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 1ma7_1_B DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TKTLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRNXX XXXGAMVRLL ED 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.620 174.600 0.033 0.000 1.055 20 S CA 0.000 58.212 58.200 0.019 0.000 1.107 20 S CB 0.000 63.205 63.200 0.009 0.000 0.593 21 D N 1.810 122.226 120.400 0.026 0.000 2.144 21 D HA 0.032 4.672 4.640 0.000 0.000 0.200 21 D C 1.729 178.050 176.300 0.035 0.000 0.978 21 D CA 1.480 55.497 54.000 0.029 0.000 0.833 21 D CB -0.046 40.768 40.800 0.023 0.000 0.961 21 D HN 0.677 nan 8.370 nan 0.000 0.470 22 E N -0.393 119.827 120.200 0.034 0.000 2.347 22 E HA -0.087 4.263 4.350 0.000 0.000 0.196 22 E C 1.592 178.223 176.600 0.051 0.000 1.008 22 E CA 0.396 56.819 56.400 0.038 0.000 0.852 22 E CB 0.283 30.002 29.700 0.032 0.000 0.783 22 E HN 0.073 nan 8.360 nan 0.000 0.505 23 V N 0.501 120.449 119.914 0.056 0.000 2.725 23 V HA -0.045 4.075 4.120 0.000 0.000 0.247 23 V C 2.383 178.527 176.094 0.083 0.000 1.058 23 V CA 1.129 63.478 62.300 0.081 0.000 1.080 23 V CB -0.268 31.615 31.823 0.100 0.000 0.713 23 V HN 0.207 nan 8.190 nan 0.000 0.465 24 R N 0.442 120.982 120.500 0.067 0.000 2.189 24 R HA -0.163 4.177 4.340 0.000 0.000 0.218 24 R C 2.218 178.551 176.300 0.055 0.000 1.074 24 R CA 1.558 57.691 56.100 0.055 0.000 0.991 24 R CB 0.034 30.360 30.300 0.044 0.000 0.883 24 R HN 0.531 nan 8.270 nan 0.000 0.457 25 K N 0.026 120.461 120.400 0.058 0.000 2.098 25 K HA -0.008 4.312 4.320 0.000 0.000 0.203 25 K C 1.339 177.986 176.600 0.078 0.000 1.051 25 K CA 1.602 57.927 56.287 0.063 0.000 0.957 25 K CB -0.052 32.480 32.500 0.054 0.000 0.738 25 K HN 0.165 nan 8.250 nan 0.000 0.447 26 N N 0.000 118.747 118.700 0.078 0.000 2.166 26 N HA -0.124 4.616 4.740 0.000 0.000 0.186 26 N C 1.271 176.846 175.510 0.107 0.000 1.019 26 N CA 0.944 54.047 53.050 0.089 0.000 0.856 26 N CB -0.030 38.506 38.487 0.083 0.000 0.993 26 N HN 0.045 nan 8.380 nan 0.000 0.426 27 L N 0.348 121.626 121.223 0.091 0.000 2.217 27 L HA 0.046 4.386 4.340 0.000 0.000 0.211 27 L C 2.038 179.004 176.870 0.160 0.000 1.107 27 L CA 1.248 56.146 54.840 0.097 0.000 0.783 27 L CB -0.348 41.722 42.059 0.018 0.000 0.919 27 L HN 0.240 nan 8.230 nan 0.000 0.442 28 M N -1.245 118.438 119.600 0.138 0.000 2.288 28 M HA -0.130 4.350 4.480 0.000 0.000 0.266 28 M C 1.459 177.883 176.300 0.207 0.000 1.072 28 M CA 1.123 56.528 55.300 0.175 0.000 1.132 28 M CB -0.017 32.653 32.600 0.117 0.000 1.386 28 M HN 0.093 nan 8.290 nan 0.000 0.432 29 D N -0.305 120.193 120.400 0.163 0.000 2.224 29 D HA -0.133 4.507 4.640 0.000 0.000 0.205 29 D C 1.802 178.221 176.300 0.198 0.000 0.965 29 D CA 0.993 55.081 54.000 0.147 0.000 0.852 29 D CB -0.092 40.776 40.800 0.114 0.000 0.947 29 D HN 0.385 nan 8.370 nan 0.000 0.494 30 M N -0.736 119.024 119.600 0.267 0.000 2.160 30 M HA -0.090 4.390 4.480 0.000 0.000 0.264 30 M C 1.890 178.494 176.300 0.506 0.000 1.073 30 M CA 1.052 56.590 55.300 0.397 0.000 1.142 30 M CB -0.015 32.800 32.600 0.359 0.000 1.358 30 M HN -0.020 nan 8.290 nan 0.000 0.422 31 F N 0.476 120.593 119.950 0.278 0.000 2.407 31 F HA -0.081 4.446 4.527 0.000 0.000 0.299 31 F C 2.317 178.124 175.800 0.012 0.000 1.097 31 F CA 1.217 59.284 58.000 0.111 0.000 1.422 31 F CB -0.275 38.743 39.000 0.030 0.000 1.067 31 F HN 0.054 nan 8.300 nan 0.000 0.539 32 R N 0.119 120.612 120.500 -0.011 0.000 2.090 32 R HA -0.090 4.250 4.340 0.000 0.000 0.228 32 R C 0.275 176.494 176.300 -0.136 0.000 1.110 32 R CA 1.522 57.543 56.100 -0.131 0.000 0.973 32 R CB -0.225 30.087 30.300 0.020 0.000 0.869 32 R HN 0.171 nan 8.270 nan 0.000 0.440 33 D N 0.119 120.513 120.400 -0.009 0.000 2.894 33 D HA 0.111 4.751 4.640 0.000 0.000 0.273 33 D C 0.711 177.068 176.300 0.095 0.000 1.328 33 D CA -0.122 53.879 54.000 0.002 0.000 0.845 33 D CB 0.429 41.234 40.800 0.009 0.000 1.072 33 D HN 0.126 nan 8.370 nan 0.000 0.484 34 R N 0.117 120.657 120.500 0.067 0.000 2.113 34 R HA -0.160 4.180 4.340 0.000 0.000 0.244 34 R C 1.541 178.078 176.300 0.396 0.000 1.142 34 R CA 1.178 57.453 56.100 0.291 0.000 0.953 34 R CB 0.078 30.110 30.300 -0.447 0.000 0.860 34 R HN 0.126 nan 8.270 nan 0.000 0.438 35 Q N -0.399 119.445 119.800 0.073 0.000 2.576 35 Q HA -0.076 4.264 4.340 0.000 0.000 0.218 35 Q C 1.483 177.485 176.000 0.003 0.000 0.983 35 Q CA 1.000 56.833 55.803 0.049 0.000 0.920 35 Q CB 0.037 28.759 28.738 -0.027 0.000 0.973 35 Q HN 0.370 nan 8.270 nan 0.000 0.528 36 A N -0.736 122.019 122.820 -0.108 0.000 2.167 36 A HA 0.078 4.398 4.320 0.000 0.000 0.214 36 A C 0.289 177.598 177.584 -0.458 0.000 1.151 36 A CA 0.349 52.170 52.037 -0.360 0.000 0.735 36 A CB 0.129 18.768 19.000 -0.602 0.000 0.802 36 A HN 0.147 nan 8.150 nan 0.000 0.467 37 F N -1.124 118.920 119.950 0.156 0.000 2.556 37 F HA 0.525 5.052 4.527 -0.000 0.000 0.327 37 F C 0.883 176.769 175.800 0.142 0.000 1.059 37 F CA -0.957 57.111 58.000 0.113 0.000 0.953 37 F CB 1.288 40.305 39.000 0.029 0.000 1.227 37 F HN -0.076 nan 8.300 nan 0.000 0.478 38 S N 0.849 116.716 115.700 0.279 0.000 2.573 38 S HA 0.017 4.487 4.470 0.000 0.000 0.277 38 S C 1.292 176.002 174.600 0.183 0.000 1.346 38 S CA -0.082 58.221 58.200 0.171 0.000 1.034 38 S CB 0.492 63.788 63.200 0.160 0.000 0.879 38 S HN 0.828 nan 8.310 nan 0.000 0.528 39 E N 2.516 122.724 120.200 0.013 0.000 2.204 39 E HA -0.251 4.099 4.350 0.000 0.000 0.195 39 E C 1.133 177.730 176.600 -0.006 0.000 0.990 39 E CA 1.766 58.169 56.400 0.005 0.000 0.821 39 E CB -0.628 28.970 29.700 -0.171 0.000 0.750 39 E HN 0.960 nan 8.360 nan 0.000 0.477 40 H N 0.360 119.510 119.070 0.133 0.000 2.470 40 H HA 0.049 4.605 4.556 0.000 0.000 0.289 40 H C 1.901 177.258 175.328 0.047 0.000 1.033 40 H CA 1.502 57.599 56.048 0.082 0.000 1.331 40 H CB 0.222 30.016 29.762 0.054 0.000 1.414 40 H HN 0.118 nan 8.280 nan 0.000 0.545 41 T N -0.281 114.341 114.554 0.113 0.000 2.777 41 T HA -0.164 4.186 4.350 0.000 0.000 0.266 41 T C 1.384 175.960 174.700 -0.207 0.000 1.040 41 T CA 1.163 63.218 62.100 -0.075 0.000 1.141 41 T CB -0.283 68.501 68.868 -0.140 0.000 0.868 41 T HN 0.448 nan 8.240 nan 0.000 0.444 42 W N 1.877 123.177 121.300 0.001 0.000 2.381 42 W HA 0.047 4.707 4.660 0.000 0.000 0.301 42 W C 2.583 179.103 176.519 0.001 0.000 1.205 42 W CA 0.637 57.978 57.345 -0.007 0.000 1.285 42 W CB -0.083 29.392 29.460 0.024 0.000 1.133 42 W HN 0.080 nan 8.180 nan 0.000 0.521 43 K N -0.127 120.418 120.400 0.241 0.000 2.032 43 K HA -0.215 4.105 4.320 0.000 0.000 0.209 43 K C 1.763 178.415 176.600 0.086 0.000 1.048 43 K CA 1.445 57.827 56.287 0.159 0.000 0.927 43 K CB -0.341 32.252 32.500 0.154 0.000 0.712 43 K HN 0.084 nan 8.250 nan 0.000 0.441 44 M N 0.768 120.394 119.600 0.044 0.000 2.288 44 M HA -0.077 4.403 4.480 0.000 0.000 0.266 44 M C 2.138 178.395 176.300 -0.072 0.000 1.072 44 M CA 0.618 55.905 55.300 -0.021 0.000 1.132 44 M CB -0.927 31.654 32.600 -0.032 0.000 1.386 44 M HN 0.163 nan 8.290 nan 0.000 0.432 45 L N 0.550 121.717 121.223 -0.093 0.000 2.046 45 L HA -0.128 4.212 4.340 0.000 0.000 0.208 45 L C 1.923 178.769 176.870 -0.040 0.000 1.077 45 L CA 1.757 56.519 54.840 -0.131 0.000 0.747 45 L CB -0.928 40.958 42.059 -0.287 0.000 0.896 45 L HN 0.123 nan 8.230 nan 0.000 0.432 46 L N -0.640 120.604 121.223 0.035 0.000 2.093 46 L HA -0.089 4.251 4.340 0.000 0.000 0.208 46 L C 2.804 179.680 176.870 0.009 0.000 1.085 46 L CA 1.872 56.742 54.840 0.050 0.000 0.755 46 L CB -1.387 40.736 42.059 0.107 0.000 0.904 46 L HN 0.452 nan 8.230 nan 0.000 0.435 47 S N -1.145 114.557 115.700 0.004 0.000 2.355 47 S HA -0.123 4.347 4.470 0.000 0.000 0.222 47 S C 2.061 176.654 174.600 -0.012 0.000 1.031 47 S CA 1.328 59.529 58.200 0.001 0.000 0.993 47 S CB -0.099 63.100 63.200 -0.002 0.000 0.859 47 S HN 0.179 nan 8.310 nan 0.000 0.453 48 V N 1.134 120.995 119.914 -0.088 0.000 2.261 48 V HA -0.207 3.913 4.120 0.000 0.000 0.246 48 V C 2.649 178.792 176.094 0.081 0.000 1.047 48 V CA 1.877 64.115 62.300 -0.103 0.000 1.015 48 V CB -1.068 30.623 31.823 -0.219 0.000 0.642 48 V HN 0.650 nan 8.190 nan 0.000 0.446 49 C N -0.542 118.780 119.300 0.037 0.000 2.401 49 C HA -0.193 4.267 4.460 0.000 0.000 0.276 49 C C 2.902 177.856 174.990 -0.061 0.000 1.233 49 C CA 1.300 60.333 59.018 0.025 0.000 1.753 49 C CB -1.217 26.468 27.740 -0.092 0.000 2.029 49 C HN 0.497 nan 8.230 nan 0.000 0.478 50 R N 0.532 121.004 120.500 -0.046 0.000 2.082 50 R HA -0.167 4.173 4.340 0.000 0.000 0.234 50 R C 2.605 178.930 176.300 0.041 0.000 1.136 50 R CA 1.970 58.042 56.100 -0.047 0.000 0.935 50 R CB -0.640 29.659 30.300 -0.002 0.000 0.842 50 R HN 0.515 nan 8.270 nan 0.000 0.430 51 S N 0.155 115.955 115.700 0.167 0.000 2.365 51 S HA -0.223 4.247 4.470 0.000 0.000 0.225 51 S C 1.650 176.452 174.600 0.336 0.000 1.039 51 S CA 1.536 59.934 58.200 0.330 0.000 1.033 51 S CB -0.493 63.032 63.200 0.541 0.000 0.887 51 S HN 0.617 nan 8.310 nan 0.000 0.447 52 W N 1.855 123.141 121.300 -0.023 0.000 2.354 52 W HA -0.176 4.484 4.660 0.000 0.000 0.315 52 W C 2.305 178.779 176.519 -0.074 0.000 1.206 52 W CA 1.292 58.422 57.345 -0.359 0.000 1.290 52 W CB -0.818 28.463 29.460 -0.299 0.000 1.152 52 W HN 0.450 nan 8.180 nan 0.000 0.489 53 A N 1.269 123.949 122.820 -0.233 0.000 1.940 53 A HA -0.124 4.196 4.320 0.000 0.000 0.219 53 A C 2.147 179.576 177.584 -0.258 0.000 1.176 53 A CA 2.717 54.499 52.037 -0.425 0.000 0.631 53 A CB -1.340 17.289 19.000 -0.618 0.000 0.814 53 A HN 0.421 nan 8.150 nan 0.000 0.446 54 A N -1.652 121.098 122.820 -0.117 0.000 1.902 54 A HA -0.154 4.166 4.320 0.000 0.000 0.217 54 A C 2.002 179.557 177.584 -0.048 0.000 1.181 54 A CA 1.510 53.515 52.037 -0.052 0.000 0.623 54 A CB -0.886 18.137 19.000 0.038 0.000 0.818 54 A HN 0.860 nan 8.150 nan 0.000 0.443 55 W N 0.031 121.219 121.300 -0.187 0.000 2.358 55 W HA -0.207 4.453 4.660 0.000 0.000 0.303 55 W C 2.284 178.612 176.519 -0.319 0.000 1.208 55 W CA 1.719 58.923 57.345 -0.236 0.000 1.274 55 W CB -0.512 28.865 29.460 -0.139 0.000 1.138 55 W HN 0.357 nan 8.180 nan 0.000 0.515 56 C N 0.599 119.709 119.300 -0.317 0.000 2.436 56 C HA -0.171 4.289 4.460 0.000 0.000 0.277 56 C C 2.774 177.532 174.990 -0.386 0.000 1.241 56 C CA 1.463 60.201 59.018 -0.467 0.000 1.721 56 C CB -1.260 26.184 27.740 -0.494 0.000 2.043 56 C HN 0.311 nan 8.230 nan 0.000 0.472 57 K N 0.249 120.485 120.400 -0.273 0.000 2.001 57 K HA -0.226 4.094 4.320 0.000 0.000 0.214 57 K C 1.838 178.295 176.600 -0.239 0.000 1.050 57 K CA 1.596 57.762 56.287 -0.201 0.000 0.934 57 K CB -0.643 31.768 32.500 -0.147 0.000 0.718 57 K HN 0.357 nan 8.250 nan 0.000 0.443 58 L N 1.577 122.633 121.223 -0.278 0.000 2.349 58 L HA -0.153 4.187 4.340 0.000 0.000 0.220 58 L C 1.059 177.710 176.870 -0.366 0.000 1.130 58 L CA 1.646 56.315 54.840 -0.285 0.000 0.791 58 L CB -0.185 41.705 42.059 -0.282 0.000 0.918 58 L HN 0.220 nan 8.230 nan 0.000 0.444 59 N N -0.525 117.877 118.700 -0.496 0.000 2.171 59 N HA 0.005 4.745 4.740 0.000 0.000 0.212 59 N C -0.007 175.305 175.510 -0.331 0.000 1.184 59 