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 3kxq_1_A DATA FIRST_RESID 5 DATA SEQUENCE IRPFIAGNWK MNGTGESLGE LRAIAAGISX XXXRLFEALI CVPATLLSRA DATA SEQUENCE FDILGGENIL LGGQNCHFDD YGPYTGDISA FMLKEAGASH VIIGHSERRT DATA SEQUENCE VYQESDAIVR AKVQAAWRAG LVALICVGET LEERKSNKVL DVLTRQLEGS DATA SEQUENCE LPDGATAENI IIAYEPVWXX XXXXXXTSAD VAEVHAFIHH KMHSRFGDEG DATA SEQUENCE AKIRLLYGGS VKPSNAFELL STAHVNGALI GGASLKAIDF LTICDVYRK 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.143 176.117 0.043 0.000 1.063 5 I CA 0.000 61.331 61.300 0.052 0.000 1.566 5 I CB 0.000 38.043 38.000 0.072 0.000 1.214 6 R N 6.707 127.236 120.500 0.048 0.000 2.401 6 R HA 0.418 4.760 4.340 0.004 0.000 0.299 6 R C -2.439 173.896 176.300 0.059 0.000 1.064 6 R CA -0.989 55.132 56.100 0.036 0.000 1.000 6 R CB 0.795 31.121 30.300 0.044 0.000 0.973 6 R HN 0.147 nan 8.270 nan 0.000 0.438 7 P HA 0.098 nan 4.420 nan 0.000 0.274 7 P C -1.370 175.993 177.300 0.105 0.000 1.237 7 P CA -0.036 63.041 63.100 -0.037 0.000 0.793 7 P CB 0.460 31.876 31.700 -0.472 0.000 0.977 8 F N 2.166 122.129 119.950 0.022 0.000 2.579 8 F HA 0.432 4.960 4.527 0.003 0.000 0.325 8 F C -1.205 174.663 175.800 0.114 0.000 1.162 8 F CA -0.789 57.262 58.000 0.084 0.000 0.946 8 F CB 1.034 40.083 39.000 0.081 0.000 1.211 8 F HN 0.032 nan 8.300 nan 0.000 0.447 9 I N 5.772 126.341 120.570 -0.001 0.000 2.354 9 I HA 0.469 4.641 4.170 0.004 0.000 0.286 9 I C -0.159 176.034 176.117 0.127 0.000 1.007 9 I CA -0.526 60.816 61.300 0.070 0.000 1.167 9 I CB 0.937 38.871 38.000 -0.110 0.000 1.320 9 I HN 0.658 nan 8.210 nan 0.000 0.458 10 A N 5.085 128.072 122.820 0.278 0.000 2.288 10 A HA 0.806 5.128 4.320 0.004 0.000 0.320 10 A C 0.302 178.089 177.584 0.338 0.000 1.217 10 A CA -0.479 51.734 52.037 0.294 0.000 0.840 10 A CB 1.091 20.318 19.000 0.379 0.000 1.179 10 A HN 0.793 nan 8.150 nan 0.000 0.504 11 G N 1.228 110.181 108.800 0.255 0.000 2.372 11 G HA2 0.456 4.418 3.960 0.004 0.000 0.323 11 G HA3 0.456 4.418 3.960 0.004 0.000 0.323 11 G C -0.695 174.260 174.900 0.091 0.000 1.152 11 G CA -0.491 44.724 45.100 0.190 0.000 0.906 11 G HN 0.644 nan 8.290 nan 0.000 0.460 12 N N 1.886 120.685 118.700 0.165 0.000 2.518 12 N HA 0.160 4.902 4.740 0.004 0.000 0.254 12 N C 0.310 175.966 175.510 0.243 0.000 0.979 12 N CA -1.107 52.023 53.050 0.134 0.000 0.930 12 N CB 0.787 39.331 38.487 0.096 0.000 1.152 12 N HN 0.490 nan 8.380 nan 0.000 0.505 13 W N 3.671 124.946 121.300 -0.040 0.000 2.595 13 W HA 0.120 4.782 4.660 0.004 0.000 0.257 13 W C 1.043 177.535 176.519 -0.044 0.000 1.267 13 W CA -0.044 57.275 57.345 -0.043 0.000 1.300 13 W CB -0.423 29.009 29.460 -0.047 0.000 1.120 13 W HN 0.577 nan 8.180 nan 0.000 0.618 14 K N -1.504 118.985 120.400 0.149 0.000 1.987 14 K HA -0.348 3.974 4.320 0.004 0.000 0.206 14 K C 0.486 177.127 176.600 0.069 0.000 1.587 14 K CA 1.416 57.726 56.287 0.039 0.000 0.589 14 K CB -1.553 30.935 32.500 -0.019 0.000 0.682 14 K HN 0.001 nan 8.250 nan 0.000 0.876 15 M N 2.694 122.314 119.600 0.033 0.000 3.654 15 M HA 0.100 4.582 4.480 0.004 0.000 0.212 15 M C -1.185 175.129 176.300 0.023 0.000 1.354 15 M CA 0.133 55.455 55.300 0.037 0.000 1.564 15 M CB -0.422 32.194 32.600 0.026 0.000 1.056 15 M HN 0.262 nan 8.290 nan 0.000 0.608 16 N N 1.415 120.141 118.700 0.043 0.000 2.287 16 N HA 0.703 5.445 4.740 0.004 0.000 0.289 16 N C -1.056 174.489 175.510 0.057 0.000 1.066 16 N CA -0.351 52.684 53.050 -0.023 0.000 0.841 16 N CB 2.334 40.728 38.487 -0.154 0.000 1.599 16 N HN 0.553 nan 8.380 nan 0.000 0.476 17 G N 0.522 109.333 108.800 0.018 0.000 3.088 17 G HA2 0.095 4.057 3.960 0.004 0.000 0.620 17 G HA3 0.095 4.057 3.960 0.004 0.000 0.620 17 G C -0.545 174.436 174.900 0.134 0.000 1.375 17 G CA -0.433 44.747 45.100 0.133 0.000 1.016 17 G HN 0.720 nan 8.290 nan 0.000 0.590 18 T N -0.847 113.767 114.554 0.100 0.000 2.693 18 T HA 0.764 5.117 4.350 0.004 0.000 0.278 18 T C 1.818 176.572 174.700 0.089 0.000 0.994 18 T CA 0.222 62.370 62.100 0.080 0.000 1.033 18 T CB 1.352 70.245 68.868 0.041 0.000 1.342 18 T HN 1.806 nan 8.240 nan 0.000 0.538 19 G N 0.031 108.869 108.800 0.063 0.000 2.475 19 G HA2 -0.197 3.766 3.960 0.004 0.000 0.220 19 G HA3 -0.197 3.766 3.960 0.004 0.000 0.220 19 G C 1.036 175.968 174.900 0.053 0.000 1.125 19 G CA 1.128 46.262 45.100 0.057 0.000 0.755 19 G HN 0.828 nan 8.290 nan 0.000 0.565 20 E N 0.600 120.824 120.200 0.040 0.000 2.333 20 E HA 0.004 4.357 4.350 0.004 0.000 0.198 20 E C 2.483 179.103 176.600 0.033 0.000 1.007 20 E CA 0.916 57.332 56.400 0.027 0.000 0.845 20 E CB 0.058 29.763 29.700 0.009 0.000 0.766 20 E HN 0.385 nan 8.360 nan 0.000 0.507 21 S N -0.044 115.693 115.700 0.062 0.000 2.575 21 S HA 0.138 4.610 4.470 0.004 0.000 0.215 21 S C 1.564 176.273 174.600 0.182 0.000 0.966 21 S CA -0.063 58.191 58.200 0.090 0.000 0.911 21 S CB 0.113 63.374 63.200 0.100 0.000 0.780 21 S HN 0.179 nan 8.310 nan 0.000 0.514 22 L N 1.311 122.613 121.223 0.132 0.000 2.093 22 L HA -0.045 4.297 4.340 0.004 0.000 0.208 22 L C 2.719 179.642 176.870 0.089 0.000 1.085 22 L CA 1.181 56.088 54.840 0.111 0.000 0.755 22 L CB -1.000 41.099 42.059 0.066 0.000 0.904 22 L HN 0.434 nan 8.230 nan 0.000 0.435 23 G N -0.320 108.521 108.800 0.068 0.000 2.440 23 G HA2 -0.333 3.630 3.960 0.004 0.000 0.218 23 G HA3 -0.333 3.630 3.960 0.004 0.000 0.218 23 G C 1.472 176.415 174.900 0.072 0.000 1.154 23 G CA 0.904 46.036 45.100 0.054 0.000 0.767 23 G HN 0.300 nan 8.290 nan 0.000 0.552 24 E N -0.140 120.117 120.200 0.094 0.000 2.106 24 E HA -0.051 4.301 4.350 0.004 0.000 0.192 24 E C 2.316 179.025 176.600 0.181 0.000 0.984 24 E CA 0.447 56.913 56.400 0.111 0.000 0.806 24 E CB -0.382 29.361 29.700 0.071 0.000 0.750 24 E HN 0.288 nan 8.360 nan 0.000 0.458 25 L N 0.899 122.272 121.223 0.249 0.000 2.017 25 L HA -0.096 4.246 4.340 0.004 0.000 0.208 25 L C 2.401 179.299 176.870 0.047 0.000 1.073 25 L CA 1.923 56.856 54.840 0.154 0.000 0.745 25 L CB -0.527 41.563 42.059 0.051 0.000 0.894 25 L HN 0.068 nan 8.230 nan 0.000 0.432 26 R N -0.707 119.819 120.500 0.044 0.000 2.105 26 R HA -0.194 4.148 4.340 0.004 0.000 0.239 26 R C 2.092 178.411 176.300 0.033 0.000 1.135 26 R CA 1.436 57.548 56.100 0.020 0.000 0.967 26 R CB -0.343 29.967 30.300 0.016 0.000 0.861 26 R HN 0.532 nan 8.270 nan 0.000 0.442 27 A N 0.710 123.563 122.820 0.055 0.000 1.930 27 A HA -0.105 4.218 4.320 0.004 0.000 0.217 27 A C 2.090 179.722 177.584 0.081 0.000 1.175 27 A CA 1.117 53.192 52.037 0.063 0.000 0.627 27 A CB -0.341 18.700 19.000 0.068 0.000 0.815 27 A HN 0.330 nan 8.150 nan 0.000 0.443 28 I N -0.284 120.336 120.570 0.085 0.000 2.163 28 I HA -0.268 3.905 4.170 0.004 0.000 0.240 28 I C 2.998 179.167 176.117 0.086 0.000 1.081 28 I CA 1.078 62.437 61.300 0.099 0.000 1.353 28 I CB -0.354 37.646 38.000 0.000 0.000 1.054 28 I HN 0.345 nan 8.210 nan 0.000 0.407 29 A N 0.697 123.533 122.820 0.027 0.000 1.908 29 A HA -0.198 4.124 4.320 0.004 0.000 0.218 29 A C 2.486 180.086 177.584 0.027 0.000 1.181 29 A CA 2.005 54.048 52.037 0.010 0.000 0.627 29 A CB -0.861 18.122 19.000 -0.028 0.000 0.818 29 A HN 0.455 nan 8.150 nan 0.000 0.445 30 A N -0.757 122.082 122.820 0.033 0.000 2.014 30 A HA 0.210 4.533 4.320 0.004 0.000 0.218 30 A C 2.292 179.906 177.584 0.051 0.000 1.163 30 A CA 1.623 53.678 52.037 0.031 0.000 0.652 30 A CB -1.086 17.930 19.000 0.028 0.000 0.808 30 A HN 0.709 nan 8.150 nan 0.000 0.449 31 G N -0.321 108.528 108.800 0.083 0.000 2.448 31 G HA2 -0.027 3.935 3.960 0.004 0.000 0.218 31 G HA3 -0.027 3.935 3.960 0.004 0.000 0.218 31 G C 1.236 176.214 174.900 0.128 0.000 1.135 31 G CA 1.005 46.171 45.100 0.110 0.000 0.784 31 G HN 0.375 nan 8.290 nan 0.000 0.543 32 I N 0.778 121.423 120.570 0.124 0.000 2.703 32 I HA 0.095 4.267 4.170 0.004 0.000 0.259 32 I C 1.881 177.994 176.117 -0.006 0.000 1.151 32 I CA 0.038 61.393 61.300 0.093 0.000 1.470 32 I CB -0.937 37.117 38.000 0.089 0.000 1.112 32 I HN 0.086 nan 8.210 nan 0.000 0.437 39 L N 0.885 122.039 121.223 -0.113 0.000 2.567 39 L HA 0.767 5.109 4.340 0.004 0.000 0.225 39 L C 1.124 177.959 176.870 -0.057 0.000 1.119 39 L CA 1.121 55.948 54.840 -0.023 0.000 0.871 39 L CB -1.194 