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 1p6e_1_A DATA FIRST_RESID 1 DATA SEQUENCE WSAEDKHKEG VNSHLWIVNR AIDIMSRNTT LVKQDRVAQL NEWRTELENG DATA SEQUENCE IYAANYENPY YDNSTFASHF YDPDNGKTYI PFAKQAKETG AKYFKLAGES DATA SEQUENCE YKNKDMKQAF FYLGLSLHYL GDVNQPMHAA NFTNLSYPQG FHSKYENFVD DATA SEQUENCE TIKDNYKVTD GNGYWNWKGT NPEEWIHGAA VVAKQDYSGI VNDNTKDWFV DATA SEQUENCE KAAVSQEYAD KWRAEVTPMT GKRLMDAQRV TAGYIQLWFD TYGDR 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.462 176.519 -0.094 0.000 1.175 1 W CA 0.000 57.158 57.345 -0.311 0.000 1.226 1 W CB 0.000 29.059 29.460 -0.668 0.000 1.126 2 S N 0.829 116.651 115.700 0.204 0.000 2.589 2 S HA 0.708 5.178 4.470 0.000 0.000 0.265 2 S C 0.131 174.924 174.600 0.322 0.000 1.342 2 S CA 0.358 58.682 58.200 0.207 0.000 1.005 2 S CB 1.436 64.714 63.200 0.130 0.000 0.909 2 S HN 1.526 nan 8.310 nan 0.000 0.555 3 A N 0.598 123.614 122.820 0.327 0.000 3.318 3 A HA 0.346 4.666 4.320 0.000 0.000 0.209 3 A C 0.697 178.559 177.584 0.464 0.000 1.102 3 A CA -0.540 51.736 52.037 0.400 0.000 1.128 3 A CB -0.210 19.053 19.000 0.439 0.000 1.310 3 A HN 0.650 nan 8.150 nan 0.000 0.726 4 E N 0.655 121.072 120.200 0.362 0.000 2.208 4 E HA -0.049 4.301 4.350 0.000 0.000 0.193 4 E C 0.030 176.828 176.600 0.331 0.000 0.988 4 E CA 0.769 57.387 56.400 0.364 0.000 0.828 4 E CB 0.386 30.224 29.700 0.230 0.000 0.763 4 E HN 0.683 nan 8.360 nan 0.000 0.478 5 D N 0.052 120.599 120.400 0.244 0.000 2.649 5 D HA 0.093 4.734 4.640 0.000 0.000 0.249 5 D C 0.612 176.858 176.300 -0.089 0.000 1.112 5 D CA -0.366 53.657 54.000 0.038 0.000 0.850 5 D CB 2.073 42.886 40.800 0.020 0.000 1.399 5 D HN -0.208 nan 8.370 nan 0.000 0.503 6 K N 1.883 121.936 120.400 -0.578 0.000 2.103 6 K HA -0.152 4.168 4.320 0.000 0.000 0.207 6 K C 0.776 176.994 176.600 -0.637 0.000 1.048 6 K CA 1.464 57.254 56.287 -0.828 0.000 0.930 6 K CB 0.180 31.895 32.500 -1.307 0.000 0.716 6 K HN 0.450 nan 8.250 nan 0.000 0.444 7 H N -1.014 118.005 119.070 -0.085 0.000 3.078 7 H HA 0.268 4.824 4.556 0.000 0.000 0.263 7 H C -0.572 174.758 175.328 0.003 0.000 1.177 7 H CA -0.171 55.859 56.048 -0.028 0.000 1.128 7 H CB 0.679 30.413 29.762 -0.047 0.000 1.623 7 H HN 0.009 nan 8.280 nan 0.000 0.592 8 K N 1.289 121.743 120.400 0.090 0.000 2.274 8 K HA 0.223 4.543 4.320 0.000 0.000 0.262 8 K C 0.504 177.162 176.600 0.097 0.000 0.961 8 K CA -0.318 56.019 56.287 0.083 0.000 0.833 8 K CB 2.263 34.798 32.500 0.059 0.000 1.102 8 K HN 0.138 nan 8.250 nan 0.000 0.436 9 E N 1.493 121.761 120.200 0.113 0.000 2.208 9 E HA -0.125 4.225 4.350 0.000 0.000 0.193 9 E C 1.881 178.535 176.600 0.090 0.000 0.988 9 E CA 0.783 57.276 56.400 0.156 0.000 0.828 9 E CB 0.026 29.879 29.700 0.254 0.000 0.763 9 E HN 0.928 nan 8.360 nan 0.000 0.478 10 G N 1.680 110.513 108.800 0.057 0.000 2.556 10 G HA2 -0.291 3.670 3.960 0.000 0.000 0.220 10 G HA3 -0.291 3.670 3.960 0.000 0.000 0.220 10 G C 1.561 176.458 174.900 -0.005 0.000 1.156 10 G CA 1.636 46.742 45.100 0.010 0.000 0.766 10 G HN 0.320 nan 8.290 nan 0.000 0.583 11 V N -2.755 117.181 119.914 0.036 0.000 3.085 11 V HA 0.450 4.570 4.120 0.000 0.000 0.345 11 V C -0.024 176.128 176.094 0.096 0.000 1.397 11 V CA -0.418 61.913 62.300 0.053 0.000 1.165 11 V CB 0.269 32.137 31.823 0.076 0.000 1.153 11 V HN 0.194 nan 8.190 nan 0.000 0.495 12 N N 0.485 119.243 118.700 0.096 0.000 2.727 12 N HA 0.315 5.055 4.740 0.000 0.000 0.252 12 N C 0.760 176.346 175.510 0.128 0.000 1.283 12 N CA 0.325 53.469 53.050 0.157 0.000 0.782 12 N CB 1.675 40.277 38.487 0.191 0.000 1.199 12 N HN 0.174 nan 8.380 nan 0.000 0.520 13 S N 0.880 116.604 115.700 0.041 0.000 2.383 13 S HA -0.142 4.328 4.470 0.000 0.000 0.229 13 S C 1.506 176.080 174.600 -0.044 0.000 1.030 13 S CA 0.899 59.047 58.200 -0.086 0.000 1.002 13 S CB -0.258 62.807 63.200 -0.225 0.000 0.829 13 S HN 0.604 nan 8.310 nan 0.000 0.467 14 H N 0.392 119.492 119.070 0.051 0.000 2.319 14 H HA -0.075 4.482 4.556 0.001 0.000 0.299 14 H C 2.234 177.594 175.328 0.054 0.000 1.092 14 H CA 1.616 57.673 56.048 0.015 0.000 1.302 14 H CB -0.611 29.144 29.762 -0.012 0.000 1.373 14 H HN 0.267 nan 8.280 nan 0.000 0.497 15 L N 0.067 121.428 121.223 0.229 0.000 2.093 15 L HA -0.120 4.220 4.340 0.000 0.000 0.208 15 L C 2.439 179.390 176.870 0.134 0.000 1.085 15 L CA 1.428 56.368 54.840 0.167 0.000 0.755 15 L CB -0.790 41.369 42.059 0.166 0.000 0.904 15 L HN 0.262 nan 8.230 nan 0.000 0.435 16 W N 0.268 121.543 121.300 -0.042 0.000 2.358 16 W HA -0.196 4.464 4.660 0.000 0.000 0.303 16 W C 2.287 178.735 176.519 -0.119 0.000 1.208 16 W CA 2.121 59.415 57.345 -0.085 0.000 1.274 16 W CB -0.104 29.280 29.460 -0.125 0.000 1.138 16 W HN 0.143 nan 8.180 nan 0.000 0.515 17 I N -0.209 120.429 120.570 0.112 0.000 2.286 17 I HA -0.309 3.862 4.170 0.000 0.000 0.248 17 I C 2.032 178.054 176.117 -0.159 0.000 1.115 17 I CA 1.164 62.414 61.300 -0.084 0.000 1.392 17 I CB -0.771 37.164 38.000 -0.109 0.000 1.065 17 I HN -0.141 nan 8.210 nan 0.000 0.418 18 V N 0.798 120.670 119.914 -0.069 0.000 2.407 18 V HA -0.228 3.893 4.120 0.000 0.000 0.245 18 V C 1.928 177.968 176.094 -0.091 0.000 1.041 18 V CA 2.000 64.278 62.300 -0.036 0.000 1.040 18 V CB -0.854 30.990 31.823 0.035 0.000 0.671 18 V HN 0.456 nan 8.190 nan 0.000 0.455 19 N N -0.123 118.494 118.700 -0.139 0.000 2.166 19 N HA -0.162 4.578 4.740 0.000 0.000 0.186 19 N C 1.992 177.342 175.510 -0.265 0.000 1.019 19 N CA 0.879 53.827 53.050 -0.171 0.000 0.856 19 N CB -0.078 38.304 38.487 -0.176 0.000 0.993 19 N HN 0.320 nan 8.380 nan 0.000 0.426 20 R N 0.854 121.081 120.500 -0.454 0.000 2.090 20 R HA 0.055 4.395 4.340 0.000 0.000 0.228 20 R C 2.120 178.249 176.300 -0.284 0.000 1.110 20 R CA 0.766 56.567 56.100 -0.498 0.000 0.973 20 R CB -0.733 29.041 30.300 -0.876 0.000 0.869 20 R HN 0.228 nan 8.270 nan 0.000 0.440 21 A N 1.270 123.962 122.820 -0.213 0.000 1.930 21 A HA -0.078 4.243 4.320 0.000 0.000 0.217 21 A C 2.270 179.841 177.584 -0.022 0.000 1.175 21 A CA 1.015 52.990 52.037 -0.102 0.000 0.627 21 A CB -0.444 18.530 19.000 -0.043 0.000 0.815 21 A HN 0.170 nan 8.150 nan 0.000 0.443 22 I N -0.136 120.419 120.570 -0.026 0.000 2.315 22 I HA -0.214 3.957 4.170 0.000 0.000 0.248 22 I C 1.634 177.747 176.117 -0.006 0.000 1.117 22 I CA 1.294 62.603 61.300 0.015 0.000 1.404 22 I CB -0.437 37.565 38.000 0.004 0.000 1.071 22 I HN 0.231 nan 8.210 nan 0.000 0.419 23 D N 1.026 121.388 120.400 -0.062 0.000 2.178 23 D HA -0.117 4.523 4.640 0.000 0.000 0.201 23 D C 2.240 178.526 176.300 -0.024 0.000 0.980 23 D CA 1.217 55.180 54.000 -0.062 0.000 0.842 23 D CB -0.111 40.620 40.800 -0.115 0.000 0.948 23 D HN 0.342 nan 8.370 nan 0.000 0.472 24 I N 0.303 120.861 120.570 -0.020 0.000 2.286 24 I HA -0.240 3.930 4.170 0.000 0.000 0.248 24 I C 2.352 178.565 176.117 0.161 0.000 1.115 24 I CA 0.809 62.129 61.300 0.033 0.000 1.392 24 I CB -0.146 37.838 38.000 -0.027 0.000 1.065 24 I HN -0.023 nan 8.210 nan 0.000 0.418 25 M N -0.407 119.301 119.600 0.181 0.000 2.175 25 M HA -0.153 4.327 4.480 0.000 0.000 0.264 25 M C 2.447 178.794 176.300 0.077 0.000 1.063 25 M CA 1.449 56.868 55.300 0.199 0.000 1.119 25 M CB -0.293 32.406 32.600 0.165 0.000 1.377 25 M HN 0.092 nan 8.290 nan 0.000 0.415 26 S N 0.057 115.782 115.700 0.042 0.000 2.368 26 S HA -0.033 4.438 4.470 0.000 0.000 0.224 26 S C 1.857 176.465 174.600 0.014 0.000 1.029 26 S CA 0.979 59.184 58.200 0.008 0.000 0.988 26 S CB -0.205 62.990 63.200 -0.009 0.000 0.838 26 S HN 0.415 nan 8.310 nan 0.000 0.462 27 R N 1.405 121.923 120.500 0.030 0.000 2.148 27 R HA 0.070 4.410 4.340 0.000 0.000 0.227 27 R C 0.766 177.098 176.300 0.053 0.000 1.103 27 R CA 0.316 56.435 56.100 0.032 0.000 0.983 27 R CB -0.258 30.059 30.300 0.028 0.000 0.874 27 R HN 0.285 nan 8.270 nan 0.000 0.451 28 N N 1.306 120.058 118.700 0.086 0.000 2.442 28 N HA -0.042 4.699 4.740 0.000 0.000 0.265 28 N C 0.170 175.683 175.510 0.006 0.000 1.138 28 N CA 0.546 53.646 53.050 0.084 0.000 0.956 28 N CB 1.271 39.839 38.487 0.136 0.000 1.067 28 N HN 0.078 nan 8.380 nan 0.000 0.474 29 T N -1.067 113.489 114.554 0.003 0.000 3.084 29 T HA 0.050 4.400 4.350 0.000 0.000 0.270 29 T C 1.300 175.982 174.700 -0.030 0.000 1.008 29 T CA 0.208 62.298 62.100 -0.018 0.000 0.900 29 T CB -0.095 68.769 68.868 -0.005 0.000 1.084 29 T HN 0.512 nan 8.240 nan 0.000 0.538 30 T N -1.195 113.335 114.554 -0.040 0.000 2.978 30 T HA 0.335 4.686 4.350 0.000 0.000 0.248 30 T C 1.311 175.953 174.700 -0.096 0.000 1.018 30 T CA 0.030 62.103 62.100 -0.046 0.000 1.026 30 T CB 0.086 68.947 68.868 -0.012 0.000 1.032 30 T HN 0.224 nan 8.240 nan 0.000 0.485 31 