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 3k2d_1_A DATA FIRST_RESID 26 DATA SEQUENCE GHMDTSKVKV GVMAGAEAQV AEVAAKVAKE KYGLDVELVT FTDYVTPNAA DATA SEQUENCE LDDGSIDMNA FQHKPYLDRQ VEDRDYKLTI AGNTFVYPIA GYSKQVKSVA DATA SEQUENCE ALADGVRIAV PNDPTNLGRS LLLLEQQGLI KLRPEVGLLA TVRDIVENPK DATA SEQUENCE NITIMELDAA QLPRSLDDVA LSIINTTYAS SINLTPEKDG VFVEDKESPY DATA SEQUENCE VNLIVARQDN VQNENVQNFV KAYQTEEVYT AAKEIFK 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 26 G C 0.000 174.931 174.900 0.052 0.000 0.946 26 G CA 0.000 45.108 45.100 0.014 0.000 0.502 27 H N -0.615 118.455 119.070 0.001 0.000 2.586 27 H HA 0.726 5.282 4.556 -0.001 0.000 0.273 27 H C 0.464 175.792 175.328 0.001 0.000 0.997 27 H CA 0.180 56.229 56.048 0.001 0.000 1.177 27 H CB 0.408 30.170 29.762 0.001 0.000 1.471 27 H HN 0.438 nan 8.280 nan 0.000 0.538 28 M N 0.839 120.234 119.600 -0.340 0.000 2.449 28 M HA 0.233 4.712 4.480 -0.001 0.000 0.291 28 M C -2.114 174.078 176.300 -0.179 0.000 1.148 28 M CA -0.686 54.456 55.300 -0.263 0.000 0.925 28 M CB 2.111 34.459 32.600 -0.421 0.000 1.767 28 M HN 0.043 nan 8.290 nan 0.000 0.503 29 D N 1.776 122.118 120.400 -0.096 0.000 2.217 29 D HA 0.442 5.081 4.640 -0.001 0.000 0.248 29 D C -0.507 175.761 176.300 -0.053 0.000 1.008 29 D CA 0.099 54.059 54.000 -0.066 0.000 0.914 29 D CB 2.010 42.786 40.800 -0.040 0.000 1.182 29 D HN 0.487 nan 8.370 nan 0.000 0.451 30 T N 0.571 115.101 114.554 -0.040 0.000 2.926 30 T HA 0.065 4.415 4.350 -0.001 0.000 0.307 30 T C 0.496 175.187 174.700 -0.015 0.000 1.059 30 T CA 0.031 62.116 62.100 -0.025 0.000 1.122 30 T CB 0.519 69.379 68.868 -0.014 0.000 0.972 30 T HN 0.205 nan 8.240 nan 0.000 0.545 31 S N 2.643 118.339 115.700 -0.008 0.000 2.488 31 S HA 0.238 4.708 4.470 -0.001 0.000 0.278 31 S C -0.239 174.363 174.600 0.004 0.000 1.259 31 S CA -0.174 58.025 58.200 -0.002 0.000 1.061 31 S CB -0.262 62.940 63.200 0.003 0.000 0.910 31 S HN 0.509 nan 8.310 nan 0.000 0.491 32 K N 2.598 122.999 120.400 0.000 0.000 2.444 32 K HA 0.643 4.962 4.320 -0.001 0.000 0.252 32 K C -1.458 175.139 176.600 -0.005 0.000 0.993 32 K CA -0.997 55.291 56.287 0.002 0.000 0.847 32 K CB 2.072 34.571 32.500 -0.002 0.000 1.340 32 K HN 0.414 nan 8.250 nan 0.000 0.446 33 V N 1.587 121.494 119.914 -0.011 0.000 2.540 33 V HA 0.326 4.445 4.120 -0.001 0.000 0.302 33 V C -1.297 174.763 176.094 -0.056 0.000 1.035 33 V CA -0.729 61.553 62.300 -0.031 0.000 0.873 33 V CB 1.410 33.213 31.823 -0.033 0.000 0.992 33 V HN 0.579 nan 8.190 nan 0.000 0.428 34 K N 5.306 125.675 120.400 -0.052 0.000 2.285 34 K HA 0.569 4.888 4.320 -0.001 0.000 0.286 34 K C -1.004 175.546 176.600 -0.083 0.000 1.072 34 K CA -0.345 55.911 56.287 -0.050 0.000 0.913 34 K CB 1.637 34.127 32.500 -0.016 0.000 1.067 34 K HN 0.542 nan 8.250 nan 0.000 0.479 35 V N 2.383 122.227 119.914 -0.117 0.000 2.417 35 V HA 0.368 4.487 4.120 -0.001 0.000 0.291 35 V C 0.495 176.585 176.094 -0.007 0.000 1.024 35 V CA -0.938 61.264 62.300 -0.164 0.000 0.861 35 V CB 1.704 33.270 31.823 -0.428 0.000 0.985 35 V HN 0.901 nan 8.190 nan 0.000 0.436 36 G N 3.449 112.273 108.800 0.039 0.000 2.338 36 G HA2 0.630 4.590 3.960 -0.001 0.000 0.298 36 G HA3 0.630 4.590 3.960 -0.001 0.000 0.298 36 G C -0.522 174.463 174.900 0.141 0.000 1.140 36 G CA -0.171 45.026 45.100 0.162 0.000 0.860 36 G HN 1.025 nan 8.290 nan 0.000 0.470 37 V N 0.380 120.439 119.914 0.242 0.000 3.182 37 V HA 0.739 4.858 4.120 -0.001 0.000 0.308 37 V C -0.434 175.793 176.094 0.222 0.000 1.240 37 V CA -1.621 60.814 62.300 0.225 0.000 1.063 37 V CB 2.057 34.024 31.823 0.241 0.000 1.076 37 V HN 0.540 nan 8.190 nan 0.000 0.446 38 M N 2.157 121.871 119.600 0.190 0.000 2.233 38 M HA 0.668 5.148 4.480 -0.001 0.000 0.355 38 M C 0.502 176.841 176.300 0.066 0.000 1.191 38 M CA -0.292 55.082 55.300 0.123 0.000 1.101 38 M CB 0.910 33.565 32.600 0.091 0.000 1.592 38 M HN 1.161 nan 8.290 nan 0.000 0.461 39 A N 2.112 124.947 122.820 0.026 0.000 2.507 39 A HA 0.513 4.833 4.320 -0.001 0.000 0.235 39 A C 1.043 178.609 177.584 -0.029 0.000 1.070 39 A CA 0.890 52.924 52.037 -0.004 0.000 0.768 39 A CB -0.552 18.439 19.000 -0.015 0.000 1.011 39 A HN 1.257 nan 8.150 nan 0.000 0.502 40 G N 0.028 108.811 108.800 -0.027 0.000 2.475 40 G HA2 0.216 4.175 3.960 -0.001 0.000 0.223 40 G HA3 0.216 4.175 3.960 -0.001 0.000 0.223 40 G C 1.197 176.064 174.900 -0.055 0.000 1.201 40 G CA 1.153 46.223 45.100 -0.049 0.000 0.962 40 G HN 2.059 nan 8.290 nan 0.000 0.586 41 A N -0.482 122.278 122.820 -0.100 0.000 1.903 41 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 41 A C 2.106 179.675 177.584 -0.025 0.000 1.191 41 A CA 2.698 54.618 52.037 -0.194 0.000 0.638 41 A CB -0.717 18.044 19.000 -0.399 0.000 0.823 41 A HN 0.830 nan 8.150 nan 0.000 0.451 42 E N -0.705 119.564 120.200 0.115 0.000 2.150 42 E HA -0.049 4.301 4.350 -0.001 0.000 0.193 42 E C 2.242 178.967 176.600 0.207 0.000 0.985 42 E CA 0.756 57.302 56.400 0.242 0.000 0.814 42 E CB -0.236 29.592 29.700 0.213 0.000 0.752 42 E HN 0.652 nan 8.360 nan 0.000 0.466 43 A N 1.008 123.899 122.820 0.120 0.000 1.969 43 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 43 A C 1.986 179.619 177.584 0.082 0.000 1.169 43 A CA 1.034 53.137 52.037 0.109 0.000 0.635 43 A CB -0.255 18.780 19.000 0.059 0.000 0.810 43 A HN 0.166 nan 8.150 nan 0.000 0.445 44 Q N -0.431 119.392 119.800 0.039 0.000 2.124 44 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 44 Q C 2.101 178.116 176.000 0.026 0.000 0.977 44 Q CA 1.619 57.425 55.803 0.005 0.000 0.850 44 Q CB -0.324 28.381 28.738 -0.056 0.000 0.901 44 Q HN 0.514 nan 8.270 nan 0.000 0.429 45 V N 0.894 120.853 119.914 0.076 0.000 2.358 45 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 45 V C 2.272 178.352 176.094 -0.024 0.000 1.047 45 V CA 1.743 64.088 62.300 0.075 0.000 1.035 45 V CB -0.936 31.044 31.823 0.261 0.000 0.658 45 V HN 0.374 nan 8.190 nan 0.000 0.452 46 A N -0.334 122.546 122.820 0.099 0.000 1.972 46 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 46 A C 2.157 179.826 177.584 0.143 0.000 1.169 46 A CA 2.042 54.188 52.037 0.182 0.000 0.635 46 A CB -0.481 18.725 19.000 0.343 0.000 0.810 46 A HN 0.565 nan 8.150 nan 0.000 0.446 47 E N -0.382 119.871 120.200 0.089 0.000 2.077 47 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 47 E C 1.897 178.523 176.600 0.043 0.000 0.989 47 E CA 1.463 57.904 56.400 0.068 0.000 0.800 47 E CB -0.189 29.534 29.700 0.037 0.000 0.746 47 E HN 0.338 nan 8.360 nan 0.000 0.452 48 V N 0.604 120.519 119.914 0.002 0.000 2.358 48 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 48 V C 2.301 178.376 176.094 -0.033 0.000 1.047 48 V CA 1.648 63.937 62.300 -0.019 0.000 1.035 48 V CB -0.926 30.876 31.823 -0.035 0.000 0.658 48 V HN 0.403 nan 8.190 nan 0.000 0.452 49 A N 0.383 123.142 122.820 -0.102 0.000 1.917 49 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 49 A C 2.430 180.041 177.584 0.045 0.000 1.182 49 A CA 2.368 54.310 52.037 -0.158 0.000 0.633 49 A CB -0.864 17.880 19.000 -0.427 0.000 0.819 49 A HN 0.596 nan 8.150 nan 0.000 0.448 50 A N -0.447 122.491 122.820 0.196 0.000 1.933 50 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 50 A C 2.126 179.792 177.584 0.136 0.000 1.175 50 A CA 1.982 54.174 52.037 0.258 0.000 0.628 50 A CB -0.426 18.706 19.000 0.221 0.000 0.814 50 A HN 0.600 nan 8.150 nan 0.000 0.444 51 K N -0.219 120.225 120.400 0.075 0.000 2.001 51 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 51 K C 1.776 178.389 176.600 0.021 0.000 1.048 51 K CA 1.691 58.001 56.287 0.038 0.000 0.932 51 K CB -0.306 32.204 32.500 0.016 0.000 0.715 51 K HN 0.196 nan 8.250 nan 0.000 0.437 52 V N 1.507 121.425 119.914 0.007 0.000 2.490 52 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 52 V C 2.423 178.500 176.094 -0.028 0.000 1.061 52 V CA 1.897 64.181 62.300 -0.026 0.000 1.064 52 V CB -0.612 31.194 31.823 -0.028 0.000 0.670 52 V HN 0.510 nan 8.190 nan 0.000 0.461 53 A N -0.475 122.395 122.820 0.082 0.000 1.969 53 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 53 A C 2.363 180.023 177.584 0.127 0.000 1.169 53 A CA 2.001 54.164 52.037 0.210 0.000 0.635 53 A CB -0.388 18.814 19.000 0.335 0.000 0.810 53 A HN 0.517 nan 8.150 nan 0.000 0.445 54 K N -0.142 120.302 120.400 0.074 0.000 2.116 54 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 54 K C 1.770 178.363 176.600 -0.012 