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 2f2f_1_E DATA FIRST_RESID 23 DATA SEQUENCE NLSDFKVATW NLQGSSAVNE SKWNINVRQL LSGEQGADIL MVQEAGSLPS DATA SEQUENCE SAVRTSRVIQ HGGTPIEEYT WNLGTRSRPN MVYIYYSRLD VGANRVNLAI DATA SEQUENCE VSRRQADEAF IVHSDSSVLQ SRPAVGIRIG TDVFFTVHAL ATGGSDAVSL DATA SEQUENCE IRNIFTTFTS SPSSPERRGY SWMVVGDFNR APVNLEAALR QEPAVSENTI DATA SEQUENCE IIAPTEPTHR SGNILDYAIL HDAHLPRREQ ARERIGASLM LNQLRSQITS DATA SEQUENCE DHFPVSFVHD R 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 23 N HA 0.000 nan 4.740 nan 0.000 0.220 23 N C 0.000 175.689 175.510 0.299 0.000 1.280 23 N CA 0.000 53.147 53.050 0.162 0.000 0.885 23 N CB 0.000 38.546 38.487 0.098 0.000 1.341 24 L N 0.720 122.034 121.223 0.151 0.000 2.012 24 L HA -0.183 4.157 4.340 0.001 0.000 0.210 24 L C 2.491 179.565 176.870 0.341 0.000 1.073 24 L CA 1.879 56.866 54.840 0.245 0.000 0.748 24 L CB -0.622 41.453 42.059 0.028 0.000 0.891 24 L HN 0.683 nan 8.230 nan 0.000 0.431 25 S N -1.413 114.376 115.700 0.148 0.000 2.584 25 S HA -0.139 4.331 4.470 0.001 0.000 0.240 25 S C 1.200 175.855 174.600 0.090 0.000 0.975 25 S CA 1.059 59.299 58.200 0.067 0.000 0.949 25 S CB -0.410 62.675 63.200 -0.191 0.000 0.761 25 S HN 0.382 nan 8.310 nan 0.000 0.536 26 D N 0.343 120.835 120.400 0.152 0.000 2.333 26 D HA 0.256 4.896 4.640 0.001 0.000 0.208 26 D C -0.216 175.999 176.300 -0.141 0.000 0.984 26 D CA 0.318 54.306 54.000 -0.019 0.000 0.873 26 D CB -0.027 40.689 40.800 -0.139 0.000 0.935 26 D HN 0.467 nan 8.370 nan 0.000 0.521 27 F N 0.769 120.785 119.950 0.110 0.000 2.458 27 F HA 0.360 4.887 4.527 0.001 0.000 0.330 27 F C 0.815 176.669 175.800 0.090 0.000 1.082 27 F CA -1.041 57.001 58.000 0.070 0.000 0.995 27 F CB 1.386 40.388 39.000 0.005 0.000 1.170 27 F HN -0.568 nan 8.300 nan 0.000 0.478 28 K N 2.713 123.255 120.400 0.237 0.000 2.292 28 K HA 0.524 4.844 4.320 0.001 0.000 0.270 28 K C -1.108 175.611 176.600 0.198 0.000 1.062 28 K CA -0.476 55.924 56.287 0.189 0.000 0.916 28 K CB 1.502 34.071 32.500 0.114 0.000 1.166 28 K HN 0.311 nan 8.250 nan 0.000 0.458 29 V N 1.812 121.883 119.914 0.262 0.000 2.630 29 V HA 0.726 4.846 4.120 0.001 0.000 0.305 29 V C -0.089 176.226 176.094 0.369 0.000 1.046 29 V CA -0.732 61.731 62.300 0.271 0.000 0.934 29 V CB 1.556 33.559 31.823 0.300 0.000 1.003 29 V HN 0.922 nan 8.190 nan 0.000 0.451 30 A N 2.284 125.288 122.820 0.306 0.000 2.566 30 A HA 0.901 5.222 4.320 0.001 0.000 0.292 30 A C -0.626 177.143 177.584 0.309 0.000 1.112 30 A CA -0.578 51.617 52.037 0.263 0.000 0.707 30 A CB 2.346 21.422 19.000 0.127 0.000 1.302 30 A HN 0.739 nan 8.150 nan 0.000 0.409 31 T N -0.238 114.498 114.554 0.303 0.000 2.933 31 T HA 0.583 4.934 4.350 0.001 0.000 0.305 31 T C -2.421 172.463 174.700 0.306 0.000 1.092 31 T CA -0.048 62.226 62.100 0.289 0.000 1.008 31 T CB 0.968 70.041 68.868 0.342 0.000 1.102 31 T HN 1.115 nan 8.240 nan 0.000 0.469 32 W N 5.590 126.883 121.300 -0.013 0.000 3.132 32 W HA 0.496 5.157 4.660 0.001 0.000 0.337 32 W C -1.330 175.098 176.519 -0.152 0.000 1.082 32 W CA -0.963 56.345 57.345 -0.062 0.000 1.242 32 W CB 1.221 30.640 29.460 -0.067 0.000 1.354 32 W HN 0.558 nan 8.180 nan 0.000 0.461 33 N N 5.696 123.995 118.700 -0.668 0.000 2.439 33 N HA 0.038 4.778 4.740 0.001 0.000 0.243 33 N C 0.745 175.464 175.510 -1.318 0.000 1.088 33 N CA 0.069 52.606 53.050 -0.855 0.000 0.940 33 N CB 0.912 38.822 38.487 -0.963 0.000 1.180 33 N HN 0.840 nan 8.380 nan 0.000 0.505 34 L N 3.198 123.640 121.223 -1.301 0.000 2.362 34 L HA -0.027 4.314 4.340 0.001 0.000 0.219 34 L C 0.551 176.963 176.870 -0.763 0.000 1.134 34 L CA 0.810 54.752 54.840 -1.498 0.000 0.807 34 L CB -0.169 41.318 42.059 -0.953 0.000 0.927 34 L HN 0.668 nan 8.230 nan 0.000 0.447 35 Q N 0.356 119.863 119.800 -0.488 0.000 2.435 35 Q HA -0.187 4.154 4.340 0.001 0.000 0.312 35 Q C 0.573 176.484 176.000 -0.149 0.000 1.333 35 Q CA 0.169 55.834 55.803 -0.231 0.000 0.883 35 Q CB -2.025 26.626 28.738 -0.145 0.000 1.170 35 Q HN 0.709 nan 8.270 nan 0.000 0.443 36 G N 0.358 109.075 108.800 -0.138 0.000 2.667 36 G HA2 0.425 4.385 3.960 0.001 0.000 0.250 36 G HA3 0.425 4.385 3.960 0.001 0.000 0.250 36 G C 0.118 175.014 174.900 -0.007 0.000 1.212 36 G CA 0.524 45.596 45.100 -0.046 0.000 0.874 36 G HN 0.607 nan 8.290 nan 0.000 0.561 37 S N -2.474 113.237 115.700 0.019 0.000 2.636 37 S HA 0.399 4.870 4.470 0.001 0.000 0.266 37 S C 0.969 175.586 174.600 0.028 0.000 1.147 37 S CA 0.514 58.727 58.200 0.020 0.000 0.815 37 S CB 0.854 64.061 63.200 0.013 0.000 1.119 37 S HN 1.463 nan 8.310 nan 0.000 0.470 38 S N 0.441 116.154 115.700 0.022 0.000 2.453 38 S HA 0.090 4.561 4.470 0.001 0.000 0.231 38 S C 1.796 176.409 174.600 0.021 0.000 1.005 38 S CA 1.174 59.387 58.200 0.020 0.000 0.949 38 S CB -0.870 62.339 63.200 0.015 0.000 0.774 38 S HN 1.372 nan 8.310 nan 0.000 0.510 39 A N 0.697 123.530 122.820 0.022 0.000 1.935 39 A HA 0.438 4.758 4.320 0.001 0.000 0.214 39 A C 0.700 178.302 177.584 0.030 0.000 1.178 39 A CA 0.885 52.936 52.037 0.023 0.000 0.640 39 A CB -0.027 18.985 19.000 0.020 0.000 0.825 39 A HN 0.657 nan 8.150 nan 0.000 0.447 40 V N 0.504 120.439 119.914 0.036 0.000 2.462 40 V HA 0.400 4.520 4.120 0.001 0.000 0.288 40 V C 0.037 176.168 176.094 0.062 0.000 1.020 40 V CA -0.656 61.673 62.300 0.049 0.000 0.857 40 V CB 0.964 32.815 31.823 0.047 0.000 1.013 40 V HN 0.517 nan 8.190 nan 0.000 0.431 41 N N 2.308 121.062 118.700 0.089 0.000 2.575 41 N HA -0.001 4.740 4.740 0.001 0.000 0.258 41 N C 1.490 177.156 175.510 0.259 0.000 1.019 41 N CA 0.675 53.812 53.050 0.144 0.000 0.909 41 N CB 1.001 39.562 38.487 0.123 0.000 1.728 41 N HN 0.702 nan 8.380 nan 0.000 0.604 42 E N 1.464 121.767 120.200 0.173 0.000 2.110 42 E HA -0.092 4.259 4.350 0.001 0.000 0.193 42 E C 1.793 178.523 176.600 0.218 0.000 0.988 42 E CA 2.084 58.583 56.400 0.165 0.000 0.804 42 E CB -0.135 29.592 29.700 0.044 0.000 0.745 42 E HN 0.378 nan 8.360 nan 0.000 0.458 43 S N 0.159 115.958 115.700 0.164 0.000 2.383 43 S HA -0.172 4.298 4.470 0.001 0.000 0.227 43 S C 1.813 176.526 174.600 0.188 0.000 1.026 43 S CA 1.048 59.339 58.200 0.153 0.000 0.981 43 S CB -0.328 62.937 63.200 0.108 0.000 0.818 43 S HN 0.229 nan 8.310 nan 0.000 0.472 44 K N 0.186 120.706 120.400 0.200 0.000 2.097 44 K HA -0.103 4.218 4.320 0.001 0.000 0.206 44 K C 1.809 178.539 176.600 0.217 0.000 1.049 44 K CA 1.503 57.919 56.287 0.215 0.000 0.933 44 K CB -0.341 32.261 32.500 0.170 0.000 0.717 44 K HN 0.503 nan 8.250 nan 0.000 0.442 45 W N 2.089 123.485 121.300 0.159 0.000 2.354 45 W HA -0.095 4.565 4.660 0.001 0.000 0.315 45 W C 1.973 178.641 176.519 0.248 0.000 1.206 45 W CA 0.825 58.264 57.345 0.156 0.000 1.290 45 W CB -0.377 29.056 29.460 -0.044 0.000 1.152 45 W HN 0.115 nan 8.180 nan 0.000 0.489 46 N N -0.204 118.761 118.700 0.442 0.000 2.457 46 N HA -0.033 4.707 4.740 0.001 0.000 0.180 46 N C 1.477 177.105 175.510 0.197 0.000 1.050 46 N CA 1.238 54.490 53.050 0.336 0.000 0.906 46 N CB -0.097 38.547 38.487 0.261 0.000 0.968 46 N HN 0.252 nan 8.380 nan 0.000 0.445 47 I N 0.761 121.425 120.570 0.156 0.000 2.522 47 I HA -0.087 4.084 4.170 0.001 0.000 0.240 47 I C 1.377 177.501 176.117 0.011 0.000 1.078 47 I CA 0.836 62.181 61.300 0.075 0.000 1.422 47 I CB -0.080 37.960 38.000 0.067 0.000 1.188 47 I HN -0.022 nan 8.210 nan 0.000 0.442 48 N N 0.131 118.807 118.700 -0.039 0.000 2.278 48 N HA -0.054 4.687 4.740 0.001 0.000 0.181 48 N C 1.785 177.179 175.510 -0.195 0.000 1.023 48 N CA 0.546 53.450 53.050 -0.243 0.000 0.862 48 N CB 0.123 38.215 38.487 -0.657 0.000 1.003 48 N HN -0.034 nan 8.380 nan 0.000 0.431 49 V N 1.777 121.667 119.914 -0.040 0.000 2.332 49 V HA -0.236 3.885 4.120 0.001 0.000 0.248 49 V C 2.170 178.351 176.094 0.145 0.000 1.055 49 V CA 1.659 64.003 62.300 0.072 0.000 1.038 49 V CB -0.507 31.411 31.823 0.159 0.000 0.651 49 V HN 0.273 nan 8.190 nan 0.000 0.450 50 R N -0.433 120.180 120.500 0.188 0.000 2.105 50 R HA -0.220 4.121 4.340 0.001 0.000 0.239 50 R C 2.394 178.692 176.300 -0.004 0.000 1.135 50 R CA 1.746 57.891 56.100 0.076 0.000 0.967 50 R CB -0.329 30.008 30.300 0.061 0.000 0.861 50 R HN 0.609 nan 8.270 nan 0.000 0.442 51 Q N 0.346 120.131 119.800 -0.025 0.000 2.119 51 Q HA -0.060 4.281 4.340 0.001 0.000 0.201 51 Q C 2.126 178.088 176.000 -0.063 0.000 0.972 51 Q CA 0.991 56.760 55.803 -0.057 0.000 0.847 51 Q CB 0.030 28.719 28.738 -0.082 0.000 0.903 51 Q HN 0.350 nan 8.270 nan 0.000 0.433 52 L N 0.047 121.226 121.223 -0.073 0.000 2.201 52 L HA -0.136 4.205 4.340 0.001 0.000 0.212 52 L C 1.746 178.611 176.870 -0.008 0.000 1.105 52 L CA 0.756 55.561 54.840 -0.058 0.000 0.775 52 L CB -0.118 41.899 42.059 -0.070 0.000 0.913 52 L HN 0.257 nan 8.230 nan 0.000 0.440 53 L N -1.263 119.964 121.223 0.008 0.000 2.567 53 L HA 0.092 4.432 4.340 0.001 0.000 0.225 53 L C 1.349 178.210 176.870 -0.015 0.000 1.119 53 L CA -0.231 54.619 54.840 0.017 0.000 0.871 53 L CB -0.029 42.052 42.059 0.036 0.000 1.036 53 L HN 0.214 nan 8.230 nan 0.000 0.459 54 S N -0.648 115.033 115.700 -0.030 0.000 2.730 54 S HA 0.784 5.254 4.470 0.001 0.000 0.284 54 S C 