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 1et9_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSYNTTNRHN LESLYKHDSN LIEADSIKNS PDIVTSHMLK YSVXXKNLSV DATA SEQUENCE FFEKDWISQE FKDKEVDIYA LSAQEXXXXX XXRYEAFGGI TLTNSEKKEI DATA SEQUENCE KVPVNVWDKS KQQPPMFITV NKPKVTAQEV DIKVRKLLIK KYDIYNNREQ DATA SEQUENCE KYSKGTVTLD LNSGKDIVFD LYYFGNGDFN SMLKIYSNNE RIDSTQFHVD DATA SEQUENCE VSIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.608 175.510 0.163 0.000 1.280 1 N CA 0.000 53.126 53.050 0.126 0.000 0.885 1 N CB 0.000 38.580 38.487 0.155 0.000 1.341 2 S N -2.071 113.680 115.700 0.086 0.000 2.671 2 S HA 0.178 3.911 4.470 -1.228 0.000 0.220 2 S C -0.109 174.483 174.600 -0.014 0.000 0.951 2 S CA -0.162 58.132 58.200 0.157 0.000 0.932 2 S CB -0.926 62.180 63.200 -0.155 0.000 0.777 2 S HN 0.524 nan 8.310 nan 0.000 0.508 3 Y N 1.274 121.633 120.300 0.098 0.000 2.467 3 Y HA 0.351 4.165 4.550 -1.228 0.000 0.250 3 Y C 1.098 177.005 175.900 0.013 0.000 1.155 3 Y CA -0.843 57.294 58.100 0.060 0.000 1.249 3 Y CB 0.188 38.666 38.460 0.029 0.000 1.146 3 Y HN 0.312 nan 8.280 nan 0.000 0.524 4 N N 1.730 120.469 118.700 0.065 0.000 2.423 4 N HA -0.084 3.919 4.740 -1.228 0.000 0.275 4 N C 1.266 176.726 175.510 -0.084 0.000 1.283 4 N CA 0.992 54.005 53.050 -0.062 0.000 0.932 4 N CB 0.998 39.358 38.487 -0.212 0.000 1.185 4 N HN 0.424 nan 8.380 nan 0.000 0.483 5 T N 0.985 115.536 114.554 -0.004 0.000 2.665 5 T HA -0.191 3.422 4.350 -1.228 0.000 0.268 5 T C 1.707 176.412 174.700 0.009 0.000 1.035 5 T CA 1.928 64.043 62.100 0.025 0.000 1.151 5 T CB -0.538 68.344 68.868 0.024 0.000 0.862 5 T HN 0.448 nan 8.240 nan 0.000 0.438 6 T N 2.069 116.601 114.554 -0.037 0.000 2.746 6 T HA -0.055 3.558 4.350 -1.228 0.000 0.267 6 T C 2.009 176.683 174.700 -0.042 0.000 1.039 6 T CA 1.591 63.688 62.100 -0.005 0.000 1.142 6 T CB -0.617 68.232 68.868 -0.030 0.000 0.866 6 T HN 0.632 nan 8.240 nan 0.000 0.444 7 N N 0.425 118.969 118.700 -0.259 0.000 2.244 7 N HA -0.035 3.968 4.740 -1.228 0.000 0.183 7 N C 2.148 177.448 175.510 -0.350 0.000 1.016 7 N CA 0.651 53.401 53.050 -0.500 0.000 0.866 7 N CB -0.010 37.680 38.487 -1.328 0.000 0.980 7 N HN 0.308 nan 8.380 nan 0.000 0.430 8 R N -0.266 120.098 120.500 -0.225 0.000 2.090 8 R HA -0.095 3.508 4.340 -1.228 0.000 0.228 8 R C 1.963 178.289 176.300 0.043 0.000 1.110 8 R CA 0.938 57.069 56.100 0.052 0.000 0.973 8 R CB -0.239 30.183 30.300 0.204 0.000 0.869 8 R HN 0.364 nan 8.270 nan 0.000 0.440 9 H N 0.782 119.855 119.070 0.004 0.000 2.428 9 H HA 0.045 3.864 4.556 -1.227 0.000 0.296 9 H C 1.582 176.956 175.328 0.077 0.000 1.062 9 H CA 1.404 57.483 56.048 0.052 0.000 1.350 9 H CB 0.154 29.949 29.762 0.054 0.000 1.403 9 H HN 0.073 nan 8.280 nan 0.000 0.533 10 N N 0.047 118.769 118.700 0.037 0.000 2.173 10 N HA -0.105 3.899 4.740 -1.228 0.000 0.184 10 N C 1.949 177.488 175.510 0.049 0.000 1.025 10 N CA 0.891 54.020 53.050 0.131 0.000 0.852 10 N CB -0.535 38.106 38.487 0.258 0.000 0.998 10 N HN 0.288 nan 8.380 nan 0.000 0.427 11 L N 2.146 123.350 121.223 -0.032 0.000 2.043 11 L HA -0.162 3.441 4.340 -1.228 0.000 0.212 11 L C 2.190 178.923 176.870 -0.228 0.000 1.075 11 L CA 1.798 56.542 54.840 -0.161 0.000 0.752 11 L CB -0.658 41.226 42.059 -0.292 0.000 0.891 11 L HN 0.266 nan 8.230 nan 0.000 0.432 12 E N -1.212 118.802 120.200 -0.310 0.000 2.031 12 E HA -0.205 3.408 4.350 -1.228 0.000 0.193 12 E C 2.120 178.691 176.600 -0.049 0.000 0.994 12 E CA 1.418 57.763 56.400 -0.090 0.000 0.800 12 E CB -0.073 29.643 29.700 0.027 0.000 0.752 12 E HN 0.565 nan 8.360 nan 0.000 0.447 13 S N 0.975 116.619 115.700 -0.093 0.000 2.365 13 S HA -0.215 3.518 4.470 -1.228 0.000 0.225 13 S C 1.883 176.518 174.600 0.058 0.000 1.039 13 S CA 1.277 59.495 58.200 0.031 0.000 1.033 13 S CB -0.451 62.823 63.200 0.123 0.000 0.887 13 S HN 0.289 nan 8.310 nan 0.000 0.447 14 L N 0.535 121.684 121.223 -0.124 0.000 1.989 14 L HA -0.126 3.477 4.340 -1.228 0.000 0.211 14 L C 1.864 178.556 176.870 -0.296 0.000 1.071 14 L CA 1.922 56.490 54.840 -0.454 0.000 0.749 14 L CB -0.775 40.685 42.059 -0.997 0.000 0.890 14 L HN 0.316 nan 8.230 nan 0.000 0.431 15 Y N -0.822 119.372 120.300 -0.177 0.000 2.519 15 Y HA -0.022 3.794 4.550 -1.223 0.000 0.287 15 Y C 2.521 178.369 175.900 -0.087 0.000 1.128 15 Y CA 1.117 59.157 58.100 -0.100 0.000 1.282 15 Y CB -0.191 38.246 38.460 -0.039 0.000 1.027 15 Y HN 0.239 nan 8.280 nan 0.000 0.551 16 K N -0.603 119.793 120.400 -0.007 0.000 2.067 16 K HA -0.046 3.537 4.320 -1.228 0.000 0.203 16 K C -0.078 176.397 176.600 -0.208 0.000 1.048 16 K CA 0.523 56.721 56.287 -0.148 0.000 0.954 16 K CB 0.013 32.329 32.500 -0.305 0.000 0.737 16 K HN 0.158 nan 8.250 nan 0.000 0.444 17 H N 2.018 121.102 119.070 0.022 0.000 2.742 17 H HA 0.020 3.839 4.556 -1.230 0.000 0.302 17 H C 0.064 175.378 175.328 -0.023 0.000 1.069 17 H CA -0.072 55.982 56.048 0.009 0.000 1.446 17 H CB 1.478 31.253 29.762 0.023 0.000 1.462 17 H HN 0.261 nan 8.280 nan 0.000 0.499 18 D N 1.770 122.221 120.400 0.084 0.000 2.350 18 D HA -0.129 3.774 4.640 -1.228 0.000 0.216 18 D C 1.751 178.037 176.300 -0.023 0.000 0.968 18 D CA 0.799 54.799 54.000 -0.000 0.000 0.894 18 D CB 0.135 40.931 40.800 -0.006 0.000 0.909 18 D HN 0.538 nan 8.370 nan 0.000 0.520 19 S N 0.504 116.217 115.700 0.022 0.000 2.442 19 S HA -0.102 3.631 4.470 -1.228 0.000 0.236 19 S C 1.545 176.121 174.600 -0.041 0.000 1.007 19 S CA 0.605 58.793 58.200 -0.019 0.000 0.965 19 S CB -0.066 63.131 63.200 -0.006 0.000 0.773 19 S HN 0.140 nan 8.310 nan 0.000 0.504 20 N N 0.824 119.520 118.700 -0.006 0.000 2.422 20 N HA 0.220 4.223 4.740 -1.228 0.000 0.181 20 N C -0.033 175.404 175.510 -0.122 0.000 1.080 20 N CA 0.089 53.128 53.050 -0.018 0.000 0.893 20 N CB -0.077 38.425 38.487 0.024 0.000 0.973 20 N HN 0.399 nan 8.380 nan 0.000 0.456 21 L N 1.365 122.489 121.223 -0.165 0.000 2.312 21 L HA 0.440 4.043 4.340 -1.228 0.000 0.281 21 L C -0.559 176.141 176.870 -0.284 0.000 1.070 21 L CA -0.213 54.467 54.840 -0.267 0.000 0.805 21 L CB 0.903 42.778 42.059 -0.306 0.000 1.174 21 L HN -0.099 nan 8.230 nan 0.000 0.434 22 I N 4.914 125.286 120.570 -0.330 0.000 2.355 22 I HA 0.354 3.787 4.170 -1.228 0.000 0.288 22 I C -0.530 175.382 176.117 -0.342 0.000 0.999 22 I CA -0.335 60.791 61.300 -0.290 0.000 1.163 22 I CB 1.434 39.289 38.000 -0.243 0.000 1.316 22 I HN 0.654 nan 8.210 nan 0.000 0.454 23 E N 6.636 126.673 120.200 -0.272 0.000 2.325 23 E HA 0.681 4.294 4.350 -1.228 0.000 0.248 23 E C -1.524 175.015 176.600 -0.101 0.000 0.912 23 E CA -0.519 55.758 56.400 -0.205 0.000 0.782 23 E CB 1.414 30.992 29.700 -0.203 0.000 1.264 23 E HN 0.704 nan 8.360 nan 0.000 0.417 24 A N 4.249 127.016 122.820 -0.089 0.000 2.374 24 A HA 0.607 4.190 4.320 -1.228 0.000 0.317 24 A C -1.056 176.508 177.584 -0.034 0.000 1.094 24 A CA -0.817 51.184 52.037 -0.061 0.000 0.765 24 A CB 1.418 20.370 19.000 -0.079 0.000 1.268 24 A HN 0.628 nan 8.150 nan 0.000 0.438 25 D N 0.575 120.968 120.400 -0.010 0.000 2.481 25 D HA 0.418 4.321 4.640 -1.228 0.000 0.244 25 D C 0.166 176.476 176.300 0.015 0.000 1.057 25 D CA 0.330 54.333 54.000 0.005 0.000 0.848 25 D CB 1.797 42.605 40.800 0.013 0.000 1.388 25 D HN 0.699 nan 8.370 nan 0.000 0.475 26 S N 1.264 116.978 115.700 0.025 0.000 3.614 26 S HA -0.222 3.511 4.470 -1.228 0.000 0.360 26 S C 0.049 174.680 174.600 0.052 0.000 1.023 26 S CA 0.079 58.303 58.200 0.040 0.000 1.114 26 S CB -1.377 61.843 63.200 0.033 0.000 0.907 26 S HN 0.496 nan 8.310 nan 0.000 0.470 27 I N 0.815 121.424 120.570 0.064 0.000 2.498 27 I HA 0.572 4.005 4.170 -1.228 0.000 0.301 27 I C -0.040 176.185 176.117 0.179 0.000 0.984 27 I CA -0.845 60.519 61.300 0.106 0.000 1.204 27 I CB 1.152 39.212 38.000 0.100 0.000 1.362 27 I HN 0.334 nan 8.210 nan 0.000 0.471 28 K N 6.199 126.693 120.400 0.157 0.000 2.203 28 K HA 0.338 3.921 4.320 -1.228 0.000 0.251 28 K C -0.585 176.028 176.600 0.022 0.000 0.944 28 K CA -0.832 55.527 56.287 0.120 0.000 0.829 28 K CB 1.033 33.565 32.500 0.053 0.000 1.125 28 K HN 0.765 nan 8.250 nan 0.000 0.430 29 N N 0.894 119.480 118.700 -0.189 0.000 2.424 29 N HA 0.028 4.031 4.740 -1.228 0.000 0.257 29 N C -0.843 174.493 175.510 -0.291 0.000 1.250 29 N CA -0.309 52.386 53.050 -0.591 0.000 0.946 29 N CB 0.847 38.867 38.487 -0.778 0.000 1.175 29 N HN 0.306 nan 8.380 nan 0.000 0.477 30 S N 0.767 116.292 115.700 -0.291 0.000 2.548 30 S HA 0.186 3.919 4.470 -1.228 0.000 0.277 30 S C -1.831 172.693 174.600 -0.127 0.000 1.315 30 S CA -0.916 57.193 58.200 -0.151 0.000 1.050 30 S CB 0.830 63.959 63.200 -0.118 0.000 0.918 30 S HN 0.552 nan 8.310 nan 0.000 0.497 31 P HA 0.172 nan 4.420 nan 0.000 0.228 31 P C -0.779 176.491 177.300 -0.050 0.000 1.748 31 P CA -0.134 62.931 63.100 -0.060 0.000 0.909 31 P CB -0.189 31.487 31.700 -0.041 0.000 1.882 32 D N 0.557 120.920 120.400 -0.062 0.000 2.506 32 D HA 0.284 4.187 4.640 -1.228 0.000 0.272 32 D C 0.810 177.088 176.300 -0.038 0.000 1.214 32 D CA -0.599 53.373 54.000 -0.046 0.000 1.067 32 D CB 1.305 42.074 40.800 -0.052 0.000 1.117 32 D HN 0.128 nan 8.370 nan 0.000 0.578 33 I N 1.300 121.854 120.570 -0.026 0.000 2.297 33 I HA 0.148 3.581 4.170 -1.228 0.000 0.291 33 I C 0.212 176.319 176.117 -0.017 0.000 1.033 33 I CA -0.526 60.764 61.300 -0.016 0.000 1.253 33 I CB 0.808 38.803 38.000 -0.007 0.000 1.396 33 I HN 0.075 nan 8.210 nan 0.000 0.476 34 V N 2.042 121.947 119.914 -0.016 0.000 3.155 34 V HA 0.683 4.066 4.120 -1.228 0.000 0.313 34 V C 0.336 176.439 176.094 0.015 0.000 1.162 34 V CA -0.663 61.628 62.300 -0.015 0.000 1.048 34 V CB 1.477 33.275 31.823 -0.041 0.000 1.092 34 V HN 0.718 nan 8.190 nan 0.000 0.447 35 T N -0.749 113.826 114.554 0.034 0.000 2.753 35 T HA 0.259 3.872 4.350 -1.228 0.000 0.309 35 T C 1.199 175.964 174.700 0.108 0.000 1.043 35 T CA 0.389 62.535 62.100 0.077 0.000 0.964 35 T CB 0.668 69.601 68.868 0.108 0.000 1.206 35 T HN 1.594 nan 8.240 nan 0.000 0.528 36 S N -1.239 114.565 115.700 0.173 0.000 2.558 36 S HA 0.060 3.793 4.470 -1.228 0.000 0.217 36 S C 0.675 175.451 174.600 0.294 0.000 0.975 36 S CA 0.043 58.371 58.200 0.213 0.000 0.912 36 S CB -0.550 62.796 63.200 0.244 0.000 0.776 36 S HN 0.815 nan 8.310 nan 0.000 0.526 37 H N 1.517 120.652 119.070 0.109 0.000 2.475 37 H HA 0.584 4.390 4.556 -1.250 0.000 0.276 37 H C 0.074 175.521 175.328 0.198 0.000 1.126 37 H CA -0.277 55.878 56.048 0.178 0.000 1.023 37 H CB 0.120 30.009 29.762 0.211 0.000 1.669 37 H HN 0.670 nan 8.280 nan 0.000 0.573 38 M N -1.374 118.340 119.600 0.190 0.000 3.084 38 M HA 0.510 4.253 4.480 -1.228 0.000 0.273 38 M C -2.187 174.144 176.300 0.053 0.000 1.242 38 M CA -0.944 54.362 55.300 0.010 0.000 0.819 38 M CB 2.417 34.761 32.600 -0.426 0.000 1.625 38 M HN -0.079 nan 8.290 nan 0.000 0.493 39 L N 0.494 121.710 121.223 -0.012 0.000 2.518 39 L HA 0.642 4.245 4.340 -1.228 0.000 0.257 39 L C -1.348 175.469 176.870 -0.087 0.000 0.980 39 L CA -0.878 53.962 54.840 0.001 0.000 0.837 39 L CB 2.932 45.111 42.059 0.199 0.000 1.410 39 L HN 0.745 nan 8.230 nan 0.000 0.410 40 K N 1.292 121.574 120.400 -0.197 0.000 2.270 40 K HA 0.663 4.246 4.320 -1.228 0.000 0.255 40 K C -1.809 174.614 176.600 -0.296 0.000 0.936 40 K CA -0.694 55.507 56.287 -0.144 0.000 0.809 40 K CB 2.284 34.715 32.500 -0.114 0.000 1.131 40 K HN 0.256 nan 8.250 nan 0.000 0.427 41 Y N -0.375 119.897 120.300 -0.048 0.000 2.562 41 Y HA 0.284 4.074 4.550 -1.267 0.000 0.343 41 Y C 0.078 175.965 175.900 -0.023 0.000 1.025 41 Y CA -0.902 57.178 58.100 -0.033 0.000 1.082 41 Y CB 2.473 40.907 38.460 -0.044 0.000 1.264 41 Y HN 0.405 nan 8.280 nan 0.000 0.478 42 S N 1.606 117.388 115.700 0.137 0.000 2.328 42 S HA 0.505 4.238 4.470 -1.228 0.000 0.204 42 S C -0.484 174.157 174.600 0.069 0.000 1.475 42 S CA -0.560 57.685 58.200 0.075 0.000 1.148 42 S CB -0.187 63.036 63.200 0.038 0.000 1.077 42 S HN 0.348 nan 8.310 nan 0.000 0.479 47 N N 1.986 120.765 118.700 0.131 0.000 2.497 47 N HA 0.273 4.276 4.740 -1.228 0.000 0.271 47 N C -1.298 174.296 175.510 0.141 0.000 1.142 47 N CA -0.586 52.527 53.050 0.106 0.000 0.965 47 N CB 0.575 39.107 38.487 0.074 0.000 1.077 47 N HN 0.478 nan 8.380 nan 0.000 0.462 48 L N 2.799 124.091 121.223 0.114 0.000 2.356 48 L HA 0.416 4.019 4.340 -1.228 0.000 0.277 48 L C -1.001 175.902 176.870 0.056 0.000 0.996 48 L CA -0.323 54.582 54.840 0.107 0.000 0.822 48 L CB 1.929 44.036 42.059 0.081 0.000 1.256 48 L HN 0.368 nan 8.230 nan 0.000 0.413 49 S N 4.105 119.805 115.700 -0.001 0.000 2.474 49 S HA 0.470 4.203 4.470 -1.228 0.000 0.320 49 S C -0.548 173.844 174.600 -0.347 0.000 1.067 49 S CA -0.508 57.568 58.200 -0.206 0.000 1.127 49 S CB 0.841 63.959 63.200 -0.136 0.000 0.971 49 S HN 0.394 nan 8.310 nan 0.000 0.472 50 V N 5.355 125.049 119.914 -0.368 0.000 2.353 50 V HA 0.352 3.735 4.120 -1.228 0.000 0.264 50 V C -0.452 175.190 176.094 -0.753 0.000 1.049 50 V CA -0.406 61.615 62.300 -0.465 0.000 0.896 50 V CB -0.649 30.982 31.823 -0.321 0.000 1.025 50 V HN 0.644 nan 8.190 nan 0.000 0.475 51 F N 4.806 124.358 119.950 -0.664 0.000 2.385 51 F HA 0.692 5.208 4.527 -0.017 0.000 0.336 51 F C 0.048 175.508 175.800 -0.567 0.000 1.100 51 F CA -0.442 57.269 58.000 -0.483 0.000 1.116 51 F CB 0.958 39.695 39.000 -0.438 0.000 1.166 51 F HN 0.277 nan 8.300 nan 0.000 0.511 52 F N 0.250 120.292 119.950 0.153 0.000 2.579 52 F HA 0.315 4.100 4.527 -1.236 0.000 0.324 52 F C 1.269 177.123 175.800 0.090 0.000 