0.000 1.052 54 K CA 1.354 57.669 56.287 0.046 0.000 0.952 54 K CB -0.103 32.423 32.500 0.043 0.000 0.729 54 K HN 0.652 nan 8.250 nan 0.000 0.446 55 E N 0.331 120.500 120.200 -0.052 0.000 2.072 55 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 55 E C 1.943 178.447 176.600 -0.159 0.000 0.982 55 E CA 0.974 57.325 56.400 -0.082 0.000 0.803 55 E CB 0.135 29.790 29.700 -0.074 0.000 0.755 55 E HN 0.231 nan 8.360 nan 0.000 0.453 56 K N -0.073 120.139 120.400 -0.313 0.000 2.098 56 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 56 K C 1.099 177.310 176.600 -0.648 0.000 1.051 56 K CA 0.909 56.834 56.287 -0.604 0.000 0.957 56 K CB 0.227 32.087 32.500 -1.066 0.000 0.738 56 K HN 0.141 nan 8.250 nan 0.000 0.447 57 Y N -0.798 119.521 120.300 0.032 0.000 2.500 57 Y HA 0.298 4.848 4.550 -0.001 0.000 0.246 57 Y C 0.967 176.889 175.900 0.036 0.000 1.146 57 Y CA -0.350 57.771 58.100 0.035 0.000 1.230 57 Y CB 0.684 39.171 38.460 0.046 0.000 1.214 57 Y HN 0.136 nan 8.280 nan 0.000 0.526 58 G N 1.521 110.381 108.800 0.099 0.000 2.249 58 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.273 58 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.273 58 G C -0.114 174.851 174.900 0.108 0.000 1.036 58 G CA 0.177 45.325 45.100 0.080 0.000 0.824 58 G HN 0.388 nan 8.290 nan 0.000 0.504 59 L N 0.954 122.269 121.223 0.154 0.000 2.255 59 L HA 0.332 4.671 4.340 -0.001 0.000 0.289 59 L C -0.594 176.351 176.870 0.125 0.000 1.046 59 L CA -0.698 54.234 54.840 0.154 0.000 0.816 59 L CB 0.610 42.805 42.059 0.226 0.000 1.197 59 L HN 0.018 nan 8.230 nan 0.000 0.427 60 D N 4.578 125.028 120.400 0.084 0.000 2.325 60 D HA 0.230 4.870 4.640 -0.001 0.000 0.251 60 D C -0.319 176.017 176.300 0.060 0.000 1.196 60 D CA 0.085 54.124 54.000 0.065 0.000 0.866 60 D CB 2.073 42.896 40.800 0.038 0.000 1.101 60 D HN 0.146 nan 8.370 nan 0.000 0.476 61 V N 2.421 122.378 119.914 0.072 0.000 2.581 61 V HA 0.296 4.415 4.120 -0.001 0.000 0.303 61 V C 0.161 176.270 176.094 0.025 0.000 1.041 61 V CA -0.796 61.531 62.300 0.045 0.000 0.907 61 V CB 2.188 34.068 31.823 0.094 0.000 0.994 61 V HN 0.450 nan 8.190 nan 0.000 0.442 62 E N 3.860 124.055 120.200 -0.008 0.000 2.182 62 E HA 0.442 4.791 4.350 -0.001 0.000 0.258 62 E C -1.520 175.071 176.600 -0.015 0.000 0.879 62 E CA -0.774 55.621 56.400 -0.007 0.000 0.754 62 E CB 1.316 31.008 29.700 -0.013 0.000 1.162 62 E HN 0.407 nan 8.360 nan 0.000 0.419 63 L N 4.300 125.527 121.223 0.005 0.000 2.380 63 L HA 0.265 4.604 4.340 -0.001 0.000 0.273 63 L C -0.437 176.432 176.870 -0.002 0.000 1.138 63 L CA -0.365 54.486 54.840 0.018 0.000 0.832 63 L CB 1.383 43.472 42.059 0.050 0.000 1.124 63 L HN 0.469 nan 8.230 nan 0.000 0.454 64 V N 2.214 122.137 119.914 0.015 0.000 2.380 64 V HA 0.345 4.464 4.120 -0.001 0.000 0.286 64 V C 0.215 176.280 176.094 -0.049 0.000 1.015 64 V CA -0.860 61.410 62.300 -0.050 0.000 0.834 64 V CB 1.612 33.438 31.823 0.004 0.000 1.009 64 V HN 0.906 nan 8.190 nan 0.000 0.428 65 T N 1.909 116.367 114.554 -0.160 0.000 2.897 65 T HA 0.745 5.094 4.350 -0.001 0.000 0.294 65 T C -0.734 173.761 174.700 -0.342 0.000 1.004 65 T CA -0.170 61.871 62.100 -0.099 0.000 1.106 65 T CB 0.885 69.713 68.868 -0.068 0.000 0.949 65 T HN 0.175 nan 8.240 nan 0.000 0.520 66 F N 0.524 120.440 119.950 -0.056 0.000 2.603 66 F HA 0.532 5.058 4.527 -0.001 0.000 0.317 66 F C 1.481 177.254 175.800 -0.046 0.000 1.066 66 F CA -0.996 56.964 58.000 -0.067 0.000 0.941 66 F CB 2.513 41.438 39.000 -0.125 0.000 1.291 66 F HN 0.801 nan 8.300 nan 0.000 0.472 67 T N -3.805 110.841 114.554 0.153 0.000 3.010 67 T HA 0.179 4.529 4.350 -0.001 0.000 0.257 67 T C -0.251 174.526 174.700 0.128 0.000 1.020 67 T CA 0.016 62.184 62.100 0.114 0.000 0.938 67 T CB 0.153 69.066 68.868 0.075 0.000 1.049 67 T HN 0.401 nan 8.240 nan 0.000 0.522 68 D N -0.270 120.207 120.400 0.128 0.000 2.498 68 D HA 0.297 4.937 4.640 -0.001 0.000 0.247 68 D C -0.058 176.325 176.300 0.138 0.000 1.070 68 D CA -0.722 53.333 54.000 0.092 0.000 0.842 68 D CB 1.550 42.407 40.800 0.096 0.000 1.361 68 D HN -0.106 nan 8.370 nan 0.000 0.484 69 Y N 1.435 121.829 120.300 0.156 0.000 2.274 69 Y HA -0.135 4.415 4.550 -0.001 0.000 0.290 69 Y C 2.251 178.281 175.900 0.217 0.000 1.145 69 Y CA 0.769 58.968 58.100 0.166 0.000 1.203 69 Y CB -0.699 37.869 38.460 0.180 0.000 0.984 69 Y HN 0.349 nan 8.280 nan 0.000 0.533 70 V N -3.661 116.469 119.914 0.360 0.000 3.510 70 V HA -0.043 4.076 4.120 -0.001 0.000 0.270 70 V C 1.428 177.596 176.094 0.124 0.000 1.201 70 V CA 1.647 64.121 62.300 0.290 0.000 1.166 70 V CB -1.027 30.935 31.823 0.231 0.000 0.825 70 V HN 0.272 nan 8.190 nan 0.000 0.484 71 T N 0.475 115.020 114.554 -0.017 0.000 2.953 71 T HA 0.151 4.500 4.350 -0.001 0.000 0.247 71 T C -0.130 174.279 174.700 -0.485 0.000 1.029 71 T CA 1.272 63.282 62.100 -0.151 0.000 1.144 71 T CB -0.826 68.038 68.868 -0.006 0.000 0.870 71 T HN 0.441 nan 8.240 nan 0.000 0.446 72 P HA -0.140 nan 4.420 nan 0.000 0.217 72 P C 1.342 178.307 177.300 -0.558 0.000 1.162 72 P CA 1.172 63.606 63.100 -1.111 0.000 0.901 72 P CB -0.086 30.566 31.700 -1.747 0.000 0.793 73 N N -1.011 117.513 118.700 -0.293 0.000 2.188 73 N HA -0.095 4.645 4.740 -0.001 0.000 0.184 73 N C 1.715 176.830 175.510 -0.658 0.000 1.018 73 N CA 1.491 54.362 53.050 -0.298 0.000 0.858 73 N CB -0.936 37.484 38.487 -0.111 0.000 0.989 73 N HN 0.081 nan 8.380 nan 0.000 0.426 74 A N 0.997 123.473 122.820 -0.573 0.000 1.933 74 A HA 0.031 4.351 4.320 -0.001 0.000 0.218 74 A C 2.363 179.773 177.584 -0.291 0.000 1.175 74 A CA 1.842 53.590 52.037 -0.480 0.000 0.628 74 A CB -0.703 18.224 19.000 -0.120 0.000 0.814 74 A HN 0.312 nan 8.150 nan 0.000 0.444 75 A N -0.516 122.149 122.820 -0.258 0.000 1.898 75 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 75 A C 2.114 179.613 177.584 -0.142 0.000 1.181 75 A CA 1.668 53.618 52.037 -0.145 0.000 0.620 75 A CB -0.610 18.318 19.000 -0.120 0.000 0.819 75 A HN 0.661 nan 8.150 nan 0.000 0.442 76 L N 0.543 121.644 121.223 -0.205 0.000 1.994 76 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 76 L C 1.937 178.729 176.870 -0.129 0.000 1.071 76 L CA 2.903 57.656 54.840 -0.146 0.000 0.745 76 L CB -0.942 41.032 42.059 -0.142 0.000 0.892 76 L HN 0.496 nan 8.230 nan 0.000 0.431 77 D N -0.950 119.325 120.400 -0.207 0.000 2.117 77 D HA -0.214 4.425 4.640 -0.001 0.000 0.197 77 D C 1.646 177.913 176.300 -0.054 0.000 0.987 77 D CA 1.431 55.352 54.000 -0.131 0.000 0.829 77 D CB -0.052 40.616 40.800 -0.221 0.000 0.961 77 D HN 0.440 nan 8.370 nan 0.000 0.460 78 D N -1.061 119.300 120.400 -0.066 0.000 2.312 78 D HA 0.030 4.669 4.640 -0.001 0.000 0.211 78 D C 1.593 177.885 176.300 -0.012 0.000 0.964 78 D CA 1.334 55.323 54.000 -0.018 0.000 0.877 78 D CB 0.226 41.020 40.800 -0.012 0.000 0.924 78 D HN 0.428 nan 8.370 nan 0.000 0.515 79 G N 0.055 108.841 108.800 -0.025 0.000 2.144 79 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.218 79 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.218 79 G C 1.217 176.113 174.900 -0.008 0.000 0.988 79 G CA 0.506 45.598 45.100 -0.014 0.000 0.659 79 G HN 0.279 nan 8.290 nan 0.000 0.522 80 S N -0.319 115.378 115.700 -0.005 0.000 2.461 80 S HA 0.357 4.826 4.470 -0.001 0.000 0.228 80 S C 1.115 175.728 174.600 0.020 0.000 1.005 80 S CA 1.129 59.338 58.200 0.015 0.000 0.942 80 S CB -0.101 63.123 63.200 0.039 0.000 0.776 80 S HN 1.152 nan 8.310 nan 0.000 0.514 81 I N -2.537 118.034 120.570 0.002 0.000 2.969 81 I HA 0.502 4.672 4.170 -0.001 0.000 0.307 81 I C -0.660 175.440 176.117 -0.028 0.000 1.149 81 I CA -0.888 60.411 61.300 -0.002 0.000 1.008 81 I CB 1.737 39.748 38.000 0.018 0.000 1.232 81 I HN -0.289 nan 8.210 nan 0.000 0.435 82 D N 3.351 123.729 120.400 -0.037 0.000 2.333 82 D HA 0.158 4.797 4.640 -0.001 0.000 0.208 82 D C 0.315 176.587 176.300 -0.047 0.000 0.984 82 D CA 1.255 55.230 54.000 -0.041 0.000 0.873 82 D CB 0.638 41.413 40.800 -0.042 0.000 0.935 82 D HN 0.642 nan 8.370 nan 0.000 0.521 83 M N -0.382 119.181 119.600 -0.062 0.000 2.956 83 M HA 0.302 4.781 4.480 -0.001 0.000 0.272 83 M C -2.292 173.982 176.300 -0.045 0.000 1.132 83 M CA -1.093 54.177 55.300 -0.050 0.000 0.805 83 M CB 2.101 34.671 32.600 -0.051 0.000 1.639 83 M HN -0.215 nan 8.290 nan 0.000 0.520 84 N N 0.316 119.024 118.700 0.013 0.000 2.525 84 N HA 0.861 5.601 4.740 -0.001 0.000 0.270 84 N C -1.953 173.659 