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 3kij_1_B DATA FIRST_RESID 39 DATA SEQUENCE FLKPKINSFY AFEVKDAKGR TVSLEKYKGK VSLVVNVASD CQLTDRNYLG DATA SEQUENCE LKELHKEFGP SHFSVLAFPC NQFGESEPRP SKEVESFARK NYGVTFPIFH DATA SEQUENCE KIKILGSEGE PAFRFLVDSS KKEPRWNFWK YLVNPEGQVV KFWRPEEPIE DATA SEQUENCE VIRPDIAALV RQVIIKKKED L 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 39 F HA 0.000 nan 4.527 nan 0.000 0.279 39 F C 0.000 175.858 175.800 0.097 0.000 0.967 39 F CA 0.000 58.046 58.000 0.077 0.000 1.383 39 F CB 0.000 39.032 39.000 0.054 0.000 1.145 40 L N 2.860 124.281 121.223 0.329 0.000 2.456 40 L HA 0.140 4.470 4.340 -0.016 0.000 0.272 40 L C 0.460 177.456 176.870 0.210 0.000 1.189 40 L CA 0.170 55.177 54.840 0.277 0.000 0.846 40 L CB 0.523 42.806 42.059 0.373 0.000 1.111 40 L HN -0.015 nan 8.230 nan 0.000 0.475 41 K N 4.504 124.993 120.400 0.148 0.000 2.379 41 K HA 0.103 4.414 4.320 -0.016 0.000 0.284 41 K C -1.615 175.051 176.600 0.110 0.000 1.044 41 K CA -1.426 54.912 56.287 0.085 0.000 0.974 41 K CB 0.901 33.437 32.500 0.059 0.000 0.962 41 K HN 0.310 nan 8.250 nan 0.000 0.474 42 P HA -0.193 nan 4.420 nan 0.000 0.215 42 P C 0.976 178.298 177.300 0.037 0.000 1.157 42 P CA 1.118 64.127 63.100 -0.152 0.000 0.863 42 P CB 0.232 31.698 31.700 -0.390 0.000 0.787 43 K N -0.483 119.921 120.400 0.007 0.000 2.218 43 K HA -0.120 4.191 4.320 -0.016 0.000 0.205 43 K C 1.258 177.901 176.600 0.072 0.000 1.046 43 K CA 1.257 57.563 56.287 0.031 0.000 0.933 43 K CB -0.350 32.155 32.500 0.009 0.000 0.728 43 K HN 0.135 nan 8.250 nan 0.000 0.454 44 I N 0.473 121.100 120.570 0.094 0.000 4.081 44 I HA 0.055 4.215 4.170 -0.016 0.000 0.333 44 I C -0.094 176.083 176.117 0.099 0.000 1.413 44 I CA -0.304 61.044 61.300 0.080 0.000 1.110 44 I CB 0.410 38.442 38.000 0.053 0.000 1.082 44 I HN 0.027 nan 8.210 nan 0.000 0.402 45 N N -0.356 118.456 118.700 0.187 0.000 2.761 45 N HA 0.457 5.188 4.740 -0.016 0.000 0.283 45 N C -0.996 174.614 175.510 0.167 0.000 1.377 45 N CA -0.360 52.788 53.050 0.162 0.000 0.791 45 N CB 2.245 40.858 38.487 0.210 0.000 1.540 45 N HN -0.160 nan 8.380 nan 0.000 0.539 46 S N -0.206 115.402 115.700 -0.152 0.000 2.538 46 S HA 0.328 4.789 4.470 -0.016 0.000 0.288 46 S C 0.284 174.497 174.600 -0.644 0.000 1.108 46 S CA -0.590 57.454 58.200 -0.260 0.000 0.971 46 S CB 0.626 63.776 63.200 -0.083 0.000 1.041 46 S HN 0.496 nan 8.310 nan 0.000 0.483 47 F N 4.504 123.903 119.950 -0.918 0.000 2.202 47 F HA -0.019 4.500 4.527 -0.014 0.000 0.301 47 F C 1.017 176.741 175.800 -0.126 0.000 1.082 47 F CA 1.701 59.313 58.000 -0.647 0.000 1.313 47 F CB -0.252 38.462 39.000 -0.476 0.000 1.024 47 F HN 0.783 nan 8.300 nan 0.000 0.495 48 Y N 0.101 120.360 120.300 -0.069 0.000 2.509 48 Y HA 0.087 4.628 4.550 -0.016 0.000 0.293 48 Y C 2.474 178.294 175.900 -0.133 0.000 1.133 48 Y CA 0.182 58.237 58.100 -0.074 0.000 1.283 48 Y CB -1.638 36.861 38.460 0.065 0.000 1.001 48 Y HN 0.164 nan 8.280 nan 0.000 0.555 49 A N -0.249 122.522 122.820 -0.082 0.000 2.019 49 A HA -0.082 4.229 4.320 -0.016 0.000 0.219 49 A C 0.713 178.136 177.584 -0.269 0.000 1.164 49 A CA 0.389 52.299 52.037 -0.212 0.000 0.644 49 A CB -1.064 17.716 19.000 -0.365 0.000 0.805 49 A HN 0.200 nan 8.150 nan 0.000 0.449 50 F N 0.727 120.512 119.950 -0.275 0.000 2.459 50 F HA 0.287 4.805 4.527 -0.015 0.000 0.346 50 F C 0.877 176.567 175.800 -0.184 0.000 1.128 50 F CA -0.103 57.746 58.000 -0.251 0.000 1.268 50 F CB 0.604 39.382 39.000 -0.370 0.000 1.161 50 F HN 0.173 nan 8.300 nan 0.000 0.583 51 E N 1.358 121.603 120.200 0.074 0.000 2.231 51 E HA 0.547 4.887 4.350 -0.016 0.000 0.277 51 E C -0.872 175.765 176.600 0.062 0.000 0.999 51 E CA -0.730 55.699 56.400 0.049 0.000 0.827 51 E CB 1.945 31.663 29.700 0.030 0.000 1.101 51 E HN 0.439 nan 8.360 nan 0.000 0.393 52 V N -0.865 119.079 119.914 0.050 0.000 3.158 52 V HA 0.563 4.674 4.120 -0.016 0.000 0.311 52 V C -0.953 175.220 176.094 0.131 0.000 1.181 52 V CA -1.227 61.118 62.300 0.075 0.000 1.054 52 V CB 2.021 33.873 31.823 0.049 0.000 1.085 52 V HN 0.368 nan 8.190 nan 0.000 0.446 53 K N 2.283 122.782 120.400 0.165 0.000 2.156 53 K HA 0.434 4.745 4.320 -0.016 0.000 0.271 53 K C -0.512 176.302 176.600 0.356 0.000 0.995 53 K CA -0.181 56.215 56.287 0.181 0.000 0.890 53 K CB 1.446 33.959 32.500 0.021 0.000 1.073 53 K HN 1.089 nan 8.250 nan 0.000 0.454 54 D N 0.358 120.956 120.400 0.329 0.000 2.447 54 D HA 0.140 4.770 4.640 -0.016 0.000 0.265 54 D C 0.838 177.301 176.300 0.271 0.000 1.250 54 D CA -0.429 53.770 54.000 0.332 0.000 1.046 54 D CB 0.372 41.299 40.800 0.211 0.000 1.095 54 D HN 0.305 nan 8.370 nan 0.000 0.555 55 A N -0.582 122.323 122.820 0.141 0.000 2.067 55 A HA -0.127 4.184 4.320 -0.016 0.000 0.219 55 A C 1.625 179.277 177.584 0.112 0.000 1.158 55 A CA 0.929 53.021 52.037 0.092 0.000 0.661 55 A CB -0.558 18.445 19.000 0.004 0.000 0.801 55 A HN 0.545 nan 8.150 nan 0.000 0.452 56 K N -1.254 119.219 120.400 0.122 0.000 2.404 56 K HA 0.266 4.577 4.320 -0.016 0.000 0.194 56 K C 0.925 177.609 176.600 0.141 0.000 1.023 56 K CA 0.469 56.820 56.287 0.106 0.000 1.094 56 K CB 0.160 32.699 32.500 0.065 0.000 0.841 56 K HN 0.599 nan 8.250 nan 0.000 0.523 57 G N 2.327 111.256 108.800 0.214 0.000 2.141 57 G HA2 -0.278 3.673 3.960 -0.016 0.000 0.242 57 G HA3 -0.278 3.673 3.960 -0.016 0.000 0.242 57 G C -0.231 174.720 174.900 0.084 0.000 0.982 57 G CA -0.213 44.978 45.100 0.153 0.000 0.662 57 G HN 0.283 nan 8.290 nan 0.000 0.527 58 R N 0.423 120.984 120.500 0.101 0.000 2.474 58 R HA 0.579 4.909 4.340 -0.016 0.000 0.295 58 R C 0.098 176.454 176.300 0.094 0.000 0.980 58 R CA -0.368 55.779 56.100 0.079 0.000 0.934 58 R CB 0.957 31.300 30.300 0.071 0.000 1.101 58 R HN 0.118 nan 8.270 nan 0.000 0.469 59 T N 2.019 116.614 114.554 0.069 0.000 2.888 59 T HA 0.220 4.561 4.350 -0.016 0.000 0.301 59 T C -0.132 174.623 174.700 0.091 0.000 1.001 59 T CA -0.142 62.002 62.100 0.074 