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 2w8h_1_F DATA FIRST_RESID 24 DATA SEQUENCE IPGQGLNSLR KNVVELPDSD YDLDKLVNVY PMTPGLIDQL RPEPVIARSN DATA SEQUENCE PQLDNLLKSY EYRIGVGDVL MVTVWDHPEL TTPAGQYRSA SDTGNWVNSD DATA SEQUENCE GTIFYPYIGK VQVAGKTVSQ VRQDITSRLT TYIESPQVDV SIAAFRSQKV DATA SEQUENCE YVTGEVANSG KQAITNIPLT VMDAINAAGG LAADADWRNV VLTHNGKDTK DATA SEQUENCE ISLYALMQKG DLTQNHLLYH GDILFIPSND DLKVFVMGEV GKQSTLKMDR DATA SEQUENCE SGMTLAEALG NAEGISQEMS DATGIFVVRQ LKGDRTGKIA DIYQLNAQDA DATA SEQUENCE SAMVLGTEFQ LXPYDIVYVT TA 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.118 176.117 0.002 0.000 1.063 24 I CA 0.000 61.301 61.300 0.002 0.000 1.566 24 I CB 0.000 38.001 38.000 0.002 0.000 1.214 25 P HA 0.370 nan 4.420 nan 0.000 0.258 25 P C 0.248 177.550 177.300 0.003 0.000 1.563 25 P CA 0.445 63.546 63.100 0.003 0.000 1.241 25 P CB 0.010 31.712 31.700 0.003 0.000 1.811 26 G N 1.224 110.026 108.800 0.003 0.000 2.439 26 G HA2 0.107 4.067 3.960 0.000 0.000 0.186 26 G HA3 0.107 4.067 3.960 0.000 0.000 0.186 26 G C -1.697 173.205 174.900 0.003 0.000 1.260 26 G CA -0.629 44.473 45.100 0.003 0.000 1.020 26 G HN 0.370 nan 8.290 nan 0.000 0.470 27 Q N -1.187 118.615 119.800 0.003 0.000 2.605 27 Q HA 0.654 4.994 4.340 0.000 0.000 0.296 27 Q C -0.668 175.333 176.000 0.002 0.000 1.056 27 Q CA -0.622 55.182 55.803 0.003 0.000 0.778 27 Q CB 2.770 31.509 28.738 0.003 0.000 1.497 27 Q HN 1.540 nan 8.270 nan 0.000 0.443 28 G N 0.573 109.373 108.800 0.002 0.000 2.658 28 G HA2 0.484 4.444 3.960 0.000 0.000 0.301 28 G HA3 0.484 4.444 3.960 0.000 0.000 0.301 28 G C -2.266 172.634 174.900 0.001 0.000 1.481 28 G CA -0.496 44.604 45.100 0.001 0.000 0.931 28 G HN 0.394 nan 8.290 nan 0.000 0.573 29 L N 2.113 123.336 121.223 0.000 0.000 2.409 29 L HA 0.670 5.010 4.340 0.000 0.000 0.272 29 L C -0.896 175.974 176.870 -0.001 0.000 0.980 29 L CA -0.992 53.848 54.840 -0.000 0.000 0.826 29 L CB 2.140 44.199 42.059 -0.000 0.000 1.268 29 L HN 0.819 nan 8.230 nan 0.000 0.407 30 N N 0.787 119.486 118.700 -0.001 0.000 2.701 30 N HA 0.510 5.251 4.740 0.000 0.000 0.290 30 N C -0.583 174.926 175.510 -0.001 0.000 1.338 30 N CA -0.399 52.651 53.050 -0.001 0.000 0.799 30 N CB 1.678 40.164 38.487 -0.002 0.000 1.491 30 N HN 0.299 nan 8.380 nan 0.000 0.540 31 S N -1.719 113.980 115.700 -0.001 0.000 2.952 31 S HA 0.293 4.763 4.470 0.000 0.000 0.251 31 S C 0.236 174.835 174.600 -0.001 0.000 1.021 31 S CA -0.460 57.739 58.200 -0.001 0.000 1.067 31 S CB -0.530 62.671 63.200 0.001 0.000 1.002 31 S HN 0.310 nan 8.310 nan 0.000 0.574 32 L N 1.178 122.400 121.223 -0.002 0.000 2.298 32 L HA 0.419 4.759 4.340 0.000 0.000 0.209 32 L C 2.574 179.443 176.870 -0.002 0.000 1.084 32 L CA 1.099 55.938 54.840 -0.002 0.000 0.816 32 L CB -0.285 41.772 42.059 -0.003 0.000 0.967 32 L HN 0.253 nan 8.230 nan 0.000 0.460 33 R N -0.289 120.210 120.500 -0.002 0.000 2.299 33 R HA 0.065 4.405 4.340 0.000 0.000 0.197 33 R C 0.196 176.496 176.300 -0.001 0.000 0.971 33 R CA 0.260 56.359 56.100 -0.002 0.000 1.030 33 R CB 0.157 30.456 30.300 -0.001 0.000 0.932 33 R HN 0.301 nan 8.270 nan 0.000 0.477 34 K N 0.632 121.031 120.400 -0.001 0.000 2.106 34 K HA 0.124 4.445 4.320 0.000 0.000 0.246 34 K C -0.201 176.398 176.600 -0.001 0.000 0.987 34 K CA -0.780 55.507 56.287 -0.001 0.000 0.904 34 K CB 0.653 33.152 32.500 -0.001 0.000 1.071 34 K HN -0.252 nan 8.250 nan 0.000 0.453 35 N N 1.250 119.950 118.700 -0.000 0.000 2.555 35 N HA 0.056 4.796 4.740 0.000 0.000 0.244 35 N C -1.124 174.386 175.510 0.001 0.000 1.114 35 N CA -0.200 52.850 53.050 -0.000 0.000 0.963 35 N CB 0.319 38.806 38.487 -0.000 0.000 1.276 35 N HN 0.246 nan 8.380 nan 0.000 0.510 36 V N 4.413 124.328 119.914 0.001 0.000 2.302 36 V HA 0.050 4.170 4.120 0.000 0.000 0.244 36 V C 0.384 176.480 176.094 0.005 0.000 1.160 36 V CA -0.552 61.750 62.300 0.004 0.000 1.127 36 V CB -0.129 31.697 31.823 0.004 0.000 1.253 36 V HN 0.304 nan 8.190 nan 0.000 0.496 37 V N 5.054 124.971 119.914 0.005 0.000 2.493 37 V HA 0.022 4.143 4.120 0.000 0.000 0.292 37 V C 0.964 177.063 176.094 0.009 0.000 1.016 37 V CA 0.082 62.385 62.300 0.005 0.000 1.097 37 V CB 0.160 31.985 31.823 0.003 0.000 0.947 37 V HN 0.733 nan 8.190 nan 0.000 0.479 38 E N 4.849 125.055 120.200 0.008 0.000 2.366 38 E HA 0.478 4.828 4.350 0.000 0.000 0.266 38 E C -0.544 176.064 176.600 0.013 0.000 1.051 38 E CA -0.191 56.216 56.400 0.012 0.000 0.884 38 E CB 1.585 31.291 29.700 0.009 0.000 1.006 38 E HN 0.472 nan 8.360 nan 0.000 0.417 39 L N 2.085 123.320 121.223 0.021 0.000 2.327 39 L HA 0.291 4.632 4.340 0.000 0.000 0.258 39 L C -1.744 175.139 176.870 0.023 0.000 1.024 39 L CA -2.089 52.762 54.840 0.018 0.000 0.825 39 L CB 1.600 43.670 42.059 0.018 0.000 1.386 39 L HN 0.215 nan 8.230 nan 0.000 0.417 40 P HA -0.164 nan 4.420 nan 0.000 0.219 40 P C -0.086 177.232 177.300 0.030 0.000 1.144 40 P CA 1.316 64.427 63.100 0.017 0.000 0.806 40 P CB 0.017 31.723 31.700 0.010 0.000 0.771 41 D N -3.249 117.178 120.400 0.045 0.000 2.837 41 D HA 0.110 4.750 4.640 0.000 0.000 0.340 41 D C 0.497 176.891 176.300 0.158 0.000 1.451 41 D CA -0.184 53.867 54.000 0.084 0.000 0.798 41 D CB -0.552 40.290 40.800 0.070 0.000 1.169 41 D HN -0.171 nan 8.370 nan 0.000 0.449 42 S N 0.769 116.539 115.700 0.116 0.000 2.447 42 S HA -0.108 4.362 4.470 0.000 0.000 0.233 42 S C 0.996 175.662 174.600 0.111 0.000 1.006 42 S CA 1.097 59.382 58.200 0.142 0.000 0.957 42 S CB -0.040 63.200 63.200 0.068 0.000 0.773 42 S HN 0.542 nan 8.310 nan 0.000 0.507 43 D N 0.687 121.119 120.400 0.054 0.000 2.491 43 D HA 0.013 4.653 4.640 0.000 0.000 0.228 43 D C 0.190 176.445 176.300 -0.075 0.000 1.183 43 D CA -0.742 53.228 54.000 -0.051 0.000 0.827 43 D CB -1.217 39.562 40.800 -0.034 0.000 0.989 43 D HN 0.525 nan 8.370 nan 0.000 0.494 44 Y N -0.467 119.822 120.300 -0.018 0.000 2.805 44 Y HA 0.208 4.758 4.550 0.000 0.000 0.337 44 Y C 0.213 176.100 175.900 -0.021 0.000 1.252 44 Y CA -0.712 57.377 58.100 -0.019 0.000 1.515 44 Y CB 0.379 38.827 38.460 -0.020 0.000 1.305 44 Y HN -0.226 nan 8.280 nan 0.000 0.600 45 D N 5.155 125.582 120.400 0.044 0.000 2.500 45 D HA 0.037 4.677 4.640 0.000 0.000 0.219 45 D C 0.696 177.039 176.300 0.072 0.000 1.137 45 D CA -0.346 53.642 54.000 -0.020 0.000 0.946 45 D CB 0.673 41.465 40.800 -0.014 0.000 1.022 45 D HN 0.767 nan 8.370 nan 0.000 0.518 46 L N 3.633 124.912 121.223 0.094 0.000 2.021 46 L HA -0.202 4.138 4.340 0.000 0.000 0.215 46 L C 1.226 178.133 176.870 0.063 0.000 1.074 46 L CA 1.978 56.922 54.840 0.174 0.000 0.760 46 L CB -0.199 41.953 42.059 0.155 0.000 0.889 46 L HN 0.296 nan 8.230 nan 0.000 0.433 47 D N -0.796 119.612 120.400 0.012 0.000 2.371 47 D HA -0.076 4.565 4.640 0.000 0.000 0.221 47 D C 1.516 177.813 176.300 -0.005 0.000 0.986 47 D CA 0.529 54.524 54.000 -0.009 0.000 0.899 47 D CB 0.051 40.835 40.800 -0.026 0.000 0.902 47 D HN 0.387 nan 8.370 nan 0.000 0.530 48 K N 0.039 120.444 120.400 0.009 0.000 2.358 48 K HA 0.222 4.542 4.320 0.000 0.000 0.197 48 K C 1.272 177.881 176.600 0.015 0.000 1.025 48 K CA -0.040 56.251 56.287 0.006 0.000 1.104 48 K CB 1.034 33.538 32.500 0.007 0.000 0.855 48 K HN 0.205 nan 8.250 nan 0.000 0.531 49 L N 0.954 122.192 121.223 0.026 0.000 2.959 49 L HA 0.161 4.501 4.340 0.000 0.000 0.259 49 L C 0.224 177.105 176.870 0.019 0.000 1.185 49 L CA -0.312 54.544 54.840 0.027 0.000 0.998 49 L CB 0.886 42.969 42.059 0.040 0.000 1.337 49 L HN -0.201 nan 8.230 nan 0.000 0.555 50 V N -4.003 115.917 119.914 0.010 0.000 3.074 50 V HA 0.640 4.761 4.120 0.000 0.000 0.314 50 V C -1.033 175.055 176.094 -0.010 0.000 1.117 50 V CA -0.750 61.555 62.300 0.008 0.000 1.014 50 V CB 2.288 34.112 31.823 0.003 0.000 1.057 50 V HN 0.065 nan 8.190 nan 0.000 0.438 51 N N 1.322 120.023 118.700 0.001 0.000 2.573 51 N HA 0.528 5.268 4.740 0.000 0.000 0.262 51 N C -0.763 174.685 175.510 -0.103 0.000 1.029 51 N CA -0.222 52.792 53.050 -0.060 0.000 0.882 51 N CB 1.691 40.207 38.487 0.049 0.000 1.204 51 N HN 0.670 nan 8.380 nan 0.000 0.519 52 V N 2.655 122.459 119.914 -0.182 0.000 2.583 52 V HA 0.337 4.457 4.120 0.000 0.000 0.287 52 V C -0.534 175.387 176.094 -0.288 0.000 1.051 52 V CA -0.176 62.054 62.300 -0.117 0.000 1.010 52 V CB -0.027 31.782 31.823 -0.023 0.000 0.988 52 V HN 0.454 nan 8.190 nan 0.000 0.478 53 Y N 4.180 124.404 120.300 -0.127 0.000 2.406 53 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 53 Y C -2.389 173.520 175.900 0.014 0.000 0.975 53 Y CA -2.675 55.396 58.100 -0.048 0.000 1.056 53 Y CB 2.185 40.623 38.460 -0.037 0.000 1.210 53 Y HN 0.474 nan 8.280 nan 0.000 0.448 54 P HA 0.066 nan 4.420 nan 0.000 0.271 54 P C -0.355 177.016 177.300 0.118 0.000 1.220 54 P CA -0.195 62.959 63.100 0.088 0.000 0.768 54 P CB 0.612 32.345 31.700 0.054 0.000 0.848 55 M N 3.967 123.591 119.600 0.041 0.000 2.685 55 M HA 0.084 4.564 4.480 0.000 0.000 0.316 55 M C -0.112 176.193 176.300 0.010 0.000 1.523 55 M CA 0.272 55.572 55.300 -0.001 0.000 1.472 55 M CB -0.651 31.852 32.600 -0.160 0.000 1.525 55 M HN 0.368 nan 8.290 nan 0.000 0.471 56 T N 1.789 116.377 114.554 0.057 0.000 2.925 56 T HA 0.531 4.881 4.350 0.000 0.000 0.285 56 T C -2.202 172.527 174.700 0.048 0.000 1.021 56 T CA -1.909 60.219 62.100 0.047 0.000 1.042 56 T CB 1.405 70.309 68.868 0.061 0.000 1.037 56 T HN 0.310 nan 8.240 nan 0.000 0.481 57 P HA 0.003 nan 4.420 nan 0.000 0.217 57 P C 1.618 178.942 177.300 0.041 0.000 1.148 57 P CA 1.194 64.314 63.100 0.034 0.000 0.828 57 P CB -0.256 31.459 31.700 0.024 0.000 0.783 58 G N -0.816 108.012 108.800 0.046 0.000 2.551 58 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 58 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 58 G C 1.351 176.288 174.900 0.062 0.000 1.137 58 G CA 0.106 45.235 45.100 0.049 0.000 0.798 58 G HN 0.242 nan 8.290 nan 0.000 0.536 59 L N 0.687 121.959 121.223 0.081 0.000 2.109 59 L HA 0.114 4.455 4.340 0.000 0.000 0.207 59 L C 2.409 179.330 176.870 0.084 0.000 1.086 59 L CA 1.184 56.084 54.840 0.100 0.000 0.760 59 L CB -0.191 41.957 42.059 0.147 0.000 0.910 59 L HN 0.033 nan 8.230 nan 0.000 0.437 60 I N -0.063 120.556 120.570 0.082 0.000 2.179 60 I HA -0.254 3.916 4.170 0.000 0.000 0.242 60 I C 1.975 178.112 176.117 0.032 0.000 1.088 60 I CA 1.294 62.637 61.300 0.072 0.000 1.357 60 I CB -1.487 36.556 38.000 0.070 0.000 1.051 60 I HN 0.317 nan 8.210 nan 0.000 0.409 61 D N 0.229 120.648 120.400 0.031 0.000 2.310 61 D HA -0.180 4.461 4.640 0.000 0.000 0.212 61 D C 2.143 178.452 176.300 0.014 0.000 0.965 61 D CA 0.723 54.735 54.000 0.019 0.000 0.879 61 D CB 0.102 40.915 40.800 0.021 0.000 0.921 61 D HN 0.500 nan 8.370 nan 0.000 0.510 62 Q N -0.162 119.650 119.800 0.021 0.000 2.107 62 Q HA 0.038 4.378 4.340 0.000 0.000 0.195 62 Q C 2.276 178.273 176.000 -0.005 0.000 0.964 62 Q CA 0.331 56.144 55.803 0.017 0.000 0.833 62 Q CB 0.170 28.928 28.738 0.034 0.000 0.910 62 Q HN 0.204 nan 8.270 nan 0.000 0.465 63 L N 0.715 121.927 121.223 -0.018 0.000 2.217 63 L HA 0.004 4.344 4.340 0.000 0.000 0.211 63 L C 1.257 178.079 176.870 -0.080 0.000 1.107 63 L CA 0.140 54.941 54.840 -0.066 0.000 0.783 63 L CB -0.285 41.703 42.059 -0.118 0.000 0.919 63 L HN 0.175 nan 8.230 nan 