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 1dml_1_E DATA FIRST_RESID 28 DATA SEQUENCE GAPCQVVLQG AELNGILQAF APLRTSLLDS LLVMGDRGIL IHNTIFGEQV DATA SEQUENCE FLPLEHSQFS RYRWRGPTAA FLSLVDQKRS LLSVFRANQY PDLRRVELAI DATA SEQUENCE TGQAPFRTLV QRIWTTTSDG EAVELASETL MKRELTSFVV LVPQGTPDVQ DATA SEQUENCE LRLTRPQLTK VLNATGADSA TPTTFELGVN GKFSVFTTST CVTFAAREEG DATA SEQUENCE VSSSTSTXXX XXXXXXXXXX XXXXNAKTVY GENTHRTFSV VVDDCSMRAV DATA SEQUENCE LRRLQVGGGT LKFFLTTPVP SLCVTATGPN AVSAVFLLKP QK 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 28 G C 0.000 174.870 174.900 -0.049 0.000 0.946 28 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 29 A N 1.771 124.557 122.820 -0.056 0.000 2.524 29 A HA 0.551 4.871 4.320 0.000 0.000 0.250 29 A C -0.700 176.814 177.584 -0.116 0.000 1.078 29 A CA 0.180 52.167 52.037 -0.083 0.000 0.761 29 A CB 0.195 19.145 19.000 -0.085 0.000 1.012 29 A HN 0.220 nan 8.150 nan 0.000 0.500 30 P HA -0.091 nan 4.420 nan 0.000 0.216 30 P C -0.015 177.137 177.300 -0.246 0.000 1.150 30 P CA 1.066 64.057 63.100 -0.181 0.000 0.843 30 P CB 0.087 31.661 31.700 -0.209 0.000 0.787 31 C N 0.054 119.167 119.300 -0.312 0.000 2.281 31 C HA 0.565 5.025 4.460 0.000 0.000 0.325 31 C C -0.068 174.789 174.990 -0.222 0.000 1.282 31 C CA -0.319 58.485 59.018 -0.356 0.000 1.640 31 C CB 0.003 27.356 27.740 -0.646 0.000 2.288 31 C HN 0.204 nan 8.230 nan 0.000 0.507 32 Q N 2.463 122.139 119.800 -0.207 0.000 2.263 32 Q HA 0.613 4.953 4.340 0.000 0.000 0.262 32 Q C -1.794 174.066 176.000 -0.234 0.000 0.984 32 Q CA -0.178 55.523 55.803 -0.171 0.000 0.813 32 Q CB 1.926 30.601 28.738 -0.106 0.000 1.299 32 Q HN 0.631 nan 8.270 nan 0.000 0.428 33 V N 3.594 123.371 119.914 -0.227 0.000 2.555 33 V HA 0.643 4.763 4.120 0.000 0.000 0.302 33 V C -0.490 175.593 176.094 -0.019 0.000 1.038 33 V CA -0.613 61.546 62.300 -0.236 0.000 0.887 33 V CB 1.888 33.477 31.823 -0.389 0.000 0.991 33 V HN 0.574 nan 8.190 nan 0.000 0.434 34 V N 5.658 125.623 119.914 0.085 0.000 2.789 34 V HA 0.569 4.689 4.120 0.000 0.000 0.311 34 V C -0.669 175.546 176.094 0.202 0.000 1.073 34 V CA -0.566 61.800 62.300 0.110 0.000 0.921 34 V CB 2.148 33.992 31.823 0.034 0.000 1.009 34 V HN 0.660 nan 8.190 nan 0.000 0.426 35 L N 4.414 125.737 121.223 0.167 0.000 2.406 35 L HA 0.595 4.935 4.340 0.000 0.000 0.270 35 L C -0.441 176.476 176.870 0.078 0.000 0.982 35 L CA -0.173 54.763 54.840 0.160 0.000 0.843 35 L CB 1.814 44.010 42.059 0.228 0.000 1.225 35 L HN 0.678 nan 8.230 nan 0.000 0.412 36 Q N 1.182 121.008 119.800 0.043 0.000 2.496 36 Q HA 0.480 4.820 4.340 0.000 0.000 0.286 36 Q C 0.169 176.177 176.000 0.012 0.000 1.103 36 Q CA -1.063 54.745 55.803 0.008 0.000 0.813 36 Q CB 2.217 30.941 28.738 -0.024 0.000 1.444 36 Q HN 0.708 nan 8.270 nan 0.000 0.443 37 G N 0.085 108.888 108.800 0.006 0.000 2.109 37 G HA2 0.189 4.149 3.960 0.000 0.000 0.249 37 G HA3 0.189 4.149 3.960 0.000 0.000 0.249 37 G C 0.536 175.437 174.900 0.001 0.000 1.126 37 G CA 0.830 45.934 45.100 0.007 0.000 0.923 37 G HN 0.881 nan 8.290 nan 0.000 0.439 38 A N 1.622 124.441 122.820 -0.001 0.000 3.260 38 A HA -0.130 4.190 4.320 0.000 0.000 0.198 38 A C 1.771 179.342 177.584 -0.022 0.000 1.294 38 A CA 0.938 52.969 52.037 -0.010 0.000 1.163 38 A CB -1.249 17.747 19.000 -0.007 0.000 0.968 38 A HN 0.728 nan 8.150 nan 0.000 0.472 39 E N 0.979 121.165 120.200 -0.023 0.000 2.299 39 E HA 0.077 4.427 4.350 0.000 0.000 0.193 39 E C 1.804 178.359 176.600 -0.074 0.000 0.998 39 E CA 1.286 57.652 56.400 -0.058 0.000 0.851 39 E CB -0.188 29.485 29.700 -0.044 0.000 0.795 39 E HN 0.882 nan 8.360 nan 0.000 0.492 40 L N 2.257 123.467 121.223 -0.021 0.000 2.072 40 L HA -0.008 4.332 4.340 0.000 0.000 0.205 40 L C 1.980 178.847 176.870 -0.005 0.000 1.079 40 L CA 1.684 56.526 54.840 0.004 0.000 0.752 40 L CB -0.787 41.306 42.059 0.057 0.000 0.906 40 L HN 0.021 nan 8.230 nan 0.000 0.436 41 N N -0.053 118.647 118.700 0.001 0.000 2.166 41 N HA -0.165 4.575 4.740 0.000 0.000 0.186 41 N C 1.791 177.292 175.510 -0.015 0.000 1.019 41 N CA 1.437 54.491 53.050 0.007 0.000 0.856 41 N CB -0.212 38.279 38.487 0.007 0.000 0.993 41 N HN 0.537 nan 8.380 nan 0.000 0.426 42 G N 1.927 110.701 108.800 -0.044 0.000 2.459 42 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 42 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 42 G C 1.659 176.509 174.900 -0.084 0.000 1.183 42 G CA 0.437 45.498 45.100 -0.065 0.000 0.776 42 G HN 0.242 nan 8.290 nan 0.000 0.552 43 I N 0.456 120.940 120.570 -0.144 0.000 2.163 43 I HA -0.102 4.068 4.170 0.000 0.000 0.243 43 I C 2.786 178.854 176.117 -0.081 0.000 1.085 43 I CA 0.828 62.003 61.300 -0.209 0.000 1.347 43 I CB -1.018 36.691 38.000 -0.485 0.000 1.044 43 I HN 0.057 nan 8.210 nan 0.000 0.408 44 L N 0.551 121.748 121.223 -0.043 0.000 1.989 44 L HA -0.234 4.106 4.340 0.000 0.000 0.211 44 L C 2.670 179.593 176.870 0.088 0.000 1.071 44 L CA 1.773 56.655 54.840 0.069 0.000 0.749 44 L CB -1.275 40.837 42.059 0.088 0.000 0.890 44 L HN 0.340 nan 8.230 nan 0.000 0.431 45 Q N -1.377 118.448 119.800 0.042 0.000 2.152 45 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 45 Q C 2.209 178.227 176.000 0.031 0.000 0.985 45 Q CA 1.818 57.640 55.803 0.031 0.000 0.863 45 Q CB -0.283 28.458 28.738 0.005 0.000 0.904 45 Q HN 0.604 nan 8.270 nan 0.000 0.422 46 A N 0.022 122.856 122.820 0.023 0.000 1.897 46 A HA -0.123 4.197 4.320 0.000 0.000 0.215 46 A C 1.670 179.239 177.584 -0.024 0.000 1.181 46 A CA 0.979 53.004 52.037 -0.019 0.000 0.620 46 A CB -0.581 18.384 19.000 -0.057 0.000 0.821 46 A HN 0.308 nan 8.150 nan 0.000 0.443 47 F N 0.155 120.064 119.950 -0.068 0.000 2.558 47 F HA 0.094 4.621 4.527 0.000 0.000 0.298 47 F C 2.577 178.391 175.800 0.023 0.000 1.119 47 F CA 0.309 58.300 58.000 -0.015 0.000 1.451 47 F CB -0.303 38.707 39.000 0.018 0.000 1.091 47 F HN 0.269 nan 8.300 nan 0.000 0.563 48 A N 1.630 124.554 122.820 0.174 0.000 1.859 48 A HA -0.224 4.096 4.320 0.000 0.000 0.218 48 A C 0.070 177.698 177.584 0.074 0.000 1.209 48 A CA 2.185 54.292 52.037 0.117 0.000 0.639 48 A CB -2.232 16.816 19.000 0.080 0.000 0.835 48 A HN 0.249 nan 8.150 nan 0.000 0.450 49 P HA -0.061 nan 4.420 nan 0.000 0.226 49 P C 1.323 178.627 177.300 0.006 0.000 1.153 49 P CA 0.810 63.921 63.100 0.018 0.000 0.777 49 P CB -0.157 31.545 31.700 0.003 0.000 0.794 50 L N -1.340 119.875 121.223 -0.012 0.000 2.376 50 L HA -0.066 4.274 4.340 0.000 0.000 0.219 50 L C 1.905 178.786 176.870 0.019 0.000 1.133 50 L CA 0.591 55.408 54.840 -0.038 0.000 0.816 50 L CB -0.595 41.373 42.059 -0.151 0.000 0.933 50 L HN -0.070 nan 8.230 nan 0.000 0.449 51 R N -0.442 120.095 120.500 0.063 0.000 3.830 51 R HA -0.323 4.017 4.340 0.000 0.000 0.431 51 R C 1.386 177.737 176.300 0.086 0.000 0.243 51 R CA 2.409 58.553 56.100 0.073 0.000 1.371 51 R CB -1.773 28.552 30.300 0.042 0.000 0.946 51 R HN 0.409 nan 8.270 nan 0.000 0.585 52 T N -1.884 112.699 114.554 0.049 0.000 3.092 52 T HA 0.153 4.503 4.350 0.000 0.000 0.258 52 T C 1.349 176.059 174.700 0.016 0.000 1.031 52 T CA 0.476 62.603 62.100 0.044 0.000 0.925 52 T CB 0.326 69.209 68.868 0.023 0.000 1.036 52 T HN 0.530 nan 8.240 nan 0.000 0.544 53 S N 1.856 117.554 115.700 -0.004 0.000 2.419 53 S HA 0.037 4.507 4.470 0.000 0.000 0.235 53 S C 1.588 176.161 174.600 -0.046 0.000 1.019 53 S CA 0.683 58.853 58.200 -0.049 0.000 0.982 53 S CB -0.650 62.509 63.200 -0.068 0.000 0.789 53 S HN 0.588 nan 8.310 nan 0.000 0.490 54 L N 0.082 121.309 121.223 0.007 0.000 2.766 54 L HA 0.375 4.715 4.340 0.000 0.000 0.242 54 L C 1.686 178.599 176.870 0.072 0.000 1.136 54 L CA -0.056 54.801 54.840 0.028 0.000 0.933 54 L CB -0.237 41.856 42.059 0.056 0.000 1.241 54 L HN 0.217 nan 8.230 nan 0.000 0.522 55 L N -0.043 121.226 121.223 0.076 0.000 2.197 55 L HA -0.189 4.151 4.340 0.000 0.000 0.215 55 L C 0.825 177.717 176.870 0.037 0.000 1.095 55 L CA 1.219 56.101 54.840 0.071 0.000 0.764 55 L CB -0.282 41.806 42.059 0.050 0.000 0.897 55 L HN 0.285 nan 8.230 nan 0.000 0.436 56 D N 0.217 120.621 120.400 0.007 0.000 2.441 56 D HA 0.343 4.983 4.640 0.000 0.000 0.231 56 D C -0.563 175.717 176.300 -0.034 0.000 1.073 56 D CA 0.133 54.125 54.000 -0.013 0.000 0.850 56 D CB 1.046 41.828 40.800 -0.031 0.000 1.062 56 D HN 0.144 nan 8.370 nan 0.000 0.524 57 S N 2.353 118.041 115.700 -0.020 0.000 2.703 57 S HA 0.492 4.962 4.470 0.000 0.000 0.273 57 S C -1.537 173.053 174.600 -0.017 0.000 1.178 57 S CA -1.000 57.171 58.200 -0.048 0.000 0.838 57 S CB 1.186 64.371 63.200 -0.024 0.000 1.178 57 S HN 0.232 nan 8.310 nan 0.000 0.494 58 L N 1.375 122.582 121.223 -0.027 0.000 2.298 58 L HA 0.609 4.949 4.340 0.000 0.000 0.284 58 L C -1.267 175.645 176.870 0.070 0.000 1.013 58 L CA -0.802 54.046 54.840 0.014 0.000 0.824 58 L CB 0.719 42.779 42.059 0.002 0.000 1.221 58 L HN 0.730 nan 8.230 nan 0.000 0.418 59 L N 6.701 127.986 121.223 0.103 0.000 2.282 59 L HA 0.370 4.710 4.340 0.000 0.000 0.287 59 L C -0.511 176.427 176.870 0.114 0.000 1.075 59 L CA -0.673 54.258 54.840 0.152 0.000 0.839 59 L CB 1.051 43.233 42.059 0.204 0.000 1.219 59 L HN 0.330 nan 8.230 nan 0.000 0.434 60 V N 5.681 125.631 119.914 0.060 0.000 2.334 60 V HA 0.331 4.451 4.120 0.000 0.000 0.267 60 V C 0.447 176.530 176.094 -0.018 0.000 1.040 60 V CA -0.250 62.027 62.300 -0.039 0.000 0.866 60 V CB 1.014 32.843 31.823 0.010 0.000 1.019 60 V HN 0.745 nan 8.190 nan 0.000 0.468 61 M N 3.719 123.288 119.600 -0.052 0.000 2.724 61 M HA 1.047 5.528 4.480 0.000 0.000 0.310 61 M C 0.163 176.047 176.300 -0.693 0.000 1.217 61 M CA -0.422 54.750 55.300 -0.215 0.000 0.894 61 M CB 2.527 35.091 32.600 -0.059 0.000 1.719 61 M HN 0.554 nan 8.290 nan 0.000 0.479 62 G N 0.219 108.341 108.800 -1.130 0.000 2.393 62 G HA2 0.291 4.251 3.960 0.000 0.000 0.264 62 G HA3 0.291 4.251 3.960 0.000 0.000 0.264 62 G C -1.991 172.184 174.900 -1.207 0.000 1.221 62 G CA -0.285 43.672 45.100 -1.906 0.000 0.912 62 G HN 0.926 nan 8.290 nan 0.000 0.483 63 D N -0.837 119.141 120.400 -0.704 0.000 2.384 63 D HA 0.483 5.123 4.640 0.000 0.000 0.244 63 D C 1.111 177.255 176.300 -0.260 0.000 1.251 63 D CA 0.262 54.131 54.000 -0.218 0.000 0.961 63 D CB 1.207 41.978 40.800 -0.048 0.000 1.116 63 D HN 0.877 nan 8.370 nan 0.000 0.484 64 R N -1.114 119.217 120.500 -0.281 0.000 3.471 64 R HA -0.130 4.210 4.340 0.000 0.000 0.317 64 R C 0.407 176.627 176.300 -0.132 0.000 0.656 64 R CA 2.957 58.979 56.100 -0.130 0.000 1.624 64 R CB -1.703 28.544 30.300 -0.088 0.000 1.657 64 R HN 1.590 nan 8.270 nan 0.000 0.468 65 G N -2.094 106.522 108.800 -0.307 0.000 2.340 65 G HA2 0.217 4.177 3.960 0.000 0.000 0.282 65 G HA3 0.217 4.177 3.960 0.000 0.000 0.282 65 G C -1.153 173.708 174.900 -0.066 0.000 1.312 65 G CA -0.470 44.455 45.100 -0.291 0.000 0.942 65 G HN 0.344 nan 8.290 nan 0.000 0.495 66 I N 0.705 121.334 120.570 0.098 0.000 2.321 66 I HA 0.471 4.641 4.170 0.000 0.000 0.291 66 I C -0.262 175.939 176.117 0.140 0.000 0.998 66 I CA -0.672 60.712 61.300 0.140 0.000 1.227 66 I CB 1.582 39.738 38.000 0.259 0.000 1.368 66 I HN 0.432 nan 8.210 nan 0.000 0.466 67 L N 8.878 130.163 121.223 0.103 0.000 2.277 67 L HA 0.520 4.860 4.340 0.000 0.000 0.284 67 L C -0.523 176.449 176.870 0.169 0.000 1.028 67 L CA 0.009 54.925 54.840 0.126 0.000 0.835 67 L CB 0.473 42.591 42.059 0.098 0.000 1.215 67 L HN 0.397 nan 8.230 nan 0.000 0.425 68 I N 5.400 126.077 120.570 0.180 0.000 2.352 68 I HA 0.234 4.404 4.170 0.000 0.000 0.290 68 I C -0.046 176.168 176.117 0.162 0.000 1.036 68 I CA -0.170 61.229 61.300 0.166 0.000 1.336 68 I CB 0.432 38.527 38.000 0.158 0.000 1.407 68 I HN 0.648 nan 8.210 nan 0.000 0.497 69 H N 7.365 126.423 119.070 -0.019 0.000 2.495 69 H HA 0.502 5.058 4.556 0.000 0.000 0.348 69 H C -1.367 173.830 175.328 -0.218 0.000 1.113 69 H CA -0.644 55.279 56.048 -0.208 0.000 1.195 69 H CB 1.920 31.591 29.762 -0.152 0.000 1.521 69 H HN 0.748 nan 8.280 nan 0.000 0.509 70 N N 1.762 120.176 118.700 -0.476 0.000 3.316 70 N HA 0.272 5.012 4.740 0.000 0.000 0.300 70 N C -1.704 173.514 175.510 -0.487 0.000 1.567 70 N CA -0.527 52.238 53.050 -0.476 0.000 0.821 70 N CB 2.763 41.106 38.487 -0.240 0.000 1.748 70 N HN 0.416 nan 8.380 nan 0.000 0.603 71 T N 0.917 115.286 114.554 -0.309 0.000 3.143 71 T HA 0.468 4.818 4.350 0.000 0.000 0.312 71 T C -1.461 173.135 174.700 -0.174 0.000 0.986 71 T CA -0.310 61.664 62.100 -0.211 0.000 1.024 71 T CB 0.344 69.107 68.868 -0.175 0.000 1.030 71 T HN 0.253 nan 8.240 nan 0.000 0.448 72 I N 4.183 124.662 120.570 -0.153 0.000 2.418 72 I HA 0.403 4.574 4.170 0.000 0.000 0.287 72 I C -0.006 176.071 176.117 -0.066 0.000 1.008 72 I CA -0.842 60.313 61.300 -0.241 0.000 1.104 72 I CB 1.104 38.931 38.000 -0.289 0.000 1.264 72 I HN 0.883 nan 8.210 nan 0.000 0.438 73 F N 4.977 124.933 119.950 0.010 0.000 3.093 73 F HA -0.302 4.225 4.527 0.000 0.000 0.287 73 F C 1.589 177.409 175.800 0.032 0.000 0.882 73 F CA 0.508 58.525 58.000 0.029 0.000 1.063 73 F CB -1.387 37.645 39.000 0.052 0.000 1.097 73 F HN 0.893 nan 8.300 nan 0.000 0.604 74 G N -1.132 107.756 108.800 0.147 0.000 2.212 74 G HA2 -0.298 3.662 3.960 0.000 0.000 0.266 74 G HA3 -0.298 3.662 3.960 0.000 0.000 0.266 74 G C 0.061 175.003 174.900 0.070 0.000 0.978 74 G CA 0.490 45.644 45.100 0.090 0.000 0.632 74 G HN 0.404 nan 8.290 nan 0.000 0.537 75 E N 0.939 121.187 120.200 0.080 0.000 2.277 75 E HA 0.412 4.762 4.350 0.000 0.000 0.274 75 E C 0.285 176.832 176.600 -0.089 0.000 1.022 75 E CA -0.607 55.802 56.400 0.015 0.000 0.853 75 E CB 0.633 30.372 29.700 0.065 0.000 1.086 75 E HN 0.321 nan 8.360 nan 0.000 0.397 76 Q N 1.047 120.769 119.800 -0.129 0.000 2.271 76 Q HA 0.208 4.548 4.340 0.000 0.000 0.273 76 Q C -0.359 175.492 176.000 -0.249 0.000 1.051 76 Q CA -0.005 55.713 55.803 -0.143 0.000 0.901 76 Q CB 0.658 29.398 28.738 0.003 0.000 1.174 76 Q HN 0.184 nan 8.270 nan 0.000 0.385 77 V N 4.673 124.368 119.914 -0.366 0.000 2.540 77 V HA 0.565 4.685 4.120 0.000 0.000 0.302 77 V C -0.678 175.104 176.094 -0.520 0.000 1.035 77 V CA -0.637 61.482 62.300 -0.302 0.000 0.873 77 V CB 1.188 32.892 31.823 -0.198 0.000 0.992 77 V HN 0.549 nan 8.190 nan 0.000 0.428 78 F N 4.053 123.989 119.950 -0.022 0.000 2.578 78 F HA 0.644 5.171 4.527 0.000 0.000 0.311 78 F C -0.348 175.424 175.800 -0.046 0.000 1.094 78 F CA -0.655 57.333 58.000 -0.020 0.000 0.923 78 F CB 2.071 41.022 39.000 -0.082 0.000 1.230 78 F HN 0.238 nan 8.300 nan 0.000 0.450 79 L N 5.729 127.036 121.223 0.141 0.000 2.427 79 L HA 0.498 4.838 4.340 0.000 0.000 0.264 79 L C -2.772 174.141 176.870 0.071 0.000 0.989 79 L CA -1.845 53.017 54.840 0.036 0.000 0.865 79 L CB 2.135 44.153 42.059 -0.068 0.000 1.209 79 L HN 0.281 nan 8.230 nan 0.000 0.430 80 P HA 0.232 nan 4.420 nan 0.000 0.292 80 P C -0.990 176.333 177.300 0.038 0.000 1.326 80 P CA -0.330 62.798 63.100 0.047 0.000 0.787 80 P CB 1.243 32.947 31.700 0.007 0.000 0.903 81 L N 3.693 124.977 121.223 0.101 0.000 2.314 81 L HA 0.268 4.608 4.340 0.000 0.000 0.275 81 L C 0.993 177.968 176.870 0.175 0.000 1.068 81 L CA -0.600 54.314 54.840 0.123 0.000 0.894 81 L CB 0.377 42.601 42.059 0.275 0.000 1.275 81 L HN 0.225 nan 8.230 nan 0.000 0.432 82 E N 2.865 123.086 120.200 0.034 0.000 2.452 82 E HA -0.093 4.257 4.350 0.000 0.000 0.261 82 E C 1.218 177.832 176.600 0.024 0.000 0.987 82 E CA 0.072 56.459 56.400 -0.021 0.000 0.926 82 E CB 0.723 30.351 29.700 -0.120 0.000 0.934 82 E HN 0.513 nan 8.360 nan 0.000 0.452 83 H N 2.040 121.030 119.070 -0.134 0.000 2.426 83 H HA -0.158 4.398 4.556 0.000 0.000 0.298 83 H C 1.377 176.782 175.328 0.128 0.000 1.107 83 H CA 1.740 57.640 56.048 -0.246 0.000 1.298 83 H CB -0.270 29.032 29.762 -0.767 0.000 1.377 83 H HN 0.386 nan 8.280 nan 0.000 0.519 84 S N 0.537 115.855 115.700 -0.637 0.000 2.493 84 S HA -0.169 4.301 4.470 0.000 0.000 0.243 84 S C 1.780 176.308 174.600 -0.121 0.000 0.991 84 S CA 1.163 59.149 58.200 -0.356 0.000 0.957 84 S CB -0.331 62.629 63.200 -0.400 0.000 0.756 84 S HN 0.590 nan 8.310 nan 0.000 0.521 85 Q N -0.304 119.432 119.800 -0.107 0.000 2.425 85 Q HA 0.277 4.617 4.340 0.000 0.000 0.204 85 Q C -0.672 175.143 176.000 -0.308 0.000 0.933 85 Q CA 0.146 55.809 55.803 -0.234 0.000 0.939 85 Q CB 0.130 28.649 28.738 -0.365 0.000 1.044 85 Q HN 0.594 nan 8.270 nan 0.000 0.513 86 F N -1.128 118.846 119.950 0.040 0.000 2.440 86 F HA 0.193 4.720 4.527 0.000 0.000 0.328 86 F C 1.521 177.375 175.800 0.090 0.000 1.070 86 F CA -0.648 57.416 58.000 0.107 0.000 1.011 86 F CB 1.265 40.415 39.000 0.250 0.000 1.226 86 F HN -0.215 nan 8.300 nan 0.000 0.491 87 S N 0.116 115.966 115.700 0.251 0.000 2.368 87 S HA -0.118 4.352 4.470 0.000 0.000 0.225 87 S C 0.685 175.385 174.600 0.167 0.000 1.030 87 S CA 1.116 59.404 58.200 0.148 0.000 0.999 87 S CB -0.122 63.136 63.200 0.096 0.000 0.844 87 S HN 0.548 nan 8.310 nan 0.000 0.459 88 R N -0.938 119.691 120.500 0.214 0.000 2.626 88 R HA 0.463 4.803 4.340 0.000 0.000 0.274 88 R C -2.296 174.146 176.300 0.238 0.000 1.031 88 R CA -0.621 55.589 56.100 0.184 0.000 0.898 88 R CB 1.322 31.676 30.300 0.090 0.000 1.222 88 R HN 0.229 nan 8.270 nan 0.000 0.455 89 Y N 3.672 124.033 120.300 0.101 0.000 2.301 89 Y HA 0.376 4.926 4.550 0.000 0.000 0.325 89 Y C -1.430 174.505 175.900 0.059 0.000 1.103 89 Y CA -0.659 57.471 58.100 0.050 0.000 1.182 89 Y CB 1.132 39.637 38.460 0.075 0.000 1.139 89 Y HN 0.494 nan 8.280 nan 0.000 0.443 90 R N 6.311 126.776 120.500 -0.059 0.000 2.494 90 R HA 0.316 4.656 4.340 0.000 0.000 0.305 90 R C -1.853 174.461 176.300 0.024 0.000 0.959 90 R CA -0.430 55.691 56.100 0.034 0.000 0.864 90 R CB 1.270 31.560 30.300 -0.017 0.000 1.159 90 R HN 0.776 nan 8.270 nan 0.000 0.446 91 W N 5.461 126.741 121.300 -0.034 0.000 2.950 91 W HA 0.526 5.186 4.660 0.000 0.000 0.340 91 W C -1.379 175.140 176.519 0.001 0.000 1.139 91 W CA -0.692 56.640 57.345 -0.022 0.000 1.188 91 W CB 2.019 31.533 29.460 0.090 0.000 1.426 91 W HN 0.628 nan 8.180 nan 0.000 0.531 92 R N 1.894 121.988 120.500 -0.677 0.000 2.629 92 R HA 0.574 4.914 4.340 0.000 0.000 0.266 92 R C -0.153 175.861 176.300 -0.477 0.000 1.051 92 R CA -0.291 55.612 56.100 -0.328 0.000 0.895 92 R CB 1.625 31.785 30.300 -0.234 0.000 1.246 92 R HN 0.828 nan 8.270 nan 0.000 0.459 93 G N 1.924 110.668 108.800 -0.095 0.000 2.746 93 G HA2 -0.151 3.809 3.960 0.000 0.000 0.685 93 G HA3 -0.151 3.809 3.960 0.000 0.000 0.685 93 G C -2.710 172.344 174.900 0.256 0.000 1.350 93 G CA -1.267 43.834 45.100 0.001 0.000 0.837 93 G HN 0.400 nan 8.290 nan 0.000 0.564 94 P HA 0.338 nan 4.420 nan 0.000 0.271 94 P C 0.914 178.468 177.300 0.423 0.000 1.233 94 P CA 0.646 63.896 63.100 0.249 0.000 0.795 94 P CB 0.208 31.997 31.700 0.147 0.000 0.936 95 T N -1.308 113.422 114.554 0.293 0.000 2.919 95 T HA 0.512 4.863 4.350 0.000 0.000 0.302 95 T C -0.211 174.636 174.700 0.246 0.000 1.031 95 T CA -0.514 61.717 62.100 0.218 0.000 1.127 95 T CB 0.018 68.943 68.868 0.095 0.000 0.952 95 T HN 0.443 nan 8.240 nan 0.000 0.540 96 A N 2.282 125.208 122.820 0.176 0.000 2.365 96 A HA 0.854 5.174 4.320 0.000 0.000 0.318 