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_H 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 0.372 nan 4.420 nan 0.000 0.258 25 P C 0.244 177.546 177.300 0.003 0.000 1.563 25 P CA 0.441 63.543 63.100 0.003 0.000 1.241 25 P CB 0.007 31.709 31.700 0.003 0.000 1.811 26 G N 1.214 110.016 108.800 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 -1.700 173.202 174.900 0.003 0.000 1.260 26 G CA -0.632 44.470 45.100 0.003 0.000 1.020 26 G HN 0.370 nan 8.290 nan 0.000 0.470 27 Q N -1.186 118.616 119.800 0.003 0.000 2.605 27 Q HA 0.654 4.994 4.340 0.000 0.000 0.296 27 Q C -0.666 175.336 176.000 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 31.510 28.738 0.003 0.000 1.497 27 Q HN 1.544 nan 8.270 nan 0.000 0.443 28 G N 0.577 109.378 108.800 0.002 0.000 2.658 28 G HA2 0.482 4.442 3.960 0.000 0.000 0.301 28 G HA3 0.482 4.442 3.960 0.000 0.000 0.301 28 G C -2.266 172.635 174.900 0.001 0.000 1.481 28 G CA -0.498 44.602 45.100 0.001 0.000 0.931 28 G HN 0.394 nan 8.290 nan 0.000 0.573 29 L N 2.140 123.363 121.223 0.000 0.000 2.409 29 L HA 0.662 5.002 4.340 0.000 0.000 0.272 29 L C -0.895 175.975 176.870 -0.001 0.000 0.980 29 L CA -0.990 53.850 54.840 -0.000 0.000 0.826 29 L CB 2.116 44.174 42.059 -0.000 0.000 1.268 29 L HN 0.816 nan 8.230 nan 0.000 0.407 30 N N 0.830 119.529 118.700 -0.001 0.000 2.701 30 N HA 0.512 5.252 4.740 0.000 0.000 0.290 30 N C -0.561 174.949 175.510 -0.001 0.000 1.338 30 N CA -0.401 52.649 53.050 -0.001 0.000 0.799 30 N CB 1.668 40.154 38.487 -0.002 0.000 1.491 30 N HN 0.299 nan 8.380 nan 0.000 0.540 31 S N -1.738 113.961 115.700 -0.001 0.000 2.952 31 S HA 0.293 4.763 4.470 0.000 0.000 0.251 31 S C 0.243 174.842 174.600 -0.001 0.000 1.021 31 S CA -0.460 57.740 58.200 -0.001 0.000 1.067 31 S CB -0.529 62.672 63.200 0.001 0.000 1.002 31 S HN 0.309 nan 8.310 nan 0.000 0.574 32 L N 1.190 122.412 121.223 -0.002 0.000 2.298 32 L HA 0.417 4.757 4.340 0.000 0.000 0.209 32 L C 2.570 179.439 176.870 -0.002 0.000 1.084 32 L CA 1.101 55.940 54.840 -0.002 0.000 0.816 32 L CB -0.279 41.778 42.059 -0.003 0.000 0.967 32 L HN 0.252 nan 8.230 nan 0.000 0.460 33 R N -0.288 120.211 120.500 -0.002 0.000 2.299 33 R HA 0.067 4.407 4.340 0.000 0.000 0.197 33 R C 0.186 176.486 176.300 -0.001 0.000 0.971 33 R CA 0.250 56.349 56.100 -0.002 0.000 1.030 33 R CB 0.153 30.452 30.300 -0.001 0.000 0.932 33 R HN 0.301 nan 8.270 nan 0.000 0.477 34 K N 0.656 121.055 120.400 -0.001 0.000 2.106 34 K HA 0.125 4.445 4.320 0.000 0.000 0.246 34 K C -0.202 176.398 176.600 -0.001 0.000 0.987 34 K CA -0.783 55.503 56.287 -0.001 0.000 0.904 34 K CB 0.665 33.164 32.500 -0.001 0.000 1.071 34 K HN -0.253 nan 8.250 nan 0.000 0.453 35 N N 1.272 119.972 118.700 -0.000 0.000 2.555 35 N HA 0.053 4.793 4.740 0.000 0.000 0.244 35 N C -1.107 174.404 175.510 0.001 0.000 1.114 35 N CA -0.194 52.855 53.050 -0.000 0.000 0.963 35 N CB 0.304 38.790 38.487 -0.000 0.000 1.276 35 N HN 0.248 nan 8.380 nan 0.000 0.510 36 V N 4.409 124.324 119.914 0.001 0.000 2.302 36 V HA 0.047 4.167 4.120 0.000 0.000 0.244 36 V C 0.392 176.489 176.094 0.005 0.000 1.160 36 V CA -0.548 61.755 62.300 0.004 0.000 1.127 36 V CB -0.157 31.669 31.823 0.004 0.000 1.253 36 V HN 0.303 nan 8.190 nan 0.000 0.496 37 V N 4.968 124.885 119.914 0.005 0.000 2.493 37 V HA 0.019 4.139 4.120 0.000 0.000 0.292 37 V C 0.965 177.064 176.094 0.009 0.000 1.016 37 V CA 0.095 62.398 62.300 0.005 0.000 1.097 37 V CB 0.164 31.989 31.823 0.003 0.000 0.947 37 V HN 0.729 nan 8.190 nan 0.000 0.479 38 E N 4.835 125.040 120.200 0.008 0.000 2.366 38 E HA 0.469 4.819 4.350 0.000 0.000 0.266 38 E C -0.531 176.077 176.600 0.013 0.000 1.051 38 E CA -0.164 56.243 56.400 0.012 0.000 0.884 38 E CB 1.555 31.260 29.700 0.009 0.000 1.006 38 E HN 0.474 nan 8.360 nan 0.000 0.417 39 L N 2.262 123.498 121.223 0.020 0.000 2.327 39 L HA 0.295 4.635 4.340 0.000 0.000 0.258 39 L C -1.728 175.155 176.870 0.023 0.000 1.024 39 L CA -2.091 52.760 54.840 0.018 0.000 0.825 39 L CB 1.595 43.665 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 -0.083 177.235 177.300 0.030 0.000 1.144 40 P CA 1.317 64.427 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 -3.265 117.162 120.400 0.045 0.000 2.837 41 D HA 0.110 4.750 4.640 0.000 0.000 0.340 41 D C 0.499 176.893 176.300 0.157 0.000 1.451 41 D CA -0.182 53.869 54.000 0.084 0.000 0.798 41 D CB -0.558 40.284 40.800 0.070 0.000 1.169 41 D HN -0.171 nan 8.370 nan 0.000 0.449 42 S N 0.776 116.545 115.700 0.116 0.000 2.447 42 S HA -0.108 4.362 4.470 0.000 0.000 0.233 42 S C 0.995 175.662 174.600 0.112 0.000 1.006 42 S CA 1.101 59.386 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 0.543 nan 8.310 nan 0.000 0.507 43 D N 0.655 121.088 120.400 0.055 0.000 2.491 43 D HA 0.013 4.653 4.640 0.000 0.000 0.228 43 D C 0.187 176.443 176.300 -0.074 0.000 1.183 43 D CA -0.745 53.224 54.000 -0.050 0.000 0.827 43 D CB -1.205 39.575 40.800 -0.033 0.000 0.989 43 D HN 0.523 nan 8.370 nan 0.000 0.494 44 Y N -0.439 119.851 120.300 -0.018 0.000 2.805 44 Y HA 0.208 4.758 4.550 -0.000 0.000 0.337 44 Y C 0.206 176.093 175.900 -0.021 0.000 1.252 44 Y CA -0.710 57.379 58.100 -0.019 0.000 1.515 44 Y CB 0.378 38.826 38.460 -0.020 0.000 1.305 44 Y HN -0.226 nan 8.280 nan 0.000 0.600 45 D N 5.183 125.609 120.400 0.044 0.000 2.479 45 D HA 0.036 4.676 4.640 0.000 0.000 0.218 45 D C 0.696 177.039 176.300 0.071 0.000 1.131 45 D CA -0.346 53.641 54.000 -0.020 0.000 0.916 45 D CB 0.674 41.466 40.800 -0.014 0.000 1.022 45 D HN 0.768 nan 8.370 nan 0.000 0.515 46 L N 3.638 124.916 121.223 0.093 0.000 2.051 46 L HA -0.202 4.138 4.340 0.000 0.000 0.214 46 L C 1.225 178.133 176.870 0.062 0.000 1.076 46 L CA 1.977 56.920 54.840 0.173 0.000 0.758 46 L CB -0.197 41.954 42.059 0.154 0.000 0.890 46 L HN 0.296 nan 8.230 nan 0.000 0.433 47 D N -0.798 119.610 120.400 0.012 0.000 2.371 47 D HA -0.076 4.564 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 0.528 54.523 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 0.386 nan 8.370 nan 0.000 0.530 48 K N 0.042 120.447 120.400 0.009 0.000 2.358 48 K HA 0.222 4.542 4.320 0.000 0.000 0.197 48 K C 1.278 177.887 176.600 0.015 0.000 1.025 48 K CA -0.041 56.250 56.287 0.006 0.000 1.104 48 K CB 1.029 33.533 32.500 0.007 0.000 0.855 48 K HN 0.206 nan 8.250 nan 0.000 0.531 49 L N 0.953 122.191 121.223 0.026 0.000 2.959 49 L HA 0.161 4.501 4.340 0.000 0.000 0.259 49 L C 0.230 177.111 176.870 0.019 0.000 1.185 49 L CA -0.310 54.546 54.840 0.027 0.000 0.998 49 L CB 0.882 42.965 42.059 0.041 0.000 1.337 49 L HN -0.201 nan 8.230 nan 0.000 0.555 50 V N -3.977 115.943 119.914 0.010 0.000 3.074 50 V HA 0.641 4.761 4.120 0.000 0.000 0.314 50 V C -1.051 175.037 176.094 -0.009 0.000 1.117 50 V CA -0.745 61.560 62.300 0.008 0.000 1.014 50 V CB 2.298 34.123 31.823 0.003 0.000 1.057 50 V HN 0.065 nan 8.190 nan 0.000 0.438 51 N N 1.359 120.060 118.700 0.001 0.000 2.531 51 N HA 0.532 5.272 4.740 0.000 0.000 0.268 51 N C -0.769 174.681 175.510 -0.100 0.000 1.023 51 N CA -0.221 52.793 53.050 -0.060 0.000 0.896 51 N CB 1.706 40.222 38.487 0.050 0.000 1.233 51 N HN 0.669 nan 8.380 nan 0.000 0.512 52 V N 2.646 122.451 119.914 -0.181 0.000 2.546 52 V HA 0.347 4.467 4.120 0.000 0.000 0.284 52 V C -0.548 175.373 176.094 -0.288 0.000 1.050 52 V CA -0.191 62.041 62.300 -0.115 0.000 0.981 52 V CB 0.029 31.839 31.823 -0.022 0.000 0.990 52 V HN 0.456 nan 8.190 nan 0.000 0.474 53 Y N 4.103 124.328 120.300 -0.126 0.000 2.406 53 Y HA 0.451 5.001 4.550 -0.000 0.000 0.340 53 Y C -2.390 173.519 175.900 0.015 0.000 0.975 53 Y CA -2.672 55.399 58.100 -0.048 0.000 1.056 53 Y CB 2.181 40.618 38.460 -0.038 0.000 1.210 53 Y HN 0.474 nan 8.280 nan 0.000 0.448 54 P HA 0.063 nan 4.420 nan 0.000 0.271 54 P C -0.344 177.027 177.300 0.119 0.000 1.220 54 P CA -0.183 62.970 63.100 0.089 0.000 0.768 54 P CB 0.605 32.338 31.700 0.055 0.000 0.848 55 M N 3.999 123.624 119.600 0.042 0.000 2.685 55 M HA 0.081 4.561 4.480 0.000 0.000 0.316 55 M C -0.107 176.199 176.300 0.011 0.000 1.523 55 M CA 0.275 55.575 55.300 -0.000 0.000 1.472 55 M CB -0.661 31.843 32.600 -0.160 0.000 1.525 55 M HN 0.367 nan 8.290 nan 0.000 0.471 56 T N 1.781 116.369 114.554 0.058 0.000 2.925 56 T HA 0.530 4.880 4.350 0.000 0.000 0.285 56 T C -2.199 172.531 174.700 0.049 0.000 1.021 56 T CA -1.909 60.220 62.100 0.048 0.000 1.042 56 T CB 1.409 70.314 68.868 0.062 0.000 1.037 56 T HN 0.311 nan 8.240 nan 0.000 0.481 57 P HA 0.004 nan 4.420 nan 0.000 0.217 57 P C 1.618 178.943 177.300 0.041 0.000 1.148 57 P CA 1.190 64.311 63.100 0.035 0.000 0.828 57 P CB -0.252 31.462 31.700 0.025 0.000 0.783 58 G N -0.788 108.040 108.800 0.047 0.000 2.551 58 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 58 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 58 G C 1.354 176.291 174.900 0.062 0.000 1.137 58 G CA 0.116 45.245 45.100 0.049 0.000 0.798 58 G HN 0.242 nan 8.290 nan 0.000 0.536 59 L N 0.718 121.990 121.223 0.081 0.000 2.109 59 L HA 0.109 4.449 4.340 0.000 0.000 0.207 59 L C 2.416 179.337 176.870 0.085 0.000 1.086 59 L CA 1.189 56.090 54.840 0.101 0.000 0.760 59 L CB -0.196 41.953 42.059 0.149 0.000 0.910 59 L HN 0.036 nan 8.230 nan 0.000 0.437 60 I N -0.068 120.552 120.570 0.083 0.000 2.179 60 I HA -0.257 3.913 4.170 0.000 0.000 0.242 60 I C 1.976 178.112 176.117 0.032 0.000 1.088 60 I CA 1.300 62.644 61.300 0.072 0.000 1.357 60 I CB -1.498 36.545 38.000 0.071 0.000 1.051 60 I HN 0.317 nan 8.210 nan 0.000 0.409 61 D N 0.241 120.660 120.400 0.031 0.000 2.310 61 D HA -0.181 4.459 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 0.734 54.746 54.000 0.019 0.000 0.879 61 D CB 0.100 40.913 40.800 0.021 0.000 0.921 61 D HN 0.503 nan 8.370 nan 0.000 0.510 62 Q N -0.167 119.645 119.800 0.021 0.000 2.107 62 Q HA 0.041 4.381 4.340 0.000 0.000 0.195 62 Q C 2.280 178.277 176.000 -0.005 0.000 0.964 62 Q CA 0.312 56.124 55.803 0.016 0.000 0.833 62 Q CB 0.172 28.930 28.738 0.033 0.000 0.910 62 Q HN 0.202 nan 8.270 nan 0.000 0.465 63 L N 0.730 121.943 121.223 -0.018 0.000 2.217 63 L HA 0.002 4.342 4.340 0.000 0.000 0.211 63 L C 1.259 178.080 176.870 -0.080 0.000 1.107 63 L CA 0.150 54.950 54.840 -0.066 0.000 0.783 63 L CB -0.288 41.700 42.059 -0.118 0.000 0.919 63 L HN 0.175 nan 8.230 nan 0.000 0.442 64 R N 2.068 122.534 120.500 -0.055 0.000 2.584 64 R HA -0.063 4.277 4.340 0.000 0.000 0.315 64 R C -2.069 174.202 176.300 -0.049 0.000 0.863 64 R CA -1.004 55.065 56.100 -0.052 0.000 1.139 64 R CB 0.007 30.293 30.300 -0.024 0.000 0.880 64 R HN -0.053 nan 8.270 nan 0.000 0.413 65 P HA -0.064 nan 4.420 nan 0.000 0.265 65 P C -0.937 176.348 177.300 -0.025 0.000 1.187 65 P CA 0.118 63.189 63.100 -0.049 0.000 0.766 65 P CB 0.578 32.244 31.700 -0.057 0.000 0.820 66 E N 3.998 124.187 120.200 -0.019 0.000 2.265 66 E HA 0.161 4.511 4.350 0.000 0.000 0.272 66 E C -1.917 174.681 176.600 -0.003 0.000 1.067 66 E CA -1.723 54.671 56.400 -0.010 0.000 0.900 66 E CB -0.722 28.972 29.700 -0.010 