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 1ogk_1_A DATA FIRST_RESID 10 DATA SEQUENCE VPARVLNSLA HLQDGLNIFM DPDWRQIRHV DDWALAITME SAELIDSYPW DATA SEQUENCE KWWKNVKAQT DMHNVRIEIA DILHFSLSGE IQKRXXXXXX XDDVALKSLK DATA SEQUENCE EMGFFCRPPA XXXXXXXXXX XXXXXXXXXD DELLELMFFP LTEVASAVAT DATA SEQUENCE FRNIIQLASI YRFDLITKGL LLAAQDLDFN LVGYYVAKYT LNQIRQLXXX DATA SEQUENCE XXXXXXXXXX XXEDNELLHE CVQSVSVEDV LNEGTYLKAW EKIACSVFDA DATA SEQUENCE FGMPEEERRH AYDWLKSAAL D 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.042 176.094 -0.086 0.000 1.182 10 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 10 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 11 P HA 0.364 nan 4.420 nan 0.000 0.268 11 P C 1.106 178.329 177.300 -0.129 0.000 1.204 11 P CA 0.429 63.457 63.100 -0.120 0.000 0.768 11 P CB 1.207 32.813 31.700 -0.156 0.000 0.842 12 A N 3.820 126.587 122.820 -0.089 0.000 1.873 12 A HA -0.281 4.040 4.320 0.002 0.000 0.218 12 A C 2.247 179.777 177.584 -0.091 0.000 1.193 12 A CA 1.945 53.939 52.037 -0.072 0.000 0.629 12 A CB -0.980 17.993 19.000 -0.047 0.000 0.826 12 A HN 0.607 nan 8.150 nan 0.000 0.447 13 R N -0.644 119.795 120.500 -0.101 0.000 2.133 13 R HA -0.196 4.145 4.340 0.002 0.000 0.245 13 R C 2.024 178.214 176.300 -0.183 0.000 1.137 13 R CA 2.290 58.331 56.100 -0.099 0.000 0.947 13 R CB -0.659 29.604 30.300 -0.062 0.000 0.865 13 R HN 0.348 nan 8.270 nan 0.000 0.437 14 V N 0.978 120.657 119.914 -0.391 0.000 2.287 14 V HA -0.278 3.843 4.120 0.002 0.000 0.248 14 V C 2.334 178.346 176.094 -0.136 0.000 1.053 14 V CA 1.736 63.726 62.300 -0.517 0.000 1.027 14 V CB -0.509 30.972 31.823 -0.570 0.000 0.646 14 V HN 0.289 nan 8.190 nan 0.000 0.447 15 L N 0.164 121.326 121.223 -0.102 0.000 2.043 15 L HA -0.218 4.123 4.340 0.002 0.000 0.212 15 L C 2.131 179.001 176.870 -0.001 0.000 1.075 15 L CA 2.204 57.018 54.840 -0.043 0.000 0.752 15 L CB -1.070 40.961 42.059 -0.045 0.000 0.891 15 L HN 0.381 nan 8.230 nan 0.000 0.432 16 N N -1.384 117.312 118.700 -0.005 0.000 2.039 16 N HA -0.170 4.571 4.740 0.002 0.000 0.193 16 N C 1.900 177.456 175.510 0.077 0.000 1.044 16 N CA 1.598 54.663 53.050 0.026 0.000 0.847 16 N CB -0.198 38.288 38.487 -0.003 0.000 1.030 16 N HN 0.187 nan 8.380 nan 0.000 0.422 17 S N 0.526 116.273 115.700 0.078 0.000 2.381 17 S HA -0.169 4.302 4.470 0.002 0.000 0.230 17 S C 1.744 176.544 174.600 0.334 0.000 1.052 17 S CA 0.885 59.191 58.200 0.178 0.000 1.068 17 S CB -0.527 62.754 63.200 0.134 0.000 0.918 17 S HN 0.181 nan 8.310 nan 0.000 0.448 18 L N 1.677 123.087 121.223 0.312 0.000 1.990 18 L HA -0.147 4.194 4.340 0.002 0.000 0.213 18 L C 2.697 179.645 176.870 0.131 0.000 1.072 18 L CA 2.110 57.054 54.840 0.174 0.000 0.755 18 L CB -1.738 40.287 42.059 -0.056 0.000 0.889 18 L HN 0.346 nan 8.230 nan 0.000 0.432 19 A N -1.711 121.175 122.820 0.110 0.000 1.908 19 A HA -0.322 3.999 4.320 0.002 0.000 0.218 19 A C 2.248 179.988 177.584 0.261 0.000 1.181 19 A CA 1.960 54.078 52.037 0.136 0.000 0.627 19 A CB -0.927 18.142 19.000 0.115 0.000 0.818 19 A HN 0.632 nan 8.150 nan 0.000 0.445 20 H N 0.175 119.356 119.070 0.184 0.000 2.319 20 H HA -0.124 4.433 4.556 0.002 0.000 0.297 20 H C 1.778 177.387 175.328 0.469 0.000 1.097 20 H CA 2.200 58.391 56.048 0.239 0.000 1.285 20 H CB -0.364 29.435 29.762 0.061 0.000 1.368 20 H HN 0.401 nan 8.280 nan 0.000 0.495 21 L N -0.444 121.001 121.223 0.370 0.000 1.989 21 L HA -0.221 4.120 4.340 0.002 0.000 0.211 21 L C 2.674 179.745 176.870 0.336 0.000 1.071 21 L CA 1.684 56.697 54.840 0.287 0.000 0.749 21 L CB -0.675 41.373 42.059 -0.018 0.000 0.890 21 L HN 0.304 nan 8.230 nan 0.000 0.431 22 Q N 0.524 120.522 119.800 0.329 0.000 2.096 22 Q HA -0.294 4.048 4.340 0.002 0.000 0.208 22 Q C 1.755 177.795 176.000 0.067 0.000 0.993 22 Q CA 2.316 58.249 55.803 0.217 0.000 0.862 22 Q CB -0.393 28.427 28.738 0.137 0.000 0.915 22 Q HN 0.404 nan 8.270 nan 0.000 0.416 23 D N -1.410 119.107 120.400 0.196 0.000 2.123 23 D HA -0.118 4.523 4.640 0.002 0.000 0.196 23 D C 1.740 178.164 176.300 0.206 0.000 0.992 23 D CA 1.657 55.851 54.000 0.324 0.000 0.833 23 D CB -0.787 40.335 40.800 0.536 0.000 0.954 23 D HN 0.398 nan 8.370 nan 0.000 0.455 24 G N 0.688 109.567 108.800 0.131 0.000 2.491 24 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 24 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 24 G C 1.532 176.299 174.900 -0.223 0.000 1.180 24 G CA 0.792 45.631 45.100 -0.435 0.000 0.774 24 G HN 0.280 nan 8.290 nan 0.000 0.562 25 L N 1.085 122.262 121.223 -0.077 0.000 2.042 25 L HA -0.062 4.279 4.340 0.002 0.000 0.210 25 L C 2.520 179.305 176.870 -0.141 0.000 1.076 25 L CA 1.529 56.291 54.840 -0.129 0.000 0.749 25 L CB -1.393 40.598 42.059 -0.114 0.000 0.893 25 L HN 0.192 nan 8.230 nan 0.000 0.432 26 N N -0.172 118.379 118.700 -0.248 0.000 2.216 26 N HA -0.092 4.649 4.740 0.002 0.000 0.183 26 N C 1.972 177.370 175.510 -0.188 0.000 1.017 26 N CA 0.771 53.551 53.050 -0.449 0.000 0.861 26 N CB -0.186 37.492 38.487 -1.348 0.000 0.986 26 N HN 0.252 nan 8.380 nan 0.000 0.428 27 I N -0.036 120.528 120.570 -0.010 0.000 2.264 27 I HA -0.275 3.896 4.170 0.002 0.000 0.248 27 I C 1.901 178.062 176.117 0.074 0.000 1.111 27 I CA 0.935 62.325 61.300 0.150 0.000 1.382 27 I CB -0.096 37.953 38.000 0.082 0.000 1.060 27 I HN 0.033 nan 8.210 nan 0.000 0.418 28 F N 0.611 120.490 119.950 -0.118 0.000 2.186 28 F HA -0.198 4.330 4.527 0.002 0.000 0.299 28 F C 2.300 178.054 175.800 -0.076 0.000 1.090 28 F CA 1.586 59.514 58.000 -0.119 0.000 1.307 28 F CB -0.136 38.759 39.000 -0.175 0.000 1.019 28 F HN -0.063 nan 8.300 nan 0.000 0.489 29 M N -0.910 118.672 119.600 -0.030 0.000 2.236 29 M HA -0.033 4.448 4.480 0.002 0.000 0.266 29 M C -0.415 175.828 176.300 -0.096 0.000 1.070 29 M CA 1.331 56.570 55.300 -0.101 0.000 1.137 29 M CB -0.109 32.486 32.600 -0.009 0.000 1.378 29 M HN 0.071 nan 8.290 nan 0.000 0.426 30 D N -0.433 119.966 120.400 -0.001 0.000 2.452 30 D HA 0.158 4.799 4.640 0.002 0.000 0.226 30 D C -2.269 174.134 176.300 0.172 0.000 1.366 30 D CA -1.507 52.529 54.000 0.059 0.000 0.986 30 D CB 1.441 42.303 40.800 0.103 0.000 1.420 30 D HN -0.170 nan 8.370 nan 0.000 0.583 31 P HA -0.044 nan 4.420 nan 0.000 0.225 31 P C -0.217 177.190 177.300 0.178 0.000 1.148 31 P CA 0.773 63.972 63.100 0.165 0.000 0.779 31 P CB 0.340 32.085 31.700 0.075 0.000 0.780 32 D N -0.270 120.213 120.400 0.139 0.000 2.561 32 D HA -0.022 4.619 4.640 0.002 0.000 0.232 32 D C 1.729 178.104 176.300 0.126 0.000 1.198 32 D CA -0.388 53.661 54.000 0.082 0.000 0.826 32 D CB -0.784 40.045 40.800 0.047 0.000 0.992 32 D HN 0.418 nan 8.370 nan 0.000 0.490 33 W N 1.961 123.318 121.300 0.095 0.000 2.317 33 W HA -0.189 4.472 4.660 0.002 0.000 0.318 33 W C 1.241 177.866 176.519 0.177 0.000 1.227 33 W CA 0.360 57.790 57.345 0.142 0.000 1.269 33 W CB -0.998 28.579 29.460 0.195 0.000 1.155 33 W HN -0.063 nan 8.180 nan 0.000 0.484 34 R N 0.675 120.739 120.500 -0.726 0.000 2.293 34 R HA -0.141 4.200 4.340 0.002 0.000 0.219 34 R C 2.311 178.486 176.300 -0.208 0.000 1.091 34 R CA 1.684 57.372 56.100 -0.688 0.000 1.004 34 R CB -0.091 29.634 30.300 -0.958 0.000 0.865 34 R HN 0.217 nan 8.270 nan 0.000 0.469 35 Q N -0.123 119.623 119.800 -0.090 0.000 2.263 35 Q HA 0.153 4.494 4.340 0.002 0.000 0.196 35 Q C 1.886 177.933 176.000 0.078 0.000 0.965 35 Q CA 0.817 56.618 55.803 -0.004 0.000 0.851 35 Q CB 0.088 28.820 28.738 -0.009 0.000 0.948 35 Q HN 0.166 nan 8.270 nan 0.000 0.516 36 I N 0.360 120.977 120.570 0.077 0.000 2.194 36 I HA -0.244 3.927 4.170 0.002 0.000 0.246 36 I C 0.940 177.130 176.117 0.122 0.000 1.093 36 I CA 0.747 62.095 61.300 0.080 0.000 1.355 36 I CB -0.035 38.008 38.000 0.071 0.000 1.046 36 I HN 0.026 nan 8.210 nan 0.000 0.413 37 R N 0.055 120.674 120.500 0.199 0.000 2.615 37 R HA 0.244 4.585 4.340 0.002 0.000 0.270 37 R C -0.927 