1.058 52 F CA -0.919 57.123 58.000 0.071 0.000 0.944 52 F CB 1.442 40.397 39.000 -0.075 0.000 1.245 52 F HN 0.560 nan 8.300 nan 0.000 0.477 53 E N 0.661 121.002 120.200 0.235 0.000 2.028 53 E HA -0.060 3.553 4.350 -1.228 0.000 0.190 53 E C 0.149 176.785 176.600 0.060 0.000 0.984 53 E CA 1.064 57.572 56.400 0.179 0.000 0.800 53 E CB 0.299 30.084 29.700 0.142 0.000 0.758 53 E HN 0.240 nan 8.360 nan 0.000 0.448 54 K N 1.250 121.559 120.400 -0.151 0.000 2.123 54 K HA 0.036 3.619 4.320 -1.228 0.000 0.248 54 K C 0.470 176.707 176.600 -0.605 0.000 0.969 54 K CA 0.096 56.218 56.287 -0.274 0.000 0.882 54 K CB 1.296 33.685 32.500 -0.184 0.000 1.080 54 K HN 0.229 nan 8.250 nan 0.000 0.441 55 D N 1.147 121.268 120.400 -0.464 0.000 2.264 55 D HA -0.149 3.754 4.640 -1.228 0.000 0.208 55 D C 1.198 177.406 176.300 -0.153 0.000 0.966 55 D CA 0.908 54.710 54.000 -0.330 0.000 0.864 55 D CB 0.010 40.844 40.800 0.057 0.000 0.933 55 D HN 0.728 nan 8.370 nan 0.000 0.499 56 W N 1.482 122.706 121.300 -0.126 0.000 2.905 56 W HA 0.207 4.142 4.660 -1.208 0.000 0.251 56 W C 1.546 177.957 176.519 -0.179 0.000 1.305 56 W CA -0.358 56.914 57.345 -0.121 0.000 1.465 56 W CB -0.626 28.783 29.460 -0.085 0.000 1.122 56 W HN -0.128 nan 8.180 nan 0.000 0.659 57 I N 2.486 122.461 120.570 -0.991 0.000 2.394 57 I HA -0.280 3.153 4.170 -1.228 0.000 0.251 57 I C 2.818 178.497 176.117 -0.729 0.000 1.136 57 I CA 1.997 62.696 61.300 -1.003 0.000 1.425 57 I CB -0.591 36.837 38.000 -0.953 0.000 1.079 57 I HN -0.034 nan 8.210 nan 0.000 0.425 58 S N 0.562 115.869 115.700 -0.655 0.000 2.387 58 S HA -0.177 3.556 4.470 -1.228 0.000 0.226 58 S C 1.883 176.361 174.600 -0.204 0.000 1.026 58 S CA 0.562 58.494 58.200 -0.447 0.000 0.972 58 S CB -0.523 62.532 63.200 -0.242 0.000 0.814 58 S HN 0.480 nan 8.310 nan 0.000 0.477 59 Q N 0.918 120.617 119.800 -0.168 0.000 2.297 59 Q HA -0.127 3.476 4.340 -1.228 0.000 0.208 59 Q C 2.167 178.075 176.000 -0.153 0.000 0.981 59 Q CA 1.439 57.184 55.803 -0.096 0.000 0.876 59 Q CB -0.219 28.501 28.738 -0.029 0.000 0.921 59 Q HN 0.775 nan 8.270 nan 0.000 0.446 60 E N 0.027 120.037 120.200 -0.316 0.000 2.107 60 E HA -0.128 3.485 4.350 -1.228 0.000 0.191 60 E C 0.968 177.229 176.600 -0.564 0.000 0.982 60 E CA 0.734 56.828 56.400 -0.510 0.000 0.809 60 E CB 0.158 29.358 29.700 -0.832 0.000 0.756 60 E HN 0.380 nan 8.360 nan 0.000 0.459 61 F N 0.752 120.654 119.950 -0.079 0.000 2.746 61 F HA 0.239 4.027 4.527 -1.231 0.000 0.297 61 F C 0.657 176.455 175.800 -0.003 0.000 1.113 61 F CA -0.301 57.688 58.000 -0.018 0.000 1.367 61 F CB 0.231 39.242 39.000 0.018 0.000 1.111 61 F HN -0.374 nan 8.300 nan 0.000 0.590 62 K N 2.567 123.017 120.400 0.083 0.000 2.405 62 K HA -0.134 3.449 4.320 -1.228 0.000 0.273 62 K C -0.059 176.559 176.600 0.030 0.000 1.116 62 K CA 0.924 57.234 56.287 0.039 0.000 1.155 62 K CB -0.155 32.343 32.500 -0.004 0.000 0.858 62 K HN 0.244 nan 8.250 nan 0.000 0.477 63 D N 1.101 121.515 120.400 0.023 0.000 3.028 63 D HA -0.171 3.732 4.640 -1.228 0.000 0.207 63 D C -0.502 175.824 176.300 0.043 0.000 1.100 63 D CA 1.346 55.355 54.000 0.015 0.000 0.995 63 D CB -0.507 40.294 40.800 0.001 0.000 1.108 63 D HN 0.534 nan 8.370 nan 0.000 0.421 64 K N 0.645 121.095 120.400 0.085 0.000 2.118 64 K HA 0.405 3.988 4.320 -1.228 0.000 0.254 64 K C 0.353 177.034 176.600 0.134 0.000 0.961 64 K CA -0.577 55.770 56.287 0.099 0.000 0.876 64 K CB 1.516 34.082 32.500 0.109 0.000 1.077 64 K HN -0.019 nan 8.250 nan 0.000 0.440 65 E N 1.954 122.221 120.200 0.110 0.000 2.257 65 E HA 0.130 3.743 4.350 -1.228 0.000 0.278 65 E C -0.228 176.450 176.600 0.130 0.000 1.049 65 E CA -0.429 56.038 56.400 0.112 0.000 0.876 65 E CB 0.949 30.694 29.700 0.076 0.000 1.035 65 E HN 0.313 nan 8.360 nan 0.000 0.419 66 V N -0.214 119.780 119.914 0.134 0.000 3.113 66 V HA 0.520 3.903 4.120 -1.228 0.000 0.316 66 V C -0.686 175.417 176.094 0.014 0.000 1.125 66 V CA -1.139 61.215 62.300 0.090 0.000 1.026 66 V CB 2.318 34.177 31.823 0.060 0.000 1.080 66 V HN 0.344 nan 8.190 nan 0.000 0.444 67 D N 1.624 122.012 120.400 -0.020 0.000 2.217 67 D HA 0.667 4.570 4.640 -1.228 0.000 0.243 67 D C -0.489 175.754 176.300 -0.096 0.000 1.054 67 D CA 0.107 54.086 54.000 -0.034 0.000 0.838 67 D CB 1.846 42.646 40.800 -0.000 0.000 1.162 67 D HN 0.635 nan 8.370 nan 0.000 0.472 68 I N 1.854 122.356 120.570 -0.114 0.000 2.441 68 I HA 0.364 3.797 4.170 -1.228 0.000 0.295 68 I C -0.999 175.089 176.117 -0.048 0.000 0.994 68 I CA -0.978 60.221 61.300 -0.167 0.000 1.144 68 I CB 1.528 39.350 38.000 -0.298 0.000 1.314 68 I HN 0.299 nan 8.210 nan 0.000 0.445 69 Y N 5.825 126.015 120.300 -0.182 0.000 2.412 69 Y HA 0.648 4.460 4.550 -1.229 0.000 0.339 69 Y C -0.927 174.860 175.900 -0.189 0.000 1.151 69 Y CA -0.372 57.633 58.100 -0.158 0.000 1.355 69 Y CB 0.889 39.273 38.460 -0.126 0.000 1.120 69 Y HN 0.669 nan 8.280 nan 0.000 0.529 70 A N 4.105 126.765 122.820 -0.267 0.000 2.556 70 A HA 0.782 4.365 4.320 -1.228 0.000 0.294 70 A C -1.899 175.529 177.584 -0.260 0.000 1.091 70 A CA -0.829 51.075 52.037 -0.222 0.000 0.704 70 A CB 1.532 20.437 19.000 -0.158 0.000 1.300 70 A HN 0.552 nan 8.150 nan 0.000 0.406 71 L N 1.466 122.562 121.223 -0.211 0.000 2.399 71 L HA 0.613 4.216 4.340 -1.228 0.000 0.266 71 L C 0.706 177.543 176.870 -0.055 0.000 1.114 71 L CA -0.229 54.492 54.840 -0.198 0.000 0.804 71 L CB 1.678 43.560 42.059 -0.296 0.000 1.146 71 L HN 0.930 nan 8.230 nan 0.000 0.451 72 S N 0.999 116.694 115.700 -0.008 0.000 2.632 72 S HA 0.919 4.652 4.470 -1.228 0.000 0.289 72 S C -0.916 173.859 174.600 0.291 0.000 1.115 72 S CA -0.751 57.532 58.200 0.139 0.000 0.889 72 S CB 2.282 65.539 63.200 0.096 0.000 1.116 72 S HN 0.749 nan 8.310 nan 0.000 0.486 73 A N 0.897 123.943 122.820 0.376 0.000 2.422 73 A HA 0.671 4.254 4.320 -1.228 0.000 0.302 73 A C -0.627 177.090 177.584 0.221 0.000 1.041 73 A CA -0.723 51.542 52.037 0.380 0.000 0.708 73 A CB 1.485 20.709 19.000 0.373 0.000 1.257 73 A HN 0.893 nan 8.150 nan 0.000 0.414 74 Q N 1.898 121.708 119.800 0.017 0.000 2.271 74 Q HA 0.139 3.742 4.340 -1.228 0.000 0.273 74 Q C -0.074 175.795 176.000 -0.218 0.000 1.051 74 Q CA 0.268 55.810 55.803 -0.435 0.000 0.901 74 Q CB 0.448 28.928 28.738 -0.430 0.000 1.174 74 Q HN 0.751 nan 8.270 nan 0.000 0.385 84 Y N 1.925 122.244 120.300 0.033 0.000 2.545 84 Y HA 0.386 4.192 4.550 -1.242 0.000 0.348 84 Y C -0.642 175.290 175.900 0.053 0.000 1.002 84 Y CA -1.000 57.124 58.100 0.041 0.000 1.039 84 Y CB 1.970 40.444 38.460 0.023 0.000 1.271 84 Y HN 0.020 nan 8.280 nan 0.000 0.467 85 E N 1.395 121.728 120.200 0.222 0.000 2.256 85 E HA 0.886 4.499 4.350 -1.228 0.000 0.268 85 E C -1.739 174.919 176.600 0.096 0.000 0.877 