0.000 1.017 66 E HN 0.283 nan 8.360 nan 0.000 0.431 67 P HA -0.066 nan 4.420 nan 0.000 0.261 67 P C -1.169 176.128 177.300 -0.004 0.000 1.173 67 P CA 0.067 63.169 63.100 0.004 0.000 0.760 67 P CB 0.451 32.150 31.700 -0.001 0.000 0.783 68 V N 5.233 125.144 119.914 -0.004 0.000 2.334 68 V HA 0.230 4.350 4.120 0.000 0.000 0.267 68 V C 0.751 176.806 176.094 -0.065 0.000 1.040 68 V CA -0.455 61.822 62.300 -0.038 0.000 0.866 68 V CB -0.015 31.773 31.823 -0.058 0.000 1.019 68 V HN 0.419 nan 8.190 nan 0.000 0.468 69 I N 2.088 122.623 120.570 -0.057 0.000 2.918 69 I HA 0.877 5.047 4.170 0.000 0.000 0.316 69 I C 0.573 176.645 176.117 -0.074 0.000 1.001 69 I CA -0.796 60.470 61.300 -0.058 0.000 1.142 69 I CB 1.354 39.330 38.000 -0.040 0.000 1.356 69 I HN 0.506 nan 8.210 nan 0.000 0.524 70 A N 3.641 126.421 122.820 -0.068 0.000 2.396 70 A HA 0.451 4.772 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 -0.355 51.640 52.037 -0.070 0.000 0.824 70 A CB -0.124 18.839 19.000 -0.061 0.000 1.100 70 A HN 0.806 nan 8.150 nan 0.000 0.516 71 R N 1.585 122.047 120.500 -0.063 0.000 2.856 71 R HA 0.684 5.024 4.340 0.000 0.000 0.258 71 R C -0.440 175.827 176.300 -0.055 0.000 1.066 71 R CA -0.619 55.449 56.100 -0.054 0.000 1.045 71 R CB 1.902 32.170 30.300 -0.054 0.000 1.178 71 R HN 0.649 nan 8.270 nan 0.000 0.499 72 S N 0.468 116.140 115.700 -0.048 0.000 2.621 72 S HA 0.300 4.770 4.470 0.000 0.000 0.302 72 S C -0.627 173.942 174.600 -0.053 0.000 1.093 72 S CA -0.690 57.481 58.200 -0.049 0.000 1.017 72 S CB 1.222 64.399 63.200 -0.039 0.000 1.077 72 S HN 0.458 nan 8.310 nan 0.000 0.517 73 N N 1.803 120.468 118.700 -0.058 0.000 2.898 73 N HA 0.370 5.110 4.740 0.000 0.000 0.245 73 N C -2.375 173.107 175.510 -0.047 0.000 1.185 73 N CA -2.069 50.943 53.050 -0.064 0.000 0.879 73 N CB 1.152 39.581 38.487 -0.097 0.000 1.157 73 N HN 0.163 nan 8.380 nan 0.000 0.503 74 P HA -0.018 nan 4.420 nan 0.000 0.221 74 P C 1.017 178.309 177.300 -0.014 0.000 1.150 74 P CA 0.904 63.991 63.100 -0.021 0.000 0.800 74 P CB 0.687 32.378 31.700 -0.016 0.000 0.787 75 Q N -0.556 119.235 119.800 -0.015 0.000 2.030 75 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 75 Q C 2.065 178.066 176.000 0.001 0.000 0.986 75 Q CA 1.341 57.143 55.803 -0.002 0.000 0.843 75 Q CB -1.454 27.283 28.738 -0.002 0.000 0.904 75 Q HN 0.160 nan 8.270 nan 0.000 0.420 76 L N 0.745 121.955 121.223 -0.023 0.000 2.017 76 L HA -0.182 4.158 4.340 0.000 0.000 0.208 76 L C 1.309 178.170 176.870 -0.016 0.000 1.073 76 L CA 1.977 56.802 54.840 -0.025 0.000 0.745 76 L CB -0.701 41.316 42.059 -0.069 0.000 0.894 76 L HN 0.180 nan 8.230 nan 0.000 0.432 77 D N -0.333 120.053 120.400 -0.023 0.000 2.221 77 D HA -0.176 4.464 4.640 0.000 0.000 0.204 77 D C 1.762 178.063 176.300 0.001 0.000 0.982 77 D CA 0.985 54.975 54.000 -0.018 0.000 0.857 77 D CB -0.173 40.614 40.800 -0.021 0.000 0.934 77 D HN 0.455 nan 8.370 nan 0.000 0.475 78 N N 0.043 118.749 118.700 0.011 0.000 2.207 78 N HA -0.054 4.686 4.740 0.000 0.000 0.182 78 N C 1.861 177.398 175.510 0.045 0.000 1.020 78 N CA 0.220 53.285 53.050 0.025 0.000 0.858 78 N CB -0.277 38.225 38.487 0.024 0.000 0.991 78 N HN 0.109 nan 8.380 nan 0.000 0.427 79 L N 1.260 122.516 121.223 0.055 0.000 1.989 79 L HA -0.081 4.260 4.340 0.000 0.000 0.211 79 L C 2.223 179.158 176.870 0.110 0.000 1.071 79 L CA 1.194 56.089 54.840 0.092 0.000 0.749 79 L CB -1.007 41.116 42.059 0.106 0.000 0.890 79 L HN 0.145 nan 8.230 nan 0.000 0.431 80 L N -0.943 120.316 121.223 0.059 0.000 2.127 80 L HA -0.254 4.086 4.340 0.000 0.000 0.211 80 L C 2.538 179.455 176.870 0.077 0.000 1.089 80 L CA 1.245 56.109 54.840 0.041 0.000 0.757 80 L CB -0.576 41.461 42.059 -0.037 0.000 0.899 80 L HN 0.280 nan 8.230 nan 0.000 0.434 81 K N 0.233 120.667 120.400 0.057 0.000 2.148 81 K HA -0.115 4.205 4.320 0.000 0.000 0.204 81 K C 1.778 178.420 176.600 0.069 0.000 1.050 81 K CA 1.445 57.762 56.287 0.051 0.000 0.942 81 K CB 0.112 32.631 32.500 0.032 0.000 0.724 81 K HN 0.338 nan 8.250 nan 0.000 0.446 82 S N -0.877 114.873 115.700 0.084 0.000 2.575 82 S HA 0.065 4.535 4.470 0.000 0.000 0.237 82 S C -0.060 174.594 174.600 0.091 0.000 0.975 82 S CA -0.862 57.381 58.200 0.073 0.000 0.960 82 S CB -0.323 62.909 63.200 0.053 0.000 0.822 82 S HN 0.262 nan 8.310 nan 0.000 0.472 83 Y N 2.731 123.039 120.300 0.013 0.000 2.610 83 Y HA 0.373 4.923 4.550 0.000 0.000 0.332 83 Y C 0.298 176.217 175.900 0.031 0.000 1.201 83 Y CA 0.401 58.508 58.100 0.012 0.000 1.465 83 Y CB 0.320 38.772 38.460 -0.014 0.000 1.283 83 Y HN 0.454 nan 8.280 nan 0.000 0.563 84 E N 4.643 124.380 120.200 -0.772 0.000 2.366 84 E HA 0.235 4.585 4.350 0.000 0.000 0.278 84 E C -2.244 174.009 176.600 -0.579 0.000 0.923 84 E CA -0.935 55.175 56.400 -0.484 0.000 0.761 84 E CB 1.278 30.862 29.700 -0.193 0.000 1.231 84 E HN 0.602 nan 8.360 nan 0.000 0.443 85 Y N 3.019 123.121 120.300 -0.331 0.000 2.360 85 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 85 Y C -0.897 174.973 175.900 -0.050 0.000 1.039 85 Y CA -0.557 57.455 58.100 -0.147 0.000 1.109 85 Y CB 0.987 39.487 38.460 0.066 0.000 1.201 85 Y HN 0.405 nan 8.280 nan 0.000 0.458 86 R N 7.233 127.277 120.500 -0.760 0.000 2.439 86 R HA 0.437 4.777 4.340 0.000 0.000 0.310 86 R C -0.892 174.981 176.300 -0.712 0.000 0.955 86 R CA -0.949 54.836 56.100 -0.525 0.000 0.853 86 R CB 1.706 31.831 30.300 -0.293 0.000 1.171 86 R HN 0.742 nan 8.270 nan 0.000 0.449 87 I N 1.857 122.221 120.570 -0.344 0.000 2.845 87 I HA -0.033 4.137 4.170 0.000 0.000 0.296 87 I C 1.099 177.122 176.117 -0.156 0.000 1.216 87 I CA 0.815 62.024 61.300 -0.151 0.000 1.438 87 I CB 0.283 38.270 38.000 -0.021 0.000 1.342 87 I HN 0.702 nan 8.210 nan 0.000 0.577 88 G N 4.594 113.343 108.800 -0.084 0.000 2.569 88 G HA2 0.549 4.509 3.960 0.000 0.000 0.300 88 G HA3 0.549 4.509 3.960 0.000 0.000 0.300 88 G C -0.866 174.012 174.900 -0.036 0.000 1.269 88 G CA -0.687 44.367 45.100 -0.077 0.000 0.959 88 G HN 0.371 nan 8.290 nan 0.000 0.478 89 V N 0.892 120.785 119.914 -0.034 0.000 2.720 89 V HA 0.371 4.491 4.120 0.000 0.000 0.307 89 V C 1.689 177.762 176.094 -0.036 0.000 1.071 89 V CA 2.214 64.504 62.300 -0.015 0.000 1.199 89 V CB 0.470 32.293 31.823 0.000 0.000 0.900 89 V HN 1.994 nan 8.190 nan 0.000 0.494 90 G N 3.881 112.647 108.800 -0.056 0.000 2.349 90 G HA2 -0.192 3.768 3.960 0.000 0.000 0.213 90 G HA3 -0.192 3.768 3.960 0.000 0.000 0.213 90 G C -0.018 174.750 174.900 -0.220 0.000 1.044 90 G CA -0.015 44.992 45.100 -0.155 0.000 0.633 90 G HN 0.682 nan 8.290 nan 0.000 0.506 91 D N 1.025 121.354 120.400 -0.118 0.000 2.506 91 D HA 0.387 5.027 4.640 0.000 0.000 0.234 91 D C 0.690 176.889 176.300 -0.169 0.000 1.143 91 D CA 0.404 54.327 54.000 -0.130 0.000 0.871 91 D CB 1.379 42.147 40.800 -0.054 0.000 1.190 91 D HN 0.370 nan 8.370 nan 0.000 0.459 92 V N 3.165 122.958 119.914 -0.202 0.000 2.427 92 V HA 0.222 4.342 4.120 0.000 0.000 0.286 92 V C 0.214 176.252 176.094 -0.092 0.000 1.034 92 V CA -0.866 61.366 62.300 -0.113 0.000 0.893 92 V CB 1.323 33.086 31.823 -0.099 0.000 0.982 92 V HN 0.288 nan 8.190 nan 0.000 0.452 93 L N 4.584 125.798 121.223 -0.015 0.000 2.343 93 L HA 0.546 4.886 4.340 0.000 0.000 0.275 93 L C -0.024 176.840 176.870 -0.010 0.000 1.056 93 L CA -0.076 54.745 54.840 -0.032 0.000 0.804 93 L CB 1.387 43.444 42.059 -0.004 0.000 1.203 93 L HN 0.657 nan 8.230 nan 0.000 0.440 94 M N 3.469 123.047 119.600 -0.037 0.000 2.027 94 M HA 0.410 4.890 4.480 0.000 0.000 0.329 94 M C -1.512 174.768 176.300 -0.034 0.000 0.971 94 M CA -0.605 54.679 55.300 -0.027 0.000 0.933 94 M CB 0.735 33.307 32.600 -0.045 0.000 1.392 94 M HN 0.230 nan 8.290 nan 0.000 0.394 95 V N 4.176 124.086 119.914 -0.007 0.000 2.364 95 V HA 0.359 4.479 4.120 0.000 0.000 0.272 95 V C 0.190 176.262 176.094 -0.038 0.000 1.036 95 V CA -0.310 61.966 62.300 -0.039 0.000 0.880 95 V CB 1.106 32.882 31.823 -0.078 0.000 0.991 95 V HN 0.751 nan 8.190 nan 0.000 0.460 96 T N 4.875 119.357 114.554 -0.119 0.000 2.771 96 T HA 0.543 4.893 4.350 0.000 0.000 0.281 96 T C -0.266 174.312 174.700 -0.204 0.000 0.982 96 T CA -0.325 61.615 62.100 -0.266 0.000 0.978 96 T CB 1.490 70.027 68.868 -0.552 0.000 0.930 96 T HN 0.368 nan 8.240 nan 0.000 0.447 97 V N 4.169 124.008 119.914 -0.125 0.000 2.325 97 V HA 0.291 4.412 4.120 0.000 0.000 0.280 97 V C -0.061 176.106 176.094 0.121 0.000 1.016 97 V CA -1.304 61.047 62.300 0.085 0.000 0.818 97 V CB 0.791 32.709 31.823 0.158 0.000 1.019 97 V HN 0.843 nan 8.190 nan 0.000 0.434 98 W N 3.518 124.887 121.300 0.115 0.000 2.257 98 W HA 0.086 4.746 4.660 0.000 0.000 0.337 98 W C 1.007 177.602 176.519 0.127 0.000 1.321 98 W CA 0.461 57.862 57.345 0.093 0.000 1.267 98 W CB 0.378 29.874 29.460 0.059 0.000 1.187 98 W HN 0.773 nan 8.180 nan 0.000 0.565 99 D N 0.456 120.985 120.400 0.215 0.000 2.911 99 D HA -0.202 4.438 4.640 0.000 0.000 0.199 99 D C -0.442 175.675 176.300 -0.306 0.000 1.041 99 D CA 1.405 55.399 54.000 -0.010 0.000 1.013 99 D CB -1.346 39.453 40.800 -0.001 0.000 1.093 99 D HN 0.557 nan 8.370 nan 0.000 0.431 100 H N -1.636 117.479 119.070 0.076 0.000 2.448 100 H HA 0.270 4.826 4.556 0.000 0.000 0.237 100 H C -1.916 173.425 175.328 0.023 0.000 1.391 100 H CA -1.222 54.864 56.048 0.064 0.000 1.477 100 H CB 1.260 31.084 29.762 0.102 0.000 1.520 100 H HN -0.068 nan 8.280 nan 0.000 0.502 101 P HA -0.187 nan 4.420 nan 0.000 0.220 101 P C 1.612 178.929 177.300 0.027 0.000 1.148 101 P CA 0.940 64.046 63.100 0.010 0.000 0.803 101 P CB 0.488 32.181 31.700 -0.012 0.000 0.782 102 E N 0.130 120.368 120.200 0.063 0.000 2.338 102 E HA -0.110 4.240 4.350 0.000 0.000 0.197 102 E C 1.521 178.136 176.600 0.026 0.000 1.007 102 E CA 1.032 57.463 56.400 0.052 0.000 0.849 102 E CB -0.863 28.890 29.700 0.088 0.000 0.774 102 E HN 0.301 nan 8.360 nan 0.000 0.506 103 L N 0.235 121.490 121.223 0.054 0.000 2.349 103 L HA 0.058 4.398 4.340 0.000 0.000 0.200 103 L C 2.481 179.357 176.870 0.010 0.000 1.064 103 L CA 1.009 55.851 54.840 0.004 0.000 0.821 103 L CB -0.532 41.575 42.059 0.079 0.000 1.027 103 L HN -0.007 nan 8.230 nan 0.000 0.476 104 T N -0.440 114.127 114.554 0.022 0.000 2.720 104 T HA -0.126 4.224 4.350 0.000 0.000 0.268 104 T C 0.942 175.622 174.700 -0.033 0.000 1.037 104 T CA 1.871 63.955 62.100 -0.026 0.000 1.144 104 T CB -0.339 68.470 68.868 -0.098 0.000 0.864 104 T HN 0.407 nan 8.240 nan 0.000 0.444 105 T N -0.622 113.913 114.554 -0.031 0.000 3.317 105 T HA 0.419 4.769 4.350 0.000 0.000 0.361 105 T C -2.503 172.186 174.700 -0.018 0.000 1.499 105 T CA -1.415 60.668 62.100 -0.029 0.000 1.529 105 T CB 1.503 70.345 68.868 -0.043 0.000 0.997 105 T HN -0.002 nan 8.240 nan 0.000 0.624 106 P HA 0.145 nan 4.420 nan 0.000 0.219 106 P C 1.041 178.332 177.300 -0.014 0.000 1.150 106 P CA 0.544 63.625 63.100 -0.031 0.000 0.814 106 P CB 0.095 31.758 31.700 -0.060 0.000 0.787 107 A N -1.144 121.675 122.820 -0.002 0.000 2.630 107 A HA 0.627 4.947 4.320 0.000 0.000 0.290 107 A C 0.823 178.439 177.584 0.054 