0.000 1.147 59 T CB 0.555 69.449 68.868 0.044 0.000 0.931 59 T HN 0.147 nan 8.240 nan 0.000 0.541 60 V N 2.523 122.510 119.914 0.122 0.000 2.709 60 V HA 0.489 4.600 4.120 -0.016 0.000 0.308 60 V C 0.072 176.228 176.094 0.103 0.000 1.062 60 V CA -0.999 61.382 62.300 0.134 0.000 0.901 60 V CB 2.279 34.248 31.823 0.243 0.000 1.003 60 V HN 0.872 nan 8.190 nan 0.000 0.425 61 S N 3.183 118.920 115.700 0.062 0.000 2.489 61 S HA 0.443 4.904 4.470 -0.016 0.000 0.277 61 S C 0.851 175.477 174.600 0.043 0.000 1.230 61 S CA -0.587 57.631 58.200 0.030 0.000 1.053 61 S CB 0.489 63.686 63.200 -0.006 0.000 0.955 61 S HN 0.627 nan 8.310 nan 0.000 0.488 62 L N 4.395 125.655 121.223 0.061 0.000 2.622 62 L HA 0.055 4.386 4.340 -0.016 0.000 0.233 62 L C 2.043 178.966 176.870 0.089 0.000 1.156 62 L CA 0.582 55.522 54.840 0.166 0.000 0.866 62 L CB -0.331 41.769 42.059 0.068 0.000 0.980 62 L HN 0.735 nan 8.230 nan 0.000 0.448 63 E N 0.989 121.188 120.200 -0.002 0.000 2.333 63 E HA -0.230 4.111 4.350 -0.016 0.000 0.198 63 E C 1.974 178.477 176.600 -0.161 0.000 1.007 63 E CA 0.891 57.264 56.400 -0.044 0.000 0.845 63 E CB 0.050 29.731 29.700 -0.033 0.000 0.766 63 E HN 0.569 nan 8.360 nan 0.000 0.507 64 K N 0.084 120.328 120.400 -0.259 0.000 2.280 64 K HA -0.165 4.146 4.320 -0.016 0.000 0.202 64 K C 0.934 177.192 176.600 -0.569 0.000 1.047 64 K CA 1.291 57.327 56.287 -0.420 0.000 0.942 64 K CB -0.156 32.030 32.500 -0.523 0.000 0.739 64 K HN 0.155 nan 8.250 nan 0.000 0.457 65 Y N 1.395 121.536 120.300 -0.265 0.000 2.466 65 Y HA 0.259 4.800 4.550 -0.014 0.000 0.272 65 Y C 0.130 175.500 175.900 -0.883 0.000 1.169 65 Y CA -0.553 57.259 58.100 -0.480 0.000 1.285 65 Y CB 0.112 38.325 38.460 -0.411 0.000 1.078 65 Y HN -0.134 nan 8.280 nan 0.000 0.523 66 K N 0.481 120.531 120.400 -0.584 0.000 2.511 66 K HA 0.123 4.434 4.320 -0.016 0.000 0.280 66 K C 1.240 177.793 176.600 -0.078 0.000 1.008 66 K CA 1.240 57.365 56.287 -0.271 0.000 1.050 66 K CB -0.050 32.429 32.500 -0.035 0.000 0.889 66 K HN 0.532 nan 8.250 nan 0.000 0.484 67 G N 2.480 111.332 108.800 0.085 0.000 2.179 67 G HA2 -0.296 3.654 3.960 -0.016 0.000 0.260 67 G HA3 -0.296 3.654 3.960 -0.016 0.000 0.260 67 G C -0.214 174.783 174.900 0.162 0.000 0.977 67 G CA 0.289 45.465 45.100 0.126 0.000 0.641 67 G HN 0.539 nan 8.290 nan 0.000 0.533 68 K N -0.046 120.439 120.400 0.142 0.000 2.123 68 K HA 0.664 4.975 4.320 -0.016 0.000 0.248 68 K C 0.185 176.975 176.600 0.317 0.000 0.969 68 K CA -0.910 55.509 56.287 0.220 0.000 0.882 68 K CB 2.540 35.148 32.500 0.181 0.000 1.080 68 K HN 0.011 nan 8.250 nan 0.000 0.441 69 V N 1.655 121.769 119.914 0.334 0.000 2.649 69 V HA 0.150 4.261 4.120 -0.016 0.000 0.292 69 V C -0.151 176.107 176.094 0.273 0.000 1.055 69 V CA -0.107 62.408 62.300 0.359 0.000 1.023 69 V CB 1.362 33.422 31.823 0.396 0.000 0.992 69 V HN 0.719 nan 8.190 nan 0.000 0.480 70 S N 4.063 119.907 115.700 0.241 0.000 2.526 70 S HA 0.653 5.113 4.470 -0.016 0.000 0.293 70 S C -0.926 173.710 174.600 0.062 0.000 1.092 70 S CA -0.487 57.728 58.200 0.026 0.000 0.980 70 S CB 1.742 65.068 63.200 0.210 0.000 1.048 70 S HN 0.552 nan 8.310 nan 0.000 0.483 71 L N 4.073 125.268 121.223 -0.047 0.000 2.276 71 L HA 0.607 4.938 4.340 -0.016 0.000 0.286 71 L C -1.147 175.750 176.870 0.046 0.000 1.024 71 L CA -0.319 54.588 54.840 0.111 0.000 0.826 71 L CB 0.901 43.095 42.059 0.225 0.000 1.211 71 L HN 0.455 nan 8.230 nan 0.000 0.422 72 V N 5.801 125.773 119.914 0.097 0.000 2.427 72 V HA 0.656 4.766 4.120 -0.016 0.000 0.286 72 V C -0.373 175.902 176.094 0.302 0.000 1.034 72 V CA -0.610 61.776 62.300 0.143 0.000 0.893 72 V CB 1.666 33.409 31.823 -0.134 0.000 0.982 72 V HN 0.493 nan 8.190 nan 0.000 0.452 73 V N 4.502 124.646 119.914 0.383 0.000 2.733 73 V HA 0.429 4.540 4.120 -0.016 0.000 0.306 73 V C -0.462 175.888 176.094 0.428 0.000 1.084 73 V CA -1.058 61.472 62.300 0.383 0.000 0.905 73 V CB 2.340 34.282 31.823 0.199 0.000 1.010 73 V HN 0.992 nan 8.190 nan 0.000 0.424 74 N N 4.177 123.106 118.700 0.381 0.000 2.458 74 N HA 0.427 5.158 4.740 -0.016 0.000 0.270 74 N C -0.391 174.936 175.510 -0.305 0.000 1.102 74 N CA -0.245 52.846 53.050 0.070 0.000 0.967 74 N CB 2.138 40.542 38.487 -0.138 0.000 1.078 74 N HN 0.634 nan 8.380 nan 0.000 0.471 75 V N -1.445 118.264 119.914 -0.342 0.000 3.103 75 V HA 1.040 5.150 4.120 -0.016 0.000 0.318 75 V C -0.221 175.563 176.094 -0.517 0.000 1.114 75 V CA -1.073 60.786 62.300 -0.734 0.000 1.020 75 V CB 1.074 32.759 31.823 -0.229 0.000 1.085 75 V HN 1.079 nan 8.190 nan 0.000 0.446 76 A N 0.764 123.325 122.820 -0.432 0.000 2.594 76 A HA 0.705 5.016 4.320 -0.016 0.000 0.296 76 A C 0.050 177.716 177.584 0.137 0.000 1.061 76 A CA 0.149 52.108 52.037 -0.128 0.000 0.689 76 A CB 1.286 20.163 19.000 -0.206 0.000 1.280 76 A HN 1.054 nan 8.150 nan 0.000 0.406 77 S N -0.141 115.527 115.700 -0.054 0.000 2.503 77 S HA 0.091 4.551 4.470 -0.016 0.000 0.215 77 S C 0.284 174.817 174.600 -0.112 0.000 1.003 77 S CA 0.997 59.009 58.200 -0.313 0.000 0.910 77 S CB 0.102 62.602 63.200 -1.166 0.000 0.790 77 S HN 0.738 nan 8.310 nan 0.000 0.514 78 D N 1.448 121.838 120.400 -0.017 0.000 2.943 78 D HA 0.318 4.949 4.640 -0.016 0.000 0.347 78 D C -0.625 175.750 176.300 0.125 0.000 1.305 78 D CA -0.467 53.561 54.000 0.046 0.000 0.870 78 D CB 0.191 40.987 40.800 -0.006 0.000 1.081 78 D HN 0.337 nan 8.370 nan 0.000 0.492 79 C N 0.063 119.491 119.300 0.213 0.000 3.241 79 C HA 0.471 4.921 4.460 -0.016 0.000 0.312 79 C C 1.665 176.831 174.990 0.293 0.000 1.350 79 C CA -0.606 58.582 59.018 0.284 0.000 1.415 79 C CB 1.433 29.372 27.740 0.333 0.000 1.770 79 C HN 0.429 nan 8.230 nan 0.000 0.466 80 Q N 0.298 120.273 119.800 0.291 0.000 2.197 80 Q HA -0.144 4.187 4.340 -0.016 0.000 0.207 80 Q C 1.329 177.438 176.000 0.181 0.000 0.984 80 Q CA 2.128 58.057 55.803 0.211 0.000 0.869 80 Q CB -0.113 28.732 28.738 0.177 0.000 0.906 80 Q HN 0.880 nan 8.270 nan 0.000 