N CA 0.285 53.033 53.050 -0.504 0.000 0.888 59 N CB 0.321 38.274 38.487 -0.890 0.000 1.038 59 N HN 0.262 nan 8.380 nan 0.000 0.517 60 N N 1.409 119.953 118.700 -0.260 0.000 2.780 60 N HA -0.144 4.596 4.740 0.000 0.000 0.247 60 N C -1.294 174.127 175.510 -0.148 0.000 1.076 60 N CA 0.627 53.577 53.050 -0.167 0.000 0.688 60 N CB -0.488 37.923 38.487 -0.127 0.000 0.957 60 N HN 0.173 nan 8.380 nan 0.000 0.551 61 R N 0.390 120.781 120.500 -0.181 0.000 2.803 61 R HA 0.393 4.733 4.340 0.000 0.000 0.276 61 R C 0.056 176.314 176.300 -0.070 0.000 0.978 61 R CA -0.870 55.160 56.100 -0.118 0.000 0.939 61 R CB 0.804 31.024 30.300 -0.133 0.000 1.179 61 R HN 0.235 nan 8.270 nan 0.000 0.472 62 K N 2.811 123.206 120.400 -0.009 0.000 2.316 62 K HA 0.076 4.396 4.320 0.000 0.000 0.289 62 K C 1.092 177.738 176.600 0.076 0.000 1.070 62 K CA -0.359 55.940 56.287 0.020 0.000 0.928 62 K CB 0.434 32.931 32.500 -0.006 0.000 1.039 62 K HN 0.678 nan 8.250 nan 0.000 0.480 63 W N 5.854 127.142 121.300 -0.021 0.000 2.595 63 W HA -0.002 4.658 4.660 -0.000 0.000 0.257 63 W C -0.873 176.006 176.519 0.600 0.000 1.267 63 W CA -0.081 57.291 57.345 0.045 0.000 1.300 63 W CB -0.088 29.242 29.460 -0.216 0.000 1.120 63 W HN 0.421 nan 8.180 nan 0.000 0.618 64 F N 2.025 121.593 119.950 -0.636 0.000 2.639 64 F HA 0.452 4.979 4.527 0.000 0.000 0.326 64 F C -2.652 172.907 175.800 -0.402 0.000 1.150 64 F CA -2.178 55.428 58.000 -0.655 0.000 1.057 64 F CB 0.741 38.814 39.000 -1.544 0.000 1.300 64 F HN -0.390 nan 8.300 nan 0.000 0.486 65 P HA 0.392 nan 4.420 nan 0.000 0.271 65 P C -1.109 176.109 177.300 -0.137 0.000 1.218 65 P CA -0.252 62.288 63.100 -0.933 0.000 0.780 65 P CB 0.896 32.178 31.700 -0.696 0.000 0.901 66 A N 2.358 125.322 122.820 0.240 0.000 2.440 66 A HA 0.179 4.499 4.320 0.000 0.000 0.251 66 A C 0.272 177.901 177.584 0.076 0.000 1.089 66 A CA -0.156 52.052 52.037 0.285 0.000 0.779 66 A CB -0.094 18.977 19.000 0.119 0.000 1.022 66 A HN 0.418 nan 8.150 nan 0.000 0.492 67 E N 2.876 123.183 120.200 0.179 0.000 2.200 67 E HA 0.206 4.556 4.350 0.000 0.000 0.283 67 E C -1.738 174.912 176.600 0.083 0.000 1.015 67 E CA -1.949 54.508 56.400 0.095 0.000 0.819 67 E CB 1.128 30.902 29.700 0.122 0.000 1.081 67 E HN 0.333 nan 8.360 nan 0.000 0.397 68 P HA -0.189 nan 4.420 nan 0.000 0.216 68 P C 0.957 178.281 177.300 0.040 0.000 1.154 68 P CA 1.271 64.363 63.100 -0.012 0.000 0.865 68 P CB 0.478 32.161 31.700 -0.028 0.000 0.789 69 E N -0.717 119.528 120.200 0.075 0.000 2.150 69 E HA -0.149 4.201 4.350 0.000 0.000 0.193 69 E C 1.514 178.225 176.600 0.185 0.000 0.985 69 E CA 1.036 57.499 56.400 0.105 0.000 0.814 69 E CB -0.668 29.089 29.700 0.095 0.000 0.752 69 E HN 0.330 nan 8.360 nan 0.000 0.466 70 D N 0.117 120.675 120.400 0.263 0.000 2.149 70 D HA -0.076 4.564 4.640 0.000 0.000 0.201 70 D C 2.121 178.680 176.300 0.432 0.000 0.972 70 D CA 0.456 54.742 54.000 0.475 0.000 0.835 70 D CB -0.078 41.080 40.800 0.596 0.000 0.966 70 D HN -0.020 nan 8.370 nan 0.000 0.476 71 V N 1.084 121.140 119.914 0.236 0.000 2.343 71 V HA -0.229 3.891 4.120 0.000 0.000 0.247 71 V C 2.562 178.666 176.094 0.017 0.000 1.051 71 V CA 1.690 63.978 62.300 -0.021 0.000 1.036 71 V CB -0.435 31.264 31.823 -0.205 0.000 0.654 71 V HN 0.139 nan 8.190 nan 0.000 0.451 72 R N 0.236 120.756 120.500 0.034 0.000 2.091 72 R HA -0.215 4.125 4.340 0.000 0.000 0.238 72 R C 1.948 178.266 176.300 0.030 0.000 1.136 72 R CA 2.261 58.373 56.100 0.021 0.000 0.959 72 R CB -0.409 29.911 30.300 0.034 0.000 0.856 72 R HN 0.485 nan 8.270 nan 0.000 0.437 73 D N -0.585 119.868 120.400 0.088 0.000 2.178 73 D HA -0.175 4.465 4.640 0.000 0.000 0.202 73 D C 1.519 177.764 176.300 -0.091 0.000 0.974 73 D CA 0.990 55.067 54.000 0.128 0.000 0.841 73 D CB -0.318 40.724 40.800 0.404 0.000 0.953 73 D HN 0.321 nan 8.370 nan 0.000 0.478 74 Y N 1.456 121.409 120.300 -0.578 0.000 2.200 74 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 74 Y C 2.092 177.828 175.900 -0.272 0.000 1.137 74 Y CA 1.102 58.696 58.100 -0.843 0.000 1.163 74 Y CB -0.415 37.677 38.460 -0.614 0.000 0.988 74 Y HN -0.109 nan 8.280 nan 0.000 0.518 75 L N -0.523 120.554 121.223 -0.242 0.000 2.017 75 L HA -0.255 4.085 4.340 0.000 0.000 0.208 75 L C 2.460 179.199 176.870 -0.218 0.000 1.073 75 L CA 1.470 56.147 54.840 -0.273 0.000 0.745 75 L CB -0.829 41.145 42.059 -0.141 0.000 0.894 75 L HN 0.258 nan 8.230 nan 0.000 0.432 76 L N -1.331 119.828 121.223 -0.108 0.000 2.131 76 L HA -0.259 4.081 4.340 0.000 0.000 0.210 76 L C 2.627 179.468 176.870 -0.048 0.000 1.092 76 L CA 1.151 55.958 54.840 -0.055 0.000 0.759 76 L CB -0.606 41.462 42.059 0.015 0.000 0.903 76 L HN 0.259 nan 8.230 nan 0.000 0.435 77 Y N 0.481 120.681 120.300 -0.167 0.000 2.220 77 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 77 Y C 2.191 177.968 175.900 -0.205 0.000 1.129 77 Y CA 1.317 59.346 58.100 -0.118 0.000 1.161 77 Y CB -0.166 38.231 38.460 -0.105 0.000 0.997 77 Y HN -0.011 nan 8.280 nan 0.000 0.522 78 L N 0.316 121.190 121.223 -0.582 0.000 2.056 78 L HA -0.220 4.120 4.340 0.000 0.000 0.207 78 L C 2.743 179.352 176.870 -0.435 0.000 1.078 78 L CA 1.826 56.275 54.840 -0.653 0.000 0.749 78 L CB -0.745 40.906 42.059 -0.680 0.000 0.901 78 L HN 0.306 nan 8.230 nan 0.000 0.433 79 Q N 0.394 120.008 119.800 -0.310 0.000 2.061 79 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 79 Q C 2.248 178.138 176.000 -0.182 0.000 0.984 79 Q CA 1.996 57.676 55.803 -0.205 0.000 0.846 79 Q CB -0.105 28.547 28.738 -0.143 0.000 0.902 79 Q HN 0.516 nan 8.270 nan 0.000 0.421 80 A N 0.716 123.426 122.820 -0.182 0.000 2.070 80 A HA -0.124 4.196 4.320 0.000 0.000 0.220 80 A C 1.954 179.432 177.584 -0.177 0.000 1.159 80 A CA 1.025 52.981 52.037 -0.135 0.000 0.656 80 A CB -0.372 18.584 19.000 -0.074 0.000 0.800 80 A HN 0.324 nan 8.150 nan 0.000 0.453 81 R N -1.407 118.913 120.500 -0.300 0.000 2.280 81 R HA 0.064 4.404 4.340 0.000 0.000 0.207 81 R C 1.217 177.405 176.300 -0.187 0.000 1.043 81 R CA 0.615 56.542 56.100 -0.290 0.000 1.006 81 R CB -0.204 29.828 30.300 -0.446 0.000 0.885 81 R HN 0.721 nan 8.270 nan 0.000 0.467 82 G N 0.965 109.663 108.800 -0.170 0.000 2.149 82 G HA2 -0.239 3.721 3.960 0.000 0.000 0.235 82 G HA3 -0.239 3.721 3.960 0.000 0.000 0.235 82 G C 0.038 174.864 174.900 -0.123 0.000 1.018 82 G CA -0.273 44.754 45.100 -0.122 0.000 0.728 82 G HN 0.132 nan 8.290 nan 0.000 0.508 83 L N 0.150 121.276 121.223 -0.163 0.000 2.453 83 L HA 0.637 4.977 4.340 0.000 0.000 0.261 83 L C 1.363 178.163 176.870 -0.117 0.000 1.179 83 L CA -0.287 54.465 54.840 -0.148 0.000 0.813 83 L CB 0.803 42.736 42.059 -0.210 0.000 1.110 83 L HN 0.365 nan 8.230 nan 0.000 0.466 84 A N 1.435 124.204 122.820 -0.086 0.000 2.386 84 A HA 0.261 4.581 4.320 0.000 0.000 0.248 84 A C 1.132 178.677 177.584 -0.066 0.000 1.082 84 A CA -0.499 51.501 52.037 -0.062 0.000 0.789 84 A CB 0.666 19.644 19.000 -0.037 0.000 1.025 84 A HN 0.580 nan 8.150 nan 0.000 0.490 85 V N 2.103 121.984 119.914 -0.054 0.000 2.332 85 V HA -0.220 3.900 4.120 0.000 0.000 0.248 85 V C 2.368 178.439 176.094 -0.038 0.000 1.055 85 V CA 2.238 64.507 62.300 -0.052 0.000 1.038 85 V CB -0.691 31.107 31.823 -0.042 0.000 0.651 85 V HN 0.874 nan 8.190 nan 0.000 0.450 86 K N -0.300 120.086 120.400 -0.023 0.000 2.148 86 K HA -0.100 4.220 4.320 0.000 0.000 0.204 86 K C 2.190 178.794 176.600 0.008 0.000 1.050 86 K CA 1.555 57.837 56.287 -0.009 0.000 0.942 86 K CB -0.622 31.876 32.500 -0.003 0.000 0.724 86 K HN 0.484 nan 8.250 nan 0.000 0.446 87 T N 1.912 116.467 114.554 0.002 0.000 2.777 87 T HA -0.015 4.335 4.350 0.000 0.000 0.266 87 T C 2.049 176.791 174.700 0.069 0.000 1.040 87 T CA 0.862 62.989 62.100 0.044 0.000 1.141 87 T CB -0.108 68.757 68.868 -0.004 0.000 0.868 87 T HN 0.109 nan 8.240 nan 0.000 0.444 88 I N 1.150 121.687 120.570 -0.056 0.000 2.394 88 I HA -0.182 3.988 4.170 0.000 0.000 0.251 88 I C 2.641 178.751 176.117 -0.011 0.000 1.136 88 I CA 1.229 62.462 61.300 -0.110 0.000 1.425 88 I CB -0.359 37.545 38.000 -0.160 0.000 1.079 88 I HN 0.301 nan 8.210 nan 0.000 0.425 89 Q N -0.018 119.782 119.800 -0.001 0.000 2.172 89 Q HA -0.256 4.084 4.340 0.000 0.000 0.200 89 Q C 2.120 178.139 176.000 0.032 0.000 0.964 89 Q CA 1.123 56.929 55.803 0.005 0.000 0.855 89 Q CB -0.163 28.569 28.738 -0.009 0.000 0.918 89 Q HN 0.406 nan 8.270 nan 0.000 0.444 90 Q N 0.463 120.303 119.800 0.066 0.000 2.079 90 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 90 Q C 1.678 177.703 176.000 0.040 0.000 0.974 90 Q CA 1.639 57.471 55.803 0.047 0.000 0.840 90 Q CB -0.099 28.673 28.738 0.056 0.000 0.898 90 Q HN 0.521 nan 8.270 nan 0.000 0.430 91 H N -0.601 118.469 119.070 0.001 0.000 2.293 91 H HA -0.125 4.431 4.556 0.000 0.000 0.300 91 H C 1.954 177.289 175.328 0.011 0.000 1.082 91 H CA 1.477 57.555 56.048 0.050 0.000 1.308 91 H CB -0.096 29.726 29.762 0.100 0.000 1.375 91 H HN 0.289 nan 8.280 nan 0.000 0.495 92 L N 1.210 122.496 121.223 0.105 0.000 2.042 92 L HA -0.064 4.276 4.340 0.000 0.000 0.210 92 L C 2.499 179.356 176.870 -0.022 0.000 1.076 92 L CA 2.012 56.855 54.840 0.004 0.000 0.749 92 L CB -1.110 40.939 42.059 -0.017 0.000 0.893 92 L HN 0.230 nan 8.230 nan 0.000 0.432 93 G N -1.518 107.274 108.800 -0.014 0.000 2.402 93 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 93 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 93 G C 1.411 176.281 174.900 -0.050 0.000 1.162 93 G CA 0.475 45.556 45.100 -0.031 0.000 0.777 93 G HN 0.430 nan 8.290 nan 0.000 0.539 94 Q N 0.161 119.925 119.800 -0.061 0.000 2.046 94 Q HA 0.072 4.412 4.340 0.000 0.000 0.200 94 Q C 2.813 178.786 176.000 -0.045 0.000 0.975 94 Q CA 0.723 56.472 55.803 -0.089 0.000 0.836 94 Q CB -0.564 28.106 28.738 -0.113 0.000 0.896 94 Q HN 0.493 nan 8.270 nan 0.000 0.428 95 L N 0.983 122.190 121.223 -0.026 0.000 2.079 95 L HA -0.218 4.122 4.340 0.000 0.000 0.210 95 L C 2.004 178.951 176.870 0.128 0.000 1.081 95 L CA 0.942 55.797 54.840 0.025 0.000 0.752 95 L CB -0.476 41.481 42.059 -0.170 0.000 0.896 95 L HN 0.203 nan 8.230 nan 0.000 0.433 96 N N -0.326 118.384 118.700 0.017 0.000 2.166 96 N HA -0.208 4.532 4.740 0.000 0.000 0.186 96 N C 1.777 177.320 175.510 0.055 0.000 1.019 96 N CA 1.306 54.369 53.050 0.022 0.000 0.856 96 N CB -0.178 38.296 38.487 -0.021 0.000 0.993 96 N HN 0.315 nan 8.380 nan 0.000 0.426 97 M N -0.272 119.328 119.600 0.001 0.000 2.156 97 M HA -0.066 4.414 4.480 0.000 0.000 0.264 97 M C 1.781 178.061 176.300 -0.033 0.000 1.067 97 M CA 0.963 56.236 55.300 -0.044 0.000 1.131 97 M CB -0.047 32.465 32.600 -0.146 0.000 1.368 97 M HN 0.087 nan 8.290 nan 0.000 0.416 98 L N 0.522 121.737 121.223 -0.014 0.000 2.013 98 L HA -0.239 4.101 4.340 0.000 0.000 0.212 98 L C 1.952 178.823 176.870 0.002 0.000 1.073 98 L CA 2.209 57.024 54.840 -0.042 0.000 0.753 98 L CB -1.013 41.038 42.059 -0.012 0.000 0.890 98 L HN 0.356 nan 8.230 nan 0.000 0.432 99 H N -1.077 118.080 119.070 0.144 0.000 2.284 99 H HA -0.068 4.488 4.556 0.000 0.000 0.304 99 H C 2.384 177.772 175.328 0.101 0.000 1.069 99 H CA 1.939 58.099 56.048 0.187 