0.000 1.267 107 A CA 0.189 52.236 52.037 0.016 0.000 0.950 107 A CB -0.595 18.410 19.000 0.008 0.000 1.144 107 A HN 0.299 nan 8.150 nan 0.000 0.527 108 G N -0.503 108.327 108.800 0.050 0.000 2.631 108 G HA2 -0.159 3.801 3.960 0.000 0.000 0.504 108 G HA3 -0.159 3.801 3.960 0.000 0.000 0.504 108 G C -0.029 174.884 174.900 0.022 0.000 1.306 108 G CA 0.003 45.155 45.100 0.087 0.000 0.897 108 G HN 0.353 nan 8.290 nan 0.000 0.520 109 Q N -0.801 118.936 119.800 -0.105 0.000 2.281 109 Q HA 0.291 4.631 4.340 0.000 0.000 0.215 109 Q C 1.593 177.414 176.000 -0.298 0.000 0.867 109 Q CA 0.580 56.217 55.803 -0.275 0.000 0.940 109 Q CB 0.609 29.103 28.738 -0.407 0.000 1.111 109 Q HN 0.699 nan 8.270 nan 0.000 0.513 110 Y N 0.401 120.698 120.300 -0.004 0.000 2.436 110 Y HA 0.163 4.713 4.550 0.000 0.000 0.288 110 Y C 0.930 176.831 175.900 0.002 0.000 1.112 110 Y CA -0.336 57.764 58.100 -0.001 0.000 1.220 110 Y CB 0.283 38.743 38.460 -0.000 0.000 1.073 110 Y HN -0.132 nan 8.280 nan 0.000 0.552 111 R N 1.611 122.218 120.500 0.179 0.000 2.641 111 R HA 0.185 4.525 4.340 0.000 0.000 0.269 111 R C 0.516 176.853 176.300 0.062 0.000 1.074 111 R CA 0.030 56.193 56.100 0.104 0.000 1.133 111 R CB 0.610 30.964 30.300 0.089 0.000 1.029 111 R HN 0.175 nan 8.270 nan 0.000 0.488 112 S N 0.799 116.531 115.700 0.054 0.000 2.576 112 S HA 0.127 4.597 4.470 0.000 0.000 0.276 112 S C 1.318 175.938 174.600 0.033 0.000 1.339 112 S CA -0.258 57.964 58.200 0.037 0.000 1.039 112 S CB 1.654 64.877 63.200 0.038 0.000 0.902 112 S HN 0.706 nan 8.310 nan 0.000 0.516 113 A N 2.752 125.582 122.820 0.016 0.000 1.986 113 A HA -0.119 4.201 4.320 0.000 0.000 0.220 113 A C 2.351 179.952 177.584 0.029 0.000 1.171 113 A CA 2.125 54.168 52.037 0.011 0.000 0.640 113 A CB -1.596 17.398 19.000 -0.010 0.000 0.811 113 A HN 1.211 nan 8.150 nan 0.000 0.451 114 S N -0.143 115.574 115.700 0.030 0.000 2.406 114 S HA -0.093 4.377 4.470 0.000 0.000 0.228 114 S C 1.046 175.714 174.600 0.113 0.000 1.020 114 S CA 1.124 59.350 58.200 0.043 0.000 0.965 114 S CB -0.301 62.906 63.200 0.012 0.000 0.798 114 S HN 0.532 nan 8.310 nan 0.000 0.488 115 D N 1.722 122.184 120.400 0.103 0.000 2.349 115 D HA 0.073 4.713 4.640 0.000 0.000 0.215 115 D C 1.302 177.668 176.300 0.109 0.000 1.016 115 D CA 1.163 55.241 54.000 0.129 0.000 0.870 115 D CB 0.134 40.990 40.800 0.093 0.000 0.917 115 D HN 0.693 nan 8.370 nan 0.000 0.524 116 T N -3.053 111.555 114.554 0.089 0.000 3.231 116 T HA 0.447 4.797 4.350 0.000 0.000 0.292 116 T C 0.818 175.560 174.700 0.071 0.000 1.001 116 T CA -0.545 61.591 62.100 0.060 0.000 0.920 116 T CB 0.661 69.551 68.868 0.036 0.000 1.140 116 T HN -0.030 nan 8.240 nan 0.000 0.525 117 G N 1.076 109.950 108.800 0.124 0.000 2.568 117 G HA2 0.507 4.467 3.960 0.000 0.000 0.293 117 G HA3 0.507 4.467 3.960 0.000 0.000 0.293 117 G C -0.636 174.382 174.900 0.196 0.000 1.347 117 G CA -1.021 44.158 45.100 0.132 0.000 1.039 117 G HN 0.408 nan 8.290 nan 0.000 0.523 118 N N 0.343 119.161 118.700 0.196 0.000 2.485 118 N HA 0.133 4.873 4.740 0.000 0.000 0.243 118 N C -1.041 174.656 175.510 0.311 0.000 0.987 118 N CA -0.360 52.826 53.050 0.227 0.000 0.940 118 N CB 1.456 40.059 38.487 0.193 0.000 1.122 118 N HN 0.314 nan 8.380 nan 0.000 0.509 119 W N 1.343 122.661 121.300 0.030 0.000 2.181 119 W HA 0.104 4.764 4.660 0.000 0.000 0.335 119 W C 0.485 177.021 176.519 0.028 0.000 1.310 119 W CA -0.539 56.819 57.345 0.021 0.000 1.226 119 W CB 0.304 29.776 29.460 0.020 0.000 1.155 119 W HN 0.096 nan 8.180 nan 0.000 0.565 120 V N 5.416 125.443 119.914 0.189 0.000 2.339 120 V HA 0.075 4.196 4.120 0.000 0.000 0.261 120 V C 0.327 176.497 176.094 0.127 0.000 1.058 120 V CA -0.852 61.518 62.300 0.117 0.000 0.897 120 V CB -0.838 31.010 31.823 0.042 0.000 1.052 120 V HN 0.477 nan 8.190 nan 0.000 0.480 121 N N 2.440 121.228 118.700 0.145 0.000 2.317 121 N HA 0.086 4.826 4.740 0.000 0.000 0.245 121 N C 1.587 177.150 175.510 0.088 0.000 1.294 121 N CA 0.307 53.440 53.050 0.137 0.000 0.924 121 N CB 0.394 38.957 38.487 0.127 0.000 1.186 121 N HN 0.683 nan 8.380 nan 0.000 0.495 122 S N -0.086 115.663 115.700 0.081 0.000 2.402 122 S HA -0.229 4.241 4.470 0.000 0.000 0.233 122 S C 1.115 175.742 174.600 0.044 0.000 1.030 122 S CA 1.626 59.861 58.200 0.058 0.000 1.003 122 S CB -0.491 62.741 63.200 0.055 0.000 0.813 122 S HN 0.786 nan 8.310 nan 0.000 0.477 123 D N 0.760 121.188 120.400 0.047 0.000 2.349 123 D HA 0.223 4.863 4.640 0.000 0.000 0.224 123 D C 1.350 177.670 176.300 0.035 0.000 1.029 123 D CA 0.596 54.619 54.000 0.038 0.000 0.879 123 D CB -0.891 39.933 40.800 0.040 0.000 0.906 123 D HN 0.679 nan 8.370 nan 0.000 0.528 124 G N -0.038 108.785 108.800 0.038 0.000 2.136 124 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 124 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 124 G C 0.362 175.282 174.900 0.033 0.000 0.989 124 G CA 0.584 45.701 45.100 0.027 0.000 0.682 124 G HN 0.775 nan 8.290 nan 0.000 0.522 125 T N -1.421 113.164 114.554 0.052 0.000 2.938 125 T HA 0.809 5.159 4.350 0.000 0.000 0.285 125 T C 0.332 175.083 174.700 0.087 0.000 1.028 125 T CA -0.433 61.702 62.100 0.059 0.000 1.005 125 T CB 2.627 71.536 68.868 0.067 0.000 1.157 125 T HN 1.323 nan 8.240 nan 0.000 0.550 126 I N -1.818 118.806 120.570 0.089 0.000 2.846 126 I HA 0.784 4.954 4.170 0.000 0.000 0.307 126 I C -1.024 175.184 176.117 0.152 0.000 1.053 126 I CA -1.603 59.777 61.300 0.132 0.000 1.050 126 I CB 1.828 39.902 38.000 0.123 0.000 1.239 126 I HN 0.640 nan 8.210 nan 0.000 0.439 127 F N 4.692 124.676 119.950 0.056 0.000 2.411 127 F HA 0.516 5.043 4.527 0.000 0.000 0.350 127 F C -1.357 174.478 175.800 0.057 0.000 1.114 127 F CA -0.281 57.737 58.000 0.030 0.000 1.135 127 F CB 0.736 39.720 39.000 -0.027 0.000 1.120 127 F HN 0.495 nan 8.300 nan 0.000 0.495 128 Y N 7.947 127.677 120.300 -0.950 0.000 2.409 128 Y HA 0.495 5.045 4.550 0.000 0.000 0.343 128 Y C -2.378 172.845 175.900 -1.127 0.000 0.973 128 Y CA -2.839 54.805 58.100 -0.760 0.000 1.064 128 Y CB 1.510 39.741 38.460 -0.381 0.000 1.207 128 Y HN 0.491 nan 8.280 nan 0.000 0.452 129 P HA -0.052 nan 4.420 nan 0.000 0.267 129 P C -0.607 176.188 177.300 -0.842 0.000 1.201 129 P CA 1.045 63.535 63.100 -1.017 0.000 0.775 129 P CB 0.349 31.280 31.700 -1.283 0.000 0.854 130 Y N -0.654 119.405 120.300 -0.403 0.000 2.818 130 Y HA -0.317 4.233 4.550 0.000 0.000 0.487 130 Y C 1.796 177.360 175.900 -0.560 0.000 1.146 130 Y CA 1.645 59.328 58.100 -0.694 0.000 2.839 130 Y CB -2.645 35.147 38.460 -1.113 0.000 0.893 130 Y HN 0.475 nan 8.280 nan 0.000 0.545 131 I N -2.095 118.356 120.570 -0.199 0.000 3.228 131 I HA 0.555 4.725 4.170 0.000 0.000 0.279 131 I C 1.631 177.710 176.117 -0.063 0.000 1.221 131 I CA 1.013 62.304 61.300 -0.015 0.000 1.458 131 I CB 0.023 38.064 38.000 0.069 0.000 1.105 131 I HN 0.664 nan 8.210 nan 0.000 0.445 132 G N 2.112 110.751 108.800 -0.268 0.000 2.496 132 G HA2 -0.226 3.734 3.960 0.000 0.000 0.243 132 G HA3 -0.226 3.734 3.960 0.000 0.000 0.243 132 G C -0.473 174.299 174.900 -0.214 0.000 1.176 132 G CA -0.164 44.802 45.100 -0.223 0.000 0.940 132 G HN 0.410 nan 8.290 nan 0.000 0.573 133 K N -0.001 120.412 120.400 0.022 0.000 2.249 133 K HA 0.557 4.877 4.320 0.000 0.000 0.280 133 K C -0.295 176.313 176.600 0.013 0.000 1.033 133 K CA -0.323 55.996 56.287 0.052 0.000 0.946 133 K CB 1.788 34.354 32.500 0.109 0.000 1.005 133 K HN 0.439 nan 8.250 nan 0.000 0.469 134 V N 2.786 122.705 119.914 0.009 0.000 2.604 134 V HA 0.139 4.259 4.120 0.000 0.000 0.305 134 V C -0.488 175.612 176.094 0.010 0.000 1.043 134 V CA -0.925 61.372 62.300 -0.004 0.000 0.888 134 V CB 1.714 33.515 31.823 -0.035 0.000 0.995 134 V HN 0.653 nan 8.190 nan 0.000 0.429 135 Q N 2.570 122.374 119.800 0.005 0.000 2.279 135 Q HA 0.453 4.793 4.340 0.000 0.000 0.256 135 Q C 0.178 176.176 176.000 -0.004 0.000 0.937 135 Q CA 0.188 55.995 55.803 0.007 0.000 0.933 135 Q CB 1.557 30.298 28.738 0.006 0.000 1.189 135 Q HN 0.743 nan 8.270 nan 0.000 0.417 136 V N 0.856 120.769 119.914 -0.002 0.000 3.251 136 V HA 0.589 4.709 4.120 0.000 0.000 0.239 136 V C 0.635 176.716 176.094 -0.021 0.000 1.332 136 V CA 0.187 62.480 62.300 -0.011 0.000 1.224 136 V CB -0.566 31.255 31.823 -0.005 0.000 1.004 136 V HN 0.681 nan 8.190 nan 0.000 0.464 137 A N 1.292 124.102 122.820 -0.018 0.000 2.548 137 A HA 0.482 4.802 4.320 0.000 0.000 0.247 137 A C 1.637 179.192 177.584 -0.048 0.000 1.067 137 A CA 1.085 53.101 52.037 -0.036 0.000 0.757 137 A CB -0.865 18.121 19.000 -0.024 0.000 0.996 137 A HN 2.218 nan 8.150 nan 0.000 0.504 138 G N 1.858 110.611 108.800 -0.079 0.000 2.195 138 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 138 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 138 G C 0.340 175.193 174.900 -0.077 0.000 0.984 138 G CA 0.726 45.777 45.100 -0.082 0.000 0.633 138 G HN 0.834 nan 8.290 nan 0.000 0.525 139 K N 0.636 120.996 120.400 -0.066 0.000 2.132 139 K HA 0.636 4.956 4.320 0.000 0.000 0.241 139 K C 0.687 177.259 176.600 -0.046 0.000 1.000 139 K CA 0.085 56.343 56.287 -0.048 0.000 0.911 139 K CB 1.035 33.517 32.500 -0.030 0.000 1.093 139 K HN 0.296 nan 8.250 nan 0.000 0.460 140 T N -2.706 111.835 114.554 -0.021 0.000 2.943 140 T HA 0.169 4.519 4.350 0.000 0.000 0.284 140 T C 1.420 176.135 174.700 0.025 0.000 1.015 140 T CA -0.829 61.277 62.100 0.011 0.000 1.042 140 T CB 1.235 70.109 68.868 0.010 0.000 1.055 140 T HN 0.352 nan 8.240 nan 0.000 0.500 141 V N -0.005 119.942 119.914 0.056 0.000 2.392 141 V HA -0.130 3.990 4.120 0.000 0.000 0.249 141 V C 2.402 178.510 176.094 0.023 0.000 1.059 141 V CA 1.913 64.237 62.300 0.039 0.000 1.051 141 V CB -1.756 30.100 31.823 0.054 0.000 0.658 141 V HN 0.878 nan 8.190 nan 0.000 0.455 142 S N 0.046 115.763 115.700 0.029 0.000 2.359 142 S HA -0.295 4.176 4.470 0.000 0.000 0.224 142 S C 2.021 176.625 174.600 0.006 0.000 1.035 142 S CA 2.208 60.420 58.200 0.020 0.000 1.018 142 S CB -0.466 62.747 63.200 0.022 0.000 0.876 142 S HN 0.745 nan 8.310 nan 0.000 0.448 143 Q N 0.331 120.132 119.800 0.002 0.000 2.030 143 Q HA -0.113 4.228 4.340 0.000 0.000 0.204 143 Q C 2.347 178.338 176.000 -0.015 0.000 0.986 143 Q CA 1.714 57.513 55.803 -0.007 0.000 0.843 143 Q CB -0.427 28.304 28.738 -0.010 0.000 0.904 143 Q HN 0.363 nan 8.270 nan 0.000 0.420 144 V N 0.908 120.811 119.914 -0.019 0.000 2.332 144 V HA -0.325 3.795 4.120 0.000 0.000 0.248 144 V C 2.319 178.383 176.094 -0.050 0.000 1.055 144 V CA 2.236 64.514 62.300 -0.037 0.000 1.038 144 V CB -0.723 31.077 31.823 -0.039 0.000 0.651 144 V HN 0.373 nan 8.190 nan 0.000 0.450 145 R N -0.127 120.354 120.500 -0.032 0.000 2.091 145 R HA -0.202 4.138 4.340 0.000 0.000 0.238 145 R C 2.370 178.655 176.300 -0.024 0.000 1.136 145 R CA 1.701 57.784 56.100 -0.028 0.000 0.959 145 R CB -0.204 30.100 30.300 0.006 0.000 0.856 145 R HN 0.536 nan 8.270 nan 0.000 0.437 146 Q N 0.688 120.479 119.800 -0.015 0.000 2.046 146 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 146 Q C 1.762 