40.923 42.059 0.096 0.000 1.036 39 L HN 0.931 nan 8.230 nan 0.000 0.459 40 F N -2.838 116.998 119.950 -0.192 0.000 2.650 40 F HA 0.826 5.355 4.527 0.003 0.000 0.320 40 F C -0.416 175.282 175.800 -0.170 0.000 1.091 40 F CA -1.634 56.201 58.000 -0.275 0.000 0.962 40 F CB 0.752 39.476 39.000 -0.460 0.000 1.363 40 F HN 0.020 nan 8.300 nan 0.000 0.482 41 E N 0.835 121.006 120.200 -0.049 0.000 2.212 41 E HA 0.721 5.073 4.350 0.004 0.000 0.270 41 E C -1.192 175.302 176.600 -0.176 0.000 0.956 41 E CA -1.432 54.852 56.400 -0.194 0.000 0.825 41 E CB 2.138 31.712 29.700 -0.211 0.000 1.167 41 E HN 0.867 nan 8.360 nan 0.000 0.400 42 A N 2.204 124.909 122.820 -0.192 0.000 2.386 42 A HA 0.670 4.992 4.320 0.004 0.000 0.311 42 A C -1.523 175.917 177.584 -0.240 0.000 1.068 42 A CA -0.605 51.390 52.037 -0.070 0.000 0.743 42 A CB 1.007 20.182 19.000 0.290 0.000 1.258 42 A HN 0.415 nan 8.150 nan 0.000 0.429 43 L N 2.825 123.914 121.223 -0.223 0.000 2.408 43 L HA 0.742 5.085 4.340 0.004 0.000 0.268 43 L C -1.616 175.163 176.870 -0.152 0.000 0.986 43 L CA -0.382 54.332 54.840 -0.210 0.000 0.820 43 L CB 1.683 43.612 42.059 -0.217 0.000 1.303 43 L HN 0.550 nan 8.230 nan 0.000 0.411 44 I N 4.030 124.456 120.570 -0.241 0.000 2.436 44 I HA 0.308 4.480 4.170 0.004 0.000 0.289 44 I C -0.842 175.080 176.117 -0.325 0.000 1.010 44 I CA -0.351 60.718 61.300 -0.385 0.000 1.098 44 I CB 1.544 39.160 38.000 -0.640 0.000 1.266 44 I HN 0.614 nan 8.210 nan 0.000 0.434 45 C N 7.027 126.171 119.300 -0.260 0.000 2.223 45 C HA 0.488 4.950 4.460 0.004 0.000 0.324 45 C C 0.831 175.693 174.990 -0.213 0.000 1.196 45 C CA -0.721 58.202 59.018 -0.158 0.000 1.628 45 C CB 0.013 27.734 27.740 -0.032 0.000 2.229 45 C HN 0.566 nan 8.230 nan 0.000 0.486 46 V N 2.189 121.959 119.914 -0.239 0.000 2.973 46 V HA 0.673 4.796 4.120 0.004 0.000 0.314 46 V C -2.628 173.460 176.094 -0.010 0.000 1.066 46 V CA -2.464 59.729 62.300 -0.179 0.000 1.021 46 V CB 0.461 32.113 31.823 -0.285 0.000 1.076 46 V HN 0.525 nan 8.190 nan 0.000 0.462 47 P HA 0.223 nan 4.420 nan 0.000 0.269 47 P C 0.642 177.961 177.300 0.032 0.000 1.215 47 P CA 0.498 63.636 63.100 0.063 0.000 0.780 47 P CB 0.716 32.471 31.700 0.092 0.000 0.898 48 A N 2.399 125.232 122.820 0.021 0.000 1.978 48 A HA -0.183 4.139 4.320 0.004 0.000 0.220 48 A C 1.884 179.478 177.584 0.017 0.000 1.170 48 A CA 2.392 54.435 52.037 0.011 0.000 0.636 48 A CB -1.943 17.060 19.000 0.005 0.000 0.810 48 A HN 0.645 nan 8.150 nan 0.000 0.448 49 T N -2.177 112.393 114.554 0.026 0.000 2.881 49 T HA -0.091 4.261 4.350 0.004 0.000 0.270 49 T C 1.477 176.198 174.700 0.035 0.000 1.068 49 T CA 1.489 63.606 62.100 0.029 0.000 1.131 49 T CB -0.196 68.692 68.868 0.033 0.000 0.871 49 T HN 0.219 nan 8.240 nan 0.000 0.479 50 L N -0.339 120.909 121.223 0.041 0.000 2.554 50 L HA 0.488 4.831 4.340 0.004 0.000 0.225 50 L C 1.815 178.702 176.870 0.027 0.000 1.104 50 L CA 0.335 55.202 54.840 0.046 0.000 0.866 50 L CB -0.493 41.612 42.059 0.076 0.000 1.047 50 L HN 0.156 nan 8.230 nan 0.000 0.468 51 L N -0.845 120.388 121.223 0.016 0.000 2.012 51 L HA -0.202 4.141 4.340 0.004 0.000 0.210 51 L C 2.587 179.489 176.870 0.053 0.000 1.073 51 L CA 2.249 57.098 54.840 0.014 0.000 0.748 51 L CB -1.004 41.055 42.059 0.000 0.000 0.891 51 L HN 0.350 nan 8.230 nan 0.000 0.431 52 S N -0.958 114.770 115.700 0.048 0.000 2.370 52 S HA -0.203 4.269 4.470 0.004 0.000 0.226 52 S C 2.152 176.824 174.600 0.120 0.000 1.033 52 S CA 1.458 59.706 58.200 0.079 0.000 1.011 52 S CB -0.196 63.031 63.200 0.044 0.000 0.852 52 S HN 0.521 nan 8.310 nan 0.000 0.457 53 R N 0.461 121.007 120.500 0.076 0.000 2.090 53 R HA 0.091 4.433 4.340 0.004 0.000 0.228 53 R C 2.609 178.939 176.300 0.051 0.000 1.110 53 R CA 1.084 57.221 56.100 0.062 0.000 0.973 53 R CB -0.468 29.860 30.300 0.047 0.000 0.869 53 R HN 0.453 nan 8.270 nan 0.000 0.440 54 A N 0.814 123.659 122.820 0.043 0.000 1.902 54 A HA -0.208 4.115 4.320 0.004 0.000 0.217 54 A C 1.947 179.549 177.584 0.029 0.000 1.181 54 A CA 1.201 53.241 52.037 0.005 0.000 0.623 54 A CB -0.624 18.346 19.000 -0.050 0.000 0.818 54 A HN 0.379 nan 8.150 nan 0.000 0.443 55 F N 1.168 121.094 119.950 -0.040 0.000 2.186 55 F HA -0.149 4.380 4.527 0.003 0.000 0.299 55 F C 1.688 177.476 175.800 -0.020 0.000 1.090 55 F CA 1.882 59.864 58.000 -0.030 0.000 1.307 55 F CB -0.136 38.852 39.000 -0.020 0.000 1.019 55 F HN 0.224 nan 8.300 nan 0.000 0.489 56 D N 0.757 121.186 120.400 0.048 0.000 2.149 56 D HA -0.200 4.442 4.640 0.004 0.000 0.198 56 D C 2.195 178.424 176.300 -0.119 0.000 0.990 56 D CA 2.137 56.121 54.000 -0.027 0.000 0.839 56 D CB -0.421 40.406 40.800 0.045 0.000 0.948 56 D HN 0.598 nan 8.370 nan 0.000 0.460 57 I N -3.206 117.303 120.570 -0.102 0.000 3.035 57 I HA 0.037 4.210 4.170 0.004 0.000 0.271 57 I C 1.410 177.443 176.117 -0.139 0.000 1.190 57 I CA 0.517 61.759 61.300 -0.096 0.000 1.472 57 I CB 0.181 38.152 38.000 -0.048 0.000 1.116 57 I HN -0.193 nan 8.210 nan 0.000 0.443 58 L N 1.327 122.435 121.223 -0.190 0.000 2.731 58 L HA 0.458 4.801 4.340 0.004 0.000 0.240 58 L C 2.283 178.983 176.870 -0.284 0.000 1.120 58 L CA 0.760 55.488 54.840 -0.186 0.000 0.913 58 L CB 0.166 42.144 42.059 -0.134 0.000 1.213 58 L HN 0.242 nan 8.230 nan 0.000 0.515 59 G N -0.235 108.225 108.800 -0.567 0.000 2.475 59 G HA2 -0.239 3.723 3.960 0.004 0.000 0.220 59 G HA3 -0.239 3.723 3.960 0.004 0.000 0.220 59 G C 1.431 176.079 174.900 -0.421 0.000 1.125 59 G CA 0.776 45.322 45.100 -0.925 0.000 0.755 59 G HN 0.472 nan 8.290 nan 0.000 0.565 60 G N -0.534 108.086 108.800 -0.301 0.000 3.088 60 G HA2 0.459 4.421 3.960 0.004 0.000 0.212 60 G HA3 0.459 4.421 3.960 0.004 0.000 0.212 60 G C 0.516 175.353 174.900 -0.105 0.000 1.173 60 G CA 0.997 46.005 45.100 -0.153 0.000 0.779 60 G HN 0.801 nan 8.290 nan 0.000 0.540 61 E N 0.163 120.295 120.200 -0.113 0.000 2.446 61 E HA 0.375 4.727 4.350 0.004 0.000 0.251 61 E C 1.009 177.570 176.600 -0.065 0.000 1.087 61 E CA -0.591 55.761 56.400 -0.080 0.000 0.937 61 E CB 0.236 29.888 29.700 -0.081 0.000 1.254 61 E HN 0.078 nan 8.360 nan 0.000 0.479 62 N N -0.466 118.197 118.700 -0.061 0.000 2.250 62 N HA -0.017 4.725 4.740 0.004 0.000 0.181 62 N C 1.028 176.497 175.510 -0.068 0.000 1.017 62 N CA 0.220 53.231 53.050 -0.066 0.000 0.866 62 N CB -0.027 38.412 38.487 -0.081 0.000 0.985 62 N HN 0.699 nan 8.380 nan 0.000 0.429 63 I N 2.244 122.775 120.570 -0.064 0.000 2.880 63 I HA -0.142 4.030 4.170 0.004 0.000 0.296 63 I C -0.173 175.903 176.117 -0.069 0.000 1.220 63 I CA 0.102 61.360 61.300 -0.070 0.000 1.435 63 I CB 0.518 38.473 38.000 -0.076 0.000 1.339 63 I HN -0.035 nan 8.210 nan 0.000 0.583 64 L N 7.626 128.793 121.223 -0.093 0.000 2.357 64 L HA 0.439 4.781 4.340 0.004 0.000 0.273 64 L C -0.489 176.341 176.870 -0.068 0.000 1.080 64 L CA -0.626 54.178 54.840 -0.060 0.000 0.803 64 L CB 1.221 43.198 42.059 -0.137 0.000 1.174 64 L HN 0.501 nan 8.230 nan 0.000 0.443 65 L N 1.334 122.563 121.223 0.010 0.000 2.346 65 L HA 0.797 5.139 4.340 0.004 0.000 0.276 65 L C 0.143 177.038 176.870 0.042 0.000 1.006 65 L CA -0.399 54.435 54.840 -0.010 0.000 0.817 65 L CB 1.943 44.025 42.059 0.039 0.000 1.272 65 L HN 0.705 nan 8.230 nan 0.000 0.421 66 G N 0.750 109.548 108.800 -0.003 0.000 2.680 66 G HA2 0.668 4.631 3.960 0.004 0.000 0.290 66 G HA3 0.668 4.631 3.960 0.004 0.000 0.290 66 G C -0.958 173.945 174.900 0.004 0.000 1.355 66 G CA -0.478 44.651 45.100 0.049 0.000 0.903 66 G HN 0.714 nan 8.290 nan 0.000 0.474 67 G N -1.607 107.208 108.800 0.025 0.000 2.531 67 G HA2 0.489 4.451 3.960 0.004 0.000 0.313 67 G HA3 0.489 4.451 3.960 0.004 0.000 0.313 67 G C 0.152 175.062 174.900 0.017 0.000 1.238 67 G CA -0.343 44.762 45.100 0.008 0.000 0.994 67 G HN 0.516 nan 8.290 nan 0.000 0.493 68 Q N -1.106 118.699 119.800 0.009 0.000 2.281 68 Q HA 0.193 4.535 4.340 0.004 0.000 0.215 68 Q C 0.001 176.008 176.000 0.012 0.000 0.867 68 Q CA 0.003 55.813 55.803 0.011 0.000 0.940 68 Q CB 0.589 29.326 28.738 -0.001 0.000 1.111 68 Q HN 0.551 nan 8.270 nan 0.000 0.513 69 N N -0.553 118.150 118.700 0.004 0.000 4.104 69 N HA 0.193 4.936 4.740 0.004 0.000 0.214 69 N C -1.875 