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 2fix_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.299 176.300 -0.002 0.000 2.045 9 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 9 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 10 V N 3.043 122.960 119.914 0.005 0.000 3.014 10 V HA 0.008 4.787 4.120 1.098 0.000 0.277 10 V C -0.098 176.011 176.094 0.025 0.000 1.455 10 V CA 1.001 63.309 62.300 0.014 0.000 1.467 10 V CB 0.564 32.398 31.823 0.019 0.000 0.913 10 V HN 0.749 nan 8.190 nan 0.000 0.529 11 N N 2.383 121.110 118.700 0.045 0.000 2.504 11 N HA 0.393 5.791 4.740 1.098 0.000 0.268 11 N C -1.001 174.607 175.510 0.164 0.000 1.184 11 N CA 0.139 53.242 53.050 0.088 0.000 0.875 11 N CB 2.530 41.065 38.487 0.081 0.000 1.630 11 N HN 0.889 nan 8.380 nan 0.000 0.486 12 T N 0.057 114.745 114.554 0.223 0.000 2.940 12 T HA 0.357 5.365 4.350 1.098 0.000 0.288 12 T C 1.565 176.545 174.700 0.466 0.000 1.033 12 T CA -0.691 61.599 62.100 0.316 0.000 1.033 12 T CB 1.727 70.711 68.868 0.193 0.000 1.079 12 T HN 0.375 nan 8.240 nan 0.000 0.496 13 L N 2.339 123.886 121.223 0.540 0.000 1.965 13 L HA -0.162 4.836 4.340 1.098 0.000 0.226 13 L C 2.640 179.598 176.870 0.147 0.000 1.083 13 L CA 3.062 57.962 54.840 0.100 0.000 0.790 13 L CB -1.540 40.318 42.059 -0.336 0.000 0.898 13 L HN 1.046 nan 8.230 nan 0.000 0.439 14 T N -0.763 113.855 114.554 0.106 0.000 2.572 14 T HA -0.445 4.564 4.350 1.098 0.000 0.258 14 T C 1.866 176.639 174.700 0.122 0.000 1.154 14 T CA 2.364 64.515 62.100 0.085 0.000 1.157 14 T CB -0.733 68.177 68.868 0.070 0.000 0.856 14 T HN 0.425 nan 8.240 nan 0.000 0.443 15 R N 0.067 120.655 120.500 0.146 0.000 2.103 15 R HA -0.109 4.889 4.340 1.098 0.000 0.242 15 R C 2.151 178.543 176.300 0.153 0.000 1.142 15 R CA 1.440 57.614 56.100 0.124 0.000 0.960 15 R CB -0.585 29.780 30.300 0.109 0.000 0.858 15 R HN 0.390 nan 8.270 nan 0.000 0.439 16 F N 0.623 120.651 119.950 0.130 0.000 1.997 16 F HA -0.158 5.035 4.527 1.111 0.000 0.296 16 F C 1.764 177.607 175.800 0.071 0.000 1.160 16 F CA 1.682 59.770 58.000 0.147 0.000 1.176 16 F CB -0.769 38.412 39.000 0.302 0.000 0.964 16 F HN -0.190 nan 8.300 nan 0.000 0.484 17 V N 1.408 121.615 119.914 0.489 0.000 3.398 17 V HA -0.263 4.516 4.120 1.098 0.000 0.275 17 V C 1.890 178.074 176.094 0.150 0.000 1.207 17 V CA 0.879 63.336 62.300 0.262 0.000 1.189 17 V CB -0.959 30.905 31.823 0.070 0.000 0.838 17 V HN 0.428 nan 8.190 nan 0.000 0.546 18 M N -1.150 118.530 119.600 0.132 0.000 2.553 18 M HA 0.097 5.235 4.480 1.098 0.000 0.255 18 M C 2.184 178.509 176.300 0.042 0.000 1.181 18 M CA 1.147 56.488 55.300 0.069 0.000 1.210 18 M CB -0.548 32.085 32.600 0.055 0.000 1.280 18 M HN 0.297 nan 8.290 nan 0.000 0.495 19 E N 0.640 120.846 120.200 0.010 0.000 2.021 19 E HA -0.224 4.784 4.350 1.098 0.000 0.200 19 E C 1.671 178.261 176.600 -0.016 0.000 1.015 19 E CA 1.320 57.696 56.400 -0.040 0.000 0.824 19 E CB -0.333 29.284 29.700 -0.140 0.000 0.762 19 E HN 0.410 nan 8.360 nan 0.000 0.454 20 E N 0.178 120.381 120.200 0.005 0.000 2.187 20 E HA -0.189 4.820 4.350 1.098 0.000 0.199 20 E C 2.106 178.740 176.600 0.056 0.000 1.004 20 E CA 1.074 57.507 56.400 0.056 0.000 0.813 20 E CB -0.795 29.004 29.700 0.164 0.000 0.736 20 E HN 0.413 nan 8.360 nan 0.000 0.468 21 G N 1.973 110.808 108.800 0.059 0.000 2.586 21 G HA2 -0.353 4.266 3.960 1.098 0.000 0.218 21 G HA3 -0.353 4.266 3.960 1.098 0.000 0.218 21 G C 1.622 176.543 174.900 0.034 0.000 1.216 21 G CA 1.335 46.465 45.100 0.050 0.000 0.786 21 G HN 0.229 nan 8.290 nan 0.000 0.583 22 R N 0.554 121.067 120.500 0.022 0.000 2.132 22 R HA -0.143 4.855 4.340 1.098 0.000 0.233 22 R C 2.660 178.969 176.300 0.014 0.000 1.125 22 R CA 1.820 57.928 56.100 0.013 0.000 0.914 22 R CB -0.621 29.680 30.300 0.003 0.000 0.845 22 R HN 0.327 nan 8.270 nan 0.000 0.431 23 K N 0.248 120.654 120.400 0.011 0.000 2.117 23 K HA -0.265 4.714 4.320 1.098 0.000 0.215 23 K C 2.127 178.739 176.600 0.021 0.000 1.053 23 K CA 2.113 58.407 56.287 0.012 0.000 0.935 23 K CB -0.380 32.128 32.500 0.013 0.000 0.719 23 K HN 0.316 nan 8.250 nan 0.000 0.460 24 A N 0.847 123.685 122.820 0.029 0.000 2.067 24 A HA -0.040 4.939 4.320 1.098 0.000 0.217 24 A C 0.147 177.750 177.584 0.032 0.000 1.156 24 A CA 0.323 52.381 52.037 0.035 0.000 0.683 24 A CB -0.230 18.797 19.000 0.046 0.000 0.808 24 A HN 0.343 nan 8.150 nan 0.000 0.455 25 R N -0.890 119.626 120.500 0.027 0.000 2.709 25 R HA -0.180 4.818 4.340 1.098 0.000 0.275 25 R C 0.692 177.009 176.300 0.028 0.000 0.947 25 R CA 0.075 56.189 56.100 0.023 0.000 0.784 25 R CB -1.856 28.454 30.300 0.018 0.000 2.000 25 R HN 0.636 nan 8.270 nan 0.000 0.517 26 G N -0.146 108.675 108.800 0.033 0.000 3.434 26 G HA2 0.268 4.887 3.960 1.098 0.000 0.197 26 G HA3 0.268 4.887 3.960 1.098 0.000 0.197 26 G C 0.636 175.554 174.900 0.030 0.000 1.559 26 G CA 0.452 45.576 45.100 0.040 0.000 0.852 26 G HN 0.363 nan 8.290 nan 0.000 0.682 27 T N -3.035 111.540 114.554 0.035 0.000 2.954 27 T HA 0.389 5.398 4.350 1.098 0.000 0.252 27 T C 1.513 176.219 174.700 0.011 0.000 0.983 27 T CA 1.262 63.370 62.100 0.015 0.000 0.941 27 T CB 0.081 68.951 68.868 0.003 0.000 1.141 27 T HN 2.119 nan 8.240 nan 0.000 0.500 28 G N 1.315 110.135 108.800 0.032 0.000 2.131 28 G HA2 -0.166 4.452 3.960 1.098 0.000 0.223 28 G HA3 -0.166 4.452 3.960 1.098 0.000 0.223 28 G C 0.412 175.336 174.900 0.041 0.000 0.990 28 G CA 0.386 45.503 45.100 0.029 0.000 0.671 28 G HN 0.558 nan 8.290 nan 0.000 0.521 29 E N -1.108 119.129 120.200 0.061 0.000 2.472 29 E HA 0.242 5.251 4.350 1.098 0.000 0.196 29 E C 2.223 179.018 176.600 0.325 0.000 1.033 29 E CA 0.328 56.763 56.400 0.059 0.000 0.886 29 E CB 0.269 29.848 29.700 -0.202 0.000 0.944 29 E HN 0.440 nan 8.360 nan 0.000 0.492 30 L N 0.024 121.451 121.223 0.340 0.000 2.185 30 L HA 0.066 5.065 4.340 1.098 0.000 0.198 30 L C 2.102 179.037 176.870 0.107 0.000 1.079 30 L CA 1.620 56.620 54.840 0.266 0.000 0.780 30 L CB -0.473 41.656 42.059 0.117 0.000 0.955 30 L HN -0.140 nan 8.230 nan 0.000 0.462 31 T N -0.342 114.261 114.554 0.081 0.000 2.996 31 T HA -0.184 4.824 4.350 1.098 0.000 0.271 31 T C 1.589 176.307 174.700 0.030 0.000 1.126 31 T CA 1.323 63.449 62.100 0.044 0.000 1.103 31 T CB -0.148 68.747 68.868 0.046 0.000 0.870 31 T HN 0.399 nan 8.240 nan 0.000 0.528 32 Q N -0.725 119.103 119.800 0.047 0.000 2.247 32 Q HA 0.217 5.216 4.340 1.098 0.000 0.211 32 Q C 1.573 177.590 176.000 0.028 0.000 0.861 32 Q CA -0.202 55.620 55.803 0.031 0.000 0.949 32 Q CB 0.258 29.016 28.738 0.033 0.000 1.115 32 Q HN 0.328 nan 8.270 nan 0.000 0.507 33 L N 0.179 121.424 121.223 0.038 0.000 2.117 33 L HA -0.013 4.985 4.340 1.098 0.000 0.200 33 L C 1.894 178.714 176.870 -0.084 0.000 1.110 33 L CA 1.381 56.221 54.840 -0.001 0.000 0.774 33 L CB -1.119 40.971 42.059 0.051 0.000 0.934 33 L HN 0.274 nan 8.230 nan 0.000 0.456 34 L N 0.818 121.987 121.223 -0.090 0.000 1.997 34 L HA -0.385 4.614 4.340 1.098 0.000 0.227 34 L C 2.614 179.407 176.870 -0.128 0.000 1.087 34 L CA 2.296 57.050 54.840 -0.144 0.000 0.797 34 L CB -1.021 40.971 42.059 -0.111 0.000 0.902 34 L HN 0.586 nan 8.230 nan 0.000 0.441 35 N N -0.242 118.418 118.700 -0.066 0.000 2.000 35 N HA -0.222 5.177 4.740 1.098 0.000 0.198 35 N C 1.809 177.291 175.510 -0.045 0.000 1.057 35 N CA 2.304 55.330 53.050 -0.041 0.000 0.858 35 N CB -0.120 38.360 38.487 -0.012 0.000 1.057 35 N HN 0.210 nan 8.380 nan 0.000 0.423 36 S N 0.586 116.264 115.700 -0.036 0.000 2.444 36 S HA -0.162 4.967 4.470 1.098 0.000 0.244 36 S C 1.699 176.254 174.600 -0.075 0.000 1.025 36 S CA 0.925 59.105 58.200 -0.035 0.000 0.995 36 S CB -0.284 62.910 63.200 -0.011 0.000 0.781 36 S HN 0.392 nan 8.310 nan 0.000 0.496 37 L N 1.350 122.491 121.223 -0.136 0.000 2.249 37 L HA 0.069 5.068 4.340 1.098 0.000 0.207 37 L C 2.397 179.172 176.870 -0.158 0.000 1.090 37 L CA 1.234 55.945 54.840 -0.216 0.000 0.802 37 L CB -0.881 40.931 42.059 -0.412 0.000 0.947 37 L HN 0.571 nan 8.230 nan 0.000 0.453 38 C N -2.261 116.977 119.300 -0.104 0.000 2.419 38 C HA -0.104 5.015 4.460 1.098 0.000 0.281 38 C C 2.371 177.444 174.990 0.138 0.000 1.336 38 C CA 1.057 60.098 59.018 0.038 0.000 1.770 38 C CB -1.722 26.078 27.740 0.101 0.000 1.929 38 C HN 0.564 nan 8.230 nan 0.000 0.509 39 T N 1.663 116.245 114.554 0.046 0.000 2.698 39 T HA 0.070 5.079 4.350 1.098 0.000 0.260 39 T C 2.430 177.157 174.700 0.046 0.000 1.044 39 T CA 1.973 64.097 62.100 0.041 0.000 1.149 39 T CB -0.761 68.113 68.868 0.009 0.000 0.864 39 T HN 0.757 nan 8.240 nan 0.000 0.419 40 A N 0.965 123.795 122.820 0.017 0.000 2.009 40 A HA -0.150 4.829 4.320 1.098 0.000 0.222 40 A C 2.513 180.143 177.584 0.076 0.000 1.175 40 A CA 1.727 53.779 52.037 0.026 0.000 0.651 40 A CB -1.218 17.782 19.000 0.000 0.000 0.815 40 A HN 0.368 nan 8.150 nan 0.000 0.459 41 V N -0.166 119.822 119.914 0.122 0.000 2.244 41 V HA -0.267 4.512 4.120 1.098 0.000 0.244 41 V C 2.386 178.662 176.094 0.303 0.000 1.042 41 V CA 2.330 64.785 62.300 0.259 0.000 1.006 41 V CB -0.629 31.349 31.823 0.258 0.000 0.641 41 V HN 0.584 nan 8.190 nan 0.000 0.446 42 K N 0.053 120.608 120.400 0.259 0.000 2.228 42 K HA -0.236 4.743 4.320 1.098 0.000 0.205 42 K C 2.119 178.763 176.600 0.073 0.000 1.045 42 K CA 1.483 57.858 56.287 0.148 0.000 0.931 42 K CB -0.378 32.111 32.500 -0.018 0.000 0.727 42 K HN 0.531 nan 8.250 nan 0.000 0.458 43 A N 1.635 124.486 122.820 0.053 0.000 1.826 43 A HA -0.115 4.863 4.320 1.098 0.000 0.214 43 A C 2.101 179.657 177.584 -0.046 0.000 1.212 43 A CA 1.097 53.135 52.037 0.002 0.000 0.605 43 A CB -0.616 18.387 19.000 0.005 0.000 0.861 43 A HN 0.149 nan 8.150 nan 0.000 0.447 44 I N 0.220 120.754 120.570 -0.060 0.000 2.236 44 I HA -0.285 4.544 4.170 1.098 0.000 0.249 44 I C 2.731 178.584 176.117 -0.440 0.000 1.102 44 I CA 1.650 62.813 61.300 -0.229 0.000 1.365 44 I CB -0.259 37.594 38.000 -0.245 0.000 1.051 44 I HN 0.436 nan 8.210 nan 0.000 0.420 45 S N -0.630 114.911 115.700 -0.264 0.000 2.440 45 S HA -0.197 4.931 4.470 1.098 0.000 0.238 45 S C 2.010 176.566 174.600 -0.074 0.000 1.010 45 S CA 1.935 60.072 58.200 -0.105 0.000 0.972 45 S CB -0.184 63.207 63.200 0.318 0.000 0.774 45 S HN 0.465 nan 8.310 nan 0.000 0.501 46 S N -1.010 114.644 115.700 -0.076 0.000 2.505 46 S HA 0.498 5.626 4.470 1.098 0.000 0.216 46 S C 1.588 176.147 174.600 -0.068 0.000 1.018 46 S CA 0.393 58.563 58.200 -0.049 0.000 0.911 46 S CB -0.080 63.104 63.200 -0.027 0.000 0.818 46 S HN 0.593 nan 8.310 nan 0.000 0.497 47 A N 0.569 123.326 122.820 -0.105 0.000 2.169 47 A HA 0.280 5.258 4.320 1.098 0.000 0.212 47 A C 1.789 179.309 177.584 -0.107 0.000 1.153 47 A CA 0.659 52.641 52.037 -0.092 0.000 0.756 47 A CB -0.225 18.718 19.000 -0.094 0.000 0.813 47 A HN 0.411 nan 8.150 nan 0.000 0.471 48 V N -0.624 119.197 119.914 -0.154 0.000 2.685 48 V HA -0.024 4.755 4.120 1.098 0.000 0.244 48 V C 1.861 177.912 176.094 -0.072 0.000 1.054 48 V CA 1.050 63.268 62.300 -0.137 0.000 1.076 48 V CB -0.461 31.226 