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 2pfy_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSWTXTAEQ PDANYLTQNA RQFADEVKAA TAGALEIKVQ SNSTLLKRPE DATA SEQUENCE VKRGVQQGVV QIGEVLVSAL GNEDPLFEID SVPFLASSFN ESEKLWKATR DATA SEQUENCE PLLAQRLDKQ GIVLVYGSPW PPQGIYTKKP VAALADLKGT RFRAYSASTS DATA SEQUENCE HXAALXGAVP TTVQTPEVPQ AFSTGVIDAX LTSPATGVDS QAWDYVKYYY DATA SEQUENCE DAQAFIPQSF VIANKRAFQR LPAEVRQAVL DAGAKAEIRG WQTARAKTRE DATA SEQUENCE LTDTLARNGX SVEPLPPQLA KELQAIGATX VSDWSKKAGA DGQQLLDAYR DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 T N 1.796 116.305 114.554 -0.075 0.000 2.881 2 T HA 0.680 5.030 4.350 0.000 0.000 0.290 2 T C -0.392 174.282 174.700 -0.043 0.000 1.000 2 T CA -0.323 61.744 62.100 -0.056 0.000 0.978 2 T CB 1.568 70.342 68.868 -0.157 0.000 0.997 2 T HN 0.749 nan 8.240 nan 0.000 0.443 3 S N 2.164 117.913 115.700 0.082 0.000 2.451 3 S HA 0.529 5.000 4.470 0.000 0.000 0.301 3 S C -1.134 173.696 174.600 0.383 0.000 1.116 3 S CA -0.868 57.419 58.200 0.144 0.000 1.093 3 S CB 1.123 64.389 63.200 0.112 0.000 1.017 3 S HN 0.615 nan 8.310 nan 0.000 0.482 4 W N 1.181 122.496 121.300 0.024 0.000 2.689 4 W HA 0.416 5.076 4.660 0.000 0.000 0.340 4 W C -0.072 176.470 176.519 0.040 0.000 1.060 4 W CA -0.853 56.515 57.345 0.039 0.000 1.218 4 W CB 2.251 31.746 29.460 0.057 0.000 1.410 4 W HN 0.462 nan 8.180 nan 0.000 0.528 8 A N 2.914 125.754 122.820 0.033 0.000 2.386 8 A HA 0.745 5.065 4.320 0.000 0.000 0.311 8 A C 0.796 178.393 177.584 0.020 0.000 1.068 8 A CA -0.471 51.580 52.037 0.024 0.000 0.743 8 A CB 1.680 20.696 19.000 0.027 0.000 1.258 8 A HN 0.968 nan 8.150 nan 0.000 0.429 9 E N 0.336 120.549 120.200 0.022 0.000 2.072 9 E HA -0.098 4.252 4.350 0.000 0.000 0.190 9 E C 0.165 176.787 176.600 0.037 0.000 0.982 9 E CA 0.930 57.353 56.400 0.038 0.000 0.803 9 E CB 0.124 29.866 29.700 0.070 0.000 0.755 9 E HN 0.686 nan 8.360 nan 0.000 0.453 10 Q N 0.300 120.117 119.800 0.028 0.000 2.241 10 Q HA 0.335 4.675 4.340 0.000 0.000 0.262 10 Q C -2.278 173.727 176.000 0.008 0.000 1.014 10 Q CA -2.308 53.515 55.803 0.033 0.000 0.885 10 Q CB 1.007 29.768 28.738 0.039 0.000 1.311 10 Q HN 0.102 nan 8.270 nan 0.000 0.461 11 P HA 0.015 nan 4.420 nan 0.000 0.273 11 P C -0.088 177.212 177.300 0.001 0.000 1.250 11 P CA -0.124 62.980 63.100 0.006 0.000 0.793 11 P CB 0.752 32.455 31.700 0.006 0.000 1.011 12 D N 0.522 120.927 120.400 0.008 0.000 2.263 12 D HA -0.114 4.527 4.640 0.000 0.000 0.208 12 D C 1.986 178.295 176.300 0.014 0.000 0.971 12 D CA 1.393 55.399 54.000 0.011 0.000 0.867 12 D CB -0.674 40.136 40.800 0.016 0.000 0.929 12 D HN 0.380 nan 8.370 nan 0.000 0.492 13 A N 0.789 123.619 122.820 0.016 0.000 1.986 13 A HA -0.194 4.126 4.320 0.000 0.000 0.220 13 A C 1.385 178.987 177.584 0.030 0.000 1.171 13 A CA 0.831 52.884 52.037 0.027 0.000 0.640 13 A CB -0.477 18.539 19.000 0.027 0.000 0.811 13 A HN 0.231 nan 8.150 nan 0.000 0.451 14 N N -0.656 118.041 118.700 -0.004 0.000 2.514 14 N HA 0.147 4.887 4.740 0.000 0.000 0.277 14 N C 0.790 176.239 175.510 -0.101 0.000 1.126 14 N CA 0.083 53.093 53.050 -0.065 0.000 0.978 14 N CB 0.690 39.102 38.487 -0.125 0.000 1.106 14 N HN 0.404 nan 8.380 nan 0.000 0.461 15 Y N 3.063 123.288 120.300 -0.125 0.000 2.439 15 Y HA 0.074 4.624 4.550 0.000 0.000 0.292 15 Y C 1.712 177.510 175.900 -0.169 0.000 1.130 15 Y CA 0.510 58.533 58.100 -0.128 0.000 1.254 15 Y CB -0.203 38.184 38.460 -0.122 0.000 1.000 15 Y HN 0.453 nan 8.280 nan 0.000 0.554 16 L N 0.121 120.895 121.223 -0.748 0.000 2.056 16 L HA -0.139 4.201 4.340 0.000 0.000 0.207 16 L C 2.412 179.145 176.870 -0.229 0.000 1.078 16 L CA 1.714 56.222 54.840 -0.554 0.000 0.749 16 L CB -0.827 40.695 42.059 -0.894 0.000 0.901 16 L HN 0.246 nan 8.230 nan 0.000 0.433 17 T N -1.139 113.294 114.554 -0.202 0.000 2.746 17 T HA -0.187 4.163 4.350 0.000 0.000 0.267 17 T C 1.940 176.641 174.700 0.002 0.000 1.039 17 T CA 1.061 63.121 62.100 -0.066 0.000 1.142 17 T CB -0.096 68.741 68.868 -0.053 0.000 0.866 17 T HN 0.249 nan 8.240 nan 0.000 0.444 18 Q N 0.979 120.781 119.800 0.003 0.000 2.124 18 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 18 Q C 2.259 178.298 176.000 0.066 0.000 0.977 18 Q CA 1.099 56.928 55.803 0.042 0.000 0.850 18 Q CB -0.658 28.110 28.738 0.050 0.000 0.901 18 Q HN 0.444 nan 8.270 nan 0.000 0.429 19 N N 0.669 119.410 118.700 0.067 0.000 2.188 19 N HA -0.106 4.634 4.740 0.000 0.000 0.184 19 N C 1.513 177.123 175.510 0.166 0.000 1.018 19 N CA 1.499 54.602 53.050 0.088 0.000 0.858 19 N CB -0.150 38.384 38.487 0.078 0.000 0.989 19 N HN 0.202 nan 8.380 nan 0.000 0.426 20 A N 0.731 123.672 122.820 0.203 0.000 1.898 20 A HA -0.081 4.239 4.320 0.000 0.000 0.216 20 A C 2.229 180.005 177.584 0.320 0.000 1.181 20 A CA 1.088 53.321 52.037 0.325 0.000 0.620 20 A CB -0.462 18.666 19.000 0.214 0.000 0.819 20 A HN 0.325 nan 8.150 nan 0.000 0.442 21 R N -0.839 119.769 120.500 0.180 0.000 2.091 21 R HA -0.201 4.139 4.340 0.000 0.000 0.238 21 R C 2.537 178.903 176.300 0.110 0.000 1.136 21 R CA 1.768 57.945 56.100 0.128 0.000 0.959 21 R CB -0.344 30.003 30.300 0.078 0.000 0.856 21 R HN 0.791 nan 8.270 nan 0.000 0.437 22 Q N 0.150 120.016 119.800 0.111 0.000 2.119 22 Q HA -0.182 4.158 4.340 0.000 0.000 0.201 22 Q C 1.915 177.966 176.000 0.085 0.000 0.972 22 Q CA 1.397 57.244 55.803 0.073 0.000 0.847 22 Q CB -0.132 28.640 28.738 0.057 0.000 0.903 22 Q HN 0.311 nan 8.270 nan 0.000 0.433 23 F N 0.799 120.757 119.950 0.014 0.000 2.095 23 F HA -0.192 4.335 4.527 0.000 0.000 0.298 23 F C 1.949 177.787 175.800 0.062 0.000 1.104 23 F CA 1.711 59.725 58.000 0.023 0.000 1.232 23 F CB -0.661 38.379 39.000 0.066 0.000 0.987 23 F HN 0.128 nan 8.300 nan 0.000 0.475 24 A N 0.240 122.979 122.820 -0.136 0.000 1.908 24 A HA -0.205 4.115 4.320 0.000 0.000 0.218 24 A C 2.001 179.468 177.584 -0.195 0.000 1.181 24 A CA 2.020 53.921 52.037 -0.226 0.000 0.627 24 A CB -1.130 17.889 19.000 0.032 0.000 0.818 24 A HN 0.497 nan 8.150 nan 0.000 0.445 25 D N -0.345 119.997 120.400 -0.096 0.000 2.117 25 D HA -0.128 4.512 4.640 0.000 0.000 0.197 25 D C 1.930 178.166 176.300 -0.106 0.000 0.987 25 D CA 1.474 55.428 54.000 -0.076 0.000 0.829 25 D CB -0.368 40.413 40.800 -0.031 0.000 0.961 25 D HN 0.658 nan 8.370 nan 0.000 0.460 26 E N 0.063 120.188 120.200 -0.125 0.000 2.150 26 E HA -0.083 4.267 4.350 0.000 0.000 0.193 26 E C 2.253 178.754 176.600 -0.164 0.000 0.985 26 E CA 0.290 56.622 56.400 -0.114 0.000 0.814 26 E CB 0.229 29.888 29.700 -0.068 0.000 0.752 26 E HN 0.060 nan 8.360 nan 0.000 0.466 27 V N 1.602 121.340 119.914 -0.293 0.000 2.343 27 V HA -0.272 3.848 4.120 0.000 0.000 0.247 27 V C 2.349 178.323 176.094 -0.201 0.000 1.051 27 V CA 1.796 63.920 62.300 -0.293 0.000 1.036 27 V CB -0.351 31.186 31.823 -0.476 0.000 0.654 27 V HN 0.189 nan 8.190 nan 0.000 0.451 28 K N 0.057 120.349 120.400 -0.179 0.000 2.057 28 K HA -0.135 4.185 4.320 0.000 0.000 0.206 28 K C 2.175 178.716 176.600 -0.099 0.000 1.050 28 K CA 1.468 57.677 56.287 -0.131 0.000 0.935 28 K CB -0.270 32.169 32.500 -0.102 0.000 0.715 28 K HN 0.427 nan 8.250 nan 0.000 0.439 29 A N 0.895 123.662 122.820 -0.087 0.000 1.897 29 A HA -0.017 4.303 4.320 0.000 0.000 0.215 29 A C 2.276 179.823 177.584 -0.062 0.000 1.181 29 A CA 1.603 53.602 52.037 -0.064 0.000 0.620 29 A CB -0.668 18.301 19.000 -0.052 0.000 0.821 29 A HN 0.444 nan 8.150 nan 0.000 0.443 30 A N -0.319 122.459 122.820 -0.071 0.000 2.015 30 A HA -0.032 4.288 4.320 0.000 0.000 0.219 30 A C 2.177 179.723 177.584 -0.064 0.000 1.163 30 A CA 2.126 54.127 52.037 -0.059 0.000 0.646 30 A CB -1.025 17.942 19.000 -0.055 0.000 0.806 30 A HN 0.769 nan 8.150 nan 0.000 0.448 31 T N -4.406 110.097 114.554 -0.085 0.000 3.144 31 T HA 0.474 4.824 4.350 0.000 0.000 0.249 31 T C 0.843 175.497 174.700 -0.077 0.000 1.089 31 T CA 0.934 62.980 62.100 -0.089 0.000 0.989 31 T CB -0.215 68.579 68.868 -0.123 0.000 0.992 31 T HN 1.721 nan 8.240 nan 0.000 0.540 32 A N 0.243 123.024 122.820 -0.065 0.000 2.822 32 A HA 0.116 4.436 4.320 0.000 0.000 0.287 32 A C 1.808 179.357 177.584 -0.058 0.000 1.479 32 A CA 1.112 53.117 52.037 -0.054 0.000 0.779 32 A CB -2.218 16.755 19.000 -0.045 0.000 1.022 32 A HN 2.142 nan 8.150 nan 0.000 0.532 33 G N -3.015 105.742 108.800 -0.071 0.000 2.195 33 G HA2 0.086 4.046 3.960 0.000 0.000 0.246 33 G HA3 0.086 4.046 3.960 0.000 0.000 0.246 33 G C 1.470 176.321 174.900 -0.083 0.000 0.984 33 G CA 1.224 46.282 45.100 -0.070 0.000 0.633 33 G HN 2.276 nan 8.290 nan 0.000 0.525 34 A N -0.995 121.768 122.820 -0.095 0.000 2.015 34 A HA 0.527 4.847 4.320 0.000 0.000 0.219 34 A C 1.115 178.605 177.584 -0.157 0.000 1.163 34 A CA 1.854 53.826 52.037 -0.109 0.000 0.646 34 A CB 0.047 18.984 19.000 -0.105 0.000 0.806 34 A HN 1.412 nan 8.150 nan 0.000 0.448 35 L N -0.516 120.591 121.223 -0.194 0.000 2.376 35 L HA 0.547 4.887 4.340 0.000 0.000 0.275 35 L C -0.751 175.984 176.870 -0.225 0.000 0.987 35 L CA -0.481 54.189 54.840 -0.284 0.000 0.828 35 L CB 1.859 43.663 42.059 -0.425 0.000 1.249 35 L HN 0.260 nan 8.230 nan 0.000 0.409 36 E N 5.219 125.317 120.200 -0.171 0.000 2.165 36 E HA 0.534 4.884 4.350 0.000 0.000 0.266 36 E C -1.397 175.187 176.600 -0.027 0.000 0.889 36 E CA -0.533 55.813 56.400 -0.090 0.000 0.756 36 E CB 1.219 30.894 29.700 -0.040 0.000 1.131 36 E HN 0.677 nan 8.360 nan 0.000 0.411 37 I N 4.466 125.033 120.570 -0.005 0.000 2.362 37 I HA 0.290 4.460 4.170 0.000 0.000 0.289 37 I C -0.706 175.478 176.117 0.112 0.000 0.994 37 I CA -0.933 60.445 61.300 0.130 0.000 1.158 37 I CB 1.505 39.601 38.000 0.161 0.000 1.315 37 I HN 0.319 nan 8.210 nan 0.000 0.451 38 K N 5.606 126.087 120.400 0.136 0.000 2.240 38 K HA 0.516 4.836 4.320 0.000 0.000 0.271 38 K C -0.866 175.797 176.600 0.106 0.000 1.018 38 K CA -0.491 55.854 56.287 0.097 0.000 0.874 38 K CB 1.862 34.409 