L N 1.010 122.125 121.223 -0.180 0.000 2.663 31 L HA 0.589 4.929 4.340 0.000 0.000 0.218 31 L C 0.022 176.716 176.870 -0.294 0.000 1.043 31 L CA 0.179 54.856 54.840 -0.272 0.000 0.876 31 L CB 0.636 42.409 42.059 -0.477 0.000 1.263 31 L HN 0.027 nan 8.230 nan 0.000 0.486 32 V N 3.085 122.804 119.914 -0.324 0.000 2.555 32 V HA 0.191 4.311 4.120 0.000 0.000 0.286 32 V C 0.070 176.067 176.094 -0.161 0.000 1.044 32 V CA -0.577 61.566 62.300 -0.262 0.000 1.026 32 V CB 0.631 32.311 31.823 -0.238 0.000 0.981 32 V HN 0.115 nan 8.190 nan 0.000 0.480 33 K N 4.880 125.189 120.400 -0.152 0.000 2.284 33 K HA 0.223 4.543 4.320 0.000 0.000 0.287 33 K C 0.955 177.478 176.600 -0.129 0.000 1.081 33 K CA -0.290 55.925 56.287 -0.119 0.000 0.910 33 K CB 1.204 33.638 32.500 -0.110 0.000 1.088 33 K HN 0.533 nan 8.250 nan 0.000 0.478 34 Q N 1.130 120.875 119.800 -0.093 0.000 2.368 34 Q HA -0.195 4.145 4.340 0.000 0.000 0.210 34 Q C 1.167 177.118 176.000 -0.082 0.000 0.982 34 Q CA 1.191 56.947 55.803 -0.080 0.000 0.884 34 Q CB -0.091 28.614 28.738 -0.054 0.000 0.933 34 Q HN 0.607 nan 8.270 nan 0.000 0.460 35 D N 0.634 120.985 120.400 -0.082 0.000 2.218 35 D HA -0.140 4.500 4.640 0.000 0.000 0.204 35 D C 1.624 177.866 176.300 -0.097 0.000 0.976 35 D CA 0.902 54.868 54.000 -0.057 0.000 0.853 35 D CB 0.200 40.983 40.800 -0.030 0.000 0.939 35 D HN 0.149 nan 8.370 nan 0.000 0.481 36 R N -0.443 119.913 120.500 -0.240 0.000 2.090 36 R HA 0.006 4.347 4.340 0.000 0.000 0.228 36 R C 2.362 178.515 176.300 -0.245 0.000 1.110 36 R CA 0.897 56.678 56.100 -0.532 0.000 0.973 36 R CB -0.170 29.562 30.300 -0.948 0.000 0.869 36 R HN 0.137 nan 8.270 nan 0.000 0.440 37 V N 1.089 120.924 119.914 -0.132 0.000 2.427 37 V HA -0.197 3.924 4.120 0.000 0.000 0.248 37 V C 2.403 178.482 176.094 -0.025 0.000 1.051 37 V CA 1.866 64.142 62.300 -0.040 0.000 1.048 37 V CB -0.557 31.244 31.823 -0.035 0.000 0.666 37 V HN 0.383 nan 8.190 nan 0.000 0.456 38 A N -0.858 121.940 122.820 -0.036 0.000 1.902 38 A HA -0.296 4.025 4.320 0.000 0.000 0.217 38 A C 2.183 179.752 177.584 -0.025 0.000 1.181 38 A CA 1.966 53.982 52.037 -0.035 0.000 0.623 38 A CB -0.466 18.517 19.000 -0.028 0.000 0.818 38 A HN 0.598 nan 8.150 nan 0.000 0.443 39 Q N -0.661 119.173 119.800 0.056 0.000 2.124 39 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 39 Q C 2.066 178.063 176.000 -0.005 0.000 0.977 39 Q CA 1.308 57.208 55.803 0.162 0.000 0.850 39 Q CB -0.276 28.743 28.738 0.468 0.000 0.901 39 Q HN 0.692 nan 8.270 nan 0.000 0.429 40 L N 0.244 121.491 121.223 0.040 0.000 2.083 40 L HA -0.215 4.126 4.340 0.000 0.000 0.209 40 L C 1.664 178.472 176.870 -0.103 0.000 1.083 40 L CA 1.265 56.086 54.840 -0.032 0.000 0.752 40 L CB -0.273 41.868 42.059 0.137 0.000 0.899 40 L HN 0.255 nan 8.230 nan 0.000 0.433 41 N N -0.781 117.864 118.700 -0.092 0.000 2.300 41 N HA -0.174 4.567 4.740 0.000 0.000 0.179 41 N C 1.750 177.134 175.510 -0.210 0.000 1.016 41 N CA 0.495 53.475 53.050 -0.116 0.000 0.876 41 N CB 0.069 38.500 38.487 -0.094 0.000 0.979 41 N HN 0.287 nan 8.380 nan 0.000 0.432 42 E N -0.344 119.670 120.200 -0.310 0.000 2.110 42 E HA -0.140 4.211 4.350 0.000 0.000 0.193 42 E C 0.031 176.143 176.600 -0.813 0.000 0.988 42 E CA 0.921 56.974 56.400 -0.578 0.000 0.804 42 E CB 0.088 29.376 29.700 -0.687 0.000 0.745 42 E HN 0.491 nan 8.360 nan 0.000 0.458 43 W N 0.354 121.490 121.300 -0.272 0.000 2.764 43 W HA 0.333 4.994 4.660 0.001 0.000 0.427 43 W C 1.543 177.964 176.519 -0.164 0.000 0.896 43 W CA -0.811 56.387 57.345 -0.245 0.000 2.307 43 W CB 0.252 29.441 29.460 -0.451 0.000 1.192 43 W HN -0.013 nan 8.180 nan 0.000 0.731 44 R N 0.085 120.566 120.500 -0.032 0.000 2.105 44 R HA -0.156 4.184 4.340 0.000 0.000 0.239 44 R C 1.679 178.031 176.300 0.087 0.000 1.135 44 R CA 2.208 58.317 56.100 0.016 0.000 0.967 44 R CB -0.329 29.951 30.300 -0.034 0.000 0.861 44 R HN 0.027 nan 8.270 nan 0.000 0.442 45 T N 0.601 115.197 114.554 0.070 0.000 2.746 45 T HA -0.118 4.232 4.350 0.000 0.000 0.267 45 T C 1.360 176.190 174.700 0.215 0.000 1.039 45 T CA 1.757 63.929 62.100 0.119 0.000 1.142 45 T CB -0.145 68.754 68.868 0.051 0.000 0.866 45 T HN 0.355 nan 8.240 nan 0.000 0.444 46 E N 0.643 120.992 120.200 0.247 0.000 2.107 46 E HA 0.034 4.384 4.350 0.000 0.000 0.191 46 E C 1.922 178.699 176.600 0.295 0.000 0.982 46 E CA 0.244 56.825 56.400 0.302 0.000 0.809 46 E CB -0.440 29.468 29.700 0.347 0.000 0.756 46 E HN 0.228 nan 8.360 nan 0.000 0.459 47 L N 1.358 122.727 121.223 0.244 0.000 1.976 47 L HA -0.187 4.153 4.340 0.000 0.000 0.209 47 L C 1.737 178.682 176.870 0.126 0.000 1.071 47 L CA 1.933 56.877 54.840 0.172 0.000 0.746 47 L CB -0.426 41.724 42.059 0.153 0.000 0.890 47 L HN 0.094 nan 8.230 nan 0.000 0.432 48 E N -0.655 119.640 120.200 0.159 0.000 2.160 48 E HA -0.237 4.113 4.350 0.000 0.000 0.195 48 E C 1.970 178.644 176.600 0.123 0.000 0.991 48 E CA 1.425 57.914 56.400 0.148 0.000 0.810 48 E CB -0.366 29.473 29.700 0.232 0.000 0.742 48 E HN 0.660 nan 8.360 nan 0.000 0.466 49 N N 0.196 119.007 118.700 0.185 0.000 2.084 49 N HA -0.137 4.603 4.740 0.000 0.000 0.190 49 N C 2.069 177.701 175.510 0.203 0.000 1.030 49 N CA 0.809 53.999 53.050 0.235 0.000 0.849 49 N CB -0.163 38.528 38.487 0.340 0.000 1.012 49 N HN 0.148 nan 8.380 nan 0.000 0.423 50 G N 1.342 110.134 108.800 -0.013 0.000 2.418 50 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 50 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 50 G C 1.469 176.154 174.900 -0.358 0.000 1.158 50 G CA 0.429 45.159 45.100 -0.616 0.000 0.771 50 G HN 0.203 nan 8.290 nan 0.000 0.545 51 I N -0.854 119.653 120.570 -0.106 0.000 2.335 51 I HA -0.176 3.994 4.170 0.000 0.000 0.251 51 I C 2.432 178.607 176.117 0.097 0.000 1.129 51 I CA 1.165 62.477 61.300 0.020 0.000 1.402 51 I CB -0.185 37.884 38.000 0.116 0.000 1.069 51 I HN 0.259 nan 8.210 nan 0.000 0.424 52 Y N 1.323 121.612 120.300 -0.019 0.000 2.314 52 Y HA 0.007 4.557 4.550 0.000 0.000 0.294 52 Y C 2.525 178.463 175.900 0.063 0.000 1.119 52 Y CA 0.919 59.054 58.100 0.059 0.000 1.179 52 Y CB -0.200 38.263 38.460 0.005 0.000 1.025 52 Y HN 0.057 nan 8.280 nan 0.000 0.541 53 A N 0.807 123.638 122.820 0.018 0.000 1.978 53 A HA -0.176 4.144 4.320 0.000 0.000 0.220 53 A C 2.369 179.823 177.584 -0.216 0.000 1.170 53 A CA 1.762 53.767 52.037 -0.054 0.000 0.636 53 A CB -1.456 17.527 19.000 -0.027 0.000 0.810 53 A HN 0.596 nan 8.150 nan 0.000 0.448 54 A N -0.170 122.371 122.820 -0.465 0.000 2.032 54 A HA -0.207 4.113 4.320 0.000 0.000 0.221 54 A C 1.756 179.229 177.584 -0.185 0.000 1.165 54 A CA 2.001 53.756 52.037 -0.469 0.000 0.645 54 A CB -0.463 17.815 19.000 -1.205 0.000 0.807 54 A HN 0.535 nan 8.150 nan 0.000 0.453 55 N N -2.595 115.935 118.700 -0.282 0.000 2.254 55 N HA 0.142 4.882 4.740 0.000 0.000 0.190 55 N C 0.178 175.383 175.510 -0.508 0.000 1.107 55 N CA 0.533 53.464 53.050 -0.200 0.000 0.869 55 N CB 0.131 38.455 38.487 -0.271 0.000 0.983 55 N HN 0.609 nan 8.380 nan 0.000 0.487 56 Y N 0.226 120.326 120.300 -0.332 0.000 2.500 56 Y HA 0.297 4.847 4.550 0.000 0.000 0.246 56 Y C 0.062 175.462 175.900 -0.832 0.000 1.146 56 Y CA -0.385 57.459 58.100 -0.428 0.000 1.230 56 Y CB 0.658 38.922 38.460 -0.327 0.000 1.214 56 Y HN -0.022 nan 8.280 nan 0.000 0.526 57 E N -1.117 118.514 120.200 -0.948 0.000 2.423 57 E HA 0.310 4.660 4.350 0.000 0.000 0.280 57 E C -1.618 174.652 176.600 -0.550 0.000 1.030 57 E CA -1.055 54.863 56.400 -0.803 0.000 0.812 57 E CB 0.985 30.589 29.700 -0.161 0.000 1.313 57 E HN 0.034 nan 8.360 nan 0.000 0.456 58 N N 1.187 119.750 118.700 -0.227 0.000 2.503 58 N HA 0.154 4.894 4.740 0.000 0.000 0.267 58 N C -1.578 173.707 175.510 -0.376 0.000 1.214 58 N CA -1.344 51.665 53.050 -0.068 0.000 0.959 58 N CB 0.951 39.471 38.487 0.055 0.000 1.142 58 N HN 0.441 nan 8.380 nan 0.000 0.455 59 P HA -0.039 nan 4.420 nan 0.000 0.240 59 P C 0.306 177.583 177.300 -0.038 0.000 1.190 59 P CA 0.775 63.762 63.100 -0.188 0.000 0.781 59 P CB 0.172 31.796 31.700 -0.127 0.000 0.931 60 Y N 0.901 121.321 120.300 0.200 0.000 2.139 60 Y HA -0.221 4.330 4.550 0.001 0.000 0.282 60 Y C 2.326 178.447 175.900 0.369 0.000 1.179 60 Y CA 1.371 59.620 58.100 0.248 0.000 1.161 60 Y CB -2.230 36.281 38.460 0.085 0.000 0.970 60 Y HN 0.123 nan 8.280 nan 0.000 0.511 61 Y N -0.072 120.298 120.300 0.117 0.000 2.571 61 Y HA 0.301 4.850 4.550 -0.000 0.000 0.275 61 Y C -0.336 175.423 175.900 -0.234 0.000 1.179 61 Y CA -1.722 56.257 58.100 -0.201 0.000 1.242 61 Y CB -1.516 36.489 38.460 -0.758 0.000 1.126 61 Y HN 0.191 nan 8.280 nan 0.000 0.524 62 D N 2.126 122.619 120.400 0.155 