0.408 174.990 174.600 -0.031 0.000 1.153 54 S CA 0.057 58.233 58.200 -0.039 0.000 0.995 54 S CB 1.828 64.998 63.200 -0.050 0.000 1.058 54 S HN 0.339 nan 8.310 nan 0.000 0.552 55 G N 0.897 109.678 108.800 -0.031 0.000 2.828 55 G HA2 -0.187 3.774 3.960 0.001 0.000 0.463 55 G HA3 -0.187 3.774 3.960 0.001 0.000 0.463 55 G C 0.135 175.023 174.900 -0.020 0.000 1.394 55 G CA 0.189 45.273 45.100 -0.026 0.000 0.862 55 G HN 0.806 nan 8.290 nan 0.000 0.540 56 E N -0.143 120.046 120.200 -0.018 0.000 2.204 56 E HA -0.083 4.267 4.350 0.001 0.000 0.194 56 E C 2.278 178.873 176.600 -0.008 0.000 0.989 56 E CA 1.468 57.859 56.400 -0.013 0.000 0.824 56 E CB 0.015 29.707 29.700 -0.014 0.000 0.756 56 E HN 0.545 nan 8.360 nan 0.000 0.477 57 Q N -0.087 119.707 119.800 -0.010 0.000 2.222 57 Q HA 0.148 4.488 4.340 0.001 0.000 0.206 57 Q C 0.308 176.309 176.000 0.001 0.000 0.877 57 Q CA -0.370 55.431 55.803 -0.004 0.000 0.958 57 Q CB 1.250 29.982 28.738 -0.011 0.000 1.075 57 Q HN 0.069 nan 8.270 nan 0.000 0.483 58 G N 0.667 109.467 108.800 -0.001 0.000 2.491 58 G HA2 0.321 4.281 3.960 0.001 0.000 0.238 58 G HA3 0.321 4.281 3.960 0.001 0.000 0.238 58 G C -0.196 174.721 174.900 0.029 0.000 1.277 58 G CA -0.185 44.919 45.100 0.006 0.000 0.851 58 G HN 0.332 nan 8.290 nan 0.000 0.573 59 A N 1.410 124.256 122.820 0.043 0.000 2.462 59 A HA 0.323 4.643 4.320 0.001 0.000 0.243 59 A C 1.100 178.732 177.584 0.081 0.000 1.076 59 A CA -0.183 51.897 52.037 0.072 0.000 0.773 59 A CB 0.411 19.463 19.000 0.086 0.000 1.010 59 A HN 0.683 nan 8.150 nan 0.000 0.493 60 D N 0.551 121.011 120.400 0.101 0.000 2.213 60 D HA 0.128 4.768 4.640 0.001 0.000 0.205 60 D C 0.007 176.366 176.300 0.099 0.000 0.961 60 D CA 1.420 55.495 54.000 0.123 0.000 0.853 60 D CB 0.231 41.158 40.800 0.211 0.000 0.967 60 D HN 0.520 nan 8.370 nan 0.000 0.496 61 I N 1.035 121.628 120.570 0.040 0.000 2.571 61 I HA 0.205 4.375 4.170 0.001 0.000 0.289 61 I C -1.406 174.741 176.117 0.050 0.000 1.115 61 I CA -0.826 60.455 61.300 -0.032 0.000 1.045 61 I CB 2.964 40.746 38.000 -0.363 0.000 1.238 61 I HN -0.241 nan 8.210 nan 0.000 0.424 62 L N 7.855 129.142 121.223 0.107 0.000 2.376 62 L HA 0.609 4.949 4.340 0.001 0.000 0.275 62 L C -0.708 176.254 176.870 0.154 0.000 0.987 62 L CA -0.436 54.491 54.840 0.144 0.000 0.828 62 L CB 1.417 43.568 42.059 0.155 0.000 1.249 62 L HN 0.420 nan 8.230 nan 0.000 0.409 63 M N 5.525 125.218 119.600 0.155 0.000 2.216 63 M HA 0.515 4.996 4.480 0.001 0.000 0.356 63 M C -0.718 175.641 176.300 0.099 0.000 1.205 63 M CA -0.592 54.787 55.300 0.132 0.000 1.122 63 M CB 1.084 33.757 32.600 0.121 0.000 1.571 63 M HN 0.315 nan 8.290 nan 0.000 0.464 64 V N 3.259 123.212 119.914 0.066 0.000 2.487 64 V HA 0.418 4.538 4.120 0.001 0.000 0.298 64 V C -0.429 175.624 176.094 -0.068 0.000 1.028 64 V CA -0.739 61.543 62.300 -0.031 0.000 0.860 64 V CB 1.794 33.577 31.823 -0.067 0.000 0.991 64 V HN 0.826 nan 8.190 nan 0.000 0.427 65 Q N 1.534 121.211 119.800 -0.206 0.000 2.257 65 Q HA 0.581 4.921 4.340 0.001 0.000 0.262 65 Q C -0.076 175.776 176.000 -0.247 0.000 0.997 65 Q CA -0.659 55.005 55.803 -0.230 0.000 0.873 65 Q CB 1.216 29.678 28.738 -0.460 0.000 1.312 65 Q HN 0.740 nan 8.270 nan 0.000 0.450 66 E N 0.141 120.280 120.200 -0.101 0.000 2.297 66 E HA -0.312 4.039 4.350 0.001 0.000 0.228 66 E C -0.163 176.399 176.600 -0.065 0.000 1.213 66 E CA 0.362 56.725 56.400 -0.062 0.000 0.712 66 E CB -1.230 28.390 29.700 -0.134 0.000 1.202 66 E HN 0.685 nan 8.360 nan 0.000 0.376 67 A N 0.402 123.246 122.820 0.041 0.000 2.168 67 A HA 0.237 4.557 4.320 0.001 0.000 0.215 67 A C 1.726 179.486 177.584 0.293 0.000 1.152 67 A CA 1.509 53.650 52.037 0.173 0.000 0.716 67 A CB -0.337 18.889 19.000 0.377 0.000 0.794 67 A HN 0.913 nan 8.150 nan 0.000 0.465 68 G N -0.484 108.432 108.800 0.195 0.000 2.634 68 G HA2 -0.286 3.675 3.960 0.001 0.000 0.309 68 G HA3 -0.286 3.675 3.960 0.001 0.000 0.309 68 G C 0.442 175.460 174.900 0.197 0.000 1.265 68 G CA 0.362 45.562 45.100 0.167 0.000 0.998 68 G HN 0.929 nan 8.290 nan 0.000 0.551 69 S N 0.106 115.847 115.700 0.067 0.000 2.632 69 S HA 0.618 5.089 4.470 0.001 0.000 0.271 69 S C 0.776 175.071 174.600 -0.507 0.000 1.260 69 S CA -0.584 57.526 58.200 -0.150 0.000 1.010 69 S CB 1.076 64.180 63.200 -0.161 0.000 0.965 69 S HN 0.582 nan 8.310 nan 0.000 0.534 70 L N 2.184 122.841 121.223 -0.944 0.000 2.456 70 L HA 0.355 4.696 4.340 0.001 0.000 0.257 70 L C -2.163 173.884 176.870 -1.372 0.000 1.162 70 L CA -2.267 51.669 54.840 -1.506 0.000 0.808 70 L CB 0.028 41.142 42.059 -1.574 0.000 1.136 70 L HN 0.337 nan 8.230 nan 0.000 0.466 71 P HA -0.049 nan 4.420 nan 0.000 0.264 71 P C 0.461 177.333 177.300 -0.713 0.000 1.183 71 P CA 0.079 62.485 63.100 -1.156 0.000 0.763 71 P CB 0.592 31.372 31.700 -1.533 0.000 0.807 72 S N 1.452 116.908 115.700 -0.407 0.000 2.440 72 S HA -0.177 4.293 4.470 0.001 0.000 0.238 72 S C 1.592 176.086 174.600 -0.178 0.000 1.010 72 S CA 1.548 59.599 58.200 -0.249 0.000 0.972 72 S CB -1.104 62.011 63.200 -0.141 0.000 0.774 72 S HN 0.511 nan 8.310 nan 0.000 0.501 73 S N 1.017 116.626 115.700 -0.151 0.000 2.558 73 S HA 0.549 5.020 4.470 0.001 0.000 0.217 73 S C 0.796 175.384 174.600 -0.021 0.000 0.975 73 S CA -0.020 58.169 58.200 -0.019 0.000 0.912 73 S CB -0.516 62.762 63.200 0.129 0.000 0.776 73 S HN 0.810 nan 8.310 nan 0.000 0.526 74 A N 1.398 124.085 122.820 -0.222 0.000 2.445 74 A HA 0.568 4.888 4.320 0.001 0.000 0.242 74 A C -0.126 177.464 177.584 0.010 0.000 1.075 74 A CA -0.252 51.676 52.037 -0.181 0.000 0.777 74 A CB 0.297 18.962 19.000 -0.557 0.000 1.013 74 A HN 0.443 nan 8.150 nan 0.000 0.493 75 V N 2.931 122.917 119.914 0.120 0.000 2.531 75 V HA 0.393 4.513 4.120 0.001 0.000 0.301 75 V C 0.396 176.529 176.094 0.064 0.000 1.034 75 V CA -0.706 61.659 62.300 0.108 0.000 0.865 75 V CB 1.550 33.391 31.823 0.031 0.000 0.995 75 V HN 1.037 nan 8.190 nan 0.000 0.424 76 R N 2.735 123.143 120.500 -0.153 0.000 2.491 76 R HA 0.416 4.756 4.340 0.001 0.000 0.283 76 R C 0.504 176.633 176.300 -0.286 0.000 1.072 76 R CA 0.113 55.826 56.100 -0.644 0.000 1.048 76 R CB 0.923 30.788 30.300 -0.726 0.000 0.983 76 R HN 0.949 nan 8.270 nan 0.000 0.450 77 T N 0.401 114.810 114.554 -0.243 0.000 2.862 77 T HA 0.176 4.526 4.350 0.001 0.000 0.276 77 T C 0.863 175.506 174.700 -0.095 0.000 0.974 77 T CA -0.485 61.558 62.100 -0.095 0.000 0.966 77 T CB 1.500 70.367 68.868 -0.002 0.000 1.072 77 T HN 0.575 nan 8.240 nan 0.000 0.538 78 S N -1.003 114.672 115.700 -0.042 0.000 2.527 78 S HA 0.110 4.581 4.470 0.001 0.000 0.222 78 S C 1.004 175.590 174.600 -0.023 0.000 0.985 78 S CA -0.321 57.857 58.200 -0.035 0.000 0.921 78 S CB -0.405 62.785 63.200 -0.016 0.000 0.772 78 S HN 0.704 nan 8.310 nan 0.000 0.529 79 R N 2.582 123.077 120.500 -0.009 0.000 2.484 79 R HA 0.146 4.486 4.340 0.001 0.000 0.293 79 R C -0.986 175.306 176.300 -0.013 0.000 1.023 79 R CA 0.036 56.140 56.100 0.007 0.000 1.037 79 R CB 0.186 30.509 30.300 0.038 0.000 0.951 79 R HN 0.076 nan 8.270 nan 0.000 0.418 80 V N 7.530 127.435 119.914 -0.016 0.000 2.350 80 V HA 0.202 4.323 4.120 0.001 0.000 0.276 80 V C 1.105 177.130 176.094 -0.114 0.000 1.028 80 V CA -0.465 61.800 62.300 -0.058 0.000 0.860 80 V CB 1.005 32.805 31.823 -0.038 0.000 0.990 80 V HN 0.841 nan 8.190 nan 0.000 0.453 81 I N 0.551 121.011 120.570 -0.183 0.000 4.240 81 I HA 0.365 4.535 4.170 0.001 0.000 0.331 81 I C 0.495 176.315 176.117 -0.494 0.000 1.381 81 I CA 0.063 61.199 61.300 -0.273 0.000 1.136 81 I CB 0.627 38.580 38.000 -0.078 0.000 1.137 81 I HN 0.649 nan 8.210 nan 0.000 0.411 82 Q N 2.180 121.713 119.800 -0.445 0.000 2.456 82 Q HA 0.237 4.577 4.340 0.001 0.000 0.234 82 Q C 0.062 175.841 176.000 -0.369 0.000 1.061 82 Q CA -0.357 55.255 55.803 -0.318 0.000 0.896 82 Q CB 0.506 29.167 28.738 -0.128 0.000 1.233 82 Q HN 0.449 nan 8.270 nan 0.000 0.506 83 H N 1.516 120.593 119.070 0.012 0.000 2.582 83 H HA 0.171 4.727 4.556 0.001 0.000 0.269 83 H C 0.870 176.211 175.328 0.021 0.000 0.962 83 H CA 0.725 56.779 56.048 0.011 0.000 1.230 83 H CB 0.750 30.514 29.762 0.003 0.000 1.445 83 H HN 0.607 nan 8.280 nan 0.000 0.528 84 G N -0.501 108.361 108.800 0.103 0.000 2.695 84 G HA2 0.334 4.295 3.960 0.001 0.000 0.213 84 G HA3 0.334 4.295 3.960 0.001 0.000 0.213 84 G C 1.168 176.101 174.900 0.055 0.000 1.406 84 G CA 0.082 45.234 45.100 0.086 0.000 1.049 84 G HN 0.277 nan 8.290 nan 0.000 0.573 85 G N -1.391 107.444 108.800 0.059 0.000 2.545 85 G HA2 0.203 4.164 3.960 0.001 0.000 0.212 85 G HA3 0.203 4.164 3.960 0.001 0.000 0.212 85 G C 0.721 175.651 174.900 0.049 0.000 1.144 85 G CA 0.618 45.742 45.100 0.041 0.000 0.813 85 G HN 0.597 nan 8.290 nan 0.000 0.531 86 T N 3.901 118.508 114.554 0.088 0.000 2.870 86 T HA 0.372 4.722 4.350 0.001 0.000 0.300 86 T C -2.274 172.445 174.700 0.032 0.000 0.989 86 T CA -0.754 61.390 62.100 0.074 0.000 1.139 86 T CB 1.744 70.677 68.868 0.109 0.000 0.920 86 T HN 0.054 nan 8.240 nan 0.000 0.537 87 P HA 0.415 nan 4.420 nan 0.000 0.271 87 P C -0.767 176.528 177.300 -0.007 0.000 1.216 87 P CA -0.428 62.663 63.100 -0.014 0.000 0.776 87 P