173.623 175.510 -0.019 0.000 1.270 69 N CA -0.579 52.467 53.050 -0.006 0.000 0.894 69 N CB 0.976 39.455 38.487 -0.012 0.000 1.495 69 N HN 0.136 nan 8.380 nan 0.000 0.506 70 C N -0.014 119.267 119.300 -0.030 0.000 3.291 70 C HA 0.666 5.129 4.460 0.004 0.000 0.316 70 C C -0.194 174.776 174.990 -0.034 0.000 1.391 70 C CA -0.876 58.126 59.018 -0.027 0.000 1.394 70 C CB 1.043 28.759 27.740 -0.038 0.000 1.744 70 C HN 0.827 nan 8.230 nan 0.000 0.461 71 H N 0.048 119.029 119.070 -0.148 0.000 2.544 71 H HA 0.338 4.896 4.556 0.004 0.000 0.365 71 H C 0.718 175.922 175.328 -0.207 0.000 1.268 71 H CA 0.495 56.390 56.048 -0.255 0.000 1.400 71 H CB 1.197 30.707 29.762 -0.421 0.000 1.538 71 H HN 0.831 nan 8.280 nan 0.000 0.597 72 F N -0.424 119.140 119.950 -0.644 0.000 2.456 72 F HA 0.200 4.729 4.527 0.003 0.000 0.298 72 F C 0.020 175.742 175.800 -0.130 0.000 1.104 72 F CA -0.424 57.360 58.000 -0.361 0.000 1.435 72 F CB -0.012 38.733 39.000 -0.426 0.000 1.078 72 F HN 0.193 nan 8.300 nan 0.000 0.546 73 D N 0.560 120.782 120.400 -0.296 0.000 2.326 73 D HA 0.136 4.778 4.640 0.004 0.000 0.251 73 D C 0.683 176.992 176.300 0.016 0.000 1.023 73 D CA -0.434 53.511 54.000 -0.092 0.000 0.966 73 D CB 1.188 41.845 40.800 -0.239 0.000 1.156 73 D HN -0.101 nan 8.370 nan 0.000 0.494 74 D N -0.568 119.844 120.400 0.021 0.000 2.183 74 D HA -0.019 4.623 4.640 0.004 0.000 0.203 74 D C 0.134 176.530 176.300 0.161 0.000 0.969 74 D CA 1.310 55.399 54.000 0.148 0.000 0.842 74 D CB 0.104 40.935 40.800 0.051 0.000 0.957 74 D HN 0.500 nan 8.370 nan 0.000 0.484 75 Y N -3.455 116.869 120.300 0.040 0.000 2.741 75 Y HA 0.559 5.112 4.550 0.004 0.000 0.339 75 Y C -0.090 175.856 175.900 0.076 0.000 1.226 75 Y CA -1.041 57.068 58.100 0.015 0.000 1.072 75 Y CB 0.768 39.205 38.460 -0.039 0.000 1.331 75 Y HN 0.037 nan 8.280 nan 0.000 0.453 76 G N -0.014 108.891 108.800 0.175 0.000 2.340 76 G HA2 0.290 4.253 3.960 0.004 0.000 0.282 76 G HA3 0.290 4.253 3.960 0.004 0.000 0.282 76 G C -3.290 171.419 174.900 -0.319 0.000 1.312 76 G CA -0.651 44.422 45.100 -0.045 0.000 0.942 76 G HN 0.734 nan 8.290 nan 0.000 0.495 77 P HA 0.384 nan 4.420 nan 0.000 0.231 77 P C -1.444 175.387 177.300 -0.781 0.000 1.811 77 P CA 0.063 62.811 63.100 -0.585 0.000 1.051 77 P CB -0.774 30.675 31.700 -0.418 0.000 1.951 78 Y N -0.824 119.368 120.300 -0.180 0.000 2.662 78 Y HA 0.201 4.753 4.550 0.004 0.000 0.358 78 Y C 0.847 176.643 175.900 -0.172 0.000 1.041 78 Y CA -0.840 57.118 58.100 -0.236 0.000 1.184 78 Y CB 0.136 38.258 38.460 -0.564 0.000 1.114 78 Y HN -0.054 nan 8.280 nan 0.000 0.650 79 T N 1.640 116.188 114.554 -0.009 0.000 2.866 79 T HA 0.261 4.613 4.350 0.004 0.000 0.293 79 T C 1.307 176.003 174.700 -0.006 0.000 1.005 79 T CA 1.729 63.821 62.100 -0.013 0.000 1.162 79 T CB 0.229 69.090 68.868 -0.012 0.000 0.968 79 T HN 1.062 nan 8.240 nan 0.000 0.530 80 G N 3.212 112.003 108.800 -0.015 0.000 2.184 80 G HA2 -0.207 3.755 3.960 0.004 0.000 0.264 80 G HA3 -0.207 3.755 3.960 0.004 0.000 0.264 80 G C -0.078 174.802 174.900 -0.034 0.000 0.975 80 G CA 0.004 45.093 45.100 -0.019 0.000 0.642 80 G HN 0.711 nan 8.290 nan 0.000 0.536 81 D N -0.074 120.298 120.400 -0.046 0.000 2.268 81 D HA 0.631 5.273 4.640 0.004 0.000 0.249 81 D C 0.181 176.443 176.300 -0.063 0.000 1.008 81 D CA -0.305 53.654 54.000 -0.067 0.000 0.939 81 D CB 1.292 42.015 40.800 -0.128 0.000 1.170 81 D HN 0.005 nan 8.370 nan 0.000 0.468 82 I N 1.244 121.790 120.570 -0.039 0.000 2.433 82 I HA 0.112 4.284 4.170 0.004 0.000 0.292 82 I C 0.792 176.911 176.117 0.002 0.000 1.001 82 I CA -0.670 60.621 61.300 -0.015 0.000 1.119 82 I CB 1.347 39.341 38.000 -0.009 0.000 1.289 82 I HN 0.260 nan 8.210 nan 0.000 0.438 83 S N 4.294 120.011 115.700 0.028 0.000 2.632 83 S HA 0.518 4.990 4.470 0.004 0.000 0.271 83 S C 1.185 175.820 174.600 0.057 0.000 1.260 83 S CA 0.013 58.257 58.200 0.073 0.000 1.010 83 S CB 1.727 65.022 63.200 0.159 0.000 0.965 83 S HN 0.717 nan 8.310 nan 0.000 0.534 84 A N 1.284 124.116 122.820 0.021 0.000 1.972 84 A HA 0.075 4.397 4.320 0.004 0.000 0.219 84 A C 1.620 179.111 177.584 -0.155 0.000 1.169 84 A CA 1.132 53.104 52.037 -0.108 0.000 0.635 84 A CB -1.085 17.779 19.000 -0.226 0.000 0.810 84 A HN 0.826 nan 8.150 nan 0.000 0.446 85 F N -0.603 119.352 119.950 0.008 0.000 2.186 85 F HA -0.096 4.433 4.527 0.004 0.000 0.299 85 F C 2.503 178.295 175.800 -0.012 0.000 1.090 85 F CA 1.514 59.518 58.000 0.006 0.000 1.307 85 F CB -0.458 38.559 39.000 0.028 0.000 1.019 85 F HN 0.103 nan 8.300 nan 0.000 0.489 86 M N -0.454 119.239 119.600 0.156 0.000 2.117 86 M HA -0.217 4.265 4.480 0.004 0.000 0.262 86 M C 2.197 178.505 176.300 0.012 0.000 1.065 86 M CA 1.629 56.969 55.300 0.067 0.000 1.114 86 M CB -0.621 32.010 32.600 0.051 0.000 1.361 86 M HN 0.170 nan 8.290 nan 0.000 0.408 87 L N -0.246 120.974 121.223 -0.004 0.000 1.994 87 L HA -0.235 4.107 4.340 0.004 0.000 0.208 87 L C 2.576 179.412 176.870 -0.057 0.000 1.071 87 L CA 1.258 56.079 54.840 -0.030 0.000 0.745 87 L CB -0.712 41.328 42.059 -0.032 0.000 0.892 87 L HN 0.210 nan 8.230 nan 0.000 0.431 88 K N 0.358 120.717 120.400 -0.067 0.000 2.032 88 K HA -0.237 4.086 4.320 0.004 0.000 0.209 88 K C 2.143 178.677 176.600 -0.109 0.000 1.048 88 K CA 1.490 57.724 56.287 -0.088 0.000 0.927 88 K CB -0.204 32.238 32.500 -0.097 0.000 0.712 88 K HN 0.117 nan 8.250 nan 0.000 0.441 89 E N -0.193 119.968 120.200 -0.064 0.000 2.204 89 E HA -0.095 4.257 4.350 0.004 0.000 0.194 89 E C 1.428 177.928 176.600 -0.166 0.000 0.989 89 E CA 1.059 57.405 56.400 -0.090 0.000 0.824 89 E CB -0.012 29.675 29.700 -0.020 0.000 0.756 89 E HN 0.393 nan 8.360 nan 0.000 0.477 90 A N -0.289 122.446 122.820 -0.142 0.000 2.119 90 A HA 0.191 4.513 4.320 0.004 0.000 0.216 90 A C 1.679 179.095 177.584 -0.279 0.000 1.152 90 A CA 1.277 53.223 52.037 -0.151 0.000 0.708 90 A CB -0.027 18.935 19.000 -0.064 0.000 0.805 90 A HN 0.385 nan 8.150 nan 0.000 0.460 91 G N -2.648 105.932 108.800 -0.366 0.000 2.198 91 G HA2 0.240 4.202 3.960 0.004 0.000 0.156 91 G HA3 0.240 4.202 3.960 0.004 0.000 0.156 91 G C 0.288 175.129 174.900 -0.099 0.000 1.012 91 G CA 0.013 44.790 45.100 -0.538 0.000 0.692 91 G HN 1.347 nan 8.290 nan 0.000 0.492 92 A N 0.625 123.411 122.820 -0.057 0.000 2.425 92 A HA 0.720 5.042 4.320 0.004 0.000 0.249 92 A C 1.458 179.063 177.584 0.035 0.000 1.084 92 A CA 1.090 53.139 52.037 0.021 0.000 0.781 92 A CB 0.610 19.616 19.000 0.010 0.000 1.019 92 A HN 1.512 nan 8.150 nan 0.000 0.490 93 S N 0.661 116.438 115.700 0.128 0.000 2.512 93 S HA 0.272 4.744 4.470 0.004 0.000 0.216 93 S C 0.279 174.887 174.600 0.013 0.000 1.006 93 S CA 0.130 58.401 58.200 0.120 0.000 0.915 93 S CB -0.150 63.206 63.200 0.260 0.000 0.824 93 S HN 0.796 nan 8.310 nan 0.000 0.497 94 H N -0.386 118.712 119.070 0.047 0.000 2.928 94 H HA 0.798 5.356 4.556 0.003 0.000 0.371 94 H C -1.396 173.951 175.328 0.032 0.000 1.186 94 H CA -0.669 55.415 56.048 0.060 0.000 1.134 94 H CB 2.085 31.921 29.762 0.123 0.000 1.824 94 H HN 0.108 nan 8.280 nan 0.000 0.554 95 V N 3.113 123.102 119.914 0.125 0.000 2.777 95 V HA 0.369 4.492 4.120 0.004 0.000 0.306 95 V C -0.926 175.210 176.094 0.071 0.000 1.112 95 V CA -0.623 61.719 62.300 0.069 0.000 0.917 95 V CB 1.290 33.118 31.823 0.009 0.000 1.018 95 V HN 0.691 nan 8.190 nan 0.000 0.426 96 I N 7.331 127.945 120.570 0.075 0.000 2.533 96 I HA 0.334 4.506 4.170 0.004 0.000 0.284 96 I C -0.242 175.907 176.117 0.053 0.000 1.109 96 I CA 0.454 61.802 61.300 0.080 0.000 1.412 96 I CB 0.603 38.663 38.000 0.100 0.000 1.396 96 I HN 0.432 nan 8.210 nan 0.000 0.543 97 I N 4.683 125.280 120.570 0.045 0.000 2.582 97 I HA 0.379 4.551 4.170 0.004 0.000 0.292 97 I C 0.697 176.835 176.117 0.034 0.000 1.066 97 I CA -0.534 60.777 61.300 0.019 0.000 1.053 97 I CB 1.974 39.954 38.000 -0.034 0.000 1.241 97 I HN 0.819 nan 8.210 nan 0.000 0.421 98 G N 3.410 112.237 108.800 0.046 0.000 2.160 98 G HA2 -0.244 3.718 3.960 0.004 0.000 0.244 98 G HA3 -0.244 3.718 3.960 0.004 0.000 0.244 98 G C 0.289 175.223 174.900 0.058 0.000 1.022 98 G CA -0.141 44.985 45.100 0.043 0.000 0.741 98 G HN 0.811 nan 8.290 nan 0.000 0.508 99 H N 1.149 120.228 