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 1wtc_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLPTYDDVAS ASERIKKFAN KTPVLTSSTV NKEFVAEVFF KCENFQKMGA DATA SEQUENCE FKFRGALNAL SQLNEAQRKA GVLTFSSGNH AQAIALSAKI LGIPAKIIMP DATA SEQUENCE LDAPEAKVAA TKGYGGQVIM YDRYKDDREK MAKEISEREG LTIIPPYDHP DATA SEQUENCE HVLAGQGTAA KELFEEVGPL DALFVCLGGG GLLSGSALAA RHFAPNCEVY DATA SEQUENCE GVEPEAGNDG QQSFRKGSIV HIDTPKTIAD GAQTQHLGNY TFSIIKEKVD DATA SEQUENCE DILTVSDEEL IDCLKFYAAR MKIVVEPTGC LSFAAARAMK EKLKNKRIGI DATA SEQUENCE IISGGNVDIE RYAHFLSQ 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.125 176.094 0.051 0.000 1.182 6 V CA 0.000 62.310 62.300 0.016 0.000 1.235 6 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 7 L N 1.867 123.129 121.223 0.065 0.000 2.436 7 L HA 0.676 5.017 4.340 0.001 0.000 0.268 7 L C -2.728 174.205 176.870 0.104 0.000 0.974 7 L CA -1.461 53.439 54.840 0.100 0.000 0.826 7 L CB 2.269 44.354 42.059 0.044 0.000 1.291 7 L HN 0.076 nan 8.230 nan 0.000 0.406 8 P HA 0.304 nan 4.420 nan 0.000 0.272 8 P C -0.521 176.830 177.300 0.084 0.000 1.240 8 P CA -0.261 62.903 63.100 0.107 0.000 0.791 8 P CB 0.868 32.645 31.700 0.127 0.000 0.978 9 T N -2.694 111.898 114.554 0.063 0.000 2.864 9 T HA 0.233 4.583 4.350 0.001 0.000 0.289 9 T C 0.591 175.329 174.700 0.063 0.000 1.082 9 T CA -0.473 61.669 62.100 0.069 0.000 1.009 9 T CB 0.275 69.174 68.868 0.052 0.000 1.234 9 T HN 0.279 nan 8.240 nan 0.000 0.526 10 Y N 1.167 121.456 120.300 -0.018 0.000 2.181 10 Y HA -0.184 4.366 4.550 0.001 0.000 0.284 10 Y C 1.880 177.735 175.900 -0.075 0.000 1.179 10 Y CA 2.372 60.438 58.100 -0.057 0.000 1.179 10 Y CB -0.790 37.569 38.460 -0.168 0.000 0.973 10 Y HN 0.707 nan 8.280 nan 0.000 0.519 11 D N 0.255 120.522 120.400 -0.221 0.000 2.116 11 D HA -0.221 4.419 4.640 0.001 0.000 0.193 11 D C 1.610 177.758 176.300 -0.252 0.000 0.998 11 D CA 2.051 55.896 54.000 -0.258 0.000 0.836 11 D CB -0.508 40.234 40.800 -0.097 0.000 0.951 11 D HN 0.534 nan 8.370 nan 0.000 0.449 12 D N -0.025 120.288 120.400 -0.144 0.000 2.144 12 D HA -0.102 4.538 4.640 0.001 0.000 0.199 12 D C 2.205 178.426 176.300 -0.132 0.000 0.984 12 D CA 0.454 54.398 54.000 -0.093 0.000 0.834 12 D CB -0.002 40.796 40.800 -0.004 0.000 0.955 12 D HN 0.049 nan 8.370 nan 0.000 0.465 13 V N 0.903 120.703 119.914 -0.191 0.000 2.358 13 V HA -0.216 3.904 4.120 0.001 0.000 0.246 13 V C 2.388 178.325 176.094 -0.261 0.000 1.047 13 V CA 1.758 63.957 62.300 -0.169 0.000 1.035 13 V CB -0.741 31.020 31.823 -0.102 0.000 0.658 13 V HN 0.260 nan 8.190 nan 0.000 0.452 14 A N 0.676 123.178 122.820 -0.530 0.000 1.930 14 A HA -0.188 4.133 4.320 0.001 0.000 0.217 14 A C 2.544 180.013 177.584 -0.191 0.000 1.175 14 A CA 2.174 53.965 52.037 -0.409 0.000 0.627 14 A CB -0.625 18.034 19.000 -0.567 0.000 0.815 14 A HN 0.676 nan 8.150 nan 0.000 0.443 15 S N 0.038 115.632 115.700 -0.177 0.000 2.371 15 S HA 0.120 4.590 4.470 0.001 0.000 0.224 15 S C 2.145 176.691 174.600 -0.089 0.000 1.029 15 S CA 1.155 59.289 58.200 -0.111 0.000 0.978 15 S CB -0.702 62.437 63.200 -0.101 0.000 0.833 15 S HN 0.874 nan 8.310 nan 0.000 0.466 16 A N 1.802 124.568 122.820 -0.091 0.000 1.940 16 A HA -0.045 4.275 4.320 0.001 0.000 0.219 16 A C 2.460 180.020 177.584 -0.039 0.000 1.176 16 A CA 2.006 54.003 52.037 -0.067 0.000 0.631 16 A CB -1.393 17.579 19.000 -0.045 0.000 0.814 16 A HN 0.551 nan 8.150 nan 0.000 0.446 17 S N -0.712 114.969 115.700 -0.032 0.000 2.359 17 S HA -0.193 4.278 4.470 0.001 0.000 0.224 17 S C 2.045 176.640 174.600 -0.007 0.000 1.035 17 S CA 1.768 59.968 58.200 -0.000 0.000 1.018 17 S CB -0.264 62.945 63.200 0.015 0.000 0.876 17 S HN 0.767 nan 8.310 nan 0.000 0.448 18 E N 1.539 121.723 120.200 -0.026 0.000 2.106 18 E HA -0.070 4.280 4.350 0.001 0.000 0.192 18 E C 2.024 178.605 176.600 -0.032 0.000 0.984 18 E CA 1.159 57.542 56.400 -0.028 0.000 0.806 18 E CB -0.217 29.462 29.700 -0.035 0.000 0.750 18 E HN 0.380 nan 8.360 nan 0.000 0.458 19 R N 0.251 120.729 120.500 -0.037 0.000 2.148 19 R HA -0.008 4.332 4.340 0.001 0.000 0.227 19 R C 2.064 178.362 176.300 -0.003 0.000 1.103 19 R CA 1.500 57.581 56.100 -0.032 0.000 0.983 19 R CB -0.284 29.980 30.300 -0.061 0.000 0.874 19 R HN 0.518 nan 8.270 nan 0.000 0.451 20 I N -2.160 118.412 120.570 0.004 0.000 4.018 20 I HA 0.091 4.261 4.170 0.001 0.000 0.337 20 I C 1.493 177.646 176.117 0.061 0.000 1.327 20 I CA -0.145 61.187 61.300 0.052 0.000 1.100 20 I CB 0.110 38.123 38.000 0.022 0.000 1.025 20 I HN -0.039 nan 8.210 nan 0.000 0.396 21 K N 2.616 123.017 120.400 0.001 0.000 2.160 21 K HA -0.188 4.133 4.320 0.001 0.000 0.206 21 K C 2.038 178.576 176.600 -0.102 0.000 1.047 21 K CA 2.155 58.427 56.287 -0.025 0.000 0.930 21 K CB -0.672 31.807 32.500 -0.036 0.000 0.720 21 K HN 0.390 nan 8.250 nan 0.000 0.450 22 K N 0.547 120.792 120.400 -0.259 0.000 2.365 22 K HA -0.002 4.318 4.320 0.001 0.000 0.199 22 K C 1.459 177.629 176.600 -0.717 0.000 1.045 22 K CA 1.340 57.284 56.287 -0.571 0.000 0.962 22 K CB -0.565 31.399 32.500 -0.893 0.000 0.759 22 K HN 0.392 nan 8.250 nan 0.000 0.469 23 F N -0.998 119.006 119.950 0.090 0.000 2.784 23 F HA 0.463 4.991 4.527 0.001 0.000 0.316 23 F C 1.303 177.246 175.800 0.239 0.000 1.026 23 F CA -0.841 57.253 58.000 0.157 0.000 1.188 23 F CB 0.056 39.185 39.000 0.215 0.000 0.999 23 F HN 0.124 nan 8.300 nan 0.000 0.605 24 A N 0.854 123.930 122.820 0.427 0.000 2.366 24 A HA 0.383 4.704 4.320 0.001 0.000 0.249 24 A C 0.073 177.765 177.584 0.180 0.000 1.084 24 A CA -0.270 52.005 52.037 0.397 0.000 0.794 24 A CB 0.003 19.201 19.000 0.331 0.000 1.034 24 A HN 0.170 nan 8.150 nan 0.000 0.491 25 N N 1.020 119.796 118.700 0.127 0.000 2.498 25 N HA 0.235 4.975 4.740 0.001 0.000 0.287 25 N C -0.716 174.842 175.510 0.080 0.000 1.097 25 N CA -0.304 52.788 53.050 0.070 0.000 0.973 25 N CB 1.184 39.697 38.487 0.042 0.000 1.153 25 N HN 0.368 nan 8.380 nan 0.000 0.472 26 K N 1.582 122.013 120.400 0.051 0.000 2.150 26 K HA 0.111 4.431 4.320 0.001 0.000 0.261 26 K C 0.117 176.740 176.600 0.039 0.000 1.127 26 K CA -0.281 56.032 56.287 0.043 0.000 0.989 26 K CB -0.899 31.614 32.500 0.022 0.000 1.475 26 K HN 0.600 nan 8.250 nan 0.000 0.391 27 T N 1.134 115.729 114.554 0.068 0.000 2.946 27 T HA 0.088 4.438 4.350 0.001 0.000 0.312 27 T C -1.728 173.006 174.700 0.056 0.000 1.066 27 T CA -1.073 61.081 62.100 0.090 0.000 1.138 27 T CB 0.133 69.088 68.868 0.145 0.000 1.014 27 T HN 0.274 nan 8.240 nan 0.000 0.544 28 P HA 0.295 nan 4.420 nan 0.000 0.274 28 P C -0.850 176.491 177.300 0.069 0.000 1.237 28 P CA -0.610 62.496 63.100 0.009 0.000 0.793 28 P CB 0.746 32.398 31.700 -0.081 0.000 0.977 29 V N 3.231 123.183 119.914 0.064 0.000 2.347 29 V HA 0.267 4.388 4.120 0.001 0.000 0.280 29 V C 0.617 176.804 176.094 0.155 0.000 1.021 29 V CA -0.497 61.873 62.300 0.117 0.000 0.847 29 V CB 0.816 32.688 31.823 0.081 0.000 0.990 29 V HN 0.383 nan 8.190 nan 0.000 0.444 30 L N 4.642 125.994 121.223 0.216 0.000 2.352 30 L HA 0.806 5.146 4.340 0.001 0.000 0.269 30 L C 0.401 177.445 176.870 0.290 0.000 1.034 30 L CA -0.339 54.618 54.840 0.195 0.000 0.806 30 L CB 2.195 44.332 42.059 0.129 0.000 1.244 30 L HN 0.760 nan 8.230 nan 0.000 0.447 31 T N -1.945 112.724 114.554 0.192 0.000 2.903 31 T HA 0.526 4.877 4.350 0.001 0.000 0.299 31 T C -0.741 174.025 174.700 0.111 0.000 1.093 31 T CA -0.759 61.437 62.100 0.161 0.000 1.002 31 T CB 1.947 70.864 68.868 0.082 0.000 1.127 31 T HN 0.470 nan 8.240 nan 0.000 0.488 32 S N 0.619 116.388 115.700 0.115 0.000 2.647 32 S HA 0.471 4.942 4.470 0.001 0.000 0.300 32 S C 0.976 175.620 174.600 0.073 0.000 1.129 32 S CA -0.648 57.609 58.200 0.095 0.000 1.029 32 S CB 1.439 64.735 63.200 0.159 0.000 1.007 32 S HN 0.713 nan 8.310 nan 0.000 0.484 33 S N 3.125 118.858 115.700 0.055 0.000 2.399 33 S HA -0.080 4.391 4.470 0.001 0.000 0.231 33 S C 1.791 176.439 174.600 0.079 0.000 1.022 33 S CA 1.816 60.044 58.200 0.047 0.000 0.983 33 S CB -0.297 62.927 63.200 0.039 0.000 0.803 33 S HN 0.861 nan 8.310 nan 0.000 0.480 34 T N 1.945 116.570 114.554 0.118 0.000 2.746 34 T HA -0.053 4.298 4.350 0.001 0.000 0.267 34 T C 1.934 176.769 174.700 0.225 0.000 1.039 34 T CA 1.216 63.424 62.100 0.179 0.000 1.142 34 T CB -0.371 68.636 68.868 0.232 0.000 0.866 34 T HN 0.206 nan 8.240 nan 0.000 0.444 35 V N 2.370 122.428 119.914 0.240 0.000 2.358 35 V HA -0.155 3.965 4.120 0.001 0.000 0.246 35 V C 2.408 178.534 176.094 0.053 0.000 1.047 35 V CA 1.472 63.868 62.300 0.160 0.000 1.035 35 V CB -0.673 31.225 31.823 0.125 0.000 0.658 35 V HN 0.404 nan 8.190 nan 0.000 0.452 36 N N 0.880 119.585 118.700 0.008 0.000 2.104 36 N HA -0.175 4.566 4.740 0.001 0.000 0.190 36 N C 1.998 177.559 175.510 0.085 0.000 1.024 36 N CA 2.163 55.208 53.050 -0.008 0.000 0.853 36 N CB -0.567 37.897 38.487 -0.039 0.000 1.008 36 N HN 0.612 nan 8.380 nan 0.000 0.424 37 K N 1.356 121.813 120.400 0.096 0.000 2.026 37 K HA -0.111 4.210 4.320 0.001 0.000 0.208 37 K C 1.994 178.668 176.600 0.124 0.000 1.048 37 K CA 1.740 58.083 56.287 0.094 0.000 0.929 37 K CB -1.041 31.508 32.500 0.081 0.000 0.713 37 K HN 0.484 nan 8.250 nan 0.000 0.439 38 E N -1.247 119.061 120.200 0.180 0.000 2.058 38 E HA -0.144 4.207 4.350 0.001 0.000 0.194 38 E C 1.593 178.307 176.600 0.191 0.000 0.997 38 E CA 1.568 58.080 56.400 0.187 0.000 0.801 38 E CB -0.139 29.722 29.700 0.267 0.000 0.746 38 E HN 0.614 nan 8.360 nan 0.000 0.450 39 F N -0.369 119.564 119.950 -0.028 0.000 2.743 39 F HA 0.100 4.628 4.527 0.001 0.000 0.297 39 F C 0.854 176.643 175.800 -0.019 0.000 1.131 39 F CA 0.187 58.166 58.000 -0.035 0.000 1.426 39 F CB 0.535 39.514 39.000 -0.035 0.000 1.116 39 F HN -0.212 nan 8.300 nan 0.000 0.583 40 V N 0.160 120.176 119.914 0.169 0.000 5.767 40 V HA -0.205 3.916 4.120 0.001 0.000 0.311 40 V C 0.212 176.366 176.094 0.099 0.000 0.532 40 V CA 0.463 62.821 62.300 0.096 0.000 0.659 40 V CB -2.729 29.130 31.823 0.060 0.000 0.353 40 V HN 0.503 nan 8.190 nan 0.000 1.082 41 A N -0.332 122.548 122.820 0.100 0.000 2.506 41 A HA 0.849 5.170 4.320 0.001 0.000 0.305 41 A C -0.823 176.740 177.584 -0.036 0.000 1.166 41 A CA -0.616 51.456 52.037 0.060 0.000 0.638 41 A CB 1.162 20.230 19.000 0.113 0.000 1.336 41 A HN 0.379 nan 8.150 nan 0.000 0.493 42 E N 0.253 120.394 120.200 -0.099 0.000 2.155 42 E HA 0.533 4.883 4.350 0.001 0.000 0.264 42 E C -1.417 174.837 176.600 -0.578 0.000 0.886 42 E CA -0.593 55.625 56.400 -0.304 0.000 0.752 42 E CB 2.045 31.633 29.700 -0.187 0.000 1.133 42 E HN 0.380 nan 8.360 nan 0.000 0.414 43 V N 3.642 123.109 119.914 -0.745 0.000 2.513 43 V HA 0.451 4.571 4.120 0.001 0.000 0.299 43 V C -0.749 174.717 176.094 -1.048 0.000 1.035 43 V CA -0.791 61.020 62.300 -0.814 0.000 0.889 43 V CB 0.727 32.083 31.823 -0.778 0.000 0.988 43 V HN 0.511 nan 8.190 nan 0.000 0.440 44 F N 3.665 123.383 119.950 -0.386 0.000 2.477 44 F HA 0.647 5.175 4.527 0.001 0.000 0.335 44 F C -0.457 175.107 175.800 -0.393 0.000 1.130 44 F CA -0.783 57.054 58.000 -0.271 0.000 0.948 44 F CB 1.443 40.345 39.000 -0.163 0.000 1.154 44 F HN 0.275 nan 8.300 nan 0.000 0.439 45 F N 2.546 122.553 119.950 0.095 