0.000 1.327 99 H CB -0.218 29.603 29.762 0.098 0.000 1.387 99 H HN 0.223 nan 8.280 nan 0.000 0.498 100 R N 0.949 121.550 120.500 0.168 0.000 2.113 100 R HA -0.144 4.196 4.340 0.000 0.000 0.244 100 R C 1.845 178.192 176.300 0.079 0.000 1.142 100 R CA 1.659 57.816 56.100 0.096 0.000 0.953 100 R CB 0.032 30.369 30.300 0.061 0.000 0.860 100 R HN 0.251 nan 8.270 nan 0.000 0.438 101 R N -0.053 120.483 120.500 0.061 0.000 2.276 101 R HA -0.013 4.327 4.340 0.000 0.000 0.203 101 R C 2.101 178.445 176.300 0.073 0.000 1.017 101 R CA 1.135 57.272 56.100 0.061 0.000 1.010 101 R CB 0.157 30.474 30.300 0.029 0.000 0.900 101 R HN 0.390 nan 8.270 nan 0.000 0.469 102 S N -1.208 114.541 115.700 0.082 0.000 2.478 102 S HA 0.097 4.567 4.470 0.000 0.000 0.222 102 S C 1.456 176.117 174.600 0.102 0.000 1.008 102 S CA 0.587 58.850 58.200 0.105 0.000 0.928 102 S CB 0.652 63.971 63.200 0.197 0.000 0.781 102 S HN 0.415 nan 8.310 nan 0.000 0.518 103 G N 0.628 109.483 108.800 0.091 0.000 2.179 103 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 103 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 103 G C -0.098 174.841 174.900 0.065 0.000 0.990 103 G CA 0.035 45.177 45.100 0.071 0.000 0.646 103 G HN 0.483 nan 8.290 nan 0.000 0.517 104 L N 1.270 122.546 121.223 0.088 0.000 2.431 104 L HA 0.551 4.891 4.340 0.000 0.000 0.260 104 L C -1.678 175.245 176.870 0.089 0.000 1.098 104 L CA -2.376 52.509 54.840 0.074 0.000 0.800 104 L CB 0.762 42.863 42.059 0.069 0.000 1.210 104 L HN -0.120 nan 8.230 nan 0.000 0.465 105 P HA 0.185 nan 4.420 nan 0.000 0.275 105 P C -1.069 176.236 177.300 0.007 0.000 1.228 105 P CA -0.308 62.803 63.100 0.019 0.000 0.786 105 P CB 0.521 32.212 31.700 -0.015 0.000 0.927 106 R N 3.542 124.035 120.500 -0.012 0.000 2.539 106 R HA 0.167 4.507 4.340 0.000 0.000 0.275 106 R C -1.528 174.682 176.300 -0.150 0.000 1.077 106 R CA -1.421 54.644 56.100 -0.059 0.000 1.097 106 R CB -0.344 29.940 30.300 -0.026 0.000 1.018 106 R HN 0.336 nan 8.270 nan 0.000 0.483 107 P HA -0.105 nan 4.420 nan 0.000 0.218 107 P C 0.662 177.881 177.300 -0.135 0.000 1.148 107 P CA 1.358 64.314 63.100 -0.240 0.000 0.822 107 P CB 0.283 31.799 31.700 -0.307 0.000 0.784 108 S N -0.944 114.692 115.700 -0.106 0.000 2.607 108 S HA -0.057 4.413 4.470 0.000 0.000 0.224 108 S C 1.116 175.684 174.600 -0.053 0.000 0.969 108 S CA 0.714 58.872 58.200 -0.069 0.000 0.927 108 S CB -0.684 62.483 63.200 -0.054 0.000 0.772 108 S HN 0.202 nan 8.310 nan 0.000 0.533 109 D N 1.630 121.996 120.400 -0.056 0.000 2.349 109 D HA 0.053 4.693 4.640 0.000 0.000 0.224 109 D C 0.694 176.971 176.300 -0.038 0.000 1.029 109 D CA 0.206 54.183 54.000 -0.039 0.000 0.879 109 D CB 0.200 40.980 40.800 -0.035 0.000 0.906 109 D HN 0.427 nan 8.370 nan 0.000 0.528 110 S N -0.260 115.412 115.700 -0.047 0.000 2.509 110 S HA 0.268 4.738 4.470 0.000 0.000 0.297 110 S C 1.056 175.637 174.600 -0.031 0.000 1.118 110 S CA -0.770 57.408 58.200 -0.038 0.000 1.074 110 S CB 2.151 65.325 63.200 -0.044 0.000 1.038 110 S HN -0.191 nan 8.310 nan 0.000 0.498 111 N N 2.179 120.866 118.700 -0.022 0.000 2.104 111 N HA -0.134 4.606 4.740 0.000 0.000 0.190 111 N C 2.041 177.541 175.510 -0.016 0.000 1.024 111 N CA 1.685 54.725 53.050 -0.017 0.000 0.853 111 N CB -0.990 37.490 38.487 -0.012 0.000 1.008 111 N HN 0.871 nan 8.380 nan 0.000 0.424 112 A N 0.728 123.540 122.820 -0.013 0.000 1.892 112 A HA -0.143 4.177 4.320 0.000 0.000 0.218 112 A C 2.551 180.126 177.584 -0.016 0.000 1.188 112 A CA 1.789 53.822 52.037 -0.007 0.000 0.631 112 A CB -0.796 18.205 19.000 0.002 0.000 0.822 112 A HN 0.140 nan 8.150 nan 0.000 0.447 113 V N -0.952 118.945 119.914 -0.029 0.000 2.346 113 V HA -0.157 3.963 4.120 0.000 0.000 0.244 113 V C 2.737 178.807 176.094 -0.040 0.000 1.037 113 V CA 2.033 64.307 62.300 -0.042 0.000 1.029 113 V CB -0.900 30.883 31.823 -0.067 0.000 0.663 113 V HN 0.544 nan 8.190 nan 0.000 0.454 114 S N 0.327 116.005 115.700 -0.036 0.000 2.359 114 S HA -0.203 4.267 4.470 0.000 0.000 0.222 114 S C 1.920 176.504 174.600 -0.027 0.000 1.038 114 S CA 1.970 60.151 58.200 -0.031 0.000 1.051 114 S CB -0.460 62.724 63.200 -0.027 0.000 0.944 114 S HN 0.450 nan 8.310 nan 0.000 0.433 115 L N 0.539 121.749 121.223 -0.022 0.000 2.083 115 L HA -0.040 4.300 4.340 0.000 0.000 0.209 115 L C 2.405 179.262 176.870 -0.021 0.000 1.083 115 L CA 0.698 55.527 54.840 -0.019 0.000 0.752 115 L CB -0.503 41.548 42.059 -0.014 0.000 0.899 115 L HN 0.208 nan 8.230 nan 0.000 0.433 116 V N -0.478 119.423 119.914 -0.022 0.000 2.427 116 V HA -0.279 3.841 4.120 0.000 0.000 0.248 116 V C 2.457 178.530 176.094 -0.035 0.000 1.051 116 V CA 1.442 63.728 62.300 -0.025 0.000 1.048 116 V CB 0.130 31.940 31.823 -0.021 0.000 0.666 116 V HN 0.351 nan 8.190 nan 0.000 0.456 117 M N 0.153 119.730 119.600 -0.038 0.000 2.067 117 M HA -0.129 4.351 4.480 0.000 0.000 0.260 117 M C 2.186 178.463 176.300 -0.038 0.000 1.069 117 M CA 1.871 57.145 55.300 -0.043 0.000 1.117 117 M CB -0.955 31.620 32.600 -0.041 0.000 1.334 117 M HN 0.193 nan 8.290 nan 0.000 0.407 118 R N -0.913 119.568 120.500 -0.031 0.000 2.094 118 R HA -0.209 4.131 4.340 0.000 0.000 0.239 118 R C 2.434 178.718 176.300 -0.028 0.000 1.137 118 R CA 2.043 58.126 56.100 -0.027 0.000 0.943 118 R CB -0.674 29.612 30.300 -0.023 0.000 0.850 118 R HN 0.453 nan 8.270 nan 0.000 0.433 119 R N 1.072 121.556 120.500 -0.026 0.000 2.105 119 R HA -0.133 4.207 4.340 0.000 0.000 0.239 119 R C 2.171 178.453 176.300 -0.030 0.000 1.135 119 R CA 1.476 57.561 56.100 -0.024 0.000 0.967 119 R CB -0.238 30.049 30.300 -0.020 0.000 0.861 119 R HN 0.239 nan 8.270 nan 0.000 0.442 120 I N 0.094 120.641 120.570 -0.038 0.000 2.252 120 I HA -0.239 3.931 4.170 0.000 0.000 0.245 120 I C 2.817 178.906 176.117 -0.045 0.000 1.102 120 I CA 1.037 62.308 61.300 -0.048 0.000 1.385 120 I CB -0.380 37.582 38.000 -0.064 0.000 1.064 120 I HN 0.270 nan 8.210 nan 0.000 0.414 121 R N 1.497 121.973 120.500 -0.041 0.000 2.088 121 R HA -0.183 4.157 4.340 0.000 0.000 0.232 121 R C 2.388 178.669 176.300 -0.032 0.000 1.136 121 R CA 1.666 57.744 56.100 -0.037 0.000 0.926 121 R CB -0.073 30.208 30.300 -0.033 0.000 0.837 121 R HN 0.235 nan 8.270 nan 0.000 0.429 122 K N 0.276 120.659 120.400 -0.028 0.000 2.044 122 K HA -0.218 4.102 4.320 0.000 0.000 0.210 122 K C 2.062 178.648 176.600 -0.024 0.000 1.049 122 K CA 2.048 58.320 56.287 -0.024 0.000 0.927 122 K CB -0.157 32.330 32.500 -0.021 0.000 0.713 122 K HN 0.419 nan 8.250 nan 0.000 0.443 123 E N 0.534 120.718 120.200 -0.026 0.000 2.047 123 E HA -0.132 4.218 4.350 0.000 0.000 0.191 123 E C 1.935 178.518 176.600 -0.028 0.000 0.987 123 E CA 0.843 57.228 56.400 -0.026 0.000 0.799 123 E CB -0.090 29.594 29.700 -0.027 0.000 0.752 123 E HN 0.249 nan 8.360 nan 0.000 0.449 124 N N 0.483 119.163 118.700 -0.034 0.000 2.084 124 N HA -0.127 4.613 4.740 0.000 0.000 0.190 124 N C 1.875 177.367 175.510 -0.029 0.000 1.030 124 N CA 0.786 53.814 53.050 -0.036 0.000 0.849 124 N CB -0.344 38.117 38.487 -0.044 0.000 1.012 124 N HN -0.041 nan 8.380 nan 0.000 0.423 125 V N 1.251 121.149 119.914 -0.027 0.000 2.270 125 V HA -0.180 3.940 4.120 0.000 0.000 0.245 125 V C 1.274 177.356 176.094 -0.021 0.000 1.043 125 V CA 1.630 63.916 62.300 -0.024 0.000 1.014 125 V CB -0.545 31.264 31.823 -0.024 0.000 0.645 125 V HN 0.217 nan 8.190 nan 0.000 0.447 126 D N 0.270 120.658 120.400 -0.020 0.000 2.389 126 D HA -0.088 4.552 4.640 0.000 0.000 0.221 126 D C 1.592 177.882 176.300 -0.017 0.000 0.974 126 D CA 1.289 55.279 54.000 -0.018 0.000 0.923 126 D CB -0.076 40.714 40.800 -0.017 0.000 0.892 126 D HN 0.492 nan 8.370 nan 0.000 0.518 127 A N -1.386 121.423 122.820 -0.019 0.000 2.390 127 A HA 0.586 4.906 4.320 0.000 0.000 0.232 127 A C 1.668 179.242 177.584 -0.017 0.000 1.233 127 A CA 0.840 52.866 52.037 -0.018 0.000 0.907 127 A CB 0.501 19.489 19.000 -0.021 0.000 0.967 127 A HN 0.235 nan 8.150 nan 0.000 0.512 128 G N 0.231 109.021 108.800 -0.017 0.000 3.102 128 G HA2 -0.245 3.715 3.960 0.000 0.000 0.200 128 G HA3 -0.245 3.715 3.960 0.000 0.000 0.200 128 G C 0.229 175.120 174.900 -0.015 0.000 1.685 128 G CA 0.379 45.470 45.100 -0.015 0.000 1.299 128 G HN 1.188 nan 8.290 nan 0.000 0.576 129 E N 1.545 121.735 120.200 -0.017 0.000 3.483 129 E HA -0.017 4.333 4.350 0.000 0.000 0.319 129 E C -0.147 176.445 176.600 -0.013 0.000 0.731 129 E CA 0.855 57.245 56.400 -0.016 0.000 1.104 129 E CB 0.175 29.860 29.700 -0.024 0.000 0.841 129 E HN 0.463 nan 8.360 nan 0.000 0.518 130 R N 2.640 123.137 120.500 -0.005 0.000 2.621 130 R HA 0.456 4.796 4.340 0.000 0.000 0.284 130 R C -0.903 175.403 176.300 0.009 0.000 0.998 130 R CA -0.305 55.792 56.100 -0.004 0.000 0.895 130 R CB 1.881 32.177 30.300 -0.005 0.000 1.195 130 R HN 0.643 nan 8.270 nan 0.000 0.450 131 A N 3.496 126.319 122.820 0.005 0.000 2.545 131 A HA 0.123 4.443 4.320 0.000 0.000 0.253 131 A C 0.054 177.661 177.584 0.039 0.000 1.074 131 A CA 0.364 52.415 52.037 0.022 0.000 0.760 131 A CB -0.006 18.997 19.000 0.006 0.000 1.005 131 A HN 0.532 nan 8.150 nan 0.000 0.506 132 K N 1.234 121.696 120.400 0.103 0.000 2.154 132 K HA 0.377 4.697 4.320 0.000 0.000 0.264 132 K C 0.228 176.832 176.600 0.006 0.000 1.008 132 K CA -0.240 56.123 56.287 0.127 0.000 0.937 132 K CB 0.842 33.573 32.500 0.385 0.000 1.002 132 K HN 0.864 nan 8.250 nan 0.000 0.469 133 Q N 1.304 120.933 119.800 -0.285 0.000 2.372 133 Q HA 0.515 4.855 4.340 0.000 0.000 0.273 133 Q C -1.272 174.189 176.000 -0.898 0.000 1.078 133 Q CA -0.961 54.613 55.803 -0.382 0.000 0.806 133 Q CB 1.883 30.585 28.738 -0.060 0.000 1.332 133 Q HN 0.695 nan 8.270 nan 0.000 0.435 134 A N 2.787 125.112 122.820 -0.826 0.000 2.561 134 A HA 0.139 4.459 4.320 0.000 0.000 0.234 134 A C -0.063 177.358 177.584 -0.272 0.000 1.055 134 A CA -0.370 51.270 52.037 -0.662 0.000 0.756 134 A CB 0.006 18.954 19.000 -0.087 0.000 0.986 134 A HN 0.751 nan 8.150 nan 0.000 0.505 135 L N 2.479 123.648 121.223 -0.091 0.000 2.559 135 L HA 0.349 4.689 4.340 0.000 0.000 0.274 135 L C 0.903 177.907 176.870 0.224 0.000 1.205 135 L CA 0.763 55.651 54.840 0.079 0.000 0.907 135 L CB -0.315 41.810 42.059 0.109 0.000 1.153 135 L HN 0.869 nan 8.230 nan 0.000 0.490 136 A N 5.516 128.443 122.820 0.179 0.000 2.511 136 A HA 0.207 4.527 4.320 0.000 0.000 0.242 136 A C -0.499 177.256 177.584 0.286 0.000 1.069 136 A CA -0.071 52.064 52.037 0.163 0.000 0.763 136 A CB -0.384 18.672 19.000 0.094 0.000 1.001 136 A HN 0.701 nan 8.150 nan 0.000 0.498 137 F N 2.749 122.638 119.950 -0.100 0.000 2.359 137 F HA 0.406 4.934 4.527 0.000 0.000 0.369 137 F C 0.169 175.889 175.800 -0.133 0.000 1.084 137 F CA -0.452 57.317 58.000 -0.385 0.000 1.096 137 F CB 0.732 39.386 39.000 -0.575 0.000 1.335 137 F HN 0.757 nan 8.300 nan 0.000 0.457 138 E N 3.056 123.028 120.200 -0.381 0.000 2.446 138 E HA 0.336 4.686 4.350 0.000 0.000 0.251 138 E C 0.597 176.844 176.600 -0.589 0.000 1.087 138 E CA -0.984 55.266 56.400 -0.250 0.000 0.937 138 E CB 0.856 30.529 29.700 -0.046 0.000 1.254 138 E HN 0.456 nan 8.360 nan 0.000 0.479 139 R N 0.423 120.680 