0.000 0.442 64 R N 2.060 122.527 120.500 -0.055 0.000 2.584 64 R HA -0.067 4.273 4.340 0.000 0.000 0.315 64 R C -2.074 174.196 176.300 -0.049 0.000 0.863 64 R CA -0.989 55.080 56.100 -0.052 0.000 1.139 64 R CB 0.003 30.289 30.300 -0.023 0.000 0.880 64 R HN -0.053 nan 8.270 nan 0.000 0.413 65 P HA -0.061 nan 4.420 nan 0.000 0.266 65 P C -0.941 176.344 177.300 -0.025 0.000 1.195 65 P CA 0.115 63.185 63.100 -0.049 0.000 0.768 65 P CB 0.584 32.250 31.700 -0.058 0.000 0.838 66 E N 4.054 124.243 120.200 -0.018 0.000 2.265 66 E HA 0.158 4.509 4.350 0.000 0.000 0.272 66 E C -1.911 174.688 176.600 -0.002 0.000 1.067 66 E CA -1.707 54.687 56.400 -0.010 0.000 0.900 66 E CB -0.721 28.973 29.700 -0.009 0.000 1.017 66 E HN 0.285 nan 8.360 nan 0.000 0.431 67 P HA -0.065 nan 4.420 nan 0.000 0.261 67 P C -1.171 176.127 177.300 -0.003 0.000 1.173 67 P CA 0.061 63.164 63.100 0.004 0.000 0.760 67 P CB 0.459 32.158 31.700 -0.001 0.000 0.783 68 V N 5.219 125.131 119.914 -0.003 0.000 2.334 68 V HA 0.229 4.349 4.120 0.000 0.000 0.267 68 V C 0.748 176.803 176.094 -0.065 0.000 1.040 68 V CA -0.449 61.828 62.300 -0.037 0.000 0.866 68 V CB -0.025 31.765 31.823 -0.056 0.000 1.019 68 V HN 0.418 nan 8.190 nan 0.000 0.468 69 I N 2.076 122.612 120.570 -0.057 0.000 2.918 69 I HA 0.878 5.048 4.170 0.000 0.000 0.316 69 I C 0.566 176.639 176.117 -0.074 0.000 1.001 69 I CA -0.808 60.457 61.300 -0.058 0.000 1.142 69 I CB 1.375 39.352 38.000 -0.040 0.000 1.356 69 I HN 0.504 nan 8.210 nan 0.000 0.524 70 A N 3.635 126.415 122.820 -0.067 0.000 2.396 70 A HA 0.453 4.773 4.320 0.000 0.000 0.279 70 A C 0.105 177.655 177.584 -0.058 0.000 1.165 70 A CA -0.358 51.637 52.037 -0.070 0.000 0.824 70 A CB -0.122 18.842 19.000 -0.060 0.000 1.100 70 A HN 0.806 nan 8.150 nan 0.000 0.516 71 R N 1.557 122.019 120.500 -0.063 0.000 2.856 71 R HA 0.688 5.028 4.340 0.000 0.000 0.258 71 R C -0.443 175.823 176.300 -0.056 0.000 1.066 71 R CA -0.623 55.445 56.100 -0.054 0.000 1.045 71 R CB 1.915 32.182 30.300 -0.054 0.000 1.178 71 R HN 0.649 nan 8.270 nan 0.000 0.499 72 S N 0.446 116.117 115.700 -0.049 0.000 2.621 72 S HA 0.299 4.770 4.470 0.000 0.000 0.302 72 S C -0.642 173.926 174.600 -0.054 0.000 1.093 72 S CA -0.679 57.491 58.200 -0.049 0.000 1.017 72 S CB 1.231 64.407 63.200 -0.039 0.000 1.077 72 S HN 0.455 nan 8.310 nan 0.000 0.517 73 N N 1.812 120.477 118.700 -0.060 0.000 2.898 73 N HA 0.374 5.114 4.740 0.000 0.000 0.245 73 N C -2.354 173.127 175.510 -0.048 0.000 1.185 73 N CA -2.098 50.913 53.050 -0.066 0.000 0.879 73 N CB 1.132 39.560 38.487 -0.099 0.000 1.157 73 N HN 0.160 nan 8.380 nan 0.000 0.503 74 P HA -0.036 nan 4.420 nan 0.000 0.219 74 P C 1.024 178.316 177.300 -0.015 0.000 1.150 74 P CA 0.957 64.044 63.100 -0.022 0.000 0.814 74 P CB 0.660 32.350 31.700 -0.017 0.000 0.787 75 Q N -0.605 119.186 119.800 -0.016 0.000 2.061 75 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 75 Q C 2.067 178.068 176.000 0.000 0.000 0.984 75 Q CA 1.347 57.149 55.803 -0.003 0.000 0.846 75 Q CB -1.428 27.308 28.738 -0.002 0.000 0.902 75 Q HN 0.171 nan 8.270 nan 0.000 0.421 76 L N 0.628 121.837 121.223 -0.024 0.000 2.027 76 L HA -0.156 4.184 4.340 0.000 0.000 0.206 76 L C 1.273 178.132 176.870 -0.018 0.000 1.074 76 L CA 1.934 56.758 54.840 -0.026 0.000 0.745 76 L CB -0.653 41.364 42.059 -0.070 0.000 0.898 76 L HN 0.159 nan 8.230 nan 0.000 0.433 77 D N -0.275 120.111 120.400 -0.024 0.000 2.221 77 D HA -0.172 4.468 4.640 0.000 0.000 0.204 77 D C 1.722 178.022 176.300 -0.000 0.000 0.982 77 D CA 0.920 54.908 54.000 -0.019 0.000 0.857 77 D CB -0.146 40.641 40.800 -0.022 0.000 0.934 77 D HN 0.453 nan 8.370 nan 0.000 0.475 78 N N 0.015 118.721 118.700 0.010 0.000 2.207 78 N HA -0.050 4.690 4.740 0.000 0.000 0.182 78 N C 1.852 177.389 175.510 0.044 0.000 1.020 78 N CA 0.211 53.276 53.050 0.024 0.000 0.858 78 N CB -0.260 38.241 38.487 0.024 0.000 0.991 78 N HN 0.103 nan 8.380 nan 0.000 0.427 79 L N 1.314 122.569 121.223 0.054 0.000 1.989 79 L HA -0.084 4.257 4.340 0.000 0.000 0.211 79 L C 2.228 179.163 176.870 0.108 0.000 1.071 79 L CA 1.211 56.106 54.840 0.092 0.000 0.749 79 L CB -1.069 41.054 42.059 0.107 0.000 0.890 79 L HN 0.144 nan 8.230 nan 0.000 0.431 80 L N -0.901 120.355 121.223 0.056 0.000 2.127 80 L HA -0.260 4.080 4.340 0.000 0.000 0.211 80 L C 2.532 179.447 176.870 0.074 0.000 1.089 80 L CA 1.263 56.124 54.840 0.036 0.000 0.757 80 L CB -0.584 41.450 42.059 -0.042 0.000 0.899 80 L HN 0.293 nan 8.230 nan 0.000 0.434 81 K N 0.189 120.622 120.400 0.056 0.000 2.211 81 K HA -0.104 4.216 4.320 0.000 0.000 0.203 81 K C 1.713 178.354 176.600 0.069 0.000 1.050 81 K CA 1.386 57.703 56.287 0.050 0.000 0.945 81 K CB 0.132 32.651 32.500 0.031 0.000 0.732 81 K HN 0.337 nan 8.250 nan 0.000 0.451 82 S N -0.854 114.897 115.700 0.085 0.000 2.602 82 S HA 0.074 4.545 4.470 0.000 0.000 0.240 82 S C -0.141 174.515 174.600 0.093 0.000 0.992 82 S CA -0.876 57.368 58.200 0.074 0.000 0.971 82 S CB -0.312 62.920 63.200 0.054 0.000 0.855 82 S HN 0.252 nan 8.310 nan 0.000 0.481 83 Y N 2.691 122.998 120.300 0.012 0.000 2.610 83 Y HA 0.403 4.954 4.550 0.000 0.000 0.332 83 Y C 0.299 176.217 175.900 0.030 0.000 1.201 83 Y CA 0.371 58.478 58.100 0.011 0.000 1.465 83 Y CB 0.351 38.802 38.460 -0.016 0.000 1.283 83 Y HN 0.465 nan 8.280 nan 0.000 0.563 84 E N 4.561 124.300 120.200 -0.769 0.000 2.366 84 E HA 0.244 4.595 4.350 0.000 0.000 0.278 84 E C -2.247 174.000 176.600 -0.588 0.000 0.923 84 E CA -0.939 55.175 56.400 -0.477 0.000 0.761 84 E CB 1.326 30.909 29.700 -0.195 0.000 1.231 84 E HN 0.601 nan 8.360 nan 0.000 0.443 85 Y N 2.911 123.010 120.300 -0.335 0.000 2.360 85 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 85 Y C -0.912 174.956 175.900 -0.054 0.000 1.039 85 Y CA -0.575 57.432 58.100 -0.156 0.000 1.109 85 Y CB 0.995 39.482 38.460 0.046 0.000 1.201 85 Y HN 0.404 nan 8.280 nan 0.000 0.458 86 R N 7.148 127.199 120.500 -0.749 0.000 2.437 86 R HA 0.451 4.791 4.340 0.000 0.000 0.310 86 R C -0.908 174.965 176.300 -0.712 0.000 0.955 86 R CA -0.962 54.824 56.100 -0.524 0.000 0.851 86 R CB 1.801 31.926 30.300 -0.292 0.000 1.161 86 R HN 0.734 nan 8.270 nan 0.000 0.446 87 I N 1.747 122.118 120.570 -0.332 0.000 2.815 87 I HA 0.023 4.193 4.170 0.000 0.000 0.291 87 I C 1.079 177.105 176.117 -0.151 0.000 1.209 87 I CA 0.712 61.925 61.300 -0.146 0.000 1.431 87 I CB 0.428 38.417 38.000 -0.018 0.000 1.351 87 I HN 0.698 nan 8.210 nan 0.000 0.585 88 G N 4.528 113.280 108.800 -0.080 0.000 2.569 88 G HA2 0.547 4.508 3.960 0.000 0.000 0.300 88 G HA3 0.547 4.508 3.960 0.000 0.000 0.300 88 G C -0.897 173.981 174.900 -0.037 0.000 1.269 88 G CA -0.650 44.405 45.100 -0.076 0.000 0.959 88 G HN 0.361 nan 8.290 nan 0.000 0.478 89 V N 0.908 120.801 119.914 -0.035 0.000 2.694 89 V HA 0.391 4.512 4.120 0.000 0.000 0.306 89 V C 1.669 177.739 176.094 -0.039 0.000 1.054 89 V CA 2.180 64.470 62.300 -0.017 0.000 1.161 89 V CB 0.510 32.333 31.823 -0.001 0.000 0.916 89 V HN 1.972 nan 8.190 nan 0.000 0.490 90 G N 3.884 112.646 108.800 -0.062 0.000 2.349 90 G HA2 -0.195 3.766 3.960 0.000 0.000 0.213 90 G HA3 -0.195 3.766 3.960 0.000 0.000 0.213 90 G C -0.015 174.749 174.900 -0.227 0.000 1.044 90 G CA -0.022 44.982 45.100 -0.161 0.000 0.633 90 G HN 0.685 nan 8.290 nan 0.000 0.506 91 D N 0.966 121.291 120.400 -0.124 0.000 2.515 91 D HA 0.368 5.008 4.640 0.000 0.000 0.232 91 D C 0.653 176.846 176.300 -0.179 0.000 1.157 91 D CA 0.506 54.425 54.000 -0.135 0.000 0.871 91 D CB 1.269 42.036 40.800 -0.056 0.000 1.200 91 D HN 0.402 nan 8.370 nan 0.000 0.466 92 V N 2.922 122.712 119.914 -0.205 0.000 2.435 92 V HA 0.243 4.364 4.120 0.000 0.000 0.290 92 V C 0.159 176.195 176.094 -0.096 0.000 1.030 92 V CA -0.892 61.339 62.300 -0.115 0.000 0.881 92 V CB 1.440 33.203 31.823 -0.099 0.000 0.983 92 V HN 0.282 nan 8.190 nan 0.000 0.445 93 L N 4.459 125.670 121.223 -0.019 0.000 2.360 93 L HA 0.552 4.892 4.340 0.000 0.000 0.271 93 L C -0.029 176.833 176.870 -0.014 0.000 1.057 93 L CA -0.100 54.718 54.840 -0.036 0.000 0.803 93 L CB 1.385 43.441 42.059 -0.006 0.000 1.207 93 L HN 0.643 nan 8.230 nan 0.000 0.445 94 M N 3.308 122.884 119.600 -0.040 0.000 2.023 94 M HA 0.413 4.893 4.480 0.000 0.000 0.325 94 M C -1.515 174.763 176.300 -0.036 0.000 0.963 94 M CA -0.612 54.671 55.300 -0.029 0.000 0.928 94 M CB 0.767 33.339 32.600 -0.047 0.000 1.429 94 M HN 0.233 nan 8.290 nan 0.000 0.404 95 V N 4.207 124.114 119.914 -0.011 0.000 2.364 95 V HA 0.367 4.487 4.120 0.000 0.000 0.272 95 V C 0.164 176.232 176.094 -0.043 0.000 1.036 95 V CA -0.346 61.927 62.300 -0.045 0.000 0.880 95 V CB 1.106 32.872 31.823 -0.096 0.000 0.991 95 V HN 0.754 nan 8.190 nan 0.000 0.460 96 T N 4.851 119.332 114.554 -0.122 0.000 2.771 96 T HA 0.535 4.885 4.350 0.000 0.000 0.281 96 T C -0.242 174.332 174.700 -0.211 0.000 0.982 96 T CA -0.329 61.607 62.100 -0.273 0.000 0.978 96 T CB 1.476 70.003 68.868 -0.569 0.000 0.930 96 T HN 0.370 nan 8.240 nan 0.000 0.447 97 V N 4.178 124.016 119.914 -0.127 0.000 2.325 97 V HA 0.288 4.409 4.120 0.000 0.000 0.280 97 V C -0.015 176.153 176.094 0.124 0.000 1.016 97 V CA -1.316 61.037 62.300 0.089 0.000 0.818 97 V CB 0.713 32.633 31.823 0.162 0.000 1.019 97 V HN 0.843 nan 8.190 nan 0.000 0.434 98 W N 3.507 124.875 121.300 0.112 0.000 2.257 98 W HA 0.081 4.741 4.660 0.001 0.000 0.337 98 W C 0.955 177.546 176.519 0.120 0.000 1.321 98 W CA 0.456 57.855 57.345 0.089 0.000 1.267 98 W CB 0.349 29.843 29.460 0.057 0.000 1.187 98 W HN 0.770 nan 8.180 nan 0.000 0.565 99 D N 0.650 121.171 120.400 0.202 0.000 3.070 99 D HA -0.201 4.440 4.640 0.000 0.000 0.210 99 D C -0.516 175.588 176.300 -0.327 0.000 1.103 99 D CA 1.322 55.307 54.000 -0.026 0.000 0.980 99 D CB -1.432 39.353 40.800 -0.025 0.000 1.100 99 D HN 0.567 nan 8.370 nan 0.000 0.423 100 H N -1.854 117.259 119.070 0.072 0.000 2.538 100 H HA 0.251 4.807 4.556 0.000 0.000 0.239 100 H C -1.953 173.387 175.328 0.021 0.000 1.401 100 H CA -1.130 54.955 56.048 0.062 0.000 1.499 100 H CB 1.251 31.074 29.762 0.101 0.000 1.624 100 H HN -0.093 nan 8.280 nan 0.000 0.524 101 P HA -0.203 nan 4.420 nan 0.000 0.220 101 P C 1.639 178.955 177.300 0.027 0.000 1.148 101 P CA 1.036 64.142 63.100 0.009 0.000 0.803 101 P CB 0.482 32.176 31.700 -0.011 0.000 0.782 102 E N 0.087 120.325 120.200 0.063 0.000 2.338 102 E HA -0.113 4.237 4.350 0.000 0.000 0.197 102 E C 1.552 178.170 176.600 0.029 0.000 1.007 102 E CA 1.047 57.480 56.400 0.054 0.000 0.849 102 E CB -0.856 28.898 29.700 0.090 0.000 0.774 102 E HN 0.302 nan 8.360 nan 0.000 0.506 103 L N 0.232 121.488 121.223 0.055 0.000 2.349 103 L HA 0.061 4.401 4.340 0.000 0.000 0.200 103 L C 2.474 179.351 176.870 0.012 0.000 1.064 103 L CA 0.985 55.828 54.840 0.005 0.000 0.821 103 L CB -0.487 41.617 42.059 0.075 0.000 1.027 103 L HN -0.000 nan 8.230 nan 0.000 0.476 104 T N -0.412 114.155 114.554 0.021 0.000 2.720 104 T HA -0.127 4.224 4.350 0.000 0.000 0.268 104 T C 0.984 175.663 174.700 -0.034 0.000 1.037 104 T CA 1.895 63.978 62.100 -0.028 0.000 1.144 104 T CB -0.323 68.486 68.868 -0.098 0.000 0.864 104 T HN 0.401 nan 8.240 nan 0.000 0.444 105 T N -0.575 113.960 114.554 -0.031 0.000 3.410 105 T HA 0.415 4.765 