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_G 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 0.364 nan 4.420 nan 0.000 0.258 25 P C 0.252 177.554 177.300 0.003 0.000 1.563 25 P CA 0.452 63.554 63.100 0.003 0.000 1.241 25 P CB -0.002 31.700 31.700 0.003 0.000 1.811 26 G N 1.203 110.005 108.800 0.003 0.000 2.439 26 G HA2 0.108 4.065 3.960 -0.005 0.000 0.186 26 G HA3 0.108 4.065 3.960 -0.005 0.000 0.186 26 G C -1.700 173.202 174.900 0.003 0.000 1.260 26 G CA -0.630 44.472 45.100 0.003 0.000 1.020 26 G HN 0.368 nan 8.290 nan 0.000 0.470 27 Q N -1.188 118.614 119.800 0.003 0.000 2.605 27 Q HA 0.654 4.991 4.340 -0.005 0.000 0.296 27 Q C -0.666 175.335 176.000 0.002 0.000 1.056 27 Q CA -0.622 55.182 55.803 0.002 0.000 0.778 27 Q CB 2.771 31.510 28.738 0.003 0.000 1.497 27 Q HN 1.540 nan 8.270 nan 0.000 0.443 28 G N 0.574 109.375 108.800 0.001 0.000 2.658 28 G HA2 0.483 4.440 3.960 -0.005 0.000 0.301 28 G HA3 0.483 4.440 3.960 -0.005 0.000 0.301 28 G C -2.267 172.633 174.900 0.000 0.000 1.481 28 G CA -0.497 44.603 45.100 0.001 0.000 0.931 28 G HN 0.395 nan 8.290 nan 0.000 0.573 29 L N 2.108 123.331 121.223 0.000 0.000 2.410 29 L HA 0.671 5.008 4.340 -0.005 0.000 0.270 29 L C -0.895 175.974 176.870 -0.001 0.000 0.983 29 L CA -0.991 53.849 54.840 -0.000 0.000 0.822 29 L CB 2.145 44.203 42.059 -0.000 0.000 1.285 29 L HN 0.820 nan 8.230 nan 0.000 0.409 30 N N 0.782 119.482 118.700 -0.001 0.000 2.701 30 N HA 0.511 5.248 4.740 -0.005 0.000 0.290 30 N C -0.585 174.925 175.510 -0.001 0.000 1.338 30 N CA -0.392 52.657 53.050 -0.001 0.000 0.799 30 N CB 1.680 40.166 38.487 -0.002 0.000 1.491 30 N HN 0.299 nan 8.380 nan 0.000 0.540 31 S N -1.723 113.976 115.700 -0.001 0.000 2.952 31 S HA 0.293 4.759 4.470 -0.005 0.000 0.251 31 S C 0.236 174.835 174.600 -0.001 0.000 1.021 31 S CA -0.460 57.740 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 0.311 nan 8.310 nan 0.000 0.574 32 L N 1.189 122.411 121.223 -0.002 0.000 2.298 32 L HA 0.418 4.755 4.340 -0.005 0.000 0.209 32 L C 2.573 179.442 176.870 -0.002 0.000 1.084 32 L CA 1.095 55.933 54.840 -0.002 0.000 0.816 32 L CB -0.280 41.777 42.059 -0.003 0.000 0.967 32 L HN 0.253 nan 8.230 nan 0.000 0.460 33 R N -0.277 120.222 120.500 -0.002 0.000 2.299 33 R HA 0.065 4.402 4.340 -0.005 0.000 0.197 33 R C 0.194 176.493 176.300 -0.001 0.000 0.971 33 R CA 0.257 56.356 56.100 -0.002 0.000 1.030 33 R CB 0.149 30.448 30.300 -0.001 0.000 0.932 33 R HN 0.303 nan 8.270 nan 0.000 0.477 34 K N 0.663 121.062 120.400 -0.001 0.000 2.106 34 K HA 0.124 4.441 4.320 -0.005 0.000 0.246 34 K C -0.197 176.403 176.600 -0.001 0.000 0.987 34 K CA -0.780 55.506 56.287 -0.001 0.000 0.904 34 K CB 0.657 33.157 32.500 -0.001 0.000 1.071 34 K HN -0.253 nan 8.250 nan 0.000 0.453 35 N N 1.259 119.959 118.700 -0.000 0.000 2.555 35 N HA 0.055 4.792 4.740 -0.005 0.000 0.244 35 N C -1.116 174.395 175.510 0.001 0.000 1.114 35 N CA -0.199 52.851 53.050 -0.000 0.000 0.963 35 N CB 0.316 38.803 38.487 -0.000 0.000 1.276 35 N HN 0.247 nan 8.380 nan 0.000 0.510 36 V N 4.416 124.331 119.914 0.002 0.000 2.302 36 V HA 0.050 4.166 4.120 -0.005 0.000 0.244 36 V C 0.389 176.486 176.094 0.005 0.000 1.160 36 V CA -0.553 61.749 62.300 0.004 0.000 1.127 36 V CB -0.139 31.687 31.823 0.004 0.000 1.253 36 V HN 0.304 nan 8.190 nan 0.000 0.496 37 V N 4.982 124.899 119.914 0.005 0.000 2.493 37 V HA 0.023 4.140 4.120 -0.005 0.000 0.292 37 V C 0.961 177.060 176.094 0.009 0.000 1.016 37 V CA 0.082 62.385 62.300 0.005 0.000 1.097 37 V CB 0.185 32.010 31.823 0.003 0.000 0.947 37 V HN 0.730 nan 8.190 nan 0.000 0.479 38 E N 4.825 125.030 120.200 0.008 0.000 2.366 38 E HA 0.471 4.818 4.350 -0.005 0.000 0.266 38 E C -0.534 176.074 176.600 0.013 0.000 1.051 38 E CA -0.167 56.241 56.400 0.012 0.000 0.884 38 E CB 1.561 31.266 29.700 0.009 0.000 1.006 38 E HN 0.473 nan 8.360 nan 0.000 0.417 39 L N 2.224 123.460 121.223 0.021 0.000 2.327 39 L HA 0.294 4.631 4.340 -0.005 0.000 0.258 39 L C -1.732 175.151 176.870 0.023 0.000 1.024 39 L CA -2.089 52.762 54.840 0.018 0.000 0.825 39 L CB 1.601 43.671 42.059 0.019 0.000 1.386 39 L HN 0.215 nan 8.230 nan 0.000 0.417 40 P HA -0.162 nan 4.420 nan 0.000 0.219 40 P C -0.090 177.228 177.300 0.030 0.000 1.144 40 P CA 1.309 64.419 63.100 0.017 0.000 0.806 40 P CB 0.018 31.724 31.700 0.010 0.000 0.771 41 D N -3.247 117.180 120.400 0.045 0.000 2.837 41 D HA 0.109 4.746 4.640 -0.005 0.000 0.340 41 D C 0.495 176.890 176.300 0.158 0.000 1.451 41 D CA -0.183 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 -0.173 nan 8.370 nan 0.000 0.449 42 S N 0.770 116.540 115.700 0.116 0.000 2.447 42 S HA -0.109 4.358 4.470 -0.005 0.000 0.233 42 S C 0.998 175.665 174.600 0.111 0.000 1.006 42 S CA 1.102 59.387 58.200 0.142 0.000 0.957 42 S CB -0.041 63.199 63.200 0.068 0.000 0.773 42 S HN 0.543 nan 8.310 nan 0.000 0.507 43 D N 0.690 121.123 120.400 0.054 0.000 2.491 43 D HA 0.013 4.649 4.640 -0.005 0.000 0.228 43 D C 0.188 176.444 176.300 -0.075 0.000 1.183 43 D CA -0.741 53.228 54.000 -0.052 0.000 0.827 43 D CB -1.215 39.564 40.800 -0.034 0.000 0.989 43 D HN 0.524 nan 8.370 nan 0.000 0.494 44 Y N -0.466 119.824 120.300 -0.017 0.000 2.805 44 Y HA 0.210 4.757 4.550 -0.006 0.000 0.337 44 Y C 0.208 176.095 175.900 -0.021 0.000 1.252 44 Y CA -0.716 57.373 58.100 -0.018 0.000 1.515 44 Y CB 0.381 38.829 38.460 -0.019 0.000 1.305 44 Y HN -0.225 nan 8.280 nan 0.000 0.600 45 D N 5.159 125.587 120.400 0.047 0.000 2.479 45 D HA 0.038 4.674 4.640 -0.005 0.000 0.218 45 D C 0.693 177.037 176.300 0.074 0.000 1.131 45 D CA -0.351 53.637 54.000 -0.019 0.000 0.916 45 D CB 0.683 41.475 40.800 -0.013 0.000 1.022 45 D HN 0.767 nan 8.370 nan 0.000 0.515 46 L N 3.650 124.931 121.223 0.097 0.000 2.021 46 L HA -0.202 4.135 4.340 -0.005 0.000 0.215 46 L C 1.226 178.134 176.870 0.064 0.000 1.074 46 L CA 1.979 56.924 54.840 0.175 0.000 0.760 46 L CB -0.201 41.951 42.059 0.155 0.000 0.889 46 L HN 0.299 nan 8.230 nan 0.000 0.433 47 D N -0.793 119.615 120.400 0.013 0.000 2.371 47 D HA -0.076 4.561 4.640 -0.005 0.000 0.221 47 D C 1.509 177.806 176.300 -0.004 0.000 0.986 47 D CA 0.530 54.526 54.000 -0.008 0.000 0.899 47 D CB 0.050 40.834 40.800 -0.026 0.000 0.902 47 D HN 0.388 nan 8.370 nan 0.000 0.530 48 K N 0.040 120.446 120.400 0.010 0.000 2.358 48 K HA 0.223 4.540 4.320 -0.005 0.000 0.197 48 K C 1.276 177.885 176.600 0.016 0.000 1.025 48 K CA -0.043 56.248 56.287 0.007 0.000 1.104 48 K CB 1.040 33.545 32.500 0.008 0.000 0.855 48 K HN 0.205 nan 8.250 nan 0.000 0.531 49 L N 0.949 122.188 121.223 0.027 0.000 2.959 49 L HA 0.161 4.498 4.340 -0.005 0.000 0.259 49 L C 0.232 177.114 176.870 0.019 0.000 1.185 49 L CA -0.305 54.551 54.840 0.027 0.000 0.998 49 L CB 0.890 42.974 42.059 0.041 0.000 1.337 49 L HN -0.200 nan 8.230 nan 0.000 0.555 50 V N -3.967 115.954 119.914 0.011 0.000 3.074 50 V HA 0.640 4.756 4.120 -0.005 0.000 0.314 50 V C -1.034 175.055 176.094 -0.008 0.000 1.117 50 V CA -0.745 61.561 62.300 0.009 0.000 1.014 50 V CB 2.290 34.115 31.823 0.005 0.000 1.057 50 V HN 0.065 nan 8.190 nan 0.000 0.438 51 N N 1.360 120.062 118.700 0.003 0.000 2.531 51 N HA 0.530 5.267 4.740 -0.005 0.000 0.268 51 N C -0.771 174.680 175.510 -0.099 0.000 1.023 51 N CA -0.221 52.794 53.050 -0.057 0.000 0.896 51 N CB 1.700 40.220 38.487 0.055 0.000 1.233 51 N HN 0.668 nan 8.380 nan 0.000 0.512 52 V N 2.684 122.488 119.914 -0.183 0.000 2.546 52 V HA 0.342 4.459 4.120 -0.005 0.000 0.284 52 V C -0.546 175.374 176.094 -0.291 0.000 1.050 52 V CA -0.188 62.042 62.300 -0.116 0.000 0.981 52 V CB -0.000 31.809 31.823 -0.022 0.000 0.990 52 V HN 0.455 nan 8.190 nan 0.000 0.474 53 Y N 4.205 124.428 120.300 -0.128 0.000 2.406 53 Y HA 0.452 4.999 4.550 -0.005 0.000 0.340 53 Y C -2.385 173.523 175.900 0.013 0.000 0.975 53 Y CA -2.686 55.384 58.100 -0.050 0.000 1.056 53 Y CB 2.170 40.605 38.460 -0.041 0.000 1.210 53 Y HN 0.474 nan 8.280 nan 0.000 0.448 54 P HA 0.062 nan 4.420 nan 0.000 0.271 54 P C -0.351 177.020 177.300 0.119 0.000 1.220 54 P CA -0.194 62.959 63.100 0.088 0.000 0.768 54 P CB 0.613 32.345 31.700 0.053 0.000 0.848 55 M N 3.965 123.590 119.600 0.042 0.000 2.685 55 M HA 0.084 4.561 4.480 -0.005 0.000 0.316 55 M C -0.122 176.185 176.300 0.011 0.000 1.523 55 M CA 0.273 55.573 55.300 0.001 0.000 1.472 55 M CB -0.660 31.844 32.600 -0.159 0.000 1.525 55 M HN 0.369 nan 8.290 nan 0.000 0.471 56 T N 1.773 116.362 114.554 0.058 0.000 2.925 56 T HA 0.533 4.880 4.350 -0.005 0.000 0.285 56 T C -2.212 172.518 174.700 0.050 0.000 1.021 56 T CA -1.904 60.224 62.100 0.048 0.000 1.042 56 T CB 1.406 70.311 68.868 0.062 0.000 1.037 56 T HN 0.309 nan 8.240 nan 0.000 0.481 57 P HA 0.010 nan 4.420 nan 0.000 0.218 57 P C 1.621 178.946 177.300 0.042 0.000 1.146 57 P CA 1.165 64.286 63.100 0.035 0.000 0.813 57 P CB -0.251 31.464 31.700 0.025 0.000 0.778 58 G N -0.745 108.084 108.800 0.047 0.000 2.551 58 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.216 58 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.216 58 G C 1.357 176.294 174.900 0.062 0.000 1.137 58 G CA 0.115 45.245 45.100 0.049 0.000 0.798 58 G HN 0.240 nan 8.290 nan 0.000 0.536 59 L N 0.734 122.006 121.223 0.082 0.000 2.109 59 L HA 0.095 4.432 4.340 -0.005 0.000 0.207 59 L C 2.415 179.337 176.870 0.086 0.000 1.086 59 L CA 1.206 56.108 54.840 0.103 0.000 0.760 59 L CB -0.190 41.960 42.059 0.151 0.000 0.910 59 L HN 0.039 nan 8.230 nan 0.000 0.437 60 I N -0.107 120.513 120.570 0.084 0.000 2.179 60 I HA -0.253 3.913 4.170 -0.005 0.000 0.242 60 I C 1.989 178.125 176.117 0.033 0.000 1.088 60 I CA 1.290 62.634 61.300 0.072 0.000 1.357 60 I CB -1.497 36.546 38.000 0.071 0.000 1.051 60 I HN 0.315 nan 8.210 nan 0.000 0.409 61 D N 0.248 120.667 120.400 0.031 0.000 2.310 61 D HA -0.183 4.454 4.640 -0.005 0.000 0.212 61 D C 2.143 178.452 176.300 0.015 0.000 0.965 61 D CA 0.744 54.756 54.000 0.019 0.000 0.879 61 D CB 0.100 40.913 40.800 0.022 0.000 0.921 61 D HN 0.500 nan 8.370 nan 0.000 0.510 62 Q N -0.152 119.661 119.800 0.022 0.000 2.084 62 Q HA 0.036 4.373 4.340 -0.005 0.000 0.194 62 Q C 2.302 178.299 176.000 -0.005 0.000 0.969 62 Q CA 0.323 56.136 55.803 0.017 0.000 0.829 62 Q CB 0.152 28.910 28.738 0.034 0.000 0.904 62 Q HN 0.200 nan 8.270 nan 0.000 0.464 63 L N 0.765 121.978 121.223 -0.018 0.000 2.217 63 L HA -0.016 4.321 4.340 -0.005 0.000 0.211 63 L C 1.282 178.104 176.870 -0.080 0.000 1.107 63 L CA 0.196 54.997 54.840 -0.066 0.000 0.783 63 L CB -0.321 41.666 42.059 -0.119 0.000 0.919 63 L HN 0.184 nan 8.230 nan 0.000 0.442 64 R N 2.041 122.508 120.500 -0.055 0.000 2.584 64 R HA -0.065 4.272 4.340 -0.005 0.000 0.315 64 R C -2.076 174.194 176.300 -0.049 0.000 0.863 64 R CA -0.998 55.070 56.100 -0.052 0.000 1.139 64 R CB 0.005 30.291 30.300 -0.024 0.000 0.880 64 R HN -0.050 nan 8.270 nan 0.000 0.413 65 P HA -0.059 nan 4.420 nan 0.000 0.266 65 P C -0.940 176.345 177.300 -0.024 0.000 1.195 65 P CA 0.108 63.179 63.100 -0.048 0.000 0.768 65 P CB 0.588 32.253 31.700 -0.057 0.000 0.838 66 E N 4.064 124.253 120.200 -0.018 0.000 2.265 66 E HA 0.157 4.504 4.350 -0.005 0.000 0.272 66 E C -1.910 174.689 176.600 -0.002 0.000 