85 E CA -1.215 55.282 56.400 0.162 0.000 0.757 85 E CB 2.272 32.089 29.700 0.195 0.000 1.183 85 E HN 0.635 nan 8.360 nan 0.000 0.418 86 A N 2.909 125.699 122.820 -0.050 0.000 2.386 86 A HA 0.755 4.338 4.320 -1.228 0.000 0.308 86 A C -1.539 175.862 177.584 -0.304 0.000 1.128 86 A CA -0.830 51.176 52.037 -0.051 0.000 0.789 86 A CB 0.905 19.854 19.000 -0.085 0.000 1.325 86 A HN 0.516 nan 8.150 nan 0.000 0.437 87 F N 1.218 121.162 119.950 -0.010 0.000 2.445 87 F HA 0.567 4.415 4.527 -1.131 0.000 0.348 87 F C 1.114 176.845 175.800 -0.115 0.000 1.125 87 F CA 0.498 58.476 58.000 -0.036 0.000 0.983 87 F CB 1.374 40.420 39.000 0.075 0.000 1.198 87 F HN 1.296 nan 8.300 nan 0.000 0.436 88 G N 1.981 110.620 108.800 -0.268 0.000 2.566 88 G HA2 0.143 3.366 3.960 -1.228 0.000 0.280 88 G HA3 0.143 3.366 3.960 -1.228 0.000 0.280 88 G C 0.953 175.757 174.900 -0.159 0.000 1.225 88 G CA 0.189 45.175 45.100 -0.189 0.000 0.966 88 G HN 1.920 nan 8.290 nan 0.000 0.560 89 G N -1.555 107.201 108.800 -0.074 0.000 2.148 89 G HA2 -0.113 3.110 3.960 -1.228 0.000 0.254 89 G HA3 -0.113 3.110 3.960 -1.228 0.000 0.254 89 G C 0.296 175.116 174.900 -0.134 0.000 0.981 89 G CA 0.951 45.992 45.100 -0.098 0.000 0.670 89 G HN 1.516 nan 8.290 nan 0.000 0.528 90 I N 1.501 121.962 120.570 -0.181 0.000 2.404 90 I HA 0.609 4.042 4.170 -1.228 0.000 0.293 90 I C 0.361 176.285 176.117 -0.322 0.000 0.992 90 I CA -0.293 60.798 61.300 -0.349 0.000 1.149 90 I CB 2.163 39.791 38.000 -0.622 0.000 1.315 90 I HN 0.242 nan 8.210 nan 0.000 0.446 91 T N 3.582 118.037 114.554 -0.165 0.000 2.933 91 T HA 0.546 4.159 4.350 -1.228 0.000 0.305 91 T C -0.456 174.323 174.700 0.131 0.000 1.092 91 T CA -0.891 61.251 62.100 0.070 0.000 1.008 91 T CB 1.389 70.292 68.868 0.058 0.000 1.102 91 T HN 0.292 nan 8.240 nan 0.000 0.469 92 L N 2.651 124.043 121.223 0.281 0.000 2.514 92 L HA 0.197 3.800 4.340 -1.228 0.000 0.280 92 L C 1.144 178.085 176.870 0.118 0.000 1.223 92 L CA -0.184 54.788 54.840 0.220 0.000 0.864 92 L CB 0.159 42.333 42.059 0.191 0.000 1.118 92 L HN 0.823 nan 8.230 nan 0.000 0.494 93 T N 2.549 117.160 114.554 0.095 0.000 2.906 93 T HA 0.032 3.645 4.350 -1.228 0.000 0.320 93 T C 0.064 174.796 174.700 0.054 0.000 1.088 93 T CA 0.057 62.194 62.100 0.062 0.000 1.120 93 T CB 0.313 69.215 68.868 0.055 0.000 1.000 93 T HN 0.547 nan 8.240 nan 0.000 0.550 94 N N -0.789 117.935 118.700 0.041 0.000 2.324 94 N HA 0.293 4.297 4.740 -1.228 0.000 0.285 94 N C 0.837 176.363 175.510 0.027 0.000 1.076 94 N CA -0.346 52.725 53.050 0.035 0.000 0.864 94 N CB 1.559 40.067 38.487 0.035 0.000 1.632 94 N HN 0.408 nan 8.380 nan 0.000 0.478 95 S N 1.563 117.277 115.700 0.024 0.000 2.387 95 S HA -0.082 3.651 4.470 -1.228 0.000 0.226 95 S C 0.712 175.322 174.600 0.016 0.000 1.026 95 S CA 0.488 58.699 58.200 0.019 0.000 0.972 95 S CB -0.373 62.837 63.200 0.017 0.000 0.814 95 S HN 0.714 nan 8.310 nan 0.000 0.477 96 E N 2.307 122.517 120.200 0.017 0.000 1.800 96 E HA 0.024 3.637 4.350 -1.228 0.000 0.262 96 E C -0.447 176.161 176.600 0.014 0.000 1.219 96 E CA 0.001 56.410 56.400 0.015 0.000 1.051 96 E CB -0.154 29.556 29.700 0.017 0.000 1.074 96 E HN 0.423 nan 8.360 nan 0.000 0.433 97 K N 3.708 124.114 120.400 0.010 0.000 2.827 97 K HA 0.116 3.699 4.320 -1.228 0.000 0.222 97 K C -0.331 176.272 176.600 0.004 0.000 1.114 97 K CA -0.121 56.171 56.287 0.008 0.000 1.206 97 K CB 0.337 32.842 32.500 0.008 0.000 1.035 97 K HN 0.204 nan 8.250 nan 0.000 0.464 98 K N 1.777 122.180 120.400 0.004 0.000 2.368 98 K HA 0.062 3.645 4.320 -1.228 0.000 0.282 98 K C -0.013 176.585 176.600 -0.003 0.000 1.035 98 K CA 0.038 56.325 56.287 -0.001 0.000 0.973 98 K CB 0.747 33.247 32.500 0.001 0.000 0.957 98 K HN 0.193 nan 8.250 nan 0.000 0.474 99 E N 2.450 122.644 120.200 -0.011 0.000 2.413 99 E HA 0.031 3.644 4.350 -1.228 0.000 0.263 99 E C -0.308 176.281 176.600 -0.018 0.000 1.015 99 E CA 0.435 56.825 56.400 -0.017 0.000 0.916 99 E CB 0.545 30.229 29.700 -0.027 0.000 0.947 99 E HN 0.340 nan 8.360 nan 0.000 0.440 100 I N 3.068 123.630 120.570 -0.014 0.000 2.499 100 I HA 0.209 3.642 4.170 -1.228 0.000 0.288 100 I C -0.376 175.731 176.117 -0.018 0.000 1.048 100 I CA -0.659 60.634 61.300 -0.011 0.000 1.062 100 I CB 1.814 39.824 38.000 0.016 0.000 1.238 100 I HN 0.205 nan 8.210 nan 0.000 0.426 101 K N 5.647 126.024 120.400 -0.037 0.000 2.300 101 K HA 0.403 3.986 4.320 -1.228 0.000 0.264 101 K C -0.794 175.828 176.600 0.036 0.000 1.083 101 K CA -0.502 55.773 56.287 -0.019 0.000 0.958 101 K CB 1.337 33.746 32.500 -0.151 0.000 1.318 101 K HN 0.322 nan 8.250 nan 0.000 0.448 102 V N 5.020 124.942 119.914 0.015 0.000 2.479 102 V HA 0.077 3.460 4.120 -1.228 0.000 0.281 102 V C -2.102 174.007 176.094 0.025 0.000 1.031 102 V CA -1.722 60.516 62.300 -0.102 0.000 1.038 102 V CB 0.299 31.999 31.823 -0.204 0.000 0.981 102 V HN 0.536 nan 8.190 nan 0.000 0.478 103 P HA 0.209 nan 4.420 nan 0.000 0.271 103 P C -0.675 176.582 177.300 -0.071 0.000 1.226 103 P CA 0.044 63.152 63.100 0.012 0.000 0.765 103 P CB 0.740 32.449 31.700 0.015 0.000 0.835 104 V N 5.297 125.103 119.914 -0.179 0.000 2.417 104 V HA 0.321 3.704 4.120 -1.228 0.000 0.291 104 V C -0.049 175.947 176.094 -0.163 0.000 1.024 104 V CA -0.494 61.737 62.300 -0.115 0.000 0.861 104 V CB 1.399 33.163 31.823 -0.098 0.000 0.985 104 V HN 0.470 nan 8.190 nan 0.000 0.436 105 N N 4.013 122.676 118.700 -0.061 0.000 2.518 105 N HA 0.415 4.418 4.740 -1.228 0.000 0.254 105 N C -0.777 174.682 175.510 -0.085 0.000 0.979 105 N CA -0.261 52.728 53.050 -0.103 0.000 0.930 105 N CB 2.230 40.717 38.487 -0.000 0.000 1.152 105 N HN 0.362 nan 8.380 nan 0.000 0.505 106 V N 1.834 121.628 119.914 -0.201 0.000 2.439 106 V HA 0.337 3.720 4.120 -1.228 0.000 0.282 106 V C -0.537 175.358 176.094 -0.331 0.000 1.039 106 V CA -0.562 61.628 62.300 -0.183 0.000 0.913 106 V CB 0.996 32.716 31.823 -0.172 0.000 0.983 106 V HN 0.553 nan 8.190 nan 0.000 0.460 107 W N 2.809 124.044 121.300 -0.108 0.000 2.363 107 W HA 0.424 4.346 4.660 -1.229 0.000 0.314 107 W C -0.177 176.285 176.519 -0.095 0.000 0.994 107 W CA -0.569 56.734 57.345 -0.069 0.000 1.449 107 W CB 1.065 30.500 29.460 -0.042 0.000 1.248 107 W HN 0.566 nan 8.180 nan 0.000 0.409 108 D N 4.554 124.980 120.400 0.044 0.000 2.411 108 D HA 0.114 4.017 4.640 -1.228 0.000 0.225 108 D C 0.179 176.573 176.300 0.158 0.000 1.156 108 D CA 0.058 54.084 54.000 0.044 0.000 0.874 108 D CB 0.395 41.209 40.800 0.024 0.000 1.034 108 D HN 0.179 nan 8.370 nan 0.000 0.502 109 K N 3.350 123.857 120.400 0.178 0.000 3.619 109 K HA -0.214 3.369 4.320 -1.228 0.000 0.275 109 K C 0.453 177.140 176.600 0.144 0.000 0.993 109 K CA 0.788 57.158 56.287 0.138 0.000 0.787 109 K