.287 -0.069 0.000 0.842 164 K CB 2.268 34.731 32.500 -0.062 0.000 1.392 164 K HN 1.511 nan 8.250 nan 0.000 0.436 165 G N -0.212 108.268 108.800 -0.532 0.000 2.376 165 G HA2 0.327 4.287 3.960 -0.000 0.000 0.302 165 G HA3 0.327 4.287 3.960 -0.000 0.000 0.302 165 G C -1.867 172.547 174.900 -0.809 0.000 1.586 165 G CA -0.648 43.642 45.100 -1.350 0.000 0.907 165 G HN 0.503 nan 8.290 nan 0.000 0.655 166 S N 0.557 115.902 115.700 -0.592 0.000 2.733 166 S HA 0.644 5.114 4.470 -0.000 0.000 0.294 166 S C -0.591 174.102 174.600 0.155 0.000 1.149 166 S CA -0.636 57.473 58.200 -0.152 0.000 1.034 166 S CB 0.786 63.915 63.200 -0.119 0.000 1.015 166 S HN 0.796 nan 8.310 nan 0.000 0.486 167 L N 6.093 127.481 121.223 0.274 0.000 2.282 167 L HA 0.644 4.984 4.340 -0.000 0.000 0.288 167 L C -1.233 175.765 176.870 0.212 0.000 1.033 167 L CA -0.745 54.334 54.840 0.398 0.000 0.807 167 L CB 1.047 43.345 42.059 0.399 0.000 1.209 167 L HN 0.687 nan 8.230 nan 0.000 0.423 168 I N 5.883 126.599 120.570 0.243 0.000 2.382 168 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 168 I C -0.417 175.793 176.117 0.156 0.000 1.002 168 I CA -0.233 61.164 61.300 0.163 0.000 1.135 168 I CB 1.828 39.950 38.000 0.204 0.000 1.288 168 I HN 0.427 nan 8.210 nan 0.000 0.448 169 I N 5.542 126.163 120.570 0.085 0.000 2.321 169 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 169 I C 0.135 176.279 176.117 0.045 0.000 0.998 169 I CA -0.287 61.051 61.300 0.064 0.000 1.227 169 I CB 1.482 39.496 38.000 0.024 0.000 1.368 169 I HN 0.490 nan 8.210 nan 0.000 0.466 170 T N 4.466 119.060 114.554 0.066 0.000 2.832 170 T HA 0.162 4.512 4.350 -0.000 0.000 0.296 170 T C 0.272 174.980 174.700 0.012 0.000 0.968 170 T CA -0.385 61.753 62.100 0.062 0.000 1.107 170 T CB 0.672 69.612 68.868 0.121 0.000 0.916 170 T HN 0.487 nan 8.240 nan 0.000 0.517 171 S N 3.276 118.968 115.700 -0.013 0.000 2.448 171 S HA 0.263 4.733 4.470 -0.000 0.000 0.279 171 S C 0.773 175.341 174.600 -0.054 0.000 1.195 171 S CA -0.883 57.297 58.200 -0.034 0.000 1.051 171 S CB 0.301 63.473 63.200 -0.045 0.000 0.948 171 S HN 0.874 nan 8.310 nan 0.000 0.493 172 S N 3.474 119.141 115.700 -0.054 0.000 2.558 172 S HA 0.026 4.496 4.470 -0.000 0.000 0.293 172 S C 1.080 175.589 174.600 -0.151 0.000 1.292 172 S CA -0.565 57.580 58.200 -0.092 0.000 1.063 172 S CB 0.150 63.304 63.200 -0.078 0.000 0.831 172 S HN 0.752 nan 8.310 nan 0.000 0.499 173 I N 0.361 120.809 120.570 -0.203 0.000 3.941 173 I HA 0.131 4.301 4.170 -0.000 0.000 0.321 173 I C 0.649 176.570 176.117 -0.327 0.000 1.284 173 I CA 0.029 61.146 61.300 -0.305 0.000 1.226 173 I CB -1.044 36.739 38.000 -0.361 0.000 1.045 173 I HN 0.767 nan 8.210 nan 0.000 0.420 174 S N 1.171 116.682 115.700 -0.314 0.000 2.573 174 S HA 0.470 4.940 4.470 -0.000 0.000 0.277 174 S C 1.259 175.642 174.600 -0.363 0.000 1.346 174 S CA 0.448 58.405 58.200 -0.404 0.000 1.034 174 S CB 0.999 63.755 63.200 -0.740 0.000 0.879 174 S HN 1.037 nan 8.310 nan 0.000 0.528 175 G N 2.683 111.363 108.800 -0.201 0.000 2.345 175 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 175 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 175 G C 0.814 175.735 174.900 0.035 0.000 1.058 175 G CA 0.296 45.403 45.100 0.012 0.000 0.632 175 G HN 0.695 nan 8.290 nan 0.000 0.508 176 K N 0.774 121.139 120.400 -0.059 0.000 2.243 176 K HA 0.314 4.634 4.320 -0.000 0.000 0.201 176 K C 1.817 178.491 176.600 0.124 0.000 1.051 176 K CA 0.797 57.066 56.287 -0.031 0.000 0.970 176 K CB -0.030 32.239 32.500 -0.385 0.000 0.755 176 K HN 0.783 nan 8.250 nan 0.000 0.465 183 L N 3.281 124.598 121.223 0.155 0.000 2.818 183 L HA 0.166 4.506 4.340 -0.000 0.000 0.243 183 L C 1.785 178.780 176.870 0.208 0.000 1.185 183 L CA 0.153 55.079 54.840 0.143 0.000 0.988 183 L CB 0.407 42.548 42.059 0.138 0.000 1.292 183 L HN 0.582 nan 8.230 nan 0.000 0.519 184 Q N 0.508 120.432 