4.350 0.000 0.000 0.328 105 T C -2.470 172.219 174.700 -0.018 0.000 1.567 105 T CA -1.410 60.672 62.100 -0.030 0.000 1.626 105 T CB 1.406 70.246 68.868 -0.046 0.000 0.939 105 T HN 0.020 nan 8.240 nan 0.000 0.656 106 P HA 0.149 nan 4.420 nan 0.000 0.221 106 P C 0.978 178.270 177.300 -0.013 0.000 1.150 106 P CA 0.539 63.621 63.100 -0.030 0.000 0.800 106 P CB 0.095 31.760 31.700 -0.059 0.000 0.787 107 A N -1.136 121.683 122.820 -0.001 0.000 2.637 107 A HA 0.631 4.952 4.320 0.000 0.000 0.293 107 A C 0.801 178.416 177.584 0.052 0.000 1.216 107 A CA 0.149 52.196 52.037 0.016 0.000 0.956 107 A CB -0.530 18.474 19.000 0.008 0.000 1.174 107 A HN 0.298 nan 8.150 nan 0.000 0.525 108 G N -0.379 108.449 108.800 0.047 0.000 2.685 108 G HA2 -0.170 3.791 3.960 0.000 0.000 0.387 108 G HA3 -0.170 3.791 3.960 0.000 0.000 0.387 108 G C -0.009 174.899 174.900 0.014 0.000 1.324 108 G CA 0.029 45.177 45.100 0.080 0.000 0.878 108 G HN 0.386 nan 8.290 nan 0.000 0.527 109 Q N -0.776 118.952 119.800 -0.120 0.000 2.281 109 Q HA 0.294 4.634 4.340 0.000 0.000 0.215 109 Q C 1.638 177.437 176.000 -0.334 0.000 0.867 109 Q CA 0.551 56.179 55.803 -0.293 0.000 0.940 109 Q CB 0.602 29.090 28.738 -0.417 0.000 1.111 109 Q HN 0.695 nan 8.270 nan 0.000 0.513 110 Y N 0.568 120.865 120.300 -0.005 0.000 2.347 110 Y HA 0.132 4.682 4.550 0.000 0.000 0.294 110 Y C 0.990 176.891 175.900 0.001 0.000 1.117 110 Y CA -0.205 57.894 58.100 -0.001 0.000 1.184 110 Y CB 0.208 38.668 38.460 -0.001 0.000 1.047 110 Y HN -0.124 nan 8.280 nan 0.000 0.546 111 R N 1.538 122.145 120.500 0.178 0.000 2.641 111 R HA 0.184 4.524 4.340 0.000 0.000 0.269 111 R C 0.510 176.847 176.300 0.061 0.000 1.074 111 R CA 0.065 56.227 56.100 0.103 0.000 1.133 111 R CB 0.533 30.886 30.300 0.088 0.000 1.029 111 R HN 0.182 nan 8.270 nan 0.000 0.488 112 S N 0.708 116.439 115.700 0.053 0.000 2.576 112 S HA 0.138 4.608 4.470 0.000 0.000 0.276 112 S C 1.316 175.936 174.600 0.032 0.000 1.339 112 S CA -0.268 57.954 58.200 0.036 0.000 1.039 112 S CB 1.669 64.891 63.200 0.037 0.000 0.902 112 S HN 0.706 nan 8.310 nan 0.000 0.516 113 A N 2.752 125.581 122.820 0.015 0.000 1.997 113 A HA -0.131 4.189 4.320 0.000 0.000 0.221 113 A C 2.338 179.938 177.584 0.027 0.000 1.172 113 A CA 2.183 54.226 52.037 0.009 0.000 0.645 113 A CB -1.584 17.409 19.000 -0.012 0.000 0.813 113 A HN 1.212 nan 8.150 nan 0.000 0.454 114 S N -0.255 115.462 115.700 0.029 0.000 2.414 114 S HA -0.078 4.392 4.470 0.000 0.000 0.227 114 S C 1.030 175.699 174.600 0.115 0.000 1.022 114 S CA 1.048 59.275 58.200 0.044 0.000 0.958 114 S CB -0.281 62.926 63.200 0.012 0.000 0.797 114 S HN 0.526 nan 8.310 nan 0.000 0.493 115 D N 1.794 122.255 120.400 0.101 0.000 2.340 115 D HA 0.076 4.717 4.640 0.000 0.000 0.220 115 D C 1.257 177.620 176.300 0.106 0.000 1.039 115 D CA 1.137 55.213 54.000 0.126 0.000 0.866 115 D CB 0.156 41.011 40.800 0.091 0.000 0.913 115 D HN 0.692 nan 8.370 nan 0.000 0.523 116 T N -3.137 111.470 114.554 0.088 0.000 3.231 116 T HA 0.440 4.790 4.350 0.000 0.000 0.292 116 T C 0.803 175.545 174.700 0.069 0.000 1.001 116 T CA -0.546 61.589 62.100 0.059 0.000 0.920 116 T CB 0.641 69.529 68.868 0.034 0.000 1.140 116 T HN -0.028 nan 8.240 nan 0.000 0.525 117 G N 1.060 109.934 108.800 0.122 0.000 2.568 117 G HA2 0.513 4.473 3.960 0.000 0.000 0.293 117 G HA3 0.513 4.473 3.960 0.000 0.000 0.293 117 G C -0.641 174.378 174.900 0.198 0.000 1.347 117 G CA -0.999 44.180 45.100 0.132 0.000 1.039 117 G HN 0.399 nan 8.290 nan 0.000 0.523 118 N N 0.293 119.110 118.700 0.196 0.000 2.457 118 N HA 0.133 4.874 4.740 0.000 0.000 0.250 118 N C -1.073 174.620 175.510 0.306 0.000 0.982 118 N CA -0.340 52.845 53.050 0.226 0.000 0.941 118 N CB 1.485 40.087 38.487 0.191 0.000 1.120 118 N HN 0.316 nan 8.380 nan 0.000 0.505 119 W N 1.408 122.726 121.300 0.030 0.000 2.216 119 W HA 0.121 4.781 4.660 0.000 0.000 0.326 119 W C 0.442 176.978 176.519 0.029 0.000 1.319 119 W CA -0.542 56.816 57.345 0.022 0.000 1.213 119 W CB 0.336 29.808 29.460 0.021 0.000 1.171 119 W HN 0.097 nan 8.180 nan 0.000 0.557 120 V N 5.641 125.662 119.914 0.178 0.000 2.353 120 V HA 0.068 4.188 4.120 0.000 0.000 0.264 120 V C 0.400 176.567 176.094 0.122 0.000 1.049 120 V CA -0.799 61.568 62.300 0.112 0.000 0.896 120 V CB -0.851 30.994 31.823 0.038 0.000 1.025 120 V HN 0.489 nan 8.190 nan 0.000 0.475 121 N N 2.451 121.237 118.700 0.143 0.000 2.294 121 N HA 0.083 4.823 4.740 0.000 0.000 0.248 121 N C 1.590 177.153 175.510 0.088 0.000 1.300 121 N CA 0.303 53.435 53.050 0.137 0.000 0.925 121 N CB 0.379 38.944 38.487 0.129 0.000 1.188 121 N HN 0.688 nan 8.380 nan 0.000 0.512 122 S N -0.039 115.710 115.700 0.081 0.000 2.383 122 S HA -0.224 4.247 4.470 0.000 0.000 0.229 122 S C 1.156 175.782 174.600 0.044 0.000 1.030 122 S CA 1.620 59.854 58.200 0.056 0.000 1.002 122 S CB -0.478 62.754 63.200 0.054 0.000 0.829 122 S HN 0.788 nan 8.310 nan 0.000 0.467 123 D N 0.936 121.364 120.400 0.047 0.000 2.363 123 D HA 0.203 4.843 4.640 0.000 0.000 0.226 123 D C 1.347 177.668 176.300 0.035 0.000 1.020 123 D CA 0.622 54.645 54.000 0.039 0.000 0.892 123 D CB -0.928 39.896 40.800 0.041 0.000 0.900 123 D HN 0.687 nan 8.370 nan 0.000 0.531 124 G N -0.072 108.751 108.800 0.038 0.000 2.136 124 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 124 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 124 G C 0.367 175.287 174.900 0.033 0.000 0.989 124 G CA 0.625 45.742 45.100 0.027 0.000 0.682 124 G HN 0.780 nan 8.290 nan 0.000 0.522 125 T N -1.402 113.183 114.554 0.052 0.000 2.938 125 T HA 0.806 5.156 4.350 0.000 0.000 0.285 125 T C 0.375 175.127 174.700 0.087 0.000 1.028 125 T CA -0.443 61.693 62.100 0.059 0.000 1.005 125 T CB 2.609 71.518 68.868 0.067 0.000 1.157 125 T HN 1.278 nan 8.240 nan 0.000 0.550 126 I N -1.869 118.754 120.570 0.088 0.000 2.797 126 I HA 0.782 4.952 4.170 0.000 0.000 0.307 126 I C -0.978 175.230 176.117 0.151 0.000 1.033 126 I CA -1.594 59.784 61.300 0.131 0.000 1.071 126 I CB 1.736 39.808 38.000 0.120 0.000 1.255 126 I HN 0.625 nan 8.210 nan 0.000 0.445 127 F N 4.335 124.319 119.950 0.056 0.000 2.411 127 F HA 0.508 5.035 4.527 0.000 0.000 0.350 127 F C -1.316 174.515 175.800 0.052 0.000 1.114 127 F CA -0.269 57.748 58.000 0.028 0.000 1.135 127 F CB 0.721 39.704 39.000 -0.028 0.000 1.120 127 F HN 0.478 nan 8.300 nan 0.000 0.495 128 Y N 7.907 127.615 120.300 -0.986 0.000 2.409 128 Y HA 0.491 5.041 4.550 0.000 0.000 0.343 128 Y C -2.373 172.861 175.900 -1.109 0.000 0.973 128 Y CA -2.820 54.824 58.100 -0.761 0.000 1.064 128 Y CB 1.511 39.744 38.460 -0.379 0.000 1.207 128 Y HN 0.491 nan 8.280 nan 0.000 0.452 129 P HA -0.074 nan 4.420 nan 0.000 0.266 129 P C -0.587 176.209 177.300 -0.840 0.000 1.186 129 P CA 1.122 63.607 63.100 -1.025 0.000 0.767 129 P CB 0.314 31.224 31.700 -1.316 0.000 0.820 130 Y N -0.643 119.413 120.300 -0.407 0.000 2.769 130 Y HA -0.320 4.230 4.550 0.001 0.000 0.487 130 Y C 1.820 177.378 175.900 -0.570 0.000 1.131 130 Y CA 1.656 59.331 58.100 -0.707 0.000 2.888 130 Y CB -2.646 35.111 38.460 -1.171 0.000 0.920 130 Y HN 0.480 nan 8.280 nan 0.000 0.553 131 I N -1.882 118.561 120.570 -0.212 0.000 3.030 131 I HA 0.527 4.697 4.170 0.000 0.000 0.270 131 I C 1.625 177.702 176.117 -0.068 0.000 1.211 131 I CA 1.087 62.377 61.300 -0.016 0.000 1.479 131 I CB -0.060 37.980 38.000 0.067 0.000 1.105 131 I HN 0.685 nan 8.210 nan 0.000 0.447 132 G N 2.075 110.709 108.800 -0.277 0.000 2.503 132 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 132 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 132 G C -0.470 174.292 174.900 -0.230 0.000 1.179 132 G CA -0.160 44.802 45.100 -0.230 0.000 0.944 132 G HN 0.409 nan 8.290 nan 0.000 0.580 133 K N 0.086 120.496 120.400 0.015 0.000 2.276 133 K HA 0.551 4.871 4.320 0.000 0.000 0.283 133 K C -0.346 176.261 176.600 0.012 0.000 1.044 133 K CA -0.323 55.994 56.287 0.050 0.000 0.944 133 K CB 1.801 34.368 32.500 0.110 0.000 1.012 133 K HN 0.429 nan 8.250 nan 0.000 0.472 134 V N 3.066 122.984 119.914 0.007 0.000 2.540 134 V HA 0.127 4.248 4.120 0.000 0.000 0.302 134 V C -0.395 175.705 176.094 0.010 0.000 1.035 134 V CA -0.921 61.376 62.300 -0.004 0.000 0.873 134 V CB 1.615 33.417 31.823 -0.034 0.000 0.992 134 V HN 0.657 nan 8.190 nan 0.000 0.428 135 Q N 2.858 122.662 119.800 0.006 0.000 2.288 135 Q HA 0.411 4.751 4.340 0.000 0.000 0.258 135 Q C 0.244 176.242 176.000 -0.003 0.000 0.957 135 Q CA 0.241 56.048 55.803 0.007 0.000 0.919 135 Q CB 1.504 30.246 28.738 0.006 0.000 1.185 135 Q HN 0.753 nan 8.270 nan 0.000 0.408 136 V N 0.852 120.765 119.914 -0.002 0.000 3.350 136 V HA 0.585 4.705 4.120 0.000 0.000 0.246 136 V C 0.624 176.706 176.094 -0.020 0.000 1.363 136 V CA 0.177 62.471 62.300 -0.011 0.000 1.162 136 V CB -0.514 31.306 31.823 -0.005 0.000 0.947 136 V HN 0.678 nan 8.190 nan 0.000 0.454 137 A N 1.283 124.093 122.820 -0.017 0.000 2.548 137 A HA 0.496 4.817 4.320 0.000 0.000 0.247 137 A C 1.621 179.176 177.584 -0.047 0.000 1.067 137 A CA 1.045 53.061 52.037 -0.035 0.000 0.757 137 A CB -0.808 18.177 19.000 -0.025 0.000 0.996 137 A HN 2.185 nan 8.150 nan 0.000 0.504 138 G N 1.827 110.580 108.800 -0.078 0.000 2.175 138 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 138 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 138 G C 0.311 175.165 174.900 -0.077 0.000 0.982 138 G CA 0.702 45.753 45.100 -0.081 0.000 0.641 138 G HN 0.827 nan 8.290 nan 0.000 0.527 139 K N 0.669 121.029 120.400 -0.067 0.000 2.168 139 K HA 0.640 4.960 4.320 0.000 0.000 0.239 139 K C 0.640 177.214 176.600 -0.044 0.000 0.999 139 K CA 0.057 56.316 56.287 -0.047 0.000 0.900 139 K CB 1.159 33.642 32.500 -0.029 0.000 1.111 139 K HN 0.286 nan 8.250 nan 0.000 0.452 140 T N -2.616 111.926 114.554 -0.020 0.000 2.943 140 T HA 0.162 4.512 4.350 0.000 0.000 0.284 140 T C 1.416 176.131 174.700 0.026 0.000 1.015 140 T CA -0.852 61.255 62.100 0.012 0.000 1.042 140 T CB 1.227 70.101 68.868 0.010 0.000 1.055 140 T HN 0.350 nan 8.240 nan 0.000 0.500 141 V N -0.060 119.888 119.914 0.056 0.000 2.490 141 V HA -0.118 4.003 4.120 0.000 0.000 0.250 141 V C 2.378 178.487 176.094 0.024 0.000 1.061 141 V CA 1.841 64.165 62.300 0.040 0.000 1.064 141 V CB -1.692 30.166 31.823 0.057 0.000 0.670 141 V HN 0.870 nan 8.190 nan 0.000 0.461 142 S N -0.015 115.702 115.700 0.028 0.000 2.356 142 S HA -0.252 4.218 4.470 0.000 0.000 0.223 142 S C 2.006 176.610 174.600 0.006 0.000 1.032 142 S CA 2.079 60.291 58.200 0.020 0.000 1.005 142 S CB -0.399 62.814 63.200 0.021 0.000 0.867 142 S HN 0.741 nan 8.310 nan 0.000 0.449 143 Q N 0.416 120.217 119.800 0.002 0.000 2.002 143 Q HA -0.105 4.236 4.340 0.000 0.000 0.204 143 Q C 2.345 178.336 176.000 -0.015 0.000 0.988 143 Q CA 1.707 57.506 55.803 -0.007 0.000 0.843 143 Q CB -0.432 28.300 28.738 -0.010 0.000 0.908 143 Q HN 0.355 nan 8.270 nan 0.000 0.420 144 V N 0.970 120.873 119.914 -0.019 0.000 2.324 144 V HA -0.334 3.786 4.120 0.000 0.000 0.250 144 V C 2.318 178.382 176.094 -0.050 0.000 1.060 144 V CA 2.264 64.542 62.300 -0.037 0.000 1.042 144 V CB -0.740 31.060 31.823 -0.039 0.000 0.650 144 V HN 0.372 nan 8.190 nan 0.000 0.450 145 R N -0.128 120.353 120.500 -0.032 0.000 