119.070 0.015 0.000 2.972 99 H HA 0.245 4.803 4.556 0.004 0.000 0.343 99 H C 2.099 177.431 175.328 0.007 0.000 1.054 99 H CA 1.096 57.149 56.048 0.008 0.000 1.412 99 H CB 0.964 30.737 29.762 0.019 0.000 1.385 99 H HN 0.410 nan 8.280 nan 0.000 0.600 100 S N 2.959 118.489 115.700 -0.283 0.000 2.420 100 S HA -0.200 4.273 4.470 0.004 0.000 0.237 100 S C 1.489 176.137 174.600 0.081 0.000 1.023 100 S CA 1.597 59.734 58.200 -0.106 0.000 0.991 100 S CB -0.162 62.907 63.200 -0.219 0.000 0.792 100 S HN 0.766 nan 8.310 nan 0.000 0.488 101 E N 0.884 121.285 120.200 0.335 0.000 2.268 101 E HA -0.023 4.329 4.350 0.004 0.000 0.195 101 E C 2.393 179.075 176.600 0.137 0.000 0.995 101 E CA 0.856 57.380 56.400 0.206 0.000 0.836 101 E CB -0.021 29.791 29.700 0.188 0.000 0.763 101 E HN 0.606 nan 8.360 nan 0.000 0.491 102 R N -0.289 120.333 120.500 0.202 0.000 2.195 102 R HA 0.184 4.527 4.340 0.004 0.000 0.197 102 R C 2.185 178.585 176.300 0.167 0.000 0.990 102 R CA 0.015 56.270 56.100 0.260 0.000 1.048 102 R CB 0.099 30.573 30.300 0.289 0.000 0.997 102 R HN -0.027 nan 8.270 nan 0.000 0.502 103 R N 0.595 121.156 120.500 0.103 0.000 2.081 103 R HA -0.112 4.230 4.340 0.004 0.000 0.235 103 R C 2.408 178.728 176.300 0.034 0.000 1.131 103 R CA 2.209 58.346 56.100 0.061 0.000 0.960 103 R CB -0.474 29.844 30.300 0.029 0.000 0.856 103 R HN 0.337 nan 8.270 nan 0.000 0.436 104 T N -1.273 113.286 114.554 0.008 0.000 2.643 104 T HA -0.066 4.286 4.350 0.004 0.000 0.256 104 T C 2.056 176.711 174.700 -0.075 0.000 1.061 104 T CA 1.282 63.368 62.100 -0.024 0.000 1.163 104 T CB -0.749 68.103 68.868 -0.027 0.000 0.865 104 T HN -0.024 nan 8.240 nan 0.000 0.407 105 V N 0.445 120.262 119.914 -0.163 0.000 2.407 105 V HA -0.072 4.050 4.120 0.004 0.000 0.248 105 V C 2.130 177.956 176.094 -0.447 0.000 1.055 105 V CA 1.445 63.526 62.300 -0.365 0.000 1.049 105 V CB -0.928 30.545 31.823 -0.584 0.000 0.662 105 V HN 0.563 nan 8.190 nan 0.000 0.455 106 Y N -0.762 119.554 120.300 0.026 0.000 2.485 106 Y HA 0.332 4.884 4.550 0.004 0.000 0.260 106 Y C 1.068 176.981 175.900 0.021 0.000 1.173 106 Y CA -0.964 57.152 58.100 0.026 0.000 1.252 106 Y CB -0.183 38.295 38.460 0.030 0.000 1.123 106 Y HN 0.189 nan 8.280 nan 0.000 0.524 107 Q N 0.706 120.561 119.800 0.092 0.000 2.451 107 Q HA -0.251 4.091 4.340 0.004 0.000 0.305 107 Q C -0.860 175.180 176.000 0.067 0.000 1.345 107 Q CA 0.709 56.549 55.803 0.061 0.000 0.854 107 Q CB -1.899 26.868 28.738 0.048 0.000 1.162 107 Q HN 0.639 nan 8.270 nan 0.000 0.440 108 E N 0.941 121.189 120.200 0.080 0.000 2.029 108 E HA 0.211 4.563 4.350 0.004 0.000 0.276 108 E C 0.661 177.275 176.600 0.024 0.000 1.163 108 E CA 0.106 56.538 56.400 0.054 0.000 0.909 108 E CB 0.461 30.200 29.700 0.065 0.000 1.046 108 E HN 0.403 nan 8.360 nan 0.000 0.406 109 S N 2.527 118.230 115.700 0.005 0.000 2.608 109 S HA 0.019 4.492 4.470 0.004 0.000 0.261 109 S C 0.812 175.403 174.600 -0.015 0.000 1.314 109 S CA -0.695 57.502 58.200 -0.006 0.000 0.992 109 S CB 0.973 64.163 63.200 -0.016 0.000 0.935 109 S HN 0.377 nan 8.310 nan 0.000 0.564 110 D N 1.193 121.585 120.400 -0.013 0.000 2.149 110 D HA -0.090 4.552 4.640 0.004 0.000 0.198 110 D C 2.165 178.441 176.300 -0.040 0.000 0.990 110 D CA 1.718 55.706 54.000 -0.019 0.000 0.839 110 D CB -0.784 40.012 40.800 -0.007 0.000 0.948 110 D HN 0.697 nan 8.370 nan 0.000 0.460 111 A N 0.816 123.607 122.820 -0.049 0.000 1.898 111 A HA -0.112 4.210 4.320 0.004 0.000 0.216 111 A C 2.379 179.902 177.584 -0.102 0.000 1.181 111 A CA 0.712 52.705 52.037 -0.073 0.000 0.620 111 A CB -0.623 18.332 19.000 -0.075 0.000 0.819 111 A HN 0.155 nan 8.150 nan 0.000 0.442 112 I N -0.531 119.984 120.570 -0.091 0.000 2.179 112 I HA -0.216 3.957 4.170 0.004 0.000 0.242 112 I C 2.372 178.435 176.117 -0.090 0.000 1.088 112 I CA 1.112 62.351 61.300 -0.101 0.000 1.357 112 I CB -0.259 37.703 38.000 -0.063 0.000 1.051 112 I HN 0.156 nan 8.210 nan 0.000 0.409 113 V N 0.782 120.655 119.914 -0.069 0.000 2.287 113 V HA -0.319 3.803 4.120 0.004 0.000 0.248 113 V C 2.627 178.649 176.094 -0.119 0.000 1.053 113 V CA 2.055 64.311 62.300 -0.074 0.000 1.027 113 V CB -0.795 31.001 31.823 -0.046 0.000 0.646 113 V HN 0.424 nan 8.190 nan 0.000 0.447 114 R N 0.205 120.634 120.500 -0.118 0.000 2.096 114 R HA -0.220 4.123 4.340 0.004 0.000 0.240 114 R C 2.266 178.445 176.300 -0.202 0.000 1.139 114 R CA 1.916 57.921 56.100 -0.158 0.000 0.952 114 R CB -0.471 29.763 30.300 -0.111 0.000 0.854 114 R HN 0.498 nan 8.270 nan 0.000 0.436 115 A N 0.968 123.691 122.820 -0.162 0.000 1.933 115 A HA -0.157 4.165 4.320 0.004 0.000 0.218 115 A C 1.969 179.477 177.584 -0.128 0.000 1.175 115 A CA 1.542 53.491 52.037 -0.147 0.000 0.628 115 A CB -0.272 18.622 19.000 -0.175 0.000 0.814 115 A HN 0.364 nan 8.150 nan 0.000 0.444 116 K N -0.411 119.909 120.400 -0.133 0.000 2.026 116 K HA -0.068 4.254 4.320 0.004 0.000 0.208 116 K C 1.869 178.328 176.600 -0.233 0.000 1.048 116 K CA 1.402 57.606 56.287 -0.139 0.000 0.929 116 K CB -0.416 32.015 32.500 -0.115 0.000 0.713 116 K HN 0.289 nan 8.250 nan 0.000 0.439 117 V N 1.979 121.695 119.914 -0.330 0.000 2.287 117 V HA -0.313 3.810 4.120 0.004 0.000 0.248 117 V C 2.272 177.839 176.094 -0.878 0.000 1.053 117 V CA 1.820 63.766 62.300 -0.591 0.000 1.027 117 V CB -0.595 30.835 31.823 -0.654 0.000 0.646 117 V HN 0.364 nan 8.190 nan 0.000 0.447 118 Q N -0.207 119.192 119.800 -0.669 0.000 2.096 118 Q HA -0.225 4.117 4.340 0.004 0.000 0.204 118 Q C 2.411 178.298 176.000 -0.190 0.000 0.982 118 Q CA 1.936 57.475 55.803 -0.440 0.000 0.850 118 Q CB -0.474 28.144 28.738 -0.201 0.000 0.901 118 Q HN 0.696 nan 8.270 nan 0.000 0.422 119 A N 1.016 123.747 122.820 -0.148 0.000 1.902 119 A HA -0.134 4.188 4.320 0.004 0.000 0.217 119 A C 2.312 179.814 177.584 -0.136 0.000 1.181 119 A CA 1.561 53.559 52.037 -0.064 0.000 0.623 119 A CB -0.851 18.130 19.000 -0.031 0.000 0.818 119 A HN 0.412 nan 8.150 nan 0.000 0.443 120 A N -1.038 121.670 122.820 -0.187 0.000 1.883 120 A HA -0.176 4.146 4.320 0.004 0.000 0.217 120 A C 1.973 179.541 177.584 -0.027 0.000 1.186 120 A CA 1.619 53.562 52.037 -0.155 0.000 0.624 120 A CB -0.852 18.052 19.000 -0.160 0.000 0.822 120 A HN 0.742 nan 8.150 nan 0.000 0.444 121 W N 0.053 121.275 121.300 -0.129 0.000 2.388 121 W HA -0.028 4.635 4.660 0.005 0.000 0.294 121 W C 2.459 178.904 176.519 -0.122 0.000 1.212 121 W CA 0.802 58.076 57.345 -0.118 0.000 1.271 121 W CB -0.859 28.554 29.460 -0.080 0.000 1.126 121 W HN 0.377 nan 8.180 nan 0.000 0.535 122 R N 0.150 120.719 120.500 0.116 0.000 2.096 122 R HA -0.070 4.272 4.340 0.004 0.000 0.235 122 R C 2.113 178.330 176.300 -0.137 0.000 1.127 122 R CA 1.598 57.745 56.100 0.077 0.000 0.968 122 R CB -0.745 29.666 30.300 0.186 0.000 0.861 122 R HN 0.039 nan 8.270 nan 0.000 0.440 123 A N -0.038 122.465 122.820 -0.527 0.000 2.251 123 A HA 0.236 4.558 4.320 0.004 0.000 0.209 123 A C 1.288 178.686 177.584 -0.311 0.000 1.187 123 A CA 0.668 52.192 52.037 -0.855 0.000 0.823 123 A CB 0.088 18.400 19.000 -1.146 0.000 0.846 123 A HN 0.441 nan 8.150 nan 0.000 0.486 124 G N -0.911 107.801 108.800 -0.147 0.000 2.147 124 G HA2 -0.199 3.763 3.960 0.004 0.000 0.244 124 G HA3 -0.199 3.763 3.960 0.004 0.000 0.244 124 G C -0.033 174.816 174.900 -0.086 0.000 1.005 124 G CA 0.315 45.367 45.100 -0.080 0.000 0.713 124 G HN 0.436 nan 8.290 nan 0.000 0.515 125 L N 0.153 121.328 121.223 -0.080 0.000 2.357 125 L HA 0.570 4.912 4.340 0.004 0.000 0.273 125 L C 0.921 177.757 176.870 -0.056 0.000 1.080 125 L CA -1.237 53.548 54.840 -0.091 0.000 0.803 125 L CB 1.639 43.645 42.059 -0.088 0.000 1.174 125 L HN -0.066 nan 8.230 nan 0.000 0.443 126 V N 2.221 121.999 119.914 -0.227 0.000 2.488 126 V HA 0.301 4.423 4.120 0.004 0.000 0.277 126 V C 0.608 176.665 176.094 -0.062 0.000 1.046 126 V CA -0.520 61.658 62.300 -0.203 0.000 0.986 126 V CB 1.136 32.636 31.823 -0.538 0.000 0.989 126 V HN 0.849 nan 8.190 nan 0.000 0.475 127 A N 6.046 128.907 122.820 0.068 0.000 2.309 127 A HA 0.612 4.934 4.320 0.004 0.000 0.290 127 A C -0.387 177.223 177.584 0.042 0.000 1.206 127 A CA -0.329 51.728 52.037 0.033 0.000 0.850 127 A CB 0.229 