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 3b7g_1_A DATA FIRST_RESID 62 DATA SEQUENCE ADFESLLLSR PVLEGLRAAG FERPSPVQLK AIPLGRCGLD LIVQAKSGTG DATA SEQUENCE KTCVFSTIAL DSLVLENLST QILILAPTRE IAVQIHSVIT AIGIKMEGLE DATA SEQUENCE CHVFIGGTPL SQDKTRLKKC HIAVGSPGRI KQLIELDYLN PGSIRLFILD DATA SEQUENCE EADKLLEEGS FQEQINWIYS SLPASKQMLA VSATYPEFLA NALTKYMRDP DATA SEQUENCE TFVRL 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.507 177.584 -0.128 0.000 1.274 62 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 62 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 63 D N -1.893 118.439 120.400 -0.113 0.000 2.553 63 D HA 0.599 5.260 4.640 0.035 0.000 0.249 63 D C 0.349 176.563 176.300 -0.143 0.000 1.062 63 D CA -0.828 53.106 54.000 -0.109 0.000 1.085 63 D CB -0.070 40.736 40.800 0.009 0.000 1.350 63 D HN -0.112 nan 8.370 nan 0.000 0.575 64 F N -0.286 119.667 119.950 0.006 0.000 2.407 64 F HA 0.050 4.598 4.527 0.036 0.000 0.299 64 F C 2.146 177.940 175.800 -0.009 0.000 1.097 64 F CA 0.668 58.665 58.000 -0.005 0.000 1.422 64 F CB -0.156 38.839 39.000 -0.010 0.000 1.067 64 F HN 0.305 nan 8.300 nan 0.000 0.539 65 E N 0.005 120.286 120.200 0.135 0.000 2.077 65 E HA -0.193 4.178 4.350 0.035 0.000 0.193 65 E C 2.356 178.981 176.600 0.042 0.000 0.989 65 E CA 1.566 58.011 56.400 0.075 0.000 0.800 65 E CB -0.452 29.279 29.700 0.052 0.000 0.746 65 E HN 0.287 nan 8.360 nan 0.000 0.452 66 S N 0.064 115.775 115.700 0.017 0.000 2.500 66 S HA -0.082 4.409 4.470 0.035 0.000 0.239 66 S C 1.606 176.208 174.600 0.003 0.000 0.989 66 S CA 0.593 58.794 58.200 0.001 0.000 0.951 66 S CB -0.286 62.902 63.200 -0.020 0.000 0.759 66 S HN 0.228 nan 8.310 nan 0.000 0.523 67 L N 0.610 121.844 121.223 0.019 0.000 2.591 67 L HA 0.365 4.726 4.340 0.035 0.000 0.228 67 L C 0.541 177.432 176.870 0.035 0.000 1.133 67 L CA -0.012 54.845 54.840 0.027 0.000 0.880 67 L CB -0.622 41.468 42.059 0.052 0.000 1.033 67 L HN 0.285 nan 8.230 nan 0.000 0.450 68 L N -0.780 120.463 121.223 0.033 0.000 4.040 68 L HA -0.241 4.120 4.340 0.035 0.000 0.410 68 L C 0.199 177.082 176.870 0.023 0.000 1.187 68 L CA 0.086 54.940 54.840 0.023 0.000 0.956 68 L CB -2.114 39.954 42.059 0.015 0.000 2.022 68 L HN 0.230 nan 8.230 nan 0.000 0.897 69 L N 0.255 121.499 121.223 0.034 0.000 2.467 69 L HA 0.197 4.558 4.340 0.035 0.000 0.270 69 L C 1.370 178.240 176.870 0.001 0.000 1.205 69 L CA 0.607 55.458 54.840 0.017 0.000 0.828 69 L CB 0.934 43.005 42.059 0.021 0.000 1.101 69 L HN 0.372 nan 8.230 nan 0.000 0.479 70 S N 1.437 117.129 115.700 -0.015 0.000 2.573 70 S HA 0.023 4.514 4.470 0.035 0.000 0.277 70 S C 0.990 175.575 174.600 -0.026 0.000 1.346 70 S CA -0.431 57.756 58.200 -0.020 0.000 1.034 70 S CB 1.012 64.194 63.200 -0.030 0.000 0.879 70 S HN 0.669 nan 8.310 nan 0.000 0.528 71 R N 2.517 123.005 120.500 -0.021 0.000 2.091 71 R HA -0.001 4.360 4.340 0.035 0.000 0.238 71 R C -1.067 175.212 176.300 -0.036 0.000 1.136 71 R CA 1.914 58.001 56.100 -0.022 0.000 0.959 71 R CB -1.776 28.515 30.300 -0.015 0.000 0.856 71 R HN 0.601 nan 8.270 nan 0.000 0.437 72 P HA -0.126 nan 4.420 nan 0.000 0.216 72 P C 1.131 178.385 177.300 -0.076 0.000 1.150 72 P CA 1.112 64.179 63.100 -0.054 0.000 0.837 72 P CB 0.034 31.701 31.700 -0.056 0.000 0.786 73 V N -0.619 119.244 119.914 -0.086 0.000 2.379 73 V HA -0.198 3.943 4.120 0.035 0.000 0.245 73 V C 2.452 178.455 176.094 -0.151 0.000 1.044 73 V CA 1.478 63.702 62.300 -0.126 0.000 1.036 73 V CB -1.243 30.506 31.823 -0.122 0.000 0.664 73 V HN 0.052 nan 8.190 nan 0.000 0.453 74 L N -0.186 120.976 121.223 -0.102 0.000 2.043 74 L HA -0.249 4.112 4.340 0.035 0.000 0.212 74 L C 2.600 179.421 176.870 -0.080 0.000 1.075 74 L CA 1.917 56.706 54.840 -0.085 0.000 0.752 74 L CB -0.660 41.388 42.059 -0.018 0.000 0.891 74 L HN 0.411 nan 8.230 nan 0.000 0.432 75 E N -0.254 119.909 120.200 -0.061 0.000 2.106 75 E HA -0.143 4.228 4.350 0.035 0.000 0.192 75 E C 2.231 178.797 176.600 -0.057 0.000 0.984 75 E CA 0.937 57.309 56.400 -0.045 0.000 0.806 75 E CB -0.267 29.412 29.700 -0.035 0.000 0.750 75 E HN 0.569 nan 8.360 nan 0.000 0.458 76 G N 1.400 110.149 108.800 -0.086 0.000 2.404 76 G HA2 -0.228 3.753 3.960 0.035 0.000 0.215 76 G HA3 -0.228 3.753 3.960 0.035 0.000 0.215 76 G C 1.600 176.438 174.900 -0.102 0.000 1.174 76 G CA 0.409 45.453 45.100 -0.094 0.000 0.780 76 G HN 0.063 nan 8.290 nan 0.000 0.537 77 L N -0.119 120.985 121.223 -0.198 0.000 2.013 77 L HA -0.118 4.243 4.340 0.035 0.000 0.212 77 L C 2.989 179.855 176.870 -0.007 0.000 1.073 77 L CA 1.538 56.228 54.840 -0.250 0.000 0.753 77 L CB -0.389 41.303 42.059 -0.612 0.000 0.890 77 L HN 0.153 nan 8.230 nan 0.000 0.432 78 R N 0.243 120.723 120.500 -0.032 0.000 2.073 78 R HA -0.190 4.171 4.340 0.035 0.000 0.234 78 R C 2.252 178.569 176.300 0.028 0.000 1.134 78 R CA 1.645 57.759 56.100 0.023 0.000 0.952 78 R CB -0.301 30.007 30.300 0.014 0.000 0.850 78 R HN 0.379 nan 8.270 nan 0.000 0.433 79 A N 0.559 123.386 122.820 0.012 0.000 1.933 79 A HA -0.062 4.279 4.320 0.035 0.000 0.218 79 A C 2.116 179.717 177.584 0.027 0.000 1.175 79 A CA 1.661 53.704 52.037 0.010 0.000 0.628 79 A CB -0.455 18.543 19.000 -0.005 0.000 0.814 79 A HN 0.492 nan 8.150 nan 0.000 0.444 80 A N -2.013 120.853 122.820 0.078 0.000 2.238 80 A HA 0.425 4.766 4.320 0.035 0.000 0.208 80 A C 1.684 179.285 177.584 0.028 0.000 1.177 80 A CA 1.150 53.262 52.037 0.126 0.000 0.804 80 A CB -0.848 18.328 19.000 0.292 0.000 0.823 80 A HN 1.871 nan 8.150 nan 0.000 0.482 81 G N -1.846 106.956 108.800 0.003 0.000 2.157 81 G HA2 -0.236 3.745 3.960 0.035 0.000 0.239 81 G HA3 -0.236 3.745 3.960 0.035 0.000 0.239 81 G C -0.049 174.749 174.900 -0.171 0.000 0.982 81 G CA -0.006 45.022 45.100 -0.120 0.000 0.650 81 G HN 0.397 nan 8.290 nan 0.000 0.527 82 F N 1.194 121.118 119.950 -0.042 0.000 2.406 82 F HA 0.560 5.110 4.527 0.038 0.000 0.358 82 F C 1.360 177.233 175.800 0.123 0.000 1.161 82 F CA -0.315 57.688 58.000 0.006 0.000 1.185 82 F CB 1.246 40.138 39.000 -0.180 0.000 1.421 82 F HN 0.098 nan 8.300 nan 0.000 0.576 83 E N 1.504 121.871 120.200 0.278 0.000 2.102 83 E HA 0.097 4.468 4.350 0.035 0.000 0.190 83 E C 0.365 177.156 176.600 0.318 0.000 0.971 83 E CA 0.930 57.479 56.400 0.249 0.000 0.821 83 E CB 0.448 30.218 29.700 0.118 0.000 0.777 83 E HN 0.203 nan 8.360 nan 0.000 0.460 84 R N 0.600 121.255 120.500 0.257 0.000 2.628 84 R HA 0.405 4.766 4.340 0.035 0.000 0.288 84 R C -2.553 173.669 176.300 -0.131 0.000 0.980 84 R CA -2.548 53.563 56.100 0.017 0.000 0.891 84 R CB 0.802 31.091 30.300 -0.019 0.000 1.188 84 R HN 0.009 nan 8.270 nan 0.000 0.450 85 P HA 0.029 nan 4.420 nan 0.000 0.271 85 P C 0.039 177.230 177.300 -0.182 0.000 1.216 85 P CA -0.188 62.557 63.100 -0.592 0.000 0.776 85 P CB 0.593 31.767 31.700 -0.878 0.000 0.881 86 S N 2.682 118.360 115.700 -0.037 0.000 2.600 86 S HA 0.196 4.687 4.470 0.035 0.000 0.265 86 S C -1.592 172.988 174.600 -0.034 0.000 1.325 86 S CA -0.836 57.359 58.200 -0.008 0.000 1.002 86 S CB -0.309 62.917 63.200 0.043 0.000 0.921 86 S HN 0.233 nan 8.310 nan 0.000 0.554 87 P HA -0.138 nan 4.420 nan 0.000 0.216 87 P C 1.620 178.912 177.300 -0.013 0.000 1.154 87 P CA 0.812 63.899 63.100 -0.022 0.000 0.865 87 P CB -0.100 31.593 31.700 -0.010 0.000 0.789 88 V N -0.848 119.068 119.914 0.003 0.000 2.548 88 V HA -0.249 3.892 4.120 0.035 0.000 0.249 88 V C 2.209 178.311 176.094 0.014 0.000 1.055 88 V CA 1.848 64.156 62.300 0.013 0.000 1.065 88 V CB -0.895 30.945 31.823 0.027 0.000 0.681 88 V HN 0.111 nan 8.190 nan 0.000 0.462 89 Q N -0.468 119.341 119.800 0.014 0.000 2.046 89 Q HA -0.143 4.219 4.340 0.035 0.000 0.200 89 Q C 2.259 178.247 176.000 -0.021 0.000 0.975 89 Q CA 1.912 57.729 55.803 0.023 0.000 0.836 89 Q CB -0.238 28.542 28.738 0.070 0.000 0.896 89 Q HN 0.549 nan 8.270 nan 0.000 0.428 90 L N 0.672 121.853 121.223 -0.070 0.000 2.043 90 L HA -0.265 4.096 4.340 0.035 0.000 0.212 90 L C 2.304 179.152 176.870 -0.036 0.000 1.075 90 L CA 1.476 56.268 54.840 -0.079 0.000 0.752 90 L CB -0.308 41.699 42.059 -0.086 0.000 0.891 90 L HN 0.190 nan 8.230 nan 0.000 0.432 91 K N -0.588 119.800 120.400 -0.020 0.000 2.044 91 K HA -0.050 4.291 4.320 0.035 0.000 0.204 91 K C 2.156 178.757 176.600 0.002 0.000 1.049 91 K CA 1.254 57.537 56.287 -0.007 0.000 0.945 91 K CB -0.145 32.354 32.500 -0.001 0.000 0.724 91 K HN 0.257 nan 8.250 nan 0.000 0.440 92 A N 1.031 123.857 122.820 0.010 0.000 1.935 92 A HA 0.011 4.352 4.320 0.035 0.000 0.214 92 A C 2.052 179.649 177.584 0.022 0.000 1.178 92 A CA 0.655 52.702 52.037 0.017 0.000 0.640 92 A CB -0.377 18.640 19.000 0.029 0.000 0.825 92 A HN 0.113 nan 8.150 nan 0.000 0.447 93 I N 0.278 120.865 120.570 0.028 0.000 2.163 93 I HA -0.179 4.012 4.170 0.035 0.000 0.243 93 I C -0.620 175.512 176.117 0.026 0.000 1.085 93 I CA 1.516 62.837 61.300 0.036 0.000 1.347 93 I CB -0.997 37.039 38.000 0.061 0.000 1.044 93 I HN 0.207 nan 8.210 nan 0.000 0.408 94 P HA -0.146 nan 4.420 nan 0.000 0.216 94 P C 1.878 179.184 177.300 0.011 0.000 1.150 94 P CA 1.416 64.523 63.100 0.013 0.000 0.837 94 P CB 0.007 31.711 31.700 0.006 0.000 0.786 95 L N -1.334 119.895 121.223 0.010 0.000 2.093 95 L HA -0.052 4.309 4.340 0.035 0.000 0.208 95 L C 2.650 179.525 176.870 0.008 0.000 1.085 95 L CA 1.677 56.521 54.840 0.007 0.000 0.755 95 L CB -1.590 40.471 42.059 0.003 0.000 0.904 95 L HN 0.073 nan 8.230 nan 0.000 0.435 96 G N 0.036 108.844 108.800 0.014 0.000 2.421 96 G HA2 -0.243 3.738 3.960 0.035 0.000 0.216 96 G HA3 -0.243 3.738 3.960 0.035 0.000 0.216 96 G C 1.720 176.631 174.900 0.019 0.000 1.171 96 G CA 0.428 45.540 45.100 0.020 0.000 0.775 96 G HN 0.281 nan 8.290 nan 0.000 0.543 97 R N -0.573 119.938 120.500 0.018 0.000 2.152 97 R HA -0.051 4.310 4.340 0.035 0.000 0.232 97 R C 2.544 178.852 176.300 0.012 0.000 1.117 97 R CA 1.057 57.166 56.100 0.015 0.000 0.981 97 R CB -0.613 29.695 30.300 0.014 0.000 0.870 97 R HN 0.383 nan 8.270 nan 0.000 0.451 98 C N -0.680 118.627 119.300 0.011 0.000 2.419 98 C HA 0.032 4.513 4.460 0.035 0.000 0.281 98 C C 1.783 176.780 174.990 0.011 0.000 1.336 98 C CA 1.015 60.039 59.018 0.010 0.000 1.770 98 C CB -0.867 26.878 27.740 0.008 0.000 1.929 98 C HN 0.837 nan 8.230 nan 0.000 0.509 99 G N -0.419 108.389 108.800 0.013 0.000 2.159 99 G HA2 -0.201 3.780 3.960 0.035 0.000 0.227 99 G HA3 -0.201 3.780 3.960 0.035 0.000 0.227 99 G C -0.015 174.893 174.900 0.014 0.000 0.986 99 G CA -0.183 44.926 45.100 0.015 0.000 0.651 99 G HN 0.488 nan 8.290 nan 0.000 0.523 100 L N 1.083 122.311 121.223 0.008 0.000 2.452 100 L HA 0.366 4.727 4.340 0.035 0.000 0.267 100 L C 0.214 177.080 176.870 -0.007 0.000 1.188 100 L CA -0.737 54.103 54.840 0.001 0.000 0.821 100 L CB 0.362 42.417 42.059 -0.007 0.000 1.102 100 L HN 0.011 nan 8.230 nan 0.000 0.470 101 D N 3.078 123.471 120.400 -0.012 0.000 2.390 101 D HA 0.370 5.031 4.640 0.035 0.000 0.249 101 D C -0.316 175.932 176.300 -0.087 0.000 1.144 101 D CA 0.287 54.269 54.000 -0.029 0.000 0.880 101 D CB 0.967 41.757 40.800 -0.016 0.000 1.182 101 D HN 0.210 nan 8.370 nan 0.000 0.451 102 L N 2.560 123.722 121.223 -0.102 0.000 2.365 102 L HA 0.517 4.878 4.340 0.035 0.000 0.273 102 L C -0.110 176.634 176.870 -0.209 0.000 1.000 102 L CA -0.888 53.862 54.840 -0.150 0.000 0.819 102 L CB 1.821 43.833 42.059 -0.077 0.000 1.284 102 L HN 0.152 nan 8.230 nan 0.000 0.418 103 I N 3.300 123.660 120.570 -0.351 0.000 2.354 103 I HA 0.292 4.484 4.170 0.035 0.000 0.286 103 I C -0.541 175.457 176.117 -0.198 0.000 1.007 103 I CA -0.621 60.478 61.300 -0.334 0.000 1.167 103 I CB 1.922 39.554 38.000 -0.614 0.000 1.320 103 I HN 0.191 nan 8.210 nan 0.000 0.458 104 V N 6.447 126.310 119.914 -0.085 0.000 2.311 104 V HA 0.294 4.435 4.120 0.035 0.000 0.275 104 V C 0.006 176.102 176.094 0.003 0.000 1.022 104 V CA -0.500 61.788 62.300 -0.020 0.000 0.830 104 V CB 1.212 33.050 31.823 0.024 0.000 1.012 104 V HN 0.647 nan 8.190 nan 0.000 0.452 105 Q N 4.058 123.859 119.800 0.002 0.000 2.341 105 Q HA 0.770 5.131 4.340 0.035 0.000 0.268 105 Q C -0.936 175.084 176.000 0.033 0.000 1.013 105 Q CA -0.325 55.491 55.803 0.023 0.000 0.798 105 Q CB 1.899 30.638 28.738 0.001 0.000 1.253 105 Q HN 0.881 nan 8.270 nan 0.000 0.457 106 A N 3.871 126.719 122.820 0.047 0.000 2.594 106 A HA 0.470 4.811 4.320 0.035 0.000 0.296 106 A C -0.996 176.618 177.584 0.050 0.000 1.061 106 A CA -0.898 51.165 52.037 0.043 0.000 0.689 106 A CB 1.012 20.035 19.000 0.039 0.000 1.280 106 A HN 0.777 nan 8.150 nan 0.000 0.406 107 K N 0.791 121.217 120.400 0.043 0.000 2.187 107 K HA 0.452 4.794 4.320 0.035 0.000 0.247 107 K C 0.454 177.082 176.600 0.047 0.000 1.019 107 K CA 0.335 56.649 56.287 0.045 0.000 0.893 107 K CB 0.241 32.763 32.500 0.036 0.000 1.025 107 K HN 0.976 nan 8.250 nan 0.000 0.500 108 S N -0.518 115.211 115.700 0.048 0.000 2.563 108 S HA 0.306 4.797 4.470 0.035 0.000 0.284 108 S C 1.144 175.768 174.600 0.040 0.000 1.331 108 S CA -0.116 58.112 58.200 0.048 0.000 1.047 108 S CB 0.368 63.596 63.200 0.046 0.000 0.859 108 S HN 1.256 nan 8.310 nan 0.000 0.514 109 G N 1.433 110.257 108.800 0.040 0.000 2.175 109 G HA2 -0.305 3.676 3.960 0.035 0.000 0.244 109 G HA3 -0.305 3.676 3.960 0.035 0.000 0.244 109 G C 0.724 175.644 174.900 0.035 0.000 0.982 109 G CA 0.754 45.873 45.100 0.033 0.000 0.641 109 G HN 1.560 nan 8.290 nan 0.000 0.527 110 T N -1.792 112.786 114.554 0.041 0.000 3.067 110 T HA 0.434 4.805 4.350 0.035 0.000 0.257 110 T C 2.144 176.874 174.700 0.051 0.000 1.105 110 T CA 1.517 63.641 62.100 0.041 0.000 1.104 110 T CB 0.390 69.282 68.868 0.039 0.000 0.925 110 T HN 2.213 nan 8.240 nan 0.000 0.498 111 G N 1.642 110.476 108.800 0.057 0.000 2.167 111 G HA2 -0.203 3.778 3.960 0.035 0.000 0.194 111 G HA3 -0.203 3.778 3.960 0.035 0.000 0.194 111 G C 0.555 175.480 174.900 0.041 0.000 1.027 111 G CA 0.153 45.295 45.100 0.069 0.000 0.717 111 G HN 0.499 nan 8.290 nan 0.000 0.501 112 K N -0.576 119.848 120.400 0.039 0.000 2.155 112 K HA -0.018 4.323 4.320 0.035 0.000 0.203 112 K C 2.537 179.091 176.600 -0.077 0.000 1.052 112 K CA 1.572 57.888 56.287 0.049 0.000 0.948 112 K CB -0.129 32.441 32.500 0.117 0.000 0.728 112 K HN 0.358 nan 8.250 nan 0.000 0.448 113 T N 1.110 115.558 114.554 -0.177 0.000 2.708 113 T HA -0.209 4.162 4.350 0.035 0.000 0.266 113 T C 2.100 176.357 174.700 -0.738 0.000 1.037 113 T CA 1.316 63.037 62.100 -0.631 0.000 1.146 113 T CB -0.569 68.130 68.868 -0.282 0.000 0.865 113 T HN 0.401 nan 8.240 nan 0.000 0.435 114 C N 1.493 120.603 119.300 -0.316 0.000 2.401 114 C HA -0.099 4.382 4.460 0.035 0.000 0.276 114 C C 2.701 177.528 174.990 -0.271 0.000 1.233 114 C CA 0.710 59.559 59.018 -0.282 0.000 1.753 114 C CB -1.378 26.318 27.740 -0.074 0.000 2.029 114 C HN 0.374 nan 8.230 nan 0.000 0.478 115 V N 1.771 121.585 119.914 -0.166 0.000 2.231 115 V HA -0.245 3.896 4.120 0.035 0.000 0.248 115 V C 2.265 178.338 176.094 -0.035 0.000 1.054 115 V CA 2.923 65.193 62.300 -0.051 0.000 1.015 115 V CB -1.122 30.722 31.823 0.035 0.000 0.638 115 V HN 0.742 nan 8.190 nan 0.000 0.444 116 F N -0.003 119.940 119.950 -0.012 0.000 2.456 116 F HA 0.086 4.632 4.527 0.032 0.000 0.298 116 F C 2.298 178.079 175.800 -0.032 0.000 1.104 116 F CA 1.033 59.023 58.000 -0.018 0.000 1.435 116 F CB -1.239 37.753 39.000 -0.012 0.000 1.078 116 F HN -0.010 nan 8.300 nan 0.000 0.546 117 S N 0.478 115.993 115.700 -0.309 0.000 2.368 117 S HA -0.144 4.347 4.470 0.035 0.000 0.224 117 S C 1.964 176.481 174.600 -0.138 0.000 1.029 117 S CA 1.759 59.844 58.200 -0.193 0.000 0.988 117 S CB -0.670 62.319 63.200 -0.352 0.000 0.838 117 S HN 0.532 nan 8.310 nan 0.000 0.462 118 T N 2.524 116.972 114.554 -0.177 0.000 2.777 118 T HA 0.096 4.468 4.350 0.035 0.000 0.266 118 T C 1.756 176.418 174.700 -0.063 0.000 1.040 118 T CA 0.889 62.896 62.100 -0.155 0.000 1.141 118 T CB -0.349 68.416 68.868 -0.172 0.000 0.868 118 T HN 0.285 nan 8.240 nan 0.000 0.444 119 I N 1.432 121.997 120.570 -0.009 0.000 2.163 119 I HA -0.209 3.982 4.170 0.035 0.000 0.243 119 I C 2.903 179.035 176.117 0.025 0.000 1.085 119 I CA 1.180 62.494 61.300 0.023 0.000 1.347 119 I CB -0.489 37.546 38.000 0.058 0.000 1.044 119 I HN 0.194 nan 8.210 nan 0.000 0.408 120 A N 0.977 123.826 122.820 0.048 0.000 1.858 120 A HA -0.174 4.167 4.320 0.035 0.000 0.216 120 A C 2.298 179.884 177.584 0.003 0.000 1.190 120 A CA 1.524 53.592 52.037 0.051 0.000 0.617 120 A CB -0.969 18.094 19.000 0.105 0.000 0.827 120 A HN 0.369 nan 8.150 nan 0.000 0.443 121 L N -0.776 120.427 121.223 -0.034 0.000 2.083 121 L HA -0.199 4.162 4.340 0.035 0.000 0.209 121 L C 2.337 179.168 176.870 -0.065 0.000 1.083 121 L CA 1.742 56.540 54.840 -0.070 0.000 0.752 121 L CB -0.536 41.458 42.059 -0.108 0.000 0.899 121 L HN 0.435 nan 8.230 nan 0.000 0.433 122 D N -0.594 119.774 120.400 -0.053 0.000 2.218 122 D HA -0.166 4.495 4.640 0.035 0.000 0.204 122 D C 2.218 178.502 176.300 -0.025 0.000 0.976 122 D CA 1.222 55.198 54.000 -0.040 0.000 0.853 122 D CB 0.186 40.969 40.800 -0.029 0.000 0.939 122 D HN 0.290 nan 8.370 nan 0.000 0.481 123 S N -0.845 114.846 115.700 -0.015 0.000 2.501 123 S HA 0.015 4.506 4.470 0.035 0.000 0.220 123 S C 0.754 175.350 174.600 -0.008 0.000 0.997 123 S CA -0.506 57.692 58.200 -0.003 0.000 0.919 123 S CB -0.175 63.033 63.200 0.013 0.000 0.778 123 S HN 0.175 nan 8.310 nan 0.000 0.523 124 L N 2.983 124.191 121.223 -0.026 0.000 2.453 124 L HA 0.338 4.699 4.340 0.035 0.000 0.272 124 L C -0.491 176.353 176.870 -0.042 0.000 1.182 124 L CA 0.020 54.837 54.840 -0.038 0.000 0.858 124 L CB 1.069 43.068 42.059 -0.099 0.000 1.120 124 L HN 0.114 nan 8.230 nan 0.000 0.474 125 V N 7.243 127.150 119.914 -0.011 0.000 2.304 125 V HA 0.051 4.192 4.120 0.035 0.000 0.262 125 V C 1.043 177.138 176.094 0.001 0.000 1.061 125 V CA -0.354 61.947 62.300 0.001 0.000 0.872 125 V CB 0.611 32.449 31.823 0.026 0.000 1.077 125 V HN 0.802 nan 8.190 nan 0.000 0.480 126 L N 4.730 125.915 121.223 -0.064 0.000 2.083 126 L HA -0.102 4.259 4.340 0.035 0.000 0.209 126 L C 2.565 179.494 176.870 0.098 0.000 1.083 126 L CA 1.842 56.606 54.840 -0.127 0.000 0.752 126 L CB -0.356 41.619 42.059 -0.140 0.000 0.899 126 L HN 0.790 nan 8.230 nan 0.000 0.433 127 E N -1.056 119.186 120.200 0.071 0.000 2.409 127 E HA -0.139 4.232 4.350 0.035 0.000 0.198 127 E C -0.193 176.469 176.600 0.103 0.000 1.024 127 E CA 0.302 56.753 56.400 0.084 0.000 0.861 127 E CB -0.755 28.971 29.700 0.043 0.000 0.788 127 E HN 0.461 nan 8.360 nan 0.000 0.521 128 N N 1.692 120.468 118.700 0.126 0.000 2.500 128 N HA 0.138 4.899 4.740 0.035 0.000 0.236 128 N C -0.904 174.678 175.510 0.120 0.000 1.022 128 N CA -0.398 52.713 53.050 0.101 0.000 0.935 128 N CB 1.069 39.602 38.487 0.077 0.000 1.147 128 N HN 0.050 nan 8.380 nan 0.000 0.512 129 L N 2.800 124.033 121.223 0.017 0.000 2.399 129 L HA 0.264 4.625 4.340 0.035 0.000 0.257 129 L C -0.219 176.581 176.870 -0.118 0.000 1.236 129 L CA -0.147 54.598 54.840 -0.158 0.000 1.144 129 L CB -1.320 40.654 42.059 -0.141 0.000 1.379 129 L HN 0.495 nan 8.230 nan 0.000 0.414 130 S N -0.254 115.404 115.700 -0.071 0.000 2.556 130 S HA 0.532 5.024 4.470 0.035 0.000 0.271 130 S C -0.260 174.350 174.600 0.016 0.000 1.135 130 S CA -0.803 57.384 58.200 -0.022 0.000 0.858 130 S CB 1.274 64.477 63.200 0.005 0.000 1.114 130 S HN 0.226 nan 8.310 nan 0.000 0.468 131 T N 2.736 117.299 114.554 0.016 0.000 2.743 131 T HA 0.235 4.606 4.350 0.035 0.000 0.290 131 T C 0.747 175.476 174.700 0.048 0.000 0.908 131 T CA -0.038 62.091 62.100 0.048 0.000 1.092 131 T CB 0.351 69.235 68.868 0.025 0.000 0.882 131 T HN 0.688 nan 8.240 nan 0.000 0.531 132 Q N 2.274 122.123 119.800 0.082 0.000 2.378 132 Q HA 0.320 4.681 4.340 0.035 0.000 0.216 132 Q C 0.162 176.199 176.000 0.062 0.000 0.892 132 Q CA 0.528 56.369 55.803 0.063 0.000 0.931 132 Q CB 0.616 29.401 28.738 0.078 0.000 1.086 132 Q HN 0.637 nan 8.270 nan 0.000 0.528 133 I N 1.038 121.660 120.570 0.086 0.000 2.533 133 I HA 0.307 4.498 4.170 0.035 0.000 0.290 133 I C -1.487 174.701 176.117 0.117 0.000 1.056 133 I CA -1.119 60.241 61.300 0.099 0.000 1.057 133 I CB 2.185 40.247 38.000 0.103 0.000 1.240 133 I HN -0.080 nan 8.210 nan 0.000 0.423 134 L N 7.983 129.291 121.223 0.142 0.000 2.356 134 L HA 0.665 5.026 4.340 0.035 0.000 0.277 134 L C -1.121 175.882 176.870 0.221 0.000 0.996 134 L CA -0.174 54.772 54.840 0.177 0.000 0.822 134 L CB 1.375 43.514 42.059 0.133 0.000 1.256 134 L HN 0.412 nan 8.230 nan 0.000 0.413 135 I N 6.093 126.755 120.570 0.153 0.000 2.436 135 I HA 0.404 4.595 4.170 0.035 0.000 0.289 135 I C -0.816 175.327 176.117 0.043 0.000 1.010 135 I CA -0.612 60.713 61.300 0.043 0.000 1.098 135 I CB 1.710 39.728 38.000 0.031 0.000 1.266 135 I HN 0.434 nan 8.210 nan 0.000 0.434 136 L N 5.601 126.798 121.223 -0.042 0.000 2.325 136 L HA 0.864 5.225 4.340 0.035 0.000 0.278 136 L C -0.026 176.797 176.870 -0.078 0.000 1.023 136 L CA -0.563 54.251 54.840 -0.042 0.000 0.811 136 L CB 1.836 43.869 42.059 -0.043 0.000 1.249 136 L HN 0.697 nan 8.230 nan 0.000 0.431 137 A N 3.479 126.265 122.820 -0.057 0.000 2.435 137 A HA 0.757 5.098 4.320 0.035 0.000 0.304 137 A C -2.299 175.259 177.584 -0.043 0.000 1.064 137 A CA -1.222 50.802 52.037 -0.021 0.000 0.727 137 A CB 1.699 20.717 19.000 0.029 0.000 1.284 137 A HN 0.525 nan 8.150 nan 0.000 0.415 138 P HA 0.043 nan 4.420 nan 0.000 0.231 138 P C 0.532 177.920 177.300 0.148 0.000 1.168 138 P CA 1.291 64.463 63.100 0.120 0.000 0.779 138 P CB 0.131 31.944 31.700 