120.500 -0.405 0.000 2.103 139 R HA -0.161 4.179 4.340 0.000 0.000 0.242 139 R C 1.917 178.045 176.300 -0.286 0.000 1.142 139 R CA 2.555 58.405 56.100 -0.416 0.000 0.960 139 R CB -1.071 29.178 30.300 -0.085 0.000 0.858 139 R HN 0.592 nan 8.270 nan 0.000 0.439 140 T N 0.887 115.324 114.554 -0.196 0.000 2.788 140 T HA -0.097 4.253 4.350 0.000 0.000 0.268 140 T C 1.016 175.605 174.700 -0.184 0.000 1.044 140 T CA 1.590 63.608 62.100 -0.137 0.000 1.139 140 T CB -0.306 68.529 68.868 -0.055 0.000 0.867 140 T HN 0.366 nan 8.240 nan 0.000 0.454 141 D N 0.504 120.724 120.400 -0.300 0.000 2.117 141 D HA -0.048 4.592 4.640 0.000 0.000 0.198 141 D C 1.780 177.776 176.300 -0.507 0.000 0.982 141 D CA 0.767 54.544 54.000 -0.371 0.000 0.828 141 D CB -0.395 40.024 40.800 -0.636 0.000 0.967 141 D HN 0.323 nan 8.370 nan 0.000 0.464 142 F N 2.304 121.704 119.950 -0.917 0.000 2.171 142 F HA -0.151 4.376 4.527 0.000 0.000 0.300 142 F C 1.676 177.317 175.800 -0.265 0.000 1.090 142 F CA 1.184 58.837 58.000 -0.578 0.000 1.293 142 F CB -0.114 38.476 39.000 -0.685 0.000 1.013 142 F HN -0.223 nan 8.300 nan 0.000 0.486 143 D N -0.119 120.032 120.400 -0.415 0.000 2.117 143 D HA -0.157 4.483 4.640 0.000 0.000 0.198 143 D C 2.258 178.398 176.300 -0.266 0.000 0.982 143 D CA 1.273 55.047 54.000 -0.376 0.000 0.828 143 D CB -0.408 40.261 40.800 -0.218 0.000 0.967 143 D HN 0.457 nan 8.370 nan 0.000 0.464 144 Q N 0.202 119.894 119.800 -0.180 0.000 2.079 144 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 144 Q C 2.404 178.350 176.000 -0.090 0.000 0.974 144 Q CA 0.835 56.575 55.803 -0.106 0.000 0.840 144 Q CB 0.026 28.734 28.738 -0.050 0.000 0.898 144 Q HN 0.135 nan 8.270 nan 0.000 0.430 145 V N 0.973 120.846 119.914 -0.070 0.000 2.295 145 V HA -0.259 3.861 4.120 0.000 0.000 0.246 145 V C 2.335 178.380 176.094 -0.082 0.000 1.049 145 V CA 1.770 64.071 62.300 0.003 0.000 1.024 145 V CB -0.572 31.339 31.823 0.148 0.000 0.648 145 V HN 0.310 nan 8.190 nan 0.000 0.447 146 R N 0.438 120.790 120.500 -0.248 0.000 2.075 146 R HA -0.160 4.180 4.340 0.000 0.000 0.232 146 R C 2.692 178.888 176.300 -0.173 0.000 1.126 146 R CA 1.758 57.686 56.100 -0.287 0.000 0.963 146 R CB -0.398 29.542 30.300 -0.600 0.000 0.858 146 R HN 0.680 nan 8.270 nan 0.000 0.435 147 S N 0.269 115.869 115.700 -0.166 0.000 2.383 147 S HA -0.144 4.326 4.470 0.000 0.000 0.229 147 S C 2.008 176.567 174.600 -0.069 0.000 1.030 147 S CA 1.143 59.279 58.200 -0.108 0.000 1.002 147 S CB -0.318 62.822 63.200 -0.099 0.000 0.829 147 S HN 0.318 nan 8.310 nan 0.000 0.467 148 L N -0.271 120.917 121.223 -0.059 0.000 2.145 148 L HA 0.234 4.574 4.340 0.000 0.000 0.201 148 L C 2.896 179.756 176.870 -0.017 0.000 1.075 148 L CA 0.997 55.817 54.840 -0.033 0.000 0.773 148 L CB -0.363 41.680 42.059 -0.026 0.000 0.936 148 L HN 0.287 nan 8.230 nan 0.000 0.451 149 M N -0.818 118.775 119.600 -0.012 0.000 2.388 149 M HA -0.121 4.359 4.480 0.000 0.000 0.265 149 M C 2.031 178.337 176.300 0.010 0.000 1.088 149 M CA 1.029 56.334 55.300 0.010 0.000 1.134 149 M CB -0.199 32.418 32.600 0.028 0.000 1.384 149 M HN 0.164 nan 8.290 nan 0.000 0.447 150 E N 1.030 121.223 120.200 -0.011 0.000 2.169 150 E HA -0.247 4.103 4.350 0.000 0.000 0.202 150 E C 1.206 177.812 176.600 0.009 0.000 1.016 150 E CA 1.289 57.686 56.400 -0.005 0.000 0.817 150 E CB 0.021 29.702 29.700 -0.031 0.000 0.736 150 E HN 0.504 nan 8.360 nan 0.000 0.462 151 N N 0.102 118.804 118.700 0.004 0.000 2.467 151 N HA -0.046 4.694 4.740 0.000 0.000 0.184 151 N C 0.268 175.789 175.510 0.018 0.000 1.106 151 N CA 0.171 53.226 53.050 0.008 0.000 0.892 151 N CB 0.319 38.807 38.487 0.000 0.000 0.969 151 N HN -0.079 nan 8.380 nan 0.000 0.454 152 S N 0.631 116.346 115.700 0.026 0.000 2.565 152 S HA 0.096 4.566 4.470 0.000 0.000 0.276 152 S C 0.436 175.063 174.600 0.045 0.000 1.326 152 S CA -0.423 57.798 58.200 0.034 0.000 1.045 152 S CB 0.894 64.117 63.200 0.038 0.000 0.918 152 S HN 0.047 nan 8.310 nan 0.000 0.505 153 D N 2.572 122.998 120.400 0.043 0.000 2.369 153 D HA 0.128 4.768 4.640 0.000 0.000 0.211 153 D C 0.314 176.649 176.300 0.059 0.000 1.077 153 D CA 0.090 54.118 54.000 0.048 0.000 0.842 153 D CB 0.230 41.050 40.800 0.035 0.000 0.947 153 D HN 0.458 nan 8.370 nan 0.000 0.509 154 R N 0.344 120.881 120.500 0.061 0.000 2.623 154 R HA 0.046 4.386 4.340 0.000 0.000 0.271 154 R C 1.235 177.598 176.300 0.106 0.000 1.043 154 R CA -0.226 55.917 56.100 0.071 0.000 1.083 154 R CB 1.087 31.424 30.300 0.061 0.000 0.974 154 R HN 0.073 nan 8.270 nan 0.000 0.436 155 C N 2.400 121.774 119.300 0.123 0.000 2.446 155 C HA -0.123 4.337 4.460 0.000 0.000 0.277 155 C C 2.640 177.770 174.990 0.234 0.000 1.275 155 C CA 0.934 60.072 59.018 0.199 0.000 1.727 155 C CB -0.636 27.218 27.740 0.190 0.000 2.010 155 C HN 0.861 nan 8.230 nan 0.000 0.486 156 Q N 0.236 120.124 119.800 0.148 0.000 2.061 156 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 156 Q C 1.751 177.789 176.000 0.064 0.000 0.984 156 Q CA 2.389 58.247 55.803 0.091 0.000 0.846 156 Q CB -0.154 28.617 28.738 0.056 0.000 0.902 156 Q HN 0.639 nan 8.270 nan 0.000 0.421 157 D N 0.187 120.633 120.400 0.076 0.000 2.097 157 D HA -0.163 4.477 4.640 0.000 0.000 0.195 157 D C 1.932 178.285 176.300 0.089 0.000 0.989 157 D CA 1.206 55.246 54.000 0.067 0.000 0.827 157 D CB -0.227 40.611 40.800 0.064 0.000 0.966 157 D HN 0.386 nan 8.370 nan 0.000 0.456 158 I N 0.644 121.298 120.570 0.140 0.000 2.226 158 I HA -0.240 3.930 4.170 0.000 0.000 0.245 158 I C 2.696 178.940 176.117 0.212 0.000 1.100 158 I CA 0.850 62.269 61.300 0.199 0.000 1.374 158 I CB -0.239 37.919 38.000 0.263 0.000 1.057 158 I HN -0.047 nan 8.210 nan 0.000 0.413 159 R N 1.308 121.895 120.500 0.146 0.000 2.070 159 R HA -0.178 4.162 4.340 0.000 0.000 0.233 159 R C 2.115 178.323 176.300 -0.154 0.000 1.137 159 R CA 1.973 57.905 56.100 -0.280 0.000 0.945 159 R CB -0.192 29.735 30.300 -0.622 0.000 0.845 159 R HN 0.320 nan 8.270 nan 0.000 0.430 160 N N 0.888 119.532 118.700 -0.093 0.000 2.205 160 N HA -0.183 4.557 4.740 0.000 0.000 0.186 160 N C 1.517 177.035 175.510 0.013 0.000 1.015 160 N CA 0.852 53.862 53.050 -0.066 0.000 0.862 160 N CB -0.283 38.175 38.487 -0.049 0.000 0.986 160 N HN 0.182 nan 8.380 nan 0.000 0.429 161 L N 0.577 121.837 121.223 0.063 0.000 2.131 161 L HA 0.171 4.511 4.340 0.000 0.000 0.206 161 L C 1.981 178.946 176.870 0.158 0.000 1.087 161 L CA 1.056 55.967 54.840 0.119 0.000 0.767 161 L CB -0.974 41.156 42.059 0.117 0.000 0.917 161 L HN 0.106 nan 8.230 nan 0.000 0.441 162 A N -1.146 121.771 122.820 0.162 0.000 1.930 162 A HA -0.223 4.097 4.320 0.000 0.000 0.217 162 A C 2.211 179.925 177.584 0.218 0.000 1.175 162 A CA 1.531 53.700 52.037 0.221 0.000 0.627 162 A CB -0.977 18.186 19.000 0.272 0.000 0.815 162 A HN 0.497 nan 8.150 nan 0.000 0.443 163 F N 0.700 120.607 119.950 -0.071 0.000 2.113 163 F HA -0.087 4.440 4.527 0.000 0.000 0.297 163 F C 1.781 177.372 175.800 -0.348 0.000 1.103 163 F CA 1.599 59.334 58.000 -0.442 0.000 1.248 163 F CB -0.432 38.023 39.000 -0.908 0.000 0.999 163 F HN 0.122 nan 8.300 nan 0.000 0.475 164 L N 0.178 121.072 121.223 -0.548 0.000 2.083 164 L HA -0.120 4.220 4.340 0.000 0.000 0.209 164 L C 2.790 179.378 176.870 -0.469 0.000 1.083 164 L CA 1.317 55.758 54.840 -0.665 0.000 0.752 164 L CB -1.495 40.383 42.059 -0.301 0.000 0.899 164 L HN 0.379 nan 8.230 nan 0.000 0.433 165 G N 0.103 108.759 108.800 -0.241 0.000 2.404 165 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 165 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 165 G C 1.596 176.335 174.900 -0.267 0.000 1.174 165 G CA 0.523 45.418 45.100 -0.342 0.000 0.780 165 G HN 0.247 nan 8.290 nan 0.000 0.537 166 I N 1.384 121.847 120.570 -0.178 0.000 2.179 166 I HA -0.182 3.988 4.170 0.000 0.000 0.242 166 I C 3.352 179.326 176.117 -0.239 0.000 1.088 166 I CA 0.946 62.169 61.300 -0.128 0.000 1.357 166 I CB -0.357 37.653 38.000 0.017 0.000 1.051 166 I HN 0.252 nan 8.210 nan 0.000 0.409 167 A N 0.463 123.019 122.820 -0.441 0.000 1.884 167 A HA -0.328 3.992 4.320 0.000 0.000 0.219 167 A C 2.318 179.760 177.584 -0.237 0.000 1.197 167 A CA 2.186 53.968 52.037 -0.425 0.000 0.637 167 A CB -1.231 17.332 19.000 -0.729 0.000 0.827 167 A HN 0.557 nan 8.150 nan 0.000 0.450 168 Y N 0.415 120.511 120.300 -0.341 0.000 2.220 168 Y HA -0.126 4.424 4.550 0.000 0.000 0.291 168 Y C 2.233 177.994 175.900 -0.232 0.000 1.129 168 Y CA 1.760 59.714 58.100 -0.244 0.000 1.161 168 Y CB -0.527 37.749 38.460 -0.307 0.000 0.997 168 Y HN 0.507 nan 8.280 nan 0.000 0.522 169 N N -1.032 117.531 118.700 -0.228 0.000 2.028 169 N HA -0.210 4.530 4.740 0.000 0.000 0.194 169 N C 1.784 177.154 175.510 -0.234 0.000 1.050 169 N CA 2.401 55.322 53.050 -0.215 0.000 0.848 169 N CB -0.237 38.188 38.487 -0.104 0.000 1.038 169 N HN 0.494 nan 8.380 nan 0.000 0.423 170 T N -1.630 112.811 114.554 -0.188 0.000 2.985 170 T HA 0.030 4.380 4.350 0.000 0.000 0.266 170 T C 1.226 175.797 174.700 -0.215 0.000 1.076 170 T CA 0.918 62.916 62.100 -0.170 0.000 1.135 170 T CB -0.101 68.696 68.868 -0.119 0.000 0.890 170 T HN 0.293 nan 8.240 nan 0.000 0.480 171 L N -1.173 119.905 121.223 -0.242 0.000 4.937 171 L HA -0.119 4.221 4.340 0.000 0.000 0.422 171 L C 0.429 177.153 176.870 -0.245 0.000 1.059 171 L CA 0.275 54.957 54.840 -0.263 0.000 1.111 171 L CB -2.200 39.678 42.059 -0.302 0.000 2.033 171 L HN 0.398 nan 8.230 nan 0.000 0.708 172 L N 0.329 121.442 121.223 -0.184 0.000 2.483 172 L HA 0.080 4.420 4.340 0.000 0.000 0.276 172 L C 1.340 178.161 176.870 -0.082 0.000 1.213 172 L CA 0.198 54.960 54.840 -0.130 0.000 0.843 172 L CB 0.250 42.269 42.059 -0.067 0.000 1.107 172 L HN 0.135 nan 8.230 nan 0.000 0.487 173 R N 2.262 122.741 120.500 -0.035 0.000 2.582 173 R HA 0.121 4.461 4.340 0.000 0.000 0.271 173 R C 1.543 177.911 176.300 0.113 0.000 1.078 173 R CA -0.320 55.817 56.100 0.062 0.000 1.127 173 R CB 0.615 30.991 30.300 0.127 0.000 1.038 173 R HN 0.663 nan 8.270 nan 0.000 0.500 174 I N -0.534 120.143 120.570 0.178 0.000 2.236 174 I HA -0.287 3.883 4.170 0.000 0.000 0.249 174 I C 1.876 178.062 176.117 0.114 0.000 1.102 174 I CA 1.984 63.399 61.300 0.191 0.000 1.365 174 I CB -0.578 37.546 38.000 0.207 0.000 1.051 174 I HN 0.620 nan 8.210 nan 0.000 0.420 175 A N 0.965 123.843 122.820 0.095 0.000 1.933 175 A HA -0.194 4.126 4.320 0.000 0.000 0.218 175 A C 2.196 179.828 177.584 0.079 0.000 1.175 175 A CA 1.912 53.996 52.037 0.079 0.000 0.628 175 A CB -0.680 18.379 19.000 0.098 0.000 0.814 175 A HN 0.596 nan 8.150 nan 0.000 0.444 176 E N -0.353 119.895 120.200 0.080 0.000 2.106 176 E HA -0.115 4.235 4.350 0.000 0.000 0.192 176 E C 1.784 178.445 176.600 0.101 0.000 0.984 176 E CA 1.200 57.642 56.400 0.070 0.000 0.806 176 E CB -0.235 29.484 29.700 0.032 0.000 0.750 176 E HN 0.708 nan 8.360 nan 0.000 0.458 177 I N 0.657 121.301 120.570 0.124 0.000 2.202 177 I HA -0.249 3.921 4.170 0.000 0.000 0.242 177 I C 2.328 178.574 176.117 0.214 0.000 1.091 177 I CA 1.046 62.462 61.300 0.193 0.000 1.368 177 I CB -0.235 37.911 38.000 0.244 0.000 1.058 177 