CB -1.988 30.574 32.500 0.103 0.000 1.431 109 K HN 0.590 nan 8.250 nan 0.000 0.451 110 S N -2.218 113.594 115.700 0.187 0.000 2.025 110 S HA -0.247 3.486 4.470 -1.228 0.000 0.231 110 S C 0.359 175.186 174.600 0.378 0.000 1.075 110 S CA 2.011 60.344 58.200 0.222 0.000 1.586 110 S CB -0.550 62.724 63.200 0.123 0.000 2.055 110 S HN 0.602 nan 8.310 nan 0.000 0.569 111 K N 2.426 122.975 120.400 0.248 0.000 2.379 111 K HA 0.228 3.811 4.320 -1.228 0.000 0.284 111 K C 0.316 176.921 176.600 0.009 0.000 1.044 111 K CA 0.051 56.431 56.287 0.155 0.000 0.974 111 K CB 0.505 33.053 32.500 0.081 0.000 0.962 111 K HN 0.415 nan 8.250 nan 0.000 0.474 112 Q N 3.137 122.782 119.800 -0.258 0.000 2.332 112 Q HA -0.020 3.583 4.340 -1.228 0.000 0.263 112 Q C -0.472 175.253 176.000 -0.459 0.000 0.979 112 Q CA -0.125 55.135 55.803 -0.905 0.000 0.885 112 Q CB 0.752 28.895 28.738 -0.992 0.000 1.218 112 Q HN 0.401 nan 8.270 nan 0.000 0.405 113 Q N 2.942 122.464 119.800 -0.463 0.000 2.194 113 Q HA 0.516 4.119 4.340 -1.228 0.000 0.245 113 Q C -2.194 173.669 176.000 -0.227 0.000 0.993 113 Q CA -1.907 53.759 55.803 -0.228 0.000 0.930 113 Q CB 0.400 29.073 28.738 -0.108 0.000 1.238 113 Q HN 0.612 nan 8.270 nan 0.000 0.486 114 P HA 0.175 nan 4.420 nan 0.000 0.272 114 P C -2.424 174.761 177.300 -0.192 0.000 1.223 114 P CA -0.970 62.049 63.100 -0.135 0.000 0.784 114 P CB -0.398 31.253 31.700 -0.082 0.000 0.923 115 P HA 0.139 nan 4.420 nan 0.000 0.266 115 P C -0.518 176.418 177.300 -0.607 0.000 1.215 115 P CA 0.843 63.712 63.100 -0.384 0.000 0.763 115 P CB 0.221 31.765 31.700 -0.260 0.000 0.806 116 M N 3.074 122.226 119.600 -0.747 0.000 2.716 116 M HA 0.611 4.354 4.480 -1.228 0.000 0.307 116 M C -0.717 174.998 176.300 -0.976 0.000 1.223 116 M CA -0.552 54.349 55.300 -0.665 0.000 0.871 116 M CB 1.563 34.016 32.600 -0.245 0.000 1.739 116 M HN 0.149 nan 8.290 nan 0.000 0.475 117 F N 1.037 120.972 119.950 -0.025 0.000 2.643 117 F HA 0.776 4.566 4.527 -1.229 0.000 0.314 117 F C -0.506 175.281 175.800 -0.022 0.000 1.096 117 F CA -1.173 56.809 58.000 -0.030 0.000 0.953 117 F CB 1.209 40.187 39.000 -0.038 0.000 1.345 117 F HN 0.471 nan 8.300 nan 0.000 0.468 118 I N -0.960 119.714 120.570 0.173 0.000 2.934 118 I HA 0.904 4.337 4.170 -1.228 0.000 0.306 118 I C -0.795 175.365 176.117 0.073 0.000 1.110 118 I CA -0.846 60.509 61.300 0.092 0.000 1.019 118 I CB 2.517 40.550 38.000 0.055 0.000 1.227 118 I HN 0.650 nan 8.210 nan 0.000 0.434 119 T N 1.914 116.489 114.554 0.035 0.000 2.885 119 T HA 0.804 4.417 4.350 -1.228 0.000 0.285 119 T C -0.419 174.272 174.700 -0.015 0.000 1.019 119 T CA -0.608 61.499 62.100 0.010 0.000 1.010 119 T CB 1.709 70.576 68.868 -0.001 0.000 1.022 119 T HN 1.121 nan 8.240 nan 0.000 0.466 120 V N 0.736 120.642 119.914 -0.014 0.000 2.925 120 V HA 0.749 4.132 4.120 -1.228 0.000 0.311 120 V C -0.578 175.506 176.094 -0.016 0.000 1.104 120 V CA -1.160 61.119 62.300 -0.035 0.000 0.954 120 V CB 1.863 33.678 31.823 -0.014 0.000 1.022 120 V HN 1.028 nan 8.190 nan 0.000 0.427 121 N N 0.676 119.362 118.700 -0.023 0.000 2.351 121 N HA 0.305 4.308 4.740 -1.228 0.000 0.254 121 N C -0.411 175.099 175.510 0.000 0.000 1.241 121 N CA -0.610 52.435 53.050 -0.007 0.000 0.883 121 N CB 0.381 38.864 38.487 -0.006 0.000 1.202 121 N HN 0.777 nan 8.380 nan 0.000 0.512 122 K N 0.799 121.200 120.400 0.001 0.000 2.292 122 K HA 0.340 3.923 4.320 -1.228 0.000 0.257 122 K C -1.854 174.764 176.600 0.029 0.000 0.940 122 K CA -2.157 54.137 56.287 0.011 0.000 0.811 122 K CB 2.459 34.958 32.500 -0.002 0.000 1.120 122 K HN -0.132 nan 8.250 nan 0.000 0.428 123 P HA -0.175 nan 4.420 nan 0.000 0.218 123 P C -0.551 176.783 177.300 0.056 0.000 1.148 123 P CA 1.248 64.376 63.100 0.047 0.000 0.822 123 P CB 0.387 32.111 31.700 0.040 0.000 0.784 124 K N -0.087 120.340 120.400 0.045 0.000 2.463 124 K HA 0.506 4.089 4.320 -1.228 0.000 0.255 124 K C -1.274 175.338 176.600 0.021 0.000 0.942 124 K CA -0.721 55.588 56.287 0.037 0.000 0.814 124 K CB 3.024 35.552 32.500 0.046 0.000 1.122 124 K HN -0.223 nan 8.250 nan 0.000 0.425 125 V N 2.461 122.373 119.914 -0.002 0.000 2.769 125 V HA 0.446 3.829 4.120 -1.228 0.000 0.312 125 V C -0.242 175.822 176.094 -0.051 0.000 1.061 125 V CA -0.406 61.875 62.300 -0.031 0.000 0.931 125 V CB 2.138 33.944 31.823 -0.028 0.000 1.010 125 V HN 0.942 nan 8.190 nan 0.000 0.433 126 T N 3.366 117.892 114.554 -0.047 0.000 2.860 126 T HA 0.467 4.080 4.350 -1.228 0.000 0.299 126 T C 1.285 175.968 174.700 -0.029 0.000 1.045 126 T CA 0.196 62.282 62.100 -0.024 0.000 1.071 126 T CB 1.322 70.180 68.868 -0.017 0.000 0.985 126 T HN 1.283 nan 8.240 nan 0.000 0.537 127 A N 0.534 123.379 122.820 0.042 0.000 1.972 127 A HA -0.115 3.468 4.320 -1.228 0.000 0.219 127 A C 2.424 180.074 177.584 0.109 0.000 1.169 127 A CA 1.808 53.936 52.037 0.152 0.000 0.635 127 A CB -1.073 18.122 19.000 0.326 0.000 0.810 127 A HN 1.012 nan 8.150 nan 0.000 0.446 128 Q N -0.251 119.506 119.800 -0.072 0.000 2.050 128 Q HA -0.252 3.351 4.340 -1.228 0.000 0.202 128 Q C 2.044 177.833 176.000 -0.352 0.000 0.980 128 Q CA 1.934 57.387 55.803 -0.584 0.000 0.840 128 Q CB -0.257 27.965 28.738 -0.861 0.000 0.898 128 Q HN 0.777 nan 8.270 nan 0.000 0.424 129 E N -0.582 119.511 120.200 -0.179 0.000 2.153 129 E HA -0.167 3.446 4.350 -1.228 0.000 0.194 129 E C 1.891 178.396 176.600 -0.159 0.000 0.988 129 E CA 1.313 57.594 56.400 -0.199 0.000 0.811 129 E CB 0.161 29.605 29.700 -0.426 0.000 0.746 129 E HN 0.329 nan 8.360 nan 0.000 0.466 130 V N 1.280 121.151 119.914 -0.071 0.000 2.270 130 V HA -0.226 3.157 4.120 -1.228 0.000 0.245 130 V C 2.223 178.335 176.094 0.029 0.000 1.043 130 V CA 2.045 64.365 62.300 0.035 0.000 1.014 130 V CB -0.655 31.263 31.823 0.158 0.000 0.645 130 V HN 0.321 nan 8.190 nan 0.000 0.447 131 D N 0.390 120.774 120.400 -0.027 0.000 2.106 131 D HA -0.184 3.719 4.640 -1.228 0.000 0.191 131 D C 2.012 178.314 176.300 0.003 0.000 0.997 131 D CA 1.774 55.713 54.000 -0.101 0.000 0.834 131 D CB -0.266 40.251 40.800 -0.471 0.000 0.956 131 D HN 0.408 nan 8.370 nan 0.000 0.448 132 I N 0.261 120.865 120.570 0.056 0.000 2.087 132 I HA -0.325 3.108 4.170 -1.228 0.000 0.240 132 I C 2.486 178.698 176.117 0.159 0.000 1.054 132 I CA 1.453 62.876 61.300 0.206 0.000 1.311 132 I CB -0.329 37.766 38.000 0.158 0.000 1.024 132 I HN 0.047 nan 8.210 nan 0.000 0.402 133 K N 0.268 120.729 120.400 0.102 0.000 2.103 133 K HA -0.136 3.448 4.320 -1.228 0.000 0.207 133 K C 2.037 178.666 176.600 0.049 0.000 1.048 133 K CA 1.229 57.561 56.287 0.075 0.000 0.930 133 K CB -0.199 32.319 32.500 0.029 0.000 0.716 133 K HN 0.196 nan 8.250 nan 0.000 0.444 134 V N 1.380 121.314 119.914 0.033 0.000 2.307 134 V HA -0.212 3.171 4.120 -1.228 0.000 0.245 134 V C 2.176 178.253 176.094 -0.028 0.000 1.045 134 V CA 1.575 63.880 62.300 0.008 0.000 1.024 134 V CB -0.441 31.389 31.823 0.010 0.000 0.651 134 V HN 0.279 nan 8.190 nan 0.000 0.449 135 R N 0.114 120.582 120.500 -0.053 0.000 2.120 135 R HA -0.141 3.462 4.340 -1.228 0.000 0.234 135 R C 2.349 178.621 176.300 -0.046 0.000 1.123 135 R CA 1.197 57.219 56.100 -0.129 0.000 0.975 135 R CB -0.311 29.810 30.300 -0.299 0.000 0.866 135 R HN 0.506 nan 8.270 nan 0.000 0.446 136 K N 0.486 120.906 120.400 0.033 0.000 2.097 136 K HA -0.129 3.454 4.320 -1.228 0.000 0.205 136 K C 2.031 178.637 176.600 0.009 0.000 1.050 136 K CA 0.846 57.157 56.287 0.040 0.000 0.938 136 K CB -0.148 32.390 32.500 0.063 0.000 0.718 136 K HN 0.032 nan 8.250 nan 0.000 0.442 137 L N 1.331 122.558 121.223 0.007 0.000 2.027 137 L HA -0.125 3.478 4.340 -1.228 0.000 0.206 137 L C 1.819 178.696 176.870 0.011 0.000 1.074 137 L CA 1.552 56.396 54.840 0.007 0.000 0.745 137 L CB -0.297 41.772 42.059 0.017 0.000 0.898 137 L HN 0.095 nan 8.230 nan 0.000 0.433 138 L N -1.044 120.179 121.223 0.000 0.000 2.093 138 L HA -0.201 3.402 4.340 -1.228 0.000 0.208 138 L C 2.546 179.395 176.870 -0.034 0.000 1.085 138 L CA 1.247 56.107 54.840 0.034 0.000 0.755 138 L CB -0.526 41.442 42.059 -0.151 0.000 0.904 138 L HN 0.275 nan 8.230 nan 0.000 0.435 139 I N -0.002 120.514 120.570 -0.090 0.000 2.179 139 I HA -0.300 3.133 4.170 -1.228 0.000 0.242 139 I C 2.552 178.650 176.117 -0.031 0.000 1.088 139 I CA 1.509 62.768 61.300 -0.069 0.000 1.357 139 I CB -0.196 37.795 38.000 -0.015 0.000 1.051 139 I HN 0.233 nan 8.210 nan 0.000 0.409 140 K N 0.426 120.807 120.400 -0.032 0.000 2.025 140 K HA -0.123 3.460 4.320 -1.228 0.000 0.207 140 K C 2.151 178.697 176.600 -0.089 0.000 1.049 140 K CA 1.017 57.279 56.287 -0.041 0.000 0.933 140 K CB 0.002 32.483 32.500 -0.033 0.000 0.714 140 K HN 0.135 nan 8.250 nan 0.000 0.438 141 K N -0.077 120.232 120.400 -0.153 0.000 2.098 141 K HA -0.029 3.554 4.320 -1.228 0.000 0.203 141 K C 1.960 178.250 176.600 -0.516 0.000 1.051 141 K CA 1.466 57.531 56.287 -0.369 0.000 0.957 141 K CB -0.061 32.111 32.500 -0.546 0.000 0.738 141 K HN 0.256 nan 8.250 nan 0.000 0.447 142 Y N 0.392 120.624 120.300 -0.113 0.000 2.462 142 Y HA 0.106 3.919 4.550 -1.229 0.000 0.253 142 Y C 0.029 175.878 175.900 -0.086 0.000 1.095 142 Y CA -0.521 57.496 58.100 -0.138 0.000 1.283 142 Y CB 0.361 38.598 38.460 -0.372 0.000 1.138 142 Y HN 0.068 nan 8.280 nan 0.000 0.522 143 D N 1.291 121.708 120.400 0.028 0.000 2.705 143 D HA -0.202 3.701 4.640 -1.228 0.000 0.240 143 D C 0.870 177.214 176.300 0.073 0.000 1.137 143 D CA 0.753 54.786 54.000 0.056 0.000 0.677 143 D CB -1.192 39.672 40.800 0.107 0.000 1.049 143 D HN 0.638 nan 8.370 nan 0.000 0.427 144 I N -3.279 117.208 120.570 -0.138 0.000 2.850 144 I HA -0.163 3.270 4.170 -1.228 0.000 0.266 144 I C 1.255 177.379 176.117 0.011 0.000 1.257 144 I CA 0.947 62.125 61.300 -0.202 0.000 1.465 144 I CB -0.471 37.180 38.000 -0.580 0.000 1.091 144 I HN 0.160 nan 8.210 nan 0.000 0.467 145 Y N 1.044 121.444 120.300 0.168 0.000 2.584 145 Y HA 0.262 4.075 4.550 -1.228 0.000 0.254 145 Y C 0.986 177.016 175.900 0.217 0.000 1.177 145 Y CA -0.973 57.252 58.100 0.209 0.000 1.216 145 Y CB -0.069 38.459 38.460 0.114 0.000 1.172 145 Y HN 0.195 nan 8.280 nan 0.000 0.529 146 N N 1.764 120.663 118.700 0.332 0.000 2.356 146 N HA -0.126 3.877 4.740 -1.228 0.000 0.252 146 N C 0.237 175.902 175.510 0.258 0.000 1.241 146 N CA 0.683 53.889 53.050 0.261 0.000 0.861 146 N CB 0.548 39.168 38.487 0.222 0.000 1.075 146 N HN 0.338 nan 8.380 nan 0.000 0.461 147 N N 2.930 121.756 118.700 0.209 0.000 2.254 147 N HA 0.104 4.107 4.740 -1.228 0.000 0.190 147 N C 1.040 176.624 175.510 0.124 0.000 1.107 147 N CA 0.039 53.195 53.050 0.176 0.000 0.869 147 N CB 0.412 38.989 38.487 0.150 0.000 0.983 147 N HN 0.557 nan 8.380 nan 0.000 0.487 148 R N 0.987 121.556 120.500 0.116 0.000 2.052 148 R HA 0.042 3.645 4.340 -1.228 0.000 0.224 148 R C 1.377 177.721 176.300 0.073 0.000 1.165 148 R CA 1.175 57.324 56.100 0.081 0.000 0.939 148 R CB -0.032 30.313 30.300 0.075 0.000 0.834 148 R HN 0.119 nan 8.270 nan 0.000 0.435 149 E N 0.438 120.691 120.200 0.088 0.000 2.190 149 E HA -0.005 3.608 4.350 -1.228 0.000 0.191 149 E C -0.241 176.415 176.600 0.093 0.000 0.978 149 E CA 0.024 56.466 56.400 0.071 0.000 0.839 149 E CB 0.349 30.088 29.700 0.067 0.000 0.787 149 E HN 0.167 nan 8.360 nan 0.000 0.473 150 Q N -0.111 119.785 119.800 0.160 0.000 2.453 150 Q HA -0.282 3.321 4.340 -1.228 0.000 0.330 150 Q C 0.243 176.372 176.000 0.215 0.000 1.417 150 Q CA 0.391 56.343 55.803 0.249 0.000 0.902 150 Q CB -1.142 27.772 28.738 0.294 0.000 1.154 150 Q HN 0.265 nan 8.270 nan 0.000 0.395 151 K N -0.490 119.980 120.400 0.118 0.000 2.228 151 K HA -0.037 3.546 4.320 -1.228 0.000 0.202 151 K C 0.130 176.554 176.600 -0.293 0.000 1.051 151 K CA 1.059 57.284 56.287 -0.104 0.000 0.960 151 K CB 0.212 32.581 32.500 -0.219 0.000 0.743 151 K HN 0.262 nan 8.250 nan 0.000 0.458 152 Y N -0.497 119.878 120.300 0.126 0.000 2.446 152 Y HA 0.124 3.937 4.550 -1.228 0.000 0.338 152 Y C 0.948 176.773 175.900 -0.124 0.000 1.055 152 Y CA -0.662 57.470 58.100 0.053 0.000 1.101 152 Y CB 2.091 40.624 38.460 0.122 0.000 1.221 152 Y HN -0.065 nan 8.280 nan 0.000 0.460 153 S N -0.946 114.570 115.700 -0.307 0.000 2.648 153 S HA 0.337 4.070 4.470 -1.228 0.000 0.270 153 S C -0.448 173.471 174.600 -1.136 0.000 1.034 153 S CA -0.615 57.011 58.200 -0.955 0.000 1.376 153 S CB 0.214 62.807 63.200 -1.011 0.000 1.227 153 S HN 0.518 nan 8.310 nan 0.000 0.676 154 K N 0.678 120.754 120.400 -0.540 0.000 2.427 154 K HA 0.732 4.315 4.320 -1.228 0.000 0.252 154 K C -0.738 175.946 176.600 0.140 0.000 0.931 154 K CA -0.481 55.690 56.287 -0.194 0.000 0.793 154 K CB 2.130 34.572 32.500 -0.096 0.000 1.211 154 K HN 0.324 nan 8.250 nan 0.000 0.426 155 G N 0.577 109.536 108.800 0.265 0.000 2.519 155 G HA2 0.470 3.693 3.960 -1.228 0.000 0.292 155 G HA3 0.470 3.693 3.960 -1.228 0.000 0.292 155 G C -1.308 173.659 174.900 0.111 0.000 1.507 155 G CA -0.598 44.618 45.100 0.194 0.000 0.806 155 G HN 0.516 nan 8.290 nan 0.000 0.523 156 T N -2.626 111.955 114.554 0.046 0.000 2.868 156 T HA 0.728 4.341 4.350 -1.228 0.000 0.306 156 T C -1.350 173.369 174.700 0.032 0.000 1.224 156 T CA -0.819 61.301 62.100 0.034 0.000 1.012 156 T CB 2.020 70.901 68.868 0.023 0.000 1.221 156 T HN 1.093 nan 8.240 nan 0.000 0.499 157 V N 2.020 121.979 119.914 0.074 0.000 2.376 157 V HA 0.549 3.932 4.120 -1.228 0.000 0.287 157 V C -0.234 175.935 176.094 0.124 0.000 1.015 157 V CA -0.562 61.803 62.300 0.108 0.000 0.834 157 V CB 1.478 33.396 