175.574 176.300 0.335 0.000 1.081 37 R CA 0.152 56.373 56.100 0.202 0.000 1.154 37 R CB 0.377 30.901 30.300 0.374 0.000 1.063 37 R HN 0.057 nan 8.270 nan 0.000 0.519 38 H N 0.521 119.536 119.070 -0.091 0.000 2.768 38 H HA 0.201 4.758 4.556 0.002 0.000 0.371 38 H C 0.406 175.709 175.328 -0.042 0.000 1.151 38 H CA -0.589 55.436 56.048 -0.037 0.000 1.165 38 H CB 1.938 31.667 29.762 -0.055 0.000 1.722 38 H HN 0.326 nan 8.280 nan 0.000 0.543 39 V N 1.434 121.431 119.914 0.140 0.000 2.568 39 V HA -0.196 3.925 4.120 0.002 0.000 0.253 39 V C 1.208 177.534 176.094 0.386 0.000 1.072 39 V CA 2.220 64.726 62.300 0.343 0.000 1.084 39 V CB -0.068 31.832 31.823 0.127 0.000 0.676 39 V HN 0.734 nan 8.190 nan 0.000 0.469 40 D N -0.570 119.950 120.400 0.200 0.000 2.363 40 D HA -0.073 4.568 4.640 0.002 0.000 0.220 40 D C 1.518 177.899 176.300 0.135 0.000 0.994 40 D CA 0.709 54.858 54.000 0.250 0.000 0.890 40 D CB 0.133 41.040 40.800 0.178 0.000 0.906 40 D HN 0.548 nan 8.370 nan 0.000 0.530 41 D N -0.875 119.487 120.400 -0.064 0.000 2.269 41 D HA -0.042 4.599 4.640 0.002 0.000 0.220 41 D C 2.014 178.186 176.300 -0.214 0.000 0.962 41 D CA 0.342 54.185 54.000 -0.261 0.000 0.884 41 D CB -0.482 39.989 40.800 -0.548 0.000 1.023 41 D HN 0.333 nan 8.370 nan 0.000 0.484 42 W N 2.168 123.514 121.300 0.076 0.000 2.318 42 W HA -0.156 4.505 4.660 0.001 0.000 0.313 42 W C 2.562 179.193 176.519 0.187 0.000 1.221 42 W CA 0.862 58.226 57.345 0.032 0.000 1.266 42 W CB -0.331 29.043 29.460 -0.144 0.000 1.150 42 W HN -0.063 nan 8.180 nan 0.000 0.496 43 A N 0.155 123.344 122.820 0.614 0.000 1.933 43 A HA -0.172 4.149 4.320 0.002 0.000 0.218 43 A C 1.893 179.635 177.584 0.264 0.000 1.175 43 A CA 1.606 53.964 52.037 0.534 0.000 0.628 43 A CB -0.881 18.431 19.000 0.520 0.000 0.814 43 A HN 0.302 nan 8.150 nan 0.000 0.444 44 L N -0.102 121.215 121.223 0.156 0.000 1.976 44 L HA -0.042 4.299 4.340 0.002 0.000 0.209 44 L C 2.664 179.522 176.870 -0.019 0.000 1.071 44 L CA 2.406 57.275 54.840 0.049 0.000 0.746 44 L CB -0.997 41.058 42.059 -0.007 0.000 0.890 44 L HN 0.313 nan 8.230 nan 0.000 0.432 45 A N -0.260 122.464 122.820 -0.160 0.000 1.940 45 A HA -0.215 4.106 4.320 0.002 0.000 0.219 45 A C 2.306 179.800 177.584 -0.150 0.000 1.176 45 A CA 2.235 54.009 52.037 -0.438 0.000 0.631 45 A CB -1.021 17.189 19.000 -1.317 0.000 0.814 45 A HN 0.572 nan 8.150 nan 0.000 0.446 46 I N -0.522 120.106 120.570 0.096 0.000 2.286 46 I HA -0.218 3.953 4.170 0.002 0.000 0.248 46 I C 2.507 178.749 176.117 0.207 0.000 1.115 46 I CA 1.709 63.174 61.300 0.274 0.000 1.392 46 I CB -0.542 37.686 38.000 0.380 0.000 1.065 46 I HN 0.272 nan 8.210 nan 0.000 0.418 47 T N 0.663 115.307 114.554 0.151 0.000 2.777 47 T HA -0.129 4.223 4.350 0.002 0.000 0.266 47 T C 1.926 176.681 174.700 0.092 0.000 1.040 47 T CA 1.176 63.346 62.100 0.116 0.000 1.141 47 T CB -0.053 68.867 68.868 0.087 0.000 0.868 47 T HN 0.137 nan 8.240 nan 0.000 0.444 48 M N 1.168 120.810 119.600 0.069 0.000 2.099 48 M HA 0.045 4.526 4.480 0.002 0.000 0.262 48 M C 2.236 178.593 176.300 0.094 0.000 1.067 48 M CA 1.291 56.630 55.300 0.065 0.000 1.124 48 M CB -1.075 31.549 32.600 0.039 0.000 1.353 48 M HN 0.134 nan 8.290 nan 0.000 0.410 49 E N 0.055 120.339 120.200 0.140 0.000 2.208 49 E HA -0.033 4.318 4.350 0.002 0.000 0.193 49 E C 2.203 178.859 176.600 0.094 0.000 0.988 49 E CA 0.692 57.188 56.400 0.160 0.000 0.828 49 E CB -0.246 29.625 29.700 0.286 0.000 0.763 49 E HN 0.384 nan 8.360 nan 0.000 0.478 50 S N 1.271 117.041 115.700 0.117 0.000 2.344 50 S HA -0.181 4.290 4.470 0.002 0.000 0.217 50 S C 2.169 176.786 174.600 0.028 0.000 1.033 50 S CA 1.277 59.524 58.200 0.078 0.000 1.017 50 S CB -0.405 62.910 63.200 0.191 0.000 0.941 50 S HN 0.432 nan 8.310 nan 0.000 0.430 51 A N 1.329 124.180 122.820 0.051 0.000 1.954 51 A HA -0.301 4.020 4.320 0.002 0.000 0.222 51 A C 2.031 179.644 177.584 0.048 0.000 1.199 51 A CA 2.339 54.397 52.037 0.035 0.000 0.657 51 A CB -0.843 18.187 19.000 0.050 0.000 0.823 51 A HN 0.478 nan 8.150 nan 0.000 0.463 52 E N -0.441 119.788 120.200 0.048 0.000 2.051 52 E HA -0.133 4.218 4.350 0.002 0.000 0.192 52 E C 1.909 178.518 176.600 0.015 0.000 0.991 52 E CA 1.249 57.677 56.400 0.047 0.000 0.799 52 E CB -0.419 29.313 29.700 0.053 0.000 0.748 52 E HN 0.574 nan 8.360 nan 0.000 0.449 53 L N -0.057 121.135 121.223 -0.051 0.000 2.013 53 L HA -0.201 4.140 4.340 0.002 0.000 0.212 53 L C 2.269 179.148 176.870 0.014 0.000 1.073 53 L CA 1.512 56.276 54.840 -0.127 0.000 0.753 53 L CB -0.235 41.585 42.059 -0.398 0.000 0.890 53 L HN 0.219 nan 8.230 nan 0.000 0.432 54 I N -0.123 120.476 120.570 0.048 0.000 2.335 54 I HA -0.308 3.863 4.170 0.002 0.000 0.251 54 I C 1.815 178.120 176.117 0.312 0.000 1.129 54 I CA 1.436 62.834 61.300 0.164 0.000 1.402 54 I CB -0.315 37.653 38.000 -0.054 0.000 1.069 54 I HN 0.317 nan 8.210 nan 0.000 0.424 55 D N -0.214 120.343 120.400 0.261 0.000 2.348 55 D HA -0.077 4.564 4.640 0.002 0.000 0.216 55 D C 2.152 178.578 176.300 0.209 0.000 0.970 55 D CA 0.686 54.905 54.000 0.366 0.000 0.889 55 D CB 0.122 41.072 40.800 0.249 0.000 0.912 55 D HN 0.216 nan 8.370 nan 0.000 0.524 56 S N -0.974 114.791 115.700 0.108 0.000 2.447 56 S HA -0.081 4.390 4.470 0.002 0.000 0.233 56 S C 0.475 175.036 174.600 -0.065 0.000 1.006 56 S CA 0.429 58.606 58.200 -0.038 0.000 0.957 56 S CB -0.192 62.904 63.200 -0.172 0.000 0.773 56 S HN 0.272 nan 8.310 nan 0.000 0.507 57 Y N 2.066 122.448 120.300 0.136 0.000 2.354 57 Y HA 0.381 4.932 4.550 0.002 0.000 0.322 57 Y C -2.302 173.691 175.900 0.155 0.000 1.253 57 Y CA -2.458 55.734 58.100 0.152 0.000 1.272 57 Y CB 0.530 39.112 38.460 0.204 0.000 1.255 57 Y HN -0.077 nan 8.280 nan 0.000 0.500 58 P HA 0.028 nan 4.420 nan 0.000 0.241 58 P C -0.147 177.219 177.300 0.111 0.000 1.780 58 P CA -0.104 63.025 63.100 0.049 0.000 1.111 58 P CB -0.338 31.379 31.700 0.028 0.000 1.852 59 W N 2.379 123.705 121.300 0.044 0.000 3.107 59 W HA 0.300 4.961 4.660 0.002 0.000 0.293 59 W C -0.333 176.248 176.519 0.104 0.000 1.239 59 W CA -0.421 56.985 57.345 0.102 0.000 1.653 59 W CB -0.283 29.252 29.460 0.125 0.000 1.068 59 W HN 0.008 nan 8.180 nan 0.000 0.615 60 K N 2.150 122.061 120.400 -0.816 0.000 2.310 60 K HA 0.050 4.371 4.320 0.002 0.000 0.290 60 K C 0.679 176.910 176.600 -0.615 0.000 1.077 60 K CA -0.384 55.104 56.287 -1.332 0.000 0.922 60 K CB 0.207 31.333 32.500 -2.289 0.000 1.057 60 K HN 0.203 nan 8.250 nan 0.000 0.479 61 W N 2.581 123.878 121.300 -0.005 0.000 2.424 61 W HA -0.170 4.491 4.660 0.002 0.000 0.264 61 W C 0.734 177.349 176.519 0.161 0.000 1.229 61 W CA 0.103 57.537 57.345 0.148 0.000 1.208 61 W CB -0.389 29.232 29.460 0.269 0.000 1.127 61 W HN 0.726 nan 8.180 nan 0.000 0.588 62 W N 0.213 121.320 121.300 -0.322 0.000 2.407 62 W HA 0.557 5.218 4.660 0.002 0.000 0.370 62 W C -0.239 176.151 176.519 -0.217 0.000 0.928 62 W CA -1.024 56.186 57.345 -0.225 0.000 2.005 62 W CB -0.279 28.982 29.460 -0.331 0.000 1.171 62 W HN -0.387 nan 8.180 nan 0.000 0.572 63 K N 2.228 122.202 120.400 -0.711 0.000 2.581 63 K HA 0.108 4.429 4.320 0.002 0.000 0.249 63 K C -0.056 176.288 176.600 -0.427 0.000 0.966 63 K CA -0.830 55.077 56.287 -0.634 0.000 0.811 63 K CB 1.223 33.100 32.500 -1.038 0.000 1.223 63 K HN -0.021 nan 8.250 nan 0.000 0.438 64 N N 2.429 120.976 118.700 -0.255 0.000 2.702 64 N HA -0.175 4.566 4.740 0.002 0.000 0.261 64 N C 0.827 176.234 175.510 -0.172 0.000 0.965 64 N CA 1.051 53.991 53.050 -0.184 0.000 0.795 64 N CB -0.857 37.521 38.487 -0.182 0.000 0.909 64 N HN 0.479 nan 8.380 nan 0.000 0.546 65 V N -2.479 117.352 119.914 -0.139 0.000 2.828 65 V HA -0.130 3.991 4.120 0.002 0.000 0.260 65 V C 2.047 178.111 176.094 -0.051 0.000 1.101 65 V CA 1.967 64.211 62.300 -0.093 0.000 1.123 65 V CB -0.334 31.471 31.823 -0.029 0.000 0.704 65 V HN 0.257 nan 8.190 nan 0.000 