0.000 2.361 45 F HA 0.416 4.943 4.527 0.001 0.000 0.364 45 F C 0.212 176.040 175.800 0.047 0.000 1.117 45 F CA -1.029 56.997 58.000 0.043 0.000 1.071 45 F CB 1.368 40.370 39.000 0.004 0.000 1.188 45 F HN 0.185 nan 8.300 nan 0.000 0.464 46 K N 3.561 124.063 120.400 0.169 0.000 2.267 46 K HA 0.355 4.676 4.320 0.001 0.000 0.282 46 K C -1.207 175.468 176.600 0.125 0.000 1.078 46 K CA -0.241 56.108 56.287 0.103 0.000 0.903 46 K CB 0.157 32.669 32.500 0.020 0.000 1.111 46 K HN 0.667 nan 8.250 nan 0.000 0.475 47 C N 5.791 125.185 119.300 0.156 0.000 2.145 47 C HA 0.240 4.700 4.460 0.001 0.000 0.374 47 C C 0.893 175.966 174.990 0.139 0.000 1.035 47 C CA -0.793 58.312 59.018 0.145 0.000 1.431 47 C CB -0.751 27.176 27.740 0.312 0.000 1.789 47 C HN 0.772 nan 8.230 nan 0.000 0.483 48 E N 2.186 122.432 120.200 0.078 0.000 2.511 48 E HA -0.085 4.266 4.350 0.001 0.000 0.196 48 E C 1.626 178.233 176.600 0.010 0.000 1.066 48 E CA 0.337 56.800 56.400 0.104 0.000 0.871 48 E CB -0.050 29.763 29.700 0.189 0.000 0.863 48 E HN 0.819 nan 8.360 nan 0.000 0.520 49 N N 0.007 118.610 118.700 -0.161 0.000 2.459 49 N HA -0.140 4.601 4.740 0.001 0.000 0.181 49 N C 1.061 176.344 175.510 -0.380 0.000 1.046 49 N CA 0.589 53.445 53.050 -0.324 0.000 0.904 49 N CB -0.517 37.654 38.487 -0.528 0.000 0.964 49 N HN 0.106 nan 8.380 nan 0.000 0.444 50 F N 0.307 120.239 119.950 -0.031 0.000 2.727 50 F HA 0.280 4.808 4.527 0.001 0.000 0.302 50 F C 1.324 177.103 175.800 -0.034 0.000 1.097 50 F CA -0.655 57.324 58.000 -0.035 0.000 1.330 50 F CB -0.358 38.623 39.000 -0.031 0.000 1.084 50 F HN -0.033 nan 8.300 nan 0.000 0.578 51 Q N 1.487 121.351 119.800 0.107 0.000 2.443 51 Q HA 0.100 4.441 4.340 0.001 0.000 0.232 51 Q C 0.126 176.084 176.000 -0.070 0.000 1.026 51 Q CA -0.187 55.648 55.803 0.053 0.000 0.924 51 Q CB 0.566 29.363 28.738 0.099 0.000 1.256 51 Q HN -0.104 nan 8.270 nan 0.000 0.519 52 K N 3.330 123.581 120.400 -0.249 0.000 2.524 52 K HA -0.070 4.251 4.320 0.001 0.000 0.279 52 K C 0.754 177.116 176.600 -0.398 0.000 0.993 52 K CA 1.126 57.103 56.287 -0.518 0.000 1.030 52 K CB -0.352 31.325 32.500 -1.372 0.000 0.891 52 K HN 0.974 nan 8.250 nan 0.000 0.488 53 M N -1.112 118.340 119.600 -0.246 0.000 2.949 53 M HA -0.269 4.211 4.480 0.001 0.000 0.194 53 M C 0.632 176.913 176.300 -0.033 0.000 0.618 53 M CA 2.087 57.329 55.300 -0.097 0.000 0.742 53 M CB -1.978 30.523 32.600 -0.165 0.000 2.662 53 M HN 0.902 nan 8.290 nan 0.000 0.291 54 G N 0.253 109.017 108.800 -0.060 0.000 2.157 54 G HA2 0.285 4.245 3.960 0.001 0.000 0.239 54 G HA3 0.285 4.245 3.960 0.001 0.000 0.239 54 G C 0.139 175.003 174.900 -0.059 0.000 0.982 54 G CA 0.561 45.623 45.100 -0.064 0.000 0.650 54 G HN 2.230 nan 8.290 nan 0.000 0.527 55 A N -1.010 121.788 122.820 -0.036 0.000 2.604 55 A HA 0.766 5.086 4.320 0.001 0.000 0.295 55 A C 0.544 178.133 177.584 0.007 0.000 1.067 55 A CA 0.145 52.167 52.037 -0.024 0.000 0.683 55 A CB 0.025 18.959 19.000 -0.110 0.000 1.281 55 A HN 1.359 nan 8.150 nan 0.000 0.407 56 F N 0.948 120.937 119.950 0.065 0.000 2.192 56 F HA -0.139 4.389 4.527 0.001 0.000 0.301 56 F C 1.698 177.571 175.800 0.121 0.000 1.079 56 F CA 1.772 59.828 58.000 0.093 0.000 1.303 56 F CB -0.419 38.625 39.000 0.073 0.000 1.024 56 F HN 0.489 nan 8.300 nan 0.000 0.494 57 K N 0.613 120.510 120.400 -0.838 0.000 2.242 57 K HA -0.267 4.053 4.320 0.001 0.000 0.206 57 K C 1.911 178.452 176.600 -0.099 0.000 1.045 57 K CA 1.761 57.726 56.287 -0.537 0.000 0.930 57 K CB -1.161 31.053 32.500 -0.477 0.000 0.726 57 K HN 0.474 nan 8.250 nan 0.000 0.462 58 F N 2.295 122.157 119.950 -0.148 0.000 2.161 58 F HA -0.227 4.301 4.527 0.001 0.000 0.300 58 F C 2.209 177.989 175.800 -0.034 0.000 1.089 58 F CA 1.423 59.364 58.000 -0.099 0.000 1.282 58 F CB -0.067 38.885 39.000 -0.081 0.000 1.010 58 F HN -0.055 nan 8.300 nan 0.000 0.485 59 R N -0.134 120.377 120.500 0.019 0.000 2.082 59 R HA -0.120 4.221 4.340 0.001 0.000 0.234 59 R C 2.652 178.904 176.300 -0.079 0.000 1.136 59 R CA 1.532 57.620 56.100 -0.021 0.000 0.935 59 R CB -1.494 28.896 30.300 0.148 0.000 0.842 59 R HN 0.439 nan 8.270 nan 0.000 0.430 60 G N 0.477 109.286 108.800 0.015 0.000 2.422 60 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 60 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 60 G C 1.548 176.410 174.900 -0.063 0.000 1.146 60 G CA 0.795 45.905 45.100 0.017 0.000 0.769 60 G HN 0.428 nan 8.290 nan 0.000 0.547 61 A N 0.523 123.277 122.820 -0.110 0.000 1.858 61 A HA 0.061 4.381 4.320 0.001 0.000 0.216 61 A C 2.360 179.781 177.584 -0.272 0.000 1.190 61 A CA 1.699 53.632 52.037 -0.173 0.000 0.617 61 A CB -0.557 18.303 19.000 -0.232 0.000 0.827 61 A HN 0.437 nan 8.150 nan 0.000 0.443 62 L N 0.584 121.542 121.223 -0.441 0.000 2.017 62 L HA -0.184 4.157 4.340 0.001 0.000 0.208 62 L C 2.055 178.772 176.870 -0.254 0.000 1.073 62 L CA 2.679 57.247 54.840 -0.454 0.000 0.745 62 L CB -0.936 40.679 42.059 -0.739 0.000 0.894 62 L HN 0.518 nan 8.230 nan 0.000 0.432 63 N N -0.368 118.209 118.700 -0.205 0.000 2.104 63 N HA -0.199 4.541 4.740 0.001 0.000 0.190 63 N C 1.771 177.190 175.510 -0.151 0.000 1.024 63 N CA 1.830 54.792 53.050 -0.147 0.000 0.853 63 N CB -0.279 38.147 38.487 -0.102 0.000 1.008 63 N HN 0.510 nan 8.380 nan 0.000 0.424 64 A N 0.296 123.039 122.820 -0.127 0.000 1.898 64 A HA -0.008 4.313 4.320 0.001 0.000 0.216 64 A C 2.281 179.807 177.584 -0.096 0.000 1.181 64 A CA 0.972 52.947 52.037 -0.103 0.000 0.620 64 A CB -0.729 18.148 19.000 -0.206 0.000 0.819 64 A HN 0.361 nan 8.150 nan 0.000 0.442 65 L N -0.313 120.832 121.223 -0.131 0.000 2.201 65 L HA -0.090 4.250 4.340 0.001 0.000 0.212 65 L C 2.388 179.203 176.870 -0.092 0.000 1.105 65 L CA 1.133 55.905 54.840 -0.114 0.000 0.775 65 L CB -0.326 41.645 42.059 -0.147 0.000 0.913 65 L HN 0.275 nan 8.230 nan 0.000 0.440 66 S N -0.705 114.933 115.700 -0.103 0.000 2.555 66 S HA -0.100 4.370 4.470 0.001 0.000 0.230 66 S C 1.440 176.001 174.600 -0.065 0.000 0.978 66 S CA 0.780 58.935 58.200 -0.075 0.000 0.934 66 S CB -0.067 63.092 63.200 -0.069 0.000 0.766 66 S HN 0.487 nan 8.310 nan 0.000 0.533 67 Q N 0.328 120.088 119.800 -0.067 0.000 2.172 67 Q HA 0.326 4.667 4.340 0.001 0.000 0.217 67 Q C -0.462 175.554 176.000 0.027 0.000 0.832 67 Q CA -0.114 55.665 55.803 -0.039 0.000 1.010 67 Q CB 0.453 29.113 28.738 -0.131 0.000 1.133 67 Q HN 0.415 nan 8.270 nan 0.000 0.489 68 L N 1.908 123.135 121.223 0.007 0.000 2.399 68 L HA 0.248 4.589 4.340 0.001 0.000 0.266 68 L C 0.391 177.267 176.870 0.010 0.000 1.114 68 L CA -0.798 54.051 54.840 0.015 0.000 0.804 68 L CB 0.545 42.601 42.059 -0.005 0.000 1.146 68 L HN 0.243 nan 8.230 nan 0.000 0.451 69 N N -0.209 118.500 118.700 0.015 0.000 2.445 69 N HA -0.002 4.738 4.740 0.001 0.000 0.264 69 N C 0.492 176.005 175.510 0.005 0.000 1.227 69 N CA -0.553 52.504 53.050 0.011 0.000 0.963 69 N CB 0.648 39.144 38.487 0.015 0.000 1.188 69 N HN 0.545 nan 8.380 nan 0.000 0.491 70 E N 0.549 120.751 120.200 0.004 0.000 2.086 70 E HA -0.253 4.097 4.350 0.001 0.000 0.200 70 E C 1.798 178.398 176.600 0.001 0.000 1.012 70 E CA 2.220 58.621 56.400 0.001 0.000 0.812 70 E CB -0.726 28.976 29.700 0.003 0.000 0.743 70 E HN 0.704 nan 8.360 nan 0.000 0.453 71 A N 0.174 122.996 122.820 0.004 0.000 1.883 71 A HA -0.296 4.024 4.320 0.001 0.000 0.217 71 A C 2.171 179.756 177.584 0.002 0.000 1.186 71 A CA 2.028 54.067 52.037 0.004 0.000 0.624 71 A CB -0.695 18.308 19.000 0.006 0.000 0.822 71 A HN 0.406 nan 8.150 nan 0.000 0.444 72 Q N -0.848 118.953 119.800 0.003 0.000 2.079 72 Q HA -0.127 4.213 4.340 0.001 0.000 0.200 72 Q C 2.359 178.355 176.000 -0.006 0.000 0.974 72 Q CA 1.382 57.185 55.803 0.001 0.000 0.840 72 Q CB -0.180 28.560 28.738 0.003 0.000 0.898 72 Q HN 0.609 nan 8.270 nan 0.000 0.430 73 R N 0.766 121.260 120.500 -0.009 0.000 2.096 73 R HA -0.108 4.233 4.340 0.001 0.000 0.235 73 R C 2.042 178.334 176.300 -0.013 0.000 1.127 73 R CA 1.171 57.261 56.100 -0.016 0.000 0.968 73 R CB -0.103 30.187 30.300 -0.017 0.000 0.861 73 R HN 0.188 nan 8.270 nan 0.000 0.440 74 K N 0.255 120.650 120.400 -0.007 0.000 2.116 74 K HA 0.025 4.346 4.320 0.001 0.000 0.203 74 K C 2.122 178.720 176.600 -0.004 0.000 1.052 74 K CA 1.067 57.351 56.287 -0.005 0.000 0.952 74 K CB 0.008 32.507 32.500 -0.002 0.000 0.729 74 K HN 0.101 nan 8.250 nan 0.000 0.446 75 A N 1.318 124.136 122.820 -0.003 0.000 1.929 75 A HA 0.179 4.500 4.320 0.001 0.000 0.216 75 A C 1.054 178.637 177.584 -0.002 0.000 1.176 75 A CA 1.331 53.367 52.037 -0.001 0.000 0.628 75 A CB -0.484 18.517 19.000 0.002 0.000 0.816 75 A HN 0.409 nan 8.150 nan 0.000 0.444 76 G N -2.334 106.462 108.800 -0.007 0.000 2.603 76 G HA2 0.293 4.253 3.960 0.001 0.000 0.686 76 G HA3 0.293 4.253 3.960 0.001 0.000 0.686 76 G C -0.294 174.599 174.900 -0.011 0.000 1.286 76 G CA -0.085 45.008 45.100 -0.011 0.000 0.871 76 G HN 1.717 nan 8.290 nan 0.000 0.568 77 V N -1.885 118.018 119.914 -0.018 0.000 3.158 77 V HA 0.979 5.100 4.120 0.001 0.000 0.315 77 V C 0.063 176.153 176.094 -0.007 0.000 1.148 77 V CA -0.698 61.591 62.300 -0.019 0.000 1.042 77 V CB 1.944 33.739 31.823 -0.047 0.000 1.101 77 V HN 1.915 nan 8.190 nan 0.000 0.448 78 L N 0.671 121.897 121.223 0.004 0.000 2.472 78 L HA 0.823 5.164 4.340 0.001 0.000 0.260 78 L C -0.757 176.134 176.870 0.034 0.000 0.963 78 L CA 0.111 54.971 54.840 0.033 0.000 0.829 78 L CB 2.255 44.354 42.059 0.066 0.000 1.348 78 L HN 1.091 nan 8.230 nan 0.000 0.408 79 T N 2.126 116.701 114.554 0.035 0.000 2.903 79 T HA 0.623 4.974 4.350 0.001 0.000 0.299 79 T C -0.453 174.299 174.700 0.087 0.000 1.093 79 T CA -0.255 61.830 62.100 -0.025 0.000 1.002 79 T CB 1.186 69.980 68.868 -0.122 0.000 1.127 79 T HN 0.502 nan 8.240 nan 0.000 0.488 80 F N 1.112 121.077 119.950 0.024 0.000 2.880 80 F HA 0.562 5.090 4.527 0.001 0.000 0.328 80 F C 0.376 176.199 175.800 0.039 0.000 1.146 80 F CA -0.800 57.209 58.000 0.015 0.000 1.135 80 F CB -0.313 38.664 39.000 -0.038 0.000 1.151 80 F HN 0.430 nan 8.300 nan 0.000 0.523 81 S N 1.237 116.825 115.700 -0.186 0.000 2.562 81 S HA 0.242 4.712 4.470 0.001 0.000 0.281 81 S C 1.323 175.956 174.600 0.055 0.000 1.333 81 S CA 0.332 58.484 58.200 -0.080 0.000 1.052 81 S CB 0.749 63.906 63.200 -0.072 0.000 0.884 81 S HN 0.504 nan 8.310 nan 0.000 0.506 82 S N 3.322 119.075 115.700 0.089 0.000 2.593 82 S HA 0.285 4.756 4.470 0.001 0.000 0.217 82 S C 0.890 175.530 174.600 0.067 0.000 0.966 82 S CA -0.071 58.188 58.200 0.098 0.000 0.914 82 S CB -0.214 63.054 63.200 0.114 0.000 0.776 82 S HN 0.811 nan 8.310 nan 0.000 0.523 83 G N 1.162 109.996 108.800 0.056 0.000 2.642 83 G HA2 0.341 4.301 3.960 0.001 0.000 0.291 83 G HA3 0.341 4.301 3.960 0.001 0.000 0.291 83 G C 0.408 175.328 174.900 0.034 0.000 1.345 83 G CA -0.763 44.365 45.100 0.047 0.000 1.043 83 G HN 0.181 nan 8.290 nan 0.000 0.528 84 N N -0.792 117.916 118.700 0.012 0.000 2.430 84 N HA -0.145 4.595 4.740 0.001 0.000 0.186 84 N C 1.698 177.196 175.510 -0.021 0.000 1.032 84 N CA 0.895 53.932 53.050 -0.022 0.000 0.893 84 N CB -0.220 38.217 38.487 -0.083 0.000 0.957 84 N HN 0.657 nan 8.380 nan 0.000 0.442 85 H N 