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 1lq8_1_G DATA FIRST_RESID 26 DATA SEQUENCE RRDFTFDLYR ALASAAPSQN IFFSPVSISM SLAMLSLGAG SSTKMQILEG DATA SEQUENCE LGLNLQKSSE KELHRGFQQL LQELNQPRDG FQLSLGNALF TDLVVDLQDT DATA SEQUENCE FVSAMKTLYL ADTFPTNFRD SAGAMKQIND YVAKQTKGKI VDLLKNLDSN DATA SEQUENCE AVVIMVNYIF FKAKWETSFN HKGTQEQDFY VTSETVVRVP MMSREDQYHY DATA SEQUENCE LLDRNLSCRV VGVPYQGNAT ALFILPSEGK MQQVENGLSE KTLRKWLKMF DATA SEQUENCE KKRQLELYLP KFSIEGSYQL EKVLPSLGIS NVFTSHADLS GISNHSNIQV DATA SEQUENCE SEMVHKAVVE VDESGTRAAA ATGTIFTFRS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.317 176.300 0.028 0.000 0.893 26 R CA 0.000 56.110 56.100 0.016 0.000 0.921 26 R CB 0.000 30.303 30.300 0.005 0.000 0.687 27 R N 0.554 121.081 120.500 0.045 0.000 2.664 27 R HA 0.455 4.796 4.340 0.001 0.000 0.286 27 R C -1.070 175.289 176.300 0.098 0.000 0.967 27 R CA -0.795 55.345 56.100 0.066 0.000 0.933 27 R CB 1.860 32.205 30.300 0.074 0.000 1.146 27 R HN 0.103 nan 8.270 nan 0.000 0.468 28 D N 4.306 124.775 120.400 0.116 0.000 2.473 28 D HA 0.055 4.695 4.640 0.001 0.000 0.226 28 D C 0.437 176.850 176.300 0.189 0.000 1.089 28 D CA -0.481 53.621 54.000 0.170 0.000 0.883 28 D CB 0.560 41.470 40.800 0.182 0.000 1.029 28 D HN 0.570 nan 8.370 nan 0.000 0.517 29 F N 3.277 123.268 119.950 0.069 0.000 2.025 29 F HA -0.285 4.242 4.527 0.001 0.000 0.297 29 F C 1.990 177.795 175.800 0.008 0.000 1.132 29 F CA 1.912 59.934 58.000 0.035 0.000 1.191 29 F CB -0.578 38.439 39.000 0.028 0.000 0.963 29 F HN 0.264 nan 8.300 nan 0.000 0.481 30 T N 0.672 115.043 114.554 -0.305 0.000 2.665 30 T HA -0.235 4.115 4.350 0.001 0.000 0.268 30 T C 1.724 176.080 174.700 -0.572 0.000 1.035 30 T CA 2.140 63.898 62.100 -0.571 0.000 1.151 30 T CB -0.699 67.838 68.868 -0.550 0.000 0.862 30 T HN 0.255 nan 8.240 nan 0.000 0.438 31 F N 1.073 121.000 119.950 -0.038 0.000 2.416 31 F HA 0.137 4.664 4.527 0.001 0.000 0.296 31 F C 2.165 177.980 175.800 0.024 0.000 1.099 31 F CA 0.197 58.215 58.000 0.031 0.000 1.427 31 F CB -0.313 38.679 39.000 -0.013 0.000 1.079 31 F HN 0.042 nan 8.300 nan 0.000 0.536 32 D N 0.107 120.542 120.400 0.057 0.000 2.149 32 D HA -0.104 4.536 4.640 0.001 0.000 0.201 32 D C 2.265 178.494 176.300 -0.119 0.000 0.972 32 D CA 0.722 54.725 54.000 0.005 0.000 0.835 32 D CB -0.361 40.442 40.800 0.005 0.000 0.966 32 D HN 0.124 nan 8.370 nan 0.000 0.476 33 L N -0.010 121.034 121.223 -0.298 0.000 2.027 33 L HA -0.146 4.195 4.340 0.001 0.000 0.206 33 L C 2.128 178.727 176.870 -0.452 0.000 1.074 33 L CA 1.560 56.111 54.840 -0.483 0.000 0.745 33 L CB -1.079 40.483 42.059 -0.829 0.000 0.898 33 L HN 0.057 nan 8.230 nan 0.000 0.433 34 Y N 0.514 120.624 120.300 -0.317 0.000 2.097 34 Y HA -0.304 4.247 4.550 0.001 0.000 0.282 34 Y C 2.790 178.633 175.900 -0.093 0.000 1.152 34 Y CA 2.249 60.277 58.100 -0.120 0.000 1.136 34 Y CB -0.231 38.291 38.460 0.104 0.000 0.975 34 Y HN 0.138 nan 8.280 nan 0.000 0.498 35 R N -0.107 120.424 120.500 0.051 0.000 2.096 35 R HA -0.163 4.177 4.340 0.001 0.000 0.235 35 R C 2.525 178.736 176.300 -0.147 0.000 1.127 35 R CA 1.090 57.190 56.100 -0.000 0.000 0.968 35 R CB -0.624 29.749 30.300 0.122 0.000 0.861 35 R HN 0.498 nan 8.270 nan 0.000 0.440 36 A N 1.172 123.885 122.820 -0.179 0.000 1.883 36 A HA -0.166 4.154 4.320 0.001 0.000 0.217 36 A C 2.151 179.588 177.584 -0.246 0.000 1.186 36 A CA 1.277 53.203 52.037 -0.186 0.000 0.624 36 A CB -0.604 18.275 19.000 -0.201 0.000 0.822 36 A HN 0.191 nan 8.150 nan 0.000 0.444 37 L N -0.827 120.162 121.223 -0.390 0.000 2.017 37 L HA -0.202 4.138 4.340 0.001 0.000 0.208 37 L C 3.115 179.814 176.870 -0.286 0.000 1.073 37 L CA 1.159 55.755 54.840 -0.406 0.000 0.745 37 L CB -0.641 41.011 42.059 -0.678 0.000 0.894 37 L HN 0.438 nan 8.230 nan 0.000 0.432 38 A N -0.596 121.988 122.820 -0.393 0.000 1.902 38 A HA -0.196 4.124 4.320 0.001 0.000 0.217 38 A C 2.508 180.025 177.584 -0.112 0.000 1.181 38 A CA 2.129 54.008 52.037 -0.263 0.000 0.623 38 A CB -0.616 18.185 19.000 -0.331 0.000 0.818 38 A HN 0.384 nan 8.150 nan 0.000 0.443 39 S N -0.199 115.437 115.700 -0.106 0.000 2.382 39 S HA -0.008 4.462 4.470 0.001 0.000 0.228 39 S C 2.190 176.764 174.600 -0.045 0.000 1.027 39 S CA 1.044 59.212 58.200 -0.053 0.000 0.991 39 S CB -0.382 62.789 63.200 -0.048 0.000 0.823 39 S HN 0.796 nan 8.310 nan 0.000 0.469 40 A N 0.481 123.262 122.820 -0.065 0.000 2.121 40 A HA 0.459 4.780 4.320 0.001 0.000 0.218 40 A C 1.113 178.691 177.584 -0.011 0.000 1.154 40 A CA 1.096 53.109 52.037 -0.039 0.000 0.679 40 A CB -0.194 18.776 19.000 -0.050 0.000 0.795 40 A HN 0.476 nan 8.150 nan 0.000 0.458 41 A N -0.727 122.088 122.820 -0.010 0.000 2.984 41 A HA 0.604 4.924 4.320 0.001 0.000 0.320 41 A C -1.507 176.089 177.584 0.019 0.000 1.142 41 A CA -1.018 51.029 52.037 0.018 0.000 0.772 41 A CB 0.466 19.495 19.000 0.049 0.000 1.195 41 A HN 0.056 nan 8.150 nan 0.000 0.459 42 P HA -0.253 nan 4.420 nan 0.000 0.222 42 P C 1.061 178.389 177.300 0.047 0.000 1.159 42 P CA 2.612 65.730 63.100 0.029 0.000 0.920 42 P CB 0.288 32.004 31.700 0.026 0.000 0.793 43 S N -4.202 111.529 115.700 0.052 0.000 3.025 43 S HA 0.208 4.678 4.470 0.001 0.000 0.251 43 S C 0.201 174.847 174.600 0.076 0.000 0.954 43 S CA -0.706 57.535 58.200 0.069 0.000 1.092 43 S CB -0.279 62.961 63.200 0.066 0.000 1.079 43 S HN -0.131 nan 8.310 nan 0.000 0.543 44 Q N 1.500 121.345 119.800 0.075 0.000 2.180 44 Q HA 0.486 4.826 4.340 0.001 0.000 0.241 44 Q C -0.250 175.815 176.000 0.108 0.000 0.970 44 Q CA -0.677 55.174 55.803 0.080 0.000 0.919 44 Q CB 0.451 29.233 28.738 0.072 0.000 1.222 44 Q HN 0.367 nan 8.270 nan 0.000 0.482 45 N N 0.402 119.170 118.700 0.112 0.000 2.354 45 N HA 0.374 5.114 4.740 0.001 0.000 0.246 45 N C -0.229 175.410 175.510 0.215 0.000 1.285 45 N CA 0.189 53.329 53.050 0.149 0.000 0.925 45 N CB 0.613 39.173 38.487 0.121 0.000 1.174 45 N HN 0.395 nan 8.380 nan 0.000 0.478 46 I N 0.284 121.036 120.570 0.304 0.000 2.722 46 I HA 0.432 4.602 4.170 0.001 0.000 0.295 46 I C -1.459 175.013 176.117 0.592 0.000 1.161 46 I CA -0.676 60.871 61.300 0.413 0.000 1.032 46 I CB 2.127 40.289 38.000 0.269 0.000 1.244 46 I HN 0.326 nan 8.210 nan 0.000 0.421 47 F N 7.316 127.575 119.950 0.515 0.000 2.652 47 F HA 0.598 5.125 4.527 0.000 0.000 0.320 47 F C -1.788 174.402 175.800 0.651 0.000 1.115 47 F CA -0.708 57.562 58.000 0.450 0.000 1.053 47 F CB 1.447 40.634 39.000 0.311 0.000 1.297 47 F HN 0.352 nan 8.300 nan 0.000 0.471 48 F N 1.746 121.468 119.950 -0.382 0.000 2.817 48 F HA 0.657 5.184 4.527 0.001 0.000 0.317 48 F C -1.536 174.127 175.800 -0.230 0.000 1.168 48 F CA -1.277 56.704 58.000 -0.031 0.000 0.911 48 F CB 1.127 40.091 39.000 -0.060 0.000 1.337 48 F HN 0.322 nan 8.300 nan 0.000 0.464 49 S N 2.136 117.953 115.700 0.194 0.000 2.488 49 S HA 0.488 4.958 4.470 0.001 0.000 0.310 49 S C -2.058 172.585 174.600 0.072 0.000 1.093 49 S CA -1.557 56.641 58.200 -0.004 0.000 1.129 49 S CB 0.531 63.852 63.200 0.203 0.000 0.989 49 S HN 0.492 nan 8.310 nan 0.000 0.479 50 P HA -0.166 nan 4.420 nan 0.000 0.215 50 P C 1.601 179.045 177.300 0.241 0.000 1.163 50 P CA 1.064 64.253 63.100 0.149 0.000 0.894 50 P CB -0.020 31.662 31.700 -0.030 0.000 0.791 51 V N -0.194 119.809 119.914 0.149 0.000 2.282 51 V HA -0.299 3.822 4.120 0.001 0.000 0.249 51 V C 2.648 178.830 176.094 0.146 0.000 1.057 51 V CA 2.528 64.942 62.300 0.190 0.000 1.032 51 V CB -1.750 30.157 31.823 0.140 0.000 0.645 51 V HN 0.245 nan 8.190 nan 0.000 0.447 52 S N -0.232 115.561 115.700 0.154 0.000 2.365 52 S HA -0.190 4.281 4.470 0.001 0.000 0.225 52 S C 1.880 176.574 174.600 0.157 0.000 1.039 52 S CA 2.143 60.442 58.200 0.165 0.000 1.033 52 S CB -0.385 63.000 63.200 0.309 0.000 0.887 52 S HN 0.545 nan 8.310 nan 0.000 0.447 53 I N 1.568 122.258 120.570 0.200 0.000 2.202 53 I HA -0.126 4.044 4.170 0.001 0.000 0.242 53 I C 2.790 178.992 176.117 0.141 0.000 1.091 53 I CA 1.405 62.816 61.300 0.184 0.000 1.368 53 I CB -0.692 37.421 38.000 0.188 0.000 1.058 53 I HN 0.471 nan 8.210 nan 0.000 0.410 54 S N 1.109 116.907 115.700 0.163 0.000 2.402 54 S HA -0.234 4.236 4.470 0.001 0.000 0.229 54 S C 2.137 176.706 174.600 -0.053 0.000 1.021 54 S CA 1.083 59.236 58.200 -0.078 0.000 0.974 54 S CB -0.577 62.603 63.200 -0.034 0.000 0.800 54 S HN 0.461 nan 8.310 nan 0.000 0.484 55 M N 1.407 120.881 119.600 -0.209 0.000 2.175 55 M HA -0.051 4.429 4.480 0.001 0.000 0.264 55 M C 2.029 178.121 176.300 -0.347 0.000 1.063 55 M CA 1.507 56.384 55.300 -0.706 0.000 1.119 55 M CB -0.363 31.805 32.600 -0.720 0.000 1.377 55 M HN 0.381 nan 8.290 nan 0.000 0.415 56 S N 0.958 116.568 115.700 -0.152 0.000 2.368 56 S HA -0.083 4.388 4.470 0.001 0.000 0.225 56 S C 1.730 176.294 174.600 -0.060 0.000 1.030 56 S CA 1.166 59.324 58.200 -0.071 0.000 0.999 56 S CB -0.356 62.866 63.200 0.037 0.000 0.844 56 S HN 0.493 nan 8.310 nan 0.000 0.459 57 L N 0.920 122.111 121.223 -0.053 0.000 2.093 57 L HA -0.086 4.255 4.340 0.001 0.000 0.208 57 L C 2.747 179.605 176.870 -0.019 0.000 1.085 57 L CA 1.038 55.851 54.840 -0.045 0.000 0.755 57 L CB -0.638 41.362 42.059 -0.098 0.000 0.904 57 L HN 0.311 nan 8.230 nan 0.000 0.435 58 A N 0.014 122.833 122.820 -0.001 0.000 1.865 58 A HA -0.262 4.058 4.320 0.001 0.000 0.217 58 A C 2.307 179.965 177.584 0.123 0.000 1.191 58 A CA 1.900 54.025 52.037 0.147 0.000 0.623 58 A CB -0.524 18.687 19.000 0.352 0.000 0.826 58 A HN 0.320 nan 8.150 nan 0.000 0.444 59 M N -1.366 118.089 119.600 -0.242 0.000 2.080 59 M HA -0.169 4.312 4.480 0.001 0.000 0.260 59 M C 2.238 178.546 176.300 0.012 0.000 1.068 59 M CA 1.677 56.745 55.300 -0.387 0.000 1.109 59 M CB -0.531 31.746 32.600 -0.538 0.000 1.342 59 M HN 0.457 nan 8.290 nan 0.000 0.405 60 L N 0.745 122.002 121.223 0.056 0.000 2.042 60 L HA -0.198 4.142 4.340 0.001 0.000 0.210 60 L C 2.689 179.619 176.870 0.100 0.000 1.076 60 L CA 2.331 57.249 54.840 0.130 0.000 0.749 60 L CB -0.771 41.326 42.059 0.064 0.000 0.893 60 L HN 0.424 nan 8.230 nan 0.000 0.432 61 S N -1.459 114.298 115.700 0.095 0.000 2.440 61 S HA -0.187 4.283 4.470 0.001 0.000 0.238 61 S C 1.964 176.636 174.600 0.120 0.000 1.010 61 S CA 1.134 59.395 58.200 0.102 0.000 0.972 61 S CB -0.793 62.492 63.200 0.142 0.000 0.774 61 S HN 0.344 nan 8.310 nan 0.000 0.501 62 L N 1.930 123.242 121.223 0.149 0.000 2.083 62 L HA 0.154 4.495 4.340 0.001 0.000 0.209 62 L C 2.376 179.328 176.870 0.137 0.000 1.083 62 L CA 1.735 56.665 54.840 0.150 0.000 0.752 62 L CB -1.302 40.878 42.059 0.201 0.000 0.899 62 L HN 0.570 nan 8.230 nan 0.000 0.433 63 G N -1.989 106.813 108.800 0.004 0.000 3.434 63 G HA2 0.453 4.413 3.960 0.001 0.000 0.258 63 G HA3 0.453 4.413 3.960 0.001 0.000 0.258 63 G C 0.230 175.046 174.900 -0.141 0.000 1.128 63 G CA 0.449 45.407 45.100 -0.237 0.000 0.792 63 G HN 0.386 nan 8.290 nan 0.000 0.539 64 A N -0.304 122.485 122.820 -0.050 0.000 2.325 64 A HA 0.911 5.231 4.320 0.001 0.000 0.333 64 A C 0.313 177.880 177.584 -0.029 0.000 1.155 64 A CA -0.028 51.984 52.037 -0.043 0.000 0.814 64 A CB 1.582 20.566 19.000 -0.026 0.000 1.206 64 A HN 0.647 nan 8.150 nan 0.000 0.482 65 G N -0.681 108.094 108.800 -0.042 0.000 2.798 65 G HA2 0.658 4.618 3.960 0.001 0.000 0.286 65 G HA3 0.658 4.618 3.960 0.001 0.000 0.286 65 G C 0.130 175.006 174.900 -0.039 0.000 1.389 65 G CA 0.430 45.511 45.100 -0.033 0.000 0.894 65 G HN 2.144 nan 8.290 nan 0.000 0.488 66 S N -1.309 114.374 115.700 -0.029 0.000 3.469 66 S HA -0.326 4.144 4.470 0.001 0.000 0.628 66 S C 2.273 176.863 174.600 -0.016 0.000 2.687 66 S CA 2.756 60.939 58.200 -0.027 0.000 3.829 66 S CB -1.518 61.651 63.200 -0.052 