0.188 0.000 0.844 139 T N -4.477 110.131 114.554 0.090 0.000 2.896 139 T HA 0.440 4.811 4.350 0.035 0.000 0.297 139 T C 1.067 175.800 174.700 0.055 0.000 1.108 139 T CA -0.901 61.252 62.100 0.088 0.000 1.004 139 T CB 2.159 71.079 68.868 0.087 0.000 1.159 139 T HN -0.222 nan 8.240 nan 0.000 0.499 140 R N 0.572 121.103 120.500 0.050 0.000 2.096 140 R HA -0.148 4.213 4.340 0.035 0.000 0.240 140 R C 2.287 178.606 176.300 0.033 0.000 1.139 140 R CA 2.139 58.259 56.100 0.033 0.000 0.952 140 R CB -0.389 29.929 30.300 0.030 0.000 0.854 140 R HN 0.877 nan 8.270 nan 0.000 0.436 141 E N 0.853 121.077 120.200 0.040 0.000 2.077 141 E HA -0.187 4.184 4.350 0.035 0.000 0.193 141 E C 1.960 178.593 176.600 0.054 0.000 0.989 141 E CA 1.155 57.580 56.400 0.041 0.000 0.800 141 E CB -0.016 29.709 29.700 0.042 0.000 0.746 141 E HN 0.309 nan 8.360 nan 0.000 0.452 142 I N 0.832 121.441 120.570 0.065 0.000 2.226 142 I HA -0.258 3.933 4.170 0.035 0.000 0.245 142 I C 2.557 178.729 176.117 0.092 0.000 1.100 142 I CA 0.932 62.282 61.300 0.083 0.000 1.374 142 I CB -0.329 37.725 38.000 0.089 0.000 1.057 142 I HN 0.181 nan 8.210 nan 0.000 0.413 143 A N 0.424 123.288 122.820 0.073 0.000 1.908 143 A HA -0.174 4.167 4.320 0.035 0.000 0.218 143 A C 2.419 180.057 177.584 0.089 0.000 1.181 143 A CA 1.988 54.072 52.037 0.078 0.000 0.627 143 A CB -0.973 18.054 19.000 0.046 0.000 0.818 143 A HN 0.257 nan 8.150 nan 0.000 0.445 144 V N -0.252 119.697 119.914 0.059 0.000 2.453 144 V HA -0.283 3.858 4.120 0.035 0.000 0.247 144 V C 2.586 178.746 176.094 0.110 0.000 1.048 144 V CA 2.068 64.403 62.300 0.059 0.000 1.049 144 V CB -0.910 30.920 31.823 0.012 0.000 0.672 144 V HN 0.635 nan 8.190 nan 0.000 0.457 145 Q N -0.259 119.596 119.800 0.092 0.000 2.077 145 Q HA -0.218 4.143 4.340 0.035 0.000 0.206 145 Q C 2.254 178.314 176.000 0.100 0.000 0.989 145 Q CA 2.082 57.939 55.803 0.089 0.000 0.853 145 Q CB -0.308 28.478 28.738 0.080 0.000 0.907 145 Q HN 0.581 nan 8.270 nan 0.000 0.418 146 I N 0.052 120.703 120.570 0.135 0.000 2.179 146 I HA -0.324 3.867 4.170 0.035 0.000 0.242 146 I C 2.651 178.841 176.117 0.122 0.000 1.088 146 I CA 1.327 62.721 61.300 0.156 0.000 1.357 146 I CB -0.601 37.555 38.000 0.260 0.000 1.051 146 I HN 0.389 nan 8.210 nan 0.000 0.409 147 H N 1.079 120.175 119.070 0.044 0.000 2.352 147 H HA -0.161 4.415 4.556 0.034 0.000 0.299 147 H C 2.285 177.608 175.328 -0.007 0.000 1.097 147 H CA 2.108 58.160 56.048 0.006 0.000 1.311 147 H CB 0.157 29.910 29.762 -0.016 0.000 1.377 147 H HN 0.231 nan 8.280 nan 0.000 0.504 148 S N -0.181 115.565 115.700 0.077 0.000 2.368 148 S HA -0.103 4.388 4.470 0.035 0.000 0.225 148 S C 2.516 177.093 174.600 -0.039 0.000 1.030 148 S CA 1.144 59.355 58.200 0.018 0.000 0.999 148 S CB -0.293 62.948 63.200 0.068 0.000 0.844 148 S HN 0.234 nan 8.310 nan 0.000 0.459 149 V N 2.027 121.928 119.914 -0.021 0.000 2.307 149 V HA -0.136 4.005 4.120 0.035 0.000 0.245 149 V C 2.075 178.107 176.094 -0.104 0.000 1.045 149 V CA 1.472 63.754 62.300 -0.030 0.000 1.024 149 V CB -0.644 31.154 31.823 -0.041 0.000 0.651 149 V HN 0.436 nan 8.190 nan 0.000 0.449 150 I N 0.055 120.548 120.570 -0.128 0.000 2.226 150 I HA -0.246 3.945 4.170 0.035 0.000 0.245 150 I C 2.575 178.581 176.117 -0.184 0.000 1.100 150 I CA 1.866 63.075 61.300 -0.152 0.000 1.374 150 I CB -0.672 37.263 38.000 -0.109 0.000 1.057 150 I HN 0.324 nan 8.210 nan 0.000 0.413 151 T N 0.822 115.222 114.554 -0.256 0.000 2.684 151 T HA -0.207 4.164 4.350 0.035 0.000 0.267 151 T C 2.039 176.656 174.700 -0.139 0.000 1.036 151 T CA 1.602 63.551 62.100 -0.250 0.000 1.148 151 T CB -0.344 68.317 68.868 -0.345 0.000 0.863 151 T HN 0.496 nan 8.240 nan 0.000 0.436 152 A N 1.092 123.853 122.820 -0.097 0.000 1.858 152 A HA 0.004 4.345 4.320 0.035 0.000 0.216 152 A C 2.281 179.836 177.584 -0.048 0.000 1.190 152 A CA 1.270 53.286 52.037 -0.036 0.000 0.617 152 A CB -0.766 18.254 19.000 0.034 0.000 0.827 152 A HN 0.528 nan 8.150 nan 0.000 0.443 153 I N -0.249 120.258 120.570 -0.104 0.000 2.493 153 I HA -0.136 4.055 4.170 0.035 0.000 0.254 153 I C 2.255 178.278 176.117 -0.156 0.000 1.160 153 I CA 0.989 62.177 61.300 -0.186 0.000 1.445 153 I CB -0.272 37.519 38.000 -0.349 0.000 1.086 153 I HN 0.397 nan 8.210 nan 0.000 0.433 154 G N 0.266 108.984 108.800 -0.136 0.000 3.088 154 G HA2 -0.045 3.936 3.960 0.035 0.000 0.212 154 G HA3 -0.045 3.936 3.960 0.035 0.000 0.212 154 G C 1.370 176.215 174.900 -0.093 0.000 1.173 154 G CA -0.188 44.840 45.100 -0.120 0.000 0.779 154 G HN 0.219 nan 8.290 nan 0.000 0.540 155 I N 0.110 120.634 120.570 -0.078 0.000 2.567 155 I HA -0.025 4.166 4.170 0.035 0.000 0.257 155 I C 1.622 177.711 176.117 -0.046 0.000 1.184 155 I CA 1.020 62.287 61.300 -0.055 0.000 1.451 155 I CB 0.299 38.275 38.000 -0.040 0.000 1.089 155 I HN -0.092 nan 8.210 nan 0.000 0.441 156 K N -0.139 120.230 120.400 -0.052 0.000 2.387 156 K HA 0.257 4.599 4.320 0.035 0.000 0.198 156 K C 0.048 176.621 176.600 -0.046 0.000 1.022 156 K CA 0.213 56.474 56.287 -0.043 0.000 1.128 156 K CB -0.114 32.360 32.500 -0.043 0.000 0.853 156 K HN 0.316 nan 8.250 nan 0.000 0.523 157 M N 3.311 122.877 119.600 -0.057 0.000 2.289 157 M HA 0.066 4.567 4.480 0.035 0.000 0.354 157 M C 0.089 176.364 176.300 -0.043 0.000 1.210 157 M CA -0.499 54.764 55.300 -0.062 0.000 1.174 157 M CB 0.922 33.465 32.600 -0.095 0.000 1.297 157 M HN -0.033 nan 8.290 nan 0.000 0.423 158 E N 2.163 122.348 120.200 -0.024 0.000 2.415 158 E HA 0.093 4.464 4.350 0.035 0.000 0.263 158 E C 0.863 177.475 176.600 0.019 0.000 0.995 158 E CA 0.734 57.133 56.400 -0.002 0.000 0.915 158 E CB 0.419 30.120 29.700 0.002 0.000 0.951 158 E HN 0.906 nan 8.360 nan 0.000 0.449 159 G N 2.421 111.247 108.800 0.042 0.000 2.162 159 G HA2 -0.324 3.657 3.960 0.035 0.000 0.260 159 G HA3 -0.324 3.657 3.960 0.035 0.000 0.260 159 G C 0.122 175.124 174.900 0.170 0.000 0.976 159 G CA 0.221 45.379 45.100 0.095 0.000 0.655 159 G HN 0.643 nan 8.290 nan 0.000 0.533 160 L N 1.106 122.376 121.223 0.078 0.000 2.540 160 L HA 0.457 4.819 4.340 0.035 0.000 0.276 160 L C -0.036 176.938 176.870 0.173 0.000 1.212 160 L CA 0.308 55.195 54.840 0.078 0.000 0.893 160 L CB 0.454 42.480 42.059 -0.055 0.000 1.138 160 L HN 0.186 nan 8.230 nan 0.000 0.491 161 E N 5.498 125.923 120.200 0.375 0.000 2.186 161 E HA 0.246 4.617 4.350 0.035 0.000 0.255 161 E C -1.347 175.295 176.600 0.069 0.000 0.881 161 E CA -0.247 56.271 56.400 0.196 0.000 0.752 161 E CB 1.418 31.264 29.700 0.243 0.000 1.176 161 E HN 0.697 nan 8.360 nan 0.000 0.421 162 C N 5.472 124.623 119.300 -0.248 0.000 2.396 162 C HA 0.572 5.053 4.460 0.035 0.000 0.321 162 C C -0.895 173.864 174.990 -0.386 0.000 1.233 162 C CA -0.342 58.585 59.018 -0.152 0.000 1.440 162 C CB 0.165 27.845 27.740 -0.100 0.000 2.110 162 C HN 0.691 nan 8.230 nan 0.000 0.473 163 H N 3.489 122.672 119.070 0.189 0.000 2.851 163 H HA 0.509 5.083 4.556 0.030 0.000 0.372 163 H C -0.925 174.208 175.328 -0.325 0.000 1.158 163 H CA -0.340 55.651 56.048 -0.095 0.000 1.159 163 H CB 2.159 31.814 29.762 -0.179 0.000 1.757 163 H HN 0.498 nan 8.280 nan 0.000 0.546 164 V N 3.571 123.213 119.914 -0.453 