1.049 120.055 119.070 -0.107 0.000 2.387 85 H HA 0.027 4.584 4.556 0.001 0.000 0.299 85 H C 1.885 177.152 175.328 -0.101 0.000 1.090 85 H CA 1.738 57.712 56.048 -0.123 0.000 1.332 85 H CB -0.152 29.535 29.762 -0.125 0.000 1.386 85 H HN 0.202 nan 8.280 nan 0.000 0.516 86 A N 0.184 122.950 122.820 -0.090 0.000 1.865 86 A HA -0.238 4.082 4.320 0.001 0.000 0.217 86 A C 2.264 179.786 177.584 -0.104 0.000 1.191 86 A CA 2.006 53.971 52.037 -0.120 0.000 0.623 86 A CB -0.477 18.510 19.000 -0.021 0.000 0.826 86 A HN 0.513 nan 8.150 nan 0.000 0.444 87 Q N -0.539 119.238 119.800 -0.038 0.000 2.311 87 Q HA 0.244 4.585 4.340 0.001 0.000 0.203 87 Q C 2.153 178.085 176.000 -0.112 0.000 0.954 87 Q CA 1.212 57.022 55.803 0.013 0.000 0.885 87 Q CB -0.570 28.249 28.738 0.135 0.000 0.963 87 Q HN 0.654 nan 8.270 nan 0.000 0.471 88 A N 0.528 123.270 122.820 -0.130 0.000 1.873 88 A HA -0.144 4.177 4.320 0.001 0.000 0.215 88 A C 1.843 179.312 177.584 -0.191 0.000 1.186 88 A CA 1.107 53.076 52.037 -0.112 0.000 0.616 88 A CB -0.430 18.499 19.000 -0.119 0.000 0.823 88 A HN 0.271 nan 8.150 nan 0.000 0.442 89 I N -0.004 120.380 120.570 -0.310 0.000 2.202 89 I HA -0.222 3.948 4.170 0.001 0.000 0.242 89 I C 2.982 178.986 176.117 -0.189 0.000 1.091 89 I CA 1.410 62.528 61.300 -0.304 0.000 1.368 89 I CB -1.594 36.165 38.000 -0.402 0.000 1.058 89 I HN 0.369 nan 8.210 nan 0.000 0.410 90 A N 0.869 123.605 122.820 -0.140 0.000 1.865 90 A HA -0.245 4.075 4.320 0.001 0.000 0.217 90 A C 2.333 179.851 177.584 -0.110 0.000 1.191 90 A CA 1.891 53.890 52.037 -0.063 0.000 0.623 90 A CB -1.019 18.017 19.000 0.059 0.000 0.826 90 A HN 0.391 nan 8.150 nan 0.000 0.444 91 L N -0.222 120.830 121.223 -0.284 0.000 2.056 91 L HA -0.052 4.288 4.340 0.001 0.000 0.207 91 L C 2.502 179.298 176.870 -0.123 0.000 1.078 91 L CA 2.540 57.151 54.840 -0.382 0.000 0.749 91 L CB -0.691 40.898 42.059 -0.783 0.000 0.901 91 L HN 0.286 nan 8.230 nan 0.000 0.433 92 S N 0.069 115.721 115.700 -0.080 0.000 2.356 92 S HA -0.172 4.298 4.470 0.001 0.000 0.223 92 S C 2.119 176.614 174.600 -0.174 0.000 1.032 92 S CA 1.196 59.302 58.200 -0.156 0.000 1.005 92 S CB -0.711 62.306 63.200 -0.304 0.000 0.867 92 S HN 0.677 nan 8.310 nan 0.000 0.449 93 A N 1.744 124.477 122.820 -0.146 0.000 1.908 93 A HA -0.190 4.130 4.320 0.001 0.000 0.218 93 A C 2.037 179.561 177.584 -0.100 0.000 1.181 93 A CA 1.997 53.965 52.037 -0.116 0.000 0.627 93 A CB -0.562 18.384 19.000 -0.091 0.000 0.818 93 A HN 0.514 nan 8.150 nan 0.000 0.445 94 K N -0.306 120.044 120.400 -0.084 0.000 2.057 94 K HA -0.069 4.252 4.320 0.001 0.000 0.206 94 K C 1.831 178.369 176.600 -0.104 0.000 1.050 94 K CA 1.516 57.767 56.287 -0.061 0.000 0.935 94 K CB -0.318 32.173 32.500 -0.015 0.000 0.715 94 K HN 0.479 nan 8.250 nan 0.000 0.439 95 I N 1.162 121.632 120.570 -0.167 0.000 2.264 95 I HA -0.266 3.904 4.170 0.001 0.000 0.248 95 I C 1.774 177.697 176.117 -0.323 0.000 1.111 95 I CA 1.153 62.271 61.300 -0.303 0.000 1.382 95 I CB -0.021 37.694 38.000 -0.474 0.000 1.060 95 I HN 0.209 nan 8.210 nan 0.000 0.418 96 L N 0.200 121.277 121.223 -0.244 0.000 2.592 96 L HA 0.217 4.558 4.340 0.001 0.000 0.227 96 L C 1.335 178.149 176.870 -0.093 0.000 1.127 96 L CA 0.322 55.061 54.840 -0.168 0.000 0.884 96 L CB -0.199 41.771 42.059 -0.149 0.000 1.065 96 L HN 0.454 nan 8.230 nan 0.000 0.457 97 G N 1.302 110.053 108.800 -0.082 0.000 2.176 97 G HA2 -0.285 3.676 3.960 0.001 0.000 0.252 97 G HA3 -0.285 3.676 3.960 0.001 0.000 0.252 97 G C 0.058 174.934 174.900 -0.040 0.000 1.024 97 G CA -0.044 45.027 45.100 -0.047 0.000 0.755 97 G HN 0.326 nan 8.290 nan 0.000 0.507 98 I N 1.995 122.534 120.570 -0.051 0.000 2.359 98 I HA 0.337 4.508 4.170 0.001 0.000 0.294 98 I C -1.631 174.465 176.117 -0.035 0.000 0.987 98 I CA -2.573 58.701 61.300 -0.043 0.000 1.225 98 I CB 1.852 39.818 38.000 -0.056 0.000 1.366 98 I HN -0.083 nan 8.210 nan 0.000 0.466 99 P HA 0.233 nan 4.420 nan 0.000 0.271 99 P C -1.134 176.156 177.300 -0.018 0.000 1.216 99 P CA -0.275 62.816 63.100 -0.015 0.000 0.776 99 P CB 1.319 33.014 31.700 -0.008 0.000 0.881 100 A N 3.198 126.010 122.820 -0.012 0.000 2.359 100 A HA 0.527 4.848 4.320 0.001 0.000 0.303 100 A C -0.489 177.097 177.584 0.003 0.000 1.066 100 A CA -0.726 51.303 52.037 -0.014 0.000 0.730 100 A CB 1.289 20.271 19.000 -0.029 0.000 1.211 100 A HN 0.419 nan 8.150 nan 0.000 0.439 101 K N 2.485 122.890 120.400 0.009 0.000 2.206 101 K HA 0.597 4.918 4.320 0.001 0.000 0.264 101 K C -1.062 175.560 176.600 0.036 0.000 0.967 101 K CA -0.570 55.732 56.287 0.025 0.000 0.844 101 K CB 1.676 34.194 32.500 0.030 0.000 1.099 101 K HN 0.554 nan 8.250 nan 0.000 0.441 102 I N 4.742 125.340 120.570 0.047 0.000 2.410 102 I HA 0.327 4.497 4.170 0.001 0.000 0.286 102 I C 0.039 176.215 176.117 0.097 0.000 1.009 102 I CA -0.673 60.663 61.300 0.061 0.000 1.111 102 I CB 1.097 39.126 38.000 0.048 0.000 1.262 102 I HN 0.530 nan 8.210 nan 0.000 0.443 103 I N 7.035 127.689 120.570 0.140 0.000 2.352 103 I HA 0.330 4.501 4.170 0.001 0.000 0.290 103 I C 0.092 176.363 176.117 0.256 0.000 1.036 103 I CA 0.128 61.543 61.300 0.192 0.000 1.336 103 I CB 0.630 38.737 38.000 0.179 0.000 1.407 103 I HN 0.431 nan 8.210 nan 0.000 0.497 104 M N 7.843 127.601 119.600 0.264 0.000 2.572 104 M HA 0.487 4.967 4.480 0.001 0.000 0.299 104 M C -2.707 173.628 176.300 0.059 0.000 1.205 104 M CA -1.916 53.510 55.300 0.210 0.000 0.876 104 M CB 2.284 34.938 32.600 0.089 0.000 1.728 104 M HN 0.124 nan 8.290 nan 0.000 0.458 105 P HA 0.167 nan 4.420 nan 0.000 0.271 105 P C 0.414 177.523 177.300 -0.319 0.000 1.218 105 P CA -0.244 62.480 63.100 -0.627 0.000 0.780 105 P CB 0.608 32.066 31.700 -0.405 0.000 0.901 106 L N 1.438 122.467 121.223 -0.323 0.000 2.129 106 L HA -0.182 4.158 4.340 0.001 0.000 0.212 106 L C 1.342 178.147 176.870 -0.108 0.000 1.087 106 L CA 1.686 56.433 54.840 -0.155 0.000 0.757 106 L CB -0.558 41.434 42.059 -0.112 0.000 0.896 106 L HN 0.511 nan 8.230 nan 0.000 0.434 107 D N -0.557 119.767 120.400 -0.127 0.000 2.491 107 D HA 0.122 4.763 4.640 0.001 0.000 0.228 107 D C 0.593 176.849 176.300 -0.073 0.000 1.183 107 D CA -0.163 53.788 54.000 -0.083 0.000 0.827 107 D CB -0.124 40.630 40.800 -0.076 0.000 0.989 107 D HN 0.073 nan 8.370 nan 0.000 0.494 108 A N 1.330 124.106 122.820 -0.073 0.000 2.520 108 A HA 0.341 4.661 4.320 0.001 0.000 0.235 108 A C -2.080 175.485 177.584 -0.031 0.000 1.065 108 A CA -0.770 51.241 52.037 -0.043 0.000 0.764 108 A CB -0.384 18.600 19.000 -0.027 0.000 1.002 108 A HN 0.111 nan 8.150 nan 0.000 0.502 109 P HA 0.047 nan 4.420 nan 0.000 0.264 109 P C 0.605 177.892 177.300 -0.022 0.000 1.183 109 P CA 0.128 63.216 63.100 -0.020 0.000 0.763 109 P CB 0.477 32.170 31.700 -0.012 0.000 0.807 110 E N 2.548 122.733 120.200 -0.024 0.000 2.048 110 E HA -0.308 4.043 4.350 0.001 0.000 0.202 110 E C 1.982 178.562 176.600 -0.033 0.000 1.021 110 E CA 1.897 58.281 56.400 -0.027 0.000 0.825 110 E CB -0.429 29.256 29.700 -0.025 0.000 0.756 110 E HN 0.556 nan 8.360 nan 0.000 0.454 111 A N 1.474 124.275 122.820 -0.033 0.000 1.917 111 A HA -0.290 4.031 4.320 0.001 0.000 0.219 111 A C 2.071 179.625 177.584 -0.050 0.000 1.182 111 A CA 1.956 53.967 52.037 -0.043 0.000 0.633 111 A CB -0.494 18.485 19.000 -0.035 0.000 0.819 111 A HN 0.110 nan 8.150 nan 0.000 0.448 112 K N -0.440 119.941 120.400 -0.032 0.000 2.097 112 K HA -0.055 4.265 4.320 0.001 0.000 0.205 112 K C 1.826 178.408 176.600 -0.029 0.000 1.050 112 K CA 1.406 57.679 56.287 -0.022 0.000 0.938 112 K CB -0.203 32.295 32.500 -0.002 0.000 0.718 112 K HN 0.274 nan 8.250 nan 0.000 0.442 113 V N 1.275 121.171 119.914 -0.030 0.000 2.358 113 V HA -0.216 3.904 4.120 0.001 0.000 0.246 113 V C 2.424 178.485 176.094 -0.055 0.000 1.047 113 V CA 1.960 64.242 62.300 -0.030 0.000 1.035 113 V CB -0.590 31.218 31.823 -0.025 0.000 0.658 113 V HN 0.453 nan 8.190 nan 0.000 0.452 114 A N -0.069 122.709 122.820 -0.071 0.000 1.933 114 A HA -0.077 4.244 4.320 0.001 0.000 0.218 114 A C 2.411 179.892 177.584 -0.171 0.000 1.175 114 A CA 1.963 53.941 52.037 -0.098 0.000 0.628 114 A CB -0.699 18.249 19.000 -0.087 0.000 0.814 114 A HN 0.555 nan 8.150 nan 0.000 0.444 115 A N -0.833 121.867 122.820 -0.201 0.000 1.877 115 A HA -0.083 4.238 4.320 0.001 0.000 0.216 115 A C 2.310 179.598 177.584 -0.492 0.000 1.186 115 A CA 2.287 54.084 52.037 -0.400 0.000 0.620 115 A CB -1.290 17.556 19.000 -0.257 0.000 0.822 115 A HN 0.426 nan 8.150 nan 0.000 0.443 116 T N 0.224 114.683 114.554 -0.157 0.000 2.746 116 T HA -0.138 4.213 4.350 0.001 0.000 0.267 116 T C 1.864 176.553 174.700 -0.019 0.000 1.039 116 T CA 1.782 63.885 62.100 0.005 0.000 1.142 116 T CB -0.213 68.676 68.868 0.034 0.000 0.866 116 T HN 0.559 nan 8.240 nan 0.000 0.444 117 K N 0.589 120.949 120.400 -0.067 0.000 2.217 117 K HA 0.059 4.380 4.320 0.001 0.000 0.202 117 K C 2.603 179.159 176.600 -0.074 0.000 1.051 117 K CA 0.862 57.121 56.287 -0.046 0.000 0.952 117 K CB -0.272 32.202 32.500 -0.044 0.000 0.736 117 K HN 0.364 nan 8.250 nan 0.000 0.453 118 G N 0.265 108.958 108.800 -0.178 0.000 2.443 118 G HA2 -0.199 3.761 3.960 0.001 0.000 0.219 118 G HA3 -0.199 3.761 3.960 0.001 0.000 0.219 118 G C 0.753 175.577 174.900 -0.127 0.000 1.131 118 G CA 0.486 45.462 45.100 -0.206 0.000 0.775 118 G HN 0.223 nan 8.290 nan 0.000 0.547 119 Y N 0.443 120.726 120.300 -0.027 0.000 2.470 119 Y HA 0.350 4.901 4.550 0.001 0.000 0.284 119 Y C 2.032 177.916 175.900 -0.028 0.000 1.188 119 Y CA -0.897 57.185 58.100 -0.030 0.000 1.269 119 Y CB -0.174 38.267 38.460 -0.031 0.000 1.094 119 Y HN 0.251 nan 8.280 nan 0.000 0.518 120 G N -0.316 108.541 108.800 0.096 0.000 2.148 120 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 120 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 120 G C 0.759 175.685 174.900 0.043 0.000 0.981 120 G CA 0.017 45.148 45.100 0.051 0.000 0.670 120 G HN 0.756 nan 8.290 nan 0.000 0.528 121 G N -0.468 108.367 108.800 0.059 0.000 2.442 121 G HA2 0.498 4.458 3.960 0.001 0.000 0.249 121 G HA3 0.498 4.458 3.960 0.001 0.000 0.249 121 G C 0.140 175.056 174.900 0.027 0.000 1.263 121 G CA -0.272 44.854 45.100 0.043 0.000 0.846 121 G HN 0.511 nan 8.290 nan 0.000 0.555 122 Q N 1.019 120.833 119.800 0.023 0.000 2.377 122 Q HA 0.292 4.632 4.340 0.001 0.000 0.249 122 Q C -0.327 175.690 176.000 0.029 0.000 1.005 122 Q CA -0.506 55.310 55.803 0.021 0.000 0.912 122 Q CB 1.873 30.622 28.738 0.018 0.000 1.223 122 Q HN 0.301 nan 8.270 nan 0.000 0.459 123 V N 5.058 124.989 119.914 0.028 0.000 2.488 123 V HA 0.245 4.365 4.120 0.001 0.000 0.277 123 V C 0.161 176.281 176.094 0.043 0.000 1.046 123 V CA -0.047 62.276 62.300 0.038 0.000 0.986 123 V CB 0.451 32.291 31.823 0.027 0.000 0.989 123 V HN 0.642 nan 8.190 nan 0.000 0.475 124 I N 5.925 126.534 120.570 0.064 0.000 2.418 124 I HA 0.453 4.624 4.170 0.001 0.000 0.287 124 I C -0.056 176.125 176.117 0.108 0.000 1.008 124 I CA -0.212 61.132 61.300 0.074 0.000 1.104 124 I CB 1.670 39.716 38.000 0.077 0.000 1.264 124 I HN 0.472 nan 8.210 nan 0.000 0.438 125 M N 6.067 125.720 119.600 0.088 0.000 2.528 125 M HA 0.502 4.982 4.480 0.001 0.000 