2.091 145 R HA -0.206 4.134 4.340 0.000 0.000 0.238 145 R C 2.380 178.665 176.300 -0.024 0.000 1.136 145 R CA 1.731 57.814 56.100 -0.028 0.000 0.959 145 R CB -0.203 30.100 30.300 0.005 0.000 0.856 145 R HN 0.547 nan 8.270 nan 0.000 0.437 146 Q N 0.586 120.377 119.800 -0.015 0.000 2.046 146 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 146 Q C 1.751 177.740 176.000 -0.018 0.000 0.975 146 Q CA 1.569 57.365 55.803 -0.010 0.000 0.836 146 Q CB -0.511 28.223 28.738 -0.006 0.000 0.896 146 Q HN 0.425 nan 8.270 nan 0.000 0.428 147 D N 0.893 121.278 120.400 -0.026 0.000 2.104 147 D HA -0.112 4.528 4.640 0.000 0.000 0.194 147 D C 1.936 178.212 176.300 -0.040 0.000 0.994 147 D CA 0.907 54.890 54.000 -0.027 0.000 0.830 147 D CB -0.163 40.619 40.800 -0.030 0.000 0.959 147 D HN 0.209 nan 8.370 nan 0.000 0.452 148 I N -0.020 120.502 120.570 -0.079 0.000 2.315 148 I HA -0.214 3.956 4.170 0.000 0.000 0.248 148 I C 2.257 178.336 176.117 -0.065 0.000 1.117 148 I CA 1.006 62.231 61.300 -0.126 0.000 1.404 148 I CB -0.508 37.325 38.000 -0.278 0.000 1.071 148 I HN 0.032 nan 8.210 nan 0.000 0.419 149 T N 0.851 115.382 114.554 -0.038 0.000 2.622 149 T HA -0.182 4.168 4.350 0.000 0.000 0.266 149 T C 2.134 176.844 174.700 0.016 0.000 1.047 149 T CA 2.111 64.211 62.100 0.000 0.000 1.159 149 T CB -0.396 68.478 68.868 0.009 0.000 0.863 149 T HN 0.509 nan 8.240 nan 0.000 0.422 150 S N 2.309 118.015 115.700 0.010 0.000 2.359 150 S HA -0.193 4.277 4.470 0.000 0.000 0.223 150 S C 2.056 176.675 174.600 0.031 0.000 1.039 150 S CA 1.113 59.322 58.200 0.015 0.000 1.042 150 S CB -0.541 62.664 63.200 0.008 0.000 0.915 150 S HN 0.433 nan 8.310 nan 0.000 0.439 151 R N 0.369 120.893 120.500 0.041 0.000 2.120 151 R HA 0.110 4.450 4.340 0.000 0.000 0.234 151 R C 2.059 178.454 176.300 0.158 0.000 1.123 151 R CA 0.969 57.119 56.100 0.083 0.000 0.975 151 R CB -0.498 29.847 30.300 0.075 0.000 0.866 151 R HN 0.276 nan 8.270 nan 0.000 0.446 152 L N 0.512 121.817 121.223 0.136 0.000 2.478 152 L HA -0.024 4.316 4.340 0.000 0.000 0.223 152 L C 1.526 178.496 176.870 0.168 0.000 1.140 152 L CA 1.670 56.635 54.840 0.207 0.000 0.842 152 L CB -0.338 41.798 42.059 0.130 0.000 0.953 152 L HN 0.060 nan 8.230 nan 0.000 0.452 153 T N -1.663 112.942 114.554 0.085 0.000 2.915 153 T HA -0.162 4.189 4.350 0.000 0.000 0.269 153 T C 1.787 176.474 174.700 -0.022 0.000 1.071 153 T CA 1.615 63.734 62.100 0.031 0.000 1.132 153 T CB -0.251 68.623 68.868 0.011 0.000 0.878 153 T HN 0.576 nan 8.240 nan 0.000 0.479 154 T N -0.485 114.021 114.554 -0.079 0.000 3.055 154 T HA -0.015 4.335 4.350 0.000 0.000 0.265 154 T C 1.413 175.839 174.700 -0.457 0.000 1.111 154 T CA 0.638 62.561 62.100 -0.295 0.000 1.118 154 T CB -0.341 68.265 68.868 -0.438 0.000 0.909 154 T HN 0.516 nan 8.240 nan 0.000 0.501 155 Y N 1.064 121.337 120.300 -0.045 0.000 2.559 155 Y HA 0.495 5.046 4.550 0.001 0.000 0.279 155 Y C 1.061 176.889 175.900 -0.119 0.000 1.117 155 Y CA -0.943 57.085 58.100 -0.119 0.000 1.263 155 Y CB 0.492 38.832 38.460 -0.201 0.000 1.230 155 Y HN 0.336 nan 8.280 nan 0.000 0.528 156 I N -0.414 120.196 120.570 0.066 0.000 2.530 156 I HA 0.468 4.639 4.170 0.000 0.000 0.297 156 I C -0.576 175.561 176.117 0.034 0.000 1.011 156 I CA -1.053 60.255 61.300 0.014 0.000 1.107 156 I CB 2.336 40.269 38.000 -0.112 0.000 1.285 156 I HN -0.019 nan 8.210 nan 0.000 0.436 157 E N 4.651 124.882 120.200 0.052 0.000 2.257 157 E HA 0.176 4.526 4.350 0.000 0.000 0.278 157 E C -0.084 176.553 176.600 0.062 0.000 1.049 157 E CA -0.071 56.356 56.400 0.045 0.000 0.876 157 E CB 0.610 30.335 29.700 0.041 0.000 1.035 157 E HN 0.801 nan 8.360 nan 0.000 0.419 158 S N 3.926 119.653 115.700 0.045 0.000 3.625 158 S HA -0.092 4.379 4.470 0.000 0.000 0.426 158 S C -2.513 172.129 174.600 0.071 0.000 0.884 158 S CA -0.106 58.122 58.200 0.047 0.000 1.322 158 S CB -0.796 62.427 63.200 0.039 0.000 0.905 158 S HN 0.557 nan 8.310 nan 0.000 0.586 159 P HA 0.315 nan 4.420 nan 0.000 0.276 159 P C -0.622 176.744 177.300 0.109 0.000 1.243 159 P CA -0.177 62.979 63.100 0.093 0.000 0.768 159 P CB 0.559 32.298 31.700 0.066 0.000 0.856 160 Q N 2.303 122.209 119.800 0.176 0.000 2.398 160 Q HA 0.406 4.747 4.340 0.000 0.000 0.251 160 Q C -0.523 175.694 176.000 0.361 0.000 0.999 160 Q CA -0.485 55.440 55.803 0.202 0.000 0.874 160 Q CB 1.340 30.177 28.738 0.164 0.000 1.215 160 Q HN 0.194 nan 8.270 nan 0.000 0.470 161 V N 2.043 122.116 119.914 0.265 0.000 2.680 161 V HA 0.494 4.614 4.120 0.000 0.000 0.309 161 V C -0.497 175.764 176.094 0.278 0.000 1.052 161 V CA -0.724 61.716 62.300 0.234 0.000 0.908 161 V CB 2.442 34.303 31.823 0.064 0.000 1.001 161 V HN 0.594 nan 8.190 nan 0.000 0.431 162 D N 1.711 122.263 120.400 0.253 0.000 2.523 162 D HA 0.792 5.433 4.640 0.000 0.000 0.236 162 D C -1.581 174.747 176.300 0.046 0.000 1.094 162 D CA -0.256 53.865 54.000 0.201 0.000 0.942 162 D CB 2.535 43.550 40.800 0.359 0.000 1.447 162 D HN 0.294 nan 8.370 nan 0.000 0.479 163 V N 1.249 121.185 119.914 0.035 0.000 2.817 163 V HA 0.624 4.744 4.120 0.000 0.000 0.303 163 V C -0.502 175.596 176.094 0.006 0.000 1.151 163 V CA -0.621 61.673 62.300 -0.009 0.000 0.929 163 V CB 1.521 33.324 31.823 -0.033 0.000 1.030 163 V HN 0.781 nan 8.190 nan 0.000 0.427 164 S N 4.339 120.027 115.700 -0.019 0.000 2.794 164 S HA 0.770 5.240 4.470 0.000 0.000 0.299 164 S C -1.163 173.375 174.600 -0.103 0.000 1.179 164 S CA -0.952 57.232 58.200 -0.027 0.000 0.838 164 S CB 2.085 65.281 63.200 -0.005 0.000 1.206 164 S HN 0.404 nan 8.310 nan 0.000 0.523 165 I N 1.783 122.228 120.570 -0.209 0.000 2.306 165 I HA 0.401 4.572 4.170 0.000 0.000 0.288 165 I C 1.294 177.163 176.117 -0.413 0.000 1.036 165 I CA -0.645 60.379 61.300 -0.460 0.000 1.221 165 I CB 0.263 37.578 38.000 -1.141 0.000 1.385 165 I HN 0.963 nan 8.210 nan 0.000 0.472 166 A N 5.353 128.023 122.820 -0.250 0.000 2.015 166 A HA 0.357 4.677 4.320 0.000 0.000 0.219 166 A C 1.082 178.563 177.584 -0.172 0.000 1.163 166 A CA 1.154 53.099 52.037 -0.154 0.000 0.646 166 A CB 0.120 19.077 19.000 -0.072 0.000 0.806 166 A HN 0.783 nan 8.150 nan 0.000 0.448 167 A N -1.105 121.549 122.820 -0.277 0.000 2.466 167 A HA 0.605 4.926 4.320 0.000 0.000 0.284 167 A C -1.149 176.263 177.584 -0.286 0.000 1.049 167 A CA -0.534 51.382 52.037 -0.202 0.000 0.760 167 A CB 0.304 19.218 19.000 -0.144 0.000 1.274 167 A HN 0.176 nan 8.150 nan 0.000 0.412 168 F N 2.362 122.260 119.950 -0.087 0.000 2.423 168 F HA 0.394 4.921 4.527 0.000 0.000 0.356 168 F C 1.488 177.259 175.800 -0.049 0.000 1.170 168 F CA 0.151 58.102 58.000 -0.081 0.000 1.163 168 F CB 0.918 39.825 39.000 -0.155 0.000 1.318 168 F HN 0.721 nan 8.300 nan 0.000 0.569 169 R N 0.108 120.649 120.500 0.069 0.000 2.369 169 R HA 0.010 4.350 4.340 0.000 0.000 0.210 169 R C 2.090 178.403 176.300 0.021 0.000 0.881 169 R CA 0.816 56.922 56.100 0.009 0.000 1.031 169 R CB 0.406 30.642 30.300 -0.106 0.000 1.184 169 R HN 0.595 nan 8.270 nan 0.000 0.581 170 S N 0.442 116.165 115.700 0.039 0.000 2.377 170 S HA -0.028 4.443 4.470 0.000 0.000 0.223 170 S C 0.804 175.341 174.600 -0.104 0.000 1.030 170 S CA 0.352 58.539 58.200 -0.023 0.000 0.970 170 S CB 0.115 63.297 63.200 -0.031 0.000 0.830 170 S HN 0.142 nan 8.310 nan 0.000 0.473 171 Q N 1.273 121.068 119.800 -0.008 0.000 2.337 171 Q HA 0.693 5.033 4.340 0.000 0.000 0.266 171 Q C -0.953 175.170 176.000 0.206 0.000 1.023 171 Q CA -0.712 55.074 55.803 -0.027 0.000 0.829 171 Q CB 2.151 30.895 28.738 0.010 0.000 1.306 171 Q HN 0.555 nan 8.270 nan 0.000 0.449 172 K N -0.934 119.695 120.400 0.382 0.000 2.607 172 K HA 0.720 5.040 4.320 0.000 0.000 0.287 172 K C -1.604 174.879 176.600 -0.194 0.000 0.996 172 K CA -0.807 55.505 56.287 0.042 0.000 0.876 172 K CB 1.274 33.749 32.500 -0.042 0.000 1.496 172 K HN 0.333 nan 8.250 nan 0.000 0.415 173 V N 1.110 120.826 119.914 -0.329 0.000 2.962 173 V HA 0.422 4.542 4.120 0.000 0.000 0.313 173 V C -1.587 174.213 176.094 -0.491 0.000 1.099 173 V CA -0.900 61.171 62.300 -0.382 0.000 0.971 173 V CB 1.657 33.402 31.823 -0.130 0.000 1.028 173 V HN 0.691 nan 8.190 nan 0.000 0.430 174 Y N 1.826 122.147 120.300 0.037 0.000 2.385 174 Y HA 0.538 5.089 4.550 0.001 0.000 0.341 174 Y C 0.123 176.058 175.900 0.059 0.000 0.965 174 Y CA -0.918 57.208 58.100 0.044 0.000 1.180 174 Y CB 1.364 39.847 38.460 0.038 0.000 1.139 174 Y HN 0.298 nan 8.280 nan 0.000 0.502 175 V N 4.380 124.391 119.914 0.161 0.000 2.270 175 V HA 0.321 4.442 4.120 0.000 0.000 0.263 175 V C 0.095 176.271 176.094 0.138 0.000 1.066 175 V CA -0.577 61.796 62.300 0.123 0.000 0.857 175 V CB -0.168 31.692 31.823 0.062 0.000 1.099 175 V HN 0.884 nan 8.190 nan 0.000 0.476 176 T N 0.672 115.339 114.554 0.188 0.000 2.949 176 T HA 0.973 5.323 4.350 0.000 0.000 0.287 176 T C 0.379 175.193 174.700 0.191 0.000 1.034 176 T CA -0.070 62.153 62.100 0.205 0.000 1.018 176 T CB 2.256 71.276 68.868 0.252 0.000 1.135 176 T HN 1.342 nan 8.240 nan 0.000 0.532 177 G N 0.558 109.450 108.800 0.154 0.000 2.378 177 G HA2 -0.032 3.929 3.960 0.000 0.000 0.198 177 G HA3 -0.032 3.929 3.960 0.000 0.000 0.198 177 G C -0.917 173.931 174.900 -0.086 0.000 1.223 177 G CA -0.689 44.357 45.100 -0.091 0.000 1.088 177 G HN 0.722 nan 8.290 nan 0.000 0.530 178 E N 1.170 121.265 120.200 -0.176 0.000 2.325 178 E HA 0.361 4.711 4.350 0.000 0.000 0.295 178 E C 0.804 177.361 176.600 -0.073 0.000 1.461 178 E CA 0.286 56.627 56.400 -0.099 0.000 1.698 178 E CB 0.231 29.865 29.700 -0.109 0.000 1.496 178 E HN 1.029 nan 8.360 nan 0.000 0.474 179 V N -2.924 116.962 119.914 -0.046 0.000 2.850 179 V HA 0.652 4.773 4.120 0.000 0.000 0.315 179 V C 1.481 177.565 176.094 -0.017 0.000 1.064 179 V CA -0.452 61.832 62.300 -0.027 0.000 0.979 179 V CB 1.624 33.440 31.823 -0.012 0.000 1.039 179 V HN 0.178 nan 8.190 nan 0.000 0.452 180 A N 2.659 125.468 122.820 -0.017 0.000 1.884 180 A HA -0.158 4.162 4.320 0.000 0.000 0.219 180 A C 0.980 178.563 177.584 -0.003 0.000 1.197 180 A CA 2.280 54.309 52.037 -0.013 0.000 0.637 180 A CB -1.110 17.881 19.000 -0.015 0.000 0.827 180 A HN 1.015 nan 8.150 nan 0.000 0.450 181 N N -0.351 118.350 118.700 0.003 0.000 2.623 181 N HA 0.404 5.145 4.740 0.000 0.000 0.256 181 N C -1.247 174.277 175.510 0.023 0.000 1.045 181 N CA -0.255 52.803 53.050 0.012 0.000 0.863 181 N CB 1.824 40.316 38.487 0.009 0.000 1.182 181 N HN 0.184 nan 8.380 nan 0.000 0.523 182 S N 1.070 116.790 115.700 0.033 0.000 2.576 182 S HA 0.768 5.238 4.470 0.000 0.000 0.276 182 S C 0.800 175.437 174.600 0.062 0.000 1.339 182 S CA -0.361 57.871 58.200 0.054 0.000 1.039 182 S CB 1.283 64.522 63.200 0.065 0.000 0.902 182 S HN 0.757 nan 8.310 nan 0.000 0.516 183 G N 1.255 110.105 108.800 0.084 0.000 2.337 183 G HA2 0.215 4.175 3.960 0.000 0.000 0.298 183 G HA3 0.215 4.175 3.960 0.000 0.000 0.298 183 G C -1.823 173.140 174.900 0.105 0.000 1.335 183 G CA -1.128 44.028 45.100 0.093 0.000 0.875 183 G HN 0.556 nan 8.290 nan 0.000 0.579 184 K N 0.037 120.499 120.400 0.104 0.000 2.168 184 K HA 0.510 4.830 4.320 0.000 0.000 0.258 184 K C -0.266 176.332 176.600 -0.003 0.000 1.010 184 K CA -0.066 56.249 56.287 0.046 0.000 0.929 184 K CB 0.749 33.283 32.500 0.057 0.000 0.998 184 K