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 3i9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.028 0.000 1.063 1 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 1 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 2 V N 8.267 128.184 119.914 0.004 0.000 2.461 2 V HA 0.497 4.644 4.120 0.045 0.000 0.275 2 V C -1.846 174.287 176.094 0.065 0.000 1.047 2 V CA -1.168 61.149 62.300 0.029 0.000 0.955 2 V CB 0.636 32.478 31.823 0.032 0.000 0.988 2 V HN 0.610 nan 8.190 nan 0.000 0.471 3 P HA 0.180 nan 4.420 nan 0.000 0.274 3 P C 0.012 177.418 177.300 0.176 0.000 1.231 3 P CA -0.265 62.935 63.100 0.167 0.000 0.790 3 P CB 0.347 32.174 31.700 0.212 0.000 0.951 4 T N 2.966 117.654 114.554 0.223 0.000 2.867 4 T HA 0.076 4.453 4.350 0.045 0.000 0.297 4 T C 0.808 175.615 174.700 0.179 0.000 0.989 4 T CA 0.055 62.268 62.100 0.188 0.000 1.159 4 T CB -0.190 68.806 68.868 0.214 0.000 0.928 4 T HN 0.249 nan 8.240 nan 0.000 0.538 5 R N 2.513 123.089 120.500 0.127 0.000 2.734 5 R HA 0.030 4.397 4.340 0.045 0.000 0.266 5 R C 0.662 177.032 176.300 0.117 0.000 1.044 5 R CA 0.043 56.213 56.100 0.117 0.000 1.128 5 R CB 0.145 30.492 30.300 0.077 0.000 1.010 5 R HN 0.729 nan 8.270 nan 0.000 0.461 6 E N 1.186 121.460 120.200 0.123 0.000 2.228 6 E HA -0.266 4.111 4.350 0.045 0.000 0.213 6 E C 0.689 177.325 176.600 0.060 0.000 1.282 6 E CA -0.018 56.433 56.400 0.084 0.000 0.707 6 E CB -0.626 29.096 29.700 0.036 0.000 1.150 6 E HN 0.410 nan 8.360 nan 0.000 0.362 7 L N 0.935 122.233 121.223 0.125 0.000 1.978 7 L HA -0.261 4.106 4.340 0.045 0.000 0.218 7 L C 2.326 179.164 176.870 -0.053 0.000 1.075 7 L CA 2.826 57.729 54.840 0.106 0.000 0.767 7 L CB -0.462 41.719 42.059 0.204 0.000 0.890 7 L HN 0.422 nan 8.230 nan 0.000 0.434 8 E N -0.963 119.070 120.200 -0.278 0.000 2.086 8 E HA -0.288 4.089 4.350 0.045 0.000 0.200 8 E C 1.913 178.226 176.600 -0.477 0.000 1.012 8 E CA 1.663 57.554 56.400 -0.848 0.000 0.812 8 E CB -0.093 29.013 29.700 -0.991 0.000 0.743 8 E HN 0.569 nan 8.360 nan 0.000 0.453 9 N N -0.160 118.391 118.700 -0.248 0.000 2.244 9 N HA -0.109 4.658 4.740 0.045 0.000 0.183 9 N C 1.807 177.270 175.510 -0.078 0.000 1.016 9 N CA 0.837 53.794 53.050 -0.155 0.000 0.866 9 N CB -0.031 38.399 38.487 -0.095 0.000 0.980 9 N HN 0.072 nan 8.380 nan 0.000 0.430 10 V N 0.914 120.803 119.914 -0.041 0.000 2.323 10 V HA -0.170 3.977 4.120 0.045 0.000 0.244 10 V C 1.999 178.094 176.094 0.001 0.000 1.041 10 V CA 1.102 63.397 62.300 -0.009 0.000 1.025 10 V CB -0.649 31.181 31.823 0.011 0.000 0.656 10 V HN 0.135 nan 8.190 nan 0.000 0.451 11 F N 0.777 120.632 119.950 -0.159 0.000 2.043 11 F HA -0.250 4.306 4.527 0.048 0.000 0.297 11 F C 2.071 177.803 175.800 -0.113 0.000 1.121 11 F CA 1.977 59.879 58.000 -0.162 0.000 1.199 11 F CB -0.425 38.481 39.000 -0.156 0.000 0.968 11 F HN 0.024 nan 8.300 nan 0.000 0.478 12 L N -0.161 121.176 121.223 0.190 0.000 2.083 12 L HA -0.141 4.226 4.340 0.045 0.000 0.209 12 L C 2.756 179.627 176.870 0.002 0.000 1.083 12 L CA 1.293 56.190 54.840 0.095 0.000 0.752 12 L CB -1.449 40.599 42.059 -0.017 0.000 0.899 12 L HN 0.394 nan 8.230 nan 0.000 0.433 13 G N -0.617 108.175 108.800 -0.013 0.000 2.394 13 G HA2 -0.175 3.812 3.960 0.045 0.000 0.214 13 G HA3 -0.175 3.812 3.960 0.045 0.000 0.214 13 G C 1.726 176.643 174.900 0.028 0.000 1.176 13 G CA 0.129 45.231 45.100 0.002 0.000 0.786 13 G HN 0.206 nan 8.290 nan 0.000 0.533 14 R N -0.543 119.963 120.500 0.010 0.000 2.105 14 R HA -0.110 4.257 4.340 0.045 0.000 0.239 14 R C 2.596 178.982 176.300 0.144 0.000 1.135 14 R CA 1.322 57.483 56.100 0.100 0.000 0.967 14 R CB -0.753 29.539 30.300 -0.012 0.000 0.861 14 R HN 0.459 nan 8.270 nan 0.000 0.442 15 c N 0.775 119.352 118.600 -0.038 0.000 2.476 15 c HA -0.033 4.564 4.570 0.045 0.000 0.278 15 c C 2.551 176.671 174.090 0.051 0.000 1.274 15 c CA 0.719 57.008 56.329 -0.066 0.000 1.713 15 c CB -0.454 41.934 42.510 -0.202 0.000 2.039 15 c HN 0.258 nan 8.230 nan 0.000 0.484 16 K N 1.337 121.765 120.400 0.046 0.000 2.057 16 K HA -0.129 4.218 4.320 0.045 0.000 0.207 16 K C 1.692 178.332 176.600 0.066 0.000 1.049 16 K CA 2.262 58.581 56.287 0.053 0.000 0.931 16 K CB -0.894 31.627 32.500 0.035 0.000 0.714 16 K HN 0.614 nan 8.250 nan 0.000 0.440 17 D N -1.077 119.373 120.400 0.084 0.000 2.116 17 D HA -0.225 4.442 4.640 0.045 0.000 0.193 17 D C 1.871 178.197 176.300 0.043 0.000 0.998 17 D CA 1.366 55.412 54.000 0.077 0.000 0.836 17 D CB -0.273 40.610 40.800 0.139 0.000 0.951 17 D HN 0.305 nan 8.370 nan 0.000 0.449 18 Y N 1.326 121.583 120.300 -0.070 0.000 2.089 18 Y HA -0.127 4.449 4.550 0.044 0.000 0.282 18 Y C 2.335 178.181 175.900 -0.090 0.000 1.139 18 Y CA 2.252 60.243 58.100 -0.181 0.000 1.123 18 Y CB -0.527 37.807 38.460 -0.210 0.000 0.980 18 Y HN 0.018 nan 8.280 nan 0.000 0.493 19 E N -0.128 120.228 120.200 0.260 0.000 2.164 19 E HA -0.265 4.112 4.350 0.045 0.000 0.206 19 E C 1.727 178.360 176.600 0.055 0.000 1.032 19 E CA 2.105 58.603 56.400 0.164 0.000 0.832 19 E CB -0.255 29.507 29.700 0.103 0.000 0.742 19 E HN 0.565 nan 8.360 nan 0.000 0.460 20 I N -0.822 119.754 120.570 0.009 0.000 3.939 20 I HA -0.022 4.175 4.170 0.045 0.000 0.313 20 I C 2.077 178.154 176.117 -0.066 0.000 1.274 20 I CA 1.208 62.496 61.300 -0.020 0.000 1.301 20 I CB 0.244 38.240 38.000 -0.007 0.000 1.105 20 I HN 0.199 nan 8.210 nan 0.000 0.427 21 T N -2.520 111.962 114.554 -0.121 0.000 2.993 21 T HA 0.260 4.637 4.350 0.045 0.000 0.260 21 T C 0.845 175.384 174.700 -0.270 0.000 0.939 21 T CA -0.346 61.660 62.100 -0.156 0.000 0.886 21 T CB 0.544 69.340 68.868 -0.119 0.000 1.209 21 T HN -0.119 nan 8.240 nan 0.000 0.518 22 R N 1.242 121.483 120.500 -0.432 0.000 2.428 22 R HA 0.414 4.781 4.340 0.045 0.000 0.294 22 R C -0.453 175.474 176.300 -0.623 0.000 1.000 22 R CA -0.955 54.718 56.100 -0.711 0.000 0.960 22 R CB -0.357 29.324 30.300 -1.033 0.000 1.076 22 R HN 0.479 nan 8.270 nan 0.000 0.475 23 Y N 0.356 120.431 120.300 -0.375 0.000 3.108 23 Y HA -0.283 4.289 4.550 0.036 0.000 0.208 23 Y C 1.318 177.106 175.900 -0.188 0.000 1.245 23 Y CA 0.065 58.015 58.100 -0.250 0.000 1.171 23 Y CB -2.011 36.302 38.460 -0.246 0.000 1.331 23 Y HN 0.564 nan 8.280 nan 0.000 0.534 24 L N -0.066 121.104 121.223 -0.088 0.000 2.056 24 L HA -0.187 4.180 4.340 0.045 0.000 0.207 24 L C 1.795 178.658 176.870 -0.012 0.000 1.078 24 L CA 1.707 56.516 54.840 -0.053 0.000 0.749 24 L CB -0.189 41.828 42.059 -0.071 0.000 0.901 24 L HN 0.365 nan 8.230 nan 0.000 0.433 25 D N -0.683 119.710 120.400 -0.012 0.000 2.328 25 D HA 0.100 4.767 4.640 0.045 0.000 0.221 25 D C 1.687 177.997 176.300 0.018 0.000 1.072 25 D CA 0.651 54.650 54.000 -0.002 0.000 0.850 25 D CB 0.712 41.503 40.800 -0.015 0.000 0.922 25 D HN 0.436 nan 8.370 nan 0.000 0.516 26 I N -0.794 119.806 120.570 0.049 0.000 3.812 26 I HA 0.108 4.305 4.170 0.045 0.000 0.292 26 I C 0.630 176.780 176.117 0.055 0.000 1.206 26 I CA 0.258 61.596 61.300 0.064 0.000 1.370 26 I CB 0.732 38.809 38.000 0.127 0.000 1.328 26 I HN -0.221 nan 8.210 nan 0.000 0.453 27 L N 2.564 123.831 121.223 0.073 0.000 2.362 27 L HA 0.509 4.876 4.340 0.045 0.000 0.271 27 L C -2.539 174.376 176.870 0.074 0.000 1.002 27 L CA -1.847 53.031 54.840 0.063 0.000 0.818 27 L CB 2.123 44.220 42.059 0.062 0.000 1.298 27 L HN -0.183 nan 8.230 nan 0.000 0.420 28 P HA 0.205 nan 4.420 nan 0.000 0.274 28 P C -0.972 176.382 177.300 0.089 0.000 1.237 28 P CA -0.631 62.505 63.100 0.061 0.000 0.793 28 P CB 0.558 32.285 31.700 0.046 0.000 0.977 29 R N 0.586 121.132 120.500 0.078 0.000 2.641 29 R HA 0.284 4.651 4.340 0.045 0.000 0.269 29 R C 0.315 176.658 176.300 0.071 0.000 1.074 29 R CA -0.751 55.405 56.100 0.094 0.000 1.133 29 R CB -0.184 30.157 30.300 0.069 0.000 1.029 29 R HN 0.300 nan 8.270 nan 0.000 0.488 30 V N 2.906 122.859 119.914 0.065 0.000 3.214 30 V HA 0.124 4.271 4.120 0.045 0.000 0.306 30 V C 1.923 178.036 176.094 0.032 0.000 1.078 30 V CA -0.056 62.262 62.300 0.029 0.000 1.077 30 V CB 1.209 33.029 31.823 -0.005 0.000 1.121 30 V HN 0.818 nan 8.190 nan 0.000 0.468 31 R N 0.962 121.477 120.500 0.025 0.000 2.123 31 R HA 0.183 4.550 4.340 0.045 0.000 0.209 31 R C 1.110 177.433 176.300 0.038 0.000 1.078 31 R CA 0.227 56.345 56.100 0.031 0.000 1.028 31 R CB -0.471 29.846 30.300 0.029 0.000 0.939 31 R HN 0.524 nan 8.270 nan 0.000 0.463 32 S N 2.229 117.952 115.700 0.039 0.000 2.558 32 S HA -0.035 4.462 4.470 0.045 0.000 0.287 32 S C -0.022 174.619 174.600 0.069 0.000 1.321 32 S CA 0.021 58.256 58.200 0.058 0.000 1.048 32 S CB 0.392 63.635 63.200 0.071 0.000 0.844 32 S HN 0.429 nan 8.310 nan 0.000 0.512 33 D N 0.859 121.307 120.400 