31.823 -0.226 0.000 0.725 48 V HN 0.347 nan 8.190 nan 0.000 0.467 49 R N 0.487 120.953 120.500 -0.056 0.000 2.340 49 R HA 0.124 5.123 4.340 1.098 0.000 0.215 49 R C 0.234 176.512 176.300 -0.036 0.000 1.017 49 R CA -0.265 55.816 56.100 -0.031 0.000 1.111 49 R CB -1.205 29.086 30.300 -0.015 0.000 1.049 49 R HN 0.269 nan 8.270 nan 0.000 0.490 50 K N -0.627 119.748 120.400 -0.043 0.000 3.619 50 K HA -0.236 4.742 4.320 1.098 0.000 0.275 50 K C 0.846 177.430 176.600 -0.028 0.000 0.993 50 K CA 0.625 56.889 56.287 -0.039 0.000 0.787 50 K CB -1.892 30.574 32.500 -0.057 0.000 1.431 50 K HN 0.282 nan 8.250 nan 0.000 0.451 51 A N 0.501 123.309 122.820 -0.020 0.000 2.067 51 A HA -0.159 4.820 4.320 1.098 0.000 0.218 51 A C 1.504 179.097 177.584 0.015 0.000 1.395 51 A CA 1.957 53.991 52.037 -0.005 0.000 0.821 51 A CB -0.670 18.327 19.000 -0.005 0.000 0.822 51 A HN 0.928 nan 8.150 nan 0.000 0.502 52 G N -1.239 107.589 108.800 0.045 0.000 4.649 52 G HA2 0.455 5.073 3.960 1.098 0.000 0.312 52 G HA3 0.455 5.073 3.960 1.098 0.000 0.312 52 G C 0.637 175.598 174.900 0.103 0.000 1.403 52 G CA 0.265 45.429 45.100 0.107 0.000 1.248 52 G HN 0.643 nan 8.290 nan 0.000 0.581 53 I N 1.101 121.686 120.570 0.025 0.000 2.208 53 I HA -0.160 4.668 4.170 1.098 0.000 0.245 53 I C 2.674 178.814 176.117 0.038 0.000 1.097 53 I CA 1.627 62.927 61.300 -0.000 0.000 1.363 53 I CB 0.103 38.011 38.000 -0.154 0.000 1.051 53 I HN 0.359 nan 8.210 nan 0.000 0.413 54 A N 1.107 123.911 122.820 -0.027 0.000 1.877 54 A HA -0.380 4.599 4.320 1.098 0.000 0.218 54 A C 2.099 179.714 177.584 0.052 0.000 1.301 54 A CA 2.424 54.438 52.037 -0.039 0.000 0.699 54 A CB -1.712 17.195 19.000 -0.154 0.000 0.844 54 A HN 0.664 nan 8.150 nan 0.000 0.464 55 H N -0.109 118.995 119.070 0.055 0.000 2.391 55 H HA -0.233 4.981 4.556 1.097 0.000 0.283 55 H C 1.763 177.136 175.328 0.075 0.000 1.132 55 H CA 2.119 58.199 56.048 0.053 0.000 1.154 55 H CB -0.661 29.120 29.762 0.033 0.000 1.351 55 H HN 0.674 nan 8.280 nan 0.000 0.474 56 L N -3.369 117.999 121.223 0.242 0.000 2.685 56 L HA 0.202 5.200 4.340 1.098 0.000 0.233 56 L C 0.531 177.510 176.870 0.182 0.000 1.173 56 L CA 0.309 55.258 54.840 0.182 0.000 0.961 56 L CB 0.091 42.251 42.059 0.167 0.000 1.217 56 L HN -0.104 nan 8.230 nan 0.000 0.478 57 Y N 0.378 120.686 120.300 0.015 0.000 2.675 57 Y HA 0.545 5.753 4.550 1.097 0.000 0.248 57 Y C 1.526 177.421 175.900 -0.008 0.000 1.161 57 Y CA -0.040 58.059 58.100 -0.000 0.000 1.203 57 Y CB 1.509 39.965 38.460 -0.007 0.000 1.262 57 Y HN 0.291 nan 8.280 nan 0.000 0.544 58 G N 0.089 108.942 108.800 0.088 0.000 2.617 58 G HA2 -0.280 4.339 3.960 1.098 0.000 0.197 58 G HA3 -0.280 4.339 3.960 1.098 0.000 0.197 58 G C 1.232 176.149 174.900 0.028 0.000 1.017 58 G CA 0.106 45.233 45.100 0.045 0.000 0.713 58 G HN 0.313 nan 8.290 nan 0.000 0.481 59 I N 1.565 122.145 120.570 0.016 0.000 2.285 59 I HA -0.044 4.785 4.170 1.098 0.000 0.253 59 I C 1.682 177.789 176.117 -0.017 0.000 1.104 59 I CA 2.703 63.985 61.300 -0.030 0.000 1.372 59 I CB 0.000 37.930 38.000 -0.116 0.000 1.057 59 I HN 0.775 nan 8.210 nan 0.000 0.431 60 A N -0.306 122.523 122.820 0.015 0.000 2.843 60 A HA 0.581 5.559 4.320 1.098 0.000 0.248 60 A C 0.497 178.104 177.584 0.038 0.000 0.904 60 A CA 0.341 52.399 52.037 0.035 0.000 1.091 60 A CB -0.064 18.979 19.000 0.072 0.000 1.208 60 A HN 0.752 nan 8.150 nan 0.000 0.476 61 G N 0.597 109.412 108.800 0.025 0.000 3.299 61 G HA2 -0.070 4.549 3.960 1.098 0.000 0.251 61 G HA3 -0.070 4.549 3.960 1.098 0.000 0.251 61 G C 0.905 175.812 174.900 0.012 0.000 1.741 61 G CA 0.379 45.489 45.100 0.017 0.000 1.151 61 G HN 1.926 nan 8.290 nan 0.000 0.561 73 L N 2.897 124.108 121.223 -0.019 0.000 1.970 73 L HA -0.153 4.846 4.340 1.098 0.000 0.212 73 L C 1.940 178.790 176.870 -0.033 0.000 1.071 73 L CA 2.273 57.093 54.840 -0.033 0.000 0.751 73 L CB -1.143 40.891 42.059 -0.041 0.000 0.889 73 L HN 0.382 nan 8.230 nan 0.000 0.432 74 D N -1.007 119.375 120.400 -0.030 0.000 2.347 74 D HA -0.166 5.133 4.640 1.098 0.000 0.208 74 D C 1.832 178.107 176.300 -0.041 0.000 0.994 74 D CA 0.965 54.943 54.000 -0.036 0.000 0.924 74 D CB 0.425 41.206 40.800 -0.032 0.000 0.892 74 D HN 0.216 nan 8.370 nan 0.000 0.471 75 V N -0.571 119.323 119.914 -0.033 0.000 2.950 75 V HA -0.018 4.760 4.120 1.098 0.000 0.231 75 V C 2.103 178.184 176.094 -0.022 0.000 1.205 75 V CA 0.099 62.381 62.300 -0.029 0.000 1.239 75 V CB -0.328 31.481 31.823 -0.023 0.000 1.050 75 V HN 0.090 nan 8.190 nan 0.000 0.498 76 L N 0.741 121.952 121.223 -0.020 0.000 2.137 76 L HA -0.172 4.827 4.340 1.098 0.000 0.213 76 L C 2.298 179.159 176.870 -0.015 0.000 1.085 76 L CA 2.172 57.001 54.840 -0.017 0.000 0.760 76 L CB -0.801 41.245 42.059 -0.022 0.000 0.893 76 L HN 0.304 nan 8.230 nan 0.000 0.434 77 S N -0.812 114.875 115.700 -0.021 0.000 2.377 77 S HA -0.138 4.990 4.470 1.098 0.000 0.223 77 S C 1.684 176.296 174.600 0.020 0.000 1.030 77 S CA 0.990 59.186 58.200 -0.007 0.000 0.970 77 S CB -0.341 62.849 63.200 -0.018 0.000 0.830 77 S HN 0.646 nan 8.310 nan 0.000 0.473 78 N N 2.151 120.848 118.700 -0.005 0.000 2.027 78 N HA -0.193 5.205 4.740 1.098 0.000 0.200 78 N C 1.055 176.603 175.510 0.064 0.000 1.042 78 N CA 2.244 55.292 53.050 -0.004 0.000 0.871 78 N CB -0.564 37.897 38.487 -0.044 0.000 1.063 78 N HN 0.246 nan 8.380 nan 0.000 0.438 79 D N 0.522 120.946 120.400 0.039 0.000 2.327 79 D HA -0.222 5.076 4.640 1.098 0.000 0.205 79 D C 2.198 178.536 176.300 0.063 0.000 1.036 79 D CA 1.512 55.540 54.000 0.047 0.000 0.897 79 D CB -1.026 39.787 40.800 0.021 0.000 1.117 79 D HN 0.310 nan 8.370 nan 0.000 0.471 80 L N 0.285 121.532 121.223 0.040 0.000 2.293 80 L HA -0.334 4.665 4.340 1.098 0.000 0.230 80 L C 2.584 179.479 176.870 0.042 0.000 1.118 80 L CA 1.429 56.290 54.840 0.035 0.000 0.846 80 L CB -0.801 41.276 42.059 0.029 0.000 0.923 80 L HN 0.018 nan 8.230 nan 0.000 0.452 81 V N -1.934 118.036 119.914 0.093 0.000 2.346 81 V HA -0.254 4.525 4.120 1.098 0.000 0.244 81 V C 2.154 178.241 176.094 -0.012 0.000 1.037 81 V CA 1.576 63.905 62.300 0.048 0.000 1.029 81 V CB -0.343 31.601 31.823 0.202 0.000 0.663 81 V HN 0.267 nan 8.190 nan 0.000 0.454 82 M N 1.306 120.980 119.600 0.123 0.000 4.036 82 M HA -0.268 4.870 4.480 1.098 0.000 0.305 82 M C 2.068 178.366 176.300 -0.002 0.000 1.038 82 M CA 2.521 57.873 55.300 0.086 0.000 1.055 82 M CB -1.276 31.406 32.600 0.136 0.000 1.156 82 M HN 0.395 nan 8.290 nan 0.000 0.673 83 N N -1.111 117.594 118.700 0.009 0.000 2.165 83 N HA -0.239 5.160 4.740 1.098 0.000 0.198 83 N C 1.417 176.911 175.510 -0.026 0.000 0.999 83 N CA 2.223 55.266 53.050 -0.013 0.000 0.893 83 N CB -0.095 38.392 38.487 -0.001 0.000 1.025 83 N HN 0.336 nan 8.380 nan 0.000 0.456 84 M N -0.421 119.163 119.600 -0.026 0.000 2.394 84 M HA 0.029 5.168 4.480 1.098 0.000 0.264 84 M C 1.472 177.737 176.300 -0.058 0.000 1.073 84 M CA 0.835 56.116 55.300 -0.032 0.000 1.111 84 M CB -0.465 32.114 32.600 -0.035 0.000 1.401 84 M HN 0.334 nan 8.290 nan 0.000 0.448 85 L N -1.519 119.645 121.223 -0.097 0.000 2.408 85 L HA -0.025 4.974 4.340 1.098 0.000 0.215 85 L C 2.136 178.935 176.870 -0.118 0.000 1.081 85 L CA 0.304 55.067 54.840 -0.129 0.000 0.840 85 L CB -0.291 41.629 42.059 -0.232 0.000 1.002 85 L HN 0.186 nan 8.230 nan 0.000 0.468 86 K N 0.136 120.468 120.400 -0.112 0.000 2.362 86 K HA -0.030 4.949 4.320 1.098 0.000 0.200 86 K C 1.014 177.457 176.600 -0.261 0.000 1.046 86 K CA 0.873 57.070 56.287 -0.149 0.000 0.952 86 K CB 0.196 32.634 32.500 -0.103 0.000 0.753 86 K HN 0.161 nan 8.250 nan 0.000 0.466 87 S N -0.695 114.895 115.700 -0.184 0.000 2.664 87 S HA 0.052 5.181 4.470 1.098 0.000 0.245 87 S C 0.919 175.610 174.600 0.151 0.000 1.019 87 S CA -0.378 57.713 58.200 -0.180 0.000 0.996 87 S CB 0.922 64.129 63.200 0.011 0.000 0.878 87 S HN 0.111 nan 8.310 nan 0.000 0.493 88 S N 0.884 116.639 115.700 0.091 0.000 2.404 88 S HA 0.159 5.287 4.470 1.098 0.000 0.223 88 S C 0.564 175.463 174.600 0.499 0.000 1.040 88 S CA 0.591 58.932 58.200 0.236 0.000 0.957 88 S CB -0.322 62.921 63.200 0.070 0.000 0.826 88 S HN 0.471 nan 8.310 nan 0.000 0.491 89 F N -1.233 118.691 119.950 -0.043 0.000 2.411 89 F HA -0.181 5.004 4.527 1.096 0.000 0.393 89 F C 0.970 176.724 175.800 -0.077 0.000 0.576 89 F CA 0.439 58.409 58.000 -0.050 0.000 1.609 89 F CB -1.787 37.188 39.000 -0.043 0.000 2.186 89 F HN 0.249 nan 8.300 nan 0.000 0.274 90 A N -0.190 122.672 122.820 0.070 0.000 2.465 90 A HA 0.502 5.481 4.320 1.098 0.000 0.255 90 A C 0.933 178.473 177.584 -0.073 0.000 1.274 90 A CA 0.767 52.764 52.037 -0.067 0.000 0.920 90 A CB -0.175 18.815 19.000 -0.018 0.000 1.033 90 A HN 0.401 nan 8.150 nan 0.000 0.516 91 T N -3.492 111.044 114.554 -0.031 0.000 2.895 91 T HA 0.436 5.445 4.350 1.098 0.000 0.283 91 T C 0.777 175.457 174.700 -0.034 0.000 1.014 91 T CA -0.076 62.014 62.100 -0.016 0.000 1.037 91 T CB 1.350 70.194 68.868 -0.040 0.000 1.006 91 T HN 0.657 nan 8.240 nan 0.000 0.468 92 C N 1.338 120.635 119.300 -0.004 0.000 2.426 92 C HA 0.696 5.815 4.460 1.098 0.000 0.436 92 C C 0.067 175.060 174.990 0.006 0.000 1.380 92 C CA -0.308 58.706 59.018 -0.007 0.000 2.446 92 C CB -0.506 27.238 27.740 0.007 0.000 2.794 92 C HN 0.674 nan 8.230 nan 0.000 0.559 93 V N 2.571 122.504 119.914 0.032 0.000 2.737 93 V HA 0.474 5.252 4.120 1.098 0.000 0.298 93 V C -1.023 175.119 176.094 0.079 0.000 1.163 93 V CA -0.194 62.134 62.300 0.046 0.000 0.925 93 V CB 1.773 33.623 31.823 0.045 0.000 1.037 93 V HN 0.472 nan 8.190 nan 0.000 0.433 94 L N 4.636 125.917 121.223 0.097 0.000 2.333 94 L HA 0.863 5.862 4.340 1.098 0.000 0.269 94 L C -0.718 176.304 176.870 0.253 0.000 1.010 94 L CA -1.089 53.849 54.840 0.164 0.000 0.818 94 L CB 2.091 44.212 42.059 0.103 0.000 1.306 94 L HN 0.307 nan 8.230 nan 0.000 0.430 95 V N 0.558 120.691 119.914 0.364 0.000 2.769 95 V HA 0.653 5.431 4.120 1.098 0.000 0.312 95 V C -0.361 175.890 176.094 0.262 0.000 1.061 95 V CA -0.252 62.224 62.300 0.293 0.000 0.931 95 V CB 2.266 34.224 31.823 0.225 0.000 1.010 95 V HN 0.869 nan 8.190 nan 0.000 0.433 96 S N 1.055 116.775 115.700 0.033 0.000 2.618 96 S HA 0.391 5.519 4.470 1.098 0.000 0.277 96 S C 0.189 174.638 174.600 -0.251 0.000 1.138 96 S CA -0.520 57.434 58.200 -0.410 0.000 0.844 96 S CB 2.004 64.827 63.200 -0.628 0.000 1.127 96 S HN 0.873 nan 8.310 nan 0.000 0.474 97 E N 0.460 120.249 120.200 -0.686 0.000 2.438 97 E HA 0.040 5.048 4.350 1.098 0.000 0.192 97 E C 0.307 176.790 176.600 -0.194 0.000 1.110 97 E CA 0.459 56.602 56.400 -0.428 0.000 0.893 97 E CB 0.187 29.480 29.700 -0.677 0.000 0.990 97 E HN 0.447 nan 8.360 nan 0.000 0.490 98 E N -0.239 119.857 120.200 -0.174 0.000 3.203 98 E HA 0.045 5.054 4.350 1.098 0.000 0.200 98 E C -0.228 176.338 176.600 -0.056 0.000 1.089 98 E CA 0.014 56.343 56.400 -0.118 0.000 1.430 98 E CB 0.094 29.709 29.700 -0.142 0.000 1.328 98 E HN 0.124 nan 8.360 nan 0.000 0.580 99 D N 2.981 123.362 120.400 -0.031 0.000 2.343 99 D HA 0.041 5.339 4.640 1.098 0.000 