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 3p4f_1_A DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.246 176.094 0.254 0.000 1.182 31 V CA 0.000 62.403 62.300 0.172 0.000 1.235 31 V CB 0.000 31.929 31.823 0.177 0.000 1.184 32 K N 4.681 125.154 120.400 0.121 0.000 2.318 32 K HA 0.730 4.971 4.320 -0.131 0.000 0.249 32 K C -2.691 173.817 176.600 -0.153 0.000 0.942 32 K CA -1.750 54.501 56.287 -0.061 0.000 0.808 32 K CB 2.671 35.110 32.500 -0.101 0.000 1.189 32 K HN 0.435 nan 8.250 nan 0.000 0.428 33 P HA 0.111 nan 4.420 nan 0.000 0.276 33 P C -0.991 176.162 177.300 -0.245 0.000 1.252 33 P CA -0.464 62.437 63.100 -0.333 0.000 0.802 33 P CB 0.466 31.835 31.700 -0.551 0.000 1.035 34 N N -0.137 118.422 118.700 -0.236 0.000 2.644 34 N HA 0.084 4.745 4.740 -0.131 0.000 0.313 34 N C -1.009 174.405 175.510 -0.159 0.000 1.863 34 N CA -0.644 52.309 53.050 -0.162 0.000 0.918 34 N CB -0.942 37.475 38.487 -0.116 0.000 1.320 34 N HN 0.237 nan 8.380 nan 0.000 0.490 35 Y N 1.235 121.477 120.300 -0.097 0.000 2.620 35 Y HA 0.316 4.765 4.550 -0.167 0.000 0.330 35 Y C 0.926 176.870 175.900 0.074 0.000 1.186 35 Y CA 0.222 58.315 58.100 -0.011 0.000 1.467 35 Y CB 0.655 39.065 38.460 -0.084 0.000 1.262 35 Y HN 0.458 nan 8.280 nan 0.000 0.550 36 A N 3.933 126.933 122.820 0.300 0.000 2.449 36 A HA 0.548 4.790 4.320 -0.131 0.000 0.302 36 A C -1.573 176.164 177.584 0.255 0.000 1.048 36 A CA -0.932 51.260 52.037 0.258 0.000 0.708 36 A CB 1.089 20.132 19.000 0.072 0.000 1.274 36 A HN 0.653 nan 8.150 nan 0.000 0.410 37 L N 1.777 123.069 121.223 0.115 0.000 2.534 37 L HA 0.227 4.488 4.340 -0.131 0.000 0.271 37 L C 0.875 177.548 176.870 -0.328 0.000 1.178 37 L CA 0.801 55.420 54.840 -0.368 0.000 0.907 37 L CB 0.124 41.830 42.059 -0.587 0.000 1.164 37 L HN 0.744 nan 8.230 nan 0.000 0.482 38 K N 4.546 124.709 120.400 -0.395 0.000 2.240 38 K HA 0.299 4.540 4.320 -0.131 0.000 0.202 38 K C -0.357 175.662 176.600 -0.968 0.000 1.053 38 K CA 0.857 56.784 56.287 -0.600 0.000 0.973 38 K CB 0.259 32.488 32.500 -0.453 0.000 0.924 38 K HN 0.460 nan 8.250 nan 0.000 0.477 39 F N -0.221 119.598 119.950 -0.219 0.000 2.645 39 F HA 0.337 4.788 4.527 -0.126 0.000 0.310 39 F C -0.431 175.193 175.800 -0.293 0.000 1.102 39 F CA -0.936 56.947 58.000 -0.195 0.000 0.952 39 F CB 2.006 40.939 39.000 -0.111 0.000 1.326 39 F HN -0.406 nan 8.300 nan 0.000 0.456 40 T N 3.074 117.598 114.554 -0.050 0.000 2.840 40 T HA 0.607 4.878 4.350 -0.131 0.000 0.287 40 T C -1.155 173.469 174.700 -0.128 0.000 0.991 40 T CA -0.480 61.527 62.100 -0.155 0.000 0.964 40 T CB 1.049 69.810 68.868 -0.179 0.000 0.954 40 T HN 0.175 nan 8.240 nan 0.000 0.438 41 L N 3.219 124.286 121.223 -0.260 0.000 2.265 41 L HA 0.738 4.999 4.340 -0.131 0.000 0.289 41 L C 0.289 176.960 176.870 -0.331 0.000 1.033 41 L CA -0.534 54.040 54.840 -0.444 0.000 0.814 41 L CB 0.734 42.128 42.059 -1.109 0.000 1.203 41 L HN 0.802 nan 8.230 nan 0.000 0.423 42 A N 1.764 124.536 122.820 -0.080 0.000 2.331 42 A HA 0.843 5.084 4.320 -0.131 0.000 0.320 42 A C 0.622 178.309 177.584 0.171 0.000 1.138 42 A CA 0.364 52.422 52.037 0.036 0.000 0.790 42 A CB 1.339 20.349 19.000 0.017 0.000 1.206 42 A HN 0.822 nan 8.150 nan 0.000 0.470 43 G N 0.540 109.439 108.800 0.165 0.000 4.094 43 G HA2 0.108 3.990 3.960 -0.131 0.000 0.177 43 G HA3 0.108 3.990 3.960 -0.131 0.000 0.177 43 G C 0.109 174.990 174.900 -0.031 0.000 1.135 43 G CA -0.280 44.846 45.100 0.044 0.000 0.922 43 G HN 0.695 nan 8.290 nan 0.000 0.533 44 H N 1.823 120.972 119.070 0.132 0.000 2.815 44 H HA 0.267 4.744 4.556 -0.132 0.000 0.350 44 H C 1.454 176.801 175.328 0.032 0.000 1.080 44 H CA 1.334 57.428 56.048 0.076 0.000 1.433 44 H CB 1.671 31.488 29.762 0.092 0.000 1.432 44 H HN 0.293 nan 8.280 nan 0.000 0.592 45 T N 0.087 114.733 114.554 0.153 0.000 3.040 45 T HA 0.221 4.492 4.350 -0.131 0.000 0.250 45 T C 0.672 175.407 174.700 0.058 0.000 1.058 45 T CA 0.047 62.191 62.100 0.074 0.000 0.988 45 T CB 0.984 69.874 68.868 0.038 0.000 0.993 45 T HN 0.333 nan 8.240 nan 0.000 0.519 46 K N 0.343 120.782 120.400 0.064 0.000 2.439 46 K HA 0.738 4.980 4.320 -0.131 0.000 0.260 46 K C -0.676 175.917 176.600 -0.012 0.000 1.032 46 K CA -1.142 55.156 56.287 0.018 0.000 0.882 46 K CB 1.982 34.484 32.500 0.003 0.000 1.420 46 K HN 0.129 nan 8.250 nan 0.000 0.455 47 A N 1.017 123.814 122.820 -0.038 0.000 2.603 47 A HA 0.060 4.301 4.320 -0.131 0.000 0.235 47 A C 0.048 177.551 177.584 -0.135 0.000 1.035 47 A CA 0.103 52.098 52.037 -0.071 0.000 0.755 47 A CB -0.320 18.640 19.000 -0.067 0.000 0.954 47 A HN 0.331 nan 8.150 nan 0.000 0.511 48 V N 3.551 123.373 119.914 -0.153 0.000 2.498 48 V HA 0.282 4.323 4.120 -0.131 0.000 0.279 48 V C 1.340 177.341 176.094 -0.155 0.000 1.048 48 V CA 0.599 62.762 62.300 -0.229 0.000 0.967 48 V CB 1.153 32.869 31.823 -0.178 0.000 0.988 48 V HN 1.194 nan 8.190 nan 0.000 0.473 49 S N 2.042 117.655 115.700 -0.145 0.000 2.499 49 S HA 0.215 4.606 4.470 -0.131 0.000 0.225 49 S C 0.697 175.304 174.600 0.012 0.000 1.050 49 S CA 0.203 58.365 58.200 -0.064 0.000 0.928 49 S CB 0.484 63.631 63.200 -0.089 0.000 0.803 49 S HN 0.648 nan 8.310 nan 0.000 0.506 50 S N 0.520 116.171 115.700 -0.082 0.000 2.543 50 S HA 0.600 4.992 4.470 -0.131 0.000 0.273 50 S C -1.382 173.102 174.600 -0.192 0.000 1.152 50 S CA -0.482 57.601 58.200 -0.195 0.000 0.910 50 S CB 1.663 64.771 63.200 -0.152 0.000 1.105 50 S HN 0.894 nan 8.310 nan 0.000 0.465 51 V N 2.180 121.933 119.914 -0.268 0.000 2.656 51 V HA 0.864 4.905 4.120 -0.131 0.000 0.307 51 V C -1.191 174.789 176.094 -0.190 0.000 1.051 51 V CA -0.756 61.437 62.300 -0.179 0.000 0.893 51 V CB 1.836 33.547 31.823 -0.186 0.000 0.999 51 V HN 0.711 nan 8.190 nan 0.000 0.426 52 K N 3.736 124.114 120.400 -0.037 0.000 2.501 52 K HA 0.559 4.800 4.320 -0.131 0.000 0.252 52 K C -1.554 175.195 176.600 0.247 0.000 0.934 52 K CA -0.247 56.122 56.287 0.137 0.000 0.797 52 K CB 2.743 35.440 32.500 0.329 0.000 1.270 52 K HN 0.736 nan 8.250 nan 0.000 0.431 53 F N 1.465 121.514 119.950 0.164 0.000 2.394 53 F HA 0.119 4.564 4.527 -0.136 0.000 0.340 53 F C 1.379 176.883 175.800 -0.492 0.000 1.105 53 F CA -0.338 57.622 58.000 -0.067 0.000 1.124 53 F CB 1.253 40.169 39.000 -0.140 0.000 1.145 53 F HN 0.424 nan 8.300 nan 0.000 0.505 54 S N 3.155 118.334 115.700 -0.869 0.000 2.560 54 S HA 0.087 4.479 4.470 -0.131 0.000 0.284 54 S C -1.978 172.268 174.600 -0.591 0.000 1.327 54 S CA -1.106 56.198 58.200 -1.494 0.000 1.055 54 S CB 0.900 63.178 63.200 -1.536 0.000 0.868 54 S HN 0.404 nan 8.310 nan 0.000 0.506 55 P HA -0.141 nan 4.420 nan 0.000 0.220 55 P C 0.904 178.094 177.300 -0.183 0.000 1.144 55 P CA 1.208 64.200 63.100 -0.180 0.000 0.800 55 P CB -0.225 31.431 31.700 -0.072 0.000 0.772 56 N N -1.245 117.332 118.700 -0.204 0.000 2.398 56 N HA 0.044 4.705 4.740 -0.131 0.000 0.188 56 N C 1.349 176.765 175.510 -0.157 0.000 1.122 56 N CA 0.830 53.797 53.050 -0.137 0.000 0.866 56 N CB -1.104 37.335 38.487 -0.079 0.000 0.970 56 N HN 0.167 nan 8.380 nan 0.000 0.462 57 G N 0.145 108.773 108.800 -0.286 0.000 2.212 57 G HA2 -0.341 3.540 3.960 -0.131 0.000 0.266 57 G HA3 -0.341 3.540 3.960 -0.131 0.000 0.266 57 G C 0.923 175.674 174.900 -0.248 0.000 0.978 57 G CA 0.587 45.483 45.100 -0.341 0.000 0.632 57 G HN 0.393 nan 8.290 nan 0.000 0.537 58 E N -0.781 119.212 120.200 -0.346 0.000 2.107 58 E HA 0.039 4.310 4.350 -0.131 0.000 0.191 58 E C 0.888 176.969 176.600 -0.866 0.000 0.982 58 E CA 0.937 56.930 56.400 -0.679 0.000 0.809 58 E CB 0.061 29.173 29.700 -0.980 0.000 0.756 58 E HN 0.751 nan 8.360 nan 0.000 0.459 59 W N -0.070 121.177 121.300 -0.089 0.000 2.799 59 W HA 0.521 5.103 4.660 -0.131 0.000 0.349 59 W C -0.674 175.931 176.519 0.142 0.000 1.100 59 W CA -1.017 56.349 57.345 0.035 0.000 1.174 59 W CB 0.895 30.406 29.460 0.085 0.000 1.427 59 W HN -0.204 nan 8.180 nan 0.000 0.547 60 L N 2.520 124.070 121.223 0.545 0.000 2.333 60 L HA 0.852 5.113 4.340 -0.131 0.000 0.280 60 L C -0.480 176.739 176.870 0.581 0.000 1.004 60 L CA -0.584 54.479 54.840 0.371 0.000 0.820 60 L CB 1.126 43.232 42.059 0.078 0.000 1.247 60 L HN 0.516 nan 8.230 nan 0.000 0.416 61 A N 3.260 126.419 122.820 0.565 0.000 2.317 61 A HA 0.854 5.096 4.320 -0.131 0.000 0.327 61 A C -0.578 177.142 177.584 0.226 0.000 1.178 61 A CA -0.158 52.078 52.037 0.331 0.000 0.817 61 A CB 1.059 20.055 19.000 -0.007 0.000 1.189 61 A HN 0.790 nan 8.150 nan 0.000 0.489 62 S N 0.899 116.755 115.700 0.260 0.000 2.568 62 S HA 0.857 5.249 4.470 -0.131 0.000 0.293 62 S C -0.330 174.350 174.600 0.133 0.000 1.089 62 S CA -0.109 58.228 58.200 0.229 0.000 0.945 62 S CB 1.592 65.082 63.200 0.484 0.000 1.077 62 S HN 1.710 nan 8.310 nan 0.000 0.485 63 S N 0.418 116.106 115.700 -0.019 0.000 2.568 63 S HA 0.876 5.268 4.470 -0.131 0.000 0.293 63 S C -0.581 173.878 174.600 -0.236 0.000 1.089 63 S CA -0.632 57.520 58.200 -0.080 0.000 0.945 63 S CB 1.624 64.780 63.200 -0.073 0.000 1.077 63 S HN 1.188 nan 8.310 nan 0.000 0.485 64 S N 0.122 115.688 115.700 -0.223 0.000 2.607 64 S HA 0.690 5.081 4.470 -0.131 0.000 0.273 64 S C 0.798 175.316 174.600 -0.137 0.000 1.148 64 S CA -0.169 57.859 58.200 -0.288 0.000 0.833 64 S CB 1.065 63.937 63.200 -0.547 0.000 1.130 64 S HN 1.543 nan 8.310 nan 0.000 0.470 65 A N 1.277 124.027 122.820 -0.118 0.000 2.121 65 A HA -0.010 4.231 4.320 -0.131 0.000 0.218 65 A C 1.297 178.859 177.584 -0.038 0.000 1.154 65 A CA 1.831 53.819 52.037 -0.081 0.000 0.679 65 A CB -0.836 18.121 19.000 -0.071 0.000 0.795 65 A HN 0.890 nan 8.150 nan 0.000 0.458 66 D N -0.890 119.508 120.400 -0.004 0.000 2.352 66 D HA -0.053 4.508 4.640 -0.131 0.000 0.232 66 D C 0.573 176.900 176.300 0.046 0.000 1.055 66 D CA 0.496 54.520 54.000 0.040 0.000 0.891 66 D CB -0.544 40.316 40.800 0.100 0.000 0.897 66 D HN 0.508 nan 8.370 nan 0.000 0.529 67 K N -1.499 118.919 120.400 0.029 0.000 3.500 67 K HA -0.178 4.064 4.320 -0.131 0.000 0.313 67 K C -0.190 176.454 176.600 0.074 0.000 1.338 67 K CA 0.766 57.086 56.287 0.055 0.000 0.963 67 K CB -1.875 30.668 32.500 0.071 0.000 1.267 67 K HN 0.324 nan 8.250 nan 0.000 0.448 68 L N 0.776 122.042 121.223 0.072 0.000 2.334 68 L HA 0.619 4.880 4.340 -0.131 0.000 0.270 68 L C 0.316 177.222 176.870 0.060 0.000 1.018 68 L CA -1.262 53.606 54.840 0.048 0.000 0.811 68 L CB 1.244 43.335 42.059 0.053 0.000 1.271 68 L HN -0.046 nan 8.230 nan 0.000 0.443 69 I N 1.306 121.823 120.570 -0.089 0.000 2.441 69 I HA 0.377 4.468 4.170 -0.131 0.000 0.295 69 I C -0.389 175.649 176.117 -0.132 0.000 0.994 69 I CA -0.411 60.808 61.300 -0.136 0.000 1.144 69 I CB 1.649 39.405 38.000 -0.405 0.000 1.314 69 I HN 0.471 nan 8.210 nan 0.000 