0.000 2.394 164 V HA 0.219 4.361 4.120 0.035 0.000 0.282 164 V C -0.578 175.106 176.094 -0.683 0.000 1.031 164 V CA -0.417 61.646 62.300 -0.396 0.000 0.881 164 V CB 0.513 32.163 31.823 -0.289 0.000 0.982 164 V HN 0.459 nan 8.190 nan 0.000 0.451 165 F N 6.429 126.401 119.950 0.037 0.000 2.366 165 F HA 0.686 5.232 4.527 0.032 0.000 0.366 165 F C 0.187 175.992 175.800 0.008 0.000 1.096 165 F CA -0.580 57.437 58.000 0.027 0.000 1.060 165 F CB 0.975 39.999 39.000 0.040 0.000 1.282 165 F HN 0.384 nan 8.300 nan 0.000 0.450 166 I N -1.034 119.593 120.570 0.095 0.000 3.174 166 I HA 0.940 5.131 4.170 0.035 0.000 0.313 166 I C 0.346 176.497 176.117 0.056 0.000 1.155 166 I CA -1.470 59.865 61.300 0.058 0.000 0.977 166 I CB 1.669 39.680 38.000 0.017 0.000 1.248 166 I HN 0.481 nan 8.210 nan 0.000 0.453 167 G N 0.346 109.173 108.800 0.046 0.000 2.554 167 G HA2 0.422 4.403 3.960 0.035 0.000 0.238 167 G HA3 0.422 4.403 3.960 0.035 0.000 0.238 167 G C 0.837 175.756 174.900 0.031 0.000 1.259 167 G CA 0.268 45.393 45.100 0.042 0.000 0.843 167 G HN 1.796 nan 8.290 nan 0.000 0.582 168 G N -0.332 108.486 108.800 0.029 0.000 2.232 168 G HA2 -0.217 3.764 3.960 0.035 0.000 0.226 168 G HA3 -0.217 3.764 3.960 0.035 0.000 0.226 168 G C 0.539 175.450 174.900 0.019 0.000 0.996 168 G CA 0.551 45.664 45.100 0.021 0.000 0.626 168 G HN 1.068 nan 8.290 nan 0.000 0.509 169 T N 3.364 117.933 114.554 0.026 0.000 2.837 169 T HA 0.571 4.942 4.350 0.035 0.000 0.285 169 T C -2.233 172.493 174.700 0.044 0.000 0.984 169 T CA -0.746 61.371 62.100 0.027 0.000 1.049 169 T CB 1.962 70.844 68.868 0.023 0.000 0.947 169 T HN 0.095 nan 8.240 nan 0.000 0.472 170 P HA 0.162 nan 4.420 nan 0.000 0.266 170 P C 0.765 178.110 177.300 0.076 0.000 1.195 170 P CA -0.142 62.986 63.100 0.047 0.000 0.768 170 P CB 0.485 32.204 31.700 0.032 0.000 0.838 171 L N 1.650 122.933 121.223 0.101 0.000 2.131 171 L HA -0.220 4.141 4.340 0.035 0.000 0.210 171 L C 2.332 179.304 176.870 0.170 0.000 1.092 171 L CA 1.931 56.875 54.840 0.173 0.000 0.759 171 L CB -0.779 41.398 42.059 0.197 0.000 0.903 171 L HN 0.467 nan 8.230 nan 0.000 0.435 172 S N -0.830 114.924 115.700 0.090 0.000 2.382 172 S HA -0.241 4.250 4.470 0.035 0.000 0.228 172 S C 1.848 176.426 174.600 -0.038 0.000 1.027 172 S CA 0.964 59.161 58.200 -0.006 0.000 0.991 172 S CB -0.352 62.846 63.200 -0.004 0.000 0.823 172 S HN 0.512 nan 8.310 nan 0.000 0.469 173 Q N 0.834 120.639 119.800 0.007 0.000 2.083 173 Q HA -0.084 4.277 4.340 0.035 0.000 0.198 173 Q C 1.624 177.644 176.000 0.034 0.000 0.969 173 Q CA 1.344 57.148 55.803 0.002 0.000 0.838 173 Q CB -0.301 28.441 28.738 0.007 0.000 0.900 173 Q HN 0.541 nan 8.270 nan 0.000 0.436 174 D N 1.007 121.473 120.400 0.111 0.000 2.117 174 D HA -0.157 4.504 4.640 0.035 0.000 0.197 174 D C 1.681 178.049 176.300 0.113 0.000 0.987 174 D CA 1.083 55.232 54.000 0.248 0.000 0.829 174 D CB -0.117 40.880 40.800 0.328 0.000 0.961 174 D HN 0.143 nan 8.370 nan 0.000 0.460 175 K N 0.224 120.593 120.400 -0.052 0.000 2.044 175 K HA -0.149 4.192 4.320 0.035 0.000 0.210 175 K C 1.868 178.355 176.600 -0.189 0.000 1.049 175 K CA 1.658 57.756 56.287 -0.316 0.000 0.927 175 K CB -0.085 31.907 32.500 -0.847 0.000 0.713 175 K HN 0.029 nan 8.250 nan 0.000 0.443 176 T N 0.757 115.230 114.554 -0.135 0.000 2.746 176 T HA -0.095 4.277 4.350 0.035 0.000 0.267 176 T C 1.825 176.478 174.700 -0.077 0.000 1.039 176 T CA 1.370 63.409 62.100 -0.102 0.000 1.142 176 T CB -0.157 68.661 68.868 -0.083 0.000 0.866 176 T HN 0.340 nan 8.240 nan 0.000 0.444 177 R N 0.496 120.967 120.500 -0.048 0.000 2.115 177 R HA 0.110 4.471 4.340 0.035 0.000 0.230 177 R C 2.249 178.543 176.300 -0.010 0.000 1.111 177 R CA 0.856 56.900 56.100 -0.094 0.000 0.976 177 R CB -0.438 29.807 30.300 -0.092 0.000 0.870 177 R HN 0.337 nan 8.270 nan 0.000 0.445 178 L N 0.822 122.080 121.223 0.057 0.000 2.465 178 L HA -0.091 4.270 4.340 0.035 0.000 0.224 178 L C 1.750 178.609 176.870 -0.019 0.000 1.145 178 L CA 1.005 55.861 54.840 0.025 0.000 0.834 178 L CB -0.087 41.922 42.059 -0.083 0.000 0.944 178 L HN 0.096 nan 8.230 nan 0.000 0.451 179 K N 0.356 120.729 120.400 -0.044 0.000 2.362 179 K HA -0.061 4.280 4.320 0.035 0.000 0.200 179 K C 0.197 176.769 176.600 -0.046 0.000 1.046 179 K CA 0.883 57.140 56.287 -0.051 0.000 0.952 179 K CB 0.071 32.534 32.500 -0.062 0.000 0.753 179 K HN 0.192 nan 8.250 nan 0.000 0.466 180 K N 0.622 120.999 120.400 -0.037 0.000 2.752 180 K HA 0.215 4.556 4.320 0.035 0.000 0.199 180 K C -1.664 174.954 176.600 0.029 0.000 1.069 180 K CA -0.335 55.930 56.287 -0.037 0.000 1.033 180 K CB 1.493 33.981 32.500 -0.021 0.000 1.229 180 K HN -0.020 nan 8.250 nan 0.000 0.572 181 C N 1.684 120.988 119.300 0.006 0.000 2.789 181 C HA 0.321 4.802 4.460 0.035 0.000 0.367 181 C C 0.963 175.989 174.990 0.061 0.000 1.062 181 C CA -0.470 58.647 59.018 0.165 0.000 1.297 181 C CB -0.270 27.639 27.740 0.281 0.000 1.794 181 C HN 0.979 nan 8.230 nan 0.000 0.474 182 H N 3.073 122.226 119.070 0.140 0.000 2.372 182 H HA 0.293 4.852 4.556 0.004 0.000 0.301 182 H C 0.277 175.662 175.328 0.094 0.000 1.065 182 H CA 1.418 57.519 56.048 0.088 0.000 1.364 182 H CB 0.275 30.070 29.762 0.055 0.000 1.406 182 H HN 0.566 nan 8.280 nan 0.000 0.521 183 I N 0.758 121.479 120.570 0.253 0.000 2.468 183 I HA 0.409 4.600 4.170 0.035 0.000 0.285 183 I C -0.787 175.481 176.117 0.252 0.000 1.039 183 I CA -0.940 60.480 61.300 0.200 0.000 1.074 183 I CB 2.034 40.122 38.000 0.147 0.000 1.228 183 I HN 0.043 nan 8.210 nan 0.000 0.436 184 A N 6.753 129.729 122.820 0.261 0.000 2.274 184 A HA 0.772 5.113 4.320 0.035 0.000 0.309 184 A C -0.530 177.241 177.584 0.312 0.000 1.226 184 A CA -0.433 51.835 52.037 0.385 0.000 0.853 184 A CB 0.854 20.001 19.000 0.245 0.000 1.146 184 A HN 0.460 nan 8.150 nan 0.000 0.518 185 V N 2.362 122.482 119.914 0.342 0.000 2.448 185 V HA 0.851 4.992 4.120 0.035 0.000 0.295 185 V C 0.632 176.868 176.094 0.236 0.000 1.025 185 V CA 0.372 62.809 62.300 0.228 0.000 0.859 185 V CB 1.203 33.136 31.823 0.183 0.000 0.988 185 V HN 1.375 nan 8.190 nan 0.000 0.431 186 G N 2.641 111.543 108.800 0.170 0.000 2.548 186 G HA2 0.601 4.582 3.960 0.035 0.000 0.301 186 G HA3 0.601 4.582 3.960 0.035 0.000 0.301 186 G C -0.800 174.115 174.900 0.025 0.000 1.349 186 G CA -0.133 45.048 45.100 0.135 0.000 0.792 186 G HN 0.811 nan 8.290 nan 0.000 0.481 187 S N -0.046 115.640 115.700 -0.024 0.000 2.610 187 S HA 0.535 5.026 4.470 0.035 0.000 0.273 187 S C -1.828 172.635 174.600 -0.229 0.000 1.274 187 S CA -1.037 57.052 58.200 -0.185 0.000 1.023 187 S CB 2.245 65.338 63.200 -0.179 0.000 0.962 187 S HN 0.245 nan 8.310 nan 0.000 0.523 188 P HA -0.027 nan 4.420 nan 0.000 0.216 188 P C 1.712 178.936 177.300 -0.127 0.000 1.150 188 P CA 1.567 64.502 63.100 -0.276 0.000 0.837 188 P CB -0.368 31.096 31.700 -0.392 0.000 0.786 189 G N -0.140 108.593 108.800 -0.112 0.000 2.421 189 G HA2 -0.270 3.711 3.960 0.035 0.000 0.216 189 G HA3 -0.270 3.711 3.960 0.035 0.000 0.216 189 G C 1.848 176.727 174.900 -0.035 0.000 1.171 189 G CA 0.748 45.851 45.100 0.005 0.000 0.775 189 G HN 0.163 nan 8.290 nan 0.000 0.543 190 R N 