0.493 66 K N 1.161 121.532 120.400 -0.049 0.000 2.379 66 K HA 0.487 4.808 4.320 0.002 0.000 0.194 66 K C 1.126 177.709 176.600 -0.028 0.000 1.031 66 K CA 0.598 56.870 56.287 -0.026 0.000 1.037 66 K CB -0.396 32.090 32.500 -0.024 0.000 0.824 66 K HN 0.667 nan 8.250 nan 0.000 0.516 67 A N 1.597 124.387 122.820 -0.050 0.000 2.598 67 A HA -0.060 4.261 4.320 0.002 0.000 0.239 67 A C -0.169 177.403 177.584 -0.020 0.000 1.032 67 A CA 0.235 52.244 52.037 -0.047 0.000 0.760 67 A CB 0.007 18.959 19.000 -0.079 0.000 0.946 67 A HN 0.205 nan 8.150 nan 0.000 0.512 68 Q N 1.251 121.039 119.800 -0.019 0.000 2.340 68 Q HA 0.352 4.693 4.340 0.002 0.000 0.249 68 Q C 0.353 176.342 176.000 -0.018 0.000 0.957 68 Q CA 0.252 56.050 55.803 -0.009 0.000 0.882 68 Q CB 0.798 29.527 28.738 -0.015 0.000 1.235 68 Q HN 0.760 nan 8.270 nan 0.000 0.439 69 T N 1.293 115.841 114.554 -0.011 0.000 2.897 69 T HA 0.077 4.428 4.350 0.002 0.000 0.294 69 T C -0.081 174.556 174.700 -0.106 0.000 1.004 69 T CA -0.470 61.589 62.100 -0.068 0.000 1.106 69 T CB 0.419 69.247 68.868 -0.067 0.000 0.949 69 T HN 0.299 nan 8.240 nan 0.000 0.520 70 D N 2.822 123.126 120.400 -0.159 0.000 2.639 70 D HA 0.171 4.812 4.640 0.002 0.000 0.233 70 D C 1.074 177.278 176.300 -0.160 0.000 1.161 70 D CA -0.409 53.517 54.000 -0.123 0.000 1.003 70 D CB 0.069 40.812 40.800 -0.094 0.000 1.034 70 D HN 0.234 nan 8.370 nan 0.000 0.514 71 M N 0.685 120.207 119.600 -0.131 0.000 2.446 71 M HA -0.112 4.369 4.480 0.002 0.000 0.263 71 M C 1.456 177.683 176.300 -0.122 0.000 1.066 71 M CA 0.925 56.146 55.300 -0.132 0.000 1.087 71 M CB -0.890 31.670 32.600 -0.066 0.000 1.406 71 M HN 0.482 nan 8.290 nan 0.000 0.459 72 H N 0.734 119.699 119.070 -0.175 0.000 2.276 72 H HA -0.123 4.434 4.556 0.002 0.000 0.301 72 H C 1.851 177.054 175.328 -0.208 0.000 1.073 72 H CA 2.417 58.349 56.048 -0.194 0.000 1.311 72 H CB -0.283 29.392 29.762 -0.145 0.000 1.379 72 H HN 0.370 nan 8.280 nan 0.000 0.494 73 N N -0.092 118.516 118.700 -0.153 0.000 2.272 73 N HA -0.135 4.606 4.740 0.002 0.000 0.185 73 N C 1.783 177.150 175.510 -0.237 0.000 1.014 73 N CA 1.306 54.239 53.050 -0.195 0.000 0.870 73 N CB -0.355 38.073 38.487 -0.098 0.000 0.975 73 N HN 0.254 nan 8.380 nan 0.000 0.433 74 V N 0.632 120.398 119.914 -0.248 0.000 2.270 74 V HA -0.192 3.929 4.120 0.002 0.000 0.245 74 V C 2.407 178.352 176.094 -0.249 0.000 1.043 74 V CA 1.805 63.966 62.300 -0.231 0.000 1.014 74 V CB -0.515 31.180 31.823 -0.214 0.000 0.645 74 V HN 0.335 nan 8.190 nan 0.000 0.447 75 R N 0.116 120.386 120.500 -0.382 0.000 2.096 75 R HA -0.218 4.123 4.340 0.002 0.000 0.240 75 R C 2.203 178.158 176.300 -0.575 0.000 1.139 75 R CA 2.254 57.948 56.100 -0.677 0.000 0.952 75 R CB -0.719 28.886 30.300 -1.158 0.000 0.854 75 R HN 0.736 nan 8.270 nan 0.000 0.436 76 I N -0.898 119.363 120.570 -0.514 0.000 2.830 76 I HA -0.072 4.099 4.170 0.002 0.000 0.263 76 I C 1.535 177.583 176.117 -0.115 0.000 1.230 76 I CA 1.525 62.627 61.300 -0.329 0.000 1.480 76 I CB -0.053 37.761 38.000 -0.310 0.000 1.095 76 I HN -0.048 nan 8.210 nan 0.000 0.455 77 E N 1.196 121.321 120.200 -0.124 0.000 2.170 77 E HA 0.032 4.383 4.350 0.002 0.000 0.191 77 E C 2.257 178.857 176.600 0.001 0.000 0.981 77 E CA 0.933 57.301 56.400 -0.052 0.000 0.830 77 E CB -0.140 29.498 29.700 -0.103 0.000 0.775 77 E HN 0.625 nan 8.360 nan 0.000 0.470 78 I N 1.039 121.617 120.570 0.014 0.000 2.286 78 I HA -0.270 3.901 4.170 0.002 0.000 0.248 78 I C 2.321 178.544 176.117 0.175 0.000 1.115 78 I CA 1.168 62.556 61.300 0.147 0.000 1.392 78 I CB -0.116 38.034 38.000 0.251 0.000 1.065 78 I HN 0.001 nan 8.210 nan 0.000 0.418 79 A N -0.088 122.842 122.820 0.182 0.000 1.930 79 A HA -0.178 4.143 4.320 0.002 0.000 0.215 79 A C 1.936 179.597 177.584 0.128 0.000 1.176 79 A CA 1.541 53.690 52.037 0.187 0.000 0.632 79 A CB -0.444 18.763 19.000 0.345 0.000 0.819 79 A HN 0.280 nan 8.150 nan 0.000 0.445 80 D N 0.300 120.790 120.400 0.149 0.000 2.123 80 D HA -0.131 4.510 4.640 0.002 0.000 0.196 80 D C 1.792 178.128 176.300 0.058 0.000 0.992 80 D CA 1.195 55.271 54.000 0.126 0.000 0.833 80 D CB -0.306 40.551 40.800 0.095 0.000 0.954 80 D HN 0.514 nan 8.370 nan 0.000 0.455 81 I N 0.280 120.939 120.570 0.148 0.000 2.286 81 I HA -0.221 3.950 4.170 0.002 0.000 0.248 81 I C 2.263 178.481 176.117 0.167 0.000 1.115 81 I CA 0.374 61.824 61.300 0.249 0.000 1.392 81 I CB -0.127 38.035 38.000 0.270 0.000 1.065 81 I HN 0.018 nan 8.210 nan 0.000 0.418 82 L N 0.276 121.536 121.223 0.061 0.000 2.261 82 L HA -0.247 4.094 4.340 0.002 0.000 0.216 82 L C 2.496 179.298 176.870 -0.114 0.000 1.114 82 L CA 1.958 56.770 54.840 -0.048 0.000 0.777 82 L CB -0.837 41.131 42.059 -0.151 0.000 0.910 82 L HN 0.268 nan 8.230 nan 0.000 0.440 83 H N -1.447 117.593 119.070 -0.051 0.000 2.333 83 H HA -0.062 4.495 4.556 0.002 0.000 0.302 83 H C 2.093 177.324 175.328 -0.161 0.000 1.075 83 H CA 1.945 57.914 56.048 -0.131 0.000 1.348 83 H CB -0.279 29.303 29.762 -0.300 0.000 1.393 83 H HN 0.337 nan 8.280 nan 0.000 0.509 84 F N 0.551 120.600 119.950 0.165 0.000 2.186 84 F HA -0.128 4.400 4.527 0.002 0.000 0.299 84 F C 2.919 178.648 175.800 -0.119 0.000 1.090 84 F CA 0.923 58.986 58.000 0.104 0.000 1.307 84 F CB -0.872 38.304 39.000 0.292 0.000 1.019 84 F HN 0.039 nan 8.300 nan 0.000 0.489 85 S N 0.348 116.150 115.700 0.170 0.000 2.359 85 S HA -0.170 4.301 4.470 0.002 0.000 0.224 85 S C 2.113 176.659 174.600 -0.091 0.000 1.035 85 S CA 1.322 59.586 58.200 0.106 0.000 1.018 85 S CB -0.466 62.833 63.200 0.165 0.000 0.876 85 S HN 0.328 nan 8.310 nan 0.000 0.448 86 L N 0.892 122.041 121.223 -0.123 0.000 2.201 86 L HA 0.001 4.342 4.340 0.002 0.000 0.212 86 L C 2.639 179.351 176.870 -0.263 0.000 1.105 86 L CA 0.991 55.747 54.840 -0.139 0.000 0.775 86 L CB -0.412 41.575 42.059 -0.119 0.000 0.913 86 L HN 0.263 nan 8.230 nan 0.000 0.440 87 S N -0.070 115.313 115.700 -0.529 0.000 2.387 87 S HA -0.058 4.413 4.470 0.002 0.000 0.226 87 S C 2.043 175.907 174.600 -1.227 0.000 1.026 87 S CA 1.098 58.719 58.200 -0.965 0.000 0.972 87 S CB -0.369 61.816 63.200 -1.692 0.000 0.814 87 S HN 0.582 nan 8.310 nan 0.000 0.477 88 G N 1.018 108.983 108.800 -1.392 0.000 2.403 88 G HA2 -0.116 3.845 3.960 0.002 0.000 0.216 88 G HA3 -0.116 3.845 3.960 0.002 0.000 0.216 88 G C 1.178 175.727 174.900 -0.584 0.000 1.154 88 G CA 0.484 44.686 45.100 -1.497 0.000 0.784 88 G HN 0.481 nan 8.290 nan 0.000 0.538 89 E N 0.056 120.109 120.200 -0.246 0.000 2.048 89 E HA -0.176 4.175 4.350 0.002 0.000 0.202 89 E C 2.457 179.095 176.600 0.063 0.000 1.021 89 E CA 1.276 57.727 56.400 0.085 0.000 0.825 89 E CB -0.200 29.542 29.700 0.070 0.000 0.756 89 E HN 0.490 nan 8.360 nan 0.000 0.454 90 I N 0.400 120.989 120.570 0.032 0.000 2.069 90 I HA -0.360 3.811 4.170 0.002 0.000 0.237 90 I C 2.787 178.950 176.117 0.077 0.000 1.053 90 I CA 1.717 63.080 61.300 0.105 0.000 1.311 90 I CB -0.357 37.801 38.000 0.264 0.000 1.030 90 I HN 0.212 nan 8.210 nan 0.000 0.398 91 Q N 1.461 121.306 119.800 0.075 0.000 2.152 91 Q HA -0.258 4.083 4.340 0.002 0.000 0.206 91 Q C 1.726 177.782 176.000 0.092 0.000 0.985 91 Q CA 1.700 57.560 55.803 0.095 0.000 0.863 91 Q CB -0.230 28.678 28.738 0.282 0.000 0.904 91 Q HN 0.237 nan 8.270 nan 0.000 0.422 92 K N 0.448 120.930 120.400 0.136 0.000 3.120 92 K HA -0.002 4.319 4.320 0.002 0.000 0.275 92 K C -0.513 176.142 176.600 0.092 0.000 0.914 92 K CA -0.006 56.375 56.287 0.157 0.000 1.125 92 K CB 0.026 32.699 32.500 0.288 0.000 1.053 92 K HN 0.103 nan 8.250 nan 0.000 0.450 102 D N 0.728 121.152 120.400 0.041 0.000 2.197 102 D HA -0.056 4.585 4.640 0.002 0.000 0.212 102 D C 2.046 178.366 176.300 0.033 0.000 0.963 102 D CA 1.659 55.681 54.000 0.036 0.000 0.864 102 D CB 0.392 41.208 40.800 0.027 0.000 1.009 102 D HN 0.122 nan 8.370 nan 0.000 0.479 103 V N -0.801 119.131 119.914 0.030 0.000 3.398 