96 A C -0.040 177.245 177.584 -0.500 0.000 1.091 96 A CA -0.723 51.257 52.037 -0.095 0.000 0.763 96 A CB 1.337 20.396 19.000 0.097 0.000 1.248 96 A HN 1.481 nan 8.150 nan 0.000 0.442 97 A N 1.232 123.475 122.820 -0.961 0.000 2.337 97 A HA 0.893 5.213 4.320 0.000 0.000 0.329 97 A C -1.183 175.849 177.584 -0.920 0.000 1.146 97 A CA -0.363 51.077 52.037 -0.995 0.000 0.800 97 A CB 0.439 18.378 19.000 -1.768 0.000 1.220 97 A HN 0.801 nan 8.150 nan 0.000 0.472 98 F N 1.040 120.880 119.950 -0.183 0.000 2.581 98 F HA 0.466 4.993 4.527 0.000 0.000 0.311 98 F C -0.120 175.643 175.800 -0.061 0.000 1.113 98 F CA -0.580 57.369 58.000 -0.085 0.000 0.935 98 F CB 1.701 40.682 39.000 -0.030 0.000 1.232 98 F HN 0.398 nan 8.300 nan 0.000 0.445 99 L N 2.071 123.375 121.223 0.135 0.000 2.417 99 L HA 0.208 4.548 4.340 0.000 0.000 0.268 99 L C 1.408 178.332 176.870 0.091 0.000 1.158 99 L CA -0.091 54.794 54.840 0.075 0.000 0.819 99 L CB 1.449 43.534 42.059 0.044 0.000 1.112 99 L HN 0.932 nan 8.230 nan 0.000 0.458 100 S N 2.546 118.284 115.700 0.062 0.000 2.406 100 S HA 0.034 4.504 4.470 0.000 0.000 0.228 100 S C 0.716 175.336 174.600 0.033 0.000 1.020 100 S CA 0.121 58.354 58.200 0.055 0.000 0.965 100 S CB -0.214 63.023 63.200 0.061 0.000 0.798 100 S HN 0.419 nan 8.310 nan 0.000 0.488 101 L N 2.349 123.587 121.223 0.026 0.000 2.380 101 L HA 0.404 4.744 4.340 0.000 0.000 0.273 101 L C -0.899 175.982 176.870 0.017 0.000 1.138 101 L CA -0.502 54.348 54.840 0.016 0.000 0.832 101 L CB 1.186 43.251 42.059 0.010 0.000 1.124 101 L HN 0.097 nan 8.230 nan 0.000 0.454 102 V N 3.033 122.952 119.914 0.008 0.000 2.439 102 V HA 0.188 4.309 4.120 0.000 0.000 0.277 102 V C -0.293 175.802 176.094 0.001 0.000 1.008 102 V CA -0.479 61.825 62.300 0.007 0.000 0.846 102 V CB 1.132 32.953 31.823 -0.002 0.000 1.031 102 V HN 0.922 nan 8.190 nan 0.000 0.441 103 D N 4.042 124.444 120.400 0.004 0.000 3.293 103 D HA -0.169 4.471 4.640 0.000 0.000 0.252 103 D C 0.872 177.171 176.300 -0.001 0.000 1.073 103 D CA 1.363 55.364 54.000 0.001 0.000 0.957 103 D CB -0.104 40.694 40.800 -0.003 0.000 0.987 103 D HN 0.956 nan 8.370 nan 0.000 0.422 104 Q N 1.112 120.912 119.800 0.000 0.000 2.561 104 Q HA -0.367 3.973 4.340 0.000 0.000 0.449 104 Q C -0.129 175.870 176.000 -0.003 0.000 0.575 104 Q CA 2.667 58.469 55.803 -0.001 0.000 1.008 104 Q CB -0.687 28.049 28.738 -0.002 0.000 1.835 104 Q HN 0.616 nan 8.270 nan 0.000 1.046 105 K N 1.639 122.035 120.400 -0.005 0.000 3.277 105 K HA 0.194 4.514 4.320 0.000 0.000 0.280 105 K C -0.646 175.948 176.600 -0.010 0.000 1.182 105 K CA 0.245 56.528 56.287 -0.008 0.000 1.219 105 K CB 0.057 32.550 32.500 -0.011 0.000 1.373 105 K HN 0.152 nan 8.250 nan 0.000 0.392 106 R N 0.159 120.655 120.500 -0.007 0.000 2.518 106 R HA 0.183 4.523 4.340 0.000 0.000 0.287 106 R C -1.185 175.112 176.300 -0.006 0.000 1.135 106 R CA -0.414 55.681 56.100 -0.008 0.000 0.967 106 R CB 1.926 32.220 30.300 -0.011 0.000 1.212 106 R HN 0.036 nan 8.270 nan 0.000 0.422 107 S N 2.313 118.010 115.700 -0.005 0.000 2.566 107 S HA 0.407 4.877 4.470 0.000 0.000 0.298 107 S C 0.875 175.460 174.600 -0.025 0.000 1.083 107 S CA -0.798 57.401 58.200 -0.002 0.000 0.978 107 S CB 1.253 64.464 63.200 0.019 0.000 1.073 107 S HN 0.678 nan 8.310 nan 0.000 0.491 108 L N 3.061 124.269 121.223 -0.024 0.000 2.456 108 L HA 0.094 4.434 4.340 0.000 0.000 0.224 108 L C 1.203 178.016 176.870 -0.095 0.000 1.148 108 L CA 0.811 55.612 54.840 -0.065 0.000 0.825 108 L CB -0.220 41.813 42.059 -0.043 0.000 0.937 108 L HN 0.663 nan 8.230 nan 0.000 0.450 109 L N -2.397 118.813 121.223 -0.021 0.000 2.664 109 L HA 0.087 4.427 4.340 0.000 0.000 0.233 109 L C 2.280 179.128 176.870 -0.036 0.000 1.113 109 L CA -0.081 54.767 54.840 0.014 0.000 0.896 109 L CB 0.201 42.404 42.059 0.239 0.000 1.163 109 L HN 0.054 nan 8.230 nan 0.000 0.497 110 S N 0.389 116.070 115.700 -0.033 0.000 2.387 110 S HA -0.176 4.294 4.470 0.000 0.000 0.230 110 S C 2.072 176.667 174.600 -0.008 0.000 1.035 110 S CA 1.427 59.628 58.200 0.002 0.000 1.014 110 S CB -0.277 62.927 63.200 0.006 0.000 0.836 110 S HN 0.237 nan 8.310 nan 0.000 0.466 111 V N 0.841 120.671 119.914 -0.141 0.000 2.453 111 V HA -0.218 3.902 4.120 0.000 0.000 0.252 111 V C 1.653 177.627 176.094 -0.201 0.000 1.068 111 V CA 1.715 63.902 62.300 -0.188 0.000 1.070 111 V CB -1.066 30.366 31.823 -0.652 0.000 0.664 111 V HN 0.537 nan 8.190 nan 0.000 0.461 112 F N -0.706 119.194 119.950 -0.083 0.000 2.789 112 F HA 0.243 4.770 4.527 0.000 0.000 0.300 112 F C 1.499 177.304 175.800 0.009 0.000 1.132 112 F CA -0.666 57.237 58.000 -0.162 0.000 1.404 112 F CB 0.027 38.618 39.000 -0.681 0.000 1.114 112 F HN 0.015 nan 8.300 nan 0.000 0.584 113 R N 1.682 122.293 120.500 0.185 0.000 2.697 113 R HA 0.056 4.396 4.340 0.000 0.000 0.265 113 R C 1.322 177.706 176.300 0.140 0.000 1.009 113 R CA 0.568 56.764 56.100 0.160 0.000 1.099 113 R CB 0.308 30.660 30.300 0.086 0.000 0.965 113 R HN 0.205 nan 8.270 nan 0.000 0.428 114 A N 3.668 126.561 122.820 0.122 0.000 1.883 114 A HA -0.352 3.968 4.320 0.000 0.000 0.232 114 A C 1.110 178.741 177.584 0.079 0.000 1.671 114 A CA 2.708 54.801 52.037 0.095 0.000 0.748 114 A CB -0.774 18.266 19.000 0.066 0.000 0.850 114 A HN 0.902 nan 8.150 nan 0.000 0.488 115 N N -2.308 116.421 118.700 0.048 0.000 2.232 115 N HA 0.206 4.946 4.740 0.000 0.000 0.240 115 N C 0.945 176.445 175.510 -0.017 0.000 1.307 115 N CA -0.000 53.069 53.050 0.032 0.000 0.859 115 N CB 0.522 39.021 38.487 0.020 0.000 1.260 115 N HN 0.522 nan 8.380 nan 0.000 0.501 116 Q N -0.479 119.288 119.800 -0.055 0.000 2.248 116 Q HA -0.114 4.226 4.340 0.000 0.000 0.208 116 Q C -0.469 175.256 176.000 -0.459 0.000 0.984 116 Q CA 1.313 56.959 55.803 -0.261 0.000 0.875 116 Q CB 0.083 28.640 28.738 -0.303 0.000 0.910 116 Q HN 0.453 nan 8.270 nan 0.000 0.433 117 Y N -0.655 119.643 120.300 -0.003 0.000 2.628 117 Y HA 0.216 4.766 4.550 0.000 0.000 0.354 117 Y C -1.925 173.984 175.900 0.014 0.000 1.061 117 Y CA -2.143 55.955 58.100 -0.003 0.000 1.251 117 Y CB 1.285 39.735 38.460 -0.016 0.000 1.098 117 Y HN 0.028 nan 8.280 nan 0.000 0.626 118 P HA 0.045 nan 4.420 nan 0.000 0.285 118 P C -0.367 176.986 177.300 0.089 0.000 1.521 118 P CA 0.869 64.021 63.100 0.087 0.000 0.792 118 P CB 0.352 32.081 31.700 0.049 0.000 1.613 119 D N -1.594 118.876 120.400 0.117 0.000 2.530 119 D HA 0.037 4.677 4.640 0.000 0.000 0.290 119 D C 0.368 176.722 176.300 0.091 0.000 1.398 119 D CA -0.364 53.691 54.000 0.093 0.000 0.848 119 D CB 0.058 40.910 40.800 0.087 0.000 1.279 119 D HN 0.071 nan 8.370 nan 0.000 0.483 120 L N 2.511 123.796 121.223 0.103 0.000 2.706 120 L HA -0.113 4.227 4.340 0.000 0.000 0.282 120 L C 1.329 178.238 176.870 0.066 0.000 1.219 120 L CA 0.948 55.823 54.840 0.057 0.000 0.935 120 L CB 0.336 42.432 42.059 0.060 0.000 1.204 120 L HN -0.111 nan 8.230 nan 0.000 0.491 121 R N 3.512 124.058 120.500 0.077 0.000 2.164 121 R HA 0.289 4.629 4.340 0.000 0.000 0.198 121 R C 0.335 176.673 176.300 0.063 0.000 1.028 121 R CA 0.307 56.451 56.100 0.074 0.000 1.083 121 R CB 0.214 30.570 30.300 0.093 0.000 1.026 121 R HN 0.659 nan 8.270 nan 0.000 0.514 122 R N 0.126 120.699 120.500 0.122 0.000 2.643 122 R HA 0.429 4.770 4.340 0.000 0.000 0.269 122 R C -1.846 174.592 176.300 0.230 0.000 1.037 122 R CA -0.404 55.756 56.100 0.100 0.000 0.894 122 R CB 2.227 32.458 30.300 -0.114 0.000 1.238 122 R HN -0.151 nan 8.270 nan 0.000 0.459 123 V N 2.816 122.841 119.914 0.186 0.000 2.668 123 V HA 0.421 4.541 4.120 0.000 0.000 0.304 123 V C -0.830 175.382 176.094 0.197 0.000 1.071 123 V CA -0.773 61.634 62.300 0.179 0.000 0.894 123 V CB 1.941 33.822 31.823 0.096 0.000 1.008 123 V HN 0.783 nan 8.190 nan 0.000 0.425 124 E N 4.308 124.646 120.200 0.230 0.000 2.277 124 E HA 0.758 5.108 4.350 0.000 0.000 0.266 124 E C -1.516 175.126 176.600 0.071 0.000 0.901 124 E CA -0.893 55.605 56.400 0.164 0.000 0.782 124 E CB 3.058 32.901 29.700 0.239 0.000 1.228 124 E HN 0.457 nan 8.360 nan 0.000 0.424 125 L N 1.262 122.492 121.223 0.012 0.000 2.409 125 L HA 0.735 5.076 4.340 0.000 0.000 0.272 125 L C -0.920 175.902 176.870 -0.080 0.000 0.980 125 L CA -0.906 53.901 54.840 -0.055 0.000 0.826 125 L CB 1.908 43.921 42.059 -0.078 0.000 1.268 125 L HN 0.555 nan 8.230 nan 0.000 0.407 126 A N 4.091 126.858 122.820 -0.089 0.000 2.375 126 A HA 0.826 5.146 4.320 0.000 0.000 0.295 126 A C -1.135 176.391 177.584 -0.098 0.000 1.066 126 A CA -0.357 51.626 52.037 -0.089 0.000 0.722 126 A CB 1.110 20.077 19.000 -0.054 0.000 1.206 126 A HN 0.504 nan 8.150 nan 0.000 0.435 127 I N 2.690 123.191 120.570 -0.115 0.000 2.355 127 I HA 0.513 4.683 4.170 0.000 0.000 0.288 127 I C 0.629 176.683 176.117 -0.105 0.000 0.999 127 I CA 0.148 61.401 61.300 -0.080 0.000 1.163 127 I CB 1.853 39.817 38.000 -0.060 0.000 1.316 127 I HN 0.687 nan 8.210 nan 0.000 0.454 128 T N 1.925 116.452 114.554 -0.045 0.000 2.930 128 T HA 0.987 5.337 4.350 0.000 0.000 0.290 128 T C 0.100 174.796 174.700 -0.008 0.000 1.052 128 T CA -0.349 61.724 62.100 -0.045 0.000 1.017 128 T CB 1.893 70.742 68.868 -0.032 0.000 1.137 128 T HN 1.240 nan 8.240 nan 0.000 0.511 129 G N 0.609 109.402 108.800 -0.011 0.000 2.466 129 G HA2 0.158 4.118 3.960 0.000 0.000 0.316 129 G HA3 0.158 4.118 3.960 0.000 0.000 0.316 129 G C -1.661 173.253 174.900 0.023 0.000 1.270 129 G CA -0.912 44.202 45.100 0.024 0.000 0.982 129 G HN 0.875 nan 8.290 nan 0.000 0.506 130 Q N -0.283 119.560 119.800 0.072 0.000 2.342 130 Q HA 0.654 4.994 4.340 