CB 0.605 32.281 31.700 -0.041 0.000 0.881 88 I N 1.310 121.890 120.570 0.016 0.000 2.651 88 I HA 0.284 4.454 4.170 0.001 0.000 0.287 88 I C -1.300 174.877 176.117 0.100 0.000 1.244 88 I CA -0.291 61.049 61.300 0.068 0.000 1.061 88 I CB 1.791 39.828 38.000 0.063 0.000 1.286 88 I HN 0.323 nan 8.210 nan 0.000 0.434 89 E N 5.052 125.370 120.200 0.197 0.000 2.369 89 E HA 0.479 4.829 4.350 0.001 0.000 0.270 89 E C -1.514 175.229 176.600 0.238 0.000 0.909 89 E CA -0.980 55.522 56.400 0.171 0.000 0.775 89 E CB 2.387 32.164 29.700 0.127 0.000 1.270 89 E HN 0.558 nan 8.360 nan 0.000 0.445 90 E N 1.686 121.928 120.200 0.070 0.000 2.191 90 E HA 0.350 4.701 4.350 0.001 0.000 0.278 90 E C -1.518 175.003 176.600 -0.131 0.000 0.972 90 E CA -0.377 56.002 56.400 -0.034 0.000 0.804 90 E CB 0.837 30.590 29.700 0.089 0.000 1.110 90 E HN 0.438 nan 8.360 nan 0.000 0.394 91 Y N 0.573 120.779 120.300 -0.156 0.000 2.609 91 Y HA 0.336 4.886 4.550 0.001 0.000 0.342 91 Y C -0.001 175.828 175.900 -0.118 0.000 1.058 91 Y CA -0.853 57.178 58.100 -0.115 0.000 1.055 91 Y CB 2.431 40.785 38.460 -0.176 0.000 1.292 91 Y HN 0.529 nan 8.280 nan 0.000 0.476 92 T N -2.038 112.548 114.554 0.053 0.000 2.885 92 T HA 0.530 4.880 4.350 0.001 0.000 0.285 92 T C -1.728 173.014 174.700 0.069 0.000 1.019 92 T CA -0.637 61.407 62.100 -0.093 0.000 1.010 92 T CB 1.918 70.674 68.868 -0.187 0.000 1.022 92 T HN 0.595 nan 8.240 nan 0.000 0.466 93 W N 3.321 124.512 121.300 -0.181 0.000 2.756 93 W HA 0.516 5.176 4.660 0.001 0.000 0.333 93 W C -1.363 175.088 176.519 -0.113 0.000 1.025 93 W CA -1.433 55.830 57.345 -0.137 0.000 1.246 93 W CB 1.248 30.626 29.460 -0.136 0.000 1.358 93 W HN 0.746 nan 8.180 nan 0.000 0.444 94 N N 5.417 124.065 118.700 -0.087 0.000 2.415 94 N HA 0.132 4.872 4.740 0.001 0.000 0.246 94 N C 0.627 175.846 175.510 -0.485 0.000 1.078 94 N CA 0.137 53.042 53.050 -0.241 0.000 0.942 94 N CB 0.755 39.179 38.487 -0.105 0.000 1.140 94 N HN 0.690 nan 8.380 nan 0.000 0.501 95 L N 1.556 122.435 121.223 -0.573 0.000 2.552 95 L HA 0.206 4.546 4.340 0.001 0.000 0.227 95 L C 1.424 178.110 176.870 -0.307 0.000 1.146 95 L CA 0.081 54.563 54.840 -0.597 0.000 0.858 95 L CB -0.261 41.472 42.059 -0.543 0.000 0.969 95 L HN 0.491 nan 8.230 nan 0.000 0.451 96 G N -0.751 107.918 108.800 -0.218 0.000 3.119 96 G HA2 0.446 4.407 3.960 0.001 0.000 0.206 96 G HA3 0.446 4.407 3.960 0.001 0.000 0.206 96 G C -0.389 174.453 174.900 -0.098 0.000 1.313 96 G CA 0.075 45.094 45.100 -0.134 0.000 1.010 96 G HN 0.057 nan 8.290 nan 0.000 0.578 97 T N -2.616 111.898 114.554 -0.067 0.000 2.881 97 T HA 0.286 4.636 4.350 0.001 0.000 0.278 97 T C 1.484 176.159 174.700 -0.041 0.000 0.982 97 T CA -0.135 61.937 62.100 -0.046 0.000 0.989 97 T CB 1.882 70.730 68.868 -0.034 0.000 1.058 97 T HN 0.654 nan 8.240 nan 0.000 0.529 98 R N 0.457 120.940 120.500 -0.029 0.000 2.083 98 R HA -0.144 4.196 4.340 0.001 0.000 0.237 98 R C 2.482 178.768 176.300 -0.024 0.000 1.137 98 R CA 2.239 58.325 56.100 -0.024 0.000 0.951 98 R CB -0.882 29.408 30.300 -0.015 0.000 0.851 98 R HN 0.771 nan 8.270 nan 0.000 0.434 99 S N -0.068 115.619 115.700 -0.021 0.000 2.387 99 S HA -0.025 4.445 4.470 0.001 0.000 0.226 99 S C 0.750 175.336 174.600 -0.023 0.000 1.026 99 S CA 0.398 58.587 58.200 -0.019 0.000 0.972 99 S CB 0.136 63.327 63.200 -0.016 0.000 0.814 99 S HN 0.297 nan 8.310 nan 0.000 0.477 100 R N 2.274 122.757 120.500 -0.030 0.000 2.587 100 R HA 0.416 4.756 4.340 0.001 0.000 0.283 100 R C -3.011 173.261 176.300 -0.047 0.000 1.472 100 R CA -1.976 54.103 56.100 -0.034 0.000 1.578 100 R CB 1.093 31.373 30.300 -0.032 0.000 1.130 100 R HN 0.438 nan 8.270 nan 0.000 0.602 101 P HA 0.073 nan 4.420 nan 0.000 0.272 101 P C -0.624 176.629 177.300 -0.078 0.000 1.223 101 P CA -0.321 62.739 63.100 -0.067 0.000 0.784 101 P CB 0.782 32.447 31.700 -0.057 0.000 0.923 102 N N 1.895 120.528 118.700 -0.112 0.000 2.640 102 N HA 0.228 4.968 4.740 0.001 0.000 0.262 102 N C -0.679 174.735 175.510 -0.160 0.000 1.174 102 N CA -0.364 52.613 53.050 -0.121 0.000 0.791 102 N CB 0.292 38.698 38.487 -0.136 0.000 1.279 102 N HN 0.152 nan 8.380 nan 0.000 0.535 103 M N 2.001 121.525 119.600 -0.127 0.000 2.409 103 M HA 0.582 5.062 4.480 0.001 0.000 0.329 103 M C -0.015 176.211 176.300 -0.124 0.000 1.180 103 M CA -1.066 54.142 55.300 -0.153 0.000 1.053 103 M CB 1.152 33.652 32.600 -0.168 0.000 1.586 103 M HN 0.248 nan 8.290 nan 0.000 0.461 104 V N -0.411 119.422 119.914 -0.135 0.000 3.114 104 V HA 0.643 4.763 4.120 0.001 0.000 0.308 104 V C -1.791 174.230 176.094 -0.121 0.000 1.168 104 V CA -0.985 61.302 62.300 -0.022 0.000 1.015 104 V CB 2.078 33.958 31.823 0.095 0.000 1.050 104 V HN 0.769 nan 8.190 nan 0.000 0.433 105 Y N 1.388 121.747 120.300 0.100 0.000 2.457 105 Y HA 0.816 5.366 4.550 0.001 0.000 0.333 105 Y C 0.161 176.027 175.900 -0.057 0.000 1.119 105 Y CA -0.764 57.331 58.100 -0.008 0.000 1.143 105 Y CB 2.000 40.456 38.460 -0.006 0.000 1.230 105 Y HN 0.582 nan 8.280 nan 0.000 0.469 106 I N 2.713 123.233 120.570 -0.083 0.000 2.499 106 I HA 0.243 4.413 4.170 0.001 0.000 0.288 106 I C -1.565 174.377 176.117 -0.292 0.000 1.048 106 I CA -0.884 60.372 61.300 -0.074 0.000 1.062 106 I CB 1.509 39.459 38.000 -0.084 0.000 1.238 106 I HN 0.458 nan 8.210 nan 0.000 0.426 107 Y N 5.892 126.343 120.300 0.251 0.000 2.491 107 Y HA 0.340 4.890 4.550 0.001 0.000 0.334 107 Y C -0.500 175.569 175.900 0.282 0.000 0.969 107 Y CA -0.561 57.682 58.100 0.239 0.000 1.241 107 Y CB 0.679 39.230 38.460 0.151 0.000 1.105 107 Y HN 0.383 nan 8.280 nan 0.000 0.503 108 Y N 2.270 122.684 120.300 0.189 0.000 2.330 108 Y HA 0.517 5.067 4.550 0.001 0.000 0.336 108 Y C -0.241 175.739 175.900 0.132 0.000 1.036 108 Y CA -1.209 56.962 58.100 0.118 0.000 1.125 108 Y CB 1.678 40.135 38.460 -0.004 0.000 1.194 108 Y HN 0.417 nan 8.280 nan 0.000 0.469 109 S N 7.129 122.727 115.700 -0.169 0.000 2.667 109 S HA 0.356 4.826 4.470 0.001 0.000 0.304 109 S C -0.563 173.737 174.600 -0.501 0.000 1.135 109 S CA -0.849 57.210 58.200 -0.235 0.000 1.125 109 S CB -0.002 63.164 63.200 -0.057 0.000 0.996 109 S HN 0.809 nan 8.310 nan 0.000 0.474 110 R N 5.470 125.595 120.500 -0.625 0.000 2.893 110 R HA 0.275 4.615 4.340 0.001 0.000 0.243 110 R C 0.635 176.802 176.300 -0.221 0.000 1.481 110 R CA -0.109 55.675 56.100 -0.526 0.000 1.250 110 R CB -0.290 29.751 30.300 -0.432 0.000 1.213 110 R HN 0.727 nan 8.270 nan 0.000 0.609 111 L N 0.738 121.863 121.223 -0.163 0.000 2.179 111 L HA 0.002 4.343 4.340 0.001 0.000 0.208 111 L C 0.945 177.777 176.870 -0.062 0.000 1.096 111 L CA 0.566 55.353 54.840 -0.088 0.000 0.779 111 L CB -0.079 41.938 42.059 -0.070 0.000 0.922 111 L HN 0.460 nan 8.230 nan 0.000 0.443 112 D N 0.776 121.142 120.400 -0.057 0.000 2.435 112 D HA 0.073 4.714 4.640 0.001 0.000 0.230 112 D C 1.110 177.395 176.300 -0.026 0.000 1.215 112 D CA 0.037 54.017 54.000 -0.032 0.000 0.947 112 D CB 1.305 42.095 40.800 -0.016 0.000 1.048 112 D HN 0.025 nan 8.370 nan 0.000 0.512 113 V N 2.039 121.939 119.914 -0.024 0.000 2.951 113 V HA 0.179 4.299 4.120 0.001 0.000 0.255 113 V C 1.924 178.013 176.094 -0.009 0.000 1.088 113 V CA 1.273 63.563 62.300 -0.016 0.000 1.109 113 V CB -0.206 31.608 31.823 -0.016 0.000 0.724 113 V HN 0.380 nan 8.190 nan 0.000 0.471 114 G N 0.241 109.034 108.800 -0.010 0.000 2.404 114 G HA2 0.151 4.111 3.960 0.001 0.000 0.213 114 G HA3 0.151 4.111 3.960 0.001 0.000 0.213 114 G C 1.448 176.346 174.900 -0.002 0.000 1.189 114 G CA 1.014 46.110 45.100 -0.007 0.000 0.796 114 G HN 0.908 nan 8.290 nan 0.000 0.532 115 A N -0.862 121.957 122.820 -0.001 0.000 2.456 115 A HA 0.391 4.712 4.320 0.001 0.000 0.237 115 A C 1.045 178.636 177.584 0.012 0.000 1.217 115 A CA 0.908 52.948 52.037 0.005 0.000 0.962 115 A CB -0.051 18.951 19.000 0.004 0.000 1.079 115 A HN 0.451 nan 8.150 nan 0.000 0.536 116 N N -0.273 118.433 118.700 0.011 0.000 2.725 116 N HA -0.236 4.504 4.740 0.001 0.000 0.249 116 N C 0.713 176.250 175.510 0.045 0.000 1.103 116 N CA 1.583 54.649 53.050 0.027 0.000 0.707 116 N CB -1.067 37.441 38.487 0.035 0.000 1.043 116 N HN 0.800 nan 8.380 nan 0.000 0.553 117 R N -2.964 117.556 120.500 0.034 0.000 2.383 117 R HA 0.304 4.645 4.340 0.001 0.000 0.205 117 R C 0.101 176.425 176.300 0.041 0.000 0.875 117 R CA 0.270 56.395 56.100 0.042 0.000 1.039 117 R CB 0.185 30.500 30.300 0.026 0.000 1.267 117 R HN 0.042 nan 8.270 nan 0.000 0.635 118 V N 3.650 123.579 119.914 0.026 0.000 2.162 118 V HA 0.226 4.347 4.120 0.001 0.000 0.255 118 V C -0.931 175.177 176.094 0.024 0.000 1.304 118 V CA -0.494 61.826 62.300 0.034 0.000 1.198 118 V CB -0.383 31.442 31.823 0.002 0.000 1.333 118 V HN 0.260 nan 8.190 nan 0.000 0.493 119 N N 2.905 121.635 118.700 0.050 0.000 2.362 119 N HA 0.682 5.423 4.740 0.001 0.000 0.299 119 N C -0.748 174.809 175.510 0.077 0.000 1.170 119 N CA -0.555 52.514 53.050 0.031 0.000 0.825 119 N CB 2.634 41.170 38.487 0.081 0.000 1.299 119 N HN 0.307 nan 8.380 nan 0.000 0.502 120 L N 0.694 121.949 121.223 0.052 0.000 2.334 120 L HA 0.872 5.212 4.340 0.001 0.000 0.273 120 L C -0.201 176.787 176.870 0.197 0.000 