119.800 0.208 0.000 2.014 184 Q HA -0.265 4.075 4.340 -0.000 0.000 0.207 184 Q C 2.429 178.531 176.000 0.169 0.000 0.993 184 Q CA 2.106 58.031 55.803 0.203 0.000 0.850 184 Q CB -0.199 28.631 28.738 0.153 0.000 0.916 184 Q HN 0.625 nan 8.270 nan 0.000 0.417 185 A N 1.670 124.588 122.820 0.163 0.000 1.881 185 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 185 A C -0.272 177.390 177.584 0.130 0.000 1.215 185 A CA 2.230 54.389 52.037 0.204 0.000 0.648 185 A CB -1.865 17.311 19.000 0.293 0.000 0.832 185 A HN 0.338 nan 8.150 nan 0.000 0.455 186 P HA -0.159 nan 4.420 nan 0.000 0.215 186 P C 1.130 178.203 177.300 -0.379 0.000 1.157 186 P CA 1.401 64.172 63.100 -0.547 0.000 0.863 186 P CB -0.338 31.015 31.700 -0.578 0.000 0.787 187 Y N 1.039 121.250 120.300 -0.147 0.000 2.097 187 Y HA -0.187 4.363 4.550 0.000 0.000 0.282 187 Y C 2.356 178.198 175.900 -0.096 0.000 1.152 187 Y CA 1.751 59.784 58.100 -0.111 0.000 1.136 187 Y CB -1.938 36.491 38.460 -0.052 0.000 0.975 187 Y HN 0.027 nan 8.280 nan 0.000 0.498 188 N N -1.440 117.330 118.700 0.117 0.000 2.331 188 N HA -0.122 4.618 4.740 -0.000 0.000 0.180 188 N C 1.540 177.062 175.510 0.019 0.000 1.019 188 N CA 1.354 54.440 53.050 0.059 0.000 0.881 188 N CB -0.111 38.419 38.487 0.072 0.000 0.972 188 N HN 0.247 nan 8.380 nan 0.000 0.435 189 T N 0.148 114.691 114.554 -0.017 0.000 2.812 189 T HA -0.017 4.333 4.350 -0.000 0.000 0.264 189 T C 2.067 176.720 174.700 -0.080 0.000 1.042 189 T CA 1.035 63.116 62.100 -0.032 0.000 1.140 189 T CB -0.238 68.622 68.868 -0.013 0.000 0.870 189 T HN 0.290 nan 8.240 nan 0.000 0.445 190 A N 1.956 124.691 122.820 -0.141 0.000 1.877 190 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 190 A C 2.227 179.782 177.584 -0.048 0.000 1.186 190 A CA 1.877 53.846 52.037 -0.115 0.000 0.620 190 A CB -0.609 18.308 19.000 -0.137 0.000 0.822 190 A HN 0.439 nan 8.150 nan 0.000 0.443 191 K N -0.309 120.078 120.400 -0.022 0.000 2.034 191 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 191 K C 2.166 178.762 176.600 -0.006 0.000 1.051 191 K CA 1.642 57.923 56.287 -0.011 0.000 0.931 191 K CB -0.383 32.114 32.500 -0.005 0.000 0.715 191 K HN 0.389 nan 8.250 nan 0.000 0.446 192 A N 0.842 123.661 122.820 -0.001 0.000 1.902 192 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 192 A C 2.329 179.925 177.584 0.020 0.000 1.181 192 A CA 1.984 54.028 52.037 0.011 0.000 0.623 192 A CB -0.813 18.195 19.000 0.014 0.000 0.818 192 A HN 0.525 nan 8.150 nan 0.000 0.443 193 A N -0.972 121.848 122.820 0.000 0.000 1.883 193 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 193 A C 2.343 179.946 177.584 0.032 0.000 1.186 193 A CA 1.764 53.803 52.037 0.003 0.000 0.624 193 A CB -1.401 17.579 19.000 -0.034 0.000 0.822 193 A HN 0.595 nan 8.150 nan 0.000 0.444 194 C N -1.115 118.188 119.300 0.005 0.000 2.413 194 C HA -0.098 4.362 4.460 -0.000 0.000 0.276 194 C C 3.090 178.081 174.990 0.002 0.000 1.248 194 C CA 1.673 60.692 59.018 0.002 0.000 1.742 194 C CB -1.504 26.230 27.740 -0.010 0.000 2.017 194 C HN 0.671 nan 8.230 nan 0.000 0.481 195 T N -1.089 113.470 114.554 0.009 0.000 2.720 195 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 195 T C 1.550 176.252 174.700 0.003 0.000 1.037 195 T CA 2.115 64.214 62.100 -0.002 0.000 1.144 195 T CB -0.500 68.371 68.868 0.005 0.000 0.864 195 T HN 0.791 nan 8.240 nan 0.000 0.444 196 H N 0.646 119.690 119.070 -0.044 0.000 2.357 196 H HA 0.119 4.675 4.556 0.000 0.000 0.301 196 H C 2.236 177.529 175.328 -0.057 0.000 1.082 196 H CA 1.069 57.089 56.048 -0.045 0.000 1.342 196 H CB -0.417 29.323 29.762 -0.036 0.000 1.389 196 H HN 0.175 nan 8.280 nan 0.000 0.511 197 L N 0.116 121.354 121.223 0.024 0.000 1.989 197 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 197 L C 2.536 179.309 176.870 -0.161 0.000 1.071 197 L CA 1.666 56.483 54.840 -0.039 0.000 0.749 197 L CB -0.964 41.108 