HN 0.513 nan 8.250 nan 0.000 0.479 185 Q N 0.551 120.318 119.800 -0.055 0.000 2.263 185 Q HA 0.330 4.670 4.340 0.000 0.000 0.266 185 Q C -1.265 174.695 176.000 -0.068 0.000 1.002 185 Q CA -0.751 55.021 55.803 -0.052 0.000 0.790 185 Q CB 2.204 30.911 28.738 -0.052 0.000 1.272 185 Q HN 0.723 nan 8.270 nan 0.000 0.435 186 A N 3.390 126.176 122.820 -0.057 0.000 2.498 186 A HA 0.207 4.528 4.320 0.000 0.000 0.239 186 A C 0.130 177.650 177.584 -0.106 0.000 1.068 186 A CA -0.150 51.856 52.037 -0.051 0.000 0.766 186 A CB 0.152 19.130 19.000 -0.037 0.000 1.003 186 A HN 0.613 nan 8.150 nan 0.000 0.497 187 I N 3.405 123.962 120.570 -0.022 0.000 2.436 187 I HA 0.175 4.346 4.170 0.000 0.000 0.289 187 I C 1.231 177.227 176.117 -0.201 0.000 1.083 187 I CA 0.768 62.070 61.300 0.003 0.000 1.372 187 I CB -0.153 37.966 38.000 0.198 0.000 1.408 187 I HN 0.912 nan 8.210 nan 0.000 0.516 188 T N 2.865 117.124 114.554 -0.493 0.000 2.678 188 T HA 0.281 4.632 4.350 0.000 0.000 0.260 188 T C 1.013 175.320 174.700 -0.654 0.000 0.932 188 T CA -0.688 60.585 62.100 -1.378 0.000 1.043 188 T CB 0.935 68.845 68.868 -1.597 0.000 1.413 188 T HN 0.539 nan 8.240 nan 0.000 0.568 189 N N 0.011 118.350 118.700 -0.602 0.000 2.461 189 N HA 0.080 4.820 4.740 0.000 0.000 0.188 189 N C 0.130 175.725 175.510 0.142 0.000 1.134 189 N CA 0.031 53.103 53.050 0.035 0.000 0.878 189 N CB -0.202 38.359 38.487 0.122 0.000 0.972 189 N HN 0.647 nan 8.380 nan 0.000 0.456 190 I N 1.166 121.673 120.570 -0.106 0.000 2.404 190 I HA 0.351 4.521 4.170 0.000 0.000 0.293 190 I C -2.365 173.462 176.117 -0.483 0.000 0.992 190 I CA -2.416 58.753 61.300 -0.218 0.000 1.149 190 I CB 1.889 39.768 38.000 -0.203 0.000 1.315 190 I HN -0.303 nan 8.210 nan 0.000 0.446 191 P HA 0.085 nan 4.420 nan 0.000 0.268 191 P C -0.943 176.067 177.300 -0.484 0.000 1.208 191 P CA -0.177 62.337 63.100 -0.977 0.000 0.777 191 P CB 0.574 31.823 31.700 -0.751 0.000 0.875 192 L N 2.599 123.589 121.223 -0.388 0.000 2.406 192 L HA 0.460 4.800 4.340 0.000 0.000 0.270 192 L C -0.155 176.599 176.870 -0.193 0.000 0.982 192 L CA -0.023 54.675 54.840 -0.237 0.000 0.843 192 L CB 1.083 43.030 42.059 -0.186 0.000 1.225 192 L HN 0.465 nan 8.230 nan 0.000 0.412 193 T N 0.617 115.083 114.554 -0.147 0.000 2.937 193 T HA 0.452 4.802 4.350 0.000 0.000 0.283 193 T C 1.348 176.019 174.700 -0.049 0.000 1.012 193 T CA -0.346 61.697 62.100 -0.096 0.000 0.997 193 T CB 1.289 70.101 68.868 -0.092 0.000 1.136 193 T HN 0.203 nan 8.240 nan 0.000 0.551 194 V N 0.881 120.795 119.914 -0.001 0.000 2.278 194 V HA -0.226 3.894 4.120 0.000 0.000 0.251 194 V C 2.798 178.893 176.094 0.002 0.000 1.062 194 V CA 1.971 64.284 62.300 0.021 0.000 1.038 194 V CB -0.948 30.919 31.823 0.073 0.000 0.646 194 V HN 0.788 nan 8.190 nan 0.000 0.447 195 M N -0.599 118.994 119.600 -0.012 0.000 2.117 195 M HA -0.167 4.313 4.480 0.000 0.000 0.262 195 M C 2.075 178.356 176.300 -0.031 0.000 1.065 195 M CA 1.768 57.056 55.300 -0.019 0.000 1.114 195 M CB -1.213 31.369 32.600 -0.031 0.000 1.361 195 M HN 0.450 nan 8.290 nan 0.000 0.408 196 D N 0.237 120.605 120.400 -0.052 0.000 2.097 196 D HA -0.097 4.543 4.640 0.000 0.000 0.195 196 D C 1.874 178.144 176.300 -0.050 0.000 0.989 196 D CA 1.666 55.628 54.000 -0.065 0.000 0.827 196 D CB -0.070 40.670 40.800 -0.100 0.000 0.966 196 D HN 0.329 nan 8.370 nan 0.000 0.456 197 A N 1.064 123.859 122.820 -0.042 0.000 1.969 197 A HA -0.110 4.211 4.320 0.000 0.000 0.218 197 A C 2.211 179.789 177.584 -0.011 0.000 1.169 197 A CA 0.687 52.707 52.037 -0.028 0.000 0.635 197 A CB -0.326 18.662 19.000 -0.019 0.000 0.810 197 A HN 0.112 nan 8.150 nan 0.000 0.445 198 I N 0.587 121.155 120.570 -0.004 0.000 2.286 198 I HA -0.188 3.983 4.170 0.000 0.000 0.245 198 I C 2.008 178.124 176.117 -0.001 0.000 1.104 198 I CA 1.165 62.469 61.300 0.006 0.000 1.397 198 I CB -1.562 36.451 38.000 0.022 0.000 1.072 198 I HN 0.415 nan 8.210 nan 0.000 0.417 199 N N 1.117 119.811 118.700 -0.008 0.000 2.171 199 N HA -0.076 4.665 4.740 0.000 0.000 0.184 199 N C 1.857 177.357 175.510 -0.017 0.000 1.021 199 N CA 1.377 54.420 53.050 -0.013 0.000 0.854 199 N CB 0.101 38.577 38.487 -0.019 0.000 0.994 199 N HN 0.270 nan 8.380 nan 0.000 0.426 200 A N 1.006 123.812 122.820 -0.023 0.000 2.125 200 A HA 0.061 4.382 4.320 0.000 0.000 0.219 200 A C 2.037 179.613 177.584 -0.014 0.000 1.156 200 A CA 1.397 53.419 52.037 -0.024 0.000 0.671 200 A CB -0.276 18.702 19.000 -0.037 0.000 0.794 200 A HN 0.332 nan 8.150 nan 0.000 0.459 201 A N -1.938 120.877 122.820 -0.009 0.000 2.251 201 A HA 0.435 4.755 4.320 0.000 0.000 0.209 201 A C 1.695 179.276 177.584 -0.004 0.000 1.187 201 A CA 1.080 53.116 52.037 -0.001 0.000 0.823 201 A CB -0.741 18.262 19.000 0.005 0.000 0.846 201 A HN 1.779 nan 8.150 nan 0.000 0.486 202 G N -2.471 106.324 108.800 -0.008 0.000 2.157 202 G HA2 0.260 4.221 3.960 0.000 0.000 0.239 202 G HA3 0.260 4.221 3.960 0.000 0.000 0.239 202 G C 1.330 176.222 174.900 -0.014 0.000 0.982 202 G CA 0.421 45.514 45.100 -0.011 0.000 0.650 202 G HN 2.421 nan 8.290 nan 0.000 0.527 203 G N -1.480 107.313 108.800 -0.011 0.000 2.610 203 G HA2 0.175 4.135 3.960 0.000 0.000 0.304 203 G HA3 0.175 4.135 3.960 0.000 0.000 0.304 203 G C -0.203 174.686 174.900 -0.019 0.000 1.309 203 G CA -0.335 44.758 45.100 -0.013 0.000 0.906 203 G HN 1.210 nan 8.290 nan 0.000 0.521 204 L N 0.641 121.846 121.223 -0.029 0.000 2.375 204 L HA 0.649 4.989 4.340 0.000 0.000 0.271 204 L C 1.373 178.202 176.870 -0.069 0.000 1.107 204 L CA -0.248 54.564 54.840 -0.046 0.000 0.806 204 L CB 1.116 43.143 42.059 -0.054 0.000 1.146 204 L HN 1.178 nan 8.230 nan 0.000 0.447 205 A N 1.716 124.494 122.820 -0.069 0.000 2.280 205 A HA 0.572 4.892 4.320 0.000 0.000 0.268 205 A C 1.133 178.658 177.584 -0.099 0.000 1.111 205 A CA 0.376 52.371 52.037 -0.071 0.000 0.814 205 A CB 0.377 19.344 19.000 -0.055 0.000 1.093 205 A HN 0.925 nan 8.150 nan 0.000 0.498 206 A N 0.433 123.199 122.820 -0.090 0.000 1.834 206 A HA -0.099 4.221 4.320 0.000 0.000 0.216 206 A C 0.933 178.441 177.584 -0.126 0.000 1.203 206 A CA 1.922 53.893 52.037 -0.109 0.000 0.621 206 A CB -0.983 17.968 19.000 -0.083 0.000 0.841 206 A HN 0.919 nan 8.150 nan 0.000 0.446 207 D N -0.082 120.262 120.400 -0.093 0.000 2.896 207 D HA 0.506 5.146 4.640 0.000 0.000 0.240 207 D C -0.271 175.982 176.300 -0.079 0.000 1.193 207 D CA 0.394 54.342 54.000 -0.086 0.000 0.983 207 D CB -0.191 40.572 40.800 -0.061 0.000 1.074 207 D HN 0.403 nan 8.370 nan 0.000 0.496 208 A N 0.867 123.627 122.820 -0.101 0.000 2.288 208 A HA 0.358 4.679 4.320 0.000 0.000 0.320 208 A C -0.100 177.481 177.584 -0.004 0.000 1.217 208 A CA -0.923 51.071 52.037 -0.072 0.000 0.840 208 A CB 0.924 19.877 19.000 -0.079 0.000 1.179 208 A HN 0.201 nan 8.150 nan 0.000 0.504 209 D N 3.856 124.271 120.400 0.025 0.000 2.600 209 D HA 0.002 4.642 4.640 0.000 0.000 0.226 209 D C 1.085 177.509 176.300 0.207 0.000 1.119 209 D CA -0.496 53.571 54.000 0.111 0.000 1.051 209 D CB -0.090 40.739 40.800 0.048 0.000 1.106 209 D HN 0.619 nan 8.370 nan 0.000 0.491 210 W N 2.668 123.939 121.300 -0.049 0.000 2.721 210 W HA -0.014 4.647 4.660 0.001 0.000 0.245 210 W C 0.702 177.227 176.519 0.010 0.000 1.276 210 W CA -0.072 57.259 57.345 -0.023 0.000 1.342 210 W CB -0.897 28.561 29.460 -0.005 0.000 1.135 210 W HN 0.224 nan 8.180 nan 0.000 0.654 211 R N 0.588 121.045 120.500 -0.071 0.000 2.246 211 R HA 0.038 4.379 4.340 0.000 0.000 0.199 211 R C 0.455 176.715 176.300 -0.067 0.000 0.984 211 R CA 0.651 56.629 56.100 -0.204 0.000 1.015 211 R CB -0.101 30.079 30.300 -0.201 0.000 0.930 211 R HN 0.038 nan 8.270 nan 0.000 0.475 212 N N 0.429 119.128 118.700 -0.001 0.000 2.553 212 N HA 0.108 4.848 4.740 0.000 0.000 0.298 212 N C -0.864 174.668 175.510 0.036 0.000 1.596 212 N CA -0.074 52.988 53.050 0.020 0.000 0.910 212 N CB 1.494 40.003 38.487 0.036 0.000 1.336 212 N HN -0.141 nan 8.380 nan 0.000 0.497 213 V N 1.041 120.970 119.914 0.026 0.000 2.740 213 V HA 0.129 4.250 4.120 0.000 0.000 0.303 213 V C 0.620 176.748 176.094 0.056 0.000 1.054 213 V CA -0.168 62.149 62.300 0.028 0.000 1.106 213 V CB 1.518 33.358 31.823 0.027 0.000 0.957 213 V HN -0.006 nan 8.190 nan 0.000 0.486 214 V N 5.881 125.856 119.914 0.101 0.000 2.326 214 V HA 0.332 4.453 4.120 0.000 0.000 0.281 214 V C -0.376 175.781 176.094 0.106 0.000 1.015 214 V CA -0.473 61.901 62.300 0.122 0.000 0.823 214 V CB 1.287 33.236 31.823 0.209 0.000 1.009 214 V HN 0.641 nan 8.190 nan 0.000 0.436 215 L N 5.358 126.604 121.223 0.038 0.000 2.257 215 L HA 0.602 4.942 4.340 0.000 0.000 0.290 215 L C 0.407 177.303 176.870 0.043 0.000 1.044 215 L CA 0.696 55.552 54.840 0.026 0.000 0.810 215 L CB 1.434 43.453 42.059 -0.067 0.000 1.193 215 L HN 0.646 nan 8.230 nan 0.000 0.425 216 T N 4.452 119.054 114.554 0.080 0.000 2.910 216 T HA 0.267 4.617 4.350 0.000 0.000 0.323 216 T C -0.905 173.870 174.700 0.125 0.000 1.091 216 T CA -0.047 62.099 62.100 0.077 0.000 0.960 216 T CB -0.381 68.522 68.868 0.058 0.000 1.024 216 T HN 0.581 nan 8.240 nan 0.000 0.509 217 H N 3.102 122.175 119.070 0.005 0.000 2.539 217 H HA 0.344 4.901 4.556 0.000 0.000 0.332 217 H C 0.325 175.646 175.328 -0.012 0.000 1.031 217 H CA -0.735 55.320 56.048 0.011 0.000 1.206 217 H CB 0.191 29.967 29.762 0.024 0.000 1.446 217 H HN 0.704 nan 8.280 nan 0.000 0.496 218 N N 3.876 122.322 118.700 -0.424 0.000 2.696 218 N HA -0.201 4.540 4.740 0.000 0.000 0.256 218 N C 0.154 175.554 175.510 -0.184 0.000 1.031 218 N CA 0.453 53.285 53.050 -0.364 0.000 0.730 218 N CB -0.810 37.342 38.487 -0.558 0.000 0.894 218 N HN 1.155 nan 8.380 nan 0.000 0.544 219 G N 0.761 109.501 108.800 -0.100 0.000 2.386 219 G HA2 -0.324 3.636 3.960 0.000 0.000 0.295 219 G HA3 -0.324 3.636 3.960 0.000 0.000 0.295 219 G C -0.242 174.627 174.900 -0.051 0.000 0.979 219 G CA 1.085 46.149 45.100 -0.060 0.000 1.193 219 G HN 0.630 nan 8.290 nan 0.000 0.508 220 K N 0.534 120.913 120.400 -0.035 0.000 2.656 220 K HA 0.260 4.580 4.320 0.000 0.000 0.253 220 K C -0.759 175.843 176.600 0.005 0.000 1.002 220 K CA -0.973 55.304 56.287 -0.017 0.000 0.880 220 K CB 1.095 33.581 32.500 -0.023 0.000 1.232 220 K HN 0.065 nan 8.250 nan 0.000 0.456 221 D N 2.462 122.865 120.400 0.005 0.000 2.525 221 D HA 0.038 4.678 4.640 0.000 0.000 0.235 221 D C -0.589 175.714 176.300 0.005 0.000 1.137 221 D CA 0.988 54.995 54.000 0.012 0.000 0.868 221 D CB 1.092 41.900 40.800 0.013 0.000 1.180 221 D HN 0.406 nan 8.370 nan 0.000 0.465 222 T N 2.284 116.836 114.554 -0.004 0.000 2.991 222 T HA 0.239 4.590 4.350 0.000 0.000 0.303 222 T C 0.044 174.731 174.700 -0.023 0.000 1.015 222 T CA -0.808 61.272 62.100 -0.034 0.000 1.007 222 T CB 2.054 70.848 68.868 -0.123 0.000 1.034 222 T HN 0.141 nan 8.240 nan 0.000 0.446 223 K N 2.656 123.055 120.400 -0.001 0.000 2.144 223 K HA 0.683 5.004 4.320 0.000 0.000 0.270 223 K C -0.926 175.684 176.600 0.018 0.000 1.005 223 K CA -0.585 55.710 56.287 0.014 0.000 0.932 223 K CB 0.652 33.163 32.500 0.019 0.000 1.021 223 K HN 0.523 nan 8.250 nan 0.000 0.462 224 I N 2.036 122.619 120.570 0.021 0.000 2.534 224 I HA 0.050 4.221 4.170 0.000 0.000 0.286 224 I C -0.780 175.336 176.117 -0.001 0.000 1.094 224 I