32.500 0.079 0.000 1.098 38 K HN 0.255 nan 8.250 nan 0.000 0.458 39 V N 3.935 123.905 119.914 0.093 0.000 2.407 39 V HA 0.181 4.301 4.120 0.000 0.000 0.278 39 V C -0.260 175.872 176.094 0.064 0.000 1.037 39 V CA -0.675 61.681 62.300 0.093 0.000 0.900 39 V CB 1.120 33.004 31.823 0.102 0.000 0.983 39 V HN 0.663 nan 8.190 nan 0.000 0.459 40 Q N 3.390 123.223 119.800 0.055 0.000 2.368 40 Q HA 0.459 4.800 4.340 0.000 0.000 0.263 40 Q C -0.005 176.015 176.000 0.033 0.000 1.009 40 Q CA -0.293 55.533 55.803 0.038 0.000 0.818 40 Q CB 1.972 30.729 28.738 0.031 0.000 1.239 40 Q HN 0.923 nan 8.270 nan 0.000 0.464 41 S N 1.558 117.276 115.700 0.029 0.000 2.647 41 S HA 0.321 4.791 4.470 0.000 0.000 0.284 41 S C 0.544 175.154 174.600 0.017 0.000 1.134 41 S CA -0.413 57.802 58.200 0.024 0.000 1.027 41 S CB 0.659 63.872 63.200 0.022 0.000 1.180 41 S HN 0.787 nan 8.310 nan 0.000 0.521 42 N N -0.134 118.574 118.700 0.014 0.000 2.725 42 N HA -0.204 4.536 4.740 0.000 0.000 0.249 42 N C 0.019 175.535 175.510 0.010 0.000 1.103 42 N CA 1.008 54.065 53.050 0.011 0.000 0.707 42 N CB -2.009 36.483 38.487 0.007 0.000 1.043 42 N HN 0.922 nan 8.380 nan 0.000 0.553 43 S N -3.648 112.060 115.700 0.013 0.000 3.521 43 S HA -0.274 4.196 4.470 0.000 0.000 0.328 43 S C 1.322 175.926 174.600 0.007 0.000 1.165 43 S CA 1.474 59.681 58.200 0.011 0.000 0.941 43 S CB -2.216 60.990 63.200 0.010 0.000 0.951 43 S HN 0.847 nan 8.310 nan 0.000 0.539 44 T N -1.948 112.611 114.554 0.008 0.000 2.995 44 T HA 0.117 4.468 4.350 0.000 0.000 0.269 44 T C 1.366 176.068 174.700 0.005 0.000 1.091 44 T CA 0.988 63.091 62.100 0.005 0.000 1.128 44 T CB -0.027 68.845 68.868 0.007 0.000 0.891 44 T HN 0.295 nan 8.240 nan 0.000 0.492 45 L N -0.217 121.009 121.223 0.006 0.000 2.185 45 L HA 0.569 4.909 4.340 0.000 0.000 0.198 45 L C 0.252 177.122 176.870 0.000 0.000 1.079 45 L CA 1.034 55.876 54.840 0.004 0.000 0.780 45 L CB -0.146 41.916 42.059 0.006 0.000 0.955 45 L HN 0.288 nan 8.230 nan 0.000 0.462 46 L N -0.008 121.216 121.223 0.002 0.000 2.408 46 L HA 0.371 4.711 4.340 0.000 0.000 0.268 46 L C -0.345 176.528 176.870 0.005 0.000 0.986 46 L CA -0.613 54.227 54.840 0.000 0.000 0.820 46 L CB 2.076 44.134 42.059 -0.002 0.000 1.303 46 L HN -0.095 nan 8.230 nan 0.000 0.411 47 K N 1.174 121.577 120.400 0.005 0.000 2.107 47 K HA 0.290 4.610 4.320 0.000 0.000 0.251 47 K C 0.841 177.450 176.600 0.015 0.000 1.012 47 K CA -0.609 55.682 56.287 0.008 0.000 0.920 47 K CB 1.326 33.828 32.500 0.004 0.000 1.033 47 K HN 0.480 nan 8.250 nan 0.000 0.478 48 R N 1.555 122.068 120.500 0.021 0.000 2.133 48 R HA -0.167 4.173 4.340 0.000 0.000 0.245 48 R C -0.929 175.390 176.300 0.032 0.000 1.137 48 R CA 2.075 58.195 56.100 0.034 0.000 0.947 48 R CB -1.069 29.253 30.300 0.037 0.000 0.865 48 R HN 0.412 nan 8.270 nan 0.000 0.437 49 P HA -0.061 nan 4.420 nan 0.000 0.230 49 P C -0.045 177.258 177.300 0.006 0.000 1.158 49 P CA 1.248 64.358 63.100 0.016 0.000 0.769 49 P CB 0.086 31.793 31.700 0.011 0.000 0.807 50 E N -1.205 118.998 120.200 0.005 0.000 2.415 50 E HA 0.011 4.361 4.350 0.000 0.000 0.197 50 E C 1.713 178.310 176.600 -0.005 0.000 1.007 50 E CA 0.020 56.417 56.400 -0.003 0.000 0.890 50 E CB -0.195 29.502 29.700 -0.005 0.000 0.891 50 E HN -0.001 nan 8.360 nan 0.000 0.496 51 V N 2.138 122.055 119.914 0.005 0.000 2.255 51 V HA -0.314 3.806 4.120 0.000 0.000 0.247 51 V C 2.421 178.508 176.094 -0.012 0.000 1.051 51 V CA 1.953 64.255 62.300 0.004 0.000 1.018 51 V CB -0.404 31.436 31.823 0.028 0.000 0.641 51 V HN 0.209 nan 8.190 nan 0.000 0.445 52 K N -0.020 120.375 120.400 -0.008 0.000 2.032 52 K HA -0.264 4.056 4.320 0.000 0.000 0.209 52 K C 2.380 178.953 176.600 -0.045 0.000 1.048 52 K CA 1.949 58.217 56.287 -0.033 0.000 0.927 52 K CB -0.121 32.354 32.500 -0.042 0.000 0.712 52 K HN 0.222 nan 8.250 nan 0.000 0.441 53 R N 0.203 120.681 120.500 -0.037 0.000 2.092 53 R HA -0.048 4.292 4.340 0.000 0.000 0.231 53 R C 2.170 178.447 176.300 -0.039 0.000 1.119 53 R CA 1.835 57.913 56.100 -0.037 0.000 0.970 53 R CB -0.953 29.329 30.300 -0.030 0.000 0.864 53 R HN 0.372 nan 8.270 nan 0.000 0.440 54 G N -0.606 108.172 108.800 -0.036 0.000 2.422 54 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 54 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 54 G C 1.366 176.230 174.900 -0.060 0.000 1.146 54 G CA 0.975 46.050 45.100 -0.041 0.000 0.769 54 G HN 0.238 nan 8.290 nan 0.000 0.547 55 V N 0.264 120.138 119.914 -0.066 0.000 2.307 55 V HA -0.215 3.905 4.120 0.000 0.000 0.245 55 V C 2.847 178.889 176.094 -0.086 0.000 1.045 55 V CA 2.061 64.306 62.300 -0.091 0.000 1.024 55 V CB -0.625 31.139 31.823 -0.098 0.000 0.651 55 V HN 0.386 nan 8.190 nan 0.000 0.449 56 Q N -0.379 119.381 119.800 -0.068 0.000 2.096 56 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 56 Q C 2.227 178.198 176.000 -0.049 0.000 0.982 56 Q CA 1.789 57.559 55.803 -0.055 0.000 0.850 56 Q CB -0.135 28.576 28.738 -0.046 0.000 0.901 56 Q HN 0.689 nan 8.270 nan 0.000 0.422 57 Q N -1.306 118.465 119.800 -0.048 0.000 2.444 57 Q HA 0.067 4.407 4.340 0.000 0.000 0.206 57 Q C 0.708 176.678 176.000 -0.050 0.000 0.948 57 Q CA 0.443 56.221 55.803 -0.042 0.000 0.946 57 Q CB 0.701 29.419 28.738 -0.034 0.000 1.027 57 Q HN 0.546 nan 8.270 nan 0.000 0.513 58 G N 0.565 109.322 108.800 -0.071 0.000 2.147 58 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 58 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 58 G C 0.737 175.589 174.900 -0.080 0.000 1.005 58 G CA 0.309 45.355 45.100 -0.091 0.000 0.713 58 G HN 0.273 nan 8.290 nan 0.000 0.515 59 V N -0.656 119.219 119.914 -0.066 0.000 2.343 59 V HA 0.043 4.163 4.120 0.000 0.000 0.247 59 V C 1.821 177.875 176.094 -0.068 0.000 1.051 59 V CA 2.222 64.490 62.300 -0.053 0.000 1.036 59 V CB -0.252 31.547 31.823 -0.041 0.000 0.654 59 V HN 1.274 nan 8.190 nan 0.000 0.451 60 V N -3.080 116.776 119.914 -0.096 0.000 3.074 60 V HA 0.541 4.661 4.120 0.000 0.000 0.314 60 V C 0.204 176.156 176.094 -0.236 0.000 1.117 60 V CA -0.762 61.458 62.300 -0.133 0.000 1.014 60 V CB 1.916 33.685 31.823 -0.089 0.000 1.057 60 V HN 0.098 nan 8.190 nan 0.000 0.438 61 Q N 1.243 120.796 119.800 -0.411 0.000 2.398 61 Q HA 0.524 4.864 4.340 0.000 0.000 0.204 61 Q C 0.156 175.846 176.000 -0.517 0.000 0.932 61 Q CA 1.037 56.410 55.803 -0.717 0.000 0.916 61 Q CB 0.601 28.290 28.738 -1.749 0.000 1.024 61 Q HN 0.756 nan 8.270 nan 0.000 0.504 62 I N -1.321 119.074 120.570 -0.291 0.000 2.908 62 I HA 0.626 4.796 4.170 0.000 0.000 0.300 62 I C -1.588 174.509 176.117 -0.034 0.000 1.385 62 I CA -0.807 60.440 61.300 -0.089 0.000 1.004 62 I CB 2.090 40.163 38.000 0.122 0.000 1.309 62 I HN 0.049 nan 8.210 nan 0.000 0.449 63 G N 4.529 113.306 108.800 -0.037 0.000 2.673 63 G HA2 0.380 4.340 3.960 0.000 0.000 0.292 63 G HA3 0.380 4.340 3.960 0.000 0.000 0.292 63 G C -2.183 172.691 174.900 -0.042 0.000 1.450 63 G CA -0.388 44.699 45.100 -0.022 0.000 0.837 63 G HN 0.518 nan 8.290 nan 0.000 0.505 64 E N 0.244 120.434 120.200 -0.015 0.000 2.191 64 E HA 0.662 5.012 4.350 0.000 0.000 0.278 64 E C -1.374 175.258 176.600 0.053 0.000 0.972 64 E CA -0.622 55.767 56.400 -0.017 0.000 0.804 64 E CB 2.041 31.712 29.700 -0.048 0.000 1.110 64 E HN 0.580 nan 8.360 nan 0.000 0.394 65 V N 4.884 124.880 119.914 0.137 0.000 3.147 65 V HA 0.238 4.358 4.120 0.000 0.000 0.299 65 V C -1.154 175.041 176.094 0.169 0.000 1.302 65 V CA -0.945 61.453 62.300 0.163 0.000 1.015 65 V CB 2.128 34.057 31.823 0.177 0.000 1.086 65 V HN 0.717 nan 8.190 nan 0.000 0.437 66 L N 5.145 126.445 121.223 0.128 0.000 2.559 66 L HA 0.189 4.529 4.340 0.000 0.000 0.274 66 L C 1.147 177.998 176.870 -0.032 0.000 1.205 66 L CA 0.980 55.874 54.840 0.090 0.000 0.907 66 L CB 1.272 43.385 42.059 0.089 0.000 1.153 66 L HN 0.617 nan 8.230 nan 0.000 0.490 67 V N 3.231 122.998 119.914 -0.245 0.000 2.287 67 V HA -0.291 3.829 4.120 0.000 0.000 0.248 67 V C 2.195 178.260 176.094 -0.049 0.000 1.053 67 V CA 2.202 64.195 62.300 -0.511 0.000 1.027 67 V CB -0.845 30.660 31.823 -0.530 0.000 0.646 67 V HN 1.081 nan 8.190 nan 0.000 0.447 68 S N 0.739 116.459 115.700 0.033 0.000 2.595 68 S HA 0.008 4.478 4.470 0.000 0.000 0.235 68 S C 1.875 176.532 174.600 0.095 0.000 0.974 68 S CA 0.893 59.151 58.200 0.098 0.000 0.942 68 S CB -0.417 62.831 63.200 0.079 0.000 0.766 68 S HN 0.583 nan 8.310 nan 0.000 0.536 69 A N 1.132 124.001 122.820 0.080 0.000 2.070 69 A HA 0.184 4.504 4.320 0.000 0.000 0.220 69 A C 1.751 179.354 177.584 0.031 0.000 1.159 69 A CA 0.877 52.955 52.037 0.068 0.000 0.656 69 A CB -0.489 18.554 19.000 0.072 0.000 0.800 69 A HN 0.510 nan 8.150 nan 0.000 0.453 70 L N -0.624 120.605 121.223 0.011 0.000 2.592 70 L HA 0.194 4.534 4.340 0.000 0.000 0.227 70 L C 2.327 179.176 176.870 -0.035 0.000 1.127 70 L CA 0.848 55.615 54.840 -0.121 0.000 0.884 70 L CB -0.538 41.233 42.059 -0.480 0.000 1.065 70 L HN 0.326 nan 8.230 nan 0.000 0.457 71 G N -0.398 108.451 108.800 0.083 0.000 2.418 71 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 71 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 71 G C 1.603 176.550 174.900 0.078 0.000 1.158 71 G CA 0.448 45.631 45.100 0.137 0.000 0.771 71 G HN 0.348 nan 8.290 nan 0.000 0.545 72 N N 0.741 119.459 118.700 0.031 0.000 2.104 72 N HA -0.096 4.644 4.740 0.000 0.000 0.190 72 N C 2.211 177.718 175.510 -0.004 0.000 1.024 72 N CA 1.403 54.456 53.050 0.005 0.000 0.853 72 N CB -0.089 38.394 38.487 -0.007 0.000 1.008 72 N HN 0.297 nan 8.380 nan 0.000 0.424 73 E N -0.005 120.184 120.200 -0.017 0.000 2.152 73 E HA -0.003 4.347 4.350 0.000 0.000 0.192 73 E C -0.153 176.447 176.600 0.000 0.000 0.983 73 E CA 0.763 57.145 56.400 -0.030 0.000 0.818 73 E CB 0.116 29.773 29.700 -0.071 0.000 0.758 73 E HN 0.227 nan 8.360 nan 0.000 0.467 74 D N -1.953 118.479 120.400 0.053 0.000 2.613 74 D HA 0.129 