0.318 125 M C -1.028 175.358 176.300 0.143 0.000 1.195 125 M CA -0.684 54.668 55.300 0.087 0.000 1.000 125 M CB 1.905 34.508 32.600 0.005 0.000 1.615 125 M HN 0.513 nan 8.290 nan 0.000 0.469 126 Y N -1.384 118.928 120.300 0.021 0.000 2.588 126 Y HA 0.576 5.127 4.550 0.001 0.000 0.343 126 Y C -1.350 174.564 175.900 0.024 0.000 1.065 126 Y CA -1.672 56.440 58.100 0.020 0.000 1.038 126 Y CB 0.868 39.336 38.460 0.014 0.000 1.297 126 Y HN 0.596 nan 8.280 nan 0.000 0.467 127 D N 2.074 122.472 120.400 -0.003 0.000 2.343 127 D HA 0.166 4.807 4.640 0.001 0.000 0.255 127 D C 1.245 177.506 176.300 -0.064 0.000 1.187 127 D CA -0.262 53.708 54.000 -0.050 0.000 0.875 127 D CB 1.061 41.926 40.800 0.109 0.000 1.136 127 D HN 0.724 nan 8.370 nan 0.000 0.469 128 R N 3.096 123.422 120.500 -0.291 0.000 2.117 128 R HA -0.250 4.091 4.340 0.001 0.000 0.243 128 R C 1.059 177.291 176.300 -0.113 0.000 1.143 128 R CA 1.341 57.300 56.100 -0.236 0.000 0.968 128 R CB -0.783 29.276 30.300 -0.401 0.000 0.863 128 R HN 0.484 nan 8.270 nan 0.000 0.444 129 Y N 1.176 121.504 120.300 0.045 0.000 2.403 129 Y HA -0.033 4.517 4.550 0.001 0.000 0.291 129 Y C 1.122 177.069 175.900 0.079 0.000 1.143 129 Y CA 0.987 59.119 58.100 0.054 0.000 1.257 129 Y CB 0.060 38.537 38.460 0.029 0.000 0.984 129 Y HN 0.056 nan 8.280 nan 0.000 0.550 130 K N 1.410 121.949 120.400 0.232 0.000 2.533 130 K HA 0.075 4.395 4.320 0.001 0.000 0.207 130 K C -1.054 175.663 176.600 0.196 0.000 1.052 130 K CA -0.319 56.076 56.287 0.180 0.000 1.030 130 K CB 0.102 32.696 32.500 0.157 0.000 1.522 130 K HN -0.119 nan 8.250 nan 0.000 0.543 131 D N 3.315 123.806 120.400 0.151 0.000 2.541 131 D HA -0.065 4.576 4.640 0.001 0.000 0.231 131 D C -0.093 176.163 176.300 -0.073 0.000 1.163 131 D CA 0.013 54.062 54.000 0.080 0.000 1.077 131 D CB 0.288 41.135 40.800 0.078 0.000 1.110 131 D HN 0.487 nan 8.370 nan 0.000 0.499 132 D N 1.644 121.966 120.400 -0.129 0.000 2.615 132 D HA 0.049 4.689 4.640 0.001 0.000 0.236 132 D C 1.267 177.375 176.300 -0.320 0.000 1.233 132 D CA -0.406 53.495 54.000 -0.164 0.000 0.829 132 D CB 0.039 40.794 40.800 -0.076 0.000 1.024 132 D HN 0.242 nan 8.370 nan 0.000 0.490 133 R N 0.980 121.169 120.500 -0.518 0.000 2.103 133 R HA -0.163 4.178 4.340 0.001 0.000 0.234 133 R C 1.794 177.680 176.300 -0.689 0.000 1.132 133 R CA 1.906 57.607 56.100 -0.665 0.000 0.925 133 R CB -0.110 29.803 30.300 -0.645 0.000 0.842 133 R HN 0.312 nan 8.270 nan 0.000 0.430 134 E N 0.431 120.176 120.200 -0.758 0.000 2.097 134 E HA -0.264 4.087 4.350 0.001 0.000 0.196 134 E C 2.035 178.389 176.600 -0.410 0.000 1.000 134 E CA 1.285 57.230 56.400 -0.758 0.000 0.804 134 E CB -0.108 29.325 29.700 -0.444 0.000 0.740 134 E HN 0.257 nan 8.360 nan 0.000 0.454 135 K N 0.739 120.972 120.400 -0.278 0.000 2.009 135 K HA -0.198 4.123 4.320 0.001 0.000 0.210 135 K C 2.191 178.694 176.600 -0.161 0.000 1.049 135 K CA 1.632 57.818 56.287 -0.170 0.000 0.929 135 K CB -0.080 32.347 32.500 -0.123 0.000 0.714 135 K HN 0.090 nan 8.250 nan 0.000 0.440 136 M N 0.174 119.660 119.600 -0.189 0.000 2.117 136 M HA -0.154 4.327 4.480 0.001 0.000 0.262 136 M C 2.372 178.596 176.300 -0.128 0.000 1.065 136 M CA 1.660 56.879 55.300 -0.136 0.000 1.114 136 M CB -0.288 32.232 32.600 -0.132 0.000 1.361 136 M HN 0.311 nan 8.290 nan 0.000 0.408 137 A N 0.243 122.933 122.820 -0.216 0.000 1.902 137 A HA -0.209 4.111 4.320 0.001 0.000 0.217 137 A C 2.156 179.701 177.584 -0.064 0.000 1.181 137 A CA 1.940 53.898 52.037 -0.132 0.000 0.623 137 A CB -0.619 18.216 19.000 -0.274 0.000 0.818 137 A HN 0.436 nan 8.150 nan 0.000 0.443 138 K N -0.736 119.605 120.400 -0.098 0.000 2.025 138 K HA -0.165 4.156 4.320 0.001 0.000 0.207 138 K C 2.190 178.773 176.600 -0.030 0.000 1.049 138 K CA 1.316 57.576 56.287 -0.045 0.000 0.933 138 K CB -0.127 32.340 32.500 -0.054 0.000 0.714 138 K HN 0.433 nan 8.250 nan 0.000 0.438 139 E N 1.258 121.434 120.200 -0.041 0.000 2.058 139 E HA -0.198 4.153 4.350 0.001 0.000 0.194 139 E C 1.942 178.534 176.600 -0.014 0.000 0.997 139 E CA 1.452 57.836 56.400 -0.026 0.000 0.801 139 E CB -0.170 29.511 29.700 -0.031 0.000 0.746 139 E HN 0.376 nan 8.360 nan 0.000 0.450 140 I N 1.092 121.654 120.570 -0.013 0.000 2.202 140 I HA -0.260 3.911 4.170 0.001 0.000 0.242 140 I C 2.680 178.803 176.117 0.009 0.000 1.091 140 I CA 1.361 62.662 61.300 0.001 0.000 1.368 140 I CB -0.430 37.574 38.000 0.007 0.000 1.058 140 I HN 0.118 nan 8.210 nan 0.000 0.410 141 S N 0.457 116.165 115.700 0.015 0.000 2.382 141 S HA -0.177 4.294 4.470 0.001 0.000 0.228 141 S C 1.748 176.357 174.600 0.016 0.000 1.027 141 S CA 1.085 59.299 58.200 0.023 0.000 0.991 141 S CB -0.498 62.726 63.200 0.040 0.000 0.823 141 S HN 0.499 nan 8.310 nan 0.000 0.469 142 E N 1.159 121.365 120.200 0.010 0.000 2.107 142 E HA -0.049 4.301 4.350 0.001 0.000 0.191 142 E C 2.341 178.944 176.600 0.006 0.000 0.982 142 E CA 0.743 57.148 56.400 0.008 0.000 0.809 142 E CB -0.166 29.536 29.700 0.004 0.000 0.756 142 E HN 0.581 nan 8.360 nan 0.000 0.459 143 R N 1.313 121.816 120.500 0.004 0.000 2.115 143 R HA -0.115 4.226 4.340 0.001 0.000 0.230 143 R C 1.215 177.519 176.300 0.006 0.000 1.111 143 R CA 1.296 57.398 56.100 0.004 0.000 0.976 143 R CB 0.197 30.499 30.300 0.002 0.000 0.870 143 R HN 0.078 nan 8.270 nan 0.000 0.445 144 E N -1.226 118.978 120.200 0.008 0.000 2.501 144 E HA 0.152 4.502 4.350 0.001 0.000 0.201 144 E C 0.122 176.727 176.600 0.008 0.000 1.016 144 E CA 0.291 56.696 56.400 0.008 0.000 0.920 144 E CB 1.201 30.906 29.700 0.009 0.000 1.023 144 E HN 0.545 nan 8.360 nan 0.000 0.474 145 G N 2.074 110.879 108.800 0.009 0.000 2.273 145 G HA2 -0.294 3.666 3.960 0.001 0.000 0.280 145 G HA3 -0.294 3.666 3.960 0.001 0.000 0.280 145 G C 0.028 174.934 174.900 0.011 0.000 1.047 145 G CA 0.172 45.278 45.100 0.010 0.000 0.869 145 G HN 0.166 nan 8.290 nan 0.000 0.502 146 L N 0.039 121.271 121.223 0.014 0.000 2.357 146 L HA 0.547 4.888 4.340 0.001 0.000 0.273 146 L C 0.830 177.711 176.870 0.019 0.000 1.080 146 L CA -0.609 54.240 54.840 0.015 0.000 0.803 146 L CB 1.413 43.483 42.059 0.019 0.000 1.174 146 L HN 0.123 nan 8.230 nan 0.000 0.443 147 T N 3.209 117.770 114.554 0.012 0.000 2.837 147 T HA 0.562 4.912 4.350 0.001 0.000 0.285 147 T C -0.101 174.608 174.700 0.015 0.000 0.984 147 T CA -0.251 61.857 62.100 0.014 0.000 1.049 147 T CB 1.005 69.875 68.868 0.003 0.000 0.947 147 T HN 0.266 nan 8.240 nan 0.000 0.472 148 I N 4.122 124.710 120.570 0.030 0.000 2.355 148 I HA 0.342 4.513 4.170 0.001 0.000 0.288 148 I C -0.471 175.656 176.117 0.017 0.000 0.999 148 I CA -0.901 60.420 61.300 0.035 0.000 1.163 148 I CB 1.248 39.302 38.000 0.091 0.000 1.316 148 I HN 0.333 nan 8.210 nan 0.000 0.454 149 I N 8.217 128.789 120.570 0.003 0.000 2.325 149 I HA 0.319 4.490 4.170 0.001 0.000 0.291 149 I C -2.110 174.030 176.117 0.038 0.000 1.019 149 I CA -2.729 58.568 61.300 -0.004 0.000 1.302 149 I CB 0.629 38.605 38.000 -0.039 0.000 1.401 149 I HN 0.167 nan 8.210 nan 0.000 0.485 150 P HA 0.064 nan 4.420 nan 0.000 0.266 150 P C -1.783 175.191 177.300 -0.543 0.000 1.195 150 P CA -0.738 62.210 63.100 -0.253 0.000 0.768 150 P CB 0.047 31.635 31.700 -0.186 0.000 0.838 151 P HA -0.127 nan 4.420 nan 0.000 0.226 151 P C 0.253 177.286 177.300 -0.444 0.000 1.153 151 P CA 1.700 64.084 63.100 -1.193 0.000 0.777 151 P CB -0.113 31.198 31.700 -0.648 0.000 0.794 152 Y N -3.558 116.606 120.300 -0.227 0.000 2.528 152 Y HA 0.388 4.939 4.550 0.001 0.000 0.279 152 Y C 0.538 176.444 175.900 0.011 0.000 1.133 152 Y CA -0.538 57.528 58.100 -0.057 0.000 1.047 152 Y CB -0.949 37.508 38.460 -0.006 0.000 1.353 152 Y HN -0.309 nan 8.280 nan 0.000 0.551 153 D N 2.253 122.577 120.400 -0.126 0.000 2.801 153 D HA 0.113 4.754 4.640 0.001 0.000 0.232 153 D C -0.809 175.418 176.300 -0.121 0.000 1.128 153 D CA 0.673 54.707 54.000 0.057 0.000 1.003 153 D CB -0.611 40.242 40.800 0.088 0.000 1.110 153 D HN 0.499 nan 8.370 nan 0.000 0.477 154 H N 0.955 119.877 119.070 -0.248 0.000 2.947 154 H HA 0.212 4.769 4.556 0.001 0.000 0.354 154 H C -2.187 172.943 175.328 -0.330 0.000 1.085 154 H CA -1.523 54.271 56.048 -0.424 0.000 1.253 154 H CB 2.535 32.138 29.762 -0.266 0.000 1.757 154 H HN -0.044 nan 8.280 nan 0.000 0.523 155 P HA -0.152 nan 4.420 nan 0.000 0.216 155 P C 0.922 178.369 177.300 0.245 0.000 1.150 155 P CA 1.467 64.538 63.100 -0.049 0.000 0.837 155 P CB 0.442 32.059 31.700 -0.139 0.000 0.786 156 H N -0.956 118.322 119.070 0.347 0.000 2.395 156 H HA -0.020 4.536 4.556 0.001 0.000 0.299 156 H C 2.104 177.449 175.328 0.029 0.000 1.070 156 H CA 0.305 56.423 56.048 0.118 0.000 1.356 156 H CB -0.049 29.716 29.762 0.005 0.000 1.401 156 H HN -0.087 nan 8.280 nan 0.000 0.524 157 V N 1.621 121.622 119.914 0.145 0.000 2.307 157 V HA -0.246 3.875 4.120 0.001 0.000 0.245 157 V C 2.465 178.638 176.094 0.132 0.000 1.045 157 V CA 1.756 64.101 62.300 0.075 0.000 1.024 157 V CB -0.479 31.362 31.823 0.030 0.000 0.651 157 V HN 0.356 nan 8.190 nan 0.000 0.449 158 L N 0.866 122.181 121.223 0.154 0.000 2.141 158 L HA 0.085 4.425 4.340 0.001 0.000 0.209 158 L C 2.336 179.291 176.870 0.141 0.000 1.094 158 L CA 2.266 57.203 54.840 0.162 0.000 0.763 158 L CB -1.510 40.651 42.059 0.169 0.000 0.908 158 L HN 0.099 nan 8.230 nan 0.000 0.437 159 A N 0.717 123.616 122.820 0.131 0.000 1.930 159 A HA 0.068 4.389 4.320 0.001 0.000 0.217 159 A C 2.371 180.002 177.584 0.078 0.000 1.175 159 A CA 1.460 53.555 52.037 0.096 0.000 0.627 159 A CB -1.559 17.490 19.000 0.082 0.000 0.815 159 A HN 0.539 nan 8.150 nan 0.000 0.443 160 G N -0.725 108.122 108.800 0.078 0.000 2.421 160 G HA2 -0.203 3.757 3.960 0.001 0.000 0.216 160 G HA3 -0.203 3.757 3.960 0.001 0.000 0.216 160 G C 1.484 176.457 174.900 0.122 0.000 1.171 160 G CA 0.971 46.111 45.100 0.066 0.000 0.775 160 G HN 0.489 nan 8.290 nan 0.000 0.543 161 Q N 0.674 120.580 119.800 0.177 0.000 2.135 161 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 161 Q C 2.709 178.787 176.000 0.129 0.000 0.981 161 Q CA 1.489 57.437 55.803 0.240 0.000 0.856 161 Q CB -1.268 27.635 28.738 0.274 0.000 0.902 161 Q HN 0.448 nan 8.270 nan 0.000 0.425 162 G N 1.444 110.314 108.800 0.116 0.000 2.479 162 G HA2 -0.267 3.694 3.960 0.001 0.000 0.220 162 G HA3 -0.267 3.694 3.960 0.001 0.000 0.220 162 G C 1.507 176.490 174.900 0.139 0.000 1.115 162 G CA 1.585 46.758 45.100 0.122 0.000 0.757 162 G HN 0.552 nan 8.290 nan 0.000 0.560 163 T N -1.340 113.285 114.554 0.119 0.000 3.007 163 T HA 0.255 4.606 4.350 0.001 0.000 0.270 163 T C 2.424 177.187 174.700 0.105 0.000 1.107 163 T CA 1.378 63.548 62.100 0.116 0.000 1.118 163 T CB -0.097 68.823 68.868 0.088 0.000 0.889 163 T HN 0.302 nan 8.240 nan 0.000 0.506 164 A N 1.774 124.650 122.820 0.094 0.000 1.872 164 A HA 0.444 4.764 4.320 0.001 0.000 0.214 164 A C 2.826 180.417 177.584 0.012 0.000 1.187 164 A CA 1.458 53.532 52.037 0.061 0.000 0.614 164 A CB -1.365 17.670 19.000 0.059 0.000 0.826 164 A HN 0.685 nan 8.150 nan 0.000 0.442 165 A N 0.053 122.891 122.820 0.030 0.000 1.902 165 A HA -0.179 4.141 4.320 0.001 0.000 0.217 165 A C 2.129 179.746 177.584 0.054 0.000 1.181 