CA -0.552 60.770 61.300 0.037 0.000 1.055 224 I CB 2.100 40.130 38.000 0.050 0.000 1.225 224 I HN 0.474 nan 8.210 nan 0.000 0.435 225 S N 6.638 122.320 115.700 -0.030 0.000 2.410 225 S HA 0.445 4.915 4.470 0.000 0.000 0.304 225 S C 0.868 175.378 174.600 -0.149 0.000 1.095 225 S CA -0.596 57.539 58.200 -0.109 0.000 1.089 225 S CB 0.580 63.720 63.200 -0.100 0.000 0.968 225 S HN 0.631 nan 8.310 nan 0.000 0.480 226 L N 4.589 125.711 121.223 -0.168 0.000 2.395 226 L HA 0.036 4.376 4.340 0.000 0.000 0.218 226 L C 2.018 178.686 176.870 -0.336 0.000 1.130 226 L CA 0.652 55.432 54.840 -0.100 0.000 0.826 226 L CB -0.568 41.580 42.059 0.148 0.000 0.941 226 L HN 0.802 nan 8.230 nan 0.000 0.451 227 Y N 1.472 121.155 120.300 -1.029 0.000 2.089 227 Y HA -0.302 4.248 4.550 0.001 0.000 0.282 227 Y C 2.541 178.167 175.900 -0.457 0.000 1.139 227 Y CA 1.459 58.859 58.100 -1.167 0.000 1.123 227 Y CB -0.447 37.260 38.460 -1.254 0.000 0.980 227 Y HN 0.067 nan 8.280 nan 0.000 0.493 228 A N 0.786 123.281 122.820 -0.541 0.000 1.908 228 A HA -0.184 4.136 4.320 0.000 0.000 0.218 228 A C 2.468 179.858 177.584 -0.324 0.000 1.181 228 A CA 1.895 53.660 52.037 -0.454 0.000 0.627 228 A CB -1.265 17.611 19.000 -0.207 0.000 0.818 228 A HN 0.648 nan 8.150 nan 0.000 0.445 229 L N -1.144 119.945 121.223 -0.224 0.000 1.961 229 L HA -0.157 4.183 4.340 0.000 0.000 0.209 229 L C 2.865 179.661 176.870 -0.122 0.000 1.075 229 L CA 1.873 56.630 54.840 -0.137 0.000 0.749 229 L CB -0.272 41.742 42.059 -0.075 0.000 0.890 229 L HN 0.437 nan 8.230 nan 0.000 0.433 230 M N -1.353 118.197 119.600 -0.082 0.000 2.200 230 M HA -0.208 4.273 4.480 0.000 0.000 0.265 230 M C 2.176 178.461 176.300 -0.026 0.000 1.066 230 M CA 1.582 56.878 55.300 -0.007 0.000 1.127 230 M CB -0.283 32.385 32.600 0.113 0.000 1.379 230 M HN 0.343 nan 8.290 nan 0.000 0.420 231 Q N 0.279 120.020 119.800 -0.099 0.000 2.204 231 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 231 Q C 1.575 177.441 176.000 -0.222 0.000 0.946 231 Q CA 0.794 56.533 55.803 -0.106 0.000 0.859 231 Q CB 0.505 29.227 28.738 -0.028 0.000 0.946 231 Q HN 0.166 nan 8.270 nan 0.000 0.474 232 K N -1.183 118.995 120.400 -0.370 0.000 2.348 232 K HA 0.243 4.563 4.320 0.000 0.000 0.194 232 K C 0.870 177.359 176.600 -0.186 0.000 1.052 232 K CA 0.850 56.953 56.287 -0.307 0.000 1.004 232 K CB 1.011 33.252 32.500 -0.432 0.000 0.873 232 K HN 0.301 nan 8.250 nan 0.000 0.523 233 G N 2.639 111.339 108.800 -0.165 0.000 2.130 233 G HA2 -0.219 3.742 3.960 0.000 0.000 0.216 233 G HA3 -0.219 3.742 3.960 0.000 0.000 0.216 233 G C -0.615 174.221 174.900 -0.106 0.000 0.999 233 G CA 0.119 45.153 45.100 -0.111 0.000 0.686 233 G HN 0.288 nan 8.290 nan 0.000 0.515 234 D N 0.753 121.076 120.400 -0.129 0.000 2.453 234 D HA 0.383 5.023 4.640 0.000 0.000 0.223 234 D C 1.779 178.020 176.300 -0.100 0.000 1.183 234 D CA -0.572 53.363 54.000 -0.109 0.000 0.933 234 D CB -0.158 40.571 40.800 -0.119 0.000 1.038 234 D HN 0.249 nan 8.370 nan 0.000 0.513 235 L N 2.476 123.645 121.223 -0.090 0.000 2.650 235 L HA -0.010 4.330 4.340 0.000 0.000 0.235 235 L C 1.961 178.757 176.870 -0.123 0.000 1.149 235 L CA 0.197 54.979 54.840 -0.097 0.000 0.887 235 L CB -0.332 41.677 42.059 -0.083 0.000 1.021 235 L HN 0.317 nan 8.230 nan 0.000 0.441 236 T N -0.595 113.893 114.554 -0.112 0.000 2.915 236 T HA -0.125 4.225 4.350 0.000 0.000 0.269 236 T C 1.833 176.435 174.700 -0.164 0.000 1.071 236 T CA 1.082 63.107 62.100 -0.124 0.000 1.132 236 T CB -0.025 68.799 68.868 -0.074 0.000 0.878 236 T HN 0.335 nan 8.240 nan 0.000 0.479 237 Q N 0.877 120.609 119.800 -0.112 0.000 2.451 237 Q HA 0.172 4.512 4.340 0.000 0.000 0.206 237 Q C 0.616 176.586 176.000 -0.051 0.000 0.947 237 Q CA 0.163 55.947 55.803 -0.031 0.000 0.937 237 Q CB -0.198 28.528 28.738 -0.021 0.000 1.025 237 Q HN 0.340 nan 8.270 nan 0.000 0.511 238 N N 0.732 119.309 118.700 -0.204 0.000 2.498 238 N HA 0.159 4.899 4.740 0.000 0.000 0.287 238 N C -1.395 173.887 175.510 -0.381 0.000 1.097 238 N CA -0.050 52.906 53.050 -0.157 0.000 0.973 238 N CB 0.571 38.991 38.487 -0.111 0.000 1.153 238 N HN -0.023 nan 8.380 nan 0.000 0.472 239 H N 0.433 119.487 119.070 -0.027 0.000 2.894 239 H HA 0.365 4.922 4.556 0.000 0.000 0.367 239 H C -0.927 174.370 175.328 -0.052 0.000 1.144 239 H CA -0.787 55.250 56.048 -0.019 0.000 1.180 239 H CB 1.371 31.133 29.762 -0.001 0.000 1.758 239 H HN 0.365 nan 8.280 nan 0.000 0.541 240 L N 3.077 124.332 121.223 0.053 0.000 2.416 240 L HA 0.272 4.613 4.340 0.000 0.000 0.272 240 L C -1.062 175.724 176.870 -0.141 0.000 1.161 240 L CA 0.106 54.886 54.840 -0.100 0.000 0.845 240 L CB 0.114 42.080 42.059 -0.155 0.000 1.119 240 L HN 0.508 nan 8.230 nan 0.000 0.464 241 L N 5.898 126.987 121.223 -0.224 0.000 2.307 241 L HA 0.410 4.750 4.340 0.000 0.000 0.282 241 L C -0.821 175.873 176.870 -0.292 0.000 1.051 241 L CA -0.565 54.186 54.840 -0.148 0.000 0.804 241 L CB 0.958 42.974 42.059 -0.073 0.000 1.197 241 L HN 0.572 nan 8.230 nan 0.000 0.431 242 Y N -0.110 120.183 120.300 -0.013 0.000 2.631 242 Y HA 0.300 4.850 4.550 0.000 0.000 0.328 242 Y C 0.535 176.507 175.900 0.121 0.000 1.118 242 Y CA -0.749 57.402 58.100 0.085 0.000 1.206 242 Y CB 0.933 39.462 38.460 0.116 0.000 1.337 242 Y HN 0.455 nan 8.280 nan 0.000 0.515 243 H N 0.381 119.590 119.070 0.232 0.000 2.964 243 H HA 0.190 4.747 4.556 0.000 0.000 0.328 243 H C 0.909 176.322 175.328 0.142 0.000 1.030 243 H CA 1.612 57.737 56.048 0.130 0.000 1.445 243 H CB 0.327 30.157 29.762 0.113 0.000 1.449 243 H HN 0.934 nan 8.280 nan 0.000 0.581 244 G N 4.490 112.977 108.800 -0.522 0.000 2.254 244 G HA2 -0.256 3.704 3.960 0.000 0.000 0.225 244 G HA3 -0.256 3.704 3.960 0.000 0.000 0.225 244 G C 0.027 174.925 174.900 -0.002 0.000 1.003 244 G CA 0.151 45.053 45.100 -0.330 0.000 0.622 244 G HN 0.672 nan 8.290 nan 0.000 0.507 245 D N 0.760 121.190 120.400 0.050 0.000 2.443 245 D HA 0.410 5.050 4.640 0.000 0.000 0.234 245 D C 0.882 177.274 176.300 0.154 0.000 1.172 245 D CA 0.642 54.721 54.000 0.132 0.000 0.878 245 D CB 0.585 41.469 40.800 0.141 0.000 1.204 245 D HN 0.464 nan 8.370 nan 0.000 0.453 246 I N 1.500 122.172 120.570 0.169 0.000 2.436 246 I HA 0.228 4.398 4.170 0.000 0.000 0.289 246 I C -0.710 175.504 176.117 0.160 0.000 1.010 246 I CA -0.997 60.422 61.300 0.199 0.000 1.098 246 I CB 1.697 39.796 38.000 0.166 0.000 1.266 246 I HN 0.010 nan 8.210 nan 0.000 0.434 247 L N 7.452 128.777 121.223 0.169 0.000 2.324 247 L HA 0.490 4.830 4.340 0.000 0.000 0.274 247 L C -1.318 175.674 176.870 0.202 0.000 1.012 247 L CA -0.220 54.707 54.840 0.145 0.000 0.859 247 L CB 0.882 42.995 42.059 0.090 0.000 1.224 247 L HN 0.394 nan 8.230 nan 0.000 0.429 248 F N 5.965 125.945 119.950 0.049 0.000 2.427 248 F HA 0.655 5.182 4.527 0.000 0.000 0.346 248 F C -0.667 175.162 175.800 0.048 0.000 1.120 248 F CA -0.822 57.206 58.000 0.046 0.000 1.033 248 F CB 1.028 40.051 39.000 0.039 0.000 1.126 248 F HN 0.294 nan 8.300 nan 0.000 0.462 249 I N 8.770 128.910 120.570 -0.716 0.000 2.330 249 I HA 0.362 4.532 4.170 0.000 0.000 0.286 249 I C -2.274 173.270 176.117 -0.956 0.000 1.025 249 I CA -2.377 58.574 61.300 -0.582 0.000 1.197 249 I CB 0.788 38.635 38.000 -0.255 0.000 1.358 249 I HN 0.424 nan 8.210 nan 0.000 0.467 250 P HA 0.169 nan 4.420 nan 0.000 0.270 250 P C -0.351 176.848 177.300 -0.168 0.000 1.223 250 P CA -0.319 62.559 63.100 -0.369 0.000 0.785 250 P CB 0.507 32.192 31.700 -0.025 0.000 0.923 251 S N 0.804 116.476 115.700 -0.046 0.000 2.669 251 S HA 0.170 4.640 4.470 0.000 0.000 0.270 251 S C 0.959 175.556 174.600 -0.005 0.000 1.225 251 S CA -0.549 57.638 58.200 -0.022 0.000 0.991 251 S CB 0.068 63.274 63.200 0.010 0.000 0.987 251 S HN 0.510 nan 8.310 nan 0.000 0.552 252 N N -0.094 118.595 118.700 -0.019 0.000 2.515 252 N HA -0.028 4.713 4.740 0.000 0.000 0.191 252 N C 0.118 175.604 175.510 -0.041 0.000 1.182 252 N CA 0.299 53.331 53.050 -0.030 0.000 0.879 252 N CB -0.569 37.890 38.487 -0.046 0.000 0.984 252 N HN 0.517 nan 8.380 nan 0.000 0.453 253 D N 1.091 121.484 120.400 -0.011 0.000 2.182 253 D HA -0.155 4.485 4.640 0.000 0.000 0.201 253 D C 0.257 176.547 176.300 -0.016 0.000 0.986 253 D CA 1.271 55.270 54.000 -0.002 0.000 0.847 253 D CB -0.170 40.654 40.800 0.039 0.000 0.942 253 D HN 0.631 nan 8.370 nan 0.000 0.467 254 D N -0.665 119.734 120.400 -0.002 0.000 2.427 254 D HA 0.023 4.664 4.640 0.000 0.000 0.224 254 D C 0.388 176.612 176.300 -0.126 0.000 1.157 254 D CA -0.124 53.875 54.000 -0.002 0.000 0.828 254 D CB -0.586 40.291 40.800 0.128 0.000 0.974 254 D HN 0.158 nan 8.370 nan 0.000 0.498 255 L N 0.614 121.736 121.223 -0.168 0.000 2.956 255 L HA 0.250 4.590 4.340 0.000 0.000 0.232 255 L C 0.160 176.832 176.870 -0.329 0.000 1.291 255 L CA -0.459 54.258 54.840 -0.205 0.000 1.122 255 L CB 0.128 42.118 42.059 -0.114 0.000 1.461 255 L HN -0.195 nan 8.230 nan 0.000 0.470 256 K N 1.157 121.205 120.400 -0.586 0.000 2.144 256 K HA 0.614 4.934 4.320 0.000 0.000 0.270 256 K C -0.534 175.597 176.600 -0.783 0.000 1.005 256 K CA -0.472 55.373 56.287 -0.737 0.000 0.932 256 K CB 2.893 34.801 32.500 -0.986 0.000 1.021 256 K HN -0.060 nan 8.250 nan 0.000 0.462 257 V N 3.905 123.351 119.914 -0.779 0.000 2.711 257 V HA 0.348 4.468 4.120 0.000 0.000 0.304 257 V C -1.308 174.441 176.094 -0.576 0.000 1.097 257 V CA -0.905 61.043 62.300 -0.586 0.000 0.906 257 V CB 1.299 32.967 31.823 -0.259 0.000 1.015 257 V HN 0.509 nan 8.190 nan 0.000 0.427 258 F N 3.729 123.706 119.950 0.045 0.000 2.427 258 F HA 0.678 5.205 4.527 0.000 0.000 0.346 258 F C 0.112 175.963 175.800 0.085 0.000 1.120 258 F CA -1.069 56.971 58.000 0.066 0.000 1.033 258 F CB 1.799 40.852 39.000 0.089 0.000 1.126 258 F HN 0.167 nan 8.300 nan 0.000 0.462 259 V N 5.190 125.243 119.914 0.231 0.000 2.326 259 V HA 0.489 4.609 4.120 0.000 0.000 0.281 259 V C -0.065 176.127 176.094 0.164 0.000 1.015 259 V CA -0.545 61.856 62.300 0.169 0.000 0.823 259 V CB 0.778 32.658 31.823 0.096 0.000 1.009 259 V HN 0.790 nan 8.190 nan 0.000 0.436 260 M N 2.865 122.582 119.600 0.196 0.000 2.690 260 M HA 0.887 5.367 4.480 0.000 0.000 0.302 260 M C 0.760 177.139 176.300 0.131 0.000 1.234 260 M CA 0.018 55.432 55.300 0.190 0.000 0.853 260 M CB 2.470 35.215 32.600 0.241 0.000 1.748 260 M HN 0.833 nan 8.290 nan 0.000 0.469 261 G N 1.097 109.943 108.800 0.077 0.000 2.594 261 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 261 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 261 G C -0.843 173.971 174.900 -0.144 0.000 1.163 261 G CA -0.538 44.465 45.100 -0.162 0.000 1.074 261 G HN 0.646 nan 8.290 nan 0.000 0.589 262 E N 1.082 121.136 120.200 -0.244 0.000 2.110 262 E HA 0.486 4.836 4.350 0.000 0.000 0.300 262 E C 0.306 176.855 176.600 -0.085 0.000 1.278 262 E CA 0.338 56.664 56.400 -0.122 0.000 1.365 262 E CB 0.122 29.752 29.700 -0.116 0.000 1.283 262 E HN 1.278 nan 8.360 nan 0.000 0.490 263 V N -0.977 118.907 119.914 -0.051 0.000 2.876 263 V HA 0.662 4.782 4.120 0.000 0.000 0.312 263 V C 1.504 177.593 176.094 -0.008 0.000 1.085 263 V CA -0.485 61.799 62.300 -0.026 0.000 0.945 263 V CB 1.454 33.268 31.823 -0.015 0.000 1.017 263 V HN 0.263 nan 8.190 nan 0.000 0.428 264 G N 1.236 