0.445 70 K N 6.395 126.776 120.400 -0.031 0.000 2.378 70 K HA 0.624 4.865 4.320 -0.131 0.000 0.252 70 K C -1.329 175.087 176.600 -0.306 0.000 0.931 70 K CA -0.838 55.319 56.287 -0.218 0.000 0.794 70 K CB 2.591 34.940 32.500 -0.252 0.000 1.181 70 K HN 0.324 nan 8.250 nan 0.000 0.425 71 I N 2.227 122.457 120.570 -0.567 0.000 2.404 71 I HA 0.414 4.505 4.170 -0.131 0.000 0.293 71 I C -0.869 174.942 176.117 -0.509 0.000 0.992 71 I CA -0.779 60.301 61.300 -0.366 0.000 1.149 71 I CB 0.592 38.357 38.000 -0.392 0.000 1.315 71 I HN 0.577 nan 8.210 nan 0.000 0.446 72 W N 2.978 124.363 121.300 0.141 0.000 2.950 72 W HA 0.664 5.249 4.660 -0.125 0.000 0.340 72 W C 0.471 177.196 176.519 0.343 0.000 1.139 72 W CA -1.079 56.374 57.345 0.179 0.000 1.188 72 W CB 1.209 30.753 29.460 0.139 0.000 1.426 72 W HN 0.651 nan 8.180 nan 0.000 0.531 73 G N 0.580 109.663 108.800 0.472 0.000 2.343 73 G HA2 0.386 4.268 3.960 -0.131 0.000 0.254 73 G HA3 0.386 4.268 3.960 -0.131 0.000 0.254 73 G C 0.732 175.698 174.900 0.110 0.000 1.277 73 G CA 0.136 45.368 45.100 0.219 0.000 0.909 73 G HN 0.810 nan 8.290 nan 0.000 0.502 74 A N 2.572 125.375 122.820 -0.028 0.000 2.067 74 A HA 0.028 4.270 4.320 -0.131 0.000 0.219 74 A C 1.647 179.098 177.584 -0.221 0.000 1.158 74 A CA 1.086 53.109 52.037 -0.023 0.000 0.661 74 A CB -0.216 18.724 19.000 -0.099 0.000 0.801 74 A HN 0.782 nan 8.150 nan 0.000 0.452 75 Y N -0.250 120.044 120.300 -0.010 0.000 2.441 75 Y HA 0.029 4.499 4.550 -0.133 0.000 0.288 75 Y C 1.881 177.705 175.900 -0.128 0.000 1.118 75 Y CA 0.616 58.686 58.100 -0.049 0.000 1.215 75 Y CB 0.218 38.626 38.460 -0.088 0.000 1.118 75 Y HN 0.488 nan 8.280 nan 0.000 0.547 76 D N -2.046 118.242 120.400 -0.187 0.000 2.417 76 D HA 0.179 4.741 4.640 -0.131 0.000 0.207 76 D C 1.784 177.450 176.300 -1.056 0.000 1.075 76 D CA 0.732 54.313 54.000 -0.698 0.000 0.851 76 D CB 0.059 40.695 40.800 -0.274 0.000 0.976 76 D HN 0.254 nan 8.370 nan 0.000 0.505 77 G N 0.218 108.741 108.800 -0.461 0.000 2.168 77 G HA2 -0.336 3.545 3.960 -0.131 0.000 0.263 77 G HA3 -0.336 3.545 3.960 -0.131 0.000 0.263 77 G C 0.353 175.305 174.900 0.086 0.000 0.977 77 G CA 0.434 45.413 45.100 -0.203 0.000 0.659 77 G HN 0.527 nan 8.290 nan 0.000 0.533 78 K N -0.119 120.324 120.400 0.071 0.000 2.447 78 K HA 0.391 4.633 4.320 -0.131 0.000 0.281 78 K C 0.399 177.196 176.600 0.329 0.000 1.031 78 K CA -0.331 56.066 56.287 0.184 0.000 1.019 78 K CB -0.336 32.225 32.500 0.102 0.000 0.918 78 K HN 0.955 nan 8.250 nan 0.000 0.476 79 F N 3.353 123.431 119.950 0.214 0.000 2.572 79 F HA 0.220 4.668 4.527 -0.132 0.000 0.370 79 F C 1.199 176.939 175.800 -0.100 0.000 1.103 79 F CA 0.076 58.047 58.000 -0.049 0.000 1.286 79 F CB 1.203 40.085 39.000 -0.196 0.000 1.105 79 F HN 0.878 nan 8.300 nan 0.000 0.583 80 E N 3.984 123.512 120.200 -1.120 0.000 2.182 80 E HA 0.205 4.476 4.350 -0.131 0.000 0.195 80 E C -0.682 175.192 176.600 -1.211 0.000 0.933 80 E CA 0.722 56.612 56.400 -0.848 0.000 0.940 80 E CB 0.220 29.607 29.700 -0.521 0.000 0.945 80 E HN 0.655 nan 8.360 nan 0.000 0.477 81 K N -1.713 117.867 120.400 -1.368 0.000 2.548 81 K HA 0.532 4.774 4.320 -0.131 0.000 0.282 81 K C -1.333 174.926 176.600 -0.569 0.000 1.006 81 K CA -0.868 54.898 56.287 -0.867 0.000 0.892 81 K CB 1.596 33.799 32.500 -0.494 0.000 1.499 81 K HN -0.110 nan 8.250 nan 0.000 0.433 82 T N 1.509 115.953 114.554 -0.183 0.000 2.797 82 T HA 0.500 4.772 4.350 -0.131 0.000 0.279 82 T C -0.475 174.092 174.700 -0.221 0.000 0.991 82 T CA -0.625 61.400 62.100 -0.125 0.000 0.979 82 T CB 0.438 69.295 68.868 -0.018 0.000 0.943 82 T HN 0.395 nan 8.240 nan 0.000 0.444 83 I N 3.418 123.801 120.570 -0.312 0.000 2.389 83 I HA 0.420 4.511 4.170 -0.131 0.000 0.288 83 I C 0.162 176.000 176.117 -0.466 0.000 0.999 83 I CA -0.430 60.586 61.300 -0.473 0.000 1.129 83 I CB 1.475 39.032 38.000 -0.738 0.000 1.288 83 I HN 0.662 nan 8.210 nan 0.000 0.444 84 S N 3.111 118.630 115.700 -0.302 0.000 2.632 84 S HA 0.934 5.325 4.470 -0.131 0.000 0.289 84 S C 0.241 174.923 174.600 0.137 0.000 1.115 84 S CA -0.062 58.084 58.200 -0.091 0.000 0.889 84 S CB 2.381 65.564 63.200 -0.028 0.000 1.116 84 S HN 0.954 nan 8.310 nan 0.000 0.486 85 G N -0.096 108.830 108.800 0.210 0.000 3.611 85 G HA2 -0.024 3.857 3.960 -0.131 0.000 0.217 85 G HA3 -0.024 3.857 3.960 -0.131 0.000 0.217 85 G C -0.257 174.724 174.900 0.135 0.000 1.023 85 G CA -0.607 44.630 45.100 0.229 0.000 0.887 85 G HN 0.747 nan 8.290 nan 0.000 0.420 86 H N 1.495 120.713 119.070 0.247 0.000 2.928 86 H HA 0.256 4.733 4.556 -0.131 0.000 0.338 86 H C 1.167 176.543 175.328 0.080 0.000 1.047 86 H CA 0.781 56.915 56.048 0.144 0.000 1.435 86 H CB 1.431 31.284 29.762 0.151 0.000 1.428 86 H HN 0.293 nan 8.280 nan 0.000 0.590 87 K N 2.322 122.841 120.400 0.197 0.000 2.243 87 K HA 0.133 4.375 4.320 -0.131 0.000 0.201 87 K C 0.425 177.077 176.600 0.086 0.000 1.051 87 K CA 0.669 57.023 56.287 0.111 0.000 0.970 87 K CB 0.526 33.078 32.500 0.087 0.000 0.755 87 K HN 0.342 nan 8.250 nan 0.000 0.465 88 L N -1.499 119.774 121.223 0.083 0.000 2.194 88 L HA 0.410 4.671 4.340 -0.131 0.000 0.248 88 L C 0.487 177.345 176.870 -0.020 0.000 1.071 88 L CA -1.389 53.464 54.840 0.020 0.000 0.901 88 L CB 0.962 43.023 42.059 0.003 0.000 1.497 88 L HN -0.053 nan 8.230 nan 0.000 0.442 89 G N 0.241 108.996 108.800 -0.075 0.000 2.554 89 G HA2 0.431 4.312 3.960 -0.131 0.000 0.238 89 G HA3 0.431 4.312 3.960 -0.131 0.000 0.238 89 G C -0.601 174.196 174.900 -0.171 0.000 1.259 89 G CA -0.267 44.768 45.100 -0.109 0.000 0.843 89 G HN 0.344 nan 8.290 nan 0.000 0.582 90 I N 0.527 120.996 120.570 -0.169 0.000 2.377 90 I HA 0.189 4.280 4.170 -0.131 0.000 0.293 90 I C 0.907 176.918 176.117 -0.177 0.000 0.987 90 I CA -0.428 60.748 61.300 -0.207 0.000 1.185 90 I CB 2.138 40.035 38.000 -0.172 0.000 1.341 90 I HN 0.430 nan 8.210 nan 0.000 0.455 91 S N 2.134 117.717 115.700 -0.196 0.000 2.492 91 S HA 0.106 4.498 4.470 -0.131 0.000 0.218 91 S C 0.019 174.533 174.600 -0.142 0.000 1.016 91 S CA 0.284 58.338 58.200 -0.244 0.000 0.916 91 S CB -0.021 62.916 63.200 -0.438 0.000 0.791 91 S HN 0.743 nan 8.310 nan 0.000 0.513 92 D N -0.690 119.674 120.400 -0.062 0.000 2.623 92 D HA 0.527 5.088 4.640 -0.131 0.000 0.241 92 D C -1.727 174.595 176.300 0.036 0.000 1.241 92 D CA -0.289 53.746 54.000 0.059 0.000 0.788 92 D CB 2.160 43.049 40.800 0.148 0.000 1.413 92 D HN -0.073 nan 8.370 nan 0.000 0.429 93 V N 0.527 120.469 119.914 0.047 0.000 2.971 93 V HA 0.967 5.008 4.120 -0.131 0.000 0.309 93 V C -1.560 174.579 176.094 0.075 0.000 1.130 93 V CA -0.109 62.207 62.300 0.027 0.000 0.964 93 V CB 1.740 33.528 31.823 -0.057 0.000 1.029 93 V HN 0.880 nan 8.190 nan 0.000 0.427 94 A N 4.237 127.119 122.820 0.103 0.000 2.574 94 A HA 0.808 5.049 4.320 -0.131 0.000 0.297 94 A C -1.890 175.877 177.584 0.306 0.000 1.062 94 A CA -0.585 51.607 52.037 0.258 0.000 0.686 94 A CB 1.166 20.380 19.000 0.355 0.000 1.285 94 A HN 0.846 nan 8.150 nan 0.000 0.403 95 W N 1.411 122.901 121.300 0.318 0.000 2.375 95 W HA 0.539 5.120 4.660 -0.132 0.000 0.336 95 W C 1.055 177.552 176.519 -0.036 0.000 1.160 95 W CA 0.339 57.793 57.345 0.182 0.000 1.266 95 W CB 1.672 31.205 29.460 0.121 0.000 1.195 95 W HN 0.862 nan 8.180 nan 0.000 0.599 96 S N 0.104 115.675 115.700 -0.214 0.000 2.632 96 S HA 0.204 4.595 4.470 -0.131 0.000 0.267 96 S C 0.872 175.366 174.600 -0.175 0.000 1.276 96 S CA -0.458 57.281 58.200 -0.769 0.000 0.998 96 S CB 1.428 64.055 63.200 -0.955 0.000 0.953 96 S HN 0.438 nan 8.310 nan 0.000 0.547 97 S N 1.262 116.865 115.700 -0.162 0.000 2.383 97 S HA -0.125 4.266 4.470 -0.131 0.000 0.229 97 S C 1.369 175.950 174.600 -0.030 0.000 1.030 97 S CA 1.544 59.715 58.200 -0.049 0.000 1.002 97 S CB -0.644 62.533 63.200 -0.039 0.000 0.829 97 S HN 0.958 nan 8.310 nan 0.000 0.467 98 D N 0.380 120.758 120.400 -0.037 0.000 2.349 98 D HA 0.102 4.664 4.640 -0.131 0.000 0.224 98 D C 0.404 176.728 176.300 0.040 0.000 1.029 98 D CA 0.527 54.526 54.000 -0.001 0.000 0.879 98 D CB -0.472 40.327 40.800 -0.001 0.000 0.906 98 D HN 0.150 nan 8.370 nan 0.000 0.528 99 S N -0.810 114.936 115.700 0.077 0.000 3.382 99 S HA -0.196 4.196 4.470 -0.131 0.000 0.293 99 S C 0.823 175.621 174.600 0.331 0.000 1.262 99 S CA 0.743 59.057 58.200 0.191 0.000 0.969 99 S CB -1.816 61.388 63.200 0.006 0.000 1.136 99 S HN 0.445 nan 8.310 nan 0.000 0.635 100 N N 0.249 119.065 118.700 0.193 0.000 2.415 100 N HA 0.286 4.947 4.740 -0.131 0.000 0.174 100 N C 0.471 176.056 175.510 0.125 0.000 1.048 100 N CA 0.670 53.808 53.050 0.148 0.000 0.895 100 N CB 0.164 38.697 38.487 0.077 0.000 1.036 100 N HN 0.526 nan 8.380 nan 0.000 0.449 101 L N 0.397 121.674 121.223 0.090 0.000 2.301 101 L HA 0.605 4.866 4.340 -0.131 0.000 0.264 101 L C -0.644 176.283 176.870 0.096 0.000 1.016 101 L CA -0.818 54.076 54.840 0.091 0.000 0.821 101 L CB 2.092 44.218 42.059 0.113 0.000 1.346 101 L HN -0.257 nan 8.230 nan 0.000 0.429 102 L N 1.228 122.571 121.223 0.201 0.000 2.409 102 L HA 0.693 4.955 4.340 -0.131 0.000 0.262 102 L C -0.971 176.158 176.870 0.431 0.000 0.992 102 L CA -0.822 54.140 54.840 0.204 0.000 0.817 102 L CB 2.666 44.638 42.059 -0.145 0.000 1.350 102 L HN 0.281 nan 8.230 nan 0.000 0.411 103 V N 1.410 121.522 119.914 0.331 0.000 2.628 103 V HA 0.791 4.832 4.120 -0.131 0.000 0.306 103 V C -0.487 175.717 176.094 0.183 0.000 1.045 103 V CA -0.116 62.258 62.300 0.123 0.000 0.905 103 V CB 2.259 33.923 31.823 -0.264 0.000 0.997 103 V HN 0.891 nan 8.190 nan 0.000 0.436 104 S N 4.979 120.834 115.700 0.258 0.000 2.542 104 S HA 0.920 5.312 4.470 -0.131 0.000 0.293 104 S C -0.512 174.151 174.600 0.106 0.000 1.089 104 S CA -0.369 57.973 58.200 0.236 0.000 0.961 104 S CB 1.909 65.375 63.200 0.443 0.000 1.062 104 S HN 1.574 nan 8.310 nan 0.000 0.483 105 A N 1.344 124.156 122.820 -0.013 0.000 2.287 105 A HA 0.796 5.038 4.320 -0.131 0.000 0.317 105 A C -0.061 177.417 177.584 -0.177 0.000 1.220 105 A CA -0.638 51.365 52.037 -0.057 0.000 0.835 105 A CB 1.038 20.038 19.000 -0.001 0.000 1.180 105 A HN 0.813 nan 8.150 nan 0.000 0.500 106 S N 0.799 116.368 115.700 -0.219 0.000 2.607 106 S HA 0.412 4.803 4.470 -0.131 0.000 0.303 106 S C 0.245 174.799 174.600 -0.078 0.000 1.086 106 S CA -0.463 57.573 58.200 -0.272 0.000 0.995 106 S CB 1.271 64.155 63.200 -0.528 0.000 1.084 106 S HN 0.635 nan 8.310 nan 0.000 0.507 107 D N 1.193 121.532 120.400 -0.101 0.000 2.310 107 D HA -0.048 4.513 4.640 -0.131 0.000 0.212 107 D C 1.158 177.548 176.300 0.149 0.000 0.965 107 D CA 0.940 54.927 54.000 -0.023 0.000 0.879 107 D CB -0.037 40.585 40.800 -0.297 0.000 0.921 107 D HN 0.712 nan 8.370 nan 0.000 0.510 108 D