0.000 0.258 66 S HN 2.362 nan 8.310 nan 0.000 1.222 67 S N 0.307 116.001 115.700 -0.010 0.000 2.453 67 S HA 0.014 4.484 4.470 0.001 0.000 0.231 67 S C 2.003 176.604 174.600 0.002 0.000 1.005 67 S CA 1.752 59.960 58.200 0.012 0.000 0.949 67 S CB -0.925 62.307 63.200 0.053 0.000 0.774 67 S HN 1.506 nan 8.310 nan 0.000 0.510 68 T N 0.014 114.552 114.554 -0.027 0.000 3.023 68 T HA 0.084 4.435 4.350 0.001 0.000 0.266 68 T C 1.620 176.291 174.700 -0.048 0.000 1.093 68 T CA 1.042 63.114 62.100 -0.046 0.000 1.129 68 T CB -0.317 68.503 68.868 -0.080 0.000 0.899 68 T HN 0.543 nan 8.240 nan 0.000 0.491 69 K N 0.074 120.455 120.400 -0.032 0.000 2.137 69 K HA 0.156 4.476 4.320 0.001 0.000 0.202 69 K C 2.441 179.037 176.600 -0.006 0.000 1.052 69 K CA 0.673 56.951 56.287 -0.016 0.000 0.961 69 K CB -0.277 32.221 32.500 -0.004 0.000 0.741 69 K HN 0.387 nan 8.250 nan 0.000 0.452 70 M N 1.099 120.698 119.600 -0.002 0.000 2.086 70 M HA -0.224 4.257 4.480 0.001 0.000 0.261 70 M C 1.905 178.208 176.300 0.004 0.000 1.067 70 M CA 1.718 57.021 55.300 0.004 0.000 1.116 70 M CB 0.048 32.653 32.600 0.009 0.000 1.348 70 M HN 0.196 nan 8.290 nan 0.000 0.407 71 Q N -0.036 119.765 119.800 0.003 0.000 2.226 71 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 71 Q C 1.926 177.928 176.000 0.003 0.000 0.975 71 Q CA 1.473 57.281 55.803 0.008 0.000 0.866 71 Q CB -0.177 28.566 28.738 0.009 0.000 0.915 71 Q HN 0.621 nan 8.270 nan 0.000 0.440 72 I N -0.132 120.428 120.570 -0.016 0.000 2.277 72 I HA -0.229 3.941 4.170 0.001 0.000 0.243 72 I C 1.826 177.927 176.117 -0.027 0.000 1.094 72 I CA 0.542 61.827 61.300 -0.025 0.000 1.393 72 I CB -0.107 37.871 38.000 -0.036 0.000 1.078 72 I HN 0.175 nan 8.210 nan 0.000 0.417 73 L N 0.776 121.989 121.223 -0.015 0.000 2.046 73 L HA -0.209 4.131 4.340 0.001 0.000 0.208 73 L C 2.433 179.294 176.870 -0.016 0.000 1.077 73 L CA 1.831 56.659 54.840 -0.020 0.000 0.747 73 L CB -0.912 41.143 42.059 -0.007 0.000 0.896 73 L HN 0.239 nan 8.230 nan 0.000 0.432 74 E N -1.109 119.092 120.200 0.002 0.000 2.072 74 E HA -0.143 4.207 4.350 0.001 0.000 0.191 74 E C 2.182 178.803 176.600 0.034 0.000 0.985 74 E CA 0.898 57.308 56.400 0.016 0.000 0.801 74 E CB -0.434 29.279 29.700 0.021 0.000 0.750 74 E HN 0.563 nan 8.360 nan 0.000 0.452 75 G N 1.284 110.108 108.800 0.041 0.000 2.450 75 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 75 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 75 G C 1.459 176.420 174.900 0.101 0.000 1.130 75 G CA 0.438 45.594 45.100 0.094 0.000 0.760 75 G HN 0.126 nan 8.290 nan 0.000 0.557 76 L N 0.353 121.556 121.223 -0.033 0.000 2.599 76 L HA 0.235 4.575 4.340 0.001 0.000 0.230 76 L C 1.912 178.770 176.870 -0.020 0.000 1.141 76 L CA 0.370 55.123 54.840 -0.145 0.000 0.877 76 L CB -0.056 41.877 42.059 -0.211 0.000 1.009 76 L HN 0.370 nan 8.230 nan 0.000 0.447 77 G N 0.318 109.136 108.800 0.030 0.000 2.160 77 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 77 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 77 G C -0.175 174.727 174.900 0.004 0.000 1.022 77 G CA -0.133 44.989 45.100 0.037 0.000 0.741 77 G HN 0.129 nan 8.290 nan 0.000 0.508 78 L N -0.165 121.050 121.223 -0.013 0.000 2.416 78 L HA 0.575 4.915 4.340 0.001 0.000 0.263 78 L C 1.277 178.141 176.870 -0.012 0.000 1.065 78 L CA -0.855 53.971 54.840 -0.023 0.000 0.798 78 L CB 0.433 42.469 42.059 -0.038 0.000 1.267 78 L HN 0.173 nan 8.230 nan 0.000 0.467 79 N N -0.380 118.311 118.700 -0.014 0.000 2.307 79 N HA 0.310 5.051 4.740 0.001 0.000 0.278 79 N C 0.241 175.748 175.510 -0.005 0.000 1.313 79 N CA 0.027 53.072 53.050 -0.008 0.000 0.938 79 N CB 0.166 38.647 38.487 -0.010 0.000 1.057 79 N HN 0.371 nan 8.380 nan 0.000 0.479 80 L N 0.208 121.430 121.223 -0.002 0.000 3.298 80 L HA 0.228 4.568 4.340 0.001 0.000 0.296 80 L C -0.341 176.531 176.870 0.003 0.000 1.237 80 L CA -0.019 54.822 54.840 0.002 0.000 1.038 80 L CB 0.574 42.636 42.059 0.004 0.000 1.423 80 L HN 0.157 nan 8.230 nan 0.000 0.605 81 Q N 0.834 120.633 119.800 -0.001 0.000 2.267 81 Q HA 0.167 4.508 4.340 0.001 0.000 0.255 81 Q C 0.487 176.489 176.000 0.003 0.000 0.923 81 Q CA -0.107 55.696 55.803 0.000 0.000 0.925 81 Q CB 2.062 30.798 28.738 -0.004 0.000 1.195 81 Q HN 0.159 nan 8.270 nan 0.000 0.417 82 K N 0.922 121.328 120.400 0.010 0.000 2.103 82 K HA -0.171 4.149 4.320 0.001 0.000 0.207 82 K C 1.933 178.542 176.600 0.016 0.000 1.048 82 K CA 1.709 58.007 56.287 0.019 0.000 0.930 82 K CB 0.084 32.598 32.500 0.022 0.000 0.716 82 K HN 0.664 nan 8.250 nan 0.000 0.444 83 S N 0.326 116.029 115.700 0.006 0.000 2.400 83 S HA -0.136 4.334 4.470 0.001 0.000 0.232 83 S C 2.032 176.625 174.600 -0.011 0.000 1.025 83 S CA 1.592 59.792 58.200 0.000 0.000 0.993 83 S CB -0.180 63.017 63.200 -0.005 0.000 0.808 83 S HN 0.088 nan 8.310 nan 0.000 0.478 84 S N 1.535 117.226 115.700 -0.016 0.000 2.371 84 S HA -0.036 4.435 4.470 0.001 0.000 0.224 84 S C 1.900 176.471 174.600 -0.050 0.000 1.029 84 S CA 1.072 59.251 58.200 -0.035 0.000 0.978 84 S CB -0.391 62.790 63.200 -0.032 0.000 0.833 84 S HN 0.697 nan 8.310 nan 0.000 0.466 85 E N 1.127 121.313 120.200 -0.024 0.000 2.051 85 E HA -0.172 4.178 4.350 0.001 0.000 0.192 85 E C 1.927 178.521 176.600 -0.009 0.000 0.991 85 E CA 0.926 57.312 56.400 -0.024 0.000 0.799 85 E CB 0.081 29.817 29.700 0.060 0.000 0.748 85 E HN 0.161 nan 8.360 nan 0.000 0.449 86 K N 0.594 121.021 120.400 0.045 0.000 2.009 86 K HA -0.211 4.109 4.320 0.001 0.000 0.210 86 K C 2.105 178.714 176.600 0.014 0.000 1.049 86 K CA 1.429 57.758 56.287 0.070 0.000 0.929 86 K CB -0.398 32.128 32.500 0.042 0.000 0.714 86 K HN 0.080 nan 8.250 nan 0.000 0.440 87 E N 1.382 121.562 120.200 -0.033 0.000 2.409 87 E HA -0.069 4.282 4.350 0.001 0.000 0.198 87 E C 1.807 178.334 176.600 -0.123 0.000 1.024 87 E CA 0.404 56.765 56.400 -0.065 0.000 0.861 87 E CB -0.195 29.465 29.700 -0.066 0.000 0.788 87 E HN 0.234 nan 8.360 nan 0.000 0.521 88 L N -0.227 120.895 121.223 -0.168 0.000 2.007 88 L HA -0.152 4.189 4.340 0.001 0.000 0.205 88 L C 2.130 178.879 176.870 -0.202 0.000 1.073 88 L CA 1.356 56.037 54.840 -0.265 0.000 0.744 88 L CB -0.391 41.459 42.059 -0.349 0.000 0.898 88 L HN 0.321 nan 8.230 nan 0.000 0.435 89 H N -0.550 118.578 119.070 0.098 0.000 2.387 89 H HA -0.138 4.418 4.556 0.001 0.000 0.299 89 H C 2.287 177.574 175.328 -0.067 0.000 1.090 89 H CA 1.052 57.156 56.048 0.093 0.000 1.332 89 H CB -0.195 29.638 29.762 0.119 0.000 1.386 89 H HN 0.288 nan 8.280 nan 0.000 0.516 90 R N 0.817 121.338 120.500 0.034 0.000 2.081 90 R HA -0.092 4.248 4.340 0.001 0.000 0.235 90 R C 2.486 178.749 176.300 -0.062 0.000 1.131 90 R CA 1.184 57.271 56.100 -0.022 0.000 0.960 90 R CB -0.531 29.758 30.300 -0.019 0.000 0.856 90 R HN 0.386 nan 8.270 nan 0.000 0.436 91 G N -0.119 108.613 108.800 -0.113 0.000 2.418 91 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 91 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 91 G C 1.219 176.039 174.900 -0.133 0.000 1.158 91 G CA 0.356 45.356 45.100 -0.166 0.000 0.771 91 G HN 0.228 nan 8.290 nan 0.000 0.545 92 F N 0.810 120.701 119.950 -0.099 0.000 2.186 92 F HA 0.008 4.535 4.527 0.000 0.000 0.299 92 F C 2.823 178.512 175.800 -0.186 0.000 1.090 92 F CA 1.202 59.135 58.000 -0.111 0.000 1.307 92 F CB -0.588 38.358 39.000 -0.089 0.000 1.019 92 F HN 0.230 nan 8.300 nan 0.000 0.489 93 Q N 0.295 120.054 119.800 -0.069 0.000 2.030 93 Q HA -0.296 4.044 4.340 0.001 0.000 0.204 93 Q C 2.342 178.317 176.000 -0.042 0.000 0.986 93 Q CA 2.040 57.770 55.803 -0.122 0.000 0.843 93 Q CB -0.353 28.304 28.738 -0.134 0.000 0.904 93 Q HN 0.511 nan 8.270 nan 0.000 0.420 94 Q N 0.296 120.079 119.800 -0.029 0.000 2.077 94 Q HA -0.219 4.121 4.340 0.001 0.000 0.206 94 Q C 2.264 178.270 176.000 0.009 0.000 0.989 94 Q CA 1.727 57.521 55.803 -0.014 0.000 0.853 94 Q CB -0.303 28.421 28.738 -0.024 0.000 0.907 94 Q HN 0.586 nan 8.270 nan 0.000 0.418 95 L N 0.285 121.526 121.223 0.030 0.000 1.990 95 L HA -0.254 4.087 4.340 0.001 0.000 0.213 95 L C 2.273 179.184 176.870 0.069 0.000 1.072 95 L CA 1.508 56.388 54.840 0.066 0.000 0.755 95 L CB -0.275 41.864 42.059 0.134 0.000 0.889 95 L HN 0.370 nan 8.230 nan 0.000 0.432 96 L N -0.638 120.622 121.223 0.062 0.000 2.083 96 L HA -0.227 4.113 4.340 0.001 0.000 0.209 96 L C 2.297 179.192 176.870 0.042 0.000 1.083 96 L CA 1.119 55.989 54.840 0.049 0.000 0.752 96 L CB -0.459 41.616 42.059 0.027 0.000 0.899 96 L HN 0.423 nan 8.230 nan 0.000 0.433 97 Q N 0.249 120.064 119.800 0.026 0.000 2.431 97 Q HA -0.042 4.298 4.340 0.001 0.000 0.210 97 Q C -0.075 175.943 176.000 0.031 0.000 0.958 97 Q CA 0.402 56.219 55.803 0.023 0.000 0.957 97 Q CB 0.112 28.855 28.738 0.007 0.000 1.007 97 Q HN 0.498 nan 8.270 nan 0.000 0.511 98 E N 0.608 120.834 120.200 0.042 0.000 4.170 98 E HA 0.155 4.506 4.350 0.001 0.000 0.215 98 E C -1.120 175.518 176.600 0.063 0.000 1.119 98 E CA -0.083 56.343 56.400 0.043 0.000 1.396 98 E CB 0.640 30.360 29.700 0.033 0.000 1.182 98 E HN 0.089 nan 8.360 nan 0.000 0.438 99 L N 2.030 123.300 121.223 0.078 0.000 2.709 99 L HA 0.202 4.542 4.340 0.001 0.000 0.236 99 L C 0.258 177.193 176.870 0.109 0.000 1.266 99 L CA -0.531 54.375 54.840 0.110 0.000 0.987 99 L CB 0.030 42.169 42.059 0.133 0.000 1.306 99 L HN 0.129 nan 8.230 nan 0.000 0.467 100 N N 2.277 121.025 118.700 0.080 0.000 2.892 100 N HA -0.201 4.540 4.740 0.001 0.000 0.292 100 N C -0.160 175.401 175.510 0.085 0.000 1.433 100 N CA 0.531 53.620 53.050 0.064 0.000 1.088 100 N CB -0.562 37.941 38.487 0.028 0.000 1.389 100 N HN 0.599 nan 8.380 nan 0.000 0.586 101 Q N -2.417 117.442 119.800 0.098 0.000 3.239 101 Q HA -0.192 4.148 4.340 0.001 0.000 0.041 101 Q C -2.141 173.932 176.000 0.121 0.000 1.715 101 Q CA 0.307 56.170 55.803 0.101 0.000 0.238 101 Q CB -0.636 28.146 28.738 0.072 0.000 0.600 101 Q HN 0.314 nan 8.270 nan 0.000 0.326 102 P HA 0.004 nan 4.420 nan 0.000 0.267 102 P C -0.422 176.941 177.300 0.105 0.000 1.195 102 P CA 0.761 63.935 63.100 0.124 0.000 0.773 102 P CB 0.556 32.315 31.700 0.098 0.000 0.837 103 R N 1.066 121.631 120.500 0.108 0.000 2.680 103 R HA 0.159 4.499 4.340 0.001 0.000 0.269 103 R C 0.223 176.561 176.300 0.063 0.000 1.026 103 R CA -0.734 55.419 56.100 0.088 0.000 0.889 103 R CB 1.374 31.742 30.300 0.114 0.000 1.241 103 R HN 0.367 nan 8.270 nan 0.000 0.463 104 D N 0.760 121.186 120.400 0.043 0.000 2.218 104 D HA -0.096 4.545 4.640 0.001 0.000 0.204 104 D C 1.513 177.820 176.300 0.012 0.000 0.976 104 D CA 1.643 55.654 54.000 0.018 0.000 0.853 104 D CB 0.149 40.958 40.800 0.016 0.000 0.939 104 D HN 0.793 nan 8.370 nan 0.000 0.481 105 G N -0.969 107.864 108.800 0.055 0.000 2.492 105 G HA2 0.053 4.013 3.960 0.001 0.000 0.214 105 G HA3 0.053 4.013 3.960 0.001 0.000 0.214 105 G C 0.126 175.100 174.900 0.124 0.000 1.147 105 G CA -0.082 45.066 45.100 0.079 0.000 0.809 105 G HN 0.183 nan 8.290 nan 0.000 0.533 106 F N 0.055 119.980 119.950 -0.042 0.000 2.604 106 F HA 0.599 5.127 4.527 0.000 0.000 0.316 106 F C -1.251 174.520 175.800 -0.048 0.000 1.136 106 F CA -1.301 56.660 58.000 -0.065 0.000 0.989 106 F CB 2.085 41.103 39.000 0.031 0.000 1.258 106 F HN 0.024 nan 8.300 nan 0.000 0.451 107 Q N 6.529 126.143 119.800 -0.309 0.000 2.263 107 Q HA 0.639 4.979 4.340 0.001 0.000 0.262 107 Q C -2.521 173.373 176.000 -0.177 0.000 0.984 107 Q CA -0.889 54.874 55.803 -0.067 0.000 0.813 107 Q CB 2.251 30.970 28.738 -0.031 0.000 1.299 107 Q HN 0.806 nan 8.270 nan 0.000 0.428 108 L N 3.288 124.597 121.223 0.143 0.000 2.439 108 L HA 0.737 5.077 4.340 0.001 0.000 0.270 108 L C -1.728 175.278 176.870 0.228 0.000 0.972 