0.522 121.010 120.500 -0.021 0.000 2.075 190 R HA 0.048 4.409 4.340 0.035 0.000 0.232 190 R C 2.429 178.719 176.300 -0.017 0.000 1.126 190 R CA 0.903 57.005 56.100 0.002 0.000 0.963 190 R CB -0.702 29.634 30.300 0.058 0.000 0.858 190 R HN 0.301 nan 8.270 nan 0.000 0.435 191 I N 1.265 121.827 120.570 -0.015 0.000 2.226 191 I HA -0.251 3.940 4.170 0.035 0.000 0.245 191 I C 2.252 178.342 176.117 -0.046 0.000 1.100 191 I CA 1.552 62.835 61.300 -0.028 0.000 1.374 191 I CB -1.070 36.938 38.000 0.013 0.000 1.057 191 I HN 0.335 nan 8.210 nan 0.000 0.413 192 K N 0.927 121.290 120.400 -0.063 0.000 2.032 192 K HA -0.270 4.071 4.320 0.035 0.000 0.209 192 K C 2.196 178.625 176.600 -0.284 0.000 1.048 192 K CA 1.835 58.016 56.287 -0.176 0.000 0.927 192 K CB -0.168 32.162 32.500 -0.282 0.000 0.712 192 K HN 0.293 nan 8.250 nan 0.000 0.441 193 Q N 0.506 120.174 119.800 -0.219 0.000 2.096 193 Q HA -0.161 4.200 4.340 0.035 0.000 0.204 193 Q C 2.130 178.005 176.000 -0.209 0.000 0.982 193 Q CA 1.658 57.331 55.803 -0.217 0.000 0.850 193 Q CB -0.060 28.590 28.738 -0.146 0.000 0.901 193 Q HN 0.408 nan 8.270 nan 0.000 0.422 194 L N 0.027 121.159 121.223 -0.151 0.000 2.093 194 L HA -0.160 4.201 4.340 0.035 0.000 0.208 194 L C 2.297 179.100 176.870 -0.113 0.000 1.085 194 L CA 0.752 55.508 54.840 -0.141 0.000 0.755 194 L CB -0.271 41.711 42.059 -0.127 0.000 0.904 194 L HN 0.306 nan 8.230 nan 0.000 0.435 195 I N -0.422 120.116 120.570 -0.054 0.000 2.233 195 I HA -0.237 3.954 4.170 0.035 0.000 0.243 195 I C 2.413 178.580 176.117 0.082 0.000 1.093 195 I CA 1.179 62.509 61.300 0.051 0.000 1.380 195 I CB -0.291 37.825 38.000 0.193 0.000 1.067 195 I HN 0.244 nan 8.210 nan 0.000 0.413 196 E N 0.875 121.089 120.200 0.024 0.000 2.130 196 E HA -0.228 4.143 4.350 0.035 0.000 0.196 196 E C 2.138 178.686 176.600 -0.088 0.000 0.998 196 E CA 1.243 57.643 56.400 0.000 0.000 0.806 196 E CB -0.153 29.426 29.700 -0.203 0.000 0.738 196 E HN 0.484 nan 8.360 nan 0.000 0.459 197 L N 0.319 121.399 121.223 -0.239 0.000 2.552 197 L HA -0.047 4.315 4.340 0.035 0.000 0.227 197 L C 0.478 177.216 176.870 -0.220 0.000 1.146 197 L CA 0.181 54.778 54.840 -0.405 0.000 0.858 197 L CB -0.050 41.387 42.059 -1.036 0.000 0.969 197 L HN 0.119 nan 8.230 nan 0.000 0.451 198 D N -2.293 118.067 120.400 -0.066 0.000 2.911 198 D HA -0.264 4.397 4.640 0.035 0.000 0.227 198 D C 0.839 177.254 176.300 0.192 0.000 1.164 198 D CA 0.614 54.645 54.000 0.051 0.000 0.782 198 D CB -0.779 40.053 40.800 0.053 0.000 1.094 198 D HN 0.253 nan 8.370 nan 0.000 0.425 199 Y N -0.590 119.679 120.300 -0.052 0.000 2.286 199 Y HA 0.211 4.781 4.550 0.034 0.000 0.293 199 Y C 1.459 177.294 175.900 -0.108 0.000 1.124 199 Y CA 0.395 58.451 58.100 -0.073 0.000 1.178 199 Y CB -0.141 38.271 38.460 -0.079 0.000 1.010 199 Y HN 0.263 nan 8.280 nan 0.000 0.536 200 L N 2.134 123.377 121.223 0.035 0.000 2.283 200 L HA 0.313 4.674 4.340 0.035 0.000 0.281 200 L C -0.347 176.505 176.870 -0.029 0.000 1.033 200 L CA -0.541 54.264 54.840 -0.059 0.000 0.848 200 L CB -0.060 41.913 42.059 -0.143 0.000 1.226 200 L HN -0.027 nan 8.230 nan 0.000 0.429 201 N N 6.781 125.468 118.700 -0.022 0.000 2.420 201 N HA 0.250 5.011 4.740 0.035 0.000 0.262 201 N C -1.951 173.529 175.510 -0.050 0.000 1.144 201 N CA -1.215 51.819 53.050 -0.027 0.000 0.952 201 N CB 1.479 39.955 38.487 -0.019 0.000 1.081 201 N HN 0.468 nan 8.380 nan 0.000 0.480 202 P HA 0.144 nan 4.420 nan 0.000 0.257 202 P C 1.097 178.338 177.300 -0.098 0.000 1.281 202 P CA 0.011 63.050 63.100 -0.101 0.000 0.826 202 P CB 0.030 31.644 31.700 -0.144 0.000 1.237 203 G N 0.846 109.601 108.800 -0.075 0.000 2.485 203 G HA2 -0.207 3.774 3.960 0.035 0.000 0.221 203 G HA3 -0.207 3.774 3.960 0.035 0.000 0.221 203 G C 1.390 176.258 174.900 -0.054 0.000 1.115 203 G CA 0.602 45.662 45.100 -0.066 0.000 0.751 203 G HN 0.298 nan 8.290 nan 0.000 0.567 204 S N -0.197 115.478 115.700 -0.042 0.000 2.540 204 S HA 0.326 4.817 4.470 0.035 0.000 0.218 204 S C 0.664 175.252 174.600 -0.021 0.000 0.977 204 S CA -0.559 57.626 58.200 -0.025 0.000 0.918 204 S CB 0.218 63.414 63.200 -0.007 0.000 0.806 204 S HN 0.267 nan 8.310 nan 0.000 0.496 205 I N 3.188 123.731 120.570 -0.044 0.000 2.517 205 I HA 0.096 4.287 4.170 0.035 0.000 0.285 205 I C 1.373 177.469 176.117 -0.036 0.000 1.106 205 I CA 0.087 61.363 61.300 -0.040 0.000 1.402 205 I CB 0.734 38.682 38.000 -0.087 0.000 1.399 205 I HN 0.250 nan 8.210 nan 0.000 0.535 206 R N 5.296 125.795 120.500 -0.001 0.000 2.446 206 R HA 0.381 4.742 4.340 0.035 0.000 0.254 206 R C -0.563 175.760 176.300 0.038 0.000 0.918 206 R CA -0.307 55.798 56.100 0.008 0.000 1.069 206 R CB 0.447 30.754 30.300 0.011 0.000 1.194 206 R HN 0.434 nan 8.270 nan 0.000 0.534 207 L N 0.949 122.209 121.223 0.063 0.000 2.439 207 L HA 0.526 4.887 4.340 0.035 0.000 0.270 207 L C -1.958 175.017 176.870 0.175 0.000 0.972 207 L CA -1.110 53.788 54.840 0.098 0.000 0.836 207 L CB 1.949 44.052 42.059 0.075 0.000 1.255 207 L HN 0.072 nan 8.230 nan 0.000 0.404 208 F N 6.591 126.527 119.950 -0.024 0.000 2.460 208 F HA 0.694 5.242 4.527 0.035 0.000 0.341 208 F C -1.143 174.616 175.800 -0.068 0.000 1.130 208 F CA -1.319 56.656 58.000 -0.042 0.000 0.962 208 F CB 1.141 40.119 39.000 -0.038 0.000 1.171 208 F HN 0.325 nan 8.300 nan 0.000 0.436 209 I N 7.138 127.585 120.570 -0.205 0.000 2.406 209 I HA 0.340 4.531 4.170 0.035 0.000 0.290 209 I C -1.003 174.801 176.117 -0.523 0.000 0.999 209 I CA -0.747 60.324 61.300 -0.381 0.000 1.124 209 I CB 1.975 39.745 38.000 -0.383 0.000 1.289 209 I HN 0.400 nan 8.210 nan 0.000 0.441 210 L N 5.340 126.258 121.223 -0.508 0.000 2.277 210 L HA 0.400 4.761 4.340 0.035 0.000 0.284 210 L C -0.585 176.103 176.870 -0.304 0.000 1.028 210 L CA -0.465 54.144 54.840 -0.385 0.000 0.835 210 L CB 0.929 42.795 42.059 -0.322 0.000 1.215 210 L HN 0.522 nan 8.230 nan 0.000 0.425 211 D N 3.563 123.789 120.400 -0.290 0.000 2.210 211 D HA 0.133 4.794 4.640 0.035 0.000 0.249 211 D C 0.038 176.329 176.300 -0.015 0.000 1.078 211 D CA 0.063 53.955 54.000 -0.180 0.000 0.875 211 D CB 0.840 41.557 40.800 -0.138 0.000 1.175 211 D HN 0.504 nan 8.370 nan 0.000 0.440 212 E N 1.713 121.945 120.200 0.053 0.000 2.230 212 E HA -0.266 4.105 4.350 0.035 0.000 0.206 212 E C 0.353 177.009 176.600 0.093 0.000 1.309 212 E CA 0.401 56.854 56.400 0.088 0.000 0.697 212 E CB -1.356 28.406 29.700 0.103 0.000 1.146 212 E HN 0.519 nan 8.360 nan 0.000 0.363 213 A N 1.466 124.332 122.820 0.077 0.000 2.015 213 A HA -0.234 4.107 4.320 0.035 0.000 0.219 213 A C 1.867 179.556 177.584 0.175 0.000 1.163 213 A CA 1.828 53.922 52.037 0.094 0.000 0.646 213 A CB -0.153 18.885 19.000 0.063 0.000 0.806 213 A HN 0.556 nan 8.150 nan 0.000 0.448 214 D N 0.634 121.141 120.400 0.178 0.000 2.092 214 D HA -0.228 4.433 4.640 0.035 0.000 0.193 214 D C 1.608 178.121 176.300 0.354 0.000 0.994 214 D CA 1.873 56.040 54.000 0.278 0.000 0.828 214 D CB -0.685 40.228 40.800 0.189 0.000 0.963 214 D HN 0.487 nan 8.370 nan 0.000 0.450 215 K N -0.060 120.476 120.400 0.227 0.000 2.147 215 K HA 0.025 4.366 4.320 0.035 0.000 0.205 215 K C 2.430 179.150 176.600 0.200 0.000 1.049 