1.013 120 L CA -0.758 54.140 54.840 0.096 0.000 0.816 120 L CB 1.703 43.798 42.059 0.060 0.000 1.278 120 L HN 0.593 nan 8.230 nan 0.000 0.431 121 A N 3.313 126.266 122.820 0.221 0.000 2.604 121 A HA 0.799 5.120 4.320 0.001 0.000 0.295 121 A C -1.417 176.315 177.584 0.248 0.000 1.067 121 A CA -0.412 51.805 52.037 0.301 0.000 0.683 121 A CB 1.595 20.837 19.000 0.404 0.000 1.281 121 A HN 0.576 nan 8.150 nan 0.000 0.407 122 I N 1.703 122.444 120.570 0.284 0.000 2.478 122 I HA 0.390 4.561 4.170 0.001 0.000 0.287 122 I C -0.891 175.408 176.117 0.303 0.000 1.042 122 I CA -0.898 60.561 61.300 0.265 0.000 1.067 122 I CB 2.017 40.174 38.000 0.261 0.000 1.233 122 I HN 0.368 nan 8.210 nan 0.000 0.431 123 V N 4.688 124.763 119.914 0.269 0.000 2.439 123 V HA 0.473 4.593 4.120 0.001 0.000 0.282 123 V C 0.076 176.320 176.094 0.250 0.000 1.039 123 V CA -0.289 62.183 62.300 0.286 0.000 0.913 123 V CB 1.614 33.637 31.823 0.334 0.000 0.983 123 V HN 0.764 nan 8.190 nan 0.000 0.460 124 S N 3.242 119.116 115.700 0.289 0.000 2.547 124 S HA 0.454 4.925 4.470 0.001 0.000 0.281 124 S C 0.827 175.606 174.600 0.297 0.000 1.118 124 S CA -0.834 57.527 58.200 0.269 0.000 0.947 124 S CB 1.550 64.945 63.200 0.325 0.000 1.053 124 S HN 0.727 nan 8.310 nan 0.000 0.482 125 R N 2.392 123.027 120.500 0.224 0.000 2.115 125 R HA 0.115 4.456 4.340 0.001 0.000 0.226 125 R C 0.233 176.710 176.300 0.294 0.000 1.100 125 R CA 0.680 56.902 56.100 0.202 0.000 0.980 125 R CB -0.085 30.291 30.300 0.127 0.000 0.875 125 R HN 0.466 nan 8.270 nan 0.000 0.445 126 R N 1.392 122.060 120.500 0.281 0.000 2.474 126 R HA 0.171 4.512 4.340 0.001 0.000 0.295 126 R C -0.171 176.217 176.300 0.146 0.000 0.980 126 R CA -0.463 55.780 56.100 0.238 0.000 0.934 126 R CB 1.444 31.857 30.300 0.189 0.000 1.101 126 R HN 0.040 nan 8.270 nan 0.000 0.469 127 Q N 1.427 121.154 119.800 -0.121 0.000 2.361 127 Q HA 0.212 4.552 4.340 0.001 0.000 0.276 127 Q C -0.729 175.160 176.000 -0.185 0.000 1.022 127 Q CA -0.178 55.318 55.803 -0.512 0.000 0.898 127 Q CB 0.962 29.312 28.738 -0.646 0.000 1.246 127 Q HN 0.700 nan 8.270 nan 0.000 0.410 128 A N 3.630 126.332 122.820 -0.196 0.000 2.401 128 A HA 0.083 4.403 4.320 0.001 0.000 0.259 128 A C 0.088 177.546 177.584 -0.211 0.000 1.103 128 A CA -0.431 51.432 52.037 -0.289 0.000 0.789 128 A CB 0.434 19.003 19.000 -0.719 0.000 1.035 128 A HN 0.965 nan 8.150 nan 0.000 0.491 129 D N 0.196 120.500 120.400 -0.160 0.000 2.234 129 D HA 0.033 4.673 4.640 0.001 0.000 0.205 129 D C 0.492 176.705 176.300 -0.145 0.000 0.962 129 D CA 1.294 55.227 54.000 -0.111 0.000 0.855 129 D CB 0.502 41.261 40.800 -0.070 0.000 0.951 129 D HN 0.795 nan 8.370 nan 0.000 0.500 130 E N -0.959 119.099 120.200 -0.237 0.000 2.388 130 E HA 0.517 4.867 4.350 0.001 0.000 0.281 130 E C -1.939 174.350 176.600 -0.519 0.000 1.046 130 E CA -0.699 55.492 56.400 -0.349 0.000 0.825 130 E CB 1.807 31.286 29.700 -0.367 0.000 1.243 130 E HN -0.082 nan 8.360 nan 0.000 0.438 131 A N 2.388 124.872 122.820 -0.560 0.000 2.355 131 A HA 0.856 5.176 4.320 0.001 0.000 0.324 131 A C -1.562 175.695 177.584 -0.545 0.000 1.117 131 A CA -0.464 51.292 52.037 -0.469 0.000 0.785 131 A CB 0.576 19.416 19.000 -0.266 0.000 1.254 131 A HN 0.392 nan 8.150 nan 0.000 0.453 132 F N 0.612 120.567 119.950 0.009 0.000 2.599 132 F HA 0.643 5.171 4.527 0.001 0.000 0.311 132 F C -0.224 175.705 175.800 0.215 0.000 1.076 132 F CA -0.717 57.381 58.000 0.164 0.000 0.937 132 F CB 2.059 41.260 39.000 0.335 0.000 1.282 132 F HN 0.247 nan 8.300 nan 0.000 0.460 133 I N 3.151 123.972 120.570 0.418 0.000 2.468 133 I HA 0.399 4.569 4.170 0.001 0.000 0.285 133 I C -1.208 175.008 176.117 0.165 0.000 1.039 133 I CA -0.599 60.835 61.300 0.224 0.000 1.074 133 I CB 1.723 39.785 38.000 0.103 0.000 1.228 133 I HN 0.219 nan 8.210 nan 0.000 0.436 134 V N 6.299 126.229 119.914 0.026 0.000 2.444 134 V HA 0.373 4.494 4.120 0.001 0.000 0.294 134 V C -0.352 175.626 176.094 -0.194 0.000 1.022 134 V CA -0.648 61.602 62.300 -0.084 0.000 0.850 134 V CB 1.851 33.513 31.823 -0.268 0.000 0.992 134 V HN 0.626 nan 8.190 nan 0.000 0.426 135 H N 1.657 120.692 119.070 -0.058 0.000 2.482 135 H HA 0.621 5.177 4.556 0.001 0.000 0.344 135 H C 0.648 175.933 175.328 -0.073 0.000 1.151 135 H CA 0.195 56.210 56.048 -0.056 0.000 1.300 135 H CB 1.428 31.169 29.762 -0.036 0.000 1.494 135 H HN 0.793 nan 8.280 nan 0.000 0.542 136 S N 0.082 115.820 115.700 0.063 0.000 2.718 136 S HA 0.114 4.584 4.470 0.001 0.000 0.292 136 S C 0.358 174.975 174.600 0.028 0.000 1.125 136 S CA -0.617 57.591 58.200 0.013 0.000 1.013 136 S CB 0.719 63.912 63.200 -0.010 0.000 1.192 136 S HN 0.692 nan 8.310 nan 0.000 0.535 137 D N 0.456 120.860 120.400 0.007 0.000 2.378 137 D HA 0.074 4.715 4.640 0.001 0.000 0.227 137 D C 1.148 177.450 176.300 0.003 0.000 1.012 137 D CA 0.706 54.708 54.000 0.002 0.000 0.905 137 D CB -0.256 40.542 40.800 -0.004 0.000 0.895 137 D HN 0.469 nan 8.370 nan 0.000 0.532 138 S N -1.671 114.036 115.700 0.012 0.000 2.787 138 S HA 0.107 4.577 4.470 0.001 0.000 0.255 138 S C 1.324 175.940 174.600 0.027 0.000 1.051 138 S CA -0.556 57.649 58.200 0.008 0.000 1.124 138 S CB 0.169 63.367 63.200 -0.004 0.000 1.104 138 S HN 0.034 nan 8.310 nan 0.000 0.623 139 S N 2.169 117.914 115.700 0.075 0.000 2.537 139 S HA -0.041 4.430 4.470 0.001 0.000 0.240 139 S C 1.555 176.258 174.600 0.171 0.000 0.981 139 S CA 1.191 59.478 58.200 0.144 0.000 0.948 139 S CB -0.445 62.911 63.200 0.260 0.000 0.759 139 S HN 0.778 nan 8.310 nan 0.000 0.531 140 V N -2.906 117.049 119.914 0.070 0.000 3.528 140 V HA 0.386 4.507 4.120 0.001 0.000 0.294 140 V C 1.128 177.218 176.094 -0.007 0.000 1.404 140 V CA -0.015 62.288 62.300 0.004 0.000 1.065 140 V CB -0.414 31.353 31.823 -0.093 0.000 0.904 140 V HN 0.172 nan 8.190 nan 0.000 0.435 141 L N 0.924 122.147 121.223 -0.001 0.000 2.428 141 L HA 0.301 4.641 4.340 0.001 0.000 0.190 141 L C 2.208 179.072 176.870 -0.011 0.000 1.255 141 L CA 1.834 56.668 54.840 -0.010 0.000 0.848 141 L CB -0.286 41.766 42.059 -0.012 0.000 1.088 141 L HN 0.533 nan 8.230 nan 0.000 0.500 142 Q N -1.360 118.432 119.800 -0.014 0.000 2.126 142 Q HA 0.254 4.594 4.340 0.001 0.000 0.233 142 Q C 0.382 176.359 176.000 -0.039 0.000 0.788 142 Q CA 0.308 56.096 55.803 -0.025 0.000 0.968 142 Q CB -0.534 28.187 28.738 -0.028 0.000 1.163 142 Q HN 0.349 nan 8.270 nan 0.000 0.471 143 S N 0.475 116.155 115.700 -0.033 0.000 2.707 143 S HA 0.725 5.195 4.470 0.001 0.000 0.276 143 S C -0.075 174.492 174.600 -0.054 0.000 1.179 143 S CA -0.834 57.333 58.200 -0.055 0.000 0.992 143 S CB 1.434 64.606 63.200 -0.046 0.000 1.030 143 S HN 0.232 nan 8.310 nan 0.000 0.554 144 R N 1.143 121.590 120.500 -0.089 0.000 2.407 144 R HA 0.560 4.900 4.340 0.001 0.000 0.303 144 R C -2.426 173.813 176.300 -0.102 0.000 0.981 144 R CA -2.030 54.015 56.100 -0.092 0.000 0.905 144 R CB 1.052 31.280 30.300 -0.119 0.000 1.099 144 R HN 0.553 nan 8.270 nan 0.000 0.459 145 P HA 0.165 nan 4.420 nan 0.000 0.279 145 P C -1.076 176.133 177.300 -0.151 0.000 1.276 145 P CA -0.555 62.402 63.100 -0.238 0.000 0.801 145 P CB 0.809 32.180 31.700 -0.549 0.000 1.127 146 A N 0.660 123.388 122.820 -0.153 0.000 2.328 146 A HA 0.491 4.812 4.320 0.001 0.000 0.284 146 A C -0.272 177.406 177.584 0.157 0.000 1.160 146 A CA -0.443 51.568 52.037 -0.043 0.000 0.818 146 A CB 0.008 18.845 19.000 -0.271 0.000 1.087 146 A HN 0.319 nan 8.150 nan 0.000 0.504 147 V N 2.090 122.166 119.914 0.270 0.000 2.459 147 V HA 0.788 4.909 4.120 0.001 0.000 0.295 147 V C 0.692 176.977 176.094 0.318 0.000 1.029 147 V CA 0.295 62.757 62.300 0.271 0.000 0.874 147 V CB 1.580 33.492 31.823 0.149 0.000 0.985 147 V HN 1.280 nan 8.190 nan 0.000 0.438 148 G N 3.818 112.690 108.800 0.120 0.000 2.695 148 G HA2 0.860 4.821 3.960 0.001 0.000 0.290 148 G HA3 0.860 4.821 3.960 0.001 0.000 0.290 148 G C -1.420 173.330 174.900 -0.250 0.000 1.410 148 G CA -0.654 44.185 45.100 -0.433 0.000 0.844 148 G HN 0.897 nan 8.290 nan 0.000 0.478 149 I N -2.474 117.927 120.570 -0.282 0.000 3.074 149 I HA 0.852 5.023 4.170 0.001 0.000 0.310 149 I C -0.740 175.295 176.117 -0.136 0.000 1.153 149 I CA -1.428 59.725 61.300 -0.246 0.000 0.993 149 I CB 2.703 40.481 38.000 -0.369 0.000 1.237 149 I HN 0.549 nan 8.210 nan 0.000 0.443 150 R N 3.954 124.376 120.500 -0.129 0.000 2.480 150 R HA 0.654 4.995 4.340 0.001 0.000 0.306 150 R C -1.737 174.499 176.300 -0.108 0.000 0.958 150 R CA -0.655 55.385 56.100 -0.100 0.000 0.861 150 R CB 1.546 31.846 30.300 -0.001 0.000 1.171 150 R HN 0.681 nan 8.270 nan 0.000 0.445 151 I N 5.441 125.977 120.570 -0.057 0.000 2.390 151 I HA 0.305 4.475 4.170 0.001 0.000 0.283 151 I C 1.165 177.291 176.117 0.014 0.000 1.016 151 I CA 0.110 61.425 61.300 0.026 0.000 1.151 151 I CB 0.306 38.399 38.000 0.155 0.000 1.293 151 I HN 1.050 nan 8.210 nan 0.000 0.458 152 G N 5.916 114.706 108.800 -0.017 0.000 2.602 152 G HA2 -0.358 3.602 3.960 0.001 0.000 0.310 152 G HA3 -0.358 3.602 3.960 0.001 0.000 0.310 152 G C 0.655 175.454 174.900 -0.168 0.000 1.183 152 G CA 0.803 45.892 45.100 -0.019 0.000 0.979 152 G HN 0.697 nan 