0.255 99 D C 0.893 177.244 176.300 0.084 0.000 1.187 99 D CA 0.178 54.189 54.000 0.018 0.000 0.875 99 D CB 2.164 42.988 40.800 0.040 0.000 1.136 99 D HN 0.024 nan 8.370 nan 0.000 0.469 100 K N 3.093 123.515 120.400 0.036 0.000 1.981 100 K HA -0.159 4.820 4.320 1.098 0.000 0.227 100 K C 1.025 177.736 176.600 0.186 0.000 1.030 100 K CA 0.950 57.288 56.287 0.086 0.000 1.042 100 K CB 0.026 32.379 32.500 -0.246 0.000 0.749 100 K HN 0.469 nan 8.250 nan 0.000 0.445 101 H N -0.438 118.739 119.070 0.179 0.000 2.041 101 H HA 0.103 5.318 4.556 1.097 0.000 0.357 101 H C -0.243 175.126 175.328 0.069 0.000 2.137 101 H CA 0.528 56.637 56.048 0.101 0.000 1.356 101 H CB -0.281 29.521 29.762 0.067 0.000 1.591 101 H HN 0.519 nan 8.280 nan 0.000 0.486 102 A N 0.839 123.784 122.820 0.207 0.000 2.362 102 A HA 0.301 5.279 4.320 1.098 0.000 0.276 102 A C 0.480 178.130 177.584 0.110 0.000 1.153 102 A CA -0.434 51.676 52.037 0.122 0.000 0.813 102 A CB -0.611 18.438 19.000 0.081 0.000 1.081 102 A HN 0.500 nan 8.150 nan 0.000 0.507 103 I N 4.391 125.026 120.570 0.109 0.000 2.372 103 I HA 0.020 4.849 4.170 1.098 0.000 0.298 103 I C -0.289 175.869 176.117 0.069 0.000 1.137 103 I CA 0.040 61.396 61.300 0.093 0.000 1.314 103 I CB -0.022 38.050 38.000 0.119 0.000 1.444 103 I HN 0.407 nan 8.210 nan 0.000 0.541 104 I N 7.552 128.151 120.570 0.048 0.000 2.294 104 I HA 0.114 4.942 4.170 1.098 0.000 0.295 104 I C 0.700 176.822 176.117 0.008 0.000 1.098 104 I CA -0.266 61.051 61.300 0.028 0.000 1.277 104 I CB 0.348 38.361 38.000 0.021 0.000 1.434 104 I HN 0.154 nan 8.210 nan 0.000 0.498 105 V N 6.973 126.886 119.914 -0.003 0.000 3.098 105 V HA -0.186 4.593 4.120 1.098 0.000 0.298 105 V C 1.112 177.179 176.094 -0.045 0.000 1.200 105 V CA 0.450 62.729 62.300 -0.035 0.000 1.321 105 V CB 0.145 31.937 31.823 -0.052 0.000 0.947 105 V HN 0.705 nan 8.190 nan 0.000 0.513 106 E N 6.002 126.159 120.200 -0.071 0.000 2.354 106 E HA 0.146 5.155 4.350 1.098 0.000 0.269 106 E C -1.699 174.861 176.600 -0.066 0.000 1.036 106 E CA -1.360 55.001 56.400 -0.066 0.000 0.876 106 E CB 0.572 30.225 29.700 -0.077 0.000 1.009 106 E HN 0.467 nan 8.360 nan 0.000 0.416 107 P HA -0.241 nan 4.420 nan 0.000 0.218 107 P C 0.635 177.920 177.300 -0.024 0.000 1.150 107 P CA 1.302 64.387 63.100 -0.026 0.000 0.841 107 P CB 0.255 31.946 31.700 -0.014 0.000 0.784 108 E N -0.788 119.389 120.200 -0.038 0.000 2.371 108 E HA -0.036 4.973 4.350 1.098 0.000 0.194 108 E C 0.816 177.374 176.600 -0.070 0.000 1.012 108 E CA 0.875 57.264 56.400 -0.017 0.000 0.860 108 E CB -0.104 29.589 29.700 -0.011 0.000 0.811 108 E HN 0.388 nan 8.360 nan 0.000 0.502 109 K N 0.793 121.065 120.400 -0.214 0.000 2.618 109 K HA 0.192 5.171 4.320 1.098 0.000 0.207 109 K C -0.004 176.462 176.600 -0.223 0.000 1.058 109 K CA -0.301 55.699 56.287 -0.478 0.000 1.086 109 K CB 0.965 33.043 32.500 -0.703 0.000 0.827 109 K HN -0.178 nan 8.250 nan 0.000 0.481 110 R N 0.976 121.428 120.500 -0.080 0.000 2.623 110 R HA 0.149 5.148 4.340 1.098 0.000 0.271 110 R C 0.535 176.820 176.300 -0.025 0.000 1.043 110 R CA 0.266 56.339 56.100 -0.044 0.000 1.083 110 R CB 0.703 30.991 30.300 -0.020 0.000 0.974 110 R HN 0.303 nan 8.270 nan 0.000 0.436 111 G N 0.471 109.239 108.800 -0.053 0.000 2.798 111 G HA2 0.351 4.970 3.960 1.098 0.000 0.286 111 G HA3 0.351 4.970 3.960 1.098 0.000 0.286 111 G C -0.234 174.577 174.900 -0.148 0.000 1.389 111 G CA -0.712 44.330 45.100 -0.097 0.000 0.894 111 G HN 0.529 nan 8.290 nan 0.000 0.488 112 K N -1.186 119.014 120.400 -0.333 0.000 2.440 112 K HA 0.357 5.336 4.320 1.098 0.000 0.206 112 K C -1.025 175.449 176.600 -0.209 0.000 1.025 112 K CA -0.169 55.931 56.287 -0.311 0.000 1.135 112 K CB 0.228 32.514 32.500 -0.357 0.000 0.856 112 K HN 0.287 nan 8.250 nan 0.000 0.502 113 Y N -0.049 120.271 120.300 0.034 0.000 2.477 113 Y HA 0.411 5.629 4.550 1.114 0.000 0.347 113 Y C -0.409 175.520 175.900 0.048 0.000 0.981 113 Y CA -1.887 56.241 58.100 0.047 0.000 1.033 113 Y CB 1.869 40.347 38.460 0.030 0.000 1.245 113 Y HN -0.291 nan 8.280 nan 0.000 0.455 114 V N 3.606 123.679 119.914 0.264 0.000 2.435 114 V HA 0.559 5.338 4.120 1.098 0.000 0.290 114 V C -0.463 175.761 176.094 0.216 0.000 1.030 114 V CA -0.869 61.549 62.300 0.197 0.000 0.881 114 V CB 1.675 33.610 31.823 0.186 0.000 0.983 114 V HN 0.557 nan 8.190 nan 0.000 0.445 115 V N 3.708 123.708 119.914 0.143 0.000 2.459 115 V HA 0.370 5.149 4.120 1.098 0.000 0.295 115 V C -0.241 176.010 176.094 0.262 0.000 1.029 115 V CA -0.432 61.933 62.300 0.108 0.000 0.874 115 V CB 1.672 33.416 31.823 -0.133 0.000 0.985 115 V HN 0.969 nan 8.190 nan 0.000 0.438 116 C N 7.130 126.641 119.300 0.352 0.000 2.291 116 C HA 0.740 5.859 4.460 1.098 0.000 0.322 116 C C -0.425 174.917 174.990 0.586 0.000 1.205 116 C CA -0.812 58.507 59.018 0.502 0.000 1.495 116 C CB -0.698 27.303 27.740 0.435 0.000 2.127 116 C HN 0.735 nan 8.230 nan 0.000 0.452 117 F N 1.366 121.430 119.950 0.190 0.000 2.551 117 F HA 0.608 5.789 4.527 1.091 0.000 0.316 117 F C -0.489 175.197 175.800 -0.189 0.000 1.089 117 F CA -2.121 55.940 58.000 0.101 0.000 0.915 117 F CB 0.756 39.813 39.000 0.095 0.000 1.186 117 F HN 0.366 nan 8.300 nan 0.000 0.456 118 D N 6.139 126.444 120.400 -0.159 0.000 2.493 118 D HA 0.255 5.554 4.640 1.098 0.000 0.235 118 D C -1.828 174.377 176.300 -0.159 0.000 1.117 118 D CA -2.347 51.410 54.000 -0.405 0.000 0.930 118 D CB 1.274 42.011 40.800 -0.104 0.000 1.010 118 D HN 0.258 nan 8.370 nan 0.000 0.514 119 P HA -0.201 nan 4.420 nan 0.000 0.207 119 P C 0.542 177.865 177.300 0.038 0.000 0.954 119 P CA 0.666 63.740 63.100 -0.043 0.000 0.990 119 P CB 0.468 32.083 31.700 -0.142 0.000 0.721 120 L N -0.118 121.100 121.223 -0.009 0.000 2.276 120 L HA 0.340 5.338 4.340 1.098 0.000 0.286 120 L C -0.003 176.870 176.870 0.005 0.000 1.024 120 L CA -0.443 54.419 54.840 0.037 0.000 0.826 120 L CB 0.678 42.745 42.059 0.014 0.000 1.211 120 L HN -0.124 nan 8.230 nan 0.000 0.422 121 D N 2.514 122.931 120.400 0.028 0.000 2.312 121 D HA 0.445 5.743 4.640 1.098 0.000 0.248 121 D C 1.117 177.425 176.300 0.012 0.000 1.086 121 D CA 0.859 54.863 54.000 0.006 0.000 0.948 121 D CB 1.309 42.106 40.800 -0.005 0.000 1.162 121 D HN 0.731 nan 8.370 nan 0.000 0.446 122 G N 1.391 110.195 108.800 0.007 0.000 2.380 122 G HA2 -0.366 4.253 3.960 1.098 0.000 0.298 122 G HA3 -0.366 4.253 3.960 1.098 0.000 0.298 122 G C 1.139 176.041 174.900 0.003 0.000 0.989 122 G CA 1.369 46.472 45.100 0.005 0.000 0.836 122 G HN 0.519 nan 8.290 nan 0.000 0.511 123 S N 0.571 116.272 115.700 0.002 0.000 2.365 123 S HA -0.218 4.911 4.470 1.098 0.000 0.221 123 S C 2.535 177.131 174.600 -0.005 0.000 1.037 123 S CA 1.980 60.179 58.200 -0.002 0.000 1.060 123 S CB -1.040 62.153 63.200 -0.012 0.000 0.974 123 S HN 1.434 nan 8.310 nan 0.000 0.427 124 S N 2.703 118.399 115.700 -0.006 0.000 2.484 124 S HA -0.117 5.011 4.470 1.098 0.000 0.250 124 S C 0.658 175.256 174.600 -0.004 0.000 0.995 124 S CA 0.935 59.133 58.200 -0.004 0.000 0.967 124 S CB -0.820 62.379 63.200 -0.001 0.000 0.752 124 S HN 0.642 nan 8.310 nan 0.000 0.517 125 N N 0.272 118.968 118.700 -0.006 0.000 2.806 125 N HA 0.438 5.836 4.740 1.098 0.000 0.315 125 N C -0.154 175.349 175.510 -0.011 0.000 1.738 125 N CA -0.012 53.031 53.050 -0.012 0.000 0.993 125 N CB 0.694 39.168 38.487 -0.022 0.000 1.324 125 N HN 0.330 nan 8.380 nan 0.000 0.493 126 I N 0.027 120.593 120.570 -0.007 0.000 4.244 126 I HA -0.050 4.778 4.170 1.098 0.000 0.318 126 I C 1.131 177.245 176.117 -0.005 0.000 1.282 126 I CA 0.166 61.463 61.300 -0.005 0.000 1.276 126 I CB 0.510 38.506 38.000 -0.006 0.000 1.183 126 I HN 0.075 nan 8.210 nan 0.000 0.431 127 D N 1.246 121.645 120.400 -0.002 0.000 2.190 127 D HA -0.252 5.046 4.640 1.098 0.000 0.200 127 D C 1.985 178.284 176.300 -0.002 0.000 0.992 127 D CA 1.634 55.635 54.000 0.002 0.000 0.854 127 D CB -0.530 40.273 40.800 0.005 0.000 0.936 127 D HN 0.518 nan 8.370 nan 0.000 0.462 128 C N -0.182 119.114 119.300 -0.006 0.000 2.618 128 C HA 0.345 5.464 4.460 1.098 0.000 0.264 128 C C 1.507 176.491 174.990 -0.010 0.000 1.334 128 C CA -0.622 58.390 59.018 -0.009 0.000 1.731 128 C CB -1.256 26.475 27.740 -0.015 0.000 1.852 128 C HN 0.391 nan 8.230 nan 0.000 0.566 129 L N -0.261 120.957 121.223 -0.008 0.000 3.608 129 L HA -0.129 4.870 4.340 1.098 0.000 0.422 129 L C 0.134 177.003 176.870 -0.003 0.000 1.260 129 L CA -0.128 54.709 54.840 -0.005 0.000 0.889 129 L CB -1.918 40.138 42.059 -0.006 0.000 1.821 129 L HN 0.430 nan 8.230 nan 0.000 0.884 130 V N 1.043 120.953 119.914 -0.007 0.000 2.432 130 V HA 0.267 5.046 4.120 1.098 0.000 0.271 130 V C 1.173 177.269 176.094 0.002 0.000 1.046 130 V CA 0.242 62.534 62.300 -0.013 0.000 0.945 130 V CB 1.831 33.635 31.823 -0.032 0.000 0.992 130 V HN 0.479 nan 8.190 nan 0.000 0.471 131 S N 4.633 120.339 115.700 0.010 0.000 2.540 131 S HA 0.217 5.346 4.470 1.098 0.000 0.272 131 S C -0.124 174.497 174.600 0.035 0.000 1.357 131 S CA 0.483 58.702 58.200 0.031 0.000 1.011 131 S CB 0.899 64.112 63.200 0.021 0.000 0.852 131 S HN 1.241 nan 8.310 nan 0.000 0.535 132 V N -0.664 119.296 119.914 0.077 0.000 3.216 132 V HA 0.921 5.699 4.120 1.098 0.000 0.302 132 V C -0.168 175.999 176.094 0.121 0.000 1.286 132 V CA 0.124 62.474 62.300 0.084 0.000 1.048 132 V CB 1.792 33.674 31.823 0.098 0.000 1.081 132 V HN 1.069 nan 8.190 nan 0.000 0.442 133 G N 1.057 109.901 108.800 0.073 0.000 3.105 133 G HA2 0.739 5.357 3.960 1.098 0.000 0.277 133 G HA3 0.739 5.357 3.960 1.098 0.000 0.277 133 G C -0.973 173.991 174.900 0.108 0.000 1.375 133 G CA -0.421 44.689 45.100 0.017 0.000 0.962 133 G HN 1.041 nan 8.290 nan 0.000 0.541 134 T N 0.797 115.401 114.554 0.083 0.000 2.881 134 T HA 0.505 5.513 4.350 1.098 0.000 0.291 134 T C -0.261 174.579 174.700 0.232 0.000 0.990 134 T CA -0.073 62.138 62.100 0.185 0.000 0.976 134 T CB 0.887 69.907 68.868 0.254 0.000 0.970 134 T HN 0.425 nan 8.240 nan 0.000 0.438 135 I N 3.666 124.356 120.570 0.200 0.000 2.577 135 I HA 0.816 5.644 4.170 1.098 0.000 0.305 135 I C -0.677 175.638 176.117 0.331 0.000 0.986 135 I CA -1.173 60.240 61.300 0.189 0.000 1.189 135 I CB 1.311 39.370 38.000 0.097 0.000 1.355 135 I HN 0.673 nan 8.210 nan 0.000 0.476 136 F N 1.648 121.663 119.950 0.107 0.000 2.652 136 F HA 0.740 5.955 4.527 1.146 0.000 0.320 136 F C -0.809 174.969 175.800 -0.037 0.000 1.115 136 F CA -0.820 57.232 58.000 0.087 0.000 1.053 136 F CB 0.704 39.730 39.000 0.044 0.000 1.297 136 F HN 0.500 nan 8.300 nan 0.000 0.471 137 G N 3.777 112.625 108.800 0.080 0.000 2.530 137 G HA2 0.677 5.295 3.960 1.098 0.000 0.316 137 G HA3 0.677 5.295 3.960 1.098 0.000 0.316 137 G C -1.536 173.254 174.900 -0.183 0.000 1.298 137 G CA -1.018 43.961 45.100 -0.201 0.000 0.948 137 G HN 0.806 nan 8.290 nan 0.000 0.486 138 I N 2.382 122.762 120.570 -0.317 0.000 2.354 138 I HA 0.358 5.187 4.170 1.098 0.000 0.286 138 I C -0.559 175.352 176.117 -0.344 0.000 1.007 138 I CA -0.570 60.589 61.300 -0.235 0.000 1.167 138 I CB 0.920 38.801 