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 2a2a_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPFKQQKVED FYDIGEELGS GQFAIVKKCR EKSTGLEYAA KFIKKRQSRA DATA SEQUENCE SRRGVSREEI EREVSILRQV LHHNVITLHD VYENRTDVVL ILELVSGGEL DATA SEQUENCE FDFLAQKESL SEEEATSFIK QILDGVNYLH TKKIAHFDLK PENIMLLDKN DATA SEQUENCE IPIPHIKLID FGLAHEIEDG VEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANITS VSYDFDEEFF SHTSELAKDF DATA SEQUENCE IRKLLVKETR KRLTIQEALR HPWITPVDNQ QAMVRRESVV NLENFRKQYV DATA SEQUENCE RRR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.562 176.600 -0.063 0.000 1.382 2 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 2 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 3 P HA 0.201 nan 4.420 nan 0.000 0.271 3 P C -0.774 176.538 177.300 0.020 0.000 1.216 3 P CA 0.046 63.072 63.100 -0.123 0.000 0.776 3 P CB 0.149 31.784 31.700 -0.109 0.000 0.881 4 F N 1.025 120.900 119.950 -0.125 0.000 2.518 4 F HA 0.169 4.693 4.527 -0.005 0.000 0.359 4 F C 1.410 177.087 175.800 -0.206 0.000 1.118 4 F CA -0.635 57.270 58.000 -0.158 0.000 1.287 4 F CB -0.101 38.838 39.000 -0.102 0.000 1.132 4 F HN 0.130 nan 8.300 nan 0.000 0.587 5 K N 2.339 122.635 120.400 -0.174 0.000 2.368 5 K HA 0.080 4.397 4.320 -0.004 0.000 0.282 5 K C 0.593 177.116 176.600 -0.130 0.000 1.035 5 K CA -0.034 56.044 56.287 -0.348 0.000 0.973 5 K CB 0.604 32.518 32.500 -0.976 0.000 0.957 5 K HN 0.658 nan 8.250 nan 0.000 0.474 6 Q N 1.641 121.417 119.800 -0.041 0.000 2.360 6 Q HA -0.029 4.309 4.340 -0.004 0.000 0.202 6 Q C -0.262 175.813 176.000 0.124 0.000 0.915 6 Q CA 0.204 56.041 55.803 0.057 0.000 0.943 6 Q CB 0.546 29.306 28.738 0.038 0.000 1.064 6 Q HN 0.458 nan 8.270 nan 0.000 0.511 7 Q N 1.127 121.021 119.800 0.156 0.000 2.443 7 Q HA 0.125 4.463 4.340 -0.004 0.000 0.232 7 Q C -0.643 175.592 176.000 0.390 0.000 1.026 7 Q CA 0.278 56.257 55.803 0.292 0.000 0.924 7 Q CB 0.555 29.501 28.738 0.347 0.000 1.256 7 Q HN -0.050 nan 8.270 nan 0.000 0.519 8 K N 0.458 121.067 120.400 0.350 0.000 2.339 8 K HA 0.053 4.370 4.320 -0.004 0.000 0.286 8 K C 0.636 177.397 176.600 0.268 0.000 1.050 8 K CA -0.252 56.189 56.287 0.256 0.000 0.956 8 K CB 0.867 33.472 32.500 0.174 0.000 0.990 8 K HN 0.366 nan 8.250 nan 0.000 0.475 9 V N 3.649 123.613 119.914 0.084 0.000 2.407 9 V HA -0.234 3.883 4.120 -0.004 0.000 0.248 9 V C 2.179 178.337 176.094 0.107 0.000 1.055 9 V CA 2.119 64.310 62.300 -0.181 0.000 1.049 9 V CB -0.403 31.179 31.823 -0.402 0.000 0.662 9 V HN 0.941 nan 8.190 nan 0.000 0.455 10 E N -0.924 119.351 120.200 0.125 0.000 2.333 10 E HA -0.261 4.086 4.350 -0.004 0.000 0.198 10 E C 1.410 178.060 176.600 0.083 0.000 1.007 10 E CA 1.494 57.969 56.400 0.125 0.000 0.845 10 E CB -0.542 29.215 29.700 0.095 0.000 0.766 10 E HN 0.596 nan 8.360 nan 0.000 0.507 11 D N -0.128 120.319 120.400 0.078 0.000 2.269 11 D HA -0.031 4.607 4.640 -0.004 0.000 0.208 11 D C 0.938 177.025 176.300 -0.356 0.000 0.963 11 D CA 0.763 54.682 54.000 -0.135 0.000 0.864 11 D CB -0.162 40.513 40.800 -0.207 0.000 0.936 11 D HN 0.292 nan 8.370 nan 0.000 0.505 12 F N -1.630 118.327 119.950 0.012 0.000 2.724 12 F HA 0.222 4.746 4.527 -0.004 0.000 0.306 12 F C -0.029 175.589 175.800 -0.304 0.000 1.100 12 F CA -0.208 57.727 58.000 -0.108 0.000 1.255 12 F CB 0.489 39.450 39.000 -0.065 0.000 1.072 12 F HN -0.222 nan 8.300 nan 0.000 0.589 13 Y N 0.057 120.420 120.300 0.104 0.000 2.477 13 Y HA 0.343 4.890 4.550 -0.004 0.000 0.347 13 Y C -0.368 175.564 175.900 0.053 0.000 0.981 13 Y CA -1.695 56.450 58.100 0.074 0.000 1.033 13 Y CB 1.117 39.594 38.460 0.029 0.000 1.245 13 Y HN -0.240 nan 8.280 nan 0.000 0.455 14 D N 3.495 124.022 120.400 0.212 0.000 2.264 14 D HA 0.296 4.934 4.640 -0.004 0.000 0.250 14 D C -0.516 175.887 176.300 0.172 0.000 1.113 14 D CA 0.137 54.225 54.000 0.147 0.000 0.871 14 D CB 1.450 42.307 40.800 0.096 0.000 1.167 14 D HN 0.241 nan 8.370 nan 0.000 0.447 15 I N 1.998 122.648 120.570 0.134 0.000 2.378 15 I HA 0.366 4.534 4.170 -0.004 0.000 0.291 15 I C 1.051 177.220 176.117 0.086 0.000 0.992 15 I CA -0.451 60.927 61.300 0.129 0.000 1.154 15 I CB 1.109 39.191 38.000 0.137 0.000 1.315 15 I HN 0.343 nan 8.210 nan 0.000 0.448 16 G N 5.930 114.781 108.800 0.085 0.000 3.175 16 G HA2 0.360 4.318 3.960 -0.004 0.000 0.153 16 G HA3 0.360 4.318 3.960 -0.004 0.000 0.153 16 G C -0.251 174.676 174.900 0.045 0.000 1.216 16 G CA -0.336 44.799 45.100 0.058 0.000 0.943 16 G HN 0.625 nan 8.290 nan 0.000 0.611 17 E N 0.585 120.809 120.200 0.040 0.000 2.390 17 E HA 0.140 4.487 4.350 -0.004 0.000 0.261 17 E C -0.480 176.142 176.600 0.036 0.000 1.076 17 E CA -0.246 56.172 56.400 0.030 0.000 0.905 17 E CB 1.327 31.044 29.700 0.028 0.000 0.984 17 E HN 0.372 nan 8.360 nan 0.000 0.427 18 E N 1.472 121.687 120.200 0.024 0.000 2.414 18 E HA -0.024 4.324 4.350 -0.004 0.000 0.263 18 E C -0.074 176.548 176.600 0.037 0.000 1.000 18 E CA -0.191 56.227 56.400 0.029 0.000 0.914 18 E CB 0.603 30.311 29.700 0.013 0.000 0.948 18 E HN 0.450 nan 8.360 nan 0.000 0.444 19 L N 2.905 124.156 121.223 0.048 0.000 2.817 19 L HA 0.368 4.706 4.340 -0.004 0.000 0.248 19 L C 0.390 177.287 176.870 0.045 0.000 1.133 19 L CA 0.507 55.376 54.840 0.047 0.000 0.935 19 L CB 0.959 43.051 42.059 0.055 0.000 1.266 19 L HN 0.626 nan 8.230 nan 0.000 0.535 20 G N -1.169 107.658 108.800 0.045 0.000 2.402 20 G HA2 0.439 4.397 3.960 -0.004 0.000 0.301 20 G HA3 0.439 4.397 3.960 -0.004 0.000 0.301 20 G C -1.268 173.656 174.900 0.041 0.000 1.615 20 G CA -0.068 45.057 45.100 0.041 0.000 0.889 20 G HN -0.046 nan 8.290 nan 0.000 0.647 21 S N 0.204 115.921 115.700 0.028 0.000 2.413 21 S HA 0.671 5.138 4.470 -0.004 0.000 0.170 21 S C 0.648 175.249 174.600 0.001 0.000 1.294 21 S CA 0.208 58.420 58.200 0.019 0.000 1.201 21 S CB 0.860 64.064 63.200 0.006 0.000 1.328 21 S HN 1.673 nan 8.310 nan 0.000 0.418 22 G N 2.007 110.811 108.800 0.008 0.000 3.086 22 G HA2 0.351 4.309 3.960 -0.004 0.000 0.159 22 G HA3 0.351 4.309 3.960 -0.004 0.000 0.159 22 G C 0.649 175.507 174.900 -0.069 0.000 1.654 22 G CA 0.048 45.139 45.100 -0.014 0.000 1.078 22 G HN 0.500 nan 8.290 nan 0.000 0.558 23 Q N -0.362 119.394 119.800 -0.073 0.000 1.732 23 Q HA 0.097 4.434 4.340 -0.004 0.000 0.350 23 Q C 0.924 176.664 176.000 -0.433 0.000 0.976 23 Q CA 1.560 57.228 55.803 -0.224 0.000 0.895 23 Q CB -0.380 28.317 28.738 -0.069 0.000 0.934 23 Q HN 0.420 nan 8.270 nan 0.000 0.413 24 F N -0.248 119.727 119.950 0.042 0.000 2.848 24 F HA 0.641 5.163 4.527 -0.008 0.000 0.321 24 F C -0.562 175.270 175.800 0.054 0.000 1.281 24 F CA -0.457 57.569 58.000 0.043 0.000 1.209 24 F CB 0.617 39.641 39.000 0.041 0.000 1.152 24 F HN 0.032 nan 8.300 nan 0.000 0.521 25 A N 1.056 123.962 122.820 0.143 0.000 2.459 25 A HA 0.845 5.162 4.320 -0.004 0.000 0.296 25 A C -1.073 176.575 177.584 0.106 0.000 1.039 25 A CA -0.451 51.668 52.037 0.137 0.000 0.698 25 A CB 1.212 20.282 19.000 0.117 0.000 1.261 25 A HN 0.305 nan 8.150 nan 0.000 0.405 26 I N 2.047 122.705 120.570 0.147 0.000 2.465 26 I HA 0.497 4.665 4.170 -0.004 0.000 0.291 26 I C -0.785 175.459 176.117 0.211 0.000 1.014 26 I CA -1.091 60.284 61.300 0.125 0.000 1.093 26 I CB 2.226 40.259 38.000 0.056 0.000 1.267 26 I HN 0.334 nan 8.210 nan 0.000 0.431 27 V N 6.200 126.204 119.914 0.150 0.000 2.417 27 V HA 0.467 4.584 4.120 -0.004 0.000 0.291 27 V C -0.134 176.049 176.094 0.148 0.000 1.024 27 V CA -0.728 61.668 62.300 0.159 0.000 0.861 27 V CB 1.525 33.407 31.823 0.098 0.000 0.985 27 V HN 0.659 nan 8.190 nan 0.000 0.436 28 K N 3.005 123.525 120.400 0.200 0.000 2.385 28 K HA 0.537 4.854 4.320 -0.004 0.000 0.248 28 K C -0.687 175.990 176.600 0.127 0.000 0.955 28 K CA -1.046 55.335 56.287 0.156 0.000 0.816 28 K CB 2.899 35.512 32.500 0.187 0.000 1.250 28 K HN 0.533 nan 8.250 nan 0.000 0.434 29 K N 1.197 