8.290 nan 0.000 0.545 153 T N -1.520 112.971 114.554 -0.105 0.000 3.176 153 T HA 0.485 4.835 4.350 0.001 0.000 0.263 153 T C -0.182 174.371 174.700 -0.245 0.000 1.021 153 T CA 0.776 62.764 62.100 -0.187 0.000 0.905 153 T CB 0.298 69.248 68.868 0.135 0.000 1.057 153 T HN 0.489 nan 8.240 nan 0.000 0.558 154 D N 1.388 121.610 120.400 -0.295 0.000 2.375 154 D HA 0.498 5.138 4.640 0.001 0.000 0.247 154 D C -0.868 175.017 176.300 -0.691 0.000 1.061 154 D CA -0.387 53.335 54.000 -0.463 0.000 0.834 154 D CB 2.745 43.313 40.800 -0.387 0.000 1.247 154 D HN 0.081 nan 8.370 nan 0.000 0.489 155 V N 2.405 121.831 119.914 -0.812 0.000 2.495 155 V HA 0.457 4.578 4.120 0.001 0.000 0.298 155 V C -0.686 174.863 176.094 -0.908 0.000 1.031 155 V CA -0.764 61.092 62.300 -0.741 0.000 0.871 155 V CB 1.083 32.484 31.823 -0.702 0.000 0.988 155 V HN 0.338 nan 8.190 nan 0.000 0.432 156 F N 4.400 124.116 119.950 -0.390 0.000 2.449 156 F HA 0.705 5.232 4.527 0.001 0.000 0.342 156 F C -0.401 175.182 175.800 -0.361 0.000 1.127 156 F CA -0.545 57.295 58.000 -0.267 0.000 0.975 156 F CB 1.413 40.275 39.000 -0.231 0.000 1.146 156 F HN 0.270 nan 8.300 nan 0.000 0.444 157 F N 0.735 120.756 119.950 0.118 0.000 2.522 157 F HA 0.595 5.122 4.527 0.001 0.000 0.324 157 F C 0.322 176.161 175.800 0.066 0.000 1.077 157 F CA -0.856 57.188 58.000 0.072 0.000 0.944 157 F CB 2.336 41.343 39.000 0.011 0.000 1.175 157 F HN 0.271 nan 8.300 nan 0.000 0.468 158 T N 3.133 117.834 114.554 0.244 0.000 2.829 158 T HA 0.734 5.085 4.350 0.001 0.000 0.280 158 T C -1.313 173.414 174.700 0.046 0.000 0.999 158 T CA -0.491 61.676 62.100 0.112 0.000 0.983 158 T CB 0.775 69.700 68.868 0.096 0.000 0.968 158 T HN 0.626 nan 8.240 nan 0.000 0.446 159 V N 2.539 122.396 119.914 -0.094 0.000 3.078 159 V HA 0.660 4.781 4.120 0.001 0.000 0.311 159 V C -1.102 174.874 176.094 -0.195 0.000 1.138 159 V CA -0.956 61.245 62.300 -0.164 0.000 1.007 159 V CB 2.014 33.663 31.823 -0.290 0.000 1.045 159 V HN 1.095 nan 8.190 nan 0.000 0.432 160 H N 1.847 120.761 119.070 -0.259 0.000 2.917 160 H HA 0.750 5.307 4.556 0.001 0.000 0.279 160 H C 0.035 175.240 175.328 -0.205 0.000 1.211 160 H CA -0.120 55.779 56.048 -0.248 0.000 1.534 160 H CB 1.170 30.822 29.762 -0.183 0.000 1.581 160 H HN 1.295 nan 8.280 nan 0.000 0.510 161 A N 4.163 126.941 122.820 -0.069 0.000 2.386 161 A HA 0.239 4.559 4.320 0.001 0.000 0.246 161 A C 0.223 177.759 177.584 -0.080 0.000 1.089 161 A CA -0.515 51.475 52.037 -0.079 0.000 0.790 161 A CB 0.371 19.349 19.000 -0.037 0.000 1.042 161 A HN 0.761 nan 8.150 nan 0.000 0.497 162 L N 0.679 121.854 121.223 -0.080 0.000 2.559 162 L HA -0.004 4.336 4.340 0.001 0.000 0.282 162 L C 1.827 178.674 176.870 -0.038 0.000 1.232 162 L CA 0.320 55.110 54.840 -0.084 0.000 0.885 162 L CB 0.161 42.190 42.059 -0.050 0.000 1.131 162 L HN 0.903 nan 8.230 nan 0.000 0.498 163 A N 1.925 124.717 122.820 -0.047 0.000 2.019 163 A HA -0.099 4.221 4.320 0.001 0.000 0.219 163 A C 1.254 178.842 177.584 0.008 0.000 1.164 163 A CA 1.497 53.533 52.037 -0.003 0.000 0.644 163 A CB -0.774 18.222 19.000 -0.006 0.000 0.805 163 A HN 0.791 nan 8.150 nan 0.000 0.449 164 T N -2.677 111.878 114.554 0.001 0.000 3.364 164 T HA 0.476 4.827 4.350 0.001 0.000 0.323 164 T C 0.987 175.700 174.700 0.022 0.000 1.323 164 T CA 0.248 62.354 62.100 0.010 0.000 1.073 164 T CB -0.038 68.833 68.868 0.004 0.000 1.150 164 T HN 1.526 nan 8.240 nan 0.000 0.727 165 G N 1.832 110.654 108.800 0.036 0.000 2.155 165 G HA2 -0.057 3.903 3.960 0.001 0.000 0.257 165 G HA3 -0.057 3.903 3.960 0.001 0.000 0.257 165 G C 1.003 175.944 174.900 0.068 0.000 0.983 165 G CA 0.002 45.134 45.100 0.053 0.000 0.676 165 G HN 2.015 nan 8.290 nan 0.000 0.528 166 G N -0.398 108.436 108.800 0.058 0.000 2.390 166 G HA2 -0.005 3.955 3.960 0.001 0.000 0.299 166 G HA3 -0.005 3.955 3.960 0.001 0.000 0.299 166 G C 1.494 176.434 174.900 0.067 0.000 1.002 166 G CA 1.664 46.804 45.100 0.067 0.000 0.979 166 G HN 2.315 nan 8.290 nan 0.000 0.513 167 S N -0.313 115.412 115.700 0.041 0.000 2.465 167 S HA -0.135 4.336 4.470 0.001 0.000 0.241 167 S C 1.735 176.354 174.600 0.031 0.000 1.000 167 S CA 1.519 59.740 58.200 0.036 0.000 0.964 167 S CB -0.062 63.150 63.200 0.021 0.000 0.763 167 S HN 0.714 nan 8.310 nan 0.000 0.512 168 D N 1.156 121.570 120.400 0.023 0.000 2.340 168 D HA 0.261 4.902 4.640 0.001 0.000 0.220 168 D C 1.753 178.073 176.300 0.032 0.000 1.039 168 D CA 0.674 54.682 54.000 0.014 0.000 0.866 168 D CB -0.303 40.491 40.800 -0.011 0.000 0.913 168 D HN 0.499 nan 8.370 nan 0.000 0.523 169 A N 1.168 124.034 122.820 0.077 0.000 1.883 169 A HA -0.139 4.182 4.320 0.001 0.000 0.217 169 A C 2.437 180.088 177.584 0.111 0.000 1.186 169 A CA 1.608 53.736 52.037 0.151 0.000 0.624 169 A CB -0.905 18.266 19.000 0.285 0.000 0.822 169 A HN 0.177 nan 8.150 nan 0.000 0.444 170 V N -0.150 119.807 119.914 0.071 0.000 2.343 170 V HA -0.214 3.906 4.120 0.001 0.000 0.247 170 V C 2.886 178.992 176.094 0.020 0.000 1.051 170 V CA 2.359 64.683 62.300 0.040 0.000 1.036 170 V CB -0.705 31.132 31.823 0.024 0.000 0.654 170 V HN 0.739 nan 8.190 nan 0.000 0.451 171 S N -0.490 115.218 115.700 0.013 0.000 2.383 171 S HA -0.149 4.321 4.470 0.001 0.000 0.227 171 S C 1.971 176.558 174.600 -0.022 0.000 1.026 171 S CA 1.260 59.458 58.200 -0.003 0.000 0.981 171 S CB -0.252 62.946 63.200 -0.003 0.000 0.818 171 S HN 0.320 nan 8.310 nan 0.000 0.472 172 L N 1.780 122.989 121.223 -0.022 0.000 2.017 172 L HA 0.018 4.358 4.340 0.001 0.000 0.208 172 L C 2.224 179.032 176.870 -0.103 0.000 1.073 172 L CA 1.510 56.308 54.840 -0.069 0.000 0.745 172 L CB -0.996 41.033 42.059 -0.050 0.000 0.894 172 L HN 0.339 nan 8.230 nan 0.000 0.432 173 I N -0.749 119.809 120.570 -0.021 0.000 2.179 173 I HA -0.256 3.915 4.170 0.001 0.000 0.242 173 I C 2.653 178.751 176.117 -0.030 0.000 1.088 173 I CA 1.157 62.453 61.300 -0.006 0.000 1.357 173 I CB -1.308 36.753 38.000 0.102 0.000 1.051 173 I HN 0.371 nan 8.210 nan 0.000 0.409 174 R N 1.050 121.551 120.500 0.000 0.000 2.083 174 R HA -0.208 4.132 4.340 0.001 0.000 0.237 174 R C 1.960 178.284 176.300 0.041 0.000 1.137 174 R CA 1.900 58.023 56.100 0.039 0.000 0.951 174 R CB -0.134 30.175 30.300 0.016 0.000 0.851 174 R HN 0.357 nan 8.270 nan 0.000 0.434 175 N N 0.454 119.123 118.700 -0.051 0.000 2.244 175 N HA -0.099 4.641 4.740 0.001 0.000 0.183 175 N C 1.753 177.141 175.510 -0.203 0.000 1.016 175 N CA 1.053 54.042 53.050 -0.101 0.000 0.866 175 N CB -0.121 38.305 38.487 -0.102 0.000 0.980 175 N HN 0.291 nan 8.380 nan 0.000 0.430 176 I N -0.338 120.039 120.570 -0.322 0.000 2.353 176 I HA -0.200 3.970 4.170 0.001 0.000 0.248 176 I C 1.919 177.736 176.117 -0.500 0.000 1.119 176 I CA 0.592 61.571 61.300 -0.536 0.000 1.417 176 I CB -0.142 37.295 38.000 -0.938 0.000 1.078 176 I HN -0.006 nan 8.210 nan 0.000 0.421 177 F N 1.700 121.350 119.950 -0.500 0.000 2.102 177 F HA -0.298 4.229 4.527 0.001 0.000 0.298 177 F C 2.782 178.528 175.800 -0.091 0.000 1.105 177 F CA 2.165 60.069 58.000 -0.159 0.000 1.239 177 F CB -0.656 38.377 39.000 0.055 0.000 0.991 177 F HN 0.155 nan 8.300 nan 0.000 0.474 178 T N -3.266 111.204 114.554 -0.139 0.000 2.904 178 T HA -0.121 4.229 4.350 0.001 0.000 0.267 178 T C 1.853 176.371 174.700 -0.303 0.000 1.059 178 T CA 1.625 63.583 62.100 -0.236 0.000 1.137 178 T CB -1.075 67.749 68.868 -0.073 0.000 0.879 178 T HN 0.286 nan 8.240 nan 0.000 0.467 179 T N 0.902 115.251 114.554 -0.341 0.000 2.821 179 T HA 0.105 4.456 4.350 0.001 0.000 0.267 179 T C 1.116 175.381 174.700 -0.725 0.000 1.046 179 T CA 1.196 62.974 62.100 -0.537 0.000 1.139 179 T CB -0.344 68.109 68.868 -0.692 0.000 0.871 179 T HN 0.484 nan 8.240 nan 0.000 0.454 180 F N 0.265 120.029 119.950 -0.310 0.000 2.553 180 F HA 0.227 4.754 4.527 0.001 0.000 0.282 180 F C 2.554 178.241 175.800 -0.189 0.000 1.089 180 F CA 0.324 58.195 58.000 -0.215 0.000 1.411 180 F CB -0.206 38.699 39.000 -0.159 0.000 1.125 180 F HN -0.003 nan 8.300 nan 0.000 0.610 181 T N -1.109 113.357 114.554 -0.146 0.000 2.988 181 T HA -0.037 4.314 4.350 0.001 0.000 0.240 181 T C 2.105 176.530 174.700 -0.458 0.000 1.014 181 T CA 1.298 63.208 62.100 -0.317 0.000 1.155 181 T CB -0.365 68.192 68.868 -0.518 0.000 0.872 181 T HN 0.199 nan 8.240 nan 0.000 0.440 182 S N 1.368 116.642 115.700 -0.710 0.000 2.404 182 S HA 0.105 4.575 4.470 0.001 0.000 0.223 182 S C 1.428 175.891 174.600 -0.228 0.000 1.040 182 S CA 0.085 58.033 58.200 -0.421 0.000 0.957 182 S CB -0.019 62.959 63.200 -0.371 0.000 0.826 182 S HN 0.197 nan 8.310 nan 0.000 0.491 183 S N 3.059 118.618 115.700 -0.235 0.000 2.499 183 S HA 0.381 4.851 4.470 0.001 0.000 0.238 183 S C -2.679 171.811 174.600 -0.184 0.000 1.205 183 S CA -1.074 57.026 58.200 -0.167 0.000 1.203 183 S CB 0.583 63.704 63.200 -0.132 0.000 0.954 183 S HN 0.498 nan 8.310 nan 0.000 0.484 184 P HA 0.122 nan 4.420 nan 0.000 0.269 184 P C 0.590 177.800 177.300 -0.150 0.000 1.215 184 P CA 0.006 62.986 63.100 -0.200 0.000 0.780 184 P CB 0.788 32.386 31.700 -0.170 0.000 0.898 185 S N -0.345 115.267 115.700 -0.147 0.000 2.558 185 S HA 0.099 4.569 4.470 0.001 