38.000 -0.199 0.000 1.320 138 I HN 0.420 nan 8.210 nan 0.000 0.458 139 Y N 4.850 125.127 120.300 -0.038 0.000 2.853 139 Y HA 0.697 5.923 4.550 1.126 0.000 0.332 139 Y C 0.227 176.150 175.900 0.039 0.000 1.229 139 Y CA -0.915 57.177 58.100 -0.012 0.000 1.177 139 Y CB 0.924 39.405 38.460 0.035 0.000 1.435 139 Y HN 0.406 nan 8.280 nan 0.000 0.659 140 R N 0.696 121.388 120.500 0.321 0.000 2.604 140 R HA 0.297 5.295 4.340 1.098 0.000 0.270 140 R C -1.417 174.994 176.300 0.184 0.000 1.052 140 R CA -0.861 55.423 56.100 0.307 0.000 0.902 140 R CB 1.650 32.145 30.300 0.324 0.000 1.233 140 R HN 0.638 nan 8.270 nan 0.000 0.455 141 K N 2.217 122.705 120.400 0.147 0.000 2.380 141 K HA -0.002 4.976 4.320 1.098 0.000 0.267 141 K C -0.240 176.398 176.600 0.063 0.000 0.990 141 K CA 0.285 56.617 56.287 0.075 0.000 0.946 141 K CB 0.767 33.300 32.500 0.054 0.000 0.937 141 K HN 0.461 nan 8.250 nan 0.000 0.491 142 K N 0.609 121.030 120.400 0.035 0.000 2.378 142 K HA 0.074 5.052 4.320 1.098 0.000 0.222 142 K C 0.509 177.121 176.600 0.020 0.000 1.178 142 K CA 0.619 56.923 56.287 0.030 0.000 0.827 142 K CB -0.609 31.902 32.500 0.019 0.000 1.412 142 K HN 0.781 nan 8.250 nan 0.000 0.443 143 S N -0.048 115.658 115.700 0.011 0.000 2.906 143 S HA -0.077 5.052 4.470 1.098 0.000 0.254 143 S C 0.875 175.480 174.600 0.009 0.000 1.432 143 S CA 0.990 59.194 58.200 0.007 0.000 0.997 143 S CB -0.282 62.919 63.200 0.002 0.000 0.928 143 S HN 0.296 nan 8.310 nan 0.000 0.553 144 T N -0.427 114.131 114.554 0.005 0.000 2.980 144 T HA 0.151 5.159 4.350 1.098 0.000 0.252 144 T C -0.423 174.279 174.700 0.002 0.000 0.962 144 T CA -0.054 62.048 62.100 0.004 0.000 0.932 144 T CB -0.208 68.662 68.868 0.004 0.000 1.188 144 T HN 0.673 nan 8.240 nan 0.000 0.500 145 D N 2.785 123.185 120.400 0.001 0.000 2.449 145 D HA 0.068 5.366 4.640 1.098 0.000 0.236 145 D C 0.401 176.700 176.300 -0.001 0.000 1.149 145 D CA 0.108 54.108 54.000 -0.001 0.000 0.878 145 D CB 0.780 41.579 40.800 -0.002 0.000 1.198 145 D HN 0.232 nan 8.370 nan 0.000 0.446 146 E N 1.608 121.807 120.200 -0.002 0.000 2.812 146 E HA -0.074 4.935 4.350 1.098 0.000 0.276 146 E C -2.125 174.474 176.600 -0.001 0.000 0.946 146 E CA -0.592 55.806 56.400 -0.003 0.000 0.971 146 E CB 0.286 29.983 29.700 -0.004 0.000 0.960 146 E HN 0.202 nan 8.360 nan 0.000 0.479 147 P HA 0.055 nan 4.420 nan 0.000 0.276 147 P C -1.250 176.053 177.300 0.005 0.000 1.253 147 P CA -0.104 62.998 63.100 0.004 0.000 0.766 147 P CB 0.967 32.670 31.700 0.004 0.000 0.845 148 S N 1.194 116.898 115.700 0.006 0.000 2.705 148 S HA 0.250 5.378 4.470 1.098 0.000 0.280 148 S C 1.299 175.905 174.600 0.010 0.000 1.174 148 S CA -0.642 57.562 58.200 0.007 0.000 0.823 148 S CB 1.242 64.441 63.200 -0.003 0.000 1.162 148 S HN 0.452 nan 8.310 nan 0.000 0.487 149 E N 1.059 121.266 120.200 0.013 0.000 2.197 149 E HA -0.347 4.662 4.350 1.098 0.000 0.205 149 E C 1.639 178.235 176.600 -0.008 0.000 1.029 149 E CA 1.730 58.138 56.400 0.012 0.000 0.828 149 E CB -0.389 29.322 29.700 0.018 0.000 0.737 149 E HN 0.620 nan 8.360 nan 0.000 0.464 150 K N 0.701 121.093 120.400 -0.013 0.000 2.032 150 K HA -0.184 4.795 4.320 1.098 0.000 0.209 150 K C 1.725 178.303 176.600 -0.037 0.000 1.048 150 K CA 1.834 58.106 56.287 -0.026 0.000 0.927 150 K CB -0.125 32.363 32.500 -0.020 0.000 0.712 150 K HN 0.216 nan 8.250 nan 0.000 0.441 151 D N -0.396 119.991 120.400 -0.020 0.000 2.393 151 D HA -0.165 5.133 4.640 1.098 0.000 0.220 151 D C 0.705 176.985 176.300 -0.033 0.000 0.974 151 D CA 1.006 54.995 54.000 -0.017 0.000 0.931 151 D CB 0.197 41.001 40.800 0.007 0.000 0.889 151 D HN 0.318 nan 8.370 nan 0.000 0.512 152 A N -0.223 122.570 122.820 -0.045 0.000 2.603 152 A HA 0.246 5.224 4.320 1.098 0.000 0.277 152 A C 1.406 178.913 177.584 -0.129 0.000 1.158 152 A CA -0.355 51.645 52.037 -0.063 0.000 0.962 152 A CB 0.222 19.241 19.000 0.032 0.000 1.189 152 A HN 0.104 nan 8.150 nan 0.000 0.552 153 L N 0.260 121.403 121.223 -0.133 0.000 2.629 153 L HA 0.133 5.132 4.340 1.098 0.000 0.230 153 L C 0.481 177.241 176.870 -0.183 0.000 1.151 153 L CA 0.143 54.907 54.840 -0.127 0.000 0.924 153 L CB 0.027 42.040 42.059 -0.076 0.000 1.137 153 L HN 0.508 nan 8.230 nan 0.000 0.457 154 Q N 1.562 121.167 119.800 -0.324 0.000 2.394 154 Q HA 0.170 5.169 4.340 1.098 0.000 0.248 154 Q C -2.145 173.617 176.000 -0.396 0.000 0.992 154 Q CA -1.650 53.923 55.803 -0.384 0.000 0.888 154 Q CB 0.471 28.892 28.738 -0.529 0.000 1.257 154 Q HN 0.003 nan 8.270 nan 0.000 0.462 155 P HA 0.047 nan 4.420 nan 0.000 0.288 155 P C 0.051 177.501 177.300 0.250 0.000 1.267 155 P CA -0.244 62.873 63.100 0.030 0.000 0.815 155 P CB 1.000 32.717 31.700 0.028 0.000 0.989 156 G N 2.423 111.422 108.800 0.333 0.000 2.736 156 G HA2 -0.241 4.377 3.960 1.098 0.000 0.206 156 G HA3 -0.241 4.377 3.960 1.098 0.000 0.206 156 G C 1.397 176.464 174.900 0.278 0.000 1.158 156 G CA 0.295 45.613 45.100 0.363 0.000 0.801 156 G HN 0.418 nan 8.290 nan 0.000 0.528 157 R N 0.391 121.024 120.500 0.222 0.000 2.189 157 R HA 0.113 5.111 4.340 1.098 0.000 0.203 157 R C 1.942 178.346 176.300 0.173 0.000 1.012 157 R CA 0.703 56.888 56.100 0.142 0.000 1.015 157 R CB -0.237 30.113 30.300 0.082 0.000 0.938 157 R HN 0.293 nan 8.270 nan 0.000 0.472 158 N N 0.221 119.064 118.700 0.239 0.000 2.424 158 N HA 0.004 5.403 4.740 1.098 0.000 0.178 158 N C 0.017 175.705 175.510 0.297 0.000 1.060 158 N CA 0.052 53.244 53.050 0.237 0.000 0.901 158 N CB 0.282 38.892 38.487 0.204 0.000 0.979 158 N HN 0.155 nan 8.380 nan 0.000 0.451 159 L N 1.267 122.678 121.223 0.314 0.000 2.628 159 L HA -0.108 4.891 4.340 1.098 0.000 0.292 159 L C 1.355 178.228 176.870 0.004 0.000 1.250 159 L CA 0.070 54.861 54.840 -0.082 0.000 0.892 159 L CB 0.656 42.542 42.059 -0.289 0.000 1.138 159 L HN -0.094 nan 8.230 nan 0.000 0.502 160 V N 2.279 122.109 119.914 -0.141 0.000 3.556 160 V HA 0.364 5.143 4.120 1.098 0.000 0.287 160 V C 0.422 176.379 176.094 -0.228 0.000 1.422 160 V CA 0.750 62.984 62.300 -0.109 0.000 1.038 160 V CB 0.671 32.419 31.823 -0.124 0.000 0.850 160 V HN 0.835 nan 8.190 nan 0.000 0.437 161 A N -0.198 122.391 122.820 -0.386 0.000 2.540 161 A HA 0.944 5.922 4.320 1.098 0.000 0.297 161 A C -0.776 176.491 177.584 -0.528 0.000 1.056 161 A CA 0.277 52.074 52.037 -0.400 0.000 0.700 161 A CB 1.713 20.550 19.000 -0.272 0.000 1.280 161 A HN 0.764 nan 8.150 nan 0.000 0.398 162 A N 0.216 122.675 122.820 -0.600 0.000 2.511 162 A HA 1.071 6.050 4.320 1.098 0.000 0.293 162 A C 0.149 177.231 177.584 -0.837 0.000 1.098 162 A CA 0.174 51.761 52.037 -0.750 0.000 0.643 162 A CB 0.432 18.915 19.000 -0.862 0.000 1.302 162 A HN 2.863 nan 8.150 nan 0.000 0.446 163 G N -1.712 106.433 108.800 -1.092 0.000 2.439 163 G HA2 0.693 5.311 3.960 1.098 0.000 0.186 163 G HA3 0.693 5.311 3.960 1.098 0.000 0.186 163 G C -0.981 173.364 174.900 -0.925 0.000 1.260 163 G CA 0.628 45.144 45.100 -0.974 0.000 1.020 163 G HN 2.675 nan 8.290 nan 0.000 0.470 164 Y N -3.019 116.988 120.300 -0.488 0.000 2.963 164 Y HA 0.725 5.919 4.550 1.072 0.000 0.403 164 Y C -0.684 175.146 175.900 -0.117 0.000 1.137 164 Y CA -1.052 56.945 58.100 -0.171 0.000 1.267 164 Y CB 0.287 38.632 38.460 -0.192 0.000 1.553 164 Y HN 2.048 nan 8.280 nan 0.000 0.491 165 A N 1.657 124.534 122.820 0.095 0.000 2.343 165 A HA 0.733 5.712 4.320 1.098 0.000 0.316 165 A C -1.985 175.405 177.584 -0.323 0.000 1.104 165 A CA -0.740 51.164 52.037 -0.222 0.000 0.768 165 A CB 1.436 20.190 19.000 -0.410 0.000 1.213 165 A HN 1.100 nan 8.150 nan 0.000 0.456 166 L N 3.247 124.274 121.223 -0.326 0.000 2.272 166 L HA 0.492 5.491 4.340 1.098 0.000 0.284 166 L C -1.473 175.227 176.870 -0.284 0.000 1.045 166 L CA -0.544 54.129 54.840 -0.278 0.000 0.842 166 L CB -0.285 41.616 42.059 -0.263 0.000 1.224 166 L HN 0.553 nan 8.230 nan 0.000 0.430 167 Y N 5.208 125.512 120.300 0.006 0.000 2.632 167 Y HA 0.547 5.759 4.550 1.104 0.000 0.336 167 Y C 1.086 176.986 175.900 0.001 0.000 1.237 167 Y CA 0.129 58.238 58.100 0.014 0.000 1.595 167 Y CB 0.182 38.655 38.460 0.021 0.000 1.508 167 Y HN 0.705 nan 8.280 nan 0.000 0.480 168 G N 0.118 108.977 108.800 0.098 0.000 3.407 168 G HA2 0.122 4.740 3.960 1.098 0.000 0.187 168 G HA3 0.122 4.740 3.960 1.098 0.000 0.187 168 G C 1.017 175.952 174.900 0.058 0.000 1.262 168 G CA 0.009 45.145 45.100 0.060 0.000 0.808 168 G HN 0.352 nan 8.290 nan 0.000 0.687 169 S N -0.396 115.327 115.700 0.039 0.000 2.419 169 S HA 0.373 5.502 4.470 1.098 0.000 0.233 169 S C 1.001 175.629 174.600 0.046 0.000 1.016 169 S CA 1.339 59.562 58.200 0.038 0.000 0.974 169 S CB -0.295 62.925 63.200 0.034 0.000 0.786 169 S HN 1.357 nan 8.310 nan 0.000 0.492 170 A N -0.182 122.668 122.820 0.050 0.000 2.583 170 A HA 0.763 5.742 4.320 1.098 0.000 0.299 170 A C -0.869 176.759 177.584 0.074 0.000 1.258 170 A CA -0.687 51.387 52.037 0.063 0.000 0.682 170 A CB 0.786 19.818 19.000 0.053 0.000 1.332 170 A HN 0.118 nan 8.150 nan 0.000 0.485 171 T N 1.242 115.852 114.554 0.093 0.000 2.840 171 T HA 0.615 5.624 4.350 1.098 0.000 0.287 171 T C -0.878 173.862 174.700 0.066 0.000 0.991 171 T CA -0.031 62.124 62.100 0.092 0.000 0.964 171 T CB 0.605 69.609 68.868 0.226 0.000 0.954 171 T HN 0.590 nan 8.240 nan 0.000 0.438 172 M N 4.691 124.249 119.600 -0.070 0.000 2.457 172 M HA 0.699 5.838 4.480 1.098 0.000 0.300 172 M C -1.928 174.232 176.300 -0.233 0.000 1.141 172 M CA -1.030 54.209 55.300 -0.102 0.000 0.901 172 M CB 2.091 34.620 32.600 -0.118 0.000 1.687 172 M HN 0.642 nan 8.290 nan 0.000 0.449 173 L N 4.419 125.468 121.223 -0.290 0.000 2.354 173 L HA 0.867 5.866 4.340 1.098 0.000 0.269 173 L C -1.860 174.805 176.870 -0.342 0.000 1.005 173 L CA -0.653 53.952 54.840 -0.391 0.000 0.819 173 L CB 2.217 43.914 42.059 -0.603 0.000 1.311 173 L HN 0.539 nan 8.230 nan 0.000 0.423 174 V N 4.771 124.366 119.914 -0.532 0.000 2.448 174 V HA 0.408 5.187 4.120 1.098 0.000 0.295 174 V C -0.638 175.183 176.094 -0.456 0.000 1.025 174 V CA -0.504 61.497 62.300 -0.498 0.000 0.859 174 V CB 1.497 32.850 31.823 -0.784 0.000 0.988 174 V HN 0.607 nan 8.190 nan 0.000 0.431 175 L N 5.626 126.671 121.223 -0.295 0.000 2.301 175 L HA 0.863 5.861 4.340 1.098 0.000 0.278 175 L C 0.205 176.934 176.870 -0.235 0.000 1.022 175 L CA -0.566 54.103 54.840 -0.285 0.000 0.854 175 L CB 0.589 42.447 42.059 -0.335 0.000 1.226 175 L HN 0.731 nan 8.230 nan 0.000 0.429 176 A N 7.353 130.019 122.820 -0.256 0.000 2.312 176 A HA 0.962 5.940 4.320 1.098 0.000 0.326 176 A C -0.353 177.147 177.584 -0.139 0.000 1.172 176 A CA -0.346 51.619 52.037 -0.120 0.000 0.821 176 A CB 0.834 19.823 19.000 -0.018 0.000 1.166 176 A HN 0.966 nan 8.150 nan 0.000 0.493 177 M N 0.177 119.823 119.600 0.077 0.000 2.918 177 M HA 0.265 5.403 4.480 1.098 0.000 0.272 177 M C -0.942 175.444 176.300 0.143 0.000 1.082 177 M CA -0.702 54.653 55.300 0.092 0.000 0.799 177 M CB 0.227 32.806 32.600 -0.034 0.000 1.659 177 M HN 0.461 nan 8.290 nan 0.000 0.533 178 D N 1.545 122.024 120.400 0.133 0.000 4.269 178 D