165 A CA 2.064 54.101 52.037 0.001 0.000 0.623 165 A CB -0.526 18.555 19.000 0.135 0.000 0.818 165 A HN 0.570 nan 8.150 nan 0.000 0.443 166 K N -0.075 120.433 120.400 0.181 0.000 2.044 166 K HA -0.249 4.072 4.320 0.001 0.000 0.210 166 K C 1.878 178.417 176.600 -0.103 0.000 1.049 166 K CA 2.015 58.406 56.287 0.173 0.000 0.927 166 K CB -0.251 32.461 32.500 0.353 0.000 0.713 166 K HN 0.623 nan 8.250 nan 0.000 0.443 167 E N 0.422 120.600 120.200 -0.037 0.000 2.110 167 E HA -0.196 4.155 4.350 0.001 0.000 0.193 167 E C 1.980 178.488 176.600 -0.152 0.000 0.988 167 E CA 0.951 57.310 56.400 -0.069 0.000 0.804 167 E CB -0.113 29.581 29.700 -0.011 0.000 0.745 167 E HN 0.219 nan 8.360 nan 0.000 0.458 168 L N 0.460 121.554 121.223 -0.214 0.000 1.970 168 L HA -0.204 4.136 4.340 0.001 0.000 0.212 168 L C 1.922 178.558 176.870 -0.390 0.000 1.071 168 L CA 1.829 56.475 54.840 -0.322 0.000 0.751 168 L CB -0.733 41.047 42.059 -0.465 0.000 0.889 168 L HN 0.025 nan 8.230 nan 0.000 0.432 169 F N 0.531 120.259 119.950 -0.372 0.000 2.161 169 F HA -0.202 4.326 4.527 0.001 0.000 0.300 169 F C 2.504 178.050 175.800 -0.423 0.000 1.089 169 F CA 1.767 59.492 58.000 -0.458 0.000 1.282 169 F CB -0.825 37.721 39.000 -0.756 0.000 1.010 169 F HN 0.266 nan 8.300 nan 0.000 0.485 170 E N -0.436 119.593 120.200 -0.285 0.000 2.204 170 E HA -0.225 4.126 4.350 0.001 0.000 0.195 170 E C 2.038 178.592 176.600 -0.077 0.000 0.990 170 E CA 1.211 57.536 56.400 -0.124 0.000 0.821 170 E CB -0.193 29.464 29.700 -0.072 0.000 0.750 170 E HN 0.532 nan 8.360 nan 0.000 0.477 171 E N 0.269 120.396 120.200 -0.122 0.000 2.140 171 E HA -0.094 4.256 4.350 0.001 0.000 0.191 171 E C 1.995 178.494 176.600 -0.169 0.000 0.973 171 E CA 0.970 57.301 56.400 -0.113 0.000 0.829 171 E CB 0.565 30.202 29.700 -0.105 0.000 0.781 171 E HN 0.214 nan 8.360 nan 0.000 0.466 172 V N -3.498 116.255 119.914 -0.269 0.000 3.307 172 V HA 0.504 4.625 4.120 0.001 0.000 0.244 172 V C 0.839 176.760 176.094 -0.287 0.000 1.196 172 V CA 0.552 62.589 62.300 -0.439 0.000 1.132 172 V CB 0.375 31.622 31.823 -0.960 0.000 0.875 172 V HN 0.291 nan 8.190 nan 0.000 0.468 173 G N 0.176 108.901 108.800 -0.125 0.000 2.498 173 G HA2 0.017 3.977 3.960 0.001 0.000 0.651 173 G HA3 0.017 3.977 3.960 0.001 0.000 0.651 173 G C -3.123 171.891 174.900 0.190 0.000 1.284 173 G CA -0.487 44.630 45.100 0.028 0.000 0.950 173 G HN 0.440 nan 8.290 nan 0.000 0.511 174 P HA 0.405 nan 4.420 nan 0.000 0.267 174 P C -0.017 177.421 177.300 0.230 0.000 1.195 174 P CA 0.253 63.453 63.100 0.167 0.000 0.773 174 P CB 0.293 32.017 31.700 0.040 0.000 0.837 175 L N 1.519 122.916 121.223 0.291 0.000 2.434 175 L HA 0.333 4.674 4.340 0.001 0.000 0.260 175 L C 0.825 177.794 176.870 0.165 0.000 0.983 175 L CA -0.627 54.361 54.840 0.246 0.000 0.820 175 L CB 2.196 44.427 42.059 0.288 0.000 1.361 175 L HN 0.287 nan 8.230 nan 0.000 0.410 176 D N 1.022 121.505 120.400 0.137 0.000 2.213 176 D HA 0.127 4.768 4.640 0.001 0.000 0.205 176 D C 0.353 176.703 176.300 0.083 0.000 0.961 176 D CA 0.855 54.916 54.000 0.101 0.000 0.853 176 D CB 0.828 41.695 40.800 0.112 0.000 0.967 176 D HN 0.518 nan 8.370 nan 0.000 0.496 177 A N 0.269 123.148 122.820 0.099 0.000 2.572 177 A HA 0.584 4.904 4.320 0.001 0.000 0.295 177 A C -1.908 175.664 177.584 -0.019 0.000 1.072 177 A CA -0.574 51.472 52.037 0.016 0.000 0.691 177 A CB 1.918 20.975 19.000 0.096 0.000 1.291 177 A HN 0.058 nan 8.150 nan 0.000 0.404 178 L N 1.214 122.335 121.223 -0.171 0.000 2.439 178 L HA 0.808 5.148 4.340 0.001 0.000 0.270 178 L C -2.003 174.743 176.870 -0.206 0.000 0.972 178 L CA -0.287 54.497 54.840 -0.093 0.000 0.836 178 L CB 1.130 43.183 42.059 -0.011 0.000 1.255 178 L HN 0.542 nan 8.230 nan 0.000 0.404 179 F N 4.949 124.978 119.950 0.132 0.000 2.411 179 F HA 0.720 5.247 4.527 0.001 0.000 0.352 179 F C -0.063 175.784 175.800 0.078 0.000 1.123 179 F CA -0.621 57.466 58.000 0.145 0.000 1.044 179 F CB 1.824 40.906 39.000 0.136 0.000 1.135 179 F HN 0.144 nan 8.300 nan 0.000 0.461 180 V N 2.021 122.049 119.914 0.190 0.000 2.789 180 V HA 0.329 4.450 4.120 0.001 0.000 0.311 180 V C -0.405 175.730 176.094 0.069 0.000 1.073 180 V CA -1.298 61.052 62.300 0.083 0.000 0.921 180 V CB 1.791 33.614 31.823 0.000 0.000 1.009 180 V HN 0.848 nan 8.190 nan 0.000 0.426 181 C N 4.523 123.844 119.300 0.034 0.000 2.662 181 C HA 0.477 4.938 4.460 0.001 0.000 0.420 181 C C 0.153 175.142 174.990 -0.001 0.000 1.314 181 C CA -0.182 58.858 59.018 0.037 0.000 1.963 181 C CB -0.245 27.525 27.740 0.049 0.000 2.686 181 C HN 0.685 nan 8.230 nan 0.000 0.609 182 L N 3.121 124.346 121.223 0.003 0.000 2.372 182 L HA 0.709 5.050 4.340 0.001 0.000 0.274 182 L C 0.285 177.125 176.870 -0.050 0.000 0.988 182 L CA 0.479 55.301 54.840 -0.030 0.000 0.833 182 L CB 1.105 43.143 42.059 -0.034 0.000 1.236 182 L HN 0.814 nan 8.230 nan 0.000 0.410 183 G N 2.558 111.303 108.800 -0.091 0.000 2.446 183 G HA2 0.254 4.215 3.960 0.001 0.000 0.200 183 G HA3 0.254 4.215 3.960 0.001 0.000 0.200 183 G C 0.709 175.403 174.900 -0.344 0.000 1.707 183 G CA 0.407 45.418 45.100 -0.148 0.000 0.697 183 G HN 0.755 nan 8.290 nan 0.000 0.675 184 G N -0.738 107.689 108.800 -0.623 0.000 2.744 184 G HA2 0.396 4.357 3.960 0.001 0.000 0.211 184 G HA3 0.396 4.357 3.960 0.001 0.000 0.211 184 G C 1.164 175.653 174.900 -0.684 0.000 1.146 184 G CA 1.015 45.257 45.100 -1.430 0.000 0.787 184 G HN 1.819 nan 8.290 nan 0.000 0.534 185 G N -1.021 107.609 108.800 -0.283 0.000 2.184 185 G HA2 -0.114 3.846 3.960 0.001 0.000 0.206 185 G HA3 -0.114 3.846 3.960 0.001 0.000 0.206 185 G C 1.296 176.233 174.900 0.062 0.000 0.995 185 G CA 0.648 45.718 45.100 -0.051 0.000 0.651 185 G HN 0.916 nan 8.290 nan 0.000 0.511 186 G N 0.711 109.583 108.800 0.121 0.000 2.433 186 G HA2 0.078 4.039 3.960 0.001 0.000 0.216 186 G HA3 0.078 4.039 3.960 0.001 0.000 0.216 186 G C 1.750 176.725 174.900 0.126 0.000 1.186 186 G CA 1.680 46.900 45.100 0.200 0.000 0.779 186 G HN 1.023 nan 8.290 nan 0.000 0.543 187 L N -0.006 121.240 121.223 0.038 0.000 2.056 187 L HA 0.098 4.438 4.340 0.001 0.000 0.207 187 L C 2.516 179.324 176.870 -0.103 0.000 1.078 187 L CA 1.383 56.099 54.840 -0.205 0.000 0.749 187 L CB -0.493 41.162 42.059 -0.673 0.000 0.901 187 L HN 0.190 nan 8.230 nan 0.000 0.433 188 L N -0.700 120.493 121.223 -0.050 0.000 2.017 188 L HA -0.177 4.164 4.340 0.001 0.000 0.208 188 L C 2.778 179.664 176.870 0.027 0.000 1.073 188 L CA 2.226 57.056 54.840 -0.017 0.000 0.745 188 L CB -1.046 41.007 42.059 -0.010 0.000 0.894 188 L HN 0.602 nan 8.230 nan 0.000 0.432 189 S N -1.107 114.632 115.700 0.063 0.000 2.356 189 S HA -0.090 4.381 4.470 0.001 0.000 0.223 189 S C 2.148 176.808 174.600 0.100 0.000 1.032 189 S CA 0.856 59.112 58.200 0.094 0.000 1.005 189 S CB -1.712 61.566 63.200 0.131 0.000 0.867 189 S HN 0.469 nan 8.310 nan 0.000 0.449 190 G N 1.282 110.142 108.800 0.101 0.000 2.418 190 G HA2 -0.133 3.827 3.960 0.001 0.000 0.217 190 G HA3 -0.133 3.827 3.960 0.001 0.000 0.217 190 G C 1.600 176.577 174.900 0.128 0.000 1.158 190 G CA 1.039 46.208 45.100 0.116 0.000 0.771 190 G HN 0.593 nan 8.290 nan 0.000 0.545 191 S N 1.065 116.817 115.700 0.087 0.000 2.399 191 S HA 0.026 4.497 4.470 0.001 0.000 0.231 191 S C 2.716 177.404 174.600 0.148 0.000 1.022 191 S CA 1.042 59.306 58.200 0.105 0.000 0.983 191 S CB -0.259 62.959 63.200 0.031 0.000 0.803 191 S HN 0.587 nan 8.310 nan 0.000 0.480 192 A N 1.604 124.488 122.820 0.106 0.000 1.930 192 A HA 0.042 4.363 4.320 0.001 0.000 0.217 192 A C 2.059 179.715 177.584 0.120 0.000 1.175 192 A CA 0.959 53.050 52.037 0.091 0.000 0.627 192 A CB -0.630 18.406 19.000 0.059 0.000 0.815 192 A HN 0.460 nan 8.150 nan 0.000 0.443 193 L N -0.918 120.399 121.223 0.157 0.000 2.093 193 L HA -0.174 4.166 4.340 0.001 0.000 0.208 193 L C 3.078 180.110 176.870 0.269 0.000 1.085 193 L CA 1.074 56.034 54.840 0.199 0.000 0.755 193 L CB -0.672 41.520 42.059 0.221 0.000 0.904 193 L HN 0.439 nan 8.230 nan 0.000 0.435 194 A N 0.254 123.285 122.820 0.352 0.000 1.855 194 A HA -0.110 4.211 4.320 0.001 0.000 0.215 194 A C 2.590 180.317 177.584 0.239 0.000 1.191 194 A CA 1.585 53.897 52.037 0.458 0.000 0.613 194 A CB -0.753 18.594 19.000 0.578 0.000 0.829 194 A HN 0.361 nan 8.150 nan 0.000 0.442 195 A N -0.166 122.808 122.820 0.258 0.000 1.859 195 A HA -0.235 4.086 4.320 0.001 0.000 0.217 195 A C 2.122 179.601 177.584 -0.174 0.000 1.198 195 A CA 1.880 53.932 52.037 0.024 0.000 0.629 195 A CB -0.570 18.561 19.000 0.219 0.000 0.830 195 A HN 0.367 nan 8.150 nan 0.000 0.446 196 R N -1.090 119.372 120.500 -0.064 0.000 2.200 196 R HA -0.145 4.196 4.340 0.001 0.000 0.234 196 R C 1.900 178.094 176.300 -0.177 0.000 1.127 196 R CA 1.797 57.839 56.100 -0.097 0.000 0.989 196 R CB -1.137 29.142 30.300 -0.034 0.000 0.869 196 R HN 0.902 nan 8.270 nan 0.000 0.459 197 H N -0.639 118.210 119.070 -0.368 0.000 2.300 197 H HA 0.049 4.606 4.556 0.001 0.000 0.312 197 H C 1.531 176.456 175.328 -0.672 0.000 1.057 197 H CA 1.356 57.037 56.048 -0.612 0.000 1.380 197 H CB -0.330 28.743 29.762 -1.148 0.000 1.424 197 H HN 0.027 nan 8.280 nan 0.000 0.534 198 F N 0.240 119.757 119.950 -0.722 0.000 2.293 198 F HA 0.220 4.747 4.527 0.001 0.000 0.300 198 F C 1.078 176.483 175.800 -0.658 0.000 1.086 198 F CA 0.861 58.407 58.000 -0.756 0.000 1.375 198 F CB 0.233 38.707 39.000 -0.876 0.000 1.045 198 F HN 0.283 nan 8.300 nan 0.000 0.516 199 A N -0.062 122.461 122.820 -0.495 0.000 3.158 199 A HA 0.347 4.667 4.320 0.001 0.000 0.302 199 A C -1.822 175.637 177.584 -0.208 0.000 1.162 199 A CA -0.825 51.041 52.037 -0.285 0.000 0.824 199 A CB -0.051 18.840 19.000 -0.182 0.000 1.322 199 A HN -0.073 nan 8.150 nan 0.000 0.510 200 P HA -0.160 nan 4.420 nan 0.000 0.220 200 P C 0.115 177.360 177.300 -0.091 0.000 1.144 200 P CA 1.094 64.110 63.100 -0.139 0.000 0.800 200 P CB 0.112 31.728 31.700 -0.140 0.000 0.772 201 N N -0.300 118.355 118.700 -0.076 0.000 2.758 201 N HA 0.099 4.840 4.740 0.001 0.000 0.293 201 N C -0.499 174.995 175.510 -0.027 0.000 1.273 201 N CA -0.048 52.976 53.050 -0.045 0.000 1.022 201 N CB -0.317 38.151 38.487 -0.031 0.000 1.334 201 N HN 0.130 nan 8.380 nan 0.000 0.519 202 C N 1.042 120.319 119.300 -0.037 0.000 2.379 202 C HA 0.300 4.760 4.460 0.001 0.000 0.323 202 C C -0.121 174.816 174.990 -0.088 0.000 1.262 202 C CA -0.673 58.334 59.018 -0.017 0.000 1.581 202 C CB 0.570 28.337 27.740 0.045 0.000 2.221 202 C HN 0.319 nan 8.230 nan 0.000 0.497 203 E N 3.753 123.875 120.200 -0.130 0.000 2.257 203 E HA 0.258 4.609 4.350 0.001 0.000 0.278 203 E C -0.567 175.702 176.600 -0.551 0.000 1.049 203 E CA 0.118 56.305 56.400 -0.355 0.000 0.876 203 E CB 1.319 30.849 29.700 -0.284 0.000 1.035 203 E HN 0.556 nan 8.360 nan 0.000 0.419 204 V N 5.529 125.086 119.914 -0.596 0.000 2.347 204 V HA 0.266 4.387 4.120 0.001 0.000 0.280 204 V C -0.701 175.014 176.094 -0.632 0.000 1.021 204 V CA -0.690 61.332 62.300 -0.464 0.000 0.847 204 V CB 0.068 31.767 31.823 -0.206 0.000 0.990 204 V HN 0.464 nan 8.190 nan 0.000 0.444 205 Y N 2.363 122.503 120.300 -0.268 0.000 2.393 205 Y HA 0.738 5.288 4.550 0.001 0.000 0.341 205 