0.000 0.217 185 S C 0.736 175.292 174.600 -0.073 0.000 0.975 185 S CA -0.007 58.133 58.200 -0.099 0.000 0.912 185 S CB -0.526 62.620 63.200 -0.091 0.000 0.776 185 S HN 0.692 nan 8.310 nan 0.000 0.526 186 S N -0.174 115.476 115.700 -0.084 0.000 2.541 186 S HA 0.588 5.058 4.470 0.001 0.000 0.271 186 S C -2.887 171.658 174.600 -0.093 0.000 1.133 186 S CA -1.257 56.902 58.200 -0.067 0.000 0.876 186 S CB 1.712 64.887 63.200 -0.042 0.000 1.105 186 S HN -0.097 nan 8.310 nan 0.000 0.470 187 P HA -0.143 nan 4.420 nan 0.000 0.216 187 P C 1.450 178.680 177.300 -0.116 0.000 1.150 187 P CA 1.409 64.465 63.100 -0.075 0.000 0.837 187 P CB -0.003 31.671 31.700 -0.042 0.000 0.786 188 E N 0.650 120.766 120.200 -0.141 0.000 2.153 188 E HA -0.195 4.155 4.350 0.001 0.000 0.194 188 E C 1.842 178.076 176.600 -0.609 0.000 0.988 188 E CA 1.108 57.365 56.400 -0.239 0.000 0.811 188 E CB -1.070 28.555 29.700 -0.125 0.000 0.746 188 E HN 0.316 nan 8.360 nan 0.000 0.466 189 R N 0.645 120.777 120.500 -0.613 0.000 2.127 189 R HA -0.056 4.284 4.340 0.001 0.000 0.238 189 R C 2.554 178.709 176.300 -0.242 0.000 1.134 189 R CA 1.385 57.103 56.100 -0.638 0.000 0.975 189 R CB -0.463 29.730 30.300 -0.179 0.000 0.865 189 R HN 0.172 nan 8.270 nan 0.000 0.447 190 R N 0.469 120.879 120.500 -0.150 0.000 2.189 190 R HA -0.082 4.259 4.340 0.001 0.000 0.223 190 R C 1.879 178.201 176.300 0.037 0.000 1.092 190 R CA 1.335 57.419 56.100 -0.026 0.000 0.989 190 R CB -0.144 30.134 30.300 -0.036 0.000 0.876 190 R HN 0.273 nan 8.270 nan 0.000 0.457 191 G N -0.919 107.869 108.800 -0.020 0.000 2.985 191 G HA2 -0.049 3.911 3.960 0.001 0.000 0.209 191 G HA3 -0.049 3.911 3.960 0.001 0.000 0.209 191 G C -0.346 174.661 174.900 0.178 0.000 1.165 191 G CA -0.287 44.863 45.100 0.083 0.000 0.776 191 G HN 0.091 nan 8.290 nan 0.000 0.541 192 Y N 1.130 121.472 120.300 0.071 0.000 2.309 192 Y HA 0.512 5.062 4.550 0.001 0.000 0.327 192 Y C 0.681 176.567 175.900 -0.024 0.000 1.172 192 Y CA -1.553 56.554 58.100 0.011 0.000 1.280 192 Y CB 1.238 39.717 38.460 0.032 0.000 1.234 192 Y HN -0.156 nan 8.280 nan 0.000 0.512 193 S N 4.710 120.401 115.700 -0.015 0.000 2.578 193 S HA 0.551 5.021 4.470 0.001 0.000 0.283 193 S C -0.881 173.616 174.600 -0.173 0.000 1.195 193 S CA -0.744 57.337 58.200 -0.197 0.000 1.050 193 S CB 0.712 63.719 63.200 -0.322 0.000 1.012 193 S HN 0.630 nan 8.310 nan 0.000 0.511 194 W N 1.745 122.927 121.300 -0.197 0.000 3.033 194 W HA 0.722 5.382 4.660 0.001 0.000 0.336 194 W C -1.632 174.777 176.519 -0.183 0.000 1.173 194 W CA -1.106 56.067 57.345 -0.286 0.000 1.185 194 W CB 1.263 30.585 29.460 -0.229 0.000 1.425 194 W HN 0.460 nan 8.180 nan 0.000 0.536 195 M N 2.972 122.649 119.600 0.130 0.000 2.204 195 M HA 0.381 4.861 4.480 0.001 0.000 0.293 195 M C -1.671 174.821 176.300 0.320 0.000 0.994 195 M CA -0.627 54.766 55.300 0.155 0.000 0.925 195 M CB 2.184 34.799 32.600 0.025 0.000 1.577 195 M HN 0.257 nan 8.290 nan 0.000 0.439 196 V N 5.665 125.799 119.914 0.367 0.000 2.328 196 V HA 0.506 4.626 4.120 0.001 0.000 0.278 196 V C -0.537 175.723 176.094 0.275 0.000 1.021 196 V CA -0.653 61.860 62.300 0.355 0.000 0.838 196 V CB 1.177 33.234 31.823 0.390 0.000 0.999 196 V HN 0.620 nan 8.190 nan 0.000 0.447 197 V N 4.040 124.052 119.914 0.164 0.000 2.604 197 V HA 1.052 5.172 4.120 0.001 0.000 0.305 197 V C 0.573 176.658 176.094 -0.015 0.000 1.043 197 V CA 0.386 62.735 62.300 0.082 0.000 0.888 197 V CB 1.203 33.056 31.823 0.048 0.000 0.995 197 V HN 1.146 nan 8.190 nan 0.000 0.429 198 G N 3.014 111.774 108.800 -0.066 0.000 2.368 198 G HA2 0.163 4.123 3.960 0.001 0.000 0.269 198 G HA3 0.163 4.123 3.960 0.001 0.000 0.269 198 G C -1.760 172.934 174.900 -0.344 0.000 1.291 198 G CA -0.568 44.398 45.100 -0.224 0.000 0.903 198 G HN 0.556 nan 8.290 nan 0.000 0.483 199 D N 0.347 120.489 120.400 -0.429 0.000 2.393 199 D HA 0.489 5.130 4.640 0.001 0.000 0.232 199 D C 0.478 176.541 176.300 -0.395 0.000 1.192 199 D CA -0.546 53.238 54.000 -0.359 0.000 0.882 199 D CB 0.280 40.795 40.800 -0.475 0.000 1.038 199 D HN 0.149 nan 8.370 nan 0.000 0.499 200 F N 2.087 121.892 119.950 -0.242 0.000 2.780 200 F HA 0.079 4.606 4.527 0.000 0.000 0.299 200 F C 1.541 177.330 175.800 -0.019 0.000 1.146 200 F CA -0.206 57.684 58.000 -0.183 0.000 1.428 200 F CB -0.140 38.616 39.000 -0.406 0.000 1.115 200 F HN 0.362 nan 8.300 nan 0.000 0.583 201 N N 1.451 120.232 118.700 0.136 0.000 2.708 201 N HA -0.244 4.496 4.740 0.001 0.000 0.249 201 N C -0.432 175.176 175.510 0.163 0.000 1.097 201 N CA 1.058 54.184 53.050 0.127 0.000 0.710 201 N CB -0.809 37.727 38.487 0.082 0.000 1.032 201 N HN 0.504 nan 8.380 nan 0.000 0.551 202 R N -2.749 117.904 120.500 0.255 0.000 2.690 202 R HA 0.707 5.047 4.340 0.001 0.000 0.269 202 R C -1.003 175.478 176.300 0.301 0.000 1.037 202 R CA -0.502 55.735 56.100 0.228 0.000 0.877 202 R CB 0.638 31.059 30.300 0.202 0.000 1.255 202 R HN -0.029 nan 8.270 nan 0.000 0.467 203 A N 2.118 125.043 122.820 0.176 0.000 2.462 203 A HA 0.360 4.681 4.320 0.001 0.000 0.243 203 A C -1.731 175.854 177.584 0.001 0.000 1.076 203 A CA -1.381 50.713 52.037 0.095 0.000 0.773 203 A CB 0.005 19.032 19.000 0.045 0.000 1.010 203 A HN 0.638 nan 8.150 nan 0.000 0.493 204 P HA -0.200 nan 4.420 nan 0.000 0.216 204 P C 1.609 178.803 177.300 -0.177 0.000 1.157 204 P CA 1.507 64.327 63.100 -0.466 0.000 0.880 204 P CB 0.064 31.369 31.700 -0.659 0.000 0.791 205 V N 0.067 119.911 119.914 -0.115 0.000 2.490 205 V HA -0.224 3.896 4.120 0.001 0.000 0.250 205 V C 2.156 178.233 176.094 -0.028 0.000 1.061 205 V CA 2.137 64.401 62.300 -0.061 0.000 1.064 205 V CB -1.164 30.634 31.823 -0.042 0.000 0.670 205 V HN 0.180 nan 8.190 nan 0.000 0.461 206 N N 0.031 118.727 118.700 -0.006 0.000 2.142 206 N HA -0.151 4.589 4.740 0.001 0.000 0.186 206 N C 1.938 177.463 175.510 0.026 0.000 1.023 206 N CA 1.955 55.017 53.050 0.020 0.000 0.852 206 N CB -0.156 38.359 38.487 0.046 0.000 0.998 206 N HN 0.524 nan 8.380 nan 0.000 0.424 207 L N 1.907 123.152 121.223 0.036 0.000 2.109 207 L HA -0.039 4.301 4.340 0.001 0.000 0.207 207 L C 2.385 179.252 176.870 -0.005 0.000 1.086 207 L CA 1.680 56.541 54.840 0.035 0.000 0.760 207 L CB -0.737 41.355 42.059 0.056 0.000 0.910 207 L HN 0.225 nan 8.230 nan 0.000 0.437 208 E N -0.273 119.910 120.200 -0.027 0.000 2.077 208 E HA -0.240 4.111 4.350 0.001 0.000 0.193 208 E C 2.077 178.662 176.600 -0.025 0.000 0.989 208 E CA 1.218 57.596 56.400 -0.036 0.000 0.800 208 E CB -0.215 29.455 29.700 -0.050 0.000 0.746 208 E HN 0.593 nan 8.360 nan 0.000 0.452 209 A N 1.191 124.001 122.820 -0.016 0.000 1.902 209 A HA -0.090 4.230 4.320 0.001 0.000 0.217 209 A C 2.419 179.997 177.584 -0.009 0.000 1.181 209 A CA 1.837 53.868 52.037 -0.011 0.000 0.623 209 A CB -0.813 18.184 19.000 -0.005 0.000 0.818 209 A HN 0.442 nan 8.150 nan 0.000 0.443 210 A N -0.558 122.261 122.820 -0.002 0.000 1.930 210 A HA 0.039 4.359 4.320 0.001 0.000 0.217 210 A C 2.123 179.701 177.584 -0.010 0.000 1.175 210 A CA 1.333 53.370 52.037 0.000 0.000 0.627 210 A CB -0.488 18.520 19.000 0.013 0.000 0.815 210 A HN 0.462 nan 8.150 nan 0.000 0.443 211 L N -1.154 120.059 121.223 -0.017 0.000 2.217 211 L HA -0.079 4.261 4.340 0.001 0.000 0.211 211 L C 2.579 179.423 176.870 -0.043 0.000 1.107 211 L CA 0.717 55.537 54.840 -0.033 0.000 0.783 211 L CB -0.311 41.725 42.059 -0.038 0.000 0.919 211 L HN 0.344 nan 8.230 nan 0.000 0.442 212 R N -0.423 120.057 120.500 -0.033 0.000 2.293 212 R HA -0.128 4.213 4.340 0.001 0.000 0.219 212 R C 1.939 178.222 176.300 -0.029 0.000 1.091 212 R CA 0.491 56.571 56.100 -0.032 0.000 1.004 212 R CB -0.026 30.259 30.300 -0.024 0.000 0.865 212 R HN 0.408 nan 8.270 nan 0.000 0.469 213 Q N 0.517 120.302 119.800 -0.025 0.000 2.369 213 Q HA -0.049 4.291 4.340 0.001 0.000 0.206 213 Q C -0.167 175.817 176.000 -0.026 0.000 0.963 213 Q CA 1.046 56.837 55.803 -0.020 0.000 0.894 213 Q CB 0.413 29.143 28.738 -0.014 0.000 0.965 213 Q HN 0.449 nan 8.270 nan 0.000 0.475 214 E N 0.280 120.455 120.200 -0.042 0.000 2.593 214 E HA 0.163 4.513 4.350 0.001 0.000 0.232 214 E C -2.106 174.445 176.600 -0.082 0.000 1.026 214 E CA -1.702 54.664 56.400 -0.056 0.000 0.772 214 E CB 1.390 31.049 29.700 -0.069 0.000 1.310 214 E HN -0.076 nan 8.360 nan 0.000 0.413 215 P HA -0.298 nan 4.420 nan 0.000 0.216 215 P C 1.322 178.571 177.300 -0.085 0.000 1.154 215 P CA 1.558 64.624 63.100 -0.056 0.000 0.865 215 P CB 0.287 31.971 31.700 -0.027 0.000 0.789 216 A N -0.855 121.913 122.820 -0.086 0.000 1.908 216 A HA -0.191 4.129 4.320 0.001 0.000 0.218 216 A C 2.329 179.658 177.584 -0.423 0.000 1.181 216 A CA 2.221 54.197 52.037 -0.101 0.000 0.627 216 A CB -1.689 17.324 19.000 0.022 0.000 0.818 216 A HN 0.067 nan 8.150 nan 0.000 0.445 217 V N -0.628 118.943 119.914 -0.571 0.000 2.283 217 V HA -0.170 3.950 4.120 0.001 0.000 0.243 217 V C 2.784 178.645 176.094 -0.388 0.000 1.039 217 V CA 2.176 63.988 62.300 -0.814 0.000 1.016 217 V CB -0.910 30.628 31.823 -0.474 0.000 0.650 217 V HN 0.671 nan 8.190 nan 0.000 0.449 218 S N -0.096 115.473 115.700 -0.218 0.000 2.383 218 S HA -0.260 4.211 