1.067 66 E CA -1.709 54.686 56.400 -0.009 0.000 0.900 66 E CB -0.721 28.974 29.700 -0.009 0.000 1.017 66 E HN 0.285 nan 8.360 nan 0.000 0.431 67 P HA -0.067 nan 4.420 nan 0.000 0.261 67 P C -1.164 176.134 177.300 -0.003 0.000 1.173 67 P CA 0.068 63.171 63.100 0.005 0.000 0.760 67 P CB 0.448 32.148 31.700 -0.000 0.000 0.783 68 V N 5.272 125.185 119.914 -0.002 0.000 2.334 68 V HA 0.219 4.335 4.120 -0.005 0.000 0.267 68 V C 0.766 176.822 176.094 -0.064 0.000 1.040 68 V CA -0.440 61.838 62.300 -0.037 0.000 0.866 68 V CB -0.084 31.705 31.823 -0.057 0.000 1.019 68 V HN 0.418 nan 8.190 nan 0.000 0.468 69 I N 2.093 122.629 120.570 -0.057 0.000 2.934 69 I HA 0.873 5.040 4.170 -0.005 0.000 0.315 69 I C 0.576 176.649 176.117 -0.074 0.000 0.997 69 I CA -0.794 60.471 61.300 -0.057 0.000 1.184 69 I CB 1.334 39.310 38.000 -0.040 0.000 1.400 69 I HN 0.502 nan 8.210 nan 0.000 0.549 70 A N 3.628 126.408 122.820 -0.068 0.000 2.396 70 A HA 0.454 4.771 4.320 -0.005 0.000 0.279 70 A C 0.105 177.654 177.584 -0.058 0.000 1.165 70 A CA -0.356 51.639 52.037 -0.070 0.000 0.824 70 A CB -0.112 18.851 19.000 -0.061 0.000 1.100 70 A HN 0.806 nan 8.150 nan 0.000 0.516 71 R N 1.566 122.028 120.500 -0.064 0.000 2.856 71 R HA 0.687 5.024 4.340 -0.005 0.000 0.258 71 R C -0.447 175.819 176.300 -0.056 0.000 1.066 71 R CA -0.626 55.441 56.100 -0.055 0.000 1.045 71 R CB 1.926 32.193 30.300 -0.055 0.000 1.178 71 R HN 0.649 nan 8.270 nan 0.000 0.499 72 S N 0.443 116.114 115.700 -0.049 0.000 2.621 72 S HA 0.300 4.766 4.470 -0.005 0.000 0.302 72 S C -0.649 173.918 174.600 -0.054 0.000 1.093 72 S CA -0.679 57.491 58.200 -0.050 0.000 1.017 72 S CB 1.220 64.397 63.200 -0.040 0.000 1.077 72 S HN 0.460 nan 8.310 nan 0.000 0.517 73 N N 1.818 120.482 118.700 -0.060 0.000 2.898 73 N HA 0.373 5.110 4.740 -0.005 0.000 0.245 73 N C -2.365 173.116 175.510 -0.048 0.000 1.185 73 N CA -2.088 50.922 53.050 -0.066 0.000 0.879 73 N CB 1.144 39.571 38.487 -0.100 0.000 1.157 73 N HN 0.160 nan 8.380 nan 0.000 0.503 74 P HA -0.029 nan 4.420 nan 0.000 0.221 74 P C 1.012 178.304 177.300 -0.014 0.000 1.150 74 P CA 0.935 64.022 63.100 -0.022 0.000 0.800 74 P CB 0.672 32.362 31.700 -0.016 0.000 0.787 75 Q N -0.590 119.201 119.800 -0.015 0.000 2.030 75 Q HA -0.160 4.177 4.340 -0.005 0.000 0.204 75 Q C 2.063 178.064 176.000 0.001 0.000 0.986 75 Q CA 1.322 57.124 55.803 -0.002 0.000 0.843 75 Q CB -1.439 27.299 28.738 -0.000 0.000 0.904 75 Q HN 0.162 nan 8.270 nan 0.000 0.420 76 L N 0.720 121.930 121.223 -0.023 0.000 2.017 76 L HA -0.172 4.165 4.340 -0.005 0.000 0.208 76 L C 1.285 178.144 176.870 -0.018 0.000 1.073 76 L CA 1.968 56.792 54.840 -0.027 0.000 0.745 76 L CB -0.700 41.316 42.059 -0.072 0.000 0.894 76 L HN 0.172 nan 8.230 nan 0.000 0.432 77 D N -0.336 120.050 120.400 -0.025 0.000 2.265 77 D HA -0.170 4.467 4.640 -0.005 0.000 0.208 77 D C 1.741 178.041 176.300 -0.001 0.000 0.977 77 D CA 0.915 54.903 54.000 -0.019 0.000 0.871 77 D CB -0.143 40.643 40.800 -0.022 0.000 0.925 77 D HN 0.454 nan 8.370 nan 0.000 0.485 78 N N -0.009 118.697 118.700 0.010 0.000 2.251 78 N HA -0.047 4.690 4.740 -0.005 0.000 0.181 78 N C 1.857 177.393 175.510 0.044 0.000 1.019 78 N CA 0.202 53.266 53.050 0.024 0.000 0.862 78 N CB -0.280 38.221 38.487 0.024 0.000 0.992 78 N HN 0.101 nan 8.380 nan 0.000 0.429 79 L N 1.307 122.562 121.223 0.054 0.000 1.989 79 L HA -0.090 4.246 4.340 -0.005 0.000 0.211 79 L C 2.214 179.148 176.870 0.107 0.000 1.071 79 L CA 1.223 56.118 54.840 0.091 0.000 0.749 79 L CB -1.014 41.108 42.059 0.104 0.000 0.890 79 L HN 0.147 nan 8.230 nan 0.000 0.431 80 L N -0.970 120.286 121.223 0.054 0.000 2.127 80 L HA -0.252 4.085 4.340 -0.005 0.000 0.211 80 L C 2.535 179.450 176.870 0.074 0.000 1.089 80 L CA 1.238 56.099 54.840 0.036 0.000 0.757 80 L CB -0.587 41.447 42.059 -0.042 0.000 0.899 80 L HN 0.282 nan 8.230 nan 0.000 0.434 81 K N 0.278 120.712 120.400 0.055 0.000 2.148 81 K HA -0.110 4.206 4.320 -0.005 0.000 0.204 81 K C 1.784 178.425 176.600 0.068 0.000 1.050 81 K CA 1.418 57.735 56.287 0.050 0.000 0.942 81 K CB 0.112 32.630 32.500 0.031 0.000 0.724 81 K HN 0.334 nan 8.250 nan 0.000 0.446 82 S N -0.758 114.991 115.700 0.083 0.000 2.575 82 S HA 0.064 4.531 4.470 -0.005 0.000 0.237 82 S C -0.073 174.582 174.600 0.092 0.000 0.975 82 S CA -0.868 57.375 58.200 0.073 0.000 0.960 82 S CB -0.337 62.895 63.200 0.054 0.000 0.822 82 S HN 0.259 nan 8.310 nan 0.000 0.472 83 Y N 2.649 122.957 120.300 0.013 0.000 2.610 83 Y HA 0.397 4.944 4.550 -0.005 0.000 0.332 83 Y C 0.297 176.216 175.900 0.032 0.000 1.201 83 Y CA 0.328 58.435 58.100 0.012 0.000 1.465 83 Y CB 0.354 38.805 38.460 -0.014 0.000 1.283 83 Y HN 0.456 nan 8.280 nan 0.000 0.563 84 E N 4.539 124.271 120.200 -0.779 0.000 2.366 84 E HA 0.235 4.582 4.350 -0.005 0.000 0.278 84 E C -2.253 173.999 176.600 -0.581 0.000 0.923 84 E CA -0.920 55.190 56.400 -0.483 0.000 0.761 84 E CB 1.297 30.880 29.700 -0.196 0.000 1.231 84 E HN 0.600 nan 8.360 nan 0.000 0.443 85 Y N 2.960 123.059 120.300 -0.335 0.000 2.360 85 Y HA 0.536 5.083 4.550 -0.005 0.000 0.337 85 Y C -0.905 174.963 175.900 -0.054 0.000 1.039 85 Y CA -0.562 57.447 58.100 -0.152 0.000 1.109 85 Y CB 1.010 39.503 38.460 0.055 0.000 1.201 85 Y HN 0.407 nan 8.280 nan 0.000 0.458 86 R N 7.139 127.186 120.500 -0.755 0.000 2.480 86 R HA 0.444 4.780 4.340 -0.005 0.000 0.306 86 R C -0.937 174.926 176.300 -0.729 0.000 0.958 86 R CA -0.961 54.821 56.100 -0.529 0.000 0.861 86 R CB 1.753 31.877 30.300 -0.293 0.000 1.171 86 R HN 0.737 nan 8.270 nan 0.000 0.445 87 I N 1.916 122.271 120.570 -0.359 0.000 2.845 87 I HA -0.010 4.157 4.170 -0.005 0.000 0.296 87 I C 1.095 177.114 176.117 -0.162 0.000 1.216 87 I CA 0.751 61.949 61.300 -0.170 0.000 1.438 87 I CB 0.316 38.294 38.000 -0.038 0.000 1.342 87 I HN 0.697 nan 8.210 nan 0.000 0.577 88 G N 4.692 113.435 108.800 -0.095 0.000 2.569 88 G HA2 0.550 4.507 3.960 -0.005 0.000 0.300 88 G HA3 0.550 4.507 3.960 -0.005 0.000 0.300 88 G C -0.854 174.021 174.900 -0.042 0.000 1.269 88 G CA -0.673 44.377 45.100 -0.082 0.000 0.959 88 G HN 0.361 nan 8.290 nan 0.000 0.478 89 V N 0.869 120.760 119.914 -0.038 0.000 2.617 89 V HA 0.393 4.509 4.120 -0.005 0.000 0.304 89 V C 1.637 177.706 176.094 -0.041 0.000 1.040 89 V CA 2.204 64.492 62.300 -0.019 0.000 1.149 89 V CB 0.469 32.291 31.823 -0.002 0.000 0.914 89 V HN 1.935 nan 8.190 nan 0.000 0.487 90 G N 3.988 112.750 108.800 -0.063 0.000 2.349 90 G HA2 -0.185 3.771 3.960 -0.005 0.000 0.213 90 G HA3 -0.185 3.771 3.960 -0.005 0.000 0.213 90 G C -0.019 174.743 174.900 -0.230 0.000 1.044 90 G CA -0.049 44.955 45.100 -0.161 0.000 0.633 90 G HN 0.674 nan 8.290 nan 0.000 0.506 91 D N 0.942 121.265 120.400 -0.128 0.000 2.515 91 D HA 0.379 5.016 4.640 -0.005 0.000 0.232 91 D C 0.631 176.824 176.300 -0.178 0.000 1.157 91 D CA 0.484 54.401 54.000 -0.138 0.000 0.871 91 D CB 1.336 42.098 40.800 -0.062 0.000 1.200 91 D HN 0.385 nan 8.370 nan 0.000 0.466 92 V N 3.056 122.847 119.914 -0.204 0.000 2.398 92 V HA 0.227 4.344 4.120 -0.005 0.000 0.286 92 V C 0.153 176.190 176.094 -0.095 0.000 1.026 92 V CA -0.896 61.335 62.300 -0.114 0.000 0.868 92 V CB 1.366 33.131 31.823 -0.098 0.000 0.982 92 V HN 0.284 nan 8.190 nan 0.000 0.443 93 L N 4.570 125.782 121.223 -0.020 0.000 2.379 93 L HA 0.535 4.871 4.340 -0.005 0.000 0.269 93 L C 0.005 176.868 176.870 -0.012 0.000 1.084 93 L CA -0.027 54.792 54.840 -0.036 0.000 0.802 93 L CB 1.317 43.371 42.059 -0.009 0.000 1.175 93 L HN 0.650 nan 8.230 nan 0.000 0.448 94 M N 3.338 122.915 119.600 -0.038 0.000 2.036 94 M HA 0.401 4.877 4.480 -0.005 0.000 0.337 94 M C -1.475 174.805 176.300 -0.033 0.000 1.012 94 M CA -0.616 54.669 55.300 -0.026 0.000 0.962 94 M CB 0.736 33.310 32.600 -0.042 0.000 1.423 94 M HN 0.228 nan 8.290 nan 0.000 0.405 95 V N 4.280 124.189 119.914 -0.008 0.000 2.368 95 V HA 0.341 4.458 4.120 -0.005 0.000 0.266 95 V C 0.182 176.255 176.094 -0.035 0.000 1.045 95 V CA -0.315 61.962 62.300 -0.039 0.000 0.899 95 V CB 1.005 32.775 31.823 -0.089 0.000 1.006 95 V HN 0.754 nan 8.190 nan 0.000 0.470 96 T N 4.911 119.397 114.554 -0.113 0.000 2.771 96 T HA 0.545 4.891 4.350 -0.005 0.000 0.281 96 T C -0.236 174.344 174.700 -0.200 0.000 0.982 96 T CA -0.333 61.608 62.100 -0.264 0.000 0.978 96 T CB 1.474 70.009 68.868 -0.556 0.000 0.930 96 T HN 0.370 nan 8.240 nan 0.000 0.447 97 V N 4.085 123.924 119.914 -0.125 0.000 2.325 97 V HA 0.291 4.407 4.120 -0.005 0.000 0.280 97 V C -0.061 176.106 176.094 0.121 0.000 1.016 97 V CA -1.322 61.035 62.300 0.094 0.000 0.818 97 V CB 0.811 32.731 31.823 0.162 0.000 1.019 97 V HN 0.848 nan 8.190 nan 0.000 0.434 98 W N 3.501 124.872 121.300 0.117 0.000 2.257 98 W HA 0.088 4.745 4.660 -0.005 0.000 0.337 98 W C 0.978 177.576 176.519 0.132 0.000 1.321 98 W CA 0.481 57.883 57.345 0.095 0.000 1.267 98 W CB 0.377 29.873 29.460 0.061 0.000 1.187 98 W HN 0.777 nan 8.180 nan 0.000 0.565 99 D N 0.565 121.090 120.400 0.209 0.000 3.006 99 D HA -0.200 4.437 4.640 -0.005 0.000 0.205 99 D C -0.450 175.661 176.300 -0.316 0.000 1.075 99 D CA 1.352 55.344 54.000 -0.013 0.000 1.000 99 D CB -1.381 39.417 40.800 -0.004 0.000 1.097 99 D HN 0.565 nan 8.370 nan 0.000 0.426 100 H N -1.766 117.346 119.070 0.069 0.000 2.429 100 H HA 0.256 4.809 4.556 -0.005 0.000 0.231 100 H C -1.929 173.410 175.328 0.019 0.000 1.416 100 H CA -1.152 54.932 56.048 0.060 0.000 1.443 100 H CB 1.200 31.021 29.762 0.099 0.000 1.591 100 H HN -0.068 nan 8.280 nan 0.000 0.507 101 P HA -0.208 nan 4.420 nan 0.000 0.219 101 P C 1.649 178.962 177.300 0.022 0.000 1.146 101 P CA 1.053 64.156 63.100 0.005 0.000 0.808 101 P CB 0.475 32.166 31.700 -0.016 0.000 0.779 102 E N 0.095 120.329 120.200 0.056 0.000 2.338 102 E HA -0.119 4.227 4.350 -0.005 0.000 0.197 102 E C 1.565 178.179 176.600 0.023 0.000 1.007 102 E CA 1.070 57.499 56.400 0.048 0.000 0.849 102 E CB -0.885 28.866 29.700 0.084 0.000 0.774 102 E HN 0.303 nan 8.360 nan 0.000 0.506 103 L N 0.279 121.532 121.223 0.050 0.000 2.349 103 L HA 0.054 4.391 4.340 -0.005 0.000 0.200 103 L C 2.496 179.371 176.870 0.007 0.000 1.064 103 L CA 1.016 55.855 54.840 -0.002 0.000 0.821 103 L CB -0.518 41.581 42.059 0.068 0.000 1.027 103 L HN -0.000 nan 8.230 nan 0.000 0.476 104 T N -0.443 114.122 114.554 0.019 0.000 2.720 104 T HA -0.130 4.217 4.350 -0.005 0.000 0.268 104 T C 0.966 175.645 174.700 -0.035 0.000 1.037 104 T CA 1.889 63.972 62.100 -0.029 0.000 1.144 104 T CB -0.349 68.457 68.868 -0.103 0.000 0.864 104 T HN 0.399 nan 8.240 nan 0.000 0.444 105 T N -0.556 113.979 114.554 -0.033 0.000 3.410 105 T HA 0.414 4.761 4.350 -0.005 0.000 0.328 105 T C -2.467 172.221 174.700 -0.020 0.000 1.567 105 T CA -1.395 60.687 62.100 -0.031 0.000 1.626 105 T CB 1.419 70.258 68.868 -0.047 0.000 0.939 105 T HN 0.029 nan 8.240 nan 0.000 0.656 106 P HA 0.141 nan 4.420 nan 0.000 0.221 106 P C 1.037 178.328 177.300 -0.014 0.000 1.150 106 P CA 0.534 63.615 63.100 -0.032 0.000 0.800 106 P CB 0.084 31.748 31.700 -0.060 0.000 0.787 107 A N -1.153 121.665 122.820 -0.003 0.000 2.574 107 A HA 0.628 4.944 4.320 -0.005 0.000 0.283 107 A C 0.847 178.462 177.584 0.052 0.000 1.270 107 A CA 0.195 52.242 