0.426 81 L N -0.160 121.200 121.223 0.229 0.000 2.554 81 L HA -0.019 4.312 4.340 -0.016 0.000 0.226 81 L C 2.116 178.875 176.870 -0.185 0.000 1.137 81 L CA 0.348 55.218 54.840 0.051 0.000 0.863 81 L CB -0.191 41.943 42.059 0.126 0.000 0.985 81 L HN 0.200 nan 8.230 nan 0.000 0.451 82 T N -0.249 114.369 114.554 0.108 0.000 2.624 82 T HA -0.288 4.052 4.350 -0.016 0.000 0.268 82 T C 1.492 176.270 174.700 0.129 0.000 1.041 82 T CA 2.239 64.472 62.100 0.222 0.000 1.159 82 T CB -0.176 68.983 68.868 0.485 0.000 0.863 82 T HN 0.375 nan 8.240 nan 0.000 0.434 83 D N 0.684 121.189 120.400 0.174 0.000 2.084 83 D HA -0.107 4.524 4.640 -0.016 0.000 0.196 83 D C 2.386 178.713 176.300 0.045 0.000 0.985 83 D CA 1.155 55.281 54.000 0.211 0.000 0.826 83 D CB -0.151 40.790 40.800 0.236 0.000 0.978 83 D HN 0.483 nan 8.370 nan 0.000 0.456 84 R N 0.255 120.734 120.500 -0.036 0.000 2.120 84 R HA -0.093 4.237 4.340 -0.016 0.000 0.234 84 R C 1.797 177.992 176.300 -0.175 0.000 1.123 84 R CA 1.347 57.399 56.100 -0.079 0.000 0.975 84 R CB -0.545 29.707 30.300 -0.080 0.000 0.866 84 R HN 0.187 nan 8.270 nan 0.000 0.446 85 N N 0.275 118.753 118.700 -0.369 0.000 2.109 85 N HA -0.127 4.603 4.740 -0.016 0.000 0.188 85 N C 1.762 177.064 175.510 -0.346 0.000 1.034 85 N CA 1.408 54.148 53.050 -0.517 0.000 0.846 85 N CB -0.374 37.338 38.487 -1.292 0.000 1.010 85 N HN 0.242 nan 8.380 nan 0.000 0.425 86 Y N 1.832 121.937 120.300 -0.324 0.000 2.151 86 Y HA -0.135 4.406 4.550 -0.015 0.000 0.284 86 Y C 2.453 178.219 175.900 -0.224 0.000 1.166 86 Y CA 0.990 58.881 58.100 -0.347 0.000 1.163 86 Y CB -0.318 37.494 38.460 -1.081 0.000 0.974 86 Y HN 0.029 nan 8.280 nan 0.000 0.511 87 L N -1.352 119.848 121.223 -0.038 0.000 2.056 87 L HA -0.162 4.169 4.340 -0.016 0.000 0.207 87 L C 2.674 179.587 176.870 0.072 0.000 1.078 87 L CA 1.347 56.241 54.840 0.090 0.000 0.749 87 L CB -1.009 41.119 42.059 0.115 0.000 0.901 87 L HN 0.288 nan 8.230 nan 0.000 0.433 88 G N -0.231 108.571 108.800 0.003 0.000 2.403 88 G HA2 -0.139 3.812 3.960 -0.016 0.000 0.216 88 G HA3 -0.139 3.812 3.960 -0.016 0.000 0.216 88 G C 1.627 176.544 174.900 0.028 0.000 1.154 88 G CA 0.304 45.398 45.100 -0.009 0.000 0.784 88 G HN 0.196 nan 8.290 nan 0.000 0.538 89 L N 0.181 121.415 121.223 0.018 0.000 2.093 89 L HA -0.016 4.314 4.340 -0.016 0.000 0.208 89 L C 2.774 179.802 176.870 0.263 0.000 1.085 89 L CA 1.362 56.223 54.840 0.035 0.000 0.755 89 L CB -0.311 41.652 42.059 -0.161 0.000 0.904 89 L HN 0.200 nan 8.230 nan 0.000 0.435 90 K N 0.643 121.282 120.400 0.399 0.000 2.063 90 K HA -0.284 4.027 4.320 -0.016 0.000 0.208 90 K C 2.071 178.860 176.600 0.316 0.000 1.048 90 K CA 2.020 58.577 56.287 0.451 0.000 0.928 90 K CB -0.047 32.646 32.500 0.321 0.000 0.713 90 K HN 0.332 nan 8.250 nan 0.000 0.442 91 E N 0.666 120.986 120.200 0.200 0.000 2.051 91 E HA -0.211 4.130 4.350 -0.016 0.000 0.192 91 E C 2.141 178.820 176.600 0.131 0.000 0.991 91 E CA 1.227 57.701 56.400 0.123 0.000 0.799 91 E CB -0.131 29.607 29.700 0.064 0.000 0.748 91 E HN 0.337 nan 8.360 nan 0.000 0.449 92 L N 0.430 121.760 121.223 0.179 0.000 2.012 92 L HA -0.231 4.100 4.340 -0.016 0.000 0.210 92 L C 2.951 180.070 176.870 0.415 0.000 1.073 92 L CA 1.744 56.735 54.840 0.251 0.000 0.748 92 L CB -0.815 41.370 42.059 0.211 0.000 0.891 92 L HN 0.403 nan 8.230 nan 0.000 0.431 93 H N 0.692 120.030 119.070 0.446 0.000 2.421 93 H HA -0.138 4.408 4.556 -0.016 0.000 0.298 93 H C 2.124 177.669 175.328 0.361 0.000 1.087 93 H CA 1.455 57.833 56.048 0.549 0.000 1.330 93 H CB 0.371 30.443 29.762 0.517 0.000 1.388 93 H HN 0.324 nan 8.280 nan 0.000 0.526 94 K N 0.350 120.894 120.400 0.240 0.000 2.062 94 K HA -0.123 4.188 4.320 -0.016 0.000 0.205 94 K C 2.202 178.786 176.600 -0.028 0.000 1.051 94 K CA 1.059 57.398 56.287 0.086 0.000 0.941 94 K CB 0.012 32.566 32.500 0.091 0.000 0.719 94 K HN 0.380 nan 8.250 nan 0.000 0.440 95 E N -0.060 120.073 120.200 -0.110 0.000 2.106 95 E HA -0.158 4.183 4.350 -0.016 0.000 0.192 95 E C 1.145 177.426 176.600 -0.531 0.000 0.984 95 E CA 1.249 57.405 56.400 -0.406 0.000 0.806 95 E CB 0.135 29.430 29.700 -0.675 0.000 0.750 95 E HN 0.214 nan 8.360 nan 0.000 0.458 96 F N -0.577 119.332 119.950 -0.068 0.000 2.680 96 F HA 0.333 4.849 4.527 -0.018 0.000 0.290 96 F C 1.268 177.148 175.800 0.133 0.000 1.114 96 F CA 0.235 58.194 58.000 -0.067 0.000 1.333 96 F CB 0.371 39.095 39.000 -0.460 0.000 1.091 96 F HN -0.019 nan 8.300 nan 0.000 0.606 97 G N 0.338 109.321 108.800 0.306 0.000 2.557 97 G HA2 0.450 4.400 3.960 -0.016 0.000 0.302 97 G HA3 0.450 4.400 3.960 -0.016 0.000 0.302 97 G C -1.882 173.002 174.900 -0.027 0.000 1.311 97 G CA -0.842 44.340 45.100 0.138 0.000 1.030 97 G HN -0.062 nan 8.290 nan 0.000 0.509 98 P HA 0.189 nan 4.420 nan 0.000 0.275 98 P C 1.150 178.467 177.300 0.028 0.000 1.310 98 P CA 0.066 63.152 63.100 -0.023 0.000 0.904 98 P CB 1.137 32.857 31.700 0.034 0.000 1.381 99 S N -0.141 115.509 115.700 -0.084 0.000 2.387 99 S HA -0.067 4.393 4.470 -0.016 0.000 0.226 99 S C 1.150 175.576 174.600 -0.290 0.000 1.026 99 S CA 1.144 59.175 58.200 -0.281 0.000 0.972 99 S CB -0.639 62.225 63.200 -0.560 0.000 0.814 99 S HN 0.487 nan 8.310 nan 0.000 0.477 100 H N -1.931 117.249 119.070 0.184 0.000 2.893 100 H HA 0.447 4.993 4.556 -0.016 0.000 0.270 100 H C -0.573 174.944 175.328 0.315 0.000 1.095 100 H CA -0.261 55.914 56.048 0.211 0.000 1.186 100 H CB 0.755 30.632 29.762 0.192 0.000 1.562 100 H HN 0.281 nan 8.280 nan 0.000 0.536 101 F N 0.751 120.835 119.950 0.223 0.000 2.650 101 F HA 0.571 5.089 4.527 -0.015 0.000 0.310 101 F C -1.577 174.368 175.800 0.241 0.000 1.112 101 F CA -0.745 57.384 58.000 0.216 0.000 0.986 101 F CB 1.937 41.068 39.000 0.218 0.000 1.285 101 F HN -0.183 nan 8.300 nan 0.000 0.440 102 S N 3.904 119.129 115.700 -0.790 0.000 2.540 102 S HA 0.745 5.205 4.470 -0.016 0.000 0.275 102 S C -1.744 172.383 174.600 -0.788 0.000 1.123 102 S CA -0.569 