42.059 0.021 0.000 0.890 197 L HN 0.554 nan 8.230 nan 0.000 0.431 198 A N -0.224 122.511 122.820 -0.142 0.000 1.917 198 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 198 A C 2.196 179.647 177.584 -0.221 0.000 1.182 198 A CA 1.740 53.669 52.037 -0.181 0.000 0.633 198 A CB -0.383 18.547 19.000 -0.117 0.000 0.819 198 A HN 0.384 nan 8.150 nan 0.000 0.448 199 K N -0.323 119.945 120.400 -0.219 0.000 2.057 199 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 199 K C 2.392 178.834 176.600 -0.263 0.000 1.050 199 K CA 1.362 57.513 56.287 -0.227 0.000 0.935 199 K CB -0.727 31.641 32.500 -0.220 0.000 0.715 199 K HN 0.474 nan 8.250 nan 0.000 0.439 200 S N 1.165 116.665 115.700 -0.333 0.000 2.368 200 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 200 S C 2.075 176.531 174.600 -0.239 0.000 1.029 200 S CA 0.679 58.713 58.200 -0.277 0.000 0.988 200 S CB -0.144 62.883 63.200 -0.288 0.000 0.838 200 S HN 0.192 nan 8.310 nan 0.000 0.462 201 L N 1.172 122.190 121.223 -0.343 0.000 2.083 201 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 201 L C 2.954 179.519 176.870 -0.509 0.000 1.083 201 L CA 1.085 55.560 54.840 -0.609 0.000 0.752 201 L CB -0.761 40.733 42.059 -0.942 0.000 0.899 201 L HN 0.394 nan 8.230 nan 0.000 0.433 202 A N 0.494 123.110 122.820 -0.339 0.000 1.892 202 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 202 A C 2.155 179.643 177.584 -0.160 0.000 1.188 202 A CA 1.984 53.887 52.037 -0.224 0.000 0.631 202 A CB -0.626 18.262 19.000 -0.188 0.000 0.822 202 A HN 0.290 nan 8.150 nan 0.000 0.447 203 I N -0.587 119.899 120.570 -0.140 0.000 2.202 203 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 203 I C 2.457 178.551 176.117 -0.038 0.000 1.091 203 I CA 1.762 63.013 61.300 -0.082 0.000 1.368 203 I CB -0.345 37.617 38.000 -0.064 0.000 1.058 203 I HN 0.485 nan 8.210 nan 0.000 0.410 204 E N -0.292 119.903 120.200 -0.009 0.000 2.051 204 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 204 E C 1.691 178.400 176.600 0.181 0.000 0.991 204 E CA 1.362 57.839 56.400 0.129 0.000 0.799 204 E CB -0.082 29.749 29.700 0.217 0.000 0.748 204 E HN 0.469 nan 8.360 nan 0.000 0.449 205 W N 0.203 121.322 121.300 -0.301 0.000 3.180 205 W HA 0.306 4.966 4.660 -0.000 0.000 0.254 205 W C 1.986 177.942 176.519 -0.939 0.000 1.318 205 W CA 0.110 56.928 57.345 -0.877 0.000 1.608 205 W CB -0.733 28.388 29.460 -0.564 0.000 1.124 205 W HN 0.161 nan 8.180 nan 0.000 0.694 206 A N 1.749 124.420 122.820 -0.248 0.000 1.915 206 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 206 A C 0.041 177.504 177.584 -0.202 0.000 1.198 206 A CA 2.181 54.104 52.037 -0.190 0.000 0.647 206 A CB -1.863 17.074 19.000 -0.105 0.000 0.825 206 A HN 0.150 nan 8.150 nan 0.000 0.456 207 P HA -0.041 nan 4.420 nan 0.000 0.226 207 P C 0.867 178.188 177.300 0.035 0.000 1.153 207 P CA 1.184 64.268 63.100 -0.028 0.000 0.777 207 P CB -0.112 31.645 31.700 0.096 0.000 0.794 208 F N -3.630 116.323 119.950 0.006 0.000 2.819 208 F HA 0.724 5.251 4.527 -0.000 0.000 0.325 208 F C 0.477 176.236 175.800 -0.067 0.000 1.041 208 F CA -0.643 57.335 58.000 -0.037 0.000 1.184 208 F CB 0.031 38.992 39.000 -0.065 0.000 1.019 208 F HN -0.194 nan 8.300 nan 0.000 0.590 209 A N 0.835 123.502 122.820 -0.255 0.000 2.588 209 A HA 0.836 5.156 4.320 -0.000 0.000 0.290 209 A C -1.072 176.457 177.584 -0.093 0.000 1.136 209 A CA -1.103 50.850 52.037 -0.139 0.000 0.681 209 A CB 1.347 20.349 19.000 0.002 0.000 1.282 209 A HN 0.188 nan 8.150 nan 0.000 0.421 210 R N -0.376 120.079 120.500 -0.075 0.000 2.637 210 R HA 0.695 5.035 4.340 -0.000 0.000 0.291 210 R C -1.627 174.664 176.300 -0.015 0.000 0.963 210 R CA -0.711 55.346 56.100 -0.072 0.000 0.901 210 R CB 2.188 32.419 30.300 -0.115 0.000 1.160 210 R HN 0.413 nan 8.270 nan 0.000 0.457 211 V N 3.134 123.006 119.914 -0.070 0.000 2.569 211 V HA 0.414 4.534 4.120 -0.000 0.000 