Y C 0.822 176.661 175.900 -0.103 0.000 0.988 205 Y CA -0.600 57.377 58.100 -0.205 0.000 1.078 205 Y CB 2.052 40.373 38.460 -0.232 0.000 1.203 205 Y HN 0.698 nan 8.280 nan 0.000 0.453 206 G N 1.101 109.925 108.800 0.039 0.000 2.437 206 G HA2 0.616 4.577 3.960 0.001 0.000 0.319 206 G HA3 0.616 4.577 3.960 0.001 0.000 0.319 206 G C -1.487 173.455 174.900 0.070 0.000 1.158 206 G CA -0.716 44.395 45.100 0.018 0.000 0.899 206 G HN 0.452 nan 8.290 nan 0.000 0.502 207 V N 0.758 120.712 119.914 0.067 0.000 2.733 207 V HA 0.473 4.594 4.120 0.001 0.000 0.306 207 V C -0.546 175.568 176.094 0.033 0.000 1.084 207 V CA -0.792 61.549 62.300 0.069 0.000 0.905 207 V CB 1.687 33.577 31.823 0.111 0.000 1.010 207 V HN 0.870 nan 8.190 nan 0.000 0.424 208 E N 4.805 125.015 120.200 0.016 0.000 2.336 208 E HA 0.510 4.860 4.350 0.001 0.000 0.267 208 E C -2.796 173.806 176.600 0.005 0.000 0.906 208 E CA -2.201 54.201 56.400 0.004 0.000 0.781 208 E CB 2.931 32.626 29.700 -0.008 0.000 1.261 208 E HN 0.440 nan 8.360 nan 0.000 0.436 209 P HA -0.041 nan 4.420 nan 0.000 0.276 209 P C 0.031 177.331 177.300 0.000 0.000 1.235 209 P CA 0.214 63.314 63.100 0.000 0.000 0.772 209 P CB 0.726 32.427 31.700 0.002 0.000 0.871 210 E N 3.137 123.335 120.200 -0.002 0.000 2.187 210 E HA -0.242 4.108 4.350 0.001 0.000 0.199 210 E C 1.575 178.179 176.600 0.006 0.000 1.004 210 E CA 1.539 57.939 56.400 0.001 0.000 0.813 210 E CB -0.822 28.876 29.700 -0.003 0.000 0.736 210 E HN 0.444 nan 8.360 nan 0.000 0.468 211 A N 1.213 124.037 122.820 0.007 0.000 2.209 211 A HA 0.125 4.446 4.320 0.001 0.000 0.212 211 A C 1.581 179.174 177.584 0.014 0.000 1.158 211 A CA 0.855 52.900 52.037 0.013 0.000 0.742 211 A CB -0.126 18.883 19.000 0.015 0.000 0.790 211 A HN 0.341 nan 8.150 nan 0.000 0.472 212 G N 0.552 109.357 108.800 0.009 0.000 4.370 212 G HA2 0.344 4.305 3.960 0.001 0.000 0.295 212 G HA3 0.344 4.305 3.960 0.001 0.000 0.295 212 G C -0.195 174.704 174.900 -0.001 0.000 1.312 212 G CA -0.014 45.089 45.100 0.005 0.000 0.845 212 G HN 0.567 nan 8.290 nan 0.000 0.531 213 N N 0.585 119.289 118.700 0.006 0.000 2.466 213 N HA 0.027 4.768 4.740 0.001 0.000 0.251 213 N C 1.083 176.597 175.510 0.006 0.000 1.164 213 N CA -0.105 52.949 53.050 0.007 0.000 0.888 213 N CB 0.424 38.922 38.487 0.019 0.000 1.177 213 N HN 0.348 nan 8.380 nan 0.000 0.498 214 D N 0.240 120.634 120.400 -0.010 0.000 2.178 214 D HA -0.174 4.467 4.640 0.001 0.000 0.201 214 D C 1.712 177.984 176.300 -0.046 0.000 0.980 214 D CA 1.201 55.188 54.000 -0.022 0.000 0.842 214 D CB -0.493 40.286 40.800 -0.035 0.000 0.948 214 D HN 0.450 nan 8.370 nan 0.000 0.472 215 G N 0.494 109.265 108.800 -0.047 0.000 2.402 215 G HA2 -0.300 3.660 3.960 0.001 0.000 0.216 215 G HA3 -0.300 3.660 3.960 0.001 0.000 0.216 215 G C 1.619 176.543 174.900 0.040 0.000 1.162 215 G CA 0.687 45.761 45.100 -0.044 0.000 0.777 215 G HN 0.376 nan 8.290 nan 0.000 0.539 216 Q N -0.210 119.619 119.800 0.048 0.000 2.050 216 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 216 Q C 2.694 178.792 176.000 0.162 0.000 0.980 216 Q CA 1.521 57.390 55.803 0.110 0.000 0.840 216 Q CB -0.121 28.660 28.738 0.071 0.000 0.898 216 Q HN 0.614 nan 8.270 nan 0.000 0.424 217 Q N -0.589 119.267 119.800 0.093 0.000 2.124 217 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 217 Q C 2.254 178.310 176.000 0.094 0.000 0.977 217 Q CA 1.537 57.391 55.803 0.084 0.000 0.850 217 Q CB 0.023 28.790 28.738 0.048 0.000 0.901 217 Q HN 0.260 nan 8.270 nan 0.000 0.429 218 S N 0.742 116.468 115.700 0.043 0.000 2.356 218 S HA -0.146 4.325 4.470 0.001 0.000 0.223 218 S C 1.533 176.310 174.600 0.295 0.000 1.032 218 S CA 0.981 59.157 58.200 -0.040 0.000 1.005 218 S CB -0.360 62.559 63.200 -0.469 0.000 0.867 218 S HN 0.333 nan 8.310 nan 0.000 0.449 219 F N 2.452 122.532 119.950 0.215 0.000 2.161 219 F HA -0.101 4.427 4.527 0.001 0.000 0.300 219 F C 2.218 178.127 175.800 0.183 0.000 1.089 219 F CA 1.341 59.516 58.000 0.291 0.000 1.282 219 F CB -0.115 38.996 39.000 0.186 0.000 1.010 219 F HN 0.039 nan 8.300 nan 0.000 0.485 220 R N -0.400 120.219 120.500 0.198 0.000 2.080 220 R HA -0.066 4.275 4.340 0.001 0.000 0.222 220 R C 2.156 178.482 176.300 0.043 0.000 1.107 220 R CA 1.201 57.341 56.100 0.066 0.000 0.980 220 R CB -0.369 29.998 30.300 0.112 0.000 0.879 220 R HN 0.075 nan 8.270 nan 0.000 0.439 221 K N -0.122 120.331 120.400 0.088 0.000 2.148 221 K HA -0.084 4.236 4.320 0.001 0.000 0.204 221 K C 1.079 177.733 176.600 0.091 0.000 1.050 221 K CA 1.853 58.187 56.287 0.078 0.000 0.942 221 K CB -0.014 32.535 32.500 0.081 0.000 0.724 221 K HN 0.299 nan 8.250 nan 0.000 0.446 222 G N -0.808 108.088 108.800 0.160 0.000 2.195 222 G HA2 -0.252 3.709 3.960 0.001 0.000 0.246 222 G HA3 -0.252 3.709 3.960 0.001 0.000 0.246 222 G C -0.041 175.054 174.900 0.325 0.000 0.984 222 G CA 0.472 45.665 45.100 0.155 0.000 0.633 222 G HN 0.778 nan 8.290 nan 0.000 0.525 223 S N -0.531 115.376 115.700 0.345 0.000 2.540 223 S HA 0.727 5.198 4.470 0.001 0.000 0.275 223 S C -0.097 174.531 174.600 0.047 0.000 1.123 223 S CA -0.876 57.522 58.200 0.329 0.000 0.907 223 S CB 2.019 65.320 63.200 0.169 0.000 1.081 223 S HN 0.775 nan 8.310 nan 0.000 0.476 224 I N 2.433 122.916 120.570 -0.145 0.000 2.828 224 I HA 0.040 4.211 4.170 0.001 0.000 0.292 224 I C 0.215 176.270 176.117 -0.103 0.000 1.206 224 I CA 0.092 61.163 61.300 -0.382 0.000 1.420 224 I CB 0.250 38.086 38.000 -0.273 0.000 1.368 224 I HN 0.524 nan 8.210 nan 0.000 0.556 225 V N 7.588 127.424 119.914 -0.131 0.000 2.483 225 V HA 0.389 4.509 4.120 0.001 0.000 0.295 225 V C -0.377 175.733 176.094 0.027 0.000 1.035 225 V CA -0.418 61.908 62.300 0.044 0.000 0.896 225 V CB 1.516 33.352 31.823 0.022 0.000 0.986 225 V HN 0.633 nan 8.190 nan 0.000 0.447 226 H N 6.003 125.084 119.070 0.018 0.000 2.502 226 H HA 0.763 5.319 4.556 0.001 0.000 0.338 226 H C 0.116 175.477 175.328 0.056 0.000 1.155 226 H CA -0.021 56.070 56.048 0.072 0.000 1.237 226 H CB 1.502 31.306 29.762 0.070 0.000 1.534 226 H HN 0.822 nan 8.280 nan 0.000 0.523 227 I N -2.195 118.479 120.570 0.173 0.000 3.191 227 I HA 0.468 4.638 4.170 0.001 0.000 0.313 227 I C -0.903 175.273 176.117 0.098 0.000 1.193 227 I CA -1.270 60.094 61.300 0.106 0.000 0.968 227 I CB 2.495 40.532 38.000 0.061 0.000 1.262 227 I HN 0.230 nan 8.210 nan 0.000 0.456 228 D N 2.258 122.702 120.400 0.073 0.000 2.372 228 D HA 0.136 4.776 4.640 0.001 0.000 0.243 228 D C -0.148 176.185 176.300 0.054 0.000 1.121 228 D CA 0.244 54.283 54.000 0.065 0.000 0.898 228 D CB 1.305 42.136 40.800 0.053 0.000 1.202 228 D HN 0.561 nan 8.370 nan 0.000 0.428 229 T N 3.869 118.454 114.554 0.053 0.000 2.822 229 T HA 0.113 4.463 4.350 0.001 0.000 0.288 229 T C -1.831 172.891 174.700 0.037 0.000 0.991 229 T CA -0.724 61.402 62.100 0.043 0.000 1.176 229 T CB 0.308 69.204 68.868 0.046 0.000 0.951 229 T HN 0.248 nan 8.240 nan 0.000 0.526 230 P HA 0.261 nan 4.420 nan 0.000 0.278 230 P C -0.810 176.509 177.300 0.031 0.000 1.238 230 P CA -0.690 62.427 63.100 0.028 0.000 0.794 230 P CB 0.884 32.596 31.700 0.020 0.000 0.955 231 K N 1.334 121.753 120.400 0.032 0.000 2.263 231 K HA 0.484 4.804 4.320 0.001 0.000 0.282 231 K C 0.229 176.851 176.600 0.036 0.000 1.089 231 K CA -0.177 56.132 56.287 0.037 0.000 0.907 231 K CB 0.638 33.161 32.500 0.038 0.000 1.148 231 K HN 0.459 nan 8.250 nan 0.000 0.470 232 T N 0.699 115.277 114.554 0.040 0.000 2.830 232 T HA 0.246 4.596 4.350 0.001 0.000 0.322 232 T C 0.596 175.323 174.700 0.046 0.000 1.501 232 T CA -0.873 61.248 62.100 0.034 0.000 1.036 232 T CB 0.807 69.686 68.868 0.019 0.000 1.379 232 T HN 0.560 nan 8.240 nan 0.000 0.493 233 I N 1.028 121.614 120.570 0.028 0.000 3.251 233 I HA 0.489 4.660 4.170 0.001 0.000 0.277 233 I C 1.320 177.443 176.117 0.009 0.000 1.268 233 I CA 0.190 61.510 61.300 0.033 0.000 1.449 233 I CB -0.216 37.720 38.000 -0.106 0.000 1.083 233 I HN 0.517 nan 8.210 nan 0.000 0.464 234 A N 3.295 126.116 122.820 0.002 0.000 3.048 234 A HA 0.047 4.367 4.320 0.001 0.000 0.264 234 A C 1.415 179.022 177.584 0.038 0.000 1.796 234 A CA 0.013 52.059 52.037 0.016 0.000 1.445 234 A CB -0.943 18.065 19.000 0.013 0.000 1.074 234 A HN 0.639 nan 8.150 nan 0.000 0.621 235 D N 1.184 121.618 120.400 0.057 0.000 2.271 235 D HA -0.177 4.464 4.640 0.001 0.000 0.207 235 D C 1.233 177.566 176.300 0.055 0.000 0.983 235 D CA 1.470 55.507 54.000 0.062 0.000 0.878 235 D CB -0.115 40.732 40.800 0.078 0.000 0.920 235 D HN 0.463 nan 8.370 nan 0.000 0.479 236 G N -0.190 108.644 108.800 0.057 0.000 2.985 236 G HA2 0.321 4.282 3.960 0.001 0.000 0.209 236 G HA3 0.321 4.282 3.960 0.001 0.000 0.209 236 G C 1.011 175.943 174.900 0.053 0.000 1.165 236 G CA 0.291 45.428 45.100 0.061 0.000 0.776 236 G HN 0.471 nan 8.290 nan 0.000 0.541 237 A N -0.176 122.665 122.820 0.034 0.000 2.610 237 A HA 0.418 4.739 4.320 0.001 0.000 0.290 237 A C 1.004 178.584 177.584 -0.006 0.000 1.001 237 A CA -0.284 51.758 52.037 0.008 0.000 1.004 237 A CB 0.192 19.200 19.000 0.014 0.000 1.220 237 A HN 0.264 nan 8.150 nan 0.000 0.507 238 Q N 1.108 120.910 119.800 0.004 0.000 2.222 238 Q HA 0.061 4.401 4.340 0.001 0.000 0.206 238 Q C 0.240 176.231 176.000 -0.014 0.000 0.877 238 Q CA 0.166 55.971 55.803 0.004 0.000 0.958 238 Q CB 0.170 28.923 28.738 0.025 0.000 1.075 238 Q HN 0.756 nan 8.270 nan 0.000 0.483 239 T N -1.846 112.678 114.554 -0.051 0.000 2.906 239 T HA -0.010 4.340 4.350 0.001 0.000 0.320 239 T C 0.866 175.495 174.700 -0.118 0.000 1.088 239 T CA -0.058 61.982 62.100 -0.100 0.000 1.120 239 T CB 0.935 69.685 68.868 -0.198 0.000 1.000 239 T HN 0.223 nan 8.240 nan 0.000 0.550 240 Q N 0.666 120.364 119.800 -0.170 0.000 2.356 240 Q HA 0.149 4.489 4.340 0.001 0.000 0.205 240 Q C -0.349 175.605 176.000 -0.076 0.000 0.901 240 Q CA 0.136 55.895 55.803 -0.073 0.000 0.938 240 Q CB 0.107 28.882 28.738 0.061 0.000 1.081 240 Q HN 1.007 nan 8.270 nan 0.000 0.517 241 H N -3.542 115.460 119.070 -0.113 0.000 3.020 241 H HA 0.309 4.865 4.556 0.001 0.000 0.303 241 H C -1.332 173.880 175.328 -0.192 0.000 1.332 241 H CA -0.882 55.000 56.048 -0.277 0.000 1.282 241 H CB -0.111 29.268 29.762 -0.639 0.000 1.928 241 H HN -0.139 nan 8.280 nan 0.000 0.519 242 L N 1.191 122.363 121.223 -0.086 0.000 2.476 242 L HA 0.530 4.871 4.340 0.001 0.000 0.255 242 L C 1.323 178.319 176.870 0.211 0.000 1.218 242 L CA 0.155 54.962 54.840 -0.055 0.000 0.819 242 L CB 0.458 42.438 42.059 -0.132 0.000 1.119 242 L HN 0.943 nan 8.230 nan 0.000 0.485 243 G N -0.436 108.557 108.800 0.321 0.000 2.462 243 G HA2 0.153 4.114 3.960 0.001 0.000 0.319 243 G HA3 0.153 4.114 3.960 0.001 0.000 0.319 243 G C 0.433 175.542 174.900 0.349 0.000 1.171 243 G CA -0.555 44.815 45.100 0.449 0.000 0.920 243 G HN 0.689 nan 8.290 nan 0.000 0.499 244 N N -0.144 118.748 118.700 0.321 0.000 2.043 244 N HA -0.162 4.579 4.740 0.001 0.000 0.193 244 N C 1.832 177.448 175.510 0.176 0.000 1.037 244 N CA 1.560 54.740 53.050 0.216 0.000 0.851 244 N CB -0.378 38.166 38.487 0.095 0.000 1.027 244 N HN 0.611 nan 8.380 nan 0.000 0.422 245 Y N 1.583 121.961 120.300 0.130 0.000 2.224 245 Y HA -0.139 4.411 4.550 