0.081 0.000 2.478 33 D HA 0.130 4.797 4.640 0.045 0.000 0.269 33 D C 1.047 177.424 176.300 0.128 0.000 1.232 33 D CA -0.572 53.480 54.000 0.087 0.000 1.059 33 D CB 0.189 41.035 40.800 0.076 0.000 1.104 33 D HN 0.444 nan 8.370 nan 0.000 0.566 34 c N -0.555 118.125 118.600 0.134 0.000 2.457 34 c HA -0.078 4.519 4.570 0.045 0.000 0.278 34 c C 2.852 177.115 174.090 0.288 0.000 1.309 34 c CA 1.304 57.753 56.329 0.201 0.000 1.735 34 c CB -1.163 41.438 42.510 0.151 0.000 1.992 34 c HN 0.748 nan 8.230 nan 0.000 0.493 35 S N 1.288 117.112 115.700 0.206 0.000 2.489 35 S HA 0.106 4.603 4.470 0.045 0.000 0.228 35 S C 1.839 176.594 174.600 0.258 0.000 0.995 35 S CA 0.942 59.285 58.200 0.239 0.000 0.934 35 S CB -0.342 62.941 63.200 0.139 0.000 0.771 35 S HN 0.587 nan 8.310 nan 0.000 0.522 36 A N 2.537 125.480 122.820 0.204 0.000 1.858 36 A HA 0.129 4.476 4.320 0.045 0.000 0.216 36 A C 2.228 179.953 177.584 0.236 0.000 1.190 36 A CA 1.274 53.418 52.037 0.178 0.000 0.617 36 A CB -0.904 18.176 19.000 0.134 0.000 0.827 36 A HN 0.492 nan 8.150 nan 0.000 0.443 37 L N -1.475 119.934 121.223 0.310 0.000 2.046 37 L HA -0.211 4.156 4.340 0.045 0.000 0.208 37 L C 2.666 179.840 176.870 0.507 0.000 1.077 37 L CA 1.641 56.754 54.840 0.455 0.000 0.747 37 L CB -0.490 41.873 42.059 0.507 0.000 0.896 37 L HN 0.830 nan 8.230 nan 0.000 0.432 38 W N 1.469 122.898 121.300 0.215 0.000 2.358 38 W HA -0.220 4.466 4.660 0.043 0.000 0.303 38 W C 2.268 178.754 176.519 -0.056 0.000 1.208 38 W CA 1.371 58.596 57.345 -0.201 0.000 1.274 38 W CB -0.119 29.184 29.460 -0.262 0.000 1.138 38 W HN 0.104 nan 8.180 nan 0.000 0.515 39 K N 0.175 120.570 120.400 -0.009 0.000 2.044 39 K HA -0.230 4.117 4.320 0.045 0.000 0.210 39 K C 1.487 178.009 176.600 -0.130 0.000 1.049 39 K CA 2.191 58.424 56.287 -0.090 0.000 0.927 39 K CB -0.486 32.050 32.500 0.061 0.000 0.713 39 K HN 0.121 nan 8.250 nan 0.000 0.443 40 D N -0.230 120.180 120.400 0.016 0.000 2.149 40 D HA -0.120 4.547 4.640 0.045 0.000 0.201 40 D C 1.690 177.995 176.300 0.009 0.000 0.972 40 D CA 0.620 54.668 54.000 0.080 0.000 0.835 40 D CB -0.208 40.742 40.800 0.249 0.000 0.966 40 D HN 0.075 nan 8.370 nan 0.000 0.476 41 F N 1.006 120.777 119.950 -0.297 0.000 2.051 41 F HA -0.196 4.360 4.527 0.047 0.000 0.296 41 F C 2.105 177.616 175.800 -0.482 0.000 1.122 41 F CA 1.021 58.673 58.000 -0.579 0.000 1.201 41 F CB -0.580 37.833 39.000 -0.980 0.000 0.978 41 F HN -0.171 nan 8.300 nan 0.000 0.472 42 F N 1.954 121.206 119.950 -1.163 0.000 2.046 42 F HA -0.231 4.322 4.527 0.044 0.000 0.297 42 F C 2.740 177.941 175.800 -0.999 0.000 1.123 42 F CA 2.395 59.570 58.000 -1.376 0.000 1.199 42 F CB -1.076 37.071 39.000 -1.422 0.000 0.972 42 F HN 0.069 nan 8.300 nan 0.000 0.474 43 K N 0.635 120.682 120.400 -0.588 0.000 2.097 43 K HA -0.313 4.034 4.320 0.045 0.000 0.214 43 K C 2.093 178.395 176.600 -0.497 0.000 1.052 43 K CA 2.005 58.020 56.287 -0.453 0.000 0.932 43 K CB -0.815 31.548 32.500 -0.229 0.000 0.716 43 K HN 0.313 nan 8.250 nan 0.000 0.455 44 A N 0.681 123.223 122.820 -0.464 0.000 1.948 44 A HA -0.160 4.187 4.320 0.045 0.000 0.220 44 A C 1.840 179.142 177.584 -0.470 0.000 1.177 44 A CA 1.954 53.704 52.037 -0.478 0.000 0.636 44 A CB -0.614 17.987 19.000 -0.666 0.000 0.815 44 A HN 0.721 nan 8.150 nan 0.000 0.449 45 F N -1.421 118.170 119.950 -0.598 0.000 2.831 45 F HA 0.336 4.891 4.527 0.046 0.000 0.334 45 F C 0.755 176.341 175.800 -0.357 0.000 1.071 45 F CA -0.173 57.578 58.000 -0.414 0.000 1.172 45 F CB -0.564 38.274 39.000 -0.270 0.000 1.054 45 F HN 0.068 nan 8.300 nan 0.000 0.572 46 S N 0.330 115.296 115.700 -1.224 0.000 2.579 46 S HA 0.281 4.778 4.470 0.045 0.000 0.275 46 S C 0.068 174.453 174.600 -0.359 0.000 1.345 46 S CA -0.073 57.508 58.200 -1.032 0.000 1.031 46 S CB -0.031 62.094 63.200 -1.792 0.000 0.892 46 S HN 0.386 nan 8.310 nan 0.000 0.529 47 F N -1.181 118.613 119.950 -0.259 0.000 3.057 47 F HA -0.183 4.371 4.527 0.045 0.000 0.287 47 F C 0.478 176.219 175.800 -0.098 0.000 0.834 47 F CA 1.185 59.104 58.000 -0.135 0.000 1.147 47 F CB -1.915 36.997 39.000 -0.147 0.000 1.245 47 F HN 0.640 nan 8.300 nan 0.000 0.509 48 K N -0.490 119.914 120.400 0.007 0.000 2.444 48 K HA 0.327 4.674 4.320 0.045 0.000 0.252 48 K C -0.045 176.576 176.600 0.035 0.000 0.993 48 K CA -1.288 55.013 56.287 0.022 0.000 0.847 48 K CB 1.412 33.911 32.500 -0.002 0.000 1.340 48 K HN -0.027 nan 8.250 nan 0.000 0.446 49 N N 2.447 121.172 118.700 0.041 0.000 2.412 49 N HA -0.028 4.739 4.740 0.045 0.000 0.254 49 N C -1.657 173.906 175.510 0.088 0.000 1.232 49 N CA -0.911 52.171 53.050 0.053 0.000 0.880 49 N CB 0.741 39.255 38.487 0.044 0.000 1.076 49 N HN 0.280 nan 8.380 nan 0.000 0.458 50 P HA -0.142 nan 4.420 nan 0.000 0.216 50 P C 0.955 178.379 177.300 0.208 0.000 1.154 50 P CA 1.318 64.535 63.100 0.196 0.000 0.865 50 P CB -0.008 31.785 31.700 0.155 0.000 0.789 51 c N -0.269 118.417 118.600 0.145 0.000 2.551 51 c HA 0.114 4.711 4.570 0.045 0.000 0.284 51 c C 1.407 175.549 174.090 0.087 0.000 1.329 51 c CA 0.131 56.539 56.329 0.131 0.000 1.683 51 c CB -2.177 40.393 42.510 0.101 0.000 1.730 51 c HN 0.214 nan 8.230 nan 0.000 0.591 52 D N 0.630 121.074 120.400 0.074 0.000 2.615 52 D HA 0.280 4.947 4.640 0.045 0.000 0.236 52 D C -0.041 176.273 176.300 0.023 0.000 1.233 52 D CA 0.302 54.327 54.000 0.041 0.000 0.829 52 D CB 0.161 40.979 40.800 0.030 0.000 1.024 52 D HN 0.416 nan 8.370 nan 0.000 0.490 53 L N 0.728 121.970 121.223 0.032 0.000 2.342 53 L HA 0.405 4.772 4.340 0.045 0.000 0.271 53 L C 0.163 177.050 176.870 0.029 0.000 1.008 53 L CA -0.937 53.910 54.840 0.012 0.000 0.818 53 L CB 1.881 43.950 42.059 0.017 0.000 1.296 53 L HN -0.103 nan 8.230 nan 0.000 0.427 54 D N 0.778 121.192 120.400 0.023 0.000 2.723 54 D HA 0.260 4.927 4.640 0.045 0.000 0.247 54 D C 0.427 176.764 176.300 0.061 0.000 1.134 54 D CA -0.743 53.281 54.000 0.040 0.000 1.099 54 D CB 0.704 41.520 40.800 0.027 0.000 1.287 54 D HN 0.166 nan 8.370 nan 0.000 0.634 55 L N -0.346 120.912 121.223 0.057 0.000 2.376 55 L HA 0.288 4.655 4.340 0.045 0.000 0.219 55 L C 1.924 178.837 176.870 0.070 0.000 1.133 55 L CA 1.554 56.431 54.840 0.062 0.000 0.816 55 L CB -0.687 41.403 42.059 0.052 0.000 0.933 55 L HN 0.713 nan 8.230 nan 0.000 0.449 56 G N -2.848 105.985 108.800 0.056 0.000 3.042 56 G HA2 -0.035 3.952 3.960 0.045 0.000 0.212 56 G HA3 -0.035 3.952 3.960 0.045 0.000 0.212 56 G C 1.449 176.388 174.900 0.065 0.000 1.166 56 G CA 0.515 45.650 45.100 0.058 0.000 0.767 56 G HN 0.341 nan 8.290 nan 0.000 0.546 57 S N 0.090 115.815 115.700 0.043 0.000 2.382 57 S HA -0.070 4.427 4.470 0.045 0.000 0.228 57 S C 1.042 175.579 174.600 -0.104 0.000 1.027 57 S CA 0.748 58.895 58.200 -0.088 0.000 0.991 57 S CB -0.269 62.810 63.200 -0.201 0.000 0.823 57 S HN 0.542 nan 8.310 nan 0.000 0.469 58 Y N 0.923 121.347 120.300 0.206 0.000 2.751 58 Y HA 0.383 4.962 4.550 0.048 0.000 0.289 58 Y C 1.511 177.646 175.900 0.392 0.000 1.110 58 Y CA -0.699 57.594 58.100 0.321 0.000 1.251 58 Y CB 0.012 38.772 38.460 0.501 0.000 1.178 58 Y HN 0.032 nan 8.280 nan 0.000 0.540 59 K N 0.556 121.160 120.400 0.340 0.000 2.009 59 K HA -0.198 4.149 4.320 0.045 0.000 0.210 59 K C 1.115 177.855 176.600 0.233 0.000 1.049 59 K CA 2.055 58.494 56.287 0.254 0.000 0.929 59 K CB 0.018 32.594 32.500 0.126 0.000 0.714 59 K HN 0.307 nan 8.250 nan 0.000 0.440 60 D N 0.065 120.577 120.400 0.186 0.000 2.116 60 D HA -0.199 4.468 4.640 0.045 0.000 0.193 60 D C 1.620 178.026 176.300 0.178 0.000 0.998 60 D CA 1.060 55.150 54.000 0.150 0.000 0.836 60 D CB -0.314 40.558 40.800 0.121 0.000 0.951 60 D HN 0.200 nan 8.370 nan 0.000 0.449 61 F N 0.312 120.327 119.950 0.107 0.000 2.134 61 F HA -0.165 4.388 4.527 0.043 0.000 0.299 61 F C 1.918 177.695 175.800 -0.039 0.000 1.097 61 F CA 1.211 59.236 58.000 0.042 0.000 1.264 61 F CB -0.507 38.537 39.000 0.074 0.000 1.001 61 F HN -0.142 nan 8.300 nan 0.000 0.479 62 F N 0.301 120.177 119.950 -0.124 0.000 2.407 62 F HA -0.077 4.476 4.527 0.043 0.000 0.299 62 F C 2.487 178.184 175.800 -0.172 0.000 1.097 62 F CA 1.429 59.266 58.000 -0.272 0.000 1.422 62 F CB -1.279 37.651 39.000 -0.117 0.000 1.067 62 F HN -0.090 nan 8.300 nan 0.000 0.539 63 T N -0.806 113.792 114.554 0.073 0.000 2.674 63 T HA -0.177 4.200 4.350 0.045 0.000 0.265 63 T C 2.294 176.982 174.700 -0.020 0.000 1.039 63 T CA 1.921 64.042 62.100 0.035 0.000 1.150 63 T CB -0.393 68.505 68.868 0.049 0.000 0.864 63 T HN 0.181 nan 8.240 nan 0.000 0.427 64 S N 1.454 117.121 115.700 -0.055 0.000 2.359 64 S HA -0.040 4.457 4.470 0.045 0.000 0.224 64 S C 2.302 176.822 174.600 -0.133 0.000 1.035 64 S CA 1.091 59.251 