4.769 4.640 0.000 0.000 0.230 74 D C -2.363 174.099 176.300 0.269 0.000 1.365 74 D CA -2.029 52.069 54.000 0.164 0.000 0.976 74 D CB 1.563 42.523 40.800 0.266 0.000 1.415 74 D HN -0.276 nan 8.370 nan 0.000 0.589 75 P HA -0.012 nan 4.420 nan 0.000 0.220 75 P C 1.713 179.246 177.300 0.389 0.000 1.148 75 P CA 0.653 63.840 63.100 0.145 0.000 0.803 75 P CB 0.313 31.881 31.700 -0.221 0.000 0.782 76 L N -2.779 118.623 121.223 0.297 0.000 2.265 76 L HA -0.122 4.218 4.340 0.000 0.000 0.215 76 L C 1.810 178.771 176.870 0.153 0.000 1.117 76 L CA 1.187 56.201 54.840 0.291 0.000 0.782 76 L CB -0.887 41.204 42.059 0.054 0.000 0.914 76 L HN -0.050 nan 8.230 nan 0.000 0.441 77 F N 0.350 120.414 119.950 0.190 0.000 2.780 77 F HA -0.064 4.463 4.527 0.000 0.000 0.299 77 F C 1.968 177.816 175.800 0.081 0.000 1.146 77 F CA 0.444 58.516 58.000 0.120 0.000 1.428 77 F CB 0.037 39.100 39.000 0.104 0.000 1.115 77 F HN 0.240 nan 8.300 nan 0.000 0.583 78 E N -0.751 119.604 120.200 0.259 0.000 2.660 78 E HA 0.081 4.431 4.350 0.000 0.000 0.216 78 E C 1.561 178.127 176.600 -0.058 0.000 0.986 78 E CA 0.028 56.493 56.400 0.108 0.000 1.037 78 E CB -0.335 29.434 29.700 0.116 0.000 1.041 78 E HN 0.302 nan 8.360 nan 0.000 0.480 79 I N 3.494 123.997 120.570 -0.112 0.000 2.454 79 I HA -0.220 3.950 4.170 0.000 0.000 0.254 79 I C 1.478 177.380 176.117 -0.358 0.000 1.156 79 I CA 1.506 62.503 61.300 -0.505 0.000 1.433 79 I CB -0.071 37.548 38.000 -0.635 0.000 1.082 79 I HN 0.215 nan 8.210 nan 0.000 0.432 80 D N -1.304 118.993 120.400 -0.172 0.000 2.378 80 D HA -0.052 4.588 4.640 0.000 0.000 0.227 80 D C 1.445 177.663 176.300 -0.135 0.000 1.012 80 D CA 0.751 54.703 54.000 -0.081 0.000 0.905 80 D CB -0.424 40.410 40.800 0.058 0.000 0.895 80 D HN 0.285 nan 8.370 nan 0.000 0.532 81 S N -0.550 114.911 115.700 -0.398 0.000 2.578 81 S HA 0.178 4.648 4.470 0.000 0.000 0.231 81 S C 0.325 174.361 174.600 -0.939 0.000 0.994 81 S CA -0.553 57.006 58.200 -1.068 0.000 0.956 81 S CB 0.889 63.543 63.200 -0.910 0.000 0.870 81 S HN 0.098 nan 8.310 nan 0.000 0.494 82 V N 4.781 124.400 119.914 -0.492 0.000 2.446 82 V HA 0.178 4.299 4.120 0.000 0.000 0.276 82 V C -2.400 173.578 176.094 -0.194 0.000 1.030 82 V CA -1.776 60.333 62.300 -0.319 0.000 1.033 82 V CB 0.101 31.749 31.823 -0.291 0.000 0.993 82 V HN 0.130 nan 8.190 nan 0.000 0.477 83 P HA 0.125 nan 4.420 nan 0.000 0.264 83 P C 0.181 177.501 177.300 0.033 0.000 1.193 83 P CA 0.223 63.280 63.100 -0.071 0.000 0.763 83 P CB -0.015 31.710 31.700 0.041 0.000 0.810 84 F N -0.423 119.576 119.950 0.081 0.000 2.935 84 F HA -0.223 4.304 4.527 0.000 0.000 0.317 84 F C 1.295 177.128 175.800 0.055 0.000 0.699 84 F CA 0.456 58.490 58.000 0.057 0.000 1.127 84 F CB -2.298 36.724 39.000 0.037 0.000 1.491 84 F HN 0.233 nan 8.300 nan 0.000 0.337 85 L N 0.343 121.636 121.223 0.116 0.000 2.056 85 L HA 0.341 4.681 4.340 0.000 0.000 0.207 85 L C 1.425 178.383 176.870 0.146 0.000 1.078 85 L CA 2.312 57.212 54.840 0.100 0.000 0.749 85 L CB -0.117 41.915 42.059 -0.044 0.000 0.901 85 L HN 0.204 nan 8.230 nan 0.000 0.433 86 A N -2.015 120.846 122.820 0.069 0.000 3.156 86 A HA 0.523 4.843 4.320 0.000 0.000 0.311 86 A C 0.622 178.246 177.584 0.067 0.000 1.129 86 A CA -0.077 52.023 52.037 0.104 0.000 0.809 86 A CB 0.337 19.314 19.000 -0.039 0.000 1.257 86 A HN 0.084 nan 8.150 nan 0.000 0.491 87 S N 0.125 115.873 115.700 0.080 0.000 2.517 87 S HA 0.106 4.577 4.470 0.000 0.000 0.214 87 S C 1.173 175.752 174.600 -0.035 0.000 0.991 87 S CA 0.684 58.883 58.200 -0.002 0.000 0.906 87 S CB 0.092 63.323 63.200 0.051 0.000 0.789 87 S HN 1.031 nan 8.310 nan 0.000 0.513 88 S N 0.126 115.848 115.700 0.036 0.000 2.654 88 S HA 0.502 4.972 4.470 0.000 0.000 0.283 88 S C 0.583 175.225 174.600 0.070 0.000 1.180 88 S CA -0.598 57.622 58.200 0.033 0.000 1.021 88 S CB 0.334 63.606 63.200 0.120 0.000 1.018 88 S HN 0.103 nan 8.310 nan 0.000 0.532 89 F N 1.571 121.632 119.950 0.185 0.000 2.161 89 F HA -0.084 4.443 4.527 0.000 0.000 0.300 89 F C 2.300 178.291 175.800 0.319 0.000 1.089 89 F CA 1.510 59.682 58.000 0.287 0.000 1.282 89 F CB -0.845 38.320 39.000 0.275 0.000 1.010 89 F HN 0.526 nan 8.300 nan 0.000 0.485 90 N N 0.241 119.175 118.700 0.390 0.000 2.120 90 N HA -0.149 4.592 4.740 0.000 0.000 0.188 90 N C 1.776 177.435 175.510 0.248 0.000 1.024 90 N CA 1.395 54.601 53.050 0.260 0.000 0.852 90 N CB -0.468 38.130 38.487 0.184 0.000 1.003 90 N HN 0.378 nan 8.380 nan 0.000 0.424 91 E N 0.029 120.385 120.200 0.261 0.000 2.051 91 E HA -0.121 4.229 4.350 0.000 0.000 0.192 91 E C 1.854 178.654 176.600 0.334 0.000 0.991 91 E CA 1.009 57.608 56.400 0.330 0.000 0.799 91 E CB -0.164 29.726 29.700 0.317 0.000 0.748 91 E HN 0.180 nan 8.360 nan 0.000 0.449 92 S N 0.560 116.446 115.700 0.309 0.000 2.370 92 S HA -0.268 4.202 4.470 0.000 0.000 0.226 92 S C 2.003 176.892 174.600 0.482 0.000 1.033 92 S CA 1.636 60.056 58.200 0.367 0.000 1.011 92 S CB -0.148 63.313 63.200 0.435 0.000 0.852 92 S HN 0.282 nan 8.310 nan 0.000 0.457 93 E N 0.302 120.731 120.200 0.383 0.000 2.077 93 E HA -0.193 4.157 4.350 0.000 0.000 0.193 93 E C 2.159 178.801 176.600 0.070 0.000 0.989 93 E CA 1.174 57.524 56.400 -0.083 0.000 0.800 93 E CB -0.146 29.333 29.700 -0.367 0.000 0.746 93 E HN 0.517 nan 8.360 nan 0.000 0.452 94 K N 0.222 120.723 120.400 0.169 0.000 2.057 94 K HA -0.160 4.161 4.320 0.000 0.000 0.206 94 K C 2.279 179.034 176.600 0.258 0.000 1.050 94 K CA 0.931 57.344 56.287 0.210 0.000 0.935 94 K CB -0.151 32.516 32.500 0.278 0.000 0.715 94 K HN 0.104 nan 8.250 nan 0.000 0.439 95 L N 1.140 122.488 121.223 0.208 0.000 2.042 95 L HA -0.196 4.144 4.340 0.000 0.000 0.210 95 L C 2.020 178.940 176.870 0.083 0.000 1.076 95 L CA 1.781 56.572 54.840 -0.082 0.000 0.749 95 L CB -0.720 41.064 42.059 -0.459 0.000 0.893 95 L HN 0.468 nan 8.230 nan 0.000 0.432 96 W N 0.537 121.860 121.300 0.039 0.000 2.358 96 W HA -0.238 4.422 4.660 0.000 0.000 0.303 96 W C 2.296 178.837 176.519 0.037 0.000 1.208 96 W CA 1.670 59.065 57.345 0.084 0.000 1.274 96 W CB -0.080 29.525 29.460 0.242 0.000 1.138 96 W HN 0.175 nan 8.180 nan 0.000 0.515 97 K N 0.324 120.678 120.400 -0.076 0.000 2.103 97 K HA -0.185 4.135 4.320 0.000 0.000 0.207 97 K C 2.217 178.710 176.600 -0.179 0.000 1.048 97 K CA 1.699 57.879 56.287 -0.179 0.000 0.930 97 K CB -0.364 32.104 32.500 -0.053 0.000 0.716 97 K HN 0.148 nan 8.250 nan 0.000 0.444 98 A N 0.120 122.889 122.820 -0.084 0.000 2.014 98 A HA -0.077 4.243 4.320 0.000 0.000 0.218 98 A C 2.039 179.549 177.584 -0.124 0.000 1.163 98 A CA 1.615 53.617 52.037 -0.058 0.000 0.652 98 A CB -0.350 18.677 19.000 0.046 0.000 0.808 98 A HN 0.251 nan 8.150 nan 0.000 0.449 99 T N -1.145 113.289 114.554 -0.199 0.000 2.894 99 T HA -0.021 4.329 4.350 0.000 0.000 0.258 99 T C 2.052 176.513 174.700 -0.398 0.000 1.043 99 T CA 0.917 62.878 62.100 -0.231 0.000 1.141 99 T CB -0.174 68.611 68.868 -0.138 0.000 0.873 99 T HN 0.486 nan 8.240 nan 0.000 0.449 100 R N 1.184 121.247 120.500 -0.727 0.000 2.112 100 R HA -0.124 4.216 4.340 0.000 0.000 0.242 100 R C -0.694 175.381 176.300 -0.375 0.000 1.137 100 R CA 1.946 57.546 56.100 -0.834 0.000 0.944 100 R CB -1.113 28.510 30.300 -1.127 0.000 0.857 100 R HN 0.320 nan 8.270 nan 0.000 0.435 101 P HA -0.141 nan 4.420 nan 0.000 0.217 101 P C 1.407 178.639 177.300 -0.114 0.000 1.150 101 P CA 1.274 64.286 63.100 -0.148 0.000 0.832 101 P CB -0.132 31.502 31.700 -0.110 0.000 0.787 102 L N -0.971 120.174 121.223 -0.130 0.000 2.046 102 L HA -0.151 4.189 4.340 0.000 0.000 0.208 102 L C 2.767 179.561 176.870 -0.126 0.000 1.077 102 L CA 1.313 56.092 54.840 -0.102 0.000 0.747 102 L CB -0.984 41.019 42.059 -0.094 0.000 0.896 102 L HN -0.102 nan 8.230 nan 0.000 0.432 103 L N -0.593 120.496 121.223 -0.223 0.000 2.083 103 L HA -0.187 4.153 4.340 0.000 0.000 0.209 103 L C 2.858 179.747 176.870 0.031 0.000 1.083 103 L CA 1.179 55.869 54.840 -0.250 0.000 0.752 103 L CB -0.885 41.016 42.059 -0.263 0.000 0.899 103 L HN 0.259 nan 8.230 nan 0.000 0.433 104 A N -0.724 122.091 122.820 -0.008 0.000 1.930 104 A HA -0.182 4.138 4.320 0.000 0.000 0.217 104 A C 2.275 179.873 177.584 0.023 0.000 1.175 104 A CA 1.134 53.178 52.037 0.012 0.000 0.627 104 A CB -0.261 18.725 19.000 -0.024 0.000 0.815 104 A HN 0.344 nan 8.150 nan 0.000 0.443 105 Q N -0.302 119.506 119.800 0.014 0.000 2.083 105 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 105 Q C 2.222 178.260 176.000 0.063 0.000 0.969 105 Q CA 1.024 56.843 55.803 0.026 0.000 0.838 105 Q CB -0.426 28.318 28.738 0.010 0.000 0.900 105 Q HN 0.531 nan 8.270 nan 0.000 0.436 106 R N 0.391 120.955 120.500 0.106 0.000 2.096 106 R HA -0.027 4.313 4.340 0.000 0.000 0.235 106 R C 2.398 178.819 176.300 0.202 0.000 1.127 106 R CA 0.747 56.960 56.100 0.189 0.000 0.968 106 R CB -0.657 29.845 30.300 0.337 0.000 0.861 106 R HN 0.295 nan 8.270 nan 0.000 0.440 107 L N 0.251 121.608 121.223 0.224 0.000 2.072 107 L HA -0.151 4.189 4.340 0.000 0.000 0.205 107 L C 2.168 179.064 176.870 0.043 0.000 1.079 107 L CA 1.423 56.341 54.840 0.131 0.000 0.752 107 L CB -0.481 41.641 42.059 0.106 0.000 0.906 107 L HN 0.131 nan 8.230 nan 0.000 0.436 108 D N 0.436 120.857 120.400 0.035 0.000 2.123 108 D HA -0.230 4.410 4.640 0.000 0.000 0.196 108 D C 2.045 178.358 176.300 0.021 0.000 0.992 108 D CA 1.383 55.391 54.000 0.014 0.000 0.833 108 D CB 0.129 40.937 40.800 0.013 0.000 0.954 108 D HN 0.083 nan 8.370 nan 0.000 0.455 109 K N -0.542 119.878 120.400 0.033 0.000 2.360 109 K HA -0.058 4.262 4.320 0.000 0.000 0.201 109 K C 1.601 178.213 176.600 0.020 0.000 1.046 109 K CA 0.776 57.080 56.287 0.028 0.000 0.945 109 K CB 0.092 32.614 32.500 0.036 0.000 0.750 109 K HN 0.354 nan 8.250 nan 0.000 0.464 110 Q N -0.625 119.185 119.800 0.017 0.000 2.247 110 Q HA 0.103 4.443 4.340 0.000 0.000 0.204 110 Q C 0.332 176.327 