I HN 0.084 nan 8.210 nan 0.000 0.410 178 A N 0.189 123.074 122.820 0.107 0.000 2.125 178 A HA -0.188 4.132 4.320 0.000 0.000 0.219 178 A C 2.376 179.945 177.584 -0.025 0.000 1.156 178 A CA 1.371 53.421 52.037 0.021 0.000 0.671 178 A CB -0.598 18.356 19.000 -0.077 0.000 0.794 178 A HN 0.336 nan 8.150 nan 0.000 0.459 179 R N -0.512 120.045 120.500 0.096 0.000 2.100 179 R HA 0.162 4.502 4.340 0.000 0.000 0.220 179 R C 0.260 176.804 176.300 0.407 0.000 1.091 179 R CA 0.053 56.280 56.100 0.212 0.000 0.986 179 R CB -0.248 30.153 30.300 0.169 0.000 0.888 179 R HN 0.499 nan 8.270 nan 0.000 0.444 180 I N 2.427 123.173 120.570 0.293 0.000 3.075 180 I HA -0.238 3.932 4.170 0.000 0.000 0.320 180 I C 0.339 176.632 176.117 0.293 0.000 1.211 180 I CA 1.150 62.604 61.300 0.257 0.000 1.463 180 I CB -0.023 38.116 38.000 0.232 0.000 1.308 180 I HN 0.246 nan 8.210 nan 0.000 0.553 181 R N 3.567 124.157 120.500 0.150 0.000 2.832 181 R HA 0.374 4.714 4.340 0.000 0.000 0.271 181 R C 0.908 177.227 176.300 0.031 0.000 0.996 181 R CA -0.818 55.304 56.100 0.037 0.000 0.977 181 R CB 2.047 32.297 30.300 -0.084 0.000 1.168 181 R HN 0.422 nan 8.270 nan 0.000 0.482 182 V N 2.544 122.458 119.914 -0.001 0.000 2.380 182 V HA -0.333 3.787 4.120 0.000 0.000 0.251 182 V C 2.083 178.173 176.094 -0.007 0.000 1.063 182 V CA 2.174 64.469 62.300 -0.008 0.000 1.055 182 V CB -0.678 31.126 31.823 -0.031 0.000 0.657 182 V HN 0.775 nan 8.190 nan 0.000 0.455 183 K N -0.051 120.338 120.400 -0.017 0.000 2.442 183 K HA -0.144 4.176 4.320 0.000 0.000 0.198 183 K C 1.015 177.618 176.600 0.005 0.000 1.042 183 K CA 1.543 57.820 56.287 -0.016 0.000 0.958 183 K CB -0.277 32.204 32.500 -0.032 0.000 0.766 183 K HN 0.423 nan 8.250 nan 0.000 0.474 184 D N 1.091 121.513 120.400 0.037 0.000 2.349 184 D HA 0.093 4.733 4.640 0.000 0.000 0.215 184 D C 0.393 176.744 176.300 0.085 0.000 1.016 184 D CA 0.342 54.393 54.000 0.086 0.000 0.870 184 D CB 0.204 41.084 40.800 0.132 0.000 0.917 184 D HN 0.265 nan 8.370 nan 0.000 0.524 185 I N 1.531 122.131 120.570 0.050 0.000 2.371 185 I HA -0.001 4.169 4.170 0.000 0.000 0.290 185 I C 1.002 177.136 176.117 0.029 0.000 1.028 185 I CA -0.117 61.209 61.300 0.043 0.000 1.345 185 I CB 1.235 39.254 38.000 0.031 0.000 1.407 185 I HN -0.141 nan 8.210 nan 0.000 0.501 186 S N 5.987 121.707 115.700 0.033 0.000 2.841 186 S HA 0.793 5.263 4.470 0.000 0.000 0.274 186 S C -0.436 174.176 174.600 0.019 0.000 1.044 186 S CA -0.876 57.336 58.200 0.020 0.000 0.952 186 S CB 1.401 64.613 63.200 0.021 0.000 1.331 186 S HN 0.526 nan 8.310 nan 0.000 0.610 187 R N 0.843 121.352 120.500 0.016 0.000 2.536 187 R HA 0.440 4.780 4.340 0.000 0.000 0.269 187 R C -1.089 175.219 176.300 0.013 0.000 1.113 187 R CA 0.030 56.139 56.100 0.015 0.000 0.948 187 R CB 1.600 31.906 30.300 0.010 0.000 1.237 187 R HN 1.011 nan 8.270 nan 0.000 0.441 188 T N -0.185 114.378 114.554 0.015 0.000 2.904 188 T HA 0.165 4.515 4.350 0.000 0.000 0.290 188 T C 0.637 175.343 174.700 0.011 0.000 1.018 188 T CA -0.616 61.492 62.100 0.013 0.000 1.075 188 T CB 0.895 69.771 68.868 0.014 0.000 0.986 188 T HN 0.462 nan 8.240 nan 0.000 0.523 189 D N 2.603 123.009 120.400 0.009 0.000 2.149 189 D HA -0.097 4.543 4.640 0.000 0.000 0.194 189 D C 2.256 178.562 176.300 0.009 0.000 1.001 189 D CA 1.822 55.827 54.000 0.008 0.000 0.849 189 D CB -0.867 39.937 40.800 0.007 0.000 0.939 189 D HN 0.880 nan 8.370 nan 0.000 0.449 190 G N -0.662 108.144 108.800 0.011 0.000 2.586 190 G HA2 0.051 4.011 3.960 0.000 0.000 0.215 190 G HA3 0.051 4.011 3.960 0.000 0.000 0.215 190 G C 1.282 176.191 174.900 0.014 0.000 1.128 190 G CA 1.127 46.234 45.100 0.012 0.000 0.774 190 G HN 0.549 nan 8.290 nan 0.000 0.543 191 G N -0.839 107.970 108.800 0.015 0.000 2.232 191 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 191 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 191 G C 0.590 175.502 174.900 0.021 0.000 0.996 191 G CA 0.066 45.176 45.100 0.017 0.000 0.626 191 G HN 0.636 nan 8.290 nan 0.000 0.509 192 R N 0.326 120.839 120.500 0.022 0.000 2.623 192 R HA 0.473 4.813 4.340 0.000 0.000 0.271 192 R C 0.972 177.288 176.300 0.026 0.000 1.043 192 R CA 0.077 56.193 56.100 0.026 0.000 1.083 192 R CB 0.304 30.618 30.300 0.023 0.000 0.974 192 R HN 0.373 nan 8.270 nan 0.000 0.436 193 M N 3.178 122.796 119.600 0.031 0.000 2.233 193 M HA 0.196 4.676 4.480 0.000 0.000 0.350 193 M C -0.736 175.582 176.300 0.030 0.000 1.176 193 M CA 0.173 55.492 55.300 0.033 0.000 1.150 193 M CB 0.638 33.263 32.600 0.042 0.000 1.530 193 M HN 0.375 nan 8.290 nan 0.000 0.459 194 L N 5.437 126.680 121.223 0.033 0.000 2.376 194 L HA 0.540 4.880 4.340 0.000 0.000 0.275 194 L C -1.069 175.831 176.870 0.050 0.000 0.987 194 L CA -0.522 54.340 54.840 0.036 0.000 0.828 194 L CB 1.758 43.839 42.059 0.037 0.000 1.249 194 L HN 0.649 nan 8.230 nan 0.000 0.409 195 I N 2.256 122.854 120.570 0.047 0.000 2.339 195 I HA 0.217 4.387 4.170 0.000 0.000 0.290 195 I C -0.363 175.792 176.117 0.062 0.000 0.994 195 I CA -0.747 60.590 61.300 0.061 0.000 1.191 195 I CB 1.420 39.450 38.000 0.051 0.000 1.343 195 I HN 0.534 nan 8.210 nan 0.000 0.458 196 H N 7.388 126.469 119.070 0.018 0.000 2.800 196 H HA 0.387 4.943 4.556 0.000 0.000 0.291 196 H C -0.787 174.554 175.328 0.022 0.000 1.076 196 H CA -0.251 55.806 56.048 0.015 0.000 1.452 196 H CB 0.552 30.322 29.762 0.012 0.000 1.461 196 H HN 0.318 nan 8.280 nan 0.000 0.488 197 I N 5.334 125.594 120.570 -0.516 0.000 2.354 197 I HA 0.238 4.408 4.170 0.000 0.000 0.292 197 I C 1.299 177.163 176.117 -0.422 0.000 0.989 197 I CA -0.163 60.945 61.300 -0.320 0.000 1.188 197 I CB 1.107 39.002 38.000 -0.174 0.000 1.342 197 I HN 0.868 nan 8.210 nan 0.000 0.457 198 G N 7.085 115.781 108.800 -0.172 0.000 2.680 198 G HA2 0.072 4.032 3.960 0.000 0.000 0.224 198 G HA3 0.072 4.032 3.960 0.000 0.000 0.224 198 G C 0.524 175.405 174.900 -0.031 0.000 1.454 198 G CA -0.173 44.891 45.100 -0.059 0.000 0.900 198 G HN 0.622 nan 8.290 nan 0.000 0.570 199 R N 0.521 121.025 120.500 0.007 0.000 2.428 199 R HA 0.587 4.927 4.340 0.000 0.000 0.294 199 R C -0.310 175.997 176.300 0.012 0.000 1.000 199 R CA 0.058 56.167 56.100 0.015 0.000 0.960 199 R CB 1.438 31.759 30.300 0.036 0.000 1.076 199 R HN 0.424 nan 8.270 nan 0.000 0.475 200 T N -0.785 113.774 114.554 0.007 0.000 2.676 200 T HA 0.254 4.604 4.350 0.000 0.000 0.269 200 T C 0.758 175.479 174.700 0.034 0.000 0.952 200 T CA -0.610 61.494 62.100 0.007 0.000 1.040 200 T CB 1.285 70.133 68.868 -0.033 0.000 1.352 200 T HN 0.720 nan 8.240 nan 0.000 0.554 201 K N -0.121 120.303 120.400 0.040 0.000 2.305 201 K HA 0.087 4.407 4.320 0.000 0.000 0.199 201 K C 1.572 178.207 176.600 0.060 0.000 1.047 201 K CA 1.574 57.901 56.287 0.067 0.000 0.976 201 K CB -0.373 32.178 32.500 0.085 0.000 0.765 201 K HN 0.708 nan 8.250 nan 0.000 0.474 202 T N -1.622 112.955 114.554 0.039 0.000 3.129 202 T HA 0.313 4.663 4.350 0.000 0.000 0.267 202 T C 0.029 174.744 174.700 0.024 0.000 1.018 202 T CA -0.627 61.498 62.100 0.042 0.000 0.903 202 T CB -0.062 68.837 68.868 0.052 0.000 1.067 202 T HN 0.165 nan 8.240 nan 0.000 0.549 203 L N 0.319 121.552 121.223 0.016 0.000 2.506 203 L HA 0.777 5.117 4.340 0.000 0.000 0.257 203 L C -2.048 174.830 176.870 0.013 0.000 0.964 203 L CA -1.026 53.819 54.840 0.008 0.000 0.836 203 L CB 2.338 44.391 42.059 -0.010 0.000 1.384 203 L HN -0.075 nan 8.230 nan 0.000 0.410 204 V N 3.252 123.174 119.914 0.014 0.000 2.567 204 V HA 0.788 4.908 4.120 0.000 0.000 0.298 204 V C -0.980 175.124 176.094 0.016 0.000 1.047 204 V CA 0.111 62.421 62.300 0.017 0.000 0.880 204 V CB 1.985 33.819 31.823 0.018 0.000 1.009 204 V HN 0.886 nan 8.190 nan 0.000 0.429 205 S N 2.004 117.716 115.700 0.020 0.000 2.614 205 S HA 0.214 4.684 4.470 0.000 0.000 0.280 205 S C 0.564 175.191 174.600 0.045 0.000 1.111 205 S CA 0.138 58.353 58.200 0.026 0.000 0.847 205 S CB 1.551 64.764 63.200 0.020 0.000 1.079 205 S HN 1.113 nan 8.310 nan 0.000 0.452 206 T N -0.156 114.426 114.554 0.047 0.000 3.035 206 T HA 0.235 4.585 4.350 0.000 0.000 0.268 206 T C 1.647 176.405 174.700 0.096 0.000 1.109 206 T CA 1.233 63.372 62.100 0.065 0.000 1.119 206 T CB -0.615 68.276 68.868 0.039 0.000 0.900 206 T HN 1.187 nan 8.240 nan 0.000 0.503 207 A N 1.957 124.823 122.820 0.076 0.000 2.385 207 A HA 0.607 4.927 4.320 0.000 0.000 0.197 207 A C 1.623 179.274 177.584 0.111 0.000 1.531 207 A CA 0.650 52.740 52.037 0.088 0.000 0.620 207 A CB -1.268 17.760 19.000 0.047 0.000 1.090 207 A HN 1.695 nan 8.150 nan 0.000 0.497 208 G N -2.757 106.057 108.800 0.024 0.000 2.685 208 G HA2 0.257 4.217 3.960 0.000 0.000 0.387 208 G HA3 0.257 4.217 3.960 0.000 0.000 0.387 208 G C -0.096 174.745 174.900 -0.099 0.000 1.324 208 G CA 0.224 45.278 45.100 -0.077 0.000 0.878 208 G HN 2.072 nan 8.290 nan 0.000 0.527 209 V N -3.412 116.385 119.914 -0.195 0.000 2.994 209 V HA 0.950 5.070 4.120 0.000 0.000 0.318 209 V C -0.213 175.790 176.094 -0.152 0.000 1.085 209 V CA -0.987 61.234 62.300 -0.132 0.000 0.998 209 V CB 2.048 33.801 31.823 -0.117 0.000 1.063 209 V HN 0.867 nan 8.190 nan 0.000 0.447 210 E N 1.686 121.860 120.200 -0.044 0.000 2.165 210 E HA 0.459 4.809 4.350 0.000 0.000 0.266 210 E C -1.158 175.431 176.600 -0.019 0.000 0.889 210 E CA -0.776 55.627 56.400 0.005 0.000 0.756 210 E CB 1.979 31.713 29.700 0.057 0.000 1.131 210 E HN 0.542 nan 8.360 nan 0.000 0.411 211 K N 1.223 121.610 120.400 -0.021 0.000 2.234 211 K HA 0.482 4.802 4.320 0.000 0.000 0.277 211 K C -0.311 176.283 176.600 -0.010 0.000 1.038 211 K CA -0.610 55.659 56.287 -0.030 0.000 0.888 211 K CB 1.607 34.082 32.500 -0.042 0.000 1.091 211 K HN 0.471 nan 8.250 nan 0.000 0.467 212 A N 4.930 127.741 122.820 -0.016 0.000 2.328 212 A HA 0.489 4.809 4.320 0.000 0.000 0.284 212 A C -0.135 177.446 177.584 -0.005 0.000 1.160 212 A CA -0.570 51.465 52.037 -0.004 0.000 0.818 212 A CB 0.207 19.205 19.000 -0.004 0.000 1.087 212 A HN 0.672 nan 8.150 nan 0.000 0.504 213 L N 2.622 123.852 121.223 0.011 0.000 2.322 213 L HA 0.397 4.737 4.340 0.000 0.000 0.279 213 L C 1.082 177.970 176.870 0.031 0.000 1.036 213 L CA -0.601 54.251 54.840 0.020 0.000 0.807 213 L CB 1.823 43.904 42.059 0.036 0.000 1.226 213 L HN 0.933 nan 8.230 nan 0.000 0.433 214 S N 2.165 117.890 115.700 0.042 0.000 2.589 214 S HA 0.182 4.652 4.470 0.000 0.000 0.265 214 S C 1.164 175.801 174.600 0.062 0.000 1.342 214 S CA -0.574 57.659 58.200 0.054 0.000 1.005 214 S CB 0.759 64.005 63.200 0.078 0.000 0.909 214 S HN 0.586 nan 8.310 nan 0.000 0.555 215 L N 1.389 122.646 121.223 0.057 0.000 2.083 215 L HA 0.001 4.341 4.340 0.000 0.000 0.209 215 L C 2.841 179.752 176.870 0.068 0.000 1.083 215 L CA 1.517 56.390 54.840 0.054 0.000 0.752 215 L CB -1.329 40.756 42.059 0.043 0.000 0.899 215 L HN 0.998 nan 8.230 nan 0.000 0.433 216 G N -0.563 108.287 108.800 0.083 0.000 2.404 216 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 216 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 216 G C 1.578 176.558 174.900 0.132 0.000 1.174 216 G CA 0.805 45.965 45.100 0.100 0.000 0.780 216 