58.200 -0.066 0.000 1.018 64 S CB -0.410 62.773 63.200 -0.029 0.000 0.876 64 S HN 0.578 nan 8.310 nan 0.000 0.448 65 A N 0.384 123.017 122.820 -0.312 0.000 2.251 65 A HA 0.212 4.559 4.320 0.045 0.000 0.209 65 A C 0.984 178.470 177.584 -0.163 0.000 1.187 65 A CA 0.045 51.880 52.037 -0.335 0.000 0.823 65 A CB -0.145 18.413 19.000 -0.737 0.000 0.846 65 A HN 0.343 nan 8.150 nan 0.000 0.486 66 Q N 0.983 120.741 119.800 -0.071 0.000 2.332 66 Q HA 0.365 4.732 4.340 0.045 0.000 0.263 66 Q C -0.624 175.390 176.000 0.023 0.000 0.979 66 Q CA 0.789 56.603 55.803 0.019 0.000 0.885 66 Q CB 0.336 29.108 28.738 0.056 0.000 1.218 66 Q HN 0.603 nan 8.270 nan 0.000 0.405 67 Q N 1.890 121.719 119.800 0.049 0.000 2.365 67 Q HA 0.374 4.741 4.340 0.045 0.000 0.269 67 Q C -1.088 174.950 176.000 0.063 0.000 1.061 67 Q CA -0.775 55.058 55.803 0.051 0.000 0.816 67 Q CB 2.031 30.803 28.738 0.057 0.000 1.325 67 Q HN 0.580 nan 8.270 nan 0.000 0.446 68 Q N 1.398 121.228 119.800 0.050 0.000 2.392 68 Q HA 0.252 4.619 4.340 0.045 0.000 0.262 68 Q C -1.108 174.916 176.000 0.039 0.000 1.003 68 Q CA 0.223 56.051 55.803 0.042 0.000 0.888 68 Q CB 0.571 29.327 28.738 0.031 0.000 1.260 68 Q HN 0.467 nan 8.270 nan 0.000 0.435 69 L N 4.571 125.809 121.223 0.025 0.000 2.342 69 L HA 0.544 4.911 4.340 0.045 0.000 0.271 69 L C -2.077 174.794 176.870 0.002 0.000 1.008 69 L CA -2.482 52.370 54.840 0.021 0.000 0.818 69 L CB 1.309 43.376 42.059 0.013 0.000 1.296 69 L HN 0.578 nan 8.230 nan 0.000 0.427 70 P HA -0.032 nan 4.420 nan 0.000 0.264 70 P C -0.657 176.631 177.300 -0.019 0.000 1.193 70 P CA -0.193 62.903 63.100 -0.007 0.000 0.763 70 P CB 0.502 32.197 31.700 -0.008 0.000 0.810 71 K N 3.848 124.235 120.400 -0.021 0.000 2.504 71 K HA -0.121 4.226 4.320 0.045 0.000 0.278 71 K C 0.750 177.334 176.600 -0.027 0.000 1.025 71 K CA 0.431 56.703 56.287 -0.026 0.000 1.093 71 K CB -0.332 32.155 32.500 -0.022 0.000 0.873 71 K HN 0.420 nan 8.250 nan 0.000 0.483 72 N N 2.561 121.246 118.700 -0.025 0.000 2.936 72 N HA -0.199 4.568 4.740 0.045 0.000 0.236 72 N C -0.424 175.093 175.510 0.012 0.000 0.930 72 N CA 1.384 54.429 53.050 -0.009 0.000 0.966 72 N CB -0.627 37.850 38.487 -0.016 0.000 1.090 72 N HN 0.665 nan 8.380 nan 0.000 0.592 73 K N 0.523 120.925 120.400 0.003 0.000 2.387 73 K HA 0.247 4.594 4.320 0.045 0.000 0.203 73 K C 0.040 176.698 176.600 0.097 0.000 1.030 73 K CA 0.009 56.309 56.287 0.022 0.000 1.099 73 K CB 1.222 33.701 32.500 -0.035 0.000 0.863 73 K HN -0.079 nan 8.250 nan 0.000 0.529 74 V N 2.563 122.490 119.914 0.022 0.000 2.498 74 V HA 0.236 4.383 4.120 0.045 0.000 0.279 74 V C -0.051 175.959 176.094 -0.139 0.000 1.048 74 V CA -0.225 62.012 62.300 -0.104 0.000 0.967 74 V CB 1.176 32.807 31.823 -0.320 0.000 0.988 74 V HN 0.241 nan 8.190 nan 0.000 0.473 75 M N 5.467 124.969 119.600 -0.163 0.000 2.528 75 M HA 0.693 5.200 4.480 0.045 0.000 0.321 75 M C -1.850 174.272 176.300 -0.296 0.000 1.153 75 M CA -0.299 54.885 55.300 -0.194 0.000 0.951 75 M CB 1.924 34.432 32.600 -0.153 0.000 1.705 75 M HN 0.469 nan 8.290 nan 0.000 0.451 76 F N 2.450 122.600 119.950 0.333 0.000 2.598 76 F HA 0.801 5.357 4.527 0.049 0.000 0.327 76 F C -0.712 175.377 175.800 0.481 0.000 1.057 76 F CA -0.383 57.882 58.000 0.441 0.000 0.957 76 F CB 1.483 40.764 39.000 0.469 0.000 1.278 76 F HN 0.623 nan 8.300 nan 0.000 0.484 77 W N -0.934 120.627 121.300 0.435 0.000 3.075 77 W HA 0.784 5.490 4.660 0.077 0.000 0.334 77 W C -1.979 174.665 176.519 0.207 0.000 1.243 77 W CA -1.438 55.971 57.345 0.106 0.000 1.170 77 W CB 1.200 30.643 29.460 -0.028 0.000 1.452 77 W HN 0.391 nan 8.180 nan 0.000 0.572 78 S N 0.146 115.939 115.700 0.153 0.000 2.619 78 S HA 0.526 5.023 4.470 0.045 0.000 0.280 78 S C 0.276 175.006 174.600 0.217 0.000 1.150 78 S CA -0.039 58.253 58.200 0.153 0.000 0.978 78 S CB 1.330 64.631 63.200 0.168 0.000 1.041 78 S HN 1.527 nan 8.310 nan 0.000 0.485 79 G N 1.273 110.266 108.800 0.322 0.000 2.305 79 G HA2 -0.207 3.780 3.960 0.045 0.000 0.287 79 G HA3 -0.207 3.780 3.960 0.045 0.000 0.287 79 G C 0.279 175.311 174.900 0.220 0.000 1.036 79 G CA 0.541 45.796 45.100 0.259 0.000 0.887 79 G HN 1.730 nan 8.290 nan 0.000 0.505 80 V N -4.472 115.620 119.914 0.297 0.000 3.028 80 V HA 0.440 4.587 4.120 0.045 0.000 0.418 80 V C 1.299 177.376 176.094 -0.028 0.000 1.433 80 V CA 0.014 62.375 62.300 0.101 0.000 1.543 80 V CB -0.850 30.983 31.823 0.017 0.000 1.329 80 V HN 0.376 nan 8.190 nan 0.000 0.646 81 Y N 2.264 122.450 120.300 -0.189 0.000 2.002 81 Y HA -0.298 4.271 4.550 0.031 0.000 0.268 81 Y C 2.105 177.835 175.900 -0.285 0.000 1.177 81 Y CA 2.843 60.594 58.100 -0.581 0.000 1.111 81 Y CB -0.081 38.128 38.460 -0.418 0.000 0.952 81 Y HN 0.449 nan 8.280 nan 0.000 0.491 82 D N -0.305 120.180 120.400 0.141 0.000 2.123 82 D HA -0.164 4.503 4.640 0.045 0.000 0.196 82 D C 2.039 178.355 176.300 0.026 0.000 0.992 82 D CA 1.927 55.998 54.000 0.118 0.000 0.833 82 D CB -0.281 40.560 40.800 0.067 0.000 0.954 82 D HN 0.538 nan 8.370 nan 0.000 0.455 83 E N 0.667 120.854 120.200 -0.023 0.000 2.076 83 E HA 0.032 4.409 4.350 0.045 0.000 0.190 83 E C 2.089 178.651 176.600 -0.062 0.000 0.979 83 E CA 0.930 57.312 56.400 -0.030 0.000 0.807 83 E CB -0.218 29.454 29.700 -0.047 0.000 0.761 83 E HN 0.197 nan 8.360 nan 0.000 0.454 84 A N 0.654 123.370 122.820 -0.174 0.000 1.908 84 A HA -0.242 4.105 4.320 0.045 0.000 0.218 84 A C 1.639 179.025 177.584 -0.330 0.000 1.181 84 A CA 1.920 53.788 52.037 -0.282 0.000 0.627 84 A CB -0.788 17.920 19.000 -0.486 0.000 0.818 84 A HN 0.284 nan 8.150 nan 0.000 0.445 85 H N -0.431 118.427 119.070 -0.354 0.000 2.470 85 H HA -0.014 4.557 4.556 0.025 0.000 0.289 85 H C 1.576 176.862 175.328 -0.069 0.000 1.033 85 H CA 1.235 57.129 56.048 -0.256 0.000 1.331 85 H CB 0.001 29.545 29.762 -0.362 0.000 1.414 85 H HN 0.430 nan 8.280 nan 0.000 0.545 86 D N -0.194 120.254 120.400 0.079 0.000 2.084 86 D HA -0.192 4.475 4.640 0.045 0.000 0.194 86 D C 1.841 178.213 176.300 0.120 0.000 0.990 86 D CA 1.045 55.102 54.000 0.094 0.000 0.826 86 D CB -0.585 40.272 40.800 0.094 0.000 0.971 86 D HN 0.331 nan 8.370 nan 0.000 0.453 87 Y N 1.454 121.746 120.300 -0.015 0.000 2.207 87 Y HA -0.163 4.407 4.550 0.034 0.000 0.287 87 Y C 2.206 178.156 175.900 0.083 0.000 1.156 87 Y CA 1.385 59.496 58.100 0.020 0.000 1.182 87 Y CB -0.412 38.033 38.460 -0.025 0.000 0.979 87 Y HN -0.045 nan 8.280 nan 0.000 0.521 88 A N -0.166 122.685 122.820 0.050 0.000 2.015 88 A HA -0.139 4.208 4.320 0.045 0.000 0.219 88 A C 1.034 178.636 177.584 0.029 0.000 1.163 88 A CA 0.936 53.017 52.037 0.073 0.000 0.646 88 A CB -0.634 18.370 19.000 0.007 0.000 0.806 88 A HN 0.637 nan 8.150 nan 0.000 0.448 89 N N -0.072 118.642 118.700 0.023 0.000 2.610 89 N HA -0.153 4.614 4.740 0.045 0.000 0.271 89 N C -0.460 175.085 175.510 0.059 0.000 1.146 89 N CA 0.856 53.920 53.050 0.023 0.000 0.711 89 N CB -1.211 37.257 38.487 -0.031 0.000 0.883 89 N HN 0.417 nan 8.380 nan 0.000 0.548 90 T N 0.646 115.268 114.554 0.114 0.000 3.397 90 T HA -0.167 4.210 4.350 0.045 0.000 0.401 90 T C 1.378 176.211 174.700 0.222 0.000 0.769 90 T CA 2.194 64.409 62.100 0.191 0.000 1.981 90 T CB -1.699 67.241 68.868 0.120 0.000 1.714 90 T HN 1.168 nan 8.240 nan 0.000 0.632 91 G N 0.310 109.216 108.800 0.176 0.000 2.234 91 G HA2 -0.390 3.597 3.960 0.045 0.000 0.260 91 G HA3 -0.390 3.597 3.960 0.045 0.000 0.260 91 G C 0.997 175.931 174.900 0.058 0.000 0.987 91 G CA 0.830 46.015 45.100 0.142 0.000 0.625 91 G HN 0.629 nan 8.290 nan 0.000 0.532 92 R N 0.185 120.701 120.500 0.026 0.000 2.066 92 R HA 0.080 4.447 4.340 0.045 0.000 0.232 92 R C 2.509 178.746 176.300 -0.105 0.000 1.131 92 R CA 1.713 57.794 56.100 -0.032 0.000 0.955 92 R CB -0.189 30.090 30.300 -0.035 0.000 0.851 92 R HN 0.456 nan 8.270 nan 0.000 0.432 93 K N -1.448 118.868 120.400 -0.140 0.000 2.214 93 K HA 0.067 4.414 4.320 0.045 0.000 0.201 93 K C -0.329 175.967 176.600 -0.507 0.000 1.049 93 K CA 0.686 56.780 56.287 -0.322 0.000 0.978 93 K CB 0.487 32.783 32.500 -0.341 0.000 0.842 93 K HN -0.042 nan 8.250 nan 0.000 0.474 94 Y N -0.837 119.412 120.300 -0.085 0.000 2.677 94 Y HA 0.378 4.947 4.550 0.032 0.000 0.334 94 Y C -0.688 175.195 175.900 -0.029 0.000 1.154 94 Y CA -1.394 56.675 58.100 -0.051 0.000 1.070 94 Y CB 1.195 39.628 38.460 -0.045 0.000 1.294 94 Y HN -0.257 nan 8.280 nan 0.000 0.475 95 I N 1.649 122.325 120.570 0.177 0.000 2.378 95 I HA 0.304 4.501 4.170 0.045 0.000 0.291 95 I C 0.114 176.312 176.117 0.134 0.000 0.992 95 I CA -0.629 60.740 61.300 0.115 0.000 1.154 95 I CB 1.175 39.242 38.000 0.111 0.000 1.315 95 I HN 0.728 nan 8.210 nan 0.000 0.448 96 T N 3.149 