176.000 -0.009 0.000 0.872 110 Q CA 0.333 56.136 55.803 -0.000 0.000 0.951 110 Q CB 1.292 30.024 28.738 -0.010 0.000 1.099 110 Q HN 0.453 nan 8.270 nan 0.000 0.501 111 G N 1.800 110.599 108.800 -0.003 0.000 2.160 111 G HA2 -0.256 3.705 3.960 0.000 0.000 0.244 111 G HA3 -0.256 3.705 3.960 0.000 0.000 0.244 111 G C -0.051 174.836 174.900 -0.022 0.000 1.022 111 G CA 0.060 45.158 45.100 -0.004 0.000 0.741 111 G HN 0.321 nan 8.290 nan 0.000 0.508 112 I N -0.297 120.252 120.570 -0.036 0.000 2.545 112 I HA 0.508 4.678 4.170 0.000 0.000 0.292 112 I C 0.095 176.149 176.117 -0.105 0.000 1.040 112 I CA -1.352 59.901 61.300 -0.077 0.000 1.068 112 I CB 2.391 40.333 38.000 -0.097 0.000 1.251 112 I HN -0.116 nan 8.210 nan 0.000 0.424 113 V N 6.023 125.836 119.914 -0.167 0.000 2.398 113 V HA 0.256 4.376 4.120 0.000 0.000 0.286 113 V C -0.198 175.742 176.094 -0.257 0.000 1.026 113 V CA -0.733 61.418 62.300 -0.248 0.000 0.868 113 V CB 1.664 33.189 31.823 -0.496 0.000 0.982 113 V HN 0.388 nan 8.190 nan 0.000 0.443 114 L N 6.956 128.057 121.223 -0.204 0.000 2.385 114 L HA 0.294 4.634 4.340 0.000 0.000 0.281 114 L C 0.678 177.475 176.870 -0.122 0.000 1.106 114 L CA 0.715 55.443 54.840 -0.187 0.000 0.856 114 L CB 0.850 42.874 42.059 -0.058 0.000 1.186 114 L HN 0.472 nan 8.230 nan 0.000 0.453 115 V N 6.208 126.040 119.914 -0.136 0.000 2.341 115 V HA 0.085 4.205 4.120 0.000 0.000 0.240 115 V C 0.091 176.264 176.094 0.132 0.000 1.035 115 V CA 1.225 63.510 62.300 -0.026 0.000 1.033 115 V CB -0.600 31.203 31.823 -0.034 0.000 0.678 115 V HN 0.858 nan 8.190 nan 0.000 0.464 116 Y N -1.644 118.650 120.300 -0.011 0.000 2.656 116 Y HA 0.784 5.334 4.550 0.000 0.000 0.334 116 Y C -0.453 175.562 175.900 0.192 0.000 1.179 116 Y CA -0.804 57.357 58.100 0.101 0.000 1.050 116 Y CB 1.062 39.519 38.460 -0.004 0.000 1.308 116 Y HN 0.068 nan 8.280 nan 0.000 0.456 117 G N 0.505 109.566 108.800 0.435 0.000 2.473 117 G HA2 0.660 4.620 3.960 0.000 0.000 0.321 117 G HA3 0.660 4.620 3.960 0.000 0.000 0.321 117 G C -1.592 173.363 174.900 0.091 0.000 1.200 117 G CA -1.126 44.027 45.100 0.088 0.000 0.963 117 G HN 0.733 nan 8.290 nan 0.000 0.483 118 S N 0.755 116.335 115.700 -0.200 0.000 2.537 118 S HA 0.681 5.151 4.470 0.000 0.000 0.270 118 S C -3.009 171.262 174.600 -0.548 0.000 1.142 118 S CA -0.674 57.330 58.200 -0.326 0.000 0.870 118 S CB 3.142 66.274 63.200 -0.114 0.000 1.112 118 S HN 0.606 nan 8.310 nan 0.000 0.466 119 P HA 0.392 nan 4.420 nan 0.000 0.290 119 P C -1.094 176.049 177.300 -0.261 0.000 1.275 119 P CA -0.621 62.139 63.100 -0.565 0.000 0.841 119 P CB 0.591 31.734 31.700 -0.927 0.000 1.042 120 W N 2.891 124.101 121.300 -0.150 0.000 2.093 120 W HA 0.238 4.898 4.660 0.000 0.000 0.352 120 W C -1.695 174.878 176.519 0.090 0.000 1.294 120 W CA -1.126 56.197 57.345 -0.037 0.000 1.290 120 W CB -0.984 28.416 29.460 -0.099 0.000 1.149 120 W HN 0.348 nan 8.180 nan 0.000 0.606 121 P HA 0.138 nan 4.420 nan 0.000 0.274 121 P C -2.428 174.915 177.300 0.071 0.000 1.256 121 P CA -1.052 62.247 63.100 0.333 0.000 0.795 121 P CB -0.174 31.737 31.700 0.351 0.000 1.038 122 P HA 0.035 nan 4.420 nan 0.000 0.268 122 P C -0.555 176.660 177.300 -0.140 0.000 1.208 122 P CA 0.340 63.312 63.100 -0.213 0.000 0.777 122 P CB 0.134 31.694 31.700 -0.234 0.000 0.875 123 Q N 1.406 121.014 119.800 -0.321 0.000 2.296 123 Q HA 0.456 4.796 4.340 0.000 0.000 0.257 123 Q C 0.618 176.538 176.000 -0.133 0.000 0.942 123 Q CA 0.010 55.645 55.803 -0.281 0.000 0.939 123 Q CB 1.331 29.645 28.738 -0.707 0.000 1.198 123 Q HN 0.540 nan 8.270 nan 0.000 0.429 124 G N 1.740 110.571 108.800 0.051 0.000 2.613 124 G HA2 0.731 4.691 3.960 0.000 0.000 0.303 124 G HA3 0.731 4.691 3.960 0.000 0.000 0.303 124 G C -0.570 174.337 174.900 0.012 0.000 1.312 124 G CA -0.647 44.379 45.100 -0.124 0.000 1.036 124 G HN 0.526 nan 8.290 nan 0.000 0.513 125 I N -0.137 120.370 120.570 -0.106 0.000 2.433 125 I HA 0.326 4.496 4.170 0.000 0.000 0.292 125 I C -1.258 174.955 176.117 0.160 0.000 1.001 125 I CA -0.584 60.829 61.300 0.189 0.000 1.119 125 I CB 1.863 40.010 38.000 0.245 0.000 1.289 125 I HN 0.347 nan 8.210 nan 0.000 0.438 126 Y N 3.784 124.228 120.300 0.241 0.000 2.352 126 Y HA 0.601 5.151 4.550 0.000 0.000 0.339 126 Y C 0.516 176.569 175.900 0.254 0.000 0.992 126 Y CA -0.607 57.640 58.100 0.245 0.000 1.100 126 Y CB 2.213 40.778 38.460 0.174 0.000 1.192 126 Y HN 0.547 nan 8.280 nan 0.000 0.458 127 T N -1.776 113.043 114.554 0.443 0.000 2.841 127 T HA 0.435 4.785 4.350 0.000 0.000 0.296 127 T C -0.040 174.903 174.700 0.405 0.000 1.166 127 T CA -1.152 61.190 62.100 0.404 0.000 1.007 127 T CB 2.059 71.159 68.868 0.388 0.000 1.253 127 T HN 0.593 nan 8.240 nan 0.000 0.511 128 K N -0.258 120.353 120.400 0.351 0.000 2.361 128 K HA 0.311 4.631 4.320 0.000 0.000 0.194 128 K C 0.485 177.305 176.600 0.366 0.000 1.032 128 K CA 0.185 56.669 56.287 0.327 0.000 1.048 128 K CB 0.329 32.985 32.500 0.260 0.000 0.842 128 K HN 0.337 nan 8.250 nan 0.000 0.526 129 K N 0.684 121.244 120.400 0.267 0.000 2.482 129 K HA 0.357 4.677 4.320 0.000 0.000 0.257 129 K C -2.943 173.470 176.600 -0.311 0.000 0.969 129 K CA -2.358 53.962 56.287 0.055 0.000 0.842 129 K CB 1.976 34.506 32.500 0.051 0.000 1.359 129 K HN -0.318 nan 8.250 nan 0.000 0.441 130 P HA 0.042 nan 4.420 nan 0.000 0.266 130 P C -1.024 176.153 177.300 -0.206 0.000 1.195 130 P CA -0.205 62.567 63.100 -0.548 0.000 0.768 130 P CB 0.516 31.997 31.700 -0.365 0.000 0.838 131 V N 2.230 122.032 119.914 -0.186 0.000 2.638 131 V HA 0.567 4.687 4.120 0.000 0.000 0.306 131 V C 0.561 176.430 176.094 -0.376 0.000 1.052 131 V CA -0.218 61.918 62.300 -0.274 0.000 0.885 131 V CB 1.677 33.321 31.823 -0.298 0.000 0.999 131 V HN 0.636 nan 8.190 nan 0.000 0.424 132 A N 3.169 125.852 122.820 -0.230 0.000 2.427 132 A HA 0.924 5.244 4.320 0.000 0.000 0.225 132 A C 0.524 178.017 177.584 -0.151 0.000 1.257 132 A CA 0.664 52.590 52.037 -0.185 0.000 0.985 132 A CB 0.520 19.458 19.000 -0.104 0.000 1.136 132 A HN 1.418 nan 8.150 nan 0.000 0.538 133 A N -1.254 121.482 122.820 -0.140 0.000 2.601 133 A HA 0.586 4.906 4.320 0.000 0.000 0.291 133 A C 0.411 177.935 177.584 -0.100 0.000 1.075 133 A CA -0.425 51.547 52.037 -0.108 0.000 0.671 133 A CB -0.326 18.626 19.000 -0.079 0.000 1.277 133 A HN 0.203 nan 8.150 nan 0.000 0.417 134 L N 0.658 121.828 121.223 -0.088 0.000 2.129 134 L HA -0.262 4.078 4.340 0.000 0.000 0.212 134 L C 2.927 179.757 176.870 -0.067 0.000 1.087 134 L CA 1.916 56.706 54.840 -0.085 0.000 0.757 134 L CB -0.558 41.450 42.059 -0.085 0.000 0.896 134 L HN 0.952 nan 8.230 nan 0.000 0.434 135 A N -0.146 122.639 122.820 -0.057 0.000 1.986 135 A HA -0.268 4.052 4.320 0.000 0.000 0.220 135 A C 1.871 179.435 177.584 -0.034 0.000 1.171 135 A CA 2.122 54.134 52.037 -0.042 0.000 0.640 135 A CB -0.511 18.466 19.000 -0.038 0.000 0.811 135 A HN 0.404 nan 8.150 nan 0.000 0.451 136 D N -0.471 119.904 120.400 -0.042 0.000 2.263 136 D HA -0.052 4.588 4.640 0.000 0.000 0.208 136 D C 1.385 177.686 176.300 0.002 0.000 0.971 136 D CA 0.892 54.875 54.000 -0.028 0.000 0.867 136 D CB -0.090 40.677 40.800 -0.055 0.000 0.929 136 D HN 0.496 nan 8.370 nan 0.000 0.492 137 L N -0.075 121.146 121.223 -0.004 0.000 2.667 137 L HA 0.113 4.453 4.340 0.000 0.000 0.232 137 L C 0.670 177.546 176.870 0.010 0.000 1.138 137 L CA -0.392 54.465 54.840 0.029 0.000 0.921 137 L CB 0.279 42.346 42.059 0.014 0.000 1.180 137 L HN -0.258 nan 8.230 nan 0.000 0.487 138 K N 1.188 121.584 120.400 -0.007 0.000 2.436 138 K HA 0.248 4.569 4.320 0.000 0.000 0.282 138 K C 1.209 177.813 176.600 0.006 0.000 1.044 138 K CA 1.001 57.281 56.287 -0.012 0.000 1.028 138 K CB 0.287 32.778 32.500 -0.016 0.000 0.919 138 K HN 0.196 nan 8.250 nan 0.000 0.474 139 G N 2.712 111.516 108.800 0.006 0.000 2.189 139 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 139 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 139 G C 0.227 175.149 174.900 0.037 0.000 0.975 139 G CA 0.668 45.778 45.100 0.016 0.000 0.644 139 G HN 0.705 nan 8.290 nan 0.000 0.537 140 T N 1.442 116.032 114.554 0.061 0.000 2.888 140 T HA 0.359 4.709 4.350 0.000 0.000 0.301 140 T C 0.960 175.731 174.700 0.118 0.000 1.001 140 T CA -0.087 62.074 62.100 0.102 0.000 1.147 140 T CB 0.477 69.444 68.868 0.164 0.000 0.931 140 T HN 0.397 nan 8.240 nan 0.000 0.541 141 R N 2.569 123.113 120.500 0.074 0.000 2.357 141 R HA 0.229 4.569 4.340 0.000 0.000 0.330 141 R C -0.625 175.709 176.300 0.057 0.000 1.102 141 R CA -0.040 56.083 56.100 0.039 0.000 0.974 141 R CB -0.117 30.163 30.300 -0.032 0.000 1.002 141 R HN 0.504 nan 8.270 nan 0.000 0.463 142 F N 2.673 122.594 119.950 -0.048 0.000 2.449 142 F HA 0.291 4.818 4.527 0.000 0.000 0.342 142 F C 0.455 176.229 175.800 -0.044 0.000 1.127 142 F CA -1.177 56.807 58.000 -0.027 0.000 0.975 142 F CB 1.012 40.012 39.000 0.000 0.000 1.146 142 F HN 0.302 nan 8.300 nan 0.000 0.444 143 R N 4.521 124.875 120.500 -0.245 0.000 2.538 143 R HA 0.473 4.813 4.340 0.000 0.000 0.282 143 R C -0.992 175.360 176.300 0.087 0.000 1.009 143 R CA 0.202 56.238 56.100 -0.106 0.000 1.063 143 R CB 0.266 30.467 30.300 -0.166 0.000 0.945 143 R HN 0.764 nan 8.270 nan 0.000 0.414 144 A N 4.081 126.942 122.820 0.068 0.000 2.354 144 A HA 0.436 4.756 4.320 0.000 0.000 0.321 144 A C -0.991 176.606 177.584 0.021 0.000 1.125 144 A CA -0.779 51.261 52.037 0.006 0.000 0.799 144 A CB 0.913 19.915 19.000 0.004 0.000 1.293 144 A HN 0.904 nan 8.150 nan 0.000 0.452 145 Y N -0.640 119.683 120.300 0.038 0.000 2.728 145 Y HA 0.523 5.073 4.550 0.000 0.000 0.256 145 Y C 0.039 175.940 175.900 0.002 0.000 1.112 145 Y CA -0.445 57.654 58.100 -0.002 0.000 1.240 145 Y CB -0.409 38.027 38.460 -0.041 0.000 1.337 145 Y HN 0.911 nan 8.280 nan 0.000 0.559 146 S N -1.036 114.682 115.700 0.030 0.000 2.587 146 S HA 0.705 5.175 4.470 