31.823 0.158 0.000 1.001 157 V HN 1.146 nan 8.190 nan 0.000 0.428 158 T N 6.450 121.048 114.554 0.073 0.000 2.770 158 T HA 0.588 4.201 4.350 -1.228 0.000 0.283 158 T C -0.395 174.328 174.700 0.039 0.000 0.988 158 T CA -0.357 61.760 62.100 0.028 0.000 0.957 158 T CB 1.136 70.002 68.868 -0.005 0.000 0.930 158 T HN 0.238 nan 8.240 nan 0.000 0.443 159 L N 3.905 125.154 121.223 0.043 0.000 2.282 159 L HA 0.325 3.928 4.340 -1.228 0.000 0.287 159 L C 0.429 177.304 176.870 0.008 0.000 1.075 159 L CA -0.343 54.557 54.840 0.100 0.000 0.839 159 L CB 0.328 42.455 42.059 0.112 0.000 1.219 159 L HN 0.534 nan 8.230 nan 0.000 0.434 160 D N 4.035 124.369 120.400 -0.109 0.000 2.365 160 D HA 0.262 4.165 4.640 -1.228 0.000 0.237 160 D C -0.445 175.836 176.300 -0.031 0.000 1.190 160 D CA -0.072 53.826 54.000 -0.171 0.000 0.867 160 D CB 0.465 40.995 40.800 -0.450 0.000 1.050 160 D HN 0.271 nan 8.370 nan 0.000 0.491 161 L N 3.548 124.793 121.223 0.037 0.000 2.334 161 L HA 0.306 3.909 4.340 -1.228 0.000 0.277 161 L C 1.581 178.506 176.870 0.092 0.000 1.075 161 L CA -0.884 54.013 54.840 0.096 0.000 0.804 161 L CB 0.858 42.934 42.059 0.028 0.000 1.174 161 L HN 0.238 nan 8.230 nan 0.000 0.438 162 N N 0.499 119.273 118.700 0.123 0.000 2.381 162 N HA -0.124 3.879 4.740 -1.228 0.000 0.182 162 N C 1.518 177.067 175.510 0.065 0.000 1.025 162 N CA 1.151 54.261 53.050 0.100 0.000 0.888 162 N CB -0.086 38.464 38.487 0.106 0.000 0.965 162 N HN 0.691 nan 8.380 nan 0.000 0.438 163 S N -0.467 115.264 115.700 0.052 0.000 2.720 163 S HA 0.223 3.956 4.470 -1.228 0.000 0.222 163 S C 1.114 175.728 174.600 0.023 0.000 0.958 163 S CA 0.121 58.341 58.200 0.033 0.000 0.943 163 S CB -0.617 62.597 63.200 0.024 0.000 0.779 163 S HN 0.391 nan 8.310 nan 0.000 0.526 164 G N 1.041 109.858 108.800 0.027 0.000 2.353 164 G HA2 -0.249 2.974 3.960 -1.228 0.000 0.294 164 G HA3 -0.249 2.974 3.960 -1.228 0.000 0.294 164 G C -0.398 174.504 174.900 0.005 0.000 1.077 164 G CA 0.313 45.424 45.100 0.018 0.000 1.098 164 G HN 0.816 nan 8.290 nan 0.000 0.511 165 K N -0.053 120.346 120.400 -0.000 0.000 2.557 165 K HA 0.479 4.062 4.320 -1.228 0.000 0.257 165 K C -1.721 174.861 176.600 -0.030 0.000 0.933 165 K CA -0.953 55.323 56.287 -0.018 0.000 0.820 165 K CB 1.550 34.038 32.500 -0.020 0.000 1.330 165 K HN 0.025 nan 8.250 nan 0.000 0.432 166 D N 3.419 123.791 120.400 -0.047 0.000 2.248 166 D HA 0.451 4.354 4.640 -1.228 0.000 0.246 166 D C -0.529 175.709 176.300 -0.103 0.000 1.027 166 D CA -0.263 53.699 54.000 -0.065 0.000 0.853 166 D CB 1.746 42.510 40.800 -0.060 0.000 1.243 166 D HN 0.427 nan 8.370 nan 0.000 0.462 167 I N 1.654 122.144 120.570 -0.133 0.000 2.420 167 I HA 0.222 3.655 4.170 -1.228 0.000 0.282 167 I C -0.507 175.417 176.117 -0.323 0.000 1.019 167 I CA -0.797 60.359 61.300 -0.240 0.000 1.130 167 I CB 1.686 39.553 38.000 -0.223 0.000 1.262 167 I HN -0.104 nan 8.210 nan 0.000 0.454 168 V N 6.515 126.209 119.914 -0.366 0.000 2.472 168 V HA 0.457 3.840 4.120 -1.228 0.000 0.290 168 V C -0.487 175.330 176.094 -0.462 0.000 1.037 168 V CA -0.477 61.642 62.300 -0.302 0.000 0.908 168 V CB 1.707 33.433 31.823 -0.162 0.000 0.985 168 V HN 0.378 nan 8.190 nan 0.000 0.454 169 F N 1.870 121.792 119.950 -0.046 0.000 2.493 169 F HA 0.392 4.181 4.527 -1.231 0.000 0.329 169 F C 0.111 175.863 175.800 -0.080 0.000 1.126 169 F CA -0.703 57.255 58.000 -0.070 0.000 0.937 169 F CB 1.718 40.703 39.000 -0.025 0.000 1.146 169 F HN 0.424 nan 8.300 nan 0.000 0.442 170 D N 3.931 124.383 120.400 0.087 0.000 2.325 170 D HA 0.161 4.064 4.640 -1.228 0.000 0.251 170 D C 0.858 177.155 176.300 -0.006 0.000 1.196 170 D CA 0.134 54.158 54.000 0.040 0.000 0.866 170 D CB 1.148 41.964 40.800 0.026 0.000 1.101 170 D HN 0.569 nan 8.370 nan 0.000 0.476 171 L N 3.356 124.540 121.223 -0.065 0.000 2.456 171 L HA -0.128 3.475 4.340 -1.228 0.000 0.224 171 L C 0.483 177.027 176.870 -0.543 0.000 1.148 171 L CA 0.753 55.413 54.840 -0.300 0.000 0.825 171 L CB -0.213 41.597 42.059 -0.415 0.000 0.937 171 L HN 0.512 nan 8.230 nan 0.000 0.450 172 Y N -2.404 117.812 120.300 -0.139 0.000 2.669 172 Y HA 0.176 3.990 4.550 -1.227 0.000 0.302 172 Y C -0.274 175.139 175.900 -0.812 0.000 1.000 172 Y CA -1.003 56.831 58.100 -0.443 0.000 1.222 172 Y CB 0.082 38.416 38.460 -0.210 0.000 1.209 172 Y HN -0.040 nan 8.280 nan 0.000 0.571 173 Y N 0.412 120.346 120.300 -0.609 0.000 2.367 173 Y HA 0.339 4.150 4.550 -1.232 0.000 0.342 173 Y C -0.410 175.187 175.900 -0.506 0.000 0.979 173 Y CA -1.521 56.308 58.100 -0.452 0.000 1.161 173 Y CB 0.112 38.447 38.460 -0.209 0.000 1.155 173 Y HN 0.238 nan 8.280 nan 0.000 0.503 174 F N 4.188 123.846 119.950 -0.487 0.000 2.664 174 F HA 0.305 4.094 4.527 -1.230 0.000 0.303 174 F C 1.711 177.140 175.800 -0.617 0.000 1.092 174 F CA 0.224 57.972 58.000 -0.421 0.000 1.305 174 F CB 0.000 38.884 39.000 -0.194 0.000 1.054 174 F HN 0.877 nan 8.300 nan 0.000 0.565 175 G N 2.744 110.801 108.800 -1.238 0.000 2.634 175 G HA2 -0.495 2.728 3.960 -1.228 0.000 0.318 175 G HA3 -0.495 2.728 3.960 -1.228 0.000 0.318 175 G C 0.807 175.557 174.900 -0.250 0.000 1.207 175 G CA 1.061 45.680 45.100 -0.802 0.000 0.987 175 G HN 0.515 nan 8.290 nan 0.000 0.547 176 N N 1.064 119.699 118.700 -0.110 0.000 2.187 176 N HA 0.469 4.472 4.740 -1.228 0.000 0.212 176 N C 1.463 176.961 175.510 -0.019 0.000 1.152 176 N CA 1.318 54.345 53.050 -0.038 0.000 0.872 176 N CB 0.971 39.449 38.487 -0.014 0.000 1.025 176 N HN 2.215 nan 8.380 nan 0.000 0.514 177 G N -0.689 108.105 108.800 -0.011 0.000 2.253 177 G HA2 -0.204 3.019 3.960 -1.228 0.000 0.209 177 G HA3 -0.204 3.019 3.960 -1.228 0.000 0.209 177 G C -0.848 174.089 174.900 0.062 0.000 0.997 177 G CA -0.016 45.095 45.100 0.018 0.000 0.640 177 G HN 0.399 nan 8.290 nan 0.000 0.496 178 D N -0.327 120.110 120.400 0.061 0.000 2.229 178 D HA 0.533 4.436 4.640 -1.228 0.000 0.249 178 D C 1.095 177.535 176.300 0.233 0.000 1.027 178 D CA -0.698 53.364 54.000 0.104 0.000 0.923 178 D CB 0.966 41.791 40.800 0.042 0.000 1.174 178 D HN 0.054 nan 8.370 nan 0.000 0.443 179 F N 0.881 120.828 119.950 -0.006 0.000 2.126 179 F HA -0.285 3.500 4.527 -1.236 0.000 0.299 179 F C 2.188 177.980 175.800 -0.013 0.000 1.096 179 F CA 1.106 59.106 58.000 -0.000 0.000 1.255 179 F CB -0.086 38.928 39.000 0.024 0.000 0.997 179 F HN 0.385 nan 8.300 nan 0.000 0.479 180 N N -0.435 118.386 118.700 0.202 0.000 2.289 180 N HA -0.192 3.811 4.740 -1.228 0.000 0.184 180 N C 1.483 176.911 175.510 -0.137 0.000 1.016 180 N CA 1.246 54.347 53.050 0.086 0.000 0.872 180 N CB -0.817 37.769 38.487 0.164 0.000 0.973 180 N HN 0.068 nan 8.380 nan 0.000 0.433 181 S N -0.201 115.471 115.700 -0.046 0.000 2.406 181 S HA 0.086 3.819 