19.210 19.000 -0.032 0.000 1.118 127 A HN 0.900 nan 8.150 nan 0.000 0.523 128 L N 5.071 126.326 121.223 0.054 0.000 2.287 128 L HA 0.456 4.798 4.340 0.004 0.000 0.280 128 L C -0.918 175.979 176.870 0.044 0.000 1.055 128 L CA -0.479 54.395 54.840 0.055 0.000 0.863 128 L CB 0.016 42.137 42.059 0.104 0.000 1.245 128 L HN 0.629 nan 8.230 nan 0.000 0.432 129 I N 3.601 124.187 120.570 0.027 0.000 2.371 129 I HA 0.190 4.362 4.170 0.004 0.000 0.290 129 I C -0.178 175.954 176.117 0.025 0.000 1.028 129 I CA -0.372 60.938 61.300 0.017 0.000 1.345 129 I CB 0.968 38.972 38.000 0.008 0.000 1.407 129 I HN 0.519 nan 8.210 nan 0.000 0.501 130 C N 6.758 126.067 119.300 0.015 0.000 2.341 130 C HA 0.686 5.148 4.460 0.004 0.000 0.338 130 C C 0.387 175.372 174.990 -0.009 0.000 1.257 130 C CA -0.595 58.415 59.018 -0.014 0.000 1.883 130 C CB 0.667 28.360 27.740 -0.078 0.000 2.334 130 C HN 0.632 nan 8.230 nan 0.000 0.524 131 V N 0.859 120.783 119.914 0.017 0.000 3.040 131 V HA 1.112 5.234 4.120 0.004 0.000 0.312 131 V C -0.205 175.933 176.094 0.074 0.000 1.115 131 V CA -0.078 62.256 62.300 0.058 0.000 0.998 131 V CB 1.492 33.382 31.823 0.111 0.000 1.042 131 V HN 1.447 nan 8.190 nan 0.000 0.433 132 G N 1.249 110.106 108.800 0.095 0.000 2.376 132 G HA2 0.470 4.432 3.960 0.004 0.000 0.302 132 G HA3 0.470 4.432 3.960 0.004 0.000 0.302 132 G C -1.409 173.551 174.900 0.099 0.000 1.586 132 G CA -0.169 44.996 45.100 0.109 0.000 0.907 132 G HN 1.309 nan 8.290 nan 0.000 0.655 133 E N 0.055 120.367 120.200 0.185 0.000 2.248 133 E HA 0.643 4.995 4.350 0.004 0.000 0.272 133 E C 0.516 177.215 176.600 0.166 0.000 1.008 133 E CA -0.146 56.359 56.400 0.177 0.000 0.856 133 E CB 1.347 31.181 29.700 0.225 0.000 1.120 133 E HN 0.787 nan 8.360 nan 0.000 0.397 134 T N -0.313 114.320 114.554 0.132 0.000 2.788 134 T HA 0.114 4.466 4.350 0.004 0.000 0.287 134 T C 1.286 176.109 174.700 0.206 0.000 1.007 134 T CA -0.634 61.540 62.100 0.124 0.000 1.005 134 T CB 0.666 69.579 68.868 0.075 0.000 1.012 134 T HN 0.417 nan 8.240 nan 0.000 0.530 135 L N 1.546 122.891 121.223 0.204 0.000 2.042 135 L HA 0.039 4.381 4.340 0.004 0.000 0.210 135 L C 3.084 180.016 176.870 0.104 0.000 1.076 135 L CA 2.786 57.751 54.840 0.208 0.000 0.749 135 L CB -1.583 40.577 42.059 0.169 0.000 0.893 135 L HN 1.033 nan 8.230 nan 0.000 0.432 136 E N -0.528 119.718 120.200 0.077 0.000 2.110 136 E HA -0.274 4.079 4.350 0.004 0.000 0.193 136 E C 1.995 178.618 176.600 0.038 0.000 0.988 136 E CA 1.614 58.040 56.400 0.044 0.000 0.804 136 E CB -0.858 28.863 29.700 0.036 0.000 0.745 136 E HN 0.765 nan 8.360 nan 0.000 0.458 137 E N -0.695 119.539 120.200 0.057 0.000 2.072 137 E HA -0.148 4.204 4.350 0.004 0.000 0.191 137 E C 2.390 179.011 176.600 0.035 0.000 0.985 137 E CA 1.274 57.705 56.400 0.050 0.000 0.801 137 E CB -0.071 29.671 29.700 0.070 0.000 0.750 137 E HN 0.378 nan 8.360 nan 0.000 0.452 138 R N 1.509 122.036 120.500 0.045 0.000 2.066 138 R HA -0.143 4.199 4.340 0.004 0.000 0.232 138 R C 2.352 178.604 176.300 -0.079 0.000 1.131 138 R CA 2.547 58.622 56.100 -0.042 0.000 0.955 138 R CB -0.684 29.530 30.300 -0.143 0.000 0.851 138 R HN 0.041 nan 8.270 nan 0.000 0.432 139 K N -0.093 120.276 120.400 -0.053 0.000 2.152 139 K HA -0.020 4.302 4.320 0.004 0.000 0.206 139 K C 2.146 178.723 176.600 -0.037 0.000 1.048 139 K CA 1.942 58.199 56.287 -0.050 0.000 0.933 139 K CB -1.014 31.472 32.500 -0.024 0.000 0.721 139 K HN 0.386 nan 8.250 nan 0.000 0.447 140 S N 0.391 116.078 115.700 -0.022 0.000 2.650 140 S HA 0.100 4.572 4.470 0.004 0.000 0.219 140 S C 0.056 174.642 174.600 -0.024 0.000 0.960 140 S CA 0.211 58.401 58.200 -0.017 0.000 0.925 140 S CB -0.446 62.752 63.200 -0.004 0.000 0.775 140 S HN 0.737 nan 8.310 nan 0.000 0.525 141 N N 0.049 118.727 118.700 -0.038 0.000 2.735 141 N HA -0.206 4.536 4.740 0.004 0.000 0.248 141 N C 0.484 175.971 175.510 -0.037 0.000 1.083 141 N CA 0.896 53.919 53.050 -0.045 0.000 0.703 141 N CB -1.194 37.267 38.487 -0.043 0.000 1.005 141 N HN 0.519 nan 8.380 nan 0.000 0.550 142 K N -0.591 119.794 120.400 -0.024 0.000 2.399 142 K HA 0.425 4.747 4.320 0.004 0.000 0.204 142 K C 1.371 177.960 176.600 -0.019 0.000 1.023 142 K CA 0.542 56.820 56.287 -0.016 0.000 1.127 142 K CB 0.021 32.523 32.500 0.004 0.000 0.856 142 K HN 0.164 nan 8.250 nan 0.000 0.514 143 V N 1.144 121.038 119.914 -0.033 0.000 2.287 143 V HA -0.283 3.839 4.120 0.004 0.000 0.248 143 V C 2.380 178.407 176.094 -0.111 0.000 1.053 143 V CA 1.988 64.274 62.300 -0.023 0.000 1.027 143 V CB -0.525 31.287 31.823 -0.020 0.000 0.646 143 V HN 0.602 nan 8.190 nan 0.000 0.447 144 L N -0.433 120.650 121.223 -0.234 0.000 2.109 144 L HA -0.113 4.229 4.340 0.004 0.000 0.207 144 L C 2.374 179.171 176.870 -0.121 0.000 1.086 144 L CA 1.295 55.868 54.840 -0.445 0.000 0.760 144 L CB -0.763 40.918 42.059 -0.630 0.000 0.910 144 L HN 0.319 nan 8.230 nan 0.000 0.437 145 D N -0.016 120.360 120.400 -0.040 0.000 2.117 145 D HA -0.148 4.495 4.640 0.004 0.000 0.197 145 D C 2.344 178.673 176.300 0.049 0.000 0.987 145 D CA 1.061 55.079 54.000 0.030 0.000 0.829 145 D CB -0.174 40.637 40.800 0.018 0.000 0.961 145 D HN 0.054 nan 8.370 nan 0.000 0.460 146 V N 0.931 120.868 119.914 0.037 0.000 2.307 146 V HA -0.197 3.925 4.120 0.004 0.000 0.245 146 V C 2.640 178.784 176.094 0.083 0.000 1.045 146 V CA 1.117 63.452 62.300 0.058 0.000 1.024 146 V CB -0.447 31.415 31.823 0.065 0.000 0.651 146 V HN 0.196 nan 8.190 nan 0.000 0.449 147 L N -0.404 120.875 121.223 0.093 0.000 2.083 147 L HA -0.188 4.154 4.340 0.004 0.000 0.209 147 L C 2.637 179.626 176.870 0.198 0.000 1.083 147 L CA 1.921 56.851 54.840 0.150 0.000 0.752 147 L CB -1.061 41.088 42.059 0.150 0.000 0.899 147 L HN 0.368 nan 8.230 nan 0.000 0.433 148 T N -0.746 113.953 114.554 0.241 0.000 2.665 148 T HA -0.288 4.065 4.350 0.004 0.000 0.268 148 T C 2.003 176.759 174.700 0.094 0.000 1.035 148 T CA 1.765 63.979 62.100 0.190 0.000 1.151 148 T CB -0.238 68.747 68.868 0.196 0.000 0.862 148 T HN 0.301 nan 8.240 nan 0.000 0.438 149 R N 0.664 121.211 120.500 0.078 0.000 2.062 149 R HA -0.070 4.272 4.340 0.004 0.000 0.231 149 R C 2.571 178.899 176.300 0.046 0.000 1.136 149 R CA 1.425 57.554 56.100 0.049 0.000 0.948 149 R CB -0.164 30.160 30.300 0.041 0.000 0.845 149 R HN 0.476 nan 8.270 nan 0.000 0.430 150 Q N 0.284 120.120 119.800 0.060 0.000 2.084 150 Q HA -0.157 4.185 4.340 0.004 0.000 0.202 150 Q C 2.320 178.353 176.000 0.055 0.000 0.978 150 Q CA 1.610 57.445 55.803 0.053 0.000 0.844 150 Q CB -0.083 28.695 28.738 0.065 0.000 0.898 150 Q HN 0.391 nan 8.270 nan 0.000 0.426 151 L N 0.362 121.628 121.223 0.072 0.000 2.046 151 L HA -0.214 4.129 4.340 0.004 0.000 0.208 151 L C 2.480 179.384 176.870 0.057 0.000 1.077 151 L CA 1.101 55.983 54.840 0.071 0.000 0.747 151 L CB -0.306 41.797 42.059 0.073 0.000 0.896 151 L HN 0.219 nan 8.230 nan 0.000 0.432 152 E N 0.503 120.722 120.200 0.032 0.000 2.031 152 E HA -0.162 4.190 4.350 0.004 0.000 0.193 152 E C 2.100 178.712 176.600 0.019 0.000 0.994 152 E CA 1.664 58.069 56.400 0.008 0.000 0.800 152 E CB -0.454 29.239 29.700 -0.011 0.000 0.752 152 E HN 0.300 nan 8.360 nan 0.000 0.447 153 G N -0.931 107.878 108.800 0.015 0.000 2.421 153 G HA2 -0.152 3.810 3.960 0.004 0.000 0.217 153 G HA3 -0.152 3.810 3.960 0.004 0.000 0.217 153 G C 1.754 176.653 174.900 -0.002 0.000 1.143 153 G CA 0.767 45.868 45.100 0.003 0.000 0.784 153 G HN 0.287 nan 8.290 nan 0.000 0.541 154 S N -0.231 115.474 115.700 0.009 0.000 2.446 154 S HA 0.180 4.652 4.470 0.004 0.000 0.225 154 S C 0.436 175.027 174.600 -0.015 0.000 1.016 154 S CA 0.007 58.202 58.200 -0.009 0.000 0.943 154 S CB 0.029 63.231 63.200 0.004 0.000 0.786 154 S HN 0.082 nan 8.310 nan 0.000 0.508 155 L N 2.939 124.188 121.223 0.043 0.000 2.265 155 L HA 0.421 4.763 4.340 0.004 0.000 0.288 155 L C -2.461 174.480 176.870 0.119 0.000 1.058 155 L CA -2.173 52.724 54.840 0.095 0.000 0.809 155 L CB 0.378 42.571 42.059 0.224 0.000 1.179 155 L HN -0.072 nan 8.230 nan 0.000 0.429 156 P HA 0.125 nan 4.420 nan 0.000 0.274 156 P C -0.917 176.584 177.300 0.335 0.000 1.237 156 P CA -0.613 62.557 63.100 0.117 0.000 0.793 156 P CB 