52.037 0.015 0.000 0.945 107 A CB -0.601 18.404 19.000 0.009 0.000 1.127 107 A HN 0.307 nan 8.150 nan 0.000 0.522 108 G N -0.468 108.359 108.800 0.045 0.000 2.631 108 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.504 108 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.504 108 G C -0.003 174.902 174.900 0.009 0.000 1.306 108 G CA 0.020 45.164 45.100 0.074 0.000 0.897 108 G HN 0.355 nan 8.290 nan 0.000 0.520 109 Q N -0.798 118.928 119.800 -0.123 0.000 2.281 109 Q HA 0.288 4.625 4.340 -0.005 0.000 0.215 109 Q C 1.669 177.479 176.000 -0.317 0.000 0.867 109 Q CA 0.622 56.251 55.803 -0.290 0.000 0.940 109 Q CB 0.595 29.081 28.738 -0.420 0.000 1.111 109 Q HN 0.692 nan 8.270 nan 0.000 0.513 110 Y N 0.556 120.853 120.300 -0.004 0.000 2.347 110 Y HA 0.139 4.686 4.550 -0.005 0.000 0.294 110 Y C 0.959 176.861 175.900 0.002 0.000 1.117 110 Y CA -0.245 57.855 58.100 -0.001 0.000 1.184 110 Y CB 0.221 38.681 38.460 -0.000 0.000 1.047 110 Y HN -0.132 nan 8.280 nan 0.000 0.546 111 R N 1.710 122.318 120.500 0.180 0.000 2.594 111 R HA 0.154 4.490 4.340 -0.005 0.000 0.272 111 R C 0.546 176.883 176.300 0.062 0.000 1.074 111 R CA 0.099 56.262 56.100 0.105 0.000 1.105 111 R CB 0.535 30.889 30.300 0.089 0.000 1.008 111 R HN 0.200 nan 8.270 nan 0.000 0.472 112 S N 1.008 116.741 115.700 0.054 0.000 2.572 112 S HA 0.099 4.566 4.470 -0.005 0.000 0.279 112 S C 1.364 175.985 174.600 0.034 0.000 1.341 112 S CA -0.230 57.993 58.200 0.038 0.000 1.043 112 S CB 1.618 64.842 63.200 0.039 0.000 0.887 112 S HN 0.704 nan 8.310 nan 0.000 0.516 113 A N 2.869 125.700 122.820 0.018 0.000 1.997 113 A HA -0.132 4.185 4.320 -0.005 0.000 0.221 113 A C 2.368 179.970 177.584 0.031 0.000 1.172 113 A CA 2.194 54.238 52.037 0.013 0.000 0.645 113 A CB -1.623 17.372 19.000 -0.007 0.000 0.813 113 A HN 1.251 nan 8.150 nan 0.000 0.454 114 S N -0.279 115.440 115.700 0.032 0.000 2.428 114 S HA -0.085 4.382 4.470 -0.005 0.000 0.230 114 S C 0.997 175.668 174.600 0.118 0.000 1.014 114 S CA 1.104 59.332 58.200 0.047 0.000 0.957 114 S CB -0.269 62.941 63.200 0.015 0.000 0.784 114 S HN 0.531 nan 8.310 nan 0.000 0.499 115 D N 1.693 122.156 120.400 0.104 0.000 2.340 115 D HA 0.089 4.726 4.640 -0.005 0.000 0.220 115 D C 1.210 177.574 176.300 0.108 0.000 1.039 115 D CA 1.070 55.147 54.000 0.129 0.000 0.866 115 D CB 0.244 41.100 40.800 0.093 0.000 0.913 115 D HN 0.689 nan 8.370 nan 0.000 0.523 116 T N -3.034 111.574 114.554 0.091 0.000 3.337 116 T HA 0.436 4.783 4.350 -0.005 0.000 0.299 116 T C 0.792 175.535 174.700 0.072 0.000 0.998 116 T CA -0.579 61.558 62.100 0.061 0.000 0.948 116 T CB 0.626 69.515 68.868 0.036 0.000 1.170 116 T HN -0.033 nan 8.240 nan 0.000 0.508 117 G N 1.062 109.938 108.800 0.126 0.000 2.537 117 G HA2 0.507 4.464 3.960 -0.005 0.000 0.297 117 G HA3 0.507 4.464 3.960 -0.005 0.000 0.297 117 G C -0.593 174.430 174.900 0.205 0.000 1.310 117 G CA -0.989 44.194 45.100 0.138 0.000 1.027 117 G HN 0.407 nan 8.290 nan 0.000 0.505 118 N N 0.386 119.206 118.700 0.199 0.000 2.485 118 N HA 0.119 4.855 4.740 -0.005 0.000 0.243 118 N C -0.979 174.715 175.510 0.307 0.000 0.987 118 N CA -0.348 52.840 53.050 0.230 0.000 0.940 118 N CB 1.364 39.969 38.487 0.197 0.000 1.122 118 N HN 0.327 nan 8.380 nan 0.000 0.509 119 W N 1.377 122.696 121.300 0.031 0.000 2.193 119 W HA 0.076 4.733 4.660 -0.005 0.000 0.338 119 W C 0.497 177.033 176.519 0.028 0.000 1.310 119 W CA -0.513 56.845 57.345 0.022 0.000 1.243 119 W CB 0.266 29.738 29.460 0.021 0.000 1.165 119 W HN 0.100 nan 8.180 nan 0.000 0.566 120 V N 5.625 125.645 119.914 0.177 0.000 2.353 120 V HA 0.070 4.187 4.120 -0.005 0.000 0.264 120 V C 0.388 176.554 176.094 0.120 0.000 1.049 120 V CA -0.815 61.551 62.300 0.110 0.000 0.896 120 V CB -0.837 31.007 31.823 0.035 0.000 1.025 120 V HN 0.483 nan 8.190 nan 0.000 0.475 121 N N 2.416 121.200 118.700 0.141 0.000 2.347 121 N HA 0.094 4.831 4.740 -0.005 0.000 0.253 121 N C 1.586 177.148 175.510 0.087 0.000 1.274 121 N CA 0.288 53.420 53.050 0.137 0.000 0.941 121 N CB 0.409 38.973 38.487 0.128 0.000 1.200 121 N HN 0.682 nan 8.380 nan 0.000 0.514 122 S N -0.068 115.680 115.700 0.081 0.000 2.400 122 S HA -0.225 4.242 4.470 -0.005 0.000 0.232 122 S C 1.130 175.756 174.600 0.044 0.000 1.025 122 S CA 1.620 59.854 58.200 0.057 0.000 0.993 122 S CB -0.470 62.763 63.200 0.054 0.000 0.808 122 S HN 0.787 nan 8.310 nan 0.000 0.478 123 D N 0.845 121.273 120.400 0.047 0.000 2.349 123 D HA 0.212 4.848 4.640 -0.005 0.000 0.224 123 D C 1.340 177.660 176.300 0.034 0.000 1.029 123 D CA 0.594 54.617 54.000 0.038 0.000 0.879 123 D CB -0.896 39.928 40.800 0.040 0.000 0.906 123 D HN 0.674 nan 8.370 nan 0.000 0.528 124 G N 0.013 108.835 108.800 0.037 0.000 2.136 124 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.242 124 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.242 124 G C 0.359 175.278 174.900 0.031 0.000 0.989 124 G CA 0.631 45.746 45.100 0.026 0.000 0.682 124 G HN 0.778 nan 8.290 nan 0.000 0.522 125 T N -1.439 113.146 114.554 0.051 0.000 2.949 125 T HA 0.806 5.152 4.350 -0.005 0.000 0.287 125 T C 0.344 175.095 174.700 0.086 0.000 1.034 125 T CA -0.445 61.690 62.100 0.058 0.000 1.018 125 T CB 2.647 71.554 68.868 0.066 0.000 1.135 125 T HN 1.285 nan 8.240 nan 0.000 0.532 126 I N -1.836 118.787 120.570 0.088 0.000 2.797 126 I HA 0.791 4.958 4.170 -0.005 0.000 0.307 126 I C -1.007 175.204 176.117 0.155 0.000 1.033 126 I CA -1.596 59.784 61.300 0.132 0.000 1.071 126 I CB 1.756 39.827 38.000 0.120 0.000 1.255 126 I HN 0.626 nan 8.210 nan 0.000 0.445 127 F N 4.287 124.272 119.950 0.060 0.000 2.411 127 F HA 0.522 5.046 4.527 -0.005 0.000 0.350 127 F C -1.328 174.511 175.800 0.066 0.000 1.114 127 F CA -0.289 57.732 58.000 0.035 0.000 1.135 127 F CB 0.768 39.754 39.000 -0.022 0.000 1.120 127 F HN 0.480 nan 8.300 nan 0.000 0.495 128 Y N 7.839 127.545 120.300 -0.991 0.000 2.425 128 Y HA 0.498 5.045 4.550 -0.005 0.000 0.344 128 Y C -2.397 172.836 175.900 -1.112 0.000 0.969 128 Y CA -2.834 54.810 58.100 -0.759 0.000 1.052 128 Y CB 1.569 39.799 38.460 -0.383 0.000 1.215 128 Y HN 0.482 nan 8.280 nan 0.000 0.451 129 P HA -0.040 nan 4.420 nan 0.000 0.267 129 P C -0.628 176.177 177.300 -0.826 0.000 1.201 129 P CA 1.056 63.553 63.100 -1.005 0.000 0.775 129 P CB 0.363 31.287 31.700 -1.293 0.000 0.854 130 Y N -0.674 119.386 120.300 -0.400 0.000 2.769 130 Y HA -0.315 4.232 4.550 -0.005 0.000 0.487 130 Y C 1.787 177.351 175.900 -0.561 0.000 1.131 130 Y CA 1.626 59.314 58.100 -0.688 0.000 2.888 130 Y CB -2.633 35.167 38.460 -1.100 0.000 0.920 130 Y HN 0.474 nan 8.280 nan 0.000 0.553 131 I N -1.907 118.542 120.570 -0.202 0.000 3.228 131 I HA 0.554 4.721 4.170 -0.005 0.000 0.279 131 I C 1.625 177.700 176.117 -0.069 0.000 1.221 131 I CA 0.998 62.290 61.300 -0.014 0.000 1.458 131 I CB 0.025 38.067 38.000 0.071 0.000 1.105 131 I HN 0.670 nan 8.210 nan 0.000 0.445 132 G N 2.202 110.834 108.800 -0.281 0.000 2.496 132 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.243 132 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.243 132 G C -0.423 174.336 174.900 -0.234 0.000 1.176 132 G CA -0.116 44.836 45.100 -0.246 0.000 0.940 132 G HN 0.421 nan 8.290 nan 0.000 0.573 133 K N 0.108 120.518 120.400 0.017 0.000 2.276 133 K HA 0.541 4.858 4.320 -0.005 0.000 0.283 133 K C -0.299 176.308 176.600 0.011 0.000 1.044 133 K CA -0.300 56.017 56.287 0.050 0.000 0.944 133 K CB 1.766 34.331 32.500 0.109 0.000 1.012 133 K HN 0.435 nan 8.250 nan 0.000 0.472 134 V N 3.000 122.917 119.914 0.005 0.000 2.540 134 V HA 0.130 4.247 4.120 -0.005 0.000 0.302 134 V C -0.386 175.712 176.094 0.007 0.000 1.035 134 V CA -0.933 61.363 62.300 -0.008 0.000 0.873 134 V CB 1.611 33.410 31.823 -0.041 0.000 0.992 134 V HN 0.653 nan 8.190 nan 0.000 0.428 135 Q N 2.773 122.574 119.800 0.003 0.000 2.288 135 Q HA 0.418 4.754 4.340 -0.005 0.000 0.258 135 Q C 0.235 176.231 176.000 -0.007 0.000 0.957 135 Q CA 0.248 56.053 55.803 0.004 0.000 0.919 135 Q CB 1.520 30.260 28.738 0.004 0.000 1.185 135 Q HN 0.750 nan 8.270 nan 0.000 0.408 136 V N 0.864 120.775 119.914 -0.005 0.000 3.251 136 V HA 0.582 4.699 4.120 -0.005 0.000 0.239 136 V C 0.644 176.723 176.094 -0.025 0.000 1.332 136 V CA 0.170 62.461 62.300 -0.015 0.000 1.224 136 V CB -0.619 31.198 31.823 -0.010 0.000 1.004 136 V HN 0.688 nan 8.190 nan 0.000 0.464 137 A N 1.310 124.117 122.820 -0.022 0.000 2.546 137 A HA 0.471 4.788 4.320 -0.005 0.000 0.243 137 A C 1.645 179.198 177.584 -0.051 0.000 1.063 137 A CA 1.108 53.121 52.037 -0.040 0.000 0.757 137 A CB -0.884 18.099 19.000 -0.028 0.000 0.991 137 A HN 2.226 nan 8.150 nan 0.000 0.503 138 G N 1.782 110.532 108.800 -0.083 0.000 2.176 138 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.253 138 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.253 138 G C 0.312 175.164 174.900 -0.081 0.000 0.979 138 G CA 0.756 45.805 45.100 -0.085 0.000 0.641 138 G HN 0.843 nan 8.290 nan 0.000 0.530 139 K N 0.594 120.950 120.400 -0.072 0.000 2.168 139 K HA 0.647 4.964 4.320 -0.005 0.000 0.239 139 K C 0.638 177.207 176.600 -0.051 0.000 0.999 139 K CA 0.051 56.307 56.287 -0.052 0.000 0.900 139 K CB 1.134 33.614 32.500 -0.034 0.000 1.111 139 K HN 0.286 nan 8.250 nan 0.000 0.452 140 T N -2.667 111.872 114.554 -0.025 0.000 2.943 140 T HA 0.169 4.516 4.350 -0.005 0.000 0.284 140 T C 1.428 176.140 174.700 0.021 0.000 1.015 140 T CA -0.833 61.271 62.100 0.006 0.000 1.042 140 T CB 1.248 70.120 68.868 0.006 0.000 1.055 140 T HN 0.354 nan 8.240 nan 0.000 0.500 141 V N -0.031 119.914 119.914 0.052 0.000 2.392 141 V HA -0.137 3.980 4.120 -0.005 0.000 0.249 141 V C 2.395 178.501 176.094 0.021 0.000 1.059 141 V CA 1.950 64.272 62.300 0.037 0.000 1.051 141 V CB -1.745 30.111 31.823 0.055 0.000 0.658 141 V HN 0.877 nan 8.190 nan 0.000 0.455 142 S N -0.025 115.691 115.700 0.027 0.000 2.359 142 S HA -0.286 4.181 4.470 -0.005 0.000 0.224 142 S C 2.021 176.624 174.600 0.004 0.000 1.035 142 S CA 2.199 60.410 58.200 0.018 0.000 1.018 142 S CB -0.446 62.766 63.200 0.020 0.000 0.876 142 S HN 0.754 nan 8.310 nan 0.000 0.448 143 Q N 0.304 120.104 119.800 -0.000 0.000 2.030 143 Q HA -0.103 4.234 4.340 -0.005 0.000 0.204 143 Q C 2.345 178.335 176.000 -0.017 0.000 0.986 143 Q CA 1.671 57.469 55.803 -0.009 0.000 0.843 143 Q CB -0.391 28.339 28.738 -0.013 0.000 0.904 143 Q HN 0.364 nan 8.270 nan 0.000 0.420 144 V N 0.924 120.825 119.914 -0.022 0.000 2.332 144 V HA -0.319 3.798 4.120 -0.005 0.000 0.248 144 V C 2.312 178.374 176.094 -0.053 0.000 1.055 144 V CA 2.199 64.475 62.300 -0.040 0.000 1.038 144 V CB -0.720 31.077 31.823 -0.044 0.000 0.651 144 V HN 0.365 nan 8.190 nan 0.000 0.450 145 R N -0.038 120.441 120.500 -0.034 0.000 2.091 145 R HA -0.209 4.128 4.340 -0.005 0.000 0.238 145 R C 2.388 178.673 176.300 -0.025 0.000 1.136 145 R CA 1.780 57.862 56.100 -0.029 0.000 0.959 145 R CB -0.228 30.075 30.300 0.005 0.000 0.856 145 R HN 0.531 nan 8.270 nan 0.000 0.437 146 Q N 0.627 120.418 119.800 -0.016 0.000 2.050 146 Q HA -0.188 4.149 4.340 -0.005 0.000 0.202 146 Q C 1.768 177.756 176.000 -0.019 0.000 0.980 146 Q CA 1.635 57.431 55.803 -0.011 0.000 0.840 146 Q CB -0.540 