57.374 58.200 -0.428 0.000 0.907 102 S CB 1.548 64.709 63.200 -0.064 0.000 1.081 102 S HN 0.599 nan 8.310 nan 0.000 0.476 103 V N 5.156 124.797 119.914 -0.455 0.000 2.649 103 V HA 0.430 4.541 4.120 -0.016 0.000 0.292 103 V C -0.360 175.507 176.094 -0.379 0.000 1.055 103 V CA -0.130 61.866 62.300 -0.507 0.000 1.023 103 V CB 0.920 32.207 31.823 -0.892 0.000 0.992 103 V HN 0.719 nan 8.190 nan 0.000 0.480 104 L N 4.739 125.850 121.223 -0.185 0.000 2.372 104 L HA 0.723 5.054 4.340 -0.016 0.000 0.273 104 L C -0.011 176.921 176.870 0.102 0.000 0.989 104 L CA -0.474 54.395 54.840 0.049 0.000 0.841 104 L CB 1.623 43.825 42.059 0.238 0.000 1.225 104 L HN 0.683 nan 8.230 nan 0.000 0.414 105 A N 3.419 126.259 122.820 0.033 0.000 2.276 105 A HA 0.800 5.111 4.320 -0.016 0.000 0.316 105 A C -1.083 176.479 177.584 -0.036 0.000 1.229 105 A CA -0.206 51.878 52.037 0.078 0.000 0.851 105 A CB 0.288 19.397 19.000 0.182 0.000 1.165 105 A HN 0.519 nan 8.150 nan 0.000 0.513 106 F N 3.813 123.947 119.950 0.306 0.000 2.382 106 F HA 0.397 4.914 4.527 -0.017 0.000 0.361 106 F C -2.260 173.593 175.800 0.087 0.000 1.109 106 F CA -2.177 55.980 58.000 0.262 0.000 1.031 106 F CB 1.901 41.079 39.000 0.297 0.000 1.234 106 F HN 0.345 nan 8.300 nan 0.000 0.445 107 P HA 0.132 nan 4.420 nan 0.000 0.272 107 P C -0.836 176.481 177.300 0.027 0.000 1.223 107 P CA -0.261 62.874 63.100 0.059 0.000 0.784 107 P CB 0.937 32.662 31.700 0.042 0.000 0.923 108 C N 2.970 122.242 119.300 -0.047 0.000 2.752 108 C HA 0.361 4.811 4.460 -0.016 0.000 0.360 108 C C 0.730 175.665 174.990 -0.093 0.000 1.081 108 C CA -0.364 58.613 59.018 -0.067 0.000 1.272 108 C CB 0.240 27.945 27.740 -0.058 0.000 1.754 108 C HN 0.566 nan 8.230 nan 0.000 0.483 109 N N 1.859 120.484 118.700 -0.124 0.000 2.276 109 N HA 0.150 4.881 4.740 -0.016 0.000 0.212 109 N C 1.099 176.474 175.510 -0.225 0.000 1.127 109 N CA 0.349 53.313 53.050 -0.143 0.000 0.834 109 N CB 0.191 38.614 38.487 -0.106 0.000 1.014 109 N HN 0.838 nan 8.380 nan 0.000 0.491 110 Q N -0.881 118.685 119.800 -0.390 0.000 2.280 110 Q HA 0.165 4.496 4.340 -0.016 0.000 0.201 110 Q C -0.769 174.721 176.000 -0.850 0.000 0.890 110 Q CA 0.249 55.679 55.803 -0.623 0.000 0.947 110 Q CB 0.393 28.671 28.738 -0.767 0.000 1.081 110 Q HN 0.260 nan 8.270 nan 0.000 0.502 111 F N 0.284 120.065 119.950 -0.282 0.000 2.443 111 F HA 0.403 4.922 4.527 -0.013 0.000 0.369 111 F C 0.886 176.323 175.800 -0.606 0.000 1.090 111 F CA -0.843 56.887 58.000 -0.449 0.000 1.129 111 F CB 1.358 39.915 39.000 -0.739 0.000 1.367 111 F HN 0.052 nan 8.300 nan 0.000 0.465 112 G N 1.498 110.301 108.800 0.005 0.000 2.225 112 G HA2 -0.346 3.605 3.960 -0.016 0.000 0.267 112 G HA3 -0.346 3.605 3.960 -0.016 0.000 0.267 112 G C 0.311 175.228 174.900 0.028 0.000 1.024 112 G CA 0.294 45.490 45.100 0.160 0.000 0.784 112 G HN 0.774 nan 8.290 nan 0.000 0.507 113 E N -1.445 118.724 120.200 -0.051 0.000 2.199 113 E HA -0.222 4.118 4.350 -0.016 0.000 0.208 113 E C 1.177 177.745 176.600 -0.053 0.000 1.310 113 E CA 0.530 56.894 56.400 -0.059 0.000 0.709 113 E CB -1.281 28.404 29.700 -0.024 0.000 1.127 113 E HN 0.526 nan 8.360 nan 0.000 0.354 114 S N -0.022 115.620 115.700 -0.096 0.000 2.575 114 S HA 0.010 4.471 4.470 -0.016 0.000 0.215 114 S C 0.680 175.226 174.600 -0.089 0.000 0.966 114 S CA 0.123 58.276 58.200 -0.078 0.000 0.911 114 S CB 0.260 63.380 63.200 -0.132 0.000 0.780 114 S HN 0.308 nan 8.310 nan 0.000 0.514 115 E N 1.658 121.798 120.200 -0.100 0.000 3.898 115 E HA 0.231 4.571 4.350 -0.016 0.000 0.219 115 E C -2.059 174.488 176.600 -0.089 0.000 1.207 115 E CA -1.848 54.490 56.400 -0.105 0.000 1.240 115 E CB 0.693 30.332 29.700 -0.100 0.000 1.239 115 E HN 0.060 nan 8.360 nan 0.000 0.422 116 P HA -0.057 nan 4.420 nan 0.000 0.229 116 P C -0.066 177.200 177.300 -0.057 0.000 1.160 116 P CA 0.335 63.400 63.100 -0.059 0.000 0.777 116 P CB 0.356 32.030 31.700 -0.043 0.000 0.814 117 R N 0.594 121.051 120.500 -0.071 0.000 2.615 117 R HA 0.346 4.677 4.340 -0.016 0.000 0.270 117 R C -2.190 174.073 176.300 -0.062 0.000 1.081 117 R CA -2.007 54.058 56.100 -0.059 0.000 1.154 117 R CB -0.955 29.307 30.300 -0.064 0.000 1.063 117 R HN 0.043 nan 8.270 nan 0.000 0.519 118 P HA 0.001 nan 4.420 nan 0.000 0.268 118 P C 0.234 177.475 177.300 -0.098 0.000 1.208 118 P CA 0.276 63.337 63.100 -0.064 0.000 0.777 118 P CB 0.576 32.256 31.700 -0.033 0.000 0.875 119 S N 1.416 117.003 115.700 -0.188 0.000 2.374 119 S HA -0.227 4.233 4.470 -0.016 0.000 0.227 119 S C 1.607 176.144 174.600 -0.105 0.000 1.037 119 S CA 1.470 59.528 58.200 -0.237 0.000 1.024 119 S CB -0.471 62.366 63.200 -0.604 0.000 0.861 119 S HN 0.521 nan 8.310 nan 0.000 0.456 120 K N 0.779 121.140 120.400 -0.065 0.000 2.057 120 K HA -0.110 4.201 4.320 -0.016 0.000 0.207 120 K C 2.210 178.807 176.600 -0.004 0.000 1.049 120 K CA 1.329 57.605 56.287 -0.018 0.000 0.931 120 K CB -0.133 32.366 32.500 -0.001 0.000 0.714 120 K HN 0.472 nan 8.250 nan 0.000 0.440 121 E N 0.200 120.396 120.200 -0.006 0.000 2.106 121 E HA -0.149 4.192 4.350 -0.016 0.000 0.192 121 E C 2.025 178.653 176.600 0.048 0.000 0.984 121 E CA 1.053 57.464 56.400 0.018 0.000 0.806 121 E CB 0.026 29.730 29.700 0.007 0.000 0.750 121 E HN 0.052 nan 8.360 nan 0.000 0.458 122 V N 1.684 121.606 119.914 0.013 0.000 2.295 122 V HA -0.280 3.831 4.120 -0.016 0.000 0.246 122 V C 2.419 178.584 176.094 0.119 0.000 1.049 122 V CA 2.101 64.425 62.300 0.040 0.000 1.024 122 V CB -0.517 31.306 31.823 -0.001 0.000 0.648 122 V HN 0.300 nan 8.190 nan 0.000 0.447 123 E N 0.241 120.475 120.200 0.057 0.000 2.058 123 E HA -0.234 4.107 4.350 -0.016 0.000 0.194 123 E C 2.323 178.941 176.600 0.031 0.000 0.997 123 E CA 1.793 58.214 56.400 0.036 0.000 0.801 123 E CB -0.129 29.566 29.700 -0.008 0.000 0.746 123 E HN 0.592 nan 8.360 nan 0.000 0.450 124 S N 0.161 115.883 115.700 0.037 0.000 2.382 124 S HA -0.157 4.304 4.470 -0.016 0.000 0.228 124 S C 1.472 