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 2j5r_1_C DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVRVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.718 174.700 0.030 0.000 1.109 22 T CA 0.000 62.121 62.100 0.035 0.000 1.349 22 T CB 0.000 68.897 68.868 0.049 0.000 0.612 23 K N 2.728 123.147 120.400 0.032 0.000 2.324 23 K HA 0.764 5.071 4.320 -0.022 0.000 0.253 23 K C -1.461 175.161 176.600 0.037 0.000 0.932 23 K CA -0.843 55.460 56.287 0.027 0.000 0.799 23 K CB 2.190 34.700 32.500 0.017 0.000 1.154 23 K HN 0.588 nan 8.250 nan 0.000 0.425 24 V N 2.340 122.277 119.914 0.039 0.000 2.555 24 V HA 0.390 4.496 4.120 -0.022 0.000 0.302 24 V C -0.625 175.507 176.094 0.062 0.000 1.038 24 V CA -0.726 61.605 62.300 0.052 0.000 0.887 24 V CB 1.934 33.789 31.823 0.053 0.000 0.991 24 V HN 0.834 nan 8.190 nan 0.000 0.434 25 S N 2.681 118.417 115.700 0.060 0.000 2.532 25 S HA 0.741 5.198 4.470 -0.022 0.000 0.301 25 S C -0.661 173.980 174.600 0.069 0.000 1.083 25 S CA -0.568 57.672 58.200 0.068 0.000 1.025 25 S CB 1.975 65.194 63.200 0.033 0.000 1.056 25 S HN 0.457 nan 8.310 nan 0.000 0.494 26 V N 3.260 123.221 119.914 0.078 0.000 2.376 26 V HA 0.375 4.482 4.120 -0.022 0.000 0.287 26 V C -0.624 175.448 176.094 -0.037 0.000 1.015 26 V CA -0.650 61.648 62.300 -0.003 0.000 0.834 26 V CB 1.550 33.315 31.823 -0.097 0.000 1.001 26 V HN 0.687 nan 8.190 nan 0.000 0.428 27 V N 3.771 123.673 119.914 -0.020 0.000 2.383 27 V HA 0.865 4.971 4.120 -0.022 0.000 0.275 27 V C 0.684 176.754 176.094 -0.039 0.000 1.036 27 V CA 0.249 62.536 62.300 -0.021 0.000 0.889 27 V CB 0.918 32.781 31.823 0.065 0.000 0.985 27 V HN 1.236 nan 8.190 nan 0.000 0.459 28 G N 4.187 112.945 108.800 -0.071 0.000 3.224 28 G HA2 0.340 4.287 3.960 -0.022 0.000 0.684 28 G HA3 0.340 4.287 3.960 -0.022 0.000 0.684 28 G C 0.569 175.387 174.900 -0.136 0.000 1.180 28 G CA -0.342 44.714 45.100 -0.074 0.000 1.099 28 G HN 1.975 nan 8.290 nan 0.000 0.476 29 A N -0.309 122.427 122.820 -0.140 0.000 3.453 29 A HA -0.020 4.287 4.320 -0.022 0.000 0.275 29 A C 2.486 180.018 177.584 -0.086 0.000 0.956 29 A CA 3.188 55.173 52.037 -0.088 0.000 1.097 29 A CB -1.077 17.893 19.000 -0.049 0.000 0.756 29 A HN 2.636 nan 8.150 nan 0.000 0.472 30 G N -3.331 105.410 108.800 -0.099 0.000 2.588 30 G HA2 0.426 4.372 3.960 -0.022 0.000 0.281 30 G HA3 0.426 4.372 3.960 -0.022 0.000 0.281 30 G C 0.853 175.691 174.900 -0.103 0.000 1.236 30 G CA 0.616 45.665 45.100 -0.085 0.000 0.969 30 G HN 0.347 nan 8.290 nan 0.000 0.504 31 T N -0.182 114.313 114.554 -0.097 0.000 2.569 31 T HA -0.174 4.163 4.350 -0.022 0.000 0.263 31 T C 2.644 177.264 174.700 -0.134 0.000 1.074 31 T CA 1.786 63.813 62.100 -0.123 0.000 1.176 31 T CB -0.399 68.390 68.868 -0.131 0.000 0.863 31 T HN 0.155 nan 8.240 nan 0.000 0.410 32 V N 1.375 121.219 119.914 -0.117 0.000 2.343 32 V HA -0.092 4.014 4.120 -0.022 0.000 0.247 32 V C 2.861 178.879 176.094 -0.127 0.000 1.051 32 V CA 1.880 64.111 62.300 -0.115 0.000 1.036 32 V CB -1.541 30.229 31.823 -0.089 0.000 0.654 32 V HN 0.644 nan 8.190 nan 0.000 0.451 33 G N -0.057 108.660 108.800 -0.139 0.000 2.476 33 G HA2 -0.274 3.673 3.960 -0.022 0.000 0.218 33 G HA3 -0.274 3.673 3.960 -0.022 0.000 0.218 33 G C 1.760 176.494 174.900 -0.277 0.000 1.164 33 G CA 1.306 46.291 45.100 -0.192 0.000 0.768 33 G HN 0.628 nan 8.290 nan 0.000 0.560 34 A N 0.989 123.662 122.820 -0.245 0.000 1.873 34 A HA 0.349 4.656 4.320 -0.022 0.000 0.215 34 A C 2.808 180.348 177.584 -0.074 0.000 1.186 34 A CA 2.221 54.110 52.037 -0.246 0.000 0.616 34 A CB -0.776 18.139 19.000 -0.141 0.000 0.823 34 A HN 0.852 nan 8.150 nan 0.000 0.442 35 A N -0.349 122.461 122.820 -0.017 0.000 2.015 35 A HA 0.251 4.558 4.320 -0.022 0.000 0.219 35 A C 2.401 180.064 177.584 0.132 0.000 1.163 35 A CA 1.787 53.905 52.037 0.134 0.000 0.646 35 A CB -0.757 18.293 19.000 0.083 0.000 0.806 35 A HN 0.941 nan 8.150 nan 0.000 0.448 36 A N -0.365 122.453 122.820 -0.003 0.000 1.897 36 A HA 0.211 4.517 4.320 -0.022 0.000 0.215 36 A C 2.382 179.967 177.584 0.002 0.000 1.181 36 A CA 1.681 53.697 52.037 -0.035 0.000 0.620 36 A CB -1.315 17.615 19.000 -0.117 0.000 0.821 36 A HN 0.647 nan 8.150 nan 0.000 0.443 37 G N -1.103 107.679 108.800 -0.029 0.000 2.459 37 G HA2 -0.322 3.625 3.960 -0.022 0.000 0.217 37 G HA3 -0.322 3.625 3.960 -0.022 0.000 0.217 37 G C 1.573 176.658 174.900 0.308 0.000 1.183 37 G CA 1.407 46.580 45.100 0.122 0.000 0.776 37 G HN 0.603 nan 8.290 nan 0.000 0.552 38 Y N 1.988 122.405 120.300 0.195 0.000 2.128 38 Y HA -0.128 4.409 4.550 -0.022 0.000 0.284 38 Y C 2.619 178.584 175.900 0.107 0.000 1.154 38 Y CA 2.014 60.216 58.100 0.170 0.000 1.149 38 Y CB -0.474 38.075 38.460 0.148 0.000 0.976 38 Y HN 0.153 nan 8.280 nan 0.000 0.505 39 N N 0.483 119.079 118.700 -0.173 0.000 2.223 39 N HA -0.184 4.543 4.740 -0.022 0.000 0.185 39 N C 1.955 177.358 175.510 -0.178 0.000 1.016 39 N CA 1.813 54.703 53.050 -0.268 0.000 0.863 39 N CB -0.212 38.236 38.487 -0.064 0.000 0.983 39 N HN 0.458 nan 8.380 nan 0.000 0.429 40 I N 1.116 121.641 120.570 -0.075 0.000 2.202 40 I HA -0.200 3.956 4.170 -0.022 0.000 0.242 40 I C 2.400 178.487 176.117 -0.052 0.000 1.091 40 I CA 0.769 62.042 61.300 -0.045 0.000 1.368 40 I CB -0.201 37.804 38.000 0.008 0.000 1.058 40 I HN 0.040 nan 8.210 nan 0.000 0.410 41 A N 0.488 123.292 122.820 -0.026 0.000 1.933 41 A HA -0.217 4.090 4.320 -0.022 0.000 0.218 41 A C 2.228 179.767 177.584 -0.076 0.000 1.175 41 A CA 1.383 53.407 52.037 -0.021 0.000 0.628 41 A CB -0.815 18.207 19.000 0.038 0.000 0.814 41 A HN 0.385 nan 8.150 nan 0.000 0.444 42 L N -0.260 120.844 121.223 -0.198 0.000 2.079 42 L HA -0.167 4.160 4.340 -0.022 0.000 0.210 42 L C 2.283 179.083 176.870 -0.116 0.000 1.081 42 L CA 1.773 56.485 54.840 -0.214 0.000 0.752 42 L CB -0.445 41.346 42.059 -0.446 0.000 0.896 42 L HN 0.233 nan 8.230 nan 0.000 0.433 43 R N -0.129 120.303 120.500 -0.113 0.000 2.152 43 R HA -0.108 4.218 4.340 -0.022 0.000 0.232 43 R C 0.435 176.712 176.300 -0.038 0.000 1.117 43 R CA 0.814 56.869 56.100 -0.076 0.000 0.981 43 R CB -1.315 28.930 30.300 -0.091 0.000 0.870 43 R HN 0.459 nan 8.270 nan 0.000 0.451 44 D N 0.128 120.512 120.400 -0.027 0.000 2.746 44 D HA -0.157 4.470 4.640 -0.022 0.000 0.241 44 D C 0.639 176.957 176.300 0.029 0.000 1.140 44 D CA 0.723 54.727 54.000 0.007 0.000 0.707 44 D CB -1.049 39.765 40.800 0.022 0.000 1.034 44 D HN 0.547 nan 8.370 nan 0.000 0.423 45 I N -3.202 117.361 120.570 -0.011 0.000 4.187 45 I HA 0.501 4.658 4.170 -0.022 0.000 0.326 45 I C 0.815 176.954 176.117 0.037 0.000 1.302 45 I CA -0.132 61.147 61.300 -0.036 0.000 1.196 45 I CB 0.483 38.323 38.000 -0.266 0.000 1.095 45 I HN 0.204 nan 8.210 nan 0.000 0.411 46 A N 1.299 124.133 122.820 0.022 0.000 2.365 46 A HA 0.476 4.783 4.320 -0.022 0.000 0.318 46 A C -0.099 177.500 177.584 0.025 0.000 1.091 46 A CA -0.505 51.551 52.037 0.031 0.000 0.763 46 A CB 1.100 20.112 19.000 0.021 0.000 1.248 46 A HN 0.139 nan 8.150 nan 0.000 0.442 47 D N 0.676 121.091 120.400 0.025 0.000 2.224 47 D HA -0.019 4.608 4.640 -0.022 0.000 0.205 47 D C 0.278 176.578 176.300 -0.001 0.000 0.965 47 D CA 1.521 55.529 54.000 0.013 0.000 0.852 47 D CB 0.395 41.203 40.800 0.014 0.000 0.947 47 D HN 0.828 nan 8.370 nan 0.000 0.494 48 E N -0.250 119.949 120.200 -0.001 0.000 2.321 48 E HA 0.488 4.825 4.350 -0.022 0.000 0.278 48 E C -1.464 175.129 176.600 -0.012 0.000 0.902 48 E CA -0.790 55.599 56.400 -0.018 0.000 0.758 48 E CB 2.283 31.970 29.700 -0.022 0.000 1.213 48 E HN -0.284 nan 8.360 nan 0.000 0.426 49 V N 2.490 122.382 119.914 -0.036 0.000 2.487 49 V HA 0.326 4.433 4.120 -0.022 0.000 0.298 49 V C -0.430 175.638 176.094 -0.043 0.000 1.028 49 V CA -0.805 61.495 62.300 -0.000 0.000 0.860 49 V CB 1.780 33.632 31.823 0.049 0.000 0.991 49 V HN 0.624 nan 8.190 nan 0.000 0.427 50 V N 5.230 125.170 119.914 0.043 0.000 2.427 50 V HA 0.492 4.599 4.120 -0.022 0.000 0.286 50 V C -0.602 175.641 176.094 0.248 0.000 1.034 50 V CA -0.510 61.816 62.300 0.044 0.000 0.893 50 V CB 1.524 33.353 31.823 0.010 0.000 0.982 50 V HN 0.596 nan 8.190 nan 0.000 0.452 51 F N 4.165 124.083 119.950 -0.053 0.000 2.385 51 F HA 0.601 5.114 4.527 -0.023 0.000 0.360 51 F C 0.142 175.889 175.800 -0.089 0.000 1.122 51 F CA -1.063 56.903 58.000 -0.057 0.000 1.090 51 F CB 1.602 40.575 39.000 -0.044 0.000 1.150 51 F HN 0.136 nan 8.300 nan 0.000 0.472 52 V N 4.276 124.217 119.914 0.044 0.000 2.628 52 V HA 0.557 4.664 4.120 -0.022 0.000 0.306 52 V C -0.271 175.752 176.094 -0.118 0.000 1.045 52 V CA -0.438 61.802 62.300 -0.100 0.000 0.905 52 V CB 2.163 33.847 31.823 -0.231 0.000 0.997 52 V HN 0.749 nan 8.190 nan 0.000 0.436 53 D N 0.499 120.820 120.400 -0.133 0.000 4.892 53 D HA 0.023 4.650 4.640 -0.022 0.000 0.286 53 D C 0.861 177.108 176.300 -0.088 0.000 1.827 53 D CA 0.863 54.806 54.000 -0.095 0.000 1.031 53 D CB 0.643 41.406 40.800 -0.062 0.000 1.740 53 D HN 0.502 nan 8.370 nan 0.000 0.658 54 D N -0.199 120.200 120.400 -0.001 0.000 6.180 54 D HA -0.269 4.358 4.640 -0.022 0.000 0.166 54 D C 0.881 177.178 176.300 -0.005 0.000 2.132 54 D CA 1.855 55.854 54.000 -0.001 0.000 0.725 54 D CB -0.851 39.949 40.800 0.001 0.000 0.578 54 D HN 0.360 nan 8.370 nan 0.000 0.741 55 K N -0.722 119.673 120.400 -0.009 0.000 2.455 55 K HA 0.380 4.687 4.320 -0.022 0.000 0.206 55 K C 2.220 178.814 176.600 -0.010 0.000 1.027 55 K CA 0.621 56.901 56.287 -0.011 0.000 1.113 55 K CB 0.671 33.161 32.500 -0.016 0.000 0.850 55 K HN 0.445 nan 8.250 nan 0.000 0.503 56 E N 1.653 121.847 120.200 -0.010 0.000 2.085 56 E HA -0.251 4.086 4.350 -0.022 0.000 0.194 56 E C 1.362 177.961 176.600 -0.001 0.000 0.994 56 E CA 1.926 58.321 56.400 -0.009 0.000 0.801 56 E CB -0.486 29.207 29.700 -0.011 0.000 0.743 56 E HN 0.207 nan 8.360 nan 0.000 0.453 57 D N 0.989 121.388 120.400 -0.002 0.000 2.092 57 D HA -0.119 4.507 4.640 -0.022 0.000 0.193 57 D C 1.773 178.076 176.300 0.005 0.000 0.994 57 D CA 1.653 55.654 54.000 0.001 0.000 0.828 57 D CB -0.629 40.170 40.800 -0.000 0.000 0.963 57 D HN 0.588 nan 8.370 nan 0.000 0.450 58 D N -0.647 119.755 