HA -0.307 4.991 4.640 1.098 0.000 0.343 178 D C 1.859 178.202 176.300 0.071 0.000 1.351 178 D CA 3.405 57.457 54.000 0.088 0.000 1.052 178 D CB -1.084 39.756 40.800 0.067 0.000 0.912 178 D HN 0.882 nan 8.370 nan 0.000 0.642 179 C N -0.756 118.592 119.300 0.080 0.000 2.413 179 C HA 0.334 5.452 4.460 1.098 0.000 0.276 179 C C 1.471 176.505 174.990 0.074 0.000 1.236 179 C CA 1.109 60.177 59.018 0.084 0.000 1.735 179 C CB -1.121 26.694 27.740 0.126 0.000 2.031 179 C HN 0.638 nan 8.230 nan 0.000 0.474 180 G N -1.194 107.651 108.800 0.075 0.000 2.368 180 G HA2 0.422 5.041 3.960 1.098 0.000 0.269 180 G HA3 0.422 5.041 3.960 1.098 0.000 0.269 180 G C -1.723 173.198 174.900 0.035 0.000 1.291 180 G CA 0.140 45.273 45.100 0.055 0.000 0.903 180 G HN 0.631 nan 8.290 nan 0.000 0.483 181 V N 1.927 121.852 119.914 0.018 0.000 2.495 181 V HA 0.720 5.498 4.120 1.098 0.000 0.298 181 V C -0.777 175.306 176.094 -0.018 0.000 1.031 181 V CA -0.874 61.418 62.300 -0.014 0.000 0.871 181 V CB 1.669 33.486 31.823 -0.011 0.000 0.988 181 V HN 0.696 nan 8.190 nan 0.000 0.432 182 N N 2.111 120.788 118.700 -0.039 0.000 2.396 182 N HA 0.516 5.915 4.740 1.098 0.000 0.275 182 N C -1.476 174.039 175.510 0.009 0.000 1.218 182 N CA -0.378 52.652 53.050 -0.032 0.000 0.812 182 N CB 2.185 40.641 38.487 -0.051 0.000 1.592 182 N HN 0.541 nan 8.380 nan 0.000 0.480 183 C N 1.149 120.426 119.300 -0.038 0.000 2.411 183 C HA 0.670 5.788 4.460 1.098 0.000 0.330 183 C C -0.539 174.425 174.990 -0.042 0.000 1.224 183 C CA -0.662 58.372 59.018 0.026 0.000 1.770 183 C CB -0.634 27.120 27.740 0.022 0.000 2.297 183 C HN 0.544 nan 8.230 nan 0.000 0.507 184 F N 2.220 122.110 119.950 -0.102 0.000 2.495 184 F HA 0.616 5.796 4.527 1.089 0.000 0.327 184 F C 0.188 176.021 175.800 0.055 0.000 1.103 184 F CA -0.943 57.050 58.000 -0.012 0.000 0.949 184 F CB 1.432 40.416 39.000 -0.027 0.000 1.142 184 F HN 0.365 nan 8.300 nan 0.000 0.457 185 M N 3.659 123.413 119.600 0.257 0.000 2.209 185 M HA 0.429 5.568 4.480 1.098 0.000 0.355 185 M C -1.222 175.277 176.300 0.332 0.000 1.171 185 M CA -0.993 54.446 55.300 0.232 0.000 1.069 185 M CB 1.050 33.724 32.600 0.122 0.000 1.622 185 M HN 0.451 nan 8.290 nan 0.000 0.459 186 L N 5.631 127.059 121.223 0.342 0.000 2.401 186 L HA 0.252 5.251 4.340 1.098 0.000 0.283 186 L C -0.452 176.458 176.870 0.066 0.000 1.151 186 L CA 0.330 55.298 54.840 0.212 0.000 0.942 186 L CB -0.622 41.613 42.059 0.293 0.000 1.283 186 L HN 0.592 nan 8.230 nan 0.000 0.442 187 D N 6.953 127.366 120.400 0.022 0.000 2.357 187 D HA 0.041 5.340 4.640 1.098 0.000 0.265 187 D C -1.536 174.749 176.300 -0.025 0.000 1.334 187 D CA -1.354 52.651 54.000 0.008 0.000 0.984 187 D CB 1.173 41.975 40.800 0.004 0.000 1.077 187 D HN 0.413 nan 8.370 nan 0.000 0.514 188 P HA -0.071 nan 4.420 nan 0.000 0.236 188 P C 0.549 177.837 177.300 -0.020 0.000 1.172 188 P CA 0.348 63.440 63.100 -0.015 0.000 0.759 188 P CB 0.235 31.940 31.700 0.010 0.000 0.843 189 A N 0.156 122.965 122.820 -0.018 0.000 2.303 189 A HA 0.243 5.221 4.320 1.098 0.000 0.217 189 A C 1.567 179.137 177.584 -0.023 0.000 1.205 189 A CA 0.074 52.102 52.037 -0.015 0.000 0.875 189 A CB -0.463 18.533 19.000 -0.006 0.000 0.910 189 A HN 0.365 nan 8.150 nan 0.000 0.501 190 I N -6.065 114.482 120.570 -0.038 0.000 3.511 190 I HA 0.417 5.245 4.170 1.098 0.000 0.321 190 I C 0.662 176.732 176.117 -0.078 0.000 1.459 190 I CA -0.110 61.163 61.300 -0.044 0.000 0.946 190 I CB -0.097 37.885 38.000 -0.030 0.000 1.655 190 I HN 0.140 nan 8.210 nan 0.000 0.645 191 G N 2.029 110.765 108.800 -0.106 0.000 2.332 191 G HA2 -0.273 4.346 3.960 1.098 0.000 0.277 191 G HA3 -0.273 4.346 3.960 1.098 0.000 0.277 191 G C -0.290 174.457 174.900 -0.254 0.000 0.884 191 G CA 1.122 46.114 45.100 -0.180 0.000 1.251 191 G HN 0.747 nan 8.290 nan 0.000 0.462 192 E N -1.052 118.974 120.200 -0.289 0.000 2.366 192 E HA 0.699 5.707 4.350 1.098 0.000 0.278 192 E C -0.963 175.483 176.600 -0.255 0.000 0.923 192 E CA -0.933 55.312 56.400 -0.259 0.000 0.761 192 E CB 0.887 30.543 29.700 -0.073 0.000 1.231 192 E HN 0.048 nan 8.360 nan 0.000 0.443 193 F N 2.971 122.983 119.950 0.103 0.000 2.361 193 F HA 0.461 5.654 4.527 1.110 0.000 0.364 193 F C -0.369 175.639 175.800 0.347 0.000 1.117 193 F CA -0.713 57.398 58.000 0.185 0.000 1.071 193 F CB 0.537 39.611 39.000 0.124 0.000 1.188 193 F HN 0.256 nan 8.300 nan 0.000 0.464 194 I N 4.313 125.134 120.570 0.418 0.000 2.359 194 I HA 0.264 5.093 4.170 1.098 0.000 0.294 194 I C -0.256 175.836 176.117 -0.042 0.000 0.987 194 I CA -0.923 60.521 61.300 0.239 0.000 1.225 194 I CB 1.416 39.484 38.000 0.112 0.000 1.366 194 I HN 0.424 nan 8.210 nan 0.000 0.466 195 L N 7.722 128.632 121.223 -0.522 0.000 2.562 195 L HA 0.152 5.150 4.340 1.098 0.000 0.271 195 L C 0.966 177.606 176.870 -0.382 0.000 1.167 195 L CA 0.307 54.508 54.840 -1.065 0.000 0.917 195 L CB 0.635 42.092 42.059 -1.004 0.000 1.187 195 L HN 0.640 nan 8.230 nan 0.000 0.482 196 V N 1.224 120.978 119.914 -0.267 0.000 3.125 196 V HA 0.324 5.103 4.120 1.098 0.000 0.249 196 V C 0.344 176.385 176.094 -0.088 0.000 1.113 196 V CA 0.697 62.929 62.300 -0.113 0.000 1.106 196 V CB -0.019 31.777 31.823 -0.045 0.000 0.768 196 V HN 0.927 nan 8.190 nan 0.000 0.468 197 D N 0.608 120.942 120.400 -0.109 0.000 2.879 197 D HA 0.373 5.672 4.640 1.098 0.000 0.236 197 D C -1.119 175.144 176.300 -0.060 0.000 1.171 197 D CA -0.425 53.540 54.000 -0.059 0.000 0.868 197 D CB 2.347 43.130 40.800 -0.029 0.000 1.598 197 D HN 0.255 nan 8.370 nan 0.000 0.497 198 K N 1.709 122.096 120.400 -0.022 0.000 2.172 198 K HA 0.166 5.144 4.320 1.098 0.000 0.276 198 K C -0.585 176.029 176.600 0.024 0.000 1.013 198 K CA -0.595 55.700 56.287 0.014 0.000 0.913 198 K CB 0.930 33.445 32.500 0.026 0.000 1.055 198 K HN 0.398 nan 8.250 nan 0.000 0.461 199 D N 1.468 121.896 120.400 0.046 0.000 2.982 199 D HA -0.163 5.135 4.640 1.098 0.000 0.207 199 D C -0.604 175.707 176.300 0.019 0.000 1.258 199 D CA 0.467 54.491 54.000 0.040 0.000 0.758 199 D CB -0.489 40.341 40.800 0.050 0.000 0.886 199 D HN 0.128 nan 8.370 nan 0.000 0.389 200 V N 2.194 122.113 119.914 0.008 0.000 2.834 200 V HA 0.388 5.166 4.120 1.098 0.000 0.301 200 V C 0.943 177.039 176.094 0.002 0.000 1.066 200 V CA -0.018 62.283 62.300 0.002 0.000 1.052 200 V CB 1.675 33.494 31.823 -0.007 0.000 1.021 200 V HN 0.186 nan 8.190 nan 0.000 0.480 201 K N 2.767 123.168 120.400 0.002 0.000 2.482 201 K HA 0.581 5.560 4.320 1.098 0.000 0.257 201 K C -0.510 176.090 176.600 0.000 0.000 0.969 201 K CA -0.804 55.483 56.287 0.001 0.000 0.842 201 K CB 3.108 35.611 32.500 0.005 0.000 1.359 201 K HN 0.590 nan 8.250 nan 0.000 0.441 202 I N 0.766 121.336 120.570 -0.000 0.000 3.432 202 I HA 0.165 4.993 4.170 1.098 0.000 0.291 202 I C -0.132 175.993 176.117 0.013 0.000 1.127 202 I CA -0.400 60.901 61.300 0.001 0.000 0.962 202 I CB 0.861 38.861 38.000 -0.001 0.000 1.550 202 I HN 0.457 nan 8.210 nan 0.000 0.736 203 K N 1.446 121.857 120.400 0.018 0.000 2.090 203 K HA 0.164 5.143 4.320 1.098 0.000 0.250 203 K C 0.552 177.168 176.600 0.027 0.000 1.004 203 K CA -0.525 55.776 56.287 0.022 0.000 0.919 203 K CB 1.300 33.813 32.500 0.022 0.000 1.045 203 K HN 0.413 nan 8.250 nan 0.000 0.471 204 K N 1.360 121.779 120.400 0.032 0.000 1.973 204 K HA -0.117 4.861 4.320 1.098 0.000 0.210 204 K C 0.188 176.821 176.600 0.056 0.000 1.045 204 K CA 1.541 57.853 56.287 0.041 0.000 0.937 204 K CB 0.171 32.694 32.500 0.039 0.000 0.721 204 K HN 0.313 nan 8.250 nan 0.000 0.438 205 K N 0.622 121.059 120.400 0.061 0.000 2.575 205 K HA 0.209 5.187 4.320 1.098 0.000 0.236 205 K C -0.236 176.394 176.600 0.050 0.000 0.976 205 K CA -0.545 55.796 56.287 0.090 0.000 0.985 205 K CB 1.325 33.900 32.500 0.125 0.000 1.198 205 K HN 0.295 nan 8.250 nan 0.000 0.464 206 G N 2.273 111.068 108.800 -0.008 0.000 2.479 206 G HA2 0.064 4.682 3.960 1.098 0.000 0.275 206 G HA3 0.064 4.682 3.960 1.098 0.000 0.275 206 G C -0.401 174.244 174.900 -0.424 0.000 1.421 206 G CA -0.289 44.734 45.100 -0.129 0.000 1.059 206 G HN 0.642 nan 8.290 nan 0.000 0.535 207 K N -0.644 119.370 120.400 -0.644 0.000 3.365 207 K HA 0.434 5.412 4.320 1.098 0.000 0.187 207 K C -0.909 175.249 176.600 -0.737 0.000 1.062 207 K CA 0.012 55.553 56.287 -1.244 0.000 0.882 207 K CB 0.630 32.918 32.500 -0.354 0.000 0.750 207 K HN 0.294 nan 8.250 nan 0.000 0.479 208 I N 1.053 121.287 120.570 -0.559 0.000 2.842 208 I HA 0.382 5.211 4.170 1.098 0.000 0.297 208 I C -1.851 174.308 176.117 0.069 0.000 1.380 208 I CA -1.169 60.052 61.300 -0.132 0.000 1.018 208 I CB 2.043 39.986 38.000 -0.095 0.000 1.311 208 I HN 0.165 nan 8.210 nan 0.000 0.439 209 Y N 3.511 123.814 120.300 0.005 0.000 2.492 209 Y HA 0.830 6.037 4.550 1.096 0.000 0.346 209 Y C -0.945 174.923 175.900 -0.053 0.000 0.997 209 Y CA -1.219 56.888 58.100 0.013 0.000 1.025 209 Y CB 1.703 40.215 38.460 0.086 0.000 1.263 209 Y HN 0.352 nan 8.280 nan 0.000 0.454 210 S N 5.029 120.650 115.700 -0.132 0.000 2.540 210 S HA 0.912 6.041 4.470 1.098 0.000 0.275 210 S C -1.537 172.686 174.600 -0.629 0.000 1.123 210 S CA -0.510 57.497 58.200 -0.321 0.000 0.907 210 S CB 0.873 63.978 63.200 -0.159 0.000 1.081 210 S HN 1.480 nan 8.310 nan 0.000 0.476 211 L N 1.553 122.247 121.223 -0.882 0.000 3.076 211 L HA 0.502 5.500 4.340 1.098 0.000 0.240 211 L C -1.491 174.691 176.870 -1.147 0.000 0.982 211 L CA -1.071 53.072 54.840 -1.162 0.000 1.030 211 L CB 1.099 42.795 42.059 -0.604 0.000 1.560 211 L HN 0.595 nan 8.230 nan 0.000 0.432 212 N N 2.158 120.113 118.700 -1.242 0.000 2.400 212 N HA 0.034 5.433 4.740 1.098 0.000 0.278 212 N C 0.096 175.316 175.510 -0.482 0.000 1.247 212 N CA 0.365 53.049 53.050 -0.609 0.000 0.970 212 N CB 0.458 38.627 38.487 -0.531 0.000 1.312 212 N HN 0.730 nan 8.380 nan 0.000 0.488 213 E N 1.583 121.628 120.200 -0.257 0.000 2.301 213 E HA 0.029 5.038 4.350 1.098 0.000 0.195 213 E C 1.043 177.531 176.600 -0.187 0.000 1.171 213 E CA -0.227 56.079 56.400 -0.156 0.000 1.142 213 E CB 0.103 29.805 29.700 0.002 0.000 1.218 213 E HN 0.667 nan 8.360 nan 0.000 0.448 214 G N -0.316 108.301 108.800 -0.305 0.000 2.673 214 G HA2 -0.092 4.526 3.960 1.098 0.000 0.208 214 G HA3 -0.092 4.526 3.960 1.098 0.000 0.208 214 G C 0.849 175.716 174.900 -0.055 0.000 1.128 214 G CA -0.173 44.823 45.100 -0.173 0.000 0.805 214 G HN 0.331 nan 8.290 nan 0.000 0.526 215 Y N 1.351 121.417 120.300 -0.390 0.000 2.676 215 Y HA 0.357 5.565 4.550 1.097 0.000 0.331 215 Y C 2.361 177.818 175.900 -0.738 0.000 1.128 215 Y CA -0.503 57.323 58.100 -0.457 0.000 1.360 215 Y CB 0.385 38.580 38.460 -0.442 0.000 1.176 215 Y HN 0.256 nan 8.280 nan 0.000 0.518 216 A N 0.741 123.313 122.820 -0.414 0.000 2.019 216 A HA -0.197 4.781 4.320 1.098 0.000 0.219 216 A C 2.013 179.571 177.584 -0.044 0.000 1.164 216 A CA 1.169 53.046 52.037 -0.267 0.000 0.644 216 A CB -0.213 18.783 19.000 -0.006 0.000 0.805 216 A HN 0.407 nan 8.150 nan 0.000 0.449 217 K N -0.636 119.733 120.400 -0.052 0.000 2.504 217 K HA 0.005 4.984 