175.510 0.171 0.000 1.321 84 N CA -0.455 52.640 53.050 0.075 0.000 0.797 84 N CB 2.481 40.996 38.487 0.047 0.000 1.529 84 N HN 1.045 nan 8.380 nan 0.000 0.491 85 A N 0.435 123.406 122.820 0.253 0.000 2.651 85 A HA 0.607 4.927 4.320 -0.001 0.000 0.290 85 A C -1.160 176.618 177.584 0.323 0.000 1.185 85 A CA -0.648 51.510 52.037 0.201 0.000 0.746 85 A CB -0.745 18.346 19.000 0.151 0.000 1.213 85 A HN 1.048 nan 8.150 nan 0.000 0.429 86 F N 0.354 120.282 119.950 -0.036 0.000 3.064 86 F HA 0.225 4.752 4.527 -0.001 0.000 0.406 86 F C -0.061 175.601 175.800 -0.229 0.000 1.027 86 F CA 0.072 58.032 58.000 -0.067 0.000 0.960 86 F CB -0.351 38.617 39.000 -0.053 0.000 1.418 86 F HN 0.523 nan 8.300 nan 0.000 0.536 87 Q N 1.555 120.628 119.800 -1.212 0.000 2.495 87 Q HA 0.557 4.896 4.340 -0.001 0.000 0.283 87 Q C -1.339 174.363 176.000 -0.496 0.000 1.097 87 Q CA -0.802 54.305 55.803 -1.160 0.000 0.836 87 Q CB 2.110 30.003 28.738 -1.408 0.000 1.426 87 Q HN 0.487 nan 8.270 nan 0.000 0.459 88 H N -1.617 117.304 119.070 -0.248 0.000 2.676 88 H HA 0.373 4.928 4.556 -0.001 0.000 0.352 88 H C 0.372 175.684 175.328 -0.025 0.000 1.193 88 H CA -1.072 54.936 56.048 -0.067 0.000 1.243 88 H CB 1.198 31.010 29.762 0.082 0.000 1.751 88 H HN 0.796 nan 8.280 nan 0.000 0.567 89 K N 0.125 120.628 120.400 0.172 0.000 2.032 89 K HA -0.086 4.233 4.320 -0.001 0.000 0.209 89 K C -0.914 175.779 176.600 0.155 0.000 1.048 89 K CA 1.638 57.983 56.287 0.096 0.000 0.927 89 K CB -1.118 31.387 32.500 0.008 0.000 0.712 89 K HN 0.476 nan 8.250 nan 0.000 0.441 90 P HA -0.201 nan 4.420 nan 0.000 0.216 90 P C 0.837 178.289 177.300 0.254 0.000 1.153 90 P CA 1.242 64.452 63.100 0.183 0.000 0.858 90 P CB -0.108 31.683 31.700 0.151 0.000 0.789 91 Y N -0.024 120.446 120.300 0.283 0.000 2.200 91 Y HA -0.154 4.395 4.550 -0.000 0.000 0.290 91 Y C 2.131 178.032 175.900 0.002 0.000 1.137 91 Y CA 1.097 59.229 58.100 0.053 0.000 1.163 91 Y CB -0.885 37.404 38.460 -0.285 0.000 0.988 91 Y HN -0.205 nan 8.280 nan 0.000 0.518 92 L N 0.381 121.696 121.223 0.153 0.000 2.027 92 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 92 L C 1.847 178.735 176.870 0.030 0.000 1.074 92 L CA 2.235 57.129 54.840 0.091 0.000 0.745 92 L CB -1.013 41.085 42.059 0.065 0.000 0.898 92 L HN 0.117 nan 8.230 nan 0.000 0.433 93 D N -0.403 120.013 120.400 0.026 0.000 2.104 93 D HA -0.237 4.402 4.640 -0.001 0.000 0.194 93 D C 2.286 178.567 176.300 -0.031 0.000 0.994 93 D CA 1.444 55.446 54.000 0.003 0.000 0.830 93 D CB -0.188 40.615 40.800 0.005 0.000 0.959 93 D HN 0.216 nan 8.370 nan 0.000 0.452 94 R N 0.986 121.451 120.500 -0.058 0.000 2.081 94 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 94 R C 2.103 178.320 176.300 -0.138 0.000 1.131 94 R CA 1.702 57.743 56.100 -0.098 0.000 0.960 94 R CB -0.615 29.613 30.300 -0.121 0.000 0.856 94 R HN 0.185 nan 8.270 nan 0.000 0.436 95 Q N -0.730 118.961 119.800 -0.182 0.000 2.172 95 Q HA -0.028 4.311 4.340 -0.001 0.000 0.200 95 Q C 1.776 177.721 176.000 -0.092 0.000 0.964 95 Q CA 1.415 57.138 55.803 -0.132 0.000 0.855 95 Q CB 0.117 28.811 28.738 -0.073 0.000 0.918 95 Q HN 0.250 nan 8.270 nan 0.000 0.444 96 V N 0.793 120.690 119.914 -0.028 0.000 2.427 96 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 96 V C 2.139 178.171 176.094 -0.103 0.000 1.051 96 V CA 2.085 64.366 62.300 -0.033 0.000 1.048 96 V CB -0.406 31.436 31.823 0.031 0.000 0.666 96 V HN 0.485 nan 8.190 nan 0.000 0.456 97 E N -0.159 119.989 120.200 -0.086 0.000 2.107 97 E HA -0.218 4.132 4.350 -0.001 0.000 0.191 97 E C 1.650 178.185 176.600 -0.109 0.000 0.982 97 E CA 1.329 57.681 56.400 -0.081 0.000 0.809 97 E CB 0.030 29.695 29.700 -0.059 0.000 0.756 97 E HN 0.599 nan 8.360 nan 0.000 0.459 98 D N -0.291 120.029 120.400 -0.134 0.000 2.289 98 D HA -0.035 4.604 4.640 -0.001 0.000 0.207 98 D C 1.441 177.619 176.300 -0.204 0.000 0.966 98 D CA 0.668 54.586 54.000 -0.138 0.000 0.868 98 D CB 0.204 40.935 40.800 -0.114 0.000 0.943 98 D HN 0.227 nan 8.370 nan 0.000 0.514 99 R N -0.426 119.864 120.500 -0.349 0.000 2.517 99 R HA 0.137 4.476 4.340 -0.001 0.000 0.265 99 R C 0.192 176.184 176.300 -0.513 0.000 0.921 99 R CA 0.730 56.512 56.100 -0.531 0.000 1.054 99 R CB -0.085 29.607 30.300 -1.012 0.000 1.340 99 R HN 0.030 nan 8.270 nan 0.000 0.551 100 D N 1.362 121.548 120.400 -0.358 0.000 2.760 100 D HA -0.189 4.450 4.640 -0.001 0.000 0.244 100 D C -0.047 176.199 176.300 -0.090 0.000 1.123 100 D CA 0.871 54.766 54.000 -0.175 0.000 0.719 100 D CB -2.381 nan 40.800 nan 0.000 1.045 100 D HN 0.325 nan 8.370 nan 0.000 0.426 101 Y N 0.199 120.500 120.300 0.001 0.000 2.475 101 Y HA 0.221 4.770 4.550 -0.000 0.000 0.289 101 Y C 1.800 177.704 175.900 0.006 0.000 1.121 101 Y CA 0.789 58.893 58.100 0.006 0.000 1.257 101 Y CB 0.363 38.831 38.460 0.014 0.000 1.026 101 Y HN 0.615 nan 8.280 nan 0.000 0.555 102 K N 0.734 121.224 120.400 0.149 0.000 4.326 102 K HA -0.176 4.144 4.320 -0.001 0.000 0.299 102 K C -1.096 175.550 176.600 0.076 0.000 1.005 102 K CA 0.378 56.717 56.287 0.086 0.000 0.935 102 K CB -2.201 30.340 32.500 0.067 0.000 1.551 102 K HN 0.292 nan 8.250 nan 0.000 0.438 103 L N 0.278 121.544 121.223 0.071 0.000 2.327 103 L HA 0.608 4.947 4.340 -0.001 0.000 0.258 103 L C 0.235 177.124 176.870 0.033 0.000 1.024 103 L CA -1.053 53.816 54.840 0.049 0.000 0.825 103 L CB 2.404 44.500 42.059 0.061 0.000 1.386 103 L HN 0.158 nan 8.230 nan 0.000 0.417 104 T N 0.912 115.478 114.554 0.020 0.000 2.916 104 T HA 0.536 4.885 4.350 -0.001 0.000 0.298 104 T C -0.304 174.398 174.700 0.003 0.000 1.031 104 T CA -0.467 61.639 62.100 0.010 0.000 0.993 104 T CB 1.809 70.680 68.868 0.005 0.000 1.045 104 T HN 0.261 nan 8.240 nan 0.000 0.454 105 I N 2.283 122.850 120.570 -0.005 0.000 2.618 105 I HA 0.238 4.407 4.170 -0.001 0.000 0.284 105 I C 1.302 177.407 176.117 -0.019 0.000 1.146 105 I CA -0.070 61.220 61.300 -0.016 0.000 1.425 105 I CB 0.996 38.981 38.000 -0.025 0.000 1.383 105 I HN 0.878 nan 8.210 nan 0.000 0.562 106 A N 4.932 127.739 122.820 -0.022 0.000 2.035 106 A HA 0.569 4.888 4.320 -0.001 0.000 0.208 106 A C 0.894 178.455 177.584 -0.038 0.000 1.206 106 A CA 0.711 52.736 52.037 -0.020 0.000 0.773 106 A CB 0.235 19.235 19.000 0.001 0.000 0.878 106 A HN 0.861 nan 8.150 nan 0.000 0.469 107 G N -0.697 108.067 108.800 -0.060 0.000 2.411 107 G HA2 0.404 4.363 3.960 -0.001 0.000 0.295 107 G HA3 0.404 4.363 3.960 -0.001 0.000 0.295 107 G C -1.946 172.878 174.900 -0.128 0.000 1.542 107 G CA -0.848 44.200 45.100 -0.088 0.000 0.814 107 G HN 0.078 nan 8.290 nan 0.000 0.557 108 N N 0.092 118.708 118.700 -0.140 0.000 2.524 108 N HA 0.603 5.342 4.740 -0.001 0.000 0.283 108 N C 1.039 176.380 175.510 -0.281 0.000 1.142 108 N CA 0.337 53.284 53.050 -0.171 0.000 0.984 108 N CB 1.833 40.242 38.487 -0.132 0.000 1.155 108 N HN 0.775 nan 8.380 nan 0.000 0.467 109 T N -1.906 112.439 114.554 -0.348 0.000 2.090 109 T HA 0.474 4.824 4.350 -0.001 0.000 0.179 109 T C 0.006 174.321 174.700 -0.642 0.000 0.687 109 T CA 0.042 61.769 62.100 -0.623 0.000 1.523 109 T CB -0.197 68.284 68.868 -0.645 0.000 3.135 109 T HN 0.220 nan 8.240 nan 0.000 0.403 110 F N 0.365 120.258 119.950 -0.095 0.000 2.594 110 F HA 0.744 5.270 4.527 -0.001 0.000 0.335 110 F C -0.320 175.252 175.800 -0.381 0.000 1.058 110 F CA -1.623 56.217 58.000 -0.267 0.000 0.981 110 F CB 1.573 40.298 39.000 -0.458 0.000 1.289 110 F HN 0.172 nan 8.300 nan 0.000 0.490 111 V N 1.101 120.919 119.914 -0.160 0.000 2.472 111 V HA 0.282 4.402 4.120 -0.001 0.000 0.290 111 V C -1.293 174.608 176.094 -0.321 0.000 1.037 111 V CA -0.783 61.439 62.300 -0.130 0.000 0.908 111 V CB 1.186 32.995 31.823 -0.023 0.000 0.985 111 V HN 0.556 nan 8.190 nan 0.000 0.454 112 Y N 4.125 124.461 120.300 0.060 0.000 2.837 112 Y HA 0.389 4.939 4.550 -0.001 0.000 0.356 112 Y C -2.260 173.655 175.900 0.025 0.000 1.035 112 Y CA -2.917 55.175 58.100 -0.013 0.000 1.165 112 Y CB 0.869 39.300 38.460 -0.048 0.000 1.147 112 Y HN 0.518 nan 8.280 nan 0.000 0.628 113 P HA -0.098 nan 4.420 nan 0.000 0.253 113 P C 0.395 177.759 177.300 0.105 0.000 1.170 113 P CA 0.521 63.684 63.100 0.105 0.000 0.806 113 P CB 0.298 32.042 31.700 0.075 0.000 0.775 114 I N 2.797 123.421 120.570 0.090 0.000 2.813 114 I HA 0.233 4.402 4.170 -0.001 0.000 0.287 114 I C 0.333 176.480 176.117 0.051 0.000 1.196 114 I CA 0.507 61.860 61.300 0.088 0.000 