120.400 0.004 0.000 2.123 58 D HA -0.124 4.503 4.640 -0.022 0.000 0.196 58 D C 1.906 178.222 176.300 0.025 0.000 0.992 58 D CA 1.506 55.509 54.000 0.006 0.000 0.833 58 D CB -0.529 40.268 40.800 -0.005 0.000 0.954 58 D HN 0.163 nan 8.370 nan 0.000 0.455 59 T N 0.067 114.639 114.554 0.031 0.000 2.777 59 T HA -0.092 4.245 4.350 -0.022 0.000 0.266 59 T C 2.193 176.955 174.700 0.104 0.000 1.040 59 T CA 0.663 62.812 62.100 0.083 0.000 1.141 59 T CB -0.367 68.537 68.868 0.060 0.000 0.868 59 T HN 0.001 nan 8.240 nan 0.000 0.444 60 V N 1.523 121.462 119.914 0.041 0.000 2.343 60 V HA -0.108 3.999 4.120 -0.022 0.000 0.247 60 V C 2.885 178.981 176.094 0.003 0.000 1.051 60 V CA 2.008 64.315 62.300 0.011 0.000 1.036 60 V CB -1.359 30.461 31.823 -0.004 0.000 0.654 60 V HN 0.593 nan 8.190 nan 0.000 0.451 61 G N -1.147 107.659 108.800 0.010 0.000 2.422 61 G HA2 -0.232 3.715 3.960 -0.022 0.000 0.218 61 G HA3 -0.232 3.715 3.960 -0.022 0.000 0.218 61 G C 1.505 176.408 174.900 0.005 0.000 1.146 61 G CA 0.509 45.605 45.100 -0.005 0.000 0.769 61 G HN 0.467 nan 8.290 nan 0.000 0.547 62 Q N 0.334 120.181 119.800 0.079 0.000 2.123 62 Q HA 0.038 4.364 4.340 -0.022 0.000 0.199 62 Q C 3.003 179.147 176.000 0.240 0.000 0.966 62 Q CA 1.217 57.123 55.803 0.172 0.000 0.845 62 Q CB -0.456 28.411 28.738 0.215 0.000 0.907 62 Q HN 0.457 nan 8.270 nan 0.000 0.439 63 A N 1.341 124.238 122.820 0.128 0.000 1.877 63 A HA -0.110 4.197 4.320 -0.022 0.000 0.216 63 A C 2.363 179.827 177.584 -0.201 0.000 1.186 63 A CA 1.942 53.830 52.037 -0.247 0.000 0.620 63 A CB -0.744 18.079 19.000 -0.295 0.000 0.822 63 A HN 0.364 nan 8.150 nan 0.000 0.443 64 A N -0.124 122.590 122.820 -0.177 0.000 1.865 64 A HA -0.244 4.063 4.320 -0.022 0.000 0.217 64 A C 1.913 179.152 177.584 -0.574 0.000 1.191 64 A CA 2.253 54.094 52.037 -0.327 0.000 0.623 64 A CB -0.817 18.028 19.000 -0.260 0.000 0.826 64 A HN 0.486 nan 8.150 nan 0.000 0.444 65 D N -0.997 119.194 120.400 -0.348 0.000 2.182 65 D HA -0.105 4.522 4.640 -0.022 0.000 0.201 65 D C 1.924 178.154 176.300 -0.116 0.000 0.986 65 D CA 1.823 55.670 54.000 -0.255 0.000 0.847 65 D CB -0.237 40.505 40.800 -0.098 0.000 0.942 65 D HN 0.390 nan 8.370 nan 0.000 0.467 66 T N -0.015 114.524 114.554 -0.024 0.000 2.857 66 T HA -0.072 4.264 4.350 -0.022 0.000 0.266 66 T C 1.667 176.437 174.700 0.116 0.000 1.048 66 T CA 0.767 62.952 62.100 0.140 0.000 1.139 66 T CB -0.159 68.846 68.868 0.228 0.000 0.874 66 T HN 0.174 nan 8.240 nan 0.000 0.455 67 N N 0.973 119.673 118.700 -0.001 0.000 2.120 67 N HA -0.077 4.650 4.740 -0.022 0.000 0.188 67 N C 1.704 177.329 175.510 0.192 0.000 1.024 67 N CA 1.172 54.258 53.050 0.059 0.000 0.852 67 N CB -0.381 38.120 38.487 0.024 0.000 1.003 67 N HN 0.638 nan 8.380 nan 0.000 0.424 68 H N -0.517 118.587 119.070 0.057 0.000 2.353 68 H HA -0.018 4.525 4.556 -0.022 0.000 0.300 68 H C 2.067 177.456 175.328 0.101 0.000 1.090 68 H CA 0.800 56.888 56.048 0.067 0.000 1.327 68 H CB -0.100 29.687 29.762 0.042 0.000 1.383 68 H HN 0.268 nan 8.280 nan 0.000 0.508 69 G N 1.442 110.384 108.800 0.237 0.000 2.432 69 G HA2 -0.198 3.748 3.960 -0.022 0.000 0.219 69 G HA3 -0.198 3.748 3.960 -0.022 0.000 0.219 69 G C 1.556 176.635 174.900 0.298 0.000 1.135 69 G CA 1.044 46.284 45.100 0.233 0.000 0.767 69 G HN 0.578 nan 8.290 nan 0.000 0.550 70 I N -2.261 118.466 120.570 0.262 0.000 3.976 70 I HA 0.587 4.743 4.170 -0.022 0.000 0.337 70 I C 2.154 178.367 176.117 0.160 0.000 1.359 70 I CA 0.378 61.794 61.300 0.192 0.000 1.098 70 I CB 0.419 38.496 38.000 0.129 0.000 1.027 70 I HN 0.028 nan 8.210 nan 0.000 0.394 71 A N 1.252 124.185 122.820 0.188 0.000 1.978 71 A HA -0.176 4.131 4.320 -0.022 0.000 0.220 71 A C 1.717 179.339 177.584 0.063 0.000 1.170 71 A CA 1.570 53.678 52.037 0.119 0.000 0.636 71 A CB -0.888 18.177 19.000 0.109 0.000 0.810 71 A HN 0.627 nan 8.150 nan 0.000 0.448 72 Y N -0.407 119.913 120.300 0.034 0.000 2.466 72 Y HA 0.107 4.643 4.550 -0.023 0.000 0.272 72 Y C 1.176 177.088 175.900 0.020 0.000 1.169 72 Y CA 0.475 58.588 58.100 0.022 0.000 1.285 72 Y CB 0.439 38.911 38.460 0.020 0.000 1.078 72 Y HN 0.392 nan 8.280 nan 0.000 0.523 73 D N -2.315 118.174 120.400 0.149 0.000 2.486 73 D HA 0.116 4.742 4.640 -0.022 0.000 0.243 73 D C 0.066 176.395 176.300 0.048 0.000 1.146 73 D CA 0.325 54.379 54.000 0.089 0.000 0.821 73 D CB 0.857 41.707 40.800 0.083 0.000 1.201 73 D HN 0.023 nan 8.370 nan 0.000 0.525 74 S N -0.035 115.692 115.700 0.044 0.000 2.541 74 S HA 0.275 4.731 4.470 -0.022 0.000 0.271 74 S C -0.146 174.465 174.600 0.017 0.000 1.133 74 S CA -0.523 57.691 58.200 0.024 0.000 0.876 74 S CB 1.534 64.743 63.200 0.014 0.000 1.105 74 S HN -0.196 nan 8.310 nan 0.000 0.470 75 N N 1.502 120.208 118.700 0.010 0.000 2.412 75 N HA 0.084 4.810 4.740 -0.022 0.000 0.184 75 N C -0.108 175.402 175.510 0.000 0.000 1.101 75 N CA 0.306 53.358 53.050 0.003 0.000 0.881 75 N CB 0.067 38.556 38.487 0.003 0.000 0.969 75 N HN 0.597 nan 8.380 nan 0.000 0.459 76 T N 2.012 116.567 114.554 0.002 0.000 2.866 76 T HA 0.014 4.350 4.350 -0.022 0.000 0.293 76 T C 0.695 175.382 174.700 -0.023 0.000 1.005 76 T CA 0.360 62.455 62.100 -0.007 0.000 1.162 76 T CB 0.536 69.400 68.868 -0.007 0.000 0.968 76 T HN 0.013 nan 8.240 nan 0.000 0.530 77 R N 2.706 123.185 120.500 -0.034 0.000 2.198 77 R HA 0.410 4.737 4.340 -0.022 0.000 0.339 77 R C -0.690 175.551 176.300 -0.097 0.000 1.020 77 R CA -0.507 55.560 56.100 -0.054 0.000 0.864 77 R CB 0.842 31.116 30.300 -0.043 0.000 1.105 77 R HN 0.368 nan 8.270 nan 0.000 0.463 78 V N 4.858 124.683 119.914 -0.148 0.000 2.472 78 V HA 0.501 4.608 4.120 -0.022 0.000 0.290 78 V C 0.176 176.090 176.094 -0.299 0.000 1.037 78 V CA -0.574 61.550 62.300 -0.292 0.000 0.908 78 V CB 1.356 32.938 31.823 -0.403 0.000 0.985 78 V HN 0.813 nan 8.190 nan 0.000 0.454 79 R N 2.988 123.283 120.500 -0.342 0.000 2.710 79 R HA 0.564 4.890 4.340 -0.022 0.000 0.270 79 R C -1.267 174.909 176.300 -0.207 0.000 1.021 79 R CA -0.881 55.077 56.100 -0.236 0.000 0.889 79 R CB 1.749 31.969 30.300 -0.133 0.000 1.243 79 R HN 0.537 nan 8.270 nan 0.000 0.464 80 Q N 1.509 121.241 119.800 -0.114 0.000 2.230 80 Q HA 0.634 4.961 4.340 -0.022 0.000 0.248 80 Q C -0.964 175.014 176.000 -0.037 0.000 0.915 80 Q CA -0.022 55.768 55.803 -0.022 0.000 0.900 80 Q CB 1.858 30.600 28.738 0.006 0.000 1.229 80 Q HN 0.885 nan 8.270 nan 0.000 0.439 85 Y N 0.904 121.174 120.300 -0.049 0.000 2.298 85 Y HA -0.171 4.366 4.550 -0.022 0.000 0.287 85 Y C 3.033 178.763 175.900 -0.283 0.000 1.164 85 Y CA 2.148 60.222 58.100 -0.044 0.000 1.229 85 Y CB 0.120 38.640 38.460 0.101 0.000 0.977 85 Y HN 0.674 nan 8.280 nan 0.000 0.538 86 E N -0.174 119.800 120.200 -0.377 0.000 2.110 86 E HA -0.205 4.132 4.350 -0.022 0.000 0.193 86 E C 0.880 177.279 176.600 -0.335 0.000 0.988 86 E CA 1.546 57.472 56.400 -0.789 0.000 0.804 86 E CB -0.559 28.862 29.700 -0.465 0.000 0.745 86 E HN 0.505 nan 8.360 nan 0.000 0.458 87 D N 1.528 121.820 120.400 -0.180 0.000 2.378 87 D HA -0.080 4.547 4.640 -0.022 0.000 0.222 87 D C 1.672 177.932 176.300 -0.066 0.000 0.980 87 D CA 1.572 55.511 54.000 -0.103 0.000 0.907 87 D CB -0.146 40.604 40.800 -0.083 0.000 0.899 87 D HN 0.450 nan 8.370 nan 0.000 0.527 88 T N -2.119 112.404 114.554 -0.050 0.000 3.129 88 T HA 0.296 4.633 4.350 -0.022 0.000 0.251 88 T C 1.024 175.716 174.700 -0.014 0.000 1.117 88 T CA -0.172 61.918 62.100 -0.016 0.000 1.034 88 T CB 0.031 68.911 68.868 0.019 0.000 0.968 88 T HN 0.081 nan 8.240 nan 0.000 0.526 89 A N 0.887 123.703 122.820 -0.007 0.000 2.580 89 A HA 0.455 4.761 4.320 -0.022 0.000 0.244 89 A C 1.723 179.315 177.584 0.014 0.000 1.045 89 A CA 0.412 52.464 52.037 0.026 0.000 0.761 89 A CB -1.282 17.731 19.000 0.022 0.000 0.962 89 A HN 1.616 nan 8.150 nan 0.000 0.512 90 G N 2.273 111.087 108.800 0.023 0.000 2.143 90 G HA2 -0.206 3.741 3.960 -0.022 0.000 0.249 90 G HA3 -0.206 3.741 3.960 -0.022 0.000 0.249 90 G C 0.456 175.374 174.900 0.029 0.000 0.981 90 G CA 0.373 45.491 45.100 0.030 0.000 0.665 90 G HN 1.229 nan 8.290 nan 0.000 0.528 91 S N 0.222 115.929 115.700 0.012 0.000 2.572 91 S HA 0.316 4.773 4.470 -0.022 0.000 0.279 91 S C 1.039 175.681 174.600 0.069 0.000 1.341 91 S CA 0.077 58.290 58.200 0.023 0.000 1.043 91 S CB 1.042 64.234 63.200 -0.014 0.000 0.887 91 S HN 0.308 nan 8.310 nan 0.000 0.516 92 D N 0.573 121.019 120.400 0.078 0.000 2.277 92 D HA 0.119 4.745 4.640 -0.022 0.000 0.209 92 D C 0.005 176.385 176.300 0.133 0.000 0.970 92 D CA 0.922 54.982 54.000 0.100 0.000 0.874 92 D CB 0.437 41.282 40.800 0.074 0.000 0.982 92 D HN 0.227 nan 8.370 nan 0.000 0.504 93 V N 1.154 121.138 119.914 0.118 0.000 2.808 93 V HA 0.329 4.435 4.120 -0.022 0.000 0.308 93 V C -0.457 175.712 176.094 0.125 0.000 1.099 93 V CA -0.825 61.556 62.300 0.134 0.000 0.920 93 V CB 2.986 34.858 31.823 0.083 0.000 1.014 93 V HN -0.269 nan 8.190 nan 0.000 0.425 94 V N 4.385 124.404 119.914 0.174 0.000 2.444 94 V HA 0.475 4.582 4.120 -0.022 0.000 0.294 94 V C -0.298 175.865 176.094 0.116 0.000 1.022 94 V CA -0.690 61.687 62.300 0.129 0.000 0.850 94 V CB 1.965 33.864 31.823 0.127 0.000 0.992 94 V HN 0.611 nan 8.190 nan 0.000 0.426 95 V N 6.418 126.372 119.914 0.066 0.000 2.406 95 V HA 0.443 4.550 4.120 -0.022 0.000 0.272 95 V C 0.008 176.123 176.094 0.035 0.000 1.043 95 V CA -0.238 62.081 62.300 0.033 0.000 0.915 95 V CB 1.372 33.187 31.823 -0.015 0.000 0.988 95 V HN 0.674 nan 8.190 nan 0.000 0.466 96 I N 5.069 125.669 120.570 0.050 0.000 2.330 96 I HA 0.279 4.436 4.170 -0.022 0.000 0.286 96 I C 1.084 177.221 176.117 0.033 0.000 1.025 96 I CA -0.119 61.215 61.300 0.057 0.000 1.197 96 I CB 1.603 39.659 38.000 0.093 0.000 1.358 96 I HN 0.776 nan 8.210 nan 0.000 0.467 97 T N 1.236 115.793 114.554 0.004 0.000 3.010 97 T HA 0.334 4.671 4.350 -0.022 0.000 0.257 97 T C 0.867 175.569 174.700 0.003 0.000 1.020 97 T CA -0.218 61.877 62.100 -0.008 0.000 0.938 97 T CB 0.348 69.183 68.868 -0.054 0.000 1.049 97 T HN 0.493 nan 8.240 nan 0.000 0.522 98 A N 0.654 123.483 122.820 0.015 0.000 2.507 98 A HA 0.639 4.945 4.320 -0.022 0.000 0.235 98 A C 0.814 178.418 177.584 