0.000 0.000 0.267 130 Q C 0.413 176.482 176.000 0.115 0.000 1.038 130 Q CA -0.184 55.665 55.803 0.077 0.000 0.832 130 Q CB 2.151 30.943 28.738 0.090 0.000 1.323 130 Q HN 1.428 nan 8.270 nan 0.000 0.448 131 A N 3.467 126.321 122.820 0.057 0.000 2.445 131 A HA 0.288 4.608 4.320 0.000 0.000 0.242 131 A C -1.698 175.895 177.584 0.015 0.000 1.075 131 A CA -0.709 51.331 52.037 0.006 0.000 0.777 131 A CB -0.137 18.865 19.000 0.004 0.000 1.013 131 A HN 0.486 nan 8.150 nan 0.000 0.493 132 P HA 0.283 nan 4.420 nan 0.000 0.241 132 P C -0.832 176.003 177.300 -0.774 0.000 1.783 132 P CA 0.291 63.095 63.100 -0.494 0.000 1.052 132 P CB -0.305 31.054 31.700 -0.567 0.000 1.594 133 F N -0.406 119.551 119.950 0.013 0.000 2.818 133 F HA 0.396 4.923 4.527 0.000 0.000 0.369 133 F C 1.083 176.899 175.800 0.026 0.000 1.327 133 F CA -0.702 57.308 58.000 0.017 0.000 1.211 133 F CB 0.499 39.507 39.000 0.013 0.000 1.036 133 F HN -0.280 nan 8.300 nan 0.000 0.510 134 R N 0.174 120.743 120.500 0.115 0.000 2.546 134 R HA 0.667 5.007 4.340 0.000 0.000 0.266 134 R C 0.386 176.794 176.300 0.180 0.000 1.086 134 R CA -0.329 55.844 56.100 0.122 0.000 1.160 134 R CB 1.187 31.541 30.300 0.090 0.000 1.138 134 R HN 0.215 nan 8.270 nan 0.000 0.567 135 T N -0.268 114.395 114.554 0.182 0.000 2.916 135 T HA 0.444 4.794 4.350 0.000 0.000 0.305 135 T C -1.511 173.263 174.700 0.124 0.000 1.119 135 T CA -0.900 61.323 62.100 0.205 0.000 1.008 135 T CB 1.371 70.309 68.868 0.117 0.000 1.129 135 T HN 0.247 nan 8.240 nan 0.000 0.480 136 L N 3.747 124.984 121.223 0.024 0.000 2.322 136 L HA 0.851 5.191 4.340 0.000 0.000 0.279 136 L C -1.213 175.572 176.870 -0.141 0.000 1.036 136 L CA -0.534 54.179 54.840 -0.212 0.000 0.807 136 L CB 1.605 43.232 42.059 -0.720 0.000 1.226 136 L HN 0.628 nan 8.230 nan 0.000 0.433 137 V N 4.998 124.835 119.914 -0.127 0.000 2.483 137 V HA 0.417 4.537 4.120 0.000 0.000 0.297 137 V C -0.500 175.532 176.094 -0.102 0.000 1.027 137 V CA -0.553 61.689 62.300 -0.097 0.000 0.855 137 V CB 1.421 33.205 31.823 -0.066 0.000 0.995 137 V HN 0.842 nan 8.190 nan 0.000 0.424 138 Q N 5.387 125.119 119.800 -0.115 0.000 2.368 138 Q HA 0.488 4.828 4.340 0.000 0.000 0.256 138 Q C -0.611 175.305 176.000 -0.141 0.000 0.980 138 Q CA -0.611 55.121 55.803 -0.117 0.000 0.887 138 Q CB 0.912 29.563 28.738 -0.145 0.000 1.221 138 Q HN 0.647 nan 8.270 nan 0.000 0.458 139 R N 4.304 124.732 120.500 -0.119 0.000 2.460 139 R HA 0.530 4.870 4.340 0.000 0.000 0.303 139 R C -0.587 175.557 176.300 -0.259 0.000 0.968 139 R CA -0.612 55.325 56.100 -0.272 0.000 0.889 139 R CB 1.287 31.378 30.300 -0.348 0.000 1.123 139 R HN 0.614 nan 8.270 nan 0.000 0.455 140 I N 2.150 122.466 120.570 -0.424 0.000 2.406 140 I HA 0.358 4.528 4.170 0.000 0.000 0.290 140 I C -0.315 175.586 176.117 -0.360 0.000 0.999 140 I CA -0.632 60.477 61.300 -0.318 0.000 1.124 140 I CB 1.679 39.399 38.000 -0.468 0.000 1.289 140 I HN 0.321 nan 8.210 nan 0.000 0.441 141 W N 4.490 125.697 121.300 -0.155 0.000 2.606 141 W HA 0.503 5.163 4.660 0.000 0.000 0.332 141 W C 0.176 176.639 176.519 -0.093 0.000 1.052 141 W CA -0.341 56.945 57.345 -0.099 0.000 1.223 141 W CB 2.348 31.770 29.460 -0.063 0.000 1.383 141 W HN 0.374 nan 8.180 nan 0.000 0.524 142 T N 0.852 115.489 114.554 0.137 0.000 2.831 142 T HA 0.496 4.846 4.350 0.000 0.000 0.287 142 T C -0.623 174.139 174.700 0.102 0.000 1.070 142 T CA -0.141 62.014 62.100 0.091 0.000 1.010 142 T CB 1.704 70.607 68.868 0.058 0.000 1.264 142 T HN 0.148 nan 8.240 nan 0.000 0.532 143 T N 1.970 116.570 114.554 0.077 0.000 2.875 143 T HA 0.666 5.016 4.350 0.000 0.000 0.284 143 T C 0.108 174.840 174.700 0.053 0.000 0.995 143 T CA -0.480 61.659 62.100 0.064 0.000 1.060 143 T CB 1.189 70.089 68.868 0.052 0.000 0.967 143 T HN 0.891 nan 8.240 nan 0.000 0.476 144 T N -1.946 112.635 114.554 0.046 0.000 2.591 144 T HA 0.480 4.831 4.350 0.000 0.000 0.274 144 T C 0.191 174.909 174.700 0.029 0.000 0.945 144 T CA -0.630 61.492 62.100 0.036 0.000 1.087 144 T CB 0.187 69.075 68.868 0.034 0.000 1.416 144 T HN 0.543 nan 8.240 nan 0.000 0.514 145 S N 1.583 117.298 115.700 0.024 0.000 3.555 145 S HA 0.110 4.580 4.470 0.000 0.000 0.420 145 S C -0.675 173.937 174.600 0.020 0.000 0.955 145 S CA 0.445 58.656 58.200 0.019 0.000 1.808 145 S CB -2.011 61.199 63.200 0.016 0.000 1.057 145 S HN 0.873 nan 8.310 nan 0.000 0.617 146 D N 1.455 121.866 120.400 0.019 0.000 2.942 146 D HA -0.072 4.568 4.640 0.000 0.000 0.251 146 D C 0.878 177.190 176.300 0.020 0.000 1.054 146 D CA 1.319 55.329 54.000 0.017 0.000 0.826 146 D CB -1.699 39.109 40.800 0.015 0.000 1.044 146 D HN 1.480 nan 8.370 nan 0.000 0.429 147 G N 0.794 109.607 108.800 0.022 0.000 2.416 147 G HA2 -0.359 3.601 3.960 0.000 0.000 0.301 147 G HA3 -0.359 3.601 3.960 0.000 0.000 0.301 147 G C 0.192 175.108 174.900 0.026 0.000 0.985 147 G CA 1.006 46.120 45.100 0.024 0.000 0.934 147 G HN 0.633 nan 8.290 nan 0.000 0.513 148 E N -0.047 120.173 120.200 0.033 0.000 2.227 148 E HA 0.594 4.944 4.350 0.000 0.000 0.282 148 E C 0.427 177.063 176.600 0.060 0.000 1.015 148 E CA -0.230 56.194 56.400 0.040 0.000 0.823 148 E CB 0.769 30.492 29.700 0.038 0.000 1.081 148 E HN 0.483 nan 8.360 nan 0.000 0.396 149 A N 4.848 127.712 122.820 0.073 0.000 2.478 149 A HA 0.337 4.657 4.320 0.000 0.000 0.327 149 A C -0.212 177.506 177.584 0.225 0.000 1.431 149 A CA -0.638 51.475 52.037 0.126 0.000 1.014 149 A CB -0.139 18.902 19.000 0.068 0.000 1.143 149 A HN 0.414 nan 8.150 nan 0.000 0.532 150 V N 0.341 120.373 119.914 0.198 0.000 2.612 150 V HA 0.548 4.668 4.120 0.000 0.000 0.301 150 V C 0.064 176.211 176.094 0.087 0.000 1.046 150 V CA -0.852 61.547 62.300 0.166 0.000 0.946 150 V CB 1.553 33.412 31.823 0.060 0.000 1.003 150 V HN 0.776 nan 8.190 nan 0.000 0.459 151 E N 2.995 123.119 120.200 -0.126 0.000 2.229 151 E HA 0.342 4.692 4.350 0.000 0.000 0.283 151 E C -0.649 175.703 176.600 -0.415 0.000 1.030 151 E CA -0.544 55.431 56.400 -0.709 0.000 0.836 151 E CB 1.191 30.388 29.700 -0.839 0.000 1.068 151 E HN 0.814 nan 8.360 nan 0.000 0.401 152 L N 5.035 126.007 121.223 -0.419 0.000 2.423 152 L HA 0.154 4.494 4.340 0.000 0.000 0.249 152 L C 1.503 178.217 176.870 -0.259 0.000 1.276 152 L CA -0.358 54.334 54.840 -0.247 0.000 1.199 152 L CB -0.034 41.918 42.059 -0.178 0.000 1.407 152 L HN 0.702 nan 8.230 nan 0.000 0.410 153 A N 1.124 123.797 122.820 -0.246 0.000 1.971 153 A HA -0.288 4.032 4.320 0.000 0.000 0.222 153 A C 2.479 179.975 177.584 -0.146 0.000 1.182 153 A CA 2.439 54.353 52.037 -0.205 0.000 0.649 153 A CB -0.408 18.502 19.000 -0.151 0.000 0.818 153 A HN 0.718 nan 8.150 nan 0.000 0.458 154 S N -0.796 114.838 115.700 -0.111 0.000 2.423 154 S HA -0.105 4.365 4.470 0.000 0.000 0.231 154 S C 1.439 175.996 174.600 -0.071 0.000 1.014 154 S CA 1.210 59.365 58.200 -0.075 0.000 0.965 154 S CB -0.239 62.930 63.200 -0.051 0.000 0.785 154 S HN 0.550 nan 8.310 nan 0.000 0.495 155 E N 1.643 121.788 120.200 -0.090 0.000 2.358 155 E HA 0.084 4.434 4.350 0.000 0.000 0.195 155 E C 0.359 176.891 176.600 -0.112 0.000 1.010 155 E CA 0.260 56.616 56.400 -0.073 0.000 0.856 155 E CB -0.810 28.842 29.700 -0.081 0.000 0.795 155 E HN 0.486 nan 8.360 nan 0.000 0.504 156 T N 2.454 116.920 114.554 -0.146 0.000 2.903 156 T HA 0.001 4.351 4.350 0.000 0.000 0.299 156 T C 0.097 174.736 174.700 -0.102 0.000 1.041 156 T CA 0.438 62.450 62.100 -0.146 0.000 1.138 156 T CB 0.337 69.119 68.868 -0.144 0.000 1.040 156 T HN -0.102 nan 8.240 nan 0.000 0.524 157 L N 3.671 124.833 121.223 -0.102 0.000 2.381 157 L HA 0.594 4.934 4.340 0.000 0.000 0.268 157 L C 0.013 176.839 176.870 -0.073 0.000 0.997 157 L CA -0.469 54.324 54.840 -0.078 0.000 0.818 157 L CB 1.723 43.733 42.059 -0.081 0.000 1.310 157 L HN 0.680 nan 8.230 nan 0.000 0.416 158 M N 2.486 122.057 119.600 -0.048 0.000 2.535 158 M HA 0.532 5.012 4.480 0.000 0.000 0.314 158 M C -0.900 175.395 176.300 -0.008 0.000 1.153 158 M CA -0.900 54.380 55.300 -0.033 0.000 0.924 158 M CB 2.817 35.408 32.600 -0.016 0.000 1.710 158 M HN 0.339 nan 8.290 nan 0.000 0.451 159 K N 1.970 122.379 120.400 0.016 0.000 2.565 159 K HA 0.398 4.718 4.320 0.000 0.000 0.251 159 K C -1.484 175.230 176.600 0.190 0.000 0.956 159 K CA -0.543 55.794 56.287 0.083 0.000 0.809 159 K CB 1.546 34.091 32.500 0.075 0.000 1.267 159 K HN 0.470 nan 8.250 nan 0.000 0.438 160 R N 1.896 122.501 120.500 0.175 0.000 2.539 160 R HA 0.147 4.487 4.340 0.000 0.000 0.275 160 R C 0.036 176.449 176.300 0.189 0.000 1.077 160 R CA -0.470 55.741 56.100 0.184 0.000 1.097 160 R CB 0.679 31.053 30.300 0.123 0.000 1.018 160 R HN 0.812 nan 8.270 nan 0.000 0.483 161 E N 1.443 121.699 120.200 0.094 0.000 2.442 161 E HA -0.100 4.250 4.350 0.000 0.000 0.260 161 E C 0.549 177.035 176.600 -0.190 0.000 1.148 161 E CA -0.089 56.162 56.400 -0.249 0.000 0.976 161 E CB 0.550 30.105 29.700 -0.240 0.000 0.967 161 E HN 0.459 nan 8.360 nan 0.000 0.454 162 L N 2.581 123.639 121.223 -0.275 0.000 2.552 162 L HA -0.082 4.258 4.340 0.000 0.000 0.227 162 L C 1.345 178.169 176.870 -0.078 0.000 1.146 162 L CA 0.748 55.512 54.840 -0.127 0.000 0.858 162 L CB -0.343 41.650 42.059 -0.109 0.000 0.969 162 L HN 0.914 nan 8.230 nan 0.000 0.451 163 T N -1.781 112.680 114.554 -0.156 0.000 12.892 163 T HA -0.313 4.037 4.350 0.000 0.000 0.418 163 T C 0.527 175.173 174.700 -0.089 0.000 1.450 163 T CA 1.688 63.657 62.100 -0.219 0.000 2.382 163 T CB -0.692 68.075 68.868 -0.169 0.000 2.816 163 T HN 0.412 nan 8.240 nan 0.000 0.702 164 S N 0.937 116.641 115.700 