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 1oiq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GXXXXGVVYK ARNKLTGEVV ALKKIXXXXX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTXXXLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLXX DATA SEQUENCE XXXXXXXXXX XXXXTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.422 32.600 -0.296 0.000 1.302 2 E N 0.353 120.525 120.200 -0.047 0.000 2.347 2 E HA -0.090 4.287 4.350 0.046 0.000 0.196 2 E C 0.352 176.893 176.600 -0.100 0.000 1.008 2 E CA 1.475 57.839 56.400 -0.059 0.000 0.852 2 E CB -0.355 29.313 29.700 -0.053 0.000 0.783 2 E HN 0.604 nan 8.360 nan 0.000 0.505 3 N N 0.035 118.638 118.700 -0.161 0.000 2.398 3 N HA 0.130 4.898 4.740 0.046 0.000 0.188 3 N C -0.835 174.305 175.510 -0.617 0.000 1.122 3 N CA 0.255 53.079 53.050 -0.377 0.000 0.866 3 N CB -0.078 38.109 38.487 -0.499 0.000 0.970 3 N HN 0.065 nan 8.380 nan 0.000 0.462 4 F N 0.151 120.038 119.950 -0.104 0.000 2.556 4 F HA 0.350 4.905 4.527 0.047 0.000 0.314 4 F C -0.041 175.699 175.800 -0.099 0.000 1.106 4 F CA -1.109 56.829 58.000 -0.102 0.000 0.911 4 F CB 2.041 40.963 39.000 -0.130 0.000 1.190 4 F HN -0.184 nan 8.300 nan 0.000 0.448 5 Q N 4.197 124.063 119.800 0.110 0.000 2.394 5 Q HA 0.288 4.655 4.340 0.046 0.000 0.259 5 Q C -1.025 175.005 176.000 0.050 0.000 1.021 5 Q CA -0.786 55.043 55.803 0.043 0.000 0.805 5 Q CB 1.017 29.764 28.738 0.014 0.000 1.226 5 Q HN 0.608 nan 8.270 nan 0.000 0.476 6 K N 2.996 123.413 120.400 0.027 0.000 2.395 6 K HA 0.001 4.348 4.320 0.046 0.000 0.283 6 K C 0.891 177.550 176.600 0.098 0.000 1.068 6 K CA -0.296 56.033 56.287 0.072 0.000 1.039 6 K CB 0.858 33.378 32.500 0.034 0.000 0.924 6 K HN 0.478 nan 8.250 nan 0.000 0.468 7 V N 2.939 122.902 119.914 0.081 0.000 2.255 7 V HA -0.195 3.953 4.120 0.046 0.000 0.243 7 V C 0.804 176.935 176.094 0.062 0.000 1.038 7 V CA 1.459 63.782 62.300 0.038 0.000 1.008 7 V CB -0.591 31.211 31.823 -0.034 0.000 0.645 7 V HN 0.952 nan 8.190 nan 0.000 0.449 8 E N -1.360 118.886 120.200 0.077 0.000 2.409 8 E HA 0.520 4.897 4.350 0.046 0.000 0.280 8 E C -0.839 175.684 176.600 -0.127 0.000 1.079 8 E CA -0.611 55.799 56.400 0.016 0.000 0.840 8 E CB 1.337 31.031 29.700 -0.010 0.000 1.309 8 E HN 0.052 nan 8.360 nan 0.000 0.447 9 K N 1.478 121.712 120.400 -0.277 0.000 2.379 9 K HA 0.309 4.657 4.320 0.046 0.000 0.284 9 K C 0.301 176.767 176.600 -0.223 0.000 1.044 9 K CA 0.109 56.109 56.287 -0.479 0.000 0.974 9 K CB -0.088 32.175 32.500 -0.394 0.000 0.962 9 K HN 0.522 nan 8.250 nan 0.000 0.474 10 I N 0.451 120.909 120.570 -0.186 0.000 2.556 10 I HA 0.274 4.471 4.170 0.046 0.000 0.251 10 I C 1.212 177.293 176.117 -0.061 0.000 1.105 10 I CA 1.141 62.410 61.300 -0.050 0.000 1.436 10 I CB 0.654 38.671 38.000 0.029 0.000 1.139 10 I HN 0.894 nan 8.210 nan 0.000 0.438 17 V N -0.371 119.597 119.914 0.090 0.000 2.811 17 V HA 0.570 4.717 4.120 0.046 0.000 0.302 17 V C 0.017 176.215 176.094 0.173 0.000 1.063 17 V CA -0.155 62.214 62.300 0.115 0.000 1.088 17 V CB 1.239 33.162 31.823 0.167 0.000 0.982 17 V HN 0.723 nan 8.190 nan 0.000 0.485 18 V N 6.788 126.764 119.914 0.103 0.000 2.555 18 V HA 0.518 4.665 4.120 0.046 0.000 0.302 18 V C -1.071 175.076 176.094 0.088 0.000 1.038 18 V CA -0.651 61.733 62.300 0.141 0.000 0.887 18 V CB 1.527 33.392 31.823 0.069 0.000 0.991 18 V HN 0.817 nan 8.190 nan 0.000 0.434 19 Y N 2.073 122.405 120.300 0.054 0.000 2.425 19 Y HA 0.444 5.023 4.550 0.049 0.000 0.344 19 Y C 0.259 176.176 175.900 0.029 0.000 0.969 19 Y CA -0.854 57.267 58.100 0.034 0.000 1.052 19 Y CB 1.999 40.467 38.460 0.014 0.000 1.215 19 Y HN 0.526 nan 8.280 nan 0.000 0.451 20 K N 2.537 123.014 120.400 0.127 0.000 2.368 20 K HA 0.708 5.055 4.320 0.046 0.000 0.282 20 K C -0.935 175.665 176.600 0.001 0.000 1.035 20 K CA 0.039 56.313 56.287 -0.023 0.000 0.973 20 K CB 0.309 32.691 32.500 -0.197 0.000 0.957 20 K HN 0.805 nan 8.250 nan 0.000 0.474 21 A N 4.118 126.913 122.820 -0.042 0.000 2.594 21 A HA 0.523 4.870 4.320 0.046 0.000 0.291 21 A C -1.464 176.148 177.584 0.045 0.000 1.105 21 A CA -0.894 51.157 52.037 0.024 0.000 0.694 21 A CB 1.480 20.507 19.000 0.044 0.000 1.291 21 A HN 0.817 nan 8.150 nan 0.000 0.410 22 R N 1.477 122.037 120.500 0.100 0.000 2.437 22 R HA 0.280 4.647 4.340 0.046 0.000 0.310 22 R C -0.907 175.469 176.300 0.127 0.000 0.955 22 R CA -0.632 55.519 56.100 0.085 0.000 0.851 22 R CB 0.863 31.171 30.300 0.013 0.000 1.161 22 R HN 0.790 nan 8.270 nan 0.000 0.446 23 N N 3.914 122.673 118.700 0.098 0.000 2.423 23 N HA -0.060 4.708 4.740 0.046 0.000 0.275 23 N C 0.389 175.782 175.510 -0.195 0.000 1.283 23 N CA 0.536 53.473 53.050 -0.188 0.000 0.932 23 N CB 0.917 39.338 38.487 -0.110 0.000 1.185 23 N HN 0.648 nan 8.380 nan 0.000 0.483 24 K N 2.791 123.034 120.400 -0.262 0.000 2.286 24 K HA -0.117 4.230 4.320 0.046 0.000 0.203 24 K C 0.923 177.450 176.600 -0.122 0.000 1.045 24 K CA 1.173 57.369 56.287 -0.153 0.000 0.935 24 K CB 0.349 32.755 32.500 -0.158 0.000 0.737 24 K HN 0.567 nan 8.250 nan 0.000 0.460 25 L N -2.114 119.021 121.223 -0.146 0.000 2.691 25 L HA 0.088 4.456 4.340 0.046 0.000 0.185 25 L C 1.144 177.964 176.870 -0.083 0.000 1.081 25 L CA -0.211 54.565 54.840 -0.107 0.000 0.865 25 L CB -0.331 41.657 42.059 -0.119 0.000 1.370 25 L HN -0.162 nan 8.230 nan 0.000 0.488 26 T N 0.157 114.654 114.554 -0.095 0.000 2.636 26 T HA 0.002 4.380 4.350 0.046 0.000 0.348 26 T C 1.110 175.785 174.700 -0.041 0.000 1.076 26 T CA 0.936 63.001 62.100 -0.059 0.000 1.064 26 T CB 0.728 69.561 68.868 -0.058 0.000 0.995 26 T HN 0.466 nan 8.240 nan 0.000 0.547 27 G N -0.110 108.681 108.800 -0.015 0.000 2.796 27 G HA2 0.098 4.085 3.960 0.046 0.000 0.210 27 G HA3 0.098 4.085 3.960 0.046 0.000 0.210 27 G C 0.228 175.134 174.900 0.010 0.000 1.146 27 G CA -0.118 44.978 45.100 -0.005 0.000 0.779 27 G HN 0.681 nan 8.290 nan 0.000 0.535 28 E N 0.677 120.893 120.200 0.027 0.000 2.415 28 E HA 0.245 4.622 4.350 0.046 0.000 0.263 28 E C -0.396 176.237 176.600 0.054 0.000 0.995 28 E CA -0.326 56.106 56.400 0.054 0.000 0.915 28 E CB 1.808 31.557 29.700 0.082 0.000 0.951 28 E HN -0.071 nan 8.360 nan 0.000 0.449 29 V N 4.185 124.114 119.914 0.024 0.000 2.607 29 V HA 0.295 4.443 4.120 0.046 0.000 0.289 29 V C 0.323 176.427 176.094 0.017 0.000 1.053 29 V CA -0.221 62.054 62.300 -0.043 0.000 0.996 29 V CB 1.187 32.901 31.823 -0.182 0.000 0.995 29 V HN 0.525 nan 8.190 nan 0.000 0.476 30 V N 1.474 121.391 119.914 0.006 0.000 3.232 30 V HA 0.990 5.138 4.120 0.046 0.000 0.303 30 V C -0.487 175.675 176.094 0.115 0.000 1.311 30 V CA -0.964 61.403 62.300 0.111 0.000 1.061 30 V CB 1.900 33.787 31.823 0.107 0.000 1.085 30 V HN 1.102 nan 8.190 nan 0.000 0.447 31 A N 2.145 125.104 122.820 0.231 0.000 2.258 31 A HA 0.854 5.201 4.320 0.046 0.000 0.316 31 A C -0.950 176.750 177.584 0.194 0.000 1.279 31 A CA -0.459 51.733 52.037 0.258 0.000 0.876 31 A CB 0.845 20.030 19.000 0.308 0.000 1.170 31 A HN 1.447 nan 8.150 nan 0.000 0.520 32 L N 2.442 123.741 121.223 0.128 0.000 2.305 32 L HA 0.524 4.892 4.340 0.046 0.000 0.284 32 L C -0.031 176.948 176.870 0.183 0.000 1.013 32 L CA -0.175 54.695 54.840 0.050 0.000 0.819 32 L CB 1.279 43.249 42.059 -0.148 0.000 1.227 32 L HN 0.638 nan 8.230 nan 0.000 0.417 33 K N 4.387 124.918 120.400 0.217 0.000 2.316 33 K HA 0.606 4.954 4.320 0.046 0.000 0.267 33 K C -0.585 176.133 176.600 0.198 0.000 1.025 33 K CA -0.466 55.959 56.287 0.231 0.000 0.896 33 K CB 0.805 33.479 32.500 0.290 0.000 1.124 33 K HN 0.588 nan 8.250 nan 0.000 0.451 34 K N 5.626 126.139 120.400 0.188 0.000 2.276 34 K HA 0.220 4.567 4.320 0.046 0.000 0.285 34 K C 0.108 176.672 176.600 -0.061 0.000 1.062 34 K CA -0.474 55.823 56.287 0.016 0.000 0.918 34 K CB 0.129 32.698 32.500 0.116 0.000 1.055 34 K HN 0.489 nan 8.250 nan 0.000 0.477 48 A N 2.395 125.194 122.820 -0.036 0.000 1.858 48 A HA 0.027 4.374 4.320 0.046 0.000 0.216 48 A C 2.007 179.558 177.584 -0.055 0.000 1.190 48 A CA 1.726 53.736 52.037 -0.045 0.000 0.617 48 A CB -0.733 18.229 19.000 -0.065 0.000 0.827 48 A HN 0.478 nan 8.150 nan 0.000 0.443 49 I N 0.224 120.745 120.570 -0.082 0.000 2.194 49 I HA -0.289 3.908 4.170 0.046 0.000 0.246 49 I C 3.122 179.219 176.117 -0.032 0.000 1.093 49 I CA 2.094 63.345 61.300 -0.081 0.000 1.355 49 I CB -2.119 35.825 38.000 -0.093 0.000 1.046 49 I HN 0.510 nan 8.210 nan 0.000 0.413 50 R N 0.851 121.339 120.500 -0.020 0.000 2.092 50 R HA -0.165 4.202 4.340 0.046 0.000 0.231 50 R C 2.130 178.428 176.300 -0.004 0.000 1.119 50 R CA 1.692 57.788 56.100 -0.007 0.000 0.970 50 R CB -1.375 28.923 30.300 -0.002 0.000 0.864 50 R HN 0.432 nan 8.270 nan 0.000 0.440 51 E N 0.571 120.768 120.200 -0.004 0.000 2.077 51 E HA -0.086 4.292 4.350 0.046 0.000 0.193 51 E C 1.901 178.507 176.600 0.010 0.000 0.989 51 E CA 1.392 57.796 56.400 0.007 0.000 