121.655 120.400 0.096 0.000 2.319 29 K HA 0.205 4.522 4.320 -0.004 0.000 0.265 29 K C -0.458 176.207 176.600 0.110 0.000 1.000 29 K CA -0.233 56.108 56.287 0.089 0.000 0.943 29 K CB 0.412 32.953 32.500 0.067 0.000 0.950 29 K HN 0.832 nan 8.250 nan 0.000 0.485 30 C N 1.067 120.444 119.300 0.128 0.000 3.318 30 C HA 0.714 5.172 4.460 -0.004 0.000 0.322 30 C C -1.341 173.805 174.990 0.261 0.000 1.398 30 C CA -1.241 57.887 59.018 0.183 0.000 1.339 30 C CB 1.524 29.341 27.740 0.129 0.000 1.668 30 C HN 1.019 nan 8.230 nan 0.000 0.462 31 R N 0.881 121.578 120.500 0.329 0.000 2.621 31 R HA 0.508 4.845 4.340 -0.004 0.000 0.284 31 R C -1.067 175.428 176.300 0.326 0.000 0.998 31 R CA -0.054 56.226 56.100 0.299 0.000 0.895 31 R CB 1.857 32.242 30.300 0.142 0.000 1.195 31 R HN 0.988 nan 8.270 nan 0.000 0.450 32 E N 3.237 123.587 120.200 0.251 0.000 2.223 32 E HA 0.079 4.426 4.350 -0.004 0.000 0.282 32 E C 0.240 176.799 176.600 -0.067 0.000 1.046 32 E CA -0.104 56.185 56.400 -0.184 0.000 0.857 32 E CB 1.042 30.699 29.700 -0.071 0.000 1.055 32 E HN 0.502 nan 8.360 nan 0.000 0.409 33 K N 1.745 122.076 120.400 -0.115 0.000 2.074 33 K HA -0.201 4.116 4.320 -0.004 0.000 0.209 33 K C 2.066 178.656 176.600 -0.016 0.000 1.048 33 K CA 1.842 58.104 56.287 -0.041 0.000 0.926 33 K CB -0.113 32.351 32.500 -0.060 0.000 0.713 33 K HN 0.564 nan 8.250 nan 0.000 0.444 34 S N 0.279 115.975 115.700 -0.007 0.000 2.399 34 S HA -0.139 4.329 4.470 -0.004 0.000 0.231 34 S C 2.034 176.654 174.600 0.033 0.000 1.022 34 S CA 1.685 59.901 58.200 0.026 0.000 0.983 34 S CB -0.496 62.741 63.200 0.061 0.000 0.803 34 S HN 0.454 nan 8.310 nan 0.000 0.480 35 T N -4.236 110.344 114.554 0.043 0.000 2.969 35 T HA 0.556 4.903 4.350 -0.004 0.000 0.250 35 T C 1.682 176.403 174.700 0.036 0.000 1.021 35 T CA 0.713 62.843 62.100 0.051 0.000 1.003 35 T CB 0.030 68.949 68.868 0.084 0.000 1.040 35 T HN 1.202 nan 8.240 nan 0.000 0.492 36 G N 1.289 110.110 108.800 0.036 0.000 2.179 36 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.260 36 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.260 36 G C -0.157 174.751 174.900 0.013 0.000 0.977 36 G CA 0.088 45.203 45.100 0.023 0.000 0.641 36 G HN 0.530 nan 8.290 nan 0.000 0.533 37 L N 1.557 122.791 121.223 0.018 0.000 2.397 37 L HA 0.464 4.801 4.340 -0.004 0.000 0.271 37 L C 0.839 177.622 176.870 -0.145 0.000 1.148 37 L CA -0.155 54.627 54.840 -0.097 0.000 0.825 37 L CB 0.780 42.763 42.059 -0.126 0.000 1.117 37 L HN 0.336 nan 8.230 nan 0.000 0.456 38 E N 2.661 122.677 120.200 -0.308 0.000 2.283 38 E HA 0.515 4.862 4.350 -0.004 0.000 0.271 38 E C -1.416 174.837 176.600 -0.578 0.000 1.031 38 E CA -0.355 55.903 56.400 -0.236 0.000 0.868 38 E CB 1.381 31.011 29.700 -0.117 0.000 1.094 38 E HN 0.365 nan 8.360 nan 0.000 0.401 39 Y N -0.846 119.483 120.300 0.049 0.000 2.705 39 Y HA 0.495 5.042 4.550 -0.004 0.000 0.332 39 Y C -0.739 175.166 175.900 0.009 0.000 1.221 39 Y CA -1.093 57.020 58.100 0.023 0.000 1.059 39 Y CB 1.528 40.013 38.460 0.041 0.000 1.298 39 Y HN 0.553 nan 8.280 nan 0.000 0.459 40 A N 0.774 123.703 122.820 0.181 0.000 2.318 40 A HA 0.846 5.164 4.320 -0.004 0.000 0.324 40 A C -1.004 176.584 177.584 0.006 0.000 1.170 40 A CA -0.373 51.716 52.037 0.086 0.000 0.810 40 A CB 0.358 19.402 19.000 0.075 0.000 1.198 40 A HN 0.901 nan 8.150 nan 0.000 0.484 41 A N 2.732 125.530 122.820 -0.037 0.000 2.253 41 A HA 0.569 4.887 4.320 -0.004 0.000 0.316 41 A C 0.032 177.524 177.584 -0.152 0.000 1.327 41 A CA -0.514 51.390 52.037 -0.222 0.000 0.917 41 A CB 0.182 18.990 19.000 -0.320 0.000 1.162 41 A HN 0.752 nan 8.150 nan 0.000 0.535 42 K N 3.331 123.606 120.400 -0.209 0.000 2.264 42 K HA 0.472 4.790 4.320 -0.004 0.000 0.277 42 K C -1.673 174.832 176.600 -0.157 0.000 1.067 42 K CA -0.224 56.020 56.287 -0.073 0.000 0.900 42 K CB 0.274 32.755 32.500 -0.032 0.000 1.124 42 K HN 0.519 nan 8.250 nan 0.000 0.469 43 F N 5.652 125.595 119.950 -0.013 0.000 2.385 43 F HA 0.383 4.907 4.527 -0.005 0.000 0.360 43 F C 0.163 175.975 175.800 0.021 0.000 1.122 43 F CA -0.623 57.373 58.000 -0.007 0.000 1.090 43 F CB 0.886 39.885 39.000 -0.002 0.000 1.150 43 F HN 0.269 nan 8.300 nan 0.000 0.472 44 I N 3.935 124.596 120.570 0.151 0.000 2.355 44 I HA 0.234 4.401 4.170 -0.004 0.000 0.288 44 I C -0.172 176.022 176.117 0.130 0.000 0.999 44 I CA -1.177 60.201 61.300 0.129 0.000 1.163 44 I CB 1.457 39.497 38.000 0.067 0.000 1.316 44 I HN 0.334 nan 8.210 nan 0.000 0.454 45 K N 6.714 127.205 120.400 0.152 0.000 2.416 45 K HA 0.141 4.459 4.320 -0.004 0.000 0.283 45 K C -0.379 176.249 176.600 0.047 0.000 1.037 45 K CA 0.157 56.511 56.287 0.111 0.000 0.995 45 K CB 0.379 32.962 32.500 0.139 0.000 0.938 45 K HN 0.344 nan 8.250 nan 0.000 0.475 46 K N 3.620 124.040 120.400 0.034 0.000 2.298 46 K HA 0.122 4.439 4.320 -0.004 0.000 0.280 46 K C 0.164 176.739 176.600 -0.041 0.000 1.032 46 K CA -0.470 55.821 56.287 0.005 0.000 0.958 46 K CB 0.934 33.452 32.500 0.030 0.000 0.978 46 K HN 0.513 nan 8.250 nan 0.000 0.472 47 R N 1.678 122.131 120.500 -0.079 0.000 2.643 47 R HA -0.059 4.279 4.340 -0.004 0.000 0.270 47 R C 0.677 176.945 176.300 -0.054 0.000 1.061 47 R CA 0.322 56.358 56.100 -0.106 0.000 1.107 47 R CB 0.568 30.797 30.300 -0.119 0.000 0.999 47 R HN 0.600 nan 8.270 nan 0.000 0.460 48 Q N 0.670 120.440 119.800 -0.050 0.000 2.378 48 Q HA 0.107 4.445 4.340 -0.004 0.000 0.216 48 Q C -0.229 175.756 176.000 -0.024 0.000 0.892 48 Q CA 0.434 56.221 55.803 -0.026 0.000 0.931 48 Q CB 0.984 29.711 28.738 -0.018 0.000 1.086 48 Q HN 0.703 nan 8.270 nan 0.000 0.528 49 S N -1.570 114.110 115.700 -0.033 0.000 2.558 49 S HA 0.396 4.863 4.470 -0.004 0.000 0.277 49 S C 0.111 174.692 174.600 -0.031 0.000 1.143 49 S CA -0.851 57.334 58.200 -0.025 0.000 0.865 49 S CB 1.375 64.565 63.200 -0.018 0.000 1.102 49 S HN 0.065 nan 8.310 nan 0.000 0.454 50 R N 0.876 121.363 120.500 -0.022 0.000 2.139 50 R HA -0.060 4.278 4.340 -0.004 0.000 0.243 50 R C 1.182 177.469 176.300 -0.022 0.000 1.145 50 R CA 1.711 57.798 56.100 -0.020 0.000 0.976 50 R CB -0.390 29.904 30.300 -0.010 0.000 0.866 50 R HN 0.799 nan 8.270 nan 0.000 0.449 51 A N 0.897 123.705 122.820 -0.019 0.000 3.154 51 A HA 0.293 4.610 4.320 -0.004 0.000 0.310 51 A C -0.473 177.098 177.584 -0.021 0.000 1.093 51 A CA -0.444 51.583 52.037 -0.017 0.000 1.006 51 A CB 0.582 19.577 19.000 -0.009 0.000 1.084 51 A HN -0.001 nan 8.150 nan 0.000 0.549 52 S N 0.408 116.086 115.700 -0.037 0.000 2.548 52 S HA 0.189 4.656 4.470 -0.004 0.000 0.277 52 S C 1.454 176.028 174.600 -0.044 0.000 1.315 52 S CA -0.642 57.533 58.200 -0.042 0.000 1.050 52 S CB 0.890 64.050 63.200 -0.066 0.000 0.918 52 S HN 0.668 nan 8.310 nan 0.000 0.497 53 R N 1.451 121.943 120.500 -0.014 0.000 2.096 53 R HA -0.110 4.228 4.340 -0.004 0.000 0.240 53 R C 0.969 177.279 176.300 0.016 0.000 1.139 53 R CA 1.248 57.361 56.100 0.020 0.000 0.952 53 R CB -0.156 30.171 30.300 0.044 0.000 0.854 53 R HN 0.646 nan 8.270 nan 0.000 0.436 54 R N -0.222 120.248 120.500 -0.050 0.000 2.939 54 R HA 0.593 4.930 4.340 -0.004 0.000 0.254 54 R C -0.037 175.945 176.300 -0.529 0.000 1.123 54 R CA 0.066 56.043 56.100 -0.204 0.000 1.020 54 R CB 1.249 31.649 30.300 0.166 0.000 1.206 54 R HN 0.193 nan 8.270 nan 0.000 0.491 55 G N -0.483 107.645 108.800 -1.120 0.000 2.655 55 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.680 55 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.680 55 G C -1.546 172.899 174.900 -0.760 0.000 1.302 55 G CA -0.403 44.284 45.100 -0.689 0.000 0.872 55 G HN 0.541 nan 8.290 nan 0.000 0.540 56 V N 0.802 120.535 119.914 -0.302 0.000 2.604 56 V HA 0.708 4.826 4.120 -0.004 0.000 0.305 56 V C 1.076 177.127 176.094 -0.072 0.000 1.043 56 V CA 0.037 62.249 62.300 -0.147 0.000 0.888 56 V CB 1.558 33.380 31.823 -0.003 0.000 0.995 56 V HN 