108 L CA 0.053 55.007 54.840 0.191 0.000 0.836 108 L CB 2.267 44.501 42.059 0.292 0.000 1.255 108 L HN 0.692 nan 8.230 nan 0.000 0.404 109 S N 4.298 120.141 115.700 0.240 0.000 2.546 109 S HA 0.946 5.417 4.470 0.001 0.000 0.274 109 S C -1.341 173.399 174.600 0.233 0.000 1.121 109 S CA -0.771 57.581 58.200 0.253 0.000 0.887 109 S CB 1.951 65.335 63.200 0.308 0.000 1.094 109 S HN 0.479 nan 8.310 nan 0.000 0.474 110 L N 0.893 122.188 121.223 0.121 0.000 2.434 110 L HA 0.957 5.297 4.340 0.001 0.000 0.260 110 L C 0.231 176.908 176.870 -0.323 0.000 0.983 110 L CA 0.019 54.788 54.840 -0.118 0.000 0.820 110 L CB 2.285 44.310 42.059 -0.057 0.000 1.361 110 L HN 1.224 nan 8.230 nan 0.000 0.410 111 G N 0.813 109.015 108.800 -0.996 0.000 2.698 111 G HA2 0.599 4.559 3.960 0.001 0.000 0.293 111 G HA3 0.599 4.559 3.960 0.001 0.000 0.293 111 G C -1.924 172.718 174.900 -0.432 0.000 1.437 111 G CA -0.559 44.163 45.100 -0.629 0.000 0.852 111 G HN 0.371 nan 8.290 nan 0.000 0.499 112 N N -0.600 118.107 118.700 0.012 0.000 2.265 112 N HA 0.809 5.549 4.740 0.001 0.000 0.300 112 N C -0.773 174.847 175.510 0.183 0.000 1.148 112 N CA -0.323 52.791 53.050 0.107 0.000 0.772 112 N CB 2.508 41.015 38.487 0.032 0.000 1.434 112 N HN 1.007 nan 8.380 nan 0.000 0.481 113 A N 1.030 123.958 122.820 0.181 0.000 2.589 113 A HA 0.630 4.950 4.320 0.001 0.000 0.296 113 A C -1.609 175.961 177.584 -0.023 0.000 1.062 113 A CA -0.579 51.445 52.037 -0.022 0.000 0.686 113 A CB 1.127 20.112 19.000 -0.025 0.000 1.282 113 A HN 0.514 nan 8.150 nan 0.000 0.404 114 L N 1.467 122.524 121.223 -0.276 0.000 2.333 114 L HA 0.578 4.919 4.340 0.001 0.000 0.280 114 L C -1.483 175.250 176.870 -0.228 0.000 1.004 114 L CA -0.326 54.459 54.840 -0.092 0.000 0.820 114 L CB 1.509 43.506 42.059 -0.105 0.000 1.247 114 L HN 0.680 nan 8.230 nan 0.000 0.416 115 F N 1.209 121.238 119.950 0.133 0.000 2.308 115 F HA 0.350 4.877 4.527 0.001 0.000 0.370 115 F C 0.418 176.396 175.800 0.297 0.000 1.100 115 F CA -0.546 57.570 58.000 0.195 0.000 1.108 115 F CB 1.480 40.613 39.000 0.221 0.000 1.293 115 F HN 0.270 nan 8.300 nan 0.000 0.478 116 T N 1.714 116.435 114.554 0.279 0.000 2.795 116 T HA 0.175 4.525 4.350 0.001 0.000 0.282 116 T C -0.517 174.352 174.700 0.281 0.000 0.980 116 T CA -0.720 61.539 62.100 0.265 0.000 1.012 116 T CB 1.230 70.158 68.868 0.100 0.000 0.936 116 T HN 0.444 nan 8.240 nan 0.000 0.457 117 D N 2.105 122.747 120.400 0.402 0.000 2.414 117 D HA 0.057 4.697 4.640 0.001 0.000 0.242 117 D C 1.276 177.677 176.300 0.168 0.000 1.129 117 D CA -0.601 53.608 54.000 0.348 0.000 0.885 117 D CB 0.564 41.637 40.800 0.455 0.000 1.198 117 D HN 0.152 nan 8.370 nan 0.000 0.437 118 L N 3.354 124.649 121.223 0.120 0.000 2.261 118 L HA -0.068 4.272 4.340 0.001 0.000 0.216 118 L C 1.298 178.216 176.870 0.079 0.000 1.114 118 L CA 1.053 55.941 54.840 0.079 0.000 0.777 118 L CB -1.421 40.674 42.059 0.059 0.000 0.910 118 L HN 0.533 nan 8.230 nan 0.000 0.440 119 V N -2.298 117.677 119.914 0.102 0.000 2.615 119 V HA 0.474 4.595 4.120 0.001 0.000 0.308 119 V C -0.110 176.053 176.094 0.116 0.000 1.257 119 V CA -0.405 61.955 62.300 0.099 0.000 1.454 119 V CB 0.588 32.475 31.823 0.107 0.000 1.537 119 V HN -0.075 nan 8.190 nan 0.000 0.566 120 V N 1.533 121.498 119.914 0.084 0.000 2.716 120 V HA 0.334 4.455 4.120 0.001 0.000 0.284 120 V C -0.971 175.147 176.094 0.040 0.000 1.129 120 V CA -0.455 61.883 62.300 0.064 0.000 0.926 120 V CB 1.624 33.447 31.823 0.001 0.000 1.051 120 V HN 0.680 nan 8.190 nan 0.000 0.458 121 D N 5.162 125.589 120.400 0.045 0.000 2.339 121 D HA 0.377 5.017 4.640 0.001 0.000 0.241 121 D C -0.377 175.939 176.300 0.026 0.000 1.183 121 D CA -0.086 53.938 54.000 0.040 0.000 0.859 121 D CB 1.078 41.912 40.800 0.057 0.000 1.067 121 D HN 0.404 nan 8.370 nan 0.000 0.484 122 L N 3.270 124.502 121.223 0.016 0.000 2.350 122 L HA 0.154 4.494 4.340 0.001 0.000 0.275 122 L C 1.043 177.934 176.870 0.035 0.000 1.099 122 L CA -0.835 54.010 54.840 0.009 0.000 0.808 122 L CB 1.208 43.291 42.059 0.039 0.000 1.149 122 L HN 0.197 nan 8.230 nan 0.000 0.442 123 Q N 2.333 122.150 119.800 0.030 0.000 2.247 123 Q HA -0.051 4.289 4.340 0.001 0.000 0.288 123 Q C 0.192 176.242 176.000 0.082 0.000 1.079 123 Q CA 0.126 55.957 55.803 0.046 0.000 0.932 123 Q CB 0.780 29.537 28.738 0.031 0.000 1.133 123 Q HN 0.505 nan 8.270 nan 0.000 0.377 124 D N 1.492 121.918 120.400 0.042 0.000 2.309 124 D HA -0.108 4.532 4.640 0.001 0.000 0.212 124 D C 1.674 177.986 176.300 0.020 0.000 0.968 124 D CA 1.424 55.438 54.000 0.023 0.000 0.882 124 D CB 0.192 40.995 40.800 0.006 0.000 0.918 124 D HN 0.651 nan 8.370 nan 0.000 0.503 125 T N -1.721 112.857 114.554 0.040 0.000 2.942 125 T HA -0.122 4.228 4.350 0.001 0.000 0.265 125 T C 1.874 176.606 174.700 0.053 0.000 1.062 125 T CA 0.235 62.354 62.100 0.032 0.000 1.139 125 T CB -0.448 68.440 68.868 0.034 0.000 0.883 125 T HN 0.073 nan 8.240 nan 0.000 0.468 126 F N 2.307 122.216 119.950 -0.067 0.000 2.149 126 F HA 0.165 4.693 4.527 0.001 0.000 0.294 126 F C 2.160 177.909 175.800 -0.085 0.000 1.095 126 F CA 0.381 58.330 58.000 -0.085 0.000 1.276 126 F CB -0.463 38.473 39.000 -0.106 0.000 1.023 126 F HN -0.027 nan 8.300 nan 0.000 0.480 127 V N -0.505 119.322 119.914 -0.145 0.000 2.407 127 V HA -0.263 3.858 4.120 0.001 0.000 0.248 127 V C 2.648 178.605 176.094 -0.229 0.000 1.055 127 V CA 1.960 64.111 62.300 -0.249 0.000 1.049 127 V CB -1.111 30.656 31.823 -0.094 0.000 0.662 127 V HN 0.502 nan 8.190 nan 0.000 0.455 128 S N -0.232 115.383 115.700 -0.141 0.000 2.383 128 S HA -0.110 4.361 4.470 0.001 0.000 0.227 128 S C 2.095 176.621 174.600 -0.124 0.000 1.026 128 S CA 1.419 59.554 58.200 -0.108 0.000 0.981 128 S CB -0.212 62.950 63.200 -0.063 0.000 0.818 128 S HN 0.609 nan 8.310 nan 0.000 0.472 129 A N 1.681 124.407 122.820 -0.156 0.000 1.929 129 A HA 0.088 4.409 4.320 0.001 0.000 0.216 129 A C 2.251 179.753 177.584 -0.137 0.000 1.176 129 A CA 1.240 53.196 52.037 -0.136 0.000 0.628 129 A CB -0.520 18.397 19.000 -0.138 0.000 0.816 129 A HN 0.525 nan 8.150 nan 0.000 0.444 130 M N -0.112 119.300 119.600 -0.314 0.000 2.117 130 M HA -0.144 4.336 4.480 0.001 0.000 0.262 130 M C 1.934 178.167 176.300 -0.112 0.000 1.065 130 M CA 1.670 56.804 55.300 -0.277 0.000 1.114 130 M CB -0.952 31.315 32.600 -0.554 0.000 1.361 130 M HN 0.410 nan 8.290 nan 0.000 0.408 131 K N -0.942 119.373 120.400 -0.143 0.000 2.103 131 K HA -0.055 4.265 4.320 0.001 0.000 0.204 131 K C 2.011 178.577 176.600 -0.057 0.000 1.052 131 K CA 1.497 57.725 56.287 -0.097 0.000 0.945 131 K CB -0.095 32.340 32.500 -0.109 0.000 0.722 131 K HN 0.315 nan 8.250 nan 0.000 0.443 132 T N 1.690 116.209 114.554 -0.058 0.000 2.706 132 T HA -0.022 4.329 4.350 0.001 0.000 0.255 132 T C 1.689 176.352 174.700 -0.061 0.000 1.048 132 T CA 0.719 62.789 62.100 -0.051 0.000 1.153 132 T CB -0.042 68.796 68.868 -0.050 0.000 0.865 132 T HN -0.031 nan 8.240 nan 0.000 0.414 133 L N -0.267 120.913 121.223 -0.072 0.000 2.109 133 L HA 0.090 4.430 4.340 0.001 0.000 0.207 133 L C 1.558 178.191 176.870 -0.394 0.000 1.086 133 L CA 1.794 56.505 54.840 -0.216 0.000 0.760 133 L CB -1.350 40.559 42.059 -0.250 0.000 0.910 133 L HN 0.386 nan 8.230 nan 0.000 0.437 134 Y N -1.439 118.832 120.300 -0.049 0.000 2.531 134 Y HA 0.324 4.875 4.550 0.001 0.000 0.249 134 Y C 0.639 176.505 175.900 -0.056 0.000 1.168 134 Y CA -1.017 57.052 58.100 -0.052 0.000 1.226 134 Y CB 0.238 38.646 38.460 -0.087 0.000 1.177 134 Y HN -0.173 nan 8.280 nan 0.000 0.527 135 L N -0.462 120.784 121.223 0.038 0.000 3.737 135 L HA -0.261 4.080 4.340 0.001 0.000 0.418 135 L C 0.637 177.515 176.870 0.014 0.000 1.216 135 L CA 0.461 55.311 54.840 0.017 0.000 0.915 135 L CB -2.291 39.785 42.059 0.030 0.000 1.834 135 L HN 0.250 nan 8.230 nan 0.000 0.943 136 A N -0.512 122.297 122.820 -0.018 0.000 2.450 136 A HA 0.471 4.791 4.320 0.001 0.000 0.255 136 A C 0.666 178.145 177.584 -0.175 0.000 1.096 136 A CA -0.296 51.695 52.037 -0.077 0.000 0.778 136 A CB 0.091 19.015 19.000 -0.127 0.000 1.031 136 A HN 0.333 nan 8.150 nan 0.000 0.494 137 D N 1.163 121.417 120.400 -0.243 0.000 2.354 137 D HA 0.509 5.149 4.640 0.001 0.000 0.247 137 D C 0.398 176.195 176.300 -0.838 0.000 1.138 137 D CA 0.382 54.071 54.000 -0.519 0.000 0.958 137 D CB 1.250 41.681 40.800 -0.617 0.000 1.144 137 D HN 0.617 nan 8.370 nan 0.000 0.458 138 T N -1.779 112.157 114.554 -1.031 0.000 2.886 138 T HA 0.693 5.043 4.350 0.001 0.000 0.292 138 T C -1.190 172.884 174.700 -1.044 0.000 1.012 138 T CA -0.821 60.753 62.100 -0.876 0.000 0.982 138 T CB 0.450 69.065 68.868 -0.421 0.000 1.018 138 T HN 0.155 nan 8.240 nan 0.000 0.451 139 F N 3.025 122.716 119.950 -0.432 0.000 2.561 139 F HA 0.581 5.108 4.527 0.000 0.000 0.313 139 F C -2.430 173.257 175.800 -0.188 0.000 1.126 139 F CA -2.512 55.280 58.000 -0.347 0.000 0.918 139 F CB 2.132 40.811 39.000 -0.536 0.000 1.199 139 F HN 0.398 nan 8.300 nan 0.000 0.444 140 P HA 0.300 nan 4.420 nan 0.000 0.275 140 P C -0.758 176.572 177.300 0.051 0.000 1.228 140 P CA -0.120 63.015 63.100 0.057 0.000 0.786 140 P CB 1.631 33.354 31.700 0.038 0.000 0.927 141 T N 1.742 116.296 114.554 0.001 0.000 2.933 141 T HA 0.223 4.574 4.350 0.001 0.000 0.305 141 T C -0.314 174.275 174.700 -0.186 0.000 1.092 141 T CA -0.439 61.561 62.100 -0.168 0.000 1.008 141 T CB 0.905 69.483 68.868 -0.483 0.000 1.102 141 T HN 0.305 nan 8.240 nan 0.000 0.469 142 N N 1.697 120.291 118.700 -0.177 0.000 2.918 142 N HA 0.242 4.983 4.740 0.001 0.000 0.247 142 N C 0.200 175.659 175.510 -0.084 0.000 1.117 142 N CA -0.751 52.258 53.050 -0.069 0.000 1.005 142 N CB -0.460 38.010 38.487 -0.030 0.000 1.297 142 N HN 0.454 nan 8.380 nan 0.000 0.513 143 F N 0.932 120.913 119.950 0.051 0.000 2.408 143 F HA 0.032 4.560 4.527 0.001 0.000 0.300 143 F C 2.094 177.917 175.800 0.039 0.000 1.090 143 F CA 0.401 58.427 58.000 0.044 0.000 1.427 143 F CB 0.118 39.144 39.000 0.043 0.000 1.070 143 F HN 0.391 nan 8.300 nan 0.000 0.549 144 R N 0.504 121.117 120.500 0.189 0.000 2.189 144 R HA -0.104 4.236 4.340 0.001 0.000 0.223 144 R C 0.169 176.524 176.300 0.092 0.000 1.092 144 R CA 0.732 56.910 56.100 0.130 0.000 0.989 144 R CB -0.670 29.689 30.300 0.097 0.000 0.876 144 R HN 0.036 nan 8.270 nan 0.000 0.457 145 D N -0.551 119.890 120.400 0.067 0.000 2.540 145 D HA 0.184 4.824 4.640 0.001 0.000 0.251 145 D C 0.275 176.596 176.300 0.035 0.000 1.159 145 D CA -0.008 54.013 54.000 0.035 0.000 0.974 145 D CB 0.432 41.234 40.800 0.005 0.000 0.996 145 D HN -0.093 nan 8.370 nan 0.000 0.512 146 S N 1.346 117.089 115.700 0.071 0.000 2.427 146 S HA -0.291 4.180 4.470 0.001 0.000 0.231 146 S C 2.115 176.738 174.600 0.039 0.000 1.045 146 S CA 1.667 59.918 58.200 0.085 0.000 1.154 146 S CB -0.480 62.769 63.200 0.082 0.000 1.093 146 S HN 0.675 nan 8.310 nan 0.000 0.422 147 A N 1.378 124.213 122.820 0.024 0.000 1.909 147 A HA -0.172 4.149 4.320 0.001 0.000 0.221 147 A C 2.361 179.938 177.584 -0.011 0.000 1.223 147 A CA 2.407 54.448 52.037 0.007 0.000 0.658 147 A CB -1.743 17.259 19.000 0.005 0.000 0.831 147 A HN 0.614 nan 8.150 nan 0.000 0.462 148 G N -1.021 107.769 108.800 -0.017 0.000 2.446 148 G HA2 -0.030 3.930 3.960 0.001 0.000 0.217 148 G HA3 -0.030 3.930 3.960 0.001 0.000 0.217 148 G C 1.768 176.628 174.900 -0.068 0.000 1.168 148 G CA 1.703 46.780 45.100 -0.037 0.000 0.771 148 G HN 1.013 nan 8.290 nan 0.000 0.551 149 A N 0.077 122.843 122.820 -0.090 0.000 1.969 149 A HA 0.116 4.437 4.320 0.001 0.000 0.218 149 A C 2.376 179.885 177.584 -0.124 0.000 1.169 149 A CA 1.677 53.608 52.037 -0.177 0.000 0.635 149 A CB -0.329 