0.006 0.000 2.548 164 S HA 0.724 5.194 4.470 0.000 0.000 0.276 164 S C -1.563 173.128 174.600 0.151 0.000 1.129 164 S CA -0.374 57.847 58.200 0.034 0.000 0.931 164 S CB 1.194 64.384 63.200 -0.018 0.000 1.068 164 S HN 0.871 nan 8.310 nan 0.000 0.480 165 F N 1.974 121.888 119.950 -0.061 0.000 2.719 165 F HA 0.820 5.347 4.527 0.000 0.000 0.309 165 F C -1.912 173.873 175.800 -0.026 0.000 1.138 165 F CA -0.957 57.018 58.000 -0.041 0.000 0.943 165 F CB 1.064 40.034 39.000 -0.050 0.000 1.304 165 F HN 0.480 nan 8.300 nan 0.000 0.445 166 V N 3.051 122.905 119.914 -0.101 0.000 2.711 166 V HA 0.782 4.902 4.120 0.000 0.000 0.304 166 V C -1.984 174.164 176.094 0.091 0.000 1.097 166 V CA -0.518 61.677 62.300 -0.174 0.000 0.906 166 V CB 2.011 33.752 31.823 -0.137 0.000 1.015 166 V HN 0.982 nan 8.190 nan 0.000 0.427 167 V N 7.205 127.192 119.914 0.122 0.000 2.531 167 V HA 0.528 4.649 4.120 0.000 0.000 0.301 167 V C -0.200 175.943 176.094 0.081 0.000 1.034 167 V CA -0.717 61.697 62.300 0.190 0.000 0.865 167 V CB 1.745 33.749 31.823 0.302 0.000 0.995 167 V HN 0.766 nan 8.190 nan 0.000 0.424 168 L N 4.636 125.896 121.223 0.062 0.000 2.313 168 L HA 0.578 4.918 4.340 0.000 0.000 0.282 168 L C -0.199 176.659 176.870 -0.020 0.000 1.092 168 L CA -0.214 54.628 54.840 0.004 0.000 0.831 168 L CB 1.488 43.553 42.059 0.009 0.000 1.159 168 L HN 0.531 nan 8.230 nan 0.000 0.442 169 V N 6.137 125.983 119.914 -0.114 0.000 2.604 169 V HA 0.593 4.713 4.120 0.000 0.000 0.305 169 V C -1.933 173.933 176.094 -0.380 0.000 1.043 169 V CA -1.639 60.481 62.300 -0.301 0.000 0.888 169 V CB 2.377 34.037 31.823 -0.271 0.000 0.995 169 V HN 0.654 nan 8.190 nan 0.000 0.429 170 P HA 0.301 nan 4.420 nan 0.000 0.269 170 P C -1.387 175.663 177.300 -0.418 0.000 1.209 170 P CA -0.007 62.783 63.100 -0.517 0.000 0.776 170 P CB 0.704 32.024 31.700 -0.634 0.000 0.876 171 Q N -0.054 119.525 119.800 -0.368 0.000 2.630 171 Q HA 0.636 4.976 4.340 0.000 0.000 0.295 171 Q C -0.660 175.224 176.000 -0.194 0.000 0.944 171 Q CA -0.901 54.759 55.803 -0.238 0.000 0.766 171 Q CB 1.352 29.986 28.738 -0.172 0.000 1.471 171 Q HN 0.777 nan 8.270 nan 0.000 0.416 172 G N 0.108 108.865 108.800 -0.072 0.000 2.612 172 G HA2 -0.015 3.945 3.960 0.000 0.000 0.686 172 G HA3 -0.015 3.945 3.960 0.000 0.000 0.686 172 G C -1.041 173.956 174.900 0.161 0.000 1.274 172 G CA -0.442 44.673 45.100 0.025 0.000 0.849 172 G HN 0.684 nan 8.290 nan 0.000 0.595 173 T N 3.683 118.335 114.554 0.163 0.000 2.767 173 T HA 0.646 4.996 4.350 0.000 0.000 0.284 173 T C -1.801 172.953 174.700 0.091 0.000 0.973 173 T CA -0.492 61.688 62.100 0.133 0.000 0.996 173 T CB 1.769 70.665 68.868 0.047 0.000 0.927 173 T HN 0.656 nan 8.240 nan 0.000 0.456 174 P HA 0.166 nan 4.420 nan 0.000 0.268 174 P C 0.134 177.233 177.300 -0.335 0.000 1.204 174 P CA -0.206 62.473 63.100 -0.701 0.000 0.768 174 P CB 1.044 32.227 31.700 -0.861 0.000 0.842 175 D N 0.961 121.170 120.400 -0.318 0.000 2.117 175 D HA -0.015 4.625 4.640 0.000 0.000 0.198 175 D C 0.689 176.891 176.300 -0.163 0.000 0.982 175 D CA 1.396 55.289 54.000 -0.179 0.000 0.828 175 D CB 0.279 40.980 40.800 -0.166 0.000 0.967 175 D HN 0.169 nan 8.370 nan 0.000 0.464 176 V N 0.144 119.946 119.914 -0.186 0.000 3.007 176 V HA 0.331 4.451 4.120 0.000 0.000 0.311 176 V C -0.796 175.270 176.094 -0.046 0.000 1.120 176 V CA -0.842 61.407 62.300 -0.085 0.000 0.980 176 V CB 2.774 34.592 31.823 -0.009 0.000 1.033 176 V HN -0.107 nan 8.190 nan 0.000 0.429 177 Q N 2.906 122.691 119.800 -0.024 0.000 2.331 177 Q HA 0.709 5.049 4.340 0.000 0.000 0.272 177 Q C -1.806 174.177 176.000 -0.027 0.000 1.062 177 Q CA -0.617 55.170 55.803 -0.026 0.000 0.806 177 Q CB 3.133 31.837 28.738 -0.056 0.000 1.312 177 Q HN 0.579 nan 8.270 nan 0.000 0.431 178 L N 2.243 123.443 121.223 -0.038 0.000 2.406 178 L HA 0.520 4.860 4.340 0.000 0.000 0.270 178 L C -0.555 176.279 176.870 -0.061 0.000 0.982 178 L CA -0.482 54.295 54.840 -0.105 0.000 0.843 178 L CB 1.930 43.798 42.059 -0.317 0.000 1.225 178 L HN 0.392 nan 8.230 nan 0.000 0.412 179 R N 3.220 123.712 120.500 -0.013 0.000 2.234 179 R HA 0.590 4.930 4.340 0.000 0.000 0.324 179 R C -1.263 175.039 176.300 0.004 0.000 1.054 179 R CA -0.479 55.626 56.100 0.007 0.000 0.912 179 R CB 0.635 30.956 30.300 0.035 0.000 1.030 179 R HN 0.401 nan 8.270 nan 0.000 0.455 180 L N 3.166 124.376 121.223 -0.022 0.000 2.330 180 L HA 0.429 4.769 4.340 0.000 0.000 0.271 180 L C 0.513 177.379 176.870 -0.006 0.000 1.013 180 L CA -0.363 54.447 54.840 -0.051 0.000 0.816 180 L CB 1.913 43.913 42.059 -0.099 0.000 1.287 180 L HN 0.791 nan 8.230 nan 0.000 0.435 181 T N -1.929 112.629 114.554 0.007 0.000 2.847 181 T HA 0.305 4.655 4.350 0.000 0.000 0.279 181 T C 1.248 175.969 174.700 0.034 0.000 0.984 181 T CA -0.431 61.686 62.100 0.030 0.000 0.988 181 T CB 0.846 69.745 68.868 0.052 0.000 1.040 181 T HN 0.631 nan 8.240 nan 0.000 0.528 182 R N 1.179 121.701 120.500 0.037 0.000 2.115 182 R HA -0.107 4.233 4.340 0.000 0.000 0.239 182 R C -0.607 175.728 176.300 0.059 0.000 1.133 182 R CA 2.111 58.236 56.100 0.043 0.000 0.935 182 R CB -1.606 28.716 30.300 0.038 0.000 0.853 182 R HN 0.628 nan 8.270 nan 0.000 0.433 183 P HA -0.162 nan 4.420 nan 0.000 0.216 183 P C 0.765 178.140 177.300 0.124 0.000 1.150 183 P CA 1.568 64.721 63.100 0.088 0.000 0.837 183 P CB -0.160 31.593 31.700 0.088 0.000 0.786 184 Q N -0.611 119.262 119.800 0.122 0.000 2.124 184 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 184 Q C 2.432 178.488 176.000 0.094 0.000 0.977 184 Q CA 0.852 56.737 55.803 0.137 0.000 0.850 184 Q CB -0.516 28.193 28.738 -0.049 0.000 0.901 184 Q HN 0.265 nan 8.270 nan 0.000 0.429 185 L N 0.854 122.114 121.223 0.063 0.000 2.072 185 L HA -0.129 4.211 4.340 0.000 0.000 0.205 185 L C 2.338 179.273 176.870 0.108 0.000 1.079 185 L CA 1.749 56.638 54.840 0.081 0.000 0.752 185 L CB -0.538 41.560 42.059 0.064 0.000 0.906 185 L HN 0.407 nan 8.230 nan 0.000 0.436 186 T N -2.875 111.738 114.554 0.098 0.000 2.821 186 T HA -0.266 4.084 4.350 0.000 0.000 0.267 186 T C 1.846 176.608 174.700 0.103 0.000 1.046 186 T CA 1.332 63.486 62.100 0.089 0.000 1.139 186 T CB -0.254 68.659 68.868 0.074 0.000 0.871 186 T HN 0.223 nan 8.240 nan 0.000 0.454 187 K N 0.667 121.151 120.400 0.140 0.000 2.097 187 K HA -0.011 4.309 4.320 0.000 0.000 0.206 187 K C 2.157 178.855 176.600 0.164 0.000 1.049 187 K CA 0.914 57.295 56.287 0.156 0.000 0.933 187 K CB -0.287 32.352 32.500 0.231 0.000 0.717 187 K HN 0.250 nan 8.250 nan 0.000 0.442 188 V N 1.384 121.425 119.914 0.212 0.000 2.453 188 V HA -0.208 3.913 4.120 0.000 0.000 0.247 188 V C 2.139 178.293 176.094 0.101 0.000 1.048 188 V CA 1.380 63.791 62.300 0.184 0.000 1.049 188 V CB -0.274 31.701 31.823 0.253 0.000 0.672 188 V HN 0.307 nan 8.190 nan 0.000 0.457 189 L N 0.064 121.347 121.223 0.101 0.000 2.072 189 L HA -0.099 4.241 4.340 0.000 0.000 0.205 189 L C 2.288 179.180 176.870 0.037 0.000 1.079 189 L CA 1.215 56.095 54.840 0.066 0.000 0.752 189 L CB -0.672 41.428 42.059 0.068 0.000 0.906 189 L HN 0.348 nan 8.230 nan 0.000 0.436 190 N N 0.347 119.071 118.700 0.041 0.000 2.453 190 N HA -0.087 4.653 4.740 0.000 0.000 0.183 190 N C 1.583 177.096 175.510 0.005 0.000 1.041 190 N CA 1.205 54.269 53.050 0.023 0.000 0.900 190 N CB -0.008 38.496 38.487 0.028 0.000 0.961 190 N HN 0.292 nan 8.380 nan 0.000 0.443 191 A N 0.117 122.937 122.820 -0.000 0.000 2.238 191 A HA 0.051 4.372 4.320 0.000 0.000 0.210 191 A C 1.002 178.551 177.584 -0.059 0.000 1.179 191 A CA 0.172 52.191 52.037 -0.031 0.000 0.827 191 A CB -0.336 18.637 19.000 -0.044 0.000 0.856 191 A HN 0.304 nan 8.150 nan 0.000 0.488 192 T N -1.799 112.727 114.554 -0.046 0.000 2.909 192 T HA 0.520 4.870 4.350 0.000 0.000 0.289 192 T C 0.443 175.120 174.700 -0.038 0.000 1.005 192 T CA -0.023 62.044 62.100 -0.055 0.000 1.084 192 T CB 1.566 70.422 68.868 -0.019 0.000 0.975 192 T HN 0.401 nan 8.240 nan 0.000 0.509 193 G N 0.592 109.368 108.800 -0.040 0.000 2.333 193 G HA2 0.516 4.476 3.960 0.000 0.000 0.290 193 G HA3 0.516 4.476 3.960 0.000 0.000 0.290 193 G C 0.541 175.424 174.900 -0.027 0.000 1.150 193 G CA -0.732 44.350 45.100 -0.029 0.000 0.895 193 G HN 1.164 nan 8.290 nan 0.000 0.444 194 A N 3.413 126.215 122.820 -0.030 0.000 2.840 194 A HA 0.456 4.776 4.320 0.000 0.000 0.269 194 A C 0.364 177.926 177.584 -0.037 0.000 1.439 194 A CA -0.223 51.790 52.037 -0.039 0.000 1.083 194 A CB -0.515 18.456 19.000 -0.048 0.000 1.019 194 A HN 0.779 nan 8.150 nan 0.000 0.607 195 D N -2.614 117.771 120.400 -0.025 0.000 2.710 195 D HA 0.028 4.668 4.640 0.000 0.000 0.276 195 D C 0.524 176.819 176.300 -0.008 0.000 1.267 195 D CA 0.253 54.241 54.000 -0.019 0.000 0.772 195 D CB 0.256 41.045 40.800 -0.019 0.000 1.299 195 D HN 0.128 nan 8.370 nan 0.000 0.421 196 S N -0.629 115.070 115.700 -0.002 0.000 2.447 196 S HA -0.005 4.465 4.470 0.000 0.000 0.233 196 S C 1.910 176.513 174.600 0.005 0.000 1.006 196 S CA 1.054 59.257 58.200 0.005 0.000 0.957 196 S CB -0.368 62.837 63.200 0.009 0.000 0.773 196 S HN 0.651 nan 8.310 nan 0.000 0.507 197 A N 2.040 124.860 122.820 0.001 0.000 1.898 197 A HA 0.094 4.414 4.320 0.000 0.000 0.216 197 A C 1.779 179.364 177.584 0.002 0.000 1.181 197 A CA 1.413 53.451 52.037 0.002 0.000 0.620 197 A CB -1.103 17.896 19.000 -0.001 0.000 0.819 197 A HN 0.711 nan 8.150 nan 0.000 0.442 198 T N -0.379 114.173 114.554 -0.003 0.000 3.145 198 T HA 0.519 4.869 4.350 0.000 0.000 0.362 198 T C -2.692 172.002 174.700 -0.011 0.000 1.340 198 T CA -2.136 