0.000 0.000 0.269 146 S C 0.701 175.291 174.600 -0.017 0.000 1.154 146 S CA -0.552 57.677 58.200 0.047 0.000 0.824 146 S CB 1.026 64.279 63.200 0.088 0.000 1.118 146 S HN 0.511 nan 8.310 nan 0.000 0.462 147 A N 1.615 124.438 122.820 0.006 0.000 1.892 147 A HA -0.033 4.288 4.320 0.000 0.000 0.218 147 A C 2.393 179.978 177.584 0.000 0.000 1.188 147 A CA 2.592 54.631 52.037 0.002 0.000 0.631 147 A CB -1.545 17.460 19.000 0.008 0.000 0.822 147 A HN 1.248 nan 8.150 nan 0.000 0.447 148 S N -0.668 115.019 115.700 -0.023 0.000 2.356 148 S HA -0.182 4.288 4.470 0.000 0.000 0.223 148 S C 2.233 176.770 174.600 -0.105 0.000 1.032 148 S CA 2.603 60.771 58.200 -0.054 0.000 1.005 148 S CB -0.778 62.333 63.200 -0.148 0.000 0.867 148 S HN 0.851 nan 8.310 nan 0.000 0.449 149 T N -1.177 113.262 114.554 -0.191 0.000 2.915 149 T HA 0.034 4.384 4.350 0.000 0.000 0.269 149 T C 2.016 176.655 174.700 -0.102 0.000 1.071 149 T CA 1.516 63.492 62.100 -0.208 0.000 1.132 149 T CB -0.664 67.920 68.868 -0.473 0.000 0.878 149 T HN 0.270 nan 8.240 nan 0.000 0.479 150 S N 0.158 115.823 115.700 -0.058 0.000 2.348 150 S HA -0.063 4.407 4.470 0.000 0.000 0.221 150 S C 1.149 175.771 174.600 0.035 0.000 1.033 150 S CA 0.523 58.722 58.200 -0.002 0.000 1.010 150 S CB -0.672 62.535 63.200 0.011 0.000 0.891 150 S HN 0.784 nan 8.310 nan 0.000 0.442 154 A N 0.733 123.485 122.820 -0.113 0.000 1.877 154 A HA 0.284 4.604 4.320 0.000 0.000 0.216 154 A C 1.297 178.819 177.584 -0.103 0.000 1.186 154 A CA 1.213 53.207 52.037 -0.072 0.000 0.620 154 A CB -0.736 18.262 19.000 -0.004 0.000 0.822 154 A HN 0.567 nan 8.150 nan 0.000 0.443 158 A N -0.102 122.658 122.820 -0.100 0.000 2.242 158 A HA 0.797 5.117 4.320 0.000 0.000 0.304 158 A C -0.169 177.406 177.584 -0.014 0.000 1.100 158 A CA -0.442 51.563 52.037 -0.053 0.000 0.860 158 A CB 1.273 20.200 19.000 -0.122 0.000 1.168 158 A HN 0.656 nan 8.150 nan 0.000 0.503 159 V N 2.736 122.673 119.914 0.037 0.000 2.294 159 V HA 0.299 4.419 4.120 0.000 0.000 0.272 159 V C -2.272 173.857 176.094 0.060 0.000 1.027 159 V CA -1.426 60.893 62.300 0.032 0.000 0.823 159 V CB 0.747 32.584 31.823 0.024 0.000 1.030 159 V HN 0.725 nan 8.190 nan 0.000 0.457 160 P HA 0.252 nan 4.420 nan 0.000 0.271 160 P C -0.354 176.969 177.300 0.039 0.000 1.216 160 P CA 0.122 63.261 63.100 0.066 0.000 0.771 160 P CB 0.524 32.246 31.700 0.036 0.000 0.864 161 T N 1.529 116.105 114.554 0.036 0.000 2.965 161 T HA 0.243 4.593 4.350 0.000 0.000 0.306 161 T C -0.298 174.398 174.700 -0.008 0.000 0.991 161 T CA -0.440 61.658 62.100 -0.004 0.000 1.001 161 T CB 0.408 69.253 68.868 -0.037 0.000 0.984 161 T HN 0.145 nan 8.240 nan 0.000 0.446 162 T N 3.431 117.983 114.554 -0.004 0.000 2.799 162 T HA 0.416 4.767 4.350 0.000 0.000 0.296 162 T C 0.023 174.719 174.700 -0.007 0.000 0.947 162 T CA -0.172 61.932 62.100 0.007 0.000 1.141 162 T CB 0.151 69.025 68.868 0.011 0.000 0.891 162 T HN 0.396 nan 8.240 nan 0.000 0.533 163 V N 4.878 124.794 119.914 0.004 0.000 2.623 163 V HA 0.301 4.421 4.120 0.000 0.000 0.304 163 V C -0.243 175.856 176.094 0.008 0.000 1.054 163 V CA -1.138 61.150 62.300 -0.019 0.000 0.882 163 V CB 2.019 33.800 31.823 -0.069 0.000 1.002 163 V HN 0.681 nan 8.190 nan 0.000 0.424 164 Q N 1.566 121.363 119.800 -0.004 0.000 2.382 164 Q HA 0.312 4.652 4.340 0.000 0.000 0.229 164 Q C 1.445 177.426 176.000 -0.031 0.000 1.006 164 Q CA 0.019 55.820 55.803 -0.004 0.000 0.916 164 Q CB 1.058 29.794 28.738 -0.003 0.000 1.235 164 Q HN 0.881 nan 8.270 nan 0.000 0.512 165 T N 1.045 115.567 114.554 -0.053 0.000 2.665 165 T HA -0.124 4.226 4.350 0.000 0.000 0.268 165 T C -1.040 173.629 174.700 -0.051 0.000 1.035 165 T CA 1.569 63.625 62.100 -0.074 0.000 1.151 165 T CB -1.187 67.621 68.868 -0.099 0.000 0.862 165 T HN 0.489 nan 8.240 nan 0.000 0.438 166 P HA 0.016 nan 4.420 nan 0.000 0.225 166 P C 0.961 178.233 177.300 -0.046 0.000 1.148 166 P CA 0.959 64.039 63.100 -0.033 0.000 0.779 166 P CB -0.066 31.622 31.700 -0.021 0.000 0.780 167 E N -1.704 118.464 120.200 -0.052 0.000 2.474 167 E HA 0.017 4.367 4.350 0.000 0.000 0.195 167 E C 1.683 178.226 176.600 -0.094 0.000 1.039 167 E CA -0.004 56.357 56.400 -0.065 0.000 0.881 167 E CB -0.696 28.970 29.700 -0.056 0.000 0.970 167 E HN -0.030 nan 8.360 nan 0.000 0.486 168 V N 1.532 121.389 119.914 -0.095 0.000 2.255 168 V HA -0.204 3.916 4.120 0.000 0.000 0.247 168 V C -0.863 175.097 176.094 -0.222 0.000 1.051 168 V CA 2.080 64.315 62.300 -0.108 0.000 1.018 168 V CB -1.168 30.627 31.823 -0.047 0.000 0.641 168 V HN 0.254 nan 8.190 nan 0.000 0.445 169 P HA -0.167 nan 4.420 nan 0.000 0.215 169 P C 1.848 178.991 177.300 -0.263 0.000 1.157 169 P CA 1.283 64.081 63.100 -0.503 0.000 0.868 169 P CB -0.111 31.443 31.700 -0.243 0.000 0.788 170 Q N -0.595 119.112 119.800 -0.155 0.000 2.077 170 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 170 Q C 2.231 178.166 176.000 -0.108 0.000 0.989 170 Q CA 2.188 57.929 55.803 -0.103 0.000 0.853 170 Q CB -1.106 27.584 28.738 -0.081 0.000 0.907 170 Q HN 0.181 nan 8.270 nan 0.000 0.418 171 A N -0.093 122.642 122.820 -0.142 0.000 1.902 171 A HA -0.165 4.155 4.320 0.000 0.000 0.217 171 A C 1.945 179.383 177.584 -0.244 0.000 1.181 171 A CA 1.234 53.157 52.037 -0.189 0.000 0.623 171 A CB -0.893 17.968 19.000 -0.231 0.000 0.818 171 A HN 0.310 nan 8.150 nan 0.000 0.443 172 F N -0.180 119.613 119.950 -0.262 0.000 2.171 172 F HA -0.134 4.393 4.527 0.000 0.000 0.300 172 F C 2.963 178.685 175.800 -0.130 0.000 1.090 172 F CA 1.616 59.486 58.000 -0.216 0.000 1.293 172 F CB -0.214 38.568 39.000 -0.363 0.000 1.013 172 F HN 0.246 nan 8.300 nan 0.000 0.486 173 S N -0.776 114.944 115.700 0.035 0.000 2.383 173 S HA -0.156 4.314 4.470 0.000 0.000 0.227 173 S C 2.021 176.626 174.600 0.009 0.000 1.026 173 S CA 1.757 59.972 58.200 0.025 0.000 0.981 173 S CB -0.519 62.675 63.200 -0.010 0.000 0.818 173 S HN 0.484 nan 8.310 nan 0.000 0.472 174 T N -2.438 112.101 114.554 -0.024 0.000 3.086 174 T HA 0.428 4.778 4.350 0.000 0.000 0.250 174 T C 1.320 175.999 174.700 -0.034 0.000 1.074 174 T CA 0.772 62.856 62.100 -0.027 0.000 0.988 174 T CB 0.165 69.009 68.868 -0.040 0.000 0.988 174 T HN 0.693 nan 8.240 nan 0.000 0.530 175 G N 0.674 109.449 108.800 -0.042 0.000 2.143 175 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 175 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 175 G C 0.797 175.638 174.900 -0.099 0.000 0.991 175 G CA 0.199 45.268 45.100 -0.052 0.000 0.689 175 G HN 0.510 nan 8.290 nan 0.000 0.522 176 V N 0.402 120.233 119.914 -0.137 0.000 2.515 176 V HA 0.129 4.249 4.120 0.000 0.000 0.250 176 V C 1.566 177.534 176.094 -0.211 0.000 1.058 176 V CA 2.186 64.398 62.300 -0.146 0.000 1.064 176 V CB -0.386 31.355 31.823 -0.137 0.000 0.675 176 V HN 0.796 nan 8.190 nan 0.000 0.461 177 I N -4.420 115.927 120.570 -0.372 0.000 2.828 177 I HA 0.564 4.734 4.170 0.000 0.000 0.302 177 I C -0.303 175.445 176.117 -0.615 0.000 1.101 177 I CA -0.646 60.348 61.300 -0.510 0.000 1.031 177 I CB 2.306 39.893 38.000 -0.689 0.000 1.231 177 I HN -0.227 nan 8.210 nan 0.000 0.427 178 D N 2.689 122.876 120.400 -0.356 0.000 2.498 178 D HA 0.449 5.089 4.640 0.000 0.000 0.223 178 D C 0.287 176.713 176.300 0.210 0.000 1.125 178 D CA 0.352 54.334 54.000 -0.029 0.000 0.835 178 D CB 1.885 42.720 40.800 0.059 0.000 1.086 178 D HN 0.726 nan 8.370 nan 0.000 0.510 182 T N 1.301 116.049 114.554 0.323 0.000 2.686 182 T HA 0.515 4.866 4.350 0.000 0.000 0.308 182 T C -0.959 173.892 174.700 0.253 0.000 1.667 182 T CA 0.139 62.337 62.100 0.164 0.000 0.987 182 T CB 1.208 70.064 68.868 -0.019 0.000 1.652 182 T HN 1.032 nan 8.240 nan 0.000 0.496 183 S N 1.866 117.615 115.700 0.081 0.000 2.614 183 S HA 0.413 4.883 4.470 0.000 0.000 0.265 183 S C -1.604 173.165 174.600 0.281 0.000 1.303 183 S CA -0.666 57.647 58.200 0.189 0.000 1.000 183 S CB 0.735 64.067 63.200 0.219 0.000 0.935 183 S HN 0.654 nan 8.310 nan 0.000 0.551 184 P HA -0.013 nan 4.420 nan 0.000 0.226 184 P C 1.291 178.680 177.300 0.149 0.000 1.153 184 P CA 1.297 64.434 63.100 0.062 0.000 0.777 184 P CB -0.306 31.340 31.700 -0.090 0.000 0.794 185 A N 0.238 123.206 122.820 0.245 0.000 1.873 185 A HA -0.122 4.198 4.320 0.000 0.000 0.215 185 A C 2.358 180.076 177.584 0.224 0.000 1.186 185 A CA 2.241 54.454 52.037 0.294 0.000 0.616 185 A CB -1.853 17.425 19.000 0.464 0.000 0.823 185 A HN 0.157 nan 8.150 nan 0.000 0.442 186 T N -0.208 114.464 114.554 0.196 0.000 2.788 186 T HA -0.025 4.325 4.350 0.000 0.000 0.268 186 T C 1.952 176.613 174.700 -0.064 0.000 1.044 186 T CA 1.365 63.487 62.100 0.037 0.000 1.139 186 T CB -0.601 68.187 68.868 -0.133 0.000 0.867 186 T HN 0.596 nan 8.240 nan 0.000 0.454 187 G N 1.055 109.829 108.800 -0.044 0.000 2.476 187 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 187 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 187 G C 1.668 176.494 174.900 -0.123 0.000 1.164 187 G CA 1.099 46.135 45.100 -0.106 0.000 0.768 187 G HN 0.449 nan 8.290 nan 0.000 0.560 188 V N 1.238 121.170 119.914 0.031 0.000 2.323 188 V HA -0.104 4.016 4.120 0.000 0.000 0.244 188 V C 2.568 178.640 176.094 -0.037 0.000 1.041 188 V CA 1.938 64.286 62.300 0.081 0.000 1.025 188 V CB -0.513 31.431 31.823 0.201 0.000 0.656 188 V HN 0.250 nan 8.190 nan 0.000 0.451 189 D N 1.215 121.618 120.400 0.006 0.000 2.157 189 D HA -0.178 4.462 4.640 0.000 0.000 0.191 189 D C 2.160 178.411 176.300 -0.082 0.000 1.004 189 D CA 2.231 56.227 54.000 -0.007 0.000 0.854 189 D CB -0.313 40.507 40.800 0.033 0.000 0.936 189 D HN 0.635 nan 8.370 nan 0.000 0.446 190 S N -0.990 114.623 115.700 -0.145 0.000 2.557 190 S HA 0.100 4.570 4.470 0.000 0.000 0.223 190 S C 0.319 174.710 174.600 -0.349 0.000 0.969 190 S CA -0.293 57.818 58.200 -0.149 0.000 0.927 190 S CB 0.076 63.254 63.200 -0.037 0.000 0.806 190 S HN 0.207 nan 8.310 nan 0.000 