177.752 176.000 -0.018 0.000 0.975 146 Q CA 1.569 57.366 55.803 -0.010 0.000 0.836 146 Q CB -0.571 28.163 28.738 -0.006 0.000 0.896 146 Q HN 0.420 nan 8.270 nan 0.000 0.428 147 D N 0.908 121.292 120.400 -0.026 0.000 2.106 147 D HA -0.132 4.508 4.640 0.000 0.000 0.191 147 D C 1.957 178.233 176.300 -0.041 0.000 0.997 147 D CA 1.021 55.004 54.000 -0.028 0.000 0.834 147 D CB -0.217 40.565 40.800 -0.031 0.000 0.956 147 D HN 0.212 nan 8.370 nan 0.000 0.448 148 I N 0.026 120.547 120.570 -0.081 0.000 2.315 148 I HA -0.230 3.940 4.170 0.000 0.000 0.248 148 I C 2.282 178.359 176.117 -0.067 0.000 1.117 148 I CA 1.080 62.303 61.300 -0.129 0.000 1.404 148 I CB -0.479 37.353 38.000 -0.280 0.000 1.071 148 I HN 0.041 nan 8.210 nan 0.000 0.419 149 T N 0.719 115.250 114.554 -0.039 0.000 2.674 149 T HA -0.173 4.177 4.350 0.000 0.000 0.265 149 T C 2.125 176.834 174.700 0.015 0.000 1.039 149 T CA 2.022 64.121 62.100 -0.001 0.000 1.150 149 T CB -0.374 68.500 68.868 0.009 0.000 0.864 149 T HN 0.502 nan 8.240 nan 0.000 0.427 150 S N 2.307 118.012 115.700 0.009 0.000 2.353 150 S HA -0.169 4.301 4.470 0.000 0.000 0.222 150 S C 2.063 176.681 174.600 0.030 0.000 1.035 150 S CA 1.003 59.211 58.200 0.014 0.000 1.025 150 S CB -0.506 62.698 63.200 0.007 0.000 0.902 150 S HN 0.430 nan 8.310 nan 0.000 0.440 151 R N 0.367 120.891 120.500 0.039 0.000 2.120 151 R HA 0.098 4.438 4.340 0.000 0.000 0.234 151 R C 2.091 178.485 176.300 0.157 0.000 1.123 151 R CA 1.019 57.169 56.100 0.082 0.000 0.975 151 R CB -0.495 29.848 30.300 0.072 0.000 0.866 151 R HN 0.276 nan 8.270 nan 0.000 0.446 152 L N 0.517 121.822 121.223 0.136 0.000 2.478 152 L HA -0.017 4.323 4.340 0.000 0.000 0.223 152 L C 1.561 178.529 176.870 0.164 0.000 1.140 152 L CA 1.670 56.636 54.840 0.209 0.000 0.842 152 L CB -0.352 41.785 42.059 0.130 0.000 0.953 152 L HN 0.058 nan 8.230 nan 0.000 0.452 153 T N -1.486 113.116 114.554 0.080 0.000 2.881 153 T HA -0.183 4.168 4.350 0.000 0.000 0.270 153 T C 1.793 176.477 174.700 -0.027 0.000 1.068 153 T CA 1.698 63.814 62.100 0.027 0.000 1.131 153 T CB -0.312 68.561 68.868 0.008 0.000 0.871 153 T HN 0.592 nan 8.240 nan 0.000 0.479 154 T N -0.518 113.985 114.554 -0.085 0.000 3.035 154 T HA -0.030 4.320 4.350 0.000 0.000 0.268 154 T C 1.422 175.832 174.700 -0.482 0.000 1.109 154 T CA 0.689 62.604 62.100 -0.308 0.000 1.119 154 T CB -0.344 68.257 68.868 -0.445 0.000 0.900 154 T HN 0.528 nan 8.240 nan 0.000 0.503 155 Y N 1.022 121.292 120.300 -0.050 0.000 2.607 155 Y HA 0.494 5.044 4.550 0.000 0.000 0.276 155 Y C 1.036 176.863 175.900 -0.120 0.000 1.117 155 Y CA -0.978 57.048 58.100 -0.124 0.000 1.273 155 Y CB 0.512 38.843 38.460 -0.215 0.000 1.282 155 Y HN 0.339 nan 8.280 nan 0.000 0.514 156 I N -0.437 120.170 120.570 0.060 0.000 2.530 156 I HA 0.470 4.640 4.170 0.000 0.000 0.297 156 I C -0.569 175.565 176.117 0.028 0.000 1.011 156 I CA -1.044 60.262 61.300 0.010 0.000 1.107 156 I CB 2.307 40.236 38.000 -0.118 0.000 1.285 156 I HN -0.021 nan 8.210 nan 0.000 0.436 157 E N 4.755 124.984 120.200 0.048 0.000 2.257 157 E HA 0.169 4.519 4.350 0.000 0.000 0.278 157 E C -0.062 176.573 176.600 0.059 0.000 1.049 157 E CA -0.063 56.362 56.400 0.041 0.000 0.876 157 E CB 0.617 30.340 29.700 0.039 0.000 1.035 157 E HN 0.805 nan 8.360 nan 0.000 0.419 158 S N 3.957 119.682 115.700 0.041 0.000 3.578 158 S HA -0.094 4.376 4.470 0.000 0.000 0.449 158 S C -2.513 172.128 174.600 0.069 0.000 0.853 158 S CA -0.109 58.118 58.200 0.044 0.000 1.348 158 S CB -0.770 62.453 63.200 0.037 0.000 0.907 158 S HN 0.547 nan 8.310 nan 0.000 0.627 159 P HA 0.326 nan 4.420 nan 0.000 0.281 159 P C -0.649 176.716 177.300 0.108 0.000 1.252 159 P CA -0.218 62.935 63.100 0.089 0.000 0.778 159 P CB 0.587 32.325 31.700 0.063 0.000 0.895 160 Q N 2.253 122.159 119.800 0.176 0.000 2.400 160 Q HA 0.425 4.765 4.340 0.000 0.000 0.255 160 Q C -0.548 175.669 176.000 0.363 0.000 1.008 160 Q CA -0.503 55.423 55.803 0.206 0.000 0.841 160 Q CB 1.455 30.293 28.738 0.167 0.000 1.220 160 Q HN 0.190 nan 8.270 nan 0.000 0.474 161 V N 1.963 122.038 119.914 0.268 0.000 2.735 161 V HA 0.501 4.621 4.120 0.000 0.000 0.310 161 V C -0.548 175.708 176.094 0.269 0.000 1.061 161 V CA -0.737 61.701 62.300 0.230 0.000 0.913 161 V CB 2.486 34.348 31.823 0.064 0.000 1.005 161 V HN 0.600 nan 8.190 nan 0.000 0.428 162 D N 1.536 122.073 120.400 0.228 0.000 2.523 162 D HA 0.794 5.434 4.640 0.000 0.000 0.236 162 D C -1.580 174.743 176.300 0.039 0.000 1.094 162 D CA -0.242 53.870 54.000 0.186 0.000 0.942 162 D CB 2.528 43.527 40.800 0.331 0.000 1.447 162 D HN 0.298 nan 8.370 nan 0.000 0.479 163 V N 1.271 121.203 119.914 0.032 0.000 2.817 163 V HA 0.639 4.759 4.120 0.000 0.000 0.303 163 V C -0.492 175.605 176.094 0.004 0.000 1.151 163 V CA -0.622 61.672 62.300 -0.010 0.000 0.929 163 V CB 1.514 33.318 31.823 -0.031 0.000 1.030 163 V HN 0.779 nan 8.190 nan 0.000 0.427 164 S N 4.315 120.003 115.700 -0.020 0.000 2.794 164 S HA 0.771 5.241 4.470 0.000 0.000 0.299 164 S C -1.191 173.347 174.600 -0.104 0.000 1.179 164 S CA -0.949 57.234 58.200 -0.028 0.000 0.838 164 S CB 2.072 65.268 63.200 -0.006 0.000 1.206 164 S HN 0.397 nan 8.310 nan 0.000 0.523 165 I N 1.769 122.213 120.570 -0.210 0.000 2.307 165 I HA 0.412 4.582 4.170 0.000 0.000 0.289 165 I C 1.302 177.180 176.117 -0.397 0.000 1.021 165 I CA -0.669 60.359 61.300 -0.454 0.000 1.224 165 I CB 0.324 37.636 38.000 -1.146 0.000 1.376 165 I HN 0.966 nan 8.210 nan 0.000 0.470 166 A N 5.391 128.066 122.820 -0.241 0.000 1.969 166 A HA 0.353 4.674 4.320 0.000 0.000 0.218 166 A C 1.077 178.564 177.584 -0.161 0.000 1.169 166 A CA 1.192 53.143 52.037 -0.145 0.000 0.635 166 A CB 0.117 19.076 19.000 -0.068 0.000 0.810 166 A HN 0.784 nan 8.150 nan 0.000 0.445 167 A N -1.221 121.442 122.820 -0.262 0.000 2.456 167 A HA 0.614 4.934 4.320 0.000 0.000 0.288 167 A C -1.182 176.240 177.584 -0.270 0.000 1.042 167 A CA -0.524 51.401 52.037 -0.187 0.000 0.738 167 A CB 0.374 19.294 19.000 -0.134 0.000 1.266 167 A HN 0.179 nan 8.150 nan 0.000 0.407 168 F N 2.350 122.248 119.950 -0.088 0.000 2.406 168 F HA 0.393 4.920 4.527 0.000 0.000 0.358 168 F C 1.478 177.250 175.800 -0.047 0.000 1.161 168 F CA 0.114 58.066 58.000 -0.081 0.000 1.185 168 F CB 0.954 39.862 39.000 -0.154 0.000 1.421 168 F HN 0.721 nan 8.300 nan 0.000 0.576 169 R N 0.022 120.566 120.500 0.073 0.000 2.394 169 R HA 0.019 4.359 4.340 0.000 0.000 0.220 169 R C 2.011 178.325 176.300 0.023 0.000 0.887 169 R CA 0.793 56.899 56.100 0.010 0.000 1.034 169 R CB 0.430 30.667 30.300 -0.105 0.000 1.179 169 R HN 0.581 nan 8.270 nan 0.000 0.561 170 S N 0.376 116.102 115.700 0.044 0.000 2.388 170 S HA -0.009 4.461 4.470 0.000 0.000 0.223 170 S C 0.798 175.345 174.600 -0.088 0.000 1.034 170 S CA 0.267 58.456 58.200 -0.017 0.000 0.963 170 S CB 0.127 63.309 63.200 -0.031 0.000 0.827 170 S HN 0.132 nan 8.310 nan 0.000 0.481 171 Q N 1.261 121.068 119.800 0.012 0.000 2.342 171 Q HA 0.694 5.035 4.340 0.000 0.000 0.267 171 Q C -0.949 175.186 176.000 0.225 0.000 1.038 171 Q CA -0.714 55.097 55.803 0.013 0.000 0.832 171 Q CB 2.187 30.940 28.738 0.025 0.000 1.323 171 Q HN 0.545 nan 8.270 nan 0.000 0.448 172 K N -0.931 119.699 120.400 0.384 0.000 2.607 172 K HA 0.720 5.040 4.320 0.000 0.000 0.287 172 K C -1.625 174.858 176.600 -0.194 0.000 0.996 172 K CA -0.792 55.517 56.287 0.038 0.000 0.876 172 K CB 1.289 33.763 32.500 -0.043 0.000 1.496 172 K HN 0.342 nan 8.250 nan 0.000 0.415 173 V N 1.085 120.802 119.914 -0.328 0.000 2.962 173 V HA 0.430 4.550 4.120 0.000 0.000 0.313 173 V C -1.589 174.201 176.094 -0.507 0.000 1.099 173 V CA -0.894 61.178 62.300 -0.379 0.000 0.971 173 V CB 1.690 33.434 31.823 -0.131 0.000 1.028 173 V HN 0.695 nan 8.190 nan 0.000 0.430 174 Y N 1.668 121.988 120.300 0.033 0.000 2.417 174 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 174 Y C 0.097 176.031 175.900 0.057 0.000 0.961 174 Y CA -0.901 57.225 58.100 0.042 0.000 1.215 174 Y CB 1.405 39.887 38.460 0.037 0.000 1.120 174 Y HN 0.292 nan 8.280 nan 0.000 0.499 175 V N 4.336 124.343 119.914 0.154 0.000 2.270 175 V HA 0.322 4.442 4.120 0.000 0.000 0.263 175 V C 0.096 176.270 176.094 0.133 0.000 1.066 175 V CA -0.585 61.786 62.300 0.118 0.000 0.857 175 V CB -0.138 31.720 31.823 0.058 0.000 1.099 175 V HN 0.876 nan 8.190 nan 0.000 0.476 176 T N 0.714 115.377 114.554 0.183 0.000 2.949 176 T HA 0.974 5.324 4.350 0.000 0.000 0.287 176 T C 0.386 175.189 174.700 0.171 0.000 1.034 176 T CA -0.058 62.161 62.100 0.198 0.000 1.018 176 T CB 2.274 71.293 68.868 0.252 0.000 1.135 176 T HN 1.326 nan 8.240 nan 0.000 0.532 177 G N 0.565 109.443 108.800 0.130 0.000 2.341 177 G HA2 -0.027 3.933 3.960 0.000 0.000 0.196 177 G HA3 -0.027 3.933 3.960 0.000 0.000 0.196 177 G C -0.929 173.914 174.900 -0.094 0.000 1.231 177 G CA -0.701 44.335 45.100 -0.106 0.000 1.155 177 G HN 0.710 nan 8.290 nan 0.000 0.529 178 E N 1.213 121.304 120.200 -0.181 0.000 2.392 178 E HA 0.353 4.704 4.350 0.000 0.000 0.307 178 E C 0.822 177.376 176.600 -0.076 0.000 1.505 178 E CA 0.300 56.638 56.400 -0.103 0.000 1.716 178 E CB 0.190 29.824 29.700 -0.111 0.000 1.450 178 E HN 1.019 nan 8.360 nan 0.000 0.484 179 V N -2.982 116.902 119.914 -0.050 0.000 2.850 179 V HA 0.650 4.770 4.120 0.000 0.000 0.315 179 V C 1.468 177.550 176.094 -0.020 0.000 1.064 179 V CA -0.447 61.834 62.300 -0.030 0.000 0.979 179 V CB 1.633 33.447 31.823 -0.015 0.000 1.039 179 V HN 0.168 nan 8.190 nan 0.000 0.452 180 A N 2.622 125.430 122.820 -0.019 0.000 1.884 180 A HA -0.143 4.177 4.320 0.000 0.000 0.219 180 A C 0.992 178.573 177.584 -0.005 0.000 1.197 180 A CA 2.206 54.234 52.037 -0.015 0.000 0.637 180 A CB -1.087 17.903 19.000 -0.017 0.000 0.827 180 A HN 1.009 nan 8.150 nan 0.000 0.450 181 N N -0.223 118.478 118.700 0.001 0.000 2.623 181 N HA 0.397 5.137 4.740 0.000 0.000 0.256 181 N C -1.226 174.296 175.510 0.020 0.000 1.045 181 N CA -0.262 52.793 53.050 0.010 0.000 0.863 181 N CB 1.780 40.271 38.487 0.007 0.000 1.182 181 N HN 0.185 nan 8.380 nan 0.000 0.523 182 S N 1.085 116.803 115.700 0.030 0.000 2.576 182 S HA 0.743 5.213 4.470 0.000 0.000 0.276 182 S C 0.814 175.450 174.600 0.059 0.000 1.339 182 S CA -0.369 57.862 58.200 0.051 0.000 1.039 182 S CB 1.252 64.490 63.200 0.063 0.000 0.902 182 S HN 0.754 nan 8.310 nan 0.000 0.516 183 G N 1.266 110.114 108.800 0.080 0.000 2.356 183 G HA2 0.217 4.177 3.960 0.000 0.000 0.300 183 G HA3 0.217 4.177 3.960 0.000 0.000 0.300 183 G C -1.789 173.168 174.900 0.094 0.000 1.331 183 G CA -1.138 44.014 45.100 0.088 0.000 0.905 183 G HN 0.561 nan 8.290 nan 0.000 0.587 184 K N -0.011 120.443 120.400 0.091 0.000 2.168 184 K HA 0.529 4.849 4.320 0.000 0.000 0.258 184 K C -0.226 176.365 176.600 -0.015 0.000 1.010 184 K CA -0.120 56.184 56.287 0.028 0.000 0.929 184 K CB 0.745 33.265 32.500 0.033 0.000 0.998 184 K HN 0.520 nan 8.250 nan 0.000 0.479 185 Q N 0.441 120.202 119.800 -0.065 0.000 2.271 185 Q HA 0.349 4.689 4.340 0.000 0.000 0.268 185 Q C -1.287 174.668 