0.800 51 E CB -0.052 29.654 29.700 0.009 0.000 0.746 51 E HN 0.477 nan 8.360 nan 0.000 0.452 52 I N 0.497 121.066 120.570 -0.001 0.000 2.361 52 I HA -0.164 4.034 4.170 0.046 0.000 0.251 52 I C 2.074 178.189 176.117 -0.003 0.000 1.133 52 I CA 1.082 62.382 61.300 -0.001 0.000 1.413 52 I CB -1.248 36.739 38.000 -0.021 0.000 1.073 52 I HN 0.020 nan 8.210 nan 0.000 0.424 53 S N 0.709 116.406 115.700 -0.005 0.000 2.453 53 S HA 0.035 4.533 4.470 0.046 0.000 0.231 53 S C 2.037 176.635 174.600 -0.003 0.000 1.005 53 S CA 0.665 58.863 58.200 -0.004 0.000 0.949 53 S CB -0.096 63.104 63.200 -0.000 0.000 0.774 53 S HN 0.399 nan 8.310 nan 0.000 0.510 54 L N 0.735 121.958 121.223 0.000 0.000 2.240 54 L HA 0.067 4.435 4.340 0.046 0.000 0.211 54 L C 1.940 178.809 176.870 -0.003 0.000 1.106 54 L CA 0.678 55.515 54.840 -0.006 0.000 0.793 54 L CB -0.484 41.573 42.059 -0.002 0.000 0.927 54 L HN 0.282 nan 8.230 nan 0.000 0.446 55 L N -0.274 120.960 121.223 0.019 0.000 2.141 55 L HA -0.162 4.206 4.340 0.046 0.000 0.209 55 L C 2.479 179.368 176.870 0.031 0.000 1.094 55 L CA 1.132 55.997 54.840 0.042 0.000 0.763 55 L CB -0.513 41.594 42.059 0.081 0.000 0.908 55 L HN 0.219 nan 8.230 nan 0.000 0.437 56 K N 0.451 120.855 120.400 0.007 0.000 2.152 56 K HA -0.176 4.171 4.320 0.046 0.000 0.206 56 K C 1.502 178.106 176.600 0.006 0.000 1.048 56 K CA 1.286 57.571 56.287 -0.003 0.000 0.933 56 K CB -0.016 32.474 32.500 -0.015 0.000 0.721 56 K HN 0.432 nan 8.250 nan 0.000 0.447 57 E N 0.339 120.538 120.200 -0.000 0.000 2.479 57 E HA -0.031 4.347 4.350 0.046 0.000 0.193 57 E C -0.273 176.330 176.600 0.004 0.000 1.049 57 E CA -0.090 56.308 56.400 -0.004 0.000 0.870 57 E CB 0.284 29.971 29.700 -0.022 0.000 0.944 57 E HN 0.021 nan 8.360 nan 0.000 0.492 58 L N 2.189 123.428 121.223 0.027 0.000 2.449 58 L HA 0.217 4.584 4.340 0.046 0.000 0.255 58 L C -1.104 175.854 176.870 0.147 0.000 1.167 58 L CA 0.033 54.930 54.840 0.094 0.000 1.090 58 L CB -0.331 41.756 42.059 0.046 0.000 1.385 58 L HN -0.138 nan 8.230 nan 0.000 0.411 59 N N 2.011 120.781 118.700 0.116 0.000 2.419 59 N HA 0.538 5.305 4.740 0.046 0.000 0.277 59 N C -1.235 174.171 175.510 -0.172 0.000 1.006 59 N CA -0.609 52.442 53.050 0.001 0.000 0.923 59 N CB 0.930 39.415 38.487 -0.004 0.000 1.140 59 N HN 0.480 nan 8.380 nan 0.000 0.488 60 H N 1.083 119.956 119.070 -0.329 0.000 3.094 60 H HA 0.237 4.820 4.556 0.045 0.000 0.346 60 H C -2.318 172.854 175.328 -0.259 0.000 1.238 60 H CA -1.418 54.338 56.048 -0.486 0.000 1.209 60 H CB 1.773 31.034 29.762 -0.836 0.000 1.911 60 H HN 0.302 nan 8.280 nan 0.000 0.540 61 P HA -0.049 nan 4.420 nan 0.000 0.219 61 P C -0.138 177.093 177.300 -0.115 0.000 1.146 61 P CA 1.299 64.216 63.100 -0.306 0.000 0.808 61 P CB 0.214 31.680 31.700 -0.389 0.000 0.779 62 N N -1.227 117.519 118.700 0.077 0.000 2.268 62 N HA 0.094 4.862 4.740 0.046 0.000 0.204 62 N C -0.373 175.191 175.510 0.090 0.000 1.124 62 N CA 0.018 53.136 53.050 0.113 0.000 0.838 62 N CB 0.210 38.773 38.487 0.127 0.000 0.994 62 N HN 0.040 nan 8.380 nan 0.000 0.489 63 I N 1.348 121.967 120.570 0.081 0.000 2.406 63 I HA 0.233 4.431 4.170 0.046 0.000 0.290 63 I C 0.206 176.361 176.117 0.064 0.000 0.999 63 I CA -1.169 60.169 61.300 0.064 0.000 1.124 63 I CB 1.407 39.425 38.000 0.030 0.000 1.289 63 I HN -0.237 nan 8.210 nan 0.000 0.441 64 V N 6.297 126.252 119.914 0.070 0.000 2.557 64 V HA -0.068 4.080 4.120 0.046 0.000 0.301 64 V C 0.946 177.153 176.094 0.189 0.000 1.026 64 V CA -0.044 62.302 62.300 0.078 0.000 1.137 64 V CB 0.030 31.847 31.823 -0.010 0.000 0.917 64 V HN 0.686 nan 8.190 nan 0.000 0.484 65 K N 4.468 124.971 120.400 0.172 0.000 2.368 65 K HA 0.242 4.590 4.320 0.046 0.000 0.282 65 K C -0.479 176.269 176.600 0.247 0.000 1.035 65 K CA -0.716 55.671 56.287 0.166 0.000 0.973 65 K CB 0.618 33.172 32.500 0.090 0.000 0.957 65 K HN 0.515 nan 8.250 nan 0.000 0.474 66 L N 7.230 128.538 121.223 0.141 0.000 2.282 66 L HA 0.161 4.528 4.340 0.046 0.000 0.287 66 L C 0.303 177.102 176.870 -0.117 0.000 1.075 66 L CA 0.265 55.027 54.840 -0.130 0.000 0.839 66 L CB 0.278 42.234 42.059 -0.171 0.000 1.219 66 L HN 0.845 nan 8.230 nan 0.000 0.434 67 L N 2.584 123.738 121.223 -0.115 0.000 2.007 67 L HA 0.112 4.479 4.340 0.046 0.000 0.205 67 L C 0.287 177.124 176.870 -0.055 0.000 1.073 67 L CA 0.957 55.771 54.840 -0.043 0.000 0.744 67 L CB -0.177 41.888 42.059 0.010 0.000 0.898 67 L HN 0.564 nan 8.230 nan 0.000 0.435 68 D N -1.347 118.999 120.400 -0.090 0.000 2.732 68 D HA 0.398 5.065 4.640 0.046 0.000 0.229 68 D C -1.185 175.064 176.300 -0.085 0.000 1.152 68 D CA -0.246 53.725 54.000 -0.049 0.000 0.854 68 D CB 3.510 44.325 40.800 0.026 0.000 1.590 68 D HN -0.317 nan 8.370 nan 0.000 0.468 69 V N 2.488 122.380 119.914 -0.037 0.000 2.334 69 V HA 0.395 4.542 4.120 0.046 0.000 0.281 69 V C 0.200 176.323 176.094 0.050 0.000 1.016 69 V CA -0.556 61.734 62.300 -0.017 0.000 0.832 69 V CB 1.244 33.057 31.823 -0.017 0.000 0.999 69 V HN 0.397 nan 8.190 nan 0.000 0.439 70 I N 4.868 125.494 120.570 0.093 0.000 2.347 70 I HA 0.300 4.498 4.170 0.046 0.000 0.283 70 I C 0.234 176.487 176.117 0.226 0.000 1.058 70 I CA -0.206 61.187 61.300 0.155 0.000 1.202 70 I CB 0.403 38.506 38.000 0.172 0.000 1.386 70 I HN 0.659 nan 8.210 nan 0.000 0.475 71 H N 6.912 126.020 119.070 0.064 0.000 2.820 71 H HA 0.385 4.969 4.556 0.046 0.000 0.278 71 H C -0.615 174.750 175.328 0.061 0.000 1.142 71 H CA -0.302 55.775 56.048 0.048 0.000 1.346 71 H CB 0.472 30.246 29.762 0.020 0.000 1.438 71 H HN 0.636 nan 8.280 nan 0.000 0.473 77 Y N 4.730 125.033 120.300 0.006 0.000 2.409 77 Y HA 0.754 5.331 4.550 0.045 0.000 0.339 77 Y C -0.254 175.605 175.900 -0.068 0.000 1.033 77 Y CA -0.751 57.330 58.100 -0.032 0.000 1.094 77 Y CB 1.980 40.404 38.460 -0.060 0.000 1.210 77 Y HN 0.373 nan 8.280 nan 0.000 0.456 78 L N 3.766 125.029 121.223 0.067 0.000 2.305 78 L HA 0.578 4.946 4.340 0.046 0.000 0.284 78 L C -1.065 175.699 176.870 -0.177 0.000 1.013 78 L CA -1.060 53.708 54.840 -0.119 0.000 0.819 78 L CB 1.480 43.456 42.059 -0.139 0.000 1.227 78 L HN 0.337 nan 8.230 nan 0.000 0.417 79 V N 3.776 123.518 119.914 -0.287 0.000 2.311 79 V HA 0.385 4.532 4.120 0.046 0.000 0.275 79 V C -0.167 175.772 176.094 -0.258 0.000 1.022 79 V CA -0.278 61.888 62.300 -0.223 0.000 0.830 79 V CB 0.678 32.391 31.823 -0.182 0.000 1.012 79 V HN 0.401 nan 8.190 nan 0.000 0.452 80 F N 1.540 121.499 119.950 0.014 0.000 2.450 80 F HA 0.435 4.992 4.527 0.050 0.000 0.328 80 F C 0.871 176.709 175.800 0.063 0.000 1.068 80 F CA -0.760 57.264 58.000 0.041 0.000 1.007 80 F CB 0.972 39.998 39.000 0.043 0.000 1.251 80 F HN 0.453 nan 8.300 nan 0.000 0.492 81 E N 1.237 121.607 120.200 0.283 0.000 2.413 81 E HA 0.008 4.385 4.350 0.046 0.000 0.263 81 E C -1.390 175.340 176.600 0.216 0.000 1.015 81 E CA -0.231 56.291 56.400 0.204 0.000 0.916 81 E CB 0.543 30.330 29.700 0.145 0.000 0.947 81 E HN 0.444 nan 8.360 nan 0.000 0.440 82 F N 4.673 124.645 119.950 0.037 0.000 2.404 82 F HA 0.415 4.970 4.527 0.047 0.000 0.339 82 F C -1.253 174.515 175.800 -0.052 0.000 1.105 82 F CA -0.616 57.368 58.000 -0.027 0.000 1.087 82 F CB 0.617 39.574 39.000 -0.072 0.000 1.143 82 F HN 0.357 nan 8.300 nan 0.000 0.491 83 L N 5.532 126.218 121.223 -0.896 0.000 2.370 83 L HA 0.336 4.704 4.340 0.046 0.000 0.266 83 L C 0.207 176.418 176.870 -1.098 0.000 1.002 83 L CA -0.444 53.980 54.840 -0.695 0.000 0.818 83 L CB 1.960 43.813 42.059 -0.343 0.000 1.325 83 L HN 0.632 nan 8.230 nan 0.000 0.418 84 H N -0.505 118.245 119.070 -0.534 0.000 2.535 84 H HA 0.211 4.794 4.556 0.044 0.000 0.273 84 H C -0.071 175.130 175.328 -0.211 0.000 0.983 84 H CA 0.573 56.437 56.048 -0.307 0.000 1.238 84 H CB 0.427 30.166 29.762 -0.038 0.000 1.412 84 H HN 0.464 nan 8.280 nan 0.000 0.562 85 Q N 0.608 120.327 119.800 -0.134 0.000 2.377 85 Q HA 0.204 4.572 4.340 0.046 0.000 0.279 85 Q C -1.616 174.304 176.000 -0.133 0.000 1.049 85 Q CA -1.025 54.719 55.803 -0.097 0.000 0.825 85 Q CB 2.057 30.769 28.738 -0.044 0.000 1.401 85 Q HN 0.334 nan 8.270 nan 0.000 0.404 86 D N 0.928 121.278 120.400 -0.084 0.000 2.277 86 D HA 0.195 4.862 4.640 0.046 0.000 0.250 86 D C 0.525 176.812 176.300 -0.022 0.000 1.032 86 D CA -0.704 53.245 54.000 -0.084 0.000 0.947 86 D CB 1.036 41.790 40.800 -0.077 0.000 1.159 86 D HN 0.444 nan 8.370 nan 0.000 0.460 87 L N 0.685 121.887 121.223 -0.035 0.000 2.217 87 L HA 0.031 4.399 4.340 0.046 0.000 0.211 87 L C 1.962 178.901 176.870 0.114 0.000 1.107 87 L CA 1.579 56.450 54.840 0.052 0.000 0.783 87 L CB -0.747 41.299 42.059 -0.021 0.000 0.919 87 L HN 0.614 nan 8.230 nan 0.000 0.442 88 K N 0.323 120.753 120.400 0.051 0.000 2.025 88 K HA -0.237 4.110 4.320 0.046 0.000 0.207 88 K C 2.258 178.907 176.600 0.081 0.000 1.049 88 K CA 1.995 58.319 56.287 0.061 0.000 0.933 88 K CB -0.347 32.169 32.500 0.026 