0.489 191 Q N 0.221 119.618 119.800 -0.672 0.000 2.443 191 Q HA -0.231 4.109 4.340 0.000 0.000 0.337 191 Q C 1.091 176.145 176.000 -1.576 0.000 1.401 191 Q CA 0.354 55.233 55.803 -1.541 0.000 0.943 191 Q CB -1.886 26.241 28.738 -1.018 0.000 1.177 191 Q HN 0.784 nan 8.270 nan 0.000 0.394 192 A N -0.079 121.979 122.820 -1.269 0.000 2.067 192 A HA -0.119 4.201 4.320 0.000 0.000 0.219 192 A C 1.356 178.268 177.584 -1.120 0.000 1.158 192 A CA 1.169 52.329 52.037 -1.463 0.000 0.661 192 A CB -0.736 17.677 19.000 -0.980 0.000 0.801 192 A HN 0.843 nan 8.150 nan 0.000 0.452 193 W N 0.096 121.128 121.300 -0.446 0.000 2.424 193 W HA -0.111 4.549 4.660 0.000 0.000 0.264 193 W C 0.494 176.839 176.519 -0.290 0.000 1.229 193 W CA 0.811 57.972 57.345 -0.307 0.000 1.208 193 W CB -0.608 28.736 29.460 -0.194 0.000 1.127 193 W HN 0.206 nan 8.180 nan 0.000 0.588 194 D N -0.299 119.834 120.400 -0.444 0.000 2.317 194 D HA -0.110 4.530 4.640 0.000 0.000 0.211 194 D C 1.302 177.547 176.300 -0.091 0.000 0.966 194 D CA 1.364 55.263 54.000 -0.170 0.000 0.876 194 D CB -0.300 40.417 40.800 -0.138 0.000 0.927 194 D HN 0.611 nan 8.370 nan 0.000 0.519 195 Y N -1.874 118.292 120.300 -0.224 0.000 2.476 195 Y HA 0.300 4.850 4.550 0.000 0.000 0.261 195 Y C 0.204 175.899 175.900 -0.343 0.000 1.077 195 Y CA -0.690 57.245 58.100 -0.275 0.000 1.240 195 Y CB 0.066 38.314 38.460 -0.354 0.000 1.317 195 Y HN -0.210 nan 8.280 nan 0.000 0.540 196 V N -1.201 118.497 119.914 -0.359 0.000 3.126 196 V HA 0.694 4.815 4.120 0.000 0.000 0.314 196 V C -0.160 175.897 176.094 -0.061 0.000 1.138 196 V CA -0.952 61.264 62.300 -0.140 0.000 1.034 196 V CB 2.380 34.144 31.823 -0.098 0.000 1.075 196 V HN -0.087 nan 8.190 nan 0.000 0.442 197 K N -0.541 119.867 120.400 0.014 0.000 2.424 197 K HA 0.438 4.758 4.320 0.000 0.000 0.198 197 K C -0.661 175.699 176.600 -0.401 0.000 1.190 197 K CA 0.480 56.655 56.287 -0.186 0.000 0.935 197 K CB 0.388 32.733 32.500 -0.258 0.000 1.087 197 K HN 0.731 nan 8.250 nan 0.000 0.524 198 Y N -0.411 119.905 120.300 0.027 0.000 2.364 198 Y HA 0.399 4.949 4.550 0.000 0.000 0.340 198 Y C -0.924 174.873 175.900 -0.172 0.000 0.975 198 Y CA -1.336 56.694 58.100 -0.116 0.000 1.089 198 Y CB 1.411 39.818 38.460 -0.089 0.000 1.192 198 Y HN -0.110 nan 8.280 nan 0.000 0.454 199 Y N 3.345 123.416 120.300 -0.382 0.000 2.350 199 Y HA 0.561 5.111 4.550 0.000 0.000 0.338 199 Y C -1.955 173.602 175.900 -0.572 0.000 0.961 199 Y CA -1.660 56.134 58.100 -0.510 0.000 1.100 199 Y CB 0.815 38.949 38.460 -0.545 0.000 1.179 199 Y HN 0.552 nan 8.280 nan 0.000 0.454 200 Y N 4.261 124.085 120.300 -0.794 0.000 2.328 200 Y HA 0.220 4.770 4.550 0.000 0.000 0.337 200 Y C 0.014 175.395 175.900 -0.866 0.000 0.966 200 Y CA -1.134 56.634 58.100 -0.554 0.000 1.136 200 Y CB 1.151 39.463 38.460 -0.246 0.000 1.170 200 Y HN 0.585 nan 8.280 nan 0.000 0.470 201 D N 3.058 123.204 120.400 -0.425 0.000 2.600 201 D HA 0.165 4.805 4.640 0.000 0.000 0.226 201 D C 1.011 177.266 176.300 -0.076 0.000 1.119 201 D CA 0.231 54.096 54.000 -0.226 0.000 1.051 201 D CB 0.265 41.082 40.800 0.028 0.000 1.106 201 D HN 0.716 nan 8.370 nan 0.000 0.491 202 A N 2.401 125.159 122.820 -0.105 0.000 1.969 202 A HA -0.132 4.188 4.320 0.000 0.000 0.218 202 A C 1.213 178.824 177.584 0.045 0.000 1.169 202 A CA 0.566 52.619 52.037 0.027 0.000 0.635 202 A CB -0.389 18.622 19.000 0.018 0.000 0.810 202 A HN 0.633 nan 8.150 nan 0.000 0.445 203 Q N -1.848 117.917 119.800 -0.058 0.000 2.423 203 Q HA -0.305 4.035 4.340 0.000 0.000 0.332 203 Q C 1.152 176.939 176.000 -0.354 0.000 1.355 203 Q CA 0.059 55.777 55.803 -0.142 0.000 0.947 203 Q CB -1.767 26.944 28.738 -0.045 0.000 1.189 203 Q HN 0.791 nan 8.270 nan 0.000 0.418 204 A N 0.286 122.826 122.820 -0.466 0.000 1.908 204 A HA 0.102 4.422 4.320 0.000 0.000 0.218 204 A C 0.671 177.967 177.584 -0.480 0.000 1.181 204 A CA 1.938 53.531 52.037 -0.740 0.000 0.627 204 A CB -0.126 18.681 19.000 -0.322 0.000 0.818 204 A HN 0.670 nan 8.150 nan 0.000 0.445 205 F N -4.386 115.360 119.950 -0.339 0.000 2.817 205 F HA 0.590 5.118 4.527 0.000 0.000 0.317 205 F C -1.158 174.552 175.800 -0.150 0.000 1.168 205 F CA -1.712 56.146 58.000 -0.238 0.000 0.911 205 F CB 1.023 39.906 39.000 -0.194 0.000 1.337 205 F HN 0.037 nan 8.300 nan 0.000 0.464 206 I N 1.797 122.421 120.570 0.090 0.000 2.495 206 I HA 0.616 4.786 4.170 0.000 0.000 0.277 206 I C -3.067 173.160 176.117 0.183 0.000 1.045 206 I CA -2.728 58.576 61.300 0.008 0.000 1.135 206 I CB 1.618 39.517 38.000 -0.169 0.000 1.241 206 I HN 0.355 nan 8.210 nan 0.000 0.469 207 P HA 0.260 nan 4.420 nan 0.000 0.284 207 P C -1.149 176.277 177.300 0.210 0.000 1.253 207 P CA -0.162 63.115 63.100 0.295 0.000 0.800 207 P CB 1.023 32.955 31.700 0.385 0.000 0.961 208 Q N 0.654 120.507 119.800 0.088 0.000 2.221 208 Q HA 0.432 4.772 4.340 0.000 0.000 0.242 208 Q C 0.211 176.180 176.000 -0.052 0.000 0.940 208 Q CA -0.311 55.438 55.803 -0.089 0.000 0.896 208 Q CB 1.406 29.978 28.738 -0.276 0.000 1.226 208 Q HN 0.496 nan 8.270 nan 0.000 0.463 209 S N 1.828 117.433 115.700 -0.157 0.000 2.532 209 S HA 0.840 5.310 4.470 0.000 0.000 0.301 209 S C -0.827 173.708 174.600 -0.109 0.000 1.083 209 S CA -0.713 57.420 58.200 -0.111 0.000 1.025 209 S CB 0.616 63.712 63.200 -0.174 0.000 1.056 209 S HN 0.510 nan 8.310 nan 0.000 0.494 210 F N 0.795 120.677 119.950 -0.114 0.000 2.650 210 F HA 0.874 5.401 4.527 0.000 0.000 0.320 210 F C -1.550 174.071 175.800 -0.297 0.000 1.091 210 F CA -1.476 56.406 58.000 -0.197 0.000 0.962 210 F CB 1.381 40.394 39.000 0.020 0.000 1.363 210 F HN 0.318 nan 8.300 nan 0.000 0.482 211 V N 3.331 123.034 119.914 -0.353 0.000 2.384 211 V HA 0.450 4.570 4.120 0.000 0.000 0.287 211 V C -0.137 175.702 176.094 -0.425 0.000 1.020 211 V CA -0.642 61.366 62.300 -0.487 0.000 0.850 211 V CB 1.459 32.734 31.823 -0.914 0.000 0.987 211 V HN 0.665 nan 8.190 nan 0.000 0.436 212 I N 2.431 122.789 120.570 -0.353 0.000 2.608 212 I HA 1.022 5.192 4.170 0.000 0.000 0.295 212 I C -0.200 175.801 176.117 -0.193 0.000 1.049 212 I CA -0.815 60.263 61.300 -0.371 0.000 1.063 212 I CB 2.215 39.893 38.000 -0.536 0.000 1.248 212 I HN 0.542 nan 8.210 nan 0.000 0.424 213 A N 4.092 126.820 122.820 -0.154 0.000 2.356 213 A HA 0.454 4.774 4.320 0.000 0.000 0.323 213 A C -0.529 177.011 177.584 -0.074 0.000 1.119 213 A CA -0.825 51.176 52.037 -0.061 0.000 0.790 213 A CB 1.229 20.290 19.000 0.100 0.000 1.273 213 A HN 0.870 nan 8.150 nan 0.000 0.452 214 N N 1.391 120.045 118.700 -0.078 0.000 2.452 214 N HA -0.044 4.696 4.740 0.000 0.000 0.266 214 N C 0.836 176.372 175.510 0.044 0.000 1.209 214 N CA 0.260 53.275 53.050 -0.058 0.000 0.929 214 N CB 0.843 39.258 38.487 -0.120 0.000 1.063 214 N HN 0.778 nan 8.380 nan 0.000 0.472 215 K N 4.048 124.472 120.400 0.041 0.000 2.032 215 K HA -0.205 4.115 4.320 0.000 0.000 0.209 215 K C 1.955 178.660 176.600 0.174 0.000 1.048 215 K CA 1.175 57.528 56.287 0.110 0.000 0.927 215 K CB 0.015 32.549 32.500 0.057 0.000 0.712 215 K HN 0.557 nan 8.250 nan 0.000 0.441 216 R N 0.227 120.790 120.500 0.104 0.000 2.083 216 R HA -0.147 4.193 4.340 0.000 0.000 0.237 216 R C 2.105 178.485 176.300 0.134 0.000 1.137 216 R CA 1.625 57.784 56.100 0.099 0.000 0.951 216 R CB -0.394 29.937 30.300 0.052 0.000 0.851 216 R HN 0.278 nan 8.270 nan 0.000 0.434 217 A N 0.254 123.148 122.820 0.123 0.000 1.877 217 A HA -0.189 4.131 4.320 0.000 0.000 0.216 217 A C 2.070 179.905 177.584 0.417 0.000 1.186 217 A CA 1.433 53.582 52.037 0.187 0.000 0.620 217 A CB -0.896 18.038 19.000 -0.111 0.000 0.822 217 A HN 0.541 nan 8.150 nan 0.000 0.443 218 F N 0.685 120.792 119.950 0.262 0.000 2.095 218 F HA -0.216 4.311 4.527 0.000 0.000 0.298 218 F C 2.493 178.400 175.800 0.178 0.000 1.104 218 F CA 2.310 60.482 58.000 0.287 0.000 1.232 218 F CB -0.384 38.738 39.000 0.203 0.000 0.987 218 F HN 0.306 nan 8.300 nan 0.000 0.475 219 Q N -0.166 119.782 119.800 0.247 0.000 2.291 219 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 219 Q C 2.087 178.102 176.000 0.024 0.000 0.976 219 Q CA 1.346 57.212 55.803 0.106 0.000 0.875 219 Q CB -0.267 28.561 28.738 0.151 0.000 0.927 219 Q HN 0.544 nan 8.270 nan 0.000 0.450 220 R N 0.146 120.682 120.500 0.061 0.000 2.275 220 R HA 0.054 4.394 4.340 0.000 0.000 0.199 220 R C 0.228 176.521 176.300 -0.011 0.000 0.989 220 R CA 0.007 56.132 56.100 0.042 0.000 1.016 220 R CB -0.055 30.293 30.300 0.080 0.000 0.918 220 R HN 0.058 nan 8.270 nan 0.000 0.473 221 L N 2.481 123.656 121.223 -0.080 0.000 2.452 221 L HA 0.293 4.633 4.340 0.000 0.000 0.267 221 L C -1.908 174.870 176.870 -0.153 0.000 1.188 221 L CA -2.381 52.364 54.840 -0.159 0.000 0.821 221 L CB 0.304 42.187 42.059 -0.293 0.000 1.102 221 L HN 0.002 nan 8.230 nan 0.000 0.470 222 P HA -0.052 nan 4.420 nan 0.000 0.265 222 P C 0.172 177.396 177.300 -0.127 0.000 1.187 222 P CA 0.109 63.146 63.100 -0.105 0.000 0.766 222 P CB 0.688 32.335 31.700 -0.089 0.000 0.820 223 A N 3.707 126.473 122.820 -0.090 0.000 1.896 223 A HA -0.315 4.005 4.320 0.000 0.000 0.220 223 A C 1.882 179.423 177.584 -0.072 0.000 1.206 223 A CA 2.307 54.299 52.037 -0.075 0.000 0.647 223 A CB -1.406 17.573 19.000 -0.035 0.000 0.828 223 A HN 0.612 nan 8.150 nan 0.000 0.455 224 E N -0.597 119.567 120.200 -0.060 0.000 2.160 224 E HA -0.092 4.259 4.350 0.000 0.000 0.195 224 E C 1.891 178.450 176.600 -0.067 0.000 0.991 224 E CA 1.219 57.590 56.400 -0.048 0.000 0.810 224 E CB -0.382 29.292 29.700 -0.042 0.000 0.742 224 E HN 0.422 nan 8.360 nan 0.000 0.466 225 V N 0.793 120.641 119.914 -0.109 0.000 2.379 225 V HA -0.192 3.928 4.120 0.000 0.000 0.245 225 V C 2.110 178.106 176.094 -0.163 0.000 1.044 225 V CA 1.613 63.827 62.300 -0.143 0.000 1.036 225 V CB -0.430 31.280 31.823 -0.187 0.000 0.664 225 V HN 0.190 nan 8.190 nan 0.000 0.453 226 R N 0.045 120.393 120.500 -0.253 