28.193 28.738 -0.007 0.000 0.898 146 Q HN 0.437 nan 8.270 nan 0.000 0.424 147 D N 0.842 121.225 120.400 -0.027 0.000 2.104 147 D HA -0.112 4.525 4.640 -0.005 0.000 0.194 147 D C 1.964 178.239 176.300 -0.042 0.000 0.994 147 D CA 0.933 54.916 54.000 -0.029 0.000 0.830 147 D CB -0.191 40.590 40.800 -0.032 0.000 0.959 147 D HN 0.212 nan 8.370 nan 0.000 0.452 148 I N 0.028 120.549 120.570 -0.082 0.000 2.315 148 I HA -0.229 3.938 4.170 -0.005 0.000 0.248 148 I C 2.283 178.362 176.117 -0.062 0.000 1.117 148 I CA 1.085 62.309 61.300 -0.126 0.000 1.404 148 I CB -0.497 37.334 38.000 -0.281 0.000 1.071 148 I HN 0.035 nan 8.210 nan 0.000 0.419 149 T N 0.724 115.256 114.554 -0.036 0.000 2.652 149 T HA -0.177 4.170 4.350 -0.005 0.000 0.267 149 T C 2.132 176.842 174.700 0.017 0.000 1.039 149 T CA 2.027 64.128 62.100 0.002 0.000 1.153 149 T CB -0.376 68.498 68.868 0.010 0.000 0.863 149 T HN 0.517 nan 8.240 nan 0.000 0.428 150 S N 2.341 118.046 115.700 0.009 0.000 2.353 150 S HA -0.178 4.289 4.470 -0.005 0.000 0.222 150 S C 2.061 176.679 174.600 0.030 0.000 1.035 150 S CA 1.033 59.242 58.200 0.014 0.000 1.025 150 S CB -0.519 62.685 63.200 0.007 0.000 0.902 150 S HN 0.439 nan 8.310 nan 0.000 0.440 151 R N 0.384 120.908 120.500 0.040 0.000 2.120 151 R HA 0.119 4.456 4.340 -0.005 0.000 0.234 151 R C 2.074 178.469 176.300 0.158 0.000 1.123 151 R CA 0.946 57.095 56.100 0.083 0.000 0.975 151 R CB -0.510 29.835 30.300 0.075 0.000 0.866 151 R HN 0.272 nan 8.270 nan 0.000 0.446 152 L N 0.573 121.880 121.223 0.139 0.000 2.478 152 L HA -0.034 4.303 4.340 -0.005 0.000 0.223 152 L C 1.572 178.542 176.870 0.167 0.000 1.140 152 L CA 1.680 56.648 54.840 0.213 0.000 0.842 152 L CB -0.384 41.759 42.059 0.139 0.000 0.953 152 L HN 0.070 nan 8.230 nan 0.000 0.452 153 T N -1.641 112.961 114.554 0.080 0.000 2.881 153 T HA -0.176 4.171 4.350 -0.005 0.000 0.270 153 T C 1.791 176.472 174.700 -0.032 0.000 1.068 153 T CA 1.670 63.785 62.100 0.025 0.000 1.131 153 T CB -0.276 68.596 68.868 0.007 0.000 0.871 153 T HN 0.578 nan 8.240 nan 0.000 0.479 154 T N -0.504 113.993 114.554 -0.094 0.000 3.085 154 T HA -0.018 4.329 4.350 -0.005 0.000 0.263 154 T C 1.388 175.789 174.700 -0.498 0.000 1.127 154 T CA 0.653 62.561 62.100 -0.319 0.000 1.103 154 T CB -0.328 68.262 68.868 -0.463 0.000 0.921 154 T HN 0.520 nan 8.240 nan 0.000 0.510 155 Y N 0.989 121.260 120.300 -0.049 0.000 2.581 155 Y HA 0.494 5.041 4.550 -0.005 0.000 0.271 155 Y C 1.018 176.845 175.900 -0.122 0.000 1.100 155 Y CA -1.008 57.018 58.100 -0.124 0.000 1.281 155 Y CB 0.505 38.841 38.460 -0.207 0.000 1.237 155 Y HN 0.341 nan 8.280 nan 0.000 0.514 156 I N -0.515 120.092 120.570 0.062 0.000 2.530 156 I HA 0.480 4.647 4.170 -0.005 0.000 0.297 156 I C -0.530 175.603 176.117 0.027 0.000 1.011 156 I CA -1.060 60.245 61.300 0.008 0.000 1.107 156 I CB 2.336 40.263 38.000 -0.122 0.000 1.285 156 I HN -0.029 nan 8.210 nan 0.000 0.436 157 E N 4.531 124.760 120.200 0.048 0.000 2.257 157 E HA 0.168 4.515 4.350 -0.005 0.000 0.278 157 E C -0.086 176.549 176.600 0.059 0.000 1.049 157 E CA -0.073 56.353 56.400 0.042 0.000 0.876 157 E CB 0.634 30.358 29.700 0.040 0.000 1.035 157 E HN 0.799 nan 8.360 nan 0.000 0.419 158 S N 3.962 119.687 115.700 0.041 0.000 3.477 158 S HA -0.097 4.370 4.470 -0.005 0.000 0.426 158 S C -2.522 172.119 174.600 0.068 0.000 0.874 158 S CA -0.106 58.120 58.200 0.044 0.000 1.341 158 S CB -0.755 62.468 63.200 0.038 0.000 0.917 158 S HN 0.534 nan 8.310 nan 0.000 0.607 159 P HA 0.346 nan 4.420 nan 0.000 0.281 159 P C -0.689 176.674 177.300 0.106 0.000 1.252 159 P CA -0.281 62.871 63.100 0.087 0.000 0.778 159 P CB 0.616 32.353 31.700 0.062 0.000 0.895 160 Q N 2.193 122.097 119.800 0.173 0.000 2.400 160 Q HA 0.410 4.747 4.340 -0.005 0.000 0.255 160 Q C -0.594 175.616 176.000 0.351 0.000 1.008 160 Q CA -0.496 55.427 55.803 0.200 0.000 0.841 160 Q CB 1.394 30.231 28.738 0.165 0.000 1.220 160 Q HN 0.190 nan 8.270 nan 0.000 0.474 161 V N 2.060 122.127 119.914 0.255 0.000 2.680 161 V HA 0.471 4.587 4.120 -0.005 0.000 0.309 161 V C -0.443 175.815 176.094 0.275 0.000 1.052 161 V CA -0.717 61.722 62.300 0.232 0.000 0.908 161 V CB 2.398 34.261 31.823 0.067 0.000 1.001 161 V HN 0.581 nan 8.190 nan 0.000 0.431 162 D N 1.815 122.375 120.400 0.266 0.000 2.477 162 D HA 0.792 5.429 4.640 -0.005 0.000 0.234 162 D C -1.487 174.843 176.300 0.051 0.000 1.048 162 D CA -0.245 53.879 54.000 0.206 0.000 0.959 162 D CB 2.486 43.504 40.800 0.365 0.000 1.408 162 D HN 0.287 nan 8.370 nan 0.000 0.496 163 V N 1.195 121.132 119.914 0.039 0.000 2.777 163 V HA 0.643 4.760 4.120 -0.005 0.000 0.306 163 V C -0.508 175.591 176.094 0.008 0.000 1.112 163 V CA -0.628 61.668 62.300 -0.006 0.000 0.917 163 V CB 1.560 33.364 31.823 -0.031 0.000 1.018 163 V HN 0.788 nan 8.190 nan 0.000 0.426 164 S N 4.156 119.846 115.700 -0.015 0.000 2.794 164 S HA 0.760 5.227 4.470 -0.005 0.000 0.299 164 S C -1.227 173.314 174.600 -0.099 0.000 1.179 164 S CA -0.949 57.237 58.200 -0.023 0.000 0.838 164 S CB 2.043 65.244 63.200 0.001 0.000 1.206 164 S HN 0.414 nan 8.310 nan 0.000 0.523 165 I N 1.806 122.253 120.570 -0.204 0.000 2.306 165 I HA 0.406 4.572 4.170 -0.005 0.000 0.288 165 I C 1.311 177.190 176.117 -0.397 0.000 1.036 165 I CA -0.609 60.420 61.300 -0.452 0.000 1.221 165 I CB 0.288 37.612 38.000 -1.126 0.000 1.385 165 I HN 0.969 nan 8.210 nan 0.000 0.472 166 A N 5.385 128.061 122.820 -0.240 0.000 2.014 166 A HA 0.371 4.688 4.320 -0.005 0.000 0.218 166 A C 1.083 178.572 177.584 -0.158 0.000 1.163 166 A CA 1.112 53.065 52.037 -0.141 0.000 0.652 166 A CB 0.127 19.087 19.000 -0.067 0.000 0.808 166 A HN 0.784 nan 8.150 nan 0.000 0.449 167 A N -1.121 121.541 122.820 -0.264 0.000 2.456 167 A HA 0.615 4.931 4.320 -0.005 0.000 0.288 167 A C -1.187 176.233 177.584 -0.274 0.000 1.042 167 A CA -0.512 51.411 52.037 -0.190 0.000 0.738 167 A CB 0.352 19.267 19.000 -0.142 0.000 1.266 167 A HN 0.180 nan 8.150 nan 0.000 0.407 168 F N 2.395 122.295 119.950 -0.084 0.000 2.406 168 F HA 0.396 4.920 4.527 -0.005 0.000 0.358 168 F C 1.471 177.243 175.800 -0.047 0.000 1.161 168 F CA 0.065 58.019 58.000 -0.077 0.000 1.185 168 F CB 0.979 39.887 39.000 -0.154 0.000 1.421 168 F HN 0.720 nan 8.300 nan 0.000 0.576 169 R N 0.013 120.554 120.500 0.069 0.000 2.394 169 R HA 0.015 4.351 4.340 -0.005 0.000 0.220 169 R C 2.051 178.363 176.300 0.020 0.000 0.887 169 R CA 0.820 56.925 56.100 0.008 0.000 1.034 169 R CB 0.411 30.647 30.300 -0.107 0.000 1.179 169 R HN 0.579 nan 8.270 nan 0.000 0.561 170 S N 0.359 116.081 115.700 0.037 0.000 2.406 170 S HA -0.015 4.452 4.470 -0.005 0.000 0.224 170 S C 0.795 175.331 174.600 -0.107 0.000 1.030 170 S CA 0.286 58.471 58.200 -0.025 0.000 0.958 170 S CB 0.138 63.317 63.200 -0.035 0.000 0.811 170 S HN 0.136 nan 8.310 nan 0.000 0.489 171 Q N 1.253 121.049 119.800 -0.006 0.000 2.337 171 Q HA 0.689 5.026 4.340 -0.005 0.000 0.266 171 Q C -0.914 175.208 176.000 0.204 0.000 1.023 171 Q CA -0.706 55.081 55.803 -0.027 0.000 0.829 171 Q CB 2.184 30.928 28.738 0.010 0.000 1.306 171 Q HN 0.544 nan 8.270 nan 0.000 0.449 172 K N -0.917 119.710 120.400 0.379 0.000 2.607 172 K HA 0.746 5.063 4.320 -0.005 0.000 0.287 172 K C -1.567 174.924 176.600 -0.182 0.000 0.996 172 K CA -0.812 55.500 56.287 0.042 0.000 0.876 172 K CB 1.301 33.776 32.500 -0.043 0.000 1.496 172 K HN 0.334 nan 8.250 nan 0.000 0.415 173 V N 0.951 120.669 119.914 -0.327 0.000 2.962 173 V HA 0.419 4.536 4.120 -0.005 0.000 0.313 173 V C -1.639 174.154 176.094 -0.502 0.000 1.099 173 V CA -0.900 61.170 62.300 -0.383 0.000 0.971 173 V CB 1.719 33.462 31.823 -0.134 0.000 1.028 173 V HN 0.697 nan 8.190 nan 0.000 0.430 174 Y N 1.710 122.033 120.300 0.037 0.000 2.417 174 Y HA 0.536 5.083 4.550 -0.005 0.000 0.336 174 Y C 0.107 176.042 175.900 0.059 0.000 0.961 174 Y CA -0.914 57.213 58.100 0.045 0.000 1.215 174 Y CB 1.374 39.858 38.460 0.039 0.000 1.120 174 Y HN 0.293 nan 8.280 nan 0.000 0.499 175 V N 4.352 124.361 119.914 0.158 0.000 2.270 175 V HA 0.307 4.424 4.120 -0.005 0.000 0.263 175 V C 0.129 176.305 176.094 0.136 0.000 1.066 175 V CA -0.563 61.810 62.300 0.121 0.000 0.857 175 V CB -0.233 31.627 31.823 0.060 0.000 1.099 175 V HN 0.873 nan 8.190 nan 0.000 0.476 176 T N 0.714 115.380 114.554 0.187 0.000 2.949 176 T HA 0.971 5.318 4.350 -0.005 0.000 0.287 176 T C 0.387 175.196 174.700 0.182 0.000 1.034 176 T CA -0.059 62.163 62.100 0.202 0.000 1.018 176 T CB 2.267 71.287 68.868 0.252 0.000 1.135 176 T HN 1.313 nan 8.240 nan 0.000 0.532 177 G N 0.547 109.432 108.800 0.142 0.000 2.337 177 G HA2 -0.024 3.933 3.960 -0.005 0.000 0.197 177 G HA3 -0.024 3.933 3.960 -0.005 0.000 0.197 177 G C -0.957 173.890 174.900 -0.088 0.000 1.238 177 G CA -0.714 44.328 45.100 -0.095 0.000 1.119 177 G HN 0.713 nan 8.290 nan 0.000 0.514 178 E N 1.197 121.291 120.200 -0.177 0.000 2.392 178 E HA 0.361 4.708 4.350 -0.005 0.000 0.307 178 E C 0.773 177.329 176.600 -0.073 0.000 1.505 178 E CA 0.280 56.620 56.400 -0.100 0.000 1.716 178 E CB 0.234 29.869 29.700 -0.109 0.000 1.450 178 E HN 1.031 nan 8.360 nan 0.000 0.484 179 V N -2.919 116.967 119.914 -0.046 0.000 2.881 179 V HA 0.655 4.771 4.120 -0.005 0.000 0.316 179 V C 1.460 177.544 176.094 -0.017 0.000 1.070 179 V CA -0.475 61.808 62.300 -0.027 0.000 0.976 179 V CB 1.643 33.458 31.823 -0.012 0.000 1.038 179 V HN 0.178 nan 8.190 nan 0.000 0.446 180 A N 2.738 125.548 122.820 -0.017 0.000 1.884 180 A HA -0.154 4.163 4.320 -0.005 0.000 0.219 180 A C 0.978 178.560 177.584 -0.003 0.000 1.197 180 A CA 2.259 54.288 52.037 -0.013 0.000 0.637 180 A CB -1.096 17.895 19.000 -0.015 0.000 0.827 180 A HN 1.014 nan 8.150 nan 0.000 0.450 181 N N -0.282 118.419 118.700 0.003 0.000 2.623 181 N HA 0.404 5.141 4.740 -0.005 0.000 0.256 181 N C -1.233 174.290 175.510 0.022 0.000 1.045 181 N CA -0.248 52.809 53.050 0.012 0.000 0.863 181 N CB 1.803 40.295 38.487 0.009 0.000 1.182 181 N HN 0.181 nan 8.380 nan 0.000 0.523 182 S N 1.095 116.814 115.700 0.032 0.000 2.576 182 S HA 0.742 5.209 4.470 -0.005 0.000 0.276 182 S C 0.801 175.438 174.600 0.061 0.000 1.339 182 S CA -0.366 57.865 58.200 0.053 0.000 1.039 182 S CB 1.237 64.475 63.200 0.064 0.000 0.902 182 S HN 0.754 nan 8.310 nan 0.000 0.516 183 G N 1.316 110.165 108.800 0.082 0.000 2.337 183 G HA2 0.229 4.186 3.960 -0.005 0.000 0.298 183 G HA3 0.229 4.186 3.960 -0.005 0.000 0.298 183 G C -1.829 173.133 174.900 0.103 0.000 1.335 183 G CA -1.132 44.023 45.100 0.091 0.000 0.875 183 G HN 0.552 nan 8.290 nan 0.000 0.579 184 K N 0.073 120.534 120.400 0.102 0.000 2.202 184 K HA 0.492 4.809 4.320 -0.005 0.000 0.264 184 K C -0.273 176.324 176.600 -0.006 0.000 1.010 184 K CA -0.019 56.294 56.287 0.043 0.000 0.940 184 K CB 0.748 33.282 32.500 0.057 0.000 0.983 184 K HN 0.512 nan 8.250 nan 0.000 0.475 185 Q N 0.581 120.347 119.800 -0.057 0.000 2.271 185 Q HA 0.336 4.673 4.340 -0.005 0.000 0.268 185 Q C -1.257 174.700 176.000 -0.072 0.000 1.021 185 Q CA -0.756 55.014 55.803 -0.055 0.000 0.802 185 Q CB 2.212 30.916 28.738 -0.055 0.000 1.282 185 Q HN 0.722 nan 8.270 nan 0.000 0.431 186 A N 3.327 126.109 122.820 -0.063 0.000 2.498 186 A HA 0.225 4.542 