103 V HA 0.045 4.166 4.120 0.002 0.000 0.275 103 V C 1.820 177.938 176.094 0.041 0.000 1.207 103 V CA 1.157 63.475 62.300 0.029 0.000 1.189 103 V CB -1.435 30.402 31.823 0.024 0.000 0.838 103 V HN 0.207 nan 8.190 nan 0.000 0.546 104 A N 0.169 123.019 122.820 0.051 0.000 2.119 104 A HA 0.125 4.446 4.320 0.002 0.000 0.216 104 A C 1.936 179.576 177.584 0.093 0.000 1.152 104 A CA 1.446 53.524 52.037 0.067 0.000 0.708 104 A CB -0.216 18.824 19.000 0.067 0.000 0.805 104 A HN 0.600 nan 8.150 nan 0.000 0.460 105 L N 0.647 121.919 121.223 0.082 0.000 2.034 105 L HA -0.057 4.284 4.340 0.002 0.000 0.203 105 L C 2.408 179.338 176.870 0.101 0.000 1.074 105 L CA 2.603 57.507 54.840 0.107 0.000 0.748 105 L CB -0.571 41.511 42.059 0.040 0.000 0.905 105 L HN 0.437 nan 8.230 nan 0.000 0.439 106 K N -1.135 119.292 120.400 0.044 0.000 2.218 106 K HA -0.112 4.209 4.320 0.002 0.000 0.205 106 K C 1.833 178.469 176.600 0.060 0.000 1.046 106 K CA 1.866 58.170 56.287 0.029 0.000 0.933 106 K CB -0.663 31.842 32.500 0.009 0.000 0.728 106 K HN 0.268 nan 8.250 nan 0.000 0.454 107 S N 0.516 116.263 115.700 0.077 0.000 2.368 107 S HA 0.009 4.480 4.470 0.002 0.000 0.224 107 S C 1.607 176.279 174.600 0.120 0.000 1.029 107 S CA 0.901 59.151 58.200 0.082 0.000 0.988 107 S CB -0.185 63.059 63.200 0.074 0.000 0.838 107 S HN 0.159 nan 8.310 nan 0.000 0.462 108 L N 1.643 122.972 121.223 0.176 0.000 2.141 108 L HA 0.081 4.422 4.340 0.002 0.000 0.209 108 L C 2.173 179.181 176.870 0.230 0.000 1.094 108 L CA 1.518 56.514 54.840 0.261 0.000 0.763 108 L CB -0.599 41.654 42.059 0.324 0.000 0.908 108 L HN 0.166 nan 8.230 nan 0.000 0.437 109 K N -0.039 120.482 120.400 0.202 0.000 2.025 109 K HA -0.184 4.137 4.320 0.002 0.000 0.207 109 K C 1.967 178.625 176.600 0.096 0.000 1.049 109 K CA 1.556 57.929 56.287 0.144 0.000 0.933 109 K CB 0.038 32.557 32.500 0.033 0.000 0.714 109 K HN 0.521 nan 8.250 nan 0.000 0.438 110 E N 0.185 120.431 120.200 0.076 0.000 2.204 110 E HA -0.182 4.169 4.350 0.002 0.000 0.194 110 E C 1.761 178.402 176.600 0.068 0.000 0.989 110 E CA 0.824 57.258 56.400 0.057 0.000 0.824 110 E CB -0.195 29.530 29.700 0.042 0.000 0.756 110 E HN 0.304 nan 8.360 nan 0.000 0.477 111 M N 0.533 120.191 119.600 0.096 0.000 2.549 111 M HA 0.014 4.495 4.480 0.002 0.000 0.260 111 M C 1.121 177.488 176.300 0.112 0.000 1.076 111 M CA 1.162 56.522 55.300 0.100 0.000 1.090 111 M CB -0.187 32.489 32.600 0.127 0.000 1.418 111 M HN 0.456 nan 8.290 nan 0.000 0.486 112 G N 1.265 110.134 108.800 0.115 0.000 2.221 112 G HA2 -0.305 3.656 3.960 0.002 0.000 0.265 112 G HA3 -0.305 3.656 3.960 0.002 0.000 0.265 112 G C 0.324 175.307 174.900 0.139 0.000 1.041 112 G CA 0.496 45.657 45.100 0.102 0.000 0.807 112 G HN 0.563 nan 8.290 nan 0.000 0.502 113 F N 0.677 120.636 119.950 0.015 0.000 2.118 113 F HA 0.492 5.019 4.527 0.001 0.000 0.293 113 F C 1.353 177.101 175.800 -0.087 0.000 1.102 113 F CA -0.812 57.143 58.000 -0.075 0.000 1.247 113 F CB -0.668 38.234 39.000 -0.164 0.000 1.017 113 F HN 0.055 nan 8.300 nan 0.000 0.475 114 F N 1.544 121.021 119.950 -0.789 0.000 2.657 114 F HA 0.146 4.673 4.527 0.001 0.000 0.354 114 F C 1.190 176.887 175.800 -0.173 0.000 1.148 114 F CA 0.198 57.858 58.000 -0.567 0.000 1.368 114 F CB -0.103 38.611 39.000 -0.476 0.000 1.036 114 F HN 0.397 nan 8.300 nan 0.000 0.619 115 C N 2.068 121.439 119.300 0.118 0.000 2.973 115 C HA 1.022 5.483 4.460 0.002 0.000 0.329 115 C C -0.617 174.374 174.990 0.001 0.000 1.327 115 C CA -1.165 57.883 59.018 0.049 0.000 1.632 115 C CB 2.139 29.890 27.740 0.018 0.000 2.098 115 C HN 1.037 nan 8.230 nan 0.000 0.469 116 R N -0.243 120.147 120.500 -0.183 0.000 2.707 116 R HA 0.779 5.120 4.340 0.002 0.000 0.272 116 R C -3.349 172.624 176.300 -0.544 0.000 1.011 116 R CA -1.056 54.712 56.100 -0.554 0.000 0.893 116 R CB 0.573 30.697 30.300 -0.293 0.000 1.233 116 R HN 0.517 nan 8.270 nan 0.000 0.464 117 P HA 0.130 nan 4.420 nan 0.000 0.271 117 P C -1.847 175.299 177.300 -0.257 0.000 1.220 117 P CA -1.295 61.548 63.100 -0.428 0.000 0.768 117 P CB 0.538 31.978 31.700 -0.433 0.000 0.848 118 P HA -0.180 nan 4.420 nan 0.000 0.217 118 P C 0.496 177.741 177.300 -0.092 0.000 1.148 118 P CA 1.292 64.324 63.100 -0.113 0.000 0.828 118 P CB 0.072 31.719 31.700 -0.089 0.000 0.783 140 D N 1.441 121.804 120.400 -0.063 0.000 2.127 140 D HA -0.194 4.447 4.640 0.002 0.000 0.190 140 D C 1.695 177.938 176.300 -0.095 0.000 1.000 140 D CA 2.159 56.118 54.000 -0.068 0.000 0.839 140 D CB -0.212 40.555 40.800 -0.055 0.000 0.955 140 D HN 0.671 nan 8.370 nan 0.000 0.446 141 E N -0.069 120.072 120.200 -0.099 0.000 2.401 141 E HA -0.157 4.194 4.350 0.002 0.000 0.199 141 E C 1.880 178.368 176.600 -0.187 0.000 1.023 141 E CA 0.627 56.950 56.400 -0.129 0.000 0.859 141 E CB -0.253 29.384 29.700 -0.106 0.000 0.780 141 E HN 0.354 nan 8.360 nan 0.000 0.523 142 L N -0.267 120.851 121.223 -0.175 0.000 2.731 142 L HA 0.280 4.621 4.340 0.002 0.000 0.240 142 L C 1.573 178.300 176.870 -0.237 0.000 1.120 142 L CA 0.324 55.034 54.840 -0.216 0.000 0.913 142 L CB -0.464 41.502 42.059 -0.156 0.000 1.213 142 L HN 0.185 nan 8.230 nan 0.000 0.515 143 L N 1.083 122.185 121.223 -0.202 0.000 2.044 143 L HA -0.114 4.227 4.340 0.002 0.000 0.205 143 L C 2.356 179.024 176.870 -0.336 0.000 1.075 143 L CA 1.534 56.247 54.840 -0.211 0.000 0.747 143 L CB 0.042 42.024 42.059 -0.128 0.000 0.903 143 L HN 0.480 nan 8.230 nan 0.000 0.435 144 E N -0.110 119.905 120.200 -0.308 0.000 2.527 144 E HA -0.178 4.173 4.350 0.002 0.000 0.204 144 E C 1.386 177.685 176.600 -0.501 0.000 1.132 144 E CA 0.643 56.827 56.400 -0.361 0.000 0.905 144 E CB -0.085 29.482 29.700 -0.221 0.000 0.875 144 E HN 0.560 nan 8.360 nan 0.000 0.548 145 L N -0.227 120.650 121.223 -0.577 0.000 2.781 145 L HA 0.281 4.622 4.340 0.002 0.000 0.245 145 L C 0.624 177.056 176.870 -0.731 0.000 1.118 145 L CA -0.346 54.167 54.840 -0.546 0.000 0.918 145 L CB 0.249 42.026 42.059 -0.470 0.000 1.246 145 L HN 0.231 nan 8.230 nan 0.000 0.526 146 M N 0.398 119.463 119.600 -0.892 0.000 2.318 146 M HA 0.353 4.835 4.480 0.002 0.000 0.347 146 M C -1.239 174.215 176.300 -1.411 0.000 1.175 146 M CA 0.055 54.796 55.300 -0.931 0.000 1.075 146 M CB 1.421 33.591 32.600 -0.716 0.000 1.614 146 M HN -0.191 nan 8.290 nan 0.000 0.456 147 F N 2.907 122.336 119.950 -0.869 0.000 2.539 147 F HA 0.568 5.095 4.527 0.001 0.000 0.328 147 F C -0.811 174.579 175.800 -0.682 0.000 1.148 147 F CA -0.535 57.075 58.000 -0.649 0.000 0.940 147 F CB 1.238 40.044 39.000 -0.324 0.000 1.194 147 F HN 0.326 nan 8.300 nan 0.000 0.438 148 F N 2.919 122.932 119.950 0.105 0.000 2.556 148 F HA 0.712 5.240 4.527 0.002 0.000 0.327 148 F C -2.116 173.733 175.800 0.082 0.000 1.059 148 F CA -2.789 55.256 58.000 0.075 0.000 0.953 148 F CB 0.702 39.722 39.000 0.034 0.000 1.227 148 F HN 0.182 nan 8.300 nan 0.000 0.478 149 P HA 0.204 nan 4.420 nan 0.000 0.284 149 P C 0.094 177.564 177.300 0.283 0.000 1.253 149 P CA -0.383 62.890 63.100 0.288 0.000 0.800 149 P CB 1.641 33.443 31.700 0.169 0.000 0.961 150 L N 2.273 123.703 121.223 0.345 0.000 2.610 150 L HA 0.010 4.351 4.340 0.002 0.000 0.232 150 L C 2.084 179.160 176.870 0.344 0.000 1.149 150 L CA 1.467 56.516 54.840 0.349 0.000 0.872 150 L CB -1.657 40.660 42.059 0.431 0.000 0.992 150 L HN 0.476 nan 8.230 nan 0.000 0.447 151 T N -1.166 113.552 114.554 0.273 0.000 3.054 151 T HA -0.021 4.330 4.350 0.002 0.000 0.259 151 T C 0.759 175.623 174.700 0.274 0.000 1.092 151 T CA -0.083 62.180 62.100 0.271 0.000 1.121 151 T CB 0.078 69.049 68.868 0.171 0.000 0.912 151 T HN 0.547 nan 8.240 nan 0.000 0.489 152 E N 1.021 121.333 120.200 0.187 0.000 2.200 152 E HA 0.330 4.681 4.350 0.002 0.000 0.283 152 E C 1.162 177.762 176.600 0.001 0.000 1.015 152 E CA -0.578 55.891 56.400 0.116 0.000 0.819 152 E CB 1.574 31.327 29.700 0.087 0.000 1.081 152 