18.494 19.000 -0.295 0.000 0.810 149 A HN 0.390 nan 8.150 nan 0.000 0.445 150 M N -0.935 118.635 119.600 -0.050 0.000 2.159 150 M HA -0.151 4.329 4.480 0.001 0.000 0.263 150 M C 2.258 178.522 176.300 -0.060 0.000 1.063 150 M CA 1.921 57.200 55.300 -0.035 0.000 1.110 150 M CB -0.137 32.461 32.600 -0.005 0.000 1.374 150 M HN 0.484 nan 8.290 nan 0.000 0.411 151 K N -0.170 120.196 120.400 -0.056 0.000 2.103 151 K HA -0.209 4.111 4.320 0.001 0.000 0.204 151 K C 1.954 178.514 176.600 -0.067 0.000 1.052 151 K CA 1.299 57.555 56.287 -0.052 0.000 0.945 151 K CB -0.110 32.366 32.500 -0.041 0.000 0.722 151 K HN 0.405 nan 8.250 nan 0.000 0.443 152 Q N 0.801 120.549 119.800 -0.086 0.000 2.061 152 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 152 Q C 1.984 177.912 176.000 -0.119 0.000 0.984 152 Q CA 1.782 57.535 55.803 -0.082 0.000 0.846 152 Q CB -0.070 28.619 28.738 -0.081 0.000 0.902 152 Q HN 0.383 nan 8.270 nan 0.000 0.421 153 I N 0.791 121.200 120.570 -0.267 0.000 2.233 153 I HA -0.240 3.930 4.170 0.001 0.000 0.243 153 I C 1.963 178.001 176.117 -0.133 0.000 1.093 153 I CA 0.769 61.796 61.300 -0.454 0.000 1.380 153 I CB -0.469 37.171 38.000 -0.600 0.000 1.067 153 I HN 0.271 nan 8.210 nan 0.000 0.413 154 N N 1.241 119.890 118.700 -0.085 0.000 2.069 154 N HA -0.206 4.535 4.740 0.001 0.000 0.191 154 N C 1.420 176.918 175.510 -0.020 0.000 1.031 154 N CA 1.561 54.591 53.050 -0.034 0.000 0.852 154 N CB -0.575 37.891 38.487 -0.035 0.000 1.018 154 N HN 0.294 nan 8.380 nan 0.000 0.423 155 D N -0.433 119.954 120.400 -0.022 0.000 2.182 155 D HA -0.180 4.460 4.640 0.001 0.000 0.201 155 D C 1.799 178.093 176.300 -0.010 0.000 0.986 155 D CA 0.697 54.681 54.000 -0.026 0.000 0.847 155 D CB -0.363 40.421 40.800 -0.027 0.000 0.942 155 D HN 0.380 nan 8.370 nan 0.000 0.467 156 Y N 1.554 121.810 120.300 -0.073 0.000 2.133 156 Y HA -0.191 4.359 4.550 0.000 0.000 0.287 156 Y C 2.213 178.078 175.900 -0.058 0.000 1.134 156 Y CA 1.106 59.188 58.100 -0.031 0.000 1.133 156 Y CB -0.405 38.139 38.460 0.139 0.000 0.987 156 Y HN -0.210 nan 8.280 nan 0.000 0.502 157 V N 0.695 120.584 119.914 -0.041 0.000 2.594 157 V HA -0.289 3.832 4.120 0.001 0.000 0.253 157 V C 2.584 178.561 176.094 -0.195 0.000 1.069 157 V CA 1.585 63.810 62.300 -0.125 0.000 1.082 157 V CB -1.517 30.338 31.823 0.053 0.000 0.680 157 V HN 0.586 nan 8.190 nan 0.000 0.469 158 A N -0.004 122.723 122.820 -0.155 0.000 1.897 158 A HA -0.199 4.121 4.320 0.001 0.000 0.215 158 A C 2.348 179.791 177.584 -0.236 0.000 1.181 158 A CA 1.860 53.806 52.037 -0.153 0.000 0.620 158 A CB -0.420 18.517 19.000 -0.106 0.000 0.821 158 A HN 0.501 nan 8.150 nan 0.000 0.443 159 K N -0.771 119.464 120.400 -0.275 0.000 2.032 159 K HA -0.217 4.103 4.320 0.001 0.000 0.209 159 K C 2.100 178.438 176.600 -0.438 0.000 1.048 159 K CA 1.638 57.737 56.287 -0.312 0.000 0.927 159 K CB -0.172 32.163 32.500 -0.275 0.000 0.712 159 K HN 0.375 nan 8.250 nan 0.000 0.441 160 Q N -0.015 119.399 119.800 -0.644 0.000 2.119 160 Q HA -0.091 4.249 4.340 0.001 0.000 0.201 160 Q C 1.747 177.416 176.000 -0.552 0.000 0.972 160 Q CA 1.916 57.202 55.803 -0.862 0.000 0.847 160 Q CB -0.419 27.227 28.738 -1.821 0.000 0.903 160 Q HN 0.541 nan 8.270 nan 0.000 0.433 161 T N -2.118 112.209 114.554 -0.378 0.000 3.312 161 T HA 0.239 4.589 4.350 0.001 0.000 0.251 161 T C 0.050 174.500 174.700 -0.416 0.000 1.012 161 T CA -0.371 61.620 62.100 -0.182 0.000 0.925 161 T CB 0.005 68.888 68.868 0.025 0.000 1.049 161 T HN -0.016 nan 8.240 nan 0.000 0.583 162 K N 1.073 121.112 120.400 -0.602 0.000 3.078 162 K HA -0.160 4.160 4.320 0.001 0.000 0.261 162 K C 1.259 177.681 176.600 -0.296 0.000 0.947 162 K CA 0.882 56.835 56.287 -0.557 0.000 0.702 162 K CB -2.063 29.872 32.500 -0.941 0.000 1.318 162 K HN 0.984 nan 8.250 nan 0.000 0.473 163 G N -1.216 107.461 108.800 -0.206 0.000 2.162 163 G HA2 -0.391 3.570 3.960 0.001 0.000 0.260 163 G HA3 -0.391 3.570 3.960 0.001 0.000 0.260 163 G C 0.955 175.820 174.900 -0.058 0.000 0.976 163 G CA 0.576 45.606 45.100 -0.117 0.000 0.655 163 G HN 0.323 nan 8.290 nan 0.000 0.533 164 K N -0.741 119.644 120.400 -0.025 0.000 2.137 164 K HA 0.214 4.534 4.320 0.001 0.000 0.202 164 K C 0.750 177.367 176.600 0.029 0.000 1.052 164 K CA 0.658 56.968 56.287 0.037 0.000 0.961 164 K CB 0.327 32.907 32.500 0.133 0.000 0.741 164 K HN 0.448 nan 8.250 nan 0.000 0.452 165 I N 1.692 122.273 120.570 0.019 0.000 2.371 165 I HA -0.011 4.159 4.170 0.001 0.000 0.282 165 I C 0.982 177.091 176.117 -0.013 0.000 1.031 165 I CA -0.257 61.052 61.300 0.014 0.000 1.180 165 I CB 1.520 39.541 38.000 0.034 0.000 1.336 165 I HN -0.205 nan 8.210 nan 0.000 0.467 166 V N 0.765 120.669 119.914 -0.016 0.000 2.795 166 V HA 0.271 4.392 4.120 0.001 0.000 0.243 166 V C 0.164 176.246 176.094 -0.020 0.000 1.069 166 V CA 0.785 63.070 62.300 -0.026 0.000 1.089 166 V CB -0.103 31.703 31.823 -0.028 0.000 0.756 166 V HN 0.542 nan 8.190 nan 0.000 0.471 167 D N 0.974 121.366 120.400 -0.013 0.000 2.551 167 D HA 0.345 4.986 4.640 0.001 0.000 0.294 167 D C 0.813 177.111 176.300 -0.004 0.000 1.201 167 D CA -0.303 53.691 54.000 -0.011 0.000 0.941 167 D CB 1.501 42.294 40.800 -0.012 0.000 0.995 167 D HN 0.245 nan 8.370 nan 0.000 0.502 168 L N 0.627 121.852 121.223 0.003 0.000 2.017 168 L HA -0.052 4.288 4.340 0.001 0.000 0.208 168 L C 0.134 177.013 176.870 0.015 0.000 1.073 168 L CA 1.689 56.538 54.840 0.015 0.000 0.745 168 L CB 0.023 42.102 42.059 0.034 0.000 0.894 168 L HN 0.147 nan 8.230 nan 0.000 0.432 169 L N 0.775 122.003 121.223 0.009 0.000 2.265 169 L HA 0.237 4.577 4.340 0.001 0.000 0.288 169 L C 1.089 177.963 176.870 0.006 0.000 1.058 169 L CA 0.162 55.009 54.840 0.012 0.000 0.809 169 L CB 0.766 42.834 42.059 0.015 0.000 1.179 169 L HN 0.222 nan 8.230 nan 0.000 0.429 170 K N 2.441 122.845 120.400 0.007 0.000 2.157 170 K HA 0.127 4.447 4.320 0.001 0.000 0.207 170 K C -0.051 176.554 176.600 0.008 0.000 1.030 170 K CA 0.706 56.995 56.287 0.003 0.000 0.965 170 K CB 0.242 32.741 32.500 -0.000 0.000 0.877 170 K HN 0.452 nan 8.250 nan 0.000 0.460 171 N N 1.175 119.881 118.700 0.010 0.000 2.623 171 N HA 0.181 4.921 4.740 0.001 0.000 0.256 171 N C -1.462 174.061 175.510 0.022 0.000 1.045 171 N CA -0.291 52.767 53.050 0.015 0.000 0.863 171 N CB 1.260 39.753 38.487 0.010 0.000 1.182 171 N HN -0.040 nan 8.380 nan 0.000 0.523 172 L N 1.350 122.595 121.223 0.037 0.000 2.326 172 L HA 0.412 4.752 4.340 0.001 0.000 0.278 172 L C -0.090 176.812 176.870 0.053 0.000 1.092 172 L CA -0.310 54.562 54.840 0.054 0.000 0.810 172 L CB 0.800 42.917 42.059 0.098 0.000 1.153 172 L HN 0.454 nan 8.230 nan 0.000 0.439 173 D N 1.421 121.843 120.400 0.038 0.000 2.256 173 D HA 0.188 4.828 4.640 0.001 0.000 0.250 173 D C 0.667 176.996 176.300 0.050 0.000 1.093 173 D CA 0.177 54.197 54.000 0.033 0.000 0.882 173 D CB 1.466 42.273 40.800 0.011 0.000 1.185 173 D HN 0.600 nan 8.370 nan 0.000 0.437 174 S N 2.278 118.018 115.700 0.067 0.000 2.547 174 S HA -0.060 4.410 4.470 0.001 0.000 0.235 174 S C 1.260 175.907 174.600 0.078 0.000 0.980 174 S CA 0.198 58.455 58.200 0.095 0.000 0.941 174 S CB -0.179 63.074 63.200 0.088 0.000 0.763 174 S HN 0.515 nan 8.310 nan 0.000 0.532 175 N N 1.580 120.306 118.700 0.042 0.000 2.412 175 N HA 0.149 4.889 4.740 0.001 0.000 0.184 175 N C 0.505 175.962 175.510 -0.089 0.000 1.101 175 N CA 0.052 53.128 53.050 0.044 0.000 0.881 175 N CB -0.002 38.529 38.487 0.073 0.000 0.969 175 N HN 0.313 nan 8.380 nan 0.000 0.459 176 A N 0.949 123.668 122.820 -0.169 0.000 2.540 176 A HA 0.162 4.482 4.320 0.001 0.000 0.239 176 A C 1.394 178.593 177.584 -0.641 0.000 1.061 176 A CA 0.119 51.904 52.037 -0.419 0.000 0.758 176 A CB 0.314 19.003 19.000 -0.517 0.000 0.991 176 A HN 0.132 nan 8.150 nan 0.000 0.502 177 V N 0.450 119.982 119.914 -0.638 0.000 3.548 177 V HA 0.533 4.654 4.120 0.001 0.000 0.279 177 V C 0.252 176.114 176.094 -0.387 0.000 1.446 177 V CA 0.562 62.556 62.300 -0.511 0.000 1.023 177 V CB -0.277 31.192 31.823 -0.591 0.000 0.820 177 V HN 1.578 nan 8.190 nan 0.000 0.438 178 V N 0.864 120.534 119.914 -0.407 0.000 2.871 178 V HA 0.550 4.670 4.120 0.001 0.000 0.283 178 V C -2.060 174.141 176.094 0.179 0.000 1.422 178 V CA -0.403 61.865 62.300 -0.054 0.000 0.943 178 V CB 2.078 33.808 31.823 -0.154 0.000 1.125 178 V HN 0.311 nan 8.190 nan 0.000 0.440 179 I N 7.144 127.931 120.570 0.360 0.000 2.389 179 I HA 0.493 4.664 4.170 0.001 0.000 0.288 179 I C -0.071 176.332 176.117 0.476 0.000 0.999 179 I CA -0.485 61.062 61.300 0.411 0.000 1.129 179 I CB 1.882 40.098 38.000 0.359 0.000 1.288 179 I HN 0.680 nan 8.210 nan 0.000 0.444 180 M N 7.251 127.137 119.600 0.477 0.000 2.209 180 M HA 0.541 5.022 4.480 0.001 0.000 0.355 180 M C -1.545 174.953 176.300 0.330 0.000 1.171 180 M CA -0.398 55.143 55.300 0.402 0.000 1.069 180 M CB 1.294 34.159 32.600 0.442 0.000 1.622 180 M HN 0.323 nan 8.290 nan 0.000 0.459 181 V N 5.449 125.574 119.914 0.352 0.000 2.604 181 V HA 0.533 4.653 4.120 0.001 0.000 0.305 181 V C -0.548 175.736 176.094 0.317 0.000 1.043 181 V CA -0.870 61.650 62.300 0.367 0.000 0.888 181 V CB 2.025 34.169 31.823 0.535 0.000 0.995 181 V HN 0.923 nan 8.190 nan 0.000 0.429 182 N N 2.903 121.759 118.700 0.260 0.000 2.260 182 N HA 0.534 5.274 4.740 0.001 0.000 0.293 182 N C -1.839 173.786 175.510 0.192 0.000 1.058 182 N CA -0.274 52.856 53.050 0.135 0.000 0.824 182 N CB 2.909 41.424 38.487 0.046 0.000 1.551 182 N HN 0.698 nan 8.380 nan 0.000 0.475 183 Y N 1.776 122.178 120.300 0.170 0.000 2.634 183 Y HA 0.781 5.332 4.550 0.000 0.000 0.340 183 Y C -1.242 174.743 175.900 0.142 0.000 1.058 183 Y CA -1.150 57.035 58.100 0.140 0.000 1.081 183 Y CB 1.399 39.922 38.460 0.105 0.000 1.295 183 Y HN 0.387 nan 8.280 nan 0.000 0.487 184 I N 2.402 123.175 120.570 0.338 0.000 2.680 184 I HA 0.516 4.686 4.170 0.001 0.000 0.291 184 I C -2.463 173.879 176.117 0.375 0.000 1.244 184 I CA -0.792 60.670 61.300 0.270 0.000 1.042 184 I CB 1.843 39.926 38.000 0.139 0.000 1.277 184 I HN 0.751 nan 8.210 nan 0.000 0.423 185 F N 8.836 128.917 119.950 0.217 0.000 2.529 185 F HA 0.647 5.174 4.527 0.000 0.000 0.320 185 F C -2.029 173.862 175.800 0.152 0.000 1.118 185 F CA -0.840 57.252 58.000 0.154 0.000 0.915 185 F CB 1.661 40.722 39.000 0.102 0.000 1.161 185 F HN 0.354 nan 8.300 nan 0.000 0.445 186 F N 7.034 126.401 119.950 -0.972 0.000 2.561 186 F HA 0.581 5.108 4.527 0.001 0.000 0.313 186 F C -1.589 173.591 175.800 -1.034 0.000 1.126 186 F CA -0.519 56.975 58.000 -0.842 0.000 0.918 186 F CB 1.245 39.929 39.000 -0.526 0.000 1.199 186 F HN 0.518 nan 8.300 nan 0.000 0.444 187 K N 5.358 124.828 120.400 -1.550 0.000 2.581 187 K HA 0.806 5.127 4.320 0.001 0.000 0.249 187 K C -2.095 173.762 176.600 -1.238 0.000 0.966 187 K CA -0.631 54.900 56.287 -1.260 0.000 0.811 187 K CB 1.805 33.922 32.500 -0.639 0.000 1.223 187 K HN 0.832 nan 8.250 nan 0.000 0.438 188 A N 3.681 125.774 122.820 -1.212 0.000 2.549 188 A HA 0.530 4.851 4.320 0.001 0.000 0.297 188 A C -1.522 175.840 177.584 -0.370 0.000 1.061 188 A CA -0.899 50.693 52.037 -0.742 0.000 0.690 188 A CB 1.425 19.879 19.000 -0.910 0.000 1.287 188 A HN 0.658 nan 8.150 nan 0.000 0.402 189 K N 0.885 121.217 120.400 -0.113 0.000 2.143 189 K HA 0.289 4.610 4.320 0.001 0.000 0.272 189 K C -0.960 175.717 176.600 0.129 0.000 1.001 189 K CA -0.121 56.141 56.287 -0.041 0.000 0.915 189 K CB 0.962 33.479 32.500 0.028 0.000 1.047 189 K HN 0.690 nan 8.250 nan 0.000 0.458 190 W N 1.815 123.214 121.300 0.164 0.000 2.209 190 W HA -0.073 4.587 4.660 0.001 0.000 0.344 190 W C 1.673 178.226 176.519 0.056 0.000 1.285 190 W CA 