59.960 62.100 -0.005 0.000 1.069 198 T CB 1.100 69.963 68.868 -0.009 0.000 1.129 198 T HN 0.193 nan 8.240 nan 0.000 0.585 199 P HA 0.257 nan 4.420 nan 0.000 0.272 199 P C -0.499 176.770 177.300 -0.053 0.000 1.223 199 P CA -0.108 62.984 63.100 -0.013 0.000 0.784 199 P CB 0.772 32.471 31.700 -0.002 0.000 0.923 200 T N 1.480 116.002 114.554 -0.055 0.000 2.823 200 T HA 0.422 4.772 4.350 0.000 0.000 0.279 200 T C -0.144 174.444 174.700 -0.187 0.000 0.998 200 T CA -0.249 61.764 62.100 -0.145 0.000 0.994 200 T CB 0.866 69.685 68.868 -0.081 0.000 0.960 200 T HN 0.274 nan 8.240 nan 0.000 0.448 201 T N 2.992 117.223 114.554 -0.539 0.000 2.823 201 T HA 0.592 4.942 4.350 0.000 0.000 0.279 201 T C -0.928 173.421 174.700 -0.585 0.000 0.998 201 T CA -0.413 61.338 62.100 -0.582 0.000 0.994 201 T CB 0.380 68.545 68.868 -1.171 0.000 0.960 201 T HN 0.339 nan 8.240 nan 0.000 0.448 202 F N 2.160 122.045 119.950 -0.108 0.000 2.426 202 F HA 0.485 5.012 4.527 0.000 0.000 0.348 202 F C 0.567 176.411 175.800 0.072 0.000 1.124 202 F CA -0.836 57.217 58.000 0.088 0.000 1.008 202 F CB 1.470 40.755 39.000 0.476 0.000 1.139 202 F HN 0.489 nan 8.300 nan 0.000 0.452 203 E N 4.382 124.599 120.200 0.029 0.000 2.272 203 E HA 0.464 4.814 4.350 0.000 0.000 0.269 203 E C -1.917 174.497 176.600 -0.310 0.000 0.877 203 E CA -0.718 55.591 56.400 -0.151 0.000 0.755 203 E CB 2.002 31.725 29.700 0.038 0.000 1.192 203 E HN 0.612 nan 8.360 nan 0.000 0.422 204 L N 4.557 125.308 121.223 -0.786 0.000 2.316 204 L HA 0.646 4.986 4.340 0.000 0.000 0.280 204 L C -0.122 176.540 176.870 -0.347 0.000 1.006 204 L CA -0.246 54.246 54.840 -0.581 0.000 0.836 204 L CB 0.942 42.370 42.059 -1.051 0.000 1.221 204 L HN 0.784 nan 8.230 nan 0.000 0.418 205 G N 3.401 112.106 108.800 -0.157 0.000 2.938 205 G HA2 0.483 4.443 3.960 0.000 0.000 0.258 205 G HA3 0.483 4.443 3.960 0.000 0.000 0.258 205 G C -0.423 174.441 174.900 -0.061 0.000 1.356 205 G CA -0.582 44.457 45.100 -0.101 0.000 1.052 205 G HN 0.315 nan 8.290 nan 0.000 0.550 206 V N 1.605 121.495 119.914 -0.040 0.000 2.928 206 V HA -0.004 4.116 4.120 0.000 0.000 0.307 206 V C 0.522 176.607 176.094 -0.015 0.000 1.105 206 V CA 0.305 62.593 62.300 -0.021 0.000 1.223 206 V CB 0.550 32.362 31.823 -0.018 0.000 0.930 206 V HN 0.845 nan 8.190 nan 0.000 0.499 207 N N 2.705 121.402 118.700 -0.005 0.000 2.727 207 N HA -0.216 4.524 4.740 0.000 0.000 0.249 207 N C 1.014 176.523 175.510 -0.001 0.000 1.048 207 N CA 1.226 54.275 53.050 -0.002 0.000 0.714 207 N CB -1.369 37.114 38.487 -0.006 0.000 0.959 207 N HN 1.590 nan 8.380 nan 0.000 0.544 208 G N -0.375 108.425 108.800 -0.001 0.000 2.225 208 G HA2 -0.397 3.563 3.960 0.000 0.000 0.267 208 G HA3 -0.397 3.563 3.960 0.000 0.000 0.267 208 G C 0.057 174.980 174.900 0.039 0.000 1.024 208 G CA 0.879 45.982 45.100 0.005 0.000 0.784 208 G HN 0.702 nan 8.290 nan 0.000 0.507 209 K N -0.100 120.316 120.400 0.026 0.000 2.349 209 K HA 0.454 4.774 4.320 0.000 0.000 0.289 209 K C -0.612 176.054 176.600 0.109 0.000 1.064 209 K CA -0.751 55.564 56.287 0.047 0.000 0.947 209 K CB 0.007 32.502 32.500 -0.008 0.000 1.007 209 K HN 0.082 nan 8.250 nan 0.000 0.478 210 F N 3.137 123.094 119.950 0.011 0.000 2.444 210 F HA 0.378 4.905 4.527 0.000 0.000 0.342 210 F C -0.973 174.892 175.800 0.108 0.000 1.121 210 F CA -0.471 57.554 58.000 0.041 0.000 0.997 210 F CB 1.412 40.486 39.000 0.123 0.000 1.130 210 F HN 0.342 nan 8.300 nan 0.000 0.454 211 S N 4.050 119.443 115.700 -0.511 0.000 2.548 211 S HA 0.777 5.247 4.470 0.000 0.000 0.286 211 S C -1.343 172.931 174.600 -0.543 0.000 1.098 211 S CA -0.759 57.197 58.200 -0.408 0.000 0.930 211 S CB 2.096 65.237 63.200 -0.099 0.000 1.070 211 S HN 0.404 nan 8.310 nan 0.000 0.480 212 V N 3.985 123.649 119.914 -0.417 0.000 2.409 212 V HA 0.666 4.786 4.120 0.000 0.000 0.290 212 V C -1.039 174.910 176.094 -0.242 0.000 1.017 212 V CA -0.596 61.371 62.300 -0.556 0.000 0.841 212 V CB 0.348 31.824 31.823 -0.578 0.000 1.003 212 V HN 0.834 nan 8.190 nan 0.000 0.426 213 F N 2.108 121.859 119.950 -0.331 0.000 2.650 213 F HA 0.999 5.526 4.527 0.000 0.000 0.320 213 F C -0.115 175.593 175.800 -0.153 0.000 1.091 213 F CA -0.629 57.245 58.000 -0.210 0.000 0.962 213 F CB 1.969 40.868 39.000 -0.169 0.000 1.363 213 F HN 0.469 nan 8.300 nan 0.000 0.482 214 T N -3.851 110.769 114.554 0.110 0.000 2.804 214 T HA 0.336 4.686 4.350 0.000 0.000 0.290 214 T C 0.712 175.495 174.700 0.138 0.000 1.099 214 T CA -0.035 62.093 62.100 0.046 0.000 1.011 214 T CB 0.897 69.757 68.868 -0.013 0.000 1.291 214 T HN 1.045 nan 8.240 nan 0.000 0.523 215 T N -0.927 113.677 114.554 0.082 0.000 2.897 215 T HA -0.050 4.300 4.350 0.000 0.000 0.271 215 T C 1.541 176.262 174.700 0.035 0.000 1.084 215 T CA 1.486 63.626 62.100 0.066 0.000 1.123 215 T CB -0.675 68.214 68.868 0.036 0.000 0.865 215 T HN 1.022 nan 8.240 nan 0.000 0.496 216 S N -0.196 115.520 115.700 0.026 0.000 2.780 216 S HA 0.324 4.794 4.470 0.000 0.000 0.248 216 S C 0.460 175.059 174.600 -0.002 0.000 1.036 216 S CA -0.168 58.034 58.200 0.005 0.000 1.061 216 S CB 0.340 63.539 63.200 -0.002 0.000 1.037 216 S HN 0.763 nan 8.310 nan 0.000 0.584 217 T N -1.376 113.184 114.554 0.010 0.000 2.901 217 T HA 0.780 5.130 4.350 0.000 0.000 0.293 217 T C -0.947 173.757 174.700 0.007 0.000 1.084 217 T CA -0.865 61.231 62.100 -0.007 0.000 1.008 217 T CB 1.533 70.389 68.868 -0.020 0.000 1.170 217 T HN 0.539 nan 8.240 nan 0.000 0.509 218 C N 1.433 120.714 119.300 -0.031 0.000 3.199 218 C HA 0.681 5.141 4.460 0.000 0.000 0.392 218 C C -1.949 172.973 174.990 -0.114 0.000 1.050 218 C CA -0.202 58.786 59.018 -0.049 0.000 1.222 218 C CB 0.371 28.064 27.740 -0.078 0.000 1.595 218 C HN 1.042 nan 8.230 nan 0.000 0.560 219 V N 4.567 124.385 119.914 -0.160 0.000 2.733 219 V HA 0.823 4.943 4.120 0.000 0.000 0.306 219 V C -0.088 175.776 176.094 -0.383 0.000 1.084 219 V CA -0.292 61.836 62.300 -0.287 0.000 0.905 219 V CB 2.161 33.872 31.823 -0.186 0.000 1.010 219 V HN 1.016 nan 8.190 nan 0.000 0.424 220 T N 0.869 115.094 114.554 -0.548 0.000 2.886 220 T HA 0.862 5.212 4.350 0.000 0.000 0.292 220 T C -1.097 173.258 174.700 -0.575 0.000 1.012 220 T CA -0.453 61.402 62.100 -0.408 0.000 0.982 220 T CB 1.581 70.308 68.868 -0.236 0.000 1.018 220 T HN 0.229 nan 8.240 nan 0.000 0.451 221 F N 0.651 120.618 119.950 0.028 0.000 2.631 221 F HA 0.816 5.343 4.527 0.000 0.000 0.328 221 F C 0.261 176.104 175.800 0.072 0.000 1.067 221 F CA -1.405 56.645 58.000 0.082 0.000 0.969 221 F CB 1.870 40.980 39.000 0.184 0.000 1.332 221 F HN 0.888 nan 8.300 nan 0.000 0.490 222 A N 0.994 123.954 122.820 0.233 0.000 2.285 222 A HA 0.780 5.100 4.320 0.000 0.000 0.310 222 A C -0.706 176.901 177.584 0.038 0.000 1.266 222 A CA -0.628 51.468 52.037 0.099 0.000 0.832 222 A CB 0.072 19.092 19.000 0.033 0.000 1.163 222 A HN 0.889 nan 8.150 nan 0.000 0.499 223 A N 3.357 126.194 122.820 0.028 0.000 2.366 223 A HA 0.613 4.933 4.320 0.000 0.000 0.272 223 A C 0.398 177.913 177.584 -0.116 0.000 1.135 223 A CA -0.304 51.695 52.037 -0.062 0.000 0.804 223 A CB 0.218 19.195 19.000 -0.038 0.000 1.064 223 A HN 0.817 nan 8.150 nan 0.000 0.499 224 R N 1.475 121.834 120.500 -0.234 0.000 2.393 224 R HA 0.315 4.655 4.340 0.000 0.000 0.310 224 R C -0.660 175.604 176.300 -0.060 0.000 0.968 224 R CA -0.683 55.310 56.100 -0.178 0.000 0.867 224 R CB 1.373 31.488 30.300 -0.309 0.000 1.124 224 R HN 0.818 nan 8.270 nan 0.000 0.450 225 E N 1.874 122.076 120.200 0.003 0.000 2.376 225 E HA -0.045 4.305 4.350 0.000 0.000 0.266 225 E C -0.138 176.508 176.600 0.078 0.000 1.009 225 E CA 0.684 57.111 56.400 0.044 0.000 0.902 225 E CB 0.726 30.455 29.700 0.048 0.000 0.972 225 E HN 0.536 nan 8.360 nan 0.000 0.439 226 E N 2.105 122.355 120.200 0.084 0.000 2.514 226 E HA 0.193 4.543 4.350 0.000 0.000 0.215 226 E C 0.370 177.002 176.600 0.053 0.000 0.946 226 E CA 0.047 56.498 56.400 0.084 0.000 1.038 226 E CB 0.878 30.637 29.700 0.099 0.000 1.069 226 E HN 0.553 nan 8.360 nan 0.000 0.503 227 G N 1.212 110.043 108.800 0.051 0.000 2.442 227 G HA2 0.167 4.127 3.960 0.000 0.000 0.249 227 G HA3 0.167 4.127 3.960 0.000 0.000 0.249 227 G C 1.049 175.968 174.900 0.032 0.000 1.263 227 G CA -0.464 44.661 45.100 0.041 0.000 0.846 227 G HN -0.063 nan 8.290 nan 0.000 0.555 228 V N 2.182 122.109 119.914 0.021 0.000 2.270 228 V HA -0.194 3.926 4.120 0.000 0.000 0.245 228 V C 3.035 179.132 176.094 0.004 0.000 1.043 228 V CA 2.447 64.754 62.300 0.012 0.000 1.014 228 V CB -0.581 31.247 31.823 0.008 0.000 0.645 228 V HN 0.777 nan 8.190 nan 0.000 0.447 229 S N -0.536 115.167 115.700 0.004 0.000 2.359 229 S HA -0.273 4.197 4.470 0.000 0.000 0.222 229 S C 2.364 176.942 174.600 -0.038 0.000 1.038 229 S CA 2.422 60.615 58.200 -0.012 0.000 1.051 229 S CB -0.517 62.681 63.200 -0.003 0.000 0.944 229 S HN 0.586 nan 8.310 nan 0.000 0.433 230 S N 0.051 115.740 115.700 -0.019 0.000 2.368 230 S HA -0.104 4.366 4.470 0.000 0.000 0.225 230 S C 2.156 176.737 174.600 -0.033 0.000 1.030 230 S CA 1.986 60.155 58.200 -0.052 0.000 0.999 230 S CB -0.875 62.401 63.200 0.127 0.000 0.844 230 S HN 0.624 nan 8.310 nan 0.000 0.459 231 S N 0.281 115.983 115.700 0.003 0.000 2.356 231 S HA -0.125 4.345 4.470 0.000 0.000 0.223 231 S C 2.134 176.729 174.600 -0.009 0.000 1.032 231 S CA 2.243 60.447 58.200 0.007 0.000 1.005 231 S CB -0.978 62.233 63.200 0.019 0.000 0.867 231 S HN 0.873 nan 8.310 nan 0.000 0.449 232 T N -1.732 112.813 114.554 -0.015 0.000 3.067 232 T HA 0.188 4.538 4.350 0.000 0.000 0.261 232 T