0.474 32.139 31.700 -0.058 0.000 0.977 157 D N 0.348 120.909 120.400 0.268 0.000 2.449 157 D HA 0.271 4.914 4.640 0.004 0.000 0.236 157 D C 1.586 178.094 176.300 0.346 0.000 1.149 157 D CA 1.544 55.721 54.000 0.296 0.000 0.878 157 D CB -0.113 40.785 40.800 0.162 0.000 1.198 157 D HN 0.707 nan 8.370 nan 0.000 0.446 158 G N 0.172 109.134 108.800 0.271 0.000 2.176 158 G HA2 -0.128 3.834 3.960 0.004 0.000 0.232 158 G HA3 -0.128 3.834 3.960 0.004 0.000 0.232 158 G C 0.457 175.201 174.900 -0.261 0.000 0.986 158 G CA 0.169 45.291 45.100 0.037 0.000 0.643 158 G HN 0.848 nan 8.290 nan 0.000 0.522 159 A N 0.354 123.107 122.820 -0.112 0.000 2.445 159 A HA 0.749 5.072 4.320 0.004 0.000 0.242 159 A C 0.855 178.062 177.584 -0.629 0.000 1.075 159 A CA 1.546 53.332 52.037 -0.418 0.000 0.777 159 A CB 0.363 19.064 19.000 -0.498 0.000 1.013 159 A HN 1.950 nan 8.150 nan 0.000 0.493 160 T N -2.427 111.825 114.554 -0.503 0.000 2.838 160 T HA 0.630 4.983 4.350 0.004 0.000 0.292 160 T C 0.753 175.292 174.700 -0.269 0.000 1.113 160 T CA -0.004 61.875 62.100 -0.368 0.000 1.008 160 T CB 1.321 70.003 68.868 -0.311 0.000 1.259 160 T HN 1.363 nan 8.240 nan 0.000 0.520 161 A N -0.169 122.547 122.820 -0.175 0.000 2.168 161 A HA 0.120 4.442 4.320 0.004 0.000 0.215 161 A C 1.765 179.290 177.584 -0.099 0.000 1.152 161 A CA 1.187 53.160 52.037 -0.107 0.000 0.716 161 A CB -0.882 18.089 19.000 -0.049 0.000 0.794 161 A HN 0.838 nan 8.150 nan 0.000 0.465 162 E N 0.246 120.366 120.200 -0.132 0.000 2.190 162 E HA -0.064 4.288 4.350 0.004 0.000 0.191 162 E C 1.437 177.946 176.600 -0.152 0.000 0.978 162 E CA 1.106 57.434 56.400 -0.120 0.000 0.839 162 E CB -0.083 29.541 29.700 -0.127 0.000 0.787 162 E HN 0.834 nan 8.360 nan 0.000 0.473 163 N N 0.527 119.096 118.700 -0.219 0.000 2.205 163 N HA 0.072 4.814 4.740 0.004 0.000 0.201 163 N C 0.262 175.804 175.510 0.053 0.000 1.128 163 N CA -0.063 52.856 53.050 -0.219 0.000 0.867 163 N CB 0.157 38.248 38.487 -0.660 0.000 0.996 163 N HN 0.270 nan 8.380 nan 0.000 0.503 164 I N -3.399 117.172 120.570 0.001 0.000 2.969 164 I HA 0.648 4.820 4.170 0.004 0.000 0.307 164 I C -1.329 174.764 176.117 -0.041 0.000 1.149 164 I CA -1.367 59.962 61.300 0.049 0.000 1.008 164 I CB 2.278 40.331 38.000 0.088 0.000 1.232 164 I HN -0.271 nan 8.210 nan 0.000 0.435 165 I N 4.050 124.594 120.570 -0.042 0.000 2.686 165 I HA 0.486 4.658 4.170 0.004 0.000 0.295 165 I C -0.928 175.178 176.117 -0.018 0.000 1.114 165 I CA -0.616 60.634 61.300 -0.084 0.000 1.038 165 I CB 2.585 40.447 38.000 -0.229 0.000 1.238 165 I HN 0.485 nan 8.210 nan 0.000 0.420 166 I N 4.250 124.826 120.570 0.011 0.000 2.412 166 I HA 0.629 4.801 4.170 0.004 0.000 0.296 166 I C -0.017 176.141 176.117 0.068 0.000 0.987 166 I CA -0.489 60.836 61.300 0.041 0.000 1.180 166 I CB 1.918 39.947 38.000 0.049 0.000 1.340 166 I HN 0.600 nan 8.210 nan 0.000 0.455 167 A N 5.691 128.552 122.820 0.069 0.000 2.318 167 A HA 0.479 4.801 4.320 0.004 0.000 0.317 167 A C -1.300 176.333 177.584 0.082 0.000 1.159 167 A CA -0.400 51.686 52.037 0.083 0.000 0.799 167 A CB 0.644 19.674 19.000 0.049 0.000 1.194 167 A HN 0.605 nan 8.150 nan 0.000 0.479 168 Y N 2.046 122.334 120.300 -0.020 0.000 2.383 168 Y HA 0.391 4.944 4.550 0.004 0.000 0.344 168 Y C -0.028 175.801 175.900 -0.119 0.000 0.986 168 Y CA -0.421 57.659 58.100 -0.033 0.000 1.175 168 Y CB 0.718 39.184 38.460 0.009 0.000 1.152 168 Y HN 0.681 nan 8.280 nan 0.000 0.511 169 E N 9.031 128.833 120.200 -0.664 0.000 2.035 169 E HA 0.214 4.566 4.350 0.004 0.000 0.271 169 E C -2.482 173.527 176.600 -0.984 0.000 0.953 169 E CA -2.262 53.673 56.400 -0.776 0.000 0.777 169 E CB 0.714 30.108 29.700 -0.510 0.000 1.104 169 E HN 0.462 nan 8.360 nan 0.000 0.408 170 P HA -0.029 nan 4.420 nan 0.000 0.263 170 P C 0.984 177.679 177.300 -1.008 0.000 1.601 170 P CA 0.095 62.550 63.100 -1.074 0.000 1.161 170 P CB 0.400 31.439 31.700 -1.102 0.000 1.730 171 V N 3.465 123.052 119.914 -0.545 0.000 2.282 171 V HA -0.189 3.933 4.120 0.004 0.000 0.249 171 V C 1.898 177.840 176.094 -0.254 0.000 1.057 171 V CA 1.190 63.298 62.300 -0.319 0.000 1.032 171 V CB -1.631 30.107 31.823 -0.142 0.000 0.645 171 V HN 0.572 nan 8.190 nan 0.000 0.447 182 S N 0.779 116.464 115.700 -0.024 0.000 2.399 182 S HA -0.035 4.437 4.470 0.004 0.000 0.231 182 S C 2.339 176.926 174.600 -0.022 0.000 1.022 182 S CA 1.315 59.480 58.200 -0.058 0.000 0.983 182 S CB -1.033 62.136 63.200 -0.053 0.000 0.803 182 S HN 1.368 nan 8.310 nan 0.000 0.480 183 A N 2.360 125.183 122.820 0.004 0.000 1.873 183 A HA -0.060 4.262 4.320 0.004 0.000 0.215 183 A C 1.994 179.601 177.584 0.039 0.000 1.186 183 A CA 1.498 53.545 52.037 0.016 0.000 0.616 183 A CB -0.923 18.082 19.000 0.010 0.000 0.823 183 A HN 0.503 nan 8.150 nan 0.000 0.442 184 D N -0.020 120.418 120.400 0.063 0.000 2.106 184 D HA -0.144 4.498 4.640 0.004 0.000 0.191 184 D C 2.076 178.473 176.300 0.162 0.000 0.997 184 D CA 1.737 55.809 54.000 0.121 0.000 0.834 184 D CB -0.556 40.373 40.800 0.216 0.000 0.956 184 D HN 0.217 nan 8.370 nan 0.000 0.448 185 V N 1.358 121.354 119.914 0.136 0.000 2.358 185 V HA -0.200 3.922 4.120 0.004 0.000 0.246 185 V C 2.539 178.709 176.094 0.127 0.000 1.047 185 V CA 1.692 64.081 62.300 0.147 0.000 1.035 185 V CB -0.790 30.950 31.823 -0.139 0.000 0.658 185 V HN 0.186 nan 8.190 nan 0.000 0.452 186 A N -0.168 122.684 122.820 0.054 0.000 1.902 186 A HA -0.295 4.027 4.320 0.004 0.000 0.217 186 A C 2.274 179.939 177.584 0.136 0.000 1.181 186 A CA 2.172 54.256 52.037 0.079 0.000 0.623 186 A CB -0.510 18.512 19.000 0.038 0.000 0.818 186 A HN 0.641 nan 8.150 nan 0.000 0.443 187 E N -0.403 119.858 120.200 0.101 0.000 2.047 187 E HA -0.121 4.231 4.350 0.004 0.000 0.191 187 E C 1.867 178.529 176.600 0.103 0.000 0.987 187 E CA 1.383 57.838 56.400 0.091 0.000 0.799 187 E CB -0.148 29.577 29.700 0.041 0.000 0.752 187 E HN 0.273 nan 8.360 nan 0.000 0.449 188 V N 1.051 121.002 119.914 0.061 0.000 2.295 188 V HA -0.268 3.854 4.120 0.004 0.000 0.246 188 V C 2.281 178.403 176.094 0.046 0.000 1.049 188 V CA 2.130 64.393 62.300 -0.063 0.000 1.024 188 V CB -0.666 30.932 31.823 -0.375 0.000 0.648 188 V HN 0.452 nan 8.190 nan 0.000 0.447 189 H N -0.401 118.695 119.070 0.044 0.000 2.389 189 H HA -0.065 4.493 4.556 0.003 0.000 0.299 189 H C 2.364 177.763 175.328 0.118 0.000 1.081 189 H CA 1.368 57.485 56.048 0.114 0.000 1.345 189 H CB -0.019 29.844 29.762 0.168 0.000 1.393 189 H HN 0.470 nan 8.280 nan 0.000 0.520 190 A N 1.197 124.164 122.820 0.244 0.000 1.908 190 A HA -0.225 4.097 4.320 0.004 0.000 0.218 190 A C 2.237 179.901 177.584 0.132 0.000 1.181 190 A CA 1.538 53.646 52.037 0.118 0.000 0.627 190 A CB -1.062 18.050 19.000 0.186 0.000 0.818 190 A HN 0.414 nan 8.150 nan 0.000 0.445 191 F N 0.451 120.418 119.950 0.028 0.000 2.134 191 F HA -0.122 4.407 4.527 0.004 0.000 0.299 191 F C 1.979 177.803 175.800 0.039 0.000 1.097 191 F CA 1.741 59.765 58.000 0.040 0.000 1.264 191 F CB -0.150 38.850 39.000 0.001 0.000 1.001 191 F HN 0.182 nan 8.300 nan 0.000 0.479 192 I N -0.519 120.145 120.570 0.156 0.000 2.252 192 I HA -0.314 3.858 4.170 0.004 0.000 0.245 192 I C 2.420 178.534 176.117 -0.005 0.000 1.102 192 I CA 1.712 63.032 61.300 0.033 0.000 1.385 192 I CB -0.767 37.228 38.000 -0.009 0.000 1.064 192 I HN 0.206 nan 8.210 nan 0.000 0.414 193 H N 0.344 119.363 119.070 -0.084 0.000 2.352 193 H HA -0.275 4.283 4.556 0.003 0.000 0.299 193 H C 2.369 177.655 175.328 -0.071 0.000 1.097 193 H CA 2.221 58.201 56.048 -0.113 0.000 1.311 193 H CB -0.281 29.267 29.762 -0.357 0.000 1.377 193 H HN 0.345 nan 8.280 nan 0.000 0.504 194 H N 0.353 119.296 119.070 -0.211 0.000 2.353 194 H HA -0.095 4.463 4.556 0.003 0.000 0.300 194 H C 1.664 176.853 175.328 -0.231 0.000 1.090 194 H CA 1.294 57.203 56.048 -0.231 0.000 1.327 194 H CB 0.270 29.914 29.762 -0.196 0.000 1.383 194 H HN 0.189 nan 8.280 nan 0.000 0.508 195 K N 0.295 120.441 120.400 -0.422 0.000 2.063 195 K HA -0.128 4.195 4.320 0.004 0.000 0.208 195 K C 2.290 178.730 176.600 -0.268 0.000 1.048 195 K CA 0.964 56.999 56.287 -0.420 0.000 0.928 195 K CB -0.293 32.013 32.500 -0.323 0.000 0.713 195 K HN 0.382 