4.320 1.098 0.000 0.199 217 K C -0.282 176.317 176.600 -0.003 0.000 1.028 217 K CA 0.548 56.834 56.287 -0.001 0.000 1.164 217 K CB 0.078 32.574 32.500 -0.005 0.000 0.877 217 K HN 0.362 nan 8.250 nan 0.000 0.508 218 D N -0.839 119.556 120.400 -0.008 0.000 2.490 218 D HA 0.021 5.320 4.640 1.098 0.000 0.246 218 D C -0.149 176.233 176.300 0.138 0.000 1.196 218 D CA -0.176 53.835 54.000 0.018 0.000 0.812 218 D CB 0.323 41.090 40.800 -0.056 0.000 1.191 218 D HN -0.024 nan 8.370 nan 0.000 0.531 219 F N 2.643 122.612 119.950 0.032 0.000 2.628 219 F HA 0.061 5.246 4.527 1.097 0.000 0.346 219 F C 1.089 176.899 175.800 0.017 0.000 1.188 219 F CA -0.384 57.628 58.000 0.021 0.000 1.376 219 F CB 0.301 39.306 39.000 0.008 0.000 1.104 219 F HN -0.126 nan 8.300 nan 0.000 0.616 220 D N 4.125 124.644 120.400 0.198 0.000 2.278 220 D HA 0.322 5.621 4.640 1.098 0.000 0.245 220 D C -1.864 174.441 176.300 0.008 0.000 1.052 220 D CA -2.099 51.952 54.000 0.085 0.000 0.834 220 D CB 1.859 42.712 40.800 0.088 0.000 1.194 220 D HN 0.088 nan 8.370 nan 0.000 0.481 221 P HA -0.377 nan 4.420 nan 0.000 0.222 221 P C 1.287 178.590 177.300 0.004 0.000 1.159 221 P CA 2.506 65.535 63.100 -0.118 0.000 0.920 221 P CB -0.173 31.342 31.700 -0.309 0.000 0.793 222 A N -1.019 121.893 122.820 0.153 0.000 2.117 222 A HA -0.185 4.793 4.320 1.098 0.000 0.224 222 A C 2.374 180.094 177.584 0.226 0.000 1.167 222 A CA 2.479 54.709 52.037 0.322 0.000 0.664 222 A CB -1.399 17.780 19.000 0.298 0.000 0.811 222 A HN 0.247 nan 8.150 nan 0.000 0.470 223 V N -2.370 117.572 119.914 0.048 0.000 3.212 223 V HA -0.049 4.730 4.120 1.098 0.000 0.244 223 V C 2.250 178.266 176.094 -0.131 0.000 1.151 223 V CA 1.583 63.819 62.300 -0.106 0.000 1.119 223 V CB -0.361 31.153 31.823 -0.516 0.000 0.838 223 V HN 0.483 nan 8.190 nan 0.000 0.470 224 T N -0.129 114.365 114.554 -0.100 0.000 3.098 224 T HA -0.132 4.876 4.350 1.098 0.000 0.266 224 T C 1.599 176.315 174.700 0.025 0.000 1.145 224 T CA 1.295 63.376 62.100 -0.032 0.000 1.092 224 T CB 0.031 68.903 68.868 0.006 0.000 0.908 224 T HN 0.520 nan 8.240 nan 0.000 0.526 225 E N -0.381 119.872 120.200 0.088 0.000 2.110 225 E HA 0.018 5.026 4.350 1.098 0.000 0.193 225 E C 1.682 178.334 176.600 0.087 0.000 0.950 225 E CA 0.038 56.512 56.400 0.123 0.000 0.840 225 E CB -0.075 29.773 29.700 0.247 0.000 0.809 225 E HN 0.506 nan 8.360 nan 0.000 0.465 226 Y N 1.168 121.486 120.300 0.030 0.000 2.283 226 Y HA -0.275 4.935 4.550 1.100 0.000 0.285 226 Y C 1.845 177.674 175.900 -0.119 0.000 1.176 226 Y CA 1.171 59.270 58.100 -0.001 0.000 1.229 226 Y CB 0.132 38.636 38.460 0.074 0.000 0.975 226 Y HN 0.118 nan 8.280 nan 0.000 0.537 227 I N 0.002 120.556 120.570 -0.028 0.000 2.206 227 I HA -0.239 4.589 4.170 1.098 0.000 0.239 227 I C 2.168 178.152 176.117 -0.220 0.000 1.078 227 I CA 1.310 62.510 61.300 -0.166 0.000 1.367 227 I CB -1.465 36.477 38.000 -0.096 0.000 1.078 227 I HN 0.287 nan 8.210 nan 0.000 0.413 228 Q N 0.560 120.302 119.800 -0.098 0.000 2.439 228 Q HA -0.127 4.871 4.340 1.098 0.000 0.211 228 Q C 1.433 177.389 176.000 -0.073 0.000 0.978 228 Q CA 0.670 56.452 55.803 -0.034 0.000 0.897 228 Q CB -0.066 28.711 28.738 0.064 0.000 0.956 228 Q HN 0.406 nan 8.270 nan 0.000 0.483 229 R N 0.301 120.695 120.500 -0.177 0.000 2.391 229 R HA 0.069 5.067 4.340 1.098 0.000 0.249 229 R C 0.795 176.852 176.300 -0.404 0.000 0.957 229 R CA 0.175 56.126 56.100 -0.248 0.000 1.093 229 R CB 0.498 30.637 30.300 -0.269 0.000 1.156 229 R HN 0.082 nan 8.270 nan 0.000 0.526 230 K N -0.308 119.839 120.400 -0.422 0.000 2.585 230 K HA 0.191 5.170 4.320 1.098 0.000 0.198 230 K C 1.565 177.935 176.600 -0.383 0.000 1.403 230 K CA 0.235 56.227 56.287 -0.491 0.000 1.021 230 K CB 0.211 32.359 32.500 -0.586 0.000 1.558 230 K HN -0.051 nan 8.250 nan 0.000 0.524 231 K N 0.371 120.514 120.400 -0.428 0.000 2.148 231 K HA 0.045 5.024 4.320 1.098 0.000 0.204 231 K C -0.011 176.278 176.600 -0.518 0.000 1.050 231 K CA 1.049 57.029 56.287 -0.513 0.000 0.942 231 K CB 0.019 32.085 32.500 -0.723 0.000 0.724 231 K HN -0.033 nan 8.250 nan 0.000 0.446 232 F N 1.653 121.523 119.950 -0.133 0.000 2.584 232 F HA 0.247 5.433 4.527 1.099 0.000 0.328 232 F C -2.322 173.400 175.800 -0.129 0.000 1.407 232 F CA -3.493 54.444 58.000 -0.105 0.000 1.145 232 F CB 0.371 39.325 39.000 -0.076 0.000 1.440 232 F HN -0.137 nan 8.300 nan 0.000 0.580 233 P HA 0.012 nan 4.420 nan 0.000 0.265 233 P C -1.798 175.477 177.300 -0.040 0.000 1.187 233 P CA -0.711 62.332 63.100 -0.095 0.000 0.766 233 P CB 0.964 32.569 31.700 -0.158 0.000 0.820 234 P HA -0.104 nan 4.420 nan 0.000 0.228 234 P C 0.228 177.507 177.300 -0.036 0.000 1.151 234 P CA 1.319 64.395 63.100 -0.040 0.000 0.770 234 P CB 0.171 31.845 31.700 -0.045 0.000 0.786 235 D N -1.068 119.307 120.400 -0.042 0.000 3.010 235 D HA 0.021 5.320 4.640 1.098 0.000 0.347 235 D C -0.030 176.255 176.300 -0.026 0.000 1.340 235 D CA -0.924 53.056 54.000 -0.032 0.000 0.858 235 D CB -1.081 39.700 40.800 -0.032 0.000 1.111 235 D HN -0.146 nan 8.370 nan 0.000 0.482 236 N N 1.178 119.866 118.700 -0.019 0.000 2.675 236 N HA -0.192 5.206 4.740 1.098 0.000 0.252 236 N C -0.670 174.835 175.510 -0.009 0.000 1.008 236 N CA 1.044 54.089 53.050 -0.008 0.000 0.779 236 N CB -0.571 37.912 38.487 -0.007 0.000 0.954 236 N HN 0.576 nan 8.380 nan 0.000 0.541 237 S N -1.083 114.603 115.700 -0.023 0.000 2.451 237 S HA 0.689 5.818 4.470 1.098 0.000 0.301 237 S C 0.467 175.051 174.600 -0.027 0.000 1.116 237 S CA -0.375 57.810 58.200 -0.024 0.000 1.093 237 S CB 2.213 65.391 63.200 -0.037 0.000 1.017 237 S HN 0.450 nan 8.310 nan 0.000 0.482 238 A N 3.923 126.743 122.820 -0.000 0.000 2.611 238 A HA 0.240 5.219 4.320 1.098 0.000 0.239 238 A C -2.158 175.424 177.584 -0.004 0.000 0.995 238 A CA -0.110 51.937 52.037 0.016 0.000 0.813 238 A CB -1.188 17.837 19.000 0.042 0.000 0.880 238 A HN 0.719 nan 8.150 nan 0.000 0.481 239 P HA 0.345 nan 4.420 nan 0.000 0.278 239 P C 0.092 177.462 177.300 0.116 0.000 1.238 239 P CA -0.388 62.696 63.100 -0.026 0.000 0.794 239 P CB 0.343 32.021 31.700 -0.036 0.000 0.955 240 Y N 1.109 121.423 120.300 0.023 0.000 3.033 240 Y HA 0.408 5.617 4.550 1.099 0.000 0.525 240 Y C 1.736 177.715 175.900 0.131 0.000 1.426 240 Y CA 0.365 58.520 58.100 0.091 0.000 2.227 240 Y CB -0.878 37.675 38.460 0.155 0.000 1.775 240 Y HN 0.478 nan 8.280 nan 0.000 0.675 241 G N -1.541 107.477 108.800 0.364 0.000 2.766 241 G HA2 0.589 5.208 3.960 1.098 0.000 0.297 241 G HA3 0.589 5.208 3.960 1.098 0.000 0.297 241 G C -1.019 173.779 174.900 -0.170 0.000 1.431 241 G CA -0.159 45.024 45.100 0.138 0.000 1.042 241 G HN 0.657 nan 8.290 nan 0.000 0.542 242 A N 1.603 124.208 122.820 -0.357 0.000 2.398 242 A HA 0.955 5.934 4.320 1.098 0.000 0.264 242 A C 0.600 177.916 177.584 -0.447 0.000 1.564 242 A CA 0.059 51.570 52.037 -0.878 0.000 0.828 242 A CB 0.304 19.065 19.000 -0.397 0.000 1.444 242 A HN 1.225 nan 8.150 nan 0.000 0.565 243 R N -3.293 117.030 120.500 -0.295 0.000 8.641 243 R HA -0.048 4.951 4.340 1.098 0.000 0.246 243 R C -2.152 174.145 176.300 -0.004 0.000 0.815 243 R CA -0.183 55.851 56.100 -0.110 0.000 2.103 243 R CB -1.499 28.754 30.300 -0.078 0.000 1.123 243 R HN 1.275 nan 8.270 nan 0.000 1.026 244 Y N 2.668 122.898 120.300 -0.116 0.000 2.713 244 Y HA 0.218 5.425 4.550 1.095 0.000 0.276 244 Y C 0.750 176.627 175.900 -0.039 0.000 1.047 244 Y CA -0.310 57.736 58.100 -0.090 0.000 1.215 244 Y CB 0.087 38.459 38.460 -0.146 0.000 1.134 244 Y HN 0.356 nan 8.280 nan 0.000 0.577 245 V N 1.784 121.625 119.914 -0.121 0.000 2.402 245 V HA -0.352 4.427 4.120 1.098 0.000 0.264 245 V C 2.096 177.973 176.094 -0.362 0.000 1.112 245 V CA 2.786 64.977 62.300 -0.181 0.000 1.110 245 V CB -1.314 30.470 31.823 -0.066 0.000 0.689 245 V HN 1.192 nan 8.190 nan 0.000 0.459 246 G N -1.242 107.127 108.800 -0.719 0.000 2.490 246 G HA2 -0.299 4.319 3.960 1.098 0.000 0.214 246 G HA3 -0.299 4.319 3.960 1.098 0.000 0.214 246 G C 0.571 175.339 174.900 -0.221 0.000 1.151 246 G CA 0.363 45.039 45.100 -0.705 0.000 0.684 246 G HN 0.918 nan 8.290 nan 0.000 0.518 247 S N 1.470 117.102 115.700 -0.112 0.000 2.416 247 S HA 0.591 5.720 4.470 1.098 0.000 0.287 247 S C 1.559 176.176 174.600 0.028 0.000 1.139 247 S CA 0.653 58.842 58.200 -0.020 0.000 1.058 247 S CB 0.404 63.591 63.200 -0.022 0.000 0.967 247 S HN 0.525 nan 8.310 nan 0.000 0.495 248 M N 5.724 125.376 119.600 0.087 0.000 3.424 248 M HA -0.193 4.945 4.480 1.098 0.000 0.284 248 M C 1.663 177.936 176.300 -0.046 0.000 1.045 248 M CA 2.783 58.137 55.300 0.089 0.000 1.057 248 M CB -0.979 31.624 32.600 0.004 0.000 1.202 248 M HN 0.608 nan 8.290 nan 0.000 0.584 249 V N 0.901 120.725 119.914 -0.149 0.000 2.310 249 V HA -0.440 4.339 4.120 1.098 0.000 0.263 249 V C 2.562 178.543 176.094 -0.188 0.000 1.108 249 V CA 2.659 64.793 62.300 -0.277 0.000 1.104 249 V CB -2.021 29.663 31.823 -0.232 0.000 0.736 249 V HN 0.785 nan 8.190 nan 0.000 0.456 250 A N -0.631 122.144 122.820 -0.075 0.000 1.841 250 A HA -0.234 4.745 4.320 1.098 0.000 0.214 250 A C 2.027 179.631 177.584 0.033 0.000 1.195 250 A CA 1.930 53.957 52.037 -0.018 0.000 0.611 250 A CB -0.681 18.314 19.000 -0.007 0.000 0.835 250 A HN 0.597 nan 8.150 nan 0.000 0.443 251 D N -0.012 120.429 120.400 0.068 0.000 2.108 251 D HA -0.154 5.145 4.640 1.098 0.000 0.190 251 D C 2.137 178.504 176.300 0.112 0.000 0.995 251 D CA 1.880 55.974 54.000 0.156 0.000 0.834 251 D CB -0.802 40.220 40.800 0.370 0.000 0.967 251 D HN 0.163 nan 8.370 nan 0.000 0.446 252 V N 0.987 120.906 119.914 0.008 0.000 2.317 252 V HA -0.312 4.466 4.120 1.098 0.000 0.251 252 V C 2.339 178.405 176.094 -0.047 0.000 1.065 252 V CA 2.092 64.331 62.300 -0.102 0.000 1.049 252 V CB -0.724 30.919 31.823 -0.300 0.000 0.651 252 V HN 0.263 nan 8.190 nan 0.000 0.450 253 H N 0.647 119.641 119.070 -0.126 0.000 2.267 253 H HA -0.201 5.009 4.556 1.090 0.000 0.297 253 H C 2.528 177.801 175.328 -0.091 0.000 1.080 253 H CA 2.540 58.545 56.048 -0.072 0.000 1.278 253 H CB -0.287 29.441 29.762 -0.057 0.000 1.365 253 H HN 0.236 nan 8.280 nan 0.000 0.489 254 R N -0.132 120.294 120.500 -0.123 0.000 2.096 254 R HA -0.163 4.836 4.340 1.098 0.000 0.240 254 R C 1.918 178.103 176.300 -0.193 0.000 1.139 254 R CA 2.136 58.088 56.100 -0.248 0.000 0.952 254 R CB -0.953 29.289 30.300 -0.096 0.000 0.854 254 R HN 0.412 nan 8.270 nan 0.000 0.436 255 T N 1.836 116.346 114.554 -0.073 0.000 2.760 255 T HA -0.182 4.827 4.350 1.098 0.000 0.269 255 T C 1.684 176.340 174.700 -0.074 0.000 1.047 255 T CA 1.531 63.615 62.100 -0.026 0.000 1.139 255 T CB -0.181 68.709 68.868 0.036 0.000 0.855 255 T HN 0.241 nan 8.240 nan 0.000 0.471 256 L N 0.614 121.739 121.223 -0.164 0.000 2.013 256 L HA 0.056 5.054 4.340 1.098 0.000 0.204 256 L C 2.458 179.207 176.870 -0.201 0.000 1.081 256 L CA 1.276 56.013 54.840 -0.172 0.000 0.751 256 L CB -0.849 41.085 42.059 -0.210 0.000 0.901 256 L HN 0.008 nan 8.230 nan 0.000 0.440 257 V N -0.277 119.403 119.914 -0.390 0.000 2.236 257 V