0.000 2.810 62 D HA -0.334 4.306 4.640 0.000 0.000 0.224 62 D C -0.349 175.838 176.300 -0.189 0.000 1.222 62 D CA 1.233 55.242 54.000 0.016 0.000 0.698 62 D CB -1.578 39.265 40.800 0.071 0.000 0.961 62 D HN 0.811 nan 8.370 nan 0.000 0.403 63 N N -0.688 117.864 118.700 -0.247 0.000 2.735 63 N HA -0.271 4.469 4.740 0.000 0.000 0.248 63 N C -0.266 174.879 175.510 -0.608 0.000 1.083 63 N CA 0.599 53.448 53.050 -0.336 0.000 0.703 63 N CB -0.719 37.690 38.487 -0.129 0.000 1.005 63 N HN 0.404 nan 8.380 nan 0.000 0.550 64 S N -3.346 111.553 115.700 -1.337 0.000 3.482 64 S HA -0.212 4.258 4.470 0.000 0.000 0.294 64 S C 1.245 175.673 174.600 -0.286 0.000 1.244 64 S CA 1.404 59.031 58.200 -0.956 0.000 0.911 64 S CB -1.721 61.206 63.200 -0.455 0.000 1.070 64 S HN 0.818 nan 8.310 nan 0.000 0.614 65 T N -2.817 111.608 114.554 -0.215 0.000 2.985 65 T HA 0.391 4.741 4.350 0.000 0.000 0.254 65 T C 0.706 175.674 174.700 0.446 0.000 1.021 65 T CA 0.461 62.649 62.100 0.146 0.000 0.957 65 T CB -0.384 68.515 68.868 0.052 0.000 1.047 65 T HN 0.469 nan 8.240 nan 0.000 0.511 66 F N 0.988 121.037 119.950 0.165 0.000 3.105 66 F HA -0.283 4.245 4.527 0.001 0.000 0.280 66 F C 1.785 178.013 175.800 0.713 0.000 0.894 66 F CA -0.002 58.245 58.000 0.412 0.000 0.992 66 F CB -2.025 37.101 39.000 0.211 0.000 1.047 66 F HN 0.412 nan 8.300 nan 0.000 0.607 67 A N 0.041 123.209 122.820 0.581 0.000 1.948 67 A HA -0.228 4.093 4.320 0.000 0.000 0.220 67 A C 2.224 180.149 177.584 0.569 0.000 1.177 67 A CA 2.110 54.418 52.037 0.451 0.000 0.636 67 A CB -0.781 18.265 19.000 0.077 0.000 0.815 67 A HN 0.713 nan 8.150 nan 0.000 0.449 68 S N -1.141 114.881 115.700 0.537 0.000 2.555 68 S HA -0.076 4.394 4.470 0.000 0.000 0.230 68 S C 1.186 176.106 174.600 0.533 0.000 0.978 68 S CA 0.695 59.147 58.200 0.419 0.000 0.934 68 S CB -0.740 62.613 63.200 0.254 0.000 0.766 68 S HN 0.745 nan 8.310 nan 0.000 0.533 69 H N -0.116 119.410 119.070 0.762 0.000 2.526 69 H HA 0.350 4.906 4.556 0.000 0.000 0.274 69 H C -0.786 174.798 175.328 0.426 0.000 0.999 69 H CA 0.089 56.508 56.048 0.618 0.000 1.157 69 H CB 0.039 30.126 29.762 0.541 0.000 1.407 69 H HN 0.417 nan 8.280 nan 0.000 0.568 70 F N 0.327 120.626 119.950 0.582 0.000 2.577 70 F HA 0.348 4.875 4.527 0.000 0.000 0.318 70 F C -0.662 175.399 175.800 0.435 0.000 1.065 70 F CA -1.244 57.039 58.000 0.471 0.000 0.929 70 F CB 1.741 40.966 39.000 0.375 0.000 1.237 70 F HN -0.133 nan 8.300 nan 0.000 0.468 71 Y N 1.983 122.506 120.300 0.372 0.000 2.264 71 Y HA 0.226 4.776 4.550 0.000 0.000 0.321 71 Y C -1.565 174.445 175.900 0.182 0.000 1.199 71 Y CA -1.234 57.014 58.100 0.248 0.000 1.175 71 Y CB 0.783 39.370 38.460 0.212 0.000 1.213 71 Y HN 0.609 nan 8.280 nan 0.000 0.414 72 D N 8.730 128.919 120.400 -0.352 0.000 2.339 72 D HA 0.250 4.891 4.640 0.000 0.000 0.241 72 D C -1.806 174.089 176.300 -0.676 0.000 1.183 72 D CA -2.132 51.660 54.000 -0.345 0.000 0.859 72 D CB 2.117 42.804 40.800 -0.188 0.000 1.067 72 D HN 0.372 nan 8.370 nan 0.000 0.484 73 P HA -0.106 nan 4.420 nan 0.000 0.222 73 P C 0.590 177.854 177.300 -0.060 0.000 1.147 73 P CA 0.644 63.573 63.100 -0.285 0.000 0.790 73 P CB 0.692 32.263 31.700 -0.215 0.000 0.780 74 D N 0.647 120.983 120.400 -0.108 0.000 2.117 74 D HA -0.104 4.536 4.640 0.000 0.000 0.198 74 D C 1.337 177.612 176.300 -0.043 0.000 0.982 74 D CA 1.361 55.333 54.000 -0.047 0.000 0.828 74 D CB -0.376 40.387 40.800 -0.061 0.000 0.967 74 D HN 0.402 nan 8.370 nan 0.000 0.464 75 N N -1.245 117.401 118.700 -0.090 0.000 2.184 75 N HA 0.146 4.886 4.740 0.000 0.000 0.206 75 N C 1.196 176.666 175.510 -0.067 0.000 1.151 75 N CA 0.610 53.620 53.050 -0.066 0.000 0.878 75 N CB 0.386 38.831 38.487 -0.071 0.000 1.014 75 N HN 0.051 nan 8.380 nan 0.000 0.512 76 G N 0.129 108.839 108.800 -0.149 0.000 2.225 76 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 76 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 76 G C -0.414 174.490 174.900 0.008 0.000 1.024 76 G CA 0.707 45.757 45.100 -0.084 0.000 0.784 76 G HN 0.524 nan 8.290 nan 0.000 0.507 77 K N -1.020 119.326 120.400 -0.091 0.000 2.352 77 K HA 0.726 5.046 4.320 0.000 0.000 0.240 77 K C 0.261 176.892 176.600 0.052 0.000 1.017 77 K CA -0.408 55.881 56.287 0.003 0.000 0.851 77 K CB 1.841 34.310 32.500 -0.053 0.000 1.261 77 K HN 0.106 nan 8.250 nan 0.000 0.451 78 T N -0.845 113.767 114.554 0.098 0.000 2.893 78 T HA 0.149 4.500 4.350 0.000 0.000 0.279 78 T C 0.784 175.523 174.700 0.064 0.000 0.991 78 T CA -0.358 61.852 62.100 0.182 0.000 0.950 78 T CB 0.190 69.198 68.868 0.233 0.000 1.223 78 T HN 0.605 nan 8.240 nan 0.000 0.585 79 Y N 0.322 120.550 120.300 -0.120 0.000 2.583 79 Y HA 0.493 5.044 4.550 0.001 0.000 0.293 79 Y C 0.221 176.021 175.900 -0.167 0.000 1.157 79 Y CA -0.132 57.846 58.100 -0.204 0.000 1.315 79 Y CB -0.501 37.727 38.460 -0.387 0.000 1.021 79 Y HN 0.258 nan 8.280 nan 0.000 0.536 80 I N 2.958 123.176 120.570 -0.587 0.000 2.406 80 I HA 0.352 4.523 4.170 0.000 0.000 0.290 80 I C -2.436 173.503 176.117 -0.296 0.000 0.999 80 I CA -2.542 58.457 61.300 -0.502 0.000 1.124 80 I CB 1.684 39.327 38.000 -0.594 0.000 1.289 80 I HN -0.153 nan 8.210 nan 0.000 0.441 81 P HA 0.060 nan 4.420 nan 0.000 0.262 81 P C -0.339 176.744 177.300 -0.361 0.000 1.182 81 P CA 0.314 63.120 63.100 -0.490 0.000 0.761 81 P CB 0.048 31.425 31.700 -0.537 0.000 0.795 82 F N -0.843 119.082 119.950 -0.042 0.000 2.871 82 F HA -0.278 4.250 4.527 0.001 0.000 0.326 82 F C 1.005 176.788 175.800 -0.028 0.000 0.675 82 F CA 0.734 58.717 58.000 -0.029 0.000 1.188 82 F CB -2.417 36.564 39.000 -0.031 0.000 1.567 82 F HN 0.333 nan 8.300 nan 0.000 0.325 83 A N 0.142 122.993 122.820 0.051 0.000 2.271 83 A HA 0.599 4.919 4.320 0.000 0.000 0.288 83 A C 0.743 178.365 177.584 0.063 0.000 1.094 83 A CA -0.639 51.421 52.037 0.037 0.000 0.828 83 A CB 0.623 19.599 19.000 -0.040 0.000 1.091 83 A HN 0.080 nan 8.150 nan 0.000 0.493 84 K N 0.682 121.125 120.400 0.072 0.000 2.295 84 K HA 0.251 4.571 4.320 0.000 0.000 0.270 84 K C -0.131 176.545 176.600 0.127 0.000 1.011 84 K CA 0.101 56.435 56.287 0.079 0.000 0.953 84 K CB 0.878 33.410 32.500 0.052 0.000 0.956 84 K HN 0.810 nan 8.250 nan 0.000 0.477 85 Q N -0.170 119.713 119.800 0.138 0.000 2.378 85 Q HA 0.574 4.914 4.340 0.000 0.000 0.276 85 Q C 0.683 176.773 176.000 0.150 0.000 1.083 85 Q CA -0.645 55.297 55.803 0.233 0.000 0.856 85 Q CB 0.738 29.690 28.738 0.357 0.000 1.383 85 Q HN 0.438 nan 8.270 nan 0.000 0.458 86 A N 0.680 123.647 122.820 0.246 0.000 1.908 86 A HA -0.268 4.052 4.320 0.000 0.000 0.218 86 A C 1.946 179.504 177.584 -0.043 0.000 1.181 86 A CA 2.157 54.287 52.037 0.155 0.000 0.627 86 A CB -0.669 18.532 19.000 0.335 0.000 0.818 86 A HN 0.809 nan 8.150 nan 0.000 0.445 87 K N 0.238 120.498 120.400 -0.234 0.000 2.026 87 K HA -0.222 4.098 4.320 0.000 0.000 0.208 87 K C 2.084 178.580 176.600 -0.173 0.000 1.048 87 K CA 1.794 57.869 56.287 -0.354 0.000 0.929 87 K CB -0.230 31.771 32.500 -0.832 0.000 0.713 87 K HN 0.771 nan 8.250 nan 0.000 0.439 88 E N -0.826 119.295 120.200 -0.131 0.000 2.158 88 E HA -0.097 4.253 4.350 0.000 0.000 0.191 88 E C 1.525 178.033 176.600 -0.152 0.000 0.982 88 E CA 1.363 57.702 56.400 -0.102 0.000 0.823 88 E CB -0.174 29.492 29.700 -0.057 0.000 0.766 88 E HN 0.148 nan 8.360 nan 0.000 0.468 89 T N 0.764 115.194 114.554 -0.206 0.000 2.857 89 T HA -0.019 4.332 4.350 0.000 0.000 0.266 89 T C 1.874 176.370 174.700 -0.340 0.000 1.048 89 T CA 1.176 63.063 62.100 -0.354 0.000 1.139 89 T CB -0.337 68.221 68.868 -0.517 0.000 0.874 89 T HN 0.458 nan 8.240 nan 0.000 0.455 90 G N 1.082 109.751 108.800 -0.218 0.000 2.408 90 G HA2 0.017 3.977 3.960 0.000 0.000 0.217 90 G HA3 0.017 3.977 3.960 0.000 0.000 0.217 90 G C 1.811 176.813 174.900 0.171 0.000 1.150 90 G CA 0.780 45.931 45.100 0.084 0.000 0.776 90 G HN 0.556 nan 8.290 nan 0.000 0.542 91 A N 0.769 123.623 122.820 0.058 0.000 1.930 91 A HA 0.019 4.339 4.320 0.000 0.000 0.217 91 A C 2.181 179.798 177.584 0.054 0.000 1.175 91 A CA 2.066 54.144 52.037 0.068 0.000 0.627 91 A CB -0.411 18.583 19.000 -0.011 0.000 0.815 91 A HN 0.408 nan 8.150 nan 0.000 0.443 92 K N -1.430 118.901 120.400 -0.115 0.000 2.032 92 K HA -0.220 4.100 4.320 0.000 0.000 0.209 92 K C 1.695 178.110 176.600 -0.308 0.000 1.048 92 K CA 2.040 58.158 56.287 -0.282 0.000 0.927 92 K CB -0.381 31.801 32.500 -0.529 0.000 0.712 92 K HN 0.494 nan 8.250 nan 0.000 0.441 93 Y N -0.534 119.762 120.300 -0.007 0.000 2.457 93 Y HA -0.068 4.482 4.550 -0.000 0.000 0.292 93 Y C 1.930 177.852 175.900 0.037 0.000 1.125 93 Y CA 0.609 58.681 58.100 -0.046 0.000 