1.421 114 I CB 0.552 38.584 38.000 0.054 0.000 1.365 114 I HN 0.340 nan 8.210 nan 0.000 0.591 115 A N 4.820 127.631 122.820 -0.014 0.000 2.479 115 A HA 0.792 5.111 4.320 -0.001 0.000 0.296 115 A C -0.456 176.835 177.584 -0.489 0.000 1.121 115 A CA -0.270 51.593 52.037 -0.290 0.000 0.743 115 A CB 1.239 19.908 19.000 -0.551 0.000 1.323 115 A HN 0.816 nan 8.150 nan 0.000 0.415 116 G N -0.275 107.985 108.800 -0.900 0.000 2.335 116 G HA2 0.571 4.530 3.960 -0.001 0.000 0.316 116 G HA3 0.571 4.530 3.960 -0.001 0.000 0.316 116 G C -1.056 173.313 174.900 -0.885 0.000 1.129 116 G CA -0.108 44.448 45.100 -0.906 0.000 0.899 116 G HN 0.459 nan 8.290 nan 0.000 0.448 117 Y N 0.499 120.644 120.300 -0.259 0.000 2.602 117 Y HA 0.783 5.332 4.550 -0.001 0.000 0.330 117 Y C 0.608 176.438 175.900 -0.117 0.000 1.114 117 Y CA -0.861 57.139 58.100 -0.166 0.000 1.182 117 Y CB 2.730 41.137 38.460 -0.088 0.000 1.305 117 Y HN 0.614 nan 8.280 nan 0.000 0.502 118 S N -0.248 115.513 115.700 0.102 0.000 2.556 118 S HA 0.316 4.786 4.470 -0.001 0.000 0.280 118 S C -0.880 173.746 174.600 0.045 0.000 1.141 118 S CA -0.935 57.295 58.200 0.050 0.000 0.883 118 S CB 0.959 64.168 63.200 0.016 0.000 1.103 118 S HN 0.689 nan 8.310 nan 0.000 0.453 119 K N 2.207 122.627 120.400 0.032 0.000 2.372 119 K HA 0.208 4.527 4.320 -0.001 0.000 0.200 119 K C 0.610 177.222 176.600 0.019 0.000 1.022 119 K CA -0.046 56.255 56.287 0.023 0.000 1.125 119 K CB 0.373 32.881 32.500 0.014 0.000 0.855 119 K HN 0.509 nan 8.250 nan 0.000 0.524 120 Q N -0.092 119.721 119.800 0.021 0.000 2.586 120 Q HA 0.092 4.431 4.340 -0.001 0.000 0.243 120 Q C 1.202 177.215 176.000 0.021 0.000 0.846 120 Q CA 0.547 56.362 55.803 0.020 0.000 0.959 120 Q CB 0.372 29.122 28.738 0.021 0.000 1.227 120 Q HN 0.162 nan 8.270 nan 0.000 0.611 121 V N -0.802 119.126 119.914 0.023 0.000 2.994 121 V HA 0.529 4.648 4.120 -0.001 0.000 0.318 121 V C 0.574 176.680 176.094 0.019 0.000 1.085 121 V CA -0.744 61.571 62.300 0.024 0.000 0.998 121 V CB 2.376 34.219 31.823 0.033 0.000 1.063 121 V HN 0.124 nan 8.190 nan 0.000 0.447 122 K N 0.525 120.937 120.400 0.022 0.000 2.380 122 K HA 0.338 4.657 4.320 -0.001 0.000 0.198 122 K C 0.443 177.058 176.600 0.026 0.000 1.070 122 K CA 0.697 56.995 56.287 0.017 0.000 1.040 122 K CB 0.599 33.110 32.500 0.018 0.000 0.903 122 K HN 1.046 nan 8.250 nan 0.000 0.549 123 S N -1.686 114.038 115.700 0.041 0.000 2.579 123 S HA 0.246 4.716 4.470 -0.001 0.000 0.272 123 S C 0.593 175.243 174.600 0.084 0.000 1.141 123 S CA -0.969 57.269 58.200 0.063 0.000 0.843 123 S CB 1.863 65.092 63.200 0.048 0.000 1.122 123 S HN -0.179 nan 8.310 nan 0.000 0.468 124 V N 1.077 121.062 119.914 0.119 0.000 2.488 124 V HA 0.202 4.322 4.120 -0.001 0.000 0.246 124 V C 1.736 177.868 176.094 0.063 0.000 1.046 124 V CA 1.724 64.095 62.300 0.119 0.000 1.053 124 V CB -0.912 30.990 31.823 0.132 0.000 0.679 124 V HN 1.055 nan 8.190 nan 0.000 0.458 125 A N -0.597 122.250 122.820 0.045 0.000 2.477 125 A HA 0.528 4.847 4.320 -0.001 0.000 0.246 125 A C 1.088 178.690 177.584 0.030 0.000 1.078 125 A CA 0.530 52.584 52.037 0.028 0.000 0.770 125 A CB -0.228 18.784 19.000 0.021 0.000 1.011 125 A HN 1.691 nan 8.150 nan 0.000 0.494 126 A N 1.037 123.872 122.820 0.024 0.000 3.194 126 A HA -0.084 4.235 4.320 -0.001 0.000 0.235 126 A C -0.004 177.596 177.584 0.027 0.000 1.339 126 A CA 0.499 52.549 52.037 0.023 0.000 0.930 126 A CB -2.437 16.576 19.000 0.021 0.000 1.101 126 A HN 1.783 nan 8.150 nan 0.000 0.713 127 L N 0.699 121.941 121.223 0.032 0.000 2.290 127 L HA 0.731 5.070 4.340 -0.001 0.000 0.284 127 L C 0.908 177.795 176.870 0.028 0.000 1.078 127 L CA 0.432 55.294 54.840 0.036 0.000 0.815 127 L CB 0.745 42.833 42.059 0.048 0.000 1.162 127 L HN 1.144 nan 8.230 nan 0.000 0.435 128 A N 3.804 126.639 122.820 0.026 0.000 2.507 128 A HA 0.154 4.474 4.320 -0.001 0.000 0.235 128 A C -0.015 177.581 177.584 0.020 0.000 1.070 128 A CA -0.271 51.779 52.037 0.021 0.000 0.768 128 A CB -0.230 18.781 19.000 0.019 0.000 1.011 128 A HN 0.776 nan 8.150 nan 0.000 0.502 129 D N 0.102 120.512 120.400 0.017 0.000 2.372 129 D HA 0.427 5.066 4.640 -0.001 0.000 0.243 129 D C 1.284 177.593 176.300 0.016 0.000 1.121 129 D CA 1.647 55.656 54.000 0.015 0.000 0.898 129 D CB 0.598 41.405 40.800 0.012 0.000 1.202 129 D HN 1.129 nan 8.370 nan 0.000 0.428 130 G N 0.486 109.295 108.800 0.016 0.000 2.153 130 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.252 130 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.252 130 G C 0.485 175.397 174.900 0.019 0.000 0.994 130 G CA 0.458 45.568 45.100 0.016 0.000 0.698 130 G HN 0.670 nan 8.290 nan 0.000 0.521 131 V N -2.856 117.072 119.914 0.023 0.000 3.185 131 V HA 0.756 4.876 4.120 -0.001 0.000 0.305 131 V C 0.817 176.928 176.094 0.029 0.000 1.090 131 V CA -0.841 61.475 62.300 0.027 0.000 1.107 131 V CB 1.041 32.884 31.823 0.033 0.000 1.061 131 V HN 0.373 nan 8.190 nan 0.000 0.480 132 R N 1.557 122.075 120.500 0.030 0.000 2.346 132 R HA 0.715 5.055 4.340 -0.001 0.000 0.311 132 R C -0.790 175.534 176.300 0.041 0.000 0.983 132 R CA -0.398 55.721 56.100 0.031 0.000 0.880 132 R CB 1.237 31.552 30.300 0.025 0.000 1.100 132 R HN 0.818 nan 8.270 nan 0.000 0.453 133 I N 2.925 123.523 120.570 0.047 0.000 2.410 133 I HA 0.371 4.541 4.170 -0.001 0.000 0.286 133 I C -0.254 175.898 176.117 0.058 0.000 1.009 133 I CA -0.791 60.546 61.300 0.063 0.000 1.111 133 I CB 2.000 40.048 38.000 0.081 0.000 1.262 133 I HN 0.650 nan 8.210 nan 0.000 0.443 134 A N 6.839 129.693 122.820 0.057 0.000 2.331 134 A HA 0.779 5.098 4.320 -0.001 0.000 0.283 134 A C -0.313 177.310 177.584 0.065 0.000 1.142 134 A CA -0.344 51.723 52.037 0.050 0.000 0.812 134 A CB 0.984 20.006 19.000 0.036 0.000 1.074 134 A HN 0.640 nan 8.150 nan 0.000 0.497 135 V N -0.676 119.275 119.914 0.060 0.000 3.159 135 V HA 0.814 4.933 4.120 -0.001 0.000 0.308 135 V C -3.054 173.080 176.094 0.066 0.000 1.190 135 V CA -2.436 59.908 62.300 0.073 0.000 1.037 135 V CB 2.049 33.918 31.823 0.077 0.000 1.060 135 V HN 0.729 nan 8.190 nan 0.000 0.437 136 P HA 0.246 nan 4.420 nan 0.000 0.272 136 P C -0.459 176.898 177.300 0.095 0.000 1.230 136 P CA 0.112 63.268 63.100 0.093 0.000 0.788 136 P CB 0.637 32.424 31.700 0.144 0.000 0.949 137 N N -0.404 118.354 118.700 0.096 0.000 2.282 137 N HA -0.038 4.702 4.740 -0.001 0.000 0.185 137 N C -0.004 175.572 175.510 0.111 0.000 1.099 137 N CA 0.090 53.193 53.050 0.088 0.000 0.878 137 N CB -0.584 37.941 38.487 0.064 0.000 0.993 137 N HN 0.346 nan 8.380 nan 0.000 0.481 138 D N 1.321 121.818 120.400 0.162 0.000 2.414 138 D HA 0.024 4.664 4.640 -0.001 0.000 0.242 138 D C -1.505 174.883 176.300 0.147 0.000 1.129 138 D CA -1.167 52.940 54.000 0.178 0.000 0.885 138 D CB 1.509 42.497 40.800 0.313 0.000 1.198 138 D HN 0.008 nan 8.370 nan 0.000 0.437 139 P HA -0.269 nan 4.420 nan 0.000 0.216 139 P C 1.494 178.864 177.300 0.117 0.000 1.157 139 P CA 2.228 65.378 63.100 0.083 0.000 0.880 139 P CB -0.238 31.486 31.700 0.041 0.000 0.791 140 T N -3.916 110.735 114.554 0.162 0.000 2.904 140 T HA -0.002 4.347 4.350 -0.001 0.000 0.267 140 T C 1.745 176.594 174.700 0.248 0.000 1.059 140 T CA 0.841 63.081 62.100 0.234 0.000 1.137 140 T CB -0.860 68.219 68.868 0.352 0.000 0.879 140 T HN 0.030 nan 8.240 nan 0.000 0.467 141 N N 0.740 119.589 118.700 0.248 0.000 2.446 141 N HA 0.190 4.929 4.740 -0.001 0.000 0.179 141 N C 1.797 177.375 175.510 0.115 0.000 1.054 141 N CA 0.249 53.402 53.050 0.172 0.000 0.905 141 N CB 0.018 38.636 38.487 0.218 0.000 0.973 141 N HN 0.366 nan 8.380 nan 0.000 0.448 142 L N 0.710 122.006 121.223 0.122 0.000 2.044 142 L HA -0.018 4.321 4.340 -0.001 0.000 0.205 142 L C 2.187 179.104 176.870 0.077 0.000 1.075 142 L CA 1.263 56.159 54.840 0.092 0.000 0.747 142 L CB -0.674 41.435 42.059 0.084 0.000 0.903 142 L HN 0.093 nan 8.230 nan 0.000 0.435 143 G N -0.513 108.339 108.800 0.086 0.000 2.422 143 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 143 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 143 G C 1.692 176.640 174.900 0.081 0.000 1.146 143 G CA 0.790 45.938 45.100 0.081 0.000 0.769 143 G HN 0.338 nan 8.290 nan 0.000 0.547 144 R N 0.291 120.835 120.500 0.073 0.000 2.081 144 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 144 R C 2.703 179.004 176.300 0.002 0.000 1.131 144 R CA 1.766 57.867 56.100 0.003 0.000 