117.746 114.554 0.071 0.000 2.944 96 T HA 0.318 4.695 4.350 0.045 0.000 0.284 96 T C 1.102 175.770 174.700 -0.053 0.000 1.010 96 T CA -0.685 61.448 62.100 0.054 0.000 1.025 96 T CB 1.455 70.257 68.868 -0.109 0.000 1.079 96 T HN 0.343 nan 8.240 nan 0.000 0.516 97 L N 0.818 121.856 121.223 -0.309 0.000 2.081 97 L HA -0.045 4.322 4.340 0.045 0.000 0.212 97 L C 2.106 178.950 176.870 -0.042 0.000 1.080 97 L CA 1.948 56.423 54.840 -0.608 0.000 0.754 97 L CB -1.434 40.368 42.059 -0.429 0.000 0.893 97 L HN 0.790 nan 8.230 nan 0.000 0.433 98 E N -0.259 120.048 120.200 0.179 0.000 2.401 98 E HA -0.133 4.244 4.350 0.045 0.000 0.199 98 E C 1.587 178.360 176.600 0.288 0.000 1.023 98 E CA 0.946 57.516 56.400 0.282 0.000 0.859 98 E CB -0.262 29.616 29.700 0.296 0.000 0.780 98 E HN 0.582 nan 8.360 nan 0.000 0.523 99 D N -0.512 119.971 120.400 0.139 0.000 2.366 99 D HA -0.011 4.656 4.640 0.045 0.000 0.205 99 D C 0.539 176.725 176.300 -0.191 0.000 1.022 99 D CA 0.479 54.434 54.000 -0.075 0.000 0.868 99 D CB 0.100 40.764 40.800 -0.227 0.000 0.953 99 D HN 0.224 nan 8.370 nan 0.000 0.514 100 T N -0.867 113.677 114.554 -0.018 0.000 2.828 100 T HA 0.100 4.477 4.350 0.045 0.000 0.290 100 T C 1.480 176.139 174.700 -0.068 0.000 1.019 100 T CA -0.713 61.385 62.100 -0.004 0.000 1.031 100 T CB 1.550 70.439 68.868 0.035 0.000 1.001 100 T HN -0.188 nan 8.240 nan 0.000 0.531 101 L N 2.466 123.480 121.223 -0.349 0.000 1.963 101 L HA 0.023 4.390 4.340 0.045 0.000 0.220 101 L C -0.580 176.144 176.870 -0.243 0.000 1.076 101 L CA 2.204 56.594 54.840 -0.750 0.000 0.772 101 L CB -1.643 40.029 42.059 -0.644 0.000 0.892 101 L HN 0.628 nan 8.230 nan 0.000 0.435 102 P HA -0.123 nan 4.420 nan 0.000 0.215 102 P C 1.693 179.125 177.300 0.220 0.000 1.153 102 P CA 2.132 65.280 63.100 0.081 0.000 0.853 102 P CB -0.481 31.277 31.700 0.098 0.000 0.788 103 G N -1.141 107.822 108.800 0.272 0.000 2.442 103 G HA2 -0.297 3.690 3.960 0.045 0.000 0.219 103 G HA3 -0.297 3.690 3.960 0.045 0.000 0.219 103 G C 1.661 176.814 174.900 0.422 0.000 1.141 103 G CA 0.632 46.011 45.100 0.465 0.000 0.763 103 G HN 0.254 nan 8.290 nan 0.000 0.554 104 Y N 0.808 121.205 120.300 0.162 0.000 2.243 104 Y HA 0.081 4.652 4.550 0.036 0.000 0.293 104 Y C 2.905 178.855 175.900 0.084 0.000 1.124 104 Y CA 1.478 59.681 58.100 0.173 0.000 1.159 104 Y CB -0.050 38.558 38.460 0.245 0.000 1.008 104 Y HN 0.125 nan 8.280 nan 0.000 0.527 105 M N -0.844 118.832 119.600 0.128 0.000 2.117 105 M HA -0.199 4.308 4.480 0.045 0.000 0.262 105 M C 1.456 177.672 176.300 -0.140 0.000 1.065 105 M CA 1.293 56.518 55.300 -0.125 0.000 1.114 105 M CB -0.283 32.063 32.600 -0.424 0.000 1.361 105 M HN 0.225 nan 8.290 nan 0.000 0.408 106 L N -0.086 121.129 121.223 -0.013 0.000 2.529 106 L HA 0.116 4.483 4.340 0.045 0.000 0.223 106 L C 0.520 177.593 176.870 0.339 0.000 1.113 106 L CA 0.334 55.183 54.840 0.014 0.000 0.861 106 L CB -1.541 40.426 42.059 -0.152 0.000 1.012 106 L HN 0.265 nan 8.230 nan 0.000 0.461 107 N N 0.585 119.496 118.700 0.352 0.000 2.315 107 N HA -0.147 4.620 4.740 0.045 0.000 0.270 107 N C 0.991 176.623 175.510 0.204 0.000 1.329 107 N CA 1.037 54.281 53.050 0.323 0.000 0.860 107 N CB 0.325 38.903 38.487 0.152 0.000 1.095 107 N HN 0.128 nan 8.380 nan 0.000 0.487 108 S N 0.142 115.973 115.700 0.219 0.000 2.765 108 S HA -0.187 4.310 4.470 0.045 0.000 0.266 108 S C 0.084 174.796 174.600 0.187 0.000 1.302 108 S CA 0.465 58.739 58.200 0.123 0.000 1.274 108 S CB -1.496 61.724 63.200 0.034 0.000 1.559 108 S HN 0.553 nan 8.310 nan 0.000 0.658 109 L N 1.403 122.810 121.223 0.307 0.000 2.439 109 L HA 0.561 4.928 4.340 0.045 0.000 0.261 109 L C 0.302 177.461 176.870 0.481 0.000 1.153 109 L CA -0.504 54.551 54.840 0.358 0.000 0.808 109 L CB 0.884 43.134 42.059 0.319 0.000 1.126 109 L HN 0.019 nan 8.230 nan 0.000 0.460 110 V N 1.127 121.297 119.914 0.426 0.000 2.487 110 V HA 0.499 4.646 4.120 0.045 0.000 0.298 110 V C -0.902 175.476 176.094 0.473 0.000 1.028 110 V CA -0.411 62.084 62.300 0.324 0.000 0.860 110 V CB 1.380 33.313 31.823 0.184 0.000 0.991 110 V HN 0.871 nan 8.190 nan 0.000 0.427 111 W N 4.395 125.778 121.300 0.139 0.000 3.074 111 W HA 0.803 5.488 4.660 0.042 0.000 0.332 111 W C -1.145 175.448 176.519 0.124 0.000 1.253 111 W CA -1.041 56.372 57.345 0.113 0.000 1.180 111 W CB 1.104 30.563 29.460 -0.002 0.000 1.445 111 W HN 0.835 nan 8.180 nan 0.000 0.573 112 c N 0.645 119.436 118.600 0.318 0.000 3.302 112 c HA 0.901 5.499 4.570 0.045 0.000 0.347 112 c C 0.422 174.791 174.090 0.465 0.000 1.218 112 c CA -0.214 56.274 56.329 0.266 0.000 1.234 112 c CB 1.190 43.850 42.510 0.250 0.000 1.551 112 c HN 1.472 nan 8.230 nan 0.000 0.501 113 G N 1.092 110.170 108.800 0.463 0.000 2.507 113 G HA2 0.589 4.576 3.960 0.045 0.000 0.271 113 G HA3 0.589 4.576 3.960 0.045 0.000 0.271 113 G C -0.790 174.199 174.900 0.149 0.000 1.189 113 G CA -0.003 45.298 45.100 0.335 0.000 0.859 113 G HN 1.292 nan 8.290 nan 0.000 0.542 114 Q N -0.449 119.370 119.800 0.033 0.000 2.456 114 Q HA 0.456 4.823 4.340 0.045 0.000 0.284 114 Q C 0.310 176.267 176.000 -0.071 0.000 1.061 114 Q CA -1.078 54.718 55.803 -0.011 0.000 0.799 114 Q CB 1.904 30.629 28.738 -0.023 0.000 1.445 114 Q HN 0.422 nan 8.270 nan 0.000 0.411 115 R N 0.316 120.811 120.500 -0.009 0.000 2.093 115 R HA 0.180 4.547 4.340 0.045 0.000 0.224 115 R C 0.515 176.874 176.300 0.099 0.000 1.101 115 R CA 0.978 57.111 56.100 0.055 0.000 0.979 115 R CB 0.007 30.342 30.300 0.059 0.000 0.877 115 R HN 0.674 nan 8.270 nan 0.000 0.441 116 A N 2.112 124.951 122.820 0.032 0.000 2.371 116 A HA 0.119 4.466 4.320 0.045 0.000 0.257 116 A C 0.013 177.598 177.584 0.002 0.000 1.089 116 A CA -0.545 51.522 52.037 0.049 0.000 0.794 116 A CB 0.198 19.206 19.000 0.015 0.000 1.029 116 A HN 0.219 nan 8.150 nan 0.000 0.488 117 N N 1.628 120.392 118.700 0.106 0.000 2.232 117 N HA -0.014 4.753 4.740 0.045 0.000 0.251 117 N C -1.712 173.753 175.510 -0.074 0.000 1.242 117 N CA -0.004 53.096 53.050 0.085 0.000 0.837 117 N CB 0.590 39.164 38.487 0.145 0.000 1.079 117 N HN 0.423 nan 8.380 nan 0.000 0.461 118 P HA 0.160 nan 4.420 nan 0.000 0.256 118 P C 0.620 177.781 177.300 -0.231 0.000 1.384 118 P CA 0.247 63.331 63.100 -0.026 0.000 0.879 118 P CB 0.264 31.962 31.700 -0.003 0.000 1.403 119 G N 0.011 108.311 108.800 -0.833 0.000 2.279 119 G HA2 -0.221 3.766 3.960 0.045 0.000 0.223 119 G HA3 -0.221 3.766 3.960 0.045 0.000 0.223 119 G C -0.120 174.571 174.900 -0.348 0.000 1.015 119 G CA 0.040 44.265 45.100 -1.458 0.000 0.621 119 G HN 0.458 nan 8.290 nan 0.000 0.506 120 F N -0.126 119.700 119.950 -0.206 0.000 2.650 120 F HA 0.829 5.384 4.527 0.045 0.000 0.320 120 F C -0.829 175.016 175.800 0.075 0.000 1.091 120 F CA -2.463 55.563 58.000 0.044 0.000 0.962 120 F CB 0.983 40.167 39.000 0.307 0.000 1.363 120 F HN -0.008 nan 8.300 nan 0.000 0.482 121 N N 1.055 119.839 118.700 0.141 0.000 2.419 121 N HA 0.218 4.985 4.740 0.045 0.000 0.277 121 N C -0.395 175.141 175.510 0.044 0.000 1.006 121 N CA -0.065 52.988 53.050 0.005 0.000 0.923 121 N CB 1.504 40.023 38.487 0.055 0.000 1.140 121 N HN 0.915 nan 8.380 nan 0.000 0.488 122 E N 1.632 121.795 120.200 -0.062 0.000 2.481 122 E HA 0.086 4.463 4.350 0.045 0.000 0.198 122 E C 0.612 177.230 176.600 0.028 0.000 1.027 122 E CA -0.023 56.388 56.400 0.019 0.000 0.900 122 E CB 0.628 30.311 29.700 -0.028 0.000 0.993 122 E HN 0.421 nan 8.360 nan 0.000 0.482 123 K N 0.094 120.497 120.400 0.006 0.000 2.102 123 K HA 0.148 4.495 4.320 0.045 0.000 0.206 123 K C 0.784 177.391 176.600 0.012 0.000 1.031 123 K CA 0.492 56.782 56.287 0.006 0.000 0.962 123 K CB 0.019 32.513 32.500 -0.011 0.000 0.811 123 K HN -0.001 nan 8.250 nan 0.000 0.453 124 V N 0.264 120.178 119.914 0.001 0.000 2.962 124 V HA 0.425 4.572 4.120 0.045 0.000 0.313 124 V C -1.555 174.516 176.094 -0.037 0.000 1.099 124 V CA -0.816 61.472 62.300 -0.020 0.000 0.971 124 V CB 2.080 33.880 31.823 -0.038 0.000 1.028 124 V HN 0.337 nan 8.190 nan 0.000 0.430 125 c N 6.223 124.766 118.600 -0.094 0.000 2.498 125 c HA 0.663 5.260 4.570 0.045 0.000 0.316 125 c C -2.468 171.422 174.090 -0.333 0.000 1.209 125 c CA -0.990 55.209 56.329 -0.217 0.000 1.518 125 c CB 1.784 44.140 42.510 -0.255 0.000 2.147 125 c HN 0.853 nan 8.230 nan 0.000 0.483 126 P HA 0.085 nan 4.420 nan 0.000 0.270 126 P C -0.870 176.097 177.300 -0.554 0.000 1.223 126 P CA 0.198 63.073 63.100 -0.374 0.000 0.785 126 P CB 0.502 32.024 31.700 -0.296 0.000 0.923 127 D N 0.507 120.725 120.400 -0.304 0.000 2.374 127 D HA 0.056 4.723 4.640 0.045 0.000 0.240 127 D C 0.706 176.920 176.300 -0.142 0.000 1.229 127 D CA -0.242 53.636 54.000 -0.204 