110.033 108.800 -0.005 0.000 2.545 264 G HA2 -0.231 3.729 3.960 0.000 0.000 0.222 264 G HA3 -0.231 3.729 3.960 0.000 0.000 0.222 264 G C 0.610 175.514 174.900 0.007 0.000 1.126 264 G CA 1.625 46.725 45.100 0.001 0.000 0.754 264 G HN 0.876 nan 8.290 nan 0.000 0.583 265 K N -0.206 120.201 120.400 0.012 0.000 2.656 265 K HA 0.241 4.561 4.320 0.000 0.000 0.253 265 K C -0.836 175.783 176.600 0.032 0.000 1.002 265 K CA -0.380 55.919 56.287 0.021 0.000 0.880 265 K CB 1.153 33.664 32.500 0.019 0.000 1.232 265 K HN 0.129 nan 8.250 nan 0.000 0.456 266 Q N 1.883 121.707 119.800 0.041 0.000 2.271 266 Q HA 0.183 4.523 4.340 0.000 0.000 0.273 266 Q C -0.727 175.317 176.000 0.074 0.000 1.051 266 Q CA 0.379 56.220 55.803 0.063 0.000 0.901 266 Q CB 1.174 29.953 28.738 0.068 0.000 1.174 266 Q HN 0.417 nan 8.270 nan 0.000 0.385 267 S N 1.074 116.830 115.700 0.093 0.000 2.599 267 S HA 0.482 4.952 4.470 0.000 0.000 0.287 267 S C -0.732 173.958 174.600 0.150 0.000 1.105 267 S CA -0.758 57.498 58.200 0.094 0.000 0.899 267 S CB 2.133 65.368 63.200 0.057 0.000 1.100 267 S HN 0.450 nan 8.310 nan 0.000 0.482 268 T N 2.477 117.119 114.554 0.148 0.000 2.795 268 T HA 0.607 4.957 4.350 0.000 0.000 0.282 268 T C -0.511 174.197 174.700 0.014 0.000 0.980 268 T CA -0.354 61.848 62.100 0.169 0.000 1.012 268 T CB 0.203 69.219 68.868 0.247 0.000 0.936 268 T HN 0.304 nan 8.240 nan 0.000 0.457 269 L N 2.538 123.699 121.223 -0.103 0.000 2.303 269 L HA 0.651 4.991 4.340 0.000 0.000 0.266 269 L C 0.022 176.785 176.870 -0.177 0.000 1.011 269 L CA -1.150 53.622 54.840 -0.114 0.000 0.818 269 L CB 1.876 43.877 42.059 -0.096 0.000 1.326 269 L HN 0.360 nan 8.230 nan 0.000 0.435 270 K N 1.999 122.321 120.400 -0.129 0.000 2.426 270 K HA 0.515 4.835 4.320 0.000 0.000 0.254 270 K C -1.099 175.435 176.600 -0.111 0.000 0.936 270 K CA -0.630 55.575 56.287 -0.136 0.000 0.801 270 K CB 2.459 34.900 32.500 -0.098 0.000 1.139 270 K HN 0.519 nan 8.250 nan 0.000 0.424 271 M N 3.158 122.687 119.600 -0.119 0.000 2.238 271 M HA -0.034 4.446 4.480 0.000 0.000 0.350 271 M C 0.599 176.861 176.300 -0.064 0.000 1.321 271 M CA 0.124 55.371 55.300 -0.089 0.000 1.097 271 M CB 0.066 32.612 32.600 -0.089 0.000 1.713 271 M HN 0.650 nan 8.290 nan 0.000 0.455 272 D N 2.890 123.256 120.400 -0.057 0.000 2.403 272 D HA 0.110 4.750 4.640 0.000 0.000 0.278 272 D C 0.732 177.014 176.300 -0.030 0.000 1.230 272 D CA -0.150 53.815 54.000 -0.059 0.000 1.062 272 D CB 0.398 41.158 40.800 -0.066 0.000 1.119 272 D HN 0.465 nan 8.370 nan 0.000 0.557 273 R N -1.183 119.277 120.500 -0.067 0.000 2.189 273 R HA -0.019 4.321 4.340 0.000 0.000 0.223 273 R C 1.891 178.310 176.300 0.198 0.000 1.092 273 R CA 1.271 57.368 56.100 -0.005 0.000 0.989 273 R CB -0.139 29.911 30.300 -0.418 0.000 0.876 273 R HN 0.574 nan 8.270 nan 0.000 0.457 274 S N -1.111 114.621 115.700 0.053 0.000 2.575 274 S HA 0.254 4.724 4.470 0.000 0.000 0.215 274 S C 1.030 175.598 174.600 -0.053 0.000 0.966 274 S CA 0.006 58.212 58.200 0.010 0.000 0.911 274 S CB 0.485 63.682 63.200 -0.005 0.000 0.780 274 S HN 0.499 nan 8.310 nan 0.000 0.514 275 G N 1.027 109.804 108.800 -0.037 0.000 2.527 275 G HA2 -0.157 3.804 3.960 0.000 0.000 0.227 275 G HA3 -0.157 3.804 3.960 0.000 0.000 0.227 275 G C -0.661 174.198 174.900 -0.068 0.000 1.291 275 G CA -0.128 44.930 45.100 -0.070 0.000 0.904 275 G HN 0.781 nan 8.290 nan 0.000 0.577 276 M N 0.858 120.409 119.600 -0.081 0.000 2.322 276 M HA 0.566 5.047 4.480 0.000 0.000 0.285 276 M C 0.175 176.437 176.300 -0.063 0.000 1.119 276 M CA 0.027 55.288 55.300 -0.065 0.000 0.953 276 M CB 2.111 34.671 32.600 -0.066 0.000 1.701 276 M HN 1.405 nan 8.290 nan 0.000 0.479 277 T N 0.878 115.412 114.554 -0.034 0.000 2.934 277 T HA 0.353 4.704 4.350 0.000 0.000 0.283 277 T C 0.768 175.493 174.700 0.042 0.000 1.005 277 T CA -0.959 61.138 62.100 -0.005 0.000 1.041 277 T CB 1.376 70.246 68.868 0.004 0.000 1.042 277 T HN 0.714 nan 8.240 nan 0.000 0.505 278 L N 1.898 123.194 121.223 0.120 0.000 2.051 278 L HA -0.038 4.303 4.340 0.000 0.000 0.214 278 L C 2.716 179.621 176.870 0.059 0.000 1.076 278 L CA 2.605 57.523 54.840 0.131 0.000 0.758 278 L CB -1.505 40.658 42.059 0.172 0.000 0.890 278 L HN 0.949 nan 8.230 nan 0.000 0.433 279 A N -0.919 121.927 122.820 0.043 0.000 1.908 279 A HA -0.300 4.020 4.320 0.000 0.000 0.218 279 A C 2.347 179.938 177.584 0.012 0.000 1.181 279 A CA 1.925 53.974 52.037 0.019 0.000 0.627 279 A CB -0.761 18.248 19.000 0.014 0.000 0.818 279 A HN 0.664 nan 8.150 nan 0.000 0.445 280 E N -0.267 119.939 120.200 0.009 0.000 2.106 280 E HA -0.057 4.293 4.350 0.000 0.000 0.192 280 E C 2.094 178.695 176.600 0.001 0.000 0.984 280 E CA 0.905 57.304 56.400 -0.001 0.000 0.806 280 E CB -0.269 29.424 29.700 -0.011 0.000 0.750 280 E HN 0.532 nan 8.360 nan 0.000 0.458 281 A N 1.009 123.835 122.820 0.010 0.000 1.908 281 A HA -0.181 4.140 4.320 0.000 0.000 0.218 281 A C 2.154 179.749 177.584 0.019 0.000 1.181 281 A CA 1.367 53.413 52.037 0.016 0.000 0.627 281 A CB -0.655 18.367 19.000 0.037 0.000 0.818 281 A HN 0.308 nan 8.150 nan 0.000 0.445 282 L N -0.917 120.317 121.223 0.018 0.000 2.005 282 L HA -0.059 4.281 4.340 0.000 0.000 0.207 282 L C 2.892 179.764 176.870 0.004 0.000 1.072 282 L CA 1.138 55.984 54.840 0.010 0.000 0.744 282 L CB -0.958 41.103 42.059 0.003 0.000 0.895 282 L HN 0.455 nan 8.230 nan 0.000 0.433 283 G N -0.170 108.631 108.800 0.002 0.000 2.442 283 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 283 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 283 G C 1.381 176.280 174.900 -0.002 0.000 1.141 283 G CA 0.800 45.899 45.100 -0.002 0.000 0.763 283 G HN 0.306 nan 8.290 nan 0.000 0.554 284 N N 0.996 119.695 118.700 -0.001 0.000 2.331 284 N HA 0.015 4.755 4.740 0.000 0.000 0.180 284 N C 1.994 177.507 175.510 0.004 0.000 1.019 284 N CA 0.919 53.968 53.050 -0.003 0.000 0.881 284 N CB -0.231 38.251 38.487 -0.008 0.000 0.972 284 N HN 0.298 nan 8.380 nan 0.000 0.435 285 A N 0.444 123.270 122.820 0.009 0.000 2.327 285 A HA 0.116 4.437 4.320 0.000 0.000 0.228 285 A C 0.231 177.820 177.584 0.008 0.000 1.275 285 A CA -0.060 51.986 52.037 0.014 0.000 0.875 285 A CB -0.471 18.542 19.000 0.021 0.000 0.925 285 A HN 0.294 nan 8.150 nan 0.000 0.493 286 E N -2.109 118.093 120.200 0.004 0.000 2.868 286 E HA -0.173 4.177 4.350 0.000 0.000 0.278 286 E C 0.630 177.229 176.600 -0.002 0.000 1.009 286 E CA 0.509 56.910 56.400 0.001 0.000 0.856 286 E CB -2.061 27.641 29.700 0.002 0.000 1.428 286 E HN 1.876 nan 8.360 nan 0.000 0.423 287 G N -0.321 108.477 108.800 -0.003 0.000 2.781 287 G HA2 -0.262 3.699 3.960 0.000 0.000 0.683 287 G HA3 -0.262 3.699 3.960 0.000 0.000 0.683 287 G C -0.090 174.804 174.900 -0.011 0.000 1.390 287 G CA -0.430 44.666 45.100 -0.006 0.000 0.850 287 G HN 0.252 nan 8.290 nan 0.000 0.557 288 I N 0.861 121.421 120.570 -0.017 0.000 2.587 288 I HA 0.172 4.342 4.170 0.000 0.000 0.284 288 I C 1.529 177.632 176.117 -0.022 0.000 1.134 288 I CA 0.294 61.579 61.300 -0.026 0.000 1.410 288 I CB 1.063 39.045 38.000 -0.030 0.000 1.392 288 I HN 0.581 nan 8.210 nan 0.000 0.545 289 S N 6.048 121.733 115.700 -0.024 0.000 2.973 289 S HA -0.084 4.386 4.470 0.000 0.000 0.357 289 S C 1.284 175.874 174.600 -0.016 0.000 1.159 289 S CA -0.254 57.935 58.200 -0.018 0.000 1.423 289 S CB -0.062 63.126 63.200 -0.019 0.000 1.115 289 S HN 0.494 nan 8.310 nan 0.000 0.563 290 Q N 2.899 122.692 119.800 -0.012 0.000 2.541 290 Q HA -0.055 4.285 4.340 0.000 0.000 0.215 290 Q C 0.621 176.616 176.000 -0.008 0.000 0.977 290 Q CA 0.927 56.724 55.803 -0.010 0.000 0.934 290 Q CB 0.131 28.864 28.738 -0.008 0.000 0.988 290 Q HN 0.747 nan 8.270 nan 0.000 0.521 291 E N -1.523 118.674 120.200 -0.006 0.000 2.562 291 E HA 0.178 4.528 4.350 0.000 0.000 0.214 291 E C 0.760 177.358 176.600 -0.002 0.000 0.979 291 E CA 0.176 56.574 56.400 -0.003 0.000 1.002 291 E CB 0.655 30.354 29.700 -0.002 0.000 1.048 291 E HN 0.187 nan 8.360 nan 0.000 0.488 292 M N -0.720 118.877 119.600 -0.005 0.000 2.204 292 M HA 0.135 4.615 4.480 0.000 0.000 0.407 292 M C -0.061 176.236 176.300 -0.004 0.000 0.920 292 M CA -0.142 55.157 55.300 -0.002 0.000 1.037 292 M CB 1.184 33.783 32.600 -0.001 0.000 2.010 292 M HN -0.041 nan 8.290 nan 0.000 0.674 293 S N 0.501 116.195 115.700 -0.010 0.000 2.523 293 S HA 0.282 4.753 4.470 0.000 0.000 0.275 293 S C -0.284 174.313 174.600 -0.005 0.000 1.281 293 S CA -0.490 57.700 58.200 -0.017 0.000 1.050 293 S CB 1.060 64.244 63.200 -0.026 0.000 0.937 293 S HN 0.188 nan 8.310 nan 0.000 0.492 294 D N 2.670 123.073 120.400 0.005 0.000 2.470 294 D HA 0.412 5.052 4.640 0.000 0.000 0.226 294 D C 1.204 177.510 176.300 0.009 0.000 1.196 294 D CA -0.185 53.828 54.000 0.021 0.000 0.979 294 D CB 0.357 41.189 40.800 0.054 0.000 1.059 294 D HN 0.663 nan 8.370 nan 0.000 0.515 295 A N 2.637 125.453 122.820 -0.007 0.000 2.076 295 A HA -0.165 4.155 4.320 0.000 0.000 0.220 295 A C 1.906 179.465 177.584 -0.040 0.000 1.160 295 A CA 1.769 53.791 52.037 -0.026 0.000 0.653 295 A CB -0.668 18.318 19.000 -0.024 0.000 0.801 295 A HN 0.572 nan 8.150 nan 0.000 0.455 296 T N -3.211 111.330 114.554 -0.022 0.000 3.361 296 T HA 0.352 4.703 4.350 0.000 0.000 0.251 296 T C 0.696 175.364 174.700 -0.053 0.000 1.131 296 T CA 0.544 62.622 62.100 -0.037 0.000 1.001 296 T CB -0.213 68.654 68.868 -0.003 0.000 1.003 296 T HN 0.581 nan 8.240 nan 0.000 0.558 297 G N 1.234 110.008 108.800 -0.043 0.000 4.566 297 G HA2 0.555 4.516 3.960 0.000 0.000 0.307 297 G HA3 0.555 4.516 3.960 0.000 0.000 0.307 297 G C -0.474 174.391 174.900 -0.057 0.000 1.383 297 G CA -0.664 44.455 45.100 0.032 0.000 0.910 297 G HN 0.561 nan 8.290 nan 0.000 0.538 298 I N 1.134 121.498 120.570 -0.344 0.000 2.355 298 I HA 0.506 4.676 4.170 0.000 0.000 0.288 298 I C -0.850 175.030 176.117 -0.395 0.000 0.999 298 I CA -0.711 60.461 61.300 -0.214 0.000 1.163 298 I CB 1.376 39.280 38.000 -0.160 0.000 1.316 298 I HN 0.081 nan 8.210 nan 0.000 0.454 299 F N 5.167 125.182 119.950 0.109 0.000 2.546 299 F HA 0.580 5.108 4.527 0.000 0.000 0.320 299 F C -0.144 175.757 175.800 0.170 0.000 1.076 299 F CA -0.948 57.140 58.000 0.147 0.000 0.928 299 F CB 2.104 41.226 39.000 0.203 0.000 1.189 299 F HN -0.056 nan 8.300 nan 0.000 0.465 300 V N 3.530 123.675 119.914 0.385 0.000 2.357 300 V HA 0.298 4.418 4.120 0.000 0.000 0.281 300 V C -0.774 175.594 176.094 0.457 0.000 1.015 300 V CA -0.782 61.751 62.300 0.387 0.000 0.827 300 V CB 1.414 33.456 31.823 0.364 0.000 1.018 300 V HN 0.512 nan 8.190 nan 0.000 0.432 301 V N 5.657 125.782 119.914 0.352 0.000 2.353 301 V HA 0.421 4.542 4.120 0.000 0.000 0.264 301 V C 0.399 176.661 176.094 0.280 0.000 1.049 301 V CA -0.403 62.064 62.300 0.279 0.000 0.896 301 V CB 0.734 32.671 31.823 0.190 0.000 1.025 301 V HN 0.817 nan 8.190 nan 0.000 0.475 302 R N 4.414 125.097 120.500 0.304 0.000 2.288 302 R HA 0.334 4.674 4.340 0.000 0.000 0.326 302 R C 0.127 176.543 176.300 0.194 0.000 0.959 302 R CA -0.469 55.793 56.100 0.271 0.000 0.834 302 R CB 0.933 31.444 30.300 0.353 0.000 1.157 302 R HN 0.833 nan 8.270 nan 0.000 0.470 303 Q N 3.612 123.506 119.800 0.157 0.000 2.386 303 Q HA 0.007 4.348 4.340 0.000 0.000 0.282 303 Q C -1.167 174.889 176.000 0.093 0.000 1.050 303 Q CA 0.199 56.065 55.803 0.105 0.000 0.918 303 Q CB 0.748 29.534 28.738 0.081 0.000 1.266 303 Q HN 0.525 nan 8.270 nan 0.000 0.423 304 L N 3.007 124.272 121.223 0.069 0.000 2.279 304 L HA 0.624 4.965 4.340 0.000 0.000 0.262 304 L C -1.386 175.507 176.870 0.037 0.000 1.019 304 L CA -0.354 54.522 54.840 0.060 0.000 0.823 304 L CB 2.147 44.245 42.059 0.066 0.000 1.358 304 L HN 0.705 nan 8.230 nan 0.000 0.432 305 K N 0.895 121.315 120.400 0.032 0.000 2.542 305 K HA 0.575 4.895 4.320 0.000 0.000 0.259 305 K C -0.302 176.309 176.600 0.019 0.000 0.932 305 K CA -0.253 56.045 56.287 0.020 0.000 0.820 305 K CB 1.911 34.419 32.500 0.014 0.000 1.345 305 K HN 0.832 nan 8.250 nan 0.000 0.432 306 G N 1.769 110.577 108.800 0.013 0.000 2.137 306 G HA2 -0.229 3.731 3.960 0.000 0.000 0.237 306 G HA3 -0.229 3.731 3.960 0.000 0.000 0.237 306 G C -0.203 174.707 174.900 0.017 0.000 1.002 306 G CA 0.432 45.539 45.100 0.013 0.000 0.702 306 G HN 0.648 nan 8.290 nan 0.000 0.515 307 D N -0.927 119.485 120.400 0.019 0.000 2.357 307 D HA 0.515 5.155 4.640 0.000 0.000 0.242 307 D C 1.700 178.011 176.300 0.018 0.000 1.153 307 D CA -0.553 53.461 54.000 0.023 0.000 0.918 307 D CB 0.600 41.417 40.800 0.028 0.000 1.181 307 D HN 0.041 nan 8.370 nan 0.000 0.435 308 R N 0.324 120.835 120.500 0.020 0.000 2.123 308 R HA 0.024 4.364 4.340 0.000 0.000 0.209 308 R C 1.931 178.239 176.300 0.015 0.000 1.078 308 R CA 1.087 57.197 56.100 0.016 0.000 1.028 308 R CB -1.376 28.934 30.300 0.016 0.000 0.939 308 R HN 0.642 nan 8.270 nan 0.000 0.463 309 T N -1.571 112.993 114.554 0.018 0.000 3.163 309 T HA 0.098 4.448 4.350 0.000 0.000 0.260 309 T C 1.302 176.010 174.700 0.014 0.000 1.156 309 T CA 0.882 62.992 62.100 0.015 0.000 1.072 309 T CB -0.085 68.793 68.868 0.016 0.000 0.937 309 T HN 0.452 nan 8.240 nan 0.000 0.528 310 G N 1.147 109.956 108.800 0.015 0.000 2.141 310 G HA2 -0.217 3.744 3.960 0.000 0.000 0.242 310 G HA3 -0.217 3.744 3.960 0.000 0.000 0.242 310 G C -0.002 174.906 174.900 0.014 0.000 0.982 310 G CA -0.193 44.914 45.100 0.012 0.000 0.662 310 G HN 0.562 nan 8.290 nan 0.000 0.527 311 K N 0.399 120.810 120.400 0.019 0.000 2.237 311 K HA 0.561 4.881 4.320 0.000 0.000 0.270 311 K C 1.625 178.239 176.600 0.023 0.000 1.015 311 K CA -0.095 56.206 56.287 0.023 0.000 0.949 311 K CB 1.003 33.522 32.500 0.032 0.000 0.976 311 K HN 0.647 nan 8.250 nan 0.000 0.472 312 I N -2.404 118.178 120.570 0.020 0.000 4.227 312 I HA 0.405 4.575 4.170 0.000 0.000 0.334 312 I C 0.138 176.274 176.117 0.032 0.000 1.341 312 I CA -0.397 60.912 61.300 0.015 0.000 1.123 312 I CB 0.867 38.862 38.000 -0.009 0.000 1.097 312 I HN 0.310 nan 8.210 nan 0.000 0.399 313 A N 0.822 123.669 122.820 0.045 0.000 2.565 313 A HA 0.569 4.889 4.320 0.000 0.000 0.298 313 A C -1.953 175.674 177.584 0.072 0.000 1.062 313 A CA -0.592 51.485 52.037 0.066 0.000 0.723 313 A CB 0.997 20.033 19.000 0.060 0.000 1.282 313 A HN 0.104 nan 8.150 nan 0.000 0.400 314 D N 1.278 121.732 120.400 0.091 0.000 2.210 314 D HA 0.615 5.255 4.640 0.000 0.000 0.249 314 D C -0.233 176.043 176.300 -0.040 0.000 1.062 314 D CA 0.311 54.323 54.000 0.019 0.000 0.891 314 D CB 1.289 42.062 40.800 -0.045 0.000 1.186 314 D HN 0.451 nan 8.370 nan 0.000 0.432 315 I N 2.008 122.510 120.570 -0.113 0.000 2.433 315 I HA 0.279 4.450 4.170 0.000 0.000 0.292 315 I C -0.906 175.137 176.117 -0.124 0.000 1.001 315 I CA -0.944 60.358 61.300 0.004 0.000 1.119 315 I CB 1.129 39.194 38.000 0.108 0.000 1.289 315 I HN 0.178 nan 8.210 nan 0.000 0.438 316 Y N 4.322 124.765 120.300 0.239 0.000 2.328 316 Y HA 0.403 4.953 4.550 0.000 0.000 0.336 316 Y C 0.094 175.979 175.900 -0.026 0.000 0.960 316 Y CA -0.600 57.555 58.100 0.091 0.000 1.134 316 Y CB 1.500 39.905 38.460 -0.092 0.000 1.166 316 Y HN 0.484 nan 8.280 nan 0.000 0.464 317 Q N 3.484 123.285 119.800 0.002 0.000 2.282 317 Q HA 0.603 4.943 4.340 0.000 0.000 0.260 317 Q C -2.007 173.820 176.000 -0.288 0.000 0.964 317 Q CA -1.097 54.486 55.803 -0.367 0.000 0.880 317 Q CB 1.700 30.240 28.738 -0.329 0.000 1.286 317 Q HN 0.757 nan 8.270 nan 0.000 0.445 318 L N 4.085 125.084 121.223 -0.373 0.000 2.333 318 L HA 0.420 4.760 4.340 0.000 0.000 0.280 318 L C -1.078 175.666 176.870 -0.210 0.000 1.004 318 L CA -0.342 54.354 54.840 -0.239 0.000 0.820 318 L CB 1.640 43.570 42.059 -0.215 0.000 1.247 318 L HN 0.663 nan 8.230 nan 0.000 0.416 319 N N 4.146 122.765 118.700 -0.135 0.000 2.868 319 N HA 0.318 5.058 4.740 0.000 0.000 0.252 319 N C -0.227 175.240 175.510 -0.072 0.000 1.130 319 N CA 0.186 53.179 53.050 -0.096 0.000 1.026 319 N CB 0.809 39.258 38.487 -0.062 0.000 1.335 319 N HN 0.664 nan 8.380 nan 0.000 0.516 320 A N 2.747 125.521 122.820 -0.076 0.000 2.797 320 A HA 0.139 4.459 4.320 0.000 0.000 0.287 320 A C 1.342 178.902 177.584 -0.040 0.000 1.369 320 A CA -0.314 51.689 52.037 -0.056 0.000 0.968 320 A CB -0.167 18.796 19.000 -0.062 0.000 1.069 320 A HN 0.665 nan 8.150 nan 0.000 0.571 321 Q N -0.043 119.737 119.800 -0.033 0.000 2.291 321 Q HA -0.106 4.234 4.340 0.000 0.000 0.205 321 Q C -0.233 175.756 176.000 -0.018 0.000 0.970 321 Q CA 0.680 56.470 55.803 -0.022 0.000 0.876 321 Q CB 0.156 28.884 28.738 -0.016 0.000 0.935 321 Q HN 0.641 nan 8.270 nan 0.000 0.455 322 D N -0.863 119.525 120.400 -0.021 0.000 2.329 322 D HA 0.243 4.883 4.640 0.000 0.000 0.232 322 D C 0.112 176.401 176.300 -0.019 0.000 1.088 322 D CA -0.208 53.782 54.000 -0.017 0.000 0.835 322 D CB 1.401 42.192 40.800 -0.015 0.000 1.078 322 D HN 0.064 nan 8.370 nan 0.000 0.495 323 A N 2.845 125.656 122.820 -0.015 0.000 2.234 323 A HA -0.133 4.187 4.320 0.000 0.000 0.216 323 A C 1.948 179.524 177.584 -0.014 0.000 1.167 323 A CA 1.651 53.678 52.037 -0.015 0.000 0.698 323 A CB -0.380 18.613 19.000 -0.012 0.000 0.779 323 A HN 0.560 nan 8.150 nan 0.000 0.475 324 S N -0.296 115.396 115.700 -0.013 0.000 2.395 324 S HA 0.166 4.636 4.470 0.000 0.000 0.225 324 S C 1.992 176.584 174.600 -0.014 0.000 1.027 324 S CA 0.798 58.992 58.200 -0.011 0.000 0.965 324 S CB -0.599 62.596 63.200 -0.008 0.000 0.812 324 S HN 0.859 nan 8.310 nan 0.000 0.482 325 A N 1.187 123.996 122.820 -0.019 0.000 2.186 325 A HA 0.117 4.437 4.320 0.000 0.000 0.219 325 A C 2.016 179.581 177.584 -0.031 0.000 1.159 325 A CA 1.404 53.425 52.037 -0.027 0.000 0.680 325 A CB -0.798 18.180 19.000 -0.036 0.000 0.787 325 A HN 0.517 nan 8.150 nan 0.000 0.467 326 M N -0.885 118.700 119.600 -0.025 0.000 2.557 326 M HA 0.026 4.506 4.480 0.000 0.000 0.259 326 M C 1.717 178.010 176.300 -0.011 0.000 1.086 326 M CA 0.764 56.050 55.300 -0.022 0.000 1.096 326 M CB -0.374 32.216 32.600 -0.017 0.000 1.424 326 M HN 0.194 nan 8.290 nan 0.000 0.488 327 V N -0.246 119.663 119.914 -0.008 0.000 2.515 327 V HA -0.218 3.903 4.120 0.000 0.000 0.250 327 V C 1.908 178.006 176.094 0.007 0.000 1.058 327 V CA 1.747 64.047 62.300 -0.000 0.000 1.064 327 V CB -0.241 31.582 31.823 -0.000 0.000 0.675 327 V HN 0.569 nan 8.190 nan 0.000 0.461 328 L N 0.151 121.375 121.223 0.001 0.000 2.217 328 L HA 0.044 4.385 4.340 0.000 0.000 0.211 328 L C 2.622 179.514 176.870 0.036 0.000 1.107 328 L CA 1.221 56.069 54.840 0.014 0.000 0.783 328 L CB -1.165 40.888 42.059 -0.010 0.000 0.919 328 L HN 0.471 nan 8.230 nan 0.000 0.442 329 G N 0.158 108.966 108.800 0.013 0.000 2.432 329 G HA2 -0.276 3.685 3.960 0.000 0.000 0.219 329 G HA3 -0.276 3.685 3.960 0.000 0.000 0.219 329 G C 1.632 176.570 174.900 0.063 0.000 1.135 329 G CA 1.343 46.463 45.100 0.033 0.000 0.767 329 G HN 0.463 nan 8.290 nan 0.000 0.550 330 T N -2.054 112.524 114.554 0.039 0.000 3.113 330 T HA 0.190 4.540 4.350 0.000 0.000 0.256 330 T C 1.402 176.120 174.700 0.030 0.000 1.131 330 T CA 0.999 63.116 62.100 0.028 0.000 1.074 330 T CB 0.143 69.019 68.868 0.014 0.000 0.944 330 T HN 0.411 nan 8.240 nan 0.000 0.516 331 E N -0.225 120.007 120.200 0.054 0.000 2.660 331 E HA 0.316 4.667 4.350 0.000 0.000 0.216 331 E C -0.910 175.736 176.600 0.077 0.000 0.986 331 E CA -0.511 55.914 56.400 0.042 0.000 1.037 331 E CB 0.465 30.186 29.700 0.035 0.000 1.041 331 E HN 0.485 nan 8.360 nan 0.000 0.480 332 F N 2.247 122.156 119.950 -0.068 0.000 2.332 332 F HA 0.342 4.869 4.527 0.000 0.000 0.368 332 F C -0.164 175.575 175.800 -0.102 0.000 1.110 332 F CA -1.042 56.897 58.000 -0.101 0.000 1.087 332 F CB 0.938 39.872 39.000 -0.111 0.000 1.235 332 F HN -0.219 nan 8.300 nan 0.000 0.470 333 Q N 5.586 125.049 119.800 -0.562 0.000 2.293 333 Q HA 0.360 4.700 4.340 0.000 0.000 0.263 333 Q C -0.643 175.017 176.000 -0.567 0.000 1.002 333 Q CA 0.084 55.629 55.803 -0.430 0.000 0.910 333 Q CB 0.676 29.216 28.738 -0.331 0.000 1.185 333 Q HN 0.737 nan 8.270 nan 0.000 0.401 337 Y N -1.329 118.933 120.300 -0.063 0.000 4.928 337 Y HA -0.224 4.326 4.550 0.000 0.000 0.272 337 Y C 0.571 176.578 175.900 0.178 0.000 0.889 337 Y CA 0.601 58.749 58.100 0.081 0.000 1.783 337 Y CB -2.099 36.462 38.460 0.168 0.000 1.218 337 Y HN 0.405 nan 8.280 nan 0.000 0.500 338 D N 1.447 121.957 120.400 0.183 0.000 2.506 338 D HA 0.278 4.918 4.640 0.000 0.000 0.234 338 D C 0.472 176.942 176.300 0.283 0.000 1.143 338 D CA 0.750 54.879 54.000 0.214 0.000 0.871 338 D CB 0.434 41.320 40.800 0.143 0.000 1.190 338 D HN 0.247 nan 8.370 nan 0.000 0.459 339 I N 1.714 122.480 120.570 0.326 0.000 2.354 339 I HA 0.195 4.366 4.170 0.000 0.000 0.292 339 I C -0.303 175.995 176.117 0.301 0.000 0.989 339 I CA -0.980 60.529 61.300 0.348 0.000 1.188 339 I CB 1.670 39.856 38.000 0.311 0.000 1.342 339 I HN -0.085 nan 8.210 nan 0.000 0.457 340 V N 7.072 127.151 119.914 0.274 0.000 2.350 340 V HA 0.252 4.372 4.120 0.000 0.000 0.276 340 V C -0.782 175.487 176.094 0.290 0.000 1.028 340 V CA -0.514 61.937 62.300 0.252 0.000 0.860 340 V CB 1.060 32.984 31.823 0.168 0.000 0.990 340 V HN 0.497 nan 8.190 nan 0.000 0.453 341 Y N 4.898 125.317 120.300 0.198 0.000 2.446 341 Y HA 0.730 5.280 4.550 0.000 0.000 0.345 341 Y C -0.601 175.430 175.900 0.218 0.000 0.984 341 Y CA -0.800 57.411 58.100 0.184 0.000 1.058 341 Y CB 2.064 40.619 38.460 0.158 0.000 1.220 341 Y HN 0.365 nan 8.280 nan 0.000 0.455 342 V N 5.084 124.606 119.914 -0.653 0.000 2.448 342 V HA 0.353 4.473 4.120 0.000 0.000 0.295 342 V C -0.177 175.505 176.094 -0.685 0.000 1.025 342 V CA -0.737 61.310 62.300 -0.422 0.000 0.859 342 V CB 1.566 33.255 31.823 -0.224 0.000 0.988 342 V HN 0.898 nan 8.190 nan 0.000 0.431 343 T N 1.081 115.537 114.554 -0.163 0.000 2.904 343 T HA 0.353 4.703 4.350 0.000 0.000 0.290 343 T C 0.239 174.956 174.700 0.028 0.000 1.018 343 T CA -0.418 61.722 62.100 0.067 0.000 1.075 343 T CB 0.961 70.028 68.868 0.331 0.000 0.986 343 T HN 0.584 nan 8.240 nan 0.000 0.523 344 T N 2.694 117.291 114.554 0.073 0.000 2.901 344 T HA 0.531 4.881 4.350 0.000 0.000 0.301 344 T C 0.831 175.561 174.700 0.051 0.000 1.012 344 T CA -0.352 61.776 62.100 0.047 0.000 1.135 344 T CB 0.587 69.491 68.868 0.060 0.000 0.936 344 T HN 0.986 nan 8.240 nan 0.000 0.539 345 A N 0.000 122.839 122.820 0.031 0.000 2.254 345 A HA 0.000 4.320 4.320 0.000 0.000 0.244 345 A CA 0.000 52.055 52.037 0.030 0.000 0.836 345 A CB 0.000 19.011 19.000 0.018 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486