0.960 144 R CB -0.334 29.793 30.300 -0.288 0.000 0.856 144 R HN 0.336 nan 8.270 nan 0.000 0.436 145 S N 0.968 116.682 115.700 0.024 0.000 2.356 145 S HA -0.089 4.381 4.470 -0.001 0.000 0.223 145 S C 1.904 176.533 174.600 0.049 0.000 1.032 145 S CA 1.200 59.433 58.200 0.054 0.000 1.005 145 S CB -0.181 63.064 63.200 0.076 0.000 0.867 145 S HN 0.283 nan 8.310 nan 0.000 0.449 146 L N 1.056 122.305 121.223 0.043 0.000 2.046 146 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 146 L C 2.281 179.158 176.870 0.012 0.000 1.077 146 L CA 1.004 55.861 54.840 0.028 0.000 0.747 146 L CB -0.624 41.454 42.059 0.032 0.000 0.896 146 L HN 0.285 nan 8.230 nan 0.000 0.432 147 L N -0.656 120.581 121.223 0.024 0.000 2.046 147 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 147 L C 2.588 179.452 176.870 -0.011 0.000 1.077 147 L CA 0.885 55.736 54.840 0.018 0.000 0.747 147 L CB -0.419 41.671 42.059 0.052 0.000 0.896 147 L HN 0.267 nan 8.230 nan 0.000 0.432 148 L N -0.236 120.983 121.223 -0.006 0.000 2.046 148 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 148 L C 2.306 179.069 176.870 -0.178 0.000 1.077 148 L CA 1.661 56.472 54.840 -0.047 0.000 0.747 148 L CB -0.393 41.689 42.059 0.039 0.000 0.896 148 L HN 0.101 nan 8.230 nan 0.000 0.432 149 L N -0.579 120.568 121.223 -0.128 0.000 2.046 149 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 149 L C 2.591 179.356 176.870 -0.174 0.000 1.077 149 L CA 1.767 56.495 54.840 -0.185 0.000 0.747 149 L CB -0.616 41.409 42.059 -0.056 0.000 0.896 149 L HN 0.443 nan 8.230 nan 0.000 0.432 150 E N -0.286 119.853 120.200 -0.102 0.000 2.085 150 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 150 E C 2.150 178.689 176.600 -0.101 0.000 0.994 150 E CA 1.063 57.415 56.400 -0.079 0.000 0.801 150 E CB 0.129 29.803 29.700 -0.044 0.000 0.743 150 E HN 0.410 nan 8.360 nan 0.000 0.453 151 Q N -0.075 119.652 119.800 -0.122 0.000 2.291 151 Q HA -0.145 4.194 4.340 -0.001 0.000 0.206 151 Q C 1.671 177.568 176.000 -0.171 0.000 0.976 151 Q CA 0.969 56.699 55.803 -0.121 0.000 0.875 151 Q CB 0.020 28.694 28.738 -0.106 0.000 0.927 151 Q HN 0.254 nan 8.270 nan 0.000 0.450 152 Q N -0.975 118.665 119.800 -0.267 0.000 2.392 152 Q HA 0.165 4.505 4.340 -0.001 0.000 0.203 152 Q C 0.801 176.701 176.000 -0.166 0.000 0.917 152 Q CA 0.699 56.321 55.803 -0.301 0.000 0.939 152 Q CB 0.309 28.693 28.738 -0.590 0.000 1.063 152 Q HN 0.494 nan 8.270 nan 0.000 0.516 153 G N -0.079 108.646 108.800 -0.125 0.000 2.148 153 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.254 153 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.254 153 G C 0.651 175.513 174.900 -0.063 0.000 0.981 153 G CA 0.603 45.658 45.100 -0.076 0.000 0.670 153 G HN 0.408 nan 8.290 nan 0.000 0.528 154 L N -0.474 120.700 121.223 -0.081 0.000 2.240 154 L HA 0.364 4.704 4.340 -0.001 0.000 0.211 154 L C 1.565 178.417 176.870 -0.031 0.000 1.106 154 L CA 1.524 56.335 54.840 -0.048 0.000 0.793 154 L CB -0.177 41.852 42.059 -0.050 0.000 0.927 154 L HN 0.664 nan 8.230 nan 0.000 0.446 155 I N -5.166 115.381 120.570 -0.038 0.000 3.181 155 I HA 0.436 4.605 4.170 -0.001 0.000 0.311 155 I C -0.969 175.133 176.117 -0.025 0.000 1.287 155 I CA -0.975 60.312 61.300 -0.023 0.000 0.958 155 I CB 2.249 40.241 38.000 -0.013 0.000 1.294 155 I HN -0.287 nan 8.210 nan 0.000 0.467 156 K N 2.605 122.995 120.400 -0.016 0.000 2.371 156 K HA 0.749 5.068 4.320 -0.001 0.000 0.251 156 K C -1.855 174.740 176.600 -0.008 0.000 0.934 156 K CA -0.676 55.603 56.287 -0.014 0.000 0.798 156 K CB 2.042 34.535 32.500 -0.013 0.000 1.204 156 K HN 0.744 nan 8.250 nan 0.000 0.427 157 L N 3.616 124.835 121.223 -0.007 0.000 2.322 157 L HA 0.558 4.897 4.340 -0.001 0.000 0.269 157 L C 0.335 177.204 176.870 -0.001 0.000 1.012 157 L CA -1.236 53.603 54.840 -0.001 0.000 0.815 157 L CB 1.572 43.632 42.059 0.002 0.000 1.295 157 L HN 0.704 nan 8.230 nan 0.000 0.438 158 R N 0.826 121.326 120.500 0.001 0.000 2.756 158 R HA 0.076 4.416 4.340 -0.001 0.000 0.264 158 R C -2.102 174.198 176.300 -0.001 0.000 1.026 158 R CA -0.884 55.216 56.100 -0.000 0.000 1.121 158 R CB -0.216 30.084 30.300 0.001 0.000 0.999 158 R HN 0.288 nan 8.270 nan 0.000 0.449 159 P HA -0.185 nan 4.420 nan 0.000 0.214 159 P C 0.469 177.767 177.300 -0.003 0.000 1.163 159 P CA 1.303 64.401 63.100 -0.004 0.000 0.889 159 P CB 0.090 31.788 31.700 -0.004 0.000 0.790 160 E N -0.507 119.691 120.200 -0.002 0.000 2.511 160 E HA 0.021 4.370 4.350 -0.001 0.000 0.196 160 E C 0.495 177.095 176.600 -0.001 0.000 1.066 160 E CA -0.064 56.334 56.400 -0.003 0.000 0.871 160 E CB -0.343 29.355 29.700 -0.003 0.000 0.863 160 E HN 0.092 nan 8.360 nan 0.000 0.520 161 V N 0.614 120.529 119.914 0.002 0.000 2.763 161 V HA 0.150 4.269 4.120 -0.001 0.000 0.306 161 V C 0.925 177.022 176.094 0.006 0.000 1.059 161 V CA 0.721 63.025 62.300 0.006 0.000 1.138 161 V CB 1.120 32.948 31.823 0.009 0.000 0.940 161 V HN 0.239 nan 8.190 nan 0.000 0.489 162 G N 4.111 112.917 108.800 0.010 0.000 3.227 162 G HA2 0.284 4.243 3.960 -0.001 0.000 0.171 162 G HA3 0.284 4.243 3.960 -0.001 0.000 0.171 162 G C 0.504 175.418 174.900 0.022 0.000 1.463 162 G CA -0.400 44.705 45.100 0.008 0.000 1.016 162 G HN 0.668 nan 8.290 nan 0.000 0.594 163 L N 0.166 121.404 121.223 0.025 0.000 2.592 163 L HA 0.351 4.690 4.340 -0.001 0.000 0.227 163 L C 1.132 178.048 176.870 0.077 0.000 1.127 163 L CA 0.255 55.130 54.840 0.058 0.000 0.884 163 L CB 0.007 42.088 42.059 0.037 0.000 1.065 163 L HN 0.156 nan 8.230 nan 0.000 0.457 164 L N 0.209 121.463 121.223 0.051 0.000 3.062 164 L HA 0.372 4.711 4.340 -0.001 0.000 0.255 164 L C 1.001 177.896 176.870 0.043 0.000 1.274 164 L CA -0.563 54.308 54.840 0.052 0.000 1.047 164 L CB 0.050 42.131 42.059 0.036 0.000 1.402 164 L HN 0.046 nan 8.230 nan 0.000 0.550 165 A N 0.733 123.579 122.820 0.043 0.000 2.547 165 A HA 0.381 4.700 4.320 -0.001 0.000 0.233 165 A C 0.705 178.311 177.584 0.036 0.000 1.067 165 A CA 0.722 52.779 52.037 0.034 0.000 0.763 165 A CB 0.127 19.147 19.000 0.033 0.000 1.007 165 A HN 0.435 nan 8.150 nan 0.000 0.506 166 T N -2.567 112.005 114.554 0.029 0.000 2.804 166 T HA 0.428 4.778 4.350 -0.001 0.000 0.290 166 T C 0.679 175.393 174.700 0.024 0.000 1.099 166 T CA 0.021 62.139 62.100 0.029 0.000 1.011 166 T CB 0.659 69.543 68.868 0.026 0.000 1.291 166 T HN 0.599 nan 8.240 nan 0.000 0.523 167 V N 1.071 120.999 119.914 0.024 0.000 2.688 167 V HA -0.101 4.018 4.120 -0.001 0.000 0.256 167 V C 2.750 178.853 176.094 0.015 0.000 1.084 167 V CA 1.663 63.974 62.300 0.020 0.000 1.103 167 V CB -1.073 30.762 31.823 0.020 0.000 0.688 167 V HN 0.767 nan 8.190 nan 0.000 0.480 168 R N -0.039 120.470 120.500 0.015 0.000 2.280 168 R HA -0.071 4.269 4.340 -0.001 0.000 0.207 168 R C 1.338 177.644 176.300 0.010 0.000 1.043 168 R CA 0.941 57.048 56.100 0.011 0.000 1.006 168 R CB -0.134 30.173 30.300 0.011 0.000 0.885 168 R HN 0.560 nan 8.270 nan 0.000 0.467 169 D N 0.402 120.809 120.400 0.012 0.000 2.339 169 D HA 0.061 4.701 4.640 -0.001 0.000 0.217 169 D C 0.370 176.675 176.300 0.008 0.000 1.050 169 D CA 0.306 54.312 54.000 0.010 0.000 0.856 169 D CB 0.351 41.158 40.800 0.012 0.000 0.922 169 D HN 0.165 nan 8.370 nan 0.000 0.518 170 I N 1.745 122.320 120.570 0.008 0.000 2.533 170 I HA -0.078 4.092 4.170 -0.001 0.000 0.284 170 I C 1.564 177.683 176.117 0.004 0.000 1.109 170 I CA -0.111 61.192 61.300 0.006 0.000 1.412 170 I CB 1.402 39.407 38.000 0.007 0.000 1.396 170 I HN -0.187 nan 8.210 nan 0.000 0.543 171 V N 1.548 121.463 119.914 0.001 0.000 3.528 171 V HA 0.418 4.538 4.120 -0.001 0.000 0.294 171 V C 0.289 176.383 176.094 -0.001 0.000 1.404 171 V CA 0.122 62.422 62.300 0.000 0.000 1.065 171 V CB -0.139 31.684 31.823 -0.001 0.000 0.904 171 V HN 0.835 nan 8.190 nan 0.000 0.435 172 E N 1.081 121.280 120.200 -0.002 0.000 2.388 172 E HA 0.416 4.766 4.350 -0.001 0.000 0.289 172 E C -1.727 174.871 176.600 -0.003 0.000 0.944 172 E CA -0.333 56.065 56.400 -0.003 0.000 0.792 172 E CB 1.586 31.283 29.700 -0.005 0.000 1.239 172 E HN 0.230 nan 8.360 nan 0.000 0.412 173 N N 5.217 123.917 118.700 -0.001 0.000 2.716 173 N HA 0.203 4.942 4.740 -0.001 0.000 0.245 173 N C -2.032 173.479 175.510 0.002 0.000 1.495 173 N CA -1.561 51.489 53.050 0.001 0.000 0.759 173 N CB 1.078 39.568 38.487 0.005 0.000 1.261 173 N HN 0.307 nan 8.380 nan 0.000 0.515 174 P HA -0.168 nan 4.420 nan 