4.320 -0.005 0.000 0.239 186 A C 0.109 177.628 177.584 -0.109 0.000 1.068 186 A CA -0.176 51.827 52.037 -0.057 0.000 0.766 186 A CB 0.168 19.137 19.000 -0.051 0.000 1.003 186 A HN 0.612 nan 8.150 nan 0.000 0.497 187 I N 3.291 123.848 120.570 -0.022 0.000 2.452 187 I HA 0.181 4.348 4.170 -0.005 0.000 0.287 187 I C 1.236 177.226 176.117 -0.211 0.000 1.079 187 I CA 0.767 62.069 61.300 0.002 0.000 1.387 187 I CB -0.111 38.011 38.000 0.204 0.000 1.404 187 I HN 0.915 nan 8.210 nan 0.000 0.522 188 T N 2.874 117.130 114.554 -0.497 0.000 2.678 188 T HA 0.283 4.630 4.350 -0.005 0.000 0.260 188 T C 1.008 175.323 174.700 -0.641 0.000 0.932 188 T CA -0.676 60.613 62.100 -1.352 0.000 1.043 188 T CB 0.945 68.862 68.868 -1.586 0.000 1.413 188 T HN 0.537 nan 8.240 nan 0.000 0.568 189 N N -0.007 118.344 118.700 -0.582 0.000 2.461 189 N HA 0.080 4.817 4.740 -0.005 0.000 0.188 189 N C 0.158 175.750 175.510 0.136 0.000 1.134 189 N CA 0.030 53.103 53.050 0.039 0.000 0.878 189 N CB -0.193 38.370 38.487 0.126 0.000 0.972 189 N HN 0.645 nan 8.380 nan 0.000 0.456 190 I N 1.290 121.793 120.570 -0.112 0.000 2.404 190 I HA 0.343 4.510 4.170 -0.005 0.000 0.293 190 I C -2.344 173.488 176.117 -0.476 0.000 0.992 190 I CA -2.385 58.786 61.300 -0.216 0.000 1.149 190 I CB 1.800 39.677 38.000 -0.206 0.000 1.315 190 I HN -0.306 nan 8.210 nan 0.000 0.446 191 P HA 0.061 nan 4.420 nan 0.000 0.267 191 P C -0.916 176.095 177.300 -0.481 0.000 1.201 191 P CA -0.143 62.383 63.100 -0.957 0.000 0.775 191 P CB 0.552 31.814 31.700 -0.730 0.000 0.854 192 L N 2.864 123.852 121.223 -0.391 0.000 2.406 192 L HA 0.468 4.804 4.340 -0.005 0.000 0.270 192 L C -0.134 176.618 176.870 -0.197 0.000 0.982 192 L CA -0.029 54.667 54.840 -0.240 0.000 0.843 192 L CB 1.118 43.063 42.059 -0.190 0.000 1.225 192 L HN 0.458 nan 8.230 nan 0.000 0.412 193 T N 0.661 115.125 114.554 -0.150 0.000 2.948 193 T HA 0.446 4.793 4.350 -0.005 0.000 0.285 193 T C 1.355 176.024 174.700 -0.052 0.000 1.019 193 T CA -0.349 61.692 62.100 -0.099 0.000 1.013 193 T CB 1.302 70.113 68.868 -0.095 0.000 1.117 193 T HN 0.213 nan 8.240 nan 0.000 0.533 194 V N 0.921 120.833 119.914 -0.004 0.000 2.278 194 V HA -0.230 3.886 4.120 -0.005 0.000 0.251 194 V C 2.802 178.896 176.094 -0.001 0.000 1.062 194 V CA 1.993 64.305 62.300 0.019 0.000 1.038 194 V CB -0.955 30.911 31.823 0.072 0.000 0.646 194 V HN 0.792 nan 8.190 nan 0.000 0.447 195 M N -0.577 119.014 119.600 -0.015 0.000 2.108 195 M HA -0.173 4.304 4.480 -0.005 0.000 0.261 195 M C 2.082 178.362 176.300 -0.033 0.000 1.066 195 M CA 1.809 57.096 55.300 -0.021 0.000 1.107 195 M CB -1.226 31.354 32.600 -0.034 0.000 1.356 195 M HN 0.449 nan 8.290 nan 0.000 0.406 196 D N 0.173 120.540 120.400 -0.054 0.000 2.117 196 D HA -0.094 4.543 4.640 -0.005 0.000 0.197 196 D C 1.865 178.134 176.300 -0.052 0.000 0.987 196 D CA 1.644 55.605 54.000 -0.066 0.000 0.829 196 D CB -0.059 40.679 40.800 -0.102 0.000 0.961 196 D HN 0.334 nan 8.370 nan 0.000 0.460 197 A N 1.015 123.809 122.820 -0.044 0.000 1.968 197 A HA -0.100 4.217 4.320 -0.005 0.000 0.217 197 A C 2.201 179.777 177.584 -0.013 0.000 1.169 197 A CA 0.641 52.660 52.037 -0.030 0.000 0.638 197 A CB -0.298 18.689 19.000 -0.021 0.000 0.812 197 A HN 0.106 nan 8.150 nan 0.000 0.446 198 I N 0.596 121.162 120.570 -0.005 0.000 2.286 198 I HA -0.183 3.984 4.170 -0.005 0.000 0.245 198 I C 1.987 178.103 176.117 -0.001 0.000 1.104 198 I CA 1.147 62.450 61.300 0.006 0.000 1.397 198 I CB -1.543 36.470 38.000 0.021 0.000 1.072 198 I HN 0.411 nan 8.210 nan 0.000 0.417 199 N N 1.110 119.805 118.700 -0.009 0.000 2.171 199 N HA -0.069 4.668 4.740 -0.005 0.000 0.184 199 N C 1.862 177.361 175.510 -0.018 0.000 1.021 199 N CA 1.361 54.403 53.050 -0.013 0.000 0.854 199 N CB 0.118 38.594 38.487 -0.019 0.000 0.994 199 N HN 0.268 nan 8.380 nan 0.000 0.426 200 A N 1.026 123.831 122.820 -0.025 0.000 2.125 200 A HA 0.064 4.380 4.320 -0.005 0.000 0.219 200 A C 2.046 179.621 177.584 -0.015 0.000 1.156 200 A CA 1.393 53.415 52.037 -0.026 0.000 0.671 200 A CB -0.280 18.697 19.000 -0.038 0.000 0.794 200 A HN 0.327 nan 8.150 nan 0.000 0.459 201 A N -1.906 120.908 122.820 -0.010 0.000 2.251 201 A HA 0.432 4.749 4.320 -0.005 0.000 0.209 201 A C 1.689 179.270 177.584 -0.004 0.000 1.187 201 A CA 1.090 53.125 52.037 -0.002 0.000 0.823 201 A CB -0.758 18.244 19.000 0.005 0.000 0.846 201 A HN 1.783 nan 8.150 nan 0.000 0.486 202 G N -2.512 106.283 108.800 -0.009 0.000 2.157 202 G HA2 0.265 4.221 3.960 -0.005 0.000 0.239 202 G HA3 0.265 4.221 3.960 -0.005 0.000 0.239 202 G C 1.328 176.220 174.900 -0.014 0.000 0.982 202 G CA 0.404 45.497 45.100 -0.011 0.000 0.650 202 G HN 2.413 nan 8.290 nan 0.000 0.527 203 G N -1.462 107.332 108.800 -0.011 0.000 2.610 203 G HA2 0.163 4.120 3.960 -0.005 0.000 0.304 203 G HA3 0.163 4.120 3.960 -0.005 0.000 0.304 203 G C -0.189 174.700 174.900 -0.017 0.000 1.309 203 G CA -0.317 44.777 45.100 -0.011 0.000 0.906 203 G HN 1.219 nan 8.290 nan 0.000 0.521 204 L N 0.631 121.838 121.223 -0.026 0.000 2.399 204 L HA 0.658 4.995 4.340 -0.005 0.000 0.266 204 L C 1.371 178.202 176.870 -0.066 0.000 1.114 204 L CA -0.258 54.556 54.840 -0.042 0.000 0.804 204 L CB 1.149 43.180 42.059 -0.047 0.000 1.146 204 L HN 1.186 nan 8.230 nan 0.000 0.451 205 A N 1.646 124.426 122.820 -0.067 0.000 2.296 205 A HA 0.565 4.882 4.320 -0.005 0.000 0.264 205 A C 1.138 178.663 177.584 -0.097 0.000 1.097 205 A CA 0.386 52.382 52.037 -0.069 0.000 0.811 205 A CB 0.355 19.323 19.000 -0.055 0.000 1.072 205 A HN 0.926 nan 8.150 nan 0.000 0.495 206 A N 0.422 123.188 122.820 -0.089 0.000 1.841 206 A HA -0.094 4.223 4.320 -0.005 0.000 0.216 206 A C 0.933 178.441 177.584 -0.126 0.000 1.199 206 A CA 1.911 53.883 52.037 -0.109 0.000 0.621 206 A CB -0.953 17.998 19.000 -0.083 0.000 0.835 206 A HN 0.916 nan 8.150 nan 0.000 0.445 207 D N -0.097 120.247 120.400 -0.093 0.000 2.896 207 D HA 0.507 5.144 4.640 -0.005 0.000 0.240 207 D C -0.267 175.986 176.300 -0.079 0.000 1.193 207 D CA 0.375 54.323 54.000 -0.087 0.000 0.983 207 D CB -0.184 40.579 40.800 -0.062 0.000 1.074 207 D HN 0.398 nan 8.370 nan 0.000 0.496 208 A N 0.836 123.596 122.820 -0.101 0.000 2.288 208 A HA 0.354 4.671 4.320 -0.005 0.000 0.320 208 A C -0.053 177.526 177.584 -0.008 0.000 1.217 208 A CA -0.912 51.081 52.037 -0.072 0.000 0.840 208 A CB 0.905 19.859 19.000 -0.077 0.000 1.179 208 A HN 0.199 nan 8.150 nan 0.000 0.504 209 D N 3.843 124.258 120.400 0.024 0.000 2.671 209 D HA -0.003 4.634 4.640 -0.005 0.000 0.228 209 D C 1.082 177.510 176.300 0.213 0.000 1.102 209 D CA -0.485 53.582 54.000 0.111 0.000 1.044 209 D CB -0.108 40.722 40.800 0.050 0.000 1.113 209 D HN 0.621 nan 8.370 nan 0.000 0.480 210 W N 2.457 123.729 121.300 -0.047 0.000 2.721 210 W HA -0.014 4.642 4.660 -0.006 0.000 0.245 210 W C 0.705 177.230 176.519 0.010 0.000 1.276 210 W CA -0.075 57.257 57.345 -0.022 0.000 1.342 210 W CB -0.915 28.543 29.460 -0.004 0.000 1.135 210 W HN 0.216 nan 8.180 nan 0.000 0.654 211 R N 0.595 121.067 120.500 -0.047 0.000 2.276 211 R HA 0.039 4.376 4.340 -0.005 0.000 0.196 211 R C 0.410 176.673 176.300 -0.062 0.000 0.961 211 R CA 0.615 56.598 56.100 -0.194 0.000 1.024 211 R CB -0.097 30.093 30.300 -0.184 0.000 0.940 211 R HN 0.034 nan 8.270 nan 0.000 0.480 212 N N 0.366 119.068 118.700 0.003 0.000 2.553 212 N HA 0.105 4.842 4.740 -0.005 0.000 0.298 212 N C -0.894 174.639 175.510 0.039 0.000 1.596 212 N CA -0.081 52.983 53.050 0.023 0.000 0.910 212 N CB 1.510 40.020 38.487 0.039 0.000 1.336 212 N HN -0.144 nan 8.380 nan 0.000 0.497 213 V N 1.080 121.011 119.914 0.028 0.000 2.740 213 V HA 0.125 4.242 4.120 -0.005 0.000 0.303 213 V C 0.607 176.736 176.094 0.058 0.000 1.054 213 V CA -0.156 62.162 62.300 0.030 0.000 1.106 213 V CB 1.491 33.331 31.823 0.028 0.000 0.957 213 V HN -0.008 nan 8.190 nan 0.000 0.486 214 V N 6.046 126.023 119.914 0.104 0.000 2.326 214 V HA 0.339 4.455 4.120 -0.005 0.000 0.281 214 V C -0.353 175.806 176.094 0.108 0.000 1.015 214 V CA -0.486 61.889 62.300 0.124 0.000 0.823 214 V CB 1.309 33.257 31.823 0.209 0.000 1.009 214 V HN 0.639 nan 8.190 nan 0.000 0.436 215 L N 5.428 126.676 121.223 0.041 0.000 2.257 215 L HA 0.604 4.941 4.340 -0.005 0.000 0.290 215 L C 0.398 177.295 176.870 0.044 0.000 1.044 215 L CA 0.650 55.508 54.840 0.029 0.000 0.810 215 L CB 1.479 43.501 42.059 -0.062 0.000 1.193 215 L HN 0.651 nan 8.230 nan 0.000 0.425 216 T N 4.402 119.004 114.554 0.080 0.000 2.910 216 T HA 0.266 4.613 4.350 -0.005 0.000 0.323 216 T C -0.892 173.884 174.700 0.126 0.000 1.091 216 T CA -0.039 62.107 62.100 0.077 0.000 0.960 216 T CB -0.387 68.516 68.868 0.058 0.000 1.024 216 T HN 0.575 nan 8.240 nan 0.000 0.509 217 H N 3.135 122.209 119.070 0.005 0.000 2.539 217 H HA 0.343 4.896 4.556 -0.005 0.000 0.332 217 H C 0.331 175.652 175.328 -0.012 0.000 1.031 217 H CA -0.762 55.293 56.048 0.012 0.000 1.206 217 H CB 0.161 29.937 29.762 0.024 0.000 1.446 217 H HN 0.711 nan 8.280 nan 0.000 0.496 218 N N 3.865 122.318 118.700 -0.411 0.000 2.696 218 N HA -0.197 4.540 4.740 -0.005 0.000 0.256 218 N C 0.127 175.527 175.510 -0.183 0.000 1.031 218 N CA 0.450 53.283 53.050 -0.362 0.000 0.730 218 N CB -0.827 37.322 38.487 -0.562 0.000 0.894 218 N HN 1.156 nan 8.380 nan 0.000 0.544 219 G N 0.775 109.515 108.800 -0.100 0.000 2.370 219 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.293 219 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.293 219 G C -0.263 174.606 174.900 -0.053 0.000 0.992 219 G CA 1.081 46.145 45.100 -0.060 0.000 1.247 219 G HN 0.625 nan 8.290 nan 0.000 0.505 220 K N 0.561 120.939 120.400 -0.036 0.000 2.619 220 K HA 0.256 4.573 4.320 -0.005 0.000 0.251 220 K C -0.791 175.811 176.600 0.004 0.000 0.987 220 K CA -0.971 55.304 56.287 -0.019 0.000 0.844 220 K CB 1.103 33.588 32.500 -0.025 0.000 1.237 220 K HN 0.071 nan 8.250 nan 0.000 0.447 221 D N 2.455 122.857 120.400 0.004 0.000 2.525 221 D HA 0.049 4.686 4.640 -0.005 0.000 0.235 221 D C -0.586 175.717 176.300 0.004 0.000 1.137 221 D CA 0.966 54.972 54.000 0.011 0.000 0.868 221 D CB 1.129 41.936 40.800 0.012 0.000 1.180 221 D HN 0.403 nan 8.370 nan 0.000 0.465 222 T N 2.278 116.830 114.554 -0.004 0.000 2.991 222 T HA 0.246 4.592 4.350 -0.005 0.000 0.303 222 T C 0.044 174.730 174.700 -0.023 0.000 1.015 222 T CA -0.808 61.271 62.100 -0.035 0.000 1.007 222 T CB 2.088 70.882 68.868 -0.123 0.000 1.034 222 T HN 0.138 nan 8.240 nan 0.000 0.446 223 K N 2.607 123.005 120.400 -0.002 0.000 2.144 223 K HA 0.683 5.000 4.320 -0.005 0.000 0.270 223 K C -0.941 175.670 176.600 0.018 0.000 1.005 223 K CA -0.592 55.703 56.287 0.014 0.000 0.932 223 K CB 0.655 33.167 32.500 0.019 0.000 1.021 223 K HN 0.521 nan 8.250 nan 0.000 0.462 224 I N 2.067 122.649 120.570 0.021 0.000 2.534 224 I HA 0.050 4.217 4.170 -0.005 0.000 0.286 224 I C -0.758 175.357 176.117 -0.003 0.000 1.094 224 I CA -0.543 60.778 61.300 0.036 0.000 1.055 224 I CB 2.091 40.122 38.000 0.051 0.000 1.225 224 I HN 0.471 nan 8.210 nan 0.000 0.435 225 S N 6.655 122.335 115.700 -0.034 0.000 2.410 225 S HA 0.441 4.908 4.470 -0.005 0.000 0.304 225 S C 0.859 175.362 174.600 -0.161 0.000 1.095 225 S CA -0.587 