176.089 174.600 0.029 0.000 1.027 124 S CA 1.137 59.348 58.200 0.018 0.000 0.991 124 S CB -0.492 62.721 63.200 0.021 0.000 0.823 124 S HN 0.417 nan 8.310 nan 0.000 0.469 125 F N 2.751 122.663 119.950 -0.063 0.000 2.043 125 F HA -0.233 4.284 4.527 -0.017 0.000 0.297 125 F C 2.366 178.099 175.800 -0.112 0.000 1.121 125 F CA 1.437 59.392 58.000 -0.075 0.000 1.199 125 F CB -0.819 38.151 39.000 -0.050 0.000 0.968 125 F HN 0.181 nan 8.300 nan 0.000 0.478 126 A N 0.981 123.804 122.820 0.004 0.000 1.883 126 A HA -0.211 4.100 4.320 -0.016 0.000 0.217 126 A C 2.283 179.757 177.584 -0.183 0.000 1.186 126 A CA 1.852 53.763 52.037 -0.210 0.000 0.624 126 A CB -0.659 18.293 19.000 -0.080 0.000 0.822 126 A HN 0.422 nan 8.150 nan 0.000 0.444 127 R N -0.121 120.294 120.500 -0.142 0.000 2.066 127 R HA -0.084 4.247 4.340 -0.016 0.000 0.232 127 R C 2.193 178.398 176.300 -0.159 0.000 1.131 127 R CA 1.670 57.689 56.100 -0.135 0.000 0.955 127 R CB -0.961 29.279 30.300 -0.100 0.000 0.851 127 R HN 0.713 nan 8.270 nan 0.000 0.432 128 K N 1.014 121.303 120.400 -0.184 0.000 2.002 128 K HA -0.122 4.189 4.320 -0.016 0.000 0.209 128 K C 1.502 177.910 176.600 -0.321 0.000 1.048 128 K CA 1.975 58.135 56.287 -0.212 0.000 0.930 128 K CB -0.055 32.333 32.500 -0.188 0.000 0.714 128 K HN 0.226 nan 8.250 nan 0.000 0.438 129 N N -1.577 116.813 118.700 -0.517 0.000 2.416 129 N HA -0.052 4.679 4.740 -0.016 0.000 0.177 129 N C 0.525 175.463 175.510 -0.954 0.000 1.036 129 N CA 0.712 53.281 53.050 -0.802 0.000 0.901 129 N CB 0.284 38.067 38.487 -1.172 0.000 0.976 129 N HN 0.205 nan 8.380 nan 0.000 0.444 130 Y N -1.425 118.700 120.300 -0.291 0.000 2.437 130 Y HA 0.328 4.868 4.550 -0.016 0.000 0.266 130 Y C 1.363 177.185 175.900 -0.129 0.000 1.077 130 Y CA -0.218 57.776 58.100 -0.177 0.000 1.235 130 Y CB 0.624 38.991 38.460 -0.155 0.000 1.303 130 Y HN -0.073 nan 8.280 nan 0.000 0.536 131 G N 1.896 110.665 108.800 -0.051 0.000 2.305 131 G HA2 -0.257 3.694 3.960 -0.016 0.000 0.287 131 G HA3 -0.257 3.694 3.960 -0.016 0.000 0.287 131 G C 0.135 175.000 174.900 -0.059 0.000 1.036 131 G CA 0.329 45.395 45.100 -0.057 0.000 0.887 131 G HN 0.463 nan 8.290 nan 0.000 0.505 132 V N -2.093 117.740 119.914 -0.135 0.000 2.775 132 V HA 0.783 4.894 4.120 -0.016 0.000 0.299 132 V C 1.268 177.174 176.094 -0.314 0.000 1.062 132 V CA 0.729 62.845 62.300 -0.307 0.000 1.063 132 V CB 1.360 32.705 31.823 -0.796 0.000 0.994 132 V HN 0.939 nan 8.190 nan 0.000 0.483 133 T N 0.391 114.821 114.554 -0.207 0.000 3.054 133 T HA 0.297 4.637 4.350 -0.016 0.000 0.255 133 T C 0.327 174.970 174.700 -0.096 0.000 1.035 133 T CA -0.070 61.991 62.100 -0.065 0.000 0.941 133 T CB -0.519 68.429 68.868 0.133 0.000 1.026 133 T HN 0.834 nan 8.240 nan 0.000 0.533 134 F N 1.883 121.685 119.950 -0.247 0.000 2.382 134 F HA 0.710 5.228 4.527 -0.015 0.000 0.331 134 F C -2.671 172.969 175.800 -0.265 0.000 1.121 134 F CA -3.857 53.853 58.000 -0.484 0.000 1.183 134 F CB -0.450 38.040 39.000 -0.849 0.000 1.207 134 F HN -0.218 nan 8.300 nan 0.000 0.555 135 P HA 0.143 nan 4.420 nan 0.000 0.271 135 P C -0.631 176.474 177.300 -0.325 0.000 1.216 135 P CA -0.047 62.864 63.100 -0.316 0.000 0.776 135 P CB 1.016 32.335 31.700 -0.636 0.000 0.881 136 I N 3.443 123.800 120.570 -0.355 0.000 2.359 136 I HA 0.290 4.451 4.170 -0.016 0.000 0.284 136 I C 0.586 176.504 176.117 -0.333 0.000 1.018 136 I CA -0.777 60.401 61.300 -0.203 0.000 1.173 136 I CB -0.504 37.488 38.000 -0.014 0.000 1.326 136 I HN 0.166 nan 8.210 nan 0.000 0.462 137 F N 3.747 123.603 119.950 -0.157 0.000 2.373 137 F HA 0.248 4.765 4.527 -0.016 0.000 0.302 137 F C 1.555 177.387 175.800 0.053 0.000 1.247 137 F CA -0.119 57.827 58.000 -0.091 0.000 1.169 137 F CB 0.114 38.934 39.000 -0.301 0.000 1.309 137 F HN 0.388 nan 8.300 nan 0.000 0.537 138 H N 1.671 120.910 119.070 0.281 0.000 2.897 138 H HA 0.027 4.574 4.556 -0.016 0.000 0.347 138 H C 0.090 175.543 175.328 0.208 0.000 1.068 138 H CA -0.135 56.029 56.048 0.193 0.000 1.426 138 H CB 0.576 30.445 29.762 0.179 0.000 1.410 138 H HN 0.459 nan 8.280 nan 0.000 0.597 139 K N 4.361 124.780 120.400 0.031 0.000 2.550 139 K HA -0.008 4.302 4.320 -0.016 0.000 0.280 139 K C -0.080 176.692 176.600 0.287 0.000 0.987 139 K CA 0.333 56.690 56.287 0.116 0.000 1.048 139 K CB 0.064 32.542 32.500 -0.036 0.000 0.879 139 K HN 0.550 nan 8.250 nan 0.000 0.491 140 I N 0.055 120.727 120.570 0.170 0.000 3.042 140 I HA 0.475 4.636 4.170 -0.016 0.000 0.310 140 I C -0.889 175.216 176.117 -0.021 0.000 1.117 140 I CA -1.331 60.030 61.300 0.101 0.000 1.003 140 I CB 1.856 39.912 38.000 0.093 0.000 1.228 140 I HN 0.233 nan 8.210 nan 0.000 0.443 141 K N 2.815 123.186 120.400 -0.048 0.000 2.174 141 K HA 0.512 4.822 4.320 -0.016 0.000 0.275 141 K C 0.072 176.580 176.600 -0.153 0.000 1.015 141 K CA -0.267 55.954 56.287 -0.110 0.000 0.933 141 K CB 2.285 34.736 32.500 -0.083 0.000 1.025 141 K HN 0.729 nan 8.250 nan 0.000 0.463 142 I N 0.977 121.422 120.570 -0.207 0.000 3.812 142 I HA 0.049 4.210 4.170 -0.016 0.000 0.292 142 I C 0.433 176.460 176.117 -0.150 0.000 1.206 142 I CA 0.065 61.232 61.300 -0.222 0.000 1.370 142 I CB 0.375 38.175 38.000 -0.334 0.000 1.328 142 I HN 0.242 nan 8.210 nan 0.000 0.453 143 L N 1.219 122.333 121.223 -0.182 0.000 2.418 143 L HA 0.542 4.873 4.340 -0.016 0.000 0.265 143 L C 0.665 177.456 176.870 -0.131 0.000 1.143 143 L CA -0.012 54.734 54.840 -0.157 0.000 0.809 143 L CB 0.545 42.474 42.059 -0.217 0.000 1.124 143 L HN 0.386 nan 8.230 nan 0.000 0.456 144 G N 1.135 109.871 108.800 -0.106 0.000 2.698 144 G HA2 -0.261 3.689 3.960 -0.016 0.000 0.225 144 G HA3 -0.261 3.689 3.960 -0.016 0.000 0.225 144 G C 0.487 175.345 174.900 -0.071 0.000 1.345 144 G CA -0.057 44.992 45.100 -0.086 0.000 0.871 144 G HN 0.863 nan 8.290 nan 0.000 0.540 145 S N -1.047 114.623 115.700 -0.049 0.000 2.481 145 S HA 0.083 4.543 4.470 -0.016 0.000 0.231 145 S C 1.116 175.716 174.600 0.000 