0.301 211 V C -0.735 175.300 176.094 -0.099 0.000 1.044 211 V CA -0.928 61.317 62.300 -0.092 0.000 0.874 211 V CB 1.773 33.448 31.823 -0.246 0.000 1.002 211 V HN 0.774 nan 8.190 nan 0.000 0.424 212 N N 1.557 120.220 118.700 -0.061 0.000 2.416 212 N HA 0.637 5.377 4.740 -0.000 0.000 0.276 212 N C -0.587 174.896 175.510 -0.046 0.000 1.261 212 N CA -0.509 52.504 53.050 -0.061 0.000 0.790 212 N CB 2.731 41.186 38.487 -0.053 0.000 1.554 212 N HN 0.762 nan 8.380 nan 0.000 0.481 213 T N -1.922 112.600 114.554 -0.054 0.000 2.940 213 T HA 0.739 5.089 4.350 -0.000 0.000 0.288 213 T C -0.247 174.404 174.700 -0.082 0.000 1.033 213 T CA -0.630 61.438 62.100 -0.053 0.000 1.033 213 T CB 0.844 69.684 68.868 -0.047 0.000 1.079 213 T HN 0.318 nan 8.240 nan 0.000 0.496 214 I N 2.046 122.550 120.570 -0.110 0.000 2.436 214 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 214 I C -0.376 175.675 176.117 -0.110 0.000 1.010 214 I CA -0.878 60.313 61.300 -0.181 0.000 1.098 214 I CB 2.321 40.051 38.000 -0.451 0.000 1.266 214 I HN 0.699 nan 8.210 nan 0.000 0.434 215 S N 7.679 123.322 115.700 -0.095 0.000 2.577 215 S HA 0.401 4.871 4.470 -0.000 0.000 0.294 215 S C -2.501 172.050 174.600 -0.081 0.000 1.161 215 S CA -1.248 56.907 58.200 -0.076 0.000 1.143 215 S CB 0.955 64.118 63.200 -0.062 0.000 0.991 215 S HN 0.339 nan 8.310 nan 0.000 0.475 216 P HA 0.308 nan 4.420 nan 0.000 0.278 216 P C 0.710 177.909 177.300 -0.168 0.000 1.238 216 P CA -0.147 62.903 63.100 -0.084 0.000 0.794 216 P CB 0.662 32.336 31.700 -0.044 0.000 0.955 217 G N 1.018 109.711 108.800 -0.179 0.000 3.086 217 G HA2 0.138 4.098 3.960 -0.000 0.000 0.159 217 G HA3 0.138 4.098 3.960 -0.000 0.000 0.159 217 G C -0.829 173.780 174.900 -0.485 0.000 1.654 217 G CA -0.330 44.555 45.100 -0.357 0.000 1.078 217 G HN 0.418 nan 8.290 nan 0.000 0.558 218 Y N 0.101 120.221 120.300 -0.301 0.000 2.585 218 Y HA 0.402 4.952 4.550 -0.000 0.000 0.354 218 Y C -0.102 175.739 175.900 -0.099 0.000 1.024 218 Y CA -0.301 57.598 58.100 -0.334 0.000 1.321 218 Y CB 0.478 38.681 38.460 -0.428 0.000 1.151 218 Y HN -0.028 nan 8.280 nan 0.000 0.525 219 I N 2.981 123.574 120.570 0.038 0.000 2.354 219 I HA 0.088 4.258 4.170 -0.000 0.000 0.292 219 I C -0.087 176.112 176.117 0.137 0.000 0.989 219 I CA -0.824 60.525 61.300 0.082 0.000 1.188 219 I CB 1.189 39.211 38.000 0.037 0.000 1.342 219 I HN 0.423 nan 8.210 nan 0.000 0.457 220 D N 5.730 126.227 120.400 0.162 0.000 2.398 220 D HA 0.268 4.908 4.640 -0.000 0.000 0.250 220 D C -0.330 176.043 176.300 0.122 0.000 1.287 220 D CA 0.369 54.472 54.000 0.171 0.000 0.992 220 D CB 0.198 41.097 40.800 0.166 0.000 1.071 220 D HN 0.675 nan 8.370 nan 0.000 0.514 221 T N 0.691 115.318 114.554 0.122 0.000 2.587 221 T HA 0.128 4.478 4.350 -0.000 0.000 0.282 221 T C 0.950 175.712 174.700 0.103 0.000 1.018 221 T CA -0.457 61.702 62.100 0.098 0.000 1.120 221 T CB 0.107 69.024 68.868 0.082 0.000 1.538 221 T HN 0.172 nan 8.240 nan 0.000 0.480 222 D N 1.470 121.920 120.400 0.083 0.000 2.133 222 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 222 D C 1.858 178.219 176.300 0.102 0.000 0.997 222 D CA 1.905 55.946 54.000 0.069 0.000 0.840 222 D CB -0.849 39.979 40.800 0.047 0.000 0.947 222 D HN 0.750 nan 8.370 nan 0.000 0.452 223 I N -1.298 119.344 120.570 0.121 0.000 3.001 223 I HA 0.013 4.183 4.170 -0.000 0.000 0.268 223 I C 1.032 177.329 176.117 0.301 0.000 1.267 223 I CA 1.392 62.782 61.300 0.149 0.000 1.472 223 I CB -0.676 37.375 38.000 0.086 0.000 1.089 223 I HN 0.066 nan 8.210 nan 0.000 0.468 224 T N -4.339 110.388 114.554 0.289 0.000 3.182 224 T HA 0.259 4.609 4.350 -0.000 0.000 0.277 224 T C 0.588 175.423 174.700 0.225 0.000 1.013 224 T CA -0.217 62.098 62.100 0.357 0.000 0.900 224 T CB 0.041 69.140 68.868 0.385 0.000 1.098 224 T HN 0.200 nan 8.240 nan 0.000 0.543 225 D N 1.153 121.684 120.400 0.219 0.000 2.183 225 