0.000 0.895 127 D CB -0.743 40.002 40.800 -0.091 0.000 1.046 127 D HN 0.152 nan 8.370 nan 0.000 0.498 128 F N 2.459 122.404 119.950 -0.009 0.000 2.257 128 F HA -0.248 4.305 4.527 0.044 0.000 0.302 128 F C 2.305 178.120 175.800 0.026 0.000 1.056 128 F CA 1.207 59.209 58.000 0.004 0.000 1.353 128 F CB -0.338 38.661 39.000 -0.001 0.000 1.064 128 F HN 0.498 nan 8.300 nan 0.000 0.520 129 K N 0.360 120.863 120.400 0.171 0.000 2.589 129 K HA -0.157 4.190 4.320 0.045 0.000 0.195 129 K C 1.394 178.044 176.600 0.082 0.000 1.042 129 K CA 1.509 57.866 56.287 0.117 0.000 0.940 129 K CB -0.854 31.697 32.500 0.085 0.000 0.776 129 K HN 0.344 nan 8.250 nan 0.000 0.487 130 T N -2.439 112.157 114.554 0.071 0.000 3.044 130 T HA 0.142 4.519 4.350 0.045 0.000 0.250 130 T C 0.611 175.356 174.700 0.075 0.000 1.081 130 T CA -0.450 61.679 62.100 0.048 0.000 1.040 130 T CB -0.214 68.658 68.868 0.007 0.000 0.962 130 T HN 0.291 nan 8.240 nan 0.000 0.506 131 c N 2.808 121.485 118.600 0.128 0.000 2.382 131 c HA 0.615 5.212 4.570 0.045 0.000 0.363 131 c C -2.101 172.056 174.090 0.111 0.000 1.213 131 c CA -1.537 54.877 56.329 0.141 0.000 2.363 131 c CB 1.090 43.741 42.510 0.235 0.000 2.397 131 c HN 0.396 nan 8.230 nan 0.000 0.573 132 P HA -0.008 nan 4.420 nan 0.000 0.266 132 P C 0.814 178.163 177.300 0.083 0.000 1.193 132 P CA 0.361 63.505 63.100 0.072 0.000 0.770 132 P CB 0.360 32.095 31.700 0.058 0.000 0.836 133 V N 2.501 122.459 119.914 0.074 0.000 2.282 133 V HA -0.306 3.841 4.120 0.045 0.000 0.249 133 V C 2.360 178.509 176.094 0.092 0.000 1.057 133 V CA 2.484 64.836 62.300 0.086 0.000 1.032 133 V CB -1.004 30.858 31.823 0.065 0.000 0.645 133 V HN 0.721 nan 8.190 nan 0.000 0.447 134 Q N 0.518 120.362 119.800 0.074 0.000 2.181 134 Q HA -0.170 4.197 4.340 0.045 0.000 0.205 134 Q C 2.075 178.116 176.000 0.070 0.000 0.980 134 Q CA 2.478 58.325 55.803 0.073 0.000 0.862 134 Q CB -0.906 27.865 28.738 0.055 0.000 0.905 134 Q HN 0.644 nan 8.270 nan 0.000 0.429 135 A N 2.065 124.924 122.820 0.065 0.000 1.832 135 A HA -0.120 4.227 4.320 0.045 0.000 0.214 135 A C 2.315 179.901 177.584 0.004 0.000 1.200 135 A CA 1.317 53.383 52.037 0.050 0.000 0.610 135 A CB -0.590 18.458 19.000 0.079 0.000 0.842 135 A HN 0.387 nan 8.150 nan 0.000 0.444 136 R N -0.030 120.501 120.500 0.051 0.000 2.178 136 R HA -0.214 4.153 4.340 0.045 0.000 0.257 136 R C 1.132 177.450 176.300 0.030 0.000 1.163 136 R CA 1.919 58.042 56.100 0.038 0.000 0.981 136 R CB -0.348 30.044 30.300 0.152 0.000 0.878 136 R HN 0.713 nan 8.270 nan 0.000 0.454 137 E N -0.718 119.545 120.200 0.105 0.000 2.562 137 E HA 0.081 4.458 4.350 0.045 0.000 0.214 137 E C 1.137 177.787 176.600 0.083 0.000 0.979 137 E CA -0.161 56.344 56.400 0.175 0.000 1.002 137 E CB 0.672 30.499 29.700 0.211 0.000 1.048 137 E HN 0.088 nan 8.360 nan 0.000 0.488 138 S N 1.079 116.835 115.700 0.093 0.000 2.422 138 S HA -0.283 4.214 4.470 0.045 0.000 0.248 138 S C 1.583 176.317 174.600 0.224 0.000 1.069 138 S CA 1.893 60.201 58.200 0.180 0.000 1.214 138 S CB -0.264 63.101 63.200 0.274 0.000 1.122 138 S HN 0.464 nan 8.310 nan 0.000 0.432 139 F N -0.308 119.662 119.950 0.034 0.000 2.074 139 F HA 0.060 4.612 4.527 0.042 0.000 0.293 139 F C 1.902 177.587 175.800 -0.192 0.000 1.116 139 F CA 1.607 59.457 58.000 -0.250 0.000 1.212 139 F CB -0.567 38.053 39.000 -0.633 0.000 0.998 139 F HN 0.342 nan 8.300 nan 0.000 0.471 140 W N 0.385 121.802 121.300 0.194 0.000 2.467 140 W HA 0.083 4.772 4.660 0.048 0.000 0.275 140 W C 2.569 179.052 176.519 -0.059 0.000 1.239 140 W CA 0.981 58.404 57.345 0.130 0.000 1.266 140 W CB -0.983 28.649 29.460 0.287 0.000 1.112 140 W HN 0.139 nan 8.180 nan 0.000 0.576 141 G N 0.286 109.000 108.800 -0.143 0.000 2.421 141 G HA2 -0.311 3.676 3.960 0.045 0.000 0.216 141 G HA3 -0.311 3.676 3.960 0.045 0.000 0.216 141 G C 1.392 175.758 174.900 -0.891 0.000 1.171 141 G CA 1.341 45.697 45.100 -1.239 0.000 0.775 141 G HN 0.091 nan 8.290 nan 0.000 0.543 142 M N 1.861 121.101 119.600 -0.599 0.000 2.080 142 M HA 0.124 4.631 4.480 0.045 0.000 0.260 142 M C 2.670 178.402 176.300 -0.948 0.000 1.068 142 M CA 1.596 56.535 55.300 -0.601 0.000 1.109 142 M CB -0.744 31.611 32.600 -0.409 0.000 1.342 142 M HN 0.238 nan 8.290 nan 0.000 0.405 143 A N -1.251 120.857 122.820 -1.187 0.000 1.948 143 A HA -0.177 4.170 4.320 0.045 0.000 0.220 143 A C 2.298 179.716 177.584 -0.277 0.000 1.177 143 A CA 2.410 53.847 52.037 -1.000 0.000 0.636 143 A CB -1.151 17.534 19.000 -0.525 0.000 0.815 143 A HN 0.611 nan 8.150 nan 0.000 0.449 144 S N -0.311 115.332 115.700 -0.096 0.000 2.436 144 S HA -0.046 4.451 4.470 0.045 0.000 0.228 144 S C 2.239 176.938 174.600 0.165 0.000 1.014 144 S CA 1.024 59.333 58.200 0.181 0.000 0.950 144 S CB -0.167 63.194 63.200 0.270 0.000 0.784 144 S HN 0.658 nan 8.310 nan 0.000 0.504 145 S N 1.523 117.209 115.700 -0.024 0.000 2.344 145 S HA -0.109 4.388 4.470 0.045 0.000 0.217 145 S C 2.135 176.755 174.600 0.034 0.000 1.033 145 S CA 1.327 59.529 58.200 0.003 0.000 1.017 145 S CB -0.698 62.450 63.200 -0.087 0.000 0.941 145 S HN 0.523 nan 8.310 nan 0.000 0.430 146 S N -0.044 115.604 115.700 -0.087 0.000 2.387 146 S HA -0.175 4.322 4.470 0.045 0.000 0.230 146 S C 1.661 176.356 174.600 0.158 0.000 1.035 146 S CA 1.368 59.556 58.200 -0.019 0.000 1.014 146 S CB -0.481 62.630 63.200 -0.148 0.000 0.836 146 S HN 0.567 nan 8.310 nan 0.000 0.466 147 Y N 2.006 122.334 120.300 0.048 0.000 2.084 147 Y HA 0.069 4.646 4.550 0.045 0.000 0.279 147 Y C 2.507 178.526 175.900 0.199 0.000 1.119 147 Y CA 1.308 59.483 58.100 0.125 0.000 1.101 147 Y CB -1.363 37.191 38.460 0.156 0.000 0.989 147 Y HN 0.225 nan 8.280 nan 0.000 0.484 148 A N -0.392 122.554 122.820 0.210 0.000 1.971 148 A HA -0.379 3.969 4.320 0.045 0.000 0.222 148 A C 2.136 179.774 177.584 0.090 0.000 1.182 148 A CA 2.513 54.656 52.037 0.175 0.000 0.649 148 A CB -1.557 17.524 19.000 0.135 0.000 0.818 148 A HN 0.821 nan 8.150 nan 0.000 0.458 149 H N -0.127 118.957 119.070 0.023 0.000 2.357 149 H HA 0.003 4.586 4.556 0.044 0.000 0.301 149 H C 1.942 177.273 175.328 0.005 0.000 1.082 149 H CA 1.800 57.856 56.048 0.014 0.000 1.342 149 H CB -0.076 29.695 29.762 0.014 0.000 1.389 149 H HN 0.409 nan 8.280 nan 0.000 0.511 150 S N 0.368 116.113 115.700 0.075 0.000 2.603 150 S HA 0.214 4.711 4.470 0.045 0.000 0.229 150 S C 0.710 175.269 174.600 -0.069 0.000 0.972 150 S CA 0.237 58.443 58.200 0.010 0.000 0.935 150 S CB -0.224 63.023 63.200 0.078 0.000 0.769 150 S HN 0.602 nan 8.310 nan 0.000 0.536 151 A N 2.110 124.865 122.820 -0.108 0.000 2.388 151 A HA 0.433 4.780 4.320 0.045 0.000 0.257 151 A C 0.280 177.808 177.584 -0.094 0.000 1.095 151 A CA -0.238 51.727 52.037 -0.120 0.000 0.791 151 A CB 0.391 19.325 19.000 -0.111 0.000 1.029 151 A HN 0.392 nan 8.150 nan 0.000 0.489 152 E N 0.886 121.038 120.200 -0.081 0.000 2.317 152 E HA 0.582 4.959 4.350 0.045 0.000 0.270 152 E C 0.372 176.933 176.600 -0.065 0.000 0.885 152 E CA -0.279 56.080 56.400 -0.069 0.000 0.760 152 E CB 1.939 31.611 29.700 -0.047 0.000 1.227 152 E HN 1.456 nan 8.360 nan 0.000 0.434 153 G N 2.377 111.136 108.800 -0.069 0.000 2.496 153 G HA2 -0.260 3.727 3.960 0.045 0.000 0.243 153 G HA3 -0.260 3.727 3.960 0.045 0.000 0.243 153 G C -0.503 174.351 174.900 -0.077 0.000 1.176 153 G CA -0.379 44.687 45.100 -0.057 0.000 0.940 153 G HN 0.558 nan 8.290 nan 0.000 0.573 154 E N 0.037 120.211 120.200 -0.043 0.000 2.301 154 E HA 0.495 4.872 4.350 0.045 0.000 0.275 154 E C 0.357 176.955 176.600 -0.003 0.000 1.030 154 E CA -0.000 56.382 56.400 -0.029 0.000 0.852 154 E CB 1.789 31.493 29.700 0.007 0.000 1.060 154 E HN 1.102 nan 8.360 nan 0.000 0.401 155 V N -0.216 119.706 119.914 0.014 0.000 2.864 155 V HA 0.660 4.807 4.120 0.045 0.000 0.314 155 V C -0.324 175.854 176.094 0.139 0.000 1.073 155 V CA -0.697 61.659 62.300 0.094 0.000 0.956 155 V CB 2.052 33.997 31.823 0.203 0.000 1.023 155 V HN 0.559 nan 8.190 nan 0.000 0.435 156 T N 3.407 118.051 114.554 0.149 0.000 2.885 156 T HA 0.638 5.015 4.350 0.045 0.000 0.285 156 T C -1.522 173.315 174.700 0.228 0.000 1.019 156 T CA -0.137 62.027 62.100 0.105 0.000 1.010 156 T CB 1.417 70.248 68.868 -0.062 0.000 1.022 156 T HN 0.876 nan 8.240 nan 0.000 0.466 157 Y N 2.560 122.866 120.300 0.009 0.000 2.373 157 Y HA 0.647 5.225 4.550 0.046 0.000 0.336 157 Y C -0.986 174.853 175.900 -0.103 0.000 0.979 157 Y CA -1.597 56.490 58.100 -0.021 0.000 1.080 157 Y CB 1.505 39.867 38.460 -0.163 0.000 1.190 157 Y HN 0.620 nan 8.280 nan 0.000 0.446 158 M N 7.853 127.247 119.600 -0.342 0.000 2.268 158 M HA 0.706 5.213 4.480 0.045 0.000 0.344 158 M C -1.453 174.502 176.300 -0.575 