215 K CA 0.600 56.997 56.287 0.184 0.000 0.936 215 K CB -0.155 32.436 32.500 0.151 0.000 0.722 215 K HN 0.197 nan 8.250 nan 0.000 0.446 216 L N 0.416 121.773 121.223 0.224 0.000 2.141 216 L HA -0.131 4.230 4.340 0.035 0.000 0.209 216 L C 1.802 178.834 176.870 0.271 0.000 1.094 216 L CA 1.059 56.067 54.840 0.280 0.000 0.763 216 L CB -0.032 42.136 42.059 0.182 0.000 0.908 216 L HN 0.163 nan 8.230 nan 0.000 0.437 217 L N -0.997 120.377 121.223 0.251 0.000 2.766 217 L HA 0.126 4.487 4.340 0.035 0.000 0.242 217 L C 0.964 177.880 176.870 0.076 0.000 1.136 217 L CA -0.352 54.631 54.840 0.238 0.000 0.933 217 L CB 0.082 42.332 42.059 0.319 0.000 1.241 217 L HN 0.236 nan 8.230 nan 0.000 0.522 218 E N 0.835 120.962 120.200 -0.122 0.000 2.392 218 E HA 0.013 4.384 4.350 0.035 0.000 0.256 218 E C -0.091 176.236 176.600 -0.453 0.000 1.145 218 E CA -0.647 55.303 56.400 -0.750 0.000 0.929 218 E CB 0.710 30.076 29.700 -0.557 0.000 0.998 218 E HN 0.103 nan 8.360 nan 0.000 0.442 219 E N 0.138 120.033 120.200 -0.510 0.000 2.502 219 E HA 0.027 4.398 4.350 0.035 0.000 0.261 219 E C 0.586 177.055 176.600 -0.219 0.000 0.974 219 E CA 1.033 57.262 56.400 -0.286 0.000 0.936 219 E CB -0.118 29.438 29.700 -0.241 0.000 0.926 219 E HN 0.813 nan 8.360 nan 0.000 0.459 220 G N 2.677 111.371 108.800 -0.177 0.000 2.179 220 G HA2 -0.311 3.670 3.960 0.035 0.000 0.260 220 G HA3 -0.311 3.670 3.960 0.035 0.000 0.260 220 G C 0.424 175.171 174.900 -0.254 0.000 0.977 220 G CA 0.513 45.506 45.100 -0.178 0.000 0.641 220 G HN 0.619 nan 8.290 nan 0.000 0.533 221 S N -1.568 113.972 115.700 -0.268 0.000 3.884 221 S HA 0.767 5.258 4.470 0.035 0.000 0.212 221 S C 0.497 174.825 174.600 -0.452 0.000 1.037 221 S CA 0.034 57.977 58.200 -0.429 0.000 1.611 221 S CB 0.319 63.410 63.200 -0.181 0.000 0.898 221 S HN 0.344 nan 8.310 nan 0.000 0.672 222 F N 1.533 121.503 119.950 0.033 0.000 2.750 222 F HA 0.446 4.995 4.527 0.037 0.000 0.297 222 F C 1.788 177.644 175.800 0.093 0.000 1.138 222 F CA -0.412 57.622 58.000 0.057 0.000 1.346 222 F CB -0.097 38.942 39.000 0.064 0.000 0.965 222 F HN 0.497 nan 8.300 nan 0.000 0.514 223 Q N 0.731 120.650 119.800 0.200 0.000 2.096 223 Q HA -0.200 4.161 4.340 0.035 0.000 0.204 223 Q C 1.850 177.984 176.000 0.223 0.000 0.982 223 Q CA 1.846 57.775 55.803 0.209 0.000 0.850 223 Q CB 0.193 29.012 28.738 0.135 0.000 0.901 223 Q HN 0.277 nan 8.270 nan 0.000 0.422 224 E N 0.374 120.678 120.200 0.174 0.000 2.077 224 E HA -0.201 4.170 4.350 0.035 0.000 0.193 224 E C 2.021 178.765 176.600 0.241 0.000 0.989 224 E CA 1.276 57.784 56.400 0.180 0.000 0.800 224 E CB -0.132 29.638 29.700 0.117 0.000 0.746 224 E HN 0.469 nan 8.360 nan 0.000 0.452 225 Q N 0.317 120.259 119.800 0.238 0.000 2.124 225 Q HA -0.031 4.330 4.340 0.035 0.000 0.202 225 Q C 2.304 178.487 176.000 0.306 0.000 0.977 225 Q CA 0.984 56.931 55.803 0.239 0.000 0.850 225 Q CB -0.164 28.710 28.738 0.226 0.000 0.901 225 Q HN 0.304 nan 8.270 nan 0.000 0.429 226 I N 0.364 121.117 120.570 0.305 0.000 2.286 226 I HA -0.255 3.936 4.170 0.035 0.000 0.245 226 I C 1.694 178.016 176.117 0.342 0.000 1.104 226 I CA 0.981 62.461 61.300 0.300 0.000 1.397 226 I CB -0.371 37.773 38.000 0.239 0.000 1.072 226 I HN 0.295 nan 8.210 nan 0.000 0.417 227 N N 0.012 118.950 118.700 0.397 0.000 2.061 227 N HA -0.278 4.483 4.740 0.035 0.000 0.193 227 N C 1.756 177.492 175.510 0.376 0.000 1.030 227 N CA 1.633 54.938 53.050 0.426 0.000 0.856 227 N CB -0.238 38.443 38.487 0.323 0.000 1.023 227 N HN 0.378 nan 8.380 nan 0.000 0.424 228 W N 1.925 123.326 121.300 0.168 0.000 2.354 228 W HA -0.050 4.630 4.660 0.033 0.000 0.315 228 W C 1.915 178.468 176.519 0.057 0.000 1.206 228 W CA 1.089 58.495 57.345 0.101 0.000 1.290 228 W CB -0.283 29.218 29.460 0.067 0.000 1.152 228 W HN -0.036 nan 8.180 nan 0.000 0.489 229 I N -0.626 120.224 120.570 0.467 0.000 2.163 229 I HA -0.371 3.820 4.170 0.035 0.000 0.243 229 I C 2.333 178.370 176.117 -0.134 0.000 1.085 229 I CA 1.827 63.244 61.300 0.195 0.000 1.347 229 I CB -1.020 37.089 38.000 0.181 0.000 1.044 229 I HN 0.073 nan 8.210 nan 0.000 0.408 230 Y N 1.536 121.770 120.300 -0.109 0.000 2.114 230 Y HA -0.329 4.244 4.550 0.038 0.000 0.282 230 Y C 2.741 178.545 175.900 -0.161 0.000 1.165 230 Y CA 2.056 60.073 58.100 -0.139 0.000 1.148 230 Y CB -0.349 38.130 38.460 0.032 0.000 0.972 230 Y HN 0.045 nan 8.280 nan 0.000 0.504 231 S N -0.491 115.141 115.700 -0.114 0.000 2.399 231 S HA -0.193 4.298 4.470 0.035 0.000 0.231 231 S C 2.163 176.509 174.600 -0.424 0.000 1.022 231 S CA 1.276 59.322 58.200 -0.256 0.000 0.983 231 S CB -0.636 62.453 63.200 -0.184 0.000 0.803 231 S HN 0.729 nan 8.310 nan 0.000 0.480 232 S N 1.013 116.394 115.700 -0.532 0.000 2.453 232 S HA 0.123 4.614 4.470 0.035 0.000 0.231 232 S C 0.724 175.099 174.600 -0.375 0.000 1.005 232 S CA 0.077 57.965 58.200 -0.520 0.000 0.949 232 S CB -0.538 62.292 63.200 -0.616 0.000 0.774 232 S HN 0.332 nan 8.310 nan 0.000 0.510 233 L N 1.618 122.588 121.223 -0.421 0.000 2.476 233 L HA 0.381 4.742 4.340 0.035 0.000 0.255 233 L C -2.254 174.426 176.870 -0.316 0.000 1.218 233 L CA -2.294 52.317 54.840 -0.381 0.000 0.819 233 L CB -0.409 41.353 42.059 -0.495 0.000 1.119 233 L HN 0.040 nan 8.230 nan 0.000 0.485 234 P HA 0.015 nan 4.420 nan 0.000 0.269 234 P C -0.058 177.130 177.300 -0.187 0.000 1.209 234 P CA -0.020 62.975 63.100 -0.175 0.000 0.776 234 P CB 0.769 32.395 31.700 -0.122 0.000 0.876 235 A N 2.095 124.828 122.820 -0.145 0.000 1.933 235 A HA -0.099 4.242 4.320 0.035 0.000 0.218 235 A C 1.434 178.974 177.584 -0.074 0.000 1.175 235 A CA 1.454 53.420 52.037 -0.119 0.000 0.628 235 A CB -0.802 18.154 19.000 -0.075 0.000 0.814 235 A HN 0.520 nan 8.150 nan 0.000 0.444 236 S N 0.538 116.203 115.700 -0.058 0.000 2.409 236 S HA 0.480 4.971 4.470 0.035 0.000 0.308 236 S C -0.322 174.262 174.600 -0.026 0.000 1.080 236 S CA -0.467 57.717 58.200 -0.028 0.000 1.081 236 S CB -0.446 62.741 63.200 -0.021 0.000 1.009 236 S HN 0.573 nan 8.310 nan 0.000 0.502 237 K N 2.883 123.282 120.400 -0.003 0.000 2.578 237 K HA 0.381 4.722 4.320 0.035 0.000 0.287 237 K C -1.508 175.124 176.600 0.054 0.000 1.010 237 K CA -1.133 55.164 56.287 0.016 0.000 0.889 237 K CB 1.025 33.522 32.500 -0.004 0.000 1.514 237 K HN 0.447 nan 8.250 nan 0.000 0.424 238 Q N 1.456 121.295 119.800 0.065 0.000 2.282 238 Q HA 0.485 4.846 4.340 0.035 0.000 0.260 238 Q C -1.458 174.601 176.000 0.098 0.000 0.964 238 Q CA -0.850 54.995 55.803 0.070 0.000 0.880 238 Q CB 1.707 30.473 28.738 0.047 0.000 1.286 238 Q HN 0.650 nan 8.270 nan 0.000 0.445 239 M N 3.825 123.476 119.600 0.085 0.000 2.383 239 M HA 0.503 5.004 4.480 0.035 0.000 0.325 239 M C -1.768 174.520 176.300 -0.020 0.000 1.092 239 M CA -0.383 54.950 55.300 0.055 0.000 0.961 239 M CB 1.491 34.150 32.600 0.098 0.000 1.672 239 M HN 0.573 nan 8.290 nan 0.000 0.438 240 L N 3.551 124.725 121.223 -0.082 0.000 2.362 240 L HA 0.898 5.259 4.340 0.035 0.000 0.275 240 L C -0.839 175.933 176.870 -0.164 0.000 0.998 240 L CA -0.931 53.849 54.840 -0.100 0.000 0.820 240 L CB 1.868 43.885 42.059 -0.070 0.000 1.270 240 L HN 0.777 nan 8.230 nan 0.000 0.415 241 