G HN 0.182 nan 8.290 nan 0.000 0.537 217 V N 0.992 120.995 119.914 0.149 0.000 2.427 217 V HA -0.160 3.960 4.120 0.000 0.000 0.248 217 V C 3.138 179.305 176.094 0.121 0.000 1.051 217 V CA 2.251 64.644 62.300 0.155 0.000 1.048 217 V CB -0.860 31.031 31.823 0.114 0.000 0.666 217 V HN 0.368 nan 8.190 nan 0.000 0.456 218 T N -0.527 114.083 114.554 0.093 0.000 2.720 218 T HA -0.254 4.096 4.350 0.000 0.000 0.268 218 T C 2.011 176.762 174.700 0.085 0.000 1.037 218 T CA 1.843 63.990 62.100 0.079 0.000 1.144 218 T CB -0.212 68.691 68.868 0.058 0.000 0.864 218 T HN 0.283 nan 8.240 nan 0.000 0.444 219 K N 0.978 121.428 120.400 0.083 0.000 2.020 219 K HA 0.011 4.331 4.320 0.000 0.000 0.212 219 K C 2.107 178.769 176.600 0.103 0.000 1.050 219 K CA 1.210 57.544 56.287 0.079 0.000 0.929 219 K CB -0.687 31.855 32.500 0.070 0.000 0.714 219 K HN 0.267 nan 8.250 nan 0.000 0.443 220 L N -0.191 121.109 121.223 0.128 0.000 2.043 220 L HA -0.240 4.100 4.340 0.000 0.000 0.212 220 L C 2.213 179.201 176.870 0.195 0.000 1.075 220 L CA 1.230 56.167 54.840 0.161 0.000 0.752 220 L CB -0.561 41.614 42.059 0.193 0.000 0.891 220 L HN 0.052 nan 8.230 nan 0.000 0.432 221 V N -0.373 119.650 119.914 0.182 0.000 2.307 221 V HA -0.246 3.874 4.120 0.000 0.000 0.245 221 V C 2.322 178.527 176.094 0.185 0.000 1.045 221 V CA 1.697 64.123 62.300 0.210 0.000 1.024 221 V CB -0.494 31.421 31.823 0.154 0.000 0.651 221 V HN 0.428 nan 8.190 nan 0.000 0.449 222 E N 0.011 120.279 120.200 0.113 0.000 2.085 222 E HA -0.291 4.059 4.350 0.000 0.000 0.194 222 E C 2.407 179.042 176.600 0.058 0.000 0.994 222 E CA 1.616 58.053 56.400 0.062 0.000 0.801 222 E CB -0.240 29.488 29.700 0.046 0.000 0.743 222 E HN 0.453 nan 8.360 nan 0.000 0.453 223 R N 0.506 121.066 120.500 0.099 0.000 2.096 223 R HA -0.165 4.175 4.340 0.000 0.000 0.235 223 R C 2.220 178.596 176.300 0.128 0.000 1.127 223 R CA 1.568 57.727 56.100 0.098 0.000 0.968 223 R CB -0.337 30.032 30.300 0.116 0.000 0.861 223 R HN 0.452 nan 8.270 nan 0.000 0.440 224 W N 1.118 122.435 121.300 0.028 0.000 2.381 224 W HA -0.170 4.490 4.660 0.000 0.000 0.301 224 W C 1.390 177.901 176.519 -0.013 0.000 1.205 224 W CA 1.016 58.376 57.345 0.024 0.000 1.285 224 W CB -0.228 29.256 29.460 0.040 0.000 1.133 224 W HN 0.091 nan 8.180 nan 0.000 0.521 225 I N 1.142 121.514 120.570 -0.331 0.000 2.163 225 I HA -0.354 3.816 4.170 0.000 0.000 0.243 225 I C 2.880 178.779 176.117 -0.364 0.000 1.085 225 I CA 1.860 62.891 61.300 -0.448 0.000 1.347 225 I CB -0.997 36.891 38.000 -0.186 0.000 1.044 225 I HN -0.016 nan 8.210 nan 0.000 0.408 226 S N 0.283 115.861 115.700 -0.204 0.000 2.359 226 S HA -0.180 4.290 4.470 0.000 0.000 0.224 226 S C 2.087 176.586 174.600 -0.170 0.000 1.035 226 S CA 1.763 59.875 58.200 -0.146 0.000 1.018 226 S CB -0.341 62.817 63.200 -0.070 0.000 0.876 226 S HN 0.296 nan 8.310 nan 0.000 0.448 227 V N 1.600 121.409 119.914 -0.174 0.000 2.453 227 V HA -0.047 4.073 4.120 0.000 0.000 0.247 227 V C 2.609 178.559 176.094 -0.240 0.000 1.048 227 V CA 2.250 64.466 62.300 -0.141 0.000 1.049 227 V CB -0.481 31.325 31.823 -0.029 0.000 0.672 227 V HN 0.816 nan 8.190 nan 0.000 0.457 228 S N -0.063 115.322 115.700 -0.525 0.000 2.414 228 S HA 0.126 4.596 4.470 0.000 0.000 0.227 228 S C 1.638 176.001 174.600 -0.395 0.000 1.022 228 S CA 0.897 58.714 58.200 -0.638 0.000 0.958 228 S CB -0.076 62.145 63.200 -1.631 0.000 0.797 228 S HN 1.658 nan 8.310 nan 0.000 0.493 229 G N 0.826 109.404 108.800 -0.370 0.000 2.225 229 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 229 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 229 G C 0.621 175.395 174.900 -0.211 0.000 1.060 229 G CA 0.451 45.414 45.100 -0.229 0.000 0.833 229 G HN 1.318 nan 8.290 nan 0.000 0.498 230 V N -2.833 116.907 119.914 -0.290 0.000 2.488 230 V HA 0.323 4.443 4.120 0.000 0.000 0.246 230 V C 2.846 178.867 176.094 -0.122 0.000 1.046 230 V CA 2.013 64.204 62.300 -0.183 0.000 1.053 230 V CB -0.902 30.810 31.823 -0.185 0.000 0.679 230 V HN 1.434 nan 8.190 nan 0.000 0.458 231 A N 0.338 123.075 122.820 -0.138 0.000 2.259 231 A HA -0.186 4.134 4.320 0.000 0.000 0.212 231 A C 1.677 179.216 177.584 -0.075 0.000 1.178 231 A CA 1.552 53.533 52.037 -0.093 0.000 0.734 231 A CB -0.978 17.968 19.000 -0.090 0.000 0.774 231 A HN 0.568 nan 8.150 nan 0.000 0.481 232 D N 0.233 120.586 120.400 -0.079 0.000 2.133 232 D HA -0.132 4.508 4.640 0.000 0.000 0.192 232 D C 0.420 176.691 176.300 -0.049 0.000 1.001 232 D CA 1.894 55.858 54.000 -0.060 0.000 0.844 232 D CB 0.016 40.782 40.800 -0.057 0.000 0.944 232 D HN 0.521 nan 8.370 nan 0.000 0.447 233 D N -2.144 118.226 120.400 -0.050 0.000 2.549 233 D HA 0.184 4.824 4.640 0.000 0.000 0.251 233 D C -2.209 174.060 176.300 -0.052 0.000 1.153 233 D CA -2.156 51.817 54.000 -0.046 0.000 0.861 233 D CB 1.928 42.703 40.800 -0.041 0.000 1.207 233 D HN -0.162 nan 8.370 nan 0.000 0.543 234 P HA -0.055 nan 4.420 nan 0.000 0.226 234 P C 0.397 177.656 177.300 -0.069 0.000 1.146 234 P CA 0.767 63.836 63.100 -0.052 0.000 0.773 234 P CB 0.281 31.955 31.700 -0.043 0.000 0.772 235 N N -1.444 117.205 118.700 -0.085 0.000 2.336 235 N HA 0.021 4.761 4.740 0.000 0.000 0.189 235 N C 0.184 175.573 175.510 -0.201 0.000 1.113 235 N CA -0.062 52.908 53.050 -0.132 0.000 0.858 235 N CB -0.352 38.068 38.487 -0.111 0.000 0.970 235 N HN -0.012 nan 8.380 nan 0.000 0.471 236 N N 0.334 118.957 118.700 -0.128 0.000 2.518 236 N HA 0.015 4.755 4.740 0.000 0.000 0.266 236 N C -0.813 174.648 175.510 -0.082 0.000 1.196 236 N CA 0.079 53.072 53.050 -0.095 0.000 0.947 236 N CB 0.237 38.711 38.487 -0.023 0.000 1.098 236 N HN 0.088 nan 8.380 nan 0.000 0.450 237 Y N 1.524 121.863 120.300 0.064 0.000 2.511 237 Y HA -0.033 4.517 4.550 0.000 0.000 0.332 237 Y C 1.509 177.468 175.900 0.100 0.000 1.177 237 Y CA -0.257 57.898 58.100 0.091 0.000 1.422 237 Y CB 0.494 39.024 38.460 0.115 0.000 1.271 237 Y HN 0.439 nan 8.280 nan 0.000 0.550 238 L N 2.906 124.265 121.223 0.226 0.000 2.043 238 L HA -0.119 4.221 4.340 0.000 0.000 0.212 238 L C -0.112 176.817 176.870 0.097 0.000 1.075 238 L CA 1.689 56.573 54.840 0.074 0.000 0.752 238 L CB -0.557 41.458 42.059 -0.074 0.000 0.891 238 L HN 0.381 nan 8.230 nan 0.000 0.432 239 F N -0.047 120.101 119.950 0.330 0.000 2.436 239 F HA 0.487 5.014 4.527 0.000 0.000 0.340 239 F C 0.606 176.527 175.800 0.202 0.000 1.113 239 F CA -0.643 57.474 58.000 0.194 0.000 1.022 239 F CB 0.906 39.877 39.000 -0.048 0.000 1.128 239 F HN 0.198 nan 8.300 nan 0.000 0.466 240 C N 1.542 121.112 119.300 0.449 0.000 3.285 240 C HA 0.861 5.321 4.460 0.000 0.000 0.320 240 C C -0.451 174.679 174.990 0.234 0.000 1.411 240 C CA -1.682 57.518 59.018 0.304 0.000 1.429 240 C CB 1.720 29.649 27.740 0.315 0.000 1.812 240 C HN 0.930 nan 8.230 nan 0.000 0.454 241 R N 0.811 121.404 120.500 0.154 0.000 2.707 241 R HA 0.680 5.020 4.340 0.000 0.000 0.270 241 R C -1.096 175.299 176.300 0.158 0.000 1.083 241 R CA -0.441 55.723 56.100 0.107 0.000 1.182 241 R CB 0.075 30.414 30.300 0.065 0.000 1.084 241 R HN 0.567 nan 8.270 nan 0.000 0.528 242 V N 1.731 121.716 119.914 0.119 0.000 2.488 242 V HA 0.297 4.417 4.120 0.000 0.000 0.293 242 V C 0.037 176.179 176.094 0.080 0.000 1.027 242 V CA -0.847 61.533 62.300 0.133 0.000 0.862 242 V CB 1.291 33.220 31.823 0.177 0.000 1.008 242 V HN 0.667 nan 8.190 nan 0.000 0.428 243 R N 2.723 123.264 120.500 0.069 0.000 2.726 243 R HA 0.228 4.568 4.340 0.000 0.000 0.272 243 R C 1.679 178.005 176.300 0.044 0.000 1.097 243 R CA -0.376 55.752 56.100 0.048 0.000 1.198 243 R CB 0.806 31.130 30.300 0.041 0.000 1.114 243 R HN 0.803 nan 8.270 nan 0.000 0.550 244 K N 1.169 121.590 120.400 0.034 0.000 2.089 244 K HA -0.250 4.070 4.320 0.000 0.000 0.210 244 K C 0.990 177.609 176.600 0.032 0.000 1.048 244 K CA 2.232 58.537 56.287 0.031 0.000 0.926 244 K CB -0.415 32.099 32.500 0.024 0.000 0.714 244 K HN 0.614 nan 8.250 nan 0.000 0.448 245 N N 1.005 119.724 118.700 0.031 0.000 2.575 245 N HA -0.045 4.695 4.740 0.000 0.000 0.192 245 N C 1.076 176.607 175.510 0.035 0.000 1.200 245 N CA 1.151 54.219 53.050 0.029 0.000 0.897 245 N CB -0.144 38.357 38.487 0.024 0.000 0.990 245 N HN 0.592 nan 8.380 nan 0.000 0.449 246 G N -0.859 107.968 108.800 0.045 0.000 2.148 246 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 246 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 246 G C -0.312 174.626 174.900 0.063 0.000 0.981 246 G CA 0.348 45.483 45.100 0.059 0.000 0.670 246 G HN 0.337 nan 8.290 nan 0.000 0.528 247 V N 1.252 121.198 119.914 0.053 0.000 2.432 247 V HA 0.680 4.800 4.120 0.000 0.000 0.271 247 V C 1.154 177.288 176.094 0.066 0.000 1.046 247 V CA -0.299 62.029 62.300 0.046 0.000 0.945 247 V CB 0.866 32.708 31.823 0.031 0.000 0.992 247 V HN 0.978 nan 8.190 nan 0.000 0.471 248 A N 4.194 127.054 122.820 0.066 0.000 2.387 248 A HA 0.684 5.004 4.320 0.000 0.000 0.251 248 A C 0.643 178.271 177.584 0.074 0.000 1.113 248 A CA 0.357 52.455 52.037 0.101 0.000 0.794 248 A CB 0.315 19.338 19.000 0.039 0.000 1.069 248 A HN 1.713 nan 8.150 nan 0.000 0.506 249 A N 0.912 123.793 122.820 0.100 0.000 3.409 249 A HA 0.594 4.914 4.320 0.000 0.000 0.282 249 A C -2.715 174.925 177.584 0.093 0.000 1.064 249 A CA -1.036 51.047 52.037 0.078 0.000 0.889 249 A CB -0.161 18.884 19.000 0.075 0.000 1.251 249 A HN 0.549 nan 8.150 nan 0.000 0.538 250 P HA 0.311 nan 4.420 nan 0.000 0.267 250 P C 0.139 177.491 177.300 0.088 0.000 1.201 250 P CA 0.465 63.614 63.100 0.083 0.000 0.775 250 P CB 0.881 32.595 31.700 0.022 0.000 0.854 251 S N 0.120 115.893 115.700 0.120 0.000 2.547 251 S HA 0.628 5.098 4.470 0.000 0.000 0.270 251 S C -0.416 174.259 174.600 0.125 0.000 1.150 251 S CA -0.076 58.197 58.200 0.122 0.000 0.850 251 S CB 0.999 64.290 63.200 0.152 0.000 1.118 251 S HN 0.340 nan 8.310 nan 0.000 0.461 252 A N 1.805 124.656 122.820 0.053 0.000 2.469 252 A HA 0.357 4.677 4.320 0.000 0.000 0.245 252 A C 1.258 178.831 177.584 -0.019 0.000 1.221 252 A CA 0.850 52.842 52.037 -0.075 0.000 0.946 252 A CB -0.248 18.699 19.000 -0.088 0.000 1.049 252 A HN 1.124 nan 8.150 nan 0.000 0.529 253 T N -3.636 110.997 114.554 0.133 0.000 2.954 253 T HA 0.287 4.638 4.350 0.000 0.000 0.252 253 T C 0.740 175.600 174.700 0.266 0.000 0.983 253 T CA 0.642 62.843 62.100 0.169 0.000 0.941 253 T CB -0.017 68.904 68.868 0.088 0.000 1.141 253 T HN 0.431 nan 8.240 nan 0.000 0.500 254 S N 0.952 116.815 115.700 0.272 0.000 2.500 254 S HA 0.586 5.056 4.470 0.000 0.000 0.301 254 S C -1.060 173.594 174.600 0.090 0.000 1.092 254 S CA -0.704 57.590 58.200 0.157 0.000 1.030 254 S CB 1.766 65.019 63.200 0.089 0.000 1.031 254 S HN 0.407 nan 8.310 nan 0.000 0.483 255 Q N 1.746 121.426 119.800 -0.199 0.000 2.204 255 Q HA 0.504 4.844 4.340 0.000 0.000 0.254 255 Q C -0.894 175.009 176.000 -0.161 0.000 0.981 255 Q CA -1.082 54.461 55.803 -0.433 0.000 0.897 255 Q CB 1.199 29.514 28.738 -0.705 0.000 1.273 255 Q HN 0.657 nan 8.270 nan 0.000 0.464 256 L N 1.712 122.866 121.223 -0.115 0.000 2.410 256 L HA 0.108 4.448 4.340 0.000 0.000 0.273 256 L C -0.171 176.631 