0.001 0.000 0.289 245 Y C 2.926 178.908 175.900 0.137 0.000 1.146 245 Y CA 1.457 59.619 58.100 0.103 0.000 1.182 245 Y CB -1.229 37.272 38.460 0.069 0.000 0.983 245 Y HN 0.229 nan 8.280 nan 0.000 0.524 246 T N -2.093 112.674 114.554 0.355 0.000 2.701 246 T HA -0.252 4.098 4.350 0.001 0.000 0.263 246 T C 1.832 176.698 174.700 0.278 0.000 1.040 246 T CA 1.239 63.506 62.100 0.278 0.000 1.147 246 T CB -1.091 67.933 68.868 0.260 0.000 0.865 246 T HN 0.220 nan 8.240 nan 0.000 0.426 247 F N 2.608 122.630 119.950 0.119 0.000 2.126 247 F HA -0.020 4.507 4.527 0.001 0.000 0.299 247 F C 2.539 178.392 175.800 0.088 0.000 1.096 247 F CA 0.840 58.900 58.000 0.100 0.000 1.255 247 F CB -0.957 38.098 39.000 0.090 0.000 0.997 247 F HN 0.160 nan 8.300 nan 0.000 0.479 248 S N 0.902 116.613 115.700 0.019 0.000 2.359 248 S HA -0.205 4.266 4.470 0.001 0.000 0.224 248 S C 2.211 176.761 174.600 -0.084 0.000 1.035 248 S CA 1.828 59.952 58.200 -0.125 0.000 1.018 248 S CB -0.545 62.614 63.200 -0.068 0.000 0.876 248 S HN 0.436 nan 8.310 nan 0.000 0.448 249 I N 0.952 121.533 120.570 0.019 0.000 2.353 249 I HA -0.128 4.043 4.170 0.001 0.000 0.248 249 I C 2.006 178.148 176.117 0.042 0.000 1.119 249 I CA 0.983 62.306 61.300 0.039 0.000 1.417 249 I CB -0.411 37.641 38.000 0.086 0.000 1.078 249 I HN 0.244 nan 8.210 nan 0.000 0.421 250 I N 1.621 122.237 120.570 0.076 0.000 2.179 250 I HA -0.313 3.858 4.170 0.001 0.000 0.242 250 I C 2.621 178.845 176.117 0.179 0.000 1.088 250 I CA 1.633 63.012 61.300 0.131 0.000 1.357 250 I CB -0.383 37.758 38.000 0.234 0.000 1.051 250 I HN 0.298 nan 8.210 nan 0.000 0.409 251 K N 1.014 121.416 120.400 0.002 0.000 2.283 251 K HA -0.106 4.215 4.320 0.001 0.000 0.202 251 K C 1.737 178.305 176.600 -0.054 0.000 1.048 251 K CA 1.597 57.836 56.287 -0.080 0.000 0.948 251 K CB -0.271 31.934 32.500 -0.491 0.000 0.742 251 K HN 0.381 nan 8.250 nan 0.000 0.458 252 E N 1.086 121.263 120.200 -0.038 0.000 2.389 252 E HA 0.070 4.421 4.350 0.001 0.000 0.199 252 E C 1.796 178.401 176.600 0.007 0.000 0.978 252 E CA 0.841 57.222 56.400 -0.031 0.000 0.912 252 E CB -0.136 29.536 29.700 -0.047 0.000 0.907 252 E HN 0.562 nan 8.360 nan 0.000 0.494 253 K N -0.314 120.107 120.400 0.035 0.000 2.440 253 K HA 0.582 4.903 4.320 0.001 0.000 0.207 253 K C 0.567 177.181 176.600 0.023 0.000 1.112 253 K CA 0.500 56.802 56.287 0.025 0.000 1.036 253 K CB 0.425 32.940 32.500 0.025 0.000 0.935 253 K HN 0.253 nan 8.250 nan 0.000 0.564 254 V N 2.685 122.642 119.914 0.073 0.000 2.407 254 V HA 0.151 4.272 4.120 0.001 0.000 0.278 254 V C 0.125 176.261 176.094 0.070 0.000 1.037 254 V CA -0.653 61.648 62.300 0.002 0.000 0.900 254 V CB 1.499 33.283 31.823 -0.064 0.000 0.983 254 V HN 0.414 nan 8.190 nan 0.000 0.459 255 D N 2.381 122.720 120.400 -0.103 0.000 2.144 255 D HA 0.003 4.644 4.640 0.001 0.000 0.200 255 D C 0.414 176.760 176.300 0.076 0.000 0.978 255 D CA 1.459 55.428 54.000 -0.051 0.000 0.833 255 D CB 0.404 41.024 40.800 -0.301 0.000 0.961 255 D HN 0.714 nan 8.370 nan 0.000 0.470 256 D N -1.456 118.842 120.400 -0.169 0.000 2.751 256 D HA 0.129 4.770 4.640 0.001 0.000 0.236 256 D C -1.773 174.391 176.300 -0.227 0.000 1.196 256 D CA -0.579 53.335 54.000 -0.143 0.000 0.741 256 D CB 1.178 42.118 40.800 0.232 0.000 1.474 256 D HN -0.328 nan 8.370 nan 0.000 0.452 257 I N 2.963 123.338 120.570 -0.325 0.000 2.321 257 I HA 0.409 4.580 4.170 0.001 0.000 0.291 257 I C 0.109 176.225 176.117 -0.002 0.000 0.998 257 I CA -0.452 60.748 61.300 -0.167 0.000 1.227 257 I CB 0.522 38.397 38.000 -0.209 0.000 1.368 257 I HN 0.394 nan 8.210 nan 0.000 0.466 258 L N 5.422 126.670 121.223 0.041 0.000 2.332 258 L HA 0.716 5.056 4.340 0.001 0.000 0.269 258 L C 0.462 177.345 176.870 0.022 0.000 1.016 258 L CA -0.609 54.254 54.840 0.038 0.000 0.809 258 L CB 1.981 44.066 42.059 0.043 0.000 1.280 258 L HN 0.667 nan 8.230 nan 0.000 0.447 259 T N -1.141 113.416 114.554 0.006 0.000 2.906 259 T HA 0.771 5.121 4.350 0.001 0.000 0.295 259 T C -0.648 174.040 174.700 -0.020 0.000 1.061 259 T CA -0.726 61.373 62.100 -0.001 0.000 1.000 259 T CB 1.924 70.792 68.868 0.001 0.000 1.103 259 T HN 0.536 nan 8.240 nan 0.000 0.486 260 V N -0.884 119.017 119.914 -0.023 0.000 3.130 260 V HA 0.939 5.059 4.120 0.001 0.000 0.310 260 V C 0.101 176.175 176.094 -0.034 0.000 1.158 260 V CA -0.880 61.395 62.300 -0.042 0.000 1.029 260 V CB 1.408 33.198 31.823 -0.054 0.000 1.057 260 V HN 1.348 nan 8.190 nan 0.000 0.436 261 S N -0.004 115.670 115.700 -0.043 0.000 2.652 261 S HA 0.380 4.850 4.470 0.001 0.000 0.270 261 S C 0.402 174.979 174.600 -0.039 0.000 1.243 261 S CA -0.077 58.103 58.200 -0.034 0.000 0.999 261 S CB 1.286 64.465 63.200 -0.034 0.000 0.973 261 S HN 0.780 nan 8.310 nan 0.000 0.544 262 D N 0.866 121.247 120.400 -0.031 0.000 2.178 262 D HA -0.039 4.602 4.640 0.001 0.000 0.202 262 D C 1.686 177.954 176.300 -0.054 0.000 0.974 262 D CA 1.230 55.203 54.000 -0.046 0.000 0.841 262 D CB -0.320 40.465 40.800 -0.026 0.000 0.953 262 D HN 0.675 nan 8.370 nan 0.000 0.478 263 E N 0.855 121.034 120.200 -0.035 0.000 2.085 263 E HA -0.155 4.196 4.350 0.001 0.000 0.194 263 E C 1.968 178.537 176.600 -0.052 0.000 0.994 263 E CA 0.912 57.292 56.400 -0.033 0.000 0.801 263 E CB -0.142 29.542 29.700 -0.027 0.000 0.743 263 E HN 0.430 nan 8.360 nan 0.000 0.453 264 E N 0.032 120.192 120.200 -0.067 0.000 2.072 264 E HA -0.120 4.230 4.350 0.001 0.000 0.191 264 E C 2.095 178.646 176.600 -0.082 0.000 0.985 264 E CA 0.665 57.009 56.400 -0.093 0.000 0.801 264 E CB -0.108 29.525 29.700 -0.112 0.000 0.750 264 E HN 0.209 nan 8.360 nan 0.000 0.452 265 L N 0.685 121.869 121.223 -0.065 0.000 2.012 265 L HA -0.213 4.128 4.340 0.001 0.000 0.210 265 L C 2.468 179.311 176.870 -0.045 0.000 1.073 265 L CA 1.063 55.876 54.840 -0.046 0.000 0.748 265 L CB -0.428 41.588 42.059 -0.070 0.000 0.891 265 L HN 0.183 nan 8.230 nan 0.000 0.431 266 I N -0.184 120.336 120.570 -0.083 0.000 2.208 266 I HA -0.311 3.859 4.170 0.001 0.000 0.245 266 I C 2.157 178.278 176.117 0.007 0.000 1.097 266 I CA 1.250 62.515 61.300 -0.059 0.000 1.363 266 I CB -0.417 37.559 38.000 -0.040 0.000 1.051 266 I HN 0.296 nan 8.210 nan 0.000 0.413 267 D N 0.376 120.769 120.400 -0.011 0.000 2.144 267 D HA -0.163 4.478 4.640 0.001 0.000 0.199 267 D C 2.284 178.609 176.300 0.042 0.000 0.984 267 D CA 1.299 55.300 54.000 0.003 0.000 0.834 267 D CB -0.340 40.430 40.800 -0.049 0.000 0.955 267 D HN 0.391 nan 8.370 nan 0.000 0.465 268 C N 0.570 119.879 119.300 0.014 0.000 2.440 268 C HA -0.017 4.444 4.460 0.001 0.000 0.278 268 C C 2.828 177.933 174.990 0.192 0.000 1.295 268 C CA -0.123 58.935 59.018 0.068 0.000 1.738 268 C CB -1.025 26.767 27.740 0.086 0.000 1.987 268 C HN 0.353 nan 8.230 nan 0.000 0.492 269 L N 1.075 122.430 121.223 0.220 0.000 2.012 269 L HA -0.213 4.128 4.340 0.001 0.000 0.210 269 L C 2.527 179.555 176.870 0.263 0.000 1.073 269 L CA 1.823 56.847 54.840 0.308 0.000 0.748 269 L CB -0.385 41.800 42.059 0.211 0.000 0.891 269 L HN 0.333 nan 8.230 nan 0.000 0.431 270 K N -1.002 119.496 120.400 0.163 0.000 2.097 270 K HA -0.201 4.119 4.320 0.001 0.000 0.205 270 K C 1.991 178.670 176.600 0.131 0.000 1.050 270 K CA 1.681 58.033 56.287 0.108 0.000 0.938 270 K CB -0.362 32.179 32.500 0.067 0.000 0.718 270 K HN 0.262 nan 8.250 nan 0.000 0.442 271 F N 0.845 120.812 119.950 0.028 0.000 2.075 271 F HA -0.267 4.260 4.527 0.001 0.000 0.297 271 F C 1.898 177.706 175.800 0.014 0.000 1.113 271 F CA 1.472 59.475 58.000 0.006 0.000 1.218 271 F CB -0.267 38.740 39.000 0.011 0.000 0.984 271 F HN -0.048 nan 8.300 nan 0.000 0.472 272 Y N 0.461 120.877 120.300 0.194 0.000 2.151 272 Y HA -0.230 4.321 4.550 0.001 0.000 0.284 272 Y C 2.590 178.447 175.900 -0.072 0.000 1.166 272 Y CA 1.203 59.296 58.100 -0.011 0.000 1.163 272 Y CB -1.488 36.984 38.460 0.020 0.000 0.974 272 Y HN 0.187 nan 8.280 nan 0.000 0.511 273 A N -0.351 122.573 122.820 0.174 0.000 1.841 273 A HA -0.032 4.288 4.320 0.001 0.000 0.214 273 A C 2.455 180.038 177.584 -0.002 0.000 1.195 273 A CA 1.963 54.066 52.037 0.110 0.000 0.611 273 A CB -1.285 17.796 19.000 0.135 0.000 0.835 273 A HN 0.367 nan 8.150 nan 0.000 0.443 274 A N -0.924 121.862 122.820 -0.056 0.000 1.897 274 A HA -0.042 4.279 4.320 0.001 0.000 0.215 274 A C 2.181 179.651 177.584 -0.189 0.000 1.181 274 A CA 1.280 53.257 52.037 -0.100 0.000 0.620 274 A CB -0.269 18.681 19.000 -0.083 0.000 0.821 274 A HN 0.380 nan 8.150 nan 0.000 0.443 275 R N -1.156 119.116 120.500 -0.380 0.000 2.189 275 R HA 0.276 4.617 4.340 0.001 0.000 0.203 275 R C 1.345 177.401 176.300 -0.408 0.000 1.012 275 R CA 0.907 56.681 56.100 -0.542 0.000 1.015 275 R CB -0.398 29.149 30.300 -1.254 0.000 0.938 275 R HN 0.560 nan 8.270 nan 0.000 0.472 276 M N 0.471 119.879 119.600 -0.320 0.000 2.306 276 M HA 0.169 4.649 4.480 0.001 0.000 0.292 276 M C -0.334 175.926 176.300 -0.067 0.000 1.018 276 M CA -0.065 55.136 55.300 -0.166 0.000 1.007 276 M CB 0.746 33.261 32.600 -0.142 0.000 1.510 276 M HN -0.216 nan 8.290 nan 0.000 0.537 277 K N 1.313 121.683 120.400 -0.050 0.000 3.069 277 K HA -0.148 4.173 4.320 0.001 0.000 0.267 277 K C -0.532 176.094 176.600 0.044 0.000 1.082 277 K CA 0.837 57.126 56.287 0.003 0.000 0.782 277 K CB -2.745 29.755 32.500 -0.001 0.000 1.230 277 K HN 0.686 nan 8.250 nan 0.000 0.488 278 I N -3.733 116.859 120.570 0.037 0.000 2.689 278 I HA 0.511 4.682 4.170 0.001 0.000 0.299 278 I C 0.201 176.300 176.117 -0.029 0.000 1.059 278 I CA -1.530 59.772 61.300 0.002 0.000 1.055 278 I CB 2.217 40.184 38.000 -0.055 0.000 1.243 278 I HN -0.240 nan 8.210 nan 0.000 0.425 279 V N 5.804 125.647 119.914 -0.119 0.000 2.432 279 V HA 0.391 4.512 4.120 0.001 0.000 0.271 279 V C 0.139 176.058 176.094 -0.292 0.000 1.046 279 V CA -0.302 61.887 62.300 -0.186 0.000 0.945 279 V CB 1.173 32.796 31.823 -0.333 0.000 0.992 279 V HN 0.554 nan 8.190 nan 0.000 0.471 280 V N 5.139 124.947 119.914 -0.176 0.000 2.709 280 V HA 0.402 4.523 4.120 0.001 0.000 0.308 280 V C 0.003 176.075 176.094 -0.036 0.000 1.062 280 V CA -0.946 61.246 62.300 -0.179 0.000 0.901 280 V CB 2.116 33.781 31.823 -0.264 0.000 1.003 280 V HN 1.007 nan 8.190 nan 0.000 0.425 281 E N 4.828 124.999 120.200 -0.048 0.000 2.373 281 E HA 0.277 4.627 4.350 0.001 0.000 0.263 281 E C -2.124 174.523 176.600 0.077 0.000 1.073 281 E CA -1.515 54.906 56.400 0.035 0.000 0.894 281 E CB 0.758 30.469 29.700 0.017 0.000 1.008 281 E HN 0.313 nan 8.360 nan 0.000 0.420 282 P HA -0.265 nan 4.420 nan 0.000 0.219 282 P C 1.074 178.395 177.300 0.034 0.000 1.161 282 P CA 1.998 65.097 63.100 -0.003 0.000 0.909 282 P CB -0.095 31.538 31.700 -0.112 0.000 0.793 283 T N -1.505 113.079 114.554 0.049 0.000 2.833 283 T HA -0.093 4.258 4.350 0.001 0.000 0.269 283 T C 1.918 176.675 174.700 0.094 0.000 1.054 283 T CA 1.584 63.724 62.100 0.066 0.000 1.135 283 T CB -1.275 67.638 68.868 0.075 0.000 0.869 283 T HN 0.244 nan 8.240 nan 0.000 0.466 284 G N -0.317 108.540 108.800 0.095 0.000 2.776 284 G HA2 -0.092 3.869 3.960 0.001 0.000 0.209 284 G HA3 -0.092 3.869 3.960 0.001 0.000 0.209 284 G C 1.330 176.336 174.900 0.176 0.000 1.145 284 G CA 0.330 