4.470 -1.228 0.000 0.228 181 S C 1.673 176.241 174.600 -0.053 0.000 1.020 181 S CA 0.595 58.756 58.200 -0.066 0.000 0.965 181 S CB -0.249 62.932 63.200 -0.032 0.000 0.798 181 S HN 0.360 nan 8.310 nan 0.000 0.488 182 M N 0.416 119.984 119.600 -0.052 0.000 2.419 182 M HA 0.164 3.907 4.480 -1.228 0.000 0.264 182 M C 1.540 177.780 176.300 -0.099 0.000 1.082 182 M CA 0.848 56.136 55.300 -0.021 0.000 1.119 182 M CB -0.167 32.411 32.600 -0.037 0.000 1.398 182 M HN 0.267 nan 8.290 nan 0.000 0.453 183 L N -0.344 120.751 121.223 -0.213 0.000 2.416 183 L HA 0.034 3.637 4.340 -1.228 0.000 0.216 183 L C 2.302 178.824 176.870 -0.581 0.000 1.098 183 L CA 0.358 55.040 54.840 -0.263 0.000 0.840 183 L CB -0.430 41.583 42.059 -0.078 0.000 0.981 183 L HN 0.239 nan 8.230 nan 0.000 0.462 184 K N 1.870 121.766 120.400 -0.840 0.000 2.442 184 K HA -0.156 3.427 4.320 -1.228 0.000 0.199 184 K C 1.924 178.326 176.600 -0.329 0.000 1.044 184 K CA 0.979 56.758 56.287 -0.847 0.000 0.941 184 K CB -0.136 32.041 32.500 -0.539 0.000 0.759 184 K HN 0.518 nan 8.250 nan 0.000 0.472 185 I N -2.607 117.761 120.570 -0.336 0.000 2.830 185 I HA -0.167 3.266 4.170 -1.228 0.000 0.263 185 I C 0.736 176.773 176.117 -0.134 0.000 1.230 185 I CA 0.933 62.066 61.300 -0.279 0.000 1.480 185 I CB -0.348 37.420 38.000 -0.387 0.000 1.095 185 I HN 0.049 nan 8.210 nan 0.000 0.455 186 Y N 1.588 121.931 120.300 0.072 0.000 2.457 186 Y HA 0.111 3.920 4.550 -1.236 0.000 0.263 186 Y C 2.686 178.678 175.900 0.153 0.000 1.164 186 Y CA 0.096 58.276 58.100 0.133 0.000 1.274 186 Y CB 0.042 38.560 38.460 0.097 0.000 1.097 186 Y HN 0.275 nan 8.280 nan 0.000 0.523 187 S N 0.377 116.247 115.700 0.284 0.000 2.465 187 S HA -0.249 3.484 4.470 -1.228 0.000 0.241 187 S C 1.414 176.156 174.600 0.236 0.000 1.000 187 S CA 1.600 59.983 58.200 0.303 0.000 0.964 187 S CB -0.741 62.651 63.200 0.321 0.000 0.763 187 S HN 0.670 nan 8.310 nan 0.000 0.512 188 N N 1.556 120.377 118.700 0.202 0.000 2.515 188 N HA -0.044 3.959 4.740 -1.228 0.000 0.185 188 N C 0.569 176.186 175.510 0.179 0.000 1.109 188 N CA 0.676 53.824 53.050 0.162 0.000 0.903 188 N CB -1.026 37.540 38.487 0.132 0.000 0.969 188 N HN 0.456 nan 8.380 nan 0.000 0.450 189 N N 0.419 119.254 118.700 0.225 0.000 2.696 189 N HA -0.299 3.704 4.740 -1.228 0.000 0.249 189 N C -0.929 174.687 175.510 0.177 0.000 1.090 189 N CA 0.813 53.998 53.050 0.226 0.000 0.716 189 N CB -1.186 37.532 38.487 0.386 0.000 1.020 189 N HN 0.746 nan 8.380 nan 0.000 0.548 190 E N 0.341 120.636 120.200 0.159 0.000 2.415 190 E HA 0.100 3.713 4.350 -1.228 0.000 0.263 190 E C -0.159 176.495 176.600 0.089 0.000 0.995 190 E CA 0.020 56.494 56.400 0.123 0.000 0.915 190 E CB 0.476 30.240 29.700 0.107 0.000 0.951 190 E HN 0.317 nan 8.360 nan 0.000 0.449 191 R N 3.513 124.054 120.500 0.069 0.000 2.854 191 R HA 0.655 4.258 4.340 -1.228 0.000 0.271 191 R C -0.558 175.723 176.300 -0.031 0.000 0.996 191 R CA -0.737 55.378 56.100 0.026 0.000 0.961 191 R CB 1.514 31.854 30.300 0.068 0.000 1.182 191 R HN 0.587 nan 8.270 nan 0.000 0.479 192 I N -2.975 117.536 120.570 -0.098 0.000 3.006 192 I HA 0.406 3.839 4.170 -1.228 0.000 0.306 192 I C -1.133 174.915 176.117 -0.116 0.000 1.250 192 I CA -1.079 60.121 61.300 -0.166 0.000 0.996 192 I CB 2.374 40.130 38.000 -0.407 0.000 1.261 192 I HN 0.419 nan 8.210 nan 0.000 0.442 193 D N 2.766 123.141 120.400 -0.042 0.000 2.358 193 D HA 0.139 4.042 4.640 -1.228 0.000 0.258 193 D C 0.901 177.321 176.300 0.200 0.000 1.223 193 D CA 0.292 54.330 54.000 0.064 0.000 0.886 193 D CB 1.580 42.429 40.800 0.082 0.000 1.120 193 D HN 0.639 nan 8.370 nan 0.000 0.482 194 S N 2.166 118.004 115.700 0.230 0.000 2.407 194 S HA -0.192 3.541 4.470 -1.228 0.000 0.235 194 S C 1.724 176.540 174.600 0.361 0.000 1.036 194 S CA 1.835 60.280 58.200 0.407 0.000 1.013 194 S CB -0.080 63.242 63.200 0.203 0.000 0.820 194 S HN 0.774 nan 8.310 nan 0.000 0.476 195 T N -1.413 113.273 114.554 0.220 0.000 3.145 195 T HA 0.285 3.898 4.350 -1.228 0.000 0.255 195 T C 0.512 175.303 174.700 0.152 0.000 1.039 195 T CA -0.245 61.928 62.100 0.121 0.000 0.928 195 T CB 0.025 68.936 68.868 0.072 0.000 1.029 195 T HN 0.244 nan 8.240 nan 0.000 0.554 196 Q N 1.141 121.116 119.800 0.292 0.000 2.302 196 Q HA 0.510 4.113 4.340 -1.228 0.000 0.332 196 Q C -0.948 175.297 176.000 0.408 0.000 0.913 196 Q CA -0.724 55.237 55.803 0.264 0.000 1.098 196 Q CB 0.086 28.935 28.738 0.185 0.000 1.236 196 Q HN 0.811 nan 8.270 nan 0.000 0.436 197 F N -2.726 117.273 119.950 0.081 0.000 2.878 197 F HA 0.447 4.239 4.527 -1.226 0.000 0.322 197 F C -1.655 174.223 175.800 0.130 0.000 1.154 197 F CA -1.359 56.683 58.000 0.070 0.000 0.896 197 F CB 0.911 39.916 39.000 0.007 0.000 1.313 197 F HN 0.011 nan 8.300 nan 0.000 0.451 198 H N -0.302 118.662 119.070 -0.176 0.000 2.977 198 H HA 0.831 4.650 4.556 -1.227 0.000 0.350 198 H C -2.035 173.276 175.328 -0.029 0.000 1.238 198 H CA -1.178 54.713 56.048 -0.262 0.000 1.124 198 H CB 1.519 31.212 29.762 -0.116 0.000 1.866 198 H HN 0.697 nan 8.280 nan 0.000 0.550 199 V N 1.494 121.422 119.914 0.022 0.000 2.459 199 V HA 0.233 3.616 4.120 -1.228 0.000 0.295 199 V C -0.641 175.522 176.094 0.115 0.000 1.029 199 V CA -0.681 61.652 62.300 0.055 0.000 0.874 199 V CB 1.503 33.375 31.823 0.081 0.000 0.985 199 V HN 0.682 nan 8.190 nan 0.000 0.438 200 D N 3.104 123.564 120.400 0.099 0.000 2.425 200 D HA 0.554 4.457 4.640 -1.228 0.000 0.240 200 D C -0.702 175.670 176.300 0.119 0.000 1.080 200 D CA -0.072 54.023 54.000 0.159 0.000 0.836 200 D CB 2.243 43.143 40.800 0.168 0.000 1.125 200 D HN 0.259 nan 8.370 nan 0.000 0.525 201 V N 1.246 121.233 119.914 0.121 0.000 2.555 201 V HA 0.575 3.958 4.120 -1.228 0.000 0.302 201 V C 0.053 176.208 176.094 0.101 0.000 1.038 201 V CA -0.640 61.694 62.300 0.057 0.000 0.887 201 V CB 1.992 33.796 31.823 -0.031 0.000 0.991 201 V HN 0.488 nan 8.190 nan 0.000 0.434 202 S N 5.512 121.245 115.700 0.054 0.000 2.707 202 S HA 0.706 4.439 4.470 -1.228 0.000 0.312 202 S C -0.796 173.821 174.600 0.027 0.000 1.116 202 S CA -0.604 57.640 58.200 0.074 0.000 1.078 202 S CB 0.413 63.640 63.200 0.045 0.000 0.997 202 S HN 0.673 nan 8.310 nan 0.000 0.477 203 I N 2.682 123.254 120.570 0.003 0.000 2.465 203 I HA 0.899 4.332 4.170 -1.228 0.000 0.291 203 I C -0.333 175.917 176.117 0.223 0.000 1.014 203 I CA -0.605 60.713 61.300 0.029 0.000 1.093 203 I CB 2.020 39.846 38.000 -0.290 0.000 1.267 203 I HN 0.595 nan 8.210 nan 0.000 0.431 204 S N 0.000 115.880 115.700 0.301 0.000 2.498 204 S HA 0.000 3.733 4.470 -1.228 0.000 0.327 204 S CA 0.000 58.323 58.200 0.205 0.000 1.107 204 S CB 0.000 63.252 63.200 0.087 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517