176.870 -0.113 0.000 1.152 256 L CA 0.494 55.285 54.840 -0.081 0.000 0.855 256 L CB 0.715 42.727 42.059 -0.078 0.000 1.129 256 L HN 0.755 nan 8.230 nan 0.000 0.463 257 S N 2.055 117.704 115.700 -0.087 0.000 2.568 257 S HA 0.045 4.515 4.470 0.000 0.000 0.282 257 S C 1.359 175.906 174.600 -0.088 0.000 1.338 257 S CA 0.102 58.260 58.200 -0.070 0.000 1.045 257 S CB 0.380 63.555 63.200 -0.042 0.000 0.873 257 S HN 0.843 nan 8.310 nan 0.000 0.516 258 T N 0.674 115.195 114.554 -0.055 0.000 2.881 258 T HA -0.146 4.204 4.350 0.000 0.000 0.270 258 T C 1.688 176.362 174.700 -0.043 0.000 1.068 258 T CA 1.099 63.171 62.100 -0.045 0.000 1.131 258 T CB -0.390 68.477 68.868 -0.001 0.000 0.871 258 T HN 0.671 nan 8.240 nan 0.000 0.479 259 R N 2.056 122.535 120.500 -0.036 0.000 2.120 259 R HA 0.208 4.548 4.340 0.000 0.000 0.234 259 R C 2.419 178.691 176.300 -0.048 0.000 1.123 259 R CA 1.430 57.514 56.100 -0.027 0.000 0.975 259 R CB -1.018 29.271 30.300 -0.018 0.000 0.866 259 R HN 0.482 nan 8.270 nan 0.000 0.446 260 A N 0.187 122.955 122.820 -0.087 0.000 1.898 260 A HA 0.029 4.349 4.320 0.000 0.000 0.214 260 A C 2.156 179.605 177.584 -0.224 0.000 1.183 260 A CA 0.968 52.927 52.037 -0.130 0.000 0.622 260 A CB -0.454 18.461 19.000 -0.140 0.000 0.824 260 A HN 0.324 nan 8.150 nan 0.000 0.444 261 L N -0.397 120.648 121.223 -0.296 0.000 2.127 261 L HA -0.230 4.110 4.340 0.000 0.000 0.211 261 L C 2.531 179.297 176.870 -0.173 0.000 1.089 261 L CA 1.647 56.176 54.840 -0.518 0.000 0.757 261 L CB -0.599 41.198 42.059 -0.437 0.000 0.899 261 L HN 0.519 nan 8.230 nan 0.000 0.434 262 E N -0.185 120.019 120.200 0.008 0.000 2.107 262 E HA -0.133 4.217 4.350 0.000 0.000 0.191 262 E C 2.228 178.916 176.600 0.147 0.000 0.982 262 E CA 0.904 57.402 56.400 0.164 0.000 0.809 262 E CB -0.239 29.516 29.700 0.092 0.000 0.756 262 E HN 0.544 nan 8.360 nan 0.000 0.459 263 G N 1.611 110.429 108.800 0.031 0.000 2.442 263 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 263 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 263 G C 1.599 176.523 174.900 0.040 0.000 1.141 263 G CA 0.572 45.690 45.100 0.030 0.000 0.763 263 G HN 0.116 nan 8.290 nan 0.000 0.554 264 I N -0.297 120.242 120.570 -0.052 0.000 2.127 264 I HA -0.189 3.981 4.170 0.000 0.000 0.241 264 I C 2.467 178.613 176.117 0.049 0.000 1.075 264 I CA 1.112 62.357 61.300 -0.091 0.000 1.334 264 I CB -0.355 37.454 38.000 -0.319 0.000 1.040 264 I HN 0.053 nan 8.210 nan 0.000 0.405 265 F N 1.325 121.354 119.950 0.131 0.000 2.126 265 F HA -0.209 4.318 4.527 0.000 0.000 0.299 265 F C 2.536 178.532 175.800 0.326 0.000 1.096 265 F CA 1.629 59.765 58.000 0.227 0.000 1.255 265 F CB -0.535 38.581 39.000 0.195 0.000 0.997 265 F HN 0.128 nan 8.300 nan 0.000 0.479 266 E N -0.329 120.105 120.200 0.391 0.000 2.107 266 E HA -0.115 4.235 4.350 0.000 0.000 0.191 266 E C 2.402 179.150 176.600 0.247 0.000 0.982 266 E CA 0.933 57.492 56.400 0.264 0.000 0.809 266 E CB -0.382 29.408 29.700 0.151 0.000 0.756 266 E HN 0.351 nan 8.360 nan 0.000 0.459 267 A N 1.178 124.117 122.820 0.198 0.000 1.873 267 A HA -0.162 4.158 4.320 0.000 0.000 0.215 267 A C 2.408 180.116 177.584 0.207 0.000 1.186 267 A CA 1.848 53.977 52.037 0.153 0.000 0.616 267 A CB -1.005 18.049 19.000 0.091 0.000 0.823 267 A HN 0.170 nan 8.150 nan 0.000 0.442 268 T N -1.072 113.646 114.554 0.274 0.000 2.759 268 T HA -0.186 4.164 4.350 0.000 0.000 0.269 268 T C 1.870 176.867 174.700 0.495 0.000 1.042 268 T CA 1.542 63.857 62.100 0.359 0.000 1.140 268 T CB -0.445 68.657 68.868 0.390 0.000 0.864 268 T HN 0.646 nan 8.240 nan 0.000 0.455 269 H N 0.901 120.226 119.070 0.425 0.000 2.436 269 H HA 0.153 4.709 4.556 0.000 0.000 0.294 269 H C 2.548 177.944 175.328 0.114 0.000 1.048 269 H CA 1.056 57.182 56.048 0.131 0.000 1.353 269 H CB 0.036 29.687 29.762 -0.184 0.000 1.414 269 H HN 0.223 nan 8.280 nan 0.000 0.536 270 R N 0.109 120.741 120.500 0.220 0.000 2.115 270 R HA -0.098 4.242 4.340 0.000 0.000 0.230 270 R C 2.454 178.785 176.300 0.052 0.000 1.111 270 R CA 0.878 57.056 56.100 0.130 0.000 0.976 270 R CB -0.097 30.276 30.300 0.123 0.000 0.870 270 R HN 0.232 nan 8.270 nan 0.000 0.445 271 L N 0.546 121.806 121.223 0.063 0.000 2.017 271 L HA -0.131 4.209 4.340 0.000 0.000 0.208 271 L C 1.802 178.628 176.870 -0.073 0.000 1.073 271 L CA 1.780 56.631 54.840 0.019 0.000 0.745 271 L CB -0.114 41.983 42.059 0.063 0.000 0.894 271 L HN 0.186 nan 8.230 nan 0.000 0.432 272 I N -2.076 118.393 120.570 -0.168 0.000 2.703 272 I HA -0.138 4.032 4.170 0.000 0.000 0.259 272 I C 1.328 177.030 176.117 -0.692 0.000 1.151 272 I CA 0.860 61.887 61.300 -0.454 0.000 1.470 272 I CB -0.231 37.397 38.000 -0.619 0.000 1.112 272 I HN 0.262 nan 8.210 nan 0.000 0.437 273 Y N 0.904 121.049 120.300 -0.258 0.000 2.445 273 Y HA 0.456 5.006 4.550 0.000 0.000 0.247 273 Y C 1.376 177.205 175.900 -0.119 0.000 1.129 273 Y CA 0.239 58.191 58.100 -0.246 0.000 1.251 273 Y CB 0.120 38.300 38.460 -0.467 0.000 1.176 273 Y HN 0.196 nan 8.280 nan 0.000 0.522 274 G N 1.012 109.826 108.800 0.023 0.000 2.725 274 G HA2 0.007 3.967 3.960 0.000 0.000 0.220 274 G HA3 0.007 3.967 3.960 0.000 0.000 0.220 274 G C -0.060 174.885 174.900 0.076 0.000 1.357 274 G CA -0.834 44.290 45.100 0.041 0.000 0.866 274 G HN 0.598 nan 8.290 nan 0.000 0.548 275 A N -0.163 122.691 122.820 0.056 0.000 2.466 275 A HA 0.572 4.892 4.320 0.000 0.000 0.238 275 A C 0.889 178.507 177.584 0.056 0.000 1.074 275 A CA 1.374 53.444 52.037 0.054 0.000 0.774 275 A CB 0.011 19.032 19.000 0.035 0.000 1.015 275 A HN 1.510 nan 8.150 nan 0.000 0.498 276 K N 1.813 122.240 120.400 0.044 0.000 2.143 276 K HA 0.372 4.692 4.320 0.000 0.000 0.272 276 K C -0.390 176.215 176.600 0.008 0.000 1.001 276 K CA -0.873 55.429 56.287 0.025 0.000 0.915 276 K CB 0.686 33.187 32.500 0.002 0.000 1.047 276 K HN 0.567 nan 8.250 nan 0.000 0.458 277 D N 2.057 122.458 120.400 0.001 0.000 2.860 277 D HA -0.159 4.481 4.640 0.000 0.000 0.210 277 D C 0.293 176.589 176.300 -0.007 0.000 1.139 277 D CA 0.760 54.757 54.000 -0.005 0.000 0.821 277 D CB 0.517 41.309 40.800 -0.013 0.000 1.196 277 D HN 0.810 nan 8.370 nan 0.000 0.522 278 D N 0.172 120.569 120.400 -0.006 0.000 2.340 278 D HA -0.089 4.551 4.640 0.000 0.000 0.220 278 D C 1.472 177.765 176.300 -0.012 0.000 1.039 278 D CA 0.287 54.282 54.000 -0.007 0.000 0.866 278 D CB -0.249 40.549 40.800 -0.004 0.000 0.913 278 D HN 0.292 nan 8.370 nan 0.000 0.523 279 S N 1.013 116.705 115.700 -0.014 0.000 2.372 279 S HA -0.088 4.383 4.470 0.000 0.000 0.227 279 S C 2.167 176.753 174.600 -0.022 0.000 1.044 279 S CA 1.675 59.865 58.200 -0.017 0.000 1.050 279 S CB -1.094 62.096 63.200 -0.017 0.000 0.901 279 S HN 0.571 nan 8.310 nan 0.000 0.447 280 G N 1.052 109.835 108.800 -0.028 0.000 2.194 280 G HA2 -0.295 3.665 3.960 0.000 0.000 0.236 280 G HA3 -0.295 3.665 3.960 0.000 0.000 0.236 280 G C -0.021 174.848 174.900 -0.051 0.000 0.987 280 G CA 0.196 45.275 45.100 -0.036 0.000 0.635 280 G HN 0.966 nan 8.290 nan 0.000 0.520 281 Q N 1.034 120.805 119.800 -0.048 0.000 2.364 281 Q HA 0.377 4.717 4.340 0.000 0.000 0.267 281 Q C 0.544 176.489 176.000 -0.091 0.000 0.999 281 Q CA -0.303 55.465 55.803 -0.058 0.000 0.886 281 Q CB 0.638 29.356 28.738 -0.032 0.000 1.243 281 Q HN 0.481 nan 8.270 nan 0.000 0.415 282 R N 2.044 122.452 120.500 -0.153 0.000 2.679 282 R HA -0.075 4.265 4.340 0.000 0.000 0.268 282 R C -0.783 175.375 176.300 -0.236 0.000 1.044 282 R CA 0.397 56.301 56.100 -0.326 0.000 1.105 282 R CB 0.183 30.159 30.300 -0.540 0.000 0.989 282 R HN 0.829 nan 8.270 nan 0.000 0.447 283 Y N 0.887 121.150 120.300 -0.060 0.000 4.545 283 Y HA -0.210 4.340 4.550 0.000 0.000 0.244 283 Y C 0.530 176.356 175.900 -0.123 0.000 1.121 283 Y CA 0.097 58.152 58.100 -0.075 0.000 2.110 283 Y CB -2.163 36.272 38.460 -0.042 0.000 1.623 283 Y HN 0.615 nan 8.280 nan 0.000 0.711 284 L N -1.516 119.680 121.223 -0.045 0.000 2.446 284 L HA 0.407 4.747 4.340 0.000 0.000 0.219 284 L C 1.434 178.104 176.870 -0.333 0.000 1.116 284 L CA 0.918 55.684 54.840 -0.123 0.000 0.844 284 L CB 0.007 42.014 42.059 -0.087 0.000 0.970 284 L HN 0.363 nan 8.230 nan 0.000 0.457 285 A N -1.822 120.751 122.820 -0.412 0.000 2.530 285 A HA 0.542 4.862 4.320 0.000 0.000 0.288 285 A C -1.440 175.857 177.584 -0.477 0.000 1.172 285 A CA -0.611 50.875 52.037 -0.917 0.000 0.733 285 A CB 0.704 19.419 19.000 -0.475 0.000 1.320 285 A HN 0.004 nan 8.150 nan 0.000 0.419 286 W N 1.154 122.296 121.300 -0.263 0.000 2.137 286 W HA 0.464 5.124 4.660 0.000 0.000 0.344 286 W C 0.761 177.232 176.519 -0.080 0.000 1.286 286 W CA 0.425 57.739 57.345 -0.051 0.000 1.240 286 W CB 0.720 30.303 29.460 0.205 0.000 1.141 286 W HN 0.927 nan 8.180 nan 0.000 0.579 287 S N -0.716 114.961 115.700 -0.038 0.000 2.732 287 S HA 0.588 5.058 4.470 0.000 0.000 0.293 287 S C 0.866 175.197 174.600 -0.449 0.000 1.159 287 S CA -0.274 57.877 58.200 -0.082 0.000 0.847 287 S CB 1.299 64.540 63.200 0.070 0.000 1.169 287 S HN 0.590 nan 8.310 nan 0.000 0.501 288 G N -0.075 108.679 108.800 -0.076 0.000 2.562 288 G HA2 -0.240 3.720 3.960 0.000 0.000 0.223 288 G HA3 -0.240 3.720 3.960 0.000 0.000 0.223 288 G C 0.950 175.845 174.900 -0.008 0.000 1.102 288 G CA 1.366 46.500 45.100 0.057 0.000 0.742 288 G HN 0.832 nan 8.290 nan 0.000 0.587 289 H N -0.610 118.330 119.070 -0.216 0.000 2.622 289 H HA 0.303 4.859 4.556 0.000 0.000 0.269 289 H C 2.649 177.823 175.328 -0.258 0.000 0.977 289 H CA 0.344 56.298 56.048 -0.157 0.000 1.179 289 H CB 0.373 30.121 29.762 -0.023 0.000 1.458 289 H HN 0.250 nan 8.280 nan 0.000 0.531 290 S N 0.203 115.698 115.700 -0.341 0.000 2.380 290 S HA -0.268 4.202 4.470 0.000 0.000 0.229 290 S C 2.377 176.881 174.600 -0.160 0.000 1.043 290 S CA 1.292 59.334 58.200 -0.264 0.000 1.038 290 S CB -0.325 62.679 63.200 -0.326 0.000 0.872 290 S HN 0.602 nan 8.310 nan 0.000 0.456 291 A N 1.134 123.844 122.820 -0.183 0.000 1.968 291 A HA -0.005 4.315 4.320 0.000 0.000 0.217 291 A C 2.107 179.645 177.584 -0.077 0.000 1.169 291 A CA 1.125 53.205 52.037 0.071 0.000 0.638 291 A CB -0.403 18.671 19.000 0.123 0.000 0.812 291 A HN 0.386 nan 8.150 nan 0.000 0.446 292 R N -0.548 119.815 120.500 -0.228 0.000 2.070 292 R HA -0.089 4.251 4.340 0.000 0.000 0.233 292 R C 2.071 178.143 176.300 -0.379 0.000 1.137 292 R CA 1.726 57.642 56.100 -0.307 0.000 0.945 292 R CB -0.466 29.564 30.300 -0.449 0.000 0.845 292 R HN 0.319 nan 8.270 nan 0.000 0.430 293 V N 0.021 119.609 119.914 -0.544 0.000 2.287 293 V HA -0.224 3.896 4.120 0.000 0.000 0.248 293 V C 2.336 178.271 176.094 -0.266 0.000 1.053 293 V CA 2.208 64.110 62.300 -0.663 0.000 1.027 293 V CB -0.966 30.592 31.823 -0.442 0.000 0.646 293 V HN 0.673 nan 8.190 nan 0.000 0.447 294 G N -0.811 107.926 108.800 -0.104 0.000 2.418 294 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 294 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 294 G C 1.718 176.659 174.900 0.068 0.000 1.158 294 G CA 1.055 46.175 45.100 0.034 0.000 0.771 294 G HN 0.630 nan 8.290 nan 0.000 0.545 295 A N 0.969 123.769 122.820 -0.033 0.000 1.929 295 