1.254 93 Y CB -0.414 38.074 38.460 0.045 0.000 1.012 93 Y HN 0.133 nan 8.280 nan 0.000 0.555 94 F N 1.097 121.115 119.950 0.114 0.000 2.134 94 F HA -0.171 4.356 4.527 0.000 0.000 0.299 94 F C 1.964 177.853 175.800 0.149 0.000 1.097 94 F CA 1.672 59.745 58.000 0.122 0.000 1.264 94 F CB -0.130 38.949 39.000 0.133 0.000 1.001 94 F HN -0.147 nan 8.300 nan 0.000 0.479 95 K N 0.094 120.686 120.400 0.320 0.000 2.103 95 K HA -0.058 4.262 4.320 0.000 0.000 0.204 95 K C 2.126 178.665 176.600 -0.102 0.000 1.052 95 K CA 1.323 57.701 56.287 0.152 0.000 0.945 95 K CB -0.315 32.276 32.500 0.151 0.000 0.722 95 K HN 0.323 nan 8.250 nan 0.000 0.443 96 L N 0.738 121.876 121.223 -0.142 0.000 2.083 96 L HA -0.187 4.153 4.340 0.000 0.000 0.209 96 L C 2.575 179.363 176.870 -0.138 0.000 1.083 96 L CA 1.051 55.739 54.840 -0.254 0.000 0.752 96 L CB -0.522 41.162 42.059 -0.625 0.000 0.899 96 L HN 0.222 nan 8.230 nan 0.000 0.433 97 A N 0.131 122.918 122.820 -0.055 0.000 1.902 97 A HA -0.145 4.175 4.320 0.000 0.000 0.217 97 A C 2.370 179.941 177.584 -0.022 0.000 1.181 97 A CA 1.769 53.831 52.037 0.043 0.000 0.623 97 A CB -1.227 17.695 19.000 -0.130 0.000 0.818 97 A HN 0.448 nan 8.150 nan 0.000 0.443 98 G N -0.465 108.078 108.800 -0.428 0.000 2.408 98 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 98 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 98 G C 1.403 175.749 174.900 -0.924 0.000 1.150 98 G CA 0.956 45.130 45.100 -1.545 0.000 0.776 98 G HN 0.681 nan 8.290 nan 0.000 0.542 99 E N 0.646 120.535 120.200 -0.517 0.000 2.072 99 E HA -0.055 4.296 4.350 0.000 0.000 0.191 99 E C 2.823 179.352 176.600 -0.119 0.000 0.985 99 E CA 1.076 57.341 56.400 -0.225 0.000 0.801 99 E CB -0.095 29.529 29.700 -0.128 0.000 0.750 99 E HN 0.343 nan 8.360 nan 0.000 0.452 100 S N 0.436 116.097 115.700 -0.066 0.000 2.402 100 S HA -0.156 4.314 4.470 0.000 0.000 0.229 100 S C 1.690 176.269 174.600 -0.034 0.000 1.021 100 S CA 0.753 58.949 58.200 -0.007 0.000 0.974 100 S CB -0.282 62.966 63.200 0.080 0.000 0.800 100 S HN 0.332 nan 8.310 nan 0.000 0.484 101 Y N 2.418 122.599 120.300 -0.198 0.000 2.200 101 Y HA -0.052 4.499 4.550 0.000 0.000 0.290 101 Y C 1.927 177.730 175.900 -0.162 0.000 1.137 101 Y CA 1.359 59.332 58.100 -0.213 0.000 1.163 101 Y CB -0.142 38.102 38.460 -0.360 0.000 0.988 101 Y HN 0.101 nan 8.280 nan 0.000 0.518 102 K N -0.302 120.027 120.400 -0.117 0.000 2.365 102 K HA -0.064 4.256 4.320 0.000 0.000 0.199 102 K C 0.778 177.304 176.600 -0.123 0.000 1.045 102 K CA 0.842 57.056 56.287 -0.121 0.000 0.962 102 K CB -0.052 32.429 32.500 -0.032 0.000 0.759 102 K HN 0.320 nan 8.250 nan 0.000 0.469 103 N N 0.966 119.599 118.700 -0.110 0.000 2.268 103 N HA 0.013 4.753 4.740 0.000 0.000 0.204 103 N C -0.441 175.007 175.510 -0.102 0.000 1.124 103 N CA 0.209 53.210 53.050 -0.083 0.000 0.838 103 N CB 0.738 39.194 38.487 -0.050 0.000 0.994 103 N HN -0.092 nan 8.380 nan 0.000 0.489 104 K N 0.368 120.667 120.400 -0.169 0.000 3.160 104 K HA -0.169 4.151 4.320 0.000 0.000 0.280 104 K C -0.627 175.888 176.600 -0.140 0.000 1.154 104 K CA 0.461 56.642 56.287 -0.176 0.000 0.822 104 K CB -1.487 30.945 32.500 -0.113 0.000 1.239 104 K HN 0.175 nan 8.250 nan 0.000 0.489 105 D N 0.525 120.848 120.400 -0.128 0.000 2.524 105 D HA 0.122 4.763 4.640 0.000 0.000 0.222 105 D C 1.162 177.356 176.300 -0.176 0.000 1.142 105 D CA -0.267 53.663 54.000 -0.118 0.000 0.973 105 D CB 0.321 41.086 40.800 -0.060 0.000 1.025 105 D HN -0.026 nan 8.370 nan 0.000 0.519 106 M N 1.764 121.164 119.600 -0.333 0.000 2.108 106 M HA -0.153 4.327 4.480 0.000 0.000 0.261 106 M C 1.763 177.803 176.300 -0.434 0.000 1.066 106 M CA 1.343 56.311 55.300 -0.554 0.000 1.107 106 M CB -0.696 31.020 32.600 -1.475 0.000 1.356 106 M HN 0.263 nan 8.290 nan 0.000 0.406 107 K N -0.084 120.079 120.400 -0.395 0.000 2.074 107 K HA -0.243 4.077 4.320 0.000 0.000 0.209 107 K C 2.187 178.773 176.600 -0.022 0.000 1.048 107 K CA 1.729 57.964 56.287 -0.086 0.000 0.926 107 K CB -0.194 32.291 32.500 -0.024 0.000 0.713 107 K HN 0.238 nan 8.250 nan 0.000 0.444 108 Q N 0.388 120.146 119.800 -0.070 0.000 2.083 108 Q HA -0.053 4.288 4.340 0.000 0.000 0.198 108 Q C 1.886 177.891 176.000 0.009 0.000 0.969 108 Q CA 1.616 57.381 55.803 -0.062 0.000 0.838 108 Q CB -0.158 28.573 28.738 -0.011 0.000 0.900 108 Q HN 0.308 nan 8.270 nan 0.000 0.436 109 A N -0.347 122.461 122.820 -0.019 0.000 1.865 109 A HA -0.165 4.155 4.320 0.000 0.000 0.217 109 A C 1.800 179.200 177.584 -0.306 0.000 1.191 109 A CA 1.631 53.608 52.037 -0.099 0.000 0.623 109 A CB -0.985 17.926 19.000 -0.149 0.000 0.826 109 A HN 0.494 nan 8.150 nan 0.000 0.444 110 F N -1.797 118.113 119.950 -0.066 0.000 2.456 110 F HA 0.045 4.572 4.527 0.000 0.000 0.298 110 F C 1.839 177.608 175.800 -0.052 0.000 1.104 110 F CA 0.672 58.608 58.000 -0.107 0.000 1.435 110 F CB -0.471 38.538 39.000 0.015 0.000 1.078 110 F HN 0.360 nan 8.300 nan 0.000 0.546 111 F N -0.264 119.665 119.950 -0.035 0.000 2.084 111 F HA -0.226 4.301 4.527 0.000 0.000 0.296 111 F C 2.124 177.827 175.800 -0.162 0.000 1.111 111 F CA 1.568 59.491 58.000 -0.130 0.000 1.224 111 F CB -0.922 37.918 39.000 -0.266 0.000 0.991 111 F HN -0.103 nan 8.300 nan 0.000 0.471 112 Y N 0.075 120.286 120.300 -0.148 0.000 2.224 112 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 112 Y C 2.301 178.030 175.900 -0.284 0.000 1.146 112 Y CA 1.340 59.297 58.100 -0.238 0.000 1.182 112 Y CB -1.201 37.267 38.460 0.013 0.000 0.983 112 Y HN 0.196 nan 8.280 nan 0.000 0.524 113 L N -0.114 120.973 121.223 -0.228 0.000 2.046 113 L HA -0.057 4.284 4.340 0.000 0.000 0.208 113 L C 2.412 179.157 176.870 -0.209 0.000 1.077 113 L CA 2.132 56.715 54.840 -0.428 0.000 0.747 113 L CB -1.214 40.322 42.059 -0.872 0.000 0.896 113 L HN 0.181 nan 8.230 nan 0.000 0.432 114 G N -0.480 108.205 108.800 -0.191 0.000 2.440 114 G HA2 -0.255 3.706 3.960 0.000 0.000 0.218 114 G HA3 -0.255 3.706 3.960 0.000 0.000 0.218 114 G C 1.636 176.430 174.900 -0.177 0.000 1.154 114 G CA 1.110 46.124 45.100 -0.143 0.000 0.767 114 G HN 0.429 nan 8.290 nan 0.000 0.552 115 L N 0.419 121.431 121.223 -0.352 0.000 2.017 115 L HA -0.098 4.242 4.340 0.000 0.000 0.208 115 L C 3.131 180.044 176.870 0.072 0.000 1.073 115 L CA 1.390 56.020 54.840 -0.351 0.000 0.745 115 L CB -0.420 41.202 42.059 -0.728 0.000 0.894 115 L HN 0.342 nan 8.230 nan 0.000 0.432 116 S N -0.091 115.721 115.700 0.187 0.000 2.368 116 S HA -0.147 4.323 4.470 0.000 0.000 0.225 116 S C 1.976 176.789 174.600 0.354 0.000 1.030 116 S CA 1.170 59.613 58.200 0.406 0.000 0.999 116 S CB -0.216 63.241 63.200 0.428 0.000 0.844 116 S HN 0.293 nan 8.310 nan 0.000 0.459 117 L N 0.207 121.566 121.223 0.227 0.000 2.083 117 L HA -0.097 4.244 4.340 0.000 0.000 0.209 117 L C 2.453 179.405 176.870 0.136 0.000 1.083 117 L CA 1.792 56.739 54.840 0.178 0.000 0.752 117 L CB -0.704 41.434 42.059 0.131 0.000 0.899 117 L HN 0.491 nan 8.230 nan 0.000 0.433 118 H N -0.895 118.152 119.070 -0.039 0.000 2.321 118 H HA -0.220 4.337 4.556 0.001 0.000 0.300 118 H C 2.176 177.395 175.328 -0.182 0.000 1.087 118 H CA 2.031 57.941 56.048 -0.229 0.000 1.319 118 H CB -0.015 29.436 29.762 -0.519 0.000 1.379 118 H HN 0.190 nan 8.280 nan 0.000 0.501 119 Y N -0.381 120.043 120.300 0.206 0.000 2.200 119 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 119 Y C 2.460 178.415 175.900 0.091 0.000 1.137 119 Y CA 1.113 59.302 58.100 0.148 0.000 1.163 119 Y CB -0.527 38.002 38.460 0.115 0.000 0.988 119 Y HN 0.279 nan 8.280 nan 0.000 0.518 120 L N 0.015 121.340 121.223 0.169 0.000 2.131 120 L HA -0.054 4.286 4.340 0.000 0.000 0.210 120 L C 2.297 179.216 176.870 0.081 0.000 1.092 120 L CA 2.163 57.008 54.840 0.009 0.000 0.759 120 L CB -1.101 40.755 42.059 -0.337 0.000 0.903 120 L HN 0.172 nan 8.230 nan 0.000 0.435 121 G N -1.170 107.711 108.800 0.135 0.000 2.402 121 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 121 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 121 G C 1.294 176.371 174.900 0.295 0.000 1.162 121 G CA 0.755 45.992 45.100 0.228 0.000 0.777 121 G HN 0.408 nan 8.290 nan 0.000 0.539 122 D N 0.368 120.861 120.400 0.155 0.000 2.144 122 D HA -0.122 4.518 4.640 0.000 0.000 0.199 122 D C 2.893 179.111 176.300 -0.138 0.000 0.984 122 D CA 1.479 55.361 54.000 -0.197 0.000 0.834 122 D CB -0.310 40.331 40.800 -0.265 0.000 0.955 122 D HN 0.342 nan 8.370 nan 0.000 0.465 123 V N -1.195 118.766 119.914 0.079 0.000 3.305 123 V HA -0.054 4.066 4.120 0.000 0.000 0.269 123 V C 1.143 177.324 176.094 0.145 0.000 1.157 123 V CA 1.170 63.558 62.300 0.148 0.000 1.157 123 V CB -0.849 