0.034 0.000 1.070 98 A CA 0.352 52.402 52.037 0.022 0.000 0.768 98 A CB -0.557 18.469 19.000 0.043 0.000 1.011 98 A HN 1.252 nan 8.150 nan 0.000 0.502 99 G N -0.044 108.772 108.800 0.027 0.000 2.384 99 G HA2 0.435 4.382 3.960 -0.022 0.000 0.300 99 G HA3 0.435 4.382 3.960 -0.022 0.000 0.300 99 G C -0.913 173.999 174.900 0.019 0.000 1.582 99 G CA -0.945 44.173 45.100 0.030 0.000 0.875 99 G HN 0.744 nan 8.290 nan 0.000 0.628 100 I N 2.849 123.430 120.570 0.020 0.000 2.496 100 I HA 0.247 4.403 4.170 -0.022 0.000 0.285 100 I C -1.443 174.679 176.117 0.008 0.000 1.080 100 I CA -1.387 59.920 61.300 0.012 0.000 1.404 100 I CB 1.399 39.405 38.000 0.011 0.000 1.403 100 I HN 0.232 nan 8.210 nan 0.000 0.539 101 P HA 0.187 nan 4.420 nan 0.000 0.281 101 P C -0.660 176.639 177.300 -0.002 0.000 1.249 101 P CA -0.729 62.371 63.100 -0.000 0.000 0.810 101 P CB 0.863 32.560 31.700 -0.005 0.000 1.008 102 R N 1.931 122.429 120.500 -0.003 0.000 2.623 102 R HA 0.052 4.379 4.340 -0.022 0.000 0.271 102 R C 0.410 176.706 176.300 -0.008 0.000 1.043 102 R CA 0.203 56.299 56.100 -0.006 0.000 1.083 102 R CB 0.324 30.619 30.300 -0.008 0.000 0.974 102 R HN 0.479 nan 8.270 nan 0.000 0.436 106 G N 0.787 109.581 108.800 -0.010 0.000 2.162 106 G HA2 -0.266 3.681 3.960 -0.022 0.000 0.260 106 G HA3 -0.266 3.681 3.960 -0.022 0.000 0.260 106 G C 0.153 175.046 174.900 -0.012 0.000 0.976 106 G CA 0.524 45.618 45.100 -0.011 0.000 0.655 106 G HN 0.829 nan 8.290 nan 0.000 0.533 107 Q N 1.486 121.278 119.800 -0.012 0.000 2.278 107 Q HA 0.551 4.877 4.340 -0.022 0.000 0.257 107 Q C 1.006 176.996 176.000 -0.015 0.000 0.928 107 Q CA 0.095 55.890 55.803 -0.013 0.000 0.932 107 Q CB 0.731 29.462 28.738 -0.012 0.000 1.221 107 Q HN 0.518 nan 8.270 nan 0.000 0.434 108 T N 0.558 115.102 114.554 -0.017 0.000 2.766 108 T HA 0.112 4.449 4.350 -0.022 0.000 0.295 108 T C 1.048 175.736 174.700 -0.019 0.000 1.024 108 T CA -0.254 61.834 62.100 -0.019 0.000 1.018 108 T CB 1.122 69.978 68.868 -0.020 0.000 1.002 108 T HN 0.879 nan 8.240 nan 0.000 0.532 109 R N 0.595 121.083 120.500 -0.020 0.000 2.083 109 R HA -0.064 4.262 4.340 -0.022 0.000 0.237 109 R C 2.202 178.493 176.300 -0.015 0.000 1.137 109 R CA 1.867 57.957 56.100 -0.018 0.000 0.951 109 R CB -0.696 29.591 30.300 -0.021 0.000 0.851 109 R HN 0.796 nan 8.270 nan 0.000 0.434 110 I N 1.470 122.029 120.570 -0.019 0.000 2.394 110 I HA -0.210 3.946 4.170 -0.022 0.000 0.251 110 I C 2.287 178.384 176.117 -0.033 0.000 1.136 110 I CA 1.351 62.636 61.300 -0.024 0.000 1.425 110 I CB -0.516 37.467 38.000 -0.028 0.000 1.079 110 I HN 0.429 nan 8.210 nan 0.000 0.425 111 D N 1.217 121.600 120.400 -0.029 0.000 2.183 111 D HA -0.169 4.458 4.640 -0.022 0.000 0.203 111 D C 2.184 178.468 176.300 -0.027 0.000 0.969 111 D CA 0.971 54.952 54.000 -0.030 0.000 0.842 111 D CB 0.202 40.987 40.800 -0.025 0.000 0.957 111 D HN 0.221 nan 8.370 nan 0.000 0.484 112 L N 1.257 122.468 121.223 -0.019 0.000 2.017 112 L HA -0.037 4.289 4.340 -0.022 0.000 0.208 112 L C 2.465 179.327 176.870 -0.014 0.000 1.073 112 L CA 2.166 56.999 54.840 -0.012 0.000 0.745 112 L CB -1.039 41.016 42.059 -0.006 0.000 0.894 112 L HN 0.038 nan 8.230 nan 0.000 0.432 113 A N -0.248 122.563 122.820 -0.016 0.000 1.859 113 A HA -0.197 4.110 4.320 -0.022 0.000 0.217 113 A C 2.395 179.945 177.584 -0.057 0.000 1.198 113 A CA 2.068 54.093 52.037 -0.021 0.000 0.629 113 A CB -1.831 17.159 19.000 -0.017 0.000 0.830 113 A HN 0.545 nan 8.150 nan 0.000 0.446 114 G N -0.721 108.034 108.800 -0.075 0.000 2.507 114 G HA2 -0.329 3.618 3.960 -0.022 0.000 0.221 114 G HA3 -0.329 3.618 3.960 -0.022 0.000 0.221 114 G C 1.142 176.000 174.900 -0.070 0.000 1.119 114 G CA 1.588 46.630 45.100 -0.097 0.000 0.751 114 G HN 0.512 nan 8.290 nan 0.000 0.574 115 D N -0.033 120.342 120.400 -0.041 0.000 2.149 115 D HA -0.018 4.609 4.640 -0.022 0.000 0.201 115 D C 2.299 178.593 176.300 -0.009 0.000 0.972 115 D CA 0.583 54.570 54.000 -0.022 0.000 0.835 115 D CB -0.023 40.769 40.800 -0.013 0.000 0.966 115 D HN 0.220 nan 8.370 nan 0.000 0.476 116 N N -0.147 118.551 118.700 -0.004 0.000 2.405 116 N HA 0.072 4.799 4.740 -0.022 0.000 0.175 116 N C 1.601 177.133 175.510 0.037 0.000 1.051 116 N CA 0.475 53.538 53.050 0.022 0.000 0.899 116 N CB 0.272 38.780 38.487 0.034 0.000 1.000 116 N HN 0.047 nan 8.380 nan 0.000 0.451 117 A N 2.403 125.216 122.820 -0.011 0.000 1.917 117 A HA -0.117 4.189 4.320 -0.022 0.000 0.219 117 A C -0.294 177.364 177.584 0.124 0.000 1.182 117 A CA 1.577 53.601 52.037 -0.023 0.000 0.633 117 A CB -1.464 17.290 19.000 -0.409 0.000 0.819 117 A HN 0.186 nan 8.150 nan 0.000 0.448 118 P HA -0.055 nan 4.420 nan 0.000 0.221 118 P C 1.305 178.654 177.300 0.082 0.000 1.150 118 P CA 0.722 63.872 63.100 0.084 0.000 0.800 118 P CB -0.072 31.651 31.700 0.038 0.000 0.787 119 I N -1.903 118.711 120.570 0.073 0.000 2.286 119 I HA -0.194 3.962 4.170 -0.022 0.000 0.245 119 I C 2.207 178.376 176.117 0.087 0.000 1.104 119 I CA 1.274 62.616 61.300 0.070 0.000 1.397 119 I CB -0.603 37.433 38.000 0.061 0.000 1.072 119 I HN -0.061 nan 8.210 nan 0.000 0.417 120 M N 0.469 120.139 119.600 0.115 0.000 2.086 120 M HA -0.194 4.273 4.480 -0.022 0.000 0.261 120 M C 2.170 178.527 176.300 0.095 0.000 1.067 120 M CA 1.813 57.188 55.300 0.124 0.000 1.116 120 M CB -1.198 31.508 32.600 0.177 0.000 1.348 120 M HN 0.258 nan 8.290 nan 0.000 0.407 121 E N 0.072 120.335 120.200 0.106 0.000 2.085 121 E HA -0.236 4.100 4.350 -0.022 0.000 0.194 121 E C 1.676 178.283 176.600 0.012 0.000 0.994 121 E CA 1.517 57.939 56.400 0.037 0.000 0.801 121 E CB -0.207 29.527 29.700 0.057 0.000 0.743 121 E HN 0.499 nan 8.360 nan 0.000 0.453 122 D N 0.793 121.207 120.400 0.024 0.000 2.097 122 D HA -0.135 4.492 4.640 -0.022 0.000 0.195 122 D C 1.881 178.144 176.300 -0.061 0.000 0.989 122 D CA 1.007 55.001 54.000 -0.011 0.000 0.827 122 D CB -0.050 40.759 40.800 0.015 0.000 0.966 122 D HN 0.089 nan 8.370 nan 0.000 0.456 123 I N 0.189 120.753 120.570 -0.010 0.000 2.179 123 I HA -0.253 3.903 4.170 -0.022 0.000 0.242 123 I C 2.601 178.663 176.117 -0.092 0.000 1.088 123 I CA 1.235 62.519 61.300 -0.027 0.000 1.357 123 I CB -0.444 37.627 38.000 0.119 0.000 1.051 123 I HN 0.201 nan 8.210 nan 0.000 0.409 124 Q N 0.274 120.072 119.800 -0.002 0.000 2.226 124 Q HA -0.216 4.110 4.340 -0.022 0.000 0.204 124 Q C 2.237 178.221 176.000 -0.028 0.000 0.975 124 Q CA 1.834 57.660 55.803 0.039 0.000 0.866 124 Q CB -0.019 28.756 28.738 0.062 0.000 0.915 124 Q HN 0.357 nan 8.270 nan 0.000 0.440 125 S N -0.809 114.842 115.700 -0.081 0.000 2.383 125 S HA -0.078 4.379 4.470 -0.022 0.000 0.227 125 S C 1.940 176.427 174.600 -0.187 0.000 1.026 125 S CA 1.306 59.443 58.200 -0.105 0.000 0.981 125 S CB -0.154 62.992 63.200 -0.089 0.000 0.818 125 S HN 0.466 nan 8.310 nan 0.000 0.472 126 S N 1.082 116.588 115.700 -0.323 0.000 2.371 126 S HA 0.131 4.588 4.470 -0.022 0.000 0.224 126 S C 1.715 176.059 174.600 -0.426 0.000 1.029 126 S CA 0.941 58.811 58.200 -0.549 0.000 0.978 126 S CB -0.307 62.113 63.200 -1.300 0.000 0.833 126 S HN 0.441 nan 8.310 nan 0.000 0.466 127 L N 1.197 122.230 121.223 -0.318 0.000 2.109 127 L HA -0.082 4.244 4.340 -0.022 0.000 0.207 127 L C 2.028 178.814 176.870 -0.140 0.000 1.086 127 L CA 0.900 55.649 54.840 -0.153 0.000 0.760 127 L CB -0.484 41.455 42.059 -0.199 0.000 0.910 127 L HN 0.168 nan 8.230 nan 0.000 0.437 128 D N 0.389 120.747 120.400 -0.070 0.000 2.221 128 D HA -0.210 4.416 4.640 -0.022 0.000 0.204 128 D C 1.901 178.137 176.300 -0.107 0.000 0.982 128 D CA 1.387 55.385 54.000 -0.004 0.000 0.857 128 D CB 0.040 40.845 40.800 0.007 0.000 0.934 128 D HN 0.606 nan 8.370 nan 0.000 0.475 129 E N -0.655 119.387 120.200 -0.263 0.000 2.427 129 E HA -0.117 4.220 4.350 -0.022 0.000 0.196 129 E C 0.970 177.250 176.600 -0.533 0.000 1.028 129 E CA 0.806 56.959 56.400 -0.411 0.000 0.864 129 E CB -0.091 29.299 29.700 -0.517 0.000 0.813 129 E HN 0.409 nan 8.360 nan 0.000 0.514 130 H N -0.613 118.440 119.070 -0.029 0.000 3.046 130 H HA 0.337 4.880 4.556 -0.022 0.000 0.262 130 H C 0.270 175.582 175.328 -0.026 0.000 1.044 130 H CA -0.223 55.814 56.048 -0.019 0.000 1.209 130 H CB 0.565 30.322 29.762 -0.008 0.000 1.507 130 H HN 0.078 nan 8.280 nan 0.000 0.507 131 N N 0.608 119.324 118.700 0.028 0.000 3.091 131 N HA 0.010 4.736 4.740 -0.022 0.000 0.329 131 N C -0.425 175.155 175.510 0.116 0.000 1.430 131 N CA -0.575 52.496 53.050 0.034 0.000 0.755 131 N CB 1.574 39.973 38.487 -0.146 0.000 1.626 131 N HN 0.060 nan 8.380 nan 0.000 0.614 132 D N 0.496 121.027 120.400 0.219 0.000 2.525 132 D HA -0.024 4.602 4.640 -0.022 0.000 0.235 132 D C -1.019 175.453 176.300 0.288 0.000 1.137 132 D CA 1.226 55.320 54.000 0.157 0.000 0.868 132 D CB -0.023 40.822 40.800 0.074 0.000 1.180 132 D HN 0.381 nan 8.370 nan 0.000 0.465 133 Y N 0.111 120.424 120.300 0.022 0.000 2.687 133 Y HA 0.416 4.955 4.550 -0.018 0.000 0.338 133 Y C -1.454 174.462 175.900 0.026 0.000 1.189 133 Y CA -1.258 56.859 58.100 0.028 0.000 1.097 133 Y CB 0.278 38.760 38.460 0.037 0.000 1.342 133 Y HN 0.191 nan 8.280 nan 0.000 0.461 134 I N 3.310 123.940 120.570 0.101 0.000 2.353 134 I HA 0.565 4.721 4.170 -0.022 0.000 0.293 134 I C -0.134 176.055 176.117 0.120 0.000 0.992 134 I CA -0.614 60.697 61.300 0.018 0.000 1.268 134 I CB 1.760 39.781 38.000 0.034 0.000 1.387 134 I HN 0.756 nan 8.210 nan 0.000 0.478 135 S N 6.873 122.602 115.700 0.049 0.000 2.503 135 S HA 0.723 5.180 4.470 -0.022 0.000 0.301 135 S C -0.907 173.738 174.600 0.075 0.000 1.087 135 S CA -0.793 57.485 58.200 0.130 0.000 1.042 135 S CB 2.178 65.475 63.200 0.162 0.000 1.043 135 S HN 0.445 nan 8.310 nan 0.000 0.489 136 L N 2.582 123.855 121.223 0.084 0.000 2.377 136 L HA 0.539 4.865 4.340 -0.022 0.000 0.270 136 L C -0.614 176.301 176.870 0.074 0.000 0.991 136 L CA 0.137 55.018 54.840 0.069 0.000 0.851 136 L CB 1.471 43.560 42.059 0.050 0.000 1.218 136 L HN 0.921 nan 8.230 nan 0.000 0.420 137 T N 2.247 116.855 114.554 0.090 0.000 2.799 137 T HA 0.397 4.733 4.350 -0.022 0.000 0.286 137 T C 1.083 175.861 174.700 0.130 0.000 0.973 137 T CA 0.239 62.397 