A HA 0.430 4.750 4.320 0.000 0.000 0.216 295 A C 2.789 180.305 177.584 -0.113 0.000 1.176 295 A CA 1.861 53.764 52.037 -0.223 0.000 0.628 295 A CB -0.665 17.974 19.000 -0.602 0.000 0.816 295 A HN 0.694 nan 8.150 nan 0.000 0.444 296 A N -0.020 122.762 122.820 -0.063 0.000 1.883 296 A HA -0.181 4.139 4.320 0.000 0.000 0.217 296 A C 2.274 179.866 177.584 0.014 0.000 1.186 296 A CA 1.569 53.624 52.037 0.029 0.000 0.624 296 A CB -0.495 18.555 19.000 0.084 0.000 0.822 296 A HN 0.508 nan 8.150 nan 0.000 0.444 297 R N -0.566 119.932 120.500 -0.002 0.000 2.073 297 R HA -0.128 4.212 4.340 0.000 0.000 0.234 297 R C 1.685 178.001 176.300 0.027 0.000 1.134 297 R CA 1.545 57.655 56.100 0.016 0.000 0.952 297 R CB -0.453 29.856 30.300 0.016 0.000 0.850 297 R HN 0.488 nan 8.270 nan 0.000 0.433 298 D N 0.369 120.794 120.400 0.041 0.000 2.144 298 D HA -0.166 4.474 4.640 0.000 0.000 0.199 298 D C 1.844 178.167 176.300 0.039 0.000 0.984 298 D CA 1.250 55.288 54.000 0.063 0.000 0.834 298 D CB -0.069 40.816 40.800 0.140 0.000 0.955 298 D HN 0.181 nan 8.370 nan 0.000 0.465 299 M N 0.221 119.830 119.600 0.015 0.000 2.159 299 M HA -0.128 4.352 4.480 0.000 0.000 0.263 299 M C 2.129 178.439 176.300 0.017 0.000 1.063 299 M CA 1.293 56.599 55.300 0.010 0.000 1.110 299 M CB 0.060 32.661 32.600 0.002 0.000 1.374 299 M HN -0.014 nan 8.290 nan 0.000 0.411 300 A N -0.179 122.652 122.820 0.018 0.000 1.873 300 A HA -0.173 4.147 4.320 0.000 0.000 0.215 300 A C 2.087 179.679 177.584 0.015 0.000 1.186 300 A CA 1.575 53.621 52.037 0.015 0.000 0.616 300 A CB -0.683 18.324 19.000 0.012 0.000 0.823 300 A HN 0.460 nan 8.150 nan 0.000 0.442 301 R N -0.392 120.119 120.500 0.019 0.000 2.193 301 R HA -0.068 4.272 4.340 0.000 0.000 0.229 301 R C 1.732 178.043 176.300 0.019 0.000 1.110 301 R CA 1.101 57.212 56.100 0.019 0.000 0.988 301 R CB -0.238 30.076 30.300 0.023 0.000 0.871 301 R HN 0.458 nan 8.270 nan 0.000 0.458 302 A N -0.715 122.118 122.820 0.021 0.000 2.275 302 A HA 0.247 4.567 4.320 0.000 0.000 0.212 302 A C 1.230 178.823 177.584 0.016 0.000 1.201 302 A CA 0.604 52.653 52.037 0.020 0.000 0.843 302 A CB 0.176 19.191 19.000 0.025 0.000 0.873 302 A HN 0.471 nan 8.150 nan 0.000 0.492 303 G N -0.994 107.815 108.800 0.013 0.000 2.132 303 G HA2 -0.192 3.768 3.960 0.000 0.000 0.234 303 G HA3 -0.192 3.768 3.960 0.000 0.000 0.234 303 G C 0.188 175.095 174.900 0.011 0.000 0.989 303 G CA 0.054 45.160 45.100 0.011 0.000 0.676 303 G HN 0.764 nan 8.290 nan 0.000 0.522 304 V N 1.569 121.491 119.914 0.013 0.000 2.763 304 V HA 0.403 4.523 4.120 0.000 0.000 0.306 304 V C 1.516 177.619 176.094 0.014 0.000 1.059 304 V CA 0.462 62.770 62.300 0.014 0.000 1.138 304 V CB 1.406 33.238 31.823 0.014 0.000 0.940 304 V HN 1.213 nan 8.190 nan 0.000 0.489 305 S N 4.565 120.274 115.700 0.015 0.000 2.498 305 S HA 0.130 4.600 4.470 0.000 0.000 0.281 305 S C 1.016 175.628 174.600 0.021 0.000 1.265 305 S CA -0.463 57.746 58.200 0.015 0.000 1.071 305 S CB 0.190 63.398 63.200 0.014 0.000 0.894 305 S HN 0.501 nan 8.310 nan 0.000 0.491 306 I N 4.568 125.148 120.570 0.016 0.000 2.227 306 I HA -0.132 4.038 4.170 0.000 0.000 0.250 306 I C -0.756 175.383 176.117 0.037 0.000 1.087 306 I CA 1.551 62.862 61.300 0.018 0.000 1.352 306 I CB -0.810 37.191 38.000 0.000 0.000 1.043 306 I HN 0.630 nan 8.210 nan 0.000 0.425 307 P HA -0.133 nan 4.420 nan 0.000 0.220 307 P C 1.481 178.808 177.300 0.046 0.000 1.152 307 P CA 1.370 64.493 63.100 0.039 0.000 0.812 307 P CB 0.028 31.743 31.700 0.025 0.000 0.792 308 E N -0.615 119.608 120.200 0.038 0.000 2.170 308 E HA -0.009 4.341 4.350 0.000 0.000 0.191 308 E C 2.083 178.713 176.600 0.051 0.000 0.981 308 E CA 0.313 56.733 56.400 0.033 0.000 0.830 308 E CB -0.289 29.424 29.700 0.020 0.000 0.775 308 E HN 0.152 nan 8.360 nan 0.000 0.470 309 I N 0.644 121.257 120.570 0.071 0.000 2.226 309 I HA -0.313 3.857 4.170 0.000 0.000 0.245 309 I C 2.365 178.619 176.117 0.228 0.000 1.100 309 I CA 1.119 62.491 61.300 0.120 0.000 1.374 309 I CB -0.162 37.902 38.000 0.106 0.000 1.057 309 I HN 0.218 nan 8.210 nan 0.000 0.413 310 M N -0.235 119.498 119.600 0.221 0.000 2.117 310 M HA -0.251 4.229 4.480 0.000 0.000 0.262 310 M C 2.368 178.776 176.300 0.179 0.000 1.065 310 M CA 1.730 57.225 55.300 0.325 0.000 1.114 310 M CB -0.405 32.325 32.600 0.216 0.000 1.361 310 M HN 0.163 nan 8.290 nan 0.000 0.408 311 Q N 0.868 120.720 119.800 0.086 0.000 2.096 311 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 311 Q C 1.933 177.912 176.000 -0.035 0.000 0.982 311 Q CA 2.438 58.252 55.803 0.018 0.000 0.850 311 Q CB -0.347 28.398 28.738 0.012 0.000 0.901 311 Q HN 0.466 nan 8.270 nan 0.000 0.422 312 A N -0.324 122.482 122.820 -0.022 0.000 1.902 312 A HA -0.030 4.290 4.320 0.000 0.000 0.217 312 A C 2.251 179.710 177.584 -0.208 0.000 1.181 312 A CA 1.599 53.585 52.037 -0.086 0.000 0.623 312 A CB -1.231 17.737 19.000 -0.053 0.000 0.818 312 A HN 0.562 nan 8.150 nan 0.000 0.443 313 G N -2.388 106.246 108.800 -0.276 0.000 2.712 313 G HA2 0.337 4.297 3.960 0.000 0.000 0.212 313 G HA3 0.337 4.297 3.960 0.000 0.000 0.212 313 G C 1.259 175.563 174.900 -0.993 0.000 1.142 313 G CA 0.682 45.196 45.100 -0.976 0.000 0.789 313 G HN 1.672 nan 8.290 nan 0.000 0.535 314 G N -1.406 107.118 108.800 -0.459 0.000 2.184 314 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 314 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 314 G C 0.677 175.441 174.900 -0.226 0.000 0.975 314 G CA 0.180 45.093 45.100 -0.310 0.000 0.642 314 G HN 0.271 nan 8.290 nan 0.000 0.536 315 W N 0.075 121.377 121.300 0.002 0.000 2.005 315 W HA 0.400 5.060 4.660 0.000 0.000 0.358 315 W C 1.672 178.191 176.519 -0.000 0.000 1.343 315 W CA 1.307 58.655 57.345 0.005 0.000 1.355 315 W CB -0.243 29.221 29.460 0.007 0.000 1.263 315 W HN 0.475 nan 8.180 nan 0.000 0.643 316 T N -3.268 111.443 114.554 0.262 0.000 3.009 316 T HA 0.072 4.422 4.350 0.000 0.000 0.267 316 T C 0.228 174.992 174.700 0.108 0.000 0.942 316 T CA -0.085 62.098 62.100 0.138 0.000 0.883 316 T CB 0.179 69.101 68.868 0.090 0.000 1.192 316 T HN 0.186 nan 8.240 nan 0.000 0.524 317 N N 0.426 119.196 118.700 0.117 0.000 2.786 317 N HA 0.607 5.348 4.740 0.000 0.000 0.315 317 N C 0.284 175.789 175.510 -0.008 0.000 1.359 317 N CA -0.424 52.647 53.050 0.035 0.000 0.846 317 N CB 1.457 39.945 38.487 0.002 0.000 1.117 317 N HN -0.025 nan 8.380 nan 0.000 0.541 318 V N 0.504 120.374 119.914 -0.074 0.000 3.544 318 V HA 0.246 4.366 4.120 0.000 0.000 0.298 318 V C -0.070 175.921 176.094 -0.172 0.000 1.580 318 V CA -0.221 62.013 62.300 -0.109 0.000 1.122 318 V CB 0.038 31.824 31.823 -0.062 0.000 0.951 318 V HN 0.448 nan 8.190 nan 0.000 0.448 319 N N 1.313 119.889 118.700 -0.207 0.000 2.436 319 N HA 0.124 4.864 4.740 0.000 0.000 0.178 319 N C 1.817 177.110 175.510 -0.363 0.000 1.026 319 N CA 1.018 53.931 53.050 -0.228 0.000 0.880 319 N CB -0.069 38.320 38.487 -0.164 0.000 1.061 319 N HN 0.415 nan 8.380 nan 0.000 0.434 320 I N 0.425 120.696 120.570 -0.497 0.000 2.127 320 I HA -0.202 3.968 4.170 0.000 0.000 0.241 320 I C 1.783 177.327 176.117 -0.955 0.000 1.075 320 I CA 1.189 62.014 61.300 -0.792 0.000 1.334 320 I CB -1.422 36.029 38.000 -0.915 0.000 1.040 320 I HN -0.118 nan 8.210 nan 0.000 0.405 321 V N 0.989 120.331 119.914 -0.953 0.000 2.214 321 V HA -0.336 3.784 4.120 0.000 0.000 0.247 321 V C 2.791 178.676 176.094 -0.348 0.000 1.051 321 V CA 2.115 64.006 62.300 -0.680 0.000 1.003 321 V CB -0.940 30.603 31.823 -0.467 0.000 0.635 321 V HN 0.328 nan 8.190 nan 0.000 0.447 322 M N 0.406 119.838 119.600 -0.279 0.000 2.113 322 M HA -0.228 4.252 4.480 0.000 0.000 0.255 322 M C 2.149 178.350 176.300 -0.165 0.000 1.073 322 M CA 1.776 56.970 55.300 -0.176 0.000 1.091 322 M CB -1.938 30.573 32.600 -0.149 0.000 1.309 322 M HN 0.510 nan 8.290 nan 0.000 0.407 323 N N -0.323 118.232 118.700 -0.241 0.000 2.058 323 N HA -0.184 4.556 4.740 0.000 0.000 0.191 323 N C 1.451 176.894 175.510 -0.111 0.000 1.037 323 N CA 1.281 54.209 53.050 -0.203 0.000 0.848 323 N CB -0.373 37.955 38.487 -0.265 0.000 1.021 323 N HN 0.321 nan 8.380 nan 0.000 0.422 324 Y N 0.483 120.690 120.300 -0.154 0.000 2.653 324 Y HA -0.173 4.377 4.550 0.000 0.000 0.271 324 Y C 1.191 177.042 175.900 -0.082 0.000 1.177 324 Y CA 0.542 58.571 58.100 -0.118 0.000 1.527 324 Y CB -0.382 37.993 38.460 -0.141 0.000 0.955 324 Y HN 0.144 nan 8.280 nan 0.000 0.612 325 I N -2.963 117.642 120.570 0.058 0.000 4.019 325 I HA 0.294 4.464 4.170 0.000 0.000 0.256 325 I C 0.967 177.087 176.117 0.006 0.000 0.623 325 I CA -1.074 60.242 61.300 0.028 0.000 2.918 325 I CB -0.590 37.419 38.000 0.014 0.000 1.494 325 I HN -0.326 nan 8.210 nan 0.000 0.528 326 R N 0.455 120.952 120.500 -0.006 0.000 3.672 326 R HA -0.206 4.134 4.340 0.000 0.000 0.560 326 R C -1.208 175.091 176.300 -0.003 0.000 0.241 326 R CA 1.058 57.152 56.100 -0.010 0.000 1.736 326 R CB -0.669 29.621 30.300 -0.016 0.000 0.986 326 R HN 0.829 nan 8.270 nan 0.000 0.574 334 A N 1.691 124.511 122.820 -0.001 0.000 1.826 334 A HA 0.206 4.526 4.320 0.000 0.000 0.214 334 A C 2.355 179.938 177.584 -0.001 0.000 1.212 334 A CA 2.436 54.473 52.037 -0.001 0.000 0.605 334 A CB -0.653 18.346 19.000 -0.001 0.000 0.861 334 A HN 1.392 nan 8.150 nan 0.000 0.447 335 M N 0.656 120.255 119.600 -0.002 0.000 2.327 335 M HA -0.168 4.312 4.480 0.000 0.000 0.258 335 M C 1.594 177.893 176.300 -0.002 0.000 1.079 335 M CA 1.934 57.232 55.300 -0.002 0.000 1.056 335 M CB -0.745 31.853 32.600 -0.003 0.000 1.387 335 M HN 0.213 nan 8.290 nan 0.000 0.423 336 V N -0.789 119.124 119.914 -0.002 0.000 2.244 336 V HA -0.261 3.859 4.120 0.000 0.000 0.244 336 V C 2.204 178.297 176.094 -0.001 0.000 1.042 336 V CA 2.049 64.349 62.300 -0.001 0.000 1.006 336 V CB -1.122 30.700 31.823 -0.001 0.000 0.641 336 V HN 0.383 nan 8.190 nan 0.000 0.446 337 R N -0.131 120.369 120.500 -0.001 0.000 2.312 337 R HA -0.306 4.034 4.340 0.000 0.000 0.233 337 R C 2.056 178.355 176.300 -0.000 0.000 1.097 337 R CA 2.687 58.787 56.100 -0.000 0.000 0.864 337 R CB -1.424 28.875 30.300 -0.000 0.000 0.987 337 R HN 0.460 nan 8.270 nan 0.000 0.405 338 L N -0.362 120.861 121.223 -0.001 0.000 1.956 338 L HA -0.245 4.095 4.340 0.000 0.000 0.216 338 L C 2.429 179.299 176.870 -0.001 0.000 1.073 338 L CA 1.898 56.738 54.840 -0.001 0.000 0.762 338 L CB -0.464 41.594 42.059 -0.001 0.000 0.889 338 L HN 0.233 nan 8.230 nan 0.000 0.433 339 L N -0.897 120.325 121.223 -0.001 0.000 2.042 339 L HA -0.246 4.094 4.340 0.000 0.000 0.210 339 L C 2.689 179.558 176.870 -0.001 0.000 1.076 339 L CA 1.171 56.010 54.840 -0.001 0.000 0.749 339 L CB -0.689 41.369 42.059 -0.001 0.000 0.893 339 L HN 0.338 nan 8.230 nan 0.000 0.432 340 E N -0.061 120.139 120.200 -0.001 0.000 2.136 340 E HA -0.239 4.111 4.350 0.000 0.000 0.208 340 E C 0.531 177.131 176.600 -0.000 0.000 1.035 340 E CA 1.058 57.458 56.400 -0.000 0.000 0.838 340 E CB -0.702 28.997 29.700 -0.000 0.000 0.748 340 E HN 0.503 nan 8.360 nan 0.000 0.459 341 D N 0.000 120.400 120.400 -0.000 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683