N 0.423 120.871 120.400 0.078 0.000 2.371 108 D HA -0.129 4.432 4.640 -0.131 0.000 0.234 108 D C 0.326 176.700 176.300 0.123 0.000 1.049 108 D CA 0.324 54.391 54.000 0.113 0.000 0.907 108 D CB -0.208 40.672 40.800 0.134 0.000 0.891 108 D HN 0.099 nan 8.370 nan 0.000 0.531 109 K N -1.869 118.612 120.400 0.135 0.000 3.553 109 K HA -0.172 4.069 4.320 -0.131 0.000 0.303 109 K C 0.244 176.935 176.600 0.152 0.000 1.327 109 K CA 1.358 57.732 56.287 0.146 0.000 0.983 109 K CB -2.493 30.086 32.500 0.132 0.000 1.275 109 K HN 0.571 nan 8.250 nan 0.000 0.453 110 T N -1.508 113.115 114.554 0.115 0.000 2.940 110 T HA 0.775 5.046 4.350 -0.131 0.000 0.288 110 T C -0.201 174.530 174.700 0.052 0.000 1.045 110 T CA -1.122 61.018 62.100 0.066 0.000 1.018 110 T CB 1.884 70.778 68.868 0.042 0.000 1.151 110 T HN 0.069 nan 8.240 nan 0.000 0.529 111 L N 0.272 121.434 121.223 -0.102 0.000 2.319 111 L HA 0.719 4.980 4.340 -0.131 0.000 0.267 111 L C -0.053 176.713 176.870 -0.173 0.000 1.011 111 L CA -0.840 53.934 54.840 -0.110 0.000 0.818 111 L CB 1.968 43.815 42.059 -0.353 0.000 1.316 111 L HN 0.691 nan 8.230 nan 0.000 0.432 112 K N 1.601 121.906 120.400 -0.157 0.000 2.482 112 K HA 0.623 4.864 4.320 -0.131 0.000 0.251 112 K C -1.425 174.795 176.600 -0.634 0.000 0.936 112 K CA -0.479 55.467 56.287 -0.569 0.000 0.791 112 K CB 2.318 34.181 32.500 -1.062 0.000 1.213 112 K HN 0.380 nan 8.250 nan 0.000 0.428 113 I N 2.278 122.499 120.570 -0.582 0.000 2.365 113 I HA 0.338 4.429 4.170 -0.131 0.000 0.291 113 I C -0.858 175.020 176.117 -0.399 0.000 1.004 113 I CA -0.465 60.655 61.300 -0.300 0.000 1.311 113 I CB 0.612 38.541 38.000 -0.117 0.000 1.401 113 I HN 0.397 nan 8.210 nan 0.000 0.491 114 W N 4.387 125.679 121.300 -0.013 0.000 2.736 114 W HA 0.346 4.928 4.660 -0.130 0.000 0.335 114 W C -0.271 176.227 176.519 -0.036 0.000 1.059 114 W CA -0.648 56.667 57.345 -0.050 0.000 1.226 114 W CB 0.933 30.338 29.460 -0.092 0.000 1.416 114 W HN 0.333 nan 8.180 nan 0.000 0.505 115 D N 1.677 122.194 120.400 0.195 0.000 2.280 115 D HA 0.126 4.687 4.640 -0.131 0.000 0.243 115 D C 0.765 177.101 176.300 0.060 0.000 1.129 115 D CA 0.007 54.067 54.000 0.100 0.000 0.848 115 D CB 2.163 42.999 40.800 0.060 0.000 1.107 115 D HN 0.230 nan 8.370 nan 0.000 0.471 116 V N 3.674 123.594 119.914 0.011 0.000 2.270 116 V HA -0.233 3.809 4.120 -0.131 0.000 0.245 116 V C 2.463 178.482 176.094 -0.124 0.000 1.043 116 V CA 1.591 63.839 62.300 -0.087 0.000 1.014 116 V CB -0.509 31.278 31.823 -0.059 0.000 0.645 116 V HN 0.583 nan 8.190 nan 0.000 0.447 117 S N 0.854 116.507 115.700 -0.078 0.000 2.374 117 S HA -0.215 4.176 4.470 -0.131 0.000 0.227 117 S C 2.140 176.692 174.600 -0.079 0.000 1.037 117 S CA 1.931 60.080 58.200 -0.085 0.000 1.024 117 S CB -0.357 62.823 63.200 -0.033 0.000 0.861 117 S HN 0.821 nan 8.310 nan 0.000 0.456 118 S N -0.093 115.580 115.700 -0.045 0.000 2.441 118 S HA 0.395 4.786 4.470 -0.131 0.000 0.224 118 S C 1.677 176.254 174.600 -0.039 0.000 1.043 118 S CA 0.796 58.976 58.200 -0.033 0.000 0.948 118 S CB -0.133 63.063 63.200 -0.006 0.000 0.810 118 S HN 0.882 nan 8.310 nan 0.000 0.504 119 G N 1.157 109.940 108.800 -0.028 0.000 2.175 119 G HA2 -0.220 3.661 3.960 -0.131 0.000 0.244 119 G HA3 -0.220 3.661 3.960 -0.131 0.000 0.244 119 G C -0.130 174.841 174.900 0.118 0.000 0.982 119 G CA 0.071 45.152 45.100 -0.031 0.000 0.641 119 G HN 0.600 nan 8.290 nan 0.000 0.527 120 K N -0.004 120.474 120.400 0.130 0.000 2.218 120 K HA 0.468 4.709 4.320 -0.131 0.000 0.276 120 K C 0.629 177.347 176.600 0.196 0.000 1.022 120 K CA -0.207 56.167 56.287 0.145 0.000 0.946 120 K CB 1.443 33.974 32.500 0.052 0.000 1.000 120 K HN 0.279 nan 8.250 nan 0.000 0.468 121 C N 5.513 124.844 119.300 0.053 0.000 2.540 121 C HA 0.176 4.557 4.460 -0.131 0.000 0.377 121 C C 1.675 176.520 174.990 -0.241 0.000 1.274 121 C CA -0.541 58.263 59.018 -0.357 0.000 1.718 121 C CB -1.619 25.742 27.740 -0.630 0.000 2.391 121 C HN 0.851 nan 8.230 nan 0.000 0.565 122 L N 4.154 125.246 121.223 -0.219 0.000 2.095 122 L HA 0.150 4.412 4.340 -0.131 0.000 0.204 122 L C 1.113 177.886 176.870 -0.161 0.000 1.080 122 L CA 1.215 55.976 54.840 -0.131 0.000 0.759 122 L CB -0.416 41.603 42.059 -0.065 0.000 0.914 122 L HN 0.603 nan 8.230 nan 0.000 0.439 123 K N -0.517 119.737 120.400 -0.243 0.000 2.536 123 K HA 0.428 4.670 4.320 -0.131 0.000 0.269 123 K C -1.111 175.292 176.600 -0.329 0.000 0.965 123 K CA -0.378 55.775 56.287 -0.224 0.000 0.860 123 K CB 2.231 34.639 32.500 -0.154 0.000 1.423 123 K HN -0.312 nan 8.250 nan 0.000 0.438 124 T N 1.939 116.333 114.554 -0.267 0.000 2.791 124 T HA 0.366 4.637 4.350 -0.131 0.000 0.288 124 T C -0.524 174.032 174.700 -0.240 0.000 0.999 124 T CA -0.629 61.301 62.100 -0.283 0.000 0.952 124 T CB 0.476 69.207 68.868 -0.230 0.000 0.938 124 T HN 0.110 nan 8.240 nan 0.000 0.444 125 L N 4.407 125.410 121.223 -0.367 0.000 2.283 125 L HA 0.403 4.664 4.340 -0.131 0.000 0.287 125 L C 0.361 176.999 176.870 -0.387 0.000 1.073 125 L CA 0.177 54.679 54.840 -0.563 0.000 0.822 125 L CB 0.126 41.436 42.059 -1.249 0.000 1.186 125 L HN 0.439 nan 8.230 nan 0.000 0.436 126 K N 2.145 122.540 120.400 -0.009 0.000 2.323 126 K HA 0.763 5.004 4.320 -0.131 0.000 0.259 126 K C 0.538 177.359 176.600 0.368 0.000 0.947 126 K CA -0.237 56.142 56.287 0.153 0.000 0.819 126 K CB 2.109 34.660 32.500 0.085 0.000 1.109 126 K HN 0.673 nan 8.250 nan 0.000 0.429 127 G N 1.333 110.350 108.800 0.362 0.000 4.094 127 G HA2 -0.058 3.823 3.960 -0.131 0.000 0.177 127 G HA3 -0.058 3.823 3.960 -0.131 0.000 0.177 127 G C -0.318 174.629 174.900 0.078 0.000 1.135 127 G CA -0.328 44.880 45.100 0.180 0.000 0.922 127 G HN 0.503 nan 8.290 nan 0.000 0.533 128 H N 1.813 121.026 119.070 0.238 0.000 2.815 128 H HA 0.317 4.795 4.556 -0.131 0.000 0.350 128 H C 1.163 176.549 175.328 0.096 0.000 1.080 128 H CA 1.149 57.290 56.048 0.155 0.000 1.433 128 H CB 1.716 31.593 29.762 0.192 0.000 1.432 128 H HN 0.315 nan 8.280 nan 0.000 0.592 129 S N 1.919 117.744 115.700 0.208 0.000 2.572 129 S HA 0.090 4.481 4.470 -0.131 0.000 0.228 129 S C 0.584 175.217 174.600 0.054 0.000 0.963 129 S CA -0.471 57.791 58.200 0.103 0.000 0.939 129 S CB 0.213 63.450 63.200 0.062 0.000 0.804 129 S HN 0.573 nan 8.310 nan 0.000 0.480 130 N N -0.163 118.576 118.700 0.065 0.000 3.116 130 N HA 0.282 4.943 4.740 -0.131 0.000 0.244 130 N C -1.842 173.674 175.510 0.009 0.000 1.485 130 N CA -0.748 52.258 53.050 -0.073 0.000 0.884 130 N CB 0.511 38.945 38.487 -0.088 0.000 1.415 130 N HN 0.024 nan 8.380 nan 0.000 0.524 131 Y N -0.036 120.262 120.300 -0.002 0.000 2.969 131 Y HA -0.023 4.449 4.550 -0.131 0.000 0.339 131 Y C 0.770 176.675 175.900 0.007 0.000 1.272 131 Y CA -0.117 57.952 58.100 -0.052 0.000 1.577 131 Y CB -0.371 37.948 38.460 -0.235 0.000 1.234 131 Y HN 0.009 nan 8.280 nan 0.000 0.590 132 V N 5.793 125.785 119.914 0.131 0.000 2.406 132 V HA 0.030 4.072 4.120 -0.131 0.000 0.272 132 V C 0.635 176.816 176.094 0.145 0.000 1.043 132 V CA -0.316 62.002 62.300 0.030 0.000 0.915 132 V CB 0.428 32.243 31.823 -0.013 0.000 0.988 132 V HN 0.869 nan 8.190 nan 0.000 0.466 133 F N 4.111 124.088 119.950 0.046 0.000 2.274 133 F HA 0.161 4.609 4.527 -0.132 0.000 0.288 133 F C 1.187 177.037 175.800 0.082 0.000 1.069 133 F CA 0.476 58.531 58.000 0.093 0.000 1.343 133 F CB 0.585 39.677 39.000 0.153 0.000 1.089 133 F HN 0.602 nan 8.300 nan 0.000 0.517 134 C N -0.533 118.911 119.300 0.240 0.000 2.889 134 C HA 0.804 5.186 4.460 -0.131 0.000 0.307 134 C C -0.503 174.594 174.990 0.178 0.000 1.251 134 C CA -1.432 57.709 59.018 0.204 0.000 1.593 134 C CB 0.706 28.599 27.740 0.255 0.000 2.104 134 C HN 0.556 nan 8.230 nan 0.000 0.476 135 C N 1.190 120.610 119.300 0.200 0.000 3.285 135 C HA 0.908 5.290 4.460 -0.131 0.000 0.325 135 C C -1.545 173.586 174.990 0.234 0.000 1.304 135 C CA -0.303 58.820 59.018 0.175 0.000 1.319 135 C CB 1.200 28.994 27.740 0.091 0.000 1.640 135 C HN 1.110 nan 8.230 nan 0.000 0.477 136 N N -0.070 118.767 118.700 0.229 0.000 2.815 136 N HA 0.534 5.195 4.740 -0.131 0.000 0.253 136 N C -1.839 173.879 175.510 0.346 0.000 1.202 136 N CA -0.300 52.956 53.050 0.343 0.000 0.925 136 N CB 1.610 40.358 38.487 0.435 0.000 1.622 136 N HN 0.760 nan 8.380 nan 0.000 0.497 137 F N 1.218 121.347 119.950 0.299 0.000 2.378 137 F HA 0.346 4.794 4.527 -0.132 0.000 0.325 137 F C 1.382 177.212 175.800 0.048 0.000 1.097 137 F CA -0.579 57.529 58.000 0.180 0.000 1.079 137 F CB 0.862 39.940 39.000 0.131 0.000 1.240 137 F HN 0.419 nan 8.300 nan 0.000 0.519 138 N N 2.013 120.595 118.700 -0.197 0.000 2.434 138 N HA 0.248 4.909 4.740 -0.131 0.000 0.266 138 N C -2.428 172.962 175.510 -0.200 0.000 1.223 138 N CA -1.930 50.693 53.050 -0.711 0.000 0.972 138 N CB 0.141 37.735 38.487 -1.488 0.000 1.207 138 N HN 0.138 nan 8.380 nan 0.000 0.525 139 P HA -0.185 nan 4.420 nan 0.000 0.216 139 P C 1.337 178.604 177.300 -0.055 0.000 1.150 139 P CA 1.693 64.759 63.100 -0.056 0.000 0.843 139 P CB 0.196 31.868 31.700 -0.047 0.000 0.787 140 Q N -0.804 118.945 119.800 -0.084 0.000 2.224 140 Q HA -0.085 4.176 4.340 -0.131 0.000 0.203 140 Q C 0.267 176.249 176.000 -0.030 0.000 0.970 140 Q CA 1.255 57.026 55.803 -0.053 0.000 0.865 140 Q CB -0.159 28.545 28.738 -0.057 0.000 0.922 140 Q HN -0.007 nan 8.270 nan 0.000 0.445 141 S N 0.627 116.321 115.700 -0.010 0.000 3.482 141 S HA -0.154 4.237 4.470 -0.131 0.000 0.294 141 S C 0.456 175.155 174.600 0.164 0.000 1.244 141 S CA 0.791 59.050 58.200 0.099 0.000 0.911 141 S CB -1.899 61.243 63.200 -0.097 0.000 1.070 141 S HN 0.780 nan 8.310 nan 0.000 0.614 142 N N 0.719 119.467 118.700 0.080 0.000 2.373 142 N HA 0.147 4.808 4.740 -0.131 0.000 0.181 142 N C 0.269 175.839 175.510 0.099 0.000 1.082 142 N CA 0.194 53.293 53.050 0.082 0.000 0.885 142 N CB 0.181 38.689 38.487 0.035 0.000 0.977 142 N HN 0.561 nan 8.380 nan 0.000 0.462 143 L N 0.550 121.821 121.223 0.080 0.000 2.354 143 L HA 0.590 4.852 4.340 -0.131 0.000 0.264 143 L C -0.730 176.228 176.870 0.147 0.000 1.008 143 L CA -0.941 53.963 54.840 0.106 0.000 0.819 143 L CB 2.547 44.647 42.059 0.069 0.000 1.339 143 L HN -0.144 nan 8.230 nan 0.000 0.420 144 I N 1.513 122.219 120.570 0.227 0.000 2.545 144 I HA 0.454 4.545 4.170 -0.131 0.000 0.292 144 I C -0.916 175.473 176.117 0.454 0.000 1.040 144 I CA -0.802 60.619 61.300 0.201 0.000 1.068 144 I CB 2.541 40.476 38.000 -0.108 0.000 1.251 144 I HN 0.166 nan 8.210 nan 0.000 0.424 145 V N 5.718 125.893 119.914 0.435 0.000 2.459 145 V HA 0.735 4.776 4.120 -0.131 0.000 0.295 145 V C -0.323 175.922 176.094 0.251 0.000 1.029 145 V CA -0.007 62.439 62.300 0.244 0.000 0.874 145 V CB 1.975 33.700 