0.056 57.449 57.345 0.080 0.000 1.267 190 W CB 0.321 29.790 29.460 0.014 0.000 1.167 190 W HN 0.751 nan 8.180 nan 0.000 0.574 191 E N 0.366 120.759 120.200 0.322 0.000 2.118 191 E HA -0.173 4.177 4.350 0.001 0.000 0.195 191 E C -0.038 176.627 176.600 0.108 0.000 0.992 191 E CA 1.047 57.555 56.400 0.179 0.000 0.804 191 E CB 0.178 29.954 29.700 0.127 0.000 0.741 191 E HN 0.292 nan 8.360 nan 0.000 0.458 192 T N 0.305 114.905 114.554 0.077 0.000 2.937 192 T HA 0.241 4.592 4.350 0.001 0.000 0.297 192 T C -0.831 173.857 174.700 -0.020 0.000 0.991 192 T CA -0.621 61.473 62.100 -0.011 0.000 0.990 192 T CB 1.856 70.651 68.868 -0.121 0.000 0.991 192 T HN -0.106 nan 8.240 nan 0.000 0.440 193 S N 2.203 117.936 115.700 0.054 0.000 2.579 193 S HA 0.418 4.889 4.470 0.001 0.000 0.275 193 S C 0.007 174.608 174.600 0.001 0.000 1.345 193 S CA -0.387 57.886 58.200 0.122 0.000 1.031 193 S CB 0.059 63.352 63.200 0.156 0.000 0.892 193 S HN 0.444 nan 8.310 nan 0.000 0.529 194 F N 2.111 122.119 119.950 0.097 0.000 2.429 194 F HA 0.228 4.756 4.527 0.001 0.000 0.348 194 F C 0.968 176.810 175.800 0.070 0.000 1.109 194 F CA -0.473 57.546 58.000 0.031 0.000 1.232 194 F CB 0.503 39.519 39.000 0.026 0.000 1.157 194 F HN 0.466 nan 8.300 nan 0.000 0.564 195 N N 1.269 120.102 118.700 0.222 0.000 2.497 195 N HA 0.019 4.760 4.740 0.001 0.000 0.271 195 N C 0.910 176.549 175.510 0.215 0.000 1.142 195 N CA 0.176 53.330 53.050 0.173 0.000 0.965 195 N CB 0.432 38.980 38.487 0.102 0.000 1.077 195 N HN 0.528 nan 8.380 nan 0.000 0.462 196 H N 2.791 121.915 119.070 0.090 0.000 2.353 196 H HA 0.035 4.591 4.556 0.001 0.000 0.300 196 H C 0.691 176.049 175.328 0.051 0.000 1.090 196 H CA 1.791 57.880 56.048 0.069 0.000 1.327 196 H CB 0.400 30.196 29.762 0.056 0.000 1.383 196 H HN 0.571 nan 8.280 nan 0.000 0.508 197 K N -0.600 119.849 120.400 0.081 0.000 2.555 197 K HA 0.030 4.350 4.320 0.001 0.000 0.193 197 K C 1.317 177.923 176.600 0.010 0.000 1.032 197 K CA 0.597 56.892 56.287 0.013 0.000 1.004 197 K CB 0.295 32.819 32.500 0.040 0.000 0.804 197 K HN 0.342 nan 8.250 nan 0.000 0.496 198 G N 0.417 109.233 108.800 0.027 0.000 3.159 198 G HA2 -0.018 3.943 3.960 0.001 0.000 0.232 198 G HA3 -0.018 3.943 3.960 0.001 0.000 0.232 198 G C 0.059 174.978 174.900 0.031 0.000 1.116 198 G CA -0.198 44.925 45.100 0.039 0.000 0.767 198 G HN 0.059 nan 8.290 nan 0.000 0.547 199 T N 2.594 117.136 114.554 -0.019 0.000 2.747 199 T HA 0.454 4.804 4.350 0.001 0.000 0.301 199 T C -0.292 174.386 174.700 -0.037 0.000 0.952 199 T CA -0.320 61.758 62.100 -0.036 0.000 0.983 199 T CB 1.262 70.073 68.868 -0.095 0.000 0.930 199 T HN 0.176 nan 8.240 nan 0.000 0.494 200 Q N 1.814 121.620 119.800 0.010 0.000 2.378 200 Q HA 0.461 4.802 4.340 0.001 0.000 0.276 200 Q C -0.310 175.695 176.000 0.009 0.000 1.083 200 Q CA -0.987 54.819 55.803 0.005 0.000 0.856 200 Q CB 1.681 30.434 28.738 0.025 0.000 1.383 200 Q HN 0.671 nan 8.270 nan 0.000 0.458 201 E N 0.729 120.930 120.200 0.001 0.000 2.289 201 E HA 0.176 4.526 4.350 0.001 0.000 0.278 201 E C -1.001 175.606 176.600 0.011 0.000 1.032 201 E CA 0.138 56.541 56.400 0.004 0.000 0.854 201 E CB 0.865 30.563 29.700 -0.003 0.000 1.046 201 E HN 0.404 nan 8.360 nan 0.000 0.409 202 Q N 2.523 122.338 119.800 0.024 0.000 2.544 202 Q HA 0.244 4.584 4.340 0.001 0.000 0.291 202 Q C -1.517 174.507 176.000 0.040 0.000 1.068 202 Q CA -0.963 54.856 55.803 0.026 0.000 0.785 202 Q CB 1.532 30.288 28.738 0.030 0.000 1.481 202 Q HN 0.497 nan 8.270 nan 0.000 0.430 203 D N 0.976 121.392 120.400 0.026 0.000 2.341 203 D HA 0.267 4.907 4.640 0.001 0.000 0.245 203 D C -1.278 175.058 176.300 0.061 0.000 1.106 203 D CA 0.388 54.373 54.000 -0.024 0.000 0.905 203 D CB 0.618 41.331 40.800 -0.146 0.000 1.202 203 D HN 0.299 nan 8.370 nan 0.000 0.426 204 F N 2.074 121.938 119.950 -0.144 0.000 2.539 204 F HA 0.255 4.782 4.527 0.001 0.000 0.328 204 F C -1.243 174.491 175.800 -0.109 0.000 1.148 204 F CA -0.914 57.070 58.000 -0.028 0.000 0.940 204 F CB 0.786 39.782 39.000 -0.007 0.000 1.194 204 F HN 0.137 nan 8.300 nan 0.000 0.438 205 Y N 6.373 126.364 120.300 -0.515 0.000 2.627 205 Y HA 0.221 4.771 4.550 0.001 0.000 0.347 205 Y C 1.094 176.837 175.900 -0.263 0.000 1.099 205 Y CA -0.428 57.494 58.100 -0.295 0.000 1.408 205 Y CB 0.303 38.611 38.460 -0.253 0.000 1.247 205 Y HN 0.467 nan 8.280 nan 0.000 0.506 206 V N 1.219 121.196 119.914 0.106 0.000 2.490 206 V HA -0.146 3.975 4.120 0.001 0.000 0.250 206 V C 1.011 177.171 176.094 0.110 0.000 1.061 206 V CA 1.972 64.391 62.300 0.198 0.000 1.064 206 V CB -0.684 31.256 31.823 0.195 0.000 0.670 206 V HN 0.848 nan 8.190 nan 0.000 0.461 207 T N -4.355 110.255 114.554 0.092 0.000 2.821 207 T HA 0.282 4.632 4.350 0.001 0.000 0.306 207 T C 0.697 175.469 174.700 0.121 0.000 1.313 207 T CA 0.122 62.271 62.100 0.082 0.000 1.012 207 T CB 1.561 70.467 68.868 0.064 0.000 1.298 207 T HN 0.137 nan 8.240 nan 0.000 0.502 208 S N -0.130 115.631 115.700 0.102 0.000 2.493 208 S HA -0.099 4.371 4.470 0.001 0.000 0.243 208 S C 0.979 175.660 174.600 0.135 0.000 0.991 208 S CA 0.881 59.162 58.200 0.135 0.000 0.957 208 S CB -0.485 62.746 63.200 0.053 0.000 0.756 208 S HN 0.717 nan 8.310 nan 0.000 0.521 209 E N 0.633 120.882 120.200 0.083 0.000 2.399 209 E HA 0.143 4.494 4.350 0.001 0.000 0.205 209 E C -0.077 176.535 176.600 0.019 0.000 0.906 209 E CA 0.398 56.827 56.400 0.048 0.000 0.998 209 E CB -0.001 29.720 29.700 0.035 0.000 1.002 209 E HN 0.393 nan 8.360 nan 0.000 0.501 210 T N 2.284 116.851 114.554 0.022 0.000 2.733 210 T HA 0.408 4.759 4.350 0.001 0.000 0.294 210 T C -0.203 174.469 174.700 -0.047 0.000 0.956 210 T CA -0.161 61.939 62.100 0.001 0.000 0.987 210 T CB 1.871 70.758 68.868 0.030 0.000 0.920 210 T HN -0.161 nan 8.240 nan 0.000 0.470 211 V N 4.180 124.033 119.914 -0.102 0.000 3.103 211 V HA 0.936 5.056 4.120 0.001 0.000 0.318 211 V C -0.971 175.079 176.094 -0.073 0.000 1.114 211 V CA -0.545 61.637 62.300 -0.196 0.000 1.020 211 V CB 2.211 33.833 31.823 -0.335 0.000 1.085 211 V HN 0.673 nan 8.190 nan 0.000 0.446 212 V N 4.717 124.604 119.914 -0.044 0.000 2.966 212 V HA 0.569 4.689 4.120 0.001 0.000 0.288 212 V C -1.189 174.914 176.094 0.016 0.000 1.380 212 V CA -0.893 61.407 62.300 0.002 0.000 0.966 212 V CB 2.252 34.096 31.823 0.034 0.000 1.115 212 V HN 0.956 nan 8.190 nan 0.000 0.436 213 R N 3.672 124.170 120.500 -0.003 0.000 2.438 213 R HA 0.647 4.988 4.340 0.001 0.000 0.287 213 R C -0.250 176.055 176.300 0.008 0.000 1.077 213 R CA 0.157 56.259 56.100 0.003 0.000 1.034 213 R CB 1.227 31.522 30.300 -0.008 0.000 0.993 213 R HN 1.183 nan 8.270 nan 0.000 0.459 214 V N -0.207 119.721 119.914 0.023 0.000 3.114 214 V HA 0.630 4.750 4.120 0.001 0.000 0.308 214 V C -2.625 173.477 176.094 0.013 0.000 1.168 214 V CA -2.497 59.805 62.300 0.003 0.000 1.015 214 V CB 2.821 34.630 31.823 -0.023 0.000 1.050 214 V HN 0.592 nan 8.190 nan 0.000 0.433 215 P HA 0.325 nan 4.420 nan 0.000 0.279 215 P C -0.834 176.466 177.300 -0.001 0.000 1.318 215 P CA -0.073 63.024 63.100 -0.005 0.000 0.819 215 P CB 1.072 32.763 31.700 -0.015 0.000 0.927 216 M N 5.491 125.103 119.600 0.020 0.000 2.084 216 M HA 0.287 4.767 4.480 0.001 0.000 0.351 216 M C -0.085 176.221 176.300 0.011 0.000 1.240 216 M CA -0.289 55.035 55.300 0.040 0.000 1.083 216 M CB 0.282 32.945 32.600 0.105 0.000 1.593 216 M HN 0.246 nan 8.290 nan 0.000 0.463 217 M N 2.744 122.272 119.600 -0.120 0.000 2.227 217 M HA 0.501 4.981 4.480 0.001 0.000 0.316 217 M C -0.000 176.198 176.300 -0.170 0.000 1.144 217 M CA -0.359 54.797 55.300 -0.240 0.000 1.121 217 M CB 1.200 33.372 32.600 -0.713 0.000 1.440 217 M HN 0.794 nan 8.290 nan 0.000 0.473 218 S N 1.277 116.938 115.700 -0.065 0.000 2.533 218 S HA 0.796 5.266 4.470 0.001 0.000 0.271 218 S C -1.120 173.511 174.600 0.053 0.000 1.143 218 S CA -1.082 56.998 58.200 -0.199 0.000 0.891 218 S CB 2.649 65.546 63.200 -0.504 0.000 1.105 218 S HN 0.888 nan 8.310 nan 0.000 0.468 219 R N 1.028 121.506 120.500 -0.037 0.000 2.633 219 R HA 0.327 4.667 4.340 0.001 0.000 0.256 219 R C -1.833 174.455 176.300 -0.020 0.000 1.131 219 R CA -0.241 55.841 56.100 -0.030 0.000 0.994 219 R CB 1.608 31.830 30.300 -0.129 0.000 1.261 219 R HN 0.883 nan 8.270 nan 0.000 0.446 220 E N 2.825 122.995 120.200 -0.051 0.000 2.216 220 E HA 0.321 4.671 4.350 0.001 0.000 0.279 220 E C -1.254 175.272 176.600 -0.124 0.000 0.997 220 E CA -0.287 56.098 56.400 -0.024 0.000 0.817 220 E CB 1.322 30.997 29.700 -0.042 0.000 1.096 220 E HN 0.600 nan 8.360 nan 0.000 0.393 221 D N 1.726 122.007 120.400 -0.199 0.000 2.871 221 D HA -0.011 4.629 4.640 0.001 0.000 0.330 221 D C -1.809 174.164 176.300 -0.546 0.000 1.364 221 D CA -0.553 53.172 54.000 -0.459 0.000 0.759 221 D CB 0.714 41.097 40.800 -0.694 0.000 1.325 221 D HN 0.238 nan 8.370 nan 0.000 0.452 222 Q N 0.895 120.393 119.800 -0.504 0.000 2.344 222 Q HA 0.428 4.768 4.340 0.001 0.000 0.253 222 Q C -1.448 174.285 176.000 -0.445 0.000 1.050 222 Q CA 0.279 55.871 55.803 -0.351 0.000 0.912 222 Q CB 0.117 28.707 28.738 -0.247 0.000 1.258 222 Q HN 0.301 nan 8.270 nan 0.000 0.443 223 Y N 1.251 121.476 120.300 -0.124 0.000 2.468 223 Y HA 0.320 4.870 4.550 0.001 0.000 0.342 223 Y C -0.267 175.562 175.900 -0.118 0.000 1.021 223 Y CA -1.018 57.020 58.100 -0.104 0.000 1.079 223 Y CB 1.233 39.649 38.460 -0.073 0.000 1.226 223 Y HN 0.545 nan 8.280 nan 0.000 0.460 224 H N 1.800 120.842 119.070 -0.047 0.000 3.026 224 H HA 0.125 4.682 4.556 0.001 0.000 0.289 224 H C -1.073 174.081 175.328 -0.289 0.000 1.022 224 H CA 0.615 56.498 56.048 -0.275 0.000 1.477 224 H CB -0.038 29.318 29.762 -0.677 0.000 1.510 224 H HN 0.588 nan 8.280 nan 0.000 0.535 225 Y N 3.822 124.092 120.300 -0.049 0.000 2.602 225 Y HA 0.578 5.129 4.550 0.000 0.000 0.342 225 Y C -1.693 174.400 175.900 0.321 0.000 1.029 225 Y CA -1.238 56.911 58.100 0.082 0.000 1.080 225 Y CB 1.473 39.967 38.460 0.056 0.000 1.284 225 Y HN 0.533 nan 8.280 nan 0.000 0.485 226 L N 6.244 127.132 121.223 -0.558 0.000 2.643 226 L HA 0.403 4.743 4.340 0.001 0.000 0.257 226 L C -2.436 174.021 176.870 -0.689 0.000 0.922 226 L CA -0.578 54.050 54.840 -0.354 0.000 0.909 226 L CB 1.996 44.026 42.059 -0.048 0.000 1.424 226 L HN 0.841 nan 8.230 nan 0.000 0.422 227 L N 4.920 125.932 121.223 -0.351 0.000 2.318 227 L HA 0.400 4.741 4.340 0.001 0.000 0.277 227 L C -0.922 175.898 176.870 -0.084 0.000 1.008 227 L CA -0.306 54.408 54.840 -0.210 0.000 0.846 227 L CB 1.356 43.404 42.059 -0.019 0.000 1.220 227 L HN 0.661 nan 8.230 nan 0.000 0.423 228 D N 3.951 124.305 120.400 -0.076 0.000 2.411 228 D HA 0.143 4.784 4.640 0.001 0.000 0.225 228 D C 0.928 177.245 176.300 0.028 0.000 1.156 228 D CA -0.285 53.733 54.000 0.030 0.000 0.874 228 D CB 1.280 42.177 40.800 0.161 0.000 1.034 228 D HN 0.410 nan 8.370 nan 0.000 0.502 229 R N 2.474 122.989 120.500 0.026 0.000 2.189 229 R HA 0.049 4.389 4.340 0.001 0.000 0.218 229 R C 1.562 177.876 176.300 0.024 0.000 1.074 229 R CA 0.617 56.730 56.100 0.022 0.000 0.991 229 R CB 0.062 30.374 30.300 0.020 0.000 0.883 229 R HN 0.432 nan 8.270 nan 0.000 0.457 230 N N -0.200 118.517 118.700 0.030 0.000 2.092 230 N HA -0.104 4.636 4.740 0.001 0.000 0.189 230 N C 1.308 176.836 175.510 0.029 0.000 1.040 230 N CA 1.137 54.200 53.050 0.022 0.000 0.845 230 N CB -0.185 38.310 38.487 0.013 0.000 1.017 230 N HN 0.075 nan 8.380 nan 0.000 0.426 231 L N 0.784 122.040 121.223 0.054 0.000 2.240 231 L HA 0.090 4.430 4.340 0.001 0.000 0.211 231 L C 0.622 177.524 176.870 0.053 0.000 1.106 231 L CA 0.632 55.511 54.840 0.064 0.000 0.793 231 L CB -0.519 41.616 42.059 0.127 0.000 