D HA 0.049 4.689 4.640 -0.000 0.000 0.203 225 D C 1.448 177.810 176.300 0.103 0.000 0.969 225 D CA 1.045 55.119 54.000 0.123 0.000 0.842 225 D CB -0.196 40.657 40.800 0.089 0.000 0.957 225 D HN 0.596 nan 8.370 nan 0.000 0.484 226 F N 0.700 120.652 119.950 0.003 0.000 2.365 226 F HA 0.254 4.781 4.527 0.000 0.000 0.300 226 F C 0.826 176.615 175.800 -0.018 0.000 1.090 226 F CA -0.285 57.708 58.000 -0.013 0.000 1.408 226 F CB -0.892 38.104 39.000 -0.008 0.000 1.060 226 F HN -0.206 nan 8.300 nan 0.000 0.534 227 A N 1.541 123.828 122.820 -0.889 0.000 2.477 227 A HA 0.448 4.768 4.320 -0.000 0.000 0.246 227 A C 0.981 178.245 177.584 -0.533 0.000 1.078 227 A CA 0.107 51.587 52.037 -0.929 0.000 0.770 227 A CB -0.285 18.262 19.000 -0.754 0.000 1.011 227 A HN 0.633 nan 8.150 nan 0.000 0.494 228 S N 2.895 118.299 115.700 -0.493 0.000 2.329 228 S HA 0.199 4.669 4.470 -0.000 0.000 0.234 228 S C 1.050 175.422 174.600 -0.379 0.000 1.288 228 S CA 0.715 58.709 58.200 -0.344 0.000 0.988 228 S CB -0.048 62.989 63.200 -0.271 0.000 0.924 228 S HN 0.616 nan 8.310 nan 0.000 0.479 229 K N 1.202 121.414 120.400 -0.314 0.000 2.063 229 K HA 0.156 4.476 4.320 -0.000 0.000 0.204 229 K C 1.721 178.055 176.600 -0.443 0.000 1.039 229 K CA 1.395 57.499 56.287 -0.305 0.000 0.957 229 K CB -0.609 31.781 32.500 -0.184 0.000 0.764 229 K HN 0.807 nan 8.250 nan 0.000 0.447 230 D N -0.235 119.938 120.400 -0.378 0.000 2.349 230 D HA 0.004 4.644 4.640 -0.000 0.000 0.215 230 D C 1.683 177.670 176.300 -0.521 0.000 1.016 230 D CA 0.300 54.060 54.000 -0.399 0.000 0.870 230 D CB 0.065 40.718 40.800 -0.245 0.000 0.917 230 D HN 0.031 nan 8.370 nan 0.000 0.524 231 M N 0.448 119.684 119.600 -0.607 0.000 2.123 231 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 231 M C 1.716 177.152 176.300 -1.439 0.000 1.069 231 M CA 1.417 56.258 55.300 -0.764 0.000 1.133 231 M CB 0.173 32.376 32.600 -0.661 0.000 1.356 231 M HN -0.150 nan 8.290 nan 0.000 0.415 232 K N -0.160 119.290 120.400 -1.584 0.000 2.103 232 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 232 K C 1.941 177.386 176.600 -1.925 0.000 1.052 232 K CA 1.178 56.257 56.287 -2.013 0.000 0.945 232 K CB -0.219 31.461 32.500 -1.367 0.000 0.722 232 K HN 0.366 nan 8.250 nan 0.000 0.443 233 A N 2.105 123.973 122.820 -1.587 0.000 1.940 233 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 233 A C 2.089 179.321 177.584 -0.587 0.000 1.176 233 A CA 1.392 52.722 52.037 -1.179 0.000 0.631 233 A CB -0.294 18.338 19.000 -0.614 0.000 0.814 233 A HN 0.075 nan 8.150 nan 0.000 0.446 234 K N -0.861 119.205 120.400 -0.557 0.000 2.057 234 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 234 K C 1.842 178.375 176.600 -0.112 0.000 1.049 234 K CA 1.519 57.649 56.287 -0.262 0.000 0.931 234 K CB -0.330 32.036 32.500 -0.223 0.000 0.714 234 K HN 0.707 nan 8.250 nan 0.000 0.440 235 W N 0.519 121.542 121.300 -0.461 0.000 2.355 235 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 235 W C 1.963 178.397 176.519 -0.142 0.000 1.206 235 W CA 0.191 57.215 57.345 -0.536 0.000 1.284 235 W CB -1.639 27.192 29.460 -1.050 0.000 1.145 235 W HN 0.221 nan 8.180 nan 0.000 0.502 236 W N 0.647 121.984 121.300 0.062 0.000 2.331 236 W HA -0.175 4.485 4.660 0.000 0.000 0.291 236 W C 2.159 178.717 176.519 0.066 0.000 1.214 236 W CA 1.016 58.393 57.345 0.054 0.000 1.228 236 W CB -1.725 27.737 29.460 0.004 0.000 1.135 236 W HN 0.210 nan 8.180 nan 0.000 0.537 237 Q N -0.983 118.969 119.800 0.253 0.000 2.245 237 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 237 Q C 2.046 178.148 176.000 0.170 0.000 0.955 237 Q CA 0.540 56.448 55.803 0.174 0.000 0.870 237 Q CB -0.187 28.613 28.738 0.103 0.000 0.945 237 Q HN 0.127 nan 8.270 nan 0.000 0.461 238 L N 0.726 122.084 121.223 0.224 0.000 2.585 238 L HA 0.095 4.435 4.340 -0.000 0.000 0.226 238 L C 0.783 177.854 176.870 0.334 0.000 1.113 238 L CA 