31.823 -0.164 0.000 0.985 145 V HN 0.870 nan 8.190 nan 0.000 0.438 146 S N 4.412 120.301 115.700 0.316 0.000 2.570 146 S HA 0.944 5.335 4.470 -0.131 0.000 0.286 146 S C -0.379 174.381 174.600 0.267 0.000 1.099 146 S CA -0.209 58.192 58.200 0.336 0.000 0.913 146 S CB 1.940 65.467 63.200 0.545 0.000 1.085 146 S HN 1.357 nan 8.310 nan 0.000 0.480 147 G N -0.031 108.873 108.800 0.174 0.000 2.571 147 G HA2 0.689 4.570 3.960 -0.131 0.000 0.304 147 G HA3 0.689 4.570 3.960 -0.131 0.000 0.304 147 G C -1.002 173.898 174.900 -0.000 0.000 1.314 147 G CA -0.587 44.569 45.100 0.092 0.000 0.975 147 G HN 1.131 nan 8.290 nan 0.000 0.485 148 S N 0.260 115.918 115.700 -0.070 0.000 2.651 148 S HA 0.563 4.954 4.470 -0.131 0.000 0.279 148 S C 0.102 174.711 174.600 0.015 0.000 1.148 148 S CA -0.570 57.574 58.200 -0.093 0.000 0.837 148 S CB 1.127 64.004 63.200 -0.538 0.000 1.138 148 S HN 0.331 nan 8.310 nan 0.000 0.478 149 F N 1.925 121.825 119.950 -0.083 0.000 2.365 149 F HA 0.024 4.472 4.527 -0.132 0.000 0.300 149 F C 2.028 177.783 175.800 -0.075 0.000 1.090 149 F CA 1.720 59.668 58.000 -0.086 0.000 1.408 149 F CB -0.151 38.834 39.000 -0.024 0.000 1.060 149 F HN 0.789 nan 8.300 nan 0.000 0.534 150 D N -0.085 120.381 120.400 0.111 0.000 2.390 150 D HA -0.178 4.383 4.640 -0.131 0.000 0.235 150 D C 0.470 176.801 176.300 0.051 0.000 1.040 150 D CA 0.833 54.883 54.000 0.084 0.000 0.923 150 D CB -0.802 40.081 40.800 0.139 0.000 0.886 150 D HN 0.542 nan 8.370 nan 0.000 0.532 151 E N -1.710 118.493 120.200 0.006 0.000 3.927 151 E HA -0.201 4.070 4.350 -0.131 0.000 0.330 151 E C -0.187 176.435 176.600 0.036 0.000 0.751 151 E CA 0.876 57.272 56.400 -0.007 0.000 1.254 151 E CB -2.156 27.541 29.700 -0.005 0.000 1.643 151 E HN 0.552 nan 8.360 nan 0.000 0.430 152 S N -0.573 115.165 115.700 0.063 0.000 2.739 152 S HA 0.752 5.143 4.470 -0.131 0.000 0.306 152 S C -0.077 174.556 174.600 0.054 0.000 1.115 152 S CA -0.718 57.501 58.200 0.032 0.000 0.985 152 S CB 2.742 65.953 63.200 0.018 0.000 1.133 152 S HN 0.076 nan 8.310 nan 0.000 0.541 153 V N 1.308 121.162 119.914 -0.100 0.000 2.540 153 V HA 0.568 4.609 4.120 -0.131 0.000 0.302 153 V C -0.245 175.728 176.094 -0.202 0.000 1.035 153 V CA -0.674 61.545 62.300 -0.136 0.000 0.873 153 V CB 1.564 33.167 31.823 -0.366 0.000 0.992 153 V HN 0.880 nan 8.190 nan 0.000 0.428 154 R N 4.096 124.535 120.500 -0.101 0.000 2.637 154 R HA 0.723 4.984 4.340 -0.131 0.000 0.291 154 R C -1.203 174.881 176.300 -0.361 0.000 0.963 154 R CA -0.657 55.213 56.100 -0.383 0.000 0.901 154 R CB 2.262 32.136 30.300 -0.711 0.000 1.160 154 R HN 0.599 nan 8.270 nan 0.000 0.457 155 I N 2.347 122.628 120.570 -0.482 0.000 2.362 155 I HA 0.356 4.447 4.170 -0.131 0.000 0.289 155 I C -0.942 174.989 176.117 -0.309 0.000 0.994 155 I CA -0.515 60.661 61.300 -0.208 0.000 1.158 155 I CB 0.997 38.949 38.000 -0.080 0.000 1.315 155 I HN 0.369 nan 8.210 nan 0.000 0.451 156 W N 3.881 125.192 121.300 0.019 0.000 2.689 156 W HA 0.413 4.994 4.660 -0.131 0.000 0.340 156 W C -0.322 176.203 176.519 0.011 0.000 1.060 156 W CA -0.644 56.698 57.345 -0.005 0.000 1.218 156 W CB 0.847 30.292 29.460 -0.025 0.000 1.410 156 W HN 0.329 nan 8.180 nan 0.000 0.528 157 D N 0.758 121.300 120.400 0.236 0.000 2.295 157 D HA 0.213 4.774 4.640 -0.131 0.000 0.248 157 D C 0.712 177.097 176.300 0.142 0.000 1.154 157 D CA -0.095 53.994 54.000 0.148 0.000 0.857 157 D CB 1.691 42.549 40.800 0.096 0.000 1.117 157 D HN 0.164 nan 8.370 nan 0.000 0.468 158 V N 4.614 124.604 119.914 0.127 0.000 2.261 158 V HA -0.216 3.825 4.120 -0.131 0.000 0.246 158 V C 2.344 178.489 176.094 0.085 0.000 1.047 158 V CA 1.805 64.177 62.300 0.120 0.000 1.015 158 V CB -0.506 31.439 31.823 0.204 0.000 0.642 158 V HN 0.679 nan 8.190 nan 0.000 0.446 159 K N 0.106 120.552 120.400 0.076 0.000 2.063 159 K HA -0.218 4.023 4.320 -0.131 0.000 0.208 159 K C 2.047 178.670 176.600 0.037 0.000 1.048 159 K CA 2.183 58.501 56.287 0.052 0.000 0.928 159 K CB -0.212 32.316 32.500 0.046 0.000 0.713 159 K HN 0.700 nan 8.250 nan 0.000 0.442 160 T N -4.800 109.781 114.554 0.045 0.000 3.015 160 T HA 0.226 4.497 4.350 -0.131 0.000 0.250 160 T C 1.352 176.076 174.700 0.040 0.000 1.057 160 T CA 0.495 62.617 62.100 0.037 0.000 1.066 160 T CB 0.517 69.409 68.868 0.040 0.000 0.959 160 T HN 0.359 nan 8.240 nan 0.000 0.488 161 G N 1.282 110.118 108.800 0.060 0.000 2.162 161 G HA2 -0.250 3.631 3.960 -0.131 0.000 0.260 161 G HA3 -0.250 3.631 3.960 -0.131 0.000 0.260 161 G C -0.054 174.957 174.900 0.185 0.000 0.976 161 G CA 0.268 45.408 45.100 0.066 0.000 0.655 161 G HN 0.698 nan 8.290 nan 0.000 0.533 162 K N -0.122 120.382 120.400 0.173 0.000 2.174 162 K HA 0.522 4.763 4.320 -0.131 0.000 0.275 162 K C 0.665 177.374 176.600 0.181 0.000 1.015 162 K CA -0.338 56.048 56.287 0.164 0.000 0.933 162 K CB 1.224 33.764 32.500 0.068 0.000 1.025 162 K HN 0.296 nan 8.250 nan 0.000 0.463 163 C N 5.594 124.914 119.300 0.035 0.000 2.555 163 C HA 0.183 4.564 4.460 -0.131 0.000 0.385 163 C C 1.497 176.328 174.990 -0.265 0.000 1.296 163 C CA -0.447 58.328 59.018 -0.405 0.000 1.757 163 C CB -1.467 25.787 27.740 -0.810 0.000 2.445 163 C HN 0.864 nan 8.230 nan 0.000 0.571 164 L N 3.806 124.888 121.223 -0.234 0.000 2.249 164 L HA 0.224 4.485 4.340 -0.131 0.000 0.207 164 L C 1.118 177.882 176.870 -0.177 0.000 1.090 164 L CA 0.975 55.729 54.840 -0.143 0.000 0.802 164 L CB -0.377 41.643 42.059 -0.064 0.000 0.947 164 L HN 0.640 nan 8.230 nan 0.000 0.453 165 K N -0.696 119.544 120.400 -0.268 0.000 2.542 165 K HA 0.367 4.609 4.320 -0.131 0.000 0.259 165 K C -1.279 175.111 176.600 -0.351 0.000 0.932 165 K CA -0.366 55.770 56.287 -0.251 0.000 0.820 165 K CB 2.668 35.054 32.500 -0.189 0.000 1.345 165 K HN -0.305 nan 8.250 nan 0.000 0.432 166 T N 3.179 117.555 114.554 -0.298 0.000 2.833 166 T HA 0.398 4.670 4.350 -0.131 0.000 0.297 166 T C -0.476 174.059 174.700 -0.275 0.000 1.015 166 T CA -0.648 61.264 62.100 -0.313 0.000 0.963 166 T CB 0.288 68.991 68.868 -0.275 0.000 0.955 166 T HN 0.245 nan 8.240 nan 0.000 0.449 167 L N 5.550 126.560 121.223 -0.354 0.000 2.275 167 L HA 0.405 4.666 4.340 -0.131 0.000 0.288 167 L C -1.784 174.896 176.870 -0.317 0.000 1.046 167 L CA -2.295 52.278 54.840 -0.445 0.000 0.805 167 L CB 1.068 42.565 42.059 -0.937 0.000 1.193 167 L HN 0.343 nan 8.230 nan 0.000 0.426 168 P HA 0.118 nan 4.420 nan 0.000 0.220 168 P C 0.655 177.939 177.300 -0.026 0.000 1.806 168 P CA -0.152 62.904 63.100 -0.073 0.000 0.976 168 P CB 0.744 32.430 31.700 -0.024 0.000 1.952 169 A N 1.306 124.053 122.820 -0.122 0.000 1.873 169 A HA -0.164 4.077 4.320 -0.131 0.000 0.218 169 A C 0.622 178.064 177.584 -0.237 0.000 1.193 169 A CA 1.577 53.572 52.037 -0.070 0.000 0.629 169 A CB -0.923 17.988 19.000 -0.148 0.000 0.826 169 A HN 0.449 nan 8.150 nan 0.000 0.447 170 H N -3.741 115.366 119.070 0.062 0.000 2.959 170 H HA 0.495 4.973 4.556 -0.131 0.000 0.296 170 H C 0.298 175.619 175.328 -0.012 0.000 1.421 170 H CA -0.010 56.050 56.048 0.021 0.000 1.206 170 H CB 1.417 31.164 29.762 -0.025 0.000 1.891 170 H HN 0.164 nan 8.280 nan 0.000 0.573 171 S N -0.325 115.451 115.700 0.128 0.000 2.754 171 S HA 0.355 4.746 4.470 -0.131 0.000 0.247 171 S C -0.446 174.159 174.600 0.008 0.000 1.031 171 S CA -0.362 57.865 58.200 0.045 0.000 1.014 171 S CB 0.172 63.392 63.200 0.033 0.000 0.918 171 S HN 0.489 nan 8.310 nan 0.000 0.519 172 D N 0.721 121.106 120.400 -0.024 0.000 2.710 172 D HA 0.368 4.930 4.640 -0.131 0.000 0.276 172 D C -3.268 172.879 176.300 -0.254 0.000 1.267 172 D CA -1.309 52.628 54.000 -0.104 0.000 0.772 172 D CB 1.593 42.357 40.800 -0.059 0.000 1.299 172 D HN -0.128 nan 8.370 nan 0.000 0.421 173 P HA -0.026 nan 4.420 nan 0.000 0.264 173 P C -0.277 176.550 177.300 -0.789 0.000 1.179 173 P CA 0.014 62.636 63.100 -0.797 0.000 0.763 173 P CB 0.465 31.258 31.700 -1.511 0.000 0.806 174 V N 3.328 122.912 119.914 -0.549 0.000 2.372 174 V HA 0.028 4.070 4.120 -0.131 0.000 0.261 174 V C 1.597 177.414 176.094 -0.462 0.000 1.055 174 V CA 0.616 62.671 62.300 -0.409 0.000 0.930 174 V CB 0.194 31.940 31.823 -0.128 0.000 1.031 174 V HN 0.689 nan 8.190 nan 0.000 0.479 175 S N 3.751 119.123 115.700 -0.547 0.000 2.414 175 S HA 0.314 4.705 4.470 -0.131 0.000 0.227 175 S C 0.759 175.380 174.600 0.034 0.000 1.022 175 S CA 0.483 58.452 58.200 -0.385 0.000 0.958 175 S CB 0.256 63.218 63.200 -0.398 0.000 0.797 175 S HN 1.110 nan 8.310 nan 0.000 0.493 176 A N 0.621 123.406 122.820 -0.058 0.000 2.572 176 A HA 0.701 4.943 4.320 -0.131 0.000 0.295 176 A C -0.995 176.576 177.584 -0.021 0.000 1.072 176 A CA -0.469 51.547 52.037 -0.035 0.000 0.691 176 A CB 1.780 20.630 19.000 -0.251 0.000 1.291 176 A HN 1.122 nan 8.150 nan 0.000 0.404 177 V N -0.359 119.585 119.914 0.050 0.000 2.733 177 V HA 0.862 4.904 4.120 -0.131 0.000 0.306 177 V C -1.036 175.166 176.094 0.180 0.000 1.084 177 V CA -0.482 61.860 62.300 0.070 0.000 0.905 177 V CB 1.261 33.112 31.823 0.047 0.000 1.010 177 V HN 1.355 nan 8.190 nan 0.000 0.424 178 H N 3.443 122.538 119.070 0.041 0.000 2.954 178 H HA 0.719 5.197 4.556 -0.130 0.000 0.361 178 H C -1.817 173.668 175.328 0.262 0.000 1.122 178 H CA -0.725 55.436 56.048 0.188 0.000 1.217 178 H CB 1.862 31.738 29.762 0.190 0.000 1.776 178 H HN 0.686 nan 8.280 nan 0.000 0.533 179 F N 3.377 123.223 119.950 -0.172 0.000 2.371 179 F HA 0.205 4.653 4.527 -0.132 0.000 0.329 179 F C 1.171 176.784 175.800 -0.312 0.000 1.107 179 F CA -0.357 57.577 58.000 -0.110 0.000 1.137 179 F CB 0.785 39.742 39.000 -0.072 0.000 1.214 179 F HN 0.687 nan 8.300 nan 0.000 0.536 180 N N 1.939 120.503 118.700 -0.226 0.000 2.374 180 N HA 0.147 4.808 4.740 -0.131 0.000 0.284 180 N C 0.967 176.354 175.510 -0.206 0.000 1.280 180 N CA -0.369 52.328 53.050 -0.588 0.000 0.963 180 N CB 0.194 37.887 38.487 -1.324 0.000 1.141 180 N HN 0.609 nan 8.380 nan 0.000 0.565 181 R N -0.923 119.472 120.500 -0.176 0.000 2.105 181 R HA -0.154 4.107 4.340 -0.131 0.000 0.239 181 R C 0.130 176.399 176.300 -0.051 0.000 1.135 181 R CA 2.124 58.187 56.100 -0.062 0.000 0.967 181 R CB -0.254 30.013 30.300 -0.054 0.000 0.861 181 R HN 0.801 nan 8.270 nan 0.000 0.442 182 D N -2.428 117.931 120.400 -0.068 0.000 2.395 182 D HA 0.090 4.651 4.640 -0.131 0.000 0.213 182 D C 0.957 177.231 176.300 -0.043 0.000 1.110 182 D CA 0.623 54.595 54.000 -0.046 0.000 0.835 182 D CB 0.469 41.250 40.800 -0.033 0.000 0.965 182 D HN 0.269 nan 8.370 nan 0.000 0.505 183 G N 0.826 109.604 108.800 -0.037 0.000 2.189 183 G HA2 -0.403 3.479 3.960 -0.131 0.000 0.267 183 G HA3 -0.403 3.479 3.960 -0.131 0.000 0.267 183 G C 1.256 176.250 174.900 0.156 0.000 0.975 183 G CA 1.071 46.175 45.100 