62.100 0.096 0.000 1.035 137 T CB 1.297 70.221 68.868 0.093 0.000 0.932 137 T HN 0.736 nan 8.240 nan 0.000 0.469 138 T N -0.921 113.702 114.554 0.114 0.000 2.969 138 T HA 0.130 4.466 4.350 -0.022 0.000 0.250 138 T C 0.953 175.736 174.700 0.139 0.000 1.021 138 T CA -0.316 61.881 62.100 0.161 0.000 1.003 138 T CB 0.049 68.969 68.868 0.087 0.000 1.040 138 T HN 0.402 nan 8.240 nan 0.000 0.492 139 S N 3.184 118.944 115.700 0.100 0.000 2.702 139 S HA 0.119 4.575 4.470 -0.022 0.000 0.314 139 S C -0.052 174.609 174.600 0.102 0.000 1.244 139 S CA -0.146 58.107 58.200 0.088 0.000 1.058 139 S CB -0.198 63.050 63.200 0.079 0.000 0.783 139 S HN 0.539 nan 8.310 nan 0.000 0.503 140 N N 3.049 121.803 118.700 0.089 0.000 2.456 140 N HA 0.400 5.126 4.740 -0.022 0.000 0.296 140 N C -2.626 172.918 175.510 0.056 0.000 1.102 140 N CA -1.707 51.394 53.050 0.086 0.000 0.924 140 N CB 0.768 39.303 38.487 0.079 0.000 1.186 140 N HN 0.311 nan 8.380 nan 0.000 0.492 141 P HA -0.014 nan 4.420 nan 0.000 0.273 141 P C 0.890 178.246 177.300 0.094 0.000 1.319 141 P CA 0.024 63.161 63.100 0.061 0.000 0.885 141 P CB 0.881 32.604 31.700 0.039 0.000 1.015 142 V N 4.172 124.164 119.914 0.129 0.000 2.250 142 V HA -0.304 3.802 4.120 -0.022 0.000 0.253 142 V C 1.927 178.082 176.094 0.101 0.000 1.065 142 V CA 2.402 64.779 62.300 0.128 0.000 1.039 142 V CB -0.653 31.262 31.823 0.153 0.000 0.647 142 V HN 0.473 nan 8.190 nan 0.000 0.446 143 D N -0.513 119.945 120.400 0.098 0.000 2.106 143 D HA -0.194 4.433 4.640 -0.022 0.000 0.191 143 D C 2.094 178.447 176.300 0.088 0.000 0.997 143 D CA 2.090 56.137 54.000 0.078 0.000 0.834 143 D CB -0.199 40.654 40.800 0.088 0.000 0.956 143 D HN 0.456 nan 8.370 nan 0.000 0.448 144 L N 0.448 121.740 121.223 0.116 0.000 2.072 144 L HA -0.089 4.237 4.340 -0.022 0.000 0.205 144 L C 2.696 179.689 176.870 0.206 0.000 1.079 144 L CA 0.429 55.377 54.840 0.181 0.000 0.752 144 L CB -0.283 41.877 42.059 0.167 0.000 0.906 144 L HN 0.020 nan 8.230 nan 0.000 0.436 145 L N -0.138 121.178 121.223 0.155 0.000 2.083 145 L HA -0.224 4.103 4.340 -0.022 0.000 0.209 145 L C 2.278 179.252 176.870 0.174 0.000 1.083 145 L CA 1.400 56.343 54.840 0.171 0.000 0.752 145 L CB -0.551 41.583 42.059 0.126 0.000 0.899 145 L HN 0.392 nan 8.230 nan 0.000 0.433 146 N N 0.481 119.254 118.700 0.121 0.000 2.188 146 N HA -0.214 4.512 4.740 -0.022 0.000 0.184 146 N C 1.973 177.531 175.510 0.081 0.000 1.018 146 N CA 1.051 54.154 53.050 0.087 0.000 0.858 146 N CB -0.020 38.494 38.487 0.046 0.000 0.989 146 N HN 0.078 nan 8.380 nan 0.000 0.426 147 R N -1.069 119.467 120.500 0.060 0.000 2.096 147 R HA -0.185 4.142 4.340 -0.022 0.000 0.235 147 R C 2.042 178.380 176.300 0.064 0.000 1.127 147 R CA 1.493 57.584 56.100 -0.014 0.000 0.968 147 R CB -0.441 29.736 30.300 -0.205 0.000 0.861 147 R HN 0.392 nan 8.270 nan 0.000 0.440 148 H N 0.444 119.585 119.070 0.118 0.000 2.319 148 H HA -0.094 4.449 4.556 -0.022 0.000 0.299 148 H C 1.890 177.286 175.328 0.113 0.000 1.092 148 H CA 2.063 58.238 56.048 0.212 0.000 1.302 148 H CB -0.287 29.619 29.762 0.240 0.000 1.373 148 H HN 0.159 nan 8.280 nan 0.000 0.497 149 L N -0.860 120.398 121.223 0.058 0.000 2.013 149 L HA -0.266 4.060 4.340 -0.022 0.000 0.212 149 L C 2.310 179.161 176.870 -0.032 0.000 1.073 149 L CA 1.855 56.691 54.840 -0.007 0.000 0.753 149 L CB -0.592 41.504 42.059 0.061 0.000 0.890 149 L HN 0.369 nan 8.230 nan 0.000 0.432 150 Y N 0.673 120.913 120.300 -0.099 0.000 2.163 150 Y HA -0.221 4.314 4.550 -0.025 0.000 0.288 150 Y C 2.566 178.394 175.900 -0.120 0.000 1.136 150 Y CA 1.519 59.550 58.100 -0.114 0.000 1.147 150 Y CB -0.109 38.279 38.460 -0.119 0.000 0.987 150 Y HN 0.117 nan 8.280 nan 0.000 0.509 151 E N 0.576 120.607 120.200 -0.281 0.000 2.077 151 E HA -0.182 4.154 4.350 -0.022 0.000 0.193 151 E C 2.327 178.738 176.600 -0.315 0.000 0.989 151 E CA 1.310 57.507 56.400 -0.338 0.000 0.800 151 E CB -0.736 28.945 29.700 -0.032 0.000 0.746 151 E HN 0.588 nan 8.360 nan 0.000 0.452 152 A N 1.070 123.697 122.820 -0.321 0.000 2.072 152 A HA 0.194 4.501 4.320 -0.022 0.000 0.216 152 A C 1.474 178.929 177.584 -0.216 0.000 1.156 152 A CA 1.098 52.960 52.037 -0.292 0.000 0.701 152 A CB -0.216 18.510 19.000 -0.456 0.000 0.816 152 A HN 0.228 nan 8.150 nan 0.000 0.458 153 G N -1.486 107.180 108.800 -0.225 0.000 2.828 153 G HA2 0.369 4.316 3.960 -0.022 0.000 0.244 153 G HA3 0.369 4.316 3.960 -0.022 0.000 0.244 153 G C -0.119 174.668 174.900 -0.188 0.000 1.365 153 G CA 0.614 45.615 45.100 -0.164 0.000 1.041 153 G HN 0.349 nan 8.290 nan 0.000 0.560 154 D N -1.972 118.348 120.400 -0.133 0.000 2.513 154 D HA 0.284 4.910 4.640 -0.022 0.000 0.222 154 D C 0.610 176.854 176.300 -0.093 0.000 1.210 154 D CA -0.481 53.449 54.000 -0.118 0.000 0.825 154 D CB 0.286 41.038 40.800 -0.079 0.000 1.037 154 D HN 0.351 nan 8.370 nan 0.000 0.506 155 R N 0.566 121.006 120.500 -0.100 0.000 2.459 155 R HA 0.532 4.858 4.340 -0.022 0.000 0.281 155 R C 0.540 176.845 176.300 0.008 0.000 1.050 155 R CA -0.393 55.656 56.100 -0.085 0.000 1.055 155 R CB 1.467 31.656 30.300 -0.184 0.000 1.045 155 R HN 0.142 nan 8.270 nan 0.000 0.495 156 S N 0.618 116.325 115.700 0.011 0.000 2.572 156 S HA -0.046 4.410 4.470 -0.022 0.000 0.267 156 S C 1.455 176.099 174.600 0.073 0.000 1.361 156 S CA -0.244 57.995 58.200 0.066 0.000 1.009 156 S CB 0.558 63.763 63.200 0.008 0.000 0.888 156 S HN 0.716 nan 8.310 nan 0.000 0.553 157 R N 1.320 121.828 120.500 0.014 0.000 2.189 157 R HA -0.008 4.318 4.340 -0.022 0.000 0.223 157 R C 1.065 177.260 176.300 -0.175 0.000 1.092 157 R CA 1.530 57.486 56.100 -0.240 0.000 0.989 157 R CB -0.377 29.591 30.300 -0.553 0.000 0.876 157 R HN 0.511 nan 8.270 nan 0.000 0.457 158 E N 1.222 121.355 120.200 -0.112 0.000 2.409 158 E HA -0.106 4.231 4.350 -0.022 0.000 0.198 158 E C 1.351 177.904 176.600 -0.078 0.000 1.024 158 E CA 1.025 57.369 56.400 -0.094 0.000 0.861 158 E CB 0.076 29.734 29.700 -0.069 0.000 0.788 158 E HN 0.577 nan 8.360 nan 0.000 0.521 159 Q N -0.403 119.351 119.800 -0.077 0.000 2.319 159 Q HA 0.149 4.476 4.340 -0.022 0.000 0.209 159 Q C -0.248 175.700 176.000 -0.087 0.000 0.884 159 Q CA 0.114 55.867 55.803 -0.084 0.000 0.938 159 Q CB 1.253 29.921 28.738 -0.116 0.000 1.098 159 Q HN 0.056 nan 8.270 nan 0.000 0.517 160 V N 2.801 122.671 119.914 -0.073 0.000 2.217 160 V HA 0.288 4.395 4.120 -0.022 0.000 0.264 160 V C -0.244 175.818 176.094 -0.054 0.000 1.107 160 V CA -0.217 62.056 62.300 -0.046 0.000 0.913 160 V CB -0.001 31.827 31.823 0.009 0.000 1.153 160 V HN 0.167 nan 8.190 nan 0.000 0.469 161 I N 2.909 123.459 120.570 -0.032 0.000 2.353 161 I HA 0.607 4.763 4.170 -0.022 0.000 0.293 161 I C 1.009 177.131 176.117 0.008 0.000 0.992 161 I CA -0.130 61.152 61.300 -0.029 0.000 1.268 161 I CB 1.422 39.410 38.000 -0.019 0.000 1.387 161 I HN 0.535 nan 8.210 nan 0.000 0.478 162 G N 5.328 114.122 108.800 -0.010 0.000 2.356 162 G HA2 0.490 4.437 3.960 -0.022 0.000 0.322 162 G HA3 0.490 4.437 3.960 -0.022 0.000 0.322 162 G C -1.198 173.716 174.900 0.023 0.000 1.125 162 G CA -0.342 44.772 45.100 0.023 0.000 0.885 162 G HN 0.451 nan 8.290 nan 0.000 0.467 163 F N 2.234 122.140 119.950 -0.072 0.000 2.399 163 F HA 0.663 5.176 4.527 -0.022 0.000 0.334 163 F C 0.883 176.550 175.800 -0.221 0.000 1.097 163 F CA 0.871 58.802 58.000 -0.114 0.000 1.076 163 F CB 2.083 41.034 39.000 -0.081 0.000 1.162 163 F HN 0.738 nan 8.300 nan 0.000 0.495 164 G N 2.784 110.711 108.800 -1.455 0.000 4.426 164 G HA2 -0.055 3.891 3.960 -0.022 0.000 0.182 164 G HA3 -0.055 3.891 3.960 -0.022 0.000 0.182 164 G C 1.239 175.499 174.900 -1.066 0.000 1.373 164 G CA 0.178 44.391 45.100 -1.479 0.000 0.879 164 G HN 1.111 nan 8.290 nan 0.000 0.294 165 G N 1.067 109.495 108.800 -0.621 0.000 2.503 165 G HA2 -0.195 3.751 3.960 -0.022 0.000 0.221 165 G HA3 -0.195 3.751 3.960 -0.022 0.000 0.221 165 G C 1.688 176.402 174.900 -0.310 0.000 1.131 165 G CA 2.105 46.999 45.100 -0.343 0.000 0.756 165 G HN 0.688 nan 8.290 nan 0.000 0.572 166 R N 0.286 120.519 120.500 -0.445 0.000 2.115 166 R HA 0.029 4.356 4.340 -0.022 0.000 0.230 166 R C 2.242 178.485 176.300 -0.095 0.000 1.111 166 R CA 1.431 57.410 56.100 -0.203 0.000 0.976 166 R CB -0.649 29.604 30.300 -0.079 0.000 0.870 166 R HN 0.416 nan 8.270 nan 0.000 0.445 167 L N -0.152 120.904 121.223 -0.277 0.000 2.162 167 L HA 0.111 4.437 4.340 -0.022 0.000 0.205 167 L C 1.069 177.965 176.870 0.043 0.000 1.086 167 L CA 1.756 56.605 54.840 0.014 0.000 0.778 167 L CB -0.407 41.703 42.059 0.086 0.000 0.928 167 L HN 0.055 nan 8.230 nan 0.000 0.446 168 D N -0.260 120.125 120.400 -0.025 0.000 2.117 168 D HA -0.125 4.502 4.640 -0.022 0.000 0.198 168 D C 2.141 178.494 176.300 0.088 0.000 0.982 168 D CA 1.584 55.614 54.000 0.051 0.000 0.828 168 D CB 0.001 40.813 40.800 0.020 0.000 0.967 168 D HN 0.395 nan 8.370 nan 0.000 0.464 169 S N 0.692 116.437 115.700 0.075 0.000 2.423 169 S HA -0.064 4.392 4.470 -0.022 0.000 0.231 169 S C 2.087 176.814 174.600 0.212 0.000 1.014 169 S CA 0.835 59.142 58.200 0.179 0.000 0.965 169 S CB -0.029 63.253 63.200 0.137 0.000 0.785 169 S HN 0.343 nan 8.310 nan 0.000 0.495 170 A N 2.314 125.235 122.820 0.168 0.000 1.873 170 A HA -0.085 4.222 4.320 -0.022 0.000 0.215 170 A C 2.171 179.882 177.584 0.210 0.000 1.186 170 A CA 1.129 53.271 52.037 0.175 0.000 0.616 170 A CB -0.446 18.654 19.000 0.166 0.000 0.823 170 A HN 0.398 nan 8.150 nan 0.000 0.442 171 R N -1.893 118.738 120.500 0.218 0.000 2.081 171 R HA -0.121 4.206 4.340 -0.022 0.000 0.235 171 R C 2.012 178.497 176.300 0.308 0.000 1.131 171 R CA 1.509 57.766 56.100 0.263 0.000 0.960 171 R CB -0.551 29.876 30.300 0.210 0.000 0.856 171 R HN 0.545 nan 8.270 nan 0.000 0.436 172 F N 2.075 122.073 119.950 0.080 0.000 2.069 172 F HA -0.189 4.325 4.527 -0.022 0.000 0.298 172 F C 2.191 178.017 175.800 0.044 0.000 1.113 172 F CA 1.544 59.557 58.000 0.022 0.000 1.214 172 F CB -0.345 38.628 39.000 -0.045 0.000 0.978 172 F HN -0.169 nan 8.300 nan 0.000 0.474 173 R N -1.493 119.016 120.500 0.016 0.000 2.091 173 R HA -0.248 4.078 4.340 -0.022 0.000 0.238 173 R C 2.212 178.525 