E HN -0.002 nan 8.360 nan 0.000 0.397 153 V N 3.914 123.814 119.914 -0.023 0.000 2.231 153 V HA -0.396 3.726 4.120 0.002 0.000 0.250 153 V C 2.425 178.422 176.094 -0.162 0.000 1.058 153 V CA 2.586 64.785 62.300 -0.168 0.000 1.022 153 V CB -1.373 30.474 31.823 0.040 0.000 0.640 153 V HN 0.911 nan 8.190 nan 0.000 0.445 154 A N -0.191 122.591 122.820 -0.062 0.000 1.883 154 A HA -0.243 4.079 4.320 0.002 0.000 0.217 154 A C 2.473 179.985 177.584 -0.119 0.000 1.186 154 A CA 2.473 54.465 52.037 -0.076 0.000 0.624 154 A CB -0.959 18.004 19.000 -0.062 0.000 0.822 154 A HN 0.525 nan 8.150 nan 0.000 0.444 155 S N -0.353 115.297 115.700 -0.084 0.000 2.383 155 S HA -0.090 4.381 4.470 0.002 0.000 0.229 155 S C 2.228 176.813 174.600 -0.025 0.000 1.030 155 S CA 1.327 59.505 58.200 -0.037 0.000 1.002 155 S CB -0.419 62.810 63.200 0.048 0.000 0.829 155 S HN 0.812 nan 8.310 nan 0.000 0.467 156 A N 0.871 123.636 122.820 -0.091 0.000 1.874 156 A HA 0.039 4.361 4.320 0.002 0.000 0.214 156 A C 2.330 179.928 177.584 0.023 0.000 1.189 156 A CA 1.139 53.150 52.037 -0.043 0.000 0.615 156 A CB -0.892 17.847 19.000 -0.436 0.000 0.830 156 A HN 0.310 nan 8.150 nan 0.000 0.443 157 V N 0.218 120.075 119.914 -0.095 0.000 2.252 157 V HA -0.326 3.795 4.120 0.002 0.000 0.249 157 V C 3.097 179.180 176.094 -0.018 0.000 1.056 157 V CA 2.224 64.491 62.300 -0.055 0.000 1.022 157 V CB -1.349 30.427 31.823 -0.080 0.000 0.641 157 V HN 0.628 nan 8.190 nan 0.000 0.445 158 A N -0.676 122.104 122.820 -0.067 0.000 1.859 158 A HA -0.304 4.017 4.320 0.002 0.000 0.217 158 A C 2.390 180.010 177.584 0.061 0.000 1.198 158 A CA 2.936 54.931 52.037 -0.070 0.000 0.629 158 A CB -1.282 17.523 19.000 -0.325 0.000 0.830 158 A HN 0.506 nan 8.150 nan 0.000 0.446 159 T N -0.872 113.714 114.554 0.053 0.000 2.607 159 T HA -0.152 4.199 4.350 0.002 0.000 0.267 159 T C 1.488 176.079 174.700 -0.183 0.000 1.049 159 T CA 1.947 63.977 62.100 -0.116 0.000 1.162 159 T CB -0.418 68.240 68.868 -0.349 0.000 0.863 159 T HN 0.393 nan 8.240 nan 0.000 0.424 160 F N 0.867 120.851 119.950 0.056 0.000 2.615 160 F HA 0.196 4.725 4.527 0.002 0.000 0.297 160 F C 2.478 178.312 175.800 0.058 0.000 1.124 160 F CA 0.210 58.250 58.000 0.067 0.000 1.451 160 F CB -0.181 38.866 39.000 0.078 0.000 1.103 160 F HN -0.081 nan 8.300 nan 0.000 0.569 161 R N 0.249 120.847 120.500 0.164 0.000 2.115 161 R HA -0.097 4.244 4.340 0.002 0.000 0.230 161 R C 1.662 178.042 176.300 0.133 0.000 1.111 161 R CA 0.903 57.073 56.100 0.117 0.000 0.976 161 R CB -0.548 29.791 30.300 0.066 0.000 0.870 161 R HN 0.297 nan 8.270 nan 0.000 0.445 162 N N 0.723 119.499 118.700 0.127 0.000 2.270 162 N HA -0.062 4.679 4.740 0.002 0.000 0.181 162 N C 1.813 177.424 175.510 0.169 0.000 1.016 162 N CA 0.691 53.852 53.050 0.185 0.000 0.870 162 N CB -0.030 38.533 38.487 0.125 0.000 0.979 162 N HN 0.132 nan 8.380 nan 0.000 0.431 163 I N 1.642 122.275 120.570 0.104 0.000 2.208 163 I HA -0.209 3.962 4.170 0.002 0.000 0.245 163 I C 2.131 178.354 176.117 0.177 0.000 1.097 163 I CA 0.954 62.342 61.300 0.147 0.000 1.363 163 I CB -0.864 37.275 38.000 0.232 0.000 1.051 163 I HN 0.083 nan 8.210 nan 0.000 0.413 164 I N 0.352 121.029 120.570 0.178 0.000 2.454 164 I HA -0.266 3.905 4.170 0.002 0.000 0.254 164 I C 2.401 178.588 176.117 0.118 0.000 1.156 164 I CA 1.033 62.422 61.300 0.148 0.000 1.433 164 I CB -0.316 37.760 38.000 0.126 0.000 1.082 164 I HN 0.320 nan 8.210 nan 0.000 0.432 165 Q N -0.290 119.593 119.800 0.138 0.000 2.302 165 Q HA 0.039 4.380 4.340 0.002 0.000 0.202 165 Q C 2.183 178.254 176.000 0.117 0.000 0.936 165 Q CA 0.737 56.620 55.803 0.134 0.000 0.886 165 Q CB -0.008 28.717 28.738 -0.021 0.000 0.986 165 Q HN 0.343 nan 8.270 nan 0.000 0.487 166 L N 0.393 121.714 121.223 0.164 0.000 2.072 166 L HA 0.024 4.365 4.340 0.002 0.000 0.205 166 L C 2.170 179.011 176.870 -0.048 0.000 1.079 166 L CA 1.595 56.504 54.840 0.115 0.000 0.752 166 L CB -1.553 40.558 42.059 0.087 0.000 0.906 166 L HN 0.083 nan 8.230 nan 0.000 0.436 167 A N -1.366 121.442 122.820 -0.020 0.000 1.883 167 A HA -0.240 4.081 4.320 0.002 0.000 0.217 167 A C 2.540 179.996 177.584 -0.213 0.000 1.186 167 A CA 1.936 53.925 52.037 -0.080 0.000 0.624 167 A CB -0.900 18.172 19.000 0.118 0.000 0.822 167 A HN 0.396 nan 8.150 nan 0.000 0.444 168 S N -0.525 115.089 115.700 -0.144 0.000 2.399 168 S HA -0.235 4.237 4.470 0.002 0.000 0.235 168 S C 1.405 175.654 174.600 -0.585 0.000 1.063 168 S CA 1.933 59.989 58.200 -0.240 0.000 1.070 168 S CB -0.589 62.546 63.200 -0.107 0.000 0.904 168 S HN 0.810 nan 8.310 nan 0.000 0.456 169 I N -3.893 116.353 120.570 -0.540 0.000 3.856 169 I HA 0.353 4.524 4.170 0.002 0.000 0.330 169 I C -0.812 174.997 176.117 -0.512 0.000 1.546 169 I CA -0.752 60.210 61.300 -0.563 0.000 1.132 169 I CB -0.010 37.901 38.000 -0.148 0.000 1.157 169 I HN 0.096 nan 8.210 nan 0.000 0.440 170 Y N 0.156 120.320 120.300 -0.227 0.000 3.234 170 Y HA -0.189 4.362 4.550 0.001 0.000 0.207 170 Y C 0.327 175.868 175.900 -0.598 0.000 1.316 170 Y CA -0.031 57.742 58.100 -0.544 0.000 1.309 170 Y CB -2.188 36.177 38.460 -0.157 0.000 1.408 170 Y HN 0.470 nan 8.280 nan 0.000 0.544 171 R N 0.363 120.594 120.500 -0.448 0.000 3.752 171 R HA 0.300 4.641 4.340 0.002 0.000 0.291 171 R C 0.684 176.900 176.300 -0.140 0.000 1.433 171 R CA -0.399 55.584 56.100 -0.195 0.000 1.518 171 R CB -0.621 29.638 30.300 -0.068 0.000 1.413 171 R HN 0.310 nan 8.270 nan 0.000 0.676 172 F N 1.342 121.374 119.950 0.136 0.000 2.134 172 F HA -0.216 4.313 4.527 0.002 0.000 0.299 172 F C 2.237 178.078 175.800 0.070 0.000 1.097 172 F CA 1.498 59.567 58.000 0.115 0.000 1.264 172 F CB -0.281 38.787 39.000 0.114 0.000 1.001 172 F HN 0.283 nan 8.300 nan 0.000 0.479 173 D N 0.562 121.095 120.400 0.223 0.000 2.190 173 D HA -0.224 4.417 4.640 0.002 0.000 0.200 173 D C 1.859 178.201 176.300 0.069 0.000 0.992 173 D CA 1.482 55.554 54.000 0.120 0.000 0.854 173 D CB -0.890 39.962 40.800 0.088 0.000 0.936 173 D HN 0.346 nan 8.370 nan 0.000 0.462 174 L N -0.425 120.830 121.223 0.052 0.000 2.416 174 L HA 0.184 4.525 4.340 0.002 0.000 0.216 174 L C 2.583 179.468 176.870 0.024 0.000 1.098 174 L CA 0.041 54.887 54.840 0.011 0.000 0.840 174 L CB 0.017 42.060 42.059 -0.027 0.000 0.981 174 L HN -0.077 nan 8.230 nan 0.000 0.462 175 I N -0.649 119.967 120.570 0.075 0.000 2.394 175 I HA -0.223 3.948 4.170 0.002 0.000 0.251 175 I C 2.383 178.565 176.117 0.109 0.000 1.136 175 I CA 1.149 62.516 61.300 0.112 0.000 1.425 175 I CB -0.375 37.743 38.000 0.197 0.000 1.079 175 I HN 0.183 nan 8.210 nan 0.000 0.425 176 T N 0.747 115.358 114.554 0.095 0.000 2.777 176 T HA -0.126 4.225 4.350 0.002 0.000 0.266 176 T C 1.939 176.651 174.700 0.021 0.000 1.040 176 T CA 1.214 63.342 62.100 0.048 0.000 1.141 176 T CB -0.030 68.855 68.868 0.028 0.000 0.868 176 T HN 0.275 nan 8.240 nan 0.000 0.444 177 K N 0.337 120.746 120.400 0.014 0.000 2.148 177 K HA -0.001 4.320 4.320 0.002 0.000 0.204 177 K C 2.522 179.124 176.600 0.003 0.000 1.050 177 K CA 1.086 57.371 56.287 -0.003 0.000 0.942 177 K CB -0.353 32.139 32.500 -0.014 0.000 0.724 177 K HN 0.358 nan 8.250 nan 0.000 0.446 178 G N 1.498 110.302 108.800 0.006 0.000 2.402 178 G HA2 -0.196 3.765 3.960 0.002 0.000 0.216 178 G HA3 -0.196 3.765 3.960 0.002 0.000 0.216 178 G C 1.526 176.453 174.900 0.045 0.000 1.162 178 G CA 0.310 45.409 45.100 -0.002 0.000 0.777 178 G HN 0.075 nan 8.290 nan 0.000 0.539 179 L N -0.052 121.220 121.223 0.081 0.000 2.046 179 L HA 0.001 4.342 4.340 0.002 0.000 0.208 179 L C 2.881 179.822 176.870 0.117 0.000 1.077 179 L CA 0.552 55.480 54.840 0.148 0.000 0.747 179 L CB -0.328 41.823 42.059 0.154 0.000 0.896 179 L HN 0.176 nan 8.230 nan 0.000 0.432 180 L N -1.038 120.215 121.223 0.050 0.000 2.131 180 L HA -0.250 4.091 4.340 0.002 0.000 0.210 180 L C 2.432 179.316 176.870 0.022 0.000 1.092 