31.101 31.823 0.212 0.000 0.772 123 V HN -0.053 nan 8.190 nan 0.000 0.498 124 N N -0.039 118.769 118.700 0.180 0.000 2.412 124 N HA 0.040 4.780 4.740 0.000 0.000 0.184 124 N C 0.890 176.561 175.510 0.269 0.000 1.101 124 N CA 0.150 53.354 53.050 0.256 0.000 0.881 124 N CB 0.025 38.707 38.487 0.325 0.000 0.969 124 N HN 0.421 nan 8.380 nan 0.000 0.459 125 Q N 0.953 120.729 119.800 -0.040 0.000 2.349 125 Q HA 0.186 4.527 4.340 0.000 0.000 0.254 125 Q C -1.923 173.985 176.000 -0.154 0.000 0.980 125 Q CA -2.074 53.441 55.803 -0.480 0.000 0.924 125 Q CB 1.320 29.301 28.738 -1.261 0.000 1.209 125 Q HN 0.091 nan 8.270 nan 0.000 0.445 126 P HA -0.238 nan 4.420 nan 0.000 0.219 126 P C 1.104 178.457 177.300 0.089 0.000 1.158 126 P CA 1.936 65.064 63.100 0.046 0.000 0.895 126 P CB 0.105 31.828 31.700 0.039 0.000 0.792 127 M N -2.620 116.970 119.600 -0.017 0.000 2.213 127 M HA -0.197 4.284 4.480 0.000 0.000 0.263 127 M C 2.134 178.485 176.300 0.084 0.000 1.062 127 M CA 1.568 56.898 55.300 0.050 0.000 1.105 127 M CB -0.845 31.628 32.600 -0.212 0.000 1.385 127 M HN 0.143 nan 8.290 nan 0.000 0.417 128 H N -0.788 118.235 119.070 -0.078 0.000 2.470 128 H HA 0.108 4.665 4.556 0.000 0.000 0.289 128 H C 1.864 177.242 175.328 0.083 0.000 1.033 128 H CA 1.314 57.270 56.048 -0.154 0.000 1.331 128 H CB 0.252 29.779 29.762 -0.392 0.000 1.414 128 H HN 0.381 nan 8.280 nan 0.000 0.545 129 A N 0.285 123.193 122.820 0.148 0.000 2.251 129 A HA 0.359 4.679 4.320 0.000 0.000 0.209 129 A C 1.877 179.455 177.584 -0.010 0.000 1.187 129 A CA 0.730 52.829 52.037 0.103 0.000 0.823 129 A CB 0.128 19.177 19.000 0.081 0.000 0.846 129 A HN 0.323 nan 8.150 nan 0.000 0.486 130 A N -0.909 121.886 122.820 -0.043 0.000 2.603 130 A HA 0.401 4.721 4.320 0.000 0.000 0.277 130 A C 0.478 178.016 177.584 -0.077 0.000 1.158 130 A CA 0.208 52.099 52.037 -0.243 0.000 0.962 130 A CB -0.575 17.909 19.000 -0.861 0.000 1.189 130 A HN 0.493 nan 8.150 nan 0.000 0.552 131 N N -1.374 117.411 118.700 0.143 0.000 2.725 131 N HA -0.218 4.522 4.740 0.000 0.000 0.249 131 N C -0.493 175.046 175.510 0.049 0.000 1.103 131 N CA 0.627 53.757 53.050 0.134 0.000 0.707 131 N CB -1.350 37.168 38.487 0.051 0.000 1.043 131 N HN 0.577 nan 8.380 nan 0.000 0.553 132 F N 2.029 122.001 119.950 0.036 0.000 2.350 132 F HA 0.324 4.851 4.527 0.001 0.000 0.365 132 F C 1.064 176.935 175.800 0.118 0.000 1.122 132 F CA -0.242 57.788 58.000 0.050 0.000 1.139 132 F CB 0.463 39.564 39.000 0.168 0.000 1.220 132 F HN 0.049 nan 8.300 nan 0.000 0.499 133 T N 1.290 115.592 114.554 -0.420 0.000 2.893 133 T HA 0.201 4.551 4.350 0.000 0.000 0.279 133 T C 1.062 175.471 174.700 -0.485 0.000 0.991 133 T CA -0.722 61.098 62.100 -0.468 0.000 0.950 133 T CB 1.060 69.366 68.868 -0.936 0.000 1.223 133 T HN 0.678 nan 8.240 nan 0.000 0.585 134 N N -0.703 117.701 118.700 -0.494 0.000 2.512 134 N HA 0.026 4.766 4.740 0.000 0.000 0.183 134 N C 1.306 176.665 175.510 -0.251 0.000 1.073 134 N CA 0.289 53.159 53.050 -0.300 0.000 0.911 134 N CB -0.146 38.171 38.487 -0.283 0.000 0.964 134 N HN 0.536 nan 8.380 nan 0.000 0.447 135 L N -0.225 120.811 121.223 -0.313 0.000 2.616 135 L HA 0.177 4.517 4.340 0.000 0.000 0.229 135 L C 0.527 177.253 176.870 -0.240 0.000 1.110 135 L CA -0.157 54.556 54.840 -0.212 0.000 0.884 135 L CB 0.364 42.323 42.059 -0.166 0.000 1.115 135 L HN -0.068 nan 8.230 nan 0.000 0.481 136 S N -0.533 114.897 115.700 -0.449 0.000 2.585 136 S HA 0.095 4.565 4.470 0.000 0.000 0.273 136 S C -0.486 173.913 174.600 -0.335 0.000 1.339 136 S CA -0.246 57.649 58.200 -0.508 0.000 1.028 136 S CB 0.509 63.074 63.200 -1.059 0.000 0.906 136 S HN 0.070 nan 8.310 nan 0.000 0.528 137 Y N 3.969 124.152 120.300 -0.196 0.000 2.377 137 Y HA 0.309 4.860 4.550 0.000 0.000 0.330 137 Y C -2.425 173.544 175.900 0.115 0.000 1.108 137 Y CA -2.196 55.880 58.100 -0.040 0.000 1.308 137 Y CB 0.232 38.681 38.460 -0.019 0.000 1.216 137 Y HN 0.385 nan 8.280 nan 0.000 0.518 138 P HA 0.135 nan 4.420 nan 0.000 0.281 138 P C -1.547 175.676 177.300 -0.129 0.000 1.252 138 P CA -0.463 62.240 63.100 -0.662 0.000 0.778 138 P CB 0.687 32.044 31.700 -0.573 0.000 0.895 139 Q N 1.710 121.519 119.800 0.016 0.000 2.364 139 Q HA 0.432 4.772 4.340 0.000 0.000 0.267 139 Q C 1.337 177.406 176.000 0.115 0.000 0.999 139 Q CA 0.253 56.072 55.803 0.026 0.000 0.886 139 Q CB -0.328 28.439 28.738 0.047 0.000 1.243 139 Q HN 0.766 nan 8.270 nan 0.000 0.415 140 G N 0.787 109.630 108.800 0.072 0.000 2.241 140 G HA2 -0.363 3.597 3.960 0.000 0.000 0.244 140 G HA3 -0.363 3.597 3.960 0.000 0.000 0.244 140 G C 0.412 175.365 174.900 0.088 0.000 0.998 140 G CA 0.204 45.397 45.100 0.155 0.000 0.621 140 G HN 0.597 nan 8.290 nan 0.000 0.519 141 F N 1.396 121.092 119.950 -0.424 0.000 2.134 141 F HA 0.055 4.582 4.527 0.000 0.000 0.299 141 F C 2.157 177.789 175.800 -0.281 0.000 1.097 141 F CA 2.189 59.614 58.000 -0.959 0.000 1.264 141 F CB -0.760 37.624 39.000 -1.026 0.000 1.001 141 F HN 0.469 nan 8.300 nan 0.000 0.479 142 H N -0.538 118.412 119.070 -0.199 0.000 2.289 142 H HA -0.186 4.371 4.556 0.001 0.000 0.296 142 H C 2.527 177.787 175.328 -0.113 0.000 1.091 142 H CA 2.332 58.285 56.048 -0.159 0.000 1.274 142 H CB -0.139 29.597 29.762 -0.043 0.000 1.364 142 H HN 0.339 nan 8.280 nan 0.000 0.490 143 S N -0.095 115.710 115.700 0.174 0.000 2.387 143 S HA -0.092 4.378 4.470 0.000 0.000 0.226 143 S C 1.970 176.658 174.600 0.146 0.000 1.026 143 S CA 0.935 59.221 58.200 0.144 0.000 0.972 143 S CB -0.072 63.171 63.200 0.072 0.000 0.814 143 S HN 0.405 nan 8.310 nan 0.000 0.477 144 K N -0.111 120.388 120.400 0.164 0.000 2.148 144 K HA -0.056 4.264 4.320 0.000 0.000 0.204 144 K C 2.008 178.836 176.600 0.379 0.000 1.050 144 K CA 1.338 57.811 56.287 0.311 0.000 0.942 144 K CB -0.336 32.462 32.500 0.497 0.000 0.724 144 K HN 0.556 nan 8.250 nan 0.000 0.446 145 Y N 2.341 122.644 120.300 0.005 0.000 2.133 145 Y HA -0.163 4.387 4.550 0.000 0.000 0.287 145 Y C 1.671 177.682 175.900 0.186 0.000 1.134 145 Y CA 1.533 59.675 58.100 0.070 0.000 1.133 145 Y CB -0.125 38.020 38.460 -0.525 0.000 0.987 145 Y HN 0.041 nan 8.280 nan 0.000 0.502 146 E N -0.019 120.103 120.200 -0.129 0.000 2.204 146 E HA -0.196 4.154 4.350 0.000 0.000 0.195 146 E C 1.779 178.352 176.600 -0.044 0.000 0.990 146 E CA 1.212 57.517 56.400 -0.159 0.000 0.821 146 E CB -0.285 29.418 29.700 0.005 0.000 0.750 146 E HN 0.688 nan 8.360 nan 0.000 0.477 147 N N 0.075 118.816 118.700 0.069 0.000 2.207 147 N HA -0.109 4.631 4.740 0.000 0.000 0.182 147 N C 1.671 177.234 175.510 0.089 0.000 1.020 147 N CA 0.450 53.558 53.050 0.096 0.000 0.858 147 N CB -0.119 38.466 38.487 0.164 0.000 0.991 147 N HN 0.065 nan 8.380 nan 0.000 0.427 148 F N 2.018 121.986 119.950 0.030 0.000 2.171 148 F HA -0.114 4.413 4.527 0.000 0.000 0.300 148 F C 1.859 177.601 175.800 -0.097 0.000 1.090 148 F CA 0.837 58.839 58.000 0.004 0.000 1.293 148 F CB -0.491 38.567 39.000 0.097 0.000 1.013 148 F HN -0.228 nan 8.300 nan 0.000 0.486 149 V N 0.805 120.442 119.914 -0.462 0.000 2.392 149 V HA -0.314 3.806 4.120 0.000 0.000 0.249 149 V C 2.128 177.917 176.094 -0.508 0.000 1.059 149 V CA 2.260 64.213 62.300 -0.580 0.000 1.051 149 V CB -0.765 30.828 31.823 -0.384 0.000 0.658 149 V HN 0.332 nan 8.190 nan 0.000 0.455 150 D N 0.235 120.425 120.400 -0.349 0.000 2.218 150 D HA -0.126 4.515 4.640 0.000 0.000 0.204 150 D C 2.309 178.418 176.300 -0.318 0.000 0.976 150 D CA 1.917 55.729 54.000 -0.312 0.000 0.853 150 D CB -0.115 40.589 40.800 -0.161 0.000 0.939 150 D HN 0.660 nan 8.370 nan 0.000 0.481 151 T N -1.017 113.347 114.554 -0.316 0.000 3.055 151 T HA -0.036 4.315 4.350 0.000 0.000 0.265 151 T C 1.824 176.342 174.700 -0.304 0.000 1.111 151 T CA 0.420 62.370 62.100 -0.251 0.000 1.118 151 T CB -0.144 68.634 68.868 -0.151 0.000 0.909 151 T HN 0.245 nan 8.240 nan 0.000 0.501 152 I N -1.701 118.607 120.570 -0.437 0.000 4.240 152 I HA 0.409 4.580 4.170 0.000 0.000 0.331 152 I C 1.794 177.751 176.117 -0.267 0.000 1.381 152 I CA -0.711 60.396 61.300 -0.321 0.000 1.136 152 I CB 0.113 37.924 38.000 -0.316 0.000 1.137 152 I HN 0.045 nan 8.210 nan 0.000 0.411 153 K N 0.872 120.997 120.400 -0.458 0.000 2.103 153 K HA -0.171 4.149 4.320 0.000 0.000 0.207 153 K C 1.028 177.287 176.600 -0.568 0.000 1.048 153 K CA 1.973 57.859 56.287 -0.668 0.000 0.930 153 K CB -0.672 31.033 32.500 -1.324 0.000 0.716 153 K HN 0.271 nan 8.250 nan 0.000 0.444 154 D N 1.131 121.290 120.400 -0.402 0.000 2.311 154 D HA -0.099 4.541 4.640 0.000 0.000 0.212 154 D C 1.138 177.375 176.300 -0.104 0.000 0.972 154 D CA 0.650 54.614 54.000 -0.061 0.000 