45.492 45.100 0.102 0.000 0.791 284 G HN 0.541 nan 8.290 nan 0.000 0.530 285 C N -0.072 119.356 119.300 0.213 0.000 2.799 285 C HA 0.352 4.812 4.460 0.001 0.000 0.267 285 C C 2.610 177.741 174.990 0.235 0.000 1.257 285 C CA -0.490 58.727 59.018 0.332 0.000 1.702 285 C CB -0.824 27.084 27.740 0.279 0.000 1.934 285 C HN 0.444 nan 8.230 nan 0.000 0.594 286 L N 1.842 123.158 121.223 0.155 0.000 1.971 286 L HA -0.219 4.122 4.340 0.001 0.000 0.215 286 L C 2.834 179.779 176.870 0.126 0.000 1.072 286 L CA 2.349 57.252 54.840 0.105 0.000 0.758 286 L CB -0.836 41.273 42.059 0.083 0.000 0.889 286 L HN 0.485 nan 8.230 nan 0.000 0.433 287 S N -0.342 115.470 115.700 0.187 0.000 2.374 287 S HA -0.277 4.194 4.470 0.001 0.000 0.227 287 S C 1.972 176.682 174.600 0.184 0.000 1.037 287 S CA 1.454 59.792 58.200 0.230 0.000 1.024 287 S CB -0.997 62.369 63.200 0.277 0.000 0.861 287 S HN 0.359 nan 8.310 nan 0.000 0.456 288 F N 3.203 123.212 119.950 0.098 0.000 2.146 288 F HA 0.236 4.764 4.527 0.001 0.000 0.298 288 F C 2.552 178.296 175.800 -0.093 0.000 1.096 288 F CA 0.317 58.346 58.000 0.048 0.000 1.275 288 F CB -1.174 37.934 39.000 0.181 0.000 1.008 288 F HN 0.292 nan 8.300 nan 0.000 0.480 289 A N 0.494 123.243 122.820 -0.117 0.000 1.877 289 A HA -0.052 4.269 4.320 0.001 0.000 0.216 289 A C 2.488 179.897 177.584 -0.292 0.000 1.186 289 A CA 2.030 53.901 52.037 -0.276 0.000 0.620 289 A CB -1.577 17.342 19.000 -0.135 0.000 0.822 289 A HN 0.464 nan 8.150 nan 0.000 0.443 290 A N -0.152 122.538 122.820 -0.216 0.000 1.902 290 A HA 0.129 4.449 4.320 0.001 0.000 0.217 290 A C 2.525 179.818 177.584 -0.487 0.000 1.181 290 A CA 2.262 54.156 52.037 -0.238 0.000 0.623 290 A CB -1.081 17.882 19.000 -0.062 0.000 0.818 290 A HN 1.094 nan 8.150 nan 0.000 0.443 291 A N -0.041 122.276 122.820 -0.838 0.000 1.877 291 A HA -0.192 4.129 4.320 0.001 0.000 0.216 291 A C 2.233 179.520 177.584 -0.496 0.000 1.186 291 A CA 1.614 52.993 52.037 -1.096 0.000 0.620 291 A CB -0.509 17.896 19.000 -0.991 0.000 0.822 291 A HN 0.573 nan 8.150 nan 0.000 0.443 292 R N -0.458 119.774 120.500 -0.445 0.000 2.096 292 R HA -0.079 4.262 4.340 0.001 0.000 0.235 292 R C 2.370 178.339 176.300 -0.550 0.000 1.127 292 R CA 1.156 56.892 56.100 -0.605 0.000 0.968 292 R CB -0.508 29.415 30.300 -0.628 0.000 0.861 292 R HN 0.507 nan 8.270 nan 0.000 0.440 293 A N 1.732 124.306 122.820 -0.411 0.000 2.019 293 A HA -0.127 4.193 4.320 0.001 0.000 0.219 293 A C 1.907 179.325 177.584 -0.276 0.000 1.164 293 A CA 1.442 53.297 52.037 -0.303 0.000 0.644 293 A CB -0.365 18.497 19.000 -0.230 0.000 0.805 293 A HN 0.453 nan 8.150 nan 0.000 0.449 294 M N -1.241 118.178 119.600 -0.301 0.000 2.692 294 M HA 0.298 4.779 4.480 0.001 0.000 0.372 294 M C 0.855 177.009 176.300 -0.242 0.000 1.192 294 M CA 0.126 55.295 55.300 -0.218 0.000 0.928 294 M CB 0.260 32.774 32.600 -0.144 0.000 1.366 294 M HN 0.252 nan 8.290 nan 0.000 0.517 295 K N 0.063 120.196 120.400 -0.446 0.000 2.152 295 K HA -0.097 4.224 4.320 0.001 0.000 0.206 295 K C 1.663 178.092 176.600 -0.285 0.000 1.048 295 K CA 2.019 57.953 56.287 -0.589 0.000 0.933 295 K CB -0.836 30.920 32.500 -1.240 0.000 0.721 295 K HN 0.485 nan 8.250 nan 0.000 0.447 296 E N 1.509 121.574 120.200 -0.226 0.000 2.209 296 E HA -0.158 4.193 4.350 0.001 0.000 0.196 296 E C 2.020 178.581 176.600 -0.065 0.000 0.993 296 E CA 1.937 58.261 56.400 -0.127 0.000 0.819 296 E CB -0.861 28.772 29.700 -0.112 0.000 0.745 296 E HN 0.715 nan 8.360 nan 0.000 0.477 297 K N -0.382 119.986 120.400 -0.053 0.000 2.437 297 K HA 0.564 4.884 4.320 0.001 0.000 0.198 297 K C 1.280 177.910 176.600 0.050 0.000 1.024 297 K CA 0.498 56.786 56.287 0.002 0.000 1.148 297 K CB 0.055 32.559 32.500 0.007 0.000 0.860 297 K HN 0.260 nan 8.250 nan 0.000 0.515 298 L N 0.533 121.788 121.223 0.054 0.000 3.122 298 L HA 0.258 4.599 4.340 0.001 0.000 0.274 298 L C 0.931 177.872 176.870 0.119 0.000 1.222 298 L CA -0.178 54.739 54.840 0.129 0.000 1.028 298 L CB 0.343 42.537 42.059 0.226 0.000 1.386 298 L HN 0.287 nan 8.230 nan 0.000 0.578 299 K N -0.035 120.409 120.400 0.072 0.000 2.489 299 K HA 0.117 4.438 4.320 0.001 0.000 0.278 299 K C 0.850 177.494 176.600 0.072 0.000 1.000 299 K CA 0.561 56.887 56.287 0.066 0.000 1.012 299 K CB -0.994 31.529 32.500 0.038 0.000 0.903 299 K HN 0.541 nan 8.250 nan 0.000 0.485 300 N N -0.086 118.657 118.700 0.072 0.000 2.710 300 N HA -0.201 4.539 4.740 0.001 0.000 0.249 300 N C -0.532 175.024 175.510 0.077 0.000 1.059 300 N CA 1.662 54.752 53.050 0.066 0.000 0.720 300 N CB -0.962 37.557 38.487 0.053 0.000 0.983 300 N HN 0.788 nan 8.380 nan 0.000 0.544 301 K N 0.022 120.479 120.400 0.095 0.000 2.313 301 K HA 0.547 4.867 4.320 0.001 0.000 0.235 301 K C -0.197 176.475 176.600 0.120 0.000 1.035 301 K CA -0.821 55.532 56.287 0.110 0.000 0.868 301 K CB 1.436 34.013 32.500 0.128 0.000 1.232 301 K HN 0.002 nan 8.250 nan 0.000 0.459 302 R N 1.236 121.828 120.500 0.153 0.000 2.288 302 R HA 0.372 4.712 4.340 0.001 0.000 0.326 302 R C -0.871 175.556 176.300 0.210 0.000 0.959 302 R CA -0.555 55.676 56.100 0.217 0.000 0.834 302 R CB 0.460 30.934 30.300 0.291 0.000 1.157 302 R HN 0.325 nan 8.270 nan 0.000 0.470 303 I N 1.011 121.672 120.570 0.151 0.000 2.525 303 I HA 0.455 4.626 4.170 0.001 0.000 0.301 303 I C 0.754 176.942 176.117 0.118 0.000 0.992 303 I CA -0.465 60.931 61.300 0.160 0.000 1.162 303 I CB 2.083 40.193 38.000 0.182 0.000 1.332 303 I HN 0.564 nan 8.210 nan 0.000 0.458 304 G N 5.683 114.557 108.800 0.122 0.000 2.470 304 G HA2 0.784 4.745 3.960 0.001 0.000 0.320 304 G HA3 0.784 4.745 3.960 0.001 0.000 0.320 304 G C -0.898 174.036 174.900 0.057 0.000 1.245 304 G CA -0.378 44.737 45.100 0.026 0.000 0.935 304 G HN 0.470 nan 8.290 nan 0.000 0.476 305 I N 3.302 123.831 120.570 -0.069 0.000 2.447 305 I HA 0.258 4.428 4.170 0.001 0.000 0.287 305 I C -0.639 175.530 176.117 0.087 0.000 1.023 305 I CA -0.863 60.455 61.300 0.030 0.000 1.083 305 I CB 2.067 39.982 38.000 -0.142 0.000 1.245 305 I HN 0.132 nan 8.210 nan 0.000 0.434 306 I N 6.957 127.595 120.570 0.114 0.000 2.371 306 I HA 0.312 4.483 4.170 0.001 0.000 0.290 306 I C 0.224 176.411 176.117 0.116 0.000 1.028 306 I CA -0.296 61.050 61.300 0.077 0.000 1.345 306 I CB 1.231 39.231 38.000 0.000 0.000 1.407 306 I HN 0.425 nan 8.210 nan 0.000 0.501 307 I N 5.954 126.579 120.570 0.092 0.000 2.307 307 I HA 0.061 4.232 4.170 0.001 0.000 0.287 307 I C 1.517 177.659 176.117 0.043 0.000 1.054 307 I CA -0.118 61.201 61.300 0.031 0.000 1.218 307 I CB 1.172 39.102 38.000 -0.117 0.000 1.398 307 I HN 0.680 nan 8.210 nan 0.000 0.475 308 S N 3.995 119.750 115.700 0.092 0.000 2.399 308 S HA 0.044 4.515 4.470 0.001 0.000 0.231 308 S C 0.905 175.663 174.600 0.263 0.000 1.022 308 S CA 0.620 58.965 58.200 0.241 0.000 0.983 308 S CB 0.005 63.374 63.200 0.283 0.000 0.803 308 S HN 0.772 nan 8.310 nan 0.000 0.480 309 G N -1.748 107.100 108.800 0.080 0.000 2.466 309 G HA2 0.489 4.450 3.960 0.001 0.000 0.291 309 G HA3 0.489 4.450 3.960 0.001 0.000 0.291 309 G C -0.256 174.584 174.900 -0.100 0.000 1.460 309 G CA -0.298 44.801 45.100 -0.002 0.000 0.791 309 G HN 0.598 nan 8.290 nan 0.000 0.505 310 G N -0.432 108.278 108.800 -0.149 0.000 4.100 310 G HA2 0.271 4.231 3.960 0.001 0.000 0.294 310 G HA3 0.271 4.231 3.960 0.001 0.000 0.294 310 G C -0.172 174.623 174.900 -0.174 0.000 1.040 310 G CA -0.311 44.662 45.100 -0.210 0.000 0.829 310 G HN 0.363 nan 8.290 nan 0.000 0.505 311 N N 1.466 120.106 118.700 -0.101 0.000 2.719 311 N HA 0.247 4.988 4.740 0.001 0.000 0.243 311 N C -0.988 174.497 175.510 -0.042 0.000 1.104 311 N CA 0.039 53.047 53.050 -0.072 0.000 0.981 311 N CB 2.170 40.636 38.487 -0.036 0.000 1.290 311 N HN 0.085 nan 8.380 nan 0.000 0.513 312 V N 1.310 121.181 119.914 -0.072 0.000 2.487 312 V HA 0.215 4.335 4.120 0.001 0.000 0.298 312 V C -0.299 175.800 176.094 0.009 0.000 1.028 312 V CA -1.056 61.247 62.300 0.004 0.000 0.860 312 V CB 1.731 33.580 31.823 0.043 0.000 0.991 312 V HN 0.516 nan 8.190 nan 0.000 0.427 313 D N 4.359 124.787 120.400 0.048 0.000 2.586 313 D HA -0.095 4.545 4.640 0.001 0.000 0.234 313 D C 1.244 177.585 176.300 0.068 0.000 1.132 313 D CA 0.916 54.937 54.000 0.035 0.000 0.860 313 D CB 0.654 41.471 40.800 0.028 0.000 1.159 313 D HN 0.622 nan 8.370 nan 0.000 0.490 314 I N 3.147 123.749 120.570 0.053 0.000 2.399 314 I HA -0.250 3.921 4.170 0.001 0.000 0.254 314 I C 1.525 177.713 176.117 0.118 0.000 1.146 314 I CA 1.193 62.558 61.300 0.108 0.000 1.412 314 I CB 0.082 38.123 38.000 0.068 0.000 1.076 314 I HN 0.540 nan 8.210 nan 0.000 0.432 315 E N 0.647 120.878 120.200 0.051 0.000 2.072 315 E HA -0.194 4.156 4.350 0.001 0.000 0.190 315 E C 2.264 178.848 176.600 -0.028 0.000 0.982 315 E CA 1.034 57.440 56.400 0.010 0.000 0.803 315 E CB -0.238 29.449 29.700 -0.022 0.000 0.755 315 E HN 0.571 nan 8.360 nan 0.000 0.453 316 R N -0.242 120.229 120.500 -0.048 0.000 2.092 316 R HA -0.122 4.219 4.340 0.001 0.000 0.231 316 R C 2.354 178.577 176.300 -0.128 0.000 1.119 316 R CA 0.969 56.934 56.100 -0.226 0.000 0.970 316 R CB -0.384 29.864 30.300 -0.086 0.000 0.864 316 R HN 0.153 nan 8.270 nan 0.000 0.440 317 Y N 1.426 121.733 120.300 0.013 0.000 2.128 317 Y HA -0.241 4.309 4.550 0.001 0.000 0.284 317 Y C 2.297 178.243 175.900 0.077 0.000 1.154 317 Y CA 1.266 59.443 58.100 0.129 0.000 1.149 317 Y CB -0.606 37.913 38.460 0.098 0.000 0.976 317 Y HN 0.054 nan 8.280 nan 0.000 0.505 318 A N -0.582 122.256 122.820 0.029 0.000 1.908 318 A HA -0.265 4.056 4.320 0.001 0.000 0.218 318 A C 2.361 179.892 177.584 -0.087 0.000 1.181 318 A CA 1.899 53.898 52.037 -0.064 0.000 0.627 318 A CB -1.332 17.668 19.000 -0.000 0.000 0.818 318 A HN 0.736 nan 8.150 nan 0.000 0.445 319 H N -1.342 117.607 119.070 -0.201 0.000 2.321 319 H HA -0.153 4.403 4.556 0.001 0.000 0.300 319 H C 1.826 177.030 175.328 -0.206 0.000 1.087 319 H CA 2.176 58.069 56.048 -0.258 0.000 1.319 319 H CB -0.251 29.262 29.762 -0.415 0.000 1.379 319 H HN 0.449 nan 8.280 nan 0.000 0.501 320 F N 0.966 120.943 119.950 0.045 0.000 2.134 320 F HA -0.118 4.410 4.527 0.001 0.000 0.299 320 F C 2.893 178.621 175.800 -0.120 0.000 1.097 320 F CA 0.524 58.513 58.000 -0.018 0.000 1.264 320 F CB -0.927 38.114 39.000 0.067 0.000 1.001 320 F HN 0.094 nan 8.300 nan 0.000 0.479 321 L N -0.256 120.947 121.223 -0.034 0.000 2.187 321 L HA -0.200 4.140 4.340 0.001 0.000 0.213 321 L C 2.092 178.906 176.870 -0.093 0.000 1.100 321 L CA 1.614 56.377 54.840 -0.127 0.000 0.765 321 L CB -0.726 41.163 42.059 -0.283 0.000 0.904 321 L HN 0.224 nan 8.230 nan 0.000 0.437 322 S N -2.635 112.995 115.700 -0.116 0.000 2.577 322 S HA 0.118 4.589 4.470 0.001 0.000 0.219 322 S C 0.864 175.390 174.600 -0.123 0.000 0.962 322 S CA -0.502 57.628 58.200 -0.116 0.000 0.921 322 S CB 0.130 63.253 63.200 -0.128 0.000 0.789 322 S HN 0.218 nan 8.310 nan 0.000 0.497 323 Q N 0.000 119.736 119.800 -0.107 0.000 2.315 323 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 323 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 323 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 323 Q HN 0.000 nan 8.270 nan 0.000 0.481