176.300 0.021 0.000 1.136 173 R CA 1.815 57.867 56.100 -0.080 0.000 0.959 173 R CB -1.114 29.196 30.300 0.016 0.000 0.856 173 R HN 0.441 nan 8.270 nan 0.000 0.437 174 Y N 1.763 122.080 120.300 0.028 0.000 2.128 174 Y HA -0.240 4.296 4.550 -0.023 0.000 0.284 174 Y C 2.138 178.072 175.900 0.057 0.000 1.154 174 Y CA 1.609 59.739 58.100 0.049 0.000 1.149 174 Y CB -0.496 38.009 38.460 0.074 0.000 0.976 174 Y HN -0.091 nan 8.280 nan 0.000 0.505 175 V N -1.409 118.383 119.914 -0.203 0.000 2.626 175 V HA -0.198 3.909 4.120 -0.022 0.000 0.252 175 V C 2.215 178.237 176.094 -0.121 0.000 1.067 175 V CA 1.775 63.922 62.300 -0.255 0.000 1.081 175 V CB -1.134 30.685 31.823 -0.006 0.000 0.686 175 V HN 0.440 nan 8.190 nan 0.000 0.468 176 L N 1.860 123.028 121.223 -0.092 0.000 2.093 176 L HA -0.092 4.235 4.340 -0.022 0.000 0.208 176 L C 2.980 179.900 176.870 0.083 0.000 1.085 176 L CA 1.755 56.601 54.840 0.011 0.000 0.755 176 L CB -0.627 41.288 42.059 -0.239 0.000 0.904 176 L HN 0.603 nan 8.230 nan 0.000 0.435 177 S N -1.070 114.607 115.700 -0.039 0.000 2.406 177 S HA -0.117 4.340 4.470 -0.022 0.000 0.228 177 S C 1.781 176.380 174.600 -0.001 0.000 1.020 177 S CA 0.574 58.776 58.200 0.004 0.000 0.965 177 S CB -0.181 63.023 63.200 0.007 0.000 0.798 177 S HN 0.348 nan 8.310 nan 0.000 0.488 178 E N 1.469 121.591 120.200 -0.129 0.000 2.047 178 E HA -0.108 4.228 4.350 -0.022 0.000 0.191 178 E C 2.129 178.716 176.600 -0.022 0.000 0.987 178 E CA 1.416 57.746 56.400 -0.117 0.000 0.799 178 E CB -0.525 29.026 29.700 -0.248 0.000 0.752 178 E HN 0.664 nan 8.360 nan 0.000 0.449 179 E N 0.315 120.526 120.200 0.019 0.000 2.058 179 E HA -0.155 4.182 4.350 -0.022 0.000 0.194 179 E C 1.501 178.066 176.600 -0.058 0.000 0.997 179 E CA 1.196 57.602 56.400 0.010 0.000 0.801 179 E CB -0.288 29.469 29.700 0.094 0.000 0.746 179 E HN 0.177 nan 8.360 nan 0.000 0.450 180 F N 0.225 120.169 119.950 -0.010 0.000 2.776 180 F HA 0.183 4.696 4.527 -0.022 0.000 0.300 180 F C 0.391 176.182 175.800 -0.015 0.000 1.116 180 F CA 0.566 58.562 58.000 -0.007 0.000 1.375 180 F CB -0.010 38.989 39.000 -0.002 0.000 1.109 180 F HN -0.045 nan 8.300 nan 0.000 0.585 181 D N 0.826 121.304 120.400 0.131 0.000 2.737 181 D HA -0.157 4.469 4.640 -0.022 0.000 0.238 181 D C -0.407 175.942 176.300 0.082 0.000 1.157 181 D CA 0.699 54.743 54.000 0.073 0.000 0.694 181 D CB -0.788 40.035 40.800 0.039 0.000 1.021 181 D HN 0.327 nan 8.370 nan 0.000 0.420 182 A N 0.986 123.857 122.820 0.086 0.000 2.413 182 A HA 0.792 5.099 4.320 -0.022 0.000 0.307 182 A C -2.645 174.963 177.584 0.040 0.000 1.087 182 A CA -1.550 50.522 52.037 0.058 0.000 0.750 182 A CB 1.473 20.503 19.000 0.050 0.000 1.296 182 A HN 0.138 nan 8.150 nan 0.000 0.423 183 P HA 0.036 nan 4.420 nan 0.000 0.264 183 P C 0.984 178.301 177.300 0.029 0.000 1.193 183 P CA 0.078 63.197 63.100 0.032 0.000 0.763 183 P CB 0.772 32.485 31.700 0.022 0.000 0.810 184 V N 3.798 123.741 119.914 0.048 0.000 2.720 184 V HA -0.242 3.865 4.120 -0.022 0.000 0.256 184 V C 1.577 177.688 176.094 0.028 0.000 1.082 184 V CA 1.945 64.275 62.300 0.049 0.000 1.101 184 V CB -0.718 31.166 31.823 0.101 0.000 0.693 184 V HN 0.550 nan 8.190 nan 0.000 0.479 185 Q N -0.365 119.449 119.800 0.024 0.000 2.444 185 Q HA 0.011 4.338 4.340 -0.022 0.000 0.206 185 Q C 0.837 176.838 176.000 0.003 0.000 0.948 185 Q CA 0.517 56.329 55.803 0.015 0.000 0.946 185 Q CB -0.004 28.743 28.738 0.014 0.000 1.027 185 Q HN 0.611 nan 8.270 nan 0.000 0.513 186 N N -0.544 118.152 118.700 -0.006 0.000 2.203 186 N HA 0.071 4.798 4.740 -0.022 0.000 0.207 186 N C -0.789 174.691 175.510 -0.050 0.000 1.130 186 N CA 0.145 53.182 53.050 -0.021 0.000 0.861 186 N CB 1.165 39.642 38.487 -0.017 0.000 1.005 186 N HN -0.102 nan 8.380 nan 0.000 0.507 187 V N 0.784 120.666 119.914 -0.053 0.000 2.398 187 V HA 0.332 4.438 4.120 -0.022 0.000 0.286 187 V C 0.047 176.094 176.094 -0.079 0.000 1.026 187 V CA -0.884 61.355 62.300 -0.101 0.000 0.868 187 V CB 2.112 33.865 31.823 -0.115 0.000 0.982 187 V HN 0.072 nan 8.190 nan 0.000 0.443 188 E N 3.070 123.211 120.200 -0.100 0.000 2.185 188 E HA 0.686 5.023 4.350 -0.022 0.000 0.261 188 E C -0.339 176.217 176.600 -0.073 0.000 0.879 188 E CA -0.383 55.985 56.400 -0.053 0.000 0.756 188 E CB 1.671 31.349 29.700 -0.036 0.000 1.152 188 E HN 0.899 nan 8.360 nan 0.000 0.416 189 G N 2.147 110.931 108.800 -0.025 0.000 2.733 189 G HA2 0.552 4.498 3.960 -0.022 0.000 0.297 189 G HA3 0.552 4.498 3.960 -0.022 0.000 0.297 189 G C -1.087 173.988 174.900 0.292 0.000 1.422 189 G CA -0.364 44.755 45.100 0.032 0.000 0.942 189 G HN 0.369 nan 8.290 nan 0.000 0.510 190 T N 1.287 116.106 114.554 0.442 0.000 2.909 190 T HA 0.571 4.908 4.350 -0.022 0.000 0.299 190 T C -0.835 173.934 174.700 0.116 0.000 1.073 190 T CA -0.468 61.825 62.100 0.323 0.000 0.999 190 T CB 1.547 70.662 68.868 0.411 0.000 1.098 190 T HN 0.357 nan 8.240 nan 0.000 0.477 191 I N 3.394 123.947 120.570 -0.028 0.000 2.389 191 I HA 0.466 4.623 4.170 -0.022 0.000 0.288 191 I C -0.253 175.780 176.117 -0.140 0.000 0.999 191 I CA -0.551 60.628 61.300 -0.202 0.000 1.129 191 I CB 1.328 39.194 38.000 -0.223 0.000 1.288 191 I HN 0.469 nan 8.210 nan 0.000 0.444 192 L N 4.092 125.221 121.223 -0.157 0.000 2.347 192 L HA 0.866 5.192 4.340 -0.022 0.000 0.268 192 L C 1.028 177.818 176.870 -0.133 0.000 1.019 192 L CA -0.442 54.311 54.840 -0.145 0.000 0.806 192 L CB 1.486 43.436 42.059 -0.181 0.000 1.339 192 L HN 0.800 nan 8.230 nan 0.000 0.463 193 G N 0.566 109.343 108.800 -0.038 0.000 2.525 193 G HA2 -0.262 3.684 3.960 -0.022 0.000 0.248 193 G HA3 -0.262 3.684 3.960 -0.022 0.000 0.248 193 G C -0.283 174.606 174.900 -0.019 0.000 1.238 193 G CA 0.101 45.133 45.100 -0.114 0.000 0.926 193 G HN 0.769 nan 8.290 nan 0.000 0.574 194 E N 0.089 120.220 120.200 -0.115 0.000 2.392 194 E HA 0.262 4.598 4.350 -0.022 0.000 0.264 194 E C 0.399 177.004 176.600 0.007 0.000 1.024 194 E CA -0.093 56.288 56.400 -0.033 0.000 0.903 194 E CB 0.306 29.956 29.700 -0.084 0.000 0.963 194 E HN 0.690 nan 8.360 nan 0.000 0.432 195 H N 3.242 122.273 119.070 -0.066 0.000 2.820 195 H HA 0.352 4.894 4.556 -0.023 0.000 0.291 195 H C -0.189 175.104 175.328 -0.059 0.000 1.412 195 H CA 0.471 56.472 56.048 -0.079 0.000 1.176 195 H CB -0.342 29.371 29.762 -0.081 0.000 1.467 195 H HN 0.542 nan 8.280 nan 0.000 0.517 196 G N -0.146 108.574 108.800 -0.133 0.000 2.726 196 G HA2 -0.040 3.907 3.960 -0.022 0.000 0.198 196 G HA3 -0.040 3.907 3.960 -0.022 0.000 0.198 196 G C 0.059 174.887 174.900 -0.120 0.000 1.195 196 G CA 0.020 45.017 45.100 -0.171 0.000 0.951 196 G HN 0.286 nan 8.290 nan 0.000 0.532 197 D N 0.034 120.374 120.400 -0.100 0.000 2.178 197 D HA 0.124 4.751 4.640 -0.022 0.000 0.202 197 D C 1.872 178.114 176.300 -0.096 0.000 0.974 197 D CA 1.584 55.534 54.000 -0.085 0.000 0.841 197 D CB -0.089 40.670 40.800 -0.068 0.000 0.953 197 D HN 0.517 nan 8.370 nan 0.000 0.478 198 A N 0.753 123.504 122.820 -0.115 0.000 3.105 198 A HA 0.187 4.494 4.320 -0.022 0.000 0.272 198 A C 0.249 177.722 177.584 -0.185 0.000 1.466 198 A CA -0.531 51.416 52.037 -0.151 0.000 1.101 198 A CB -0.867 18.030 19.000 -0.173 0.000 1.065 198 A HN 0.438 nan 8.150 nan 0.000 0.643 199 Q N -0.780 118.927 119.800 -0.156 0.000 2.368 199 Q HA 0.495 4.822 4.340 -0.022 0.000 0.237 199 Q C -0.845 175.031 176.000 -0.207 0.000 0.987 199 Q CA -0.434 55.268 55.803 -0.169 0.000 0.896 199 Q CB 1.139 29.789 28.738 -0.146 0.000 1.241 199 Q HN 0.081 nan 8.270 nan 0.000 0.485 200 V N 2.552 122.329 119.914 -0.229 0.000 2.313 200 V HA 0.280 4.387 4.120 -0.022 0.000 0.262 200 V C -2.185 173.758 176.094 -0.252 0.000 1.011 200 V CA -1.640 60.516 62.300 -0.241 0.000 0.858 200 V CB 0.635 32.304 31.823 -0.256 0.000 1.104 200 V HN 0.786 nan 8.190 nan 0.000 0.456 201 P HA 0.040 nan 4.420 nan 0.000 0.263 201 P C -0.051 177.028 177.300 -0.368 0.000 1.195 201 P CA 0.379 63.087 63.100 -0.654 0.000 0.762 201 P CB 1.578 32.707 31.700 -0.952 0.000 0.799 202 V N 5.203 124.971 119.914 -0.243 0.000 2.112 202 V HA 0.077 4.184 4.120 -0.022 0.000 0.271 202 V C 1.368 177.555 176.094 0.154 0.000 1.465 202 V CA -0.035 62.307 62.300 0.070 0.000 1.419 202 V CB -1.634 30.329 31.823 0.233 0.000 1.409 202 V HN 0.409 nan 8.190 nan 0.000 0.495 203 F N 1.661 121.732 119.950 0.202 0.000 2.250 203 F HA -0.214 4.300 4.527 -0.022 0.000 0.301 203 F C 2.671 178.639 175.800 0.282 0.000 1.077 203 F CA 1.676 59.792 58.000 0.194 0.000 1.348 203 F CB -0.345 38.660 39.000 0.009 0.000 1.040 203 F HN 0.565 nan 8.300 nan 0.000 0.509 204 S N -0.448 115.502 115.700 0.416 0.000 2.507 204 S HA -0.120 4.337 4.470 -0.022 0.000 0.235 204 S C 1.377 176.089 174.600 0.187 0.000 0.988 204 S CA 0.834 59.209 58.200 0.292 0.000 0.944 204 S CB -0.346 62.996 63.200 0.237 0.000 0.762 204 S HN 0.465 nan 8.310 nan 0.000 0.526 205 K N 0.591 121.085 120.400 0.157 0.000 2.447 205 K HA 0.337 4.644 4.320 -0.022 0.000 0.205 205 K C -0.585 176.035 176.600 0.034 0.000 1.059 205 K CA -0.171 56.131 56.287 0.024 0.000 1.065 205 K CB 1.178 33.596 32.500 -0.136 0.000 0.885 205 K HN 0.163 nan 8.250 nan 0.000 0.545 206 V N 2.228 122.227 119.914 0.141 0.000 2.673 206 V HA 0.017 4.124 4.120 -0.022 0.000 0.303 206 V C 0.203 176.300 176.094 0.005 0.000 1.046 206 V CA 0.405 62.757 62.300 0.085 0.000 1.126 206 V CB 0.623 32.579 31.823 0.223 0.000 0.934 206 V HN 0.237 nan 8.190 nan 0.000 0.487 207 R N 3.391 123.840 120.500 -0.085 0.000 2.538 207 R HA 0.682 5.009 4.340 -0.022 0.000 0.292 207 R C -2.021 174.174 176.300 -0.175 0.000 1.008 207 R CA -0.467 55.566 56.100 -0.111 0.000 0.896 207 R CB 2.022 32.275 30.300 -0.078 0.000 1.187 207 R HN 0.506 nan 8.270 nan 0.000 0.440 208 V N 5.292 125.078 119.914 -0.214 0.000 2.443 208 V HA 0.254 4.360 4.120 -0.022 0.000 0.293 208 V C 0.091 176.114 176.094 -0.118 0.000 1.021 208 V CA -0.438 61.725 62.300 -0.229 0.000 0.848 208 V CB 1.598 33.154 31.823 -0.444 0.000 0.998 208 V HN 1.021 nan 8.190 nan 0.000 0.424 209 D N 2.114 122.470 120.400 -0.073 0.000 3.324 209 D HA -0.217 4.410 4.640 -0.022 0.000 0.183 209 D C 0.614 176.894 176.300 -0.034 0.000 1.646 209 