0.008 0.000 0.644 183 G HN 0.667 nan 8.290 nan 0.000 0.537 184 S N -0.984 114.762 115.700 0.077 0.000 2.428 184 S HA 0.426 4.817 4.470 -0.131 0.000 0.230 184 S C 0.964 175.632 174.600 0.114 0.000 1.014 184 S CA 1.065 59.314 58.200 0.082 0.000 0.957 184 S CB 0.182 63.401 63.200 0.032 0.000 0.784 184 S HN 0.673 nan 8.310 nan 0.000 0.499 185 L N 0.357 121.634 121.223 0.091 0.000 2.333 185 L HA 0.674 4.935 4.340 -0.131 0.000 0.263 185 L C -0.956 176.011 176.870 0.162 0.000 1.014 185 L CA -1.009 53.900 54.840 0.114 0.000 0.820 185 L CB 2.049 44.142 42.059 0.056 0.000 1.352 185 L HN 0.083 nan 8.230 nan 0.000 0.421 186 I N 1.428 122.122 120.570 0.207 0.000 2.498 186 I HA 0.443 4.534 4.170 -0.131 0.000 0.290 186 I C -0.836 175.466 176.117 0.308 0.000 1.032 186 I CA -0.778 60.602 61.300 0.132 0.000 1.073 186 I CB 2.452 40.359 38.000 -0.154 0.000 1.251 186 I HN 0.180 nan 8.210 nan 0.000 0.426 187 V N 5.846 125.890 119.914 0.217 0.000 2.483 187 V HA 0.716 4.758 4.120 -0.131 0.000 0.295 187 V C -0.184 175.940 176.094 0.051 0.000 1.035 187 V CA -0.002 62.273 62.300 -0.042 0.000 0.896 187 V CB 1.956 33.416 31.823 -0.605 0.000 0.986 187 V HN 0.875 nan 8.190 nan 0.000 0.447 188 S N 4.392 120.174 115.700 0.136 0.000 2.568 188 S HA 0.890 5.281 4.470 -0.131 0.000 0.293 188 S C -0.575 174.071 174.600 0.078 0.000 1.089 188 S CA -0.255 58.039 58.200 0.157 0.000 0.945 188 S CB 2.026 65.443 63.200 0.362 0.000 1.077 188 S HN 1.287 nan 8.310 nan 0.000 0.485 189 S N 0.557 116.197 115.700 -0.099 0.000 2.599 189 S HA 0.893 5.284 4.470 -0.131 0.000 0.287 189 S C -0.569 173.726 174.600 -0.508 0.000 1.105 189 S CA -0.655 57.396 58.200 -0.248 0.000 0.899 189 S CB 1.536 64.619 63.200 -0.195 0.000 1.100 189 S HN 1.390 nan 8.310 nan 0.000 0.482 190 S N -0.342 115.010 115.700 -0.580 0.000 2.596 190 S HA 0.522 4.913 4.470 -0.131 0.000 0.270 190 S C -0.607 173.804 174.600 -0.316 0.000 1.155 190 S CA -0.597 57.217 58.200 -0.642 0.000 0.827 190 S CB 0.466 63.072 63.200 -0.989 0.000 1.130 190 S HN 0.632 nan 8.310 nan 0.000 0.467 191 Y N 1.759 121.868 120.300 -0.319 0.000 2.483 191 Y HA -0.017 4.453 4.550 -0.132 0.000 0.291 191 Y C 2.050 177.849 175.900 -0.170 0.000 1.143 191 Y CA 1.291 59.249 58.100 -0.235 0.000 1.289 191 Y CB -0.762 37.539 38.460 -0.265 0.000 0.983 191 Y HN 0.791 nan 8.280 nan 0.000 0.556 192 D N -1.309 119.074 120.400 -0.028 0.000 2.392 192 D HA 0.006 4.568 4.640 -0.131 0.000 0.228 192 D C 1.936 178.232 176.300 -0.008 0.000 1.003 192 D CA 1.008 55.002 54.000 -0.009 0.000 0.917 192 D CB -0.469 40.345 40.800 0.022 0.000 0.890 192 D HN 0.332 nan 8.370 nan 0.000 0.532 193 G N -0.589 108.196 108.800 -0.026 0.000 2.175 193 G HA2 -0.222 3.659 3.960 -0.131 0.000 0.244 193 G HA3 -0.222 3.659 3.960 -0.131 0.000 0.244 193 G C 0.002 174.878 174.900 -0.040 0.000 0.982 193 G CA 0.325 45.411 45.100 -0.024 0.000 0.641 193 G HN 0.433 nan 8.290 nan 0.000 0.527 194 L N -0.381 120.821 121.223 -0.036 0.000 2.319 194 L HA 0.775 5.036 4.340 -0.131 0.000 0.267 194 L C 0.301 177.165 176.870 -0.011 0.000 1.011 194 L CA -1.315 53.516 54.840 -0.015 0.000 0.818 194 L CB 2.063 44.171 42.059 0.082 0.000 1.316 194 L HN 0.130 nan 8.230 nan 0.000 0.432 195 C N 0.815 120.080 119.300 -0.059 0.000 2.456 195 C HA 0.672 5.054 4.460 -0.131 0.000 0.325 195 C C 0.061 175.013 174.990 -0.064 0.000 1.217 195 C CA -0.687 58.291 59.018 -0.067 0.000 1.687 195 C CB 1.460 29.079 27.740 -0.201 0.000 2.270 195 C HN 0.744 nan 8.230 nan 0.000 0.499 196 R N 1.675 122.159 120.500 -0.026 0.000 2.686 196 R HA 0.699 4.961 4.340 -0.131 0.000 0.283 196 R C -1.670 174.436 176.300 -0.324 0.000 0.978 196 R CA -0.657 55.286 56.100 -0.262 0.000 0.897 196 R CB 1.877 31.933 30.300 -0.406 0.000 1.192 196 R HN 0.547 nan 8.270 nan 0.000 0.457 197 I N 1.925 122.218 120.570 -0.462 0.000 2.362 197 I HA 0.333 4.425 4.170 -0.131 0.000 0.289 197 I C -0.991 174.892 176.117 -0.389 0.000 0.994 197 I CA -0.162 60.981 61.300 -0.262 0.000 1.158 197 I CB 0.939 38.877 38.000 -0.102 0.000 1.315 197 I HN 0.378 nan 8.210 nan 0.000 0.451 198 W N 3.986 125.283 121.300 -0.005 0.000 2.689 198 W HA 0.436 5.017 4.660 -0.132 0.000 0.340 198 W C -0.267 176.260 176.519 0.013 0.000 1.060 198 W CA -0.706 56.630 57.345 -0.016 0.000 1.218 198 W CB 0.976 30.404 29.460 -0.053 0.000 1.410 198 W HN 0.338 nan 8.180 nan 0.000 0.528 199 D N 0.726 121.272 120.400 0.243 0.000 2.317 199 D HA 0.165 4.727 4.640 -0.131 0.000 0.252 199 D C 1.070 177.471 176.300 0.167 0.000 1.174 199 D CA 0.336 54.435 54.000 0.164 0.000 0.866 199 D CB 1.334 42.202 40.800 0.114 0.000 1.127 199 D HN 0.305 nan 8.370 nan 0.000 0.467 200 T N 2.663 117.314 114.554 0.161 0.000 2.684 200 T HA -0.193 4.078 4.350 -0.131 0.000 0.267 200 T C 1.812 176.583 174.700 0.118 0.000 1.036 200 T CA 1.495 63.697 62.100 0.169 0.000 1.148 200 T CB -0.197 68.838 68.868 0.278 0.000 0.863 200 T HN 0.563 nan 8.240 nan 0.000 0.436 201 A N 1.634 124.513 122.820 0.098 0.000 1.873 201 A HA -0.065 4.176 4.320 -0.131 0.000 0.215 201 A C 2.582 180.197 177.584 0.051 0.000 1.186 201 A CA 2.067 54.143 52.037 0.066 0.000 0.616 201 A CB -0.702 18.331 19.000 0.055 0.000 0.823 201 A HN 0.599 nan 8.150 nan 0.000 0.442 202 S N -2.496 113.240 115.700 0.060 0.000 2.439 202 S HA 0.367 4.759 4.470 -0.131 0.000 0.224 202 S C 1.607 176.242 174.600 0.058 0.000 1.029 202 S CA 1.243 59.474 58.200 0.051 0.000 0.946 202 S CB -0.173 63.059 63.200 0.053 0.000 0.797 202 S HN 1.936 nan 8.310 nan 0.000 0.504 203 G N 0.913 109.767 108.800 0.089 0.000 2.176 203 G HA2 -0.302 3.580 3.960 -0.131 0.000 0.253 203 G HA3 -0.302 3.580 3.960 -0.131 0.000 0.253 203 G C -0.103 174.949 174.900 0.253 0.000 0.979 203 G CA 0.281 45.443 45.100 0.103 0.000 0.641 203 G HN 0.774 nan 8.290 nan 0.000 0.530 204 Q N 0.190 120.113 119.800 0.204 0.000 2.332 204 Q HA 0.385 4.646 4.340 -0.131 0.000 0.263 204 Q C 0.721 176.826 176.000 0.175 0.000 0.979 204 Q CA -0.182 55.729 55.803 0.180 0.000 0.885 204 Q CB 0.598 29.382 28.738 0.075 0.000 1.218 204 Q HN 0.533 nan 8.270 nan 0.000 0.405 205 C N 6.139 125.414 119.300 -0.041 0.000 2.627 205 C HA 0.185 4.566 4.460 -0.131 0.000 0.404 205 C C 1.413 176.214 174.990 -0.316 0.000 1.340 205 C CA -0.407 58.257 59.018 -0.589 0.000 1.758 205 C CB -1.297 25.902 27.740 -0.902 0.000 2.501 205 C HN 0.989 nan 8.230 nan 0.000 0.588 206 L N 4.420 125.476 121.223 -0.278 0.000 2.357 206 L HA 0.272 4.534 4.340 -0.131 0.000 0.211 206 L C 0.953 177.741 176.870 -0.137 0.000 1.075 206 L CA 0.795 55.554 54.840 -0.134 0.000 0.830 206 L CB -0.432 41.608 42.059 -0.032 0.000 0.996 206 L HN 0.600 nan 8.230 nan 0.000 0.467 207 K N 0.105 120.380 120.400 -0.207 0.000 2.527 207 K HA 0.446 4.687 4.320 -0.131 0.000 0.260 207 K C -1.195 175.255 176.600 -0.249 0.000 0.937 207 K CA -0.311 55.882 56.287 -0.158 0.000 0.826 207 K CB 2.615 35.094 32.500 -0.035 0.000 1.359 207 K HN -0.311 nan 8.250 nan 0.000 0.434 208 T N 2.294 116.724 114.554 -0.206 0.000 2.809 208 T HA 0.413 4.684 4.350 -0.131 0.000 0.284 208 T C -0.098 174.488 174.700 -0.190 0.000 0.992 208 T CA -0.590 61.383 62.100 -0.212 0.000 0.957 208 T CB 0.712 69.465 68.868 -0.191 0.000 0.942 208 T HN 0.261 nan 8.240 nan 0.000 0.439 209 L N 4.738 125.822 121.223 -0.232 0.000 2.290 209 L HA 0.477 4.739 4.340 -0.131 0.000 0.284 209 L C -0.335 176.345 176.870 -0.317 0.000 1.078 209 L CA -0.729 53.906 54.840 -0.341 0.000 0.815 209 L CB 0.572 42.300 42.059 -0.551 0.000 1.162 209 L HN 0.422 nan 8.230 nan 0.000 0.435 210 I N 2.804 123.203 120.570 -0.285 0.000 2.378 210 I HA 0.153 4.244 4.170 -0.131 0.000 0.291 210 I C 0.471 176.488 176.117 -0.166 0.000 0.992 210 I CA -0.195 61.000 61.300 -0.175 0.000 1.154 210 I CB 1.490 39.434 38.000 -0.092 0.000 1.315 210 I HN 0.546 nan 8.210 nan 0.000 0.448 211 D N 3.572 123.929 120.400 -0.071 0.000 2.339 211 D HA -0.052 4.510 4.640 -0.131 0.000 0.217 211 D C 0.880 177.279 176.300 0.165 0.000 1.050 211 D CA 0.434 54.507 54.000 0.122 0.000 0.856 211 D CB 0.146 41.044 40.800 0.164 0.000 0.922 211 D HN 0.779 nan 8.370 nan 0.000 0.518 212 D N -0.523 119.929 120.400 0.086 0.000 3.079 212 D HA -0.195 4.367 4.640 -0.131 0.000 0.214 212 D C -0.671 175.660 176.300 0.052 0.000 1.145 212 D CA 1.210 55.251 54.000 0.068 0.000 0.958 212 D CB -0.887 39.963 40.800 0.084 0.000 1.117 212 D HN 0.225 nan 8.370 nan 0.000 0.416 213 D N -1.436 118.993 120.400 0.048 0.000 2.742 213 D HA 0.242 4.804 4.640 -0.131 0.000 0.262 213 D C -1.071 175.244 176.300 0.024 0.000 1.240 213 D CA -0.593 53.427 54.000 0.033 0.000 0.752 213 D CB 0.212 41.032 40.800 0.034 0.000 1.290 213 D HN 0.058 nan 8.370 nan 0.000 0.420 214 N N 1.388 120.095 118.700 0.011 0.000 2.535 214 N HA 0.203 4.865 4.740 -0.131 0.000 0.294 214 N C -2.313 173.196 175.510 -0.000 0.000 1.408 214 N CA -0.722 52.328 53.050 0.001 0.000 0.927 214 N CB 1.315 39.798 38.487 -0.007 0.000 1.276 214 N HN 0.200 nan 8.380 nan 0.000 0.505 215 P HA 0.243 nan 4.420 nan 0.000 0.271 215 P C -2.737 174.565 177.300 0.003 0.000 1.218 215 P CA -1.016 62.084 63.100 -0.000 0.000 0.780 215 P CB -0.055 31.651 31.700 0.010 0.000 0.901 216 P HA -0.043 nan 4.420 nan 0.000 0.262 216 P C -0.434 176.901 177.300 0.058 0.000 1.182 216 P CA 0.421 63.538 63.100 0.030 0.000 0.761 216 P CB 0.139 31.825 31.700 -0.023 0.000 0.795 217 V N 3.292 123.229 119.914 0.039 0.000 2.385 217 V HA 0.103 4.145 4.120 -0.131 0.000 0.269 217 V C 1.341 177.455 176.094 0.034 0.000 1.043 217 V CA 0.417 62.729 62.300 0.019 0.000 0.906 217 V CB 0.689 32.486 31.823 -0.044 0.000 0.995 217 V HN 0.669 nan 8.190 nan 0.000 0.467 218 S N 3.576 119.338 115.700 0.104 0.000 2.511 218 S HA 0.325 4.716 4.470 -0.131 0.000 0.214 218 S C -0.146 174.567 174.600 0.188 0.000 0.997 218 S CA -0.066 58.227 58.200 0.156 0.000 0.908 218 S CB 0.141 63.462 63.200 0.202 0.000 0.803 218 S HN 0.578 nan 8.310 nan 0.000 0.504 219 F N -0.084 119.858 119.950 -0.014 0.000 2.688 219 F HA 0.667 5.118 4.527 -0.127 0.000 0.308 219 F C -1.713 174.081 175.800 -0.010 0.000 1.117 219 F CA -0.857 57.123 58.000 -0.034 0.000 0.976 219 F CB 1.789 40.762 39.000 -0.044 0.000 1.291 219 F HN -0.073 nan 8.300 nan 0.000 0.439 220 V N 5.186 124.488 119.914 -1.021 0.000 3.077 220 V HA 0.755 4.797 4.120 -0.131 0.000 0.299 220 V C -1.942 173.611 176.094 -0.902 0.000 1.276 220 V CA -0.481 61.418 62.300 -0.668 0.000 0.993 220 V CB 2.419 34.043 31.823 -0.331 0.000 1.076 220 V HN 0.984 nan 8.190 nan 0.000 0.434 221 K N 4.157 124.295 120.400 -0.437 0.000 2.578 221 K HA 0.493 4.735 4.320 -0.131 0.000 0.269 221 K C -1.832 174.786 176.600 0.030 0.000 0.941 221 K CA -0.740 55.364 56.287 -0.304 0.000 0.847 221 K CB 1.404 33.682 32.500 -0.369 0.000 