0.927 231 L HN 0.109 nan 8.230 nan 0.000 0.446 232 S N -1.141 114.585 115.700 0.044 0.000 4.051 232 S HA -0.138 4.333 4.470 0.001 0.000 0.447 232 S C -0.168 174.440 174.600 0.014 0.000 0.867 232 S CA 0.135 58.349 58.200 0.023 0.000 1.246 232 S CB -1.699 61.513 63.200 0.020 0.000 0.825 232 S HN 0.615 nan 8.310 nan 0.000 0.579 233 C N 1.262 120.558 119.300 -0.006 0.000 3.311 233 C HA 0.868 5.328 4.460 0.001 0.000 0.325 233 C C -0.549 174.364 174.990 -0.128 0.000 1.352 233 C CA -1.149 57.840 59.018 -0.048 0.000 1.308 233 C CB 1.684 29.400 27.740 -0.040 0.000 1.619 233 C HN 0.758 nan 8.230 nan 0.000 0.469 234 R N 0.888 121.299 120.500 -0.148 0.000 2.562 234 R HA 0.795 5.136 4.340 0.001 0.000 0.298 234 R C -1.335 174.788 176.300 -0.295 0.000 0.961 234 R CA -0.477 55.482 56.100 -0.234 0.000 0.881 234 R CB 2.193 32.455 30.300 -0.064 0.000 1.159 234 R HN 0.705 nan 8.270 nan 0.000 0.450 235 V N 3.907 123.559 119.914 -0.436 0.000 2.448 235 V HA 0.445 4.565 4.120 0.001 0.000 0.295 235 V C -0.449 175.611 176.094 -0.056 0.000 1.025 235 V CA -0.792 61.320 62.300 -0.313 0.000 0.859 235 V CB 1.834 33.316 31.823 -0.568 0.000 0.988 235 V HN 0.445 nan 8.190 nan 0.000 0.431 236 V N 2.612 122.541 119.914 0.025 0.000 2.588 236 V HA 0.822 4.943 4.120 0.001 0.000 0.304 236 V C 0.548 176.632 176.094 -0.017 0.000 1.042 236 V CA -0.548 61.760 62.300 0.014 0.000 0.877 236 V CB 1.689 33.525 31.823 0.021 0.000 0.996 236 V HN 0.928 nan 8.190 nan 0.000 0.425 237 G N 2.395 111.065 108.800 -0.218 0.000 2.356 237 G HA2 0.608 4.568 3.960 0.001 0.000 0.322 237 G HA3 0.608 4.568 3.960 0.001 0.000 0.322 237 G C -0.989 173.918 174.900 0.010 0.000 1.125 237 G CA -0.530 44.480 45.100 -0.151 0.000 0.885 237 G HN 0.646 nan 8.290 nan 0.000 0.467 238 V N 4.911 124.854 119.914 0.048 0.000 2.409 238 V HA 0.376 4.496 4.120 0.001 0.000 0.290 238 V C -1.966 174.145 176.094 0.028 0.000 1.017 238 V CA -1.551 60.752 62.300 0.005 0.000 0.841 238 V CB 2.013 33.697 31.823 -0.230 0.000 1.003 238 V HN 0.708 nan 8.190 nan 0.000 0.426 239 P HA 0.231 nan 4.420 nan 0.000 0.271 239 P C -1.356 176.049 177.300 0.175 0.000 1.218 239 P CA -0.017 63.154 63.100 0.118 0.000 0.780 239 P CB 0.891 32.663 31.700 0.121 0.000 0.901 240 Y N -0.290 120.254 120.300 0.406 0.000 2.534 240 Y HA 0.246 4.797 4.550 0.000 0.000 0.329 240 Y C 1.641 177.733 175.900 0.321 0.000 1.154 240 Y CA -0.399 57.936 58.100 0.392 0.000 1.192 240 Y CB 1.010 39.737 38.460 0.446 0.000 1.275 240 Y HN 0.315 nan 8.280 nan 0.000 0.491 241 Q N 1.360 121.442 119.800 0.470 0.000 2.903 241 Q HA 0.341 4.682 4.340 0.001 0.000 0.295 241 Q C 0.010 176.181 176.000 0.284 0.000 1.157 241 Q CA -0.056 55.928 55.803 0.302 0.000 0.930 241 Q CB -0.361 28.509 28.738 0.221 0.000 1.571 241 Q HN 0.855 nan 8.270 nan 0.000 0.440 242 G N 0.538 109.477 108.800 0.232 0.000 2.341 242 G HA2 -0.018 3.942 3.960 0.001 0.000 0.299 242 G HA3 -0.018 3.942 3.960 0.001 0.000 0.299 242 G C -1.483 173.303 174.900 -0.190 0.000 1.274 242 G CA -0.999 43.938 45.100 -0.271 0.000 0.853 242 G HN 0.199 nan 8.290 nan 0.000 0.493 243 N N 0.741 119.150 118.700 -0.486 0.000 2.807 243 N HA 0.607 5.348 4.740 0.001 0.000 0.259 243 N C -0.219 175.380 175.510 0.149 0.000 1.149 243 N CA 0.801 53.785 53.050 -0.111 0.000 1.042 243 N CB 0.055 38.463 38.487 -0.131 0.000 1.367 243 N HN 1.179 nan 8.380 nan 0.000 0.516 244 A N 0.893 123.937 122.820 0.373 0.000 2.585 244 A HA 0.522 4.842 4.320 0.001 0.000 0.299 244 A C -0.949 177.007 177.584 0.620 0.000 1.047 244 A CA -0.807 51.505 52.037 0.458 0.000 0.723 244 A CB 0.967 20.293 19.000 0.543 0.000 1.275 244 A HN 0.285 nan 8.150 nan 0.000 0.408 245 T N 0.136 114.967 114.554 0.462 0.000 2.900 245 T HA 0.773 5.123 4.350 0.001 0.000 0.303 245 T C -0.505 174.411 174.700 0.360 0.000 1.142 245 T CA 0.372 62.714 62.100 0.403 0.000 1.007 245 T CB 1.404 70.382 68.868 0.183 0.000 1.156 245 T HN 2.178 nan 8.240 nan 0.000 0.490 246 A N 3.850 126.829 122.820 0.264 0.000 2.301 246 A HA 0.821 5.141 4.320 0.001 0.000 0.312 246 A C -0.843 176.687 177.584 -0.090 0.000 1.182 246 A CA -0.633 51.472 52.037 0.114 0.000 0.826 246 A CB 0.397 19.519 19.000 0.203 0.000 1.134 246 A HN 0.808 nan 8.150 nan 0.000 0.501 247 L N 2.194 123.298 121.223 -0.198 0.000 2.349 247 L HA 0.503 4.844 4.340 0.001 0.000 0.278 247 L C -1.450 175.253 176.870 -0.278 0.000 0.996 247 L CA -0.160 54.624 54.840 -0.092 0.000 0.825 247 L CB 1.435 43.567 42.059 0.123 0.000 1.243 247 L HN 0.673 nan 8.230 nan 0.000 0.412 248 F N 3.710 123.714 119.950 0.089 0.000 2.427 248 F HA 0.504 5.031 4.527 0.000 0.000 0.346 248 F C -0.036 175.749 175.800 -0.026 0.000 1.120 248 F CA -0.636 57.406 58.000 0.071 0.000 1.033 248 F CB 1.742 40.789 39.000 0.078 0.000 1.126 248 F HN 0.191 nan 8.300 nan 0.000 0.462 249 I N 4.530 125.164 120.570 0.106 0.000 2.362 249 I HA 0.291 4.461 4.170 0.001 0.000 0.289 249 I C -0.920 175.209 176.117 0.021 0.000 0.994 249 I CA -0.496 60.773 61.300 -0.051 0.000 1.158 249 I CB 1.524 39.449 38.000 -0.125 0.000 1.315 249 I HN 0.364 nan 8.210 nan 0.000 0.451 250 L N 10.289 131.504 121.223 -0.012 0.000 2.283 250 L HA 0.645 4.986 4.340 0.001 0.000 0.281 250 L C -2.365 174.498 176.870 -0.011 0.000 1.033 250 L CA -1.785 53.062 54.840 0.011 0.000 0.848 250 L CB 0.754 42.824 42.059 0.018 0.000 1.226 250 L HN 0.318 nan 8.230 nan 0.000 0.429 251 P HA 0.202 nan 4.420 nan 0.000 0.275 251 P C -0.596 176.701 177.300 -0.005 0.000 1.228 251 P CA -0.330 62.774 63.100 0.007 0.000 0.786 251 P CB 0.971 32.690 31.700 0.032 0.000 0.927 252 S N 1.872 117.568 115.700 -0.007 0.000 2.576 252 S HA 0.029 4.499 4.470 0.001 0.000 0.272 252 S C 0.466 175.053 174.600 -0.021 0.000 1.352 252 S CA -0.697 57.493 58.200 -0.016 0.000 1.021 252 S CB -0.171 63.023 63.200 -0.010 0.000 0.887 252 S HN 0.502 nan 8.310 nan 0.000 0.542 253 E N 0.649 120.825 120.200 -0.040 0.000 2.653 253 E HA 0.114 4.464 4.350 0.001 0.000 0.264 253 E C 1.270 177.857 176.600 -0.022 0.000 0.949 253 E CA 0.743 57.115 56.400 -0.045 0.000 0.953 253 E CB -0.992 28.667 29.700 -0.069 0.000 0.925 253 E HN 1.423 nan 8.360 nan 0.000 0.475 254 G N 3.063 111.856 108.800 -0.012 0.000 2.175 254 G HA2 -0.329 3.631 3.960 0.001 0.000 0.265 254 G HA3 -0.329 3.631 3.960 0.001 0.000 0.265 254 G C 0.709 175.618 174.900 0.014 0.000 0.979 254 G CA 0.655 45.757 45.100 0.003 0.000 0.663 254 G HN 0.440 nan 8.290 nan 0.000 0.533 255 K N -0.857 119.553 120.400 0.016 0.000 2.358 255 K HA 0.331 4.651 4.320 0.001 0.000 0.197 255 K C 2.136 178.763 176.600 0.044 0.000 1.025 255 K CA 0.530 56.833 56.287 0.026 0.000 1.104 255 K CB -0.051 32.461 32.500 0.020 0.000 0.855 255 K HN 0.443 nan 8.250 nan 0.000 0.531 256 M N 1.602 121.233 119.600 0.051 0.000 2.088 256 M HA -0.233 4.248 4.480 0.001 0.000 0.256 256 M C 1.982 178.337 176.300 0.093 0.000 1.071 256 M CA 1.871 57.217 55.300 0.077 0.000 1.097 256 M CB -0.336 32.316 32.600 0.087 0.000 1.315 256 M HN -0.032 nan 8.290 nan 0.000 0.406 257 Q N 0.089 119.937 119.800 0.081 0.000 2.096 257 Q HA -0.258 4.083 4.340 0.001 0.000 0.204 257 Q C 2.160 178.206 176.000 0.075 0.000 0.982 257 Q CA 2.287 58.140 55.803 0.083 0.000 0.850 257 Q CB -0.596 28.179 28.738 0.062 0.000 0.901 257 Q HN 0.841 nan 8.270 nan 0.000 0.422 258 Q N -0.212 119.623 119.800 0.059 0.000 2.119 258 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 258 Q C 1.988 178.021 176.000 0.055 0.000 0.972 258 Q CA 1.886 57.718 55.803 0.048 0.000 0.847 258 Q CB 0.124 28.884 28.738 0.037 0.000 0.903 258 Q HN 0.357 nan 8.270 nan 0.000 0.433 259 V N -2.128 117.828 119.914 0.070 0.000 2.453 259 V HA -0.145 3.975 4.120 0.001 0.000 0.247 259 V C 1.706 177.847 176.094 0.079 0.000 1.048 259 V CA 1.763 64.113 62.300 0.084 0.000 1.049 259 V CB -0.679 31.207 31.823 0.105 0.000 0.672 259 V HN 0.268 nan 8.190 nan 0.000 0.457 260 E N 1.220 121.486 120.200 0.110 0.000 2.085 260 E HA -0.223 4.127 4.350 0.001 0.000 0.194 260 E C 2.126 178.804 176.600 0.130 0.000 0.994 260 E CA 1.846 58.342 56.400 0.160 0.000 0.801 260 E CB -0.385 29.479 29.700 0.274 0.000 0.743 260 E HN 0.787 nan 8.360 nan 0.000 0.453 261 N N -0.156 118.598 118.700 0.090 0.000 2.188 261 N HA -0.105 4.635 4.740 0.001 0.000 0.184 261 N C 1.904 177.422 175.510 0.014 0.000 1.018 261 N CA 0.706 53.791 53.050 0.058 0.000 0.858 261 N CB -0.049 38.463 38.487 0.042 0.000 0.989 261 N HN 0.108 nan 8.380 nan 0.000 0.426 262 G N 0.870 109.664 108.800 -0.010 0.000 2.623 262 G HA2 0.077 4.037 3.960 0.001 0.000 0.214 262 G HA3 0.077 4.037 3.960 0.001 0.000 0.214 262 G C 0.560 175.349 174.900 -0.185 0.000 1.138 262 G CA -0.253 44.802 45.100 -0.074 0.000 0.794 262 G HN 0.073 nan 8.290 nan 0.000 0.535 263 L N 2.031 123.137 121.223 -0.195 0.000 2.559 263 L HA 0.259 4.599 4.340 0.001 0.000 0.282 263 L C 0.608 177.057 176.870 -0.702 0.000 1.232 263 L CA 0.272 54.818 54.840 -0.490 0.000 0.885 263 L CB 0.387 42.271 42.059 -0.292 0.000 1.131 263 L HN 0.354 nan 8.230 nan 0.000 0.498 264 S N 0.227 115.214 115.700 -1.188 0.000 2.615 264 S HA 0.194 4.665 4.470 0.001 0.000 0.268 264 S C 0.129 174.229 174.600 -0.833 0.000 1.146 264 S CA -0.868 56.828 58.200 -0.839 0.000 0.818 264 S CB 1.582 64.547 63.200 -0.392 0.000 1.111 264 S HN 0.515 nan 8.310 nan 0.000 0.465 265 E N 1.136 121.180 120.200 -0.261 0.000 2.051 265 E HA -0.047 4.303 4.350 0.001 0.000 0.192 265 E C 1.676 178.143 176.600 -0.220 0.000 0.991 265 E CA 1.597 57.948 56.400 -0.082 0.000 0.799 265 E CB -0.131 29.593 29.700 0.041 0.000 0.748 265 E HN 0.500 nan 8.360 nan 0.000 0.449 266 K N -0.194 120.066 120.400 -0.233 0.000 1.987 266 K HA -0.142 4.179 4.320 0.001 0.000 0.216 266 K C 2.265 178.641 176.600 -0.373 0.000 1.051 266 K CA 1.965 58.107 56.287 -0.242 0.000 0.942 266 K CB -1.086 31.291 32.500 -0.204 0.000 0.722 266 K HN 0.212 nan 8.250 nan 0.000 0.444 267 T N 2.302 116.544 114.554 -0.520 0.000 2.760 267 T HA -0.194 4.156 4.350 0.001 0.000 0.269 267 T C 1.696 175.722 174.700 -1.124 0.000 1.047 267 T CA 1.339 62.960 62.100 -0.798 0.000 1.139 267 T CB -0.206 68.130 68.868 -0.887 0.000 0.855 267 T HN 0.101 nan 8.240 nan 0.000 0.471 268 L N 0.886 121.614 121.223 -0.824 0.000 2.072 268 L HA 0.088 4.429 4.340 0.001 0.000 0.205 268 L C 2.339 179.031 176.870 -0.297 0.000 1.079 268 L CA 1.631 56.136 54.840 -0.558 0.000 0.752 268 L CB -0.407 41.507 42.059 -0.241 0.000 0.906 268 L HN -0.064 nan 8.230 nan 0.000 0.436 269 R N 0.031 120.384 120.500 -0.245 0.000 2.120 269 R HA -0.140 4.200 4.340 0.001 0.000 0.234 269 R C 2.187 178.389 176.300 -0.163 0.000 1.123 269 R CA 1.042 57.054 56.100 -0.146 0.000 0.975 269 R CB -0.687 29.543 30.300 -0.116 0.000 0.866 269 R HN 0.301 nan 8.270 nan 0.000 0.446 270 K N 0.182 120.428 120.400 -0.255 0.000 1.985 270 K HA -0.131 4.189 4.320 0.001 0.000 0.210 270 K C 1.855 178.366 176.600 -0.148 0.000 1.047 270 K CA 1.330 57.491 56.287 -0.210 0.000 0.932 270 K CB -0.385 31.943 32.500 -0.286 0.000 0.716 270 K HN 0.095 nan 8.250 nan 0.000 0.439 271 W N 0.731 121.832 121.300 -0.331 0.000 2.338 271 W HA -0.149 4.511 4.660 0.000 0.000 0.304 271 W C 1.856 177.839 176.519 -0.892 0.000 1.212 271 W CA 0.447 57.419 57.345 -0.621 0.000 1.264 271 W CB -0.993 28.088 29.460 -0.632 0.000 1.142 271 W HN 0.118 nan 8.180 nan 0.000 0.512 272 L N 1.055 122.123 121.223 -0.258 0.000 2.012 272 L HA -0.218 4.122 4.340 0.001 0.000 0.210 272 L C 2.334 179.206 176.870 0.003 0.000 1.073 272 L CA 2.529 57.307 54.840 -0.104 0.000 0.748 272 L CB -1.529 40.541 42.059 0.018 0.000 0.891 272 L HN 0.188 nan 8.230 nan 0.000 0.431 273 K N -1.998 118.392 120.400 -0.018 0.000 2.305 273 K HA -0.060 4.261 4.320 0.001 0.000 0.199 