0.000 0.996 145 S CA 1.824 60.010 58.200 -0.025 0.000 0.942 145 S CB 0.195 63.392 63.200 -0.006 0.000 0.768 145 S HN 0.578 nan 8.310 nan 0.000 0.520 146 E N 1.917 122.108 120.200 -0.015 0.000 2.411 146 E HA 0.304 4.645 4.350 -0.016 0.000 0.204 146 E C 0.610 177.201 176.600 -0.016 0.000 1.059 146 E CA -0.174 56.226 56.400 0.000 0.000 1.112 146 E CB 0.113 29.810 29.700 -0.005 0.000 1.168 146 E HN 0.579 nan 8.360 nan 0.000 0.445 147 G N 1.371 110.151 108.800 -0.033 0.000 2.353 147 G HA2 -0.026 3.925 3.960 -0.016 0.000 0.239 147 G HA3 -0.026 3.925 3.960 -0.016 0.000 0.239 147 G C 0.140 175.026 174.900 -0.024 0.000 1.295 147 G CA -0.222 44.846 45.100 -0.052 0.000 0.884 147 G HN 0.052 nan 8.290 nan 0.000 0.537 148 E N 3.064 123.241 120.200 -0.038 0.000 2.415 148 E HA 0.113 4.454 4.350 -0.016 0.000 0.260 148 E C -1.311 175.255 176.600 -0.056 0.000 1.016 148 E CA -1.172 55.209 56.400 -0.032 0.000 0.924 148 E CB 0.988 30.656 29.700 -0.053 0.000 0.961 148 E HN 0.172 nan 8.360 nan 0.000 0.459 149 P HA -0.258 nan 4.420 nan 0.000 0.215 149 P C 0.681 177.719 177.300 -0.435 0.000 1.157 149 P CA 2.227 65.322 63.100 -0.010 0.000 0.874 149 P CB 0.111 31.961 31.700 0.250 0.000 0.790 150 A N -1.807 120.532 122.820 -0.802 0.000 1.902 150 A HA -0.207 4.103 4.320 -0.016 0.000 0.217 150 A C 2.113 179.356 177.584 -0.569 0.000 1.181 150 A CA 1.460 52.667 52.037 -1.383 0.000 0.623 150 A CB -1.769 16.641 19.000 -0.983 0.000 0.818 150 A HN 0.119 nan 8.150 nan 0.000 0.443 151 F N 0.204 119.862 119.950 -0.486 0.000 2.206 151 F HA -0.071 4.445 4.527 -0.017 0.000 0.298 151 F C 2.386 177.987 175.800 -0.331 0.000 1.090 151 F CA 1.209 58.964 58.000 -0.409 0.000 1.323 151 F CB 0.046 38.801 39.000 -0.408 0.000 1.028 151 F HN 0.055 nan 8.300 nan 0.000 0.492 152 R N -0.471 119.986 120.500 -0.073 0.000 2.152 152 R HA -0.204 4.126 4.340 -0.016 0.000 0.232 152 R C 2.139 178.363 176.300 -0.128 0.000 1.117 152 R CA 1.158 57.201 56.100 -0.095 0.000 0.981 152 R CB -1.714 28.539 30.300 -0.078 0.000 0.870 152 R HN 0.398 nan 8.270 nan 0.000 0.451 153 F N 1.394 121.189 119.950 -0.259 0.000 2.171 153 F HA -0.130 4.387 4.527 -0.016 0.000 0.300 153 F C 1.900 177.537 175.800 -0.273 0.000 1.090 153 F CA 1.232 59.132 58.000 -0.166 0.000 1.293 153 F CB -0.095 38.870 39.000 -0.058 0.000 1.013 153 F HN -0.121 nan 8.300 nan 0.000 0.486 154 L N -0.760 120.247 121.223 -0.360 0.000 2.056 154 L HA -0.179 4.152 4.340 -0.016 0.000 0.207 154 L C 2.348 178.824 176.870 -0.658 0.000 1.078 154 L CA 0.817 55.235 54.840 -0.702 0.000 0.749 154 L CB -0.973 40.268 42.059 -1.364 0.000 0.901 154 L HN 0.007 nan 8.230 nan 0.000 0.433 155 V N -0.207 119.389 119.914 -0.531 0.000 2.358 155 V HA -0.246 3.864 4.120 -0.016 0.000 0.246 155 V C 2.109 178.035 176.094 -0.279 0.000 1.047 155 V CA 1.786 63.887 62.300 -0.332 0.000 1.035 155 V CB -0.477 31.222 31.823 -0.206 0.000 0.658 155 V HN 0.408 nan 8.190 nan 0.000 0.452 156 D N 0.069 120.292 120.400 -0.295 0.000 2.117 156 D HA -0.106 4.525 4.640 -0.016 0.000 0.198 156 D C 2.440 178.554 176.300 -0.310 0.000 0.982 156 D CA 1.612 55.451 54.000 -0.269 0.000 0.828 156 D CB -0.207 40.450 40.800 -0.238 0.000 0.967 156 D HN 0.387 nan 8.370 nan 0.000 0.464 157 S N 0.360 115.790 115.700 -0.450 0.000 2.355 157 S HA -0.129 4.332 4.470 -0.016 0.000 0.222 157 S C 2.133 176.597 174.600 -0.228 0.000 1.031 157 S CA 1.488 59.445 58.200 -0.405 0.000 0.993 157 S CB -0.216 62.652 63.200 -0.555 0.000 0.859 157 S HN 0.386 nan 8.310 nan 0.000 0.453 158 S N 0.329 115.911 115.700 -0.196 0.000 2.496 158 S HA 0.109 4.570 4.470 -0.016 0.000 0.224 158 S C 0.490 174.991 174.600 -0.164 0.000 0.996 158 S CA 0.246 58.383 58.200 -0.105 0.000 0.927 158 S CB -0.211 62.987 63.200 -0.004 0.000 0.774 158 S HN 0.192 nan 8.310 nan 0.000 0.524 159 K N 0.371 120.661 120.400 -0.183 0.000 3.160 159 K HA -0.084 4.227 4.320 -0.016 0.000 0.280 159 K C -0.987 175.483 176.600 -0.216 0.000 1.154 159 K CA 0.904 57.088 56.287 -0.172 0.000 0.822 159 K CB -1.829 30.598 32.500 -0.121 0.000 1.239 159 K HN 0.463 nan 8.250 nan 0.000 0.489 160 K N 0.952 121.188 120.400 -0.272 0.000 2.579 160 K HA 0.240 4.550 4.320 -0.016 0.000 0.250 160 K C -0.281 176.147 176.600 -0.285 0.000 0.952 160 K CA -0.414 55.665 56.287 -0.347 0.000 0.857 160 K CB 1.935 34.014 32.500 -0.701 0.000 1.123 160 K HN 0.239 nan 8.250 nan 0.000 0.433 161 E N 4.055 124.054 120.200 -0.335 0.000 2.249 161 E HA 0.298 4.639 4.350 -0.016 0.000 0.280 161 E C -2.321 173.852 176.600 -0.712 0.000 1.016 161 E CA -2.048 54.155 56.400 -0.328 0.000 0.830 161 E CB 1.074 30.647 29.700 -0.211 0.000 1.081 161 E HN 0.078 nan 8.360 nan 0.000 0.395 162 P HA 0.027 nan 4.420 nan 0.000 0.268 162 P C -0.334 176.497 177.300 -0.782 0.000 1.205 162 P CA 0.024 62.281 63.100 -1.405 0.000 0.771 162 P CB 0.572 31.850 31.700 -0.704 0.000 0.858 163 R N 1.160 121.250 120.500 -0.682 0.000 2.508 163 R HA 0.252 4.582 4.340 -0.016 0.000 0.300 163 R C -0.161 176.358 176.300 0.366 0.000 0.970 163 R CA 0.157 56.321 56.100 0.106 0.000 1.102 163 R CB 0.695 31.131 30.300 0.227 0.000 1.246 163 R HN 0.648 nan 8.270 nan 0.000 0.539 164 W N 0.569 121.603 121.300 -0.444 0.000 2.881 164 W HA 0.252 4.904 4.660 -0.014 0.000 0.380 164 W C -1.411 174.628 176.519 -0.799 0.000 1.170 164 W CA -0.616 56.481 57.345 -0.412 0.000 1.171 164 W CB 0.909 30.434 29.460 0.108 0.000 1.464 164 W HN -0.231 nan 8.180 nan 0.000 0.574 165 N N 1.586 119.685 118.700 -1.001 0.000 2.479 165 N HA 0.164 4.894 4.740 -0.016 0.000 0.257 165 N C -0.471 175.024 175.510 -0.026 0.000 1.232 165 N CA 0.921 53.594 53.050 -0.629 0.000 0.920 165 N CB 0.050 38.154 38.487 -0.638 0.000 1.105 165 N HN 0.413 nan 8.380 nan 0.000 0.444 166 F N -2.471 117.490 119.950 0.019 0.000 2.937 166 F HA -0.180 4.339 4.527 -0.013 0.000 0.290 166 F C -0.219 175.663 175.800 0.137 0.000 0.802 166 F CA -0.166 57.877 58.000 0.072 0.000 1.336 166 F CB -2.138 36.877 39.000 0.024 0.000 1.438 