0.746 55.744 54.840 0.263 0.000 0.876 238 L CB -0.008 42.275 42.059 0.374 0.000 1.072 238 L HN 0.163 nan 8.230 nan 0.000 0.468 239 T N -3.632 111.128 114.554 0.343 0.000 2.749 239 T HA 0.333 4.683 4.350 -0.000 0.000 0.287 239 T C -1.659 173.160 174.700 0.199 0.000 0.970 239 T CA -1.781 60.519 62.100 0.333 0.000 0.980 239 T CB 2.024 71.103 68.868 0.351 0.000 0.924 239 T HN -0.174 nan 8.240 nan 0.000 0.456 240 P HA -0.122 nan 4.420 nan 0.000 0.216 240 P C 1.503 178.851 177.300 0.081 0.000 1.157 240 P CA 0.569 63.724 63.100 0.092 0.000 0.880 240 P CB 0.045 31.787 31.700 0.069 0.000 0.791 241 L N -2.051 119.224 121.223 0.087 0.000 2.191 241 L HA 0.077 4.417 4.340 -0.000 0.000 0.212 241 L C 1.436 178.339 176.870 0.055 0.000 1.103 241 L CA 1.975 56.852 54.840 0.062 0.000 0.769 241 L CB -1.612 40.482 42.059 0.059 0.000 0.908 241 L HN 0.197 nan 8.230 nan 0.000 0.438 242 G N 0.258 109.115 108.800 0.095 0.000 2.303 242 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 242 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 242 G C 0.218 175.125 174.900 0.013 0.000 1.106 242 G CA 0.375 45.526 45.100 0.086 0.000 0.900 242 G HN 0.641 nan 8.290 nan 0.000 0.495 243 R N -2.255 118.293 120.500 0.080 0.000 3.110 243 R HA 0.463 4.803 4.340 -0.000 0.000 0.287 243 R C -1.114 175.315 176.300 0.215 0.000 0.969 243 R CA -1.003 55.065 56.100 -0.053 0.000 0.828 243 R CB 0.441 30.647 30.300 -0.156 0.000 1.354 243 R HN 0.146 nan 8.270 nan 0.000 0.524 244 E N 0.028 120.380 120.200 0.255 0.000 2.319 244 E HA 0.394 4.744 4.350 -0.000 0.000 0.268 244 E C 0.044 176.740 176.600 0.160 0.000 1.050 244 E CA -0.176 56.406 56.400 0.303 0.000 0.878 244 E CB 1.301 31.241 29.700 0.400 0.000 1.066 244 E HN 0.588 nan 8.360 nan 0.000 0.406 245 G N 1.313 110.198 108.800 0.141 0.000 2.504 245 G HA2 0.453 4.413 3.960 -0.000 0.000 0.288 245 G HA3 0.453 4.413 3.960 -0.000 0.000 0.288 245 G C -0.574 174.374 174.900 0.081 0.000 1.182 245 G CA -0.541 44.610 45.100 0.086 0.000 0.894 245 G HN 0.302 nan 8.290 nan 0.000 0.521 246 L N -0.434 120.823 121.223 0.056 0.000 2.358 246 L HA 0.327 4.667 4.340 -0.000 0.000 0.268 246 L C 2.132 179.028 176.870 0.043 0.000 1.032 246 L CA -0.575 54.295 54.840 0.051 0.000 0.805 246 L CB 1.942 44.023 42.059 0.037 0.000 1.253 246 L HN 0.790 nan 8.230 nan 0.000 0.452 247 T N -3.198 111.378 114.554 0.037 0.000 2.915 247 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 247 T C 1.428 176.132 174.700 0.007 0.000 1.071 247 T CA 0.992 63.105 62.100 0.020 0.000 1.132 247 T CB -0.089 68.781 68.868 0.004 0.000 0.878 247 T HN 0.514 nan 8.240 nan 0.000 0.479 248 Q N 1.427 121.231 119.800 0.007 0.000 2.364 248 Q HA 0.019 4.359 4.340 -0.000 0.000 0.207 248 Q C 1.811 177.818 176.000 0.011 0.000 0.970 248 Q CA 1.229 57.032 55.803 -0.001 0.000 0.888 248 Q CB -0.301 28.437 28.738 -0.000 0.000 0.951 248 Q HN 0.756 nan 8.270 nan 0.000 0.469 249 E N -1.166 119.048 120.200 0.023 0.000 2.474 249 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 249 E C 1.166 177.791 176.600 0.043 0.000 1.041 249 E CA 0.032 56.447 56.400 0.025 0.000 0.874 249 E CB 0.333 30.046 29.700 0.022 0.000 0.914 249 E HN 0.356 nan 8.360 nan 0.000 0.498 250 L N -0.200 121.068 121.223 0.074 0.000 2.298 250 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 250 L C 2.270 179.282 176.870 0.236 0.000 1.084 250 L CA 0.175 55.104 54.840 0.149 0.000 0.816 250 L CB -0.150 42.046 42.059 0.229 0.000 0.967 250 L HN 0.008 nan 8.230 nan 0.000 0.460 251 V N 1.038 121.041 119.914 0.148 0.000 2.380 251 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 251 V C 2.601 178.803 176.094 0.179 0.000 1.063 251 V CA 2.258 64.635 62.300 0.129 0.000 1.055 251 V CB -0.958 30.860 31.823 -0.008 0.000 0.657 251 V HN 0.581 nan 8.190 nan 0.000 0.455 252 G N -0.600 108.270 108.800 0.116 0.000 2.422 252 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 