1.872 nan 8.190 nan 0.000 0.429 57 S N 4.043 119.715 115.700 -0.046 0.000 2.569 57 S HA 0.124 4.591 4.470 -0.004 0.000 0.274 57 S C 1.029 175.636 174.600 0.012 0.000 1.353 57 S CA 0.007 58.198 58.200 -0.016 0.000 1.023 57 S CB 0.852 64.051 63.200 -0.002 0.000 0.876 57 S HN 0.682 nan 8.310 nan 0.000 0.540 58 R N 1.041 121.551 120.500 0.017 0.000 2.092 58 R HA -0.043 4.294 4.340 -0.004 0.000 0.231 58 R C 2.280 178.603 176.300 0.038 0.000 1.119 58 R CA 2.065 58.187 56.100 0.036 0.000 0.970 58 R CB -1.075 29.238 30.300 0.021 0.000 0.864 58 R HN 0.957 nan 8.270 nan 0.000 0.440 59 E N 0.230 120.445 120.200 0.024 0.000 2.070 59 E HA -0.250 4.097 4.350 -0.004 0.000 0.197 59 E C 1.515 178.133 176.600 0.031 0.000 1.004 59 E CA 1.883 58.297 56.400 0.023 0.000 0.805 59 E CB 0.005 29.721 29.700 0.028 0.000 0.744 59 E HN 0.501 nan 8.360 nan 0.000 0.451 60 E N 0.001 120.225 120.200 0.039 0.000 2.072 60 E HA -0.139 4.208 4.350 -0.004 0.000 0.190 60 E C 2.226 178.855 176.600 0.048 0.000 0.982 60 E CA 0.972 57.399 56.400 0.044 0.000 0.803 60 E CB -0.030 29.699 29.700 0.049 0.000 0.755 60 E HN 0.352 nan 8.360 nan 0.000 0.453 61 I N 1.463 122.069 120.570 0.060 0.000 2.142 61 I HA -0.282 3.886 4.170 -0.004 0.000 0.240 61 I C 2.252 178.432 176.117 0.105 0.000 1.078 61 I CA 1.341 62.685 61.300 0.074 0.000 1.343 61 I CB -0.274 37.781 38.000 0.092 0.000 1.046 61 I HN 0.090 nan 8.210 nan 0.000 0.405 62 E N 0.321 120.598 120.200 0.129 0.000 2.118 62 E HA -0.273 4.075 4.350 -0.004 0.000 0.195 62 E C 2.278 178.915 176.600 0.062 0.000 0.992 62 E CA 0.987 57.469 56.400 0.136 0.000 0.804 62 E CB -0.159 29.578 29.700 0.061 0.000 0.741 62 E HN 0.369 nan 8.360 nan 0.000 0.458 63 R N 1.141 121.654 120.500 0.022 0.000 2.062 63 R HA -0.182 4.155 4.340 -0.004 0.000 0.231 63 R C 2.321 178.619 176.300 -0.003 0.000 1.136 63 R CA 1.701 57.787 56.100 -0.023 0.000 0.948 63 R CB -0.076 30.194 30.300 -0.050 0.000 0.845 63 R HN 0.130 nan 8.270 nan 0.000 0.430 64 E N -0.227 119.987 120.200 0.023 0.000 2.058 64 E HA -0.180 4.168 4.350 -0.004 0.000 0.194 64 E C 1.842 178.444 176.600 0.004 0.000 0.997 64 E CA 1.696 58.117 56.400 0.035 0.000 0.801 64 E CB 0.087 29.815 29.700 0.047 0.000 0.746 64 E HN 0.215 nan 8.360 nan 0.000 0.450 65 V N 0.523 120.442 119.914 0.008 0.000 2.343 65 V HA -0.247 3.870 4.120 -0.004 0.000 0.247 65 V C 2.501 178.596 176.094 0.001 0.000 1.051 65 V CA 1.831 64.128 62.300 -0.005 0.000 1.036 65 V CB -0.639 31.212 31.823 0.046 0.000 0.654 65 V HN 0.327 nan 8.190 nan 0.000 0.451 66 S N -0.301 115.409 115.700 0.016 0.000 2.359 66 S HA -0.192 4.275 4.470 -0.004 0.000 0.224 66 S C 1.929 176.506 174.600 -0.039 0.000 1.035 66 S CA 1.962 60.156 58.200 -0.010 0.000 1.018 66 S CB -0.364 62.821 63.200 -0.025 0.000 0.876 66 S HN 0.507 nan 8.310 nan 0.000 0.448 67 I N 1.020 121.563 120.570 -0.045 0.000 2.202 67 I HA -0.166 4.002 4.170 -0.004 0.000 0.242 67 I C 2.259 178.298 176.117 -0.130 0.000 1.091 67 I CA 1.081 62.346 61.300 -0.058 0.000 1.368 67 I CB -0.354 37.647 38.000 0.002 0.000 1.058 67 I HN 0.301 nan 8.210 nan 0.000 0.410 68 L N 0.156 121.276 121.223 -0.172 0.000 2.079 68 L HA -0.223 4.115 4.340 -0.004 0.000 0.210 68 L C 2.661 179.448 176.870 -0.140 0.000 1.081 68 L CA 1.419 56.114 54.840 -0.241 0.000 0.752 68 L CB -0.559 41.380 42.059 -0.201 0.000 0.896 68 L HN 0.162 nan 8.230 nan 0.000 0.433 69 R N -0.471 119.980 120.500 -0.083 0.000 2.193 69 R HA -0.158 4.179 4.340 -0.004 0.000 0.229 69 R C 2.164 178.446 176.300 -0.030 0.000 1.110 69 R CA 1.031 57.102 56.100 -0.048 0.000 0.988 69 R CB -0.125 30.158 30.300 -0.029 0.000 0.871 69 R HN 0.518 nan 8.270 nan 0.000 0.458 70 Q N 0.012 119.791 119.800 -0.034 0.000 2.354 70 Q HA 0.022 4.359 4.340 -0.004 0.000 0.203 70 Q C 0.271 176.304 176.000 0.054 0.000 0.933 70 Q CA 0.419 56.219 55.803 -0.005 0.000 0.901 70 Q CB 0.769 29.491 28.738 -0.026 0.000 1.007 70 Q HN 0.148 nan 8.270 nan 0.000 0.495 71 V N -0.431 119.506 119.914 0.039 0.000 2.370 71 V HA 0.560 4.678 4.120 -0.004 0.000 0.279 71 V C -0.762 175.392 176.094 0.100 0.000 1.029 71 V CA -0.923 61.485 62.300 0.180 0.000 0.870 71 V CB 1.287 33.162 31.823 0.085 0.000 0.984 71 V HN 0.015 nan 8.190 nan 0.000 0.451 72 L N 5.701 127.006 121.223 0.136 0.000 2.485 72 L HA 0.680 5.018 4.340 -0.004 0.000 0.260 72 L C -0.901 175.835 176.870 -0.223 0.000 0.998 72 L CA 0.140 54.968 54.840 -0.019 0.000 0.883 72 L CB 0.861 42.945 42.059 0.040 0.000 1.196 72 L HN 1.040 nan 8.230 nan 0.000 0.443 73 H N 2.350 121.169 119.070 -0.419 0.000 3.046 73 H HA 0.290 4.843 4.556 -0.004 0.000 0.363 73 H C -0.012 175.134 175.328 -0.305 0.000 1.203 73 H CA -0.283 55.428 56.048 -0.562 0.000 1.169 73 H CB 1.571 30.641 29.762 -1.153 0.000 1.851 73 H HN 0.790 nan 8.280 nan 0.000 0.546 74 H N 2.619 121.354 119.070 -0.558 0.000 2.521 74 H HA -0.003 4.551 4.556 -0.004 0.000 0.286 74 H C -0.228 175.053 175.328 -0.078 0.000 1.034 74 H CA 0.972 56.842 56.048 -0.296 0.000 1.278 74 H CB -0.033 29.506 29.762 -0.371 0.000 1.386 74 H HN 0.419 nan 8.280 nan 0.000 0.567 75 N N 0.331 118.968 118.700 -0.104 0.000 2.238 75 N HA 0.218 4.956 4.740 -0.004 0.000 0.222 75 N C -1.031 174.536 175.510 0.094 0.000 1.133 75 N CA -0.148 52.937 53.050 0.058 0.000 0.854 75 N CB 1.397 39.913 38.487 0.048 0.000 1.041 75 N HN -0.022 nan 8.380 nan 0.000 0.510 76 V N 1.210 121.179 119.914 0.092 0.000 2.638 76 V HA 0.308 4.425 4.120 -0.004 0.000 0.306 76 V C 0.078 176.218 176.094 0.077 0.000 1.052 76 V CA -1.123 61.247 62.300 0.116 0.000 0.885 76 V CB 2.428 34.304 31.823 0.087 0.000 0.999 76 V HN 0.140 nan 8.190 nan 0.000 0.424 77 I N 3.260 123.903 120.570 0.121 0.000 2.872 77 I HA 0.089 4.256 4.170 -0.004 0.000 0.291 77 I C 0.300 176.416 176.117 -0.002 0.000 1.216 77 I CA 1.048 62.393 61.300 0.075 0.000 1.424 77 I CB 0.923 38.997 38.000 0.123 0.000 1.351 77 I HN 0.732 nan 8.210 nan 0.000 0.592 78 T N 8.241 122.807 114.554 0.020 0.000 2.779 78 T HA 0.355 4.702 4.350 -0.004 0.000 0.280 78 T C -0.445 174.275 174.700 0.033 0.000 0.987 78 T CA -0.451 61.656 62.100 0.011 0.000 0.966 78 T CB 1.261 70.151 68.868 0.037 0.000 0.933 78 T HN 0.397 nan 8.240 nan 0.000 0.442 79 L N 3.162 124.383 121.223 -0.004 0.000 2.380 79 L HA 0.347 4.684 4.340 -0.004 0.000 0.273 79 L C 1.077 177.982 176.870 0.059 0.000 1.138 79 L CA 0.303 55.143 54.840 -0.000 0.000 0.832 79 L CB 0.690 42.714 42.059 -0.059 0.000 1.124 79 L HN 0.751 nan 8.230 nan 0.000 0.454 80 H N 2.189 121.211 119.070 -0.080 0.000 2.406 80 H HA 0.357 4.910 4.556 -0.004 0.000 0.304 80 H C -0.324 174.929 175.328 -0.125 0.000 1.042 80 H CA 0.862 56.835 56.048 -0.125 0.000 1.360 80 H CB 0.584 30.147 29.762 -0.331 0.000 1.448 80 H HN 0.727 nan 8.280 nan 0.000 0.553 81 D N -1.111 119.139 120.400 -0.250 0.000 2.671 81 D HA 0.330 4.967 4.640 -0.004 0.000 0.273 81 D C -1.596 174.585 176.300 -0.198 0.000 1.264 81 D CA -0.379 53.444 54.000 -0.296 0.000 0.788 81 D CB 2.110 42.705 40.800 -0.342 0.000 1.324 81 D HN -0.014 nan 8.370 nan 0.000 0.424 82 V N 1.758 121.521 119.914 -0.251 0.000 2.686 82 V HA 0.518 4.635 4.120 -0.004 0.000 0.306 82 V C -1.205 174.695 176.094 -0.323 0.000 1.065 82 V CA -0.664 61.457 62.300 -0.298 0.000 0.894 82 V CB 1.660 33.171 31.823 -0.521 0.000 1.004 82 V HN 0.458 nan 8.190 nan 0.000 0.424 83 Y N 1.658 121.786 120.300 -0.287 0.000 2.485 83 Y HA 0.707 5.254 4.550 -0.005 0.000 0.345 83 Y C 0.079 175.900 175.900 -0.132 0.000 0.998 83 Y CA -0.812 57.194 58.100 -0.157 0.000 1.059 83 Y CB 2.166 40.548 38.460 -0.129 0.000 1.234 83 Y HN 0.704 nan 8.280 nan 0.000 0.461 84 E N 2.042 122.327 120.200 0.142 0.000 2.272 84 E HA 0.421 4.768 4.350 -0.004 0.000 0.269 84 E C -1.486 175.201 176.600 0.145 0.000 0.877 84 E CA -0.761 55.723 56.400 0.140 0.000 0.755 84 E CB 1.399 31.236 29.700 0.230 0.000 1.192 84 E HN 0.799 nan 8.360 nan 