57.545 58.200 -0.114 0.000 1.089 225 S CB 0.564 63.701 63.200 -0.105 0.000 0.968 225 S HN 0.630 nan 8.310 nan 0.000 0.480 226 L N 4.628 125.741 121.223 -0.184 0.000 2.395 226 L HA 0.043 4.380 4.340 -0.005 0.000 0.218 226 L C 1.986 178.630 176.870 -0.377 0.000 1.130 226 L CA 0.600 55.367 54.840 -0.122 0.000 0.826 226 L CB -0.560 41.577 42.059 0.131 0.000 0.941 226 L HN 0.801 nan 8.230 nan 0.000 0.451 227 Y N 1.437 121.099 120.300 -1.062 0.000 2.089 227 Y HA -0.286 4.261 4.550 -0.005 0.000 0.282 227 Y C 2.545 178.162 175.900 -0.472 0.000 1.139 227 Y CA 1.420 58.800 58.100 -1.199 0.000 1.123 227 Y CB -0.467 37.237 38.460 -1.259 0.000 0.980 227 Y HN 0.063 nan 8.280 nan 0.000 0.493 228 A N 0.919 123.410 122.820 -0.548 0.000 1.892 228 A HA -0.204 4.113 4.320 -0.005 0.000 0.218 228 A C 2.470 179.857 177.584 -0.328 0.000 1.188 228 A CA 1.981 53.747 52.037 -0.453 0.000 0.631 228 A CB -1.315 17.562 19.000 -0.206 0.000 0.822 228 A HN 0.653 nan 8.150 nan 0.000 0.447 229 L N -1.160 119.925 121.223 -0.230 0.000 1.961 229 L HA -0.168 4.169 4.340 -0.005 0.000 0.209 229 L C 2.879 179.672 176.870 -0.129 0.000 1.075 229 L CA 1.950 56.704 54.840 -0.144 0.000 0.749 229 L CB -0.281 41.729 42.059 -0.082 0.000 0.890 229 L HN 0.447 nan 8.230 nan 0.000 0.433 230 M N -1.367 118.179 119.600 -0.090 0.000 2.200 230 M HA -0.207 4.270 4.480 -0.005 0.000 0.265 230 M C 2.171 178.452 176.300 -0.032 0.000 1.066 230 M CA 1.562 56.854 55.300 -0.014 0.000 1.127 230 M CB -0.284 32.377 32.600 0.101 0.000 1.379 230 M HN 0.342 nan 8.290 nan 0.000 0.420 231 Q N 0.307 120.043 119.800 -0.108 0.000 2.204 231 Q HA -0.057 4.280 4.340 -0.005 0.000 0.198 231 Q C 1.587 177.452 176.000 -0.225 0.000 0.946 231 Q CA 0.811 56.546 55.803 -0.114 0.000 0.859 231 Q CB 0.504 29.212 28.738 -0.050 0.000 0.946 231 Q HN 0.167 nan 8.270 nan 0.000 0.474 232 K N -1.192 118.989 120.400 -0.365 0.000 2.348 232 K HA 0.244 4.561 4.320 -0.005 0.000 0.194 232 K C 0.821 177.309 176.600 -0.186 0.000 1.052 232 K CA 0.842 56.946 56.287 -0.305 0.000 1.004 232 K CB 0.978 33.222 32.500 -0.427 0.000 0.873 232 K HN 0.292 nan 8.250 nan 0.000 0.523 233 G N 2.773 111.473 108.800 -0.168 0.000 2.142 233 G HA2 -0.217 3.739 3.960 -0.005 0.000 0.225 233 G HA3 -0.217 3.739 3.960 -0.005 0.000 0.225 233 G C -0.664 174.172 174.900 -0.108 0.000 1.015 233 G CA 0.138 45.170 45.100 -0.113 0.000 0.716 233 G HN 0.280 nan 8.290 nan 0.000 0.508 234 D N 0.618 120.940 120.400 -0.129 0.000 2.468 234 D HA 0.382 5.019 4.640 -0.005 0.000 0.218 234 D C 1.771 178.010 176.300 -0.102 0.000 1.155 234 D CA -0.599 53.335 54.000 -0.110 0.000 0.924 234 D CB -0.104 40.624 40.800 -0.120 0.000 1.029 234 D HN 0.241 nan 8.370 nan 0.000 0.515 235 L N 2.468 123.635 121.223 -0.092 0.000 2.610 235 L HA -0.012 4.325 4.340 -0.005 0.000 0.232 235 L C 1.944 178.739 176.870 -0.126 0.000 1.149 235 L CA 0.221 55.001 54.840 -0.099 0.000 0.872 235 L CB -0.304 41.704 42.059 -0.086 0.000 0.992 235 L HN 0.319 nan 8.230 nan 0.000 0.447 236 T N -0.597 113.889 114.554 -0.113 0.000 2.962 236 T HA -0.124 4.223 4.350 -0.005 0.000 0.270 236 T C 1.829 176.430 174.700 -0.163 0.000 1.088 236 T CA 1.063 63.088 62.100 -0.125 0.000 1.127 236 T CB -0.028 68.796 68.868 -0.074 0.000 0.883 236 T HN 0.330 nan 8.240 nan 0.000 0.493 237 Q N 0.791 120.521 119.800 -0.117 0.000 2.425 237 Q HA 0.186 4.523 4.340 -0.005 0.000 0.204 237 Q C 0.621 176.582 176.000 -0.065 0.000 0.933 237 Q CA 0.130 55.910 55.803 -0.038 0.000 0.939 237 Q CB -0.160 28.563 28.738 -0.025 0.000 1.044 237 Q HN 0.342 nan 8.270 nan 0.000 0.513 238 N N 0.749 119.320 118.700 -0.214 0.000 2.509 238 N HA 0.151 4.888 4.740 -0.005 0.000 0.287 238 N C -1.389 173.877 175.510 -0.406 0.000 1.121 238 N CA -0.021 52.926 53.050 -0.171 0.000 0.977 238 N CB 0.556 38.972 38.487 -0.119 0.000 1.167 238 N HN -0.024 nan 8.380 nan 0.000 0.476 239 H N 0.459 119.512 119.070 -0.029 0.000 2.865 239 H HA 0.362 4.914 4.556 -0.005 0.000 0.362 239 H C -0.926 174.369 175.328 -0.054 0.000 1.114 239 H CA -0.793 55.243 56.048 -0.021 0.000 1.208 239 H CB 1.359 31.120 29.762 -0.002 0.000 1.727 239 H HN 0.367 nan 8.280 nan 0.000 0.534 240 L N 3.152 124.403 121.223 0.046 0.000 2.416 240 L HA 0.258 4.595 4.340 -0.005 0.000 0.272 240 L C -1.046 175.736 176.870 -0.146 0.000 1.161 240 L CA 0.124 54.901 54.840 -0.105 0.000 0.845 240 L CB 0.105 42.068 42.059 -0.160 0.000 1.119 240 L HN 0.509 nan 8.230 nan 0.000 0.464 241 L N 5.940 127.028 121.223 -0.226 0.000 2.307 241 L HA 0.400 4.737 4.340 -0.005 0.000 0.282 241 L C -0.784 175.905 176.870 -0.301 0.000 1.051 241 L CA -0.563 54.185 54.840 -0.153 0.000 0.804 241 L CB 0.911 42.925 42.059 -0.075 0.000 1.197 241 L HN 0.570 nan 8.230 nan 0.000 0.431 242 Y N -0.053 120.236 120.300 -0.018 0.000 2.631 242 Y HA 0.296 4.842 4.550 -0.005 0.000 0.328 242 Y C 0.566 176.539 175.900 0.121 0.000 1.118 242 Y CA -0.724 57.426 58.100 0.082 0.000 1.206 242 Y CB 0.864 39.391 38.460 0.111 0.000 1.337 242 Y HN 0.455 nan 8.280 nan 0.000 0.515 243 H N 0.344 119.556 119.070 0.237 0.000 2.964 243 H HA 0.197 4.750 4.556 -0.005 0.000 0.328 243 H C 0.909 176.324 175.328 0.144 0.000 1.030 243 H CA 1.529 57.657 56.048 0.133 0.000 1.445 243 H CB 0.332 30.164 29.762 0.118 0.000 1.449 243 H HN 0.931 nan 8.280 nan 0.000 0.581 244 G N 4.455 112.946 108.800 -0.515 0.000 2.258 244 G HA2 -0.260 3.696 3.960 -0.005 0.000 0.233 244 G HA3 -0.260 3.696 3.960 -0.005 0.000 0.233 244 G C 0.026 174.925 174.900 -0.001 0.000 1.006 244 G CA 0.155 45.055 45.100 -0.333 0.000 0.620 244 G HN 0.678 nan 8.290 nan 0.000 0.511 245 D N 0.754 121.185 120.400 0.053 0.000 2.515 245 D HA 0.386 5.023 4.640 -0.005 0.000 0.232 245 D C 0.876 177.267 176.300 0.152 0.000 1.157 245 D CA 0.690 54.769 54.000 0.132 0.000 0.871 245 D CB 0.539 41.421 40.800 0.137 0.000 1.200 245 D HN 0.470 nan 8.370 nan 0.000 0.466 246 I N 1.634 122.305 120.570 0.168 0.000 2.436 246 I HA 0.229 4.396 4.170 -0.005 0.000 0.289 246 I C -0.719 175.495 176.117 0.161 0.000 1.010 246 I CA -1.005 60.414 61.300 0.198 0.000 1.098 246 I CB 1.673 39.773 38.000 0.167 0.000 1.266 246 I HN 0.019 nan 8.210 nan 0.000 0.434 247 L N 7.507 128.832 121.223 0.170 0.000 2.318 247 L HA 0.496 4.833 4.340 -0.005 0.000 0.277 247 L C -1.344 175.648 176.870 0.204 0.000 1.008 247 L CA -0.222 54.705 54.840 0.146 0.000 0.846 247 L CB 0.929 43.042 42.059 0.090 0.000 1.220 247 L HN 0.396 nan 8.230 nan 0.000 0.423 248 F N 6.031 126.010 119.950 0.049 0.000 2.444 248 F HA 0.661 5.184 4.527 -0.005 0.000 0.342 248 F C -0.714 175.115 175.800 0.048 0.000 1.121 248 F CA -0.825 57.203 58.000 0.047 0.000 0.997 248 F CB 1.051 40.074 39.000 0.039 0.000 1.130 248 F HN 0.297 nan 8.300 nan 0.000 0.454 249 I N 8.762 128.898 120.570 -0.722 0.000 2.330 249 I HA 0.368 4.535 4.170 -0.005 0.000 0.286 249 I C -2.286 173.262 176.117 -0.949 0.000 1.025 249 I CA -2.338 58.615 61.300 -0.578 0.000 1.197 249 I CB 0.846 38.694 38.000 -0.254 0.000 1.358 249 I HN 0.425 nan 8.210 nan 0.000 0.467 250 P HA 0.192 nan 4.420 nan 0.000 0.272 250 P C -0.386 176.817 177.300 -0.162 0.000 1.230 250 P CA -0.370 62.517 63.100 -0.355 0.000 0.788 250 P CB 0.557 32.244 31.700 -0.020 0.000 0.949 251 S N 0.807 116.481 115.700 -0.043 0.000 2.681 251 S HA 0.167 4.634 4.470 -0.005 0.000 0.270 251 S C 0.961 175.558 174.600 -0.005 0.000 1.209 251 S CA -0.534 57.654 58.200 -0.021 0.000 0.988 251 S CB 0.051 63.258 63.200 0.011 0.000 1.006 251 S HN 0.508 nan 8.310 nan 0.000 0.558 252 N N -0.117 118.571 118.700 -0.019 0.000 2.515 252 N HA -0.026 4.711 4.740 -0.005 0.000 0.191 252 N C 0.122 175.608 175.510 -0.040 0.000 1.182 252 N CA 0.311 53.343 53.050 -0.030 0.000 0.879 252 N CB -0.572 37.887 38.487 -0.047 0.000 0.984 252 N HN 0.518 nan 8.380 nan 0.000 0.453 253 D N 1.066 121.460 120.400 -0.010 0.000 2.221 253 D HA -0.155 4.482 4.640 -0.005 0.000 0.204 253 D C 0.248 176.540 176.300 -0.012 0.000 0.982 253 D CA 1.260 55.260 54.000 -0.000 0.000 0.857 253 D CB -0.176 40.648 40.800 0.041 0.000 0.934 253 D HN 0.630 nan 8.370 nan 0.000 0.475 254 D N -0.657 119.745 120.400 0.002 0.000 2.427 254 D HA 0.022 4.659 4.640 -0.005 0.000 0.224 254 D C 0.393 176.618 176.300 -0.125 0.000 1.157 254 D CA -0.117 53.885 54.000 0.003 0.000 0.828 254 D CB -0.581 40.298 40.800 0.130 0.000 0.974 254 D HN 0.162 nan 8.370 nan 0.000 0.498 255 L N 0.570 121.691 121.223 -0.170 0.000 2.956 255 L HA 0.251 4.588 4.340 -0.005 0.000 0.232 255 L C 0.159 176.830 176.870 -0.332 0.000 1.291 255 L CA -0.478 54.238 54.840 -0.207 0.000 1.122 255 L CB 0.138 42.129 42.059 -0.114 0.000 1.461 255 L HN -0.195 nan 8.230 nan 0.000 0.470 256 K N 1.145 121.190 120.400 -0.592 0.000 2.144 256 K HA 0.613 4.930 4.320 -0.005 0.000 0.270 256 K C -0.516 175.615 176.600 -0.782 0.000 1.005 256 K CA -0.463 55.380 56.287 -0.739 0.000 0.932 256 K CB 2.879 34.786 32.500 -0.989 0.000 1.021 256 K HN -0.067 nan 8.250 nan 0.000 0.462 257 V N 3.848 123.297 119.914 -0.776 0.000 2.711 257 V HA 0.346 4.463 4.120 -0.005 0.000 0.304 257 V C -1.319 174.432 176.094 -0.572 0.000 1.097 257 V CA -0.906 61.045 62.300 -0.582 0.000 0.906 257 V CB 1.300 32.969 31.823 -0.257 0.000 1.015 257 V HN 0.509 nan 8.190 nan 0.000 0.427 258 F N 3.718 123.695 119.950 0.045 0.000 2.427 258 F HA 0.677 5.202 4.527 -0.004 0.000 0.346 258 F C 0.107 175.958 175.800 0.085 0.000 1.120 258 F CA -1.075 56.964 58.000 0.065 0.000 1.033 258 F CB 1.795 40.848 39.000 0.088 0.000 1.126 258 F HN 0.167 nan 8.300 nan 0.000 0.462 259 V N 5.195 125.247 119.914 0.230 0.000 2.313 259 V HA 0.487 4.604 4.120 -0.005 0.000 0.278 259 V C -0.057 176.134 176.094 0.162 0.000 1.017 259 V CA -0.536 61.864 62.300 0.167 0.000 0.823 259 V CB 0.769 32.650 31.823 0.095 0.000 1.010 259 V HN 0.792 nan 8.190 nan 0.000 0.443 260 M N 2.877 122.593 119.600 0.194 0.000 2.690 260 M HA 0.884 5.361 4.480 -0.005 0.000 0.302 260 M C 0.751 177.128 176.300 0.127 0.000 1.234 260 M CA 0.022 55.434 55.300 0.187 0.000 0.853 260 M CB 2.473 35.216 32.600 0.239 0.000 1.748 260 M HN 0.835 nan 8.290 nan 0.000 0.469 261 G N 1.101 109.945 108.800 0.073 0.000 2.501 261 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.213 261 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.213 261 G C -0.844 173.970 174.900 -0.144 0.000 1.158 261 G CA -0.547 44.457 45.100 -0.160 0.000 1.079 261 G HN 0.648 nan 8.290 nan 0.000 0.586 262 E N 1.069 121.123 120.200 -0.243 0.000 1.979 262 E HA 0.481 4.828 4.350 -0.005 0.000 0.285 262 E C 0.318 176.867 176.600 -0.085 0.000 1.188 262 E CA 0.371 56.698 56.400 -0.122 0.000 1.214 262 E CB 0.082 29.713 29.700 -0.116 0.000 1.210 262 E HN 1.295 nan 8.360 nan 0.000 0.477 263 V N -0.959 118.924 119.914 -0.051 0.000 2.876 263 V HA 0.657 4.774 4.120 -0.005 0.000 0.312 263 V C 1.495 177.584 176.094 -0.009 0.000 1.085 263 V CA -0.491 61.793 62.300 -0.027 0.000 0.945 263 V CB 1.453 33.267 31.823 -0.015 0.000 1.017 263 V HN 0.262 nan 8.190 nan 0.000 0.428 264 G N 1.193 109.990 108.800 -0.005 0.000 2.545 264 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.222 264 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.222 264 G C 0.604 175.508 174.900 0.007 0.000 1.126 264 G CA 1.630 