180 L CA 0.766 55.613 54.840 0.011 0.000 0.759 180 L CB -0.299 41.746 42.059 -0.024 0.000 0.903 180 L HN 0.242 nan 8.230 nan 0.000 0.435 181 L N -0.379 120.873 121.223 0.049 0.000 2.007 181 L HA -0.099 4.242 4.340 0.002 0.000 0.205 181 L C 2.800 179.711 176.870 0.069 0.000 1.073 181 L CA 1.984 56.856 54.840 0.054 0.000 0.744 181 L CB -1.323 40.834 42.059 0.163 0.000 0.898 181 L HN 0.160 nan 8.230 nan 0.000 0.435 182 A N -0.378 122.563 122.820 0.201 0.000 1.929 182 A HA -0.361 3.960 4.320 0.002 0.000 0.221 182 A C 2.443 180.142 177.584 0.191 0.000 1.211 182 A CA 2.895 55.100 52.037 0.280 0.000 0.657 182 A CB -1.235 17.974 19.000 0.350 0.000 0.827 182 A HN 0.475 nan 8.150 nan 0.000 0.462 183 A N -1.770 121.162 122.820 0.186 0.000 1.898 183 A HA -0.170 4.151 4.320 0.002 0.000 0.216 183 A C 2.191 179.835 177.584 0.100 0.000 1.181 183 A CA 1.685 53.856 52.037 0.224 0.000 0.620 183 A CB -0.574 18.524 19.000 0.163 0.000 0.819 183 A HN 0.666 nan 8.150 nan 0.000 0.442 184 Q N -0.423 119.376 119.800 -0.002 0.000 2.112 184 Q HA -0.296 4.045 4.340 0.002 0.000 0.206 184 Q C 1.768 177.701 176.000 -0.113 0.000 0.987 184 Q CA 2.225 57.991 55.803 -0.063 0.000 0.858 184 Q CB -0.238 28.440 28.738 -0.101 0.000 0.905 184 Q HN 0.747 nan 8.270 nan 0.000 0.420 185 D N -0.253 120.014 120.400 -0.222 0.000 2.144 185 D HA -0.136 4.505 4.640 0.002 0.000 0.199 185 D C 1.554 177.814 176.300 -0.066 0.000 0.984 185 D CA 0.839 54.667 54.000 -0.286 0.000 0.834 185 D CB -0.062 40.393 40.800 -0.576 0.000 0.955 185 D HN 0.268 nan 8.370 nan 0.000 0.465 186 L N -0.251 120.992 121.223 0.034 0.000 2.612 186 L HA 0.092 4.433 4.340 0.002 0.000 0.230 186 L C 0.081 177.013 176.870 0.105 0.000 1.140 186 L CA 0.115 55.011 54.840 0.093 0.000 0.896 186 L CB -0.097 42.049 42.059 0.144 0.000 1.065 186 L HN 0.035 nan 8.230 nan 0.000 0.447 187 D N -0.234 120.215 120.400 0.083 0.000 2.723 187 D HA -0.274 4.367 4.640 0.002 0.000 0.236 187 D C -0.611 175.790 176.300 0.169 0.000 1.138 187 D CA 0.643 54.694 54.000 0.085 0.000 0.676 187 D CB -0.858 39.975 40.800 0.055 0.000 1.069 187 D HN 0.112 nan 8.370 nan 0.000 0.430 188 F N 1.262 121.220 119.950 0.014 0.000 2.445 188 F HA 0.440 4.968 4.527 0.002 0.000 0.348 188 F C -0.243 175.586 175.800 0.049 0.000 1.125 188 F CA -1.906 56.113 58.000 0.031 0.000 0.983 188 F CB 0.780 39.791 39.000 0.018 0.000 1.198 188 F HN -0.145 nan 8.300 nan 0.000 0.436 189 N N 7.216 125.859 118.700 -0.095 0.000 2.819 189 N HA 0.006 4.747 4.740 0.002 0.000 0.284 189 N C 1.188 176.357 175.510 -0.570 0.000 1.196 189 N CA 0.211 53.124 53.050 -0.229 0.000 1.114 189 N CB -0.112 38.364 38.487 -0.018 0.000 1.437 189 N HN 0.992 nan 8.380 nan 0.000 0.518 190 L N 2.633 123.352 121.223 -0.840 0.000 2.046 190 L HA -0.138 4.203 4.340 0.002 0.000 0.208 190 L C 1.858 178.527 176.870 -0.335 0.000 1.077 190 L CA 1.346 55.649 54.840 -0.894 0.000 0.747 190 L CB -0.069 41.666 42.059 -0.541 0.000 0.896 190 L HN 0.409 nan 8.230 nan 0.000 0.432 191 V N -1.279 118.497 119.914 -0.230 0.000 2.719 191 V HA 0.014 4.135 4.120 0.002 0.000 0.252 191 V C 2.239 178.202 176.094 -0.219 0.000 1.065 191 V CA 1.425 63.614 62.300 -0.185 0.000 1.086 191 V CB -0.698 31.044 31.823 -0.134 0.000 0.700 191 V HN 0.465 nan 8.190 nan 0.000 0.467 192 G N -0.378 108.332 108.800 -0.149 0.000 2.586 192 G HA2 -0.396 3.565 3.960 0.002 0.000 0.218 192 G HA3 -0.396 3.565 3.960 0.002 0.000 0.218 192 G C 1.532 176.363 174.900 -0.114 0.000 1.216 192 G CA 1.543 46.576 45.100 -0.113 0.000 0.786 192 G HN 0.682 nan 8.290 nan 0.000 0.583 193 Y N 0.028 120.215 120.300 -0.187 0.000 2.274 193 Y HA -0.167 4.384 4.550 0.002 0.000 0.290 193 Y C 2.447 178.274 175.900 -0.121 0.000 1.145 193 Y CA 1.744 59.757 58.100 -0.145 0.000 1.203 193 Y CB -0.315 38.107 38.460 -0.063 0.000 0.984 193 Y HN 0.306 nan 8.280 nan 0.000 0.533 194 Y N -0.633 119.532 120.300 -0.224 0.000 2.293 194 Y HA -0.158 4.393 4.550 0.002 0.000 0.291 194 Y C 2.081 177.789 175.900 -0.321 0.000 1.137 194 Y CA 1.706 59.642 58.100 -0.272 0.000 1.202 194 Y CB -0.296 38.000 38.460 -0.274 0.000 0.990 194 Y HN -0.004 nan 8.280 nan 0.000 0.537 195 V N -0.053 119.661 119.914 -0.334 0.000 2.346 195 V HA -0.195 3.926 4.120 0.002 0.000 0.244 195 V C 2.633 178.556 176.094 -0.286 0.000 1.037 195 V CA 1.405 63.478 62.300 -0.379 0.000 1.029 195 V CB -1.391 30.086 31.823 -0.577 0.000 0.663 195 V HN 0.500 nan 8.190 nan 0.000 0.454 196 A N 0.165 122.794 122.820 -0.317 0.000 1.873 196 A HA -0.330 3.991 4.320 0.002 0.000 0.218 196 A C 2.328 179.653 177.584 -0.431 0.000 1.193 196 A CA 2.564 54.406 52.037 -0.325 0.000 0.629 196 A CB -0.592 18.229 19.000 -0.299 0.000 0.826 196 A HN 0.495 nan 8.150 nan 0.000 0.447 197 K N -1.936 118.114 120.400 -0.585 0.000 2.147 197 K HA -0.184 4.137 4.320 0.002 0.000 0.205 197 K C 1.888 178.205 176.600 -0.472 0.000 1.049 197 K CA 1.560 57.499 56.287 -0.580 0.000 0.936 197 K CB -0.322 31.763 32.500 -0.692 0.000 0.722 197 K HN 0.631 nan 8.250 nan 0.000 0.446 198 Y N 0.959 120.917 120.300 -0.569 0.000 2.200 198 Y HA -0.180 4.371 4.550 0.002 0.000 0.290 198 Y C 1.941 177.601 175.900 -0.400 0.000 1.137 198 Y CA 2.016 59.826 58.100 -0.484 0.000 1.163 198 Y CB -0.316 37.874 38.460 -0.451 0.000 0.988 198 Y HN -0.034 nan 8.280 nan 0.000 0.518 199 T N 1.274 115.608 114.554 -0.367 0.000 2.995 199 T HA -0.109 4.242 4.350 0.002 0.000 0.269 199 T C 1.646 175.959 174.700 -0.646 0.000 1.091 199 T CA 1.129 62.925 62.100 -0.506 0.000 1.128 199 T CB -0.349 68.222 68.868 -0.494 0.000 0.891 199 T HN 0.273 nan 8.240 nan 0.000 0.492 200 L N 2.018 122.871 121.223 -0.617 0.000 2.023 200 L HA 0.095 4.436 4.340 0.002 0.000 0.205 200 L C 2.050 178.585 176.870 -0.558 0.000 1.073 200 L CA 1.608 56.047 54.840 -0.668 0.000 0.745 200 L CB -0.932 40.721 42.059 -0.677 0.000 0.900 200 L HN 0.128 nan 8.230 nan 0.000 0.435 201 N N -0.357 118.017 118.700 -0.544 0.000 2.133 201 N HA -0.250 4.491 4.740 0.002 0.000 0.193 201 N C 1.688 176.850 175.510 -0.580 0.000 1.012 201 N CA 1.557 54.285 53.050 -0.538 0.000 0.871 201 N CB -0.086 38.060 38.487 -0.569 0.000 1.011 201 N HN 0.536 nan 8.380 nan 0.000 0.435 202 Q N 0.776 120.212 119.800 -0.608 0.000 2.030 202 Q HA -0.078 4.263 4.340 0.002 0.000 0.204 202 Q C 2.371 178.185 176.000 -0.310 0.000 0.986 202 Q CA 0.917 56.440 55.803 -0.468 0.000 0.843 202 Q CB -0.443 28.091 28.738 -0.339 0.000 0.904 202 Q HN 0.496 nan 8.270 nan 0.000 0.420 203 I N 0.611 121.025 120.570 -0.261 0.000 2.163 203 I HA -0.280 3.891 4.170 0.002 0.000 0.243 203 I C 2.403 178.398 176.117 -0.202 0.000 1.085 203 I CA 1.179 62.382 61.300 -0.161 0.000 1.347 203 I CB -0.258 37.635 38.000 -0.179 0.000 1.044 203 I HN 0.111 nan 8.210 nan 0.000 0.408 204 R N 0.611 120.946 120.500 -0.276 0.000 2.237 204 R HA -0.126 4.215 4.340 0.002 0.000 0.219 204 R C 2.090 178.253 176.300 -0.228 0.000 1.080 204 R CA 0.868 56.833 56.100 -0.226 0.000 0.995 204 R CB -0.245 29.917 30.300 -0.231 0.000 0.875 204 R HN 0.609 nan 8.270 nan 0.000 0.462 205 Q N 0.450 120.041 119.800 -0.347 0.000 1.969 205 Q HA 0.016 4.357 4.340 0.002 0.000 0.198 205 Q C 1.154 177.070 176.000 -0.139 0.000 0.978 205 Q CA 0.791 56.397 55.803 -0.328 0.000 0.830 205 Q CB -0.163 28.189 28.738 -0.643 0.000 0.896 205 Q HN 0.206 nan 8.270 nan 0.000 0.431 223 D N 1.085 121.548 120.400 0.106 0.000 2.127 223 D HA -0.206 4.435 4.640 0.002 0.000 0.190 223 D C 1.381 177.805 176.300 0.207 0.000 1.000 223 D CA 1.779 55.894 54.000 0.191 0.000 0.839 223 D CB -0.484 40.460 40.800 0.240 0.000 0.955 223 D HN 0.207 nan 8.370 nan 0.000 0.446 224 N N 0.671 119.491 118.700 0.201 0.000 2.073 224 N HA -0.200 4.541 4.740 0.002 0.000 0.199 224 N C 1.541 177.236 175.510 0.307 0.000 1.023 224 N CA 1.330 54.544 53.050 0.273 0.000 0.880 224 N CB -0.124 38.553 38.487 0.317 0.000 1.052 224 N HN 0.214 nan 8.380 nan 0.000 0.449 225 E N 