0.000 0.422 85 N N 1.332 120.109 118.700 0.128 0.000 3.091 85 N HA 0.307 5.044 4.740 -0.004 0.000 0.329 85 N C 0.323 175.890 175.510 0.095 0.000 1.430 85 N CA -0.637 52.483 53.050 0.116 0.000 0.755 85 N CB 0.332 38.894 38.487 0.125 0.000 1.626 85 N HN 0.372 nan 8.380 nan 0.000 0.614 86 R N -1.489 119.059 120.500 0.080 0.000 2.152 86 R HA 0.002 4.340 4.340 -0.004 0.000 0.232 86 R C 1.398 177.735 176.300 0.062 0.000 1.117 86 R CA 2.178 58.316 56.100 0.063 0.000 0.981 86 R CB -1.971 28.359 30.300 0.050 0.000 0.870 86 R HN 0.828 nan 8.270 nan 0.000 0.451 87 T N -4.121 110.477 114.554 0.072 0.000 3.000 87 T HA 0.198 4.546 4.350 -0.004 0.000 0.248 87 T C 0.112 174.862 174.700 0.084 0.000 1.034 87 T CA -0.187 61.955 62.100 0.069 0.000 1.060 87 T CB 0.243 69.150 68.868 0.065 0.000 0.983 87 T HN 0.037 nan 8.240 nan 0.000 0.482 88 D N 0.568 121.032 120.400 0.108 0.000 2.581 88 D HA 0.553 5.191 4.640 -0.004 0.000 0.232 88 D C -1.320 175.033 176.300 0.088 0.000 1.143 88 D CA -0.471 53.601 54.000 0.120 0.000 0.881 88 D CB 3.095 44.019 40.800 0.207 0.000 1.500 88 D HN 0.013 nan 8.370 nan 0.000 0.458 89 V N 1.224 121.164 119.914 0.043 0.000 2.435 89 V HA 0.357 4.475 4.120 -0.004 0.000 0.290 89 V C -0.025 175.991 176.094 -0.130 0.000 1.030 89 V CA -0.657 61.611 62.300 -0.052 0.000 0.881 89 V CB 1.757 33.525 31.823 -0.091 0.000 0.983 89 V HN 0.290 nan 8.190 nan 0.000 0.445 90 V N 6.330 126.115 119.914 -0.216 0.000 2.378 90 V HA 0.434 4.551 4.120 -0.004 0.000 0.288 90 V C -0.516 175.373 176.094 -0.341 0.000 1.016 90 V CA -0.615 61.455 62.300 -0.384 0.000 0.840 90 V CB 1.462 32.944 31.823 -0.569 0.000 0.994 90 V HN 0.563 nan 8.190 nan 0.000 0.431 91 L N 6.178 127.205 121.223 -0.326 0.000 2.264 91 L HA 0.467 4.805 4.340 -0.004 0.000 0.289 91 L C -0.035 176.685 176.870 -0.250 0.000 1.044 91 L CA -0.082 54.607 54.840 -0.252 0.000 0.807 91 L CB 1.163 43.114 42.059 -0.180 0.000 1.192 91 L HN 0.394 nan 8.230 nan 0.000 0.425 92 I N 5.545 125.983 120.570 -0.220 0.000 2.301 92 I HA 0.313 4.480 4.170 -0.004 0.000 0.292 92 I C 0.060 176.138 176.117 -0.065 0.000 1.046 92 I CA -0.126 61.049 61.300 -0.208 0.000 1.282 92 I CB 0.360 38.200 38.000 -0.266 0.000 1.409 92 I HN 0.445 nan 8.210 nan 0.000 0.484 93 L N 4.415 125.644 121.223 0.010 0.000 2.319 93 L HA 0.427 4.764 4.340 -0.004 0.000 0.267 93 L C 0.741 177.742 176.870 0.219 0.000 1.011 93 L CA -0.906 53.984 54.840 0.083 0.000 0.818 93 L CB 1.640 43.728 42.059 0.049 0.000 1.316 93 L HN 0.527 nan 8.230 nan 0.000 0.432 94 E N 1.448 121.767 120.200 0.198 0.000 2.608 94 E HA -0.049 4.298 4.350 -0.004 0.000 0.259 94 E C -0.897 175.769 176.600 0.111 0.000 0.951 94 E CA -0.437 56.065 56.400 0.171 0.000 0.945 94 E CB 0.717 30.478 29.700 0.101 0.000 0.916 94 E HN 0.285 nan 8.360 nan 0.000 0.477 95 L N 6.206 127.461 121.223 0.053 0.000 2.315 95 L HA 0.182 4.520 4.340 -0.004 0.000 0.283 95 L C -1.121 175.758 176.870 0.015 0.000 1.089 95 L CA -0.131 54.724 54.840 0.025 0.000 0.833 95 L CB 1.132 43.174 42.059 -0.027 0.000 1.170 95 L HN 0.319 nan 8.230 nan 0.000 0.442 96 V N 5.371 125.305 119.914 0.034 0.000 2.304 96 V HA 0.335 4.452 4.120 -0.004 0.000 0.278 96 V C 0.675 176.785 176.094 0.027 0.000 1.018 96 V CA -0.138 62.181 62.300 0.032 0.000 0.814 96 V CB 0.857 32.710 31.823 0.049 0.000 1.021 96 V HN 0.916 nan 8.190 nan 0.000 0.440 97 S N 2.960 118.669 115.700 0.015 0.000 2.539 97 S HA 0.129 4.596 4.470 -0.004 0.000 0.221 97 S C 1.806 176.414 174.600 0.013 0.000 0.987 97 S CA 0.471 58.680 58.200 0.015 0.000 0.929 97 S CB 0.833 64.036 63.200 0.006 0.000 0.832 97 S HN 0.903 nan 8.310 nan 0.000 0.492 98 G N 1.304 110.107 108.800 0.004 0.000 2.985 98 G HA2 0.477 4.435 3.960 -0.004 0.000 0.209 98 G HA3 0.477 4.435 3.960 -0.004 0.000 0.209 98 G C 0.775 175.681 174.900 0.010 0.000 1.165 98 G CA 0.173 45.267 45.100 -0.009 0.000 0.776 98 G HN 0.741 nan 8.290 nan 0.000 0.541 99 G N -0.090 108.728 108.800 0.029 0.000 2.760 99 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.246 99 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.246 99 G C -0.368 174.561 174.900 0.049 0.000 1.359 99 G CA -0.560 44.571 45.100 0.051 0.000 0.861 99 G HN 0.437 nan 8.290 nan 0.000 0.541 100 E N -0.303 119.941 120.200 0.073 0.000 2.373 100 E HA 0.303 4.651 4.350 -0.004 0.000 0.267 100 E C 1.544 178.205 176.600 0.103 0.000 1.032 100 E CA -0.280 56.162 56.400 0.070 0.000 0.889 100 E CB 1.291 31.041 29.700 0.084 0.000 0.984 100 E HN 0.595 nan 8.360 nan 0.000 0.425 101 L N 3.615 124.887 121.223 0.081 0.000 2.013 101 L HA -0.220 4.117 4.340 -0.004 0.000 0.212 101 L C 1.594 178.628 176.870 0.274 0.000 1.073 101 L CA 1.880 56.784 54.840 0.108 0.000 0.753 101 L CB -0.369 41.751 42.059 0.101 0.000 0.890 101 L HN 0.583 nan 8.230 nan 0.000 0.432 102 F N 0.433 120.429 119.950 0.078 0.000 2.216 102 F HA -0.173 4.352 4.527 -0.004 0.000 0.300 102 F C 2.329 178.148 175.800 0.033 0.000 1.085 102 F CA 1.193 59.303 58.000 0.183 0.000 1.326 102 F CB -1.069 38.091 39.000 0.267 0.000 1.027 102 F HN 0.259 nan 8.300 nan 0.000 0.497 103 D N -0.744 119.775 120.400 0.198 0.000 2.144 103 D HA -0.205 4.432 4.640 -0.004 0.000 0.200 103 D C 2.217 178.521 176.300 0.007 0.000 0.978 103 D CA 0.910 54.929 54.000 0.032 0.000 0.833 103 D CB -0.791 40.125 40.800 0.194 0.000 0.961 103 D HN 0.289 nan 8.370 nan 0.000 0.470 104 F N 1.277 121.186 119.950 -0.069 0.000 2.134 104 F HA -0.132 4.392 4.527 -0.005 0.000 0.299 104 F C 2.081 177.778 175.800 -0.173 0.000 1.097 104 F CA 1.091 59.025 58.000 -0.111 0.000 1.264 104 F CB -0.064 38.858 39.000 -0.131 0.000 1.001 104 F HN -0.127 nan 8.300 nan 0.000 0.479 105 L N 0.047 121.141 121.223 -0.214 0.000 2.131 105 L HA -0.169 4.169 4.340 -0.004 0.000 0.210 105 L C 2.729 179.348 176.870 -0.419 0.000 1.092 105 L CA 0.977 55.540 54.840 -0.461 0.000 0.759 105 L CB -1.152 40.534 42.059 -0.621 0.000 0.903 105 L HN 0.243 nan 8.230 nan 0.000 0.435 106 A N -0.626 122.050 122.820 -0.240 0.000 2.121 106 A HA -0.128 4.189 4.320 -0.004 0.000 0.218 106 A C 1.912 179.378 177.584 -0.197 0.000 1.154 106 A CA 0.950 52.862 52.037 -0.207 0.000 0.679 106 A CB -0.136 18.358 19.000 -0.844 0.000 0.795 106 A HN 0.443 nan 8.150 nan 0.000 0.458 107 Q N 0.142 119.790 119.800 -0.253 0.000 2.247 107 Q HA 0.190 4.528 4.340 -0.004 0.000 0.204 107 Q C -0.237 175.614 176.000 -0.247 0.000 0.872 107 Q CA 0.190 55.878 55.803 -0.192 0.000 0.951 107 Q CB 0.146 28.793 28.738 -0.151 0.000 1.099 107 Q HN 0.562 nan 8.270 nan 0.000 0.501 108 K N 1.512 121.718 120.400 -0.322 0.000 2.154 108 K HA 0.055 4.372 4.320 -0.004 0.000 0.264 108 K C 1.230 177.722 176.600 -0.179 0.000 1.008 108 K CA -0.075 56.035 56.287 -0.294 0.000 0.937 108 K CB 0.844 33.134 32.500 -0.350 0.000 1.002 108 K HN 0.147 nan 8.250 nan 0.000 0.469 109 E N 0.202 120.318 120.200 -0.141 0.000 2.140 109 E HA 0.016 4.363 4.350 -0.004 0.000 0.191 109 E C 0.046 176.585 176.600 -0.102 0.000 0.973 109 E CA 0.401 56.741 56.400 -0.100 0.000 0.829 109 E CB 0.388 30.043 29.700 -0.075 0.000 0.781 109 E HN 0.186 nan 8.360 nan 0.000 0.466 110 S N -0.055 115.579 115.700 -0.111 0.000 2.618 110 S HA 0.613 5.080 4.470 -0.004 0.000 0.277 110 S C -1.743 172.786 174.600 -0.119 0.000 1.138 110 S CA -0.787 57.348 58.200 -0.108 0.000 0.844 110 S CB 2.130 65.280 63.200 -0.082 0.000 1.127 110 S HN 0.210 nan 8.310 nan 0.000 0.474 111 L N 2.725 123.878 121.223 -0.117 0.000 2.596 111 L HA 0.543 4.881 4.340 -0.004 0.000 0.265 111 L C -0.270 176.558 176.870 -0.069 0.000 0.962 111 L CA -0.060 54.721 54.840 -0.098 0.000 0.891 111 L CB 1.602 43.566 42.059 -0.157 0.000 1.248 111 L HN 0.742 nan 8.230 nan 0.000 0.410 112 S N 2.181 117.858 115.700 -0.038 0.000 2.652 112 S HA 0.407 4.875 4.470 -0.004 0.000 0.270 112 S C 0.762 175.364 174.600 0.004 0.000 1.243 112 S CA -0.265 57.923 58.200 -0.019 