C 1.572 176.254 174.700 -0.031 0.000 1.110 232 T CA 1.186 63.276 62.100 -0.017 0.000 1.113 232 T CB -0.219 68.641 68.868 -0.013 0.000 0.917 232 T HN 0.274 nan 8.240 nan 0.000 0.499 233 S N 0.525 116.194 115.700 -0.052 0.000 2.535 233 S HA 0.243 4.713 4.470 0.000 0.000 0.214 233 S C 0.649 175.204 174.600 -0.075 0.000 0.980 233 S CA -0.247 57.910 58.200 -0.071 0.000 0.907 233 S CB 0.310 63.446 63.200 -0.108 0.000 0.790 233 S HN 0.601 nan 8.310 nan 0.000 0.510 253 A N 0.141 123.009 122.820 0.079 0.000 2.259 253 A HA 0.154 4.474 4.320 0.000 0.000 0.208 253 A C 1.376 179.062 177.584 0.172 0.000 1.201 253 A CA 0.704 52.809 52.037 0.114 0.000 0.824 253 A CB -0.479 18.579 19.000 0.096 0.000 0.838 253 A HN 0.394 nan 8.150 nan 0.000 0.485 254 K N 0.302 120.788 120.400 0.144 0.000 2.356 254 K HA 0.002 4.322 4.320 0.000 0.000 0.195 254 K C 0.573 177.336 176.600 0.271 0.000 1.037 254 K CA 0.806 57.210 56.287 0.195 0.000 1.014 254 K CB 0.065 32.589 32.500 0.040 0.000 0.815 254 K HN 0.516 nan 8.250 nan 0.000 0.507 255 T N -0.728 113.914 114.554 0.147 0.000 2.919 255 T HA 0.344 4.694 4.350 0.000 0.000 0.302 255 T C 0.040 174.750 174.700 0.017 0.000 1.031 255 T CA -0.738 61.384 62.100 0.038 0.000 1.127 255 T CB 1.496 70.332 68.868 -0.053 0.000 0.952 255 T HN -0.158 nan 8.240 nan 0.000 0.540 256 V N 2.305 122.138 119.914 -0.134 0.000 3.130 256 V HA 0.512 4.632 4.120 0.000 0.000 0.310 256 V C -1.365 174.492 176.094 -0.396 0.000 1.158 256 V CA -1.207 61.022 62.300 -0.117 0.000 1.029 256 V CB 2.199 33.980 31.823 -0.070 0.000 1.057 256 V HN 0.924 nan 8.190 nan 0.000 0.436 257 Y N 0.561 120.851 120.300 -0.016 0.000 2.377 257 Y HA 0.831 5.381 4.550 0.000 0.000 0.339 257 Y C 0.633 176.511 175.900 -0.036 0.000 1.011 257 Y CA -0.314 57.777 58.100 -0.015 0.000 1.093 257 Y CB 2.198 40.652 38.460 -0.010 0.000 1.201 257 Y HN 0.800 nan 8.280 nan 0.000 0.455 258 G N 0.982 109.818 108.800 0.060 0.000 2.725 258 G HA2 0.547 4.507 3.960 0.000 0.000 0.288 258 G HA3 0.547 4.507 3.960 0.000 0.000 0.288 258 G C -1.920 172.998 174.900 0.029 0.000 1.399 258 G CA -0.926 44.184 45.100 0.016 0.000 0.859 258 G HN 0.490 nan 8.290 nan 0.000 0.479 259 E N 0.376 120.581 120.200 0.008 0.000 2.191 259 E HA 0.369 4.720 4.350 0.000 0.000 0.263 259 E C -0.422 176.184 176.600 0.009 0.000 0.881 259 E CA -0.673 55.738 56.400 0.018 0.000 0.757 259 E CB 0.518 30.221 29.700 0.004 0.000 1.147 259 E HN 0.426 nan 8.360 nan 0.000 0.414 260 N N 3.332 122.067 118.700 0.059 0.000 2.746 260 N HA -0.132 4.608 4.740 0.000 0.000 0.250 260 N C -0.015 175.436 175.510 -0.098 0.000 1.055 260 N CA 1.205 54.290 53.050 0.058 0.000 0.699 260 N CB -1.531 36.950 38.487 -0.010 0.000 0.919 260 N HN 0.545 nan 8.380 nan 0.000 0.548 261 T N -0.819 113.738 114.554 0.006 0.000 3.163 261 T HA -0.104 4.246 4.350 0.000 0.000 0.260 261 T C 1.629 176.307 174.700 -0.037 0.000 1.156 261 T CA 1.056 63.137 62.100 -0.030 0.000 1.072 261 T CB -0.210 68.656 68.868 -0.004 0.000 0.937 261 T HN 0.596 nan 8.240 nan 0.000 0.528 262 H N 0.204 119.279 119.070 0.008 0.000 2.535 262 H HA 0.164 4.720 4.556 0.000 0.000 0.273 262 H C 1.426 176.767 175.328 0.022 0.000 0.983 262 H CA 0.313 56.366 56.048 0.008 0.000 1.238 262 H CB -0.081 29.686 29.762 0.008 0.000 1.412 262 H HN 0.070 nan 8.280 nan 0.000 0.562 263 R N 3.775 123.894 120.500 -0.634 0.000 3.268 263 R HA 0.047 4.387 4.340 0.000 0.000 0.217 263 R C -0.215 176.067 176.300 -0.029 0.000 1.568 263 R CA -0.023 55.885 56.100 -0.321 0.000 1.322 263 R CB -1.286 28.803 30.300 -0.350 0.000 1.280 263 R HN 0.416 nan 8.270 nan 0.000 0.667 264 T N 0.383 114.917 114.554 -0.034 0.000 2.791 264 T HA 0.356 4.706 4.350 0.000 0.000 0.323 264 T C 0.180 174.907 174.700 0.045 0.000 1.082 264 T CA 0.012 62.064 62.100 -0.081 0.000 1.084 264 T CB 0.245 69.073 68.868 -0.067 0.000 0.992 264 T HN 0.507 nan 8.240 nan 0.000 0.547 265 F N -2.613 117.309 119.950 -0.046 0.000 2.878 265 F HA 0.667 5.194 4.527 0.000 0.000 0.322 265 F C -1.219 174.579 175.800 -0.002 0.000 1.154 265 F CA -1.129 56.849 58.000 -0.036 0.000 0.896 265 F CB 1.052 40.002 39.000 -0.083 0.000 1.313 265 F HN 0.770 nan 8.300 nan 0.000 0.451 266 S N 1.490 117.402 115.700 0.354 0.000 2.668 266 S HA 0.782 5.252 4.470 0.000 0.000 0.277 266 S C -1.609 173.183 174.600 0.319 0.000 1.170 266 S CA -0.067 58.293 58.200 0.267 0.000 0.994 266 S CB 1.038 64.324 63.200 0.142 0.000 1.051 266 S HN 1.940 nan 8.310 nan 0.000 0.484 267 V N 2.427 122.558 119.914 0.363 0.000 2.962 267 V HA 0.983 5.103 4.120 0.000 0.000 0.313 267 V C -0.416 175.827 176.094 0.249 0.000 1.099 267 V CA -0.773 61.691 62.300 0.273 0.000 0.971 267 V CB 1.455 33.439 31.823 0.269 0.000 1.028 267 V HN 0.983 nan 8.190 nan 0.000 0.430 268 V N 2.765 122.781 119.914 0.170 0.000 2.604 268 V HA 0.822 4.942 4.120 0.000 0.000 0.305 268 V C -0.577 175.601 176.094 0.140 0.000 1.043 268 V CA -0.395 61.986 62.300 0.136 0.000 0.888 268 V CB 1.823 33.679 31.823 0.055 0.000 0.995 268 V HN 1.683 nan 8.190 nan 0.000 0.429 269 V N 5.568 125.580 119.914 0.163 0.000 2.259 269 V HA 0.413 4.533 4.120 0.000 0.000 0.267 269 V C 0.888 177.028 176.094 0.077 0.000 1.051 269 V CA 0.065 62.435 62.300 0.117 0.000 0.830 269 V CB 0.678 32.571 31.823 0.117 0.000 1.080 269 V HN 1.095 nan 8.190 nan 0.000 0.467 270 D N 3.293 123.729 120.400 0.061 0.000 2.264 270 D HA -0.090 4.550 4.640 0.000 0.000 0.208 270 D C 0.934 177.256 176.300 0.036 0.000 0.966 270 D CA 0.729 54.754 54.000 0.041 0.000 0.864 270 D CB 0.386 41.210 40.800 0.039 0.000 0.933 270 D HN 0.736 nan 8.370 nan 0.000 0.499 271 D N -0.228 120.200 120.400 0.047 0.000 1.924 271 D HA -0.075 4.565 4.640 0.000 0.000 0.253 271 D C 0.851 177.164 176.300 0.022 0.000 1.154 271 D CA 0.771 54.798 54.000 0.045 0.000 0.945 271 D CB 0.191 41.037 40.800 0.077 0.000 1.297 271 D HN 0.271 nan 8.370 nan 0.000 0.502 272 C N -1.573 117.738 119.300 0.018 0.000 2.400 272 C HA 0.435 4.895 4.460 0.000 0.000 0.373 272 C C 0.364 175.344 174.990 -0.015 0.000 0.715 272 C CA -0.307 58.703 59.018 -0.012 0.000 0.906 272 C CB -1.002 26.727 27.740 -0.019 0.000 1.334 272 C HN 0.529 nan 8.230 nan 0.000 0.689 273 S N 0.128 115.824 115.700 -0.007 0.000 2.699 273 S HA 0.139 4.609 4.470 0.000 0.000 0.277 273 S C 1.444 176.079 174.600 0.059 0.000 1.062 273 S CA 0.505 58.741 58.200 0.059 0.000 1.116 273 S CB -0.510 62.818 63.200 0.213 0.000 0.977 273 S HN 0.463 nan 8.310 nan 0.000 0.498 274 M N 2.957 122.436 119.600 -0.202 0.000 2.405 274 M HA -0.307 4.173 4.480 0.000 0.000 0.256 274 M C 2.572 178.855 176.300 -0.029 0.000 1.067 274 M CA 2.917 57.981 55.300 -0.394 0.000 1.073 274 M CB -0.656 31.589 32.600 -0.592 0.000 1.273 274 M HN 0.578 nan 8.290 nan 0.000 0.443 275 R N 0.230 120.720 120.500 -0.016 0.000 2.096 275 R HA -0.040 4.300 4.340 0.000 0.000 0.235 275 R C 2.101 178.454 176.300 0.088 0.000 1.127 275 R CA 1.495 57.619 56.100 0.040 0.000 0.968 275 R CB -0.797 29.514 30.300 0.018 0.000 0.861 275 R HN 0.389 nan 8.270 nan 0.000 0.440 276 A N 1.712 124.586 122.820 0.090 0.000 1.841 276 A HA -0.041 4.279 4.320 0.000 0.000 0.214 276 A C 2.475 180.294 177.584 0.391 0.000 1.195 276 A CA 1.500 53.634 52.037 0.162 0.000 0.611 276 A CB -0.695 18.241 19.000 -0.108 0.000 0.835 276 A HN 0.143 nan 8.150 nan 0.000 0.443 277 V N 0.268 120.450 119.914 0.447 0.000 2.255 277 V HA -0.287 3.833 4.120 0.000 0.000 0.247 277 V C 2.601 178.831 176.094 0.228 0.000 1.051 277 V CA 2.149 64.676 62.300 0.378 0.000 1.018 277 V CB -0.825 31.242 31.823 0.407 0.000 0.641 277 V HN 0.558 nan 8.190 nan 0.000 0.445 278 L N -0.782 120.577 121.223 0.226 0.000 2.131 278 L HA -0.149 4.191 4.340 0.000 0.000 0.210 278 L C 2.728 179.667 176.870 0.115 0.000 1.092 278 L CA 1.471 56.407 54.840 0.160 0.000 0.759 278 L CB -0.494 41.660 42.059 0.159 0.000 0.903 278 L HN 0.260 nan 8.230 nan 0.000 0.435 279 R N -0.645 119.930 120.500 0.124 0.000 2.153 279 R HA -0.092 4.248 4.340 0.000 0.000 0.218 279 R C 2.345 178.701 176.300 0.094 0.000 1.072 279 R CA 0.594 56.753 56.100 0.098 0.000 0.990 279 R CB -0.161 30.196 30.300 0.096 0.000 0.889 279 R HN 0.272 nan 8.270 nan 0.000 0.452 280 R N 1.102 121.673 120.500 0.119 0.000 2.075 280 R HA -0.050 4.290 4.340 0.000 0.000 0.232 280 R C 1.868 178.183 176.300 0.025 0.000 1.126 280 R CA 1.159 57.303 56.100 0.073 0.000 0.963 280 R CB -0.111 30.212 30.300 0.038 0.000 0.858 280 R HN 0.167 nan 8.270 nan 0.000 0.435 281 L N 0.947 122.185 121.223 0.024 0.000 2.551 281 L HA 0.001 4.341 4.340 0.000 0.000 0.228 281 L C 0.441 177.315 176.870 0.007 0.000 1.153 281 L CA 0.543 55.381 54.840 -0.002 0.000 0.851 281 L CB -0.158 41.899 42.059 -0.003 0.000 0.959 281 L HN 0.341 nan 8.230 nan 0.000 0.451 282 Q N -0.321 119.497 119.800 0.029 0.000 2.468 282 Q HA -0.177 4.163 4.340 0.000 0.000 0.289 282 Q C -0.292 175.723 176.000 0.024 0.000 1.299 282 Q CA -0.034 55.787 55.803 0.030 0.000 0.838 282 Q CB -1.833 26.919 28.738 0.022 0.000 1.195 282 Q HN 0.230 nan 8.270 nan 0.000 0.456 283 V N 0.286 120.219 119.914 0.032 0.000 2.529 283 V HA 0.193 4.313 4.120 0.000 0.000 0.292 283 V C 1.336 177.449 176.094 0.032 0.000 1.028 283 V CA 1.159 63.476 62.300 0.028 0.000 1.074 283 V CB 1.324 33.173 31.823 0.043 0.000 0.958 283 V HN 0.437 nan 8.190 nan 0.000 0.481 284 G N 3.766 112.579 108.800 0.022 0.000 3.727 284 G HA2 0.550 4.510 3.960 0.000 0.000 0.301 284 G HA3 0.550 4.510 3.960 0.000 0.000 0.301 284 G C 0.482 175.397 174.900 0.025 0.000 1.128 284 G CA 0.244 45.359 45.100 0.025 0.000 1.545 284 G HN 1.441 nan 8.290 nan 