0.044 120.378 120.200 0.223 0.000 2.086 225 E HA -0.207 4.144 4.350 0.002 0.000 0.200 225 E C 2.157 178.855 176.600 0.164 0.000 1.012 225 E CA 1.018 57.526 56.400 0.181 0.000 0.812 225 E CB -0.383 29.364 29.700 0.079 0.000 0.743 225 E HN 0.427 nan 8.360 nan 0.000 0.453 226 L N 0.517 121.799 121.223 0.098 0.000 2.083 226 L HA -0.199 4.142 4.340 0.002 0.000 0.209 226 L C 2.613 179.564 176.870 0.134 0.000 1.083 226 L CA 0.736 55.605 54.840 0.048 0.000 0.752 226 L CB -0.341 41.645 42.059 -0.123 0.000 0.899 226 L HN 0.137 nan 8.230 nan 0.000 0.433 227 L N -1.347 119.985 121.223 0.183 0.000 2.046 227 L HA -0.251 4.090 4.340 0.002 0.000 0.208 227 L C 2.720 179.659 176.870 0.116 0.000 1.077 227 L CA 1.150 56.057 54.840 0.112 0.000 0.747 227 L CB -0.847 41.218 42.059 0.010 0.000 0.896 227 L HN 0.387 nan 8.230 nan 0.000 0.432 228 H N -0.051 119.146 119.070 0.210 0.000 2.423 228 H HA -0.119 4.438 4.556 0.002 0.000 0.297 228 H C 2.131 177.542 175.328 0.138 0.000 1.075 228 H CA 1.161 57.340 56.048 0.218 0.000 1.342 228 H CB 0.200 30.088 29.762 0.211 0.000 1.395 228 H HN 0.432 nan 8.280 nan 0.000 0.530 229 E N -0.220 120.111 120.200 0.218 0.000 2.153 229 E HA -0.134 4.217 4.350 0.002 0.000 0.194 229 E C 2.259 178.922 176.600 0.105 0.000 0.988 229 E CA 0.924 57.403 56.400 0.132 0.000 0.811 229 E CB 0.126 29.879 29.700 0.088 0.000 0.746 229 E HN 0.394 nan 8.360 nan 0.000 0.466 230 C N -0.148 119.213 119.300 0.101 0.000 2.467 230 C HA -0.021 4.440 4.460 0.002 0.000 0.279 230 C C 2.590 177.624 174.990 0.074 0.000 1.347 230 C CA -0.009 59.055 59.018 0.077 0.000 1.748 230 C CB -0.590 27.187 27.740 0.061 0.000 1.977 230 C HN 0.246 nan 8.230 nan 0.000 0.501 231 V N 1.065 121.034 119.914 0.090 0.000 2.515 231 V HA -0.220 3.901 4.120 0.002 0.000 0.250 231 V C 2.585 178.738 176.094 0.100 0.000 1.058 231 V CA 1.611 63.965 62.300 0.090 0.000 1.064 231 V CB -0.834 31.069 31.823 0.134 0.000 0.675 231 V HN 0.542 nan 8.190 nan 0.000 0.461 232 Q N 1.071 120.938 119.800 0.111 0.000 2.096 232 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 232 Q C 2.617 178.662 176.000 0.074 0.000 0.982 232 Q CA 2.107 57.966 55.803 0.093 0.000 0.850 232 Q CB -0.756 28.035 28.738 0.088 0.000 0.901 232 Q HN 0.824 nan 8.270 nan 0.000 0.422 233 S N -0.560 115.182 115.700 0.071 0.000 2.462 233 S HA -0.048 4.423 4.470 0.002 0.000 0.243 233 S C 0.963 175.602 174.600 0.065 0.000 1.003 233 S CA 0.377 58.616 58.200 0.064 0.000 0.970 233 S CB -0.092 63.147 63.200 0.065 0.000 0.762 233 S HN 0.052 nan 8.310 nan 0.000 0.510 234 V N 0.492 120.450 119.914 0.073 0.000 2.823 234 V HA 0.610 4.731 4.120 0.002 0.000 0.312 234 V C 0.149 176.290 176.094 0.077 0.000 1.072 234 V CA -0.829 61.518 62.300 0.079 0.000 0.937 234 V CB 1.867 33.748 31.823 0.096 0.000 1.013 234 V HN 0.304 nan 8.190 nan 0.000 0.430 235 S N 1.273 117.019 115.700 0.076 0.000 2.707 235 S HA 0.476 4.947 4.470 0.002 0.000 0.276 235 S C 0.940 175.580 174.600 0.068 0.000 1.179 235 S CA -0.353 57.887 58.200 0.066 0.000 0.992 235 S CB 1.727 64.961 63.200 0.057 0.000 1.030 235 S HN 0.444 nan 8.310 nan 0.000 0.554 236 V N 2.125 122.070 119.914 0.052 0.000 2.379 236 V HA -0.048 4.073 4.120 0.002 0.000 0.243 236 V C 2.270 178.393 176.094 0.048 0.000 1.035 236 V CA 1.545 63.870 62.300 0.042 0.000 1.035 236 V CB -1.013 30.823 31.823 0.021 0.000 0.673 236 V HN 0.883 nan 8.190 nan 0.000 0.457 237 E N 0.647 120.871 120.200 0.040 0.000 2.097 237 E HA -0.279 4.072 4.350 0.002 0.000 0.196 237 E C 1.798 178.433 176.600 0.058 0.000 1.000 237 E CA 1.674 58.096 56.400 0.037 0.000 0.804 237 E CB -0.408 29.308 29.700 0.027 0.000 0.740 237 E HN 0.565 nan 8.360 nan 0.000 0.454 238 D N 1.103 121.548 120.400 0.074 0.000 2.087 238 D HA -0.153 4.488 4.640 0.002 0.000 0.192 238 D C 2.273 178.670 176.300 0.161 0.000 0.993 238 D CA 1.908 55.968 54.000 0.100 0.000 0.828 238 D CB -0.461 40.397 40.800 0.098 0.000 0.968 238 D HN 0.241 nan 8.370 nan 0.000 0.448 239 V N -1.048 118.992 119.914 0.211 0.000 3.026 239 V HA -0.125 3.997 4.120 0.002 0.000 0.265 239 V C 1.713 178.042 176.094 0.391 0.000 1.121 239 V CA 1.200 63.738 62.300 0.397 0.000 1.142 239 V CB -0.317 31.718 31.823 0.353 0.000 0.730 239 V HN 0.017 nan 8.190 nan 0.000 0.503 240 L N 0.168 121.496 121.223 0.175 0.000 2.537 240 L HA 0.418 4.760 4.340 0.002 0.000 0.224 240 L C 1.055 177.915 176.870 -0.016 0.000 1.065 240 L CA 0.211 55.078 54.840 0.045 0.000 0.860 240 L CB -1.238 40.830 42.059 0.015 0.000 1.086 240 L HN 0.480 nan 8.230 nan 0.000 0.482 241 N N 1.935 120.666 118.700 0.050 0.000 2.423 241 N HA -0.106 4.635 4.740 0.002 0.000 0.275 241 N C 0.214 175.775 175.510 0.086 0.000 1.283 241 N CA 0.269 53.344 53.050 0.041 0.000 0.932 241 N CB 0.065 38.583 38.487 0.051 0.000 1.185 241 N HN 0.130 nan 8.380 nan 0.000 0.483 242 E N 2.903 123.118 120.200 0.026 0.000 2.820 242 E HA 0.077 4.428 4.350 0.002 0.000 0.251 242 E C 0.878 177.548 176.600 0.117 0.000 0.944 242 E CA 1.066 57.520 56.400 0.089 0.000 0.955 242 E CB -0.074 29.627 29.700 0.001 0.000 0.904 242 E HN 0.863 nan 8.360 nan 0.000 0.513 243 G N 2.927 111.820 108.800 0.154 0.000 2.979 243 G HA2 -0.365 3.596 3.960 0.002 0.000 0.238 243 G HA3 -0.365 3.596 3.960 0.002 0.000 0.238 243 G C 0.996 175.864 174.900 -0.053 0.000 1.805 243 G CA 0.517 45.624 45.100 0.012 0.000 1.389 243 G HN 0.732 nan 8.290 nan 0.000 0.517 244 T N 0.517 115.060 114.554 -0.017 0.000 2.969 244 T HA -0.128 4.224 4.350 0.002 0.000 0.271 244 T C 2.103 176.753 174.700 -0.084 0.000 1.127 244 T CA 2.479 64.552 62.100 -0.044 0.000 1.102 244 T CB -0.545 68.326 68.868 0.004 0.000 0.855 244 T HN 1.428 nan 8.240 nan 0.000 0.536 245 Y N 0.448 120.652 120.300 -0.162 0.000 2.200 245 Y HA 0.159 4.710 4.550 0.002 0.000 0.290 245 Y C 2.128 177.750 175.900 -0.463 0.000 1.137 245 Y CA 0.597 58.544 58.100 -0.255 0.000 1.163 245 Y CB -0.892 37.380 38.460 -0.313 0.000 0.988 245 Y HN 0.225 nan 8.280 nan 0.000 0.518 246 L N 0.620 121.141 121.223 -1.169 0.000 2.291 246 L HA -0.023 4.318 4.340 0.002 0.000 0.214 246 L C 2.398 179.081 176.870 -0.312 0.000 1.120 246 L CA 1.440 55.779 54.840 -0.835 0.000 0.799 246 L CB -0.508 41.018 42.059 -0.888 0.000 0.925 246 L HN 0.218 nan 8.230 nan 0.000 0.446 247 K N -0.343 119.911 120.400 -0.244 0.000 2.057 247 K HA -0.061 4.260 4.320 0.002 0.000 0.206 247 K C 2.007 178.607 176.600 0.001 0.000 1.050 247 K CA 1.482 57.707 56.287 -0.103 0.000 0.935 247 K CB -0.296 32.149 32.500 -0.091 0.000 0.715 247 K HN 0.320 nan 8.250 nan 0.000 0.439 248 A N -0.517 122.328 122.820 0.042 0.000 1.968 248 A HA -0.090 4.231 4.320 0.002 0.000 0.217 248 A C 1.701 179.467 177.584 0.304 0.000 1.169 248 A CA 1.164 53.297 52.037 0.161 0.000 0.638 248 A CB -0.854 18.262 19.000 0.193 0.000 0.812 248 A HN 0.463 nan 8.150 nan 0.000 0.446 249 W N 0.366 121.689 121.300 0.038 0.000 2.388 249 W HA 0.002 4.662 4.660 0.001 0.000 0.294 249 W C 2.119 178.680 176.519 0.070 0.000 1.212 249 W CA 0.837 58.218 57.345 0.059 0.000 1.271 249 W CB -0.865 28.637 29.460 0.070 0.000 1.126 249 W HN 0.483 nan 8.180 nan 0.000 0.535 250 E N 0.131 120.499 120.200 0.281 0.000 2.153 250 E HA -0.211 4.140 4.350 0.002 0.000 0.194 250 E C 2.053 178.757 176.600 0.173 0.000 0.988 250 E CA 1.212 57.732 56.400 0.199 0.000 0.811 250 E CB -0.174 29.543 29.700 0.028 0.000 0.746 250 E HN 0.205 nan 8.360 nan 0.000 0.466 251 K N 0.836 121.318 120.400 0.137 0.000 2.057 251 K HA -0.135 4.186 4.320 0.002 0.000 0.206 251 K C 2.039 178.717 176.600 0.130 0.000 1.050 251 K CA 0.948 57.305 56.287 0.117 0.000 0.935 251 K CB 0.014 32.570 32.500 0.092 0.000 0.715 251 K HN 0.074 nan 8.250 nan 0.000 0.439 252 I N 1.005 121.651 120.570 0.126 0.000 2.142 252 I HA -0.264 3.908 4.170 0.002 0.000 0.240 252 I C 2.517 178.662 176.117 0.046 0.000 1.078 252 I CA 1.172 62.515 61.300 0.072 0.000 1.343 252 I CB -0.563 37.453 38.000 