176.000 -0.075 0.000 1.021 185 Q CA -0.779 54.988 55.803 -0.060 0.000 0.802 185 Q CB 2.222 30.925 28.738 -0.058 0.000 1.282 185 Q HN 0.717 nan 8.270 nan 0.000 0.431 186 A N 3.266 126.047 122.820 -0.065 0.000 2.462 186 A HA 0.256 4.576 4.320 0.000 0.000 0.243 186 A C 0.108 177.628 177.584 -0.106 0.000 1.076 186 A CA -0.228 51.775 52.037 -0.056 0.000 0.773 186 A CB 0.184 19.155 19.000 -0.048 0.000 1.010 186 A HN 0.613 nan 8.150 nan 0.000 0.493 187 I N 3.300 123.860 120.570 -0.017 0.000 2.436 187 I HA 0.174 4.344 4.170 0.000 0.000 0.289 187 I C 1.230 177.234 176.117 -0.187 0.000 1.083 187 I CA 0.766 62.073 61.300 0.011 0.000 1.372 187 I CB -0.198 37.926 38.000 0.207 0.000 1.408 187 I HN 0.910 nan 8.210 nan 0.000 0.516 188 T N 2.873 117.139 114.554 -0.480 0.000 2.678 188 T HA 0.279 4.630 4.350 0.000 0.000 0.260 188 T C 1.027 175.367 174.700 -0.600 0.000 0.932 188 T CA -0.680 60.615 62.100 -1.341 0.000 1.043 188 T CB 0.974 68.885 68.868 -1.595 0.000 1.413 188 T HN 0.544 nan 8.240 nan 0.000 0.568 189 N N 0.012 118.382 118.700 -0.550 0.000 2.461 189 N HA 0.073 4.813 4.740 0.000 0.000 0.188 189 N C 0.166 175.762 175.510 0.144 0.000 1.134 189 N CA 0.050 53.135 53.050 0.059 0.000 0.878 189 N CB -0.176 38.394 38.487 0.138 0.000 0.972 189 N HN 0.646 nan 8.380 nan 0.000 0.456 190 I N 1.330 121.829 120.570 -0.118 0.000 2.404 190 I HA 0.348 4.518 4.170 0.000 0.000 0.293 190 I C -2.345 173.477 176.117 -0.491 0.000 0.992 190 I CA -2.357 58.805 61.300 -0.230 0.000 1.149 190 I CB 1.791 39.665 38.000 -0.210 0.000 1.315 190 I HN -0.303 nan 8.210 nan 0.000 0.446 191 P HA 0.072 nan 4.420 nan 0.000 0.268 191 P C -0.915 176.096 177.300 -0.482 0.000 1.208 191 P CA -0.171 62.345 63.100 -0.973 0.000 0.777 191 P CB 0.573 31.828 31.700 -0.742 0.000 0.875 192 L N 2.515 123.507 121.223 -0.384 0.000 2.406 192 L HA 0.467 4.808 4.340 0.000 0.000 0.270 192 L C -0.172 176.584 176.870 -0.190 0.000 0.982 192 L CA -0.027 54.672 54.840 -0.235 0.000 0.843 192 L CB 1.108 43.056 42.059 -0.185 0.000 1.225 192 L HN 0.466 nan 8.230 nan 0.000 0.412 193 T N 0.657 115.125 114.554 -0.144 0.000 2.948 193 T HA 0.452 4.802 4.350 0.000 0.000 0.285 193 T C 1.354 176.026 174.700 -0.047 0.000 1.019 193 T CA -0.358 61.687 62.100 -0.092 0.000 1.013 193 T CB 1.313 70.129 68.868 -0.088 0.000 1.117 193 T HN 0.213 nan 8.240 nan 0.000 0.533 194 V N 0.929 120.843 119.914 0.001 0.000 2.277 194 V HA -0.233 3.887 4.120 0.000 0.000 0.253 194 V C 2.797 178.892 176.094 0.003 0.000 1.067 194 V CA 1.995 64.309 62.300 0.023 0.000 1.047 194 V CB -0.953 30.915 31.823 0.074 0.000 0.649 194 V HN 0.796 nan 8.190 nan 0.000 0.447 195 M N -0.646 118.947 119.600 -0.011 0.000 2.159 195 M HA -0.168 4.312 4.480 0.000 0.000 0.263 195 M C 2.029 178.311 176.300 -0.030 0.000 1.063 195 M CA 1.734 57.023 55.300 -0.018 0.000 1.110 195 M CB -1.172 31.410 32.600 -0.030 0.000 1.374 195 M HN 0.454 nan 8.290 nan 0.000 0.411 196 D N 0.056 120.426 120.400 -0.051 0.000 2.117 196 D HA -0.051 4.589 4.640 0.000 0.000 0.198 196 D C 1.876 178.145 176.300 -0.051 0.000 0.982 196 D CA 1.496 55.457 54.000 -0.065 0.000 0.828 196 D CB 0.016 40.756 40.800 -0.100 0.000 0.967 196 D HN 0.313 nan 8.370 nan 0.000 0.464 197 A N 1.062 123.856 122.820 -0.043 0.000 1.968 197 A HA -0.095 4.225 4.320 0.000 0.000 0.217 197 A C 2.178 179.755 177.584 -0.013 0.000 1.169 197 A CA 0.623 52.642 52.037 -0.030 0.000 0.638 197 A CB -0.295 18.692 19.000 -0.021 0.000 0.812 197 A HN 0.102 nan 8.150 nan 0.000 0.446 198 I N 0.642 121.209 120.570 -0.005 0.000 2.286 198 I HA -0.185 3.985 4.170 0.000 0.000 0.245 198 I C 1.988 178.104 176.117 -0.001 0.000 1.104 198 I CA 1.153 62.456 61.300 0.005 0.000 1.397 198 I CB -1.535 36.478 38.000 0.021 0.000 1.072 198 I HN 0.412 nan 8.210 nan 0.000 0.417 199 N N 1.096 119.791 118.700 -0.009 0.000 2.171 199 N HA -0.070 4.670 4.740 0.000 0.000 0.184 199 N C 1.864 177.363 175.510 -0.019 0.000 1.021 199 N CA 1.358 54.400 53.050 -0.014 0.000 0.854 199 N CB 0.110 38.586 38.487 -0.020 0.000 0.994 199 N HN 0.266 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 0.050 4.370 4.320 0.000 0.000 0.219 200 A C 2.067 179.641 177.584 -0.017 0.000 1.156 200 A CA 1.460 53.481 52.037 -0.027 0.000 0.671 200 A CB -0.288 18.689 19.000 -0.039 0.000 0.794 200 A HN 0.336 nan 8.150 nan 0.000 0.459 201 A N -2.064 120.750 122.820 -0.011 0.000 2.251 201 A HA 0.435 4.755 4.320 0.000 0.000 0.209 201 A C 1.700 179.280 177.584 -0.006 0.000 1.187 201 A CA 1.116 53.151 52.037 -0.004 0.000 0.823 201 A CB -0.645 18.357 19.000 0.003 0.000 0.846 201 A HN 1.781 nan 8.150 nan 0.000 0.486 202 G N -2.578 106.216 108.800 -0.010 0.000 2.159 202 G HA2 0.289 4.249 3.960 0.000 0.000 0.227 202 G HA3 0.289 4.249 3.960 0.000 0.000 0.227 202 G C 1.297 176.188 174.900 -0.016 0.000 0.986 202 G CA 0.379 45.471 45.100 -0.013 0.000 0.651 202 G HN 2.404 nan 8.290 nan 0.000 0.523 203 G N -1.440 107.352 108.800 -0.013 0.000 2.631 203 G HA2 0.190 4.150 3.960 0.000 0.000 0.504 203 G HA3 0.190 4.150 3.960 0.000 0.000 0.504 203 G C -0.226 174.661 174.900 -0.021 0.000 1.306 203 G CA -0.330 44.761 45.100 -0.014 0.000 0.897 203 G HN 1.208 nan 8.290 nan 0.000 0.520 204 L N 0.630 121.835 121.223 -0.031 0.000 2.375 204 L HA 0.662 5.002 4.340 0.000 0.000 0.271 204 L C 1.362 178.189 176.870 -0.071 0.000 1.107 204 L CA -0.253 54.558 54.840 -0.048 0.000 0.806 204 L CB 1.159 43.184 42.059 -0.057 0.000 1.146 204 L HN 1.184 nan 8.230 nan 0.000 0.447 205 A N 1.688 124.466 122.820 -0.071 0.000 2.280 205 A HA 0.573 4.893 4.320 0.000 0.000 0.268 205 A C 1.141 178.665 177.584 -0.101 0.000 1.111 205 A CA 0.385 52.378 52.037 -0.072 0.000 0.814 205 A CB 0.351 19.317 19.000 -0.057 0.000 1.093 205 A HN 0.925 nan 8.150 nan 0.000 0.498 206 A N 0.416 123.181 122.820 -0.091 0.000 1.834 206 A HA -0.094 4.226 4.320 0.000 0.000 0.216 206 A C 0.934 178.442 177.584 -0.127 0.000 1.203 206 A CA 1.905 53.876 52.037 -0.110 0.000 0.621 206 A CB -0.974 17.976 19.000 -0.084 0.000 0.841 206 A HN 0.917 nan 8.150 nan 0.000 0.446 207 D N -0.064 120.279 120.400 -0.094 0.000 2.896 207 D HA 0.505 5.145 4.640 0.000 0.000 0.240 207 D C -0.265 175.987 176.300 -0.079 0.000 1.193 207 D CA 0.391 54.339 54.000 -0.087 0.000 0.983 207 D CB -0.197 40.567 40.800 -0.061 0.000 1.074 207 D HN 0.402 nan 8.370 nan 0.000 0.496 208 A N 0.840 123.599 122.820 -0.101 0.000 2.304 208 A HA 0.359 4.679 4.320 0.000 0.000 0.323 208 A C -0.090 177.491 177.584 -0.004 0.000 1.195 208 A CA -0.920 51.074 52.037 -0.072 0.000 0.826 208 A CB 0.930 19.883 19.000 -0.080 0.000 1.184 208 A HN 0.198 nan 8.150 nan 0.000 0.496 209 D N 3.836 124.252 120.400 0.027 0.000 2.600 209 D HA 0.003 4.643 4.640 0.000 0.000 0.226 209 D C 1.087 177.513 176.300 0.210 0.000 1.119 209 D CA -0.490 53.578 54.000 0.114 0.000 1.051 209 D CB -0.092 40.738 40.800 0.051 0.000 1.106 209 D HN 0.622 nan 8.370 nan 0.000 0.491 210 W N 2.597 123.869 121.300 -0.047 0.000 2.721 210 W HA -0.018 4.642 4.660 -0.000 0.000 0.245 210 W C 0.726 177.251 176.519 0.010 0.000 1.276 210 W CA -0.060 57.271 57.345 -0.022 0.000 1.342 210 W CB -0.903 28.555 29.460 -0.004 0.000 1.135 210 W HN 0.218 nan 8.180 nan 0.000 0.654 211 R N 0.626 121.087 120.500 -0.064 0.000 2.276 211 R HA 0.034 4.374 4.340 0.000 0.000 0.196 211 R C 0.398 176.660 176.300 -0.064 0.000 0.961 211 R CA 0.650 56.632 56.100 -0.197 0.000 1.024 211 R CB -0.114 30.069 30.300 -0.195 0.000 0.940 211 R HN 0.039 nan 8.270 nan 0.000 0.480 212 N N 0.386 119.087 118.700 0.002 0.000 2.553 212 N HA 0.108 4.848 4.740 0.000 0.000 0.298 212 N C -0.899 174.635 175.510 0.040 0.000 1.596 212 N CA -0.080 52.983 53.050 0.023 0.000 0.910 212 N CB 1.508 40.018 38.487 0.038 0.000 1.336 212 N HN -0.144 nan 8.380 nan 0.000 0.497 213 V N 1.025 120.957 119.914 0.029 0.000 2.715 213 V HA 0.150 4.270 4.120 0.000 0.000 0.299 213 V C 0.602 176.731 176.094 0.059 0.000 1.054 213 V CA -0.207 62.112 62.300 0.032 0.000 1.077 213 V CB 1.565 33.406 31.823 0.029 0.000 0.972 213 V HN -0.007 nan 8.190 nan 0.000 0.484 214 V N 5.909 125.885 119.914 0.104 0.000 2.326 214 V HA 0.341 4.461 4.120 0.000 0.000 0.281 214 V C -0.368 175.789 176.094 0.105 0.000 1.015 214 V CA -0.488 61.885 62.300 0.122 0.000 0.823 214 V CB 1.318 33.264 31.823 0.205 0.000 1.009 214 V HN 0.640 nan 8.190 nan 0.000 0.436 215 L N 5.411 126.656 121.223 0.037 0.000 2.257 215 L HA 0.606 4.946 4.340 0.000 0.000 0.290 215 L C 0.406 177.301 176.870 0.043 0.000 1.044 215 L CA 0.662 55.518 54.840 0.026 0.000 0.810 215 L CB 1.482 43.500 42.059 -0.068 0.000 1.193 215 L HN 0.657 nan 8.230 nan 0.000 0.425 216 T N 4.416 119.017 114.554 0.080 0.000 2.910 216 T HA 0.268 4.618 4.350 0.000 0.000 0.323 216 T C -0.889 173.887 174.700 0.127 0.000 1.091 216 T CA -0.046 62.100 62.100 0.077 0.000 0.960 216 T CB -0.405 68.497 68.868 0.057 0.000 1.024 216 T HN 0.582 nan 8.240 nan 0.000 0.509 217 H N 3.071 122.145 119.070 0.006 0.000 2.539 217 H HA 0.344 4.900 4.556 0.000 0.000 0.332 217 H C 0.322 175.644 175.328 -0.010 0.000 1.031 217 H CA -0.755 55.301 56.048 0.013 0.000 1.206 217 H CB 0.200 29.977 29.762 0.025 0.000 1.446 217 H HN 0.699 nan 8.280 nan 0.000 0.496 218 N N 3.871 122.323 118.700 -0.413 0.000 2.696 218 N HA -0.200 4.540 4.740 0.000 0.000 0.256 218 N C 0.143 175.543 175.510 -0.183 0.000 1.031 218 N CA 0.454 53.287 53.050 -0.362 0.000 0.730 218 N CB -0.816 37.334 38.487 -0.563 0.000 0.894 218 N HN 1.157 nan 8.380 nan 0.000 0.544 219 G N 0.768 109.508 108.800 -0.100 0.000 2.386 219 G HA2 -0.323 3.637 3.960 0.000 0.000 0.295 219 G HA3 -0.323 3.637 3.960 0.000 0.000 0.295 219 G C -0.247 174.622 174.900 -0.052 0.000 0.979 219 G CA 1.091 46.156 45.100 -0.060 0.000 1.193 219 G HN 0.631 nan 8.290 nan 0.000 0.508 220 K N 0.529 120.907 120.400 -0.035 0.000 2.619 220 K HA 0.261 4.581 4.320 0.000 0.000 0.251 220 K C -0.772 175.831 176.600 0.004 0.000 0.987 220 K CA -0.975 55.302 56.287 -0.017 0.000 0.844 220 K CB 1.116 33.602 32.500 -0.023 0.000 1.237 220 K HN 0.067 nan 8.250 nan 0.000 0.447 221 D N 2.442 122.845 120.400 0.004 0.000 2.525 221 D HA 0.048 4.688 4.640 0.000 0.000 0.235 221 D C -0.592 175.711 176.300 0.005 0.000 1.137 221 D CA 0.961 54.968 54.000 0.011 0.000 0.868 221 D CB 1.124 41.931 40.800 0.012 0.000 1.180 221 D HN 0.409 nan 8.370 nan 0.000 0.465 222 T N 2.235 116.786 114.554 -0.004 0.000 3.071 222 T HA 0.236 4.586 4.350 0.000 0.000 0.311 222 T C 0.042 174.727 174.700 -0.024 0.000 1.042 222 T CA -0.807 61.273 62.100 -0.034 0.000 1.028 222 T CB 2.043 70.838 68.868 -0.120 0.000 1.068 222 T HN 0.140 nan 8.240 nan 0.000 0.451 223 K N 2.654 123.053 120.400 -0.002 0.000 2.144 223 K HA 0.680 5.000 4.320 0.000 0.000 0.270 223 K C -0.919 175.692 176.600 0.018 0.000 1.005 223 K CA -0.564 55.732 56.287 0.014 0.000 0.932 223 K CB 0.632 33.144 32.500 0.020 0.000 1.021 223 K HN 0.522 nan 8.250 nan 0.000 0.462 224 I N 2.015 122.598 120.570 0.021 0.000 2.548 224 I HA 0.054 4.224 4.170 0.000 0.000 0.287 224 I C -0.796 175.321 176.117 0.000 0.000 1.103 