0.000 0.714 88 K HN 0.294 nan 8.250 nan 0.000 0.438 89 K N -0.644 119.803 120.400 0.078 0.000 2.147 89 K HA -0.150 4.198 4.320 0.046 0.000 0.205 89 K C 2.038 178.725 176.600 0.144 0.000 1.049 89 K CA 1.371 57.711 56.287 0.087 0.000 0.936 89 K CB -0.272 32.270 32.500 0.070 0.000 0.722 89 K HN 0.285 nan 8.250 nan 0.000 0.446 90 F N 1.107 121.068 119.950 0.017 0.000 2.146 90 F HA -0.148 4.416 4.527 0.061 0.000 0.298 90 F C 2.061 177.895 175.800 0.056 0.000 1.096 90 F CA 1.197 59.219 58.000 0.037 0.000 1.275 90 F CB 0.038 39.071 39.000 0.055 0.000 1.008 90 F HN -0.023 nan 8.300 nan 0.000 0.480 91 M N 0.155 119.767 119.600 0.019 0.000 2.117 91 M HA -0.239 4.269 4.480 0.046 0.000 0.262 91 M C 1.664 177.923 176.300 -0.068 0.000 1.065 91 M CA 1.746 57.007 55.300 -0.064 0.000 1.114 91 M CB -0.615 32.012 32.600 0.046 0.000 1.361 91 M HN 0.091 nan 8.290 nan 0.000 0.408 92 D N 0.759 121.153 120.400 -0.011 0.000 2.117 92 D HA -0.114 4.554 4.640 0.046 0.000 0.197 92 D C 1.948 178.228 176.300 -0.034 0.000 0.987 92 D CA 1.705 55.701 54.000 -0.007 0.000 0.829 92 D CB -0.309 40.504 40.800 0.022 0.000 0.961 92 D HN 0.361 nan 8.370 nan 0.000 0.460 93 A N 0.282 123.075 122.820 -0.046 0.000 2.067 93 A HA -0.057 4.290 4.320 0.046 0.000 0.219 93 A C 2.039 179.554 177.584 -0.115 0.000 1.158 93 A CA 1.093 53.099 52.037 -0.053 0.000 0.661 93 A CB -0.058 18.939 19.000 -0.005 0.000 0.801 93 A HN 0.127 nan 8.150 nan 0.000 0.452 94 S N -0.654 114.912 115.700 -0.223 0.000 2.572 94 S HA 0.410 4.908 4.470 0.046 0.000 0.228 94 S C 1.614 176.135 174.600 -0.132 0.000 0.963 94 S CA 0.283 58.343 58.200 -0.233 0.000 0.939 94 S CB 0.378 63.311 63.200 -0.445 0.000 0.804 94 S HN 0.698 nan 8.310 nan 0.000 0.480 95 A N 1.175 123.942 122.820 -0.088 0.000 2.015 95 A HA 0.058 4.406 4.320 0.046 0.000 0.219 95 A C 1.873 179.431 177.584 -0.044 0.000 1.163 95 A CA 0.959 52.962 52.037 -0.056 0.000 0.646 95 A CB -0.337 18.642 19.000 -0.035 0.000 0.806 95 A HN 0.414 nan 8.150 nan 0.000 0.448 96 L N -1.247 119.952 121.223 -0.039 0.000 2.072 96 L HA -0.030 4.338 4.340 0.046 0.000 0.205 96 L C 2.631 179.482 176.870 -0.031 0.000 1.079 96 L CA 2.481 57.304 54.840 -0.029 0.000 0.752 96 L CB -0.526 41.520 42.059 -0.021 0.000 0.906 96 L HN 0.439 nan 8.230 nan 0.000 0.436 97 T N -2.056 112.476 114.554 -0.037 0.000 3.000 97 T HA 0.425 4.803 4.350 0.046 0.000 0.248 97 T C 0.705 175.381 174.700 -0.039 0.000 1.034 97 T CA 0.582 62.661 62.100 -0.034 0.000 1.060 97 T CB -0.148 68.701 68.868 -0.031 0.000 0.983 97 T HN 0.507 nan 8.240 nan 0.000 0.482 98 G N 1.285 110.052 108.800 -0.055 0.000 2.716 98 G HA2 -0.122 3.865 3.960 0.046 0.000 0.686 98 G HA3 -0.122 3.865 3.960 0.046 0.000 0.686 98 G C -0.607 174.258 174.900 -0.058 0.000 1.337 98 G CA -0.504 44.563 45.100 -0.056 0.000 0.829 98 G HN 0.573 nan 8.290 nan 0.000 0.599 99 I N 2.940 123.476 120.570 -0.056 0.000 2.533 99 I HA 0.197 4.395 4.170 0.046 0.000 0.284 99 I C -1.405 174.717 176.117 0.008 0.000 1.109 99 I CA -1.337 59.947 61.300 -0.027 0.000 1.412 99 I CB 0.746 38.764 38.000 0.030 0.000 1.396 99 I HN 0.274 nan 8.210 nan 0.000 0.543 100 P HA -0.089 nan 4.420 nan 0.000 0.264 100 P C 0.608 177.915 177.300 0.011 0.000 1.183 100 P CA -0.181 62.921 63.100 0.004 0.000 0.763 100 P CB 0.561 32.260 31.700 -0.002 0.000 0.807 101 L N 6.990 128.226 121.223 0.022 0.000 2.043 101 L HA -0.131 4.236 4.340 0.046 0.000 0.212 101 L C -0.962 175.915 176.870 0.010 0.000 1.075 101 L CA 2.548 57.417 54.840 0.049 0.000 0.752 101 L CB -1.972 40.124 42.059 0.061 0.000 0.891 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 P HA -0.138 nan 4.420 nan 0.000 0.220 102 P C 1.823 179.071 177.300 -0.086 0.000 1.148 102 P CA 0.978 64.037 63.100 -0.069 0.000 0.803 102 P CB -0.043 31.618 31.700 -0.066 0.000 0.782 103 L N -0.999 120.167 121.223 -0.094 0.000 2.131 103 L HA -0.018 4.350 4.340 0.046 0.000 0.206 103 L C 2.088 178.812 176.870 -0.242 0.000 1.087 103 L CA 1.449 56.160 54.840 -0.215 0.000 0.767 103 L CB -0.996 40.950 42.059 -0.189 0.000 0.917 103 L HN -0.148 nan 8.230 nan 0.000 0.441 104 I N -0.288 120.261 120.570 -0.035 0.000 2.163 104 I HA -0.344 3.853 4.170 0.046 0.000 0.243 104 I C 2.547 178.752 176.117 0.147 0.000 1.085 104 I CA 1.728 63.099 61.300 0.118 0.000 1.347 104 I CB -0.402 37.732 38.000 0.224 0.000 1.044 104 I HN 0.287 nan 8.210 nan 0.000 0.408 105 K N 0.495 120.952 120.400 0.094 0.000 2.097 105 K HA -0.221 4.126 4.320 0.046 0.000 0.206 105 K C 2.339 179.043 176.600 0.172 0.000 1.049 105 K CA 1.823 58.161 56.287 0.084 0.000 0.933 105 K CB -0.111 32.273 32.500 -0.194 0.000 0.717 105 K HN 0.201 nan 8.250 nan 0.000 0.442 106 S N -0.486 115.248 115.700 0.058 0.000 2.368 106 S HA -0.147 4.351 4.470 0.046 0.000 0.224 106 S C 1.896 176.641 174.600 0.242 0.000 1.029 106 S CA 0.811 59.067 58.200 0.093 0.000 0.988 106 S CB -0.398 62.788 63.200 -0.024 0.000 0.838 106 S HN 0.398 nan 8.310 nan 0.000 0.462 107 Y N 1.254 121.617 120.300 0.105 0.000 2.128 107 Y HA -0.015 4.559 4.550 0.039 0.000 0.284 107 Y C 2.362 178.303 175.900 0.068 0.000 1.154 107 Y CA 0.636 58.782 58.100 0.077 0.000 1.149 107 Y CB -1.343 37.166 38.460 0.082 0.000 0.976 107 Y HN 0.305 nan 8.280 nan 0.000 0.505 108 L N -0.753 120.626 121.223 0.260 0.000 2.017 108 L HA -0.221 4.146 4.340 0.046 0.000 0.208 108 L C 2.342 179.264 176.870 0.086 0.000 1.073 108 L CA 1.511 56.441 54.840 0.149 0.000 0.745 108 L CB -1.164 40.950 42.059 0.091 0.000 0.894 108 L HN 0.166 nan 8.230 nan 0.000 0.432 109 F N -0.065 119.817 119.950 -0.114 0.000 2.091 109 F HA -0.344 4.210 4.527 0.044 0.000 0.299 109 F C 2.503 178.160 175.800 -0.238 0.000 1.103 109 F CA 2.089 59.796 58.000 -0.488 0.000 1.228 109 F CB -0.075 38.635 39.000 -0.483 0.000 0.984 109 F HN 0.227 nan 8.300 nan 0.000 0.477 110 Q N 0.089 119.862 119.800 -0.044 0.000 2.079 110 Q HA -0.168 4.199 4.340 0.046 0.000 0.200 110 Q C 2.302 178.241 176.000 -0.101 0.000 0.974 110 Q CA 1.709 57.465 55.803 -0.079 0.000 0.840 110 Q CB -0.248 28.522 28.738 0.053 0.000 0.898 110 Q HN 0.490 nan 8.270 nan 0.000 0.430 111 L N 0.302 121.486 121.223 -0.065 0.000 2.046 111 L HA -0.198 4.170 4.340 0.046 0.000 0.208 111 L C 2.276 179.083 176.870 -0.106 0.000 1.077 111 L CA 0.867 55.666 54.840 -0.068 0.000 0.747 111 L CB -0.397 41.635 42.059 -0.045 0.000 0.896 111 L HN 0.238 nan 8.230 nan 0.000 0.432 112 L N -0.683 120.451 121.223 -0.149 0.000 2.127 112 L HA -0.256 4.111 4.340 0.046 0.000 0.211 112 L C 2.708 179.442 176.870 -0.227 0.000 1.089 112 L CA 1.280 56.014 54.840 -0.177 0.000 0.757 112 L CB -0.399 41.530 42.059 -0.218 0.000 0.899 112 L HN 0.343 nan 8.230 nan 0.000 0.434 113 Q N -0.675 118.951 119.800 -0.291 0.000 2.079 113 Q HA -0.148 4.219 4.340 0.046 0.000 0.200 113 Q C 2.326 178.199 176.000 -0.211 0.000 0.974 113 Q CA 1.426 57.093 55.803 -0.225 0.000 0.840 113 Q CB -0.392 28.234 28.738 -0.188 0.000 0.898 113 Q HN 0.611 nan 8.270 nan 0.000 0.430 114 G N 0.747 109.428 108.800 -0.198 0.000 2.418 114 G HA2 -0.222 3.766 3.960 0.046 0.000 0.217 114 G HA3 -0.222 3.766 3.960 0.046 0.000 0.217 114 G C 1.377 176.114 174.900 -0.272 0.000 1.158 114 G CA 0.521 45.445 45.100 -0.294 0.000 0.771 114 G HN 0.167 nan 8.290 nan 0.000 0.545 115 L N 0.450 121.544 121.223 -0.215 0.000 2.072 115 L HA 0.021 4.388 4.340 0.046 0.000 0.205 115 L C 3.449 180.018 176.870 -0.501 0.000 1.079 115 L CA 0.854 55.467 54.840 -0.379 0.000 0.752 115 L CB -0.506 41.374 42.059 -0.299 0.000 0.906 115 L HN 0.312 nan 8.230 nan 0.000 0.436 116 A N 0.213 122.887 122.820 -0.244 0.000 1.892 116 A HA -0.316 4.032 4.320 0.046 0.000 0.218 116 A C 2.201 179.724 177.584 -0.102 0.000 1.188 116 A CA 1.904 53.874 52.037 -0.112 0.000 0.631 116 A CB -1.046 17.909 19.000 -0.076 0.000 0.822 116 A HN 0.396 nan 8.150 nan 0.000 0.447 117 F N 0.231 119.999 119.950 -0.303 0.000 2.065 117 F HA -0.306 4.249 4.527 0.045 0.000 0.298 117 F C 2.606 178.291 175.800 -0.191 0.000 1.112 117 F CA 2.065 59.894 58.000 -0.286 0.000 1.212 117 F CB -0.444 38.234 39.000 -0.537 0.000 0.975 117 F HN 0.326 nan 8.300 nan 0.000 0.476 118 C N -0.158 119.014 119.300 -0.214 0.000 2.432 118 C HA -0.202 4.285 4.460 0.046 0.000 0.277 118 C C 2.606 177.594 174.990 -0.003 0.000 1.249 118 C CA 1.514 60.392 59.018 -0.233 0.000 1.725 118 C CB -1.703 25.774 27.740 -0.437 0.000 2.028 118 C HN 0.539 nan 8.230 nan 0.000 0.477 119 H N 0.681 119.729 119.070 -0.037 0.000 2.422 119 H HA -0.136 4.447 4.556 0.045 0.000 0.298 119 H C 2.400 177.666 175.328 -0.103 0.000 1.098 119 H CA 1.493 57.536 56.048 -0.009 0.000 1.315 119 H CB -0.064 29.718 29.762 0.033 0.000 1.382 119 H HN 0.610 nan 8.280 nan 0.000 0.523 120 S N 0.025 115.652 115.700 -0.122 0.000 2.489 120 S HA -0.111 4.387 4.470 0.046 0.000 0.228 120 S C 1.136 175.480 174.600 -0.427 0.000 0.995 120 S CA 0.708 58.740 58.200 -0.280 0.000 0.934 120 S