0.027 0.000 1.046 252 I HN 0.246 nan 8.210 nan 0.000 0.405 253 A N -0.032 122.834 122.820 0.078 0.000 1.940 253 A HA -0.368 3.954 4.320 0.002 0.000 0.221 253 A C 2.536 180.122 177.584 0.002 0.000 1.190 253 A CA 2.438 54.472 52.037 -0.006 0.000 0.647 253 A CB -1.503 17.657 19.000 0.266 0.000 0.821 253 A HN 0.669 nan 8.150 nan 0.000 0.457 254 C N -1.122 118.370 119.300 0.320 0.000 2.467 254 C HA 0.071 4.532 4.460 0.002 0.000 0.279 254 C C 3.015 178.170 174.990 0.275 0.000 1.347 254 C CA 1.304 60.605 59.018 0.471 0.000 1.748 254 C CB -1.298 26.673 27.740 0.385 0.000 1.977 254 C HN 0.548 nan 8.230 nan 0.000 0.501 255 S N 0.302 116.096 115.700 0.156 0.000 2.428 255 S HA -0.077 4.394 4.470 0.002 0.000 0.230 255 S C 1.759 176.422 174.600 0.105 0.000 1.014 255 S CA 1.417 59.687 58.200 0.117 0.000 0.957 255 S CB -0.131 63.120 63.200 0.086 0.000 0.784 255 S HN 0.585 nan 8.310 nan 0.000 0.499 256 V N 1.313 121.241 119.914 0.023 0.000 2.239 256 V HA -0.117 4.004 4.120 0.002 0.000 0.242 256 V C 1.923 178.088 176.094 0.117 0.000 1.038 256 V CA 1.608 63.916 62.300 0.013 0.000 1.002 256 V CB -0.847 30.819 31.823 -0.261 0.000 0.641 256 V HN 0.354 nan 8.190 nan 0.000 0.449 257 F N 1.052 121.051 119.950 0.081 0.000 2.063 257 F HA -0.273 4.255 4.527 0.002 0.000 0.298 257 F C 2.402 178.264 175.800 0.102 0.000 1.105 257 F CA 1.935 59.968 58.000 0.056 0.000 1.215 257 F CB -1.094 37.911 39.000 0.009 0.000 0.972 257 F HN 0.254 nan 8.300 nan 0.000 0.483 258 D N -0.086 120.505 120.400 0.317 0.000 2.092 258 D HA -0.169 4.472 4.640 0.002 0.000 0.193 258 D C 2.400 178.787 176.300 0.146 0.000 0.994 258 D CA 1.659 55.775 54.000 0.192 0.000 0.828 258 D CB -0.832 40.060 40.800 0.153 0.000 0.963 258 D HN 0.257 nan 8.370 nan 0.000 0.450 259 A N 0.133 123.039 122.820 0.144 0.000 1.948 259 A HA -0.188 4.133 4.320 0.002 0.000 0.220 259 A C 2.017 179.579 177.584 -0.036 0.000 1.177 259 A CA 1.292 53.358 52.037 0.049 0.000 0.636 259 A CB -0.767 18.265 19.000 0.054 0.000 0.815 259 A HN 0.149 nan 8.150 nan 0.000 0.449 260 F N -1.731 118.235 119.950 0.026 0.000 2.317 260 F HA 0.355 4.883 4.527 0.002 0.000 0.290 260 F C 1.931 177.749 175.800 0.030 0.000 1.075 260 F CA 1.033 59.042 58.000 0.016 0.000 1.380 260 F CB 0.065 39.063 39.000 -0.004 0.000 1.093 260 F HN 0.376 nan 8.300 nan 0.000 0.524 261 G N -0.219 108.709 108.800 0.214 0.000 2.157 261 G HA2 -0.165 3.797 3.960 0.002 0.000 0.114 261 G HA3 -0.165 3.797 3.960 0.002 0.000 0.114 261 G C 0.164 175.128 174.900 0.108 0.000 1.041 261 G CA -0.679 44.493 45.100 0.122 0.000 0.714 261 G HN -0.020 nan 8.290 nan 0.000 0.492 262 M N 2.440 122.127 119.600 0.146 0.000 2.612 262 M HA 0.138 4.619 4.480 0.002 0.000 0.336 262 M C -1.657 174.649 176.300 0.010 0.000 1.699 262 M CA -0.614 54.727 55.300 0.068 0.000 1.284 262 M CB -0.007 32.639 32.600 0.077 0.000 1.957 262 M HN 0.132 nan 8.290 nan 0.000 0.456 263 P HA -0.081 nan 4.420 nan 0.000 0.265 263 P C 0.487 177.762 177.300 -0.040 0.000 1.187 263 P CA 0.136 63.229 63.100 -0.010 0.000 0.766 263 P CB 0.575 32.269 31.700 -0.011 0.000 0.820 264 E N 1.820 122.007 120.200 -0.023 0.000 2.171 264 E HA -0.249 4.102 4.350 0.002 0.000 0.197 264 E C 1.327 177.892 176.600 -0.058 0.000 0.997 264 E CA 1.442 57.822 56.400 -0.034 0.000 0.810 264 E CB 0.050 29.749 29.700 -0.002 0.000 0.738 264 E HN 0.392 nan 8.360 nan 0.000 0.467 265 E N 0.796 120.971 120.200 -0.043 0.000 2.268 265 E HA -0.118 4.233 4.350 0.002 0.000 0.195 265 E C 0.822 177.388 176.600 -0.057 0.000 0.995 265 E CA 0.738 57.114 56.400 -0.040 0.000 0.836 265 E CB 0.007 29.694 29.700 -0.022 0.000 0.763 265 E HN 0.267 nan 8.360 nan 0.000 0.491 266 E N -0.636 119.513 120.200 -0.084 0.000 2.419 266 E HA 0.130 4.481 4.350 0.002 0.000 0.190 266 E C 0.876 177.386 176.600 -0.150 0.000 1.040 266 E CA -0.125 56.220 56.400 -0.090 0.000 0.900 266 E CB 0.320 29.970 29.700 -0.083 0.000 1.054 266 E HN 0.077 nan 8.360 nan 0.000 0.462 267 R N -0.207 120.179 120.500 -0.191 0.000 2.397 267 R HA 0.123 4.464 4.340 0.002 0.000 0.241 267 R C 1.829 178.017 176.300 -0.186 0.000 0.914 267 R CA -0.121 55.789 56.100 -0.317 0.000 1.071 267 R CB 0.239 30.294 30.300 -0.408 0.000 1.116 267 R HN -0.068 nan 8.270 nan 0.000 0.524 268 R N 0.790 121.225 120.500 -0.109 0.000 2.133 268 R HA -0.197 4.144 4.340 0.002 0.000 0.247 268 R C 0.600 176.722 176.300 -0.296 0.000 1.151 268 R CA 1.930 57.932 56.100 -0.163 0.000 0.971 268 R CB -0.191 30.023 30.300 -0.143 0.000 0.866 268 R HN 0.342 nan 8.270 nan 0.000 0.447 269 H N -1.649 117.411 119.070 -0.018 0.000 2.755 269 H HA 0.428 4.985 4.556 0.002 0.000 0.273 269 H C 1.333 176.671 175.328 0.016 0.000 1.055 269 H CA 0.339 56.404 56.048 0.029 0.000 1.191 269 H CB 0.740 30.524 29.762 0.038 0.000 1.536 269 H HN 0.331 nan 8.280 nan 0.000 0.529 270 A N 0.358 123.149 122.820 -0.050 0.000 1.948 270 A HA -0.252 4.069 4.320 0.002 0.000 0.220 270 A C 1.051 178.659 177.584 0.040 0.000 1.177 270 A CA 1.637 53.603 52.037 -0.118 0.000 0.636 270 A CB -0.696 17.989 19.000 -0.525 0.000 0.815 270 A HN 0.462 nan 8.150 nan 0.000 0.449 271 Y N -0.048 120.366 120.300 0.189 0.000 2.490 271 Y HA 0.057 4.608 4.550 0.002 0.000 0.281 271 Y C 1.654 177.693 175.900 0.232 0.000 1.174 271 Y CA 0.094 58.334 58.100 0.233 0.000 1.295 271 Y CB -0.247 38.311 38.460 0.162 0.000 1.062 271 Y HN 0.296 nan 8.280 nan 0.000 0.522 272 D N -0.433 120.186 120.400 0.364 0.000 2.078 272 D HA -0.244 4.397 4.640 0.002 0.000 0.193 272 D C 1.972 178.493 176.300 0.368 0.000 0.990 272 D CA 1.305 55.505 54.000 0.334 0.000 0.827 272 D CB -0.409 40.608 40.800 0.361 0.000 0.975 272 D HN 0.408 nan 8.370 nan 0.000 0.451 273 W N 0.822 122.263 121.300 0.235 0.000 2.379 273 W HA -0.158 4.503 4.660 0.002 0.000 0.307 273 W C 1.965 178.645 176.519 0.269 0.000 1.200 273 W CA 0.374 57.870 57.345 0.252 0.000 1.297 273 W CB -0.450 29.145 29.460 0.225 0.000 1.140 273 W HN 0.018 nan 8.180 nan 0.000 0.507 274 L N 2.238 123.741 121.223 0.467 0.000 2.021 274 L HA -0.267 4.074 4.340 0.002 0.000 0.215 274 L C 2.319 179.306 176.870 0.195 0.000 1.074 274 L CA 2.388 57.424 54.840 0.326 0.000 0.760 274 L CB -1.348 40.947 42.059 0.393 0.000 0.889 274 L HN -0.164 nan 8.230 nan 0.000 0.433 275 K N -0.474 120.033 120.400 0.179 0.000 2.097 275 K HA -0.097 4.224 4.320 0.002 0.000 0.206 275 K C 2.247 178.840 176.600 -0.012 0.000 1.049 275 K CA 1.386 57.712 56.287 0.065 0.000 0.933 275 K CB -0.399 32.148 32.500 0.079 0.000 0.717 275 K HN 0.619 nan 8.250 nan 0.000 0.442 276 S N -0.594 115.100 115.700 -0.010 0.000 2.515 276 S HA 0.012 4.483 4.470 0.002 0.000 0.231 276 S C 1.775 176.189 174.600 -0.310 0.000 0.987 276 S CA 0.652 58.762 58.200 -0.150 0.000 0.936 276 S CB -0.071 63.026 63.200 -0.171 0.000 0.766 276 S HN 0.253 nan 8.310 nan 0.000 0.528 277 A N 0.544 123.282 122.820 -0.137 0.000 2.235 277 A HA 0.660 4.981 4.320 0.002 0.000 0.208 277 A C 2.109 179.599 177.584 -0.158 0.000 1.172 277 A CA 0.681 52.650 52.037 -0.114 0.000 0.786 277 A CB -0.820 18.287 19.000 0.180 0.000 0.804 277 A HN 0.768 nan 8.150 nan 0.000 0.479 278 A N -0.292 122.416 122.820 -0.186 0.000 2.021 278 A HA 0.381 4.702 4.320 0.002 0.000 0.216 278 A C 0.924 178.417 177.584 -0.150 0.000 1.163 278 A CA 0.479 52.414 52.037 -0.170 0.000 0.676 278 A CB -0.669 18.219 19.000 -0.186 0.000 0.818 278 A HN 0.939 nan 8.150 nan 0.000 0.453 279 L N -1.129 119.969 121.223 -0.208 0.000 3.460 279 L HA -0.110 4.231 4.340 0.002 0.000 0.626 279 L C -0.137 176.661 176.870 -0.120 0.000 1.036 279 L CA 0.524 55.250 54.840 -0.190 0.000 1.167 279 L CB -2.549 39.397 42.059 -0.189 0.000 1.331 279 L HN 0.674 nan 8.230 nan 0.000 0.754 280 D N 0.000 120.336 120.400 -0.107 0.000 6.856 280 D HA 0.000 4.641 4.640 0.002 0.000 0.175 280 D CA 0.000 nan 54.000 nan 0.000 0.868 280 D CB 0.000 nan 40.800 nan 0.000 0.688 280 D HN 0.000 nan 8.370 nan 0.000 0.683