0.000 1.106 158 M CA -0.900 54.166 55.300 -0.390 0.000 1.010 158 M CB 0.995 33.470 32.600 -0.208 0.000 1.649 158 M HN 0.570 nan 8.290 nan 0.000 0.443 159 V N 0.532 120.159 119.914 -0.478 0.000 3.040 159 V HA 0.649 4.797 4.120 0.045 0.000 0.312 159 V C -1.280 174.680 176.094 -0.222 0.000 1.115 159 V CA -0.940 61.123 62.300 -0.396 0.000 0.998 159 V CB 1.982 33.553 31.823 -0.420 0.000 1.042 159 V HN 0.801 nan 8.190 nan 0.000 0.433 160 D N 1.696 122.017 120.400 -0.132 0.000 2.373 160 D HA 0.553 5.220 4.640 0.045 0.000 0.227 160 D C 0.837 177.088 176.300 -0.082 0.000 1.091 160 D CA 0.333 54.279 54.000 -0.090 0.000 0.840 160 D CB 1.428 42.214 40.800 -0.023 0.000 1.060 160 D HN 0.922 nan 8.370 nan 0.000 0.502 161 G N 1.999 110.718 108.800 -0.134 0.000 3.189 161 G HA2 0.030 4.017 3.960 0.045 0.000 0.225 161 G HA3 0.030 4.017 3.960 0.045 0.000 0.225 161 G C 0.565 175.495 174.900 0.050 0.000 1.159 161 G CA -0.345 44.698 45.100 -0.094 0.000 0.763 161 G HN 0.409 nan 8.290 nan 0.000 0.549 162 S N 0.655 116.379 115.700 0.039 0.000 2.581 162 S HA 0.253 4.750 4.470 0.045 0.000 0.245 162 S C -0.210 174.416 174.600 0.044 0.000 1.115 162 S CA -0.540 57.702 58.200 0.070 0.000 1.093 162 S CB 0.026 63.267 63.200 0.068 0.000 0.853 162 S HN 0.300 nan 8.310 nan 0.000 0.479 163 N N 2.165 120.888 118.700 0.038 0.000 2.540 163 N HA 0.321 5.089 4.740 0.045 0.000 0.275 163 N C -2.089 173.441 175.510 0.033 0.000 1.053 163 N CA -1.932 51.137 53.050 0.033 0.000 0.876 163 N CB 1.873 40.378 38.487 0.030 0.000 1.284 163 N HN -0.046 nan 8.380 nan 0.000 0.518 164 P HA -0.166 nan 4.420 nan 0.000 0.216 164 P C 0.721 178.035 177.300 0.025 0.000 1.153 164 P CA 1.477 64.593 63.100 0.027 0.000 0.858 164 P CB 0.791 32.505 31.700 0.022 0.000 0.789 165 K N -0.543 119.872 120.400 0.024 0.000 1.991 165 K HA 0.030 4.377 4.320 0.045 0.000 0.207 165 K C 0.693 177.308 176.600 0.024 0.000 1.045 165 K CA 0.767 57.068 56.287 0.023 0.000 0.937 165 K CB -0.388 32.126 32.500 0.022 0.000 0.720 165 K HN -0.053 nan 8.250 nan 0.000 0.438 166 V N 4.228 124.159 119.914 0.028 0.000 2.334 166 V HA 0.162 4.309 4.120 0.045 0.000 0.267 166 V C -2.329 173.784 176.094 0.032 0.000 1.040 166 V CA -1.988 60.330 62.300 0.030 0.000 0.866 166 V CB 0.730 32.575 31.823 0.037 0.000 1.019 166 V HN 0.107 nan 8.190 nan 0.000 0.468 167 P HA 0.100 nan 4.420 nan 0.000 0.269 167 P C 0.818 178.151 177.300 0.056 0.000 1.217 167 P CA 0.055 63.181 63.100 0.044 0.000 0.783 167 P CB 0.780 32.507 31.700 0.045 0.000 0.898 168 A N 1.395 124.257 122.820 0.071 0.000 1.908 168 A HA -0.150 4.197 4.320 0.045 0.000 0.218 168 A C 0.681 178.371 177.584 0.177 0.000 1.181 168 A CA 1.635 53.717 52.037 0.074 0.000 0.627 168 A CB -1.120 17.913 19.000 0.054 0.000 0.818 168 A HN 0.646 nan 8.150 nan 0.000 0.445 169 Y N -0.395 119.970 120.300 0.108 0.000 2.409 169 Y HA 0.656 5.232 4.550 0.043 0.000 0.343 169 Y C -0.453 175.531 175.900 0.140 0.000 0.973 169 Y CA -1.357 56.852 58.100 0.183 0.000 1.064 169 Y CB 1.224 39.819 38.460 0.225 0.000 1.207 169 Y HN 0.182 nan 8.280 nan 0.000 0.452 170 R N 5.838 125.885 120.500 -0.756 0.000 2.604 170 R HA 0.306 4.673 4.340 0.045 0.000 0.281 170 R C -2.598 173.233 176.300 -0.781 0.000 1.020 170 R CA -1.938 53.813 56.100 -0.582 0.000 0.899 170 R CB 2.051 32.228 30.300 -0.205 0.000 1.205 170 R HN 0.408 nan 8.270 nan 0.000 0.450 171 P HA -0.034 nan 4.420 nan 0.000 0.241 171 P C -0.359 176.804 177.300 -0.227 0.000 1.191 171 P CA 0.784 63.673 63.100 -0.352 0.000 0.771 171 P CB 0.226 31.833 31.700 -0.154 0.000 0.929 172 D N -2.466 117.824 120.400 -0.183 0.000 2.440 172 D HA 0.025 4.692 4.640 0.045 0.000 0.216 172 D C 0.178 176.455 176.300 -0.038 0.000 1.150 172 D CA -0.215 53.709 54.000 -0.127 0.000 0.832 172 D CB -0.461 40.286 40.800 -0.088 0.000 0.992 172 D HN -0.028 nan 8.370 nan 0.000 0.502 173 S N -0.532 115.163 115.700 -0.008 0.000 2.576 173 S HA 0.118 4.615 4.470 0.045 0.000 0.276 173 S C 0.838 175.572 174.600 0.222 0.000 1.339 173 S CA -0.740 57.552 58.200 0.153 0.000 1.039 173 S CB 0.506 63.805 63.200 0.166 0.000 0.902 173 S HN -0.036 nan 8.310 nan 0.000 0.516 174 F N 0.835 120.834 119.950 0.081 0.000 2.184 174 F HA -0.102 4.454 4.527 0.048 0.000 0.301 174 F C 1.802 177.669 175.800 0.112 0.000 1.076 174 F CA 1.195 59.300 58.000 0.174 0.000 1.295 174 F CB -0.988 38.121 39.000 0.182 0.000 1.026 174 F HN 0.784 nan 8.300 nan 0.000 0.494 175 F N 0.512 120.545 119.950 0.139 0.000 2.095 175 F HA -0.089 4.466 4.527 0.047 0.000 0.298 175 F C 2.384 178.112 175.800 -0.119 0.000 1.104 175 F CA 1.898 59.865 58.000 -0.056 0.000 1.232 175 F CB -0.876 38.070 39.000 -0.091 0.000 0.987 175 F HN -0.094 nan 8.300 nan 0.000 0.475 176 G N -0.859 107.885 108.800 -0.093 0.000 2.623 176 G HA2 -0.084 3.903 3.960 0.045 0.000 0.214 176 G HA3 -0.084 3.903 3.960 0.045 0.000 0.214 176 G C 1.608 176.338 174.900 -0.283 0.000 1.138 176 G CA 0.263 45.260 45.100 -0.173 0.000 0.794 176 G HN 0.317 nan 8.290 nan 0.000 0.535 177 K N -1.116 119.063 120.400 -0.368 0.000 2.141 177 K HA 0.183 4.530 4.320 0.045 0.000 0.202 177 K C 1.561 177.688 176.600 -0.788 0.000 1.045 177 K CA 0.717 56.620 56.287 -0.641 0.000 0.971 177 K CB 0.098 32.022 32.500 -0.960 0.000 0.795 177 K HN 0.379 nan 8.250 nan 0.000 0.459 178 Y N -0.162 119.977 120.300 -0.269 0.000 2.589 178 Y HA 0.217 4.794 4.550 0.044 0.000 0.271 178 Y C 1.617 177.386 175.900 -0.218 0.000 1.107 178 Y CA -0.149 57.817 58.100 -0.223 0.000 1.273 178 Y CB 0.426 38.763 38.460 -0.205 0.000 1.266 178 Y HN -0.023 nan 8.280 nan 0.000 0.504 179 E N 0.274 120.360 120.200 -0.190 0.000 2.021 179 E HA -0.094 4.283 4.350 0.045 0.000 0.191 179 E C 1.787 177.996 176.600 -0.651 0.000 0.971 179 E CA 0.770 56.929 56.400 -0.402 0.000 0.825 179 E CB -0.384 29.026 29.700 -0.484 0.000 0.788 179 E HN 0.099 nan 8.360 nan 0.000 0.460 180 L N 2.327 122.889 121.223 -1.102 0.000 1.987 180 L HA -0.189 4.178 4.340 0.045 0.000 0.230 180 L C -1.100 175.560 176.870 -0.350 0.000 1.089 180 L CA 2.368 56.726 54.840 -0.804 0.000 0.802 180 L CB -1.365 40.171 42.059 -0.873 0.000 0.905 180 L HN 0.129 nan 8.230 nan 0.000 0.441 181 P HA -0.113 nan 4.420 nan 0.000 0.229 181 P C 0.382 177.629 177.300 -0.089 0.000 1.150 181 P CA 1.313 64.317 63.100 -0.161 0.000 0.765 181 P CB -0.222 31.379 31.700 -0.165 0.000 0.783 182 N N -1.000 117.651 118.700 -0.082 0.000 2.205 182 N HA 0.126 4.894 4.740 0.045 0.000 0.201 182 N C 0.615 176.153 175.510 0.047 0.000 1.128 182 N CA -0.093 52.968 53.050 0.019 0.000 0.867 182 N CB 0.138 38.656 38.487 0.051 0.000 0.996 182 N HN 0.215 nan 8.380 nan 0.000 0.503 183 L N 1.816 123.051 121.223 0.020 0.000 2.540 183 L HA 0.023 4.390 4.340 0.045 0.000 0.276 183 L C 1.347 178.307 176.870 0.149 0.000 1.212 183 L CA 0.236 55.123 54.840 0.078 0.000 0.893 183 L CB 0.223 42.374 42.059 0.154 0.000 1.138 183 L HN 0.135 nan 8.230 nan 0.000 0.491 184 T N -1.207 113.388 114.554 0.068 0.000 2.880 184 T HA 0.145 4.522 4.350 0.045 0.000 0.279 184 T C 1.067 175.891 174.700 0.207 0.000 0.990 184 T CA -0.402 61.739 62.100 0.067 0.000 0.938 184 T CB 0.831 69.636 68.868 -0.105 0.000 1.206 184 T HN 0.656 nan 8.240 nan 0.000 0.573 185 N N 0.435 119.218 118.700 0.138 0.000 2.453 185 N HA -0.107 4.660 4.740 0.045 0.000 0.183 185 N C 1.180 176.776 175.510 0.144 0.000 1.041 185 N CA 0.662 53.821 53.050 0.181 0.000 0.900 185 N CB -0.438 38.103 38.487 0.089 0.000 0.961 185 N HN 0.564 nan 8.380 nan 0.000 0.443 186 K N 0.158 120.593 120.400 0.058 0.000 2.362 186 K HA 0.080 4.427 4.320 0.045 0.000 0.200 186 K C 0.165 176.751 176.600 -0.024 0.000 1.046 186 K CA 0.143 56.435 56.287 0.008 0.000 0.952 186 K CB -0.042 32.440 32.500 -0.030 0.000 0.753 186 K HN 0.145 nan 8.250 nan 0.000 0.466 187 V N 2.531 122.409 119.914 -0.060 0.000 2.546 187 V HA 0.024 4.171 4.120 0.045 0.000 0.284 187 V C 1.514 177.426 176.094 -0.305 0.000 1.050 187 V CA 0.115 62.238 62.300 -0.295 0.000 0.981 187 V CB 1.429 32.864 31.823 -0.647 0.000 0.990 187 V HN 0.377 nan 8.190 nan 0.000 0.474 188 T N 1.615 116.033 114.554 -0.226 0.000 2.969 188 T HA 0.301 4.678 4.350 0.045 0.000 0.250 188 T C 0.566 175.251 174.700 -0.025 0.000 1.021 188 T CA -0.102 61.975 62.100 -0.038 0.000 1.003 188 T CB 0.385 69.256 68.868 0.005 0.000 1.040 188 T HN 0.564 nan 8.240 nan 0.000 0.492 189 R N -0.221 120.188 120.500 -0.152 0.000 2.690 189 R HA 0.566 4.933 4.340 0.045 0.000 0.269 189 R C -2.561 173.705 176.300 -0.057 0.000 1.037 189 R CA -0.608 55.477 56.100 -0.025 0.000 0.877 189 R CB 1.930 32.241 30.300 0.018 0.000 1.255 189 R HN 0.060 nan 8.270 nan 0.000 0.467 190 V N 3.532 123.469 119.914 0.038 0.000 2.380 190 V HA 0.361 4.508 