166 F HN 0.475 nan 8.300 nan 0.000 0.469 167 W N 1.836 123.190 121.300 0.090 0.000 2.150 167 W HA 0.535 5.192 4.660 -0.005 0.000 0.341 167 W C 0.480 177.064 176.519 0.109 0.000 1.276 167 W CA -0.096 57.301 57.345 0.087 0.000 1.238 167 W CB 0.529 30.031 29.460 0.070 0.000 1.128 167 W HN -0.121 nan 8.180 nan 0.000 0.581 168 K N 2.115 122.598 120.400 0.139 0.000 2.464 168 K HA 0.470 4.781 4.320 -0.016 0.000 0.253 168 K C -1.836 174.768 176.600 0.006 0.000 0.933 168 K CA -1.055 55.341 56.287 0.182 0.000 0.801 168 K CB 2.279 34.921 32.500 0.236 0.000 1.271 168 K HN 0.277 nan 8.250 nan 0.000 0.430 169 Y N 1.461 121.917 120.300 0.260 0.000 2.373 169 Y HA 0.339 4.882 4.550 -0.011 0.000 0.336 169 Y C -0.769 175.198 175.900 0.111 0.000 0.979 169 Y CA -1.069 57.102 58.100 0.119 0.000 1.080 169 Y CB 1.566 39.956 38.460 -0.116 0.000 1.190 169 Y HN 0.363 nan 8.280 nan 0.000 0.446 170 L N 4.573 125.954 121.223 0.264 0.000 2.276 170 L HA 0.659 4.990 4.340 -0.016 0.000 0.286 170 L C -1.002 175.937 176.870 0.114 0.000 1.061 170 L CA -0.444 54.548 54.840 0.254 0.000 0.807 170 L CB 0.877 43.138 42.059 0.338 0.000 1.177 170 L HN 0.461 nan 8.230 nan 0.000 0.429 171 V N 5.812 125.781 119.914 0.091 0.000 2.409 171 V HA 0.419 4.530 4.120 -0.016 0.000 0.291 171 V C -0.025 176.138 176.094 0.115 0.000 1.020 171 V CA -0.917 61.392 62.300 0.016 0.000 0.848 171 V CB 1.514 33.255 31.823 -0.136 0.000 0.990 171 V HN 0.951 nan 8.190 nan 0.000 0.430 172 N N 6.539 125.298 118.700 0.100 0.000 2.327 172 N HA 0.307 5.038 4.740 -0.016 0.000 0.257 172 N C -2.148 173.513 175.510 0.251 0.000 1.281 172 N CA -1.874 51.270 53.050 0.157 0.000 0.942 172 N CB -0.011 38.544 38.487 0.113 0.000 1.199 172 N HN 0.183 nan 8.380 nan 0.000 0.532 173 P HA -0.014 nan 4.420 nan 0.000 0.225 173 P C -0.012 177.520 177.300 0.386 0.000 1.148 173 P CA 1.189 64.499 63.100 0.349 0.000 0.779 173 P CB 0.158 31.994 31.700 0.227 0.000 0.780 174 E N -1.263 119.087 120.200 0.251 0.000 2.437 174 E HA 0.264 4.604 4.350 -0.016 0.000 0.189 174 E C 1.357 178.034 176.600 0.129 0.000 1.054 174 E CA 0.340 56.859 56.400 0.198 0.000 0.874 174 E CB -0.983 28.795 29.700 0.130 0.000 1.011 174 E HN 0.078 nan 8.360 nan 0.000 0.474 175 G N 0.586 109.371 108.800 -0.025 0.000 2.153 175 G HA2 -0.294 3.657 3.960 -0.016 0.000 0.252 175 G HA3 -0.294 3.657 3.960 -0.016 0.000 0.252 175 G C 0.079 174.938 174.900 -0.068 0.000 0.994 175 G CA -0.000 44.844 45.100 -0.427 0.000 0.698 175 G HN 0.160 nan 8.290 nan 0.000 0.521 176 Q N -0.299 119.527 119.800 0.043 0.000 2.245 176 Q HA 0.537 4.868 4.340 -0.016 0.000 0.256 176 Q C 0.348 176.388 176.000 0.067 0.000 0.942 176 Q CA -0.640 55.242 55.803 0.131 0.000 0.896 176 Q CB 2.192 30.993 28.738 0.105 0.000 1.272 176 Q HN 0.190 nan 8.270 nan 0.000 0.442 177 V N 3.390 123.333 119.914 0.049 0.000 2.470 177 V HA 0.028 4.139 4.120 -0.016 0.000 0.276 177 V C 1.312 177.407 176.094 0.002 0.000 1.040 177 V CA 0.086 62.386 62.300 0.000 0.000 1.008 177 V CB 0.664 32.457 31.823 -0.051 0.000 0.990 177 V HN 0.728 nan 8.190 nan 0.000 0.477 178 V N 2.057 121.975 119.914 0.006 0.000 3.523 178 V HA 0.450 4.561 4.120 -0.016 0.000 0.255 178 V C 0.478 176.523 176.094 -0.082 0.000 1.226 178 V CA 0.502 62.792 62.300 -0.016 0.000 1.092 178 V CB -0.117 31.711 31.823 0.008 0.000 0.817 178 V HN 0.715 nan 8.190 nan 0.000 0.458 179 K N 0.278 120.590 120.400 -0.145 0.000 2.575 179 K HA 0.607 4.918 4.320 -0.016 0.000 0.279 179 K C -1.554 174.757 176.600 -0.482 0.000 0.969 179 K CA -0.644 55.383 56.287 -0.434 0.000 0.868 179 K CB 2.507 34.569 32.500 -0.729 0.000 1.457 179 K HN 0.289 nan 8.250 nan 0.000 0.426 180 F N -0.575 118.901 119.950 -0.790 0.000 2.620 180 F HA 0.816 5.335 4.527 -0.013 0.000 0.320 180 F C -1.604 173.635 175.800 -0.935 0.000 1.069 180 F CA -0.802 56.777 58.000 -0.703 0.000 0.953 180 F CB 1.318 40.067 39.000 -0.419 0.000 1.322 180 F HN 0.278 nan 8.300 nan 0.000 0.479 181 W N 1.857 122.977 121.300 -0.300 0.000 3.022 181 W HA 0.523 5.170 4.660 -0.020 0.000 0.335 181 W C -0.521 175.743 176.519 -0.424 0.000 1.133 181 W CA -0.937 56.166 57.345 -0.403 0.000 1.219 181 W CB 2.285 31.564 29.460 -0.303 0.000 1.409 181 W HN 0.505 nan 8.180 nan 0.000 0.507 182 R N 1.556 121.811 120.500 -0.408 0.000 2.637 182 R HA 0.133 4.464 4.340 -0.016 0.000 0.269 182 R C -1.429 174.568 176.300 -0.506 0.000 1.089 182 R CA -1.134 54.409 56.100 -0.928 0.000 1.177 182 R CB 0.285 30.143 30.300 -0.736 0.000 1.091 182 R HN 0.046 nan 8.270 nan 0.000 0.540 183 P HA -0.178 nan 4.420 nan 0.000 0.222 183 P C 0.633 177.872 177.300 -0.102 0.000 1.147 183 P CA 1.111 64.124 63.100 -0.145 0.000 0.790 183 P CB 0.116 31.855 31.700 0.064 0.000 0.780 184 E N 0.383 120.504 120.200 -0.132 0.000 2.482 184 E HA -0.087 4.253 4.350 -0.016 0.000 0.196 184 E C -0.099 176.445 176.600 -0.093 0.000 1.047 184 E CA 0.519 56.865 56.400 -0.091 0.000 0.869 184 E CB -0.469 29.181 29.700 -0.082 0.000 0.836 184 E HN 0.363 nan 8.360 nan 0.000 0.520 185 E N 3.181 123.317 120.200 -0.108 0.000 2.259 185 E HA 0.220 4.561 4.350 -0.016 0.000 0.281 185 E C -2.203 174.312 176.600 -0.141 0.000 1.037 185 E CA -2.117 54.224 56.400 -0.097 0.000 0.854 185 E CB 0.661 30.337 29.700 -0.040 0.000 1.051 185 E HN 0.168 nan 8.360 nan 0.000 0.409 186 P HA 0.020 nan 4.420 nan 0.000 0.274 186 P C 0.838 178.013 177.300 -0.207 0.000 1.237 186 P CA -0.231 62.784 63.100 -0.142 0.000 0.793 186 P CB 0.518 32.157 31.700 -0.102 0.000 0.977 187 I N -0.104 120.351 120.570 -0.192 0.000 2.423 187 I HA -0.228 3.933 4.170 -0.016 0.000 0.254 187 I C 1.555 177.543 176.117 -0.215 0.000 1.151 187 I CA 1.418 62.581 61.300 -0.229 0.000 1.421 187 I CB -0.768 37.142 38.000 -0.150 0.000 1.079 187 I HN 0.281 nan 8.210 nan 0.000 0.431 188 E N 2.386 122.496 120.200 -0.150 0.000 2.265 188 E HA -0.168 4.173 4.350 -0.016 0.000 0.196 188 E C 2.131 178.652 176.600 -0.131 0.000 0.996 188 E CA 1.796 58.128 56.400 -0.114 0.000 0.832 188 