4.470 0.001 0.000 0.229 218 S C 1.883 176.432 174.600 -0.085 0.000 1.030 218 S CA 2.060 60.190 58.200 -0.118 0.000 1.002 218 S CB -0.304 62.847 63.200 -0.082 0.000 0.829 218 S HN 0.726 nan 8.310 nan 0.000 0.467 219 E N 0.304 120.457 120.200 -0.079 0.000 2.358 219 E HA 0.100 4.450 4.350 0.001 0.000 0.195 219 E C 1.150 177.756 176.600 0.011 0.000 1.010 219 E CA 0.268 56.652 56.400 -0.026 0.000 0.856 219 E CB 0.014 29.710 29.700 -0.007 0.000 0.795 219 E HN 0.493 nan 8.360 nan 0.000 0.504 220 N N 0.832 119.534 118.700 0.004 0.000 2.230 220 N HA 0.006 4.746 4.740 0.001 0.000 0.202 220 N C -0.025 175.582 175.510 0.162 0.000 1.119 220 N CA 0.428 53.574 53.050 0.161 0.000 0.851 220 N CB 0.945 39.578 38.487 0.243 0.000 0.990 220 N HN 0.138 nan 8.380 nan 0.000 0.497 221 T N -1.937 112.619 114.554 0.002 0.000 2.864 221 T HA 0.642 4.992 4.350 0.001 0.000 0.289 221 T C -0.884 173.781 174.700 -0.059 0.000 1.082 221 T CA -0.746 61.319 62.100 -0.058 0.000 1.009 221 T CB 2.486 71.332 68.868 -0.036 0.000 1.234 221 T HN -0.143 nan 8.240 nan 0.000 0.526 222 I N 0.600 121.126 120.570 -0.073 0.000 2.586 222 I HA 0.522 4.692 4.170 0.001 0.000 0.288 222 I C -1.476 174.620 176.117 -0.036 0.000 1.147 222 I CA -1.996 59.273 61.300 -0.050 0.000 1.047 222 I CB 1.397 39.366 38.000 -0.052 0.000 1.244 222 I HN 0.850 nan 8.210 nan 0.000 0.429 223 I N 8.016 128.569 120.570 -0.027 0.000 2.441 223 I HA 0.335 4.505 4.170 0.001 0.000 0.287 223 I C -0.312 175.816 176.117 0.018 0.000 1.049 223 I CA -0.091 61.202 61.300 -0.013 0.000 1.381 223 I CB 0.689 38.655 38.000 -0.058 0.000 1.409 223 I HN 0.390 nan 8.210 nan 0.000 0.523 224 I N 6.756 127.378 120.570 0.087 0.000 2.420 224 I HA 0.561 4.732 4.170 0.001 0.000 0.282 224 I C -0.146 176.154 176.117 0.305 0.000 1.019 224 I CA -0.076 61.323 61.300 0.164 0.000 1.130 224 I CB 1.282 39.400 38.000 0.196 0.000 1.262 224 I HN 0.621 nan 8.210 nan 0.000 0.454 225 A N 7.411 130.337 122.820 0.178 0.000 2.515 225 A HA 0.975 5.295 4.320 0.001 0.000 0.296 225 A C -2.823 174.823 177.584 0.103 0.000 1.094 225 A CA -1.426 50.716 52.037 0.175 0.000 0.718 225 A CB 1.427 20.329 19.000 -0.164 0.000 1.307 225 A HN 0.366 nan 8.150 nan 0.000 0.408 226 P HA 0.368 nan 4.420 nan 0.000 0.276 226 P C 0.631 177.954 177.300 0.038 0.000 1.261 226 P CA 0.067 63.205 63.100 0.064 0.000 0.800 226 P CB 0.622 32.365 31.700 0.073 0.000 1.066 227 T N -4.513 110.057 114.554 0.026 0.000 3.054 227 T HA 0.197 4.547 4.350 0.001 0.000 0.255 227 T C 0.458 175.175 174.700 0.028 0.000 1.035 227 T CA 0.010 62.121 62.100 0.017 0.000 0.941 227 T CB -0.127 68.745 68.868 0.007 0.000 1.026 227 T HN 0.104 nan 8.240 nan 0.000 0.533 228 E N 2.684 122.906 120.200 0.036 0.000 2.248 228 E HA 0.499 4.849 4.350 0.001 0.000 0.272 228 E C -2.678 173.978 176.600 0.092 0.000 1.008 228 E CA -2.861 53.561 56.400 0.036 0.000 0.856 228 E CB 1.165 30.866 29.700 0.003 0.000 1.120 228 E HN 0.146 nan 8.360 nan 0.000 0.397 229 P HA 0.010 nan 4.420 nan 0.000 0.267 229 P C 0.421 177.933 177.300 0.353 0.000 1.200 229 P CA 0.357 63.581 63.100 0.207 0.000 0.772 229 P CB 0.473 32.295 31.700 0.203 0.000 0.855 230 T N -1.819 112.973 114.554 0.395 0.000 3.084 230 T HA 0.128 4.478 4.350 0.001 0.000 0.270 230 T C 0.124 175.022 174.700 0.330 0.000 1.008 230 T CA 0.119 62.520 62.100 0.501 0.000 0.900 230 T CB -0.499 68.617 68.868 0.413 0.000 1.084 230 T HN 0.500 nan 8.240 nan 0.000 0.538 231 H N 0.111 119.217 119.070 0.060 0.000 2.996 231 H HA 0.410 4.966 4.556 0.001 0.000 0.368 231 H C 0.324 175.553 175.328 -0.166 0.000 1.185 231 H CA -0.769 55.069 56.048 -0.350 0.000 1.160 231 H CB 1.877 31.443 29.762 -0.326 0.000 1.820 231 H HN -0.093 nan 8.280 nan 0.000 0.547 232 R N 0.673 120.600 120.500 -0.956 0.000 2.249 232 R HA -0.101 4.239 4.340 0.001 0.000 0.230 232 R C 1.578 177.745 176.300 -0.221 0.000 1.121 232 R CA 1.588 57.426 56.100 -0.436 0.000 0.997 232 R CB 0.102 30.133 30.300 -0.448 0.000 0.867 232 R HN 0.500 nan 8.270 nan 0.000 0.465 233 S N -1.358 114.240 115.700 -0.170 0.000 2.527 233 S HA 0.094 4.564 4.470 0.001 0.000 0.222 233 S C 1.464 176.123 174.600 0.098 0.000 0.985 233 S CA 0.458 58.700 58.200 0.070 0.000 0.921 233 S CB 0.662 64.008 63.200 0.243 0.000 0.772 233 S HN 0.490 nan 8.310 nan 0.000 0.529 234 G N 1.168 110.038 108.800 0.118 0.000 2.176 234 G HA2 -0.222 3.739 3.960 0.001 0.000 0.232 234 G HA3 -0.222 3.739 3.960 0.001 0.000 0.232 234 G C -0.119 174.869 174.900 0.146 0.000 0.986 234 G CA -0.159 45.018 45.100 0.129 0.000 0.643 234 G HN 0.481 nan 8.290 nan 0.000 0.522 235 N N 0.099 118.905 118.700 0.177 0.000 2.513 235 N HA 0.540 5.280 4.740 0.001 0.000 0.274 235 N C 0.202 175.834 175.510 0.203 0.000 1.189 235 N CA -0.100 53.049 53.050 0.165 0.000 0.975 235 N CB 0.829 39.405 38.487 0.149 0.000 1.157 235 N HN 0.257 nan 8.380 nan 0.000 0.465 236 I N 2.410 123.090 120.570 0.185 0.000 2.306 236 I HA 0.146 4.317 4.170 0.001 0.000 0.288 236 I C 0.906 177.215 176.117 0.320 0.000 1.036 236 I CA -0.005 61.431 61.300 0.226 0.000 1.221 236 I CB 0.511 38.590 38.000 0.130 0.000 1.385 236 I HN 0.338 nan 8.210 nan 0.000 0.472 237 L N 4.020 125.481 121.223 0.398 0.000 2.878 237 L HA 0.344 4.685 4.340 0.001 0.000 0.253 237 L C -0.474 176.653 176.870 0.428 0.000 1.135 237 L CA -0.000 55.101 54.840 0.436 0.000 0.943 237 L CB 0.138 42.362 42.059 0.274 0.000 1.307 237 L HN 0.459 nan 8.230 nan 0.000 0.545 238 D N 0.420 121.107 120.400 0.479 0.000 2.344 238 D HA 0.541 5.181 4.640 0.001 0.000 0.239 238 D C -0.779 175.900 176.300 0.631 0.000 1.064 238 D CA -0.206 54.015 54.000 0.368 0.000 0.829 238 D CB 1.189 42.162 40.800 0.287 0.000 1.129 238 D HN 0.080 nan 8.370 nan 0.000 0.506 239 Y N 0.255 120.869 120.300 0.523 0.000 2.982 239 Y HA 0.795 5.345 4.550 0.000 0.000 0.312 239 Y C -1.599 174.576 175.900 0.458 0.000 1.601 239 Y CA -1.637 56.810 58.100 0.579 0.000 1.092 239 Y CB 0.594 39.266 38.460 0.353 0.000 1.918 239 Y HN 0.376 nan 8.280 nan 0.000 0.425 240 A N 0.490 123.537 122.820 0.378 0.000 2.515 240 A HA 0.821 5.142 4.320 0.001 0.000 0.296 240 A C -2.079 175.551 177.584 0.077 0.000 1.094 240 A CA -0.698 51.346 52.037 0.011 0.000 0.718 240 A CB 1.856 20.438 19.000 -0.696 0.000 1.307 240 A HN 1.047 nan 8.150 nan 0.000 0.408 241 I N 1.097 121.709 120.570 0.070 0.000 2.569 241 I HA 0.711 4.882 4.170 0.001 0.000 0.290 241 I C -1.563 174.594 176.117 0.067 0.000 1.088 241 I CA -0.775 60.553 61.300 0.047 0.000 1.047 241 I CB 1.738 39.761 38.000 0.038 0.000 1.237 241 I HN 0.825 nan 8.210 nan 0.000 0.421 242 L N 4.840 126.024 121.223 -0.065 0.000 2.341 242 L HA 0.721 5.061 4.340 0.001 0.000 0.254 242 L C -1.412 175.170 176.870 -0.480 0.000 1.040 242 L CA -0.657 54.044 54.840 -0.231 0.000 0.837 242 L CB 1.532 43.485 42.059 -0.177 0.000 1.425 242 L HN 0.685 nan 8.230 nan 0.000 0.414 243 H N -0.420 118.076 119.070 -0.956 0.000 2.823 243 H HA 0.544 5.100 4.556 0.001 0.000 0.332 243 H C -1.732 173.216 175.328 -0.633 0.000 0.980 243 H CA -0.371 55.128 56.048 -0.915 0.000 1.286 243 H CB 1.167 30.048 29.762 -1.468 0.000 1.541 243 H HN 0.816 nan 8.280 nan 0.000 0.521 244 D N 3.858 123.737 120.400 -0.868 0.000 2.347 244 D HA 0.211 4.851 4.640 0.001 0.000 0.235 244 D C 0.850 176.659 176.300 -0.820 0.000 1.149 244 D CA 0.142 53.749 54.000 -0.655 0.000 0.850 244 D CB 1.231 41.817 40.800 -0.357 0.000 1.061 244 D HN 0.749 nan 8.370 nan 0.000 0.487 245 A N 3.711 126.129 122.820 -0.669 0.000 2.216 245 A HA -0.132 4.189 4.320 0.001 0.000 0.214 245 A C 1.136 178.636 177.584 -0.141 0.000 1.160 245 A CA 1.020 52.843 52.037 -0.357 0.000 0.725 245 A CB -0.466 18.415 19.000 -0.198 0.000 0.784 245 A HN 0.767 nan 8.150 nan 0.000 0.472 246 H N -1.797 117.190 119.070 -0.138 0.000 2.594 246 H HA 0.436 4.993 4.556 0.001 0.000 0.279 246 H C -0.461 174.819 175.328 -0.079 0.000 1.042 246 H CA -0.486 55.517 56.048 -0.075 0.000 1.177 246 H CB 0.410 30.140 29.762 -0.054 0.000 1.524 246 H HN 0.253 nan 8.280 nan 0.000 0.537 247 L N 2.215 123.419 121.223 -0.032 0.000 2.346 247 L HA 0.384 4.725 4.340 0.001 0.000 0.276 247 L C -2.321 174.536 176.870 -0.022 0.000 1.006 247 L CA -2.348 52.468 54.840 -0.040 0.000 0.817 247 L CB 2.001 44.006 42.059 -0.090 0.000 1.272 247 L HN -0.053 nan 8.230 nan 0.000 0.421 248 P HA 0.078 nan 4.420 nan 0.000 0.271 248 P C -0.631 176.695 177.300 0.043 0.000 1.233 248 P CA -0.513 62.608 63.100 0.034 0.000 0.789 248 P CB 0.478 32.195 31.700 0.028 0.000 0.951 249 R N 1.740 122.281 120.500 0.068 0.000 2.679 249 R HA 0.006 4.346 4.340 0.001 0.000 0.268 249 R C 0.618 176.943 176.300 0.041 0.000 1.044 249 R CA 0.236 56.381 56.100 0.075 0.000 1.105 249 R CB -0.069 30.280 30.300 0.082 0.000 0.989 249 R HN 0.512 nan 8.270 nan 0.000 0.447 250 R N 1.363 121.881 120.500 0.030 0.000 3.989 250 R HA -0.193 4.147 4.340 0.001 0.000 0.377 250 R C -0.246 176.058 176.300 0.006 0.000 1.158 250 R CA 1.646 57.754 56.100 0.012 0.000 1.035 250 R CB -1.278 29.030 30.300 0.012 0.000 1.557 250 R HN 0.768 nan 8.270 nan 0.000 0.551 251 E N 0.019 120.221 120.200 0.004 0.000 2.810 251 E HA 0.069 4.419 4.350 0.001 0.000 0.214 251 E C 0.745 177.333 