4.120 0.045 0.000 0.286 190 V C -0.675 175.383 176.094 -0.060 0.000 1.015 190 V CA -0.813 61.518 62.300 0.052 0.000 0.834 190 V CB 1.525 33.458 31.823 0.184 0.000 1.009 190 V HN 0.623 nan 8.190 nan 0.000 0.428 191 K N 3.899 124.276 120.400 -0.038 0.000 2.276 191 K HA 0.640 4.987 4.320 0.045 0.000 0.285 191 K C -0.759 175.783 176.600 -0.096 0.000 1.062 191 K CA -0.438 55.786 56.287 -0.104 0.000 0.918 191 K CB 1.936 34.422 32.500 -0.024 0.000 1.055 191 K HN 0.400 nan 8.250 nan 0.000 0.477 192 V N 5.243 125.034 119.914 -0.204 0.000 2.459 192 V HA 0.406 4.553 4.120 0.045 0.000 0.295 192 V C -0.209 175.788 176.094 -0.162 0.000 1.029 192 V CA -0.806 61.409 62.300 -0.142 0.000 0.874 192 V CB 1.398 33.146 31.823 -0.126 0.000 0.985 192 V HN 0.635 nan 8.190 nan 0.000 0.438 193 I N 4.839 125.298 120.570 -0.186 0.000 2.389 193 I HA 0.426 4.624 4.170 0.045 0.000 0.288 193 I C -0.617 175.353 176.117 -0.246 0.000 0.999 193 I CA -0.758 60.417 61.300 -0.210 0.000 1.129 193 I CB 2.029 39.885 38.000 -0.241 0.000 1.288 193 I HN 0.253 nan 8.210 nan 0.000 0.444 194 V N 7.207 126.979 119.914 -0.236 0.000 2.350 194 V HA 0.277 4.424 4.120 0.045 0.000 0.276 194 V C -0.026 175.839 176.094 -0.382 0.000 1.028 194 V CA -0.585 61.531 62.300 -0.308 0.000 0.860 194 V CB 1.526 33.166 31.823 -0.305 0.000 0.990 194 V HN 0.440 nan 8.190 nan 0.000 0.453 195 L N 5.302 126.319 121.223 -0.343 0.000 2.319 195 L HA 0.410 4.777 4.340 0.045 0.000 0.280 195 L C -0.115 176.564 176.870 -0.318 0.000 1.099 195 L CA 0.361 55.039 54.840 -0.270 0.000 0.828 195 L CB 0.388 42.336 42.059 -0.186 0.000 1.150 195 L HN 0.632 nan 8.230 nan 0.000 0.442 196 H N 4.570 123.598 119.070 -0.070 0.000 2.697 196 H HA 0.371 4.955 4.556 0.046 0.000 0.270 196 H C -0.412 174.889 175.328 -0.045 0.000 1.188 196 H CA -0.781 55.237 56.048 -0.050 0.000 1.322 196 H CB 0.451 30.184 29.762 -0.047 0.000 1.405 196 H HN 0.512 nan 8.280 nan 0.000 0.502 197 R N 2.205 122.742 120.500 0.061 0.000 2.619 197 R HA -0.011 4.356 4.340 0.045 0.000 0.268 197 R C -0.187 176.133 176.300 0.033 0.000 0.990 197 R CA 0.062 56.180 56.100 0.030 0.000 1.092 197 R CB 0.487 30.800 30.300 0.021 0.000 0.935 197 R HN 0.424 nan 8.270 nan 0.000 0.415 198 L N 1.068 122.300 121.223 0.016 0.000 2.452 198 L HA 0.159 4.526 4.340 0.045 0.000 0.267 198 L C 1.740 178.615 176.870 0.008 0.000 1.188 198 L CA 0.628 55.473 54.840 0.009 0.000 0.821 198 L CB 0.503 42.564 42.059 0.004 0.000 1.102 198 L HN 0.970 nan 8.230 nan 0.000 0.470 199 G N 0.539 109.341 108.800 0.002 0.000 2.302 199 G HA2 -0.275 3.712 3.960 0.045 0.000 0.263 199 G HA3 -0.275 3.712 3.960 0.045 0.000 0.263 199 G C 0.223 175.124 174.900 0.002 0.000 0.995 199 G CA 0.259 45.360 45.100 0.002 0.000 0.622 199 G HN 0.659 nan 8.290 nan 0.000 0.538 200 E N 0.277 120.481 120.200 0.007 0.000 2.202 200 E HA 0.486 4.863 4.350 0.045 0.000 0.272 200 E C 0.169 176.775 176.600 0.009 0.000 0.951 200 E CA -0.888 55.519 56.400 0.011 0.000 0.813 200 E CB 1.317 31.029 29.700 0.019 0.000 1.151 200 E HN 0.204 nan 8.360 nan 0.000 0.398 201 K N 2.839 123.243 120.400 0.007 0.000 2.511 201 K HA -0.005 4.342 4.320 0.045 0.000 0.280 201 K C -0.200 176.407 176.600 0.013 0.000 1.008 201 K CA 0.099 56.387 56.287 0.001 0.000 1.050 201 K CB 0.334 32.837 32.500 0.005 0.000 0.889 201 K HN 0.478 nan 8.250 nan 0.000 0.484 202 I N 6.668 127.224 120.570 -0.022 0.000 2.533 202 I HA -0.101 4.096 4.170 0.045 0.000 0.284 202 I C 1.133 177.267 176.117 0.028 0.000 1.109 202 I CA -0.154 61.129 61.300 -0.028 0.000 1.412 202 I CB 0.604 38.471 38.000 -0.220 0.000 1.396 202 I HN 0.639 nan 8.210 nan 0.000 0.543 203 I N 3.808 124.439 120.570 0.102 0.000 3.534 203 I HA 0.170 4.367 4.170 0.045 0.000 0.251 203 I C 0.957 177.132 176.117 0.097 0.000 1.136 203 I CA 0.559 61.906 61.300 0.078 0.000 1.475 203 I CB -0.593 37.447 38.000 0.066 0.000 1.526 203 I HN 0.437 nan 8.210 nan 0.000 0.454 204 E N 2.508 122.785 120.200 0.129 0.000 2.283 204 E HA 0.494 4.871 4.350 0.045 0.000 0.267 204 E C -0.622 176.091 176.600 0.189 0.000 1.045 204 E CA -0.238 56.233 56.400 0.119 0.000 0.884 204 E CB 2.051 31.798 29.700 0.079 0.000 1.106 204 E HN 0.241 nan 8.360 nan 0.000 0.408 205 K N -0.088 120.392 120.400 0.134 0.000 2.469 205 K HA 0.433 4.780 4.320 0.045 0.000 0.268 205 K C -0.897 175.765 176.600 0.104 0.000 1.027 205 K CA -0.807 55.564 56.287 0.141 0.000 0.893 205 K CB 1.280 33.845 32.500 0.107 0.000 1.460 205 K HN 0.424 nan 8.250 nan 0.000 0.449 206 c N 1.222 119.882 118.600 0.101 0.000 2.653 206 c HA 0.361 4.958 4.570 0.045 0.000 0.421 206 c C 1.548 175.700 174.090 0.103 0.000 1.334 206 c CA 1.244 57.641 56.329 0.113 0.000 1.885 206 c CB -0.728 41.846 42.510 0.106 0.000 2.645 206 c HN 1.069 nan 8.230 nan 0.000 0.601 207 G N 1.861 110.729 108.800 0.113 0.000 2.153 207 G HA2 0.163 4.150 3.960 0.045 0.000 0.252 207 G HA3 0.163 4.150 3.960 0.045 0.000 0.252 207 G C -0.085 174.844 174.900 0.048 0.000 0.994 207 G CA 0.426 45.568 45.100 0.070 0.000 0.698 207 G HN 1.687 nan 8.290 nan 0.000 0.521 208 A N -1.643 121.211 122.820 0.057 0.000 2.594 208 A HA 1.048 5.395 4.320 0.045 0.000 0.295 208 A C 1.263 178.882 177.584 0.058 0.000 1.071 208 A CA 1.164 53.230 52.037 0.048 0.000 0.685 208 A CB 0.882 19.909 19.000 0.045 0.000 1.285 208 A HN 2.251 nan 8.150 nan 0.000 0.405 209 G N 0.800 109.630 108.800 0.051 0.000 2.578 209 G HA2 -0.120 3.867 3.960 0.045 0.000 0.275 209 G HA3 -0.120 3.867 3.960 0.045 0.000 0.275 209 G C 1.339 176.287 174.900 0.080 0.000 1.271 209 G CA 1.233 46.369 45.100 0.061 0.000 0.941 209 G HN 2.321 nan 8.290 nan 0.000 0.564 210 S N -0.493 115.274 115.700 0.111 0.000 2.440 210 S HA -0.029 4.469 4.470 0.045 0.000 0.238 210 S C 2.414 177.117 174.600 0.171 0.000 1.010 210 S CA 2.001 60.307 58.200 0.176 0.000 0.972 210 S CB -0.213 63.125 63.200 0.230 0.000 0.774 210 S HN 0.761 nan 8.310 nan 0.000 0.501 211 L N -0.007 121.295 121.223 0.131 0.000 2.313 211 L HA 0.140 4.507 4.340 0.045 0.000 0.214 211 L C 2.393 179.293 176.870 0.050 0.000 1.119 211 L CA 0.380 55.293 54.840 0.122 0.000 0.809 211 L CB -0.450 41.693 42.059 0.140 0.000 0.933 211 L HN 0.282 nan 8.230 nan 0.000 0.449 212 L N -0.223 121.018 121.223 0.030 0.000 2.056 212 L HA -0.171 4.196 4.340 0.045 0.000 0.207 212 L C 2.050 178.877 176.870 -0.072 0.000 1.078 212 L CA 1.819 56.643 54.840 -0.026 0.000 0.749 212 L CB -0.509 41.549 42.059 -0.002 0.000 0.901 212 L HN 0.186 nan 8.230 nan 0.000 0.433 213 D N -0.478 119.912 120.400 -0.017 0.000 2.097 213 D HA -0.207 4.460 4.640 0.045 0.000 0.195 213 D C 2.153 178.374 176.300 -0.132 0.000 0.989 213 D CA 1.649 55.637 54.000 -0.021 0.000 0.827 213 D CB -0.256 40.603 40.800 0.099 0.000 0.966 213 D HN 0.328 nan 8.370 nan 0.000 0.456 214 L N 1.244 122.351 121.223 -0.194 0.000 2.027 214 L HA -0.109 4.258 4.340 0.045 0.000 0.206 214 L C 2.173 178.830 176.870 -0.354 0.000 1.074 214 L CA 1.738 56.333 54.840 -0.408 0.000 0.745 214 L CB -0.572 41.264 42.059 -0.372 0.000 0.898 214 L HN -0.044 nan 8.230 nan 0.000 0.433 215 E N -0.201 119.715 120.200 -0.472 0.000 2.035 215 E HA -0.335 4.042 4.350 0.045 0.000 0.204 215 E C 2.234 178.491 176.600 -0.571 0.000 1.025 215 E CA 2.139 57.942 56.400 -0.994 0.000 0.835 215 E CB -0.156 29.023 29.700 -0.869 0.000 0.764 215 E HN 0.476 nan 8.360 nan 0.000 0.457 216 K N 0.156 120.352 120.400 -0.341 0.000 2.063 216 K HA -0.169 4.178 4.320 0.045 0.000 0.208 216 K C 2.363 178.838 176.600 -0.208 0.000 1.048 216 K CA 1.337 57.487 56.287 -0.228 0.000 0.928 216 K CB -0.264 32.145 32.500 -0.152 0.000 0.713 216 K HN 0.241 nan 8.250 nan 0.000 0.442 217 L N 0.678 121.776 121.223 -0.207 0.000 2.012 217 L HA -0.229 4.138 4.340 0.045 0.000 0.210 217 L C 2.170 178.936 176.870 -0.173 0.000 1.073 217 L CA 1.142 55.874 54.840 -0.179 0.000 0.748 217 L CB -0.164 41.781 42.059 -0.191 0.000 0.891 217 L HN 0.034 nan 8.230 nan 0.000 0.431 218 V N -0.335 119.485 119.914 -0.156 0.000 2.427 218 V HA -0.290 3.857 4.120 0.045 0.000 0.248 218 V C 2.393 178.455 176.094 -0.053 0.000 1.051 218 V CA 1.700 63.984 62.300 -0.026 0.000 1.048 218 V CB -0.538 31.354 31.823 0.115 0.000 0.666 218 V HN 0.436 nan 8.190 nan 0.000 0.456 219 K N 0.407 120.730 120.400 -0.128 0.000 2.097 219 K HA -0.067 4.280 4.320 0.045 0.000 0.205 219 K C 2.296 178.777 176.600 -0.198 0.000 1.050 219 K CA 1.360 57.582 56.287 -0.108 0.000 0.938 219 K CB -0.384 32.044 32.500 -0.120 0.000 0.718 219 K HN 0.462 nan 8.250 nan 0.000 0.442 220 A N 1.810 124.486 122.820 -0.241 0.000 2.019 220 A HA -0.151 4.196 4.320 0.045 0.000 0.219 220 A C 1.692 178.994 177.584 -0.469 0.000 1.164 220 A CA 1.295 53.135 52.037 -0.327 0.000 0.644 220 A