CB -0.220 62.757 63.200 -0.372 0.000 0.771 120 S HN 0.541 nan 8.310 nan 0.000 0.522 121 H N 1.174 120.113 119.070 -0.218 0.000 2.520 121 H HA 0.424 5.007 4.556 0.045 0.000 0.284 121 H C 0.115 175.397 175.328 -0.077 0.000 1.037 121 H CA -0.442 55.496 56.048 -0.183 0.000 1.168 121 H CB 0.290 29.880 29.762 -0.287 0.000 1.497 121 H HN 0.040 nan 8.280 nan 0.000 0.547 122 R N -0.624 119.902 120.500 0.043 0.000 3.656 122 R HA -0.117 4.250 4.340 0.046 0.000 0.297 122 R C -1.151 175.215 176.300 0.109 0.000 1.166 122 R CA 0.245 56.382 56.100 0.062 0.000 0.799 122 R CB -2.871 27.452 30.300 0.037 0.000 1.285 122 R HN 0.137 nan 8.270 nan 0.000 0.477 123 V N 2.115 122.130 119.914 0.168 0.000 2.459 123 V HA 0.540 4.688 4.120 0.046 0.000 0.295 123 V C 0.950 177.315 176.094 0.453 0.000 1.029 123 V CA -0.780 61.668 62.300 0.246 0.000 0.874 123 V CB 2.358 34.297 31.823 0.194 0.000 0.985 123 V HN 0.126 nan 8.190 nan 0.000 0.438 124 L N 2.602 124.078 121.223 0.421 0.000 2.334 124 L HA 0.568 4.936 4.340 0.046 0.000 0.270 124 L C 0.985 178.028 176.870 0.288 0.000 1.018 124 L CA -0.730 54.378 54.840 0.447 0.000 0.811 124 L CB 1.290 43.510 42.059 0.268 0.000 1.271 124 L HN 0.711 nan 8.230 nan 0.000 0.443 125 H N 0.705 119.669 119.070 -0.176 0.000 2.320 125 H HA 0.094 4.678 4.556 0.047 0.000 0.309 125 H C 1.634 176.824 175.328 -0.230 0.000 1.057 125 H CA 1.317 56.915 56.048 -0.751 0.000 1.374 125 H CB 0.499 29.587 29.762 -1.123 0.000 1.421 125 H HN 0.662 nan 8.280 nan 0.000 0.532 126 R N -0.668 119.898 120.500 0.110 0.000 3.428 126 R HA -0.189 4.178 4.340 0.046 0.000 0.404 126 R C -0.924 175.442 176.300 0.110 0.000 0.489 126 R CA 1.525 57.696 56.100 0.119 0.000 1.482 126 R CB -1.774 28.602 30.300 0.127 0.000 1.960 126 R HN 0.545 nan 8.270 nan 0.000 0.331 127 D N 0.745 121.272 120.400 0.211 0.000 2.849 127 D HA 0.320 4.988 4.640 0.046 0.000 0.314 127 D C -0.550 175.885 176.300 0.226 0.000 1.210 127 D CA -0.229 53.879 54.000 0.179 0.000 0.756 127 D CB 0.187 41.032 40.800 0.075 0.000 1.222 127 D HN 0.193 nan 8.370 nan 0.000 0.521 128 L N 2.008 123.263 121.223 0.053 0.000 2.426 128 L HA 0.355 4.722 4.340 0.046 0.000 0.271 128 L C 0.329 177.069 176.870 -0.216 0.000 1.169 128 L CA 0.382 55.047 54.840 -0.292 0.000 0.836 128 L CB 0.454 42.294 42.059 -0.366 0.000 1.112 128 L HN 0.265 nan 8.230 nan 0.000 0.465 129 K N 1.790 121.996 120.400 -0.324 0.000 2.625 129 K HA 0.347 4.694 4.320 0.046 0.000 0.284 129 K C -2.821 173.559 176.600 -0.366 0.000 0.984 129 K CA -1.457 54.528 56.287 -0.504 0.000 0.865 129 K CB 1.158 33.523 32.500 -0.225 0.000 1.468 129 K HN -0.024 nan 8.250 nan 0.000 0.407 130 P HA -0.209 nan 4.420 nan 0.000 0.216 130 P C 0.925 178.157 177.300 -0.114 0.000 1.150 130 P CA 1.390 64.386 63.100 -0.173 0.000 0.843 130 P CB 0.175 31.834 31.700 -0.069 0.000 0.787 131 Q N -0.684 119.056 119.800 -0.101 0.000 2.170 131 Q HA -0.134 4.234 4.340 0.046 0.000 0.203 131 Q C 1.384 177.328 176.000 -0.094 0.000 0.976 131 Q CA 1.323 57.077 55.803 -0.080 0.000 0.858 131 Q CB -0.569 28.126 28.738 -0.071 0.000 0.907 131 Q HN 0.601 nan 8.270 nan 0.000 0.433 132 N N -0.454 118.182 118.700 -0.106 0.000 2.235 132 N HA 0.102 4.869 4.740 0.046 0.000 0.209 132 N C -0.324 175.113 175.510 -0.121 0.000 1.122 132 N CA -0.131 52.860 53.050 -0.098 0.000 0.845 132 N CB 0.360 38.824 38.487 -0.040 0.000 1.004 132 N HN 0.072 nan 8.380 nan 0.000 0.499 133 L N 1.883 123.020 121.223 -0.145 0.000 2.265 133 L HA 0.468 4.835 4.340 0.046 0.000 0.289 133 L C -0.451 176.311 176.870 -0.179 0.000 1.033 133 L CA -0.658 54.084 54.840 -0.164 0.000 0.814 133 L CB 1.524 43.475 42.059 -0.181 0.000 1.203 133 L HN 0.017 nan 8.230 nan 0.000 0.423 134 L N 5.375 126.485 121.223 -0.189 0.000 2.325 134 L HA 0.672 5.039 4.340 0.046 0.000 0.278 134 L C -0.165 176.561 176.870 -0.240 0.000 1.023 134 L CA -0.716 53.999 54.840 -0.208 0.000 0.811 134 L CB 1.821 43.759 42.059 -0.202 0.000 1.249 134 L HN 0.550 nan 8.230 nan 0.000 0.431 135 I N -0.293 120.127 120.570 -0.250 0.000 2.892 135 I HA 0.682 4.879 4.170 0.046 0.000 0.306 135 I C -1.077 174.932 176.117 -0.181 0.000 1.078 135 I CA -0.733 60.408 61.300 -0.266 0.000 1.032 135 I CB 2.269 40.042 38.000 -0.378 0.000 1.229 135 I HN 0.635 nan 8.210 nan 0.000 0.435 136 N N 0.194 118.815 118.700 -0.131 0.000 2.701 136 N HA 0.356 5.124 4.740 0.046 0.000 0.290 136 N C 0.544 176.008 175.510 -0.078 0.000 1.338 136 N CA -0.182 52.820 53.050 -0.080 0.000 0.799 136 N CB 0.731 39.194 38.487 -0.039 0.000 1.491 136 N HN 0.744 nan 8.380 nan 0.000 0.540 137 T N -3.367 111.146 114.554 -0.068 0.000 2.929 137 T HA -0.079 4.298 4.350 0.046 0.000 0.271 137 T C 0.692 175.376 174.700 -0.027 0.000 1.085 137 T CA 1.006 63.072 62.100 -0.057 0.000 1.125 137 T CB -0.325 68.506 68.868 -0.062 0.000 0.874 137 T HN 0.489 nan 8.240 nan 0.000 0.494 138 E N 1.205 121.394 120.200 -0.019 0.000 2.511 138 E HA 0.187 4.564 4.350 0.046 0.000 0.196 138 E C 1.740 178.348 176.600 0.012 0.000 1.066 138 E CA 0.610 57.008 56.400 -0.004 0.000 0.871 138 E CB -0.425 29.273 29.700 -0.004 0.000 0.863 138 E HN 0.784 nan 8.360 nan 0.000 0.520 139 G N 0.745 109.561 108.800 0.027 0.000 2.141 139 G HA2 -0.269 3.719 3.960 0.046 0.000 0.242 139 G HA3 -0.269 3.719 3.960 0.046 0.000 0.242 139 G C 0.458 175.448 174.900 0.151 0.000 0.982 139 G CA 0.223 45.373 45.100 0.083 0.000 0.662 139 G HN 0.533 nan 8.290 nan 0.000 0.527 140 A N -0.508 122.354 122.820 0.070 0.000 2.286 140 A HA 0.868 5.216 4.320 0.046 0.000 0.286 140 A C -0.009 177.545 177.584 -0.049 0.000 1.097 140 A CA 0.009 52.067 52.037 0.035 0.000 0.821 140 A CB 1.088 20.081 19.000 -0.011 0.000 1.076 140 A HN 1.387 nan 8.150 nan 0.000 0.490 141 I N 0.196 120.707 120.570 -0.099 0.000 2.619 141 I HA 0.497 4.694 4.170 0.046 0.000 0.292 141 I C -0.979 175.053 176.117 -0.142 0.000 1.100 141 I CA -0.520 60.632 61.300 -0.245 0.000 1.043 141 I CB 1.798 39.495 38.000 -0.505 0.000 1.239 141 I HN 0.714 nan 8.210 nan 0.000 0.420 142 K N 7.017 127.331 120.400 -0.143 0.000 2.375 142 K HA 0.571 4.919 4.320 0.046 0.000 0.249 142 K C -1.478 175.087 176.600 -0.058 0.000 0.942 142 K CA -0.822 55.422 56.287 -0.073 0.000 0.806 142 K CB 2.567 35.034 32.500 -0.055 0.000 1.227 142 K HN 0.445 nan 8.250 nan 0.000 0.430 143 L N 1.900 123.136 121.223 0.023 0.000 2.349 143 L HA 0.523 4.890 4.340 0.046 0.000 0.275 143 L C -0.016 176.934 176.870 0.133 0.000 1.115 143 L CA -0.140 54.762 54.840 0.103 0.000 0.820 143 L CB 1.132 43.385 42.059 0.324 0.000 1.135 143 L HN 0.750 nan 8.230 nan 0.000 0.445 144 A N 1.121 124.004 122.820 0.104 0.000 2.515 144 A HA 0.649 4.997 4.320 0.046 0.000 0.296 144 A C -0.257 177.356 177.584 0.049 0.000 1.094 144 A CA -0.410 51.621 52.037 -0.011 0.000 0.718 144 A CB 1.351 20.241 19.000 -0.182 0.000 1.307 144 A HN 0.743 nan 8.150 nan 0.000 0.408 145 D N -1.509 118.819 120.400 -0.120 0.000 3.046 145 D HA -0.164 4.503 4.640 0.046 0.000 0.210 145 D C -0.171 175.970 176.300 -0.266 0.000 1.124 145 D CA 1.531 55.439 54.000 -0.153 0.000 0.986 145 D CB -1.843 38.858 40.800 -0.165 0.000 1.118 145 D HN 0.490 nan 8.370 nan 0.000 0.416 146 F N 0.477 120.344 119.950 -0.139 0.000 2.629 146 F HA 0.268 4.823 4.527 0.047 0.000 0.377 146 F C 2.057 177.832 175.800 -0.042 0.000 1.101 146 F CA 2.078 60.021 58.000 -0.096 0.000 1.301 146 F CB 0.610 39.671 39.000 0.103 0.000 1.062 146 F HN 0.179 nan 8.300 nan 0.000 0.583 147 G N 3.876 112.807 108.800 0.219 0.000 2.257 147 G HA2 -0.325 3.663 3.960 0.046 0.000 0.267 147 G HA3 -0.325 3.663 3.960 0.046 0.000 0.267 147 G C 0.386 175.328 174.900 0.069 0.000 0.984 147 G CA 0.396 45.600 45.100 0.175 0.000 0.626 147 G HN 0.571 nan 8.290 nan 0.000 0.540 166 L N 2.853 124.047 121.223 -0.048 0.000 2.693 166 L HA 0.271 4.639 4.340 0.046 0.000 0.235 166 L C 1.486 178.458 176.870 0.169 0.000 1.127 166 L CA -0.392 54.493 54.840 0.075 0.000 0.914 166 L CB 0.033 42.138 42.059 0.077 0.000 1.193 166 L HN 0.627 nan 8.230 nan 0.000 0.502 167 W N -0.141 121.054 121.300 -0.175 0.000 2.374 167 W HA -0.140 4.513 4.660 -0.012 0.000 0.288 167 W C 1.503 177.771 176.519 -0.418 0.000 1.218 167 W CA 0.544 57.652 57.345 -0.394 0.000 1.245 167 W CB -0.785 28.231 29.460 -0.739 0.000 1.126 167 W HN 0.198 nan 8.180 nan 0.000 0.545 168 Y N -0.681 119.847 120.300 0.380 0.000 2.555 168 Y HA 0.283 4.851 4.550 0.029 0.000 0.259 168 Y C 1.059 177.178 175.900 0.366 0.000 1.179 168 Y CA -0.795 57.519 58.100 0.357 0.000 1.230 168 Y CB -0.579 38.019 38.460 0.229 0.000 1.146 168 Y HN -0.334 nan 8.280 nan 0.000 0.526 169 R N 1.797 122.488 120.500 0.318 0.000 2.340 169 R HA 0.575 4.942 4.340 0.046 0.000 0.300 169 R C 0.149 176.399 176.300 -0.083 0.000 1.069 169 R CA -0.185 55.989 56.100 0.124 0.000 0.984 169 R CB 0.426 30.744 30.300 0.031 0.000 1.003 169 R HN 0.241 nan 8.270 nan 0.000 0.459 170 A N 6.403 129.056 122.820 -0.278 0.000 2.462 170 A HA 0.219 4.567 4.320 0.046 0.000 0.243 170 A C -1.610 175.634 177.584 -0.566 0.000 1.076 170 A CA -1.227 50.342 52.037 -0.780 0.000 0.773 170 A CB 0.157 18.918 19.000 -0.399 0.000 1.010 170 A HN 0.786 nan 8.150 nan 0.000 0.493 171 P HA -0.177 nan 4.420 nan 0.000 0.221 171 P C 1.049 178.426 177.300 0.128 0.000 1.150 171 P CA 1.387 64.383 63.100 -0.174 0.000 0.800 171 P CB 0.086 31.784 31.700 -0.002 0.000 0.787 172 E N 0.776 121.090 120.200 0.189 0.000 2.153 172 E HA -0.147 4.230 4.350 0.046 0.000 0.194 172 E C 2.079 178.746 176.600 0.113 0.000 0.988 172 E CA 0.998 57.584 56.400 0.310 0.000 0.811 172 E CB -1.240 28.684 29.700 0.374 0.000 0.746 172 E HN 0.307 nan 8.360 nan 0.000 0.466 173 I N 0.941 121.482 120.570 -0.047 0.000 2.252 173 I HA -0.215 3.983 4.170 0.046 0.000 0.245 173 I C 2.603 178.694 176.117 -0.044 0.000 1.102 173 I CA 0.805 62.031 61.300 -0.123 0.000 1.385 173 I CB -0.227 37.586 38.000 -0.313 0.000 1.064 173 I HN 0.022 nan 8.210 nan 0.000 0.414 174 L N 0.143 121.342 121.223 -0.040 0.000 2.275 174 L HA -0.140 4.228 4.340 0.046 0.000 0.215 174 L C 1.976 178.873 176.870 0.045 0.000 1.119 174 L CA 0.981 55.809 54.840 -0.020 0.000 0.790 174 L CB -0.243 41.779 42.059 -0.062 0.000 0.919 174 L HN 0.284 nan 8.230 nan 0.000 0.443 175 L N -0.733 120.548 121.223 0.096 0.000 2.628 175 L HA 0.238 4.606 4.340 0.046 0.000 0.229 175 L C 1.357 178.285 176.870 0.097 0.000 1.137 175 L CA 0.453 55.376 54.840 0.139 0.000 0.909 175 L CB 0.035 42.192 42.059 0.163 0.000 1.137 175 L HN 0.425 nan 8.230 nan 0.000 0.470 176 G N -0.642 108.203 108.800 0.074 0.000 2.176 176 G HA2 -0.305 3.683 3.960 0.046 0.000 0.232 176 G HA3 -0.305 3.683 3.960 0.046 0.000 0.232 176 G C 0.443 175.383 174.900 0.067 0.000 0.986 176 G CA -0.016 45.119 45.100 0.058 0.000 0.643 176 G HN 0.329 nan 8.290 nan 0.000 0.522 177 C N 1.727 121.089 119.300 0.103 0.000 2.523 177 C HA 0.464 4.951 4.460 0.046 0.000 0.406 177 C C 1.886 176.960 174.990 0.140 0.000 1.449 177 C CA 0.692 59.793 59.018 0.138 0.000 1.588 177 C CB 0.195 28.062 27.740 0.212 0.000 2.514 177 C HN 0.411 nan 8.230 nan 0.000 0.606 178 K N 3.877 124.267 120.400 -0.016 0.000 2.334 178 K HA 0.082 4.430 4.320 0.046 0.000 0.195 178 K C -0.042 176.269 176.600 -0.481 0.000 1.045 178 K CA 1.029 57.169 56.287 -0.244 0.000 1.004 178 K CB 0.088 32.302 32.500 -0.475 0.000 0.837 178 K HN 0.852 nan 8.250 nan 0.000 0.510 179 Y N 1.553 121.851 120.300 -0.005 0.000 2.696 179 Y HA 0.150 4.728 4.550 0.046 0.000 0.378 179 Y C -0.113 175.744 175.900 -0.072 0.000 1.012 179 Y CA -1.572 56.460 58.100 -0.113 0.000 1.396 179 Y CB -0.277 38.156 38.460 -0.044 0.000 1.415 179 Y HN -0.043 nan 8.280 nan 0.000 0.569 180 Y N -0.931 119.450 120.300 0.135 0.000 2.299 180 Y HA 0.602 5.180 4.550 0.048 0.000 0.335 180 Y C 0.609 176.567 175.900 0.097 0.000 1.287 180 Y CA -1.392 56.776 58.100 0.113 0.000 1.424 180 Y CB 0.352 38.861 38.460 0.082 0.000 1.326 180 Y HN 0.185 nan 8.280 nan 0.000 0.567 181 S N -0.961 114.906 115.700 0.279 0.000 2.748 181 S HA 0.282 4.780 4.470 0.046 0.000 0.299 181 S C 1.045 175.718 174.600 0.122 0.000 1.119 181 S CA -0.184 58.100 58.200 0.140 0.000 0.997 181 S CB 0.703 63.959 63.200 0.094 0.000 1.223 181 S HN 0.947 nan 8.310 nan 0.000 0.541 182 T N -1.823 112.705 114.554 -0.043 0.000 2.929 182 T HA -0.028 4.349 4.350 0.046 0.000 0.271 182 T C 1.955 176.585 174.700 -0.117 0.000 1.085 182 T CA 1.130 63.061 62.100 -0.281 0.000 1.125 182 T CB -1.136 67.248 68.868 -0.808 0.000 0.874 182 T HN 0.960 nan 8.240 nan 0.000 0.494 183 A N 1.967 124.796 122.820 0.014 0.000 2.084 183 A HA -0.025 4.323 4.320 0.046 0.000 0.221 183 A C 2.680 180.368 177.584 0.173 0.000 1.161 183 A CA 1.876 53.979 52.037 0.111 0.000 0.653 183 A CB -1.242 17.824 19.000 0.109 0.000 0.802 183 A HN 0.909 nan 8.150 nan 0.000 0.457 184 V N -2.291 117.718 119.914 0.160 0.000 2.594 184 V HA -0.208 3.940 4.120 0.046 0.000 0.253 184 V C 1.639 177.866 176.094 0.222 0.000 1.069 184 V CA 2.346 64.735 62.300 0.149 0.000 1.082 184 V CB -0.716 31.130 31.823 0.038 0.000 0.680 184 V HN 0.409 nan 8.190 nan 0.000 0.469 185 D N 0.572 121.115 120.400 0.238 0.000 2.120 185 D HA 0.005 4.673 4.640 0.046 0.000 0.202 185 D C 2.299 178.745 176.300 0.244 0.000 0.972 185 D CA 1.274 55.424 54.000 0.250 0.000 0.837 185 D CB -0.113 40.905 40.800 0.364 0.000 0.989 185 D HN 0.380 nan 8.370 nan 0.000 0.469 186 I N 0.939 121.672 120.570 0.271 0.000 2.151 186 I HA -0.267 3.930 4.170 0.046 0.000 0.243 186 I C 2.418 178.671 176.117 0.226 0.000 1.080 186 I CA 0.989 62.422 61.300 0.222 0.000 1.339 186 I CB -1.120 37.005 38.000 0.209 0.000 1.039 186 I HN 0.300 nan 8.210 nan 0.000 0.409 187 W N 2.170 123.533 121.300 0.106 0.000 2.317 187 W HA -0.283 4.404 4.660 0.046 0.000 0.318 187 W C 2.679 179.287 176.519 0.148 0.000 1.227 187 W CA 2.308 59.721 57.345 0.113 0.000 1.269 187 W CB -0.467 29.050 29.460 0.096 0.000 1.155 187 W HN 0.133 nan 8.180 nan 0.000 0.484 188 S N 1.239 117.195 115.700 0.426 0.000 2.359 188 S HA -0.254 4.243 4.470 0.046 0.000 0.224 188 S C 1.720 176.405 174.600 0.142 0.000 1.035 188 S CA 1.637 60.034 58.200 0.329 0.000 1.018 188 S CB -1.083 62.268 63.200 0.251 0.000 0.876 188 S HN 0.251 nan 8.310 nan 0.000 0.448 189 L N 2.148 123.424 121.223 0.088 0.000 2.079 189 L HA -0.042 4.325 4.340 0.046 0.000 0.210 189 L C 2.232 179.155 176.870 0.087 0.000 1.081 189 L CA 1.909 56.780 54.840 0.051 0.000 0.752 189 L CB -1.314 40.772 42.059 0.045 0.000 0.896 189 L HN 0.335 nan 8.230 nan 0.000 0.433 190 G N -1.765 107.066 108.800 0.051 0.000 2.408 190 G HA2 -0.242 3.746 3.960 0.046 0.000 0.217 190 G HA3 -0.242 3.746 3.960 0.046 0.000 0.217 190 G C 1.591 176.478 174.900 -0.022 0.000 1.150 190 G CA 0.885 46.011 45.100 0.043 0.000 0.776 190 G HN 0.525 nan 8.290 nan 0.000 0.542 191 C N 0.362 119.623 119.300 -0.065 0.000 2.425 191 C HA 0.075 4.563 4.460 0.046 0.000 0.277 191 C C 2.806 177.873 174.990 0.129 0.000 1.280 191 C CA 0.311 59.324 59.018 -0.008 0.000 1.744 191 C CB -0.921 26.939 27.740 0.200 0.000 1.989 191 C HN 0.467 nan 8.230 nan 0.000 0.491 192 I N 0.066 120.736 120.570 0.166 0.000 2.202 192 I HA -0.203 3.995 4.170 0.046 0.000 0.242 192 I C 2.419 178.645 176.117 0.182 0.000 1.091 192 I CA 1.614 62.990 61.300 0.127 0.000 1.368 192 I CB -0.605 37.385 38.000 -0.016 0.000 1.058 192 I HN 0.361 nan 8.210 nan 0.000 0.410 193 F N 1.963 121.920 119.950 0.011 0.000 2.063 193 F HA -0.391 4.162 4.527 0.044 0.000 0.298 193 F C 2.579 178.371 175.800 -0.014 0.000 1.109 193 F CA 1.526 59.539 58.000 0.021 0.000 1.212 193 F CB -0.012 38.987 39.000 -0.002 0.000 0.973 193 F HN 0.073 nan 8.300 nan 0.000 0.480 194 A N -0.187 122.551 122.820 -0.137 0.000 1.933 194 A HA -0.268 4.080 4.320 0.046 0.000 0.218 194 A C 2.057 179.531 177.584 -0.183 0.000 1.175 194 A CA 1.827 53.669 52.037 -0.324 0.000 0.628 194 A CB -0.941 17.839 19.000 -0.367 0.000 0.814 194 A HN 0.655 nan 8.150 nan 0.000 0.444 195 E N -0.630 119.531 120.200 -0.065 0.000 2.072 195 E HA -0.154 4.223 4.350 0.046 0.000 0.191 195 E C 2.046 178.656 176.600 0.018 0.000 0.985 195 E CA 1.134 57.525 56.400 -0.015 0.000 0.801 195 E CB -0.210 29.546 29.700 0.093 0.000 0.750 195 E HN 0.639 nan 8.360 nan 0.000 0.452 196 M N 0.118 119.763 119.600 0.075 0.000 2.080 196 M HA -0.181 4.327 4.480 0.046 0.000 0.260 196 M C 2.326 178.657 176.300 0.052 0.000 1.068 196 M CA 1.265 56.628 55.300 0.104 0.000 1.109 196 M CB -0.124 32.599 32.600 0.206 0.000 1.342 196 M HN 0.107 nan 8.290 nan 0.000 0.405 197 V N 0.080 120.003 119.914 0.014 0.000 2.358 197 V HA -0.212 3.935 4.120 0.046 0.000 0.246 197 V C 2.484 178.537 176.094 -0.069 0.000 1.047 197 V CA 2.287 64.566 62.300 -0.035 0.000 1.035 197 V CB -1.087 30.657 31.823 -0.133 0.000 0.658 197 V HN 0.650 nan 8.190 nan 0.000 0.452 198 T N -3.184 111.310 114.554 -0.101 0.000 3.057 198 T HA 0.064 4.441 4.350 0.046 0.000 0.254 198 T C 1.095 175.746 174.700 -0.082 0.000 1.094 198 T CA 0.192 62.227 62.100 -0.108 0.000 1.088 198 T CB -0.087 68.688 68.868 -0.155 0.000 0.934 198 T HN 0.467 nan 8.240 nan 0.000 0.497 199 R N -0.205 120.260 120.500 -0.059 0.000 3.770 199 R HA -0.133 4.234 4.340 0.046 0.000 0.305 199 R C 0.031 176.301 176.300 -0.050 0.000 1.184 199 R CA 0.644 56.719 56.100 -0.041 0.000 0.823 199 R CB -1.895 28.381 30.300 -0.040 0.000 1.285 199 R HN 0.481 nan 8.270 nan 0.000 0.499 200 R N -0.068 120.384 120.500 -0.080 0.000 2.771 200 R HA 0.646 5.014 4.340 0.046 0.000 0.274 200 R C -0.848 175.369 176.300 -0.139 0.000 0.987 200 R CA -0.053 55.982 56.100 -0.107 0.000 0.908 200 R CB 1.573 31.789 30.300 -0.140 0.000 1.213 200 R HN 0.191 nan 8.270 nan 0.000 0.468 201 A N 3.312 126.024 122.820 -0.180 0.000 2.520 201 A HA 0.050 4.398 4.320 0.046 0.000 0.245 201 A C 0.846 178.197 177.584 -0.389 0.000 1.072 201 A CA -0.194 51.681 