nan 8.250 nan 0.000 0.442 196 M N -0.393 119.119 119.600 -0.146 0.000 2.132 196 M HA -0.136 4.347 4.480 0.004 0.000 0.263 196 M C 2.227 178.505 176.300 -0.037 0.000 1.065 196 M CA 1.577 56.884 55.300 0.012 0.000 1.122 196 M CB -1.285 31.346 32.600 0.051 0.000 1.365 196 M HN 0.265 nan 8.290 nan 0.000 0.411 197 H N 0.387 119.303 119.070 -0.257 0.000 2.353 197 H HA -0.052 4.506 4.556 0.003 0.000 0.300 197 H C 2.039 177.228 175.328 -0.231 0.000 1.090 197 H CA 2.284 58.198 56.048 -0.224 0.000 1.327 197 H CB 0.153 29.758 29.762 -0.263 0.000 1.383 197 H HN 0.251 nan 8.280 nan 0.000 0.508 198 S N -0.225 115.263 115.700 -0.354 0.000 2.370 198 S HA -0.166 4.306 4.470 0.004 0.000 0.226 198 S C 2.140 176.502 174.600 -0.397 0.000 1.033 198 S CA 1.524 59.483 58.200 -0.402 0.000 1.011 198 S CB -0.170 62.739 63.200 -0.485 0.000 0.852 198 S HN 0.474 nan 8.310 nan 0.000 0.457 199 R N -0.439 119.793 120.500 -0.446 0.000 2.080 199 R HA 0.105 4.447 4.340 0.004 0.000 0.222 199 R C 0.769 176.638 176.300 -0.717 0.000 1.107 199 R CA 1.080 56.782 56.100 -0.662 0.000 0.980 199 R CB -0.029 29.676 30.300 -0.992 0.000 0.879 199 R HN 0.377 nan 8.270 nan 0.000 0.439 200 F N 0.007 119.853 119.950 -0.174 0.000 2.682 200 F HA 0.411 4.940 4.527 0.003 0.000 0.308 200 F C 1.154 176.847 175.800 -0.179 0.000 1.093 200 F CA 0.326 58.242 58.000 -0.141 0.000 1.244 200 F CB 0.849 39.792 39.000 -0.094 0.000 1.052 200 F HN 0.309 nan 8.300 nan 0.000 0.573 201 G N 0.846 109.520 108.800 -0.210 0.000 2.539 201 G HA2 -0.341 3.622 3.960 0.004 0.000 0.256 201 G HA3 -0.341 3.622 3.960 0.004 0.000 0.256 201 G C 0.645 175.477 174.900 -0.113 0.000 1.233 201 G CA 0.338 45.241 45.100 -0.329 0.000 0.936 201 G HN 0.156 nan 8.290 nan 0.000 0.571 202 D N 0.905 121.314 120.400 0.017 0.000 2.123 202 D HA 0.074 4.717 4.640 0.004 0.000 0.196 202 D C 2.757 179.115 176.300 0.096 0.000 0.992 202 D CA 2.793 56.870 54.000 0.129 0.000 0.833 202 D CB -0.739 40.117 40.800 0.093 0.000 0.954 202 D HN 0.926 nan 8.370 nan 0.000 0.455 203 E N 0.698 120.930 120.200 0.053 0.000 2.153 203 E HA -0.076 4.276 4.350 0.004 0.000 0.194 203 E C 2.280 178.904 176.600 0.041 0.000 0.988 203 E CA 1.502 57.922 56.400 0.033 0.000 0.811 203 E CB -1.382 28.319 29.700 0.001 0.000 0.746 203 E HN 0.387 nan 8.360 nan 0.000 0.466 204 G N 0.245 109.094 108.800 0.082 0.000 2.422 204 G HA2 0.064 4.026 3.960 0.004 0.000 0.218 204 G HA3 0.064 4.026 3.960 0.004 0.000 0.218 204 G C 1.962 176.904 174.900 0.070 0.000 1.140 204 G CA 1.407 46.569 45.100 0.103 0.000 0.775 204 G HN 0.935 nan 8.290 nan 0.000 0.545 205 A N 0.403 123.276 122.820 0.089 0.000 2.125 205 A HA 0.064 4.386 4.320 0.004 0.000 0.219 205 A C 2.124 179.857 177.584 0.249 0.000 1.156 205 A CA 1.486 53.601 52.037 0.129 0.000 0.671 205 A CB -0.188 18.915 19.000 0.173 0.000 0.794 205 A HN 0.415 nan 8.150 nan 0.000 0.459 206 K N -0.613 119.872 120.400 0.142 0.000 2.374 206 K HA 0.292 4.614 4.320 0.004 0.000 0.196 206 K C -0.332 176.317 176.600 0.082 0.000 1.023 206 K CA -0.154 56.200 56.287 0.112 0.000 1.103 206 K CB 0.275 32.815 32.500 0.065 0.000 0.848 206 K HN 0.447 nan 8.250 nan 0.000 0.528 207 I N 2.557 123.172 120.570 0.076 0.000 2.533 207 I HA -0.011 4.161 4.170 0.004 0.000 0.284 207 I C 0.281 176.450 176.117 0.087 0.000 1.109 207 I CA -0.326 60.998 61.300 0.040 0.000 1.412 207 I CB 0.375 38.380 38.000 0.008 0.000 1.396 207 I HN -0.094 nan 8.210 nan 0.000 0.543 208 R N 6.283 126.811 120.500 0.047 0.000 2.489 208 R HA 0.378 4.720 4.340 0.004 0.000 0.287 208 R C -0.912 175.445 176.300 0.094 0.000 1.053 208 R CA 0.125 56.268 56.100 0.071 0.000 1.036 208 R CB 0.243 30.545 30.300 0.004 0.000 0.966 208 R HN 0.498 nan 8.270 nan 0.000 0.432 209 L N 5.320 126.647 121.223 0.173 0.000 2.319 209 L HA 0.434 4.776 4.340 0.004 0.000 0.281 209 L C -0.596 176.482 176.870 0.347 0.000 1.005 209 L CA -0.545 54.427 54.840 0.220 0.000 0.828 209 L CB 0.829 43.041 42.059 0.254 0.000 1.227 209 L HN 0.345 nan 8.230 nan 0.000 0.415 210 L N 2.800 124.210 121.223 0.312 0.000 2.322 210 L HA 0.419 4.761 4.340 0.004 0.000 0.279 210 L C -0.632 176.520 176.870 0.470 0.000 1.036 210 L CA -0.840 54.206 54.840 0.343 0.000 0.807 210 L CB 1.514 43.715 42.059 0.236 0.000 1.226 210 L HN 0.416 nan 8.230 nan 0.000 0.433 211 Y N 1.042 121.533 120.300 0.317 0.000 2.316 211 Y HA 0.462 5.014 4.550 0.003 0.000 0.331 211 Y C 0.718 176.707 175.900 0.149 0.000 1.083 211 Y CA -0.487 57.785 58.100 0.288 0.000 1.206 211 Y CB 1.569 40.106 38.460 0.128 0.000 1.195 211 Y HN 0.589 nan 8.280 nan 0.000 0.497 212 G N 3.991 112.333 108.800 -0.762 0.000 4.110 212 G HA2 0.316 4.279 3.960 0.004 0.000 0.292 212 G HA3 0.316 4.279 3.960 0.004 0.000 0.292 212 G C 0.428 174.893 174.900 -0.724 0.000 1.020 212 G CA 0.105 44.874 45.100 -0.551 0.000 0.808 212 G HN 1.060 nan 8.290 nan 0.000 0.474 213 G N 0.503 108.513 108.800 -1.317 0.000 2.485 213 G HA2 0.354 4.316 3.960 0.004 0.000 0.260 213 G HA3 0.354 4.316 3.960 0.004 0.000 0.260 213 G C 0.198 174.956 174.900 -0.237 0.000 1.459 213 G CA -0.181 44.522 45.100 -0.661 0.000 1.060 213 G HN 0.203 nan 8.290 nan 0.000 0.546 214 S N -0.306 115.379 115.700 -0.025 0.000 2.429 214 S HA 0.343 4.815 4.470 0.004 0.000 0.292 214 S C -0.131 174.548 174.600 0.131 0.000 1.183 214 S CA -0.291 57.931 58.200 0.036 0.000 1.088 214 S CB 0.480 63.698 63.200 0.029 0.000 1.018 214 S HN 0.394 nan 8.310 nan 0.000 0.511 215 V N 3.368 123.342 119.914 0.101 0.000 2.384 215 V HA 0.791 4.914 4.120 0.004 0.000 0.287 215 V C 0.347 176.481 176.094 0.067 0.000 1.020 215 V CA -0.649 61.720 62.300 0.114 0.000 0.850 215 V CB 1.049 32.946 31.823 0.123 0.000 0.987 215 V HN 0.798 nan 8.190 nan 0.000 0.436 216 K N 4.982 125.411 120.400 0.050 0.000 2.444 216 K HA 0.773 5.095 4.320 0.004 0.000 0.252 216 K C -2.555 174.053 176.600 0.012 0.000 0.993 216 K CA -1.713 54.594 56.287 0.033 0.000 0.847 216 K CB 0.972 33.492 32.500 0.032 0.000 1.340 216 K HN 0.371 nan 8.250 nan 0.000 0.446 217 P HA -0.237 nan 4.420 nan 0.000 0.217 217 P C 1.359 178.656 177.300 -0.003 0.000 1.148 217 P CA 2.338 65.433 63.100 -0.009 0.000 0.834 217 P CB 0.253 31.951 31.700 -0.003 0.000 0.783 218 S N -0.820 114.883 115.700 0.006 0.000 2.461 218 S HA -0.082 4.390 4.470 0.004 0.000 0.228 218 S C 1.420 176.029 174.600 0.016 0.000 1.005 218 S CA 0.985 59.189 58.200 0.008 0.000 0.942 218 S CB -1.085 62.120 63.200 0.009 0.000 0.776 218 S HN 0.237 nan 8.310 nan 0.000 0.514 219 N N 1.249 119.960 118.700 0.018 0.000 2.205 219 N HA 0.410 5.153 4.740 0.004 0.000 0.201 219 N C 1.207 176.720 175.510 0.005 0.000 1.128 219 N CA 0.431 53.492 53.050 0.018 0.000 0.867 219 N CB -0.257 38.243 38.487 0.022 0.000 0.996 219 N HN 0.368 nan 8.380 nan 0.000 0.503 220 A N 0.446 123.263 122.820 -0.004 0.000 1.930 220 A HA 0.010 4.332 4.320 0.004 0.000 0.217 220 A C 1.857 179.390 177.584 -0.084 0.000 1.175 220 A CA 0.757 52.762 52.037 -0.054 0.000 0.627 220 A CB -0.951 17.995 19.000 -0.089 0.000 0.815 220 A HN 0.291 nan 8.150 nan 0.000 0.443 221 F N 0.659 120.524 119.950 -0.142 0.000 2.102 221 F HA -0.146 4.383 4.527 0.003 0.000 0.298 221 F C 2.248 177.971 175.800 -0.128 0.000 1.105 221 F CA 2.184 60.091 58.000 -0.155 0.000 1.239 221 F CB -0.205 38.721 39.000 -0.122 0.000 0.991 221 F HN 0.409 nan 8.300 nan 0.000 0.474 222 E N 0.295 120.541 120.200 0.077 0.000 2.085 222 E HA -0.231 4.121 4.350 0.004 0.000 0.194 222 E C 2.254 178.762 176.600 -0.154 0.000 0.994 222 E CA 1.716 58.111 56.400 -0.009 0.000 0.801 222 E CB -0.288 29.432 29.700 0.034 0.000 0.743 222 E HN 0.519 nan 8.360 nan 0.000 0.453 223 L N 0.289 121.418 121.223 -0.157 0.000 2.027 223 L HA -0.160 4.182 4.340 0.004 0.000 0.206 223 L C 2.506 179.246 176.870 -0.217 0.000 1.074 223 L CA 0.841 55.559 54.840 -0.204 0.000 0.745 223 L CB -0.235 41.717 42.059 -0.179 0.000 0.898 223 L HN 0.226 nan 8.230 nan 0.000 0.433 224 L N -1.167 119.910 121.223 -0.244 0.000 2.376 224 L HA -0.078 4.264 4.340 0.004 0.000 0.219 224 L C 2.080 178.779 176.870 -0.286 0.000 1.133 224 L CA 0.463 55.159 54.840 -0.240 0.000 0.816 224 L CB -0.259 41.581 42.059 -0.364 0.000 0.933 224 L HN 0.164 nan 8.230 nan 0.000 0.449 225 S N -1.503 113.943 115.700 -0.424 0.000 2.593 225 S HA 0.027 4.499 4.470 0.004 0.000 0.217 225 S C 0.834 175.290 174.600 -0.241 0.000 0.966 225 S CA -0.000 57.956 58.200 -0.407 0.000 0.914 225 S CB -0.099 62.697 63.200 -0.673 0.000 0.776 225 S HN 0.292 nan 8.310 nan 0.000 0.523 226 T N 3.528 117.958 114.554 -0.208 0.000 2.901 226 T HA 0.437 4.789 4.350 0.004 0.000 0.301 226 T C 0.472 175.084 174.700 -0.146 0.000 1.012 226 T CA -0.357 61.645 62.100 -0.163 0.000 1.135 226 T CB 0.843 69.604 68.868 -0.179 0.000 0.936 226 T HN 0.328 nan 8.240 nan 0.000 0.539 227 A N 3.619 126.353 122.820 -0.143 0.000 2.567 227 A HA 0.161 4.484 4.320 0.004 0.000 0.240 227 A C 0.925 178.424 177.584 -0.141 0.000 1.053 227 A CA 0.108 52.006 52.037 -0.233 0.000 0.755 227 A CB -0.496 18.349 19.000 -0.258 0.000 0.978 227 A HN 1.087 nan 8.150 nan 0.000 0.507 228 H N -1.252 117.787 119.070 -0.052 0.000 3.237 228 H HA -0.148 4.410 4.556 0.003 0.000 0.231 228 H C -0.321 175.078 175.328 0.118 0.000 1.148 228 H CA 0.909 56.951 56.048 -0.010 0.000 1.155 228 H CB -2.206 27.561 29.762 0.008 0.000 1.210 228 H HN 0.463 nan 8.280 nan 0.000 0.317 229 V N 1.707 121.656 119.914 0.059 0.000 2.333 229 V HA 0.118 4.240 4.120 0.004 0.000 0.274 229 V C 0.952 177.107 176.094 0.100 0.000 1.028 229 V CA 0.031 62.338 62.300 0.012 0.000 0.851 229 V CB 1.256 32.960 31.823 -0.199 0.000 1.000 229 V HN 0.345 nan 8.190 nan 0.000 0.456 230 N N 3.550 122.363 118.700 0.188 0.000 2.235 230 N HA 0.499 5.241 4.740 0.004 0.000 0.209 230 N C 0.581 176.221 175.510 0.216 0.000 1.122 230 N CA 0.344 53.498 53.050 0.175 0.000 0.845 230 N CB 0.959 39.546 38.487 0.167 0.000 1.004 230 N HN 0.872 nan 8.380 nan 0.000 0.499 231 G N -0.232 108.713 108.800 0.241 0.000 2.356 231 G HA2 0.488 4.451 3.960 0.004 0.000 0.266 231 G HA3 0.488 4.451 3.960 0.004 0.000 0.266 231 G C -1.998 173.051 174.900 0.248 0.000 1.312 231 G CA -0.275 44.988 45.100 0.271 0.000 0.922 231 G HN 0.243 nan 8.290 nan 0.000 0.480 232 A N -1.335 121.626 122.820 0.236 0.000 2.587 232 A HA 0.832 5.154 4.320 0.004 0.000 0.293 232 A C -1.779 175.926 177.584 0.201 0.000 1.087 232 A CA -0.481 51.678 52.037 0.203 0.000 0.692 232 A CB 1.957 21.046 19.000 0.147 0.000 1.291 232 A HN 2.045 nan 8.150 nan 0.000 0.407 233 L N 1.996 123.304 121.223 0.142 0.000 2.294 233 L HA 0.698 5.040 4.340 0.004 0.000 0.283 233 L C -1.242 175.693 176.870 0.109 0.000 1.015 233 L CA -0.197 54.729 54.840 0.143 0.000 0.831 233 L CB 0.412 42.533 42.059 0.104 0.000 1.217 233 L HN 0.530 nan 8.230 nan 0.000 0.420 234 I N 4.894 125.567 120.570 0.172 0.000 2.378 234 I HA 0.498 4.670 4.170 0.004 0.000 0.291 234 I C 0.916 177.141 176.117 0.181 0.000 0.992 234 I CA -0.268 61.135 61.300 0.171 0.000 1.154 234 I CB 1.812 39.958 38.000 0.243 0.000 1.315 234 I HN 0.718 nan 8.210 nan 0.000 0.448 235 G N 3.489 112.366 108.800 0.129 0.000 2.548 235 G HA2 0.100 4.062 3.960 0.004 0.000 0.221 235 G HA3 0.100 4.062 3.960 0.004 0.000 0.221 235 G C 1.332 176.293 174.900 0.102 0.000 1.796 235 G CA 0.644 45.812 45.100 0.113 0.000 0.889 235 G HN 0.709 nan 8.290 nan 0.000 0.599 236 G N 0.913 109.749 108.800 0.060 0.000 2.442 236 G HA2 0.069 4.031 3.960 0.004 0.000 0.219 236 G HA3 0.069 4.031 3.960 0.004 0.000 0.219 236 G C 1.813 176.743 174.900 0.050 0.000 1.141 236 G CA 1.586 46.704 45.100 0.030 0.000 0.763 236 G HN 0.811 nan 8.290 nan 0.000 0.554 237 A N 0.749 123.624 122.820 0.092 0.000 2.239 237 A HA 0.270 4.592 4.320 0.004 0.000 0.209 237 A C 2.350 180.075 177.584 0.236 0.000 1.171 237 A CA 1.660 53.771 52.037 0.125 0.000 0.768 237 A CB -0.325 18.739 19.000 0.106 0.000 0.790 237 A HN 0.645 nan 8.150 nan 0.000 0.478 238 S N -1.157 114.697 115.700 0.257 0.000 2.535 238 S HA 0.183 4.655 4.470 0.004 0.000 0.214 238 S C 1.457 176.188 174.600 0.218 0.000 0.980 238 S CA 0.126 58.527 58.200 0.334 0.000 0.907 238 S CB -0.423 62.979 63.200 0.337 0.000 0.790 238 S HN 0.425 nan 8.310 nan 0.000 0.510 239 L N 0.228 121.445 121.223 -0.009 0.000 2.217 239 L HA 0.203 4.545 4.340 0.004 0.000 0.211 239 L C 0.490 177.237 176.870 -0.207 0.000 1.107 239 L CA 0.693 55.321 54.840 -0.354 0.000 0.783 239 L CB -0.120 41.722 42.059 -0.362 0.000 0.919 239 L HN 0.121 nan 8.230 nan 0.000 0.442 240 K N -0.541 119.844 120.400 -0.025 0.000 2.345 240 K HA 0.402 4.725 4.320 0.004 0.000 0.255 240 K C 0.608 177.278 176.600 0.117 0.000 0.934 240 K CA -0.002 56.296 56.287 0.020 0.000 0.801 240 K CB 1.938 34.439 32.500 0.002 0.000 1.137 240 K HN -0.192 nan 8.250 nan 0.000 0.424 241 A N 3.197 126.090 122.820 0.123 0.000 1.917 241 A HA -0.190 4.132 4.320 0.004 0.000 0.219 241 A C 1.925 179.609 177.584 0.166 0.000 1.182 241 A CA 1.661 53.800 52.037 0.170 0.000 0.633 241 A CB -0.598 18.480 19.000 0.129 0.000 0.819 241 A HN 0.827 nan 8.150 nan 0.000 0.448 242 I N -0.423 120.210 120.570 0.106 0.000 2.208 242 I HA -0.283 3.889 4.170 0.004 0.000 0.245 242 I C 1.676 177.844 176.117 0.086 0.000 1.097 242 I CA 2.214 63.563 61.300 0.081 0.000 1.363 242 I CB -0.157 37.873 38.000 0.050 0.000 1.051 242 I HN 0.312 nan 8.210 nan 0.000 0.413 243 D N 0.076 120.538 120.400 0.102 0.000 2.120 243 D HA -0.181 4.461 4.640 0.004 0.000 0.202 243 D C 1.925 178.303 176.300 0.129 0.000 0.972 243 D CA 1.220 55.277 54.000 0.096 0.000 0.837 243 D CB -0.487 40.369 40.800 0.093 0.000 0.989 243 D HN 0.361 nan 8.370 nan 0.000 0.469 244 F N 1.630 121.609 119.950 0.049 0.000 2.102 244 F HA -0.118 4.411 4.527 0.004 0.000 0.298 244 F C 2.209 178.031 175.800 0.037 0.000 1.105 244 F CA 1.176 59.210 58.000 0.057 0.000 1.239 244 F CB -0.239 38.819 39.000 0.098 0.000 0.991 244 F HN -0.143 nan 8.300 nan 0.000 0.474 245 L N -0.818 120.505 121.223 0.167 0.000 2.141 245 L HA -0.190 4.152 4.340 0.004 0.000 0.209 245 L C 2.238 179.094 176.870 -0.023 0.000 1.094 245 L CA 1.486 56.370 54.840 0.074 0.000 0.763 245 L CB -1.083 41.064 42.059 0.147 0.000 0.908 245 L HN 0.132 nan 8.230 nan 0.000 0.437 246 T N 0.242 114.788 114.554 -0.013 0.000 2.746 246 T HA -0.131 4.221 4.350 0.004 0.000 0.267 246 T C 1.922 176.561 174.700 -0.102 0.000 1.039 246 T CA 1.261 63.339 62.100 -0.037 0.000 1.142 246 T CB -0.155 68.706 68.868 -0.012 0.000 0.866 246 T HN 0.202 nan 8.240 nan 0.000 0.444 247 I N 0.732 121.208 120.570 -0.156 0.000 2.226 247 I HA -0.182 3.990 4.170 0.004 0.000 0.245 247 I C 2.578 178.488 176.117 -0.346 0.000 1.100 247 I CA 0.825 61.986 61.300 -0.232 0.000 1.374 247 I CB -0.444 37.404 38.000 -0.252 0.000 1.057 247 I HN 0.313 nan 8.210 nan 0.000 0.413 248 C N 0.582 119.627 119.300 -0.425 0.000 2.422 248 C HA -0.160 4.303 4.460 0.004 0.000 0.279 248 C C 2.311 177.076 174.990 -0.375 0.000 1.305 248 C CA 0.603 59.279 59.018 -0.569 0.000 1.757 248 C CB -1.089 26.328 27.740 -0.539 0.000 1.962 248 C HN 0.505 nan 8.230 nan 0.000 0.499 249 D N 0.639 120.933 120.400 -0.177 0.000 2.265 249 D HA -0.096 4.546 4.640 0.004 0.000 0.208 249 D C 2.034 178.287 176.300 -0.078 0.000 0.977 249 D CA 0.728 54.693 54.000 -0.057 0.000 0.871 249 D CB -0.271 40.513 40.800 -0.026 0.000 0.925 249 D HN 0.283 nan 8.370 nan 0.000 0.485 250 V N 0.406 120.197 119.914 -0.204 0.000 2.469 250 V HA -0.268 3.854 4.120 0.004 0.000 0.251 250 V C 1.661 177.600 176.094 -0.259 0.000 1.064 250 V CA 1.343 63.507 62.300 -0.226 0.000 1.066 250 V CB -0.634 30.948 31.823 -0.402 0.000 0.667 250 V HN 0.254 nan 8.190 nan 0.000 0.461 251 Y N 0.509 120.763 120.300 -0.078 0.000 2.561 251 Y HA -0.005 4.547 4.550 0.004 0.000 0.291 251 Y C 2.501 178.445 175.900 0.075 0.000 1.141 251 Y CA 0.999 59.096 58.100 -0.005 0.000 1.303 251 Y CB -0.735 37.729 38.460 0.007 0.000 1.015 251 Y HN 0.266 nan 8.280 nan 0.000 0.547 252 R N 0.940 121.547 120.500 0.178 0.000 2.236 252 R HA 0.279 4.622 4.340 0.004 0.000 0.208 252 R C 1.255 177.620 176.300 0.109 0.000 1.036 252 R CA 1.434 57.619 56.100 0.141 0.000 1.001 252 R CB -1.191 29.176 30.300 0.112 0.000 0.896 252 R HN 0.333 nan 8.270 nan 0.000 0.464 253 K N 0.000 120.470 120.400 0.116 0.000 2.780 253 K HA 0.000 4.322 4.320 0.004 0.000 0.191 253 K CA 0.000 56.370 56.287 0.139 0.000 0.838 253 K CB 0.000 32.553 32.500 0.089 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543