224 I CA -0.557 60.766 61.300 0.037 0.000 1.049 224 I CB 2.107 40.138 38.000 0.051 0.000 1.232 224 I HN 0.471 nan 8.210 nan 0.000 0.429 225 S N 6.620 122.302 115.700 -0.030 0.000 2.420 225 S HA 0.457 4.927 4.470 0.000 0.000 0.313 225 S C 0.824 175.335 174.600 -0.149 0.000 1.079 225 S CA -0.600 57.535 58.200 -0.109 0.000 1.104 225 S CB 0.619 63.758 63.200 -0.101 0.000 0.969 225 S HN 0.635 nan 8.310 nan 0.000 0.471 226 L N 4.585 125.706 121.223 -0.169 0.000 2.395 226 L HA 0.046 4.386 4.340 0.000 0.000 0.218 226 L C 1.997 178.662 176.870 -0.340 0.000 1.130 226 L CA 0.592 55.372 54.840 -0.101 0.000 0.826 226 L CB -0.558 41.592 42.059 0.152 0.000 0.941 226 L HN 0.802 nan 8.230 nan 0.000 0.451 227 Y N 1.503 121.178 120.300 -1.042 0.000 2.089 227 Y HA -0.306 4.245 4.550 0.000 0.000 0.282 227 Y C 2.543 178.167 175.900 -0.460 0.000 1.139 227 Y CA 1.492 58.887 58.100 -1.175 0.000 1.123 227 Y CB -0.444 37.266 38.460 -1.250 0.000 0.980 227 Y HN 0.068 nan 8.280 nan 0.000 0.493 228 A N 0.725 123.221 122.820 -0.540 0.000 1.908 228 A HA -0.178 4.143 4.320 0.000 0.000 0.218 228 A C 2.463 179.853 177.584 -0.322 0.000 1.181 228 A CA 1.862 53.626 52.037 -0.455 0.000 0.627 228 A CB -1.243 17.632 19.000 -0.209 0.000 0.818 228 A HN 0.648 nan 8.150 nan 0.000 0.445 229 L N -1.167 119.921 121.223 -0.224 0.000 1.961 229 L HA -0.155 4.185 4.340 0.000 0.000 0.209 229 L C 2.860 179.657 176.870 -0.122 0.000 1.075 229 L CA 1.866 56.625 54.840 -0.136 0.000 0.749 229 L CB -0.271 41.744 42.059 -0.074 0.000 0.890 229 L HN 0.435 nan 8.230 nan 0.000 0.433 230 M N -1.350 118.201 119.600 -0.082 0.000 2.156 230 M HA -0.205 4.275 4.480 0.000 0.000 0.264 230 M C 2.184 178.468 176.300 -0.027 0.000 1.067 230 M CA 1.567 56.863 55.300 -0.007 0.000 1.131 230 M CB -0.276 32.391 32.600 0.112 0.000 1.368 230 M HN 0.329 nan 8.290 nan 0.000 0.416 231 Q N 0.341 120.080 119.800 -0.101 0.000 2.204 231 Q HA -0.063 4.277 4.340 0.000 0.000 0.198 231 Q C 1.604 177.471 176.000 -0.221 0.000 0.946 231 Q CA 0.864 56.600 55.803 -0.110 0.000 0.859 231 Q CB 0.482 29.188 28.738 -0.054 0.000 0.946 231 Q HN 0.166 nan 8.270 nan 0.000 0.474 232 K N -1.185 118.996 120.400 -0.365 0.000 2.348 232 K HA 0.241 4.561 4.320 0.000 0.000 0.194 232 K C 0.814 177.304 176.600 -0.184 0.000 1.052 232 K CA 0.839 56.944 56.287 -0.303 0.000 1.004 232 K CB 0.974 33.217 32.500 -0.428 0.000 0.873 232 K HN 0.305 nan 8.250 nan 0.000 0.523 233 G N 2.803 111.504 108.800 -0.165 0.000 2.142 233 G HA2 -0.216 3.744 3.960 0.000 0.000 0.225 233 G HA3 -0.216 3.744 3.960 0.000 0.000 0.225 233 G C -0.668 174.168 174.900 -0.106 0.000 1.015 233 G CA 0.131 45.165 45.100 -0.111 0.000 0.716 233 G HN 0.284 nan 8.290 nan 0.000 0.508 234 D N 0.643 120.967 120.400 -0.127 0.000 2.468 234 D HA 0.382 5.022 4.640 0.000 0.000 0.218 234 D C 1.771 178.013 176.300 -0.098 0.000 1.155 234 D CA -0.626 53.309 54.000 -0.108 0.000 0.924 234 D CB -0.136 40.593 40.800 -0.118 0.000 1.029 234 D HN 0.244 nan 8.370 nan 0.000 0.515 235 L N 2.422 123.592 121.223 -0.089 0.000 2.675 235 L HA -0.015 4.325 4.340 0.000 0.000 0.238 235 L C 1.947 178.745 176.870 -0.121 0.000 1.155 235 L CA 0.225 55.008 54.840 -0.095 0.000 0.881 235 L CB -0.346 41.664 42.059 -0.082 0.000 1.008 235 L HN 0.317 nan 8.230 nan 0.000 0.443 236 T N -0.627 113.862 114.554 -0.109 0.000 2.915 236 T HA -0.128 4.222 4.350 0.000 0.000 0.269 236 T C 1.837 176.441 174.700 -0.160 0.000 1.071 236 T CA 1.079 63.106 62.100 -0.121 0.000 1.132 236 T CB -0.027 68.798 68.868 -0.072 0.000 0.878 236 T HN 0.331 nan 8.240 nan 0.000 0.479 237 Q N 0.889 120.624 119.800 -0.109 0.000 2.451 237 Q HA 0.171 4.511 4.340 0.000 0.000 0.206 237 Q C 0.610 176.580 176.000 -0.050 0.000 0.947 237 Q CA 0.174 55.960 55.803 -0.028 0.000 0.937 237 Q CB -0.217 28.509 28.738 -0.019 0.000 1.025 237 Q HN 0.341 nan 8.270 nan 0.000 0.511 238 N N 0.728 119.306 118.700 -0.204 0.000 2.498 238 N HA 0.152 4.892 4.740 0.000 0.000 0.287 238 N C -1.413 173.867 175.510 -0.384 0.000 1.097 238 N CA -0.054 52.900 53.050 -0.160 0.000 0.973 238 N CB 0.556 38.977 38.487 -0.110 0.000 1.153 238 N HN -0.025 nan 8.380 nan 0.000 0.472 239 H N 0.587 119.642 119.070 -0.025 0.000 2.865 239 H HA 0.367 4.923 4.556 0.000 0.000 0.362 239 H C -0.891 174.408 175.328 -0.048 0.000 1.114 239 H CA -0.798 55.240 56.048 -0.017 0.000 1.208 239 H CB 1.396 31.158 29.762 0.000 0.000 1.727 239 H HN 0.369 nan 8.280 nan 0.000 0.534 240 L N 3.167 124.423 121.223 0.054 0.000 2.416 240 L HA 0.243 4.584 4.340 0.000 0.000 0.272 240 L C -1.023 175.768 176.870 -0.132 0.000 1.161 240 L CA 0.125 54.910 54.840 -0.091 0.000 0.845 240 L CB 0.102 42.075 42.059 -0.143 0.000 1.119 240 L HN 0.513 nan 8.230 nan 0.000 0.464 241 L N 6.042 127.138 121.223 -0.212 0.000 2.307 241 L HA 0.382 4.722 4.340 0.000 0.000 0.282 241 L C -0.781 175.918 176.870 -0.284 0.000 1.051 241 L CA -0.523 54.232 54.840 -0.142 0.000 0.804 241 L CB 0.823 42.838 42.059 -0.073 0.000 1.197 241 L HN 0.578 nan 8.230 nan 0.000 0.431 242 Y N 0.082 120.374 120.300 -0.014 0.000 2.602 242 Y HA 0.291 4.841 4.550 0.000 0.000 0.330 242 Y C 0.586 176.558 175.900 0.121 0.000 1.114 242 Y CA -0.750 57.400 58.100 0.084 0.000 1.182 242 Y CB 0.910 39.439 38.460 0.115 0.000 1.305 242 Y HN 0.455 nan 8.280 nan 0.000 0.502 243 H N 0.456 119.665 119.070 0.232 0.000 3.034 243 H HA 0.167 4.723 4.556 0.000 0.000 0.324 243 H C 0.925 176.341 175.328 0.148 0.000 1.015 243 H CA 1.655 57.783 56.048 0.134 0.000 1.429 243 H CB 0.301 30.134 29.762 0.118 0.000 1.429 243 H HN 0.939 nan 8.280 nan 0.000 0.585 244 G N 4.504 112.988 108.800 -0.526 0.000 2.254 244 G HA2 -0.257 3.703 3.960 0.000 0.000 0.225 244 G HA3 -0.257 3.703 3.960 0.000 0.000 0.225 244 G C 0.035 174.942 174.900 0.011 0.000 1.003 244 G CA 0.157 45.064 45.100 -0.320 0.000 0.622 244 G HN 0.674 nan 8.290 nan 0.000 0.507 245 D N 0.758 121.193 120.400 0.058 0.000 2.443 245 D HA 0.400 5.040 4.640 0.000 0.000 0.234 245 D C 0.889 177.285 176.300 0.160 0.000 1.172 245 D CA 0.655 54.737 54.000 0.137 0.000 0.878 245 D CB 0.570 41.455 40.800 0.141 0.000 1.204 245 D HN 0.464 nan 8.370 nan 0.000 0.453 246 I N 1.522 122.194 120.570 0.170 0.000 2.436 246 I HA 0.230 4.400 4.170 0.000 0.000 0.289 246 I C -0.713 175.500 176.117 0.161 0.000 1.010 246 I CA -1.002 60.417 61.300 0.199 0.000 1.098 246 I CB 1.699 39.798 38.000 0.164 0.000 1.266 246 I HN 0.013 nan 8.210 nan 0.000 0.434 247 L N 7.434 128.759 121.223 0.169 0.000 2.318 247 L HA 0.489 4.829 4.340 0.000 0.000 0.277 247 L C -1.327 175.663 176.870 0.200 0.000 1.008 247 L CA -0.220 54.707 54.840 0.144 0.000 0.846 247 L CB 0.927 43.039 42.059 0.089 0.000 1.220 247 L HN 0.390 nan 8.230 nan 0.000 0.423 248 F N 6.003 125.981 119.950 0.048 0.000 2.427 248 F HA 0.644 5.171 4.527 0.000 0.000 0.346 248 F C -0.632 175.196 175.800 0.047 0.000 1.120 248 F CA -0.807 57.221 58.000 0.046 0.000 1.033 248 F CB 0.995 40.018 39.000 0.038 0.000 1.126 248 F HN 0.298 nan 8.300 nan 0.000 0.462 249 I N 8.839 128.986 120.570 -0.706 0.000 2.330 249 I HA 0.358 4.528 4.170 0.000 0.000 0.286 249 I C -2.272 173.282 176.117 -0.938 0.000 1.025 249 I CA -2.359 58.594 61.300 -0.578 0.000 1.197 249 I CB 0.718 38.564 38.000 -0.256 0.000 1.358 249 I HN 0.423 nan 8.210 nan 0.000 0.467 250 P HA 0.189 nan 4.420 nan 0.000 0.272 250 P C -0.364 176.841 177.300 -0.159 0.000 1.230 250 P CA -0.357 62.536 63.100 -0.345 0.000 0.788 250 P CB 0.546 32.239 31.700 -0.011 0.000 0.949 251 S N 0.804 116.480 115.700 -0.041 0.000 2.681 251 S HA 0.169 4.639 4.470 0.000 0.000 0.270 251 S C 0.957 175.554 174.600 -0.004 0.000 1.209 251 S CA -0.539 57.649 58.200 -0.020 0.000 0.988 251 S CB 0.053 63.259 63.200 0.011 0.000 1.006 251 S HN 0.513 nan 8.310 nan 0.000 0.558 252 N N -0.132 118.557 118.700 -0.019 0.000 2.515 252 N HA -0.021 4.719 4.740 0.000 0.000 0.191 252 N C 0.090 175.576 175.510 -0.040 0.000 1.182 252 N CA 0.273 53.306 53.050 -0.029 0.000 0.879 252 N CB -0.565 37.895 38.487 -0.045 0.000 0.984 252 N HN 0.510 nan 8.380 nan 0.000 0.453 253 D N 1.077 121.471 120.400 -0.011 0.000 2.221 253 D HA -0.154 4.486 4.640 0.000 0.000 0.204 253 D C 0.256 176.549 176.300 -0.013 0.000 0.982 253 D CA 1.254 55.254 54.000 -0.001 0.000 0.857 253 D CB -0.160 40.663 40.800 0.040 0.000 0.934 253 D HN 0.631 nan 8.370 nan 0.000 0.475 254 D N -0.684 119.716 120.400 -0.000 0.000 2.427 254 D HA 0.021 4.661 4.640 0.000 0.000 0.224 254 D C 0.416 176.640 176.300 -0.126 0.000 1.157 254 D CA -0.121 53.878 54.000 -0.001 0.000 0.828 254 D CB -0.582 40.295 40.800 0.128 0.000 0.974 254 D HN 0.157 nan 8.370 nan 0.000 0.498 255 L N 0.594 121.717 121.223 -0.166 0.000 2.956 255 L HA 0.247 4.587 4.340 0.000 0.000 0.232 255 L C 0.174 176.847 176.870 -0.327 0.000 1.291 255 L CA -0.482 54.235 54.840 -0.205 0.000 1.122 255 L CB 0.101 42.092 42.059 -0.113 0.000 1.461 255 L HN -0.200 nan 8.230 nan 0.000 0.470 256 K N 1.180 121.231 120.400 -0.580 0.000 2.218 256 K HA 0.586 4.906 4.320 0.000 0.000 0.276 256 K C -0.487 175.647 176.600 -0.775 0.000 1.022 256 K CA -0.417 55.432 56.287 -0.730 0.000 0.946 256 K CB 2.808 34.726 32.500 -0.970 0.000 1.000 256 K HN -0.060 nan 8.250 nan 0.000 0.468 257 V N 3.968 123.419 119.914 -0.771 0.000 2.711 257 V HA 0.344 4.464 4.120 0.000 0.000 0.304 257 V C -1.296 174.453 176.094 -0.576 0.000 1.097 257 V CA -0.905 61.047 62.300 -0.580 0.000 0.906 257 V CB 1.292 32.962 31.823 -0.255 0.000 1.015 257 V HN 0.506 nan 8.190 nan 0.000 0.427 258 F N 3.720 123.697 119.950 0.046 0.000 2.427 258 F HA 0.674 5.201 4.527 0.000 0.000 0.346 258 F C 0.110 175.961 175.800 0.085 0.000 1.120 258 F CA -1.066 56.974 58.000 0.067 0.000 1.033 258 F CB 1.797 40.851 39.000 0.090 0.000 1.126 258 F HN 0.166 nan 8.300 nan 0.000 0.462 259 V N 5.228 125.278 119.914 0.228 0.000 2.313 259 V HA 0.488 4.608 4.120 0.000 0.000 0.278 259 V C -0.055 176.137 176.094 0.163 0.000 1.017 259 V CA -0.536 61.864 62.300 0.167 0.000 0.823 259 V CB 0.773 32.653 31.823 0.095 0.000 1.010 259 V HN 0.789 nan 8.190 nan 0.000 0.443 260 M N 2.869 122.586 119.600 0.195 0.000 2.690 260 M HA 0.886 5.367 4.480 0.000 0.000 0.302 260 M C 0.758 177.136 176.300 0.130 0.000 1.234 260 M CA 0.018 55.431 55.300 0.189 0.000 0.853 260 M CB 2.467 35.211 32.600 0.240 0.000 1.748 260 M HN 0.831 nan 8.290 nan 0.000 0.469 261 G N 1.073 109.921 108.800 0.079 0.000 2.594 261 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 261 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 261 G C -0.829 173.985 174.900 -0.143 0.000 1.163 261 G CA -0.537 44.469 45.100 -0.156 0.000 1.074 261 G HN 0.649 nan 8.290 nan 0.000 0.589 262 E N 1.075 121.129 120.200 -0.244 0.000 2.110 262 E HA 0.481 4.831 4.350 0.000 0.000 0.300 262 E C 0.322 176.871 176.600 -0.085 0.000 1.278 262 E CA 0.371 56.697 56.400 -0.122 0.000 1.365 262 E CB 0.076 29.706 29.700 -0.116 0.000 1.283 262 E HN 1.292 nan 8.360 nan 0.000 0.490 263 V N -1.043 118.840 119.914 -0.051 0.000 2.876 263 V HA 0.659 4.779 4.120 0.000 0.000 0.312 263 V C 1.493 