0.000 2.096 226 R HA -0.280 4.060 4.340 0.000 0.000 0.240 226 R C 2.392 178.702 176.300 0.017 0.000 1.139 226 R CA 2.058 57.935 56.100 -0.371 0.000 0.952 226 R CB -0.429 29.529 30.300 -0.571 0.000 0.854 226 R HN 0.428 nan 8.270 nan 0.000 0.436 227 Q N 0.654 120.469 119.800 0.025 0.000 2.079 227 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 227 Q C 1.986 178.041 176.000 0.092 0.000 0.974 227 Q CA 1.855 57.711 55.803 0.089 0.000 0.840 227 Q CB -0.259 28.509 28.738 0.051 0.000 0.898 227 Q HN 0.346 nan 8.270 nan 0.000 0.430 228 A N -0.519 122.324 122.820 0.039 0.000 1.908 228 A HA -0.162 4.158 4.320 0.000 0.000 0.218 228 A C 2.265 179.903 177.584 0.088 0.000 1.181 228 A CA 1.765 53.822 52.037 0.032 0.000 0.627 228 A CB -0.910 18.073 19.000 -0.028 0.000 0.818 228 A HN 0.274 nan 8.150 nan 0.000 0.445 229 V N 0.131 120.128 119.914 0.139 0.000 2.295 229 V HA -0.260 3.860 4.120 0.000 0.000 0.246 229 V C 2.564 178.907 176.094 0.415 0.000 1.049 229 V CA 1.969 64.448 62.300 0.299 0.000 1.024 229 V CB -0.751 31.334 31.823 0.437 0.000 0.648 229 V HN 0.583 nan 8.190 nan 0.000 0.447 230 L N -0.249 121.190 121.223 0.360 0.000 2.083 230 L HA -0.183 4.157 4.340 0.000 0.000 0.209 230 L C 2.340 179.348 176.870 0.231 0.000 1.083 230 L CA 1.550 56.566 54.840 0.294 0.000 0.752 230 L CB -0.749 41.466 42.059 0.259 0.000 0.899 230 L HN 0.352 nan 8.230 nan 0.000 0.433 231 D N 0.228 120.739 120.400 0.184 0.000 2.123 231 D HA -0.105 4.535 4.640 0.000 0.000 0.200 231 D C 2.266 178.653 176.300 0.145 0.000 0.976 231 D CA 1.416 55.496 54.000 0.133 0.000 0.831 231 D CB -0.048 40.805 40.800 0.089 0.000 0.974 231 D HN 0.257 nan 8.370 nan 0.000 0.469 232 A N 0.756 123.686 122.820 0.183 0.000 1.933 232 A HA -0.031 4.289 4.320 0.000 0.000 0.218 232 A C 2.341 180.129 177.584 0.340 0.000 1.175 232 A CA 2.055 54.221 52.037 0.215 0.000 0.628 232 A CB -1.064 18.003 19.000 0.112 0.000 0.814 232 A HN 0.301 nan 8.150 nan 0.000 0.444 233 G N -0.423 108.624 108.800 0.411 0.000 2.421 233 G HA2 -0.009 3.951 3.960 0.000 0.000 0.216 233 G HA3 -0.009 3.951 3.960 0.000 0.000 0.216 233 G C 1.777 176.709 174.900 0.053 0.000 1.171 233 G CA 1.469 46.687 45.100 0.196 0.000 0.775 233 G HN 0.797 nan 8.290 nan 0.000 0.543 234 A N 0.790 123.687 122.820 0.127 0.000 1.883 234 A HA -0.079 4.241 4.320 0.000 0.000 0.217 234 A C 2.304 179.915 177.584 0.045 0.000 1.186 234 A CA 2.094 54.193 52.037 0.103 0.000 0.624 234 A CB -0.416 18.646 19.000 0.102 0.000 0.822 234 A HN 0.373 nan 8.150 nan 0.000 0.444 235 K N -0.636 119.780 120.400 0.027 0.000 2.097 235 K HA -0.063 4.257 4.320 0.000 0.000 0.206 235 K C 2.312 178.872 176.600 -0.066 0.000 1.049 235 K CA 1.046 57.334 56.287 0.002 0.000 0.933 235 K CB -0.304 32.207 32.500 0.019 0.000 0.717 235 K HN 0.464 nan 8.250 nan 0.000 0.442 236 A N 1.359 124.057 122.820 -0.204 0.000 1.933 236 A HA -0.227 4.093 4.320 0.000 0.000 0.218 236 A C 2.024 179.396 177.584 -0.353 0.000 1.175 236 A CA 1.709 53.458 52.037 -0.480 0.000 0.628 236 A CB -0.394 17.834 19.000 -1.287 0.000 0.814 236 A HN 0.408 nan 8.150 nan 0.000 0.444 237 E N -0.112 119.986 120.200 -0.171 0.000 2.072 237 E HA -0.154 4.196 4.350 0.000 0.000 0.191 237 E C 1.807 178.556 176.600 0.249 0.000 0.985 237 E CA 1.308 57.818 56.400 0.183 0.000 0.801 237 E CB -0.252 29.638 29.700 0.317 0.000 0.750 237 E HN 0.652 nan 8.360 nan 0.000 0.452 238 I N 0.595 121.243 120.570 0.130 0.000 2.179 238 I HA -0.273 3.897 4.170 0.000 0.000 0.242 238 I C 2.863 179.042 176.117 0.103 0.000 1.088 238 I CA 1.264 62.635 61.300 0.118 0.000 1.357 238 I CB -0.350 37.684 38.000 0.057 0.000 1.051 238 I HN 0.114 nan 8.210 nan 0.000 0.409 239 R N 1.103 121.625 120.500 0.037 0.000 2.091 239 R HA -0.161 4.180 4.340 0.000 0.000 0.238 239 R C 2.302 178.607 176.300 0.008 0.000 1.136 239 R CA 1.767 57.870 56.100 0.005 0.000 0.959 239 R CB -0.565 29.722 30.300 -0.022 0.000 0.856 239 R HN 0.449 nan 8.270 nan 0.000 0.437 240 G N -0.061 108.758 108.800 0.031 0.000 2.433 240 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 240 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 240 G C 0.920 175.768 174.900 -0.088 0.000 1.186 240 G CA 0.693 45.795 45.100 0.004 0.000 0.779 240 G HN 0.422 nan 8.290 nan 0.000 0.543 241 W N 1.067 122.326 121.300 -0.068 0.000 2.335 241 W HA -0.025 4.635 4.660 0.000 0.000 0.311 241 W C 3.146 179.536 176.519 -0.215 0.000 1.213 241 W CA 1.453 58.725 57.345 -0.122 0.000 1.274 241 W CB -0.344 29.077 29.460 -0.065 0.000 1.148 241 W HN 0.269 nan 8.180 nan 0.000 0.498 242 Q N -0.948 118.878 119.800 0.044 0.000 2.084 242 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 242 Q C 2.026 177.913 176.000 -0.187 0.000 0.978 242 Q CA 2.193 57.957 55.803 -0.066 0.000 0.844 242 Q CB -0.734 27.983 28.738 -0.035 0.000 0.898 242 Q HN 0.220 nan 8.270 nan 0.000 0.426 243 T N 0.867 115.289 114.554 -0.219 0.000 2.737 243 T HA -0.141 4.209 4.350 0.000 0.000 0.265 243 T C 1.938 176.294 174.700 -0.574 0.000 1.038 243 T CA 1.178 63.061 62.100 -0.362 0.000 1.144 243 T CB -0.344 68.311 68.868 -0.355 0.000 0.866 243 T HN 0.405 nan 8.240 nan 0.000 0.434 244 A N 1.999 124.458 122.820 -0.602 0.000 1.865 244 A HA -0.176 4.144 4.320 0.000 0.000 0.217 244 A C 2.378 179.618 177.584 -0.575 0.000 1.191 244 A CA 1.689 53.394 52.037 -0.555 0.000 0.623 244 A CB -0.587 18.217 19.000 -0.327 0.000 0.826 244 A HN 0.418 nan 8.150 nan 0.000 0.444 245 R N -0.701 119.309 120.500 -0.816 0.000 2.083 245 R HA -0.123 4.217 4.340 0.000 0.000 0.237 245 R C 2.421 178.549 176.300 -0.286 0.000 1.137 245 R CA 1.382 57.067 56.100 -0.691 0.000 0.951 245 R CB -0.493 29.507 30.300 -0.501 0.000 0.851 245 R HN 0.521 nan 8.270 nan 0.000 0.434 246 A N 0.674 123.342 122.820 -0.253 0.000 2.067 246 A HA -0.085 4.235 4.320 0.000 0.000 0.219 246 A C 1.641 179.140 177.584 -0.142 0.000 1.158 246 A CA 1.182 53.123 52.037 -0.161 0.000 0.661 246 A CB 0.074 18.985 19.000 -0.148 0.000 0.801 246 A HN 0.024 nan 8.150 nan 0.000 0.452 247 K N -1.161 119.120 120.400 -0.197 0.000 2.360 247 K HA 0.116 4.436 4.320 0.000 0.000 0.196 247 K C 1.688 178.251 176.600 -0.063 0.000 1.049 247 K CA 0.848 57.041 56.287 -0.157 0.000 1.049 247 K CB -0.525 31.813 32.500 -0.270 0.000 0.881 247 K HN 0.389 nan 8.250 nan 0.000 0.542 248 T N 1.649 116.199 114.554 -0.007 0.000 2.684 248 T HA -0.129 4.221 4.350 0.000 0.000 0.267 248 T C 1.803 176.545 174.700 0.069 0.000 1.036 248 T CA 1.279 63.440 62.100 0.103 0.000 1.148 248 T CB 0.080 69.106 68.868 0.262 0.000 0.863 248 T HN 0.050 nan 8.240 nan 0.000 0.436 249 R N 1.444 121.974 120.500 0.050 0.000 2.075 249 R HA -0.000 4.340 4.340 0.000 0.000 0.232 249 R C 2.415 178.717 176.300 0.004 0.000 1.126 249 R CA 1.145 57.264 56.100 0.032 0.000 0.963 249 R CB -0.733 29.584 30.300 0.028 0.000 0.858 249 R HN 0.662 nan 8.270 nan 0.000 0.435 250 E N 0.800 120.995 120.200 -0.009 0.000 2.118 250 E HA -0.164 4.186 4.350 0.000 0.000 0.195 250 E C 2.187 178.778 176.600 -0.015 0.000 0.992 250 E CA 0.986 57.374 56.400 -0.020 0.000 0.804 250 E CB -0.342 29.342 29.700 -0.027 0.000 0.741 250 E HN 0.274 nan 8.360 nan 0.000 0.458 251 L N 1.054 122.278 121.223 0.002 0.000 2.056 251 L HA -0.126 4.214 4.340 0.000 0.000 0.207 251 L C 2.632 179.486 176.870 -0.027 0.000 1.078 251 L CA 1.411 56.263 54.840 0.020 0.000 0.749 251 L CB -0.628 41.468 42.059 0.061 0.000 0.901 251 L HN 0.127 nan 8.230 nan 0.000 0.433 252 T N -1.077 113.446 114.554 -0.051 0.000 2.777 252 T HA -0.164 4.186 4.350 0.000 0.000 0.266 252 T C 1.445 176.089 174.700 -0.092 0.000 1.040 252 T CA 1.376 63.407 62.100 -0.115 0.000 1.141 252 T CB -0.254 68.590 68.868 -0.039 0.000 0.868 252 T HN 0.301 nan 8.240 nan 0.000 0.444 253 D N 1.101 121.465 120.400 -0.059 0.000 2.149 253 D HA -0.074 4.566 4.640 0.000 0.000 0.198 253 D C 2.274 178.509 176.300 -0.108 0.000 0.990 253 D CA 1.182 55.139 54.000 -0.070 0.000 0.839 253 D CB -0.566 40.202 40.800 -0.054 0.000 0.948 253 D HN 0.334 nan 8.370 nan 0.000 0.460 254 T N 1.453 115.948 114.554 -0.098 0.000 2.746 254 T HA -0.094 4.257 4.350 0.000 0.000 0.267 254 T C 2.255 176.805 174.700 -0.249 0.000 1.039 254 T CA 0.566 62.577 62.100 -0.150 0.000 1.142 254 T CB -0.272 68.569 68.868 -0.045 0.000 0.866 254 T HN 0.148 nan 8.240 nan 0.000 0.444 255 L N 0.780 121.936 121.223 -0.111 0.000 2.012 255 L HA -0.153 4.187 4.340 0.000 0.000 0.210 255 L C 3.086 179.853 176.870 -0.172 0.000 1.073 255 L CA 1.509 56.317 54.840 -0.053 0.000 0.748 255 L CB -0.775 41.228 42.059 -0.094 0.000 0.891 255 L HN 0.254 nan 8.230 nan 0.000 0.431 256 A N 0.011 122.734 122.820 -0.162 0.000 1.898 256 A HA -0.227 4.093 4.320 0.000 0.000 0.216 256 A C 2.433 179.897 177.584 -0.199 0.000 1.181 256 A CA 1.642 53.587 52.037 -0.152 0.000 0.620 256 A CB -0.578 18.360 19.000 -0.104 0.000 0.819 256 A HN 0.358 nan 8.150 nan 0.000 0.442 257 R N 0.045 120.404 120.500 -0.234 0.000 2.105 257 R HA -0.098 4.243 4.340 0.000 0.000 0.239 257 R C 0.838 176.923 176.300 -0.359 0.000 1.135 257 R CA 1.613 57.559 56.100 -0.256 0.000 0.967 257 R CB -0.248 29.908 30.300 -0.240 0.000 0.861 257 R HN 0.484 nan 8.270 nan 0.000 0.442 258 N N 0.271 118.632 118.700 -0.565 0.000 2.370 258 N HA 0.072 4.812 4.740 0.000 0.000 0.198 258 N C 0.142 175.368 175.510 -0.474 0.000 1.156 258 N CA 0.943 53.513 53.050 -0.800 0.000 0.839 258 N CB 1.032 38.328 38.487 -1.985 0.000 0.989 258 N HN 0.452 nan 8.380 nan 0.000 0.468 262 V N 5.046 124.916 119.914 -0.073 0.000 2.370 262 V HA 0.612 4.732 4.120 0.000 0.000 0.283 262 V C 0.014 176.085 176.094 -0.038 0.000 1.023 262 V CA -0.251 62.041 62.300 -0.013 0.000 0.857 262 V CB 1.457 33.305 31.823 0.041 0.000 0.985 262 V HN 0.884 nan 8.190 nan 0.000 0.443 263 E N 5.700 125.834 120.200 -0.110 0.000 2.312 263 E HA 0.518 4.868 4.350 0.000 0.000 0.267 263 E C -2.631 173.974 176.600 0.008 0.000 0.894 263 E CA -1.944 