52.037 -0.271 0.000 0.761 201 A CB 0.246 18.917 19.000 -0.548 0.000 1.004 201 A HN 0.746 nan 8.150 nan 0.000 0.499 202 L N 2.833 123.797 121.223 -0.433 0.000 1.976 202 L HA 0.079 4.446 4.340 0.046 0.000 0.209 202 L C 0.563 176.957 176.870 -0.794 0.000 1.071 202 L CA 1.925 56.335 54.840 -0.716 0.000 0.746 202 L CB -0.463 41.032 42.059 -0.940 0.000 0.890 202 L HN 0.655 nan 8.230 nan 0.000 0.432 203 F N 0.941 120.707 119.950 -0.305 0.000 2.550 203 F HA 0.351 4.909 4.527 0.052 0.000 0.348 203 F C -2.081 173.395 175.800 -0.540 0.000 1.219 203 F CA -1.744 56.072 58.000 -0.307 0.000 1.203 203 F CB 0.714 39.637 39.000 -0.128 0.000 1.436 203 F HN 0.048 nan 8.300 nan 0.000 0.541 204 P HA 0.182 nan 4.420 nan 0.000 0.226 204 P C 0.262 177.206 177.300 -0.595 0.000 1.832 204 P CA 0.163 62.407 63.100 -1.427 0.000 1.092 204 P CB 0.746 31.565 31.700 -1.468 0.000 1.873 205 G N 2.164 110.844 108.800 -0.200 0.000 2.420 205 G HA2 0.332 4.320 3.960 0.046 0.000 0.284 205 G HA3 0.332 4.320 3.960 0.046 0.000 0.284 205 G C 0.287 175.308 174.900 0.202 0.000 1.177 205 G CA -0.523 44.589 45.100 0.020 0.000 0.841 205 G HN 0.320 nan 8.290 nan 0.000 0.527 206 D N -1.510 118.950 120.400 0.101 0.000 2.440 206 D HA 0.161 4.828 4.640 0.046 0.000 0.216 206 D C 0.692 177.010 176.300 0.030 0.000 1.150 206 D CA 0.128 54.187 54.000 0.099 0.000 0.832 206 D CB 0.198 41.047 40.800 0.081 0.000 0.992 206 D HN 0.449 nan 8.370 nan 0.000 0.502 207 S N -1.753 113.945 115.700 -0.004 0.000 2.636 207 S HA 0.282 4.779 4.470 0.046 0.000 0.268 207 S C 0.422 174.975 174.600 -0.079 0.000 1.159 207 S CA -0.848 57.327 58.200 -0.042 0.000 0.815 207 S CB 1.476 64.637 63.200 -0.064 0.000 1.130 207 S HN -0.137 nan 8.310 nan 0.000 0.471 208 E N -0.342 119.802 120.200 -0.094 0.000 2.106 208 E HA -0.067 4.311 4.350 0.046 0.000 0.192 208 E C 1.411 177.887 176.600 -0.207 0.000 0.984 208 E CA 1.137 57.467 56.400 -0.116 0.000 0.806 208 E CB -0.178 29.470 29.700 -0.087 0.000 0.750 208 E HN 0.526 nan 8.360 nan 0.000 0.458 209 I N 1.249 121.657 120.570 -0.270 0.000 2.480 209 I HA -0.158 4.039 4.170 0.046 0.000 0.251 209 I C 1.806 177.557 176.117 -0.610 0.000 1.124 209 I CA 1.150 62.148 61.300 -0.503 0.000 1.444 209 I CB -0.017 37.682 38.000 -0.501 0.000 1.098 209 I HN -0.059 nan 8.210 nan 0.000 0.428 210 D N -0.418 119.768 120.400 -0.357 0.000 2.117 210 D HA -0.283 4.385 4.640 0.046 0.000 0.197 210 D C 2.144 178.321 176.300 -0.204 0.000 0.987 210 D CA 1.296 55.153 54.000 -0.238 0.000 0.829 210 D CB 0.004 40.727 40.800 -0.128 0.000 0.961 210 D HN 0.290 nan 8.370 nan 0.000 0.460 211 Q N -0.293 119.398 119.800 -0.182 0.000 2.061 211 Q HA -0.120 4.247 4.340 0.046 0.000 0.204 211 Q C 2.035 177.878 176.000 -0.263 0.000 0.984 211 Q CA 1.225 56.937 55.803 -0.152 0.000 0.846 211 Q CB -0.663 28.022 28.738 -0.089 0.000 0.902 211 Q HN 0.379 nan 8.270 nan 0.000 0.421 212 L N -0.462 120.546 121.223 -0.357 0.000 2.017 212 L HA -0.081 4.287 4.340 0.046 0.000 0.208 212 L C 2.107 178.557 176.870 -0.699 0.000 1.073 212 L CA 1.792 56.289 54.840 -0.572 0.000 0.745 212 L CB -0.635 41.055 42.059 -0.615 0.000 0.894 212 L HN 0.403 nan 8.230 nan 0.000 0.432 213 F N -0.982 118.564 119.950 -0.673 0.000 2.234 213 F HA -0.199 4.354 4.527 0.044 0.000 0.299 213 F C 2.539 178.040 175.800 -0.499 0.000 1.087 213 F CA 0.302 57.982 58.000 -0.533 0.000 1.340 213 F CB -0.163 38.685 39.000 -0.254 0.000 1.031 213 F HN 0.068 nan 8.300 nan 0.000 0.500 214 R N 0.678 121.054 120.500 -0.207 0.000 2.081 214 R HA -0.146 4.221 4.340 0.046 0.000 0.235 214 R C 2.098 178.234 176.300 -0.274 0.000 1.131 214 R CA 1.423 57.408 56.100 -0.191 0.000 0.960 214 R CB -0.451 29.801 30.300 -0.080 0.000 0.856 214 R HN 0.294 nan 8.270 nan 0.000 0.436 215 I N 0.035 120.296 120.570 -0.514 0.000 2.163 215 I HA -0.324 3.874 4.170 0.046 0.000 0.243 215 I C 2.031 178.198 176.117 0.084 0.000 1.085 215 I CA 1.641 62.577 61.300 -0.606 0.000 1.347 215 I CB -0.373 37.401 38.000 -0.376 0.000 1.044 215 I HN 0.160 nan 8.210 nan 0.000 0.408 216 F N 0.614 120.544 119.950 -0.032 0.000 2.134 216 F HA -0.186 4.370 4.527 0.047 0.000 0.299 216 F C 2.813 178.616 175.800 0.005 0.000 1.097 216 F CA 0.623 58.697 58.000 0.122 0.000 1.264 216 F CB -0.317 38.816 39.000 0.222 0.000 1.001 216 F HN -0.036 nan 8.300 nan 0.000 0.479 217 R N -0.312 120.091 120.500 -0.161 0.000 2.115 217 R HA -0.097 4.270 4.340 0.046 0.000 0.230 217 R C 1.997 178.257 176.300 -0.066 0.000 1.111 217 R CA 1.673 57.554 56.100 -0.366 0.000 0.976 217 R CB -0.489 29.441 30.300 -0.616 0.000 0.870 217 R HN 0.190 nan 8.270 nan 0.000 0.445 218 T N 0.646 115.228 114.554 0.047 0.000 2.901 218 T HA 0.095 4.473 4.350 0.046 0.000 0.252 218 T C 1.474 176.259 174.700 0.140 0.000 1.035 218 T CA 0.724 62.883 62.100 0.098 0.000 1.142 218 T CB 0.204 69.210 68.868 0.230 0.000 0.869 218 T HN 0.110 nan 8.240 nan 0.000 0.442 219 L N 0.530 121.892 121.223 0.231 0.000 2.728 219 L HA 0.450 4.818 4.340 0.046 0.000 0.238 219 L C 1.008 178.112 176.870 0.390 0.000 1.143 219 L CA -0.467 54.548 54.840 0.291 0.000 0.937 219 L CB -0.352 41.847 42.059 0.233 0.000 1.225 219 L HN 0.344 nan 8.230 nan 0.000 0.507 220 G N 0.450 109.449 108.800 0.332 0.000 2.722 220 G HA2 -0.202 3.785 3.960 0.046 0.000 0.686 220 G HA3 -0.202 3.785 3.960 0.046 0.000 0.686 220 G C -0.229 174.797 174.900 0.210 0.000 1.282 220 G CA -0.765 44.504 45.100 0.282 0.000 0.817 220 G HN -0.023 nan 8.290 nan 0.000 0.605 221 T N 4.983 119.568 114.554 0.051 0.000 2.853 221 T HA 0.450 4.828 4.350 0.046 0.000 0.298 221 T C -1.110 173.353 174.700 -0.395 0.000 0.978 221 T CA 0.374 62.253 62.100 -0.369 0.000 1.152 221 T CB 0.969 69.684 68.868 -0.256 0.000 0.914 221 T HN 0.658 nan 8.240 nan 0.000 0.539 222 P HA 0.365 nan 4.420 nan 0.000 0.274 222 P C -0.999 176.158 177.300 -0.239 0.000 1.231 222 P CA -0.442 62.336 63.100 -0.538 0.000 0.790 222 P CB 0.890 32.111 31.700 -0.799 0.000 0.951 223 D N -0.580 119.742 120.400 -0.130 0.000 2.744 223 D HA 0.131 4.798 4.640 0.046 0.000 0.304 223 D C 0.706 176.963 176.300 -0.071 0.000 1.179 223 D CA -0.578 53.358 54.000 -0.105 0.000 1.024 223 D CB 0.135 40.897 40.800 -0.064 0.000 1.453 223 D HN 0.106 nan 8.370 nan 0.000 0.529 224 E N -0.404 119.740 120.200 -0.093 0.000 2.331 224 E HA -0.051 4.326 4.350 0.046 0.000 0.199 224 E C 1.878 178.481 176.600 0.004 0.000 1.008 224 E CA 0.537 56.902 56.400 -0.058 0.000 0.843 224 E CB -0.075 29.579 29.700 -0.076 0.000 0.761 224 E HN 0.341 nan 8.360 nan 0.000 0.507 225 V N 0.506 120.425 119.914 0.008 0.000 2.283 225 V HA -0.154 3.994 4.120 0.046 0.000 0.243 225 V C 2.362 178.486 176.094 0.051 0.000 1.039 225 V CA 1.508 63.822 62.300 0.024 0.000 1.016 225 V CB -0.379 31.455 31.823 0.018 0.000 0.650 225 V HN 0.138 nan 8.190 nan 0.000 0.449 226 V N -1.718 118.240 119.914 0.073 0.000 2.788 226 V HA -0.013 4.135 4.120 0.046 0.000 0.251 226 V C 0.399 176.596 176.094 0.171 0.000 1.068 226 V CA 0.916 63.280 62.300 0.106 0.000 1.090 226 V CB 0.350 32.260 31.823 0.145 0.000 0.710 226 V HN 0.699 nan 8.190 nan 0.000 0.467 227 W N 2.306 123.587 121.300 -0.032 0.000 2.481 227 W HA 0.507 5.194 4.660 0.045 0.000 0.285 227 W C -3.155 173.332 176.519 -0.052 0.000 1.017 227 W CA -3.359 53.972 57.345 -0.023 0.000 1.499 227 W CB 0.803 30.238 29.460 -0.041 0.000 1.381 227 W HN 0.137 nan 8.180 nan 0.000 0.390 228 P HA 0.256 nan 4.420 nan 0.000 0.267 228 P C 0.805 178.136 177.300 0.052 0.000 1.205 228 P CA 1.958 65.124 63.100 0.109 0.000 0.765 228 P CB 0.884 32.644 31.700 0.100 0.000 0.828 229 G N 1.886 110.626 108.800 -0.100 0.000 2.195 229 G HA2 -0.298 3.689 3.960 0.046 0.000 0.246 229 G HA3 -0.298 3.689 3.960 0.046 0.000 0.246 229 G C 0.977 175.631 174.900 -0.410 0.000 0.984 229 G CA 0.151 45.141 45.100 -0.183 0.000 0.633 229 G HN 0.502 nan 8.290 nan 0.000 0.525 230 V N 1.791 121.333 119.914 -0.619 0.000 2.407 230 V HA -0.093 4.055 4.120 0.046 0.000 0.248 230 V C 2.992 178.556 176.094 -0.884 0.000 1.055 230 V CA 3.820 65.546 62.300 -0.956 0.000 1.049 230 V CB -0.504 30.735 31.823 -0.974 0.000 0.662 230 V HN 1.060 nan 8.190 nan 0.000 0.455 231 T N -1.893 112.141 114.554 -0.866 0.000 3.072 231 T HA -0.055 4.323 4.350 0.046 0.000 0.266 231 T C 1.336 175.751 174.700 -0.476 0.000 1.127 231 T CA 1.066 62.513 62.100 -1.088 0.000 1.107 231 T CB -0.406 68.067 68.868 -0.658 0.000 0.910 231 T HN 0.703 nan 8.240 nan 0.000 0.513 232 S N 0.521 116.025 115.700 -0.327 0.000 2.537 232 S HA 0.459 4.956 4.470 0.046 0.000 0.246 232 S C 0.303 174.834 174.600 -0.114 0.000 1.036 232 S CA -0.924 57.181 58.200 -0.158 0.000 1.041 232 S CB -0.593 62.535 63.200 -0.121 0.000 0.799 232 S HN 0.380 nan 8.310 nan 0.000 0.456 233 M N 1.653 121.179 119.600 -0.124 0.000 2.274 233 M HA 0.330 4.837 4.480 0.046 0.000 0.344 233 M C -1.718 174.598 176.300 0.026 0.000 1.161 233 M CA -2.137 53.130 55.300 -0.054 