0.000 0.999 112 S CB 1.177 64.363 63.200 -0.024 0.000 0.973 112 S HN 0.733 nan 8.310 nan 0.000 0.544 113 E N 0.457 120.686 120.200 0.049 0.000 2.153 113 E HA -0.188 4.160 4.350 -0.004 0.000 0.194 113 E C 1.878 178.424 176.600 -0.089 0.000 0.988 113 E CA 1.215 57.676 56.400 0.101 0.000 0.811 113 E CB -0.118 29.770 29.700 0.312 0.000 0.746 113 E HN 0.894 nan 8.360 nan 0.000 0.466 114 E N 1.281 121.421 120.200 -0.099 0.000 2.058 114 E HA -0.260 4.088 4.350 -0.004 0.000 0.194 114 E C 1.745 178.237 176.600 -0.181 0.000 0.997 114 E CA 1.310 57.607 56.400 -0.172 0.000 0.801 114 E CB 0.088 29.719 29.700 -0.114 0.000 0.746 114 E HN 0.271 nan 8.360 nan 0.000 0.450 115 E N 0.078 120.211 120.200 -0.111 0.000 2.077 115 E HA -0.196 4.151 4.350 -0.004 0.000 0.193 115 E C 2.053 178.621 176.600 -0.053 0.000 0.989 115 E CA 0.940 57.281 56.400 -0.099 0.000 0.800 115 E CB -0.157 29.544 29.700 0.002 0.000 0.746 115 E HN 0.380 nan 8.360 nan 0.000 0.452 116 A N 1.249 124.074 122.820 0.008 0.000 1.902 116 A HA -0.203 4.114 4.320 -0.004 0.000 0.217 116 A C 2.474 180.029 177.584 -0.048 0.000 1.181 116 A CA 2.152 54.249 52.037 0.100 0.000 0.623 116 A CB -1.174 17.889 19.000 0.104 0.000 0.818 116 A HN 0.418 nan 8.150 nan 0.000 0.443 117 T N -2.889 111.456 114.554 -0.347 0.000 2.881 117 T HA -0.095 4.253 4.350 -0.004 0.000 0.270 117 T C 1.855 176.367 174.700 -0.313 0.000 1.068 117 T CA 1.782 63.562 62.100 -0.533 0.000 1.131 117 T CB -0.526 67.807 68.868 -0.892 0.000 0.871 117 T HN 0.256 nan 8.240 nan 0.000 0.479 118 S N 0.656 116.171 115.700 -0.308 0.000 2.447 118 S HA 0.171 4.638 4.470 -0.004 0.000 0.233 118 S C 1.286 175.642 174.600 -0.406 0.000 1.006 118 S CA 0.659 58.641 58.200 -0.363 0.000 0.957 118 S CB -0.473 62.456 63.200 -0.451 0.000 0.773 118 S HN 0.627 nan 8.310 nan 0.000 0.507 119 F N 0.931 120.865 119.950 -0.027 0.000 2.262 119 F HA 0.227 4.751 4.527 -0.004 0.000 0.292 119 F C 1.967 177.787 175.800 0.034 0.000 1.081 119 F CA 0.343 58.358 58.000 0.026 0.000 1.355 119 F CB -0.346 38.691 39.000 0.062 0.000 1.069 119 F HN 0.104 nan 8.300 nan 0.000 0.506 120 I N 0.463 121.136 120.570 0.173 0.000 2.286 120 I HA -0.318 3.849 4.170 -0.004 0.000 0.248 120 I C 2.420 178.586 176.117 0.082 0.000 1.115 120 I CA 1.458 62.842 61.300 0.141 0.000 1.392 120 I CB -0.404 37.663 38.000 0.112 0.000 1.065 120 I HN 0.088 nan 8.210 nan 0.000 0.418 121 K N 0.827 121.225 120.400 -0.004 0.000 2.097 121 K HA -0.214 4.103 4.320 -0.004 0.000 0.206 121 K C 2.144 178.773 176.600 0.048 0.000 1.049 121 K CA 1.308 57.596 56.287 0.001 0.000 0.933 121 K CB 0.016 32.482 32.500 -0.057 0.000 0.717 121 K HN 0.353 nan 8.250 nan 0.000 0.442 122 Q N 0.297 120.136 119.800 0.065 0.000 2.096 122 Q HA -0.183 4.154 4.340 -0.004 0.000 0.204 122 Q C 2.143 178.195 176.000 0.086 0.000 0.982 122 Q CA 1.850 57.713 55.803 0.100 0.000 0.850 122 Q CB -0.192 28.628 28.738 0.136 0.000 0.901 122 Q HN 0.391 nan 8.270 nan 0.000 0.422 123 I N 0.674 121.299 120.570 0.093 0.000 2.179 123 I HA -0.308 3.859 4.170 -0.004 0.000 0.242 123 I C 2.237 178.369 176.117 0.024 0.000 1.088 123 I CA 1.153 62.487 61.300 0.056 0.000 1.357 123 I CB -0.326 37.724 38.000 0.084 0.000 1.051 123 I HN 0.195 nan 8.210 nan 0.000 0.409 124 L N 0.201 121.459 121.223 0.058 0.000 2.079 124 L HA -0.242 4.095 4.340 -0.004 0.000 0.210 124 L C 2.171 179.046 176.870 0.008 0.000 1.081 124 L CA 1.216 56.083 54.840 0.046 0.000 0.752 124 L CB -0.800 41.320 42.059 0.101 0.000 0.896 124 L HN 0.293 nan 8.230 nan 0.000 0.433 125 D N 0.241 120.660 120.400 0.031 0.000 2.097 125 D HA -0.136 4.502 4.640 -0.004 0.000 0.195 125 D C 2.135 178.358 176.300 -0.127 0.000 0.989 125 D CA 1.552 55.572 54.000 0.033 0.000 0.827 125 D CB -0.417 40.463 40.800 0.133 0.000 0.966 125 D HN 0.326 nan 8.370 nan 0.000 0.456 126 G N 0.746 109.453 108.800 -0.155 0.000 2.446 126 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.217 126 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.217 126 G C 1.852 176.643 174.900 -0.181 0.000 1.168 126 G CA 0.956 45.888 45.100 -0.281 0.000 0.771 126 G HN 0.259 nan 8.290 nan 0.000 0.551 127 V N 1.439 121.258 119.914 -0.158 0.000 2.515 127 V HA -0.196 3.921 4.120 -0.004 0.000 0.250 127 V C 2.562 178.464 176.094 -0.322 0.000 1.058 127 V CA 1.785 63.924 62.300 -0.269 0.000 1.064 127 V CB -0.480 31.149 31.823 -0.324 0.000 0.675 127 V HN 0.564 nan 8.190 nan 0.000 0.461 128 N N -0.242 118.357 118.700 -0.169 0.000 2.084 128 N HA -0.264 4.473 4.740 -0.004 0.000 0.190 128 N C 2.097 177.596 175.510 -0.018 0.000 1.030 128 N CA 1.914 54.923 53.050 -0.067 0.000 0.849 128 N CB -0.207 38.284 38.487 0.007 0.000 1.012 128 N HN 0.579 nan 8.380 nan 0.000 0.423 129 Y N 1.793 121.979 120.300 -0.191 0.000 2.165 129 Y HA -0.160 4.388 4.550 -0.004 0.000 0.286 129 Y C 2.295 178.154 175.900 -0.068 0.000 1.155 129 Y CA 1.528 59.524 58.100 -0.172 0.000 1.164 129 Y CB -0.388 37.799 38.460 -0.455 0.000 0.978 129 Y HN 0.058 nan 8.280 nan 0.000 0.513 130 L N -0.910 120.301 121.223 -0.020 0.000 2.017 130 L HA -0.267 4.070 4.340 -0.004 0.000 0.208 130 L C 2.465 179.376 176.870 0.069 0.000 1.073 130 L CA 1.817 56.670 54.840 0.022 0.000 0.745 130 L CB -0.911 41.254 42.059 0.176 0.000 0.894 130 L HN 0.361 nan 8.230 nan 0.000 0.432 131 H N -1.054 117.980 119.070 -0.060 0.000 2.421 131 H HA -0.130 4.423 4.556 -0.004 0.000 0.298 131 H C 2.229 177.515 175.328 -0.069 0.000 1.087 131 H CA 1.272 57.289 56.048 -0.052 0.000 1.330 131 H CB 0.127 29.877 29.762 -0.021 0.000 1.388 131 H HN 0.309 nan 8.280 nan 0.000 0.526 132 T N 0.764 115.335 114.554 0.028 0.000 2.867 132 T HA -0.082 4.266 4.350 -0.004 0.000 0.268 132 T C 1.549 176.200 174.700 -0.083 0.000 1.057 132 T CA 1.075 63.155 62.100 -0.033 0.000 1.136 132 T CB -0.025 68.807 68.868 -0.059 0.000 0.874 132 T HN 0.338 nan 8.240 nan 0.000 0.466 133 K N 0.778 121.093 120.400 -0.140 0.000 2.476 133 K HA 0.185 4.502 4.320 -0.004 0.000 0.196 133 K C 0.326 176.878 176.600 -0.080 0.000 1.025 133 K CA -0.018 56.186 56.287 -0.139 0.000 1.138 133 K CB 0.189 32.552 32.500 -0.228 0.000 0.860 133 K HN 0.201 nan 8.250 nan 0.000 0.515 134 K N 0.709 121.076 120.400 -0.055 0.000 3.069 134 K HA -0.192 4.126 4.320 -0.004 0.000 0.267 134 K C -0.630 175.936 176.600 -0.057 0.000 1.082 134 K CA 0.612 56.864 56.287 -0.059 0.000 0.782 134 K CB -1.635 30.835 32.500 -0.050 0.000 1.230 134 K HN 0.285 nan 8.250 nan 0.000 0.488 135 I N 1.220 121.776 120.570 -0.023 0.000 2.312 135 I HA 0.252 4.420 4.170 -0.004 0.000 0.290 135 I C 0.708 176.833 176.117 0.013 0.000 1.008 135 I CA -0.531 60.773 61.300 0.007 0.000 1.226 135 I CB 1.365 39.406 38.000 0.068 0.000 1.371 135 I HN 0.139 nan 8.210 nan 0.000 0.468 136 A N 5.527 128.253 122.820 -0.157 0.000 2.366 136 A HA 0.163 4.480 4.320 -0.004 0.000 0.272 136 A C 1.009 178.443 177.584 -0.251 0.000 1.135 136 A CA -0.252 51.551 52.037 -0.389 0.000 0.804 136 A CB 0.183 18.497 19.000 -1.145 0.000 1.064 136 A HN 0.862 nan 8.150 nan 0.000 0.499 137 H N 2.243 121.191 119.070 -0.203 0.000 2.333 137 H HA -0.122 4.431 4.556 -0.004 0.000 0.302 137 H C 0.130 175.429 175.328 -0.048 0.000 1.075 137 H CA 2.313 58.242 56.048 -0.198 0.000 1.348 137 H CB -0.067 29.546 29.762 -0.248 0.000 1.393 137 H HN 0.819 nan 8.280 nan 0.000 0.509 138 F N -0.396 119.687 119.950 0.222 0.000 2.748 138 F HA -0.222 4.304 4.527 -0.002 0.000 0.370 138 F C 0.298 176.254 175.800 0.261 0.000 0.620 138 F CA 1.306 59.447 58.000 0.236 0.000 1.233 138 F CB -1.624 37.432 39.000 0.093 0.000 1.708 138 F HN 0.318 nan 8.300 nan 0.000 0.298 139 D N 0.631 121.323 120.400 0.486 0.000 2.940 139 D HA 0.328 4.965 4.640 -0.004 0.000 0.366 139 D C -0.269 176.181 176.300 0.249 0.000 1.446 139 D CA -0.002 54.200 54.000 0.337 0.000 0.780 139 D CB 0.044 40.950 40.800 0.178 0.000 1.206 139 D HN 0.111 nan 8.370 nan 0.000 