273 K C 1.745 178.378 176.600 0.055 0.000 1.047 273 K CA 0.536 56.847 56.287 0.040 0.000 0.976 273 K CB -0.021 32.488 32.500 0.015 0.000 0.765 273 K HN 0.103 nan 8.250 nan 0.000 0.474 274 M N 0.862 120.460 119.600 -0.002 0.000 2.447 274 M HA 0.179 4.660 4.480 0.001 0.000 0.264 274 M C 0.388 176.768 176.300 0.133 0.000 1.095 274 M CA 0.196 55.517 55.300 0.034 0.000 1.125 274 M CB -0.655 31.945 32.600 -0.000 0.000 1.389 274 M HN 0.028 nan 8.290 nan 0.000 0.459 275 F N 2.614 122.649 119.950 0.143 0.000 2.650 275 F HA -0.095 4.432 4.527 0.001 0.000 0.355 275 F C 0.989 176.886 175.800 0.162 0.000 1.163 275 F CA 0.329 58.433 58.000 0.174 0.000 1.374 275 F CB 0.344 39.515 39.000 0.284 0.000 1.065 275 F HN 0.099 nan 8.300 nan 0.000 0.616 276 K N 1.862 122.481 120.400 0.366 0.000 2.557 276 K HA 0.352 4.673 4.320 0.001 0.000 0.261 276 K C -1.711 174.925 176.600 0.060 0.000 0.932 276 K CA -1.311 55.076 56.287 0.167 0.000 0.829 276 K CB 1.534 34.127 32.500 0.155 0.000 1.358 276 K HN 0.207 nan 8.250 nan 0.000 0.430 277 K N 2.459 122.811 120.400 -0.079 0.000 2.412 277 K HA 0.139 4.460 4.320 0.001 0.000 0.281 277 K C -0.443 176.135 176.600 -0.038 0.000 1.027 277 K CA -0.021 56.184 56.287 -0.136 0.000 0.989 277 K CB 0.866 33.254 32.500 -0.187 0.000 0.935 277 K HN 0.610 nan 8.250 nan 0.000 0.475 278 R N 2.277 122.764 120.500 -0.022 0.000 2.621 278 R HA 0.079 4.419 4.340 0.001 0.000 0.284 278 R C -1.062 175.203 176.300 -0.058 0.000 0.998 278 R CA -0.778 55.295 56.100 -0.045 0.000 0.895 278 R CB 1.545 31.789 30.300 -0.093 0.000 1.195 278 R HN 0.427 nan 8.270 nan 0.000 0.450 279 Q N 3.446 123.201 119.800 -0.075 0.000 2.307 279 Q HA 0.288 4.628 4.340 0.001 0.000 0.261 279 Q C -1.468 174.505 176.000 -0.044 0.000 1.051 279 Q CA 0.183 55.948 55.803 -0.064 0.000 0.911 279 Q CB 0.500 29.198 28.738 -0.066 0.000 1.227 279 Q HN 0.355 nan 8.270 nan 0.000 0.418 280 L N 2.720 123.972 121.223 0.049 0.000 2.350 280 L HA 0.499 4.839 4.340 0.001 0.000 0.260 280 L C -0.599 176.338 176.870 0.111 0.000 1.015 280 L CA -0.535 54.338 54.840 0.055 0.000 0.821 280 L CB 2.147 44.234 42.059 0.047 0.000 1.370 280 L HN 0.652 nan 8.230 nan 0.000 0.416 281 E N 1.544 121.775 120.200 0.050 0.000 2.173 281 E HA 0.346 4.696 4.350 0.001 0.000 0.249 281 E C -1.291 175.273 176.600 -0.059 0.000 0.923 281 E CA -0.758 55.649 56.400 0.010 0.000 0.754 281 E CB 0.866 30.609 29.700 0.072 0.000 1.177 281 E HN 0.451 nan 8.360 nan 0.000 0.430 282 L N 5.023 126.172 121.223 -0.122 0.000 2.360 282 L HA 0.228 4.568 4.340 0.001 0.000 0.276 282 L C -1.603 175.104 176.870 -0.271 0.000 1.121 282 L CA 0.168 54.885 54.840 -0.205 0.000 0.845 282 L CB 0.097 41.886 42.059 -0.450 0.000 1.143 282 L HN 0.415 nan 8.230 nan 0.000 0.452 283 Y N 6.146 126.423 120.300 -0.039 0.000 2.388 283 Y HA 0.560 5.110 4.550 0.001 0.000 0.328 283 Y C -0.613 175.223 175.900 -0.107 0.000 0.963 283 Y CA -0.591 57.482 58.100 -0.044 0.000 1.240 283 Y CB 1.585 40.032 38.460 -0.022 0.000 1.118 283 Y HN 0.513 nan 8.280 nan 0.000 0.484 284 L N 7.631 128.780 121.223 -0.123 0.000 2.381 284 L HA 0.700 5.041 4.340 0.001 0.000 0.274 284 L C -2.658 174.104 176.870 -0.180 0.000 0.988 284 L CA -2.591 52.117 54.840 -0.219 0.000 0.824 284 L CB 1.727 43.516 42.059 -0.450 0.000 1.263 284 L HN 0.234 nan 8.230 nan 0.000 0.410 285 P HA 0.049 nan 4.420 nan 0.000 0.269 285 P C -1.379 175.970 177.300 0.081 0.000 1.215 285 P CA -0.336 62.784 63.100 0.034 0.000 0.780 285 P CB 0.641 32.375 31.700 0.057 0.000 0.898 286 K N 2.985 123.397 120.400 0.019 0.000 2.234 286 K HA 0.389 4.710 4.320 0.001 0.000 0.282 286 K C -0.713 175.938 176.600 0.085 0.000 1.039 286 K CA -0.387 55.887 56.287 -0.020 0.000 0.928 286 K CB 0.038 32.517 32.500 -0.036 0.000 1.039 286 K HN 0.480 nan 8.250 nan 0.000 0.470 287 F N -0.151 119.776 119.950 -0.039 0.000 2.685 287 F HA 0.569 5.097 4.527 0.001 0.000 0.315 287 F C -1.244 174.529 175.800 -0.045 0.000 1.126 287 F CA -1.073 56.894 58.000 -0.056 0.000 0.950 287 F CB 1.764 40.720 39.000 -0.073 0.000 1.360 287 F HN 0.322 nan 8.300 nan 0.000 0.469 288 S N 2.105 117.916 115.700 0.186 0.000 2.706 288 S HA 0.728 5.199 4.470 0.001 0.000 0.270 288 S C -1.188 173.471 174.600 0.098 0.000 1.163 288 S CA -0.527 57.707 58.200 0.055 0.000 1.042 288 S CB 0.351 63.541 63.200 -0.017 0.000 1.079 288 S HN 1.031 nan 8.310 nan 0.000 0.474 289 I N 1.770 122.382 120.570 0.070 0.000 3.042 289 I HA 0.904 5.074 4.170 0.001 0.000 0.310 289 I C -0.880 175.216 176.117 -0.034 0.000 1.117 289 I CA -1.042 60.278 61.300 0.033 0.000 1.003 289 I CB 2.239 40.282 38.000 0.073 0.000 1.228 289 I HN 0.695 nan 8.210 nan 0.000 0.443 290 E N 2.002 122.233 120.200 0.052 0.000 2.408 290 E HA 0.777 5.127 4.350 0.001 0.000 0.275 290 E C -1.358 175.340 176.600 0.164 0.000 0.935 290 E CA -1.156 55.306 56.400 0.104 0.000 0.775 290 E CB 2.323 32.053 29.700 0.049 0.000 1.277 290 E HN 0.973 nan 8.360 nan 0.000 0.455 291 G N 0.190 109.119 108.800 0.215 0.000 2.643 291 G HA2 0.497 4.458 3.960 0.001 0.000 0.305 291 G HA3 0.497 4.458 3.960 0.001 0.000 0.305 291 G C -1.464 173.274 174.900 -0.269 0.000 1.387 291 G CA -0.652 44.454 45.100 0.010 0.000 0.982 291 G HN 0.343 nan 8.290 nan 0.000 0.501 292 S N 0.946 116.189 115.700 -0.761 0.000 2.672 292 S HA 0.797 5.268 4.470 0.001 0.000 0.291 292 S C -1.428 172.740 174.600 -0.720 0.000 1.145 292 S CA -0.602 57.309 58.200 -0.481 0.000 1.013 292 S CB 0.457 63.525 63.200 -0.221 0.000 1.017 292 S HN 0.482 nan 8.310 nan 0.000 0.487 293 Y N 1.416 121.772 120.300 0.093 0.000 2.609 293 Y HA 0.541 5.092 4.550 0.000 0.000 0.342 293 Y C -0.258 175.649 175.900 0.010 0.000 1.058 293 Y CA -1.104 57.014 58.100 0.030 0.000 1.055 293 Y CB 1.183 39.635 38.460 -0.013 0.000 1.292 293 Y HN 0.331 nan 8.280 nan 0.000 0.476 294 Q N 2.214 122.089 119.800 0.125 0.000 2.636 294 Q HA 0.330 4.670 4.340 0.001 0.000 0.233 294 Q C 0.675 176.647 176.000 -0.047 0.000 1.143 294 Q CA -0.046 55.767 55.803 0.017 0.000 0.969 294 Q CB 1.021 29.741 28.738 -0.030 0.000 1.185 294 Q HN 0.858 nan 8.270 nan 0.000 0.546 295 L N 0.970 122.174 121.223 -0.032 0.000 2.189 295 L HA -0.242 4.099 4.340 0.001 0.000 0.214 295 L C 2.206 178.911 176.870 -0.276 0.000 1.097 295 L CA 1.263 56.042 54.840 -0.100 0.000 0.764 295 L CB -0.293 41.757 42.059 -0.015 0.000 0.900 295 L HN 0.492 nan 8.230 nan 0.000 0.436 296 E N 0.314 120.222 120.200 -0.485 0.000 2.401 296 E HA -0.209 4.141 4.350 0.001 0.000 0.199 296 E C 1.328 177.485 176.600 -0.740 0.000 1.023 296 E CA 0.996 56.659 56.400 -1.228 0.000 0.859 296 E CB -0.114 28.963 29.700 -1.037 0.000 0.780 296 E HN 0.395 nan 8.360 nan 0.000 0.523 297 K N 0.789 120.968 120.400 -0.368 0.000 2.354 297 K HA 0.096 4.417 4.320 0.001 0.000 0.194 297 K C 2.009 178.514 176.600 -0.159 0.000 1.038 297 K CA 0.828 56.984 56.287 -0.220 0.000 1.052 297 K CB 0.871 33.287 32.500 -0.140 0.000 0.861 297 K HN 0.247 nan 8.250 nan 0.000 0.535 298 V N -2.213 117.601 119.914 -0.166 0.000 2.908 298 V HA 0.098 4.219 4.120 0.001 0.000 0.240 298 V C 1.836 177.873 176.094 -0.094 0.000 1.117 298 V CA 0.268 62.484 62.300 -0.139 0.000 1.133 298 V CB -0.407 31.298 31.823 -0.197 0.000 0.857 298 V HN 0.014 nan 8.190 nan 0.000 0.478 299 L N 1.089 122.278 121.223 -0.056 0.000 2.129 299 L HA -0.039 4.301 4.340 0.001 0.000 0.212 299 L C -0.026 176.911 176.870 0.112 0.000 1.087 299 L CA 2.017 56.901 54.840 0.074 0.000 0.757 299 L CB -1.886 40.317 42.059 0.240 0.000 0.896 299 L HN 0.384 nan 8.230 nan 0.000 0.434 300 P HA -0.093 nan 4.420 nan 0.000 0.225 300 P C 1.440 178.769 177.300 0.048 0.000 1.148 300 P CA 1.040 64.201 63.100 0.101 0.000 0.779 300 P CB 0.088 31.837 31.700 0.081 0.000 0.780 301 S N -0.348 115.360 115.700 0.014 0.000 2.507 301 S HA 0.051 4.522 4.470 0.001 0.000 0.235 301 S C 1.441 176.049 174.600 0.013 0.000 0.988 301 S CA 0.658 58.856 58.200 -0.002 0.000 0.944 301 S CB -0.484 62.694 63.200 -0.037 0.000 0.762 301 S HN 0.214 nan 8.310 nan 0.000 0.526 302 L N 0.192 121.438 121.223 0.037 0.000 2.965 302 L HA 0.327 4.667 4.340 0.001 0.000 0.254 302 L C 1.519 178.433 176.870 0.072 0.000 1.220 302 L CA 0.209 55.084 54.840 0.060 0.000 1.023 302 L CB -0.336 41.778 42.059 0.092 0.000 1.355 302 L HN 0.416 nan 8.230 nan 0.000 0.545 303 G N 1.116 109.954 108.800 0.063 0.000 2.205 303 G HA2 -0.295 3.665 3.960 0.001 0.000 0.261 303 G HA3 -0.295 3.665 3.960 0.001 0.000 0.261 303 G C 0.329 175.269 174.900 0.067 0.000 0.980 303 G CA -0.146 44.989 45.100 0.059 0.000 0.632 303 G HN 0.340 nan 8.290 nan 0.000 0.533 304 I N 2.660 123.286 120.570 0.094 0.000 2.269 304 I HA 0.362 4.533 4.170 0.001 0.000 0.293 304 I C 1.370 177.589 176.117 0.170 0.000 1.106 304 I CA 0.470 61.824 61.300 0.090 0.000 1.248 304 I CB 0.870 38.935 38.000 0.107 0.000 1.444 304 I HN 0.293 nan 8.210 nan 0.000 0.497 305 S N 2.210 117.976 115.700 0.110 0.000 3.325 305 S HA 0.025 4.495 4.470 0.001 0.000 0.254 305 S C 1.396 176.060 174.600 0.107 0.000 1.084 305 S CA -0.200 58.124 58.200 0.207 0.000 0.786 305 S CB -0.127 63.164 63.200 0.152 0.000 0.849 305 S HN 0.459 nan 8.310 nan 0.000 0.483 306 N N 2.312 121.039 118.700 0.045 0.000 2.133 306 N HA -0.105 4.636 4.740 0.001 0.000 0.193 306 N C 1.555 177.037 175.510 -0.048 0.000 1.012 306 N CA 1.442 54.520 53.050 0.047 0.000 0.871 306 N CB -0.894 37.638 38.487 0.075 0.000 1.011 306 N HN 0.363 nan 8.380 nan 0.000 0.435 307 V N -0.449 119.326 119.914 -0.231 0.000 2.913 307 V HA -0.109 4.012 4.120 0.001 0.000 0.260 307 V C 0.568 176.433 176.094 -0.382 0.000 1.098 307 V CA 1.261 63.344 62.300 -0.362 0.000 1.121 307 V CB -0.473 31.030 31.823 -0.534 0.000 0.714 307 V HN 0.183 nan 8.190 nan 0.000 0.487 308 F N -0.227 119.712 119.950 -0.019 0.000 2.727 308 F HA 0.300 4.828 4.527 0.000 0.000 0.302 308 F C 1.136 176.933 175.800 -0.006 0.000 1.097 308 F CA -0.095 57.886 58.000 -0.032 0.000 1.330 308 F CB -0.447 38.533 39.000 -0.033 0.000 1.084 308 F HN -0.002 nan 8.300 nan 0.000 0.578 309 T N -0.716 113.919 114.554 0.135 0.000 2.936 309 T HA 0.176 4.526 4.350 0.001 0.000 0.282 309 T C 1.197 175.956 174.700 0.098 0.000 1.003 309 T CA -0.155 62.016 62.100 0.119 0.000 1.005 309 T CB 1.535 70.481 68.868 0.131 0.000 1.097 309 T HN 0.115 nan 8.240 nan 0.000 0.532 310 S N -0.303 115.459 115.700 0.103 0.000 2.631 310 S HA -0.025 4.445 4.470 0.001 0.000 0.217 310 S C 1.119 175.789 174.600 0.117 0.000 0.958 310 S CA 0.398 58.654 58.200 0.093 0.000 0.920 310 S CB -0.502 62.747 63.200 0.082 0.000 0.776 310 S HN 0.784 nan 8.310 nan 0.000 0.517 311 H N 1.606 120.688 119.070 0.020 0.000 2.551 311 H HA 0.620 5.177 4.556 0.001 0.000 0.271 311 H C 0.769 176.098 175.328 0.002 0.000 0.984 311 H CA 0.060 56.115 56.048 0.012 0.000 1.164 311 H CB -0.378 29.391 29.762 0.011 0.000 1.437 311 H HN 0.512 nan 8.280 nan 0.000 0.550 312 A N 0.540 123.357 122.820 -0.004 0.000 2.540 312 A HA 0.090 4.410 4.320 0.001 0.000 0.239 312 A C -0.099 177.420 177.584 -0.108 0.000 1.061 312 A CA 0.457 52.457 52.037 -0.062 0.000 0.758 312 A CB -0.106 18.875 19.000 -0.033 0.000 0.991 312 A HN 0.568 nan 8.150 nan 0.000 0.502 313 D N 2.598 122.925 120.400 -0.122 0.000 2.479 313 D HA 0.406 5.046 4.640 0.001 0.000 0.247 313 D C -0.347 175.903 176.300 -0.084 0.000 1.119 313 D CA -0.084 53.847 54.000 -0.113 0.000 0.922 313 D CB 0.039 40.761 40.800 -0.131 0.000 1.014 313 D HN 0.375 nan 8.370 nan 0.000 0.510 314 L N 2.584 123.763 121.223 -0.073 0.000 3.154 314 L HA 0.116 4.456 4.340 0.001 0.000 0.266 314 L C 1.860 178.658 176.870 -0.119 0.000 1.300 314 L CA -0.199 54.585 54.840 -0.093 0.000 1.028 314 L CB 0.280 42.304 42.059 -0.058 0.000 1.412 314 L HN 0.235 