D CA 2.792 56.771 54.000 -0.036 0.000 2.139 209 D CB -0.635 40.156 40.800 -0.015 0.000 1.346 209 D HN 1.340 nan 8.370 nan 0.000 0.405 210 T N -3.792 110.732 114.554 -0.050 0.000 3.053 210 T HA 0.079 4.416 4.350 -0.022 0.000 0.318 210 T C -2.056 172.608 174.700 -0.060 0.000 1.714 210 T CA -0.378 61.695 62.100 -0.045 0.000 0.996 210 T CB 0.067 68.915 68.868 -0.033 0.000 2.049 210 T HN -0.094 nan 8.240 nan 0.000 0.543 211 D N 3.188 123.561 120.400 -0.044 0.000 2.460 211 D HA 0.414 5.041 4.640 -0.022 0.000 0.268 211 D C -1.507 174.764 176.300 -0.048 0.000 1.153 211 D CA -0.773 53.205 54.000 -0.036 0.000 0.929 211 D CB 1.136 41.926 40.800 -0.018 0.000 1.015 211 D HN 0.585 nan 8.370 nan 0.000 0.502 220 F N 0.968 120.917 119.950 -0.001 0.000 2.518 220 F HA 0.337 4.850 4.527 -0.022 0.000 0.323 220 F C 0.891 176.597 175.800 -0.158 0.000 1.129 220 F CA -0.602 57.348 58.000 -0.083 0.000 0.920 220 F CB 1.893 40.782 39.000 -0.185 0.000 1.160 220 F HN 0.338 nan 8.300 nan 0.000 0.440 221 S N 1.076 116.792 115.700 0.028 0.000 2.645 221 S HA 0.440 4.897 4.470 -0.022 0.000 0.266 221 S C 1.320 175.852 174.600 -0.113 0.000 1.258 221 S CA -0.157 58.014 58.200 -0.048 0.000 0.990 221 S CB 1.302 64.478 63.200 -0.041 0.000 0.967 221 S HN 0.859 nan 8.310 nan 0.000 0.556 222 G N 0.252 108.971 108.800 -0.133 0.000 2.442 222 G HA2 -0.165 3.782 3.960 -0.022 0.000 0.219 222 G HA3 -0.165 3.782 3.960 -0.022 0.000 0.219 222 G C 0.940 175.760 174.900 -0.133 0.000 1.141 222 G CA 0.790 45.785 45.100 -0.175 0.000 0.763 222 G HN 0.792 nan 8.290 nan 0.000 0.554 223 D N 0.600 120.951 120.400 -0.082 0.000 2.149 223 D HA -0.046 4.581 4.640 -0.022 0.000 0.201 223 D C 2.397 178.672 176.300 -0.042 0.000 0.972 223 D CA 0.840 54.808 54.000 -0.053 0.000 0.835 223 D CB -0.064 40.714 40.800 -0.036 0.000 0.966 223 D HN 0.457 nan 8.370 nan 0.000 0.476 224 E N 0.938 121.121 120.200 -0.028 0.000 2.106 224 E HA -0.108 4.228 4.350 -0.022 0.000 0.192 224 E C 2.053 178.643 176.600 -0.017 0.000 0.984 224 E CA 0.703 57.125 56.400 0.036 0.000 0.806 224 E CB 0.139 29.928 29.700 0.150 0.000 0.750 224 E HN 0.230 nan 8.360 nan 0.000 0.458 225 K N 0.603 120.873 120.400 -0.216 0.000 2.002 225 K HA -0.171 4.136 4.320 -0.022 0.000 0.209 225 K C 2.569 179.096 176.600 -0.123 0.000 1.048 225 K CA 1.598 57.587 56.287 -0.496 0.000 0.930 225 K CB -0.290 31.684 32.500 -0.877 0.000 0.714 225 K HN 0.176 nan 8.250 nan 0.000 0.438 226 E N 1.658 121.806 120.200 -0.087 0.000 2.118 226 E HA -0.292 4.045 4.350 -0.022 0.000 0.195 226 E C 1.878 178.497 176.600 0.033 0.000 0.992 226 E CA 1.843 58.239 56.400 -0.006 0.000 0.804 226 E CB -0.693 28.996 29.700 -0.018 0.000 0.741 226 E HN 0.316 nan 8.360 nan 0.000 0.458 227 Q N -0.086 119.730 119.800 0.026 0.000 2.050 227 Q HA 0.022 4.348 4.340 -0.022 0.000 0.202 227 Q C 2.156 178.209 176.000 0.088 0.000 0.980 227 Q CA 1.623 57.454 55.803 0.046 0.000 0.840 227 Q CB -0.431 28.327 28.738 0.034 0.000 0.898 227 Q HN 0.606 nan 8.270 nan 0.000 0.424 228 L N -0.333 120.969 121.223 0.131 0.000 2.083 228 L HA -0.146 4.181 4.340 -0.022 0.000 0.209 228 L C 2.179 179.185 176.870 0.227 0.000 1.083 228 L CA 0.886 55.855 54.840 0.215 0.000 0.752 228 L CB -0.310 41.954 42.059 0.343 0.000 0.899 228 L HN 0.302 nan 8.230 nan 0.000 0.433 229 L N -1.170 120.182 121.223 0.215 0.000 2.291 229 L HA -0.043 4.283 4.340 -0.022 0.000 0.214 229 L C 2.526 179.460 176.870 0.106 0.000 1.120 229 L CA 0.825 55.763 54.840 0.165 0.000 0.799 229 L CB -0.919 41.235 42.059 0.159 0.000 0.925 229 L HN 0.283 nan 8.230 nan 0.000 0.446 230 G N -0.171 108.684 108.800 0.092 0.000 2.394 230 G HA2 -0.205 3.741 3.960 -0.022 0.000 0.214 230 G HA3 -0.205 3.741 3.960 -0.022 0.000 0.214 230 G C 1.108 176.053 174.900 0.075 0.000 1.176 230 G CA 0.453 45.594 45.100 0.067 0.000 0.786 230 G HN 0.244 nan 8.290 nan 0.000 0.533 231 D N 0.392 120.845 120.400 0.088 0.000 2.116 231 D HA -0.131 4.495 4.640 -0.022 0.000 0.193 231 D C 2.398 178.765 176.300 0.111 0.000 0.998 231 D CA 0.844 54.897 54.000 0.090 0.000 0.836 231 D CB -0.398 40.453 40.800 0.086 0.000 0.951 231 D HN 0.245 nan 8.370 nan 0.000 0.449 232 L N 0.972 122.274 121.223 0.131 0.000 2.046 232 L HA -0.197 4.130 4.340 -0.022 0.000 0.208 232 L C 2.200 179.133 176.870 0.106 0.000 1.077 232 L CA 1.788 56.715 54.840 0.144 0.000 0.747 232 L CB -0.969 41.181 42.059 0.152 0.000 0.896 232 L HN -0.101 nan 8.230 nan 0.000 0.432 233 Q N 0.265 120.113 119.800 0.080 0.000 2.020 233 Q HA -0.266 4.061 4.340 -0.022 0.000 0.202 233 Q C 2.259 178.295 176.000 0.060 0.000 0.982 233 Q CA 2.369 58.205 55.803 0.055 0.000 0.838 233 Q CB -0.494 28.269 28.738 0.041 0.000 0.899 233 Q HN 0.702 nan 8.270 nan 0.000 0.423 234 E N -0.716 119.525 120.200 0.068 0.000 2.038 234 E HA -0.225 4.112 4.350 -0.022 0.000 0.195 234 E C 1.974 178.626 176.600 0.087 0.000 1.000 234 E CA 1.524 57.965 56.400 0.069 0.000 0.803 234 E CB -0.509 29.233 29.700 0.069 0.000 0.750 234 E HN 0.379 nan 8.360 nan 0.000 0.448 235 S N -0.533 115.239 115.700 0.120 0.000 2.382 235 S HA -0.161 4.296 4.470 -0.022 0.000 0.228 235 S C 1.977 176.648 174.600 0.118 0.000 1.027 235 S CA 1.296 59.589 58.200 0.154 0.000 0.991 235 S CB -0.377 62.974 63.200 0.251 0.000 0.823 235 S HN 0.469 nan 8.310 nan 0.000 0.469 236 A N 1.653 124.534 122.820 0.102 0.000 1.902 236 A HA -0.009 4.297 4.320 -0.022 0.000 0.217 236 A C 2.237 179.852 177.584 0.053 0.000 1.181 236 A CA 1.587 53.670 52.037 0.077 0.000 0.623 236 A CB -0.551 18.485 19.000 0.061 0.000 0.818 236 A HN 0.539 nan 8.150 nan 0.000 0.443 237 M N -0.007 119.622 119.600 0.047 0.000 2.175 237 M HA -0.112 4.355 4.480 -0.022 0.000 0.264 237 M C 1.391 177.712 176.300 0.035 0.000 1.063 237 M CA 1.186 56.505 55.300 0.033 0.000 1.119 237 M CB -1.474 31.144 32.600 0.030 0.000 1.377 237 M HN 0.350 nan 8.290 nan 0.000 0.415 238 D N 0.244 120.674 120.400 0.050 0.000 2.133 238 D HA -0.135 4.492 4.640 -0.022 0.000 0.195 238 D C 2.196 178.517 176.300 0.036 0.000 0.997 238 D CA 1.241 55.270 54.000 0.049 0.000 0.840 238 D CB -0.083 40.757 40.800 0.067 0.000 0.947 238 D HN 0.183 nan 8.370 nan 0.000 0.452 239 V N 0.939 120.874 119.914 0.035 0.000 2.302 239 V HA -0.153 3.954 4.120 -0.022 0.000 0.243 239 V C 2.558 178.652 176.094 0.001 0.000 1.036 239 V CA 0.916 63.227 62.300 0.017 0.000 1.020 239 V CB -0.264 31.572 31.823 0.022 0.000 0.657 239 V HN 0.154 nan 8.190 nan 0.000 0.453 240 I N -0.028 120.546 120.570 0.007 0.000 2.226 240 I HA -0.215 3.942 4.170 -0.022 0.000 0.245 240 I C 2.467 178.581 176.117 -0.005 0.000 1.100 240 I CA 1.756 63.054 61.300 -0.002 0.000 1.374 240 I CB -0.282 37.718 38.000 0.000 0.000 1.057 240 I HN 0.426 nan 8.210 nan 0.000 0.413 241 E N 0.266 120.467 120.200 0.003 0.000 2.132 241 E HA -0.001 4.336 4.350 -0.022 0.000 0.193 241 E C 2.302 178.904 176.600 0.004 0.000 0.951 241 E CA 0.280 56.681 56.400 0.003 0.000 0.843 241 E CB 0.078 29.782 29.700 0.007 0.000 0.807 241 E HN 0.406 nan 8.360 nan 0.000 0.467 242 R N 1.246 121.752 120.500 0.010 0.000 2.075 242 R HA 0.002 4.328 4.340 -0.022 0.000 0.226 242 R C 2.347 178.652 176.300 0.008 0.000 1.114 242 R CA 1.104 57.212 56.100 0.013 0.000 0.972 242 R CB -0.056 30.257 30.300 0.022 0.000 0.869 242 R HN -0.047 nan 8.270 nan 0.000 0.437 243 K N -0.270 120.132 120.400 0.003 0.000 2.262 243 K HA -0.001 4.306 4.320 -0.022 0.000 0.200 243 K C 0.873 177.457 176.600 -0.026 0.000 1.049 243 K CA 1.129 57.411 56.287 -0.008 0.000 0.979 243 K CB 0.444 32.935 32.500 -0.015 0.000 0.773 243 K HN 0.250 nan 8.250 nan 0.000 0.474 244 G N 0.031 108.816 108.800 -0.025 0.000 2.176 244 G HA2 -0.210 3.737 3.960 -0.022 0.000 0.253 244 G HA3 -0.210 3.737 3.960 -0.022 0.000 0.253 244 G C -0.017 174.855 174.900 -0.046 0.000 0.979 244 G CA 0.189 45.271 45.100 -0.030 0.000 0.641 244 G HN 0.784 nan 8.290 nan 0.000 0.530 245 A N -1.295 121.485 122.820 -0.066 0.000 2.547 245 A HA 0.752 5.058 4.320 -0.022 0.000 0.298 245 A C -0.301 177.212 177.584 -0.119 0.000 1.062 245 A CA 0.776 52.759 52.037 -0.090 0.000 0.748 245 A CB 0.853 19.783 19.000 -0.118 0.000 1.288 245 A HN 1.530 nan 8.150 nan 0.000 0.396 246 T N 0.613 115.114 114.554 -0.089 0.000 2.794 246 T HA 0.465 4.801 4.350 -0.022 0.000 0.296 246 T C 0.583 175.186 174.700 -0.163 0.000 0.949 246 T CA 0.906 62.958 62.100 -0.080 0.000 1.101 246 T CB 0.487 69.359 68.868 0.006 0.000 0.905 246 T HN 0.786 nan 8.240 nan 0.000 0.516 247 E N 2.632 122.663 120.200 -0.281 0.000 3.701 247 E HA 0.125 4.462 4.350 -0.022 0.000 0.206 247 E C 1.102 177.537 176.600 -0.276 0.000 1.229 247 E CA -0.224 55.915 56.400 -0.436 0.000 1.573 247 E CB -0.121 29.063 29.700 -0.861 0.000 1.449 247 E HN 0.815 nan 8.360 nan 0.000 0.618 248 W N 1.314 122.628 121.300 0.024 0.000 2.381 248 W HA 0.069 4.715 4.660 -0.023 0.000 0.301 248 W C 2.104 178.645 176.519 0.036 0.000 1.205 248 W CA 0.488 57.849 57.345 0.027 0.000 1.285 248 W CB -0.469 29.002 29.460 0.019 0.000 1.133 248 W HN 0.281 nan 8.180 nan 0.000 0.521 249 G N 2.097 111.033 108.800 0.226 0.000 2.545 249 G HA2 -0.278 3.669 3.960 -0.022 0.000 0.217 249 G HA3 -0.278 3.669 3.960 -0.022 0.000 0.217 249 G C -0.377 174.645 174.900 0.203 0.000 1.218 249 G CA 1.636 46.853 45.100 0.195 0.000 0.787 249 G HN 0.133 nan 8.290 nan 0.000 0.571 250 P HA -0.011 nan 4.420 nan 0.000 0.216 250 P C 2.126 179.330 177.300 -0.160 0.000 1.153 250 P CA 1.968 65.110 63.100 0.070 0.000 0.844 250 P CB -0.226 31.513 31.700 0.064 0.000 0.787 251 A N 0.720 123.512 122.820 -0.046 0.000 1.873 251 A HA -0.245 4.062 4.320 -0.022 0.000 0.218 251 A C 2.547 180.123 177.584 -0.013 0.000 1.193 251 A CA 2.563 54.581 52.037 -0.030 0.000 0.629 251 A CB -1.331 17.730 19.000 0.102 0.000 0.826 251 A HN 0.063 nan 8.150 nan 0.000 0.447 252 R N -0.248 120.294 120.500 0.070 0.000 2.075 252 R HA -0.013 4.314 4.340 -0.022 0.000 0.232 252 R C 2.187 178.537 176.300 0.084 0.000 1.126 252 R CA 1.843 57.985 56.100 0.070 0.000 0.963 252 R CB -1.261 29.098 30.300 0.098 0.000 0.858 252 R HN 0.415 nan 8.270 nan 0.000 0.435 253 G N -0.391 108.484 108.800 0.125 0.000 2.421 253 G HA2 -0.205 3.742 3.960 -0.022 0.000 0.216 