1.397 221 K HN 0.365 nan 8.250 nan 0.000 0.422 222 F N 1.902 122.029 119.950 0.294 0.000 2.450 222 F HA 0.153 4.601 4.527 -0.132 0.000 0.339 222 F C 1.283 177.271 175.800 0.313 0.000 1.146 222 F CA 0.393 58.590 58.000 0.328 0.000 1.267 222 F CB 1.261 40.466 39.000 0.341 0.000 1.178 222 F HN 0.683 nan 8.300 nan 0.000 0.585 223 S N 1.988 117.906 115.700 0.363 0.000 2.600 223 S HA 0.193 4.585 4.470 -0.131 0.000 0.265 223 S C -1.916 172.675 174.600 -0.015 0.000 1.325 223 S CA -1.092 56.947 58.200 -0.268 0.000 1.002 223 S CB 0.915 63.911 63.200 -0.339 0.000 0.921 223 S HN 0.378 nan 8.310 nan 0.000 0.554 224 P HA -0.147 nan 4.420 nan 0.000 0.217 224 P C 0.879 178.209 177.300 0.050 0.000 1.148 224 P CA 1.446 64.569 63.100 0.038 0.000 0.828 224 P CB -0.274 31.433 31.700 0.012 0.000 0.783 225 N N -1.499 117.223 118.700 0.036 0.000 2.398 225 N HA 0.066 4.728 4.740 -0.131 0.000 0.188 225 N C 1.285 176.826 175.510 0.051 0.000 1.122 225 N CA 0.807 53.883 53.050 0.044 0.000 0.866 225 N CB -1.096 37.421 38.487 0.050 0.000 0.970 225 N HN 0.174 nan 8.380 nan 0.000 0.462 226 G N 0.485 109.344 108.800 0.098 0.000 2.189 226 G HA2 -0.392 3.490 3.960 -0.131 0.000 0.267 226 G HA3 -0.392 3.490 3.960 -0.131 0.000 0.267 226 G C 0.928 175.999 174.900 0.284 0.000 0.975 226 G CA 0.792 45.957 45.100 0.107 0.000 0.644 226 G HN 0.509 nan 8.290 nan 0.000 0.537 227 K N -1.314 119.175 120.400 0.149 0.000 2.243 227 K HA 0.205 4.446 4.320 -0.131 0.000 0.201 227 K C 0.510 176.978 176.600 -0.221 0.000 1.051 227 K CA 0.837 57.058 56.287 -0.110 0.000 0.970 227 K CB 0.176 32.422 32.500 -0.424 0.000 0.755 227 K HN 0.546 nan 8.250 nan 0.000 0.465 228 Y N -0.043 120.516 120.300 0.431 0.000 2.633 228 Y HA 0.412 4.885 4.550 -0.129 0.000 0.339 228 Y C -0.346 175.814 175.900 0.434 0.000 1.045 228 Y CA -1.877 56.486 58.100 0.438 0.000 1.098 228 Y CB 1.166 39.809 38.460 0.304 0.000 1.296 228 Y HN -0.155 nan 8.280 nan 0.000 0.494 229 I N 0.338 121.234 120.570 0.542 0.000 2.498 229 I HA 0.617 4.708 4.170 -0.131 0.000 0.290 229 I C -1.782 174.581 176.117 0.410 0.000 1.032 229 I CA -0.993 60.483 61.300 0.292 0.000 1.073 229 I CB 1.781 39.737 38.000 -0.072 0.000 1.251 229 I HN 0.424 nan 8.210 nan 0.000 0.426 230 L N 6.203 127.634 121.223 0.347 0.000 2.265 230 L HA 0.899 5.161 4.340 -0.131 0.000 0.289 230 L C -0.203 176.782 176.870 0.191 0.000 1.033 230 L CA -0.191 54.795 54.840 0.243 0.000 0.814 230 L CB 0.747 42.804 42.059 -0.003 0.000 1.203 230 L HN 0.926 nan 8.230 nan 0.000 0.423 231 A N 4.617 127.587 122.820 0.251 0.000 2.331 231 A HA 0.904 5.146 4.320 -0.131 0.000 0.320 231 A C -0.564 177.151 177.584 0.219 0.000 1.138 231 A CA -0.214 51.951 52.037 0.213 0.000 0.790 231 A CB 1.177 20.321 19.000 0.240 0.000 1.206 231 A HN 0.954 nan 8.150 nan 0.000 0.470 232 A N 2.016 124.971 122.820 0.224 0.000 2.292 232 A HA 0.783 5.024 4.320 -0.131 0.000 0.319 232 A C 0.353 178.031 177.584 0.157 0.000 1.206 232 A CA 0.039 52.196 52.037 0.200 0.000 0.835 232 A CB 0.339 19.483 19.000 0.240 0.000 1.164 232 A HN 1.432 nan 8.150 nan 0.000 0.505 233 T N -0.010 114.621 114.554 0.128 0.000 2.908 233 T HA 0.536 4.808 4.350 -0.131 0.000 0.290 233 T C 0.133 174.866 174.700 0.055 0.000 1.034 233 T CA -0.685 61.469 62.100 0.090 0.000 1.010 233 T CB 0.969 69.889 68.868 0.087 0.000 1.068 233 T HN 0.383 nan 8.240 nan 0.000 0.481 234 L N 2.397 123.635 121.223 0.026 0.000 2.994 234 L HA 0.181 4.442 4.340 -0.131 0.000 0.256 234 L C 0.426 177.275 176.870 -0.035 0.000 1.315 234 L CA 0.111 54.942 54.840 -0.015 0.000 1.143 234 L CB -0.899 41.125 42.059 -0.058 0.000 1.530 234 L HN 0.791 nan 8.230 nan 0.000 0.422 235 D N -2.032 118.351 120.400 -0.027 0.000 2.692 235 D HA -0.010 4.551 4.640 -0.131 0.000 0.290 235 D C 0.067 176.331 176.300 -0.061 0.000 1.455 235 D CA -0.526 53.452 54.000 -0.037 0.000 0.796 235 D CB -0.175 40.617 40.800 -0.014 0.000 1.131 235 D HN 0.112 nan 8.370 nan 0.000 0.467 236 N N 0.033 118.660 118.700 -0.121 0.000 2.758 236 N HA -0.129 4.532 4.740 -0.131 0.000 0.248 236 N C -0.903 174.532 175.510 -0.125 0.000 1.076 236 N CA 1.154 54.031 53.050 -0.289 0.000 0.696 236 N CB -1.993 36.332 38.487 -0.270 0.000 0.979 236 N HN 0.364 nan 8.380 nan 0.000 0.550 237 T N 0.671 115.245 114.554 0.033 0.000 2.916 237 T HA 0.663 4.935 4.350 -0.131 0.000 0.298 237 T C 0.210 174.989 174.700 0.132 0.000 1.031 237 T CA -0.557 61.605 62.100 0.104 0.000 0.993 237 T CB 2.363 71.254 68.868 0.038 0.000 1.045 237 T HN 0.088 nan 8.240 nan 0.000 0.454 238 L N 2.607 123.869 121.223 0.064 0.000 2.346 238 L HA 0.645 4.906 4.340 -0.131 0.000 0.276 238 L C -0.193 176.692 176.870 0.026 0.000 1.006 238 L CA -0.771 54.081 54.840 0.021 0.000 0.817 238 L CB 1.793 43.748 42.059 -0.174 0.000 1.272 238 L HN 0.396 nan 8.230 nan 0.000 0.421 239 K N 2.944 123.380 120.400 0.060 0.000 2.443 239 K HA 0.504 4.745 4.320 -0.131 0.000 0.252 239 K C -1.477 175.107 176.600 -0.027 0.000 0.933 239 K CA -0.736 55.498 56.287 -0.088 0.000 0.792 239 K CB 2.616 35.017 32.500 -0.164 0.000 1.185 239 K HN 0.253 nan 8.250 nan 0.000 0.425 240 L N 4.120 125.283 121.223 -0.100 0.000 2.264 240 L HA 0.444 4.705 4.340 -0.131 0.000 0.287 240 L C -1.657 175.185 176.870 -0.047 0.000 1.039 240 L CA -0.082 54.803 54.840 0.074 0.000 0.829 240 L CB 0.146 42.299 42.059 0.156 0.000 1.211 240 L HN 0.510 nan 8.230 nan 0.000 0.427 241 W N 3.380 124.817 121.300 0.229 0.000 2.449 241 W HA 0.324 4.907 4.660 -0.129 0.000 0.331 241 W C 0.217 176.961 176.519 0.374 0.000 1.119 241 W CA -0.472 57.013 57.345 0.232 0.000 1.240 241 W CB 0.968 30.532 29.460 0.174 0.000 1.251 241 W HN 0.430 nan 8.180 nan 0.000 0.576 242 D N 2.868 123.593 120.400 0.541 0.000 2.468 242 D HA -0.036 4.525 4.640 -0.131 0.000 0.218 242 D C 0.849 177.284 176.300 0.225 0.000 1.155 242 D CA -0.379 53.829 54.000 0.347 0.000 0.924 242 D CB 0.209 41.155 40.800 0.242 0.000 1.029 242 D HN 0.507 nan 8.370 nan 0.000 0.515 243 Y N 2.443 122.866 120.300 0.206 0.000 2.207 243 Y HA -0.136 4.335 4.550 -0.132 0.000 0.287 243 Y C 2.280 178.211 175.900 0.053 0.000 1.156 243 Y CA 1.619 59.782 58.100 0.104 0.000 1.182 243 Y CB -0.837 37.655 38.460 0.054 0.000 0.979 243 Y HN 0.266 nan 8.280 nan 0.000 0.521 244 S N 1.281 116.521 115.700 -0.768 0.000 2.353 244 S HA -0.200 4.192 4.470 -0.131 0.000 0.222 244 S C 2.014 176.507 174.600 -0.178 0.000 1.035 244 S CA 1.948 59.856 58.200 -0.487 0.000 1.025 244 S CB -0.568 62.309 63.200 -0.539 0.000 0.902 244 S HN 0.575 nan 8.310 nan 0.000 0.440 245 K N -0.148 120.185 120.400 -0.113 0.000 2.426 245 K HA 0.264 4.506 4.320 -0.131 0.000 0.193 245 K C 0.962 177.590 176.600 0.047 0.000 1.028 245 K CA 0.364 56.640 56.287 -0.019 0.000 1.047 245 K CB -0.039 32.464 32.500 0.004 0.000 0.821 245 K HN 0.527 nan 8.250 nan 0.000 0.513 246 G N 2.524 111.373 108.800 0.082 0.000 2.323 246 G HA2 -0.304 3.577 3.960 -0.131 0.000 0.292 246 G HA3 -0.304 3.577 3.960 -0.131 0.000 0.292 246 G C -0.561 174.525 174.900 0.310 0.000 1.040 246 G CA 0.537 45.721 45.100 0.141 0.000 0.942 246 G HN 0.250 nan 8.290 nan 0.000 0.506 247 K N -0.892 119.741 120.400 0.389 0.000 2.324 247 K HA 0.522 4.764 4.320 -0.131 0.000 0.253 247 K C 0.008 176.749 176.600 0.235 0.000 0.932 247 K CA -0.789 55.698 56.287 0.333 0.000 0.799 247 K CB 2.221 34.813 32.500 0.153 0.000 1.154 247 K HN 0.269 nan 8.250 nan 0.000 0.425 248 C N 5.014 124.178 119.300 -0.227 0.000 2.394 248 C HA 0.312 4.694 4.460 -0.131 0.000 0.362 248 C C 1.345 176.118 174.990 -0.361 0.000 1.268 248 C CA -0.455 58.091 59.018 -0.786 0.000 1.828 248 C CB -1.275 25.681 27.740 -1.307 0.000 2.442 248 C HN 0.878 nan 8.230 nan 0.000 0.549 249 L N 4.179 125.238 121.223 -0.272 0.000 2.470 249 L HA 0.309 4.571 4.340 -0.131 0.000 0.219 249 L C 0.782 177.521 176.870 -0.218 0.000 1.071 249 L CA 0.655 55.396 54.840 -0.166 0.000 0.850 249 L CB -0.428 41.585 42.059 -0.077 0.000 1.040 249 L HN 0.600 nan 8.230 nan 0.000 0.475 250 K N 0.264 120.484 120.400 -0.300 0.000 2.527 250 K HA 0.489 4.730 4.320 -0.131 0.000 0.260 250 K C -1.124 175.128 176.600 -0.580 0.000 0.937 250 K CA -0.287 55.747 56.287 -0.421 0.000 0.826 250 K CB 2.611 34.899 32.500 -0.354 0.000 1.359 250 K HN -0.311 nan 8.250 nan 0.000 0.434 251 T N 2.028 116.146 114.554 -0.727 0.000 2.848 251 T HA 0.560 4.831 4.350 -0.131 0.000 0.285 251 T C -1.224 172.952 174.700 -0.874 0.000 0.995 251 T CA -0.530 61.197 62.100 -0.622 0.000 0.970 251 T CB 0.420 69.081 68.868 -0.346 0.000 0.976 251 T HN 0.278 nan 8.240 nan 0.000 0.441 252 Y N 1.236 121.299 120.300 -0.395 0.000 2.331 252 Y HA 0.667 5.137 4.550 -0.133 0.000 0.334 252 Y C 0.727 176.391 175.900 -0.394 0.000 0.960 252 Y CA -0.773 56.907 58.100 -0.701 0.000 1.130 252 Y CB 2.133 39.656 38.460 -1.563 0.000 1.164 252 Y HN 0.594 nan 8.280 nan 0.000 0.458 253 T N 0.204 114.826 114.554 0.114 0.000 2.626 253 T HA 0.633 4.904 4.350 -0.131 0.000 0.279 253 T C 0.718 175.765 174.700 0.578 0.000 0.983 253 T CA -0.039 62.269 62.100 0.346 0.000 1.059 253 T CB 1.276 70.231 68.868 0.145 0.000 1.396 253 T HN 0.992 nan 8.240 nan 0.000 0.519 254 G N 0.340 109.365 108.800 0.376 0.000 2.238 254 G HA2 -0.139 3.742 3.960 -0.131 0.000 0.217 254 G HA3 -0.139 3.742 3.960 -0.131 0.000 0.217 254 G C 0.046 175.039 174.900 0.156 0.000 0.996 254 G CA 0.784 46.061 45.100 0.296 0.000 0.632 254 G HN 1.281 nan 8.290 nan 0.000 0.503 255 H N -1.313 117.601 119.070 -0.260 0.000 2.530 255 H HA 0.856 5.334 4.556 -0.130 0.000 0.342 255 H C 0.106 175.284 175.328 -0.250 0.000 1.312 255 H CA -0.085 55.514 56.048 -0.749 0.000 1.376 255 H CB 0.919 30.013 29.762 -1.114 0.000 1.692 255 H HN 0.561 nan 8.280 nan 0.000 0.622 256 K N 0.978 121.183 120.400 -0.325 0.000 2.307 256 K HA 0.358 4.599 4.320 -0.131 0.000 0.263 256 K C -0.856 175.618 176.600 -0.209 0.000 0.973 256 K CA -0.877 55.273 56.287 -0.227 0.000 0.846 256 K CB 0.627 33.093 32.500 -0.057 0.000 1.100 256 K HN 0.842 nan 8.250 nan 0.000 0.438 257 N N 1.954 120.516 118.700 -0.230 0.000 2.793 257 N HA 0.183 4.844 4.740 -0.131 0.000 0.251 257 N C -0.823 174.649 175.510 -0.063 0.000 1.308 257 N CA -0.260 52.736 53.050 -0.090 0.000 0.781 257 N CB 1.129 39.578 38.487 -0.063 0.000 1.439 257 N HN 0.712 nan 8.380 nan 0.000 0.562 258 E N 0.797 120.979 120.200 -0.029 0.000 2.603 258 E HA 0.256 4.527 4.350 -0.131 0.000 0.224 258 E C 0.353 176.899 176.600 -0.090 0.000 0.896 258 E CA 0.225 56.591 56.400 -0.057 0.000 1.224 258 E CB 0.948 30.612 29.700 -0.060 0.000 1.206 258 E HN 0.318 nan 8.360 nan 0.000 0.576 259 K N -0.532 119.817 120.400 -0.086 0.000 2.491 259 K HA 0.212 4.454 4.320 -0.131 0.000 0.211 259 K C -0.578 175.730 176.600 -0.487 0.000 1.210 259 K CA 0.128 56.236 