0.887 154 D CB -0.138 40.642 40.800 -0.033 0.000 0.915 154 D HN 0.340 nan 8.370 nan 0.000 0.497 155 N N -0.098 118.392 118.700 -0.350 0.000 2.515 155 N HA -0.095 4.645 4.740 0.000 0.000 0.185 155 N C -0.021 174.990 175.510 -0.832 0.000 1.109 155 N CA 0.389 53.066 53.050 -0.621 0.000 0.903 155 N CB 0.219 38.170 38.487 -0.893 0.000 0.969 155 N HN 0.339 nan 8.380 nan 0.000 0.450 156 Y N 0.666 120.979 120.300 0.022 0.000 2.617 156 Y HA 0.342 4.892 4.550 0.000 0.000 0.328 156 Y C -0.081 175.934 175.900 0.193 0.000 0.946 156 Y CA -0.650 57.488 58.100 0.064 0.000 1.241 156 Y CB 0.076 38.535 38.460 -0.002 0.000 1.226 156 Y HN -0.336 nan 8.280 nan 0.000 0.582 157 K N 0.691 121.229 120.400 0.230 0.000 2.205 157 K HA 0.437 4.757 4.320 0.000 0.000 0.279 157 K C -0.322 176.290 176.600 0.020 0.000 1.027 157 K CA -0.693 55.672 56.287 0.129 0.000 0.932 157 K CB 1.797 34.329 32.500 0.054 0.000 1.032 157 K HN -0.043 nan 8.250 nan 0.000 0.466 158 V N 3.084 122.965 119.914 -0.054 0.000 2.455 158 V HA 0.002 4.122 4.120 0.000 0.000 0.273 158 V C 1.046 177.096 176.094 -0.074 0.000 1.045 158 V CA 0.026 62.284 62.300 -0.070 0.000 0.976 158 V CB 0.765 32.512 31.823 -0.127 0.000 0.993 158 V HN 0.964 nan 8.190 nan 0.000 0.475 159 T N -0.196 114.330 114.554 -0.047 0.000 3.251 159 T HA 0.306 4.657 4.350 0.000 0.000 0.259 159 T C -0.095 174.588 174.700 -0.028 0.000 0.998 159 T CA -0.417 61.659 62.100 -0.039 0.000 0.905 159 T CB -0.531 68.321 68.868 -0.027 0.000 1.067 159 T HN 0.813 nan 8.240 nan 0.000 0.569 160 D N -1.094 119.286 120.400 -0.032 0.000 2.566 160 D HA 0.539 5.179 4.640 0.000 0.000 0.254 160 D C 0.705 177.006 176.300 0.002 0.000 1.090 160 D CA -1.013 52.981 54.000 -0.009 0.000 1.034 160 D CB 0.690 41.486 40.800 -0.006 0.000 1.434 160 D HN -0.040 nan 8.370 nan 0.000 0.509 161 G N -0.733 108.099 108.800 0.054 0.000 3.518 161 G HA2 0.127 4.087 3.960 0.000 0.000 0.273 161 G HA3 0.127 4.087 3.960 0.000 0.000 0.273 161 G C -0.552 174.482 174.900 0.223 0.000 1.199 161 G CA -0.609 44.572 45.100 0.134 0.000 0.899 161 G HN 0.446 nan 8.290 nan 0.000 0.533 162 N N 0.834 119.562 118.700 0.046 0.000 2.678 162 N HA 0.461 5.202 4.740 0.000 0.000 0.231 162 N C 0.703 175.937 175.510 -0.461 0.000 1.038 162 N CA -0.288 52.730 53.050 -0.055 0.000 0.932 162 N CB 1.594 40.066 38.487 -0.025 0.000 1.176 162 N HN 0.201 nan 8.380 nan 0.000 0.511 163 G N 0.258 108.440 108.800 -1.030 0.000 2.522 163 G HA2 0.184 4.144 3.960 0.000 0.000 0.304 163 G HA3 0.184 4.144 3.960 0.000 0.000 0.304 163 G C -0.728 173.377 174.900 -1.324 0.000 1.210 163 G CA -0.371 43.928 45.100 -1.334 0.000 0.960 163 G HN 0.418 nan 8.290 nan 0.000 0.497 164 Y N 0.471 120.343 120.300 -0.714 0.000 2.623 164 Y HA 0.212 4.762 4.550 0.000 0.000 0.341 164 Y C 0.189 176.096 175.900 0.011 0.000 1.292 164 Y CA -1.681 56.189 58.100 -0.383 0.000 1.840 164 Y CB -0.812 37.338 38.460 -0.517 0.000 1.865 164 Y HN 0.333 nan 8.280 nan 0.000 0.440 165 W N 1.865 123.405 121.300 0.399 0.000 2.264 165 W HA 0.080 4.740 4.660 0.000 0.000 0.331 165 W C 0.780 177.559 176.519 0.434 0.000 1.364 165 W CA -0.462 57.119 57.345 0.394 0.000 1.253 165 W CB 0.041 29.652 29.460 0.253 0.000 1.215 165 W HN 0.536 nan 8.180 nan 0.000 0.561 166 N N 1.358 120.537 118.700 0.798 0.000 2.716 166 N HA -0.298 4.443 4.740 0.000 0.000 0.250 166 N C 0.544 176.273 175.510 0.365 0.000 1.033 166 N CA 0.942 54.367 53.050 0.626 0.000 0.727 166 N CB -1.227 37.503 38.487 0.405 0.000 0.950 166 N HN 0.685 nan 8.380 nan 0.000 0.541 167 W N 0.531 121.797 121.300 -0.057 0.000 2.318 167 W HA -0.097 4.563 4.660 0.000 0.000 0.313 167 W C 0.967 177.152 176.519 -0.557 0.000 1.221 167 W CA 1.584 58.662 57.345 -0.444 0.000 1.266 167 W CB 0.166 29.194 29.460 -0.720 0.000 1.150 167 W HN 0.019 nan 8.180 nan 0.000 0.496 168 K N -1.431 118.425 120.400 -0.906 0.000 2.296 168 K HA 0.451 4.771 4.320 0.000 0.000 0.243 168 K C 0.824 177.359 176.600 -0.109 0.000 1.082 168 K CA -0.018 55.836 56.287 -0.722 0.000 0.929 168 K CB -0.384 31.485 32.500 -1.053 0.000 1.353 168 K HN -0.019 nan 8.250 nan 0.000 0.536 169 G N -0.070 108.733 108.800 0.006 0.000 2.394 169 G HA2 -0.028 3.933 3.960 0.000 0.000 0.256 169 G HA3 -0.028 3.933 3.960 0.000 0.000 0.256 169 G C 0.667 175.778 174.900 0.352 0.000 1.504 169 G CA 0.897 46.088 45.100 0.152 0.000 1.051 169 G HN 0.530 nan 8.290 nan 0.000 0.550 170 T N -2.858 111.823 114.554 0.211 0.000 3.054 170 T HA 0.155 4.506 4.350 0.000 0.000 0.255 170 T C 0.669 175.412 174.700 0.072 0.000 1.035 170 T CA -0.037 62.157 62.100 0.158 0.000 0.941 170 T CB -0.194 68.718 68.868 0.073 0.000 1.026 170 T HN 0.430 nan 8.240 nan 0.000 0.533 171 N N 2.856 121.617 118.700 0.102 0.000 2.408 171 N HA 0.184 4.924 4.740 0.000 0.000 0.257 171 N C -1.465 174.068 175.510 0.040 0.000 1.064 171 N CA -2.155 50.913 53.050 0.030 0.000 0.952 171 N CB 1.585 40.096 38.487 0.040 0.000 1.093 171 N HN -0.068 nan 8.380 nan 0.000 0.490 172 P HA -0.220 nan 4.420 nan 0.000 0.217 172 P C 0.425 177.779 177.300 0.089 0.000 1.148 172 P CA 1.421 64.327 63.100 -0.324 0.000 0.828 172 P CB 0.282 31.419 31.700 -0.937 0.000 0.783 173 E N 0.192 120.416 120.200 0.040 0.000 2.118 173 E HA -0.195 4.156 4.350 0.000 0.000 0.195 173 E C 2.096 178.770 176.600 0.123 0.000 0.992 173 E CA 0.998 57.427 56.400 0.049 0.000 0.804 173 E CB -0.262 29.433 29.700 -0.008 0.000 0.741 173 E HN 0.477 nan 8.360 nan 0.000 0.458 174 E N -0.333 119.966 120.200 0.165 0.000 2.153 174 E HA -0.181 4.169 4.350 0.000 0.000 0.194 174 E C 1.708 178.410 176.600 0.169 0.000 0.988 174 E CA 0.839 57.320 56.400 0.135 0.000 0.811 174 E CB -0.070 29.670 29.700 0.067 0.000 0.746 174 E HN 0.359 nan 8.360 nan 0.000 0.466 175 W N 0.683 122.053 121.300 0.117 0.000 2.381 175 W HA -0.028 4.633 4.660 0.001 0.000 0.301 175 W C 2.025 178.681 176.519 0.228 0.000 1.205 175 W CA 0.492 57.990 57.345 0.255 0.000 1.285 175 W CB -0.378 29.326 29.460 0.407 0.000 1.133 175 W HN 0.022 nan 8.180 nan 0.000 0.521 176 I N -1.033 119.743 120.570 0.345 0.000 2.252 176 I HA -0.309 3.862 4.170 0.000 0.000 0.245 176 I C 2.417 178.636 176.117 0.171 0.000 1.102 176 I CA 1.822 63.229 61.300 0.179 0.000 1.385 176 I CB -0.726 37.302 38.000 0.046 0.000 1.064 176 I HN 0.005 nan 8.210 nan 0.000 0.414 177 H N 1.030 120.137 119.070 0.061 0.000 2.293 177 H HA -0.105 4.451 4.556 0.000 0.000 0.300 177 H C 2.232 177.657 175.328 0.161 0.000 1.082 177 H CA 1.925 58.065 56.048 0.153 0.000 1.308 177 H CB -0.558 29.269 29.762 0.109 0.000 1.375 177 H HN 0.220 nan 8.280 nan 0.000 0.495 178 G N -0.106 108.728 108.800 0.056 0.000 2.442 178 G HA2 -0.299 3.662 3.960 0.000 0.000 0.219 178 G HA3 -0.299 3.662 3.960 0.000 0.000 0.219 178 G C 1.871 176.880 174.900 0.181 0.000 1.141 178 G CA 1.027 46.054 45.100 -0.120 0.000 0.763 178 G HN 0.631 nan 8.290 nan 0.000 0.554 179 A N 0.941 123.999 122.820 0.396 0.000 1.929 179 A HA 0.383 4.703 4.320 0.000 0.000 0.216 179 A C 2.783 180.504 177.584 0.228 0.000 1.176 179 A CA 2.002 54.283 52.037 0.407 0.000 0.628 179 A CB -0.633 18.566 19.000 0.331 0.000 0.816 179 A HN 0.741 nan 8.150 nan 0.000 0.444 180 A N -0.489 122.439 122.820 0.179 0.000 1.930 180 A HA 0.047 4.368 4.320 0.000 0.000 0.217 180 A C 2.184 179.799 177.584 0.052 0.000 1.175 180 A CA 1.596 53.726 52.037 0.155 0.000 0.627 180 A CB -0.838 18.340 19.000 0.297 0.000 0.815 180 A HN 0.346 nan 8.150 nan 0.000 0.443 181 V N -0.264 119.624 119.914 -0.043 0.000 2.332 181 V HA -0.246 3.874 4.120 0.000 0.000 0.248 181 V C 2.563 178.664 176.094 0.011 0.000 1.055 181 V CA 2.126 64.377 62.300 -0.082 0.000 1.038 181 V CB -0.756 30.969 31.823 -0.164 0.000 0.651 181 V HN 0.385 nan 8.190 nan 0.000 0.450 182 V N 0.129 120.090 119.914 0.078 0.000 2.358 182 V HA -0.182 3.938 4.120 0.000 0.000 0.246 182 V C 2.640 178.790 176.094 0.094 0.000 1.047 182 V CA 1.834 64.197 62.300 0.105 0.000 1.035 182 V CB -1.025 30.903 31.823 0.174 0.000 0.658 182 V HN 0.551 nan 8.190 nan 0.000 0.452 183 A N -0.225 122.658 122.820 0.105 0.000 1.930 183 A HA -0.213 4.107 4.320 0.000 0.000 0.217 183 A C 2.319 179.954 177.584 0.086 0.000 1.175 183 A CA 1.905 54.005 52.037 0.104 0.000 0.627 183 A CB -0.427 18.645 19.000 0.119 0.000 0.815 183 A HN 0.506 nan 8.150 nan 0.000 0.443 184 K N -0.382 120.053 120.400 0.058 0.000 2.148 184 K HA -0.163 4.157 4.320 0.000 0.000 0.204 184 K C 2.105 178.744 176.600 0.065 0.000 1.050 184 K CA 1.406 57.713 56.287 0.033 0.000 0.942 184 K CB -0.162 32.319 32.500 -0.032 0.000 0.724 184 K HN 0.619 nan 8.250 nan 0.000 0.446 185 Q N 0.222 120.054 119.800 0.054 0.000 2.124 185 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 