54.426 56.400 -0.050 0.000 0.773 263 E CB 2.825 32.494 29.700 -0.052 0.000 1.241 263 E HN 0.419 nan 8.360 nan 0.000 0.432 264 P HA 0.035 nan 4.420 nan 0.000 0.274 264 P C -0.758 176.612 177.300 0.117 0.000 1.260 264 P CA -0.634 62.506 63.100 0.067 0.000 0.793 264 P CB 0.434 32.168 31.700 0.057 0.000 1.048 265 L N 2.218 123.491 121.223 0.083 0.000 2.418 265 L HA 0.325 4.665 4.340 0.000 0.000 0.274 265 L C -2.274 174.617 176.870 0.035 0.000 1.135 265 L CA -1.796 53.088 54.840 0.074 0.000 0.870 265 L CB -0.705 41.394 42.059 0.067 0.000 1.154 265 L HN 0.234 nan 8.230 nan 0.000 0.462 266 P HA 0.198 nan 4.420 nan 0.000 0.271 266 P C -2.195 175.073 177.300 -0.053 0.000 1.218 266 P CA -1.109 61.971 63.100 -0.033 0.000 0.780 266 P CB 0.066 31.708 31.700 -0.097 0.000 0.901 267 P HA -0.187 nan 4.420 nan 0.000 0.219 267 P C 1.403 178.659 177.300 -0.072 0.000 1.150 267 P CA 1.305 64.372 63.100 -0.056 0.000 0.814 267 P CB 0.289 31.964 31.700 -0.042 0.000 0.787 268 Q N -0.026 119.732 119.800 -0.070 0.000 2.046 268 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 268 Q C 2.194 178.142 176.000 -0.086 0.000 0.975 268 Q CA 1.074 56.833 55.803 -0.073 0.000 0.836 268 Q CB -1.332 27.366 28.738 -0.067 0.000 0.896 268 Q HN 0.032 nan 8.270 nan 0.000 0.428 269 L N 0.277 121.442 121.223 -0.097 0.000 2.042 269 L HA -0.134 4.206 4.340 0.000 0.000 0.210 269 L C 2.131 178.949 176.870 -0.086 0.000 1.076 269 L CA 2.260 57.042 54.840 -0.096 0.000 0.749 269 L CB -1.165 40.817 42.059 -0.129 0.000 0.893 269 L HN 0.308 nan 8.230 nan 0.000 0.432 270 A N -0.905 121.852 122.820 -0.105 0.000 1.865 270 A HA -0.293 4.027 4.320 0.000 0.000 0.217 270 A C 2.410 179.851 177.584 -0.240 0.000 1.191 270 A CA 2.174 54.098 52.037 -0.187 0.000 0.623 270 A CB -0.608 18.288 19.000 -0.172 0.000 0.826 270 A HN 0.460 nan 8.150 nan 0.000 0.444 271 K N -0.602 119.702 120.400 -0.160 0.000 2.032 271 K HA -0.201 4.119 4.320 0.000 0.000 0.209 271 K C 2.065 178.595 176.600 -0.117 0.000 1.048 271 K CA 1.953 58.157 56.287 -0.137 0.000 0.927 271 K CB -0.182 32.261 32.500 -0.094 0.000 0.712 271 K HN 0.665 nan 8.250 nan 0.000 0.441 272 E N 0.369 120.514 120.200 -0.092 0.000 2.107 272 E HA -0.120 4.230 4.350 0.000 0.000 0.191 272 E C 2.023 178.598 176.600 -0.042 0.000 0.982 272 E CA 0.734 57.094 56.400 -0.066 0.000 0.809 272 E CB 0.052 29.713 29.700 -0.064 0.000 0.756 272 E HN 0.219 nan 8.360 nan 0.000 0.459 273 L N 0.776 121.989 121.223 -0.018 0.000 2.093 273 L HA -0.201 4.139 4.340 0.000 0.000 0.208 273 L C 2.461 179.416 176.870 0.141 0.000 1.085 273 L CA 1.094 56.006 54.840 0.120 0.000 0.755 273 L CB -0.315 41.954 42.059 0.351 0.000 0.904 273 L HN 0.147 nan 8.230 nan 0.000 0.435 274 Q N -0.152 119.578 119.800 -0.117 0.000 2.084 274 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 274 Q C 2.449 178.441 176.000 -0.013 0.000 0.978 274 Q CA 1.771 57.495 55.803 -0.131 0.000 0.844 274 Q CB -0.271 28.291 28.738 -0.293 0.000 0.898 274 Q HN 0.560 nan 8.270 nan 0.000 0.426 275 A N 0.684 123.485 122.820 -0.032 0.000 1.898 275 A HA -0.162 4.158 4.320 0.000 0.000 0.216 275 A C 2.023 179.607 177.584 -0.001 0.000 1.181 275 A CA 1.057 53.083 52.037 -0.017 0.000 0.620 275 A CB -0.597 18.385 19.000 -0.031 0.000 0.819 275 A HN 0.321 nan 8.150 nan 0.000 0.442 276 I N -0.258 120.313 120.570 0.002 0.000 2.264 276 I HA -0.230 3.940 4.170 0.000 0.000 0.248 276 I C 2.658 178.782 176.117 0.011 0.000 1.111 276 I CA 1.131 62.423 61.300 -0.014 0.000 1.382 276 I CB -0.532 37.447 38.000 -0.035 0.000 1.060 276 I HN 0.415 nan 8.210 nan 0.000 0.418 277 G N 0.385 109.233 108.800 0.079 0.000 2.418 277 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 277 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 277 G C 1.869 176.808 174.900 0.064 0.000 1.158 277 G CA 0.801 45.958 45.100 0.096 0.000 0.771 277 G HN 0.491 nan 8.290 nan 0.000 0.545 278 A N 0.198 123.052 122.820 0.057 0.000 1.883 278 A HA 0.067 4.387 4.320 0.000 0.000 0.217 278 A C 1.908 179.521 177.584 0.049 0.000 1.186 278 A CA 1.885 53.951 52.037 0.048 0.000 0.624 278 A CB -1.020 17.999 19.000 0.032 0.000 0.822 278 A HN 0.345 nan 8.150 nan 0.000 0.444 282 S N 0.333 116.128 115.700 0.158 0.000 2.345 282 S HA -0.190 4.281 4.470 0.000 0.000 0.220 282 S C 1.526 176.213 174.600 0.144 0.000 1.031 282 S CA 2.235 60.517 58.200 0.137 0.000 0.996 282 S CB -0.351 62.903 63.200 0.090 0.000 0.882 282 S HN 0.679 nan 8.310 nan 0.000 0.445 283 D N 0.187 120.677 120.400 0.150 0.000 2.133 283 D HA -0.141 4.499 4.640 0.000 0.000 0.195 283 D C 1.361 177.748 176.300 0.145 0.000 0.997 283 D CA 1.290 55.372 54.000 0.136 0.000 0.840 283 D CB -0.511 40.404 40.800 0.191 0.000 0.947 283 D HN 0.703 nan 8.370 nan 0.000 0.452 284 W N 1.344 122.659 121.300 0.025 0.000 2.379 284 W HA -0.135 4.525 4.660 0.000 0.000 0.307 284 W C 2.599 179.124 176.519 0.010 0.000 1.200 284 W CA 1.677 59.029 57.345 0.011 0.000 1.297 284 W CB -0.306 29.159 29.460 0.009 0.000 1.140 284 W HN -0.214 nan 8.180 nan 0.000 0.507 285 S N 0.562 116.435 115.700 0.287 0.000 2.383 285 S HA -0.242 4.228 4.470 0.000 0.000 0.229 285 S C 1.667 176.214 174.600 -0.088 0.000 1.030 285 S CA 1.871 60.127 58.200 0.094 0.000 1.002 285 S CB -0.359 62.966 63.200 0.209 0.000 0.829 285 S HN 0.301 nan 8.310 nan 0.000 0.467 286 K N 1.136 121.508 120.400 -0.046 0.000 2.026 286 K HA -0.144 4.176 4.320 0.000 0.000 0.208 286 K C 2.154 178.673 176.600 -0.135 0.000 1.048 286 K CA 1.515 57.762 56.287 -0.067 0.000 0.929 286 K CB -0.134 32.349 32.500 -0.028 0.000 0.713 286 K HN 0.482 nan 8.250 nan 0.000 0.439 287 K N 0.081 120.363 120.400 -0.198 0.000 2.361 287 K HA 0.206 4.527 4.320 0.000 0.000 0.196 287 K C 0.538 176.937 176.600 -0.335 0.000 1.039 287 K CA 0.184 56.337 56.287 -0.223 0.000 1.001 287 K CB 0.379 32.768 32.500 -0.185 0.000 0.795 287 K HN -0.040 nan 8.250 nan 0.000 0.495 288 A N 1.410 123.897 122.820 -0.555 0.000 2.322 288 A HA 0.561 4.881 4.320 0.000 0.000 0.269 288 A C 0.611 177.991 177.584 -0.340 0.000 1.094 288 A CA -0.174 51.491 52.037 -0.620 0.000 0.807 288 A CB 0.680 18.914 19.000 -1.276 0.000 1.047 288 A HN 0.370 nan 8.150 nan 0.000 0.487 289 G N -0.514 108.148 108.800 -0.229 0.000 2.975 289 G HA2 0.442 4.402 3.960 0.000 0.000 0.159 289 G HA3 0.442 4.402 3.960 0.000 0.000 0.159 289 G C 1.176 176.019 174.900 -0.095 0.000 1.525 289 G CA 0.430 45.453 45.100 -0.129 0.000 1.075 289 G HN 1.272 nan 8.290 nan 0.000 0.574 290 A N -0.586 122.203 122.820 -0.052 0.000 2.014 290 A HA 0.065 4.385 4.320 0.000 0.000 0.218 290 A C 1.918 179.496 177.584 -0.010 0.000 1.163 290 A CA 2.099 54.122 52.037 -0.023 0.000 0.652 290 A CB -0.445 18.548 19.000 -0.013 0.000 0.808 290 A HN 0.441 nan 8.150 nan 0.000 0.449 291 D N 0.171 120.558 120.400 -0.023 0.000 2.097 291 D HA -0.039 4.601 4.640 0.000 0.000 0.195 291 D C 2.098 178.416 176.300 0.029 0.000 0.989 291 D CA 1.459 55.459 54.000 -0.002 0.000 0.827 291 D CB -0.639 40.155 40.800 -0.010 0.000 0.966 291 D HN 0.377 nan 8.370 nan 0.000 0.456 292 G N 0.678 109.460 108.800 -0.031 0.000 2.553 292 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 292 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 292 G C 1.557 176.582 174.900 0.208 0.000 1.195 292 G CA 0.757 45.870 45.100 0.022 0.000 0.779 292 G HN 0.153 nan 8.290 nan 0.000 0.577 293 Q N 0.534 120.394 119.800 0.100 0.000 2.135 293 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 293 Q C 2.869 178.937 176.000 0.113 0.000 0.981 293 Q CA 1.880 57.756 55.803 0.122 0.000 0.856 293 Q CB -0.466 28.311 28.738 0.066 0.000 0.902 293 Q HN 0.918 nan 8.270 nan 0.000 0.425 294 Q N -0.146 119.704 119.800 0.083 0.000 2.224 294 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 294 Q C 2.125 178.177 176.000 0.087 0.000 0.970 294 Q CA 0.787 56.631 55.803 0.068 0.000 0.865 294 Q CB -0.387 28.375 28.738 0.040 0.000 0.922 294 Q HN 0.307 nan 8.270 nan 0.000 0.445 295 L N 0.187 121.484 121.223 0.124 0.000 2.005 295 L HA -0.167 4.173 4.340 0.000 0.000 0.207 295 L C 2.075 179.038 176.870 0.155 0.000 1.072 295 L CA 0.820 55.738 54.840 0.129 0.000 0.744 295 L CB -0.173 41.991 42.059 0.175 0.000 0.895 295 L HN 0.228 nan 8.230 nan 0.000 0.433 296 L N 0.397 121.740 121.223 0.201 0.000 2.042 296 L HA -0.275 4.065 4.340 0.000 0.000 0.210 296 L C 2.296 179.269 176.870 0.173 0.000 1.076 296 L CA 1.755 56.719 54.840 0.206 0.000 0.749 296 L CB -1.175 41.020 42.059 0.226 0.000 0.893 296 L HN 0.344 nan 8.230 nan 0.000 0.432 297 D N -0.574 119.900 120.400 0.124 0.000 2.104 297 D HA -0.198 4.442 4.640 0.000 0.000 0.194 297 D C 2.199 178.538 176.300 0.066 0.000 0.994 297 D CA 1.616 55.663 54.000 0.077 0.000 0.830 297 D CB -0.208 40.628 40.800 0.059 0.000 0.959 297 D HN 0.358 nan 8.370 nan 0.000 0.452 298 A N 0.328 123.196 122.820 0.081 0.000 1.908 298 A HA -0.243 4.077 4.320 0.000 0.000 0.218 298 A C 2.232 179.878 177.584 0.104 0.000 1.181 298 A CA 1.571 53.651 52.037 0.071 0.000 0.627 298 A CB -1.072 17.963 19.000 0.060 0.000 0.818 298 A HN 0.340 nan 8.150 nan 0.000 0.445 299 Y N 0.434 120.740 120.300 0.010 0.000 2.114 299 Y HA -0.135 4.416 4.550 0.000 0.000 0.284 299 Y C 2.278 178.187 175.900 0.016 0.000 1.143 299 Y CA 2.030 60.137 58.100 0.011 0.000 1.135 299 Y CB -0.467 37.996 38.460 0.005 0.000 0.980 299 Y HN 0.242 nan 8.280 nan 0.000 0.499 300 R N 0.744 121.137 120.500 -0.179 0.000 2.323 300 R HA -0.018 4.322 4.340 0.000 0.000 0.198 300 R C 0.952 177.157 176.300 -0.158 0.000 0.988 300 R CA 0.095 56.021 56.100 -0.290 0.000 1.041 300 R CB -0.099 30.120 30.300 -0.136 0.000 0.926 300 R HN 0.112 nan 8.270 nan 0.000 0.476 301 K N 0.000 120.348 120.400 -0.087 0.000 2.780 301 K HA 0.000 4.320 4.320 0.000 0.000 0.191 301 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 301 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 301 K HN 0.000 nan 8.250 nan 0.000 0.543