176.600 -0.019 0.000 0.980 251 E CA -0.324 56.074 56.400 -0.004 0.000 1.159 251 E CB 0.509 30.209 29.700 0.001 0.000 1.047 251 E HN 0.229 nan 8.360 nan 0.000 0.484 252 Q N 0.095 119.877 119.800 -0.029 0.000 2.291 252 Q HA -0.065 4.276 4.340 0.001 0.000 0.206 252 Q C 1.907 177.882 176.000 -0.043 0.000 0.976 252 Q CA 0.929 56.697 55.803 -0.058 0.000 0.875 252 Q CB -0.097 28.600 28.738 -0.070 0.000 0.927 252 Q HN 0.229 nan 8.270 nan 0.000 0.450 253 A N 0.831 123.636 122.820 -0.024 0.000 2.248 253 A HA -0.105 4.215 4.320 0.001 0.000 0.210 253 A C 1.845 179.427 177.584 -0.004 0.000 1.174 253 A CA 0.457 52.487 52.037 -0.012 0.000 0.750 253 A CB -0.274 18.721 19.000 -0.008 0.000 0.780 253 A HN 0.176 nan 8.150 nan 0.000 0.478 254 R N -0.298 120.198 120.500 -0.008 0.000 2.275 254 R HA 0.014 4.354 4.340 0.001 0.000 0.199 254 R C 0.196 176.500 176.300 0.006 0.000 0.989 254 R CA 0.082 56.183 56.100 0.002 0.000 1.016 254 R CB 0.005 30.304 30.300 -0.001 0.000 0.918 254 R HN 0.538 nan 8.270 nan 0.000 0.473 255 E N 1.691 121.887 120.200 -0.007 0.000 2.529 255 E HA -0.114 4.237 4.350 0.001 0.000 0.259 255 E C -0.016 176.608 176.600 0.041 0.000 0.966 255 E CA 0.394 56.792 56.400 -0.003 0.000 0.937 255 E CB 0.534 30.220 29.700 -0.023 0.000 0.923 255 E HN -0.125 nan 8.360 nan 0.000 0.468 256 R N 5.080 125.617 120.500 0.061 0.000 3.782 256 R HA 0.272 4.612 4.340 0.001 0.000 0.291 256 R C -0.425 176.008 176.300 0.223 0.000 1.539 256 R CA -0.074 56.121 56.100 0.158 0.000 1.345 256 R CB -0.625 29.824 30.300 0.247 0.000 1.408 256 R HN 0.470 nan 8.270 nan 0.000 0.654 257 I N -0.227 120.433 120.570 0.150 0.000 2.465 257 I HA 0.429 4.600 4.170 0.001 0.000 0.291 257 I C 0.450 176.672 176.117 0.175 0.000 1.014 257 I CA -0.811 60.598 61.300 0.182 0.000 1.093 257 I CB 2.221 40.319 38.000 0.163 0.000 1.267 257 I HN 0.111 nan 8.210 nan 0.000 0.431 258 G N 3.803 112.714 108.800 0.184 0.000 2.481 258 G HA2 0.757 4.717 3.960 0.001 0.000 0.315 258 G HA3 0.757 4.717 3.960 0.001 0.000 0.315 258 G C -1.199 173.805 174.900 0.173 0.000 1.231 258 G CA -0.502 44.690 45.100 0.152 0.000 0.968 258 G HN 0.729 nan 8.290 nan 0.000 0.482 259 A N 0.441 123.353 122.820 0.154 0.000 2.340 259 A HA 0.943 5.263 4.320 0.001 0.000 0.331 259 A C 0.156 177.717 177.584 -0.039 0.000 1.140 259 A CA -0.028 52.035 52.037 0.043 0.000 0.801 259 A CB 1.582 20.725 19.000 0.239 0.000 1.234 259 A HN 2.162 nan 8.150 nan 0.000 0.469 260 S N 1.209 116.819 115.700 -0.149 0.000 2.578 260 S HA 0.530 5.001 4.470 0.001 0.000 0.272 260 S C -0.964 173.573 174.600 -0.105 0.000 1.145 260 S CA -0.820 57.330 58.200 -0.083 0.000 0.835 260 S CB 0.035 63.202 63.200 -0.055 0.000 1.104 260 S HN 0.781 nan 8.310 nan 0.000 0.458 261 L N 2.005 123.198 121.223 -0.050 0.000 2.490 261 L HA 0.216 4.556 4.340 0.001 0.000 0.274 261 L C 1.166 177.998 176.870 -0.063 0.000 1.201 261 L CA 0.028 54.848 54.840 -0.033 0.000 0.869 261 L CB 0.177 42.212 42.059 -0.040 0.000 1.123 261 L HN 0.808 nan 8.230 nan 0.000 0.484 262 M N 4.383 123.948 119.600 -0.059 0.000 2.854 262 M HA 0.123 4.603 4.480 0.001 0.000 0.251 262 M C 0.954 177.207 176.300 -0.078 0.000 1.301 262 M CA -0.103 55.154 55.300 -0.072 0.000 1.059 262 M CB -0.093 32.463 32.600 -0.073 0.000 1.419 262 M HN 0.648 nan 8.290 nan 0.000 0.467 263 L N 0.229 121.403 121.223 -0.081 0.000 2.456 263 L HA -0.185 4.155 4.340 0.001 0.000 0.224 263 L C 2.108 178.930 176.870 -0.080 0.000 1.148 263 L CA 0.590 55.375 54.840 -0.092 0.000 0.825 263 L CB -0.934 41.056 42.059 -0.115 0.000 0.937 263 L HN 0.579 nan 8.230 nan 0.000 0.450 264 N N -0.483 118.175 118.700 -0.069 0.000 2.512 264 N HA -0.178 4.562 4.740 0.001 0.000 0.183 264 N C 1.393 176.869 175.510 -0.057 0.000 1.073 264 N CA 0.681 53.696 53.050 -0.058 0.000 0.911 264 N CB -0.003 38.455 38.487 -0.049 0.000 0.964 264 N HN 0.438 nan 8.380 nan 0.000 0.447 265 Q N 0.377 120.136 119.800 -0.068 0.000 2.384 265 Q HA 0.303 4.643 4.340 0.001 0.000 0.207 265 Q C 0.387 176.339 176.000 -0.081 0.000 0.904 265 Q CA -0.026 55.735 55.803 -0.069 0.000 0.933 265 Q CB 0.673 29.366 28.738 -0.076 0.000 1.077 265 Q HN 0.452 nan 8.270 nan 0.000 0.522 266 L N 1.399 122.570 121.223 -0.087 0.000 2.371 266 L HA 0.281 4.621 4.340 0.001 0.000 0.272 266 L C 1.073 177.904 176.870 -0.064 0.000 1.124 266 L CA -0.205 54.581 54.840 -0.089 0.000 0.816 266 L CB 0.555 42.556 42.059 -0.096 0.000 1.129 266 L HN -0.195 nan 8.230 nan 0.000 0.448 267 R N 0.805 121.271 120.500 -0.057 0.000 2.549 267 R HA 0.339 4.679 4.340 0.001 0.000 0.344 267 R C -0.620 175.661 176.300 -0.032 0.000 0.979 267 R CA -0.096 55.980 56.100 -0.040 0.000 1.140 267 R CB 0.744 31.023 30.300 -0.035 0.000 1.377 267 R HN 0.670 nan 8.270 nan 0.000 0.541 268 S N -0.028 115.649 115.700 -0.038 0.000 2.688 268 S HA 0.227 4.698 4.470 0.001 0.000 0.275 268 S C -1.013 173.575 174.600 -0.020 0.000 1.175 268 S CA -0.896 57.290 58.200 -0.023 0.000 0.818 268 S CB 1.947 65.137 63.200 -0.017 0.000 1.157 268 S HN 0.028 nan 8.310 nan 0.000 0.482 269 Q N 0.816 120.617 119.800 0.001 0.000 2.395 269 Q HA 0.326 4.666 4.340 0.001 0.000 0.271 269 Q C -1.158 174.857 176.000 0.025 0.000 1.026 269 Q CA 0.299 56.116 55.803 0.022 0.000 0.900 269 Q CB -0.076 28.684 28.738 0.036 0.000 1.266 269 Q HN 0.459 nan 8.270 nan 0.000 0.430 270 I N 3.227 123.834 120.570 0.061 0.000 2.379 270 I HA 0.094 4.265 4.170 0.001 0.000 0.290 270 I C 1.190 177.407 176.117 0.168 0.000 1.063 270 I CA 0.173 61.519 61.300 0.078 0.000 1.351 270 I CB 0.907 39.025 38.000 0.196 0.000 1.410 270 I HN 0.832 nan 8.210 nan 0.000 0.505 271 T N 0.760 115.447 114.554 0.221 0.000 3.361 271 T HA 0.122 4.472 4.350 0.001 0.000 0.251 271 T C 0.555 175.419 174.700 0.273 0.000 1.131 271 T CA 0.189 62.438 62.100 0.247 0.000 1.001 271 T CB -0.485 68.517 68.868 0.225 0.000 1.003 271 T HN 0.649 nan 8.240 nan 0.000 0.558 272 S N -0.835 115.073 115.700 0.347 0.000 2.697 272 S HA 0.492 4.962 4.470 0.001 0.000 0.289 272 S C -0.551 174.077 174.600 0.047 0.000 1.149 272 S CA -0.761 57.528 58.200 0.148 0.000 0.850 272 S CB 1.659 64.851 63.200 -0.013 0.000 1.151 272 S HN -0.038 nan 8.310 nan 0.000 0.491 273 D N 0.408 120.755 120.400 -0.088 0.000 2.349 273 D HA 0.211 4.851 4.640 0.001 0.000 0.224 273 D C -0.144 175.788 176.300 -0.614 0.000 1.029 273 D CA 0.666 54.455 54.000 -0.351 0.000 0.879 273 D CB -0.167 40.422 40.800 -0.352 0.000 0.906 273 D HN 0.477 nan 8.370 nan 0.000 0.528 274 H N -0.280 118.656 119.070 -0.223 0.000 2.472 274 H HA 0.222 4.779 4.556 0.001 0.000 0.338 274 H C -0.338 174.974 175.328 -0.027 0.000 1.133 274 H CA -0.495 55.449 56.048 -0.175 0.000 1.216 274 H CB 0.919 30.642 29.762 -0.065 0.000 1.497 274 H HN -0.164 nan 8.280 nan 0.000 0.500 275 F N 3.414 123.603 119.950 0.398 0.000 2.404 275 F HA 0.253 4.781 4.527 0.001 0.000 0.339 275 F C -1.740 174.232 175.800 0.286 0.000 1.105 275 F CA -2.927 55.233 58.000 0.267 0.000 1.087 275 F CB 0.510 39.590 39.000 0.133 0.000 1.143 275 F HN 0.308 nan 8.300 nan 0.000 0.491 276 P HA 0.153 nan 4.420 nan 0.000 0.268 276 P C -0.836 176.537 177.300 0.122 0.000 1.205 276 P CA 0.022 63.212 63.100 0.149 0.000 0.771 276 P CB 1.232 32.838 31.700 -0.156 0.000 0.858 277 V N 2.341 122.311 119.914 0.093 0.000 2.656 277 V HA 0.450 4.570 4.120 0.001 0.000 0.307 277 V C 0.433 176.336 176.094 -0.318 0.000 1.051 277 V CA -0.465 61.783 62.300 -0.086 0.000 0.893 277 V CB 1.830 33.648 31.823 -0.009 0.000 0.999 277 V HN 0.757 nan 8.190 nan 0.000 0.426 278 S N 3.489 118.903 115.700 -0.477 0.000 2.621 278 S HA 0.883 5.354 4.470 0.001 0.000 0.302 278 S C -1.198 172.932 174.600 -0.784 0.000 1.093 278 S CA -0.564 57.369 58.200 -0.445 0.000 1.017 278 S CB 1.688 64.798 63.200 -0.149 0.000 1.077 278 S HN 0.367 nan 8.310 nan 0.000 0.517 279 F N 0.642 120.666 119.950 0.124 0.000 2.612 279 F HA 0.656 5.183 4.527 0.001 0.000 0.332 279 F C -0.521 175.360 175.800 0.135 0.000 1.167 279 F CA -0.764 57.317 58.000 0.135 0.000 0.970 279 F CB 1.942 41.038 39.000 0.159 0.000 1.234 279 F HN 0.472 nan 8.300 nan 0.000 0.453 280 V N 0.879 120.936 119.914 0.237 0.000 3.078 280 V HA 0.338 4.458 4.120 0.001 0.000 0.311 280 V C -0.371 175.861 176.094 0.230 0.000 1.138 280 V CA -1.121 61.304 62.300 0.207 0.000 1.007 280 V CB 2.237 34.134 31.823 0.124 0.000 1.045 280 V HN 0.793 nan 8.190 nan 0.000 0.432 281 H N 1.565 120.698 119.070 0.104 0.000 2.928 281 H HA 0.050 4.606 4.556 0.001 0.000 0.338 281 H C -0.595 174.767 175.328 0.057 0.000 1.047 281 H CA -0.518 55.578 56.048 0.080 0.000 1.435 281 H CB 0.751 30.553 29.762 0.067 0.000 1.428 281 H HN 0.651 nan 8.280 nan 0.000 0.590 282 D N 5.123 125.583 120.400 0.101 0.000 2.412 282 D HA -0.035 4.605 4.640 0.001 0.000 0.257 282 D C 0.700 176.794 176.300 -0.343 0.000 1.217 282 D CA 0.006 53.962 54.000 -0.073 0.000 0.897 282 D CB 0.393 41.209 40.800 0.027 0.000 1.132 282 D HN 0.547 nan 8.370 nan 0.000 0.493 283 R N 0.000 120.370 120.500 -0.216 0.000 2.786 283 R HA 0.000 4.340 4.340 0.001 0.000 0.208 283 R CA 0.000 55.974 56.100 -0.210 0.000 0.921 283 R CB 0.000 30.237 30.300 -0.105 0.000 0.687 283 R HN 0.000 nan 8.270 nan 0.000 0.535