0.000 0.216 174 P C 0.388 177.690 177.300 0.004 0.000 1.153 174 P CA 1.291 64.391 63.100 0.001 0.000 0.858 174 P CB 0.490 32.189 31.700 -0.002 0.000 0.789 175 K N -0.662 119.741 120.400 0.006 0.000 2.458 175 K HA 0.068 4.387 4.320 -0.001 0.000 0.194 175 K C 0.055 176.662 176.600 0.012 0.000 1.024 175 K CA -0.156 56.137 56.287 0.010 0.000 1.108 175 K CB -0.342 32.166 32.500 0.013 0.000 0.846 175 K HN 0.017 nan 8.250 nan 0.000 0.518 176 N N 1.350 120.056 118.700 0.010 0.000 2.725 176 N HA -0.205 4.534 4.740 -0.001 0.000 0.251 176 N C -0.467 175.052 175.510 0.014 0.000 1.031 176 N CA 0.890 53.946 53.050 0.011 0.000 0.720 176 N CB -1.747 36.746 38.487 0.010 0.000 0.930 176 N HN 0.310 nan 8.380 nan 0.000 0.543 177 I N 0.115 120.695 120.570 0.016 0.000 2.779 177 I HA 0.068 4.237 4.170 -0.001 0.000 0.285 177 I C 0.985 177.114 176.117 0.021 0.000 1.134 177 I CA 0.333 61.646 61.300 0.022 0.000 1.398 177 I CB 0.732 38.748 38.000 0.026 0.000 1.404 177 I HN -0.049 nan 8.210 nan 0.000 0.587 178 T N 6.008 120.577 114.554 0.024 0.000 2.791 178 T HA 0.414 4.763 4.350 -0.001 0.000 0.288 178 T C -0.072 174.645 174.700 0.028 0.000 0.999 178 T CA -0.412 61.702 62.100 0.023 0.000 0.952 178 T CB 0.590 69.470 68.868 0.020 0.000 0.938 178 T HN 0.158 nan 8.240 nan 0.000 0.444 179 I N 4.689 125.276 120.570 0.029 0.000 2.379 179 I HA 0.225 4.394 4.170 -0.001 0.000 0.290 179 I C 0.239 176.375 176.117 0.032 0.000 1.063 179 I CA -0.311 61.010 61.300 0.034 0.000 1.351 179 I CB 0.436 38.456 38.000 0.035 0.000 1.410 179 I HN 0.456 nan 8.210 nan 0.000 0.505 180 M N 6.443 126.064 119.600 0.034 0.000 2.080 180 M HA 0.301 4.780 4.480 -0.001 0.000 0.350 180 M C 0.084 176.403 176.300 0.032 0.000 1.173 180 M CA -0.347 54.970 55.300 0.028 0.000 1.052 180 M CB 0.484 33.098 32.600 0.024 0.000 1.577 180 M HN 0.417 nan 8.290 nan 0.000 0.455 181 E N 4.175 124.393 120.200 0.030 0.000 2.167 181 E HA 0.652 5.001 4.350 -0.001 0.000 0.284 181 E C -0.907 175.709 176.600 0.026 0.000 1.016 181 E CA -0.251 56.170 56.400 0.035 0.000 0.817 181 E CB 1.454 31.177 29.700 0.038 0.000 1.080 181 E HN 0.543 nan 8.360 nan 0.000 0.397 182 L N 1.382 122.618 121.223 0.022 0.000 2.327 182 L HA 0.401 4.741 4.340 -0.001 0.000 0.258 182 L C -0.031 176.838 176.870 -0.002 0.000 1.024 182 L CA -1.239 53.603 54.840 0.003 0.000 0.825 182 L CB 1.571 43.622 42.059 -0.013 0.000 1.386 182 L HN 0.484 nan 8.230 nan 0.000 0.417 183 D N 0.844 121.229 120.400 -0.025 0.000 2.425 183 D HA 0.085 4.725 4.640 -0.001 0.000 0.247 183 D C 0.915 177.141 176.300 -0.125 0.000 1.147 183 D CA 0.490 54.465 54.000 -0.042 0.000 0.879 183 D CB 1.998 42.765 40.800 -0.055 0.000 1.179 183 D HN 0.674 nan 8.370 nan 0.000 0.456 184 A N 4.418 127.167 122.820 -0.118 0.000 1.940 184 A HA -0.247 4.072 4.320 -0.001 0.000 0.221 184 A C 2.119 179.258 177.584 -0.742 0.000 1.190 184 A CA 2.470 54.358 52.037 -0.248 0.000 0.647 184 A CB -0.753 18.194 19.000 -0.089 0.000 0.821 184 A HN 0.728 nan 8.150 nan 0.000 0.457 185 A N -2.123 120.165 122.820 -0.886 0.000 2.172 185 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 185 A C 1.880 179.145 177.584 -0.532 0.000 1.154 185 A CA 1.371 52.737 52.037 -1.117 0.000 0.701 185 A CB -0.198 18.445 19.000 -0.595 0.000 0.789 185 A HN 0.485 nan 8.150 nan 0.000 0.465 186 Q N -0.785 118.816 119.800 -0.332 0.000 2.319 186 Q HA 0.170 4.509 4.340 -0.001 0.000 0.202 186 Q C 1.439 177.353 176.000 -0.142 0.000 0.896 186 Q CA -0.011 55.681 55.803 -0.184 0.000 0.942 186 Q CB 0.108 28.776 28.738 -0.115 0.000 1.083 186 Q HN 0.465 nan 8.270 nan 0.000 0.510 187 L N 0.888 122.010 121.223 -0.167 0.000 2.083 187 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 187 L C -0.625 176.208 176.870 -0.062 0.000 1.083 187 L CA 1.666 56.457 54.840 -0.082 0.000 0.752 187 L CB -2.250 39.781 42.059 -0.046 0.000 0.899 187 L HN 0.076 nan 8.230 nan 0.000 0.433 188 P HA -0.186 nan 4.420 nan 0.000 0.213 188 P C 1.645 178.914 177.300 -0.053 0.000 1.170 188 P CA 1.202 64.264 63.100 -0.064 0.000 0.898 188 P CB -0.051 31.618 31.700 -0.051 0.000 0.787 189 R N 0.431 120.899 120.500 -0.053 0.000 2.241 189 R HA -0.088 4.252 4.340 -0.001 0.000 0.224 189 R C 1.982 178.264 176.300 -0.030 0.000 1.101 189 R CA 1.927 58.003 56.100 -0.040 0.000 0.995 189 R CB -1.596 28.679 30.300 -0.042 0.000 0.870 189 R HN 0.222 nan 8.270 nan 0.000 0.463 190 S N -0.209 115.473 115.700 -0.029 0.000 2.423 190 S HA -0.084 4.385 4.470 -0.001 0.000 0.231 190 S C 1.896 176.495 174.600 -0.003 0.000 1.014 190 S CA 0.931 59.123 58.200 -0.014 0.000 0.965 190 S CB -0.442 62.753 63.200 -0.009 0.000 0.785 190 S HN 0.431 nan 8.310 nan 0.000 0.495 191 L N 1.344 122.564 121.223 -0.004 0.000 2.263 191 L HA -0.108 4.231 4.340 -0.001 0.000 0.216 191 L C 1.620 178.492 176.870 0.004 0.000 1.111 191 L CA 1.308 56.151 54.840 0.005 0.000 0.773 191 L CB -0.541 41.516 42.059 -0.003 0.000 0.906 191 L HN 0.358 nan 8.230 nan 0.000 0.439 192 D N -0.692 119.706 120.400 -0.003 0.000 2.339 192 D HA -0.044 4.595 4.640 -0.001 0.000 0.217 192 D C 0.932 177.232 176.300 0.001 0.000 1.050 192 D CA 0.613 54.612 54.000 -0.002 0.000 0.856 192 D CB 0.338 41.133 40.800 -0.007 0.000 0.922 192 D HN 0.454 nan 8.370 nan 0.000 0.518 193 D N 0.093 120.495 120.400 0.003 0.000 2.489 193 D HA 0.036 4.676 4.640 -0.001 0.000 0.231 193 D C 1.004 177.310 176.300 0.011 0.000 1.114 193 D CA 0.226 54.229 54.000 0.005 0.000 0.842 193 D CB 1.902 42.703 40.800 0.002 0.000 1.133 193 D HN 0.089 nan 8.370 nan 0.000 0.506 194 V N -2.045 117.878 119.914 0.015 0.000 3.158 194 V HA 0.794 4.914 4.120 -0.001 0.000 0.315 194 V C 1.100 177.209 176.094 0.026 0.000 1.148 194 V CA -0.526 61.787 62.300 0.022 0.000 1.042 194 V CB 1.508 33.347 31.823 0.027 0.000 1.101 194 V HN -0.103 nan 8.190 nan 0.000 0.448 195 A N 0.929 123.768 122.820 0.031 0.000 1.968 195 A HA 0.505 4.825 4.320 -0.001 0.000 0.217 195 A C 0.636 178.244 177.584 0.040 0.000 1.169 195 A CA 1.709 53.767 52.037 0.034 0.000 0.638 195 A CB -0.362 18.660 19.000 0.038 0.000 0.812 195 A HN 1.248 nan 8.150 nan 0.000 0.446 196 L N -1.568 119.683 121.223 0.047 0.000 2.591 196 L HA 0.500 4.839 4.340 -0.001 0.000 0.257 196 L C -1.823 175.082 176.870 0.058 0.000 0.935 196 L CA -0.359 54.510 54.840 0.047 0.000 0.873 196 L CB 2.131 44.224 42.059 0.057 0.000 1.397 196 L HN -0.049 nan 8.230 nan 0.000 0.414 197 S N 4.234 119.970 115.700 0.061 0.000 2.538 197 S HA 0.622 5.091 4.470 -0.001 0.000 0.288 197 S C -0.721 173.943 174.600 0.107 0.000 1.108 197 S CA -0.464 57.785 58.200 0.082 0.000 0.971 197 S CB 1.818 65.062 63.200 0.074 0.000 1.041 197 S HN 0.473 nan 8.310 nan 0.000 0.483 198 I N 3.671 124.308 120.570 0.112 0.000 2.301 198 I HA 0.357 4.526 4.170 -0.001 0.000 0.292 198 I C -0.701 175.515 176.117 0.165 0.000 1.046 198 I CA -0.103 61.272 61.300 0.125 0.000 1.282 198 I CB 0.315 38.402 38.000 0.144 0.000 1.409 198 I HN 0.443 nan 8.210 nan 0.000 0.484 199 I N 6.295 127.019 120.570 0.257 0.000 2.474 199 I HA 0.291 4.460 4.170 -0.001 0.000 0.294 199 I C 0.038 176.316 176.117 0.269 0.000 1.005 199 I CA -0.895 60.545 61.300 0.234 0.000 1.113 199 I CB 1.431 39.530 38.000 0.165 0.000 1.289 199 I HN 0.485 nan 8.210 nan 0.000 0.436 200 N N 3.360 122.216 118.700 0.261 0.000 2.454 200 N HA 0.013 4.752 4.740 -0.001 0.000 0.254 200 N C 0.940 176.575 175.510 0.208 0.000 1.228 200 N CA 0.240 53.446 53.050 0.259 0.000 0.900 200 N CB 1.116 39.834 38.487 0.384 0.000 1.089 200 N HN 0.616 nan 8.380 nan 0.000 0.449 201 T N 1.241 115.875 114.554 0.134 0.000 2.897 201 T HA -0.113 4.236 4.350 -0.001 0.000 0.271 201 T C 1.685 176.395 174.700 0.017 0.000 1.084 201 T CA 1.294 63.447 62.100 0.088 0.000 1.123 201 T CB -0.100 68.778 68.868 0.016 0.000 0.865 201 T HN 0.563 nan 8.240 nan 0.000 0.496 202 T N 0.837 115.341 114.554 -0.084 0.000 2.737 202 T HA -0.131 4.218 4.350 -0.001 0.000 0.269 202 T C 1.296 175.785 174.700 -0.352 0.000 1.040 202 T CA 1.419 63.373 62.100 -0.243 0.000 1.142 202 T CB -0.302 68.360 68.868 -0.343 0.000 0.861 202 T HN 0.561 nan 8.240 nan 0.000 0.456 203 Y N -0.089 120.212 120.300 0.001 0.000 2.558 203 Y HA 0.529 5.078 4.550 -0.001 0.000 0.273 203 Y C 2.496 178.354 175.900 -0.070 0.000 1.100 203 Y CA -0.221 57.854 58.100 -0.043 0.000 1.276 203 Y CB -0.593 37.827 38.460 -0.066 0.000 1.196 203 Y HN 0.115 nan 8.280 nan 0.000 0.527 204 A N 0.337 123.191 122.820 0.057 