177.582 176.094 -0.008 0.000 1.085 263 V CA -0.491 61.794 62.300 -0.026 0.000 0.945 263 V CB 1.459 33.273 31.823 -0.015 0.000 1.017 263 V HN 0.253 nan 8.190 nan 0.000 0.428 264 G N 1.194 109.991 108.800 -0.005 0.000 2.545 264 G HA2 -0.224 3.736 3.960 0.000 0.000 0.222 264 G HA3 -0.224 3.736 3.960 0.000 0.000 0.222 264 G C 0.608 175.512 174.900 0.007 0.000 1.126 264 G CA 1.609 46.709 45.100 0.001 0.000 0.754 264 G HN 0.882 nan 8.290 nan 0.000 0.583 265 K N -0.216 120.191 120.400 0.012 0.000 2.656 265 K HA 0.233 4.553 4.320 0.000 0.000 0.253 265 K C -0.831 175.788 176.600 0.032 0.000 1.002 265 K CA -0.385 55.915 56.287 0.021 0.000 0.880 265 K CB 1.118 33.629 32.500 0.019 0.000 1.232 265 K HN 0.124 nan 8.250 nan 0.000 0.456 266 Q N 1.900 121.724 119.800 0.041 0.000 2.262 266 Q HA 0.177 4.517 4.340 0.000 0.000 0.272 266 Q C -0.730 175.314 176.000 0.073 0.000 1.076 266 Q CA 0.399 56.239 55.803 0.063 0.000 0.905 266 Q CB 1.147 29.926 28.738 0.068 0.000 1.182 266 Q HN 0.418 nan 8.270 nan 0.000 0.390 267 S N 1.093 116.849 115.700 0.092 0.000 2.595 267 S HA 0.481 4.951 4.470 0.000 0.000 0.281 267 S C -0.727 173.962 174.600 0.149 0.000 1.117 267 S CA -0.761 57.495 58.200 0.093 0.000 0.873 267 S CB 2.138 65.372 63.200 0.057 0.000 1.108 267 S HN 0.449 nan 8.310 nan 0.000 0.477 268 T N 2.476 117.118 114.554 0.146 0.000 2.795 268 T HA 0.601 4.951 4.350 0.000 0.000 0.282 268 T C -0.480 174.228 174.700 0.013 0.000 0.980 268 T CA -0.360 61.840 62.100 0.167 0.000 1.012 268 T CB 0.210 69.226 68.868 0.246 0.000 0.936 268 T HN 0.303 nan 8.240 nan 0.000 0.457 269 L N 2.523 123.684 121.223 -0.103 0.000 2.303 269 L HA 0.658 4.998 4.340 0.000 0.000 0.266 269 L C 0.044 176.809 176.870 -0.176 0.000 1.011 269 L CA -1.152 53.619 54.840 -0.115 0.000 0.818 269 L CB 1.808 43.809 42.059 -0.097 0.000 1.326 269 L HN 0.366 nan 8.230 nan 0.000 0.435 270 K N 1.833 122.156 120.400 -0.128 0.000 2.443 270 K HA 0.515 4.835 4.320 0.000 0.000 0.252 270 K C -1.137 175.396 176.600 -0.110 0.000 0.933 270 K CA -0.634 55.572 56.287 -0.136 0.000 0.792 270 K CB 2.520 34.961 32.500 -0.098 0.000 1.185 270 K HN 0.511 nan 8.250 nan 0.000 0.425 271 M N 3.134 122.663 119.600 -0.118 0.000 2.238 271 M HA -0.023 4.457 4.480 0.000 0.000 0.350 271 M C 0.556 176.818 176.300 -0.063 0.000 1.321 271 M CA 0.066 55.313 55.300 -0.088 0.000 1.097 271 M CB 0.119 32.666 32.600 -0.088 0.000 1.713 271 M HN 0.652 nan 8.290 nan 0.000 0.455 272 D N 2.838 123.205 120.400 -0.056 0.000 2.425 272 D HA 0.113 4.753 4.640 0.000 0.000 0.274 272 D C 0.730 177.012 176.300 -0.030 0.000 1.242 272 D CA -0.171 53.794 54.000 -0.058 0.000 1.060 272 D CB 0.406 41.167 40.800 -0.065 0.000 1.112 272 D HN 0.462 nan 8.370 nan 0.000 0.561 273 R N -1.143 119.317 120.500 -0.067 0.000 2.189 273 R HA -0.034 4.306 4.340 0.000 0.000 0.223 273 R C 1.932 178.351 176.300 0.198 0.000 1.092 273 R CA 1.343 57.443 56.100 0.000 0.000 0.989 273 R CB -0.171 29.884 30.300 -0.407 0.000 0.876 273 R HN 0.581 nan 8.270 nan 0.000 0.457 274 S N -1.039 114.693 115.700 0.053 0.000 2.593 274 S HA 0.237 4.707 4.470 0.000 0.000 0.217 274 S C 1.035 175.602 174.600 -0.055 0.000 0.966 274 S CA 0.021 58.226 58.200 0.009 0.000 0.914 274 S CB 0.405 63.601 63.200 -0.005 0.000 0.776 274 S HN 0.510 nan 8.310 nan 0.000 0.523 275 G N 0.966 109.742 108.800 -0.039 0.000 2.527 275 G HA2 -0.154 3.806 3.960 0.000 0.000 0.227 275 G HA3 -0.154 3.806 3.960 0.000 0.000 0.227 275 G C -0.670 174.189 174.900 -0.068 0.000 1.291 275 G CA -0.134 44.923 45.100 -0.072 0.000 0.904 275 G HN 0.782 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 0.571 5.051 4.480 0.000 0.000 0.285 276 M C 0.164 176.427 176.300 -0.062 0.000 1.119 276 M CA 0.015 55.277 55.300 -0.064 0.000 0.953 276 M CB 2.122 34.683 32.600 -0.065 0.000 1.701 276 M HN 1.402 nan 8.290 nan 0.000 0.479 277 T N 0.925 115.459 114.554 -0.033 0.000 2.943 277 T HA 0.355 4.705 4.350 0.000 0.000 0.284 277 T C 0.768 175.494 174.700 0.043 0.000 1.015 277 T CA -0.966 61.132 62.100 -0.004 0.000 1.042 277 T CB 1.413 70.284 68.868 0.005 0.000 1.055 277 T HN 0.717 nan 8.240 nan 0.000 0.500 278 L N 1.946 123.242 121.223 0.123 0.000 2.051 278 L HA -0.055 4.285 4.340 0.000 0.000 0.214 278 L C 2.712 179.618 176.870 0.060 0.000 1.076 278 L CA 2.639 57.558 54.840 0.132 0.000 0.758 278 L CB -1.483 40.680 42.059 0.173 0.000 0.890 278 L HN 0.951 nan 8.230 nan 0.000 0.433 279 A N -0.951 121.895 122.820 0.044 0.000 1.908 279 A HA -0.298 4.022 4.320 0.000 0.000 0.218 279 A C 2.342 179.933 177.584 0.012 0.000 1.181 279 A CA 1.900 53.948 52.037 0.020 0.000 0.627 279 A CB -0.764 18.245 19.000 0.014 0.000 0.818 279 A HN 0.665 nan 8.150 nan 0.000 0.445 280 E N -0.237 119.969 120.200 0.009 0.000 2.106 280 E HA -0.076 4.274 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 0.940 57.339 56.400 -0.001 0.000 0.806 280 E CB -0.270 29.424 29.700 -0.011 0.000 0.750 280 E HN 0.536 nan 8.360 nan 0.000 0.458 281 A N 0.935 123.761 122.820 0.010 0.000 1.908 281 A HA -0.173 4.147 4.320 0.000 0.000 0.218 281 A C 2.151 179.746 177.584 0.018 0.000 1.181 281 A CA 1.325 53.372 52.037 0.015 0.000 0.627 281 A CB -0.624 18.398 19.000 0.037 0.000 0.818 281 A HN 0.305 nan 8.150 nan 0.000 0.445 282 L N -0.936 120.298 121.223 0.017 0.000 2.023 282 L HA -0.048 4.292 4.340 0.000 0.000 0.205 282 L C 2.880 179.752 176.870 0.004 0.000 1.073 282 L CA 1.117 55.963 54.840 0.010 0.000 0.745 282 L CB -0.921 41.140 42.059 0.003 0.000 0.900 282 L HN 0.452 nan 8.230 nan 0.000 0.435 283 G N -0.209 108.592 108.800 0.001 0.000 2.450 283 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 283 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 283 G C 1.379 176.277 174.900 -0.002 0.000 1.130 283 G CA 0.740 45.839 45.100 -0.002 0.000 0.760 283 G HN 0.303 nan 8.290 nan 0.000 0.557 284 N N 1.039 119.738 118.700 -0.002 0.000 2.331 284 N HA 0.006 4.747 4.740 0.000 0.000 0.180 284 N C 2.029 177.542 175.510 0.004 0.000 1.019 284 N CA 0.939 53.987 53.050 -0.003 0.000 0.881 284 N CB -0.256 38.226 38.487 -0.008 0.000 0.972 284 N HN 0.294 nan 8.380 nan 0.000 0.435 285 A N 0.452 123.278 122.820 0.009 0.000 2.291 285 A HA 0.105 4.425 4.320 0.000 0.000 0.220 285 A C 0.243 177.832 177.584 0.008 0.000 1.262 285 A CA -0.021 52.025 52.037 0.014 0.000 0.867 285 A CB -0.485 18.527 19.000 0.021 0.000 0.888 285 A HN 0.303 nan 8.150 nan 0.000 0.487 286 E N -2.222 117.980 120.200 0.004 0.000 2.868 286 E HA -0.171 4.179 4.350 0.000 0.000 0.278 286 E C 0.627 177.226 176.600 -0.002 0.000 1.009 286 E CA 0.501 56.901 56.400 0.001 0.000 0.856 286 E CB -2.050 27.652 29.700 0.002 0.000 1.428 286 E HN 1.879 nan 8.360 nan 0.000 0.423 287 G N -0.317 108.481 108.800 -0.003 0.000 2.781 287 G HA2 -0.263 3.697 3.960 0.000 0.000 0.683 287 G HA3 -0.263 3.697 3.960 0.000 0.000 0.683 287 G C -0.092 174.801 174.900 -0.011 0.000 1.390 287 G CA -0.425 44.671 45.100 -0.007 0.000 0.850 287 G HN 0.251 nan 8.290 nan 0.000 0.557 288 I N 0.877 121.437 120.570 -0.017 0.000 2.587 288 I HA 0.173 4.343 4.170 0.000 0.000 0.284 288 I C 1.525 177.629 176.117 -0.022 0.000 1.134 288 I CA 0.291 61.575 61.300 -0.026 0.000 1.410 288 I CB 1.067 39.049 38.000 -0.030 0.000 1.392 288 I HN 0.580 nan 8.210 nan 0.000 0.545 289 S N 6.053 121.738 115.700 -0.025 0.000 2.973 289 S HA -0.083 4.387 4.470 0.000 0.000 0.357 289 S C 1.281 175.872 174.600 -0.016 0.000 1.159 289 S CA -0.256 57.933 58.200 -0.018 0.000 1.423 289 S CB -0.054 63.134 63.200 -0.019 0.000 1.115 289 S HN 0.493 nan 8.310 nan 0.000 0.563 290 Q N 2.912 122.705 119.800 -0.012 0.000 2.541 290 Q HA -0.053 4.287 4.340 0.000 0.000 0.215 290 Q C 0.615 176.611 176.000 -0.008 0.000 0.977 290 Q CA 0.924 56.720 55.803 -0.010 0.000 0.934 290 Q CB 0.134 28.867 28.738 -0.008 0.000 0.988 290 Q HN 0.747 nan 8.270 nan 0.000 0.521 291 E N -1.527 118.669 120.200 -0.006 0.000 2.562 291 E HA 0.178 4.529 4.350 0.000 0.000 0.214 291 E C 0.758 177.357 176.600 -0.002 0.000 0.979 291 E CA 0.176 56.574 56.400 -0.003 0.000 1.002 291 E CB 0.657 30.356 29.700 -0.002 0.000 1.048 291 E HN 0.186 nan 8.360 nan 0.000 0.488 292 M N -0.713 118.884 119.600 -0.005 0.000 2.204 292 M HA 0.135 4.615 4.480 0.000 0.000 0.407 292 M C -0.058 176.239 176.300 -0.004 0.000 0.920 292 M CA -0.142 55.157 55.300 -0.002 0.000 1.037 292 M CB 1.186 33.785 32.600 -0.001 0.000 2.010 292 M HN -0.040 nan 8.290 nan 0.000 0.674 293 S N 0.493 116.186 115.700 -0.010 0.000 2.523 293 S HA 0.281 4.751 4.470 0.000 0.000 0.275 293 S C -0.278 174.319 174.600 -0.005 0.000 1.281 293 S CA -0.489 57.702 58.200 -0.016 0.000 1.050 293 S CB 1.057 64.241 63.200 -0.026 0.000 0.937 293 S HN 0.187 nan 8.310 nan 0.000 0.492 294 D N 2.687 123.090 120.400 0.005 0.000 2.470 294 D HA 0.409 5.049 4.640 0.000 0.000 0.226 294 D C 1.212 177.518 176.300 0.010 0.000 1.196 294 D CA -0.174 53.839 54.000 0.021 0.000 0.979 294 D CB 0.340 41.173 40.800 0.055 0.000 1.059 294 D HN 0.666 nan 8.370 nan 0.000 0.515 295 A N 2.627 125.443 122.820 -0.007 0.000 2.076 295 A HA -0.166 4.154 4.320 0.000 0.000 0.220 295 A C 1.905 179.465 177.584 -0.040 0.000 1.160 295 A CA 1.773 53.795 52.037 -0.025 0.000 0.653 295 A CB -0.664 18.322 19.000 -0.024 0.000 0.801 295 A HN 0.570 nan 8.150 nan 0.000 0.455 296 T N -3.215 111.326 114.554 -0.021 0.000 3.361 296 T HA 0.356 4.706 4.350 0.000 0.000 0.251 296 T C 0.689 175.359 174.700 -0.049 0.000 1.131 296 T CA 0.534 62.613 62.100 -0.035 0.000 1.001 296 T CB -0.210 68.657 68.868 -0.002 0.000 1.003 296 T HN 0.586 nan 8.240 nan 0.000 0.558 297 G N 1.229 110.006 108.800 -0.039 0.000 4.566 297 G HA2 0.556 4.516 3.960 0.000 0.000 0.307 297 G HA3 0.556 4.516 3.960 0.000 0.000 0.307 297 G C -0.488 174.382 174.900 -0.050 0.000 1.383 297 G CA -0.661 44.464 45.100 0.042 0.000 0.910 297 G HN 0.560 nan 8.290 nan 0.000 0.538 298 I N 1.181 121.544 120.570 -0.345 0.000 2.355 298 I HA 0.503 4.673 4.170 0.000 0.000 0.288 298 I C -0.848 175.031 176.117 -0.396 0.000 0.999 298 I CA -0.706 60.466 61.300 -0.214 0.000 1.163 298 I CB 1.360 39.263 38.000 -0.162 0.000 1.316 298 I HN 0.087 nan 8.210 nan 0.000 0.454 299 F N 5.181 125.195 119.950 0.106 0.000 2.546 299 F HA 0.585 5.112 4.527 0.000 0.000 0.320 299 F C -0.136 175.764 175.800 0.166 0.000 1.076 299 F CA -0.950 57.136 58.000 0.143 0.000 0.928 299 F CB 2.102 41.222 39.000 0.200 0.000 1.189 299 F HN -0.059 nan 8.300 nan 0.000 0.465 300 V N 3.475 123.618 119.914 0.382 0.000 2.357 300 V HA 0.292 4.412 4.120 0.000 0.000 0.281 300 V C -0.780 175.586 176.094 0.454 0.000 1.015 300 V CA -0.779 61.750 62.300 0.382 0.000 0.827 300 V CB 1.412 33.447 31.823 0.353 0.000 1.018 300 V HN 0.512 nan 8.190 nan 0.000 0.432 301 V N 5.647 125.771 119.914 0.350 0.000 2.353 301 V HA 0.415 4.535 4.120 0.000 0.000 0.264 301 V C 0.410 176.671 176.094 0.279 0.000 1.049 301 V CA -0.390 62.077 62.300 0.278 0.000 0.896 301 V CB 0.718 32.654 31.823 0.188 0.000 1.025 301 V HN 0.816 nan 8.190 nan 0.000 0.475 302 R N 4.443 125.124 120.500 0.302 0.000 2.275 302 R