252 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 252 G C 1.587 176.595 174.900 0.179 0.000 1.146 252 G CA 0.906 46.071 45.100 0.108 0.000 0.769 252 G HN 0.598 nan 8.290 nan 0.000 0.547 253 G N 0.004 108.879 108.800 0.125 0.000 2.421 253 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 253 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 253 G C 1.573 176.547 174.900 0.123 0.000 1.171 253 G CA 0.910 46.060 45.100 0.082 0.000 0.775 253 G HN 0.444 nan 8.290 nan 0.000 0.543 254 Y N 0.221 120.616 120.300 0.158 0.000 2.114 254 Y HA -0.094 4.456 4.550 -0.000 0.000 0.282 254 Y C 2.765 178.889 175.900 0.374 0.000 1.165 254 Y CA 1.139 59.362 58.100 0.205 0.000 1.148 254 Y CB -0.292 38.191 38.460 0.039 0.000 0.972 254 Y HN 0.077 nan 8.280 nan 0.000 0.504 255 L N -1.104 120.433 121.223 0.524 0.000 2.046 255 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 255 L C 2.400 179.477 176.870 0.344 0.000 1.077 255 L CA 1.664 56.764 54.840 0.432 0.000 0.747 255 L CB -0.556 41.732 42.059 0.382 0.000 0.896 255 L HN 0.362 nan 8.230 nan 0.000 0.432 256 Y N 0.744 121.215 120.300 0.286 0.000 2.081 256 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 256 Y C 2.331 178.257 175.900 0.043 0.000 1.163 256 Y CA 1.918 60.157 58.100 0.231 0.000 1.135 256 Y CB -0.472 38.123 38.460 0.225 0.000 0.970 256 Y HN 0.073 nan 8.280 nan 0.000 0.498 257 L N -0.361 120.803 121.223 -0.099 0.000 2.141 257 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 257 L C 2.746 179.512 176.870 -0.172 0.000 1.094 257 L CA 0.911 55.614 54.840 -0.228 0.000 0.763 257 L CB -0.910 41.115 42.059 -0.056 0.000 0.908 257 L HN 0.350 nan 8.230 nan 0.000 0.437 258 A N -0.159 122.615 122.820 -0.077 0.000 1.930 258 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 258 A C 1.705 179.162 177.584 -0.211 0.000 1.175 258 A CA 1.359 53.309 52.037 -0.145 0.000 0.627 258 A CB -0.368 18.442 19.000 -0.317 0.000 0.815 258 A HN 0.491 nan 8.150 nan 0.000 0.443 259 S N -1.149 114.414 115.700 -0.229 0.000 2.690 259 S HA 0.299 4.769 4.470 -0.000 0.000 0.285 259 S C 0.409 174.836 174.600 -0.287 0.000 1.135 259 S CA -0.390 57.667 58.200 -0.239 0.000 1.020 259 S CB 0.216 63.285 63.200 -0.219 0.000 1.159 259 S HN 0.227 nan 8.310 nan 0.000 0.534 260 N N 0.467 119.007 118.700 -0.267 0.000 2.515 260 N HA 0.206 4.946 4.740 -0.000 0.000 0.191 260 N C 1.354 176.666 175.510 -0.330 0.000 1.182 260 N CA 0.619 53.522 53.050 -0.245 0.000 0.879 260 N CB -0.612 37.775 38.487 -0.166 0.000 0.984 260 N HN 0.696 nan 8.380 nan 0.000 0.453 261 A N 0.179 122.675 122.820 -0.541 0.000 2.067 261 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 261 A C 1.461 178.796 177.584 -0.416 0.000 1.158 261 A CA 1.310 52.958 52.037 -0.649 0.000 0.661 261 A CB -0.095 18.170 19.000 -1.225 0.000 0.801 261 A HN 0.286 nan 8.150 nan 0.000 0.452 262 S N -1.486 113.917 115.700 -0.495 0.000 2.740 262 S HA 0.153 4.623 4.470 -0.000 0.000 0.244 262 S C 0.783 175.245 174.600 -0.231 0.000 1.101 262 S CA 0.440 58.361 58.200 -0.465 0.000 1.123 262 S CB -0.618 62.024 63.200 -0.931 0.000 1.012 262 S HN 0.530 nan 8.310 nan 0.000 0.491 263 T N -2.142 112.334 114.554 -0.129 0.000 3.072 263 T HA 0.112 4.462 4.350 -0.000 0.000 0.266 263 T C 0.694 175.431 174.700 0.062 0.000 1.127 263 T CA 0.478 62.544 62.100 -0.058 0.000 1.107 263 T CB -0.640 68.200 68.868 -0.047 0.000 0.910 263 T HN 0.533 nan 8.240 nan 0.000 0.513 264 F N 2.016 121.906 119.950 -0.101 0.000 2.661 264 F HA 0.351 4.878 4.527 0.000 0.000 0.306 264 F C 0.602 176.368 175.800 -0.057 0.000 1.094 264 F CA -0.715 57.245 58.000 -0.066 0.000 1.254 264 F CB 0.845 39.820 39.000 -0.042 0.000 1.040 264 F HN 0.148 nan 8.300 nan 0.000 0.562 265 T N -0.110 114.384 114.554 -0.099 0.000 2.788 265 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 265 T C -0.519 174.085 174.700 -0.161 0.000 1.009 265 T