46.731 45.100 0.000 0.000 0.754 264 G HN 0.886 nan 8.290 nan 0.000 0.583 265 K N -0.249 120.158 120.400 0.012 0.000 2.656 265 K HA 0.239 4.556 4.320 -0.005 0.000 0.253 265 K C -0.849 175.770 176.600 0.032 0.000 1.002 265 K CA -0.388 55.911 56.287 0.020 0.000 0.880 265 K CB 1.152 33.663 32.500 0.018 0.000 1.232 265 K HN 0.126 nan 8.250 nan 0.000 0.456 266 Q N 1.883 121.707 119.800 0.040 0.000 2.271 266 Q HA 0.187 4.524 4.340 -0.005 0.000 0.273 266 Q C -0.736 175.307 176.000 0.073 0.000 1.051 266 Q CA 0.379 56.220 55.803 0.062 0.000 0.901 266 Q CB 1.183 29.961 28.738 0.067 0.000 1.174 266 Q HN 0.416 nan 8.270 nan 0.000 0.385 267 S N 1.071 116.827 115.700 0.092 0.000 2.595 267 S HA 0.485 4.952 4.470 -0.005 0.000 0.281 267 S C -0.742 173.948 174.600 0.150 0.000 1.117 267 S CA -0.757 57.499 58.200 0.094 0.000 0.873 267 S CB 2.139 65.373 63.200 0.057 0.000 1.108 267 S HN 0.452 nan 8.310 nan 0.000 0.477 268 T N 2.470 117.113 114.554 0.148 0.000 2.795 268 T HA 0.614 4.960 4.350 -0.005 0.000 0.282 268 T C -0.507 174.204 174.700 0.019 0.000 0.980 268 T CA -0.367 61.837 62.100 0.173 0.000 1.012 268 T CB 0.239 69.258 68.868 0.251 0.000 0.936 268 T HN 0.306 nan 8.240 nan 0.000 0.457 269 L N 2.465 123.629 121.223 -0.097 0.000 2.303 269 L HA 0.657 4.994 4.340 -0.005 0.000 0.266 269 L C -0.001 176.765 176.870 -0.174 0.000 1.011 269 L CA -1.152 53.621 54.840 -0.111 0.000 0.818 269 L CB 1.859 43.861 42.059 -0.095 0.000 1.326 269 L HN 0.362 nan 8.230 nan 0.000 0.435 270 K N 1.966 122.289 120.400 -0.128 0.000 2.471 270 K HA 0.506 4.823 4.320 -0.005 0.000 0.252 270 K C -1.123 175.410 176.600 -0.111 0.000 0.938 270 K CA -0.611 55.594 56.287 -0.136 0.000 0.796 270 K CB 2.440 34.882 32.500 -0.098 0.000 1.161 270 K HN 0.519 nan 8.250 nan 0.000 0.425 271 M N 3.143 122.671 119.600 -0.120 0.000 2.252 271 M HA -0.037 4.440 4.480 -0.005 0.000 0.348 271 M C 0.609 176.869 176.300 -0.067 0.000 1.334 271 M CA 0.161 55.408 55.300 -0.090 0.000 1.071 271 M CB 0.016 32.562 32.600 -0.089 0.000 1.763 271 M HN 0.647 nan 8.290 nan 0.000 0.452 272 D N 2.889 123.253 120.400 -0.060 0.000 2.403 272 D HA 0.111 4.748 4.640 -0.005 0.000 0.278 272 D C 0.752 177.027 176.300 -0.041 0.000 1.230 272 D CA -0.130 53.831 54.000 -0.065 0.000 1.062 272 D CB 0.383 41.140 40.800 -0.071 0.000 1.119 272 D HN 0.464 nan 8.370 nan 0.000 0.557 273 R N -1.173 119.277 120.500 -0.083 0.000 2.189 273 R HA -0.015 4.322 4.340 -0.005 0.000 0.223 273 R C 1.914 178.317 176.300 0.173 0.000 1.092 273 R CA 1.275 57.351 56.100 -0.040 0.000 0.989 273 R CB -0.145 29.883 30.300 -0.455 0.000 0.876 273 R HN 0.572 nan 8.270 nan 0.000 0.457 274 S N -1.062 114.663 115.700 0.041 0.000 2.593 274 S HA 0.253 4.720 4.470 -0.005 0.000 0.217 274 S C 1.035 175.602 174.600 -0.054 0.000 0.966 274 S CA 0.002 58.205 58.200 0.006 0.000 0.914 274 S CB 0.466 63.660 63.200 -0.009 0.000 0.776 274 S HN 0.505 nan 8.310 nan 0.000 0.523 275 G N 1.010 109.787 108.800 -0.038 0.000 2.527 275 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.227 275 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.227 275 G C -0.677 174.182 174.900 -0.068 0.000 1.291 275 G CA -0.138 44.919 45.100 -0.071 0.000 0.904 275 G HN 0.755 nan 8.290 nan 0.000 0.577 276 M N 0.842 120.394 119.600 -0.080 0.000 2.322 276 M HA 0.566 5.043 4.480 -0.005 0.000 0.285 276 M C 0.164 176.427 176.300 -0.062 0.000 1.119 276 M CA 0.016 55.277 55.300 -0.064 0.000 0.953 276 M CB 2.128 34.688 32.600 -0.066 0.000 1.701 276 M HN 1.404 nan 8.290 nan 0.000 0.479 277 T N 0.877 115.411 114.554 -0.033 0.000 2.934 277 T HA 0.352 4.699 4.350 -0.005 0.000 0.283 277 T C 0.785 175.511 174.700 0.043 0.000 1.005 277 T CA -0.958 61.140 62.100 -0.004 0.000 1.041 277 T CB 1.397 70.268 68.868 0.005 0.000 1.042 277 T HN 0.713 nan 8.240 nan 0.000 0.505 278 L N 2.010 123.307 121.223 0.122 0.000 2.021 278 L HA -0.067 4.270 4.340 -0.005 0.000 0.215 278 L C 2.731 179.636 176.870 0.059 0.000 1.074 278 L CA 2.665 57.584 54.840 0.131 0.000 0.760 278 L CB -1.501 40.660 42.059 0.171 0.000 0.889 278 L HN 0.955 nan 8.230 nan 0.000 0.433 279 A N -0.961 121.885 122.820 0.043 0.000 1.908 279 A HA -0.309 4.008 4.320 -0.005 0.000 0.218 279 A C 2.347 179.937 177.584 0.011 0.000 1.181 279 A CA 1.980 54.028 52.037 0.019 0.000 0.627 279 A CB -0.773 18.236 19.000 0.014 0.000 0.818 279 A HN 0.675 nan 8.150 nan 0.000 0.445 280 E N -0.310 119.895 120.200 0.009 0.000 2.106 280 E HA -0.044 4.303 4.350 -0.005 0.000 0.192 280 E C 2.089 178.689 176.600 0.000 0.000 0.984 280 E CA 0.885 57.284 56.400 -0.002 0.000 0.806 280 E CB -0.265 29.428 29.700 -0.011 0.000 0.750 280 E HN 0.534 nan 8.360 nan 0.000 0.458 281 A N 0.996 123.822 122.820 0.010 0.000 1.908 281 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 281 A C 2.148 179.743 177.584 0.018 0.000 1.181 281 A CA 1.308 53.354 52.037 0.015 0.000 0.627 281 A CB -0.634 18.388 19.000 0.036 0.000 0.818 281 A HN 0.304 nan 8.150 nan 0.000 0.445 282 L N -0.882 120.351 121.223 0.017 0.000 2.005 282 L HA -0.061 4.276 4.340 -0.005 0.000 0.207 282 L C 2.891 179.763 176.870 0.004 0.000 1.072 282 L CA 1.158 56.004 54.840 0.010 0.000 0.744 282 L CB -0.966 41.095 42.059 0.003 0.000 0.895 282 L HN 0.452 nan 8.230 nan 0.000 0.433 283 G N -0.171 108.629 108.800 0.001 0.000 2.442 283 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.219 283 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.219 283 G C 1.382 176.281 174.900 -0.002 0.000 1.141 283 G CA 0.811 45.910 45.100 -0.002 0.000 0.763 283 G HN 0.308 nan 8.290 nan 0.000 0.554 284 N N 1.036 119.735 118.700 -0.002 0.000 2.309 284 N HA 0.006 4.743 4.740 -0.005 0.000 0.182 284 N C 2.015 177.527 175.510 0.004 0.000 1.018 284 N CA 0.942 53.990 53.050 -0.003 0.000 0.876 284 N CB -0.260 38.222 38.487 -0.008 0.000 0.972 284 N HN 0.299 nan 8.380 nan 0.000 0.434 285 A N 0.448 123.274 122.820 0.009 0.000 2.291 285 A HA 0.109 4.426 4.320 -0.005 0.000 0.220 285 A C 0.239 177.828 177.584 0.008 0.000 1.262 285 A CA -0.036 52.010 52.037 0.014 0.000 0.867 285 A CB -0.482 18.531 19.000 0.021 0.000 0.888 285 A HN 0.300 nan 8.150 nan 0.000 0.487 286 E N -2.206 117.996 120.200 0.003 0.000 2.868 286 E HA -0.172 4.175 4.350 -0.005 0.000 0.278 286 E C 0.625 177.224 176.600 -0.002 0.000 1.009 286 E CA 0.507 56.907 56.400 0.001 0.000 0.856 286 E CB -2.056 27.645 29.700 0.002 0.000 1.428 286 E HN 1.882 nan 8.360 nan 0.000 0.423 287 G N -0.315 108.484 108.800 -0.003 0.000 2.781 287 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.683 287 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.683 287 G C -0.103 174.790 174.900 -0.011 0.000 1.390 287 G CA -0.430 44.666 45.100 -0.007 0.000 0.850 287 G HN 0.246 nan 8.290 nan 0.000 0.557 288 I N 0.884 121.445 120.570 -0.017 0.000 2.587 288 I HA 0.177 4.344 4.170 -0.005 0.000 0.284 288 I C 1.527 177.630 176.117 -0.022 0.000 1.134 288 I CA 0.277 61.562 61.300 -0.026 0.000 1.410 288 I CB 1.092 39.074 38.000 -0.030 0.000 1.392 288 I HN 0.581 nan 8.210 nan 0.000 0.545 289 S N 6.041 121.726 115.700 -0.024 0.000 2.973 289 S HA -0.084 4.383 4.470 -0.005 0.000 0.357 289 S C 1.283 175.874 174.600 -0.016 0.000 1.159 289 S CA -0.253 57.937 58.200 -0.018 0.000 1.423 289 S CB -0.060 63.129 63.200 -0.019 0.000 1.115 289 S HN 0.493 nan 8.310 nan 0.000 0.563 290 Q N 2.906 122.699 119.800 -0.012 0.000 2.541 290 Q HA -0.055 4.282 4.340 -0.005 0.000 0.215 290 Q C 0.624 176.619 176.000 -0.007 0.000 0.977 290 Q CA 0.930 56.727 55.803 -0.010 0.000 0.934 290 Q CB 0.132 28.865 28.738 -0.008 0.000 0.988 290 Q HN 0.747 nan 8.270 nan 0.000 0.521 291 E N -1.537 118.659 120.200 -0.006 0.000 2.562 291 E HA 0.178 4.525 4.350 -0.005 0.000 0.214 291 E C 0.764 177.363 176.600 -0.002 0.000 0.979 291 E CA 0.177 56.575 56.400 -0.003 0.000 1.002 291 E CB 0.656 30.355 29.700 -0.002 0.000 1.048 291 E HN 0.187 nan 8.360 nan 0.000 0.488 292 M N -0.715 118.882 119.600 -0.005 0.000 2.204 292 M HA 0.136 4.613 4.480 -0.005 0.000 0.407 292 M C -0.053 176.244 176.300 -0.004 0.000 0.920 292 M CA -0.142 55.157 55.300 -0.002 0.000 1.037 292 M CB 1.183 33.782 32.600 -0.001 0.000 2.010 292 M HN -0.041 nan 8.290 nan 0.000 0.674 293 S N 0.513 116.207 115.700 -0.010 0.000 2.523 293 S HA 0.279 4.745 4.470 -0.005 0.000 0.275 293 S C -0.280 174.318 174.600 -0.005 0.000 1.281 293 S CA -0.487 57.703 58.200 -0.016 0.000 1.050 293 S CB 1.050 64.234 63.200 -0.026 0.000 0.937 293 S HN 0.187 nan 8.310 nan 0.000 0.492 294 D N 2.670 123.073 120.400 0.006 0.000 2.470 294 D HA 0.412 5.049 4.640 -0.005 0.000 0.226 294 D C 1.204 177.510 176.300 0.010 0.000 1.196 294 D CA -0.184 53.830 54.000 0.022 0.000 0.979 294 D CB 0.356 41.189 40.800 0.055 0.000 1.059 294 D HN 0.664 nan 8.370 nan 0.000 0.515 295 A N 2.629 125.445 122.820 -0.006 0.000 2.076 295 A HA -0.165 4.152 4.320 -0.005 0.000 0.220 295 A C 1.905 179.466 177.584 -0.039 0.000 1.160 295 A CA 1.768 53.791 52.037 -0.025 0.000 0.653 295 A CB -0.664 18.323 19.000 -0.023 0.000 0.801 295 A HN 0.571 nan 8.150 nan 0.000 0.455 296 T N -3.210 111.331 114.554 -0.021 0.000 3.361 296 T HA 0.353 4.700 4.350 -0.005 0.000 0.251 296 T C 0.694 175.365 174.700 -0.049 0.000 1.131 296 T CA 0.542 62.621 62.100 -0.035 0.000 1.001 296 T CB -0.210 68.658 68.868 -0.001 0.000 1.003 296 T HN 0.583 nan 8.240 nan 0.000 0.558 297 G N 1.234 110.012 108.800 -0.038 0.000 4.566 297 G HA2 0.556 4.513 3.960 -0.005 0.000 0.307 297 G HA3 0.556 4.513 3.960 -0.005 0.000 0.307 297 G C -0.481 174.391 174.900 -0.047 0.000 1.383 297 G CA -0.664 44.462 45.100 0.043 0.000 0.910 297 G HN 0.560 nan 8.290 nan 0.000 0.538 298 I N 1.163 121.531 120.570 -0.338 0.000 2.355 298 I HA 0.503 4.670 4.170 -0.005 0.000 0.288 298 I C -0.846 175.034 176.117 -0.394 0.000 0.999 298 I CA -0.705 60.468 61.300 -0.211 0.000 1.163 298 I CB 1.365 39.269 38.000 -0.160 0.000 1.316 298 I HN 0.084 nan 8.210 nan 0.000 0.454 299 F N 5.172 125.186 119.950 0.106 0.000 2.546 299 F HA 0.582 5.107 4.527 -0.003 0.000 0.320 299 F C -0.133 175.766 175.800 0.165 0.000 1.076 299 F CA -0.944 57.142 58.000 0.144 0.000 0.928 299 F CB 2.107 41.227 39.000 0.201 0.000 1.189 299 F HN -0.057 nan 8.300 nan 0.000 0.465 300 V N 3.490 123.631 119.914 0.379 0.000 2.357 300 V HA 0.289 4.406 4.120 -0.005 0.000 0.281 300 V C -0.774 175.593 176.094 0.455 0.000 1.015 300 V CA -0.778 61.750 62.300 0.381 0.000 0.827 300 V CB 1.395 33.427 31.823 0.349 0.000 1.018 300 V HN 0.511 nan 8.190 nan 0.000 0.432 301 V N 5.633 125.758 119.914 0.351 0.000 2.339 301 V HA 0.410 4.527 4.120 -0.005 0.000 0.261 301 V C 0.421 176.683 176.094 0.279 0.000 1.058 301 V CA -0.384 62.084 62.300 0.280 0.000 0.897 301 V CB 0.688 32.626 31.823 0.190 0.000 1.052 301 V HN 0.815 nan 8.190 nan 0.000 0.480 302 R N 4.427 125.109 120.500 0.304 0.000 2.288 302 R HA 0.332 4.669 4.340 -0.005 0.000 0.326 302 R C 0.142 176.559 176.300 0.194 0.000 0.959 302 R CA -0.468 55.794 56.100 0.271 0.000 0.834 302 R CB 0.908 31.419 30.300 0.353 0.000 1.157 302 R HN 0.828 nan 8.270 nan 0.000 0.470 303 Q N 3.601 123.495 119.800 0.157 0.000 2.386 303 Q HA 0.006 4.342 4.340 -0.005 0.000 0.282 303 Q C -1.165 174.891 176.000 0.093 0.000 1.050 303 Q CA 