0.000 1.126 233 M CB 0.721 33.264 32.600 -0.096 0.000 1.522 233 M HN -0.041 nan 8.290 nan 0.000 0.461 234 P HA -0.175 nan 4.420 nan 0.000 0.217 234 P C 0.206 177.532 177.300 0.044 0.000 1.151 234 P CA 1.508 64.628 63.100 0.032 0.000 0.849 234 P CB 0.184 31.901 31.700 0.029 0.000 0.787 235 D N -3.574 116.871 120.400 0.075 0.000 2.402 235 D HA 0.044 4.711 4.640 0.046 0.000 0.216 235 D C 0.147 176.515 176.300 0.114 0.000 1.128 235 D CA -0.310 53.739 54.000 0.082 0.000 0.833 235 D CB -0.305 40.554 40.800 0.098 0.000 0.971 235 D HN 0.207 nan 8.370 nan 0.000 0.503 236 Y N 2.244 122.539 120.300 -0.009 0.000 2.411 236 Y HA 0.128 4.706 4.550 0.045 0.000 0.333 236 Y C 0.001 175.677 175.900 -0.373 0.000 1.186 236 Y CA 0.069 58.116 58.100 -0.088 0.000 1.381 236 Y CB 0.531 38.936 38.460 -0.092 0.000 1.273 236 Y HN -0.387 nan 8.280 nan 0.000 0.546 237 K N 7.721 127.072 120.400 -1.748 0.000 2.463 237 K HA 0.261 4.609 4.320 0.046 0.000 0.255 237 K C -2.306 173.513 176.600 -1.301 0.000 0.942 237 K CA -2.024 53.515 56.287 -1.247 0.000 0.814 237 K CB 1.606 33.489 32.500 -1.030 0.000 1.122 237 K HN 0.403 nan 8.250 nan 0.000 0.425 238 P HA -0.168 nan 4.420 nan 0.000 0.222 238 P C 0.874 178.034 177.300 -0.233 0.000 1.142 238 P CA 1.190 64.171 63.100 -0.198 0.000 0.788 238 P CB 0.278 31.946 31.700 -0.052 0.000 0.767 239 S N -2.782 112.738 115.700 -0.300 0.000 2.603 239 S HA 0.035 4.533 4.470 0.046 0.000 0.220 239 S C 0.565 175.118 174.600 -0.077 0.000 0.967 239 S CA -0.331 57.770 58.200 -0.165 0.000 0.920 239 S CB -1.034 62.095 63.200 -0.119 0.000 0.773 239 S HN -0.151 nan 8.310 nan 0.000 0.529 240 F N 3.742 123.585 119.950 -0.178 0.000 2.607 240 F HA 0.332 4.888 4.527 0.049 0.000 0.374 240 F C -1.814 173.794 175.800 -0.320 0.000 1.104 240 F CA -2.545 55.360 58.000 -0.158 0.000 1.296 240 F CB -0.784 38.162 39.000 -0.091 0.000 1.085 240 F HN 0.082 nan 8.300 nan 0.000 0.584 241 P HA 0.065 nan 4.420 nan 0.000 0.269 241 P C -0.935 175.882 177.300 -0.806 0.000 1.217 241 P CA -0.139 62.489 63.100 -0.786 0.000 0.783 241 P CB 0.438 31.268 31.700 -1.450 0.000 0.898 242 K N 1.561 121.548 120.400 -0.689 0.000 2.499 242 K HA 0.220 4.568 4.320 0.046 0.000 0.215 242 K C -0.591 175.819 176.600 -0.317 0.000 1.041 242 K CA -0.328 55.728 56.287 -0.386 0.000 1.031 242 K CB 0.505 32.880 32.500 -0.208 0.000 1.479 242 K HN 0.471 nan 8.250 nan 0.000 0.518 243 W N 1.001 122.273 121.300 -0.047 0.000 2.283 243 W HA 0.454 5.145 4.660 0.052 0.000 0.341 243 W C 0.469 176.992 176.519 0.006 0.000 1.206 243 W CA -0.980 56.357 57.345 -0.013 0.000 1.294 243 W CB 0.908 30.372 29.460 0.007 0.000 1.154 243 W HN 0.358 nan 8.180 nan 0.000 0.613 244 A N 2.226 125.204 122.820 0.265 0.000 2.295 244 A HA 0.558 4.906 4.320 0.046 0.000 0.318 244 A C -0.004 177.685 177.584 0.175 0.000 1.134 244 A CA -0.786 51.353 52.037 0.169 0.000 0.827 244 A CB 0.799 19.870 19.000 0.119 0.000 1.136 244 A HN 0.676 nan 8.150 nan 0.000 0.493 245 R N 0.930 121.525 120.500 0.158 0.000 2.539 245 R HA 0.289 4.657 4.340 0.046 0.000 0.275 245 R C -0.354 176.022 176.300 0.126 0.000 1.077 245 R CA 0.030 56.231 56.100 0.167 0.000 1.097 245 R CB 0.392 30.808 30.300 0.194 0.000 1.018 245 R HN 0.842 nan 8.270 nan 0.000 0.483 246 Q N 0.595 120.458 119.800 0.105 0.000 2.204 246 Q HA 0.280 4.647 4.340 0.046 0.000 0.254 246 Q C -0.661 175.388 176.000 0.081 0.000 0.981 246 Q CA -0.151 55.689 55.803 0.061 0.000 0.897 246 Q CB 1.553 30.295 28.738 0.005 0.000 1.273 246 Q HN 0.828 nan 8.270 nan 0.000 0.464 247 D N 0.251 120.686 120.400 0.059 0.000 2.302 247 D HA 0.165 4.833 4.640 0.046 0.000 0.248 247 D C -0.038 176.308 176.300 0.078 0.000 1.094 247 D CA -0.354 53.706 54.000 0.099 0.000 0.897 247 D CB 0.366 41.206 40.800 0.065 0.000 1.200 247 D HN 0.573 nan 8.370 nan 0.000 0.429 248 F N 0.428 120.354 119.950 -0.040 0.000 2.293 248 F HA -0.080 4.477 4.527 0.050 0.000 0.300 248 F C 3.018 178.762 175.800 -0.093 0.000 1.086 248 F CA 1.888 59.841 58.000 -0.077 0.000 1.375 248 F CB 0.316 39.263 39.000 -0.088 0.000 1.045 248 F HN 0.496 nan 8.300 nan 0.000 0.516 249 S N -0.342 115.410 115.700 0.086 0.000 2.442 249 S HA -0.259 4.239 4.470 0.046 0.000 0.236 249 S C 1.932 176.507 174.600 -0.041 0.000 1.007 249 S CA 1.316 59.523 58.200 0.011 0.000 0.965 249 S CB -0.487 62.723 63.200 0.016 0.000 0.773 249 S HN 0.473 nan 8.310 nan 0.000 0.504 250 K N 0.657 121.023 120.400 -0.057 0.000 2.186 250 K HA 0.122 4.469 4.320 0.046 0.000 0.202 250 K C 1.774 178.283 176.600 -0.152 0.000 1.052 250 K CA 0.951 57.185 56.287 -0.088 0.000 0.965 250 K CB -0.077 32.382 32.500 -0.070 0.000 0.746 250 K HN 0.308 nan 8.250 nan 0.000 0.457 251 V N 0.862 120.637 119.914 -0.233 0.000 2.488 251 V HA -0.101 4.046 4.120 0.046 0.000 0.246 251 V C 1.183 177.085 176.094 -0.320 0.000 1.046 251 V CA 1.362 63.459 62.300 -0.338 0.000 1.053 251 V CB 0.659 32.140 31.823 -0.569 0.000 0.679 251 V HN 0.351 nan 8.190 nan 0.000 0.458 252 V N -3.930 115.820 119.914 -0.273 0.000 2.575 252 V HA 0.432 4.580 4.120 0.046 0.000 0.281 252 V C -1.731 174.267 176.094 -0.160 0.000 1.087 252 V CA -1.330 60.826 62.300 -0.240 0.000 1.193 252 V CB 0.367 32.005 31.823 -0.309 0.000 1.426 252 V HN 0.202 nan 8.190 nan 0.000 0.623 253 P HA -0.133 nan 4.420 nan 0.000 0.217 253 P C -0.924 176.336 177.300 -0.068 0.000 1.162 253 P CA 2.603 65.653 63.100 -0.084 0.000 0.901 253 P CB -1.018 30.637 31.700 -0.075 0.000 0.793 254 P HA -0.024 nan 4.420 nan 0.000 0.230 254 P C 0.453 177.730 177.300 -0.038 0.000 1.158 254 P CA 0.439 63.512 63.100 -0.046 0.000 0.769 254 P CB -0.124 31.550 31.700 -0.044 0.000 0.807 255 L N 2.540 123.721 121.223 -0.069 0.000 2.455 255 L HA 0.077 4.445 4.340 0.046 0.000 0.272 255 L C 0.465 177.314 176.870 -0.034 0.000 1.174 255 L CA -0.226 54.575 54.840 -0.066 0.000 0.869 255 L CB -0.282 41.670 42.059 -0.179 0.000 1.130 255 L HN -0.056 nan 8.230 nan 0.000 0.474 256 D N 1.920 122.331 120.400 0.019 0.000 2.371 256 D HA 0.001 4.668 4.640 0.046 0.000 0.242 256 D C 0.852 177.154 176.300 0.003 0.000 1.218 256 D CA -0.212 53.807 54.000 0.032 0.000 0.945 256 D CB 0.517 41.368 40.800 0.086 0.000 1.137 256 D HN 0.579 nan 8.370 nan 0.000 0.464 257 E N -0.320 119.890 120.200 0.016 0.000 2.085 257 E HA -0.220 4.157 4.350 0.046 0.000 0.194 257 E C 1.187 177.789 176.600 0.004 0.000 0.994 257 E CA 1.629 58.031 56.400 0.003 0.000 0.801 257 E CB -0.261 29.448 29.700 0.015 0.000 0.743 257 E HN 0.490 nan 8.360 nan 0.000 0.453 258 D N -0.952 119.487 120.400 0.065 0.000 2.117 258 D HA -0.115 4.553 4.640 0.046 0.000 0.197 258 D C 1.842 178.058 176.300 -0.141 0.000 0.987 258 D CA 1.470 55.551 54.000 0.134 0.000 0.829 258 D CB -0.575 40.408 40.800 0.305 0.000 0.961 258 D HN 0.384 nan 8.370 nan 0.000 0.460 259 G N 0.788 109.352 108.800 -0.394 0.000 2.408 259 G HA2 -0.242 3.746 3.960 0.046 0.000 0.217 259 G HA3 -0.242 3.746 3.960 0.046 0.000 0.217 259 G C 1.725 176.346 174.900 -0.465 0.000 1.150 259 G CA 0.194 44.726 45.100 -0.947 0.000 0.776 259 G HN 0.210 nan 8.290 nan 0.000 0.542 260 R N 0.395 120.736 120.500 -0.265 0.000 2.092 260 R HA -0.015 4.353 4.340 0.046 0.000 0.231 260 R C 2.862 179.018 176.300 -0.241 0.000 1.119 260 R CA 1.217 57.217 56.100 -0.168 0.000 0.970 260 R CB -0.564 29.700 30.300 -0.059 0.000 0.864 260 R HN 0.411 nan 8.270 nan 0.000 0.440 261 S N 1.452 117.040 115.700 -0.187 0.000 2.353 261 S HA -0.159 4.339 4.470 0.046 0.000 0.222 261 S C 1.984 176.471 174.600 -0.189 0.000 1.035 261 S CA 1.280 59.397 58.200 -0.138 0.000 1.025 261 S CB -0.213 63.023 63.200 0.061 0.000 0.902 261 S HN 0.254 nan 8.310 nan 0.000 0.440 262 L N 1.351 122.355 121.223 -0.365 0.000 2.042 262 L HA 0.025 4.393 4.340 0.046 0.000 0.210 262 L C 2.218 178.955 176.870 -0.222 0.000 1.076 262 L CA 1.872 56.418 54.840 -0.491 0.000 0.749 262 L CB -0.858 40.671 42.059 -0.884 0.000 0.893 262 L HN 0.486 nan 8.230 nan 0.000 0.432 263 L N -0.478 120.656 121.223 -0.148 0.000 2.046 263 L HA -0.181 4.186 4.340 0.046 0.000 0.208 263 L C 2.712 179.500 176.870 -0.138 0.000 1.077 263 L CA 2.164 56.977 54.840 -0.045 0.000 0.747 263 L CB -0.877 41.145 42.059 -0.062 0.000 0.896 263 L HN 0.606 nan 8.230 nan 0.000 0.432 264 S N -1.589 113.865 115.700 -0.410 0.000 2.423 264 S HA -0.205 4.292 4.470 0.046 0.000 0.231 264 S C 1.787 176.030 174.600 -0.595 0.000 1.014 264 S CA 1.036 58.843 58.200 -0.655 0.000 0.965 264 S CB -0.614 61.908 63.200 -1.130 0.000 0.785 264 S HN 0.709 nan 8.310 nan 0.000 0.495 265 Q N 0.069 119.588 119.800 -0.468 0.000 2.378 265 Q HA 0.234 4.601 4.340 0.046 0.000 0.205 265 Q C 1.873 177.734 176.000 -0.231 0.000 0.954 265 Q CA 0.797 56.319 55.803 -0.468 0.000 0.901 265 Q CB -0.281 28.363 28.738 -0.157 0.000 0.981 265 Q HN 0.632 nan 8.270 nan 0.000 0.483 266 M N -0.191 119.319 119.600 -0.150 0.000 2.514 266 M HA 0.039 4.546 4.480 0.046 0.000 0.258 266 