CA -0.167 61.851 62.100 -0.137 0.000 0.949 265 T CB 1.240 70.093 68.868 -0.025 0.000 0.946 265 T HN 0.086 nan 8.240 nan 0.000 0.453 266 T N 2.229 116.668 114.554 -0.191 0.000 2.894 266 T HA 0.600 4.950 4.350 -0.000 0.000 0.309 266 T C 0.936 175.543 174.700 -0.156 0.000 1.208 266 T CA 0.667 62.669 62.100 -0.164 0.000 1.016 266 T CB 0.870 69.634 68.868 -0.174 0.000 1.192 266 T HN 1.683 nan 8.240 nan 0.000 0.491 267 G N 1.930 110.648 108.800 -0.137 0.000 2.162 267 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 267 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 267 G C 0.257 175.096 174.900 -0.102 0.000 0.976 267 G CA 0.891 45.913 45.100 -0.129 0.000 0.655 267 G HN 1.587 nan 8.290 nan 0.000 0.533 268 S N -0.921 114.727 115.700 -0.087 0.000 2.718 268 S HA 0.688 5.158 4.470 -0.000 0.000 0.300 268 S C -0.792 173.779 174.600 -0.049 0.000 1.117 268 S CA 0.053 58.218 58.200 -0.059 0.000 1.002 268 S CB 2.700 65.876 63.200 -0.040 0.000 1.092 268 S HN 0.424 nan 8.310 nan 0.000 0.542 269 D N 0.271 120.649 120.400 -0.038 0.000 2.502 269 D HA 0.470 5.110 4.640 -0.000 0.000 0.249 269 D C -1.341 174.941 176.300 -0.030 0.000 1.092 269 D CA -0.581 53.397 54.000 -0.038 0.000 0.839 269 D CB 1.714 42.491 40.800 -0.038 0.000 1.264 269 D HN 0.376 nan 8.370 nan 0.000 0.511 270 V N 4.623 124.514 119.914 -0.038 0.000 2.311 270 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 270 V C 0.039 176.098 176.094 -0.057 0.000 1.022 270 V CA -0.785 61.493 62.300 -0.037 0.000 0.830 270 V CB 1.316 33.125 31.823 -0.022 0.000 1.012 270 V HN 0.441 nan 8.190 nan 0.000 0.452 271 V N 6.996 126.884 119.914 -0.043 0.000 2.432 271 V HA 0.442 4.562 4.120 -0.000 0.000 0.275 271 V C 0.132 176.205 176.094 -0.036 0.000 1.043 271 V CA -0.196 62.081 62.300 -0.039 0.000 0.925 271 V CB 1.494 33.304 31.823 -0.021 0.000 0.985 271 V HN 0.706 nan 8.190 nan 0.000 0.466 272 I N 5.129 125.675 120.570 -0.040 0.000 2.668 272 I HA 0.350 4.520 4.170 -0.000 0.000 0.276 272 I C -0.267 175.841 176.117 -0.016 0.000 1.139 272 I CA -0.134 61.150 61.300 -0.026 0.000 1.133 272 I CB 0.980 38.962 38.000 -0.031 0.000 1.327 272 I HN 0.747 nan 8.210 nan 0.000 0.520 273 D N 2.316 122.721 120.400 0.009 0.000 2.556 273 D HA 0.123 4.763 4.640 -0.000 0.000 0.237 273 D C 1.149 177.506 176.300 0.097 0.000 1.296 273 D CA 0.012 54.028 54.000 0.027 0.000 0.807 273 D CB 0.656 41.479 40.800 0.039 0.000 1.084 273 D HN 0.501 nan 8.370 nan 0.000 0.510 274 G N 0.367 109.215 108.800 0.079 0.000 2.203 274 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.263 274 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.263 274 G C 1.229 176.196 174.900 0.112 0.000 1.012 274 G CA 0.680 45.837 45.100 0.095 0.000 0.749 274 G HN 1.467 nan 8.290 nan 0.000 0.512 275 G N -1.992 106.870 108.800 0.103 0.000 2.157 275 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 275 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 275 G C 0.860 175.827 174.900 0.113 0.000 0.982 275 G CA 1.339 46.490 45.100 0.086 0.000 0.650 275 G HN 1.674 nan 8.290 nan 0.000 0.527 276 Y N 2.283 122.609 120.300 0.043 0.000 2.128 276 Y HA 0.011 4.561 4.550 -0.000 0.000 0.284 276 Y C 2.229 178.152 175.900 0.038 0.000 1.154 276 Y CA 2.451 60.590 58.100 0.064 0.000 1.149 276 Y CB -0.224 38.291 38.460 0.092 0.000 0.976 276 Y HN 0.549 nan 8.280 nan 0.000 0.505 277 T N 0.691 115.257 114.554 0.021 0.000 2.775 277 T HA 0.238 4.588 4.350 -0.000 0.000 0.287 277 T C 0.238 174.886 174.700 -0.087 0.000 0.909 277 T CA -0.733 61.319 62.100 -0.081 0.000 1.081 277 T CB -0.727 68.164 68.868 0.039 0.000 0.891 277 T HN 0.300 nan 8.240 nan 0.000 0.544 278 C N 0.000 119.217 119.300 -0.139 0.000 2.653 278 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 278 C CA 0.000 58.967 59.018 -0.085 0.000 1.963 278 C CB 0.000 27.683 27.740 -0.094 0.000 2.134 278 C HN 0.000 nan 8.230 nan 0.000 0.568