0.454 140 L N 2.036 123.340 121.223 0.136 0.000 2.369 140 L HA 0.319 4.656 4.340 -0.004 0.000 0.279 140 L C 0.457 177.213 176.870 -0.191 0.000 1.108 140 L CA 0.318 55.069 54.840 -0.149 0.000 0.852 140 L CB 0.230 42.209 42.059 -0.134 0.000 1.169 140 L HN 0.089 nan 8.230 nan 0.000 0.452 141 K N 2.307 122.484 120.400 -0.371 0.000 2.607 141 K HA 0.429 4.747 4.320 -0.004 0.000 0.287 141 K C -2.821 173.435 176.600 -0.573 0.000 0.996 141 K CA -1.540 54.277 56.287 -0.783 0.000 0.876 141 K CB 1.359 33.207 32.500 -1.087 0.000 1.496 141 K HN -0.135 nan 8.250 nan 0.000 0.415 142 P HA -0.276 nan 4.420 nan 0.000 0.216 142 P C 0.793 177.846 177.300 -0.412 0.000 1.150 142 P CA 1.691 64.381 63.100 -0.684 0.000 0.843 142 P CB 0.076 31.183 31.700 -0.990 0.000 0.787 143 E N -1.145 118.885 120.200 -0.283 0.000 2.409 143 E HA -0.130 4.217 4.350 -0.004 0.000 0.198 143 E C 0.805 177.346 176.600 -0.098 0.000 1.024 143 E CA 0.795 57.112 56.400 -0.139 0.000 0.861 143 E CB -0.722 28.933 29.700 -0.075 0.000 0.788 143 E HN 0.203 nan 8.360 nan 0.000 0.521 144 N N 0.641 119.263 118.700 -0.131 0.000 2.270 144 N HA 0.202 4.940 4.740 -0.004 0.000 0.198 144 N C -0.408 175.053 175.510 -0.083 0.000 1.117 144 N CA 0.191 53.198 53.050 -0.072 0.000 0.845 144 N CB 0.589 39.043 38.487 -0.055 0.000 0.980 144 N HN 0.255 nan 8.380 nan 0.000 0.486 145 I N 1.464 121.967 120.570 -0.112 0.000 2.347 145 I HA 0.240 4.408 4.170 -0.004 0.000 0.283 145 I C -0.134 175.965 176.117 -0.029 0.000 1.058 145 I CA -0.169 61.086 61.300 -0.074 0.000 1.202 145 I CB 0.479 38.418 38.000 -0.102 0.000 1.386 145 I HN -0.264 nan 8.210 nan 0.000 0.475 146 M N 5.837 125.441 119.600 0.007 0.000 2.706 146 M HA 0.594 5.072 4.480 -0.004 0.000 0.304 146 M C -0.452 175.862 176.300 0.024 0.000 1.217 146 M CA -0.684 54.628 55.300 0.020 0.000 0.922 146 M CB 2.104 34.725 32.600 0.035 0.000 1.637 146 M HN 0.321 nan 8.290 nan 0.000 0.492 147 L N 1.269 122.495 121.223 0.005 0.000 2.329 147 L HA 0.392 4.729 4.340 -0.004 0.000 0.279 147 L C 1.157 178.021 176.870 -0.010 0.000 1.014 147 L CA -0.549 54.277 54.840 -0.023 0.000 0.814 147 L CB 1.807 43.798 42.059 -0.114 0.000 1.257 147 L HN 0.656 nan 8.230 nan 0.000 0.424 148 L N 0.712 121.940 121.223 0.008 0.000 2.027 148 L HA -0.029 4.308 4.340 -0.004 0.000 0.206 148 L C 0.230 177.083 176.870 -0.029 0.000 1.074 148 L CA 1.395 56.242 54.840 0.011 0.000 0.745 148 L CB -0.023 42.072 42.059 0.060 0.000 0.898 148 L HN 0.659 nan 8.230 nan 0.000 0.433 149 D N -1.554 118.797 120.400 -0.083 0.000 2.591 149 D HA 0.119 4.756 4.640 -0.004 0.000 0.222 149 D C 0.151 176.346 176.300 -0.174 0.000 1.360 149 D CA -0.332 53.609 54.000 -0.098 0.000 0.967 149 D CB 1.193 41.946 40.800 -0.078 0.000 1.456 149 D HN -0.147 nan 8.370 nan 0.000 0.588 150 K N 1.425 121.746 120.400 -0.131 0.000 2.362 150 K HA 0.035 4.353 4.320 -0.004 0.000 0.200 150 K C 0.856 177.424 176.600 -0.054 0.000 1.046 150 K CA 0.612 56.812 56.287 -0.146 0.000 0.952 150 K CB 0.227 32.758 32.500 0.052 0.000 0.753 150 K HN 0.263 nan 8.250 nan 0.000 0.466 151 N N 1.210 119.885 118.700 -0.042 0.000 2.276 151 N HA 0.096 4.834 4.740 -0.004 0.000 0.212 151 N C 0.001 175.495 175.510 -0.026 0.000 1.127 151 N CA 0.138 53.189 53.050 0.002 0.000 0.834 151 N CB 0.251 38.742 38.487 0.007 0.000 1.014 151 N HN 0.306 nan 8.380 nan 0.000 0.491 152 I N -3.200 117.319 120.570 -0.085 0.000 2.676 152 I HA 0.468 4.636 4.170 -0.004 0.000 0.309 152 I C -1.651 174.438 176.117 -0.048 0.000 0.990 152 I CA -2.130 59.115 61.300 -0.092 0.000 1.168 152 I CB 1.275 39.165 38.000 -0.184 0.000 1.343 152 I HN -0.344 nan 8.210 nan 0.000 0.482 153 P HA -0.050 nan 4.420 nan 0.000 0.214 153 P C 0.124 177.471 177.300 0.078 0.000 1.163 153 P CA 1.517 64.641 63.100 0.039 0.000 0.889 153 P CB 0.060 31.764 31.700 0.007 0.000 0.790 154 I N -1.228 119.333 120.570 -0.013 0.000 2.537 154 I HA 0.290 4.458 4.170 -0.004 0.000 0.276 154 I C -2.532 173.526 176.117 -0.098 0.000 1.063 154 I CA -2.652 58.646 61.300 -0.003 0.000 1.144 154 I CB 1.693 39.615 38.000 -0.130 0.000 1.252 154 I HN -0.232 nan 8.210 nan 0.000 0.480 155 P HA 0.011 nan 4.420 nan 0.000 0.267 155 P C -0.811 176.451 177.300 -0.063 0.000 1.201 155 P CA 0.318 63.245 63.100 -0.289 0.000 0.775 155 P CB 0.286 31.658 31.700 -0.547 0.000 0.854 156 H N 0.619 119.688 119.070 -0.002 0.000 2.517 156 H HA 0.375 4.929 4.556 -0.004 0.000 0.317 156 H C 0.198 175.556 175.328 0.049 0.000 1.080 156 H CA -0.807 55.263 56.048 0.037 0.000 1.301 156 H CB 0.553 30.325 29.762 0.016 0.000 1.425 156 H HN 0.278 nan 8.280 nan 0.000 0.471 157 I N 3.670 124.371 120.570 0.218 0.000 2.428 157 I HA 0.123 4.291 4.170 -0.004 0.000 0.289 157 I C -0.045 176.143 176.117 0.118 0.000 1.019 157 I CA -0.314 61.075 61.300 0.148 0.000 1.351 157 I CB 0.603 38.701 38.000 0.164 0.000 1.412 157 I HN 0.406 nan 8.210 nan 0.000 0.513 158 K N 7.484 127.939 120.400 0.091 0.000 2.463 158 K HA 0.476 4.794 4.320 -0.004 0.000 0.255 158 K C -0.975 175.677 176.600 0.087 0.000 0.942 158 K CA -0.680 55.661 56.287 0.091 0.000 0.814 158 K CB 2.077 34.630 32.500 0.089 0.000 1.122 158 K HN 0.501 nan 8.250 nan 0.000 0.425 159 L N 5.451 126.736 121.223 0.102 0.000 2.410 159 L HA 0.361 4.699 4.340 -0.004 0.000 0.273 159 L C 0.818 177.846 176.870 0.263 0.000 1.144 159 L CA -0.318 54.581 54.840 0.099 0.000 0.863 159 L CB -0.132 41.959 42.059 0.053 0.000 1.140 159 L HN 0.545 nan 8.230 nan 0.000 0.463 160 I N -0.971 119.728 120.570 0.216 0.000 3.264 160 I HA 0.646 4.813 4.170 -0.004 0.000 0.309 160 I C -0.540 175.759 176.117 0.303 0.000 1.099 160 I CA -0.814 60.669 61.300 0.305 0.000 0.989 160 I CB 1.840 39.943 38.000 0.171 0.000 1.250 160 I HN 0.495 nan 8.210 nan 0.000 0.478 161 D N 1.230 121.812 120.400 0.303 0.000 3.515 161 D HA -0.206 4.432 4.640 -0.004 0.000 0.247 161 D C -0.762 175.496 176.300 -0.070 0.000 1.084 161 D CA 0.573 54.666 54.000 0.155 0.000 1.030 161 D CB -0.864 39.991 40.800 0.092 0.000 0.946 161 D HN 0.561 nan 8.370 nan 0.000 0.420 162 F N 0.234 120.138 119.950 -0.077 0.000 2.701 162 F HA 0.359 4.884 4.527 -0.004 0.000 0.295 162 F C 2.243 177.967 175.800 -0.126 0.000 1.165 162 F CA 0.331 58.221 58.000 -0.183 0.000 1.399 162 F CB 0.414 39.358 39.000 -0.093 0.000 0.996 162 F HN 0.350 nan 8.300 nan 0.000 0.513 163 G N -0.273 108.528 108.800 0.003 0.000 2.471 163 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.219 163 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.219 163 G C 1.401 176.294 174.900 -0.012 0.000 1.125 163 G CA 0.494 45.609 45.100 0.024 0.000 0.775 163 G HN 0.414 nan 8.290 nan 0.000 0.548 164 L N 0.221 121.398 121.223 -0.077 0.000 2.766 164 L HA 0.400 4.737 4.340 -0.004 0.000 0.242 164 L C 1.501 178.349 176.870 -0.038 0.000 1.136 164 L CA -0.474 54.297 54.840 -0.115 0.000 0.933 164 L CB 0.248 42.225 42.059 -0.137 0.000 1.241 164 L HN 0.166 nan 8.230 nan 0.000 0.522 165 A N -0.131 122.663 122.820 -0.043 0.000 2.466 165 A HA 0.254 4.571 4.320 -0.004 0.000 0.238 165 A C -0.702 176.965 177.584 0.138 0.000 1.074 165 A CA 0.488 52.548 52.037 0.039 0.000 0.774 165 A CB -0.019 19.029 19.000 0.081 0.000 1.015 165 A HN 0.432 nan 8.150 nan 0.000 0.498 166 H N -0.280 118.809 119.070 0.031 0.000 3.029 166 H HA 0.349 4.902 4.556 -0.004 0.000 0.358 166 H C -0.881 174.386 175.328 -0.102 0.000 1.129 166 H CA -0.509 55.492 56.048 -0.080 0.000 1.230 166 H CB 1.152 30.795 29.762 -0.198 0.000 1.827 166 H HN 0.762 nan 8.280 nan 0.000 0.530 167 E N 4.265 124.308 120.200 -0.261 0.000 2.324 167 E HA 0.108 4.456 4.350 -0.004 0.000 0.271 167 E C -0.161 176.434 176.600 -0.009 0.000 1.028 167 E CA -0.306 56.012 56.400 -0.137 0.000 0.890 167 E CB 0.922 30.517 29.700 -0.174 0.000 1.004 167 E HN 0.294 nan 8.360 nan 0.000 0.431 168 I N 4.135 124.712 120.570 0.012 0.000 2.297 168 I HA 0.064 4.232 4.170 -0.004 