185 Q C 0.771 176.809 176.000 0.064 0.000 0.977 185 Q CA 1.412 57.246 55.803 0.052 0.000 0.850 185 Q CB 0.173 28.936 28.738 0.041 0.000 0.901 185 Q HN 0.359 nan 8.270 nan 0.000 0.429 186 D N -0.765 119.677 120.400 0.070 0.000 2.340 186 D HA -0.074 4.566 4.640 0.000 0.000 0.220 186 D C 1.020 177.341 176.300 0.036 0.000 1.039 186 D CA 0.096 54.124 54.000 0.048 0.000 0.866 186 D CB -0.024 40.806 40.800 0.049 0.000 0.913 186 D HN 0.256 nan 8.370 nan 0.000 0.523 187 Y N 2.782 123.042 120.300 -0.067 0.000 2.081 187 Y HA -0.330 4.220 4.550 0.001 0.000 0.280 187 Y C 2.416 178.232 175.900 -0.140 0.000 1.163 187 Y CA 2.197 60.226 58.100 -0.117 0.000 1.135 187 Y CB -0.428 37.973 38.460 -0.099 0.000 0.970 187 Y HN 0.011 nan 8.280 nan 0.000 0.498 188 S N -0.807 114.818 115.700 -0.125 0.000 2.419 188 S HA -0.136 4.334 4.470 0.000 0.000 0.235 188 S C 2.194 176.657 174.600 -0.229 0.000 1.019 188 S CA 0.974 59.042 58.200 -0.220 0.000 0.982 188 S CB -1.405 61.760 63.200 -0.059 0.000 0.789 188 S HN 0.568 nan 8.310 nan 0.000 0.490 189 G N 0.502 109.210 108.800 -0.155 0.000 2.776 189 G HA2 0.244 4.204 3.960 0.000 0.000 0.209 189 G HA3 0.244 4.204 3.960 0.000 0.000 0.209 189 G C 1.131 175.944 174.900 -0.145 0.000 1.145 189 G CA 0.635 45.669 45.100 -0.110 0.000 0.791 189 G HN 0.621 nan 8.290 nan 0.000 0.530 190 I N -1.017 119.382 120.570 -0.284 0.000 3.873 190 I HA 0.143 4.313 4.170 0.000 0.000 0.284 190 I C -0.177 175.692 176.117 -0.413 0.000 1.186 190 I CA 0.233 61.337 61.300 -0.327 0.000 1.362 190 I CB 0.954 38.664 38.000 -0.484 0.000 1.432 190 I HN -0.225 nan 8.210 nan 0.000 0.454 191 V N 4.784 124.280 119.914 -0.697 0.000 2.328 191 V HA 0.388 4.509 4.120 0.000 0.000 0.278 191 V C -0.635 175.099 176.094 -0.599 0.000 1.021 191 V CA -0.357 61.486 62.300 -0.761 0.000 0.838 191 V CB 0.481 31.549 31.823 -1.259 0.000 0.999 191 V HN 0.486 nan 8.190 nan 0.000 0.447 192 N N 1.807 120.232 118.700 -0.458 0.000 2.927 192 N HA 0.244 4.984 4.740 0.000 0.000 0.248 192 N C -0.293 175.000 175.510 -0.362 0.000 1.443 192 N CA -0.828 52.016 53.050 -0.343 0.000 0.870 192 N CB 1.653 39.968 38.487 -0.287 0.000 1.444 192 N HN 0.197 nan 8.380 nan 0.000 0.519 193 D N 0.491 120.722 120.400 -0.283 0.000 2.172 193 D HA -0.175 4.465 4.640 0.000 0.000 0.196 193 D C 1.109 177.140 176.300 -0.448 0.000 0.999 193 D CA 1.606 55.434 54.000 -0.287 0.000 0.856 193 D CB -0.249 40.434 40.800 -0.195 0.000 0.934 193 D HN 0.511 nan 8.370 nan 0.000 0.453 194 N N -0.164 118.190 118.700 -0.577 0.000 2.039 194 N HA -0.137 4.603 4.740 0.000 0.000 0.193 194 N C 2.023 176.761 175.510 -1.288 0.000 1.044 194 N CA 1.981 54.383 53.050 -1.081 0.000 0.847 194 N CB -0.072 37.754 38.487 -1.102 0.000 1.030 194 N HN 0.222 nan 8.380 nan 0.000 0.422 195 T N -0.204 113.861 114.554 -0.816 0.000 2.759 195 T HA -0.113 4.237 4.350 0.000 0.000 0.269 195 T C 1.603 175.900 174.700 -0.670 0.000 1.042 195 T CA 1.086 62.868 62.100 -0.529 0.000 1.140 195 T CB -0.259 68.382 68.868 -0.378 0.000 0.864 195 T HN 0.152 nan 8.240 nan 0.000 0.455 196 K N 1.117 121.100 120.400 -0.694 0.000 2.002 196 K HA -0.109 4.211 4.320 0.000 0.000 0.209 196 K C 2.318 178.656 176.600 -0.436 0.000 1.048 196 K CA 1.797 57.699 56.287 -0.641 0.000 0.930 196 K CB -0.401 31.807 32.500 -0.487 0.000 0.714 196 K HN 0.389 nan 8.250 nan 0.000 0.438 197 D N 0.006 120.155 120.400 -0.418 0.000 2.092 197 D HA -0.187 4.453 4.640 0.000 0.000 0.193 197 D C 1.624 177.817 176.300 -0.179 0.000 0.994 197 D CA 1.227 55.046 54.000 -0.303 0.000 0.828 197 D CB 0.032 40.625 40.800 -0.344 0.000 0.963 197 D HN 0.228 nan 8.370 nan 0.000 0.450 198 W N 0.027 121.234 121.300 -0.154 0.000 2.374 198 W HA -0.057 4.603 4.660 0.000 0.000 0.288 198 W C 2.157 178.677 176.519 0.003 0.000 1.218 198 W CA -0.009 57.304 57.345 -0.053 0.000 1.245 198 W CB -1.610 28.003 29.460 0.255 0.000 1.126 198 W HN 0.068 nan 8.180 nan 0.000 0.545 199 F N 0.673 120.546 119.950 -0.128 0.000 2.234 199 F HA -0.154 4.373 4.527 0.000 0.000 0.299 199 F C 2.037 177.725 175.800 -0.187 0.000 1.087 199 F CA 1.387 59.163 58.000 -0.373 0.000 1.340 199 F CB -0.509 37.947 39.000 -0.908 0.000 1.031 199 F HN -0.324 nan 8.300 nan 0.000 0.500 200 V N 0.625 120.409 119.914 -0.217 0.000 2.323 200 V HA -0.254 3.867 4.120 0.000 0.000 0.244 200 V C 2.269 178.242 176.094 -0.201 0.000 1.041 200 V CA 2.100 64.266 62.300 -0.222 0.000 1.025 200 V CB -0.622 31.127 31.823 -0.124 0.000 0.656 200 V HN 0.225 nan 8.190 nan 0.000 0.451 201 K N 0.552 120.838 120.400 -0.189 0.000 2.211 201 K HA -0.017 4.304 4.320 0.000 0.000 0.203 201 K C 2.247 178.825 176.600 -0.037 0.000 1.050 201 K CA 1.170 57.340 56.287 -0.194 0.000 0.945 201 K CB -0.387 31.767 32.500 -0.575 0.000 0.732 201 K HN 0.443 nan 8.250 nan 0.000 0.451 202 A N 1.878 124.711 122.820 0.021 0.000 2.032 202 A HA -0.201 4.120 4.320 0.000 0.000 0.221 202 A C 2.375 179.966 177.584 0.011 0.000 1.165 202 A CA 1.843 53.959 52.037 0.131 0.000 0.645 202 A CB -0.658 18.485 19.000 0.239 0.000 0.807 202 A HN 0.345 nan 8.150 nan 0.000 0.453 203 A N -0.255 122.499 122.820 -0.109 0.000 1.892 203 A HA -0.081 4.239 4.320 0.000 0.000 0.218 203 A C 2.105 179.677 177.584 -0.020 0.000 1.188 203 A CA 2.431 54.411 52.037 -0.095 0.000 0.631 203 A CB -0.986 17.939 19.000 -0.125 0.000 0.822 203 A HN 1.255 nan 8.150 nan 0.000 0.447 204 V N -4.221 115.695 119.914 0.003 0.000 3.621 204 V HA 0.443 4.563 4.120 0.000 0.000 0.285 204 V C 0.578 176.707 176.094 0.059 0.000 1.346 204 V CA 0.584 62.900 62.300 0.027 0.000 1.104 204 V CB -0.111 31.726 31.823 0.022 0.000 0.913 204 V HN 0.394 nan 8.190 nan 0.000 0.432 205 S N 1.709 117.467 115.700 0.098 0.000 2.776 205 S HA 0.303 4.773 4.470 0.000 0.000 0.284 205 S C 0.921 175.575 174.600 0.090 0.000 1.160 205 S CA -0.222 58.047 58.200 0.116 0.000 1.051 205 S CB 1.709 65.049 63.200 0.234 0.000 1.037 205 S HN 0.524 nan 8.310 nan 0.000 0.485 206 Q N 3.344 123.161 119.800 0.028 0.000 2.234 206 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 206 Q C 1.190 177.160 176.000 -0.050 0.000 0.980 206 Q CA 1.379 57.181 55.803 -0.002 0.000 0.869 206 Q CB -0.369 28.358 28.738 -0.019 0.000 0.912 206 Q HN 0.793 nan 8.270 nan 0.000 0.436 207 E N 0.183 120.327 120.200 -0.094 0.000 2.110 207 E HA -0.152 4.198 4.350 0.000 0.000 0.193 207 E C 1.318 177.728 176.600 -0.316 0.000 0.988 207 E CA 0.996 57.256 56.400 -0.233 0.000 0.804 207 E CB -0.089 29.421 29.700 -0.316 0.000 0.745 207 E HN 0.524 nan 8.360 nan 0.000 0.458 208 Y N -0.039 120.217 120.300 -0.074 0.000 2.365 208 Y HA 0.077 4.627 4.550 0.001 0.000 0.293 208 Y C 2.286 178.212 175.900 0.043 0.000 1.119 208 Y CA 0.748 58.821 58.100 -0.045 0.000 1.203 208 Y CB -0.510 37.985 38.460 0.058 0.000 1.026 208 Y HN 0.069 nan 8.280 nan 0.000 0.549 209 A N 0.208 123.126 122.820 0.164 0.000 1.917 209 A HA -0.216 4.104 4.320 0.000 0.000 0.219 209 A C 1.895 179.251 177.584 -0.381 0.000 1.182 209 A CA 2.235 54.306 52.037 0.056 0.000 0.633 209 A CB -0.652 18.376 19.000 0.047 0.000 0.819 209 A HN 0.386 nan 8.150 nan 0.000 0.448 210 D N -0.847 119.387 120.400 -0.277 0.000 2.224 210 D HA -0.078 4.563 4.640 0.000 0.000 0.205 210 D C 1.869 177.961 176.300 -0.347 0.000 0.965 210 D CA 1.060 54.855 54.000 -0.342 0.000 0.852 210 D CB -0.140 40.523 40.800 -0.227 0.000 0.947 210 D HN 0.492 nan 8.370 nan 0.000 0.494 211 K N 0.835 121.064 120.400 -0.285 0.000 2.026 211 K HA -0.107 4.213 4.320 0.000 0.000 0.208 211 K C 2.342 178.919 176.600 -0.038 0.000 1.048 211 K CA 1.186 57.275 56.287 -0.330 0.000 0.929 211 K CB -0.111 32.009 32.500 -0.632 0.000 0.713 211 K HN 0.336 nan 8.250 nan 0.000 0.439 212 W N 0.666 122.083 121.300 0.195 0.000 2.436 212 W HA -0.070 4.591 4.660 0.001 0.000 0.284 212 W C 1.222 177.810 176.519 0.114 0.000 1.225 212 W CA 0.191 57.755 57.345 0.366 0.000 1.271 212 W CB -0.582 29.109 29.460 0.384 0.000 1.114 212 W HN -0.043 nan 8.180 nan 0.000 0.559 213 R N 1.177 121.183 120.500 -0.824 0.000 2.091 213 R HA -0.119 4.221 4.340 0.000 0.000 0.238 213 R C 2.769 178.853 176.300 -0.360 0.000 1.136 213 R CA 2.182 57.568 56.100 -1.190 0.000 0.959 213 R CB -0.774 28.580 30.300 -1.577 0.000 0.856 213 R HN 0.235 nan 8.270 nan 0.000 0.437 214 A N 0.926 123.636 122.820 -0.183 0.000 1.898 214 A HA -0.206 4.115 4.320 0.000 0.000 0.216 214 A C 2.023 179.668 177.584 0.102 0.000 1.181 214 A CA 1.542 53.575 52.037 -0.007 0.000 0.620 214 A CB -0.361 18.609 19.000 -0.051 0.000 0.819 214 A HN 0.269 nan 8.150 nan 0.000 0.442 215 E N 0.091 120.396 120.200 0.174 0.000 2.118 215 E HA -0.156 4.194 4.350 0.000 0.000 0.195 215 E C 1.779 178.510 176.600 