0.000 1.978 204 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 204 A C 2.337 179.857 177.584 -0.106 0.000 1.170 204 A CA 2.219 54.168 52.037 -0.147 0.000 0.636 204 A CB -1.024 17.803 19.000 -0.290 0.000 0.810 204 A HN 0.473 nan 8.150 nan 0.000 0.448 205 S N 0.382 116.080 115.700 -0.003 0.000 2.423 205 S HA -0.147 4.322 4.470 -0.001 0.000 0.231 205 S C 1.974 176.546 174.600 -0.047 0.000 1.014 205 S CA 1.495 59.695 58.200 0.000 0.000 0.965 205 S CB -0.892 62.344 63.200 0.059 0.000 0.785 205 S HN 0.973 nan 8.310 nan 0.000 0.495 206 S N 2.370 118.050 115.700 -0.033 0.000 2.507 206 S HA 0.057 4.526 4.470 -0.001 0.000 0.235 206 S C 1.367 175.945 174.600 -0.037 0.000 0.988 206 S CA 0.588 58.770 58.200 -0.030 0.000 0.944 206 S CB -1.015 62.190 63.200 0.008 0.000 0.762 206 S HN 0.897 nan 8.310 nan 0.000 0.526 207 I N -2.397 118.141 120.570 -0.054 0.000 3.569 207 I HA 0.498 4.667 4.170 -0.001 0.000 0.334 207 I C 0.112 176.184 176.117 -0.075 0.000 1.570 207 I CA -0.604 60.657 61.300 -0.064 0.000 1.082 207 I CB -0.766 37.188 38.000 -0.076 0.000 1.323 207 I HN 0.085 nan 8.210 nan 0.000 0.489 208 N N 1.844 120.504 118.700 -0.066 0.000 2.727 208 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 208 N C -1.126 174.355 175.510 -0.050 0.000 1.048 208 N CA 0.817 53.835 53.050 -0.054 0.000 0.714 208 N CB -1.003 37.459 38.487 -0.043 0.000 0.959 208 N HN 0.664 nan 8.380 nan 0.000 0.544 209 L N -0.198 120.975 121.223 -0.084 0.000 2.346 209 L HA 0.638 4.977 4.340 -0.001 0.000 0.274 209 L C 0.646 177.538 176.870 0.037 0.000 1.007 209 L CA -0.640 54.146 54.840 -0.089 0.000 0.818 209 L CB 2.029 43.852 42.059 -0.393 0.000 1.284 209 L HN 0.278 nan 8.230 nan 0.000 0.424 210 T N -1.487 113.180 114.554 0.190 0.000 2.907 210 T HA 0.466 4.816 4.350 -0.001 0.000 0.292 210 T C -2.426 172.474 174.700 0.333 0.000 1.043 210 T CA -1.977 60.278 62.100 0.259 0.000 1.003 210 T CB 2.477 71.453 68.868 0.180 0.000 1.084 210 T HN 0.174 nan 8.240 nan 0.000 0.483 211 P HA -0.059 nan 4.420 nan 0.000 0.214 211 P C 1.656 178.983 177.300 0.046 0.000 1.163 211 P CA 0.872 64.021 63.100 0.082 0.000 0.883 211 P CB 0.151 31.890 31.700 0.066 0.000 0.788 212 E N -0.375 119.867 120.200 0.071 0.000 2.118 212 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 212 E C 1.924 178.554 176.600 0.050 0.000 0.992 212 E CA 1.306 57.736 56.400 0.051 0.000 0.804 212 E CB -0.239 29.494 29.700 0.054 0.000 0.741 212 E HN 0.293 nan 8.360 nan 0.000 0.458 213 K N -0.012 120.432 120.400 0.074 0.000 2.168 213 K HA -0.044 4.275 4.320 -0.001 0.000 0.201 213 K C 1.097 177.739 176.600 0.071 0.000 1.049 213 K CA 1.016 57.342 56.287 0.065 0.000 0.974 213 K CB 0.431 32.970 32.500 0.066 0.000 0.792 213 K HN -0.057 nan 8.250 nan 0.000 0.463 214 D N 0.006 120.479 120.400 0.122 0.000 2.417 214 D HA 0.048 4.687 4.640 -0.001 0.000 0.207 214 D C 0.476 176.817 176.300 0.068 0.000 1.075 214 D CA 0.052 54.142 54.000 0.149 0.000 0.851 214 D CB 0.587 41.540 40.800 0.256 0.000 0.976 214 D HN 0.220 nan 8.370 nan 0.000 0.505 215 G N 1.297 110.039 108.800 -0.096 0.000 2.340 215 G HA2 0.179 4.138 3.960 -0.001 0.000 0.245 215 G HA3 0.179 4.138 3.960 -0.001 0.000 0.245 215 G C 1.231 175.958 174.900 -0.289 0.000 1.294 215 G CA -0.367 44.480 45.100 -0.423 0.000 0.896 215 G HN -0.041 nan 8.290 nan 0.000 0.522 216 V N 2.341 121.998 119.914 -0.427 0.000 2.719 216 V HA 0.160 4.279 4.120 -0.001 0.000 0.252 216 V C 0.465 176.488 176.094 -0.118 0.000 1.065 216 V CA 1.489 63.634 62.300 -0.257 0.000 1.086 216 V CB -1.505 30.139 31.823 -0.298 0.000 0.700 216 V HN 0.712 nan 8.190 nan 0.000 0.467 217 F N -3.350 116.529 119.950 -0.118 0.000 2.703 217 F HA 0.779 5.305 4.527 -0.001 0.000 0.308 217 F C -1.362 174.370 175.800 -0.114 0.000 1.126 217 F CA -1.649 56.299 58.000 -0.085 0.000 0.959 217 F CB 0.930 39.896 39.000 -0.056 0.000 1.297 217 F HN -0.364 nan 8.300 nan 0.000 0.441 218 V N 0.882 120.921 119.914 0.209 0.000 2.876 218 V HA 0.448 4.567 4.120 -0.001 0.000 0.312 218 V C -0.361 175.816 176.094 0.139 0.000 1.085 218 V CA -0.931 61.436 62.300 0.112 0.000 0.945 218 V CB 1.800 33.642 31.823 0.031 0.000 1.017 218 V HN 0.971 nan 8.190 nan 0.000 0.428 219 E N 1.405 121.675 120.200 0.116 0.000 2.390 219 E HA 0.109 4.458 4.350 -0.001 0.000 0.261 219 E C -0.885 175.760 176.600 0.076 0.000 1.076 219 E CA -0.606 55.852 56.400 0.096 0.000 0.905 219 E CB 0.722 30.475 29.700 0.088 0.000 0.984 219 E HN 0.675 nan 8.360 nan 0.000 0.427 220 D N 2.848 123.289 120.400 0.067 0.000 2.382 220 D HA 0.014 4.654 4.640 -0.001 0.000 0.245 220 D C 0.800 177.135 176.300 0.059 0.000 1.120 220 D CA 0.111 54.143 54.000 0.053 0.000 0.890 220 D CB 1.026 41.850 40.800 0.039 0.000 1.201 220 D HN 0.382 nan 8.370 nan 0.000 0.433 221 K N 0.934 121.360 120.400 0.044 0.000 2.074 221 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 221 K C 0.189 176.810 176.600 0.035 0.000 1.048 221 K CA 1.086 57.396 56.287 0.038 0.000 0.926 221 K CB 0.029 32.544 32.500 0.026 0.000 0.713 221 K HN 0.491 nan 8.250 nan 0.000 0.444 222 E N 1.280 121.495 120.200 0.024 0.000 2.180 222 E HA 0.076 4.426 4.350 -0.001 0.000 0.283 222 E C -0.552 176.055 176.600 0.011 0.000 1.061 222 E CA -0.353 56.052 56.400 0.008 0.000 0.861 222 E CB 0.913 30.612 29.700 -0.001 0.000 1.056 222 E HN 0.215 nan 8.360 nan 0.000 0.407 223 S N 2.083 117.777 115.700 -0.011 0.000 2.656 223 S HA 0.336 4.806 4.470 -0.001 0.000 0.265 223 S C -2.510 171.979 174.600 -0.185 0.000 1.132 223 S CA -1.047 57.122 58.200 -0.051 0.000 0.819 223 S CB 1.117 64.385 63.200 0.113 0.000 1.119 223 S HN 0.342 nan 8.310 nan 0.000 0.476 224 P HA 0.271 nan 4.420 nan 0.000 0.257 224 P C -0.515 176.406 177.300 -0.632 0.000 1.325 224 P CA 0.223 63.006 63.100 -0.528 0.000 0.850 224 P CB -0.503 30.846 31.700 -0.584 0.000 1.324 225 Y N -0.400 119.815 120.300 -0.141 0.000 2.645 225 Y HA 0.183 4.732 4.550 -0.001 0.000 0.307 225 Y C 1.255 177.161 175.900 0.010 0.000 1.151 225 Y CA -0.936 57.062 58.100 -0.170 0.000 1.291 225 Y CB -0.318 38.024 38.460 -0.196 0.000 1.135 225 Y HN -0.199 nan 8.280 nan 0.000 0.523 226 V N 1.999 121.951 119.914 0.064 0.000 2.655 226 V HA 0.017 4.137 4.120 -0.001 0.000 0.300 226 V C 0.423 176.556 176.094 0.065 0.000 1.044 226 V CA -0.225 62.102 62.300 0.046 0.000 1.095 226 V CB 0.198 32.008 31.823 -0.021 0.000 0.952 226 V HN 0.513 nan 8.190 nan 0.000 0.485 227 N N 4.999 123.732 118.700 0.056 0.000 2.354 227 N HA 0.521 5.260 4.740 -0.001 0.000 0.246 227 N C -0.906 174.553 175.510 -0.086 0.000 1.285 227 N CA -0.434 52.626 53.050 0.016 0.000 0.925 227 N CB 0.690 39.239 38.487 0.103 0.000 1.174 227 N HN 0.549 nan 8.380 nan 0.000 0.478 228 L N 0.313 121.459 121.223 -0.127 0.000 2.409 228 L HA 0.559 4.899 4.340 -0.001 0.000 0.255 228 L C -0.946 175.838 176.870 -0.144 0.000 1.027 228 L CA -0.808 53.946 54.840 -0.144 0.000 0.834 228 L CB 1.805 43.803 42.059 -0.103 0.000 1.426 228 L HN 0.376 nan 8.230 nan 0.000 0.411 229 I N 1.779 122.275 120.570 -0.124 0.000 2.330 229 I HA 0.436 4.605 4.170 -0.001 0.000 0.289 229 I C -0.775 175.332 176.117 -0.017 0.000 1.001 229 I CA -0.667 60.601 61.300 -0.052 0.000 1.193 229 I CB 1.782 39.765 38.000 -0.027 0.000 1.345 229 I HN 0.163 nan 8.210 nan 0.000 0.461 230 V N 5.610 125.531 119.914 0.011 0.000 2.581 230 V HA 0.836 4.955 4.120 -0.001 0.000 0.303 230 V C 0.208 176.314 176.094 0.019 0.000 1.041 230 V CA -0.415 61.893 62.300 0.014 0.000 0.907 230 V CB 1.659 33.496 31.823 0.024 0.000 0.994 230 V HN 0.844 nan 8.190 nan 0.000 0.442 231 A N 4.135 126.961 122.820 0.010 0.000 2.483 231 A HA 0.817 5.137 4.320 -0.001 0.000 0.286 231 A C -0.242 177.343 177.584 0.002 0.000 1.207 231 A CA -0.962 51.076 52.037 0.002 0.000 0.764 231 A CB 1.286 20.288 19.000 0.003 0.000 1.341 231 A HN 0.742 nan 8.150 nan 0.000 0.428 232 R N -0.253 120.245 120.500 -0.004 0.000 2.707 232 R HA 0.133 4.472 4.340 -0.001 0.000 0.270 232 R C 1.045 177.349 176.300 0.008 0.000 1.083 232 R CA -0.064 56.037 56.100 0.002 0.000 1.182 232 R CB 0.344 30.642 30.300 -0.002 0.000 1.084 232 R HN 0.903 nan 8.270 nan 0.000 0.528 233 Q N 0.817 120.626 119.800 0.014 0.000 2.167 233 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 233 Q C 0.559 176.563 176.000 0.008 0.000 0.970 233 Q CA 1.989 57.800 55.803 0.013 0.000 0.855 233 Q CB 0.178 28.928 28.738 0.019 0.000 0.911 233 Q HN 0.617 nan 8.270 nan 0.000 0.438 234 