A N 3.158 125.903 122.820 -0.125 0.000 2.330 241 A HA 0.792 5.133 4.320 0.035 0.000 0.313 241 A C -0.723 176.824 177.584 -0.062 0.000 1.124 241 A CA -0.598 51.372 52.037 -0.112 0.000 0.774 241 A CB 1.811 20.778 19.000 -0.054 0.000 1.198 241 A HN 0.564 nan 8.150 nan 0.000 0.465 242 V N 0.399 120.288 119.914 -0.043 0.000 2.680 242 V HA 0.969 5.110 4.120 0.035 0.000 0.309 242 V C -0.450 175.681 176.094 0.062 0.000 1.052 242 V CA -0.166 62.157 62.300 0.038 0.000 0.908 242 V CB 1.464 33.372 31.823 0.142 0.000 1.001 242 V HN 1.349 nan 8.190 nan 0.000 0.431 243 S N 2.660 118.408 115.700 0.080 0.000 2.543 243 S HA 0.744 5.235 4.470 0.035 0.000 0.274 243 S C 0.628 175.283 174.600 0.092 0.000 1.149 243 S CA 0.161 58.417 58.200 0.094 0.000 0.866 243 S CB 1.847 65.113 63.200 0.110 0.000 1.111 243 S HN 1.861 nan 8.310 nan 0.000 0.457 244 A N 2.103 124.978 122.820 0.093 0.000 1.970 244 A HA 0.280 4.621 4.320 0.035 0.000 0.216 244 A C 1.188 178.821 177.584 0.082 0.000 1.170 244 A CA 1.701 53.787 52.037 0.081 0.000 0.645 244 A CB -0.694 18.353 19.000 0.078 0.000 0.816 244 A HN 1.214 nan 8.150 nan 0.000 0.447 245 T N -5.680 108.929 114.554 0.091 0.000 2.930 245 T HA 0.542 4.913 4.350 0.035 0.000 0.290 245 T C -0.965 173.812 174.700 0.128 0.000 1.052 245 T CA -0.580 61.572 62.100 0.087 0.000 1.017 245 T CB 1.517 70.420 68.868 0.058 0.000 1.137 245 T HN 0.277 nan 8.240 nan 0.000 0.511 246 Y N 2.419 122.678 120.300 -0.069 0.000 2.490 246 Y HA 0.422 4.993 4.550 0.035 0.000 0.346 246 Y C -2.558 173.237 175.900 -0.175 0.000 1.023 246 Y CA -2.422 55.615 58.100 -0.105 0.000 1.142 246 Y CB 0.385 38.833 38.460 -0.019 0.000 1.126 246 Y HN 0.629 nan 8.280 nan 0.000 0.647 247 P HA 0.128 nan 4.420 nan 0.000 0.274 247 P C 0.806 177.734 177.300 -0.620 0.000 1.256 247 P CA -0.084 62.738 63.100 -0.462 0.000 0.795 247 P CB 1.218 32.643 31.700 -0.459 0.000 1.038 248 E N -0.032 119.951 120.200 -0.361 0.000 2.097 248 E HA -0.219 4.152 4.350 0.035 0.000 0.196 248 E C 1.703 178.148 176.600 -0.259 0.000 1.000 248 E CA 1.229 57.460 56.400 -0.281 0.000 0.804 248 E CB -0.401 29.230 29.700 -0.115 0.000 0.740 248 E HN 0.514 nan 8.360 nan 0.000 0.454 249 F N 0.350 120.224 119.950 -0.127 0.000 2.171 249 F HA -0.131 4.416 4.527 0.034 0.000 0.300 249 F C 1.953 177.687 175.800 -0.110 0.000 1.090 249 F CA 0.707 58.650 58.000 -0.095 0.000 1.293 249 F CB -0.703 38.263 39.000 -0.057 0.000 1.013 249 F HN 0.075 nan 8.300 nan 0.000 0.486 250 L N 1.462 122.209 121.223 -0.794 0.000 2.068 250 L HA 0.219 4.580 4.340 0.035 0.000 0.204 250 L C 2.558 179.234 176.870 -0.324 0.000 1.076 250 L CA 1.719 56.285 54.840 -0.455 0.000 0.753 250 L CB -1.440 40.280 42.059 -0.564 0.000 0.910 250 L HN 0.195 nan 8.230 nan 0.000 0.439 251 A N 0.017 122.457 122.820 -0.633 0.000 1.892 251 A HA -0.284 4.057 4.320 0.035 0.000 0.218 251 A C 2.085 179.587 177.584 -0.137 0.000 1.188 251 A CA 2.218 53.990 52.037 -0.442 0.000 0.631 251 A CB -0.938 17.708 19.000 -0.590 0.000 0.822 251 A HN 0.613 nan 8.150 nan 0.000 0.447 252 N N 0.304 118.916 118.700 -0.147 0.000 2.084 252 N HA -0.084 4.677 4.740 0.035 0.000 0.190 252 N C 1.898 177.352 175.510 -0.094 0.000 1.030 252 N CA 1.783 54.784 53.050 -0.081 0.000 0.849 252 N CB -0.755 37.703 38.487 -0.048 0.000 1.012 252 N HN 0.474 nan 8.380 nan 0.000 0.423 253 A N 1.051 123.826 122.820 -0.075 0.000 1.933 253 A HA -0.052 4.289 4.320 0.035 0.000 0.218 253 A C 2.215 179.599 177.584 -0.334 0.000 1.175 253 A CA 0.998 52.957 52.037 -0.130 0.000 0.628 253 A CB -0.760 18.255 19.000 0.026 0.000 0.814 253 A HN 0.257 nan 8.150 nan 0.000 0.444 254 L N 0.316 121.430 121.223 -0.182 0.000 2.465 254 L HA -0.099 4.262 4.340 0.035 0.000 0.224 254 L C 2.722 179.463 176.870 -0.215 0.000 1.145 254 L CA 1.331 56.068 54.840 -0.172 0.000 0.834 254 L CB -0.801 41.287 42.059 0.049 0.000 0.944 254 L HN 0.657 nan 8.230 nan 0.000 0.451 255 T N -2.830 111.616 114.554 -0.181 0.000 2.929 255 T HA -0.223 4.148 4.350 0.035 0.000 0.271 255 T C 1.805 176.370 174.700 -0.225 0.000 1.085 255 T CA 1.144 63.162 62.100 -0.136 0.000 1.125 255 T CB -0.112 68.709 68.868 -0.079 0.000 0.874 255 T HN 0.078 nan 8.240 nan 0.000 0.494 256 K N 0.067 120.195 120.400 -0.454 0.000 2.217 256 K HA 0.019 4.360 4.320 0.035 0.000 0.202 256 K C 1.153 177.432 176.600 -0.534 0.000 1.051 256 K CA 1.076 57.051 56.287 -0.521 0.000 0.952 256 K CB -0.251 31.812 32.500 -0.729 0.000 0.736 256 K HN 0.582 nan 8.250 nan 0.000 0.453 257 Y N -1.268 118.809 120.300 -0.373 0.000 2.535 257 Y HA 0.399 4.971 4.550 0.037 0.000 0.266 257 Y C 0.221 176.070 175.900 -0.085 0.000 1.088 257 Y CA -0.239 57.553 58.100 -0.512 0.000 1.285 257 Y CB 0.245 38.468 38.460 -0.395 0.000 1.166 257 Y HN -0.159 nan 8.280 nan 0.000 0.525 258 M N 0.217 119.852 119.600 0.058 0.000 2.142 258 M HA 0.372 4.873 4.480 0.035 0.000 0.299 258 M C 0.498 176.818 176.300 0.034 0.000 0.960 258 M CA -0.207 55.130 55.300 0.062 0.000 0.920 258 M CB 2.589 35.201 32.600 0.020 0.000 1.541 258 M HN -0.003 nan 8.290 nan 0.000 0.429 259 R N 0.573 121.104 120.500 0.051 0.000 2.090 259 R HA -0.032 4.329 4.340 0.035 0.000 0.228 259 R C -0.026 176.299 176.300 0.041 0.000 1.110 259 R CA 1.022 57.148 56.100 0.043 0.000 0.973 259 R CB 0.163 30.494 30.300 0.051 0.000 0.869 259 R HN 0.568 nan 8.270 nan 0.000 0.440 260 D N 0.062 120.482 120.400 0.035 0.000 2.823 260 D HA 0.150 4.811 4.640 0.035 0.000 0.255 260 D C -2.579 173.728 176.300 0.012 0.000 1.257 260 D CA -1.572 52.454 54.000 0.042 0.000 0.803 260 D CB 0.788 41.614 40.800 0.044 0.000 1.384 260 D HN -0.083 nan 8.370 nan 0.000 0.541 261 P HA 0.250 nan 4.420 nan 0.000 0.274 261 P C -0.245 176.941 177.300 -0.190 0.000 1.231 261 P CA -0.267 62.727 63.100 -0.176 0.000 0.790 261 P CB 0.947 32.428 31.700 -0.364 0.000 0.951 262 T N 2.351 116.791 114.554 -0.191 0.000 2.771 262 T HA 0.365 4.736 4.350 0.035 0.000 0.291 262 T C -0.090 174.461 174.700 -0.249 0.000 0.954 262 T CA 0.096 62.134 62.100 -0.104 0.000 1.045 262 T CB -0.239 68.604 68.868 -0.041 0.000 0.917 262 T HN 0.120 nan 8.240 nan 0.000 0.484 263 F N 2.261 122.170 119.950 -0.067 0.000 2.394 263 F HA 0.503 5.053 4.527 0.037 0.000 0.340 263 F C 0.225 175.978 175.800 -0.080 0.000 1.105 263 F CA -0.765 57.171 58.000 -0.108 0.000 1.124 263 F CB 1.151 40.063 39.000 -0.146 0.000 1.145 263 F HN 0.159 nan 8.300 nan 0.000 0.505 264 V N 4.876 124.827 119.914 0.060 0.000 2.407 264 V HA 0.581 4.722 4.120 0.035 0.000 0.291 264 V C -0.253 175.860 176.094 0.032 0.000 1.018 264 V CA -0.819 61.502 62.300 0.036 0.000 0.842 264 V CB 1.547 33.376 31.823 0.010 0.000 0.996 264 V HN 0.745 nan 8.190 nan 0.000 0.426 265 R N 3.451 123.968 120.500 0.028 0.000 2.836 265 R HA 0.706 5.067 4.340 0.035 0.000 0.269 265 R C -1.071 175.236 176.300 0.011 0.000 1.010 265 R CA -0.951 55.158 56.100 0.016 0.000 0.930 265 R CB 2.385 32.688 30.300 0.005 0.000 1.218 265 R HN 0.474 nan 8.270 nan 0.000 0.473 266 L N 0.000 121.229 121.223 0.010 0.000 2.949 266 L HA 0.000 4.361 4.340 0.035 0.000 0.249 266 L CA 0.000 54.844 54.840 0.007 0.000 0.813 266 L CB 0.000 42.065 42.059 0.009 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502