0.219 0.000 0.992 215 E CA 1.889 58.445 56.400 0.259 0.000 0.804 215 E CB -0.304 29.683 29.700 0.478 0.000 0.741 215 E HN 0.562 nan 8.360 nan 0.000 0.458 216 V N -2.634 117.443 119.914 0.271 0.000 3.406 216 V HA 0.034 4.155 4.120 0.000 0.000 0.263 216 V C 1.847 178.115 176.094 0.290 0.000 1.172 216 V CA 1.274 63.742 62.300 0.280 0.000 1.140 216 V CB -0.358 31.719 31.823 0.424 0.000 0.784 216 V HN 0.103 nan 8.190 nan 0.000 0.467 217 T N 1.698 116.420 114.554 0.281 0.000 2.684 217 T HA -0.055 4.295 4.350 0.000 0.000 0.267 217 T C 0.044 174.765 174.700 0.034 0.000 1.036 217 T CA 2.472 64.704 62.100 0.219 0.000 1.148 217 T CB -1.228 67.796 68.868 0.260 0.000 0.863 217 T HN 0.498 nan 8.240 nan 0.000 0.436 218 P HA -0.074 nan 4.420 nan 0.000 0.214 218 P C 1.645 178.917 177.300 -0.047 0.000 1.163 218 P CA 0.968 64.068 63.100 0.000 0.000 0.889 218 P CB -0.098 31.629 31.700 0.045 0.000 0.790 219 M N -1.113 118.490 119.600 0.005 0.000 2.229 219 M HA -0.090 4.390 4.480 0.000 0.000 0.264 219 M C 1.680 177.986 176.300 0.009 0.000 1.063 219 M CA 1.919 57.224 55.300 0.009 0.000 1.114 219 M CB -1.560 31.053 32.600 0.021 0.000 1.387 219 M HN -0.188 nan 8.290 nan 0.000 0.420 220 T N -0.180 114.387 114.554 0.022 0.000 2.708 220 T HA -0.046 4.304 4.350 0.000 0.000 0.266 220 T C 1.734 176.298 174.700 -0.227 0.000 1.037 220 T CA 1.542 63.668 62.100 0.043 0.000 1.146 220 T CB -1.021 67.911 68.868 0.106 0.000 0.865 220 T HN 0.628 nan 8.240 nan 0.000 0.435 221 G N 1.490 109.945 108.800 -0.574 0.000 2.440 221 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 221 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 221 G C 1.492 176.198 174.900 -0.322 0.000 1.154 221 G CA 1.142 45.654 45.100 -0.980 0.000 0.767 221 G HN 0.474 nan 8.290 nan 0.000 0.552 222 K N 0.062 120.363 120.400 -0.165 0.000 2.057 222 K HA -0.073 4.248 4.320 0.000 0.000 0.207 222 K C 2.675 179.269 176.600 -0.008 0.000 1.049 222 K CA 0.672 56.932 56.287 -0.044 0.000 0.931 222 K CB -0.114 32.382 32.500 -0.007 0.000 0.714 222 K HN 0.055 nan 8.250 nan 0.000 0.440 223 R N 0.759 121.271 120.500 0.020 0.000 2.081 223 R HA -0.072 4.268 4.340 0.000 0.000 0.235 223 R C 2.418 178.741 176.300 0.039 0.000 1.131 223 R CA 1.009 57.170 56.100 0.101 0.000 0.960 223 R CB -0.696 29.754 30.300 0.251 0.000 0.856 223 R HN 0.310 nan 8.270 nan 0.000 0.436 224 L N 0.159 121.341 121.223 -0.069 0.000 2.046 224 L HA -0.145 4.195 4.340 0.000 0.000 0.208 224 L C 2.631 179.481 176.870 -0.034 0.000 1.077 224 L CA 1.300 56.054 54.840 -0.143 0.000 0.747 224 L CB -0.357 41.599 42.059 -0.173 0.000 0.896 224 L HN 0.157 nan 8.230 nan 0.000 0.432 225 M N -0.781 118.813 119.600 -0.011 0.000 2.117 225 M HA -0.211 4.269 4.480 0.000 0.000 0.262 225 M C 1.798 178.036 176.300 -0.105 0.000 1.065 225 M CA 1.496 56.779 55.300 -0.028 0.000 1.114 225 M CB -0.441 32.159 32.600 -0.000 0.000 1.361 225 M HN 0.200 nan 8.290 nan 0.000 0.408 226 D N 0.579 120.939 120.400 -0.067 0.000 2.117 226 D HA -0.093 4.548 4.640 0.000 0.000 0.197 226 D C 2.020 178.245 176.300 -0.124 0.000 0.987 226 D CA 1.623 55.576 54.000 -0.078 0.000 0.829 226 D CB -0.167 40.648 40.800 0.024 0.000 0.961 226 D HN 0.324 nan 8.370 nan 0.000 0.460 227 A N 0.979 123.759 122.820 -0.067 0.000 1.908 227 A HA -0.270 4.050 4.320 0.000 0.000 0.218 227 A C 2.136 179.651 177.584 -0.115 0.000 1.181 227 A CA 1.692 53.693 52.037 -0.060 0.000 0.627 227 A CB -0.657 18.304 19.000 -0.065 0.000 0.818 227 A HN 0.276 nan 8.150 nan 0.000 0.445 228 Q N -0.850 118.855 119.800 -0.157 0.000 2.079 228 Q HA -0.137 4.204 4.340 0.000 0.000 0.200 228 Q C 2.378 178.227 176.000 -0.252 0.000 0.974 228 Q CA 1.509 57.194 55.803 -0.197 0.000 0.840 228 Q CB -0.181 28.423 28.738 -0.222 0.000 0.898 228 Q HN 0.635 nan 8.270 nan 0.000 0.430 229 R N -0.019 120.246 120.500 -0.391 0.000 2.075 229 R HA -0.076 4.264 4.340 0.000 0.000 0.232 229 R C 2.416 178.398 176.300 -0.530 0.000 1.126 229 R CA 1.171 56.874 56.100 -0.662 0.000 0.963 229 R CB -0.481 29.087 30.300 -1.220 0.000 0.858 229 R HN 0.139 nan 8.270 nan 0.000 0.435 230 V N 0.701 120.421 119.914 -0.323 0.000 2.453 230 V HA -0.188 3.932 4.120 0.000 0.000 0.247 230 V C 1.722 177.930 176.094 0.190 0.000 1.048 230 V CA 2.159 64.446 62.300 -0.023 0.000 1.049 230 V CB -0.186 31.565 31.823 -0.120 0.000 0.672 230 V HN 0.333 nan 8.190 nan 0.000 0.457 231 T N 0.658 115.251 114.554 0.065 0.000 2.821 231 T HA -0.074 4.276 4.350 0.000 0.000 0.267 231 T C 2.012 176.828 174.700 0.194 0.000 1.046 231 T CA 1.556 63.736 62.100 0.133 0.000 1.139 231 T CB -0.504 68.392 68.868 0.047 0.000 0.871 231 T HN 0.675 nan 8.240 nan 0.000 0.454 232 A N 1.396 124.263 122.820 0.078 0.000 1.902 232 A HA 0.088 4.408 4.320 0.000 0.000 0.217 232 A C 2.617 180.390 177.584 0.314 0.000 1.181 232 A CA 1.855 53.971 52.037 0.131 0.000 0.623 232 A CB -1.304 17.654 19.000 -0.071 0.000 0.818 232 A HN 0.513 nan 8.150 nan 0.000 0.443 233 G N -2.400 106.561 108.800 0.268 0.000 2.443 233 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 233 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 233 G C 1.497 176.608 174.900 0.351 0.000 1.131 233 G CA 1.130 46.573 45.100 0.571 0.000 0.775 233 G HN 0.549 nan 8.290 nan 0.000 0.547 234 Y N 1.101 121.435 120.300 0.058 0.000 2.200 234 Y HA 0.050 4.600 4.550 0.000 0.000 0.290 234 Y C 2.539 178.476 175.900 0.061 0.000 1.137 234 Y CA 1.011 58.950 58.100 -0.267 0.000 1.163 234 Y CB -0.059 38.415 38.460 0.024 0.000 0.988 234 Y HN 0.159 nan 8.280 nan 0.000 0.518 235 I N -0.125 120.630 120.570 0.308 0.000 2.315 235 I HA -0.286 3.884 4.170 0.000 0.000 0.248 235 I C 2.331 178.701 176.117 0.421 0.000 1.117 235 I CA 1.603 63.087 61.300 0.307 0.000 1.404 235 I CB -0.367 37.836 38.000 0.338 0.000 1.071 235 I HN 0.239 nan 8.210 nan 0.000 0.419 236 Q N 1.276 121.322 119.800 0.410 0.000 2.119 236 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 236 Q C 2.064 178.236 176.000 0.287 0.000 0.972 236 Q CA 1.617 57.653 55.803 0.388 0.000 0.847 236 Q CB -0.309 28.697 28.738 0.447 0.000 0.903 236 Q HN 0.454 nan 8.270 nan 0.000 0.433 237 L N -0.674 120.656 121.223 0.177 0.000 2.046 237 L HA -0.053 4.287 4.340 0.000 0.000 0.208 237 L C 1.930 178.866 176.870 0.109 0.000 1.077 237 L CA 1.972 56.855 54.840 0.073 0.000 0.747 237 L CB -0.882 41.039 42.059 -0.230 0.000 0.896 237 L HN 0.498 nan 8.230 nan 0.000 0.432 238 W N -0.156 121.096 121.300 -0.080 0.000 2.333 238 W HA -0.285 4.375 4.660 0.000 0.000 0.316 238 W C 2.254 178.600 176.519 -0.287 0.000 1.215 238 W CA 2.182 59.323 57.345 -0.340 0.000 1.278 238 W CB -0.610 28.433 29.460 -0.696 0.000 1.154 238 W HN 0.192 nan 8.180 nan 0.000 0.486 239 F N 0.862 120.805 119.950 -0.011 0.000 2.171 239 F HA -0.213 4.314 4.527 0.001 0.000 0.300 239 F C 2.253 177.948 175.800 -0.176 0.000 1.090 239 F CA 2.061 59.967 58.000 -0.157 0.000 1.293 239 F CB -0.849 38.180 39.000 0.049 0.000 1.013 239 F HN -0.174 nan 8.300 nan 0.000 0.486 240 D N -0.977 119.464 120.400 0.068 0.000 2.224 240 D HA -0.089 4.551 4.640 0.000 0.000 0.205 240 D C 2.214 178.436 176.300 -0.130 0.000 0.965 240 D CA 1.381 55.382 54.000 0.001 0.000 0.852 240 D CB -0.385 40.437 40.800 0.037 0.000 0.947 240 D HN 0.220 nan 8.370 nan 0.000 0.494 241 T N -0.511 113.871 114.554 -0.286 0.000 2.809 241 T HA -0.088 4.263 4.350 0.000 0.000 0.260 241 T C 1.235 175.482 174.700 -0.755 0.000 1.039 241 T CA 0.805 62.574 62.100 -0.553 0.000 1.141 241 T CB -0.111 68.298 68.868 -0.766 0.000 0.869 241 T HN 0.180 nan 8.240 nan 0.000 0.437 242 Y N 0.363 120.377 120.300 -0.477 0.000 2.467 242 Y HA 0.444 4.994 4.550 0.001 0.000 0.250 242 Y C 2.152 177.934 175.900 -0.197 0.000 1.155 242 Y CA -1.037 56.795 58.100 -0.447 0.000 1.249 242 Y CB -0.077 37.868 38.460 -0.859 0.000 1.146 242 Y HN 0.200 nan 8.280 nan 0.000 0.524 243 G N -0.213 108.560 108.800 -0.046 0.000 3.094 243 G HA2 -0.031 3.929 3.960 0.000 0.000 0.208 243 G HA3 -0.031 3.929 3.960 0.000 0.000 0.208 243 G C -0.271 174.706 174.900 0.129 0.000 1.189 243 G CA 0.355 45.554 45.100 0.166 0.000 0.856 243 G HN 0.403 nan 8.290 nan 0.000 0.510 244 D N -1.549 118.894 120.400 0.072 0.000 2.835 244 D HA -0.157 4.483 4.640 0.000 0.000 0.230 244 D C 0.884 177.196 176.300 0.019 0.000 1.130 244 D CA 1.456 55.479 54.000 0.039 0.000 0.738 244 D CB -0.997 39.830 40.800 0.045 0.000 1.090 244 D HN 0.859 nan 8.370 nan 0.000 0.433 245 R N 0.000 120.501 120.500 0.001 0.000 2.786 245 R HA 0.000 4.340 4.340 0.000 0.000 0.208 245 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 245 R CB 0.000 30.303 30.300 0.005 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535