HA 0.331 4.671 4.340 0.000 0.000 0.326 302 R C 0.142 176.558 176.300 0.194 0.000 0.973 302 R CA -0.467 55.795 56.100 0.270 0.000 0.854 302 R CB 0.906 31.419 30.300 0.354 0.000 1.156 302 R HN 0.831 nan 8.270 nan 0.000 0.487 303 Q N 3.582 123.475 119.800 0.156 0.000 2.386 303 Q HA -0.001 4.339 4.340 0.000 0.000 0.282 303 Q C -1.167 174.888 176.000 0.093 0.000 1.050 303 Q CA 0.232 56.097 55.803 0.105 0.000 0.918 303 Q CB 0.732 29.518 28.738 0.080 0.000 1.266 303 Q HN 0.530 nan 8.270 nan 0.000 0.423 304 L N 2.992 124.256 121.223 0.069 0.000 2.279 304 L HA 0.628 4.968 4.340 0.000 0.000 0.262 304 L C -1.397 175.495 176.870 0.037 0.000 1.019 304 L CA -0.362 54.514 54.840 0.060 0.000 0.823 304 L CB 2.162 44.260 42.059 0.065 0.000 1.358 304 L HN 0.708 nan 8.230 nan 0.000 0.432 305 K N 0.854 121.274 120.400 0.032 0.000 2.542 305 K HA 0.574 4.894 4.320 0.000 0.000 0.259 305 K C -0.312 176.299 176.600 0.019 0.000 0.932 305 K CA -0.260 56.038 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 0.834 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 3.731 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 -0.205 174.705 174.900 0.017 0.000 1.002 306 G CA 0.445 45.553 45.100 0.013 0.000 0.702 306 G HN 0.648 nan 8.290 nan 0.000 0.515 307 D N -0.937 119.474 120.400 0.019 0.000 2.357 307 D HA 0.516 5.156 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 -0.562 53.452 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 0.040 nan 8.370 nan 0.000 0.435 308 R N 0.316 120.828 120.500 0.020 0.000 2.123 308 R HA 0.024 4.364 4.340 0.000 0.000 0.209 308 R C 1.930 178.239 176.300 0.015 0.000 1.078 308 R CA 1.087 57.196 56.100 0.016 0.000 1.028 308 R CB -1.375 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 -1.579 112.986 114.554 0.018 0.000 3.163 309 T HA 0.099 4.449 4.350 0.000 0.000 0.260 309 T C 1.303 176.012 174.700 0.014 0.000 1.156 309 T CA 0.884 62.993 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 1.139 109.948 108.800 0.015 0.000 2.141 310 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 310 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 310 G C -0.001 174.907 174.900 0.014 0.000 0.982 310 G CA -0.196 44.911 45.100 0.012 0.000 0.662 310 G HN 0.561 nan 8.290 nan 0.000 0.527 311 K N 0.393 120.804 120.400 0.019 0.000 2.237 311 K HA 0.565 4.885 4.320 0.000 0.000 0.270 311 K C 1.622 178.235 176.600 0.022 0.000 1.015 311 K CA -0.094 56.206 56.287 0.023 0.000 0.949 311 K CB 1.014 33.533 32.500 0.032 0.000 0.976 311 K HN 0.648 nan 8.250 nan 0.000 0.472 312 I N -2.424 118.158 120.570 0.020 0.000 4.227 312 I HA 0.406 4.577 4.170 0.000 0.000 0.334 312 I C 0.136 176.272 176.117 0.031 0.000 1.341 312 I CA -0.394 60.914 61.300 0.015 0.000 1.123 312 I CB 0.872 38.866 38.000 -0.009 0.000 1.097 312 I HN 0.312 nan 8.210 nan 0.000 0.399 313 A N 0.805 123.652 122.820 0.045 0.000 2.582 313 A HA 0.570 4.890 4.320 0.000 0.000 0.297 313 A C -1.956 175.671 177.584 0.072 0.000 1.059 313 A CA -0.597 51.480 52.037 0.066 0.000 0.705 313 A CB 0.992 20.028 19.000 0.060 0.000 1.279 313 A HN 0.105 nan 8.150 nan 0.000 0.404 314 D N 1.233 121.687 120.400 0.090 0.000 2.210 314 D HA 0.624 5.264 4.640 0.000 0.000 0.249 314 D C -0.244 176.034 176.300 -0.037 0.000 1.062 314 D CA 0.306 54.318 54.000 0.020 0.000 0.891 314 D CB 1.311 42.080 40.800 -0.052 0.000 1.186 314 D HN 0.453 nan 8.370 nan 0.000 0.432 315 I N 1.920 122.425 120.570 -0.109 0.000 2.433 315 I HA 0.284 4.454 4.170 0.000 0.000 0.292 315 I C -0.921 175.126 176.117 -0.118 0.000 1.001 315 I CA -0.949 60.356 61.300 0.009 0.000 1.119 315 I CB 1.182 39.248 38.000 0.110 0.000 1.289 315 I HN 0.179 nan 8.210 nan 0.000 0.438 316 Y N 4.256 124.698 120.300 0.238 0.000 2.328 316 Y HA 0.401 4.951 4.550 0.000 0.000 0.336 316 Y C 0.070 175.953 175.900 -0.028 0.000 0.960 316 Y CA -0.605 57.550 58.100 0.090 0.000 1.134 316 Y CB 1.516 39.920 38.460 -0.094 0.000 1.166 316 Y HN 0.479 nan 8.280 nan 0.000 0.464 317 Q N 3.511 123.311 119.800 0.001 0.000 2.282 317 Q HA 0.594 4.934 4.340 0.000 0.000 0.260 317 Q C -1.995 173.830 176.000 -0.291 0.000 0.964 317 Q CA -1.089 54.491 55.803 -0.371 0.000 0.880 317 Q CB 1.669 30.213 28.738 -0.324 0.000 1.286 317 Q HN 0.756 nan 8.270 nan 0.000 0.445 318 L N 4.147 125.143 121.223 -0.377 0.000 2.333 318 L HA 0.417 4.757 4.340 0.000 0.000 0.280 318 L C -1.058 175.685 176.870 -0.212 0.000 1.004 318 L CA -0.339 54.357 54.840 -0.241 0.000 0.820 318 L CB 1.624 43.552 42.059 -0.219 0.000 1.247 318 L HN 0.660 nan 8.230 nan 0.000 0.416 319 N N 4.155 122.773 118.700 -0.136 0.000 2.868 319 N HA 0.317 5.057 4.740 0.000 0.000 0.252 319 N C -0.230 175.237 175.510 -0.072 0.000 1.130 319 N CA 0.185 53.177 53.050 -0.096 0.000 1.026 319 N CB 0.801 39.251 38.487 -0.062 0.000 1.335 319 N HN 0.664 nan 8.380 nan 0.000 0.516 320 A N 2.754 125.528 122.820 -0.077 0.000 2.797 320 A HA 0.140 4.460 4.320 0.000 0.000 0.287 320 A C 1.337 178.898 177.584 -0.040 0.000 1.369 320 A CA -0.316 51.687 52.037 -0.057 0.000 0.968 320 A CB -0.165 18.798 19.000 -0.062 0.000 1.069 320 A HN 0.665 nan 8.150 nan 0.000 0.571 321 Q N -0.044 119.736 119.800 -0.033 0.000 2.291 321 Q HA -0.105 4.235 4.340 0.000 0.000 0.205 321 Q C -0.237 175.752 176.000 -0.018 0.000 0.970 321 Q CA 0.676 56.466 55.803 -0.022 0.000 0.876 321 Q CB 0.159 28.887 28.738 -0.016 0.000 0.935 321 Q HN 0.640 nan 8.270 nan 0.000 0.455 322 D N -0.864 119.523 120.400 -0.021 0.000 2.329 322 D HA 0.244 4.884 4.640 0.000 0.000 0.232 322 D C 0.111 176.400 176.300 -0.019 0.000 1.088 322 D CA -0.210 53.779 54.000 -0.017 0.000 0.835 322 D CB 1.403 42.194 40.800 -0.015 0.000 1.078 322 D HN 0.063 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 4.187 4.320 0.000 0.000 0.216 323 A C 1.945 179.521 177.584 -0.014 0.000 1.167 323 A CA 1.652 53.680 52.037 -0.015 0.000 0.698 323 A CB -0.379 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 -0.303 115.389 115.700 -0.013 0.000 2.395 324 S HA 0.168 4.638 4.470 0.000 0.000 0.225 324 S C 1.988 176.580 174.600 -0.013 0.000 1.027 324 S CA 0.793 58.987 58.200 -0.011 0.000 0.965 324 S CB -0.595 62.601 63.200 -0.008 0.000 0.812 324 S HN 0.857 nan 8.310 nan 0.000 0.482 325 A N 1.180 123.988 122.820 -0.019 0.000 2.186 325 A HA 0.124 4.444 4.320 0.000 0.000 0.219 325 A C 2.012 179.577 177.584 -0.031 0.000 1.159 325 A CA 1.383 53.404 52.037 -0.027 0.000 0.680 325 A CB -0.797 18.181 19.000 -0.036 0.000 0.787 325 A HN 0.515 nan 8.150 nan 0.000 0.467 326 M N -0.884 118.702 119.600 -0.025 0.000 2.557 326 M HA 0.025 4.505 4.480 0.000 0.000 0.259 326 M C 1.719 178.012 176.300 -0.011 0.000 1.086 326 M CA 0.767 56.053 55.300 -0.022 0.000 1.096 326 M CB -0.380 32.210 32.600 -0.018 0.000 1.424 326 M HN 0.194 nan 8.290 nan 0.000 0.488 327 V N -0.239 119.670 119.914 -0.008 0.000 2.515 327 V HA -0.220 3.900 4.120 0.000 0.000 0.250 327 V C 1.910 178.008 176.094 0.007 0.000 1.058 327 V CA 1.757 64.057 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 0.147 121.371 121.223 0.002 0.000 2.217 328 L HA 0.046 4.386 4.340 0.000 0.000 0.211 328 L C 2.617 179.510 176.870 0.038 0.000 1.107 328 L CA 1.220 56.069 54.840 0.016 0.000 0.783 328 L CB -1.151 40.903 42.059 -0.008 0.000 0.919 328 L HN 0.470 nan 8.230 nan 0.000 0.442 329 G N 0.111 108.920 108.800 0.014 0.000 2.448 329 G HA2 -0.268 3.693 3.960 0.000 0.000 0.219 329 G HA3 -0.268 3.693 3.960 0.000 0.000 0.219 329 G C 1.630 176.568 174.900 0.065 0.000 1.127 329 G CA 1.323 46.443 45.100 0.034 0.000 0.766 329 G HN 0.463 nan 8.290 nan 0.000 0.552 330 T N -2.099 112.479 114.554 0.040 0.000 3.113 330 T HA 0.193 4.543 4.350 0.000 0.000 0.256 330 T C 1.406 176.124 174.700 0.031 0.000 1.131 330 T CA 0.959 63.077 62.100 0.029 0.000 1.074 330 T CB 0.157 69.034 68.868 0.014 0.000 0.944 330 T HN 0.406 nan 8.240 nan 0.000 0.516 331 E N -0.217 120.016 120.200 0.054 0.000 2.660 331 E HA 0.317 4.667 4.350 0.000 0.000 0.216 331 E C -0.911 175.734 176.600 0.075 0.000 0.986 331 E CA -0.510 55.915 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 0.481 nan 8.360 nan 0.000 0.480 332 F N 2.248 122.157 119.950 -0.068 0.000 2.332 332 F HA 0.340 4.867 4.527 -0.000 0.000 0.368 332 F C -0.156 175.583 175.800 -0.101 0.000 1.110 332 F CA -1.040 56.900 58.000 -0.101 0.000 1.087 332 F CB 0.930 39.864 39.000 -0.110 0.000 1.235 332 F HN -0.219 nan 8.300 nan 0.000 0.470 333 Q N 5.600 125.060 119.800 -0.567 0.000 2.296 333 Q HA 0.358 4.698 4.340 0.000 0.000 0.263 333 Q C -0.626 175.031 176.000 -0.571 0.000 1.026 333 Q CA 0.083 55.626 55.803 -0.434 0.000 0.912 333 Q CB 0.664 29.203 28.738 -0.332 0.000 1.198 333 Q HN 0.734 nan 8.270 nan 0.000 0.407 337 Y N -1.334 118.931 120.300 -0.057 0.000 4.928 337 Y HA -0.218 4.332 4.550 -0.000 0.000 0.272 337 Y C 0.543 176.552 175.900 0.183 0.000 0.889 337 Y CA 0.544 58.697 58.100 0.088 0.000 1.783 337 Y CB -2.079 36.483 38.460 0.169 0.000 1.218 337 Y HN 0.403 nan 8.280 nan 0.000 0.500 338 D N 1.487 121.999 120.400 0.187 0.000 2.506 338 D HA 0.283 4.923 4.640 0.000 0.000 0.234 338 D C 0.474 176.944 176.300 0.284 0.000 1.143 338 D CA 0.738 54.867 54.000 0.216 0.000 0.871 338 D CB 0.442 41.329 40.800 0.145 0.000 1.190 338 D HN 0.245 nan 8.370 nan 0.000 0.459 339 I N 1.746 122.512 120.570 0.327 0.000 2.354 339 I HA 0.196 4.366 4.170 0.000 0.000 0.292 339 I C -0.291 176.006 176.117 0.300 0.000 0.989 339 I CA -0.969 60.539 61.300 0.347 0.000 1.188 339 I CB 1.640 39.825 38.000 0.308 0.000 1.342 339 I HN -0.088 nan 8.210 nan 0.000 0.457 340 V N 7.089 127.168 119.914 0.273 0.000 2.350 340 V HA 0.258 4.378 4.120 0.000 0.000 0.276 340 V C -0.790 175.477 176.094 0.288 0.000 1.028 340 V CA -0.532 61.918 62.300 0.250 0.000 0.860 340 V CB 1.079 33.002 31.823 0.167 0.000 0.990 340 V HN 0.498 nan 8.190 nan 0.000 0.453 341 Y N 4.895 125.313 120.300 0.197 0.000 2.446 341 Y HA 0.731 5.281 4.550 0.000 0.000 0.345 341 Y C -0.607 175.423 175.900 0.216 0.000 0.984 341 Y CA -0.808 57.402 58.100 0.182 0.000 1.058 341 Y CB 2.068 40.622 38.460 0.157 0.000 1.220 341 Y HN 0.366 nan 8.280 nan 0.000 0.455 342 V N 5.131 124.652 119.914 -0.656 0.000 2.448 342 V HA 0.355 4.475 4.120 0.000 0.000 0.295 342 V C -0.161 175.520 176.094 -0.688 0.000 1.025 342 V CA -0.729 61.315 62.300 -0.427 0.000 0.859 342 V CB 1.549 33.237 31.823 -0.225 0.000 0.988 342 V HN 0.899 nan 8.190 nan 0.000 0.431 343 T N 1.101 115.557 114.554 -0.163 0.000 2.904 343 T HA 0.355 4.705 4.350 0.000 0.000 0.290 343 T C 0.238 174.955 174.700 0.029 0.000 1.018 343 T CA -0.423 61.718 62.100 0.069 0.000 1.075 343 T CB 0.970 70.037 68.868 0.330 0.000 0.986 343 T HN 0.581 nan 8.240 nan 0.000 0.523 344 T N 2.626 117.225 114.554 0.075 0.000 2.884 344 T HA 0.535 4.885 4.350 0.000 0.000 0.298 344 T C 0.825 175.555 174.700 0.051 0.000 0.998 344 T CA -0.359 61.770 62.100 0.048 0.000 1.124 344 T CB 0.610 69.514 68.868 0.060 0.000 0.931 344 T HN 0.984 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 4.320 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