HA -0.426 4.353 4.120 1.098 0.000 0.255 257 V C 2.251 178.314 176.094 -0.052 0.000 1.068 257 V CA 2.740 64.846 62.300 -0.325 0.000 1.044 257 V CB -1.056 30.393 31.823 -0.623 0.000 0.653 257 V HN 0.568 nan 8.190 nan 0.000 0.448 258 Y N -0.176 120.069 120.300 -0.092 0.000 2.510 258 Y HA 0.439 5.650 4.550 1.101 0.000 0.273 258 Y C 1.448 177.309 175.900 -0.066 0.000 1.119 258 Y CA -0.030 58.031 58.100 -0.065 0.000 1.286 258 Y CB 0.328 38.753 38.460 -0.058 0.000 1.061 258 Y HN 0.499 nan 8.280 nan 0.000 0.542 259 G N 0.331 109.170 108.800 0.065 0.000 2.716 259 G HA2 0.220 4.839 3.960 1.098 0.000 0.686 259 G HA3 0.220 4.839 3.960 1.098 0.000 0.686 259 G C -0.123 174.775 174.900 -0.004 0.000 1.337 259 G CA -0.522 44.591 45.100 0.021 0.000 0.829 259 G HN 0.829 nan 8.290 nan 0.000 0.599 260 G N -0.199 108.596 108.800 -0.009 0.000 2.439 260 G HA2 0.572 5.191 3.960 1.098 0.000 0.186 260 G HA3 0.572 5.191 3.960 1.098 0.000 0.186 260 G C -1.010 173.915 174.900 0.041 0.000 1.260 260 G CA 0.107 45.189 45.100 -0.029 0.000 1.020 260 G HN 2.285 nan 8.290 nan 0.000 0.470 261 I N 0.114 120.727 120.570 0.071 0.000 2.627 261 I HA 0.669 5.497 4.170 1.098 0.000 0.288 261 I C -1.850 174.322 176.117 0.093 0.000 1.202 261 I CA -0.910 60.444 61.300 0.091 0.000 1.050 261 I CB 1.597 39.658 38.000 0.101 0.000 1.264 261 I HN 0.665 nan 8.210 nan 0.000 0.429 262 F N 8.518 128.432 119.950 -0.062 0.000 2.425 262 F HA 0.772 5.968 4.527 1.115 0.000 0.331 262 F C -1.643 174.068 175.800 -0.148 0.000 1.085 262 F CA -0.473 57.482 58.000 -0.076 0.000 1.028 262 F CB 1.347 40.331 39.000 -0.027 0.000 1.177 262 F HN 0.326 nan 8.300 nan 0.000 0.487 263 L N 6.421 127.297 121.223 -0.578 0.000 2.455 263 L HA 0.344 5.342 4.340 1.098 0.000 0.264 263 L C -1.560 174.996 176.870 -0.524 0.000 0.968 263 L CA -0.745 53.861 54.840 -0.390 0.000 0.827 263 L CB 1.605 43.329 42.059 -0.558 0.000 1.317 263 L HN 0.613 nan 8.230 nan 0.000 0.407 264 Y N 3.716 123.957 120.300 -0.098 0.000 2.569 264 Y HA 0.416 5.624 4.550 1.096 0.000 0.310 264 Y C -2.620 173.322 175.900 0.069 0.000 1.021 264 Y CA -2.131 55.967 58.100 -0.003 0.000 1.152 264 Y CB 0.891 39.514 38.460 0.271 0.000 1.140 264 Y HN 0.417 nan 8.280 nan 0.000 0.621 265 P HA 0.252 nan 4.420 nan 0.000 0.274 265 P C 0.179 177.607 177.300 0.215 0.000 1.260 265 P CA 0.001 63.180 63.100 0.131 0.000 0.793 265 P CB 1.234 32.927 31.700 -0.011 0.000 1.048 266 A N 1.121 124.037 122.820 0.160 0.000 2.261 266 A HA 0.316 5.294 4.320 1.098 0.000 0.275 266 A C 0.815 178.517 177.584 0.197 0.000 1.246 266 A CA 0.886 53.021 52.037 0.163 0.000 0.810 266 A CB -0.639 18.429 19.000 0.114 0.000 1.168 266 A HN 0.901 nan 8.150 nan 0.000 0.506 267 N N -2.448 116.345 118.700 0.155 0.000 2.556 267 N HA 0.039 5.437 4.740 1.098 0.000 0.322 267 N C -0.163 175.395 175.510 0.080 0.000 1.326 267 N CA 0.360 53.497 53.050 0.145 0.000 1.725 267 N CB 0.243 38.818 38.487 0.148 0.000 1.235 267 N HN 0.531 nan 8.380 nan 0.000 1.546 268 K N -0.410 120.013 120.400 0.038 0.000 2.609 268 K HA 0.337 5.316 4.320 1.098 0.000 0.195 268 K C 0.493 177.085 176.600 -0.013 0.000 1.144 268 K CA -0.100 56.191 56.287 0.006 0.000 1.084 268 K CB 0.777 33.266 32.500 -0.019 0.000 0.877 268 K HN 0.280 nan 8.250 nan 0.000 0.540 269 K N 0.037 120.441 120.400 0.007 0.000 2.166 269 K HA 0.160 5.138 4.320 1.098 0.000 0.201 269 K C -0.752 175.864 176.600 0.027 0.000 1.052 269 K CA 0.634 56.925 56.287 0.007 0.000 0.969 269 K CB 0.409 32.937 32.500 0.048 0.000 0.761 269 K HN 0.045 nan 8.250 nan 0.000 0.459 270 S N -0.687 115.040 115.700 0.046 0.000 2.928 270 S HA 0.060 5.189 4.470 1.098 0.000 0.282 270 S C -2.857 171.782 174.600 0.066 0.000 0.673 270 S CA -0.858 57.370 58.200 0.047 0.000 0.701 270 S CB 1.037 64.261 63.200 0.040 0.000 0.900 270 S HN -0.040 nan 8.310 nan 0.000 0.587 271 P HA 0.049 nan 4.420 nan 0.000 0.261 271 P C 0.651 177.996 177.300 0.075 0.000 1.288 271 P CA 0.770 63.917 63.100 0.077 0.000 0.751 271 P CB -0.359 31.383 31.700 0.070 0.000 1.103 272 N N -1.047 117.694 118.700 0.068 0.000 2.376 272 N HA 0.019 5.417 4.740 1.098 0.000 0.177 272 N C 1.312 176.867 175.510 0.076 0.000 1.024 272 N CA 0.596 53.681 53.050 0.059 0.000 0.893 272 N CB 0.003 38.518 38.487 0.046 0.000 0.980 272 N HN 0.095 nan 8.380 nan 0.000 0.439 273 G N 0.805 109.668 108.800 0.106 0.000 2.527 273 G HA2 -0.349 4.270 3.960 1.098 0.000 0.268 273 G HA3 -0.349 4.270 3.960 1.098 0.000 0.268 273 G C 0.102 175.079 174.900 0.128 0.000 1.175 273 G CA 0.485 45.684 45.100 0.164 0.000 0.962 273 G HN 0.273 nan 8.290 nan 0.000 0.560 274 K N -0.897 119.539 120.400 0.061 0.000 4.650 274 K HA 0.558 5.536 4.320 1.098 0.000 0.256 274 K C 0.709 177.211 176.600 -0.163 0.000 1.139 274 K CA -0.157 56.055 56.287 -0.124 0.000 1.927 274 K CB -0.300 31.907 32.500 -0.488 0.000 2.928 274 K HN 0.711 nan 8.250 nan 0.000 0.661 275 L N 3.308 124.339 121.223 -0.320 0.000 4.468 275 L HA -0.226 4.773 4.340 1.098 0.000 0.557 275 L C 0.007 176.825 176.870 -0.087 0.000 1.122 275 L CA 0.259 54.993 54.840 -0.177 0.000 0.519 275 L CB -0.595 41.372 42.059 -0.153 0.000 0.572 275 L HN 0.381 nan 8.230 nan 0.000 1.096 276 R N 1.520 121.984 120.500 -0.061 0.000 2.490 276 R HA 0.246 5.244 4.340 1.098 0.000 0.280 276 R C 0.686 176.876 176.300 -0.183 0.000 1.077 276 R CA -0.399 55.614 56.100 -0.145 0.000 1.065 276 R CB 0.742 30.900 30.300 -0.237 0.000 1.003 276 R HN 0.462 nan 8.270 nan 0.000 0.470 277 L N 2.796 123.896 121.223 -0.205 0.000 1.882 277 L HA -0.087 4.911 4.340 1.098 0.000 0.222 277 L C 1.703 178.492 176.870 -0.135 0.000 1.095 277 L CA 1.448 56.209 54.840 -0.132 0.000 0.794 277 L CB -0.757 41.243 42.059 -0.098 0.000 0.886 277 L HN 0.719 nan 8.230 nan 0.000 0.429 278 L N -1.008 120.123 121.223 -0.154 0.000 2.030 278 L HA -0.301 4.698 4.340 1.098 0.000 0.222 278 L C 1.976 178.871 176.870 0.041 0.000 1.082 278 L CA 2.057 56.885 54.840 -0.020 0.000 0.785 278 L CB -0.783 41.270 42.059 -0.010 0.000 0.895 278 L HN 0.662 nan 8.230 nan 0.000 0.439 279 Y N -3.023 117.325 120.300 0.079 0.000 2.636 279 Y HA 0.393 5.597 4.550 1.091 0.000 0.260 279 Y C 1.340 177.253 175.900 0.022 0.000 1.177 279 Y CA -0.781 57.360 58.100 0.069 0.000 1.209 279 Y CB -0.530 37.986 38.460 0.093 0.000 1.166 279 Y HN 0.145 nan 8.280 nan 0.000 0.531 280 E N -0.896 119.399 120.200 0.158 0.000 2.940 280 E HA 0.100 5.109 4.350 1.098 0.000 0.203 280 E C 1.208 177.798 176.600 -0.016 0.000 0.995 280 E CA 0.810 57.270 56.400 0.099 0.000 1.396 280 E CB 0.005 29.762 29.700 0.094 0.000 1.310 280 E HN 0.371 nan 8.360 nan 0.000 0.613 281 C N 0.997 120.278 119.300 -0.033 0.000 2.668 281 C HA 0.108 5.227 4.460 1.098 0.000 0.283 281 C C 2.317 177.301 174.990 -0.009 0.000 1.317 281 C CA 0.348 59.343 59.018 -0.039 0.000 1.696 281 C CB -1.316 26.408 27.740 -0.028 0.000 2.138 281 C HN 0.469 nan 8.230 nan 0.000 0.520 282 N N 1.771 120.480 118.700 0.014 0.000 2.103 282 N HA -0.215 5.184 4.740 1.098 0.000 0.200 282 N C -1.139 174.398 175.510 0.045 0.000 1.016 282 N CA 2.133 55.216 53.050 0.055 0.000 0.890 282 N CB -1.041 37.505 38.487 0.100 0.000 1.075 282 N HN 0.434 nan 8.380 nan 0.000 0.506 283 P HA -0.122 nan 4.420 nan 0.000 0.215 283 P C 1.257 178.564 177.300 0.011 0.000 1.157 283 P CA 1.251 64.315 63.100 -0.061 0.000 0.863 283 P CB 0.062 31.687 31.700 -0.125 0.000 0.787 284 M N -0.931 118.667 119.600 -0.002 0.000 2.117 284 M HA -0.112 5.026 4.480 1.098 0.000 0.262 284 M C 2.125 178.438 176.300 0.021 0.000 1.065 284 M CA 1.957 57.252 55.300 -0.009 0.000 1.114 284 M CB -1.912 30.609 32.600 -0.132 0.000 1.361 284 M HN -0.098 nan 8.290 nan 0.000 0.408 285 A N -0.245 122.588 122.820 0.023 0.000 1.865 285 A HA -0.231 4.748 4.320 1.098 0.000 0.217 285 A C 2.123 179.740 177.584 0.056 0.000 1.191 285 A CA 1.665 53.720 52.037 0.030 0.000 0.623 285 A CB -1.290 17.730 19.000 0.034 0.000 0.826 285 A HN 0.462 nan 8.150 nan 0.000 0.444 286 Y N 0.699 120.975 120.300 -0.040 0.000 1.940 286 Y HA -0.320 4.182 4.550 -0.081 0.000 0.250 286 Y C 2.422 178.292 175.900 -0.050 0.000 1.132 286 Y CA 2.206 60.275 58.100 -0.052 0.000 1.079 286 Y CB -1.025 37.381 38.460 -0.090 0.000 0.940 286 Y HN 0.084 nan 8.280 nan 0.000 0.490 287 V N 0.629 120.756 119.914 0.355 0.000 2.238 287 V HA -0.536 4.243 4.120 1.098 0.000 0.253 287 V C 2.522 178.664 176.094 0.080 0.000 1.050 287 V CA 2.697 65.113 62.300 0.195 0.000 1.045 287 V CB -1.027 30.872 31.823 0.127 0.000 0.670 287 V HN 0.582 nan 8.190 nan 0.000 0.469 288 M N -0.813 118.824 119.600 0.061 0.000 2.405 288 M HA -0.332 4.806 4.480 1.098 0.000 0.256 288 M C 2.195 178.488 176.300 -0.011 0.000 1.067 288 M CA 2.275 57.587 55.300 0.021 0.000 1.073 288 M CB -1.501 31.106 32.600 0.012 0.000 1.273 288 M HN 0.509 nan 8.290 nan 0.000 0.443 289 E N -0.538 119.638 120.200 -0.041 0.000 2.273 289 E HA -0.207 4.801 4.350 1.098 0.000 0.198 289 E C 1.715 178.243 176.600 -0.119 0.000 1.002 289 E CA 0.903 57.249 56.400 -0.090 0.000 0.828 289 E CB 0.107 29.721 29.700 -0.144 0.000 0.747 289 E HN 0.343 nan 8.360 nan 0.000 0.491 290 K N -0.907 119.424 120.400 -0.115 0.000 2.356 290 K HA 0.093 5.072 4.320 1.098 0.000 0.195 290 K C 1.169 177.751 176.600 -0.031 0.000 1.037 290 K CA 0.407 56.640 56.287 -0.091 0.000 1.014 290 K CB 0.719 33.184 32.500 -0.060 0.000 0.815 290 K HN -0.025 nan 8.250 nan 0.000 0.507 291 A N 0.489 123.299 122.820 -0.016 0.000 2.415 291 A HA 0.406 5.385 4.320 1.098 0.000 0.248 291 A C 1.023 178.604 177.584 -0.006 0.000 1.299 291 A CA 0.521 52.555 52.037 -0.005 0.000 0.899 291 A CB -0.304 18.696 19.000 -0.000 0.000 0.997 291 A HN 0.302 nan 8.150 nan 0.000 0.506 292 G N -2.009 106.784 108.800 -0.013 0.000 2.131 292 G HA2 0.002 4.620 3.960 1.098 0.000 0.223 292 G HA3 0.002 4.620 3.960 1.098 0.000 0.223 292 G C 0.629 175.528 174.900 -0.001 0.000 0.990 292 G CA 0.232 45.328 45.100 -0.007 0.000 0.671 292 G HN 1.354 nan 8.290 nan 0.000 0.521 293 G N -1.056 107.741 108.800 -0.004 0.000 2.938 293 G HA2 0.883 5.502 3.960 1.098 0.000 0.258 293 G HA3 0.883 5.502 3.960 1.098 0.000 0.258 293 G C -0.414 174.488 174.900 0.004 0.000 1.356 293 G CA -0.819 44.286 45.100 0.008 0.000 1.052 293 G HN 0.570 nan 8.290 nan 0.000 0.550 294 M N -0.599 119.013 119.600 0.019 0.000 2.484 294 M HA 0.611 5.749 4.480 1.098 0.000 0.289 294 M C -0.888 175.433 176.300 0.035 0.000 1.206 294 M CA -0.637 54.675 55.300 0.021 0.000 0.892 294 M CB 2.961 35.582 32.600 0.035 0.000 1.712 294 M HN 0.612 nan 8.290 nan 0.000 0.462 295 A N 1.553 124.391 122.820 0.030 0.000 2.466 295 A HA 0.715 5.693 4.320 1.098 0.000 0.291 295 A C -0.706 176.910 177.584 0.053 0.000 1.234 295 A CA -0.557 51.505 52.037 0.042 0.000 0.752 295 A CB 1.109 20.122 19.000 0.022 0.000 1.153 295 A HN 0.720 nan 8.150 nan 0.000 0.458 296 T N 0.563 115.165 114.554 0.080 0.000 2.925 296 T HA 0.488 5.496 4.350 1.098 0.000 0.285 296 T C 1.535 176.290 174.700 0.093 0.000 1.021 296 T CA 0.468 62.616 62.100 0.080 0.000 1.042 296 T CB 1.043 69.958 68.868 0.078 0.000 1.037 296 T HN 0.856 nan 8.240 nan 