0.205 56.072 55.803 0.105 0.000 0.918 303 Q CB 0.741 29.527 28.738 0.081 0.000 1.266 303 Q HN 0.527 nan 8.270 nan 0.000 0.423 304 L N 3.023 124.288 121.223 0.069 0.000 2.279 304 L HA 0.627 4.964 4.340 -0.005 0.000 0.262 304 L C -1.393 175.499 176.870 0.037 0.000 1.019 304 L CA -0.359 54.517 54.840 0.060 0.000 0.823 304 L CB 2.156 44.254 42.059 0.065 0.000 1.358 304 L HN 0.706 nan 8.230 nan 0.000 0.432 305 K N 0.851 121.271 120.400 0.032 0.000 2.542 305 K HA 0.575 4.891 4.320 -0.005 0.000 0.259 305 K C -0.312 176.299 176.600 0.019 0.000 0.932 305 K CA -0.258 56.041 56.287 0.019 0.000 0.820 305 K CB 1.913 34.421 32.500 0.014 0.000 1.345 305 K HN 0.833 nan 8.250 nan 0.000 0.432 306 G N 1.756 110.564 108.800 0.013 0.000 2.137 306 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.237 306 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.237 306 G C -0.209 174.701 174.900 0.017 0.000 1.002 306 G CA 0.438 45.545 45.100 0.013 0.000 0.702 306 G HN 0.647 nan 8.290 nan 0.000 0.515 307 D N -0.936 119.476 120.400 0.019 0.000 2.357 307 D HA 0.519 5.155 4.640 -0.005 0.000 0.242 307 D C 1.699 178.010 176.300 0.018 0.000 1.153 307 D CA -0.565 53.449 54.000 0.023 0.000 0.918 307 D CB 0.602 41.419 40.800 0.028 0.000 1.181 307 D HN 0.038 nan 8.370 nan 0.000 0.435 308 R N 0.318 120.830 120.500 0.020 0.000 2.123 308 R HA 0.024 4.361 4.340 -0.005 0.000 0.209 308 R C 1.930 178.239 176.300 0.015 0.000 1.078 308 R CA 1.091 57.200 56.100 0.016 0.000 1.028 308 R CB -1.376 28.933 30.300 0.016 0.000 0.939 308 R HN 0.642 nan 8.270 nan 0.000 0.463 309 T N -1.585 112.980 114.554 0.018 0.000 3.163 309 T HA 0.100 4.446 4.350 -0.005 0.000 0.260 309 T C 1.302 176.011 174.700 0.015 0.000 1.156 309 T CA 0.880 62.989 62.100 0.015 0.000 1.072 309 T CB -0.080 68.798 68.868 0.017 0.000 0.937 309 T HN 0.451 nan 8.240 nan 0.000 0.528 310 G N 1.153 109.962 108.800 0.015 0.000 2.141 310 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.242 310 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.242 310 G C -0.000 174.908 174.900 0.014 0.000 0.982 310 G CA -0.193 44.915 45.100 0.013 0.000 0.662 310 G HN 0.562 nan 8.290 nan 0.000 0.527 311 K N 0.403 120.815 120.400 0.020 0.000 2.237 311 K HA 0.560 4.877 4.320 -0.005 0.000 0.270 311 K C 1.620 178.234 176.600 0.023 0.000 1.015 311 K CA -0.087 56.214 56.287 0.023 0.000 0.949 311 K CB 1.004 33.523 32.500 0.032 0.000 0.976 311 K HN 0.655 nan 8.250 nan 0.000 0.472 312 I N -2.427 118.156 120.570 0.020 0.000 4.227 312 I HA 0.408 4.575 4.170 -0.005 0.000 0.334 312 I C 0.120 176.256 176.117 0.032 0.000 1.341 312 I CA -0.402 60.907 61.300 0.015 0.000 1.123 312 I CB 0.874 38.869 38.000 -0.009 0.000 1.097 312 I HN 0.312 nan 8.210 nan 0.000 0.399 313 A N 0.817 123.664 122.820 0.046 0.000 2.565 313 A HA 0.564 4.881 4.320 -0.005 0.000 0.298 313 A C -1.956 175.672 177.584 0.073 0.000 1.062 313 A CA -0.593 51.485 52.037 0.067 0.000 0.723 313 A CB 0.977 20.014 19.000 0.061 0.000 1.282 313 A HN 0.106 nan 8.150 nan 0.000 0.400 314 D N 1.295 121.750 120.400 0.091 0.000 2.210 314 D HA 0.613 5.250 4.640 -0.005 0.000 0.249 314 D C -0.221 176.058 176.300 -0.035 0.000 1.078 314 D CA 0.327 54.340 54.000 0.021 0.000 0.875 314 D CB 1.268 42.039 40.800 -0.048 0.000 1.175 314 D HN 0.454 nan 8.370 nan 0.000 0.440 315 I N 1.997 122.505 120.570 -0.103 0.000 2.433 315 I HA 0.283 4.450 4.170 -0.005 0.000 0.292 315 I C -0.885 175.162 176.117 -0.115 0.000 1.001 315 I CA -0.957 60.350 61.300 0.012 0.000 1.119 315 I CB 1.129 39.198 38.000 0.115 0.000 1.289 315 I HN 0.177 nan 8.210 nan 0.000 0.438 316 Y N 4.287 124.729 120.300 0.236 0.000 2.328 316 Y HA 0.403 4.951 4.550 -0.005 0.000 0.337 316 Y C 0.090 175.971 175.900 -0.032 0.000 0.966 316 Y CA -0.598 57.555 58.100 0.088 0.000 1.136 316 Y CB 1.484 39.887 38.460 -0.094 0.000 1.170 316 Y HN 0.485 nan 8.280 nan 0.000 0.470 317 Q N 3.482 123.280 119.800 -0.003 0.000 2.282 317 Q HA 0.596 4.933 4.340 -0.005 0.000 0.260 317 Q C -1.994 173.831 176.000 -0.292 0.000 0.964 317 Q CA -1.095 54.483 55.803 -0.375 0.000 0.880 317 Q CB 1.677 30.214 28.738 -0.335 0.000 1.286 317 Q HN 0.756 nan 8.270 nan 0.000 0.445 318 L N 4.108 125.104 121.223 -0.377 0.000 2.333 318 L HA 0.419 4.756 4.340 -0.005 0.000 0.280 318 L C -1.065 175.679 176.870 -0.211 0.000 1.004 318 L CA -0.340 54.356 54.840 -0.240 0.000 0.820 318 L CB 1.628 43.557 42.059 -0.217 0.000 1.247 318 L HN 0.659 nan 8.230 nan 0.000 0.416 319 N N 4.153 122.772 118.700 -0.135 0.000 2.868 319 N HA 0.319 5.055 4.740 -0.005 0.000 0.252 319 N C -0.238 175.229 175.510 -0.072 0.000 1.130 319 N CA 0.181 53.173 53.050 -0.095 0.000 1.026 319 N CB 0.810 39.259 38.487 -0.062 0.000 1.335 319 N HN 0.664 nan 8.380 nan 0.000 0.516 320 A N 2.760 125.535 122.820 -0.076 0.000 2.833 320 A HA 0.140 4.457 4.320 -0.005 0.000 0.293 320 A C 1.337 178.898 177.584 -0.039 0.000 1.338 320 A CA -0.317 51.686 52.037 -0.056 0.000 0.959 320 A CB -0.163 18.800 19.000 -0.061 0.000 1.094 320 A HN 0.664 nan 8.150 nan 0.000 0.569 321 Q N -0.041 119.739 119.800 -0.033 0.000 2.291 321 Q HA -0.106 4.231 4.340 -0.005 0.000 0.205 321 Q C -0.234 175.755 176.000 -0.018 0.000 0.970 321 Q CA 0.681 56.471 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 -0.862 119.526 120.400 -0.020 0.000 2.329 322 D HA 0.243 4.880 4.640 -0.005 0.000 0.232 322 D C 0.110 176.399 176.300 -0.018 0.000 1.088 322 D CA -0.209 53.781 54.000 -0.016 0.000 0.835 322 D CB 1.399 42.191 40.800 -0.015 0.000 1.078 322 D HN 0.064 nan 8.370 nan 0.000 0.495 323 A N 2.842 125.653 122.820 -0.015 0.000 2.234 323 A HA -0.133 4.184 4.320 -0.005 0.000 0.216 323 A C 1.946 179.522 177.584 -0.014 0.000 1.167 323 A CA 1.645 53.672 52.037 -0.015 0.000 0.698 323 A CB -0.379 18.614 19.000 -0.012 0.000 0.779 323 A HN 0.559 nan 8.150 nan 0.000 0.475 324 S N -0.307 115.385 115.700 -0.013 0.000 2.395 324 S HA 0.168 4.635 4.470 -0.005 0.000 0.225 324 S C 1.989 176.581 174.600 -0.013 0.000 1.027 324 S CA 0.795 58.989 58.200 -0.010 0.000 0.965 324 S CB -0.592 62.603 63.200 -0.008 0.000 0.812 324 S HN 0.856 nan 8.310 nan 0.000 0.482 325 A N 1.187 123.995 122.820 -0.019 0.000 2.186 325 A HA 0.122 4.439 4.320 -0.005 0.000 0.219 325 A C 2.015 179.580 177.584 -0.031 0.000 1.159 325 A CA 1.391 53.412 52.037 -0.027 0.000 0.680 325 A CB -0.797 18.182 19.000 -0.036 0.000 0.787 325 A HN 0.517 nan 8.150 nan 0.000 0.467 326 M N -0.879 118.706 119.600 -0.025 0.000 2.557 326 M HA 0.025 4.502 4.480 -0.005 0.000 0.259 326 M C 1.716 178.010 176.300 -0.011 0.000 1.086 326 M CA 0.767 56.054 55.300 -0.022 0.000 1.096 326 M CB -0.375 32.215 32.600 -0.018 0.000 1.424 326 M HN 0.194 nan 8.290 nan 0.000 0.488 327 V N -0.251 119.658 119.914 -0.008 0.000 2.515 327 V HA -0.217 3.900 4.120 -0.005 0.000 0.250 327 V C 1.903 178.001 176.094 0.007 0.000 1.058 327 V CA 1.741 64.041 62.300 -0.000 0.000 1.064 327 V CB -0.243 31.580 31.823 0.000 0.000 0.675 327 V HN 0.570 nan 8.190 nan 0.000 0.461 328 L N 0.138 121.362 121.223 0.002 0.000 2.217 328 L HA 0.050 4.387 4.340 -0.005 0.000 0.211 328 L C 2.628 179.520 176.870 0.037 0.000 1.107 328 L CA 1.213 56.062 54.840 0.015 0.000 0.783 328 L CB -1.169 40.885 42.059 -0.009 0.000 0.919 328 L HN 0.468 nan 8.230 nan 0.000 0.442 329 G N 0.184 108.992 108.800 0.013 0.000 2.450 329 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.220 329 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.220 329 G C 1.629 176.567 174.900 0.063 0.000 1.130 329 G CA 1.368 46.488 45.100 0.033 0.000 0.760 329 G HN 0.464 nan 8.290 nan 0.000 0.557 330 T N -2.085 112.493 114.554 0.039 0.000 3.113 330 T HA 0.195 4.542 4.350 -0.005 0.000 0.256 330 T C 1.427 176.145 174.700 0.030 0.000 1.131 330 T CA 0.989 63.106 62.100 0.029 0.000 1.074 330 T CB 0.156 69.032 68.868 0.014 0.000 0.944 330 T HN 0.413 nan 8.240 nan 0.000 0.516 331 E N -0.234 119.998 120.200 0.054 0.000 2.660 331 E HA 0.315 4.662 4.350 -0.005 0.000 0.216 331 E C -0.882 175.763 176.600 0.075 0.000 0.986 331 E CA -0.507 55.918 56.400 0.042 0.000 1.037 331 E CB 0.464 30.185 29.700 0.035 0.000 1.041 331 E HN 0.486 nan 8.360 nan 0.000 0.480 332 F N 2.255 122.163 119.950 -0.068 0.000 2.332 332 F HA 0.337 4.860 4.527 -0.006 0.000 0.368 332 F C -0.165 175.574 175.800 -0.102 0.000 1.110 332 F CA -1.043 56.896 58.000 -0.102 0.000 1.087 332 F CB 0.934 39.867 39.000 -0.111 0.000 1.235 332 F HN -0.225 nan 8.300 nan 0.000 0.470 333 Q N 5.645 125.105 119.800 -0.567 0.000 2.296 333 Q HA 0.356 4.693 4.340 -0.005 0.000 0.263 333 Q C -0.626 175.032 176.000 -0.569 0.000 1.026 333 Q CA 0.081 55.624 55.803 -0.434 0.000 0.912 333 Q CB 0.647 29.186 28.738 -0.331 0.000 1.198 333 Q HN 0.734 nan 8.270 nan 0.000 0.407 337 Y N -1.341 118.917 120.300 -0.069 0.000 4.928 337 Y HA -0.227 4.320 4.550 -0.005 0.000 0.272 337 Y C 0.592 176.594 175.900 0.170 0.000 0.889 337 Y CA 0.649 58.790 58.100 0.069 0.000 1.783 337 Y CB -2.090 36.467 38.460 0.162 0.000 1.218 337 Y HN 0.407 nan 8.280 nan 0.000 0.500 338 D N 1.456 121.963 120.400 0.178 0.000 2.506 338 D HA 0.265 4.902 4.640 -0.005 0.000 0.234 338 D C 0.470 176.936 176.300 0.278 0.000 1.143 338 D CA 0.773 54.900 54.000 0.211 0.000 0.871 338 D CB 0.419 41.304 40.800 0.142 0.000 1.190 338 D HN 0.248 nan 8.370 nan 0.000 0.459 339 I N 1.723 122.487 120.570 0.324 0.000 2.354 339 I HA 0.193 4.360 4.170 -0.005 0.000 0.292 339 I C -0.299 175.998 176.117 0.300 0.000 0.989 339 I CA -0.981 60.527 61.300 0.347 0.000 1.188 339 I CB 1.661 39.849 38.000 0.313 0.000 1.342 339 I HN -0.087 nan 8.210 nan 0.000 0.457 340 V N 7.088 127.165 119.914 0.272 0.000 2.350 340 V HA 0.249 4.366 4.120 -0.005 0.000 0.276 340 V C -0.766 175.501 176.094 0.288 0.000 1.028 340 V CA -0.505 61.945 62.300 0.249 0.000 0.860 340 V CB 1.042 32.965 31.823 0.167 0.000 0.990 340 V HN 0.498 nan 8.190 nan 0.000 0.453 341 Y N 4.920 125.338 120.300 0.197 0.000 2.446 341 Y HA 0.733 5.280 4.550 -0.004 0.000 0.345 341 Y C -0.603 175.427 175.900 0.217 0.000 0.984 341 Y CA -0.805 57.404 58.100 0.183 0.000 1.058 341 Y CB 2.069 40.622 38.460 0.157 0.000 1.220 341 Y HN 0.364 nan 8.280 nan 0.000 0.455 342 V N 5.038 124.563 119.914 -0.648 0.000 2.487 342 V HA 0.356 4.473 4.120 -0.005 0.000 0.298 342 V C -0.184 175.502 176.094 -0.680 0.000 1.028 342 V CA -0.734 61.315 62.300 -0.418 0.000 0.860 342 V CB 1.570 33.260 31.823 -0.221 0.000 0.991 342 V HN 0.899 nan 8.190 nan 0.000 0.427 343 T N 1.062 115.520 114.554 -0.160 0.000 2.904 343 T HA 0.360 4.707 4.350 -0.005 0.000 0.290 343 T C 0.235 174.951 174.700 0.028 0.000 1.018 343 T CA -0.422 61.718 62.100 0.067 0.000 1.075 343 T CB 0.980 70.045 68.868 0.328 0.000 0.986 343 T HN 0.583 nan 8.240 nan 0.000 0.523 344 T N 2.646 117.243 114.554 0.073 0.000 2.884 344 T HA 0.534 4.881 4.350 -0.005 0.000 0.298 344 T C 0.823 175.553 174.700 0.051 0.000 0.998 344 T CA -0.360 61.768 62.100 0.047 0.000 1.124 344 T CB 0.607 69.510 68.868 0.059 0.000 0.931 344 T HN 0.985 nan 8.240 nan 0.000 0.531 345 A N 0.000 122.839 122.820 0.031 0.000 2.254 345 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 345 A CA 0.000 52.055 52.037 0.029 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