0.000 0.555 285 G N -0.594 108.226 108.800 0.033 0.000 2.728 285 G HA2 0.446 4.406 3.960 0.000 0.000 0.686 285 G HA3 0.446 4.406 3.960 0.000 0.000 0.686 285 G C 0.286 175.199 174.900 0.020 0.000 1.337 285 G CA -0.366 44.752 45.100 0.030 0.000 0.861 285 G HN 1.738 nan 8.290 nan 0.000 0.597 286 G N -0.771 108.040 108.800 0.019 0.000 2.570 286 G HA2 1.019 4.979 3.960 0.000 0.000 0.310 286 G HA3 1.019 4.979 3.960 0.000 0.000 0.310 286 G C -0.204 174.697 174.900 0.001 0.000 1.266 286 G CA 0.822 45.927 45.100 0.009 0.000 0.825 286 G HN 2.312 nan 8.290 nan 0.000 0.483 287 T N -0.704 113.844 114.554 -0.009 0.000 2.855 287 T HA 0.658 5.009 4.350 0.000 0.000 0.281 287 T C -0.309 174.362 174.700 -0.048 0.000 1.007 287 T CA -0.650 61.436 62.100 -0.024 0.000 1.009 287 T CB 1.109 69.961 68.868 -0.028 0.000 0.983 287 T HN 0.477 nan 8.240 nan 0.000 0.455 288 L N 3.910 125.093 121.223 -0.066 0.000 2.255 288 L HA 0.445 4.785 4.340 0.000 0.000 0.289 288 L C 0.308 177.025 176.870 -0.255 0.000 1.046 288 L CA -0.725 54.003 54.840 -0.186 0.000 0.816 288 L CB 0.830 42.821 42.059 -0.113 0.000 1.197 288 L HN 0.662 nan 8.230 nan 0.000 0.427 289 K N 4.454 124.647 120.400 -0.344 0.000 2.281 289 K HA 0.480 4.800 4.320 0.000 0.000 0.272 289 K C -1.067 175.153 176.600 -0.633 0.000 1.048 289 K CA -0.339 55.715 56.287 -0.388 0.000 0.898 289 K CB 1.098 33.436 32.500 -0.271 0.000 1.128 289 K HN 0.206 nan 8.250 nan 0.000 0.460 290 F N 2.679 122.298 119.950 -0.551 0.000 2.410 290 F HA 0.347 4.874 4.527 0.000 0.000 0.349 290 F C -0.122 175.239 175.800 -0.733 0.000 1.117 290 F CA -0.784 56.889 58.000 -0.544 0.000 1.104 290 F CB 0.631 39.244 39.000 -0.645 0.000 1.122 290 F HN 0.338 nan 8.300 nan 0.000 0.483 291 F N 4.569 124.476 119.950 -0.071 0.000 2.325 291 F HA 0.362 4.889 4.527 0.000 0.000 0.369 291 F C 0.556 176.309 175.800 -0.078 0.000 1.095 291 F CA -0.455 57.499 58.000 -0.077 0.000 1.082 291 F CB 0.755 39.706 39.000 -0.083 0.000 1.289 291 F HN 0.378 nan 8.300 nan 0.000 0.462 292 L N 0.724 121.943 121.223 -0.007 0.000 2.515 292 L HA 0.006 4.347 4.340 0.000 0.000 0.223 292 L C 2.315 179.192 176.870 0.013 0.000 1.079 292 L CA 0.601 55.422 54.840 -0.032 0.000 0.857 292 L CB -0.432 41.548 42.059 -0.131 0.000 1.050 292 L HN 0.655 nan 8.230 nan 0.000 0.476 293 T N -2.596 111.976 114.554 0.031 0.000 2.821 293 T HA -0.100 4.250 4.350 0.000 0.000 0.267 293 T C 1.244 175.963 174.700 0.032 0.000 1.046 293 T CA 0.977 63.096 62.100 0.031 0.000 1.139 293 T CB -0.986 67.903 68.868 0.034 0.000 0.871 293 T HN 0.403 nan 8.240 nan 0.000 0.454 294 T N 0.673 115.250 114.554 0.039 0.000 2.802 294 T HA 0.234 4.584 4.350 0.000 0.000 0.305 294 T C -1.162 173.551 174.700 0.022 0.000 1.053 294 T CA -1.112 61.001 62.100 0.022 0.000 1.058 294 T CB 0.577 69.451 68.868 0.009 0.000 0.988 294 T HN 0.068 nan 8.240 nan 0.000 0.539 295 P HA 0.003 nan 4.420 nan 0.000 0.219 295 P C 0.096 177.409 177.300 0.021 0.000 1.146 295 P CA 0.594 63.704 63.100 0.017 0.000 0.808 295 P CB 0.054 31.761 31.700 0.011 0.000 0.779 296 V N 3.213 123.138 119.914 0.019 0.000 2.349 296 V HA 0.274 4.394 4.120 0.000 0.000 0.284 296 V C -2.196 173.916 176.094 0.030 0.000 1.014 296 V CA -2.046 60.268 62.300 0.024 0.000 0.826 296 V CB 1.783 33.616 31.823 0.016 0.000 1.009 296 V HN 0.020 nan 8.190 nan 0.000 0.431 297 P HA 0.297 nan 4.420 nan 0.000 0.272 297 P C -0.486 176.855 177.300 0.069 0.000 1.230 297 P CA 0.012 63.149 63.100 0.063 0.000 0.788 297 P CB 1.370 33.103 31.700 0.055 0.000 0.949 298 S N 1.054 116.819 115.700 0.108 0.000 2.595 298 S HA 0.644 5.114 4.470 0.000 0.000 0.281 298 S C -1.050 173.631 174.600 0.136 0.000 1.117 298 S CA -0.847 57.408 58.200 0.092 0.000 0.873 298 S CB 1.461 64.661 63.200 -0.001 0.000 1.108 298 S HN 0.383 nan 8.310 nan 0.000 0.477 299 L N 1.673 122.921 121.223 0.041 0.000 2.342 299 L HA 0.673 5.013 4.340 0.000 0.000 0.276 299 L C -0.869 175.998 176.870 -0.004 0.000 0.997 299 L CA -0.554 54.199 54.840 -0.146 0.000 0.838 299 L CB 0.955 42.774 42.059 -0.401 0.000 1.224 299 L HN 1.070 nan 8.230 nan 0.000 0.416 300 C N 5.906 125.223 119.300 0.029 0.000 2.273 300 C HA 0.748 5.209 4.460 0.000 0.000 0.328 300 C C -0.125 174.857 174.990 -0.014 0.000 1.275 300 C CA -0.468 58.575 59.018 0.041 0.000 1.704 300 C CB 0.277 28.112 27.740 0.157 0.000 2.326 300 C HN 0.639 nan 8.230 nan 0.000 0.517 301 V N 7.187 127.122 119.914 0.036 0.000 2.294 301 V HA 0.307 4.427 4.120 0.000 0.000 0.272 301 V C 0.480 176.595 176.094 0.035 0.000 1.027 301 V CA 0.002 62.330 62.300 0.047 0.000 0.823 301 V CB 1.065 32.986 31.823 0.163 0.000 1.030 301 V HN 0.966 nan 8.190 nan 0.000 0.457 302 T N 5.000 119.559 114.554 0.008 0.000 2.733 302 T HA 0.565 4.915 4.350 0.000 0.000 0.294 302 T C 0.668 175.368 174.700 -0.001 0.000 0.956 302 T CA -0.079 62.022 62.100 0.001 0.000 0.987 302 T CB 1.199 70.061 68.868 -0.010 0.000 0.920 302 T HN 0.873 nan 8.240 nan 0.000 0.470 303 A N 3.062 125.881 122.820 -0.001 0.000 2.547 303 A HA 0.344 4.664 4.320 0.000 0.000 0.233 303 A C 1.497 179.071 177.584 -0.016 0.000 1.067 303 A CA 0.232 52.267 52.037 -0.005 0.000 0.763 303 A CB 0.002 18.994 19.000 -0.014 0.000 1.007 303 A HN 0.940 nan 8.150 nan 0.000 0.506 304 T N -0.641 113.905 114.554 -0.013 0.000 3.040 304 T HA 0.405 4.755 4.350 0.000 0.000 0.266 304 T C 1.050 175.736 174.700 -0.022 0.000 1.005 304 T CA 0.655 62.743 62.100 -0.020 0.000 0.906 304 T CB -0.245 68.614 68.868 -0.015 0.000 1.082 304 T HN 1.071 nan 8.240 nan 0.000 0.531 305 G N 2.812 111.600 108.800 -0.019 0.000 2.467 305 G HA2 0.314 4.274 3.960 0.000 0.000 0.243 305 G HA3 0.314 4.274 3.960 0.000 0.000 0.243 305 G C -0.803 174.079 174.900 -0.030 0.000 1.521 305 G CA -0.246 44.843 45.100 -0.019 0.000 1.055 305 G HN 0.260 nan 8.290 nan 0.000 0.553 306 P HA -0.024 nan 4.420 nan 0.000 0.228 306 P C 0.036 177.301 177.300 -0.058 0.000 1.151 306 P CA 0.957 64.035 63.100 -0.036 0.000 0.770 306 P CB -0.179 31.508 31.700 -0.023 0.000 0.786 307 N N -1.155 117.503 118.700 -0.069 0.000 2.571 307 N HA 0.418 5.158 4.740 0.000 0.000 0.273 307 N C -1.033 174.429 175.510 -0.079 0.000 1.340 307 N CA -0.817 52.173 53.050 -0.099 0.000 0.789 307 N CB 1.632 40.025 38.487 -0.158 0.000 1.514 307 N HN -0.246 nan 8.380 nan 0.000 0.499 308 A N 0.755 123.525 122.820 -0.083 0.000 2.911 308 A HA 0.344 4.664 4.320 0.000 0.000 0.304 308 A C 0.568 178.122 177.584 -0.050 0.000 1.144 308 A CA -0.552 51.450 52.037 -0.057 0.000 0.988 308 A CB -0.952 18.017 19.000 -0.052 0.000 1.141 308 A HN 0.569 nan 8.150 nan 0.000 0.552 309 V N -1.983 117.892 119.914 -0.064 0.000 3.139 309 V HA 0.586 4.706 4.120 0.000 0.000 0.307 309 V C 0.184 176.274 176.094 -0.007 0.000 1.095 309 V CA -0.038 62.234 62.300 -0.047 0.000 1.160 309 V CB 0.890 32.669 31.823 -0.074 0.000 1.003 309 V HN 0.365 nan 8.190 nan 0.000 0.489 310 S N 1.419 117.134 115.700 0.026 0.000 2.569 310 S HA 0.880 5.350 4.470 0.000 0.000 0.280 310 S C -0.366 174.244 174.600 0.017 0.000 1.111 310 S CA -0.137 58.084 58.200 0.035 0.000 0.887 310 S CB 1.782 65.012 63.200 0.049 0.000 1.095 310 S HN 1.569 nan 8.310 nan 0.000 0.476 311 A N 1.670 124.451 122.820 -0.064 0.000 2.359 311 A HA 0.755 5.075 4.320 0.000 0.000 0.303 311 A C -1.106 176.144 177.584 -0.556 0.000 1.066 311 A CA -0.637 51.217 52.037 -0.306 0.000 0.730 311 A CB 0.892 19.739 19.000 -0.255 0.000 1.211 311 A HN 0.616 nan 8.150 nan 0.000 0.439 312 V N 2.969 122.547 119.914 -0.559 0.000 2.384 312 V HA 0.550 4.670 4.120 0.000 0.000 0.287 312 V C -0.931 174.807 176.094 -0.593 0.000 1.020 312 V CA -0.234 61.805 62.300 -0.435 0.000 0.850 312 V CB 0.454 32.189 31.823 -0.146 0.000 0.987 312 V HN 0.687 nan 8.190 nan 0.000 0.436 313 F N 4.101 124.042 119.950 -0.015 0.000 2.492 313 F HA 0.669 5.196 4.527 0.000 0.000 0.327 313 F C 0.109 175.896 175.800 -0.022 0.000 1.079 313 F CA -0.984 57.009 58.000 -0.012 0.000 0.967 313 F CB 1.298 40.284 39.000 -0.023 0.000 1.169 313 F HN 0.179 nan 8.300 nan 0.000 0.472 314 L N 3.305 124.629 121.223 0.169 0.000 2.325 314 L HA 0.538 4.878 4.340 0.000 0.000 0.279 314 L C -0.593 176.339 176.870 0.102 0.000 1.054 314 L CA -0.741 54.157 54.840 0.097 0.000 0.804 314 L CB 1.244 43.343 42.059 0.066 0.000 1.200 314 L HN 0.482 nan 8.230 nan 0.000 0.436 315 L N 2.314 123.585 121.223 0.080 0.000 2.325 315 L HA 0.392 4.732 4.340 0.000 0.000 0.278 315 L C 0.310 177.225 176.870 0.074 0.000 1.023 315 L CA -0.816 54.074 54.840 0.083 0.000 0.811 315 L CB 1.556 43.669 42.059 0.089 0.000 1.249 315 L HN 0.536 nan 8.230 nan 0.000 0.431 316 K N 4.616 125.061 120.400 0.075 0.000 2.441 316 K HA -0.027 4.293 4.320 0.000 0.000 0.273 316 K C -2.070 174.566 176.600 0.060 0.000 1.090 316 K CA -0.903 55.422 56.287 0.063 0.000 1.158 316 K CB 0.255 32.792 32.500 0.062 0.000 0.847 316 K HN 0.240 nan 8.250 nan 0.000 0.483 317 P HA -0.122 nan 4.420 nan 0.000 0.260 317 P C -0.440 176.888 177.300 0.047 0.000 1.185 317 P CA 0.284 63.411 63.100 0.045 0.000 0.763 317 P CB 0.941 32.662 31.700 0.036 0.000 0.776 318 Q N 2.925 122.756 119.800 0.051 0.000 2.461 318 Q HA 0.147 4.487 4.340 0.000 0.000 0.519 318 Q C 0.435 176.461 176.000 0.043 0.000 1.052 318 Q CA 0.175 56.009 55.803 0.053 0.000 0.623 318 Q CB -0.479 28.297 28.738 0.063 0.000 4.186 318 Q HN 0.357 nan 8.270 nan 0.000 0.313 319 K N 0.000 120.425 120.400 0.042 0.000 2.780 319 K HA 0.000 4.320 4.320 0.000 0.000 0.191 319 K CA 0.000 56.308 56.287 0.035 0.000 0.838 319 K CB 0.000 32.518 32.500 0.030 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543