D N -1.354 119.051 120.400 0.008 0.000 2.328 234 D HA -0.074 4.565 4.640 -0.001 0.000 0.221 234 D C 0.477 176.778 176.300 0.002 0.000 1.072 234 D CA 0.508 54.511 54.000 0.005 0.000 0.850 234 D CB -0.408 40.396 40.800 0.006 0.000 0.922 234 D HN 0.639 nan 8.370 nan 0.000 0.516 235 N N -1.000 117.701 118.700 0.001 0.000 2.118 235 N HA -0.029 4.711 4.740 -0.001 0.000 0.226 235 N C 1.162 176.672 175.510 -0.001 0.000 1.305 235 N CA -0.241 52.809 53.050 -0.001 0.000 0.890 235 N CB 0.422 38.907 38.487 -0.003 0.000 1.118 235 N HN -0.050 nan 8.380 nan 0.000 0.511 236 V N 2.217 122.131 119.914 -0.001 0.000 2.568 236 V HA -0.271 3.848 4.120 -0.001 0.000 0.253 236 V C 2.675 178.766 176.094 -0.004 0.000 1.072 236 V CA 2.334 64.633 62.300 -0.001 0.000 1.084 236 V CB -0.333 31.489 31.823 -0.001 0.000 0.676 236 V HN 0.550 nan 8.190 nan 0.000 0.469 237 Q N 0.199 119.996 119.800 -0.005 0.000 2.230 237 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 237 Q C 0.703 176.697 176.000 -0.010 0.000 0.963 237 Q CA 0.712 56.511 55.803 -0.008 0.000 0.866 237 Q CB -1.049 27.685 28.738 -0.006 0.000 0.931 237 Q HN 0.635 nan 8.270 nan 0.000 0.452 238 N N 2.484 121.180 118.700 -0.007 0.000 2.407 238 N HA -0.051 4.689 4.740 -0.001 0.000 0.250 238 N C 0.692 176.195 175.510 -0.012 0.000 1.236 238 N CA 0.241 53.287 53.050 -0.007 0.000 0.879 238 N CB 0.555 39.041 38.487 -0.002 0.000 1.088 238 N HN 0.320 nan 8.380 nan 0.000 0.450 239 E N 1.051 121.241 120.200 -0.017 0.000 2.265 239 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 239 E C 0.748 177.329 176.600 -0.031 0.000 0.996 239 E CA 0.604 56.982 56.400 -0.037 0.000 0.832 239 E CB 0.129 29.807 29.700 -0.037 0.000 0.756 239 E HN 0.458 nan 8.360 nan 0.000 0.491 240 N N 0.555 119.254 118.700 -0.001 0.000 2.069 240 N HA -0.145 4.594 4.740 -0.001 0.000 0.191 240 N C 2.059 177.599 175.510 0.050 0.000 1.031 240 N CA 1.127 54.192 53.050 0.025 0.000 0.852 240 N CB -0.461 38.038 38.487 0.019 0.000 1.018 240 N HN 0.041 nan 8.380 nan 0.000 0.423 241 V N 2.198 122.132 119.914 0.033 0.000 2.244 241 V HA -0.187 3.933 4.120 -0.001 0.000 0.244 241 V C 2.553 178.686 176.094 0.065 0.000 1.042 241 V CA 1.472 63.807 62.300 0.058 0.000 1.006 241 V CB -0.589 31.250 31.823 0.027 0.000 0.641 241 V HN 0.222 nan 8.190 nan 0.000 0.446 242 Q N 0.323 120.124 119.800 0.002 0.000 2.112 242 Q HA -0.215 4.125 4.340 -0.001 0.000 0.206 242 Q C 2.155 178.098 176.000 -0.096 0.000 0.987 242 Q CA 1.655 57.434 55.803 -0.041 0.000 0.858 242 Q CB -0.793 27.905 28.738 -0.066 0.000 0.905 242 Q HN 0.629 nan 8.270 nan 0.000 0.420 243 N N 0.130 118.739 118.700 -0.152 0.000 2.166 243 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 243 N C 1.534 176.977 175.510 -0.112 0.000 1.019 243 N CA 0.677 53.502 53.050 -0.375 0.000 0.856 243 N CB -0.497 37.709 38.487 -0.467 0.000 0.993 243 N HN 0.191 nan 8.380 nan 0.000 0.426 244 F N 1.793 121.724 119.950 -0.032 0.000 2.171 244 F HA -0.120 4.406 4.527 -0.001 0.000 0.300 244 F C 2.111 177.975 175.800 0.107 0.000 1.090 244 F CA 0.770 58.821 58.000 0.085 0.000 1.293 244 F CB -0.309 38.744 39.000 0.087 0.000 1.013 244 F HN -0.229 nan 8.300 nan 0.000 0.486 245 V N 0.559 120.489 119.914 0.026 0.000 2.332 245 V HA -0.339 3.781 4.120 -0.001 0.000 0.248 245 V C 2.532 178.574 176.094 -0.086 0.000 1.055 245 V CA 2.330 64.594 62.300 -0.060 0.000 1.038 245 V CB -0.716 31.090 31.823 -0.029 0.000 0.651 245 V HN 0.286 nan 8.190 nan 0.000 0.450 246 K N -0.239 120.121 120.400 -0.067 0.000 2.025 246 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 246 K C 2.269 178.909 176.600 0.068 0.000 1.049 246 K CA 1.382 57.663 56.287 -0.009 0.000 0.933 246 K CB -0.342 32.136 32.500 -0.037 0.000 0.714 246 K HN 0.444 nan 8.250 nan 0.000 0.438 247 A N 0.090 122.974 122.820 0.107 0.000 1.940 247 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 247 A C 1.947 179.505 177.584 -0.043 0.000 1.176 247 A CA 1.331 53.425 52.037 0.096 0.000 0.631 247 A CB -0.759 18.306 19.000 0.110 0.000 0.814 247 A HN 0.489 nan 8.150 nan 0.000 0.446 248 Y N 0.423 120.540 120.300 -0.306 0.000 2.509 248 Y HA -0.067 4.483 4.550 -0.001 0.000 0.293 248 Y C 2.072 177.880 175.900 -0.155 0.000 1.133 248 Y CA 1.686 59.615 58.100 -0.285 0.000 1.283 248 Y CB -0.003 38.189 38.460 -0.447 0.000 1.001 248 Y HN 0.480 nan 8.280 nan 0.000 0.555 249 Q N -0.301 119.538 119.800 0.066 0.000 2.247 249 Q HA 0.097 4.437 4.340 -0.001 0.000 0.204 249 Q C 0.704 176.741 176.000 0.062 0.000 0.872 249 Q CA 0.338 56.161 55.803 0.032 0.000 0.951 249 Q CB 0.190 28.909 28.738 -0.032 0.000 1.099 249 Q HN 0.322 nan 8.270 nan 0.000 0.501 250 T N -2.145 112.454 114.554 0.075 0.000 2.813 250 T HA 0.049 4.398 4.350 -0.001 0.000 0.297 250 T C 0.999 175.772 174.700 0.121 0.000 1.036 250 T CA -0.401 61.745 62.100 0.075 0.000 1.044 250 T CB 1.325 70.225 68.868 0.053 0.000 0.993 250 T HN -0.001 nan 8.240 nan 0.000 0.535 251 E N 0.055 120.319 120.200 0.106 0.000 2.153 251 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 251 E C 2.048 178.750 176.600 0.170 0.000 0.988 251 E CA 1.448 57.944 56.400 0.159 0.000 0.811 251 E CB -0.190 29.575 29.700 0.108 0.000 0.746 251 E HN 0.868 nan 8.360 nan 0.000 0.466 252 E N -0.611 119.648 120.200 0.098 0.000 2.038 252 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 252 E C 1.970 178.613 176.600 0.071 0.000 1.000 252 E CA 1.609 58.047 56.400 0.063 0.000 0.803 252 E CB 0.041 29.756 29.700 0.025 0.000 0.750 252 E HN 0.164 nan 8.360 nan 0.000 0.448 253 V N 0.686 120.651 119.914 0.085 0.000 2.343 253 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 253 V C 2.159 178.369 176.094 0.194 0.000 1.051 253 V CA 2.020 64.369 62.300 0.082 0.000 1.036 253 V CB -0.742 31.089 31.823 0.013 0.000 0.654 253 V HN 0.425 nan 8.190 nan 0.000 0.451 254 Y N 1.643 122.034 120.300 0.152 0.000 2.128 254 Y HA -0.275 4.274 4.550 -0.001 0.000 0.284 254 Y C 2.652 178.557 175.900 0.008 0.000 1.154 254 Y CA 2.249 60.425 58.100 0.127 0.000 1.149 254 Y CB -0.856 37.698 38.460 0.156 0.000 0.976 254 Y HN 0.230 nan 8.280 nan 0.000 0.505 255 T N 0.789 115.313 114.554 -0.049 0.000 2.684 255 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 255 T C 2.125 176.739 174.700 -0.143 0.000 1.036 255 T CA 1.738 63.744 62.100 -0.156 0.000 1.148 255 T CB -0.846 68.004 68.868 -0.031 0.000 0.863 255 T HN 0.495 nan 8.240 nan 0.000 0.436 256 A N 1.271 124.051 122.820 -0.066 0.000 1.933 256 A HA 0.164 4.484 4.320 -0.001 0.000 0.218 256 A C 2.620 180.168 177.584 -0.061 0.000 1.175 256 A CA 1.828 53.832 52.037 -0.054 0.000 0.628 256 A CB -1.033 17.952 19.000 -0.025 0.000 0.814 256 A HN 0.512 nan 8.150 nan 0.000 0.444 257 A N -0.099 122.684 122.820 -0.061 0.000 1.877 257 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 257 A C 2.090 179.661 177.584 -0.021 0.000 1.186 257 A CA 1.911 53.944 52.037 -0.008 0.000 0.620 257 A CB -0.479 18.409 19.000 -0.186 0.000 0.822 257 A HN 0.517 nan 8.150 nan 0.000 0.443 258 K N -0.510 119.745 120.400 -0.242 0.000 2.044 258 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 258 K C 2.194 178.745 176.600 -0.081 0.000 1.049 258 K CA 1.624 57.783 56.287 -0.213 0.000 0.927 258 K CB -0.141 32.135 32.500 -0.373 0.000 0.713 258 K HN 0.380 nan 8.250 nan 0.000 0.443 259 E N 0.888 121.028 120.200 -0.101 0.000 2.023 259 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 259 E C 1.999 178.544 176.600 -0.091 0.000 1.003 259 E CA 1.283 57.635 56.400 -0.080 0.000 0.809 259 E CB -0.237 29.415 29.700 -0.081 0.000 0.755 259 E HN 0.295 nan 8.360 nan 0.000 0.449 260 I N -0.112 120.378 120.570 -0.132 0.000 2.315 260 I HA -0.258 3.911 4.170 -0.001 0.000 0.251 260 I C 1.020 176.853 176.117 -0.473 0.000 1.125 260 I CA 0.911 62.034 61.300 -0.296 0.000 1.392 260 I CB -0.176 37.608 38.000 -0.360 0.000 1.065 260 I HN -0.039 nan 8.210 nan 0.000 0.424 261 F N 1.474 121.406 119.950 -0.029 0.000 2.986 261 F HA 0.263 4.789 4.527 -0.001 0.000 0.297 261 F C 0.600 176.395 175.800 -0.010 0.000 1.210 261 F CA -0.556 57.443 58.000 -0.002 0.000 1.346 261 F CB -0.609 38.412 39.000 0.036 0.000 1.007 261 F HN -0.185 nan 8.300 nan 0.000 0.512 262 K N 0.000 120.421 120.400 0.035 0.000 2.780 262 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 262 K CA 0.000 56.301 56.287 0.023 0.000 0.838 262 K CB 0.000 32.528 32.500 0.046 0.000 1.064 262 K HN 0.000 nan 8.250 nan 0.000 0.543