56.287 -0.297 0.000 1.003 259 K CB 1.100 33.384 32.500 -0.361 0.000 1.009 259 K HN -0.075 nan 8.250 nan 0.000 0.577 260 Y N -0.672 119.653 120.300 0.042 0.000 2.545 260 Y HA 0.264 4.736 4.550 -0.130 0.000 0.348 260 Y C -0.305 175.677 175.900 0.137 0.000 1.002 260 Y CA -1.264 56.898 58.100 0.102 0.000 1.039 260 Y CB 1.521 40.028 38.460 0.078 0.000 1.271 260 Y HN -0.169 nan 8.280 nan 0.000 0.467 261 C N 4.468 124.001 119.300 0.388 0.000 2.210 261 C HA 0.421 4.802 4.460 -0.131 0.000 0.377 261 C C 0.315 175.374 174.990 0.115 0.000 1.037 261 C CA -0.823 58.373 59.018 0.297 0.000 1.405 261 C CB -2.505 25.527 27.740 0.486 0.000 1.802 261 C HN 0.451 nan 8.230 nan 0.000 0.495 262 I N 2.972 123.591 120.570 0.082 0.000 2.395 262 I HA 0.267 4.359 4.170 -0.131 0.000 0.289 262 I C 0.130 176.109 176.117 -0.230 0.000 1.023 262 I CA -0.149 61.152 61.300 0.002 0.000 1.350 262 I CB 0.688 38.736 38.000 0.079 0.000 1.409 262 I HN 0.395 nan 8.210 nan 0.000 0.507 263 F N 4.616 124.377 119.950 -0.315 0.000 2.484 263 F HA 0.400 4.847 4.527 -0.133 0.000 0.360 263 F C 0.798 176.134 175.800 -0.774 0.000 1.101 263 F CA 0.073 57.576 58.000 -0.829 0.000 1.251 263 F CB 0.683 39.436 39.000 -0.412 0.000 1.132 263 F HN 0.454 nan 8.300 nan 0.000 0.570 264 A N 3.902 126.097 122.820 -1.041 0.000 2.384 264 A HA 0.760 5.001 4.320 -0.131 0.000 0.312 264 A C -0.770 176.692 177.584 -0.203 0.000 1.113 264 A CA -0.801 50.992 52.037 -0.407 0.000 0.779 264 A CB 1.306 20.163 19.000 -0.240 0.000 1.307 264 A HN 0.765 nan 8.150 nan 0.000 0.436 265 N N -0.568 118.060 118.700 -0.121 0.000 2.455 265 N HA 0.506 5.167 4.740 -0.131 0.000 0.278 265 N C -1.902 173.517 175.510 -0.152 0.000 1.291 265 N CA -0.239 52.797 53.050 -0.023 0.000 0.780 265 N CB 1.571 40.101 38.487 0.072 0.000 1.520 265 N HN 0.471 nan 8.380 nan 0.000 0.486 266 F N 0.704 120.729 119.950 0.126 0.000 2.385 266 F HA 0.238 4.687 4.527 -0.130 0.000 0.360 266 F C 1.011 176.886 175.800 0.126 0.000 1.122 266 F CA -0.491 57.573 58.000 0.107 0.000 1.090 266 F CB 1.393 40.462 39.000 0.116 0.000 1.150 266 F HN 0.184 nan 8.300 nan 0.000 0.472 267 S N 3.393 119.265 115.700 0.285 0.000 2.410 267 S HA 0.419 4.811 4.470 -0.131 0.000 0.304 267 S C 0.403 175.107 174.600 0.173 0.000 1.095 267 S CA -0.571 57.797 58.200 0.279 0.000 1.089 267 S CB 0.596 64.051 63.200 0.426 0.000 0.968 267 S HN 0.601 nan 8.310 nan 0.000 0.480 268 V N 2.847 122.849 119.914 0.148 0.000 3.432 268 V HA 0.203 4.245 4.120 -0.131 0.000 0.298 268 V C 1.623 177.749 176.094 0.055 0.000 1.464 268 V CA 0.574 62.912 62.300 0.063 0.000 1.046 268 V CB -0.634 31.233 31.823 0.073 0.000 0.887 268 V HN 0.819 nan 8.190 nan 0.000 0.441 269 T N -1.522 113.097 114.554 0.108 0.000 2.821 269 T HA 0.189 4.460 4.350 -0.131 0.000 0.267 269 T C 1.379 176.128 174.700 0.082 0.000 1.046 269 T CA 1.731 63.895 62.100 0.107 0.000 1.139 269 T CB -0.262 68.695 68.868 0.148 0.000 0.871 269 T HN 0.786 nan 8.240 nan 0.000 0.454 270 G N 0.802 109.655 108.800 0.089 0.000 2.851 270 G HA2 0.580 4.461 3.960 -0.131 0.000 0.208 270 G HA3 0.580 4.461 3.960 -0.131 0.000 0.208 270 G C 0.479 175.343 174.900 -0.061 0.000 1.894 270 G CA -0.146 44.995 45.100 0.068 0.000 0.732 270 G HN 0.638 nan 8.290 nan 0.000 0.802 271 G N -0.149 108.561 108.800 -0.149 0.000 2.616 271 G HA2 0.471 4.352 3.960 -0.131 0.000 0.268 271 G HA3 0.471 4.352 3.960 -0.131 0.000 0.268 271 G C -0.574 173.686 174.900 -1.067 0.000 1.213 271 G CA -0.423 44.285 45.100 -0.654 0.000 0.926 271 G HN 0.232 nan 8.290 nan 0.000 0.523 272 K N 0.444 120.228 120.400 -1.026 0.000 2.264 272 K HA 0.250 4.491 4.320 -0.131 0.000 0.277 272 K C -1.079 175.148 176.600 -0.622 0.000 1.067 272 K CA -0.037 55.878 56.287 -0.620 0.000 0.900 272 K CB 1.084 33.435 32.500 -0.247 0.000 1.124 272 K HN 0.561 nan 8.250 nan 0.000 0.469 273 W N 2.606 123.983 121.300 0.128 0.000 2.850 273 W HA 0.537 5.168 4.660 -0.048 0.000 0.349 273 W C -0.087 176.452 176.519 0.032 0.000 1.133 273 W CA -1.151 56.253 57.345 0.099 0.000 1.117 273 W CB 0.983 30.505 29.460 0.102 0.000 1.442 273 W HN 0.101 nan 8.180 nan 0.000 0.575 274 I N 2.634 123.342 120.570 0.229 0.000 2.389 274 I HA 0.356 4.447 4.170 -0.131 0.000 0.288 274 I C -0.631 175.611 176.117 0.208 0.000 0.999 274 I CA -0.953 60.322 61.300 -0.040 0.000 1.129 274 I CB 1.048 38.680 38.000 -0.615 0.000 1.288 274 I HN 0.131 nan 8.210 nan 0.000 0.444 275 V N 5.152 125.119 119.914 0.089 0.000 2.513 275 V HA 0.664 4.705 4.120 -0.131 0.000 0.299 275 V C 0.059 176.186 176.094 0.056 0.000 1.035 275 V CA -0.369 61.963 62.300 0.053 0.000 0.889 275 V CB 1.968 33.773 31.823 -0.030 0.000 0.988 275 V HN 0.860 nan 8.190 nan 0.000 0.440 276 S N 2.440 118.192 115.700 0.086 0.000 2.550 276 S HA 0.764 5.156 4.470 -0.131 0.000 0.270 276 S C -0.019 174.610 174.600 0.048 0.000 1.145 276 S CA 0.068 58.309 58.200 0.068 0.000 0.852 276 S CB 1.788 65.075 63.200 0.146 0.000 1.119 276 S HN 1.129 nan 8.310 nan 0.000 0.465 277 G N 0.995 109.822 108.800 0.044 0.000 2.588 277 G HA2 0.598 4.479 3.960 -0.131 0.000 0.278 277 G HA3 0.598 4.479 3.960 -0.131 0.000 0.278 277 G C -0.414 174.568 174.900 0.137 0.000 1.307 277 G CA -0.079 45.056 45.100 0.057 0.000 1.016 277 G HN 1.086 nan 8.290 nan 0.000 0.503 278 S N -2.151 113.625 115.700 0.127 0.000 2.558 278 S HA 0.228 4.619 4.470 -0.131 0.000 0.277 278 S C 0.152 174.805 174.600 0.089 0.000 1.143 278 S CA -0.493 57.796 58.200 0.147 0.000 0.865 278 S CB 1.512 64.824 63.200 0.187 0.000 1.102 278 S HN 0.580 nan 8.310 nan 0.000 0.454 279 E N 1.009 121.252 120.200 0.073 0.000 2.516 279 E HA -0.042 4.230 4.350 -0.131 0.000 0.199 279 E C 0.280 176.918 176.600 0.063 0.000 1.069 279 E CA 0.785 57.224 56.400 0.065 0.000 0.876 279 E CB -0.011 29.760 29.700 0.117 0.000 0.843 279 E HN 0.617 nan 8.360 nan 0.000 0.530 280 D N -0.602 119.851 120.400 0.089 0.000 2.368 280 D HA -0.025 4.537 4.640 -0.131 0.000 0.218 280 D C -0.084 176.275 176.300 0.098 0.000 1.112 280 D CA -0.225 53.835 54.000 0.100 0.000 0.834 280 D CB 0.011 40.891 40.800 0.133 0.000 0.953 280 D HN -0.111 nan 8.370 nan 0.000 0.505 281 N N -0.608 118.143 118.700 0.085 0.000 2.948 281 N HA -0.154 4.507 4.740 -0.131 0.000 0.239 281 N C -0.620 174.958 175.510 0.114 0.000 0.954 281 N CA 0.527 53.630 53.050 0.087 0.000 0.941 281 N CB -1.676 36.864 38.487 0.088 0.000 1.101 281 N HN 0.406 nan 8.380 nan 0.000 0.579 282 L N 0.307 121.598 121.223 0.114 0.000 2.334 282 L HA 0.625 4.887 4.340 -0.131 0.000 0.272 282 L C 0.509 177.400 176.870 0.035 0.000 1.020 282 L CA -1.131 53.729 54.840 0.032 0.000 0.812 282 L CB 1.798 43.808 42.059 -0.081 0.000 1.264 282 L HN -0.245 nan 8.230 nan 0.000 0.439 283 V N 1.822 121.635 119.914 -0.169 0.000 2.364 283 V HA 0.254 4.295 4.120 -0.131 0.000 0.272 283 V C -0.604 175.282 176.094 -0.346 0.000 1.036 283 V CA -0.390 61.774 62.300 -0.226 0.000 0.880 283 V CB 0.581 32.134 31.823 -0.450 0.000 0.991 283 V HN 0.394 nan 8.190 nan 0.000 0.460 284 Y N 5.054 125.107 120.300 -0.412 0.000 2.308 284 Y HA 0.614 5.105 4.550 -0.098 0.000 0.329 284 Y C 0.295 175.752 175.900 -0.739 0.000 1.111 284 Y CA -0.471 57.206 58.100 -0.705 0.000 1.179 284 Y CB 1.452 39.282 38.460 -1.049 0.000 1.201 284 Y HN 0.464 nan 8.280 nan 0.000 0.483 285 I N 3.188 123.374 120.570 -0.640 0.000 2.436 285 I HA 0.284 4.376 4.170 -0.131 0.000 0.289 285 I C -0.981 174.937 176.117 -0.331 0.000 1.010 285 I CA -0.633 60.440 61.300 -0.377 0.000 1.098 285 I CB 1.358 39.125 38.000 -0.388 0.000 1.266 285 I HN 0.457 nan 8.210 nan 0.000 0.434 286 W N 3.640 124.948 121.300 0.012 0.000 2.706 286 W HA 0.320 4.923 4.660 -0.094 0.000 0.346 286 W C 0.021 176.715 176.519 0.291 0.000 1.071 286 W CA -0.688 56.728 57.345 0.118 0.000 1.206 286 W CB 1.655 31.188 29.460 0.122 0.000 1.413 286 W HN 0.422 nan 8.180 nan 0.000 0.542 287 N N 2.738 121.793 118.700 0.591 0.000 2.438 287 N HA -0.044 4.618 4.740 -0.131 0.000 0.267 287 N C 0.804 176.587 175.510 0.455 0.000 1.222 287 N CA 0.119 53.519 53.050 0.583 0.000 0.930 287 N CB 1.102 39.844 38.487 0.425 0.000 1.083 287 N HN 0.492 nan 8.380 nan 0.000 0.476 288 L N 4.856 126.268 121.223 0.315 0.000 2.043 288 L HA -0.228 4.033 4.340 -0.131 0.000 0.212 288 L C 2.035 179.072 176.870 0.278 0.000 1.075 288 L CA 1.710 56.703 54.840 0.255 0.000 0.752 288 L CB -0.126 42.010 42.059 0.127 0.000 0.891 288 L HN 0.597 nan 8.230 nan 0.000 0.432 289 Q N -0.792 119.109 119.800 0.167 0.000 2.062 289 Q HA -0.106 4.155 4.340 -0.131 0.000 0.196 289 Q C 2.325 178.382 176.000 0.095 0.000 0.967 289 Q CA 2.048 57.911 55.803 0.100 0.000 0.832 289 Q CB -0.946 27.825 28.738 0.055 0.000 0.899 289 Q HN 0.732 nan 8.270 nan 0.000 0.442 290 T N -1.686 112.950 114.554 0.137 0.000 3.023 290 T HA 0.014 4.285 4.350 -0.131 0.000 0.266 290 T C 0.676 175.447 174.700 0.118 0.000 1.093 290 T CA 0.798 62.967 62.100 0.114 0.000 1.129 290 T CB 0.072 69.015 68.868 0.125 0.000 0.899 290 T HN 0.387 nan 8.240 nan 0.000 0.491 291 K N 0.279 120.801 120.400 0.204 0.000 3.500 291 K HA -0.148 4.093 4.320 -0.131 0.000 0.313 291 K C -0.206 176.624 176.600 0.383 0.000 1.338 291 K CA 1.074 57.482 56.287 0.201 0.000 0.963 291 K CB -1.681 30.705 32.500 -0.191 0.000 1.267 291 K HN 0.609 nan 8.250 nan 0.000 0.448 292 E N 0.948 121.349 120.200 0.335 0.000 2.354 292 E HA 0.188 4.460 4.350 -0.131 0.000 0.269 292 E C 0.198 176.997 176.600 0.333 0.000 1.036 292 E CA -0.330 56.245 56.400 0.292 0.000 0.876 292 E CB 0.692 30.500 29.700 0.181 0.000 1.009 292 E HN 0.140 nan 8.360 nan 0.000 0.416 293 I N 3.334 124.012 120.570 0.179 0.000 2.517 293 I HA -0.080 4.012 4.170 -0.131 0.000 0.285 293 I C 1.413 177.472 176.117 -0.097 0.000 1.106 293 I CA -0.014 61.214 61.300 -0.119 0.000 1.402 293 I CB 0.575 38.467 38.000 -0.180 0.000 1.399 293 I HN 0.436 nan 8.210 nan 0.000 0.535 294 V N 2.062 121.877 119.914 -0.165 0.000 3.263 294 V HA 0.275 4.316 4.120 -0.131 0.000 0.248 294 V C 0.572 176.500 176.094 -0.276 0.000 1.145 294 V CA 0.399 62.588 62.300 -0.185 0.000 1.107 294 V CB -0.080 31.619 31.823 -0.206 0.000 0.797 294 V HN 0.831 nan 8.190 nan 0.000 0.467 295 Q N -0.088 119.494 119.800 -0.363 0.000 2.426 295 Q HA 0.539 4.801 4.340 -0.131 0.000 0.278 295 Q C -1.717 173.972 176.000 -0.517 0.000 1.007 295 Q CA -0.589 54.984 55.803 -0.383 0.000 0.850 295 Q CB 2.957 31.481 28.738 -0.356 0.000 1.427 295 Q HN 0.390 nan 8.270 nan 0.000 0.391 296 K N 2.861 122.957 120.400 -0.507 0.000 2.604 296 K HA 0.429 4.670 4.320 -0.131 0.000 0.247 296 K C -1.111 175.202 176.600 -0.478 0.000 0.956 296 K CA -0.386 55.510 56.287 -0.652 0.000 0.896 296 K CB 1.227 33.309 32.500 -0.695 0.000 1.131 296 K HN 0.444 nan 8.250 nan 0.000 0.440 297 L N 3.039 