M C 1.009 177.270 176.300 -0.066 0.000 1.119 266 M CA 0.815 56.089 55.300 -0.044 0.000 1.111 266 M CB 0.542 33.137 32.600 -0.008 0.000 1.390 266 M HN 0.110 nan 8.290 nan 0.000 0.475 267 L N -1.342 119.787 121.223 -0.156 0.000 2.965 267 L HA 0.232 4.600 4.340 0.046 0.000 0.254 267 L C -0.101 176.806 176.870 0.063 0.000 1.220 267 L CA -0.341 54.374 54.840 -0.208 0.000 1.023 267 L CB -0.562 41.310 42.059 -0.311 0.000 1.355 267 L HN 0.204 nan 8.230 nan 0.000 0.545 268 H N -0.872 118.240 119.070 0.070 0.000 3.004 268 H HA -0.046 4.539 4.556 0.047 0.000 0.316 268 H C 0.675 176.024 175.328 0.035 0.000 1.014 268 H CA 0.050 56.126 56.048 0.047 0.000 1.454 268 H CB 0.832 30.608 29.762 0.024 0.000 1.472 268 H HN 0.091 nan 8.280 nan 0.000 0.571 269 Y N 1.107 121.485 120.300 0.128 0.000 2.040 269 Y HA -0.284 4.294 4.550 0.047 0.000 0.275 269 Y C 1.630 176.914 175.900 -1.026 0.000 1.171 269 Y CA 1.148 59.077 58.100 -0.285 0.000 1.123 269 Y CB 0.092 38.496 38.460 -0.093 0.000 0.963 269 Y HN 0.655 nan 8.280 nan 0.000 0.493 270 D N 0.228 120.195 120.400 -0.722 0.000 2.382 270 D HA -0.003 4.665 4.640 0.046 0.000 0.259 270 D C -1.934 174.141 176.300 -0.375 0.000 1.224 270 D CA -1.712 51.757 54.000 -0.886 0.000 0.894 270 D CB 1.193 41.775 40.800 -0.365 0.000 1.127 270 D HN 0.025 nan 8.370 nan 0.000 0.487 271 P HA -0.101 nan 4.420 nan 0.000 0.218 271 P C 0.514 177.828 177.300 0.023 0.000 1.148 271 P CA 1.113 64.190 63.100 -0.038 0.000 0.822 271 P CB 0.237 31.973 31.700 0.061 0.000 0.784 272 N N -1.031 117.683 118.700 0.024 0.000 2.459 272 N HA -0.048 4.720 4.740 0.046 0.000 0.181 272 N C 1.395 176.925 175.510 0.034 0.000 1.046 272 N CA 0.728 53.803 53.050 0.042 0.000 0.904 272 N CB -0.252 38.267 38.487 0.054 0.000 0.964 272 N HN 0.189 nan 8.380 nan 0.000 0.444 273 K N 0.162 120.566 120.400 0.007 0.000 2.262 273 K HA 0.086 4.434 4.320 0.046 0.000 0.200 273 K C 0.507 177.202 176.600 0.158 0.000 1.049 273 K CA -0.022 56.277 56.287 0.021 0.000 0.979 273 K CB 0.273 32.692 32.500 -0.135 0.000 0.773 273 K HN 0.073 nan 8.250 nan 0.000 0.474 274 R N 2.022 122.614 120.500 0.154 0.000 2.585 274 R HA 0.029 4.396 4.340 0.046 0.000 0.275 274 R C -0.022 176.369 176.300 0.152 0.000 1.018 274 R CA 0.021 56.233 56.100 0.187 0.000 1.072 274 R CB 0.195 30.590 30.300 0.159 0.000 0.953 274 R HN 0.130 nan 8.270 nan 0.000 0.419 275 I N 3.389 124.042 120.570 0.138 0.000 2.648 275 I HA -0.072 4.125 4.170 0.046 0.000 0.284 275 I C 0.462 176.652 176.117 0.123 0.000 1.153 275 I CA 0.406 61.779 61.300 0.123 0.000 1.426 275 I CB 0.774 38.840 38.000 0.110 0.000 1.381 275 I HN 0.789 nan 8.210 nan 0.000 0.571 276 S N 5.920 121.690 115.700 0.117 0.000 2.593 276 S HA 0.289 4.786 4.470 0.046 0.000 0.269 276 S C 1.152 175.830 174.600 0.129 0.000 1.334 276 S CA -0.118 58.156 58.200 0.124 0.000 1.015 276 S CB 1.662 64.924 63.200 0.103 0.000 0.912 276 S HN 0.813 nan 8.310 nan 0.000 0.541 277 A N 2.364 125.274 122.820 0.150 0.000 1.873 277 A HA -0.141 4.206 4.320 0.046 0.000 0.218 277 A C 2.226 179.838 177.584 0.047 0.000 1.193 277 A CA 1.912 54.005 52.037 0.092 0.000 0.629 277 A CB -1.048 17.995 19.000 0.072 0.000 0.826 277 A HN 0.940 nan 8.150 nan 0.000 0.447 278 K N -0.710 119.721 120.400 0.051 0.000 2.063 278 K HA -0.122 4.225 4.320 0.046 0.000 0.208 278 K C 2.252 178.890 176.600 0.063 0.000 1.048 278 K CA 1.288 57.595 56.287 0.034 0.000 0.928 278 K CB -0.306 32.215 32.500 0.036 0.000 0.713 278 K HN 0.476 nan 8.250 nan 0.000 0.442 279 A N 0.937 123.809 122.820 0.088 0.000 1.968 279 A HA 0.003 4.351 4.320 0.046 0.000 0.217 279 A C 2.249 179.934 177.584 0.169 0.000 1.169 279 A CA 1.447 53.552 52.037 0.114 0.000 0.638 279 A CB -0.427 18.637 19.000 0.107 0.000 0.812 279 A HN 0.330 nan 8.150 nan 0.000 0.446 280 A N -0.040 122.883 122.820 0.172 0.000 1.972 280 A HA -0.013 4.334 4.320 0.046 0.000 0.219 280 A C 2.053 179.840 177.584 0.339 0.000 1.169 280 A CA 1.330 53.518 52.037 0.252 0.000 0.635 280 A CB -0.562 18.554 19.000 0.193 0.000 0.810 280 A HN 0.471 nan 8.150 nan 0.000 0.446 281 L N -0.982 120.338 121.223 0.162 0.000 2.191 281 L HA -0.158 4.210 4.340 0.046 0.000 0.212 281 L C 2.635 179.689 176.870 0.306 0.000 1.103 281 L CA 0.949 55.850 54.840 0.101 0.000 0.769 281 L CB -0.312 41.689 42.059 -0.096 0.000 0.908 281 L HN 0.420 nan 8.230 nan 0.000 0.438 282 A N -2.210 120.768 122.820 0.263 0.000 2.278 282 A HA -0.040 4.307 4.320 0.046 0.000 0.212 282 A C 0.821 178.574 177.584 0.281 0.000 1.213 282 A CA -0.137 52.044 52.037 0.241 0.000 0.840 282 A CB -0.672 18.416 19.000 0.147 0.000 0.866 282 A HN 0.298 nan 8.150 nan 0.000 0.489 283 H N 0.733 119.983 119.070 0.300 0.000 2.732 283 H HA 0.151 4.736 4.556 0.048 0.000 0.351 283 H C -1.849 173.600 175.328 0.203 0.000 1.090 283 H CA -1.419 54.765 56.048 0.228 0.000 1.431 283 H CB 1.277 31.172 29.762 0.221 0.000 1.447 283 H HN 0.014 nan 8.280 nan 0.000 0.582 284 P HA -0.147 nan 4.420 nan 0.000 0.221 284 P C 1.526 178.960 177.300 0.223 0.000 1.145 284 P CA 0.874 64.034 63.100 0.101 0.000 0.795 284 P CB -0.265 31.415 31.700 -0.034 0.000 0.775 285 F N -0.552 119.518 119.950 0.200 0.000 2.147 285 F HA -0.212 4.341 4.527 0.043 0.000 0.301 285 F C 1.041 176.648 175.800 -0.321 0.000 1.084 285 F CA 1.132 59.031 58.000 -0.168 0.000 1.268 285 F CB -0.202 38.500 39.000 -0.496 0.000 1.009 285 F HN -0.180 nan 8.300 nan 0.000 0.486 286 F N 0.083 120.063 119.950 0.050 0.000 2.713 286 F HA 0.115 4.668 4.527 0.044 0.000 0.294 286 F C 1.910 177.601 175.800 -0.181 0.000 1.152 286 F CA -0.177 57.717 58.000 -0.177 0.000 1.385 286 F CB -0.787 38.171 39.000 -0.070 0.000 0.981 286 F HN 0.086 nan 8.300 nan 0.000 0.514 287 Q N 1.376 121.174 119.800 -0.004 0.000 2.049 287 Q HA -0.160 4.207 4.340 0.046 0.000 0.198 287 Q C 0.945 176.901 176.000 -0.073 0.000 0.971 287 Q CA 1.798 57.593 55.803 -0.014 0.000 0.833 287 Q CB -0.093 28.644 28.738 -0.002 0.000 0.896 287 Q HN 0.489 nan 8.270 nan 0.000 0.434 288 D N 0.523 120.855 120.400 -0.114 0.000 2.561 288 D HA 0.019 4.686 4.640 0.046 0.000 0.232 288 D C 0.196 176.394 176.300 -0.170 0.000 1.198 288 D CA -0.286 53.639 54.000 -0.125 0.000 0.826 288 D CB -0.235 40.500 40.800 -0.108 0.000 0.992 288 D HN -0.014 nan 8.370 nan 0.000 0.490 289 V N 1.292 121.076 119.914 -0.216 0.000 2.715 289 V HA 0.384 4.532 4.120 0.046 0.000 0.299 289 V C 0.428 176.393 176.094 -0.214 0.000 1.054 289 V CA 0.556 62.700 62.300 -0.261 0.000 1.077 289 V CB 0.977 32.533 31.823 -0.445 0.000 0.972 289 V HN 0.592 nan 8.190 nan 0.000 0.484 290 T N 3.179 117.636 114.554 -0.161 0.000 2.773 290 T HA 0.482 4.859 4.350 0.046 0.000 0.278 290 T C -0.463 174.190 174.700 -0.079 0.000 1.011 290 T CA -0.834 61.201 62.100 -0.109 0.000 1.014 290 T CB 1.570 70.388 68.868 -0.083 0.000 1.293 290 T HN 0.656 nan 8.240 nan 0.000 0.554 291 K N 1.949 122.320 120.400 -0.048 0.000 2.606 291 K HA 0.398 4.745 4.320 0.046 0.000 0.196 291 K C -2.529 174.054 176.600 -0.029 0.000 1.048 291 K CA -1.765 54.509 56.287 -0.023 0.000 1.017 291 K CB 0.174 32.676 32.500 0.003 0.000 1.413 291 K HN 0.415 nan 8.250 nan 0.000 0.568 292 P HA -0.014 nan 4.420 nan 0.000 0.272 292 P C -0.513 176.768 177.300 -0.032 0.000 1.230 292 P CA -0.600 62.474 63.100 -0.044 0.000 0.788 292 P CB 0.712 32.376 31.700 -0.061 0.000 0.949 293 V N -0.828 119.081 119.914 -0.009 0.000 2.509 293 V HA 0.609 4.757 4.120 0.046 0.000 0.284 293 V C -2.070 174.041 176.094 0.029 0.000 1.047 293 V CA -1.841 60.464 62.300 0.008 0.000 0.952 293 V CB 0.576 32.408 31.823 0.016 0.000 0.988 293 V HN 0.493 nan 8.190 nan 0.000 0.469 294 P HA 0.304 nan 4.420 nan 0.000 0.282 294 P C -1.202 176.192 177.300 0.156 0.000 1.259 294 P CA -0.257 62.904 63.100 0.102 0.000 0.826 294 P CB 0.791 32.475 31.700 -0.026 0.000 1.064 295 H N 1.676 120.841 119.070 0.158 0.000 2.872 295 H HA 0.394 4.976 4.556 0.043 0.000 0.273 295 H C -0.783 174.666 175.328 0.201 0.000 1.205 295 H CA -0.196 55.934 56.048 0.137 0.000 1.342 295 H CB -0.895 28.937 29.762 0.116 0.000 1.469 295 H HN 0.181 nan 8.280 nan 0.000 0.487 296 L N 4.683 125.810 121.223 -0.161 0.000 2.282 296 L HA 0.571 4.939 4.340 0.046 0.000 0.288 296 L C 0.553 177.288 176.870 -0.225 0.000 1.033 296 L CA -0.853 53.900 54.840 -0.144 0.000 0.807 296 L CB 1.218 43.214 42.059 -0.105 0.000 1.209 296 L HN 0.680 nan 8.230 nan 0.000 0.423 297 R N 5.026 125.420 120.500 -0.176 0.000 2.215 297 R HA 0.680 5.048 4.340 0.046 0.000 0.337 297 R C -0.785 175.500 176.300 -0.025 0.000 1.010 297 R CA -0.333 55.706 56.100 -0.102 0.000 0.871 297 R CB 0.146 30.402 30.300 -0.074 0.000 1.134 297 R HN 0.609 nan 8.270 nan 0.000 0.477 298 L N 0.000 121.213 121.223 -0.017 0.000 2.949 298 L HA 0.000 4.368 4.340 0.046 0.000 0.249 298 L CA 0.000 54.854 54.840 0.024 0.000 0.813 298 L CB 0.000 42.063 42.059 0.007 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502