0.000 0.481 297 T N -0.033 114.564 114.554 0.072 0.000 3.065 297 T HA 0.395 5.404 4.350 1.098 0.000 0.252 297 T C 1.543 176.268 174.700 0.042 0.000 1.099 297 T CA 0.896 63.037 62.100 0.068 0.000 1.063 297 T CB -0.015 68.889 68.868 0.060 0.000 0.948 297 T HN 1.111 nan 8.240 nan 0.000 0.506 298 G N 2.137 110.952 108.800 0.025 0.000 2.784 298 G HA2 -0.204 4.415 3.960 1.098 0.000 0.204 298 G HA3 -0.204 4.415 3.960 1.098 0.000 0.204 298 G C 0.443 175.452 174.900 0.182 0.000 1.300 298 G CA -0.162 44.874 45.100 -0.106 0.000 0.863 298 G HN 0.494 nan 8.290 nan 0.000 0.541 299 K N 2.713 123.229 120.400 0.193 0.000 2.994 299 K HA 0.413 5.392 4.320 1.098 0.000 0.231 299 K C 0.066 176.729 176.600 0.104 0.000 1.174 299 K CA 0.733 57.144 56.287 0.207 0.000 1.221 299 K CB -0.158 32.450 32.500 0.179 0.000 1.166 299 K HN 0.848 nan 8.250 nan 0.000 0.453 300 E N -1.685 118.566 120.200 0.086 0.000 5.853 300 E HA -0.027 4.982 4.350 1.098 0.000 0.543 300 E C -1.538 175.091 176.600 0.048 0.000 1.242 300 E CA -0.654 55.779 56.400 0.054 0.000 2.945 300 E CB -0.699 29.027 29.700 0.043 0.000 0.802 300 E HN 0.077 nan 8.360 nan 0.000 0.277 301 A N 2.127 124.970 122.820 0.037 0.000 2.520 301 A HA 0.330 5.309 4.320 1.098 0.000 0.235 301 A C 1.351 178.957 177.584 0.036 0.000 1.065 301 A CA 0.347 52.404 52.037 0.034 0.000 0.764 301 A CB 0.806 19.819 19.000 0.022 0.000 1.002 301 A HN 0.651 nan 8.150 nan 0.000 0.502 302 V N 2.333 122.269 119.914 0.038 0.000 2.220 302 V HA -0.229 4.549 4.120 1.098 0.000 0.246 302 V C 1.887 178.006 176.094 0.042 0.000 1.049 302 V CA 2.077 64.401 62.300 0.040 0.000 1.003 302 V CB -0.791 31.055 31.823 0.039 0.000 0.634 302 V HN 0.723 nan 8.190 nan 0.000 0.444 303 L N 0.998 122.245 121.223 0.041 0.000 4.812 303 L HA -0.089 4.909 4.340 1.098 0.000 0.272 303 L C 0.885 177.784 176.870 0.048 0.000 1.427 303 L CA 0.580 55.453 54.840 0.055 0.000 0.926 303 L CB -1.055 41.026 42.059 0.036 0.000 1.437 303 L HN 0.489 nan 8.230 nan 0.000 0.389 304 D N -1.565 118.861 120.400 0.043 0.000 2.690 304 D HA 0.047 5.346 4.640 1.098 0.000 0.235 304 D C 0.559 176.878 176.300 0.031 0.000 1.327 304 D CA 0.071 54.092 54.000 0.034 0.000 1.264 304 D CB 0.519 41.335 40.800 0.027 0.000 1.574 304 D HN -0.002 nan 8.370 nan 0.000 0.421 305 V N 4.047 123.980 119.914 0.031 0.000 2.717 305 V HA -0.141 4.638 4.120 1.098 0.000 0.302 305 V C 0.949 177.054 176.094 0.018 0.000 1.097 305 V CA 0.638 62.953 62.300 0.025 0.000 1.262 305 V CB -0.508 31.332 31.823 0.028 0.000 0.846 305 V HN 0.093 nan 8.190 nan 0.000 0.485 306 I N 7.176 127.751 120.570 0.009 0.000 2.581 306 I HA 0.289 5.117 4.170 1.098 0.000 0.288 306 I C -2.059 174.051 176.117 -0.012 0.000 1.047 306 I CA -1.629 59.669 61.300 -0.004 0.000 1.374 306 I CB 1.406 39.403 38.000 -0.005 0.000 1.423 306 I HN 0.478 nan 8.210 nan 0.000 0.549 307 P HA 0.245 nan 4.420 nan 0.000 0.293 307 P C -0.077 177.202 177.300 -0.035 0.000 1.313 307 P CA -0.278 62.798 63.100 -0.040 0.000 0.787 307 P CB 1.586 33.246 31.700 -0.067 0.000 0.910 308 T N 0.341 114.880 114.554 -0.025 0.000 3.045 308 T HA 0.048 5.057 4.350 1.098 0.000 0.239 308 T C -0.043 174.648 174.700 -0.014 0.000 1.008 308 T CA 0.712 62.804 62.100 -0.014 0.000 1.143 308 T CB -0.026 68.841 68.868 -0.001 0.000 0.894 308 T HN 0.460 nan 8.240 nan 0.000 0.451 309 D N 1.237 121.628 120.400 -0.016 0.000 2.686 309 D HA 0.132 5.431 4.640 1.098 0.000 0.249 309 D C 1.679 177.936 176.300 -0.071 0.000 1.260 309 D CA -0.348 53.642 54.000 -0.015 0.000 0.910 309 D CB 1.163 41.983 40.800 0.034 0.000 1.323 309 D HN 0.347 nan 8.370 nan 0.000 0.561 310 I N 1.332 121.817 120.570 -0.141 0.000 2.440 310 I HA -0.313 4.516 4.170 1.098 0.000 0.262 310 I C 0.402 176.292 176.117 -0.379 0.000 1.117 310 I CA 1.428 62.566 61.300 -0.270 0.000 1.413 310 I CB -0.790 37.013 38.000 -0.329 0.000 1.093 310 I HN 0.376 nan 8.210 nan 0.000 0.452 311 H N 1.320 120.369 119.070 -0.035 0.000 2.488 311 H HA 0.328 5.543 4.556 1.098 0.000 0.294 311 H C 0.414 175.704 175.328 -0.064 0.000 1.088 311 H CA -0.298 55.717 56.048 -0.054 0.000 1.086 311 H CB -0.062 29.696 29.762 -0.007 0.000 1.569 311 H HN 0.571 nan 8.280 nan 0.000 0.548 312 Q N 1.675 121.475 119.800 0.000 0.000 2.313 312 Q HA 0.168 5.167 4.340 1.098 0.000 0.266 312 Q C -0.047 175.935 176.000 -0.030 0.000 0.989 312 Q CA -0.253 55.547 55.803 -0.006 0.000 0.890 312 Q CB 0.931 29.659 28.738 -0.018 0.000 1.200 312 Q HN 0.356 nan 8.270 nan 0.000 0.396 313 R N 1.647 122.142 120.500 -0.008 0.000 2.524 313 R HA 0.866 5.865 4.340 1.098 0.000 0.236 313 R C -0.971 175.328 176.300 -0.002 0.000 1.240 313 R CA -0.247 55.844 56.100 -0.015 0.000 1.111 313 R CB 1.038 31.339 30.300 0.002 0.000 1.436 313 R HN 0.724 nan 8.270 nan 0.000 0.573 314 A N 0.080 122.907 122.820 0.010 0.000 2.550 314 A HA 0.410 5.389 4.320 1.098 0.000 0.295 314 A C -2.887 174.734 177.584 0.062 0.000 1.001 314 A CA -1.205 50.853 52.037 0.035 0.000 0.660 314 A CB 1.496 20.510 19.000 0.023 0.000 1.308 314 A HN 0.454 nan 8.150 nan 0.000 0.426 315 P HA 0.612 nan 4.420 nan 0.000 0.304 315 P C -1.003 176.383 177.300 0.144 0.000 1.366 315 P CA -0.448 62.745 63.100 0.154 0.000 0.859 315 P CB 1.511 33.301 31.700 0.150 0.000 0.961 316 V N 4.254 124.285 119.914 0.195 0.000 2.680 316 V HA 0.526 5.304 4.120 1.098 0.000 0.309 316 V C -0.171 176.055 176.094 0.220 0.000 1.052 316 V CA -0.663 61.735 62.300 0.164 0.000 0.908 316 V CB 2.022 33.901 31.823 0.093 0.000 1.001 316 V HN 0.283 nan 8.190 nan 0.000 0.431 317 I N 5.748 126.410 120.570 0.153 0.000 2.447 317 I HA 0.707 5.535 4.170 1.098 0.000 0.287 317 I C -0.449 175.734 176.117 0.111 0.000 1.023 317 I CA -0.073 61.291 61.300 0.106 0.000 1.083 317 I CB 1.505 39.467 38.000 -0.065 0.000 1.245 317 I HN 0.632 nan 8.210 nan 0.000 0.434 318 L N 3.877 125.165 121.223 0.109 0.000 2.223 318 L HA 1.158 6.156 4.340 1.098 0.000 0.243 318 L C 0.446 177.356 176.870 0.067 0.000 1.105 318 L CA -0.654 54.226 54.840 0.068 0.000 0.943 318 L CB 0.657 42.727 42.059 0.018 0.000 1.542 318 L HN 0.792 nan 8.230 nan 0.000 0.437 319 G N -1.024 107.802 108.800 0.045 0.000 2.418 319 G HA2 -0.078 4.540 3.960 1.098 0.000 0.206 319 G HA3 -0.078 4.540 3.960 1.098 0.000 0.206 319 G C -0.676 174.251 174.900 0.045 0.000 1.202 319 G CA -0.380 44.744 45.100 0.040 0.000 1.061 319 G HN 0.946 nan 8.290 nan 0.000 0.563 320 S N 3.141 118.868 115.700 0.045 0.000 2.946 320 S HA 0.268 5.396 4.470 1.098 0.000 0.349 320 S C -0.806 173.838 174.600 0.073 0.000 1.189 320 S CA 0.451 58.681 58.200 0.050 0.000 1.285 320 S CB 0.858 64.085 63.200 0.045 0.000 1.010 320 S HN 0.509 nan 8.310 nan 0.000 0.538 321 P HA -0.238 nan 4.420 nan 0.000 0.222 321 P C 0.854 178.210 177.300 0.094 0.000 1.157 321 P CA 1.491 64.632 63.100 0.068 0.000 0.905 321 P CB 0.081 31.810 31.700 0.048 0.000 0.792 322 D N -1.051 119.409 120.400 0.099 0.000 2.108 322 D HA -0.175 5.124 4.640 1.098 0.000 0.190 322 D C 1.728 178.136 176.300 0.181 0.000 0.995 322 D CA 1.375 55.448 54.000 0.122 0.000 0.834 322 D CB -0.970 39.901 40.800 0.117 0.000 0.967 322 D HN 0.204 nan 8.370 nan 0.000 0.446 323 D N 0.099 120.629 120.400 0.216 0.000 2.126 323 D HA -0.145 5.154 4.640 1.098 0.000 0.190 323 D C 2.321 178.814 176.300 0.322 0.000 1.001 323 D CA 0.744 54.943 54.000 0.332 0.000 0.841 323 D CB -0.594 40.396 40.800 0.317 0.000 0.949 323 D HN 0.047 nan 8.370 nan 0.000 0.446 324 V N 1.271 121.314 119.914 0.216 0.000 2.370 324 V HA -0.258 4.521 4.120 1.098 0.000 0.252 324 V C 2.615 178.841 176.094 0.219 0.000 1.068 324 V CA 1.329 63.758 62.300 0.216 0.000 1.061 324 V CB -0.414 31.494 31.823 0.143 0.000 0.656 324 V HN 0.213 nan 8.190 nan 0.000 0.455 325 L N -0.755 120.572 121.223 0.174 0.000 2.007 325 L HA -0.156 4.842 4.340 1.098 0.000 0.205 325 L C 2.607 179.575 176.870 0.162 0.000 1.073 325 L CA 1.959 56.875 54.840 0.127 0.000 0.744 325 L CB -0.609 41.509 42.059 0.098 0.000 0.898 325 L HN 0.389 nan 8.230 nan 0.000 0.435 326 E N 0.012 120.349 120.200 0.229 0.000 2.065 326 E HA -0.329 4.679 4.350 1.098 0.000 0.201 326 E C 2.118 178.948 176.600 0.383 0.000 1.016 326 E CA 2.072 58.630 56.400 0.264 0.000 0.818 326 E CB -0.219 29.655 29.700 0.291 0.000 0.749 326 E HN 0.298 nan 8.360 nan 0.000 0.453 327 F N 1.380 121.530 119.950 0.333 0.000 2.011 327 F HA -0.243 4.939 4.527 1.093 0.000 0.296 327 F C 2.206 178.040 175.800 0.056 0.000 1.144 327 F CA 1.862 59.897 58.000 0.059 0.000 1.185 327 F CB -1.060 37.678 39.000 -0.436 0.000 0.961 327 F HN 0.087 nan 8.300 nan 0.000 0.485 328 L N 0.195 121.195 121.223 -0.372 0.000 2.171 328 L HA -0.348 4.651 4.340 1.098 0.000 0.216 328 L C 2.608 179.382 176.870 -0.159 0.000 1.084 328 L CA 2.162 56.775 54.840 -0.379 0.000 0.771 328 L CB -0.540 41.456 42.059 -0.105 0.000 0.890 328 L HN 0.335 nan 8.230 nan 0.000 0.437 329 K N -0.619 119.750 120.400 -0.052 0.000 1.974 329 K HA -0.145 4.833 4.320 1.098 0.000 0.211 329 K C 1.888 178.483 176.600 -0.008 0.000 1.039 329 K CA 1.703 57.982 56.287 -0.013 0.000 0.947 329 K CB -0.279 32.237 32.500 0.027 0.000 0.735 329 K HN 0.049 nan 8.250 nan 0.000 0.441 330 V N 1.649 121.601 119.914 0.062 0.000 2.495 330 V HA -0.339 4.440 4.120 1.098 0.000 0.260 330 V C 2.055 178.196 176.094 0.077 0.000 1.097 330 V CA 2.205 64.556 62.300 0.085 0.000 1.105 330 V CB -0.886 31.092 31.823 0.259 0.000 0.678 330 V HN 0.425 nan 8.190 nan 0.000 0.469 331 Y N 1.539 121.740 120.300 -0.166 0.000 2.026 331 Y HA -0.344 4.865 4.550 1.098 0.000 0.253 331 Y C 2.898 178.727 175.900 -0.117 0.000 1.098 331 Y CA 2.013 60.005 58.100 -0.180 0.000 1.074 331 Y CB -0.258 37.988 38.460 -0.357 0.000 0.971 331 Y HN 0.388 nan 8.280 nan 0.000 0.482 332 E N 0.813 120.863 120.200 -0.251 0.000 2.197 332 E HA -0.374 4.634 4.350 1.098 0.000 0.205 332 E C 1.889 178.352 176.600 -0.228 0.000 1.029 332 E CA 1.833 58.032 56.400 -0.335 0.000 0.828 332 E CB -0.763 28.782 29.700 -0.258 0.000 0.737 332 E HN 0.488 nan 8.360 nan 0.000 0.464 333 K N 0.637 120.889 120.400 -0.247 0.000 2.520 333 K HA -0.167 4.812 4.320 1.098 0.000 0.197 333 K C 0.458 176.756 176.600 -0.503 0.000 1.044 333 K CA 1.108 57.174 56.287 -0.368 0.000 0.938 333 K CB 0.023 32.257 32.500 -0.445 0.000 0.767 333 K HN 0.294 nan 8.250 nan 0.000 0.481 334 H N -0.996 118.064 119.070 -0.016 0.000 2.665 334 H HA 0.303 5.517 4.556 1.097 0.000 0.248 334 H C -0.603 174.709 175.328 -0.026 0.000 1.175 334 H CA -0.310 55.742 56.048 0.007 0.000 0.952 334 H CB 0.760 30.559 29.762 0.063 0.000 1.883 334 H HN -0.022 nan 8.280 nan 0.000 0.623 335 S N -0.036 115.645 115.700 -0.032 0.000 2.732 335 S HA 0.945 6.073 4.470 1.098 0.000 0.293 335 S C -0.338 174.210 174.600 -0.086 0.000 1.159 335 S CA -0.214 57.930 58.200 -0.093 0.000 0.847 335 S CB 2.824 65.851 63.200 -0.289 0.000 1.169 335 S HN 0.460 nan 8.310 nan 0.000 0.501 336 A N 0.000 122.772 122.820 -0.080 0.000 2.254 336 A HA 0.000 4.979 4.320 1.098 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.659 19.000 1.098 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486