E CB -0.768 28.887 29.700 -0.075 0.000 0.756 188 E HN 0.677 nan 8.360 nan 0.000 0.491 189 V N -1.685 118.121 119.914 -0.180 0.000 3.541 189 V HA 0.121 4.232 4.120 -0.016 0.000 0.267 189 V C 1.886 177.828 176.094 -0.255 0.000 1.213 189 V CA 0.290 62.501 62.300 -0.150 0.000 1.149 189 V CB -0.541 31.230 31.823 -0.087 0.000 0.822 189 V HN 0.126 nan 8.190 nan 0.000 0.462 190 I N -0.353 119.924 120.570 -0.488 0.000 3.265 190 I HA 0.139 4.299 4.170 -0.016 0.000 0.282 190 I C 2.659 178.532 176.117 -0.406 0.000 1.207 190 I CA 0.511 61.326 61.300 -0.808 0.000 1.449 190 I CB -0.261 37.022 38.000 -1.196 0.000 1.121 190 I HN 0.186 nan 8.210 nan 0.000 0.442 191 R N 1.718 122.066 120.500 -0.253 0.000 2.091 191 R HA -0.152 4.179 4.340 -0.016 0.000 0.238 191 R C -0.511 175.722 176.300 -0.111 0.000 1.136 191 R CA 1.883 57.901 56.100 -0.137 0.000 0.959 191 R CB -0.993 29.313 30.300 0.011 0.000 0.856 191 R HN 0.188 nan 8.270 nan 0.000 0.437 192 P HA -0.099 nan 4.420 nan 0.000 0.216 192 P C 0.056 177.339 177.300 -0.029 0.000 1.150 192 P CA 1.648 64.736 63.100 -0.021 0.000 0.837 192 P CB -0.016 31.685 31.700 0.000 0.000 0.786 193 D N -0.851 119.551 120.400 0.003 0.000 2.117 193 D HA -0.122 4.509 4.640 -0.016 0.000 0.198 193 D C 1.876 178.155 176.300 -0.035 0.000 0.982 193 D CA 0.913 54.949 54.000 0.061 0.000 0.828 193 D CB -0.806 40.161 40.800 0.278 0.000 0.967 193 D HN 0.173 nan 8.370 nan 0.000 0.464 194 I N 1.056 121.508 120.570 -0.197 0.000 2.142 194 I HA -0.254 3.907 4.170 -0.016 0.000 0.240 194 I C 2.454 178.258 176.117 -0.522 0.000 1.078 194 I CA 1.074 62.100 61.300 -0.458 0.000 1.343 194 I CB -0.318 37.122 38.000 -0.933 0.000 1.046 194 I HN -0.009 nan 8.210 nan 0.000 0.405 195 A N 0.738 123.285 122.820 -0.455 0.000 1.940 195 A HA -0.203 4.107 4.320 -0.016 0.000 0.219 195 A C 2.514 180.071 177.584 -0.045 0.000 1.176 195 A CA 2.010 53.965 52.037 -0.137 0.000 0.631 195 A CB -0.843 18.216 19.000 0.099 0.000 0.814 195 A HN 0.459 nan 8.150 nan 0.000 0.446 196 A N -0.378 122.416 122.820 -0.043 0.000 1.898 196 A HA 0.025 4.336 4.320 -0.016 0.000 0.216 196 A C 2.153 179.739 177.584 0.002 0.000 1.181 196 A CA 1.454 53.488 52.037 -0.005 0.000 0.620 196 A CB -0.489 18.513 19.000 0.004 0.000 0.819 196 A HN 0.478 nan 8.150 nan 0.000 0.442 197 L N -0.799 120.421 121.223 -0.006 0.000 2.095 197 L HA -0.077 4.254 4.340 -0.016 0.000 0.204 197 L C 2.465 179.358 176.870 0.039 0.000 1.080 197 L CA 0.678 55.536 54.840 0.030 0.000 0.759 197 L CB -0.678 41.416 42.059 0.058 0.000 0.914 197 L HN 0.200 nan 8.230 nan 0.000 0.439 198 V N 0.179 120.100 119.914 0.011 0.000 2.343 198 V HA -0.301 3.809 4.120 -0.016 0.000 0.247 198 V C 2.726 178.841 176.094 0.034 0.000 1.051 198 V CA 1.809 64.143 62.300 0.057 0.000 1.036 198 V CB -0.671 31.192 31.823 0.066 0.000 0.654 198 V HN 0.439 nan 8.190 nan 0.000 0.451 199 R N -0.375 120.144 120.500 0.032 0.000 2.096 199 R HA -0.226 4.104 4.340 -0.016 0.000 0.240 199 R C 2.465 178.764 176.300 -0.001 0.000 1.139 199 R CA 1.868 57.979 56.100 0.019 0.000 0.952 199 R CB -0.194 30.122 30.300 0.027 0.000 0.854 199 R HN 0.486 nan 8.270 nan 0.000 0.436 200 Q N -0.111 119.696 119.800 0.011 0.000 2.084 200 Q HA -0.105 4.226 4.340 -0.016 0.000 0.202 200 Q C 2.261 178.265 176.000 0.007 0.000 0.978 200 Q CA 1.255 57.066 55.803 0.013 0.000 0.844 200 Q CB -0.350 28.405 28.738 0.028 0.000 0.898 200 Q HN 0.251 nan 8.270 nan 0.000 0.426 201 V N 1.369 121.291 119.914 0.013 0.000 2.282 201 V HA -0.274 3.837 4.120 -0.016 0.000 0.249 201 V C 2.338 178.377 176.094 -0.093 0.000 1.057 201 V CA 1.647 63.953 62.300 0.010 0.000 1.032 201 V CB -0.571 31.293 31.823 0.068 0.000 0.645 201 V HN 0.271 nan 8.190 nan 0.000 0.447 202 I N -0.629 119.821 120.570 -0.200 0.000 2.179 202 I HA -0.248 3.913 4.170 -0.016 0.000 0.242 202 I C 2.293 178.343 176.117 -0.113 0.000 1.088 202 I CA 1.765 62.887 61.300 -0.296 0.000 1.357 202 I CB -0.337 37.490 38.000 -0.289 0.000 1.051 202 I HN 0.224 nan 8.210 nan 0.000 0.409 203 I N 0.818 121.353 120.570 -0.058 0.000 2.163 203 I HA -0.359 3.801 4.170 -0.016 0.000 0.243 203 I C 2.671 178.785 176.117 -0.005 0.000 1.085 203 I CA 1.615 62.903 61.300 -0.020 0.000 1.347 203 I CB -0.403 37.593 38.000 -0.007 0.000 1.044 203 I HN 0.223 nan 8.210 nan 0.000 0.408 204 K N 1.414 121.814 120.400 0.001 0.000 2.057 204 K HA -0.200 4.111 4.320 -0.016 0.000 0.206 204 K C 2.117 178.733 176.600 0.026 0.000 1.050 204 K CA 1.439 57.738 56.287 0.019 0.000 0.935 204 K CB 0.011 32.529 32.500 0.031 0.000 0.715 204 K HN 0.190 nan 8.250 nan 0.000 0.439 205 K N 0.573 120.989 120.400 0.026 0.000 2.097 205 K HA -0.142 4.169 4.320 -0.016 0.000 0.206 205 K C 2.151 178.777 176.600 0.044 0.000 1.049 205 K CA 1.595 57.914 56.287 0.053 0.000 0.933 205 K CB 0.024 32.584 32.500 0.100 0.000 0.717 205 K HN 0.139 nan 8.250 nan 0.000 0.442 206 K N 0.731 121.147 120.400 0.025 0.000 2.062 206 K HA -0.111 4.199 4.320 -0.016 0.000 0.205 206 K C 2.026 178.639 176.600 0.023 0.000 1.051 206 K CA 1.243 57.545 56.287 0.025 0.000 0.941 206 K CB 0.100 32.608 32.500 0.014 0.000 0.719 206 K HN 0.179 nan 8.250 nan 0.000 0.440 207 E N 0.674 120.885 120.200 0.019 0.000 2.028 207 E HA -0.080 4.261 4.350 -0.016 0.000 0.190 207 E C 0.073 176.685 176.600 0.021 0.000 0.984 207 E CA 0.689 57.100 56.400 0.018 0.000 0.800 207 E CB 0.125 29.834 29.700 0.016 0.000 0.758 207 E HN 0.239 nan 8.360 nan 0.000 0.448 208 D N 0.194 120.609 120.400 0.025 0.000 2.354 208 D HA 0.182 4.812 4.640 -0.016 0.000 0.247 208 D C 0.310 176.627 176.300 0.028 0.000 1.138 208 D CA -0.170 53.846 54.000 0.026 0.000 0.958 208 D CB 0.905 41.723 40.800 0.030 0.000 1.144 208 D HN -0.083 nan 8.370 nan 0.000 0.458 209 L N 0.000 121.238 121.223 0.025 0.000 2.949 209 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 209 L CA 0.000 54.855 54.840 0.024 0.000 0.813 209 L CB 0.000 42.071 42.059 0.020 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502