nan 8.230 nan 0.000 0.564 315 S N -0.947 114.700 115.700 -0.089 0.000 2.419 315 S HA -0.153 4.317 4.470 0.001 0.000 0.235 315 S C 1.963 176.504 174.600 -0.098 0.000 1.019 315 S CA 1.200 59.355 58.200 -0.075 0.000 0.982 315 S CB -0.461 62.706 63.200 -0.055 0.000 0.789 315 S HN 0.525 nan 8.310 nan 0.000 0.490 316 G N 0.982 109.709 108.800 -0.121 0.000 2.598 316 G HA2 0.140 4.100 3.960 0.001 0.000 0.215 316 G HA3 0.140 4.100 3.960 0.001 0.000 0.215 316 G C 1.254 176.008 174.900 -0.242 0.000 1.131 316 G CA 0.575 45.602 45.100 -0.122 0.000 0.785 316 G HN 0.586 nan 8.290 nan 0.000 0.539 317 I N -0.712 119.619 120.570 -0.399 0.000 2.512 317 I HA 0.133 4.303 4.170 0.001 0.000 0.247 317 I C 0.968 176.881 176.117 -0.339 0.000 1.094 317 I CA 0.501 61.397 61.300 -0.674 0.000 1.427 317 I CB 0.310 37.788 38.000 -0.869 0.000 1.149 317 I HN 0.134 nan 8.210 nan 0.000 0.438 318 S N 0.421 115.992 115.700 -0.216 0.000 2.575 318 S HA 0.340 4.810 4.470 0.001 0.000 0.278 318 S C -0.697 173.901 174.600 -0.003 0.000 1.139 318 S CA -0.768 57.382 58.200 -0.083 0.000 0.954 318 S CB 1.197 64.353 63.200 -0.072 0.000 1.054 318 S HN 0.095 nan 8.310 nan 0.000 0.483 319 N N 2.003 120.741 118.700 0.063 0.000 2.364 319 N HA 0.180 4.921 4.740 0.001 0.000 0.264 319 N C -0.479 175.208 175.510 0.294 0.000 1.263 319 N CA -0.091 53.016 53.050 0.095 0.000 0.959 319 N CB 0.200 38.683 38.487 -0.006 0.000 1.204 319 N HN 0.999 nan 8.380 nan 0.000 0.550 320 H N -0.855 118.216 119.070 0.002 0.000 1.510 320 H HA -0.132 4.424 4.556 0.001 0.000 0.310 320 H C -0.735 174.611 175.328 0.030 0.000 0.723 320 H CA 0.290 56.342 56.048 0.007 0.000 1.075 320 H CB -1.262 28.498 29.762 -0.003 0.000 1.401 320 H HN 0.488 nan 8.280 nan 0.000 0.220 321 S N 2.138 117.920 115.700 0.136 0.000 2.797 321 S HA -0.045 4.426 4.470 0.001 0.000 0.306 321 S C -1.471 173.264 174.600 0.224 0.000 0.458 321 S CA -0.534 57.760 58.200 0.156 0.000 0.571 321 S CB -1.029 62.327 63.200 0.260 0.000 0.861 321 S HN 0.809 nan 8.310 nan 0.000 0.648 322 N N 3.667 122.476 118.700 0.182 0.000 2.406 322 N HA 0.606 5.347 4.740 0.001 0.000 0.251 322 N C 0.503 176.136 175.510 0.205 0.000 1.069 322 N CA -0.267 52.868 53.050 0.142 0.000 0.947 322 N CB 0.834 39.368 38.487 0.079 0.000 1.111 322 N HN 0.837 nan 8.380 nan 0.000 0.497 323 I N -0.750 119.889 120.570 0.114 0.000 2.918 323 I HA 0.558 4.728 4.170 0.001 0.000 0.316 323 I C -0.166 175.992 176.117 0.069 0.000 1.001 323 I CA -0.920 60.416 61.300 0.061 0.000 1.142 323 I CB 1.489 39.458 38.000 -0.053 0.000 1.356 323 I HN 0.482 nan 8.210 nan 0.000 0.524 324 Q N 1.513 121.357 119.800 0.072 0.000 2.590 324 Q HA 0.577 4.917 4.340 0.001 0.000 0.295 324 Q C -1.935 174.059 176.000 -0.011 0.000 0.973 324 Q CA -1.098 54.729 55.803 0.040 0.000 0.768 324 Q CB 2.173 30.936 28.738 0.042 0.000 1.479 324 Q HN 0.525 nan 8.270 nan 0.000 0.419 325 V N 2.589 122.442 119.914 -0.101 0.000 2.385 325 V HA 0.131 4.251 4.120 0.001 0.000 0.269 325 V C 1.090 177.205 176.094 0.035 0.000 1.043 325 V CA 0.530 62.715 62.300 -0.192 0.000 0.906 325 V CB 0.934 32.596 31.823 -0.270 0.000 0.995 325 V HN 0.987 nan 8.190 nan 0.000 0.467 326 S N 3.534 119.217 115.700 -0.027 0.000 2.395 326 S HA 0.050 4.521 4.470 0.001 0.000 0.225 326 S C 0.462 175.063 174.600 0.001 0.000 1.027 326 S CA 0.534 58.738 58.200 0.007 0.000 0.965 326 S CB -0.037 63.149 63.200 -0.023 0.000 0.812 326 S HN 0.934 nan 8.310 nan 0.000 0.482 327 E N -0.712 119.478 120.200 -0.016 0.000 2.396 327 E HA 0.486 4.836 4.350 0.001 0.000 0.280 327 E C -1.538 175.054 176.600 -0.014 0.000 1.065 327 E CA -0.909 55.467 56.400 -0.040 0.000 0.831 327 E CB 0.852 30.521 29.700 -0.050 0.000 1.272 327 E HN 0.210 nan 8.360 nan 0.000 0.443 328 M N 2.998 122.599 119.600 0.001 0.000 2.007 328 M HA 0.307 4.788 4.480 0.001 0.000 0.285 328 M C -1.866 174.478 176.300 0.073 0.000 0.893 328 M CA -0.645 54.688 55.300 0.056 0.000 0.925 328 M CB 1.382 34.064 32.600 0.137 0.000 1.568 328 M HN 0.465 nan 8.290 nan 0.000 0.414 329 V N 3.256 123.221 119.914 0.085 0.000 2.649 329 V HA 0.321 4.441 4.120 0.001 0.000 0.292 329 V C -0.608 175.607 176.094 0.202 0.000 1.055 329 V CA -0.271 62.099 62.300 0.116 0.000 1.023 329 V CB 1.239 33.106 31.823 0.073 0.000 0.992 329 V HN 0.793 nan 8.190 nan 0.000 0.480 330 H N 3.088 122.234 119.070 0.127 0.000 2.934 330 H HA 0.564 5.120 4.556 0.001 0.000 0.340 330 H C -0.800 174.635 175.328 0.179 0.000 1.008 330 H CA -0.544 55.612 56.048 0.180 0.000 1.317 330 H CB 1.315 31.218 29.762 0.236 0.000 1.670 330 H HN 0.643 nan 8.280 nan 0.000 0.516 331 K N 3.802 124.062 120.400 -0.233 0.000 2.378 331 K HA 0.838 5.158 4.320 0.001 0.000 0.252 331 K C -1.795 174.722 176.600 -0.137 0.000 0.931 331 K CA -0.841 55.386 56.287 -0.100 0.000 0.794 331 K CB 1.644 34.122 32.500 -0.036 0.000 1.181 331 K HN 0.631 nan 8.250 nan 0.000 0.425 332 A N 2.389 125.266 122.820 0.095 0.000 2.515 332 A HA 0.713 5.033 4.320 0.001 0.000 0.298 332 A C -1.312 176.508 177.584 0.394 0.000 1.059 332 A CA -0.677 51.533 52.037 0.288 0.000 0.698 332 A CB 1.434 20.710 19.000 0.461 0.000 1.289 332 A HN 0.515 nan 8.150 nan 0.000 0.404 333 V N -1.176 118.943 119.914 0.340 0.000 3.078 333 V HA 0.969 5.089 4.120 0.001 0.000 0.311 333 V C -0.835 175.201 176.094 -0.097 0.000 1.138 333 V CA -0.822 61.527 62.300 0.082 0.000 1.007 333 V CB 1.144 32.997 31.823 0.050 0.000 1.045 333 V HN 1.908 nan 8.190 nan 0.000 0.432 334 V N 1.092 120.793 119.914 -0.355 0.000 2.891 334 V HA 0.680 4.800 4.120 0.001 0.000 0.304 334 V C -1.272 174.675 176.094 -0.245 0.000 1.171 334 V CA -0.044 62.045 62.300 -0.351 0.000 0.943 334 V CB 2.254 33.657 31.823 -0.701 0.000 1.037 334 V HN 1.157 nan 8.190 nan 0.000 0.427 335 E N 4.191 124.258 120.200 -0.221 0.000 2.234 335 E HA 0.690 5.041 4.350 0.001 0.000 0.266 335 E C -1.634 174.765 176.600 -0.335 0.000 0.877 335 E CA -0.673 55.575 56.400 -0.254 0.000 0.758 335 E CB 2.686 32.289 29.700 -0.161 0.000 1.170 335 E HN 0.490 nan 8.360 nan 0.000 0.415 336 V N 3.763 123.365 119.914 -0.520 0.000 2.525 336 V HA 0.292 4.412 4.120 0.001 0.000 0.299 336 V C -0.766 175.191 176.094 -0.230 0.000 1.034 336 V CA -0.587 61.460 62.300 -0.423 0.000 0.863 336 V CB 1.562 32.876 31.823 -0.848 0.000 0.999 336 V HN 0.775 nan 8.190 nan 0.000 0.423 337 D N 2.951 123.340 120.400 -0.017 0.000 2.781 337 D HA 0.300 4.940 4.640 0.001 0.000 0.295 337 D C 0.793 177.249 176.300 0.260 0.000 1.143 337 D CA -0.618 53.411 54.000 0.048 0.000 1.076 337 D CB 0.686 41.496 40.800 0.016 0.000 1.444 337 D HN 0.335 nan 8.370 nan 0.000 0.567 338 E N -0.416 119.933 120.200 0.249 0.000 2.409 338 E HA -0.130 4.220 4.350 0.001 0.000 0.198 338 E C 1.184 178.110 176.600 0.543 0.000 1.024 338 E CA 0.856 57.535 56.400 0.464 0.000 0.861 338 E CB -0.203 29.725 29.700 0.381 0.000 0.788 338 E HN 0.295 nan 8.360 nan 0.000 0.521 339 S N -0.346 115.539 115.700 0.309 0.000 2.441 339 S HA 0.304 4.774 4.470 0.001 0.000 0.224 339 S C 0.785 175.416 174.600 0.051 0.000 1.043 339 S CA 0.723 59.037 58.200 0.190 0.000 0.948 339 S CB 0.265 63.486 63.200 0.036 0.000 0.810 339 S HN 0.536 nan 8.310 nan 0.000 0.504 340 G N -0.720 107.959 108.800 -0.202 0.000 2.393 340 G HA2 0.401 4.362 3.960 0.001 0.000 0.264 340 G HA3 0.401 4.362 3.960 0.001 0.000 0.264 340 G C -1.528 172.979 174.900 -0.655 0.000 1.221 340 G CA -0.148 44.471 45.100 -0.801 0.000 0.912 340 G HN 0.232 nan 8.290 nan 0.000 0.483 341 T N -0.077 114.112 114.554 -0.608 0.000 2.900 341 T HA 0.725 5.076 4.350 0.001 0.000 0.295 341 T C -0.596 173.803 174.700 -0.502 0.000 1.044 341 T CA -0.544 61.317 62.100 -0.399 0.000 0.995 341 T CB 2.153 70.933 68.868 -0.146 0.000 1.072 341 T HN 0.736 nan 8.240 nan 0.000 0.473 342 R N 1.131 121.425 120.500 -0.343 0.000 2.514 342 R HA 0.758 5.099 4.340 0.001 0.000 0.296 342 R C -1.779 174.405 176.300 -0.193 0.000 1.012 342 R CA -0.523 55.355 56.100 -0.371 0.000 0.897 342 R CB 1.037 31.190 30.300 -0.245 0.000 1.184 342 R HN 0.820 nan 8.270 nan 0.000 0.440 343 A N 2.677 125.403 122.820 -0.156 0.000 2.515 343 A HA 0.922 5.242 4.320 0.001 0.000 0.298 343 A C -1.571 176.051 177.584 0.063 0.000 1.059 343 A CA -0.294 51.783 52.037 0.066 0.000 0.698 343 A CB 2.038 21.210 19.000 0.287 0.000 1.289 343 A HN 0.943 nan 8.150 nan 0.000 0.404 344 A N 0.019 122.959 122.820 0.200 0.000 2.594 344 A HA 1.029 5.349 4.320 0.001 0.000 0.295 344 A C -0.559 177.167 177.584 0.237 0.000 1.071 344 A CA 0.070 52.253 52.037 0.243 0.000 0.685 344 A CB 1.228 20.434 19.000 0.343 0.000 1.285 344 A HN 2.709 nan 8.150 nan 0.000 0.405 345 A N -0.260 122.683 122.820 0.205 0.000 2.612 345 A HA 1.045 5.365 4.320 0.001 0.000 0.293 345 A C -0.651 176.999 177.584 0.110 0.000 1.075 345 A CA 0.021 52.119 52.037 0.102 0.000 0.680 345 A CB 1.070 20.131 19.000 0.103 0.000 1.279 345 A HN 2.697 nan 8.150 nan 0.000 0.411 346 A N 0.072 122.887 122.820 -0.008 0.000 2.549 346 A HA 0.847 5.167 4.320 0.001 0.000 0.297 346 A C -0.703 176.929 177.584 0.080 0.000 1.061 346 A CA -0.338 51.764 52.037 0.108 0.000 0.690 346 A CB 1.495 20.585 19.000 0.150 0.000 1.287 346 A HN 1.140 nan 8.150 nan 0.000 0.402 347 T N 1.315 115.989 114.554 0.201 0.000 2.815 347 T HA 0.619 4.970 4.350 0.001 0.000 0.289 347 T C 0.123 174.941 174.700 0.196 0.000 1.000 347 T CA -0.017 62.230 62.100 0.245 0.000 0.958 347 T CB 1.484 70.530 68.868 0.296 0.000 0.944 347 T HN 1.182 nan 8.240 nan 0.000 0.442 348 G N 1.981 110.879 108.800 0.163 0.000 2.368 348 G HA2 0.546 4.506 3.960 0.001 0.000 0.320 348 G HA3 0.546 4.506 3.960 0.001 0.000 0.320 348 G C -0.452 174.512 174.900 0.107 0.000 1.158 348 G CA -0.499 44.687 45.100 0.144 0.000 0.912 348 G HN 0.580 nan 8.290 nan 0.000 0.456 349 T N 3.256 117.871 114.554 0.102 0.000 2.772 349 T HA 0.414 4.764 4.350 0.001 0.000 0.288 349 T C 0.230 174.873 174.700 -0.094 0.000 0.994 349 T CA -0.123 61.959 62.100 -0.030 0.000 0.951 349 T CB 0.904 69.727 68.868 -0.075 0.000 0.933 349 T HN 0.364 nan 8.240 nan 0.000 0.447 350 I N 3.829 124.298 120.570 -0.169 0.000 2.321 350 I HA 0.425 4.595 4.170 0.001 0.000 0.291 350 I C -0.623 175.325 176.117 -0.282 0.000 0.998 350 I CA -0.728 60.494 61.300 -0.130 0.000 1.227 350 I CB 0.630 38.587 38.000 -0.072 0.000 1.368 350 I HN 0.456 nan 8.210 nan 0.000 0.466 351 F N 4.120 123.990 119.950 -0.134 0.000 2.422 351 F HA 0.610 5.137 4.527 0.001 0.000 0.333 351 F C 0.903 176.545 175.800 -0.264 0.000 1.095 351 F CA -0.382 57.515 58.000 -0.172 0.000 1.038 351 F CB 1.858 40.741 39.000 -0.195 0.000 1.156 351 F HN 0.508 nan 8.300 nan 0.000 0.483 352 T N -1.574 112.941 114.554 -0.066 0.000 2.591 352 T HA 0.634 4.984 4.350 0.001 0.000 0.274 352 T C -0.815 173.776 174.700 -0.182 0.000 0.945 352 T CA -0.800 61.194 62.100 -0.176 0.000 1.087 352 T CB 1.042 69.869 68.868 -0.067 0.000 1.416 352 T HN 0.308 nan 8.240 nan 0.000 0.514 353 F N 0.145 120.096 119.950 0.001 0.000 2.525 353 F HA 0.789 5.316 4.527 0.001 0.000 0.346 353 F C 1.730 177.534 175.800 0.007 0.000 1.072 353 F CA -0.863 57.139 58.000 0.002 0.000 1.033 353 F CB 1.463 40.460 39.000 -0.005 0.000 1.324 353 F HN 0.855 nan 8.300 nan 0.000 0.491 354 R N 0.568 121.222 120.500 0.256 0.000 2.285 354 R HA -0.115 4.226 4.340 0.001 0.000 0.462 354 R C -0.916 175.443 176.300 0.098 0.000 0.415 354 R CA 0.652 56.825 56.100 0.122 0.000 1.364 354 R CB -1.214 29.146 30.300 0.100 0.000 2.014 354 R HN 0.791 nan 8.270 nan 0.000 0.299 355 S N 0.000 115.776 115.700 0.127 0.000 2.498 355 S HA 0.000 4.470 4.470 0.001 0.000 0.327 355 S CA 0.000 58.255 58.200 0.092 0.000 1.107 355 S CB 0.000 63.240 63.200 0.066 0.000 0.593 355 S HN 0.000 nan 8.310 nan 0.000 0.517