123.937 121.223 -0.542 0.000 2.278 297 L HA 0.302 4.563 4.340 -0.131 0.000 0.287 297 L C 0.336 177.015 176.870 -0.320 0.000 1.072 297 L CA -0.414 54.076 54.840 -0.583 0.000 0.819 297 L CB 0.676 41.963 42.059 -1.286 0.000 1.176 297 L HN 0.496 nan 8.230 nan 0.000 0.435 298 Q N 1.829 121.573 119.800 -0.093 0.000 2.222 298 Q HA 0.575 4.836 4.340 -0.131 0.000 0.252 298 Q C 0.395 176.533 176.000 0.230 0.000 0.926 298 Q CA 0.447 56.276 55.803 0.045 0.000 0.899 298 Q CB 1.815 30.556 28.738 0.005 0.000 1.250 298 Q HN 0.845 nan 8.270 nan 0.000 0.441 299 G N 2.009 110.909 108.800 0.166 0.000 4.460 299 G HA2 -0.096 3.785 3.960 -0.131 0.000 0.182 299 G HA3 -0.096 3.785 3.960 -0.131 0.000 0.182 299 G C -0.384 174.518 174.900 0.003 0.000 1.512 299 G CA -0.544 44.612 45.100 0.092 0.000 0.856 299 G HN 0.661 nan 8.290 nan 0.000 0.289 300 H N 1.530 120.687 119.070 0.146 0.000 2.852 300 H HA 0.347 4.824 4.556 -0.133 0.000 0.362 300 H C 1.396 176.750 175.328 0.045 0.000 1.122 300 H CA 1.449 57.546 56.048 0.082 0.000 1.419 300 H CB 1.479 31.296 29.762 0.091 0.000 1.401 300 H HN 0.442 nan 8.280 nan 0.000 0.609 301 T N -1.725 112.932 114.554 0.172 0.000 3.044 301 T HA 0.128 4.400 4.350 -0.131 0.000 0.260 301 T C 0.194 174.931 174.700 0.061 0.000 1.019 301 T CA -0.332 61.821 62.100 0.088 0.000 0.921 301 T CB 0.470 69.372 68.868 0.058 0.000 1.053 301 T HN 0.438 nan 8.240 nan 0.000 0.533 302 D N 0.083 120.515 120.400 0.053 0.000 2.626 302 D HA 0.379 4.940 4.640 -0.131 0.000 0.278 302 D C -0.652 175.614 176.300 -0.057 0.000 1.211 302 D CA -0.744 53.250 54.000 -0.010 0.000 0.903 302 D CB 2.173 42.954 40.800 -0.032 0.000 1.408 302 D HN -0.054 nan 8.370 nan 0.000 0.454 303 V N 1.112 120.952 119.914 -0.123 0.000 2.678 303 V HA -0.013 4.028 4.120 -0.131 0.000 0.304 303 V C 0.392 176.369 176.094 -0.195 0.000 1.086 303 V CA 0.128 62.322 62.300 -0.177 0.000 1.246 303 V CB 0.447 32.030 31.823 -0.400 0.000 0.861 303 V HN 0.301 nan 8.190 nan 0.000 0.491 304 V N 7.503 127.335 119.914 -0.136 0.000 2.313 304 V HA 0.105 4.146 4.120 -0.131 0.000 0.252 304 V C 1.030 177.062 176.094 -0.103 0.000 1.112 304 V CA 0.023 62.218 62.300 -0.176 0.000 0.984 304 V CB 0.454 32.209 31.823 -0.114 0.000 1.157 304 V HN 0.819 nan 8.190 nan 0.000 0.493 305 I N 3.706 124.203 120.570 -0.122 0.000 2.546 305 I HA 0.035 4.126 4.170 -0.131 0.000 0.255 305 I C 1.127 177.314 176.117 0.116 0.000 1.163 305 I CA 1.173 62.456 61.300 -0.027 0.000 1.457 305 I CB 0.380 38.343 38.000 -0.062 0.000 1.092 305 I HN 0.593 nan 8.210 nan 0.000 0.434 306 S N -0.997 114.732 115.700 0.049 0.000 2.548 306 S HA 0.697 5.088 4.470 -0.131 0.000 0.276 306 S C -0.478 174.098 174.600 -0.040 0.000 1.129 306 S CA -0.199 58.038 58.200 0.061 0.000 0.931 306 S CB 0.959 64.110 63.200 -0.082 0.000 1.068 306 S HN 0.327 nan 8.310 nan 0.000 0.480 307 T N 0.933 115.458 114.554 -0.048 0.000 2.909 307 T HA 0.911 5.183 4.350 -0.131 0.000 0.299 307 T C -0.624 174.048 174.700 -0.047 0.000 1.073 307 T CA -0.728 61.350 62.100 -0.037 0.000 0.999 307 T CB 1.515 70.364 68.868 -0.031 0.000 1.098 307 T HN 1.172 nan 8.240 nan 0.000 0.477 308 A N 0.728 123.562 122.820 0.022 0.000 2.515 308 A HA 0.723 4.965 4.320 -0.131 0.000 0.298 308 A C -0.697 177.087 177.584 0.334 0.000 1.059 308 A CA -0.883 51.227 52.037 0.121 0.000 0.698 308 A CB 1.227 20.239 19.000 0.021 0.000 1.289 308 A HN 1.090 nan 8.150 nan 0.000 0.404 309 C N 1.064 120.582 119.300 0.363 0.000 2.329 309 C HA 0.580 4.961 4.460 -0.131 0.000 0.329 309 C C 0.492 175.631 174.990 0.249 0.000 1.275 309 C CA -0.211 59.004 59.018 0.328 0.000 1.726 309 C CB -0.003 27.877 27.740 0.233 0.000 2.291 309 C HN 1.031 nan 8.230 nan 0.000 0.514 310 H N 5.347 124.293 119.070 -0.207 0.000 2.928 310 H HA 0.105 4.582 4.556 -0.131 0.000 0.338 310 H C -1.090 174.091 175.328 -0.245 0.000 1.047 310 H CA -0.257 55.347 56.048 -0.739 0.000 1.435 310 H CB 1.002 30.246 29.762 -0.863 0.000 1.428 310 H HN 0.453 nan 8.280 nan 0.000 0.590 311 P HA -0.184 nan 4.420 nan 0.000 0.215 311 P C 0.885 178.173 177.300 -0.019 0.000 1.153 311 P CA 2.357 65.330 63.100 -0.212 0.000 0.853 311 P CB 0.302 31.836 31.700 -0.277 0.000 0.788 312 T N -5.718 108.908 114.554 0.120 0.000 2.964 312 T HA 0.160 4.431 4.350 -0.131 0.000 0.249 312 T C 0.790 175.612 174.700 0.204 0.000 1.000 312 T CA -0.120 62.082 62.100 0.170 0.000 0.992 312 T CB 0.128 69.081 68.868 0.143 0.000 1.087 312 T HN -0.094 nan 8.240 nan 0.000 0.489 313 E N 2.324 122.712 120.200 0.314 0.000 2.227 313 E HA 0.382 4.653 4.350 -0.131 0.000 0.268 313 E C -0.611 176.046 176.600 0.095 0.000 0.990 313 E CA -0.696 55.741 56.400 0.061 0.000 0.856 313 E CB 0.814 30.399 29.700 -0.191 0.000 1.159 313 E HN 0.208 nan 8.360 nan 0.000 0.401 314 N N 1.903 120.661 118.700 0.096 0.000 3.178 314 N HA 0.188 4.849 4.740 -0.131 0.000 0.300 314 N C -0.452 175.240 175.510 0.304 0.000 1.242 314 N CA 0.245 53.416 53.050 0.202 0.000 1.192 314 N CB -0.224 38.308 38.487 0.074 0.000 1.463 314 N HN 0.273 nan 8.380 nan 0.000 0.539 315 I N 1.142 121.888 120.570 0.292 0.000 2.465 315 I HA 0.434 4.525 4.170 -0.131 0.000 0.291 315 I C 0.051 176.403 176.117 0.391 0.000 1.014 315 I CA -0.708 60.785 61.300 0.321 0.000 1.093 315 I CB 1.902 39.923 38.000 0.034 0.000 1.267 315 I HN -0.086 nan 8.210 nan 0.000 0.431 316 I N 4.872 125.702 120.570 0.433 0.000 2.441 316 I HA 0.627 4.718 4.170 -0.131 0.000 0.295 316 I C 0.031 176.453 176.117 0.509 0.000 0.994 316 I CA -0.505 60.984 61.300 0.316 0.000 1.144 316 I CB 1.971 39.878 38.000 -0.155 0.000 1.314 316 I HN 0.635 nan 8.210 nan 0.000 0.445 317 A N 4.664 127.726 122.820 0.404 0.000 2.318 317 A HA 0.776 5.018 4.320 -0.131 0.000 0.317 317 A C -0.408 177.272 177.584 0.161 0.000 1.159 317 A CA -0.439 51.716 52.037 0.197 0.000 0.799 317 A CB 1.165 20.014 19.000 -0.252 0.000 1.194 317 A HN 0.693 nan 8.150 nan 0.000 0.479 318 S N 0.938 116.801 115.700 0.272 0.000 2.568 318 S HA 0.914 5.305 4.470 -0.131 0.000 0.293 318 S C -0.433 174.258 174.600 0.151 0.000 1.089 318 S CA -0.127 58.214 58.200 0.234 0.000 0.945 318 S CB 1.904 65.367 63.200 0.437 0.000 1.077 318 S HN 2.072 nan 8.310 nan 0.000 0.485 319 A N 0.830 123.610 122.820 -0.068 0.000 2.475 319 A HA 0.965 5.207 4.320 -0.131 0.000 0.301 319 A C -0.310 177.070 177.584 -0.339 0.000 1.059 319 A CA -0.603 51.344 52.037 -0.150 0.000 0.710 319 A CB 1.354 20.288 19.000 -0.110 0.000 1.288 319 A HN 1.723 nan 8.150 nan 0.000 0.408 320 A N 1.193 123.813 122.820 -0.333 0.000 2.387 320 A HA 0.822 5.063 4.320 -0.131 0.000 0.303 320 A C -0.037 177.448 177.584 -0.166 0.000 1.145 320 A CA -0.655 51.192 52.037 -0.317 0.000 0.801 320 A CB 0.538 19.322 19.000 -0.360 0.000 1.342 320 A HN 0.872 nan 8.150 nan 0.000 0.440 321 L N -0.529 120.594 121.223 -0.167 0.000 2.506 321 L HA 0.143 4.404 4.340 -0.131 0.000 0.199 321 L C 2.009 178.835 176.870 -0.074 0.000 1.178 321 L CA 0.016 54.771 54.840 -0.140 0.000 0.868 321 L CB -0.054 41.873 42.059 -0.221 0.000 1.451 321 L HN 1.036 nan 8.230 nan 0.000 0.526 322 E N 0.564 120.733 120.200 -0.053 0.000 2.086 322 E HA -0.256 4.015 4.350 -0.131 0.000 0.200 322 E C 1.578 178.175 176.600 -0.004 0.000 1.012 322 E CA 2.231 58.619 56.400 -0.019 0.000 0.812 322 E CB -0.182 29.515 29.700 -0.006 0.000 0.743 322 E HN 0.558 nan 8.360 nan 0.000 0.453 323 N N -0.377 118.321 118.700 -0.004 0.000 2.550 323 N HA -0.085 4.577 4.740 -0.131 0.000 0.186 323 N C 0.955 176.475 175.510 0.018 0.000 1.110 323 N CA 0.587 53.642 53.050 0.009 0.000 0.912 323 N CB 0.150 38.643 38.487 0.011 0.000 0.968 323 N HN 0.197 nan 8.380 nan 0.000 0.448 324 D N 0.528 120.940 120.400 0.020 0.000 3.234 324 D HA 0.068 4.630 4.640 -0.131 0.000 0.281 324 D C 0.327 176.656 176.300 0.048 0.000 1.405 324 D CA 0.782 54.811 54.000 0.048 0.000 1.115 324 D CB 0.433 41.284 40.800 0.086 0.000 1.198 324 D HN -0.152 nan 8.370 nan 0.000 0.388 325 K N -0.053 120.367 120.400 0.034 0.000 3.500 325 K HA -0.140 4.102 4.320 -0.131 0.000 0.313 325 K C 0.034 176.679 176.600 0.074 0.000 1.338 325 K CA 1.080 57.394 56.287 0.044 0.000 0.963 325 K CB -2.379 30.156 32.500 0.058 0.000 1.267 325 K HN 0.458 nan 8.250 nan 0.000 0.448 326 T N -1.011 113.591 114.554 0.081 0.000 2.943 326 T HA 0.725 4.997 4.350 -0.131 0.000 0.284 326 T C 0.158 174.919 174.700 0.101 0.000 1.015 326 T CA -0.982 61.156 62.100 0.063 0.000 1.042 326 T CB 1.637 70.519 68.868 0.023 0.000 1.055 326 T HN 0.176 nan 8.240 nan 0.000 0.500 327 I N 1.515 122.061 120.570 -0.039 0.000 2.441 327 I HA 0.475 4.566 4.170 -0.131 0.000 0.295 327 I C 0.211 176.259 176.117 -0.116 0.000 0.994 327 I CA -0.818 60.438 61.300 -0.072 0.000 1.144 327 I CB 1.835 39.656 38.000 -0.298 0.000 1.314 327 I HN 0.554 nan 8.210 nan 0.000 0.445 328 K N 6.261 126.645 120.400 -0.026 0.000 2.259 328 K HA 0.680 4.922 4.320 -0.131 0.000 0.252 328 K C -1.329 175.130 176.600 -0.235 0.000 0.936 328 K CA -0.681 55.439 56.287 -0.278 0.000 0.810 328 K CB 2.332 34.483 32.500 -0.582 0.000 1.143 328 K HN 0.437 nan 8.250 nan 0.000 0.427 329 L N 2.952 124.000 121.223 -0.291 0.000 2.287 329 L HA 0.466 4.727 4.340 -0.131 0.000 0.287 329 L C -1.250 175.536 176.870 -0.140 0.000 1.022 329 L CA -0.747 54.083 54.840 -0.016 0.000 0.814 329 L CB 0.603 42.790 42.059 0.214 0.000 1.217 329 L HN 0.486 nan 8.230 nan 0.000 0.420 330 W N 3.366 124.766 121.300 0.167 0.000 2.632 330 W HA 0.600 5.188 4.660 -0.121 0.000 0.328 330 W C -0.293 176.426 176.519 0.333 0.000 1.044 330 W CA -0.669 56.790 57.345 0.191 0.000 1.225 330 W CB 1.397 30.950 29.460 0.154 0.000 1.396 330 W HN 0.214 nan 8.180 nan 0.000 0.499 331 K N 1.743 122.399 120.400 0.427 0.000 2.316 331 K HA 0.709 4.950 4.320 -0.131 0.000 0.251 331 K C -0.655 175.888 176.600 -0.096 0.000 0.934 331 K CA -0.936 55.479 56.287 0.214 0.000 0.802 331 K CB 2.453 35.016 32.500 0.105 0.000 1.171 331 K HN 0.330 nan 8.250 nan 0.000 0.426 332 S N 0.420 115.831 115.700 -0.482 0.000 2.599 332 S HA 0.224 4.615 4.470 -0.131 0.000 0.294 332 S C -0.146 174.274 174.600 -0.301 0.000 1.094 332 S CA -0.690 57.118 58.200 -0.653 0.000 0.931 332 S CB 1.127 63.419 63.200 -1.513 0.000 1.093 332 S HN 0.584 nan 8.310 nan 0.000 0.488 333 D N 0.853 121.134 120.400 -0.199 0.000 2.289 333 D HA 0.112 4.673 4.640 -0.131 0.000 0.207 333 D C 0.889 177.162 176.300 -0.045 0.000 0.966 333 D CA 0.793 54.737 54.000 -0.093 0.000 0.868 333 D CB -0.040 40.721 40.800 -0.064 0.000 0.943 333 D HN 0.622 nan 8.370 nan 0.000 0.514 334 C N 0.000 119.278 119.300 -0.036 0.000 2.653 334 C HA 0.000 4.381 4.460 -0.131 0.000 0.325 334 C CA 0.000 59.081 59.018 0.105 0.000 1.963 334 C CB 0.000 27.826 27.740 0.144 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568