CB -0.206 18.651 19.000 -0.239 0.000 0.805 220 A HN 0.156 nan 8.150 nan 0.000 0.449 221 K N -1.269 118.871 120.400 -0.434 0.000 2.525 221 K HA -0.039 4.309 4.320 0.045 0.000 0.192 221 K C -0.340 175.812 176.600 -0.747 0.000 1.029 221 K CA 0.367 56.276 56.287 -0.629 0.000 1.029 221 K CB -0.107 31.950 32.500 -0.738 0.000 0.814 221 K HN 0.592 nan 8.250 nan 0.000 0.503 222 H N -1.376 117.469 119.070 -0.375 0.000 2.936 222 H HA -0.163 4.420 4.556 0.045 0.000 0.276 222 H C -0.710 174.583 175.328 -0.058 0.000 1.216 222 H CA 0.744 56.665 56.048 -0.212 0.000 1.132 222 H CB -2.110 27.546 29.762 -0.177 0.000 1.303 222 H HN 0.022 nan 8.280 nan 0.000 0.370 223 F N -0.110 119.902 119.950 0.103 0.000 2.425 223 F HA 0.660 5.215 4.527 0.047 0.000 0.331 223 F C 1.164 177.036 175.800 0.119 0.000 1.085 223 F CA -0.754 57.306 58.000 0.099 0.000 1.028 223 F CB 0.905 39.957 39.000 0.086 0.000 1.177 223 F HN 0.147 nan 8.300 nan 0.000 0.487 224 A N 2.122 125.137 122.820 0.325 0.000 2.310 224 A HA 0.577 4.924 4.320 0.045 0.000 0.260 224 A C -1.405 176.368 177.584 0.316 0.000 1.112 224 A CA -0.034 52.149 52.037 0.244 0.000 0.804 224 A CB 0.174 19.267 19.000 0.156 0.000 1.081 224 A HN 0.668 nan 8.150 nan 0.000 0.499 225 F N 0.195 120.195 119.950 0.083 0.000 2.623 225 F HA 0.491 5.046 4.527 0.047 0.000 0.323 225 F C -1.508 174.324 175.800 0.053 0.000 1.158 225 F CA -0.569 57.473 58.000 0.071 0.000 1.030 225 F CB 1.696 40.734 39.000 0.064 0.000 1.280 225 F HN 0.814 nan 8.300 nan 0.000 0.474 226 D N 3.430 123.457 120.400 -0.621 0.000 2.610 226 D HA 0.634 5.301 4.640 0.045 0.000 0.271 226 D C -1.577 174.291 176.300 -0.719 0.000 1.174 226 D CA -0.679 53.027 54.000 -0.489 0.000 0.949 226 D CB 2.012 42.712 40.800 -0.167 0.000 1.430 226 D HN 0.672 nan 8.370 nan 0.000 0.467 227 c N 1.354 119.745 118.600 -0.348 0.000 2.931 227 c HA 0.763 5.360 4.570 0.045 0.000 0.370 227 c C -1.419 172.609 174.090 -0.103 0.000 1.071 227 c CA -0.157 56.026 56.329 -0.244 0.000 1.266 227 c CB 0.344 42.777 42.510 -0.129 0.000 1.691 227 c HN 0.926 nan 8.230 nan 0.000 0.511 228 V N 3.371 123.226 119.914 -0.098 0.000 3.102 228 V HA 0.811 4.958 4.120 0.045 0.000 0.312 228 V C -0.989 175.064 176.094 -0.068 0.000 1.135 228 V CA -0.427 61.837 62.300 -0.061 0.000 1.022 228 V CB 2.161 33.951 31.823 -0.055 0.000 1.056 228 V HN 0.891 nan 8.190 nan 0.000 0.436 229 E N 2.241 122.424 120.200 -0.029 0.000 2.129 229 E HA 0.456 4.833 4.350 0.045 0.000 0.268 229 E C -0.979 175.614 176.600 -0.012 0.000 0.900 229 E CA -0.843 55.552 56.400 -0.009 0.000 0.755 229 E CB 0.937 30.723 29.700 0.142 0.000 1.117 229 E HN 0.745 nan 8.360 nan 0.000 0.410 230 N N 2.402 121.057 118.700 -0.076 0.000 2.667 230 N HA -0.109 4.658 4.740 0.045 0.000 0.263 230 N C -2.487 172.952 175.510 -0.118 0.000 1.038 230 N CA 0.399 53.391 53.050 -0.097 0.000 0.749 230 N CB -1.145 37.321 38.487 -0.035 0.000 0.892 230 N HN 0.478 nan 8.380 nan 0.000 0.546 231 P HA 0.029 nan 4.420 nan 0.000 0.269 231 P C 0.890 178.104 177.300 -0.143 0.000 1.215 231 P CA -0.083 62.954 63.100 -0.105 0.000 0.780 231 P CB 0.794 32.447 31.700 -0.079 0.000 0.898 232 R N 1.883 122.306 120.500 -0.129 0.000 2.113 232 R HA -0.224 4.143 4.340 0.045 0.000 0.244 232 R C 2.358 178.549 176.300 -0.181 0.000 1.142 232 R CA 2.466 58.410 56.100 -0.260 0.000 0.953 232 R CB -1.400 28.849 30.300 -0.086 0.000 0.860 232 R HN 0.587 nan 8.270 nan 0.000 0.438 233 A N 0.565 123.439 122.820 0.090 0.000 1.873 233 A HA -0.198 4.149 4.320 0.045 0.000 0.218 233 A C 2.415 180.115 177.584 0.193 0.000 1.193 233 A CA 2.094 54.299 52.037 0.280 0.000 0.629 233 A CB -0.886 18.356 19.000 0.403 0.000 0.826 233 A HN 0.155 nan 8.150 nan 0.000 0.447 234 V N -0.444 119.423 119.914 -0.078 0.000 2.295 234 V HA -0.247 3.900 4.120 0.045 0.000 0.246 234 V C 2.494 178.513 176.094 -0.125 0.000 1.049 234 V CA 1.958 64.123 62.300 -0.224 0.000 1.024 234 V CB -0.898 30.660 31.823 -0.441 0.000 0.648 234 V HN 0.572 nan 8.190 nan 0.000 0.447 235 L N -0.514 120.585 121.223 -0.207 0.000 2.043 235 L HA -0.197 4.170 4.340 0.045 0.000 0.212 235 L C 2.157 178.908 176.870 -0.198 0.000 1.075 235 L CA 2.185 56.868 54.840 -0.262 0.000 0.752 235 L CB -0.605 41.194 42.059 -0.433 0.000 0.891 235 L HN 0.258 nan 8.230 nan 0.000 0.432 236 F N -1.772 118.189 119.950 0.018 0.000 2.259 236 F HA -0.131 4.418 4.527 0.035 0.000 0.298 236 F C 2.116 177.935 175.800 0.031 0.000 1.088 236 F CA 0.624 58.641 58.000 0.027 0.000 1.358 236 F CB -0.871 38.151 39.000 0.037 0.000 1.040 236 F HN 0.043 nan 8.300 nan 0.000 0.505 237 L N 0.041 121.388 121.223 0.207 0.000 1.970 237 L HA -0.234 4.133 4.340 0.045 0.000 0.212 237 L C 2.358 179.280 176.870 0.086 0.000 1.071 237 L CA 1.761 56.685 54.840 0.140 0.000 0.751 237 L CB -1.090 41.044 42.059 0.126 0.000 0.889 237 L HN 0.066 nan 8.230 nan 0.000 0.432 238 L N -1.810 119.438 121.223 0.042 0.000 1.971 238 L HA -0.364 4.003 4.340 0.045 0.000 0.215 238 L C 2.655 179.551 176.870 0.043 0.000 1.072 238 L CA 1.824 56.678 54.840 0.023 0.000 0.758 238 L CB -1.365 40.690 42.059 -0.008 0.000 0.889 238 L HN 0.364 nan 8.230 nan 0.000 0.433 239 c N -0.506 118.129 118.600 0.058 0.000 2.398 239 c HA -0.225 4.372 4.570 0.045 0.000 0.279 239 c C 3.413 177.554 174.090 0.084 0.000 1.250 239 c CA 1.509 57.886 56.329 0.080 0.000 1.786 239 c CB -0.944 41.650 42.510 0.140 0.000 2.018 239 c HN 0.615 nan 8.230 nan 0.000 0.494 240 S N -0.024 115.731 115.700 0.093 0.000 2.382 240 S HA -0.143 4.355 4.470 0.045 0.000 0.228 240 S C 1.332 175.961 174.600 0.049 0.000 1.027 240 S CA 1.547 59.791 58.200 0.073 0.000 0.991 240 S CB -0.319 62.927 63.200 0.077 0.000 0.823 240 S HN 0.601 nan 8.310 nan 0.000 0.469 241 D N 0.905 121.331 120.400 0.044 0.000 2.340 241 D HA 0.133 4.800 4.640 0.045 0.000 0.220 241 D C 0.363 176.679 176.300 0.027 0.000 1.039 241 D CA 0.260 54.279 54.000 0.031 0.000 0.866 241 D CB -0.182 40.635 40.800 0.028 0.000 0.913 241 D HN 0.555 nan 8.370 nan 0.000 0.523 242 N N 0.184 118.903 118.700 0.031 0.000 2.861 242 N HA 0.015 4.782 4.740 0.045 0.000 0.203 242 N C -2.484 173.044 175.510 0.030 0.000 1.339 242 N CA -0.580 52.485 53.050 0.025 0.000 1.208 242 N CB 0.968 39.467 38.487 0.020 0.000 1.579 242 N HN -0.224 nan 8.380 nan 0.000 0.583 243 P HA 0.096 nan 4.420 nan 0.000 0.247 243 P C -0.045 177.274 177.300 0.032 0.000 1.225 243 P CA 0.726 63.849 63.100 0.039 0.000 0.768 243 P CB 0.185 31.907 31.700 0.036 0.000 1.020 244 N N -0.404 118.311 118.700 0.024 0.000 2.332 244 N HA 0.150 4.917 4.740 0.045 0.000 0.190 244 N C 0.506 176.025 175.510 0.016 0.000 1.117 244 N CA -0.058 53.003 53.050 0.019 0.000 0.883 244 N CB -0.238 38.258 38.487 0.015 0.000 1.089 244 N HN -0.023 nan 8.380 nan 0.000 0.480 245 A N 1.150 123.980 122.820 0.016 0.000 2.584 245 A HA -0.054 4.293 4.320 0.045 0.000 0.239 245 A C 1.533 179.122 177.584 0.009 0.000 1.043 245 A CA 0.005 52.049 52.037 0.010 0.000 0.756 245 A CB 0.022 19.027 19.000 0.009 0.000 0.963 245 A HN 0.332 nan 8.150 nan 0.000 0.511 246 R N 1.243 121.746 120.500 0.004 0.000 2.208 246 R HA -0.273 4.094 4.340 0.045 0.000 0.262 246 R C 1.339 177.639 176.300 -0.001 0.000 1.166 246 R CA 2.564 58.664 56.100 0.002 0.000 0.987 246 R CB -0.167 30.131 30.300 -0.003 0.000 0.887 246 R HN 0.921 nan 8.270 nan 0.000 0.459 247 E N -1.085 119.112 120.200 -0.006 0.000 2.265 247 E HA -0.146 4.232 4.350 0.045 0.000 0.196 247 E C 1.424 178.020 176.600 -0.007 0.000 0.996 247 E CA 1.147 57.538 56.400 -0.015 0.000 0.832 247 E CB 0.061 29.746 29.700 -0.025 0.000 0.756 247 E HN 0.377 nan 8.360 nan 0.000 0.491 248 c N 0.664 119.272 118.600 0.013 0.000 2.754 248 c HA 0.248 4.845 4.570 0.045 0.000 0.276 248 c C 0.921 175.044 174.090 0.055 0.000 1.264 248 c CA -0.766 55.587 56.329 0.039 0.000 1.700 248 c CB -1.211 41.331 42.510 0.054 0.000 1.885 248 c HN 0.225 nan 8.230 nan 0.000 0.607 249 R N 1.144 121.666 120.500 0.037 0.000 2.623 249 R HA 0.304 4.671 4.340 0.045 0.000 0.271 249 R C -0.482 175.849 176.300 0.051 0.000 1.043 249 R CA 0.378 56.501 56.100 0.037 0.000 1.083 249 R CB 0.332 30.646 30.300 0.024 0.000 0.974 249 R HN 0.427 nan 8.270 nan 0.000 0.436 250 L N 2.898 124.149 121.223 0.048 0.000 2.343 250 L HA 0.383 4.750 4.340 0.045 0.000 0.275 250 L C 0.862 177.754 176.870 0.037 0.000 1.056 250 L CA -0.682 54.189 54.840 0.051 0.000 0.804 250 L CB 1.474 43.559 42.059 0.042 0.000 1.203 250 L HN 0.754 nan 8.230 nan 0.000 0.440 251 A N 0.000 122.844 122.820 0.039 0.000 2.254 251 A HA 0.000 4.347 4.320 0.045 0.000 0.244 251 A CA 0.000 52.054 52.037 0.029 0.000 0.836 251 A CB 0.000 19.018 19.000 0.030 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486