253 G HA3 -0.205 3.742 3.960 -0.022 0.000 0.216 253 G C 1.455 176.400 174.900 0.076 0.000 1.171 253 G CA 0.990 46.250 45.100 0.267 0.000 0.775 253 G HN 0.222 nan 8.290 nan 0.000 0.543 254 V N 1.799 121.486 119.914 -0.378 0.000 2.282 254 V HA -0.230 3.877 4.120 -0.022 0.000 0.249 254 V C 3.368 179.402 176.094 -0.100 0.000 1.057 254 V CA 2.244 64.312 62.300 -0.387 0.000 1.032 254 V CB -1.022 30.512 31.823 -0.482 0.000 0.645 254 V HN 0.490 nan 8.190 nan 0.000 0.447 255 A N -1.341 121.445 122.820 -0.056 0.000 1.978 255 A HA -0.304 4.002 4.320 -0.022 0.000 0.220 255 A C 2.139 179.761 177.584 0.063 0.000 1.170 255 A CA 2.164 54.194 52.037 -0.011 0.000 0.636 255 A CB -0.944 18.040 19.000 -0.027 0.000 0.810 255 A HN 0.798 nan 8.150 nan 0.000 0.448 256 H N -0.759 118.304 119.070 -0.012 0.000 2.293 256 H HA -0.102 4.441 4.556 -0.021 0.000 0.300 256 H C 2.088 177.427 175.328 0.019 0.000 1.082 256 H CA 1.724 57.781 56.048 0.015 0.000 1.308 256 H CB -0.114 29.682 29.762 0.058 0.000 1.375 256 H HN 0.477 nan 8.280 nan 0.000 0.495 257 M N -0.025 119.620 119.600 0.074 0.000 2.229 257 M HA -0.133 4.334 4.480 -0.022 0.000 0.264 257 M C 2.390 178.695 176.300 0.009 0.000 1.063 257 M CA 0.808 56.101 55.300 -0.011 0.000 1.114 257 M CB 0.148 32.770 32.600 0.037 0.000 1.387 257 M HN 0.158 nan 8.290 nan 0.000 0.420 258 V N 0.275 120.197 119.914 0.013 0.000 2.379 258 V HA -0.217 3.889 4.120 -0.022 0.000 0.245 258 V C 2.209 178.288 176.094 -0.025 0.000 1.044 258 V CA 1.858 64.157 62.300 -0.002 0.000 1.036 258 V CB -0.639 31.177 31.823 -0.011 0.000 0.664 258 V HN 0.481 nan 8.190 nan 0.000 0.453 259 E N 0.351 120.530 120.200 -0.036 0.000 2.058 259 E HA -0.258 4.078 4.350 -0.022 0.000 0.194 259 E C 2.274 178.845 176.600 -0.049 0.000 0.997 259 E CA 1.501 57.827 56.400 -0.123 0.000 0.801 259 E CB -0.290 29.359 29.700 -0.084 0.000 0.746 259 E HN 0.554 nan 8.360 nan 0.000 0.450 260 A N 0.604 123.445 122.820 0.035 0.000 1.986 260 A HA -0.204 4.103 4.320 -0.022 0.000 0.220 260 A C 2.091 179.702 177.584 0.045 0.000 1.171 260 A CA 1.478 53.546 52.037 0.051 0.000 0.640 260 A CB -0.576 18.431 19.000 0.012 0.000 0.811 260 A HN 0.321 nan 8.150 nan 0.000 0.451 261 I N -0.807 119.779 120.570 0.027 0.000 2.235 261 I HA -0.168 3.989 4.170 -0.022 0.000 0.241 261 I C 2.326 178.478 176.117 0.058 0.000 1.085 261 I CA 0.854 62.175 61.300 0.034 0.000 1.378 261 I CB -0.340 37.674 38.000 0.024 0.000 1.076 261 I HN 0.247 nan 8.210 nan 0.000 0.415 262 L N -0.093 121.162 121.223 0.052 0.000 2.083 262 L HA -0.220 4.107 4.340 -0.022 0.000 0.209 262 L C 2.132 179.142 176.870 0.235 0.000 1.083 262 L CA 1.563 56.465 54.840 0.103 0.000 0.752 262 L CB -0.770 41.325 42.059 0.059 0.000 0.899 262 L HN 0.381 nan 8.230 nan 0.000 0.433 263 H N -1.210 117.878 119.070 0.030 0.000 2.539 263 H HA -0.039 4.504 4.556 -0.023 0.000 0.269 263 H C 0.034 175.378 175.328 0.026 0.000 0.980 263 H CA -0.207 55.857 56.048 0.028 0.000 1.152 263 H CB 0.317 30.098 29.762 0.032 0.000 1.407 263 H HN 0.217 nan 8.280 nan 0.000 0.564 264 D N 1.193 121.675 120.400 0.138 0.000 2.697 264 D HA -0.172 4.454 4.640 -0.022 0.000 0.235 264 D C 1.528 177.871 176.300 0.073 0.000 1.167 264 D CA 0.948 54.995 54.000 0.079 0.000 0.656 264 D CB -0.815 40.019 40.800 0.057 0.000 1.025 264 D HN 0.556 nan 8.370 nan 0.000 0.419 265 T N -2.497 112.109 114.554 0.086 0.000 2.985 265 T HA 0.203 4.539 4.350 -0.022 0.000 0.266 265 T C 2.037 176.772 174.700 0.058 0.000 1.076 265 T CA 1.197 63.345 62.100 0.080 0.000 1.135 265 T CB -0.044 68.885 68.868 0.102 0.000 0.890 265 T HN 1.227 nan 8.240 nan 0.000 0.480 266 G N 1.241 110.069 108.800 0.046 0.000 2.162 266 G HA2 -0.259 3.688 3.960 -0.022 0.000 0.260 266 G HA3 -0.259 3.688 3.960 -0.022 0.000 0.260 266 G C -0.172 174.753 174.900 0.041 0.000 0.976 266 G CA 0.267 45.389 45.100 0.037 0.000 0.655 266 G HN 0.715 nan 8.290 nan 0.000 0.533 267 E N -0.390 119.839 120.200 0.047 0.000 2.437 267 E HA 0.334 4.671 4.350 -0.022 0.000 0.263 267 E C 0.246 176.866 176.600 0.034 0.000 1.030 267 E CA 0.016 56.448 56.400 0.053 0.000 0.934 267 E CB 1.242 30.978 29.700 0.061 0.000 0.943 267 E HN 0.114 nan 8.360 nan 0.000 0.444 268 V N 5.201 125.153 119.914 0.064 0.000 2.333 268 V HA 0.287 4.393 4.120 -0.022 0.000 0.274 268 V C -0.007 176.122 176.094 0.058 0.000 1.028 268 V CA -0.193 62.149 62.300 0.069 0.000 0.851 268 V CB 0.198 32.111 31.823 0.150 0.000 1.000 268 V HN 0.458 nan 8.190 nan 0.000 0.456 269 L N 6.913 128.126 121.223 -0.017 0.000 2.309 269 L HA 0.652 4.978 4.340 -0.022 0.000 0.261 269 L C -2.461 174.354 176.870 -0.092 0.000 1.021 269 L CA -2.050 52.763 54.840 -0.045 0.000 0.823 269 L CB 3.358 45.343 42.059 -0.123 0.000 1.366 269 L HN 0.374 nan 8.230 nan 0.000 0.423 270 P HA 0.368 nan 4.420 nan 0.000 0.281 270 P C -1.473 175.725 177.300 -0.170 0.000 1.252 270 P CA -0.118 62.888 63.100 -0.156 0.000 0.778 270 P CB 1.681 33.301 31.700 -0.134 0.000 0.895 271 A N 2.161 124.878 122.820 -0.172 0.000 2.594 271 A HA 0.480 4.787 4.320 -0.022 0.000 0.296 271 A C -0.616 176.873 177.584 -0.158 0.000 1.061 271 A CA -0.621 51.321 52.037 -0.159 0.000 0.689 271 A CB 1.141 20.074 19.000 -0.111 0.000 1.280 271 A HN 0.396 nan 8.150 nan 0.000 0.406 272 S N 0.753 116.368 115.700 -0.141 0.000 2.448 272 S HA 0.591 5.047 4.470 -0.022 0.000 0.279 272 S C -0.360 174.144 174.600 -0.160 0.000 1.195 272 S CA -0.180 57.936 58.200 -0.140 0.000 1.051 272 S CB -0.217 62.934 63.200 -0.082 0.000 0.948 272 S HN 1.050 nan 8.310 nan 0.000 0.493 273 V N 4.209 123.985 119.914 -0.231 0.000 3.141 273 V HA 0.514 4.620 4.120 -0.022 0.000 0.312 273 V C -0.432 175.467 176.094 -0.324 0.000 1.157 273 V CA -1.185 60.964 62.300 -0.252 0.000 1.041 273 V CB 2.319 34.004 31.823 -0.230 0.000 1.071 273 V HN 0.777 nan 8.190 nan 0.000 0.441 274 K N 2.199 122.363 120.400 -0.393 0.000 2.339 274 K HA 0.432 4.738 4.320 -0.022 0.000 0.286 274 K C -0.991 175.403 176.600 -0.344 0.000 1.050 274 K CA 0.306 56.330 56.287 -0.439 0.000 0.956 274 K CB -0.081 31.941 32.500 -0.796 0.000 0.990 274 K HN 0.517 nan 8.250 nan 0.000 0.475 275 L N 4.205 125.265 121.223 -0.271 0.000 2.325 275 L HA 0.407 4.734 4.340 -0.022 0.000 0.279 275 L C 0.162 176.968 176.870 -0.106 0.000 1.054 275 L CA -0.351 54.376 54.840 -0.189 0.000 0.804 275 L CB 1.391 43.340 42.059 -0.184 0.000 1.200 275 L HN 0.693 nan 8.230 nan 0.000 0.436 276 E N 1.999 122.152 120.200 -0.078 0.000 4.129 276 E HA 0.296 4.633 4.350 -0.022 0.000 0.222 276 E C 0.545 177.128 176.600 -0.028 0.000 1.179 276 E CA 0.077 56.452 56.400 -0.042 0.000 1.334 276 E CB 1.152 30.821 29.700 -0.052 0.000 1.202 276 E HN 1.005 nan 8.360 nan 0.000 0.428 277 G N 1.334 110.133 108.800 -0.003 0.000 2.218 277 G HA2 -0.238 3.709 3.960 -0.022 0.000 0.216 277 G HA3 -0.238 3.709 3.960 -0.022 0.000 0.216 277 G C 0.107 174.990 174.900 -0.028 0.000 0.994 277 G CA -0.523 44.570 45.100 -0.010 0.000 0.637 277 G HN 0.297 nan 8.290 nan 0.000 0.505 278 E N -0.535 119.646 120.200 -0.032 0.000 2.392 278 E HA 0.583 4.919 4.350 -0.022 0.000 0.264 278 E C 0.812 177.459 176.600 0.077 0.000 1.024 278 E CA -0.195 56.148 56.400 -0.096 0.000 0.903 278 E CB -0.097 29.520 29.700 -0.138 0.000 0.963 278 E HN 0.448 nan 8.360 nan 0.000 0.432 279 F N 0.745 120.678 119.950 -0.027 0.000 2.973 279 F HA -0.274 4.244 4.527 -0.014 0.000 0.299 279 F C 1.046 176.717 175.800 -0.215 0.000 0.737 279 F CA 0.951 58.941 58.000 -0.018 0.000 1.151 279 F CB -1.722 37.367 39.000 0.148 0.000 1.440 279 F HN 0.858 nan 8.300 nan 0.000 0.367 283 E N -0.312 120.009 120.200 0.202 0.000 2.421 283 E HA 0.338 4.675 4.350 -0.022 0.000 0.265 283 E C -0.890 175.761 176.600 0.086 0.000 0.990 283 E CA -0.813 55.645 56.400 0.096 0.000 0.874 283 E CB 1.869 31.604 29.700 0.057 0.000 1.646 283 E HN 0.394 nan 8.360 nan 0.000 0.451 284 D N -0.545 119.885 120.400 0.049 0.000 2.702 284 D HA -0.199 4.428 4.640 -0.022 0.000 0.233 284 D C -1.113 175.217 176.300 0.050 0.000 1.164 284 D CA 2.082 56.112 54.000 0.051 0.000 0.638 284 D CB -0.788 40.055 40.800 0.073 0.000 1.041 284 D HN 0.628 nan 8.370 nan 0.000 0.422 285 T N -1.813 112.753 114.554 0.020 0.000 2.718 285 T HA 0.782 5.119 4.350 -0.022 0.000 0.306 285 T C -2.110 172.551 174.700 -0.064 0.000 1.485 285 T CA 0.030 62.152 62.100 0.036 0.000 0.997 285 T CB 1.395 70.349 68.868 0.144 0.000 1.504 285 T HN 0.732 nan 8.240 nan 0.000 0.497 286 A N 2.128 124.925 122.820 -0.038 0.000 2.491 286 A HA 0.794 5.101 4.320 -0.022 0.000 0.293 286 A C -1.384 176.160 177.584 -0.066 0.000 1.047 286 A CA -0.670 51.242 52.037 -0.207 0.000 0.735 286 A CB 0.443 19.325 19.000 -0.196 0.000 1.281 286 A HN 1.315 nan 8.150 nan 0.000 0.398 287 F N 0.057 119.941 119.950 -0.111 0.000 3.052 287 F HA 0.800 5.316 4.527 -0.018 0.000 0.323 287 F C 0.414 176.129 175.800 -0.142 0.000 1.178 287 F CA -0.798 57.130 58.000 -0.121 0.000 0.892 287 F CB 0.486 39.401 39.000 -0.142 0.000 1.416 287 F HN 0.878 nan 8.300 nan 0.000 0.488 288 G N 0.860 109.731 108.800 0.118 0.000 2.343 288 G HA2 0.514 4.461 3.960 -0.022 0.000 0.254 288 G HA3 0.514 4.461 3.960 -0.022 0.000 0.254 288 G C -0.862 173.989 174.900 -0.082 0.000 1.277 288 G CA 0.208 45.285 45.100 -0.040 0.000 0.909 288 G HN 1.425 nan 8.290 nan 0.000 0.502 289 V N 0.509 120.306 119.914 -0.195 0.000 3.114 289 V HA 0.742 4.849 4.120 -0.022 0.000 0.308 289 V C -2.869 173.072 176.094 -0.256 0.000 1.168 289 V CA -2.981 59.192 62.300 -0.211 0.000 1.015 289 V CB 2.286 34.057 31.823 -0.086 0.000 1.050 289 V HN 0.488 nan 8.190 nan 0.000 0.433 290 P HA 0.447 nan 4.420 nan 0.000 0.276 290 P C -0.648 176.515 177.300 -0.229 0.000 1.243 290 P CA -0.024 62.806 63.100 -0.449 0.000 0.768 290 P CB 1.050 32.158 31.700 -0.986 0.000 0.856 291 V N 1.361 121.185 119.914 -0.150 0.000 2.841 291 V HA 0.571 4.677 4.120 -0.022 0.000 0.310 291 V C -0.373 175.688 176.094 -0.055 0.000 1.090 291 V CA -1.241 61.000 62.300 -0.099 0.000 0.930 291 V CB 2.335 34.096 31.823 -0.103 0.000 1.014 291 V HN 0.340 nan 8.190 nan 0.000 0.425 292 R N 3.249 123.729 120.500 -0.034 0.000 2.298 292 R HA 0.618 4.945 4.340 -0.022 0.000 0.310 292 R C -1.038 175.250 176.300 -0.019 0.000 1.068 292 R CA -0.500 55.594 56.100 -0.009 0.000 0.957 292 R CB 0.820 31.123 30.300 0.004 0.000 1.003 292 R HN 0.871 nan 8.270 nan 0.000 0.454 293 L N 3.439 124.653 121.223 -0.014 0.000 2.343 293 L HA 0.665 4.991 4.340 -0.022 0.000 0.275 293 L C 0.739 177.612 176.870 0.006 0.000 1.056 293 L CA -0.336 54.496 54.840 -0.013 0.000 0.804 293 L CB 1.915 43.959 42.059 -0.026 0.000 1.203 293 L HN 0.918 nan 8.230 nan 0.000 0.440 294 G N -0.135 108.670 108.800 0.009 0.000 2.428 294 G HA2 0.149 4.095 3.960 -0.022 0.000 0.305 294 G HA3 0.149 4.095 3.960 -0.022 0.000 0.305 294 G C 0.140 175.055 174.900 0.024 0.000 1.260 294 G CA 0.110 45.224 45.100 0.024 0.000 0.853 294 G HN 0.426 nan 8.290 nan 0.000 0.480 295 S N 0.423 116.141 115.700 0.030 0.000 2.380 295 S HA -0.173 4.284 4.470 -0.022 0.000 0.229 295 S C 1.816 176.429 174.600 0.021 0.000 1.043 295 S CA 1.743 59.961 58.200 0.031 0.000 1.038 295 S CB -0.209 63.008 63.200 0.028 0.000 0.872 295 S HN 0.540 nan 8.310 nan 0.000 0.456 296 N N 0.664 119.370 118.700 0.010 0.000 2.412 296 N HA 0.192 4.919 4.740 -0.022 0.000 0.184 296 N C 1.293 176.796 175.510 -0.010 0.000 1.101 296 N CA 0.855 53.905 53.050 -0.001 0.000 0.881 296 N CB 0.532 39.015 38.487 -0.007 0.000 0.969 296 N HN 0.532 nan 8.380 nan 0.000 0.459 297 G N 0.335 109.131 108.800 -0.007 0.000 3.138 297 G HA2 -0.269 3.677 3.960 -0.022 0.000 0.247 297 G HA3 -0.269 3.677 3.960 -0.022 0.000 0.247 297 G C -0.613 174.270 174.900 -0.027 0.000 1.642 297 G CA -0.198 44.892 45.100 -0.017 0.000 1.087 297 G HN 0.054 nan 8.290 nan 0.000 0.558 298 V N 3.510 123.398 119.914 -0.045 0.000 2.389 298 V HA 0.448 4.555 4.120 -0.022 0.000 0.264 298 V C 0.603 176.669 176.094 -0.047 0.000 1.049 298 V CA -0.417 61.850 62.300 -0.055 0.000 0.932 298 V CB 1.113 32.888 31.823 -0.081 0.000 1.011 298 V HN 0.542 nan 8.190 nan 0.000 0.475 302 I N 1.812 122.324 120.570 -0.096 0.000 2.331 302 I HA 0.287 4.444 4.170 -0.022 0.000 0.292 302 I C -0.437 175.600 176.117 -0.133 0.000 0.998 302 I CA -1.242 59.987 61.300 -0.119 0.000 1.267 302 I CB 1.644 39.563 38.000 -0.135 0.000 1.386 302 I HN 0.316 nan 8.210 nan 0.000 0.476 303 V N 6.566 126.404 119.914 -0.127 0.000 2.364 303 V HA 0.145 4.252 4.120 -0.022 0.000 0.272 303 V C 0.310 176.296 176.094 -0.180 0.000 1.036 303 V CA -0.612 61.637 62.300 -0.085 0.000 0.880 303 V CB 0.928 32.774 31.823 0.039 0.000 0.991 303 V HN 0.683 nan 8.190 nan 0.000 0.460 304 E N 5.256 125.311 120.200 -0.241 0.000 1.932 304 E HA 0.110 4.447 4.350 -0.022 0.000 0.259 304 E C -0.714 175.907 176.600 0.035 0.000 1.099 304 E CA -0.423 55.668 56.400 -0.514 0.000 0.970 304 E CB 0.380 29.655 29.700 -0.708 0.000 1.143 304 E HN 0.572 nan 8.360 nan 0.000 0.441 305 W N 1.534 122.923 121.300 0.148 0.000 2.187 305 W HA -0.021 4.627 4.660 -0.020 0.000 0.348 305 W C 0.755 177.401 176.519 0.212 0.000 1.282 305 W CA -0.597 56.856 57.345 0.180 0.000 1.271 305 W CB -0.088 29.503 29.460 0.218 0.000 1.170 305 W HN 0.362 nan 8.180 nan 0.000 0.583 306 D N 2.347 122.958 120.400 0.351 0.000 2.396 306 D HA 0.362 4.988 4.640 -0.022 0.000 0.225 306 D C -0.473 175.972 176.300 0.241 0.000 1.121 306 D CA -0.122 54.022 54.000 0.241 0.000 0.853 306 D CB 0.109 40.992 40.800 0.140 0.000 1.043 306 D HN 0.131 nan 8.370 nan 0.000 0.500 307 L N 2.311 123.694 121.223 0.267 0.000 2.416 307 L HA 0.390 4.716 4.340 -0.022 0.000 0.262 307 L C 0.818 177.791 176.870 0.172 0.000 1.093 307 L CA -1.212 53.762 54.840 0.224 0.000 0.801 307 L CB 0.642 42.826 42.059 0.209 0.000 1.191 307 L HN 0.448 nan 8.230 nan 0.000 0.459 308 D N -1.380 119.125 120.400 0.174 0.000 2.398 308 D HA 0.012 4.639 4.640 -0.022 0.000 0.247 308 D C 0.351 176.742 176.300 0.152 0.000 1.227 308 D CA -0.440 53.658 54.000 0.163 0.000 0.980 308 D CB 0.526 41.439 40.800 0.188 0.000 1.106 308 D HN 0.401 nan 8.370 nan 0.000 0.493 309 D N -0.874 119.610 120.400 0.140 0.000 2.133 309 D HA -0.230 4.396 4.640 -0.022 0.000 0.195 309 D C 1.583 177.962 176.300 0.132 0.000 0.997 309 D CA 1.312 55.384 54.000 0.120 0.000 0.840 309 D CB -0.614 40.250 40.800 0.107 0.000 0.947 309 D HN 0.578 nan 8.370 nan 0.000 0.452 310 Y N 1.818 122.154 120.300 0.059 0.000 2.128 310 Y HA -0.209 4.328 4.550 -0.021 0.000 0.284 310 Y C 1.921 177.851 175.900 0.050 0.000 1.154 310 Y CA 1.874 60.005 58.100 0.052 0.000 1.149 310 Y CB -0.220 38.276 38.460 0.059 0.000 0.976 310 Y HN 0.009 nan 8.280 nan 0.000 0.505 311 E N -0.213 119.902 120.200 -0.142 0.000 2.152 311 E HA -0.180 4.157 4.350 -0.022 0.000 0.192 311 E C 2.133 178.639 176.600 -0.156 0.000 0.983 311 E CA 1.075 57.330 56.400 -0.241 0.000 0.818 311 E CB -0.177 29.527 29.700 0.007 0.000 0.758 311 E HN 0.654 nan 8.360 nan 0.000 0.467 312 Q N 0.788 120.564 119.800 -0.039 0.000 2.124 312 Q HA -0.174 4.152 4.340 -0.022 0.000 0.202 312 Q C 1.433 177.410 176.000 -0.037 0.000 0.977 312 Q CA 1.154 56.959 55.803 0.004 0.000 0.850 312 Q CB -0.018 28.758 28.738 0.064 0.000 0.901 312 Q HN 0.258 nan 8.270 nan 0.000 0.429 313 D N 0.672 121.028 120.400 -0.073 0.000 2.178 313 D HA -0.087 4.540 4.640 -0.022 0.000 0.202 313 D C 1.885 178.089 176.300 -0.159 0.000 0.974 313 D CA 0.851 54.801 54.000 -0.082 0.000 0.841 313 D CB -0.013 40.754 40.800 -0.054 0.000 0.953 313 D HN 0.213 nan 8.370 nan 0.000 0.478 314 L N -0.047 121.016 121.223 -0.268 0.000 2.156 314 L HA 0.000 4.327 4.340 -0.022 0.000 0.208 314 L C 2.448 179.132 176.870 -0.311 0.000 1.095 314 L CA 0.438 55.098 54.840 -0.300 0.000 0.770 314 L CB -0.250 41.571 42.059 -0.397 0.000 0.914 314 L HN 0.038 nan 8.230 nan 0.000 0.439 315 M N -0.083 119.338 119.600 -0.298 0.000 2.132 315 M HA -0.170 4.297 4.480 -0.022 0.000 0.263 315 M C 2.386 178.406 176.300 -0.466 0.000 1.065 315 M CA 1.885 56.938 55.300 -0.411 0.000 1.122 315 M CB -0.048 32.391 32.600 -0.270 0.000 1.365 315 M HN 0.252 nan 8.290 nan 0.000 0.411 316 A N 0.326 123.023 122.820 -0.207 0.000 1.902 316 A HA -0.200 4.106 4.320 -0.022 0.000 0.217 316 A C 1.625 179.060 177.584 -0.249 0.000 1.181 316 A CA 2.120 54.053 52.037 -0.172 0.000 0.623 316 A CB -0.925 18.120 19.000 0.075 0.000 0.818 316 A HN 0.541 nan 8.150 nan 0.000 0.443 317 D N 0.162 120.433 120.400 -0.216 0.000 2.117 317 D HA -0.073 4.553 4.640 -0.022 0.000 0.197 317 D C 2.235 178.381 176.300 -0.256 0.000 0.987 317 D CA 1.585 55.471 54.000 -0.190 0.000 0.829 317 D CB -0.466 40.238 40.800 -0.160 0.000 0.961 317 D HN 0.427 nan 8.370 nan 0.000 0.460 318 A N 1.046 123.635 122.820 -0.386 0.000 1.902 318 A HA -0.044 4.263 4.320 -0.022 0.000 0.217 318 A C 2.309 179.598 177.584 -0.493 0.000 1.181 318 A CA 2.271 54.026 52.037 -0.470 0.000 0.623 318 A CB -0.800 17.781 19.000 -0.698 0.000 0.818 318 A HN 0.233 nan 8.150 nan 0.000 0.443 319 A N 0.200 122.631 122.820 -0.648 0.000 1.849 319 A HA -0.243 4.063 4.320 -0.022 0.000 0.217 319 A C 1.918 179.401 177.584 -0.169 0.000 1.202 319 A CA 1.852 53.630 52.037 -0.433 0.000 0.629 319 A CB -0.800 17.733 19.000 -0.778 0.000 0.834 319 A HN 0.644 nan 8.150 nan 0.000 0.447 320 E N -0.508 119.599 120.200 -0.155 0.000 2.058 320 E HA -0.236 4.100 4.350 -0.022 0.000 0.194 320 E C 2.144 178.719 176.600 -0.043 0.000 0.997 320 E CA 1.433 57.797 56.400 -0.060 0.000 0.801 320 E CB -0.214 29.457 29.700 -0.049 0.000 0.746 320 E HN 0.671 nan 8.360 nan 0.000 0.450 321 K N 1.175 121.530 120.400 -0.074 0.000 2.009 321 K HA -0.178 4.129 4.320 -0.022 0.000 0.210 321 K C 2.167 178.760 176.600 -0.011 0.000 1.049 321 K CA 1.255 57.513 56.287 -0.049 0.000 0.929 321 K CB -0.123 32.333 32.500 -0.074 0.000 0.714 321 K HN 0.071 nan 8.250 nan 0.000 0.440 322 L N 0.372 121.590 121.223 -0.007 0.000 2.141 322 L HA -0.137 4.190 4.340 -0.022 0.000 0.209 322 L C 2.655 179.590 176.870 0.108 0.000 1.094 322 L CA 0.961 55.835 54.840 0.057 0.000 0.763 322 L CB -0.387 41.717 42.059 0.076 0.000 0.908 322 L HN 0.279 nan 8.230 nan 0.000 0.437 323 S N -0.295 115.455 115.700 0.083 0.000 2.356 323 S HA -0.197 4.260 4.470 -0.022 0.000 0.223 323 S C 1.650 176.319 174.600 0.115 0.000 1.032 323 S CA 1.548 59.815 58.200 0.110 0.000 1.005 323 S CB -0.115 63.131 63.200 0.076 0.000 0.867 323 S HN 0.391 nan 8.310 nan 0.000 0.449 324 D N 0.919 121.357 120.400 0.064 0.000 2.084 324 D HA -0.062 4.565 4.640 -0.022 0.000 0.196 324 D C 2.322 178.645 176.300 0.038 0.000 0.985 324 D CA 1.112 55.138 54.000 0.042 0.000 0.826 324 D CB -0.530 40.279 40.800 0.015 0.000 0.978 324 D HN 0.529 nan 8.370 nan 0.000 0.456 325 Q N -0.695 119.129 119.800 0.040 0.000 2.096 325 Q HA -0.213 4.114 4.340 -0.022 0.000 0.204 325 Q C 2.068 178.084 176.000 0.027 0.000 0.982 325 Q CA 1.108 56.926 55.803 0.026 0.000 0.850 325 Q CB -0.248 28.509 28.738 0.032 0.000 0.901 325 Q HN 0.377 nan 8.270 nan 0.000 0.422 326 Y N 2.009 122.318 120.300 0.014 0.000 2.165 326 Y HA -0.246 4.293 4.550 -0.018 0.000 0.286 326 Y C 1.667 177.580 175.900 0.021 0.000 1.155 326 Y CA 1.567 59.683 58.100 0.026 0.000 1.164 326 Y CB -0.132 38.359 38.460 0.051 0.000 0.978 326 Y HN 0.099 nan 8.280 nan 0.000 0.513 327 D N -0.104 120.263 120.400 -0.054 0.000 2.311 327 D HA -0.144 4.483 4.640 -0.022 0.000 0.212 327 D C 1.791 177.999 176.300 -0.153 0.000 0.972 327 D CA 1.091 55.037 54.000 -0.090 0.000 0.887 327 D CB 0.020 40.825 40.800 0.010 0.000 0.915 327 D HN 0.480 nan 8.370 nan 0.000 0.497 328 K N 0.056 120.360 120.400 -0.160 0.000 2.099 328 K HA 0.072 4.378 4.320 -0.022 0.000 0.203 328 K C 2.045 178.528 176.600 -0.194 0.000 1.047 328 K CA 0.466 56.671 56.287 -0.137 0.000 0.963 328 K CB 0.184 32.632 32.500 -0.088 0.000 0.759 328 K HN 0.210 nan 8.250 nan 0.000 0.451 329 I N -1.437 118.963 120.570 -0.282 0.000 3.812 329 I HA 0.124 4.281 4.170 -0.022 0.000 0.320 329 I C 0.812 176.657 176.117 -0.454 0.000 1.276 329 I CA -0.404 60.710 61.300 -0.310 0.000 1.164 329 I CB 0.346 38.185 38.000 -0.269 0.000 1.009 329 I HN -0.113 nan 8.210 nan 0.000 0.431 330 S N 0.000 115.375 115.700 -0.542 0.000 2.498 330 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 330 S CA 0.000 57.908 58.200 -0.487 0.000 1.107 330 S CB 0.000 62.947 63.200 -0.421 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517