0.000 0.291 168 I C 0.378 176.511 176.117 0.027 0.000 1.033 168 I CA -0.289 61.045 61.300 0.057 0.000 1.253 168 I CB 0.418 38.430 38.000 0.020 0.000 1.396 168 I HN 0.446 nan 8.210 nan 0.000 0.476 169 E N 4.920 125.148 120.200 0.047 0.000 2.174 169 E HA 0.271 4.618 4.350 -0.004 0.000 0.282 169 E C -0.928 175.692 176.600 0.033 0.000 0.992 169 E CA -0.907 55.509 56.400 0.027 0.000 0.803 169 E CB 1.222 30.939 29.700 0.029 0.000 1.090 169 E HN 0.339 nan 8.360 nan 0.000 0.396 170 D N 1.577 121.988 120.400 0.018 0.000 2.488 170 D HA 0.138 4.775 4.640 -0.004 0.000 0.238 170 D C 1.332 177.645 176.300 0.021 0.000 1.138 170 D CA 1.402 55.412 54.000 0.018 0.000 0.873 170 D CB 0.671 41.476 40.800 0.009 0.000 1.183 170 D HN 0.793 nan 8.370 nan 0.000 0.458 171 G N 1.045 109.859 108.800 0.023 0.000 2.189 171 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.267 171 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.267 171 G C 0.187 175.104 174.900 0.029 0.000 0.975 171 G CA 0.352 45.465 45.100 0.021 0.000 0.644 171 G HN 0.510 nan 8.290 nan 0.000 0.537 172 V N 1.056 120.997 119.914 0.044 0.000 2.378 172 V HA 0.465 4.582 4.120 -0.004 0.000 0.288 172 V C 0.418 176.563 176.094 0.084 0.000 1.016 172 V CA -0.789 61.546 62.300 0.059 0.000 0.840 172 V CB 1.719 33.583 31.823 0.068 0.000 0.994 172 V HN 0.421 nan 8.190 nan 0.000 0.431 173 E N 3.994 124.233 120.200 0.065 0.000 2.344 173 E HA 0.244 4.592 4.350 -0.004 0.000 0.270 173 E C -1.504 175.167 176.600 0.119 0.000 1.021 173 E CA -0.393 56.042 56.400 0.057 0.000 0.887 173 E CB 0.741 30.436 29.700 -0.009 0.000 0.997 173 E HN 0.492 nan 8.360 nan 0.000 0.429 174 F N 5.137 125.055 119.950 -0.052 0.000 2.460 174 F HA 0.437 4.962 4.527 -0.004 0.000 0.341 174 F C -1.151 174.569 175.800 -0.134 0.000 1.130 174 F CA -0.786 57.158 58.000 -0.095 0.000 0.962 174 F CB 0.836 39.758 39.000 -0.130 0.000 1.171 174 F HN 0.257 nan 8.300 nan 0.000 0.436 175 K N 4.916 124.894 120.400 -0.704 0.000 2.427 175 K HA 0.486 4.804 4.320 -0.004 0.000 0.252 175 K C -1.462 174.759 176.600 -0.632 0.000 0.931 175 K CA -1.173 54.680 56.287 -0.724 0.000 0.793 175 K CB 2.420 34.451 32.500 -0.781 0.000 1.211 175 K HN 0.627 nan 8.250 nan 0.000 0.426 176 N N 1.597 120.028 118.700 -0.449 0.000 3.322 176 N HA 0.424 5.161 4.740 -0.004 0.000 0.233 176 N C -1.896 173.532 175.510 -0.138 0.000 1.399 176 N CA -0.569 52.394 53.050 -0.144 0.000 0.894 176 N CB 1.328 39.720 38.487 -0.158 0.000 1.440 176 N HN 0.517 nan 8.380 nan 0.000 0.503 177 I N 2.486 123.008 120.570 -0.079 0.000 2.410 177 I HA 0.555 4.723 4.170 -0.004 0.000 0.286 177 I C -0.948 175.081 176.117 -0.146 0.000 1.009 177 I CA -0.678 60.468 61.300 -0.258 0.000 1.111 177 I CB 0.629 38.519 38.000 -0.183 0.000 1.262 177 I HN 0.488 nan 8.210 nan 0.000 0.443 178 F N 3.461 123.358 119.950 -0.088 0.000 2.817 178 F HA 0.921 5.445 4.527 -0.005 0.000 0.317 178 F C -0.008 175.784 175.800 -0.014 0.000 1.168 178 F CA -0.757 57.217 58.000 -0.043 0.000 0.911 178 F CB 0.642 39.616 39.000 -0.042 0.000 1.337 178 F HN 0.729 nan 8.300 nan 0.000 0.464 179 G N 0.089 109.078 108.800 0.315 0.000 2.685 179 G HA2 0.228 4.185 3.960 -0.004 0.000 0.387 179 G HA3 0.228 4.185 3.960 -0.004 0.000 0.387 179 G C -1.083 173.910 174.900 0.155 0.000 1.324 179 G CA -0.539 44.720 45.100 0.266 0.000 0.878 179 G HN 1.060 nan 8.290 nan 0.000 0.527 180 T N 3.026 117.698 114.554 0.196 0.000 2.728 180 T HA 0.519 4.866 4.350 -0.004 0.000 0.296 180 T C -0.960 173.847 174.700 0.179 0.000 0.940 180 T CA -0.399 61.823 62.100 0.203 0.000 1.013 180 T CB 1.714 70.766 68.868 0.307 0.000 0.912 180 T HN 0.359 nan 8.240 nan 0.000 0.484 181 P HA -0.205 nan 4.420 nan 0.000 0.217 181 P C 1.477 178.776 177.300 -0.002 0.000 1.162 181 P CA 1.011 64.120 63.100 0.014 0.000 0.901 181 P CB 0.235 31.930 31.700 -0.008 0.000 0.793 182 E N -1.544 118.624 120.200 -0.053 0.000 2.208 182 E HA -0.223 4.125 4.350 -0.004 0.000 0.202 182 E C 1.040 177.397 176.600 -0.404 0.000 1.014 182 E CA 1.236 57.465 56.400 -0.286 0.000 0.819 182 E CB -0.389 28.998 29.700 -0.522 0.000 0.735 182 E HN 0.275 nan 8.360 nan 0.000 0.469 183 F N -0.300 119.747 119.950 0.161 0.000 2.704 183 F HA 0.139 4.663 4.527 -0.005 0.000 0.304 183 F C 0.445 176.395 175.800 0.251 0.000 1.094 183 F CA -0.538 57.594 58.000 0.219 0.000 1.275 183 F CB 0.940 40.040 39.000 0.167 0.000 1.073 183 F HN -0.127 nan 8.300 nan 0.000 0.586 184 V N -0.506 119.538 119.914 0.216 0.000 2.686 184 V HA 0.804 4.921 4.120 -0.004 0.000 0.295 184 V C 0.341 176.240 176.094 -0.325 0.000 1.057 184 V CA -1.392 60.919 62.300 0.018 0.000 1.012 184 V CB 0.759 32.520 31.823 -0.104 0.000 1.006 184 V HN 0.071 nan 8.190 nan 0.000 0.477 185 A N 4.645 127.126 122.820 -0.566 0.000 2.366 185 A HA 0.613 4.930 4.320 -0.004 0.000 0.249 185 A C -1.135 175.867 177.584 -0.969 0.000 1.084 185 A CA -1.149 50.100 52.037 -1.314 0.000 0.794 185 A CB -0.116 18.474 19.000 -0.684 0.000 1.034 185 A HN 0.798 nan 8.150 nan 0.000 0.491 186 P HA -0.199 nan 4.420 nan 0.000 0.218 186 P C 1.168 178.219 177.300 -0.415 0.000 1.148 186 P CA 1.646 64.357 63.100 -0.648 0.000 0.822 186 P CB 0.061 31.420 31.700 -0.569 0.000 0.784 187 E N -0.147 119.831 120.200 -0.370 0.000 2.268 187 E HA -0.122 4.225 4.350 -0.004 0.000 0.195 187 E C 1.908 178.346 176.600 -0.269 0.000 0.995 187 E CA 0.926 57.172 56.400 -0.256 0.000 0.836 187 E CB -1.073 28.516 29.700 -0.185 0.000 0.763 187 E HN 0.304 nan 8.360 nan 0.000 0.491 188 I N 1.184 121.552 120.570 -0.338 0.000 2.162 188 I HA -0.222 3.945 4.170 -0.004 0.000 0.238 188 I C 2.550 178.480 176.117 -0.310 0.000 1.076 188 I CA 0.795 61.854 61.300 -0.402 0.000 1.353 188 I CB -0.296 37.388 38.000 -0.526 0.000 1.063 188 I HN -0.076 nan 8.210 nan 0.000 0.408 189 V N 1.215 120.951 119.914 -0.298 0.000 2.324 189 V HA -0.302 3.816 4.120 -0.004 0.000 0.250 189 V C 1.771 177.771 176.094 -0.156 0.000 1.060 189 V CA 1.938 64.103 62.300 -0.225 0.000 1.042 189 V CB -0.865 30.820 31.823 -0.230 0.000 0.650 189 V HN 0.476 nan 8.190 nan 0.000 0.450 190 N N -1.030 117.577 118.700 -0.155 0.000 2.461 190 N HA -0.035 4.702 4.740 -0.004 0.000 0.188 190 N C 0.534 176.039 175.510 -0.008 0.000 1.134 190 N CA 0.147 53.141 53.050 -0.093 0.000 0.878 190 N CB -0.182 38.233 38.487 -0.120 0.000 0.972 190 N HN 0.595 nan 8.380 nan 0.000 0.456 191 Y N 1.032 121.208 120.300 -0.207 0.000 3.078 191 Y HA -0.320 4.230 4.550 0.001 0.000 0.202 191 Y C -0.611 175.187 175.900 -0.170 0.000 1.322 191 Y CA 0.038 58.018 58.100 -0.200 0.000 1.118 191 Y CB -1.957 36.404 38.460 -0.164 0.000 1.343 191 Y HN 0.153 nan 8.280 nan 0.000 0.499 192 E N 0.884 120.928 120.200 -0.261 0.000 2.249 192 E HA 0.463 4.810 4.350 -0.004 0.000 0.263 192 E C -2.435 174.002 176.600 -0.272 0.000 0.950 192 E CA -2.360 53.883 56.400 -0.261 0.000 0.827 192 E CB 0.999 30.599 29.700 -0.168 0.000 1.220 192 E HN 0.013 nan 8.360 nan 0.000 0.411 193 P HA -0.041 nan 4.420 nan 0.000 0.264 193 P C -0.876 176.380 177.300 -0.073 0.000 1.183 193 P CA 0.727 63.740 63.100 -0.145 0.000 0.763 193 P CB 0.320 31.970 31.700 -0.083 0.000 0.807 194 L N 2.272 123.489 121.223 -0.010 0.000 2.334 194 L HA 0.857 5.195 4.340 -0.004 0.000 0.272 194 L C 1.124 178.170 176.870 0.294 0.000 1.020 194 L CA -0.226 54.711 54.840 0.161 0.000 0.812 194 L CB 1.831 44.003 42.059 0.188 0.000 1.264 194 L HN 0.527 nan 8.230 nan 0.000 0.439 195 G N 0.228 109.222 108.800 0.323 0.000 2.694 195 G HA2 0.302 4.259 3.960 -0.004 0.000 0.246 195 G HA3 0.302 4.259 3.960 -0.004 0.000 0.246 195 G C 0.110 175.035 174.900 0.041 0.000 1.205 195 G CA -0.717 44.499 45.100 0.195 0.000 0.891 195 G HN 0.430 nan 8.290 nan 0.000 0.515 196 L N 0.436 121.577 121.223 -0.137 0.000 2.376 196 L HA 0.066 4.404 4.340 -0.004 0.000 0.219 196 L C 2.505 179.291 176.870 -0.140 0.000 1.133 196 L CA 1.036 55.640 54.840 -0.394 0.000 0.816 196 L CB -0.302 41.331 42.059 -0.709 0.000 0.933 196 L HN 0.515 nan 8.230 nan 0.000 0.449 197 E N 0.875 121.079 120.200 0.006 0.000 2.150 197 E HA -0.162 4.185 4.350 -0.004 0.000 0.193 197 E C 2.355 179.058 176.600 0.171 0.000 0.985 197 E CA 1.151 57.609 56.400 0.098 0.000 0.814 197 E CB -0.276 29.477 29.700 0.089 0.000 0.752 197 E HN 0.450 nan 8.360 nan 0.000 0.466 198 A N 1.434 124.370 122.820 0.194 0.000 1.933 198 A HA -0.243 4.074 4.320 -0.004 0.000 0.218 198 A C 1.599 179.366 177.584 0.306 0.000 1.175 198 A CA 1.805 53.998 52.037 0.262 0.000 0.628 198 A CB -0.470 18.780 19.000 0.417 0.000 0.814 198 A HN 0.093 nan 8.150 nan 0.000 0.444 199 D N -0.536 120.011 120.400 0.245 0.000 2.149 199 D HA -0.142 4.495 4.640 -0.004 0.000 0.198 199 D C 1.967 178.410 176.300 0.238 0.000 0.990 199 D CA 1.194 55.340 54.000 0.243 0.000 0.839 199 D CB -0.245 40.719 40.800 0.274 0.000 0.948 199 D HN 0.289 nan 8.370 nan 0.000 0.460 200 M N -0.656 119.092 119.600 0.247 0.000 2.132 200 M HA -0.123 4.355 4.480 -0.004 0.000 0.263 200 M C 2.157 178.565 176.300 0.180 0.000 1.065 200 M CA 0.761 56.171 55.300 0.183 0.000 1.122 200 M CB -1.333 31.365 32.600 0.163 0.000 1.365 200 M HN 0.313 nan 8.290 nan 0.000 0.411 201 W N 1.649 122.986 121.300 0.061 0.000 2.317 201 W HA -0.221 4.437 4.660 -0.003 0.000 0.318 201 W C 2.096 178.673 176.519 0.095 0.000 1.227 201 W CA 2.138 59.514 57.345 0.051 0.000 1.269 201 W CB -0.719 28.764 29.460 0.038 0.000 1.155 201 W HN 0.224 nan 8.180 nan 0.000 0.484 202 S N 1.155 117.120 115.700 0.441 0.000 2.383 202 S HA -0.218 4.250 4.470 -0.004 0.000 0.229 202 S C 1.839 176.574 174.600 0.225 0.000 1.030 202 S CA 1.784 60.209 58.200 0.376 0.000 1.002 202 S CB -0.532 62.870 63.200 0.337 0.000 0.829 202 S HN 0.289 nan 8.310 nan 0.000 0.467 203 I N 1.389 122.053 120.570 0.157 0.000 2.179 203 I HA -0.160 4.007 4.170 -0.004 0.000 0.242 203 I C 2.711 178.900 176.117 0.120 0.000 1.088 203 I CA 1.195 62.579 61.300 0.140 0.000 1.357 203 I CB -0.865 37.208 38.000 0.121 0.000 1.051 203 I HN 0.374 nan 8.210 nan 0.000 0.409 204 G N 0.472 109.255 108.800 -0.027 0.000 2.440 204 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.218 204 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.218 204 G C 1.702 176.585 174.900 -0.029 0.000 1.154 204 G CA 1.069 46.097 45.100 -0.120 0.000 0.767 204 G HN 0.254 nan 8.290 nan 0.000 0.552 205 V N 1.219 121.104 119.914 -0.049 0.000 2.287 205 V HA -0.195 3.922 4.120 -0.004 0.000 0.248 205 V C 2.803 179.076 176.094 0.299 0.000 1.053 205 V CA 1.758 64.095 62.300 0.061 0.000 1.027 205 V CB -0.471 31.445 31.823 0.155 0.000 0.646 205 V HN 0.404 nan 8.190 nan 0.000 0.447 206 I N 0.059 120.847 120.570 0.363 0.000 2.208 206 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 206 I C 2.540 178.947 176.117 0.484 0.000 1.097 206 I CA 1.984 63.543 61.300 0.433 0.000 1.363 206 I CB -0.679 37.496 38.000 0.292 0.000 1.051 206 I HN 0.326 nan 8.210 nan 0.000 0.413 207 T N -0.333 114.467 114.554 0.409 0.000 2.708 207 T HA -0.243 4.105 4.350 -0.004 0.000 0.266 207 T C 1.788 176.740 174.700 0.419 0.000 1.037 207 T CA 1.445 63.810 62.100 0.442 0.000 1.146 207 T CB -0.474 68.703 68.868 0.515 0.000 0.865 207 T HN 0.325 nan 8.240 nan 0.000 0.435 208 Y N 1.771 122.219 120.300 0.246 0.000 2.128 208 Y HA -0.149 4.399 4.550 -0.003 0.000 0.284 208 Y C 1.991 178.068 175.900 0.295 0.000 1.154 208 Y CA 1.015 59.286 58.100 0.285 0.000 1.149 208 Y CB -0.535 37.992 38.460 0.111 0.000 0.976 208 Y HN 0.195 nan 8.280 nan 0.000 0.505 209 I N -0.517 120.388 120.570 0.558 0.000 2.179 209 I HA -0.303 3.864 4.170 -0.004 0.000 0.242 209 I C 2.518 178.828 176.117 0.323 0.000 1.088 209 I CA 1.413 62.984 61.300 0.451 0.000 1.357 209 I CB -0.577 37.756 38.000 0.555 0.000 1.051 209 I HN 0.272 nan 8.210 nan 0.000 0.409 210 L N 0.636 122.050 121.223 0.317 0.000 2.042 210 L HA -0.229 4.109 4.340 -0.004 0.000 0.210 210 L C 2.372 179.245 176.870 0.004 0.000 1.076 210 L CA 1.695 56.562 54.840 0.046 0.000 0.749 210 L CB -0.095 42.064 42.059 0.167 0.000 0.893 210 L HN 0.228 nan 8.230 nan 0.000 0.432 211 L N -1.316 119.961 121.223 0.090 0.000 2.341 211 L HA -0.036 4.302 4.340 -0.004 0.000 0.214 211 L C 2.205 178.995 176.870 -0.134 0.000 1.115 211 L CA 0.992 55.839 54.840 0.011 0.000 0.820 211 L CB -0.230 41.882 42.059 0.087 0.000 0.944 211 L HN 0.443 nan 8.230 nan 0.000 0.452 212 S N -2.504 113.097 115.700 -0.165 0.000 2.631 212 S HA 0.260 4.727 4.470 -0.004 0.000 0.246 212 S C 1.536 176.112 174.600 -0.040 0.000 1.068 212 S CA 0.479 58.475 58.200 -0.341 0.000 0.995 212 S CB 1.135 63.746 63.200 -0.983 0.000 0.944 212 S HN 0.358 nan 8.310 nan 0.000 0.529 213 G N 1.586 110.433 108.800 0.079 0.000 2.267 213 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.257 213 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.257 213 G C 0.370 175.236 174.900 -0.056 0.000 0.998 213 G CA 0.199 45.312 45.100 0.022 0.000 0.620 213 G HN 1.423 nan 8.290 nan 0.000 0.529 214 A N -0.397 122.343 122.820 -0.133 0.000 2.264 214 A HA 0.853 5.170 4.320 -0.004 0.000 0.304 214 A C 0.412 178.087 177.584 0.152 0.000 1.100 214 A CA 0.799 52.702 52.037 -0.223 0.000 0.839 214 A CB 1.437 20.062 19.000 -0.625 0.000 1.121 214 A HN 1.394 nan 8.150 nan 0.000 0.496 215 S N 0.364 116.072 115.700 0.013 0.000 2.472 215 S HA 0.594 5.062 4.470 -0.004 0.000 0.303 215 S C -1.706 172.637 174.600 -0.429 0.000 1.099 215 S CA -1.649 56.484 58.200 -0.111 0.000 1.077 215 S CB 1.238 64.364 63.200 -0.124 0.000 1.031 215 S HN 0.503 nan 8.310 nan 0.000 0.487 216 P HA 0.051 nan 4.420 nan 0.000 0.217 216 P C 0.368 177.036 177.300 -1.054 0.000 1.151 216 P CA 1.187 63.389 63.100 -1.495 0.000 0.828 216 P CB 0.023 30.401 31.700 -2.205 0.000 0.788 217 F N -2.098 117.685 119.950 -0.278 0.000 2.706 217 F HA 0.272 4.797 4.527 -0.004 0.000 0.313 217 F C 0.930 176.663 175.800 -0.111 0.000 1.096 217 F CA -0.831 57.089 58.000 -0.133 0.000 1.219 217 F CB -0.512 38.450 39.000 -0.064 0.000 1.051 217 F HN -0.233 nan 8.300 nan 0.000 0.568 218 L N 1.701 122.907 121.223 -0.029 0.000 2.562 218 L HA 0.449 4.787 4.340 -0.004 0.000 0.271 218 L C 0.635 177.497 176.870 -0.014 0.000 1.167 218 L CA 0.161 54.981 54.840 -0.034 0.000 0.917 218 L CB -0.272 41.739 42.059 -0.081 0.000 1.187 218 L HN 0.172 nan 8.230 nan 0.000 0.482 219 G N 2.979 111.781 108.800 0.004 0.000 2.642 219 G HA2 0.228 4.186 3.960 -0.004 0.000 0.291 219 G HA3 0.228 4.186 3.960 -0.004 0.000 0.291 219 G C 0.153 175.054 174.900 0.001 0.000 1.345 219 G CA -0.264 44.840 45.100 0.007 0.000 1.043 219 G HN 0.616 nan 8.290 nan 0.000 0.528 220 D N -0.702 119.701 120.400 0.004 0.000 2.269 220 D HA 0.075 4.713 4.640 -0.004 0.000 0.208 220 D C 1.475 177.776 176.300 0.002 0.000 0.963 220 D CA 1.470 55.472 54.000 0.004 0.000 0.864 220 D CB 0.208 41.012 40.800 0.006 0.000 0.936 220 D HN 0.488 nan 8.370 nan 0.000 0.505 221 T N -3.830 110.724 114.554 0.000 0.000 2.841 221 T HA 0.289 4.637 4.350 -0.004 0.000 0.296 221 T C 0.762 175.459 174.700 -0.004 0.000 1.166 221 T CA -0.890 61.209 62.100 -0.002 0.000 1.007 221 T CB 2.678 71.544 68.868 -0.003 0.000 1.253 221 T HN -0.210 nan 8.240 nan 0.000 0.511 222 K N 0.166 120.562 120.400 -0.007 0.000 2.063 222 K HA -0.231 4.087 4.320 -0.004 0.000 0.208 222 K C 2.199 178.788 176.600 -0.018 0.000 1.048 222 K CA 1.879 58.158 56.287 -0.013 0.000 0.928 222 K CB -0.261 32.230 32.500 -0.015 0.000 0.713 222 K HN 0.713 nan 8.250 nan 0.000 0.442 223 Q N 0.620 120.410 119.800 -0.017 0.000 2.077 223 Q HA -0.245 4.093 4.340 -0.004 0.000 0.206 223 Q C 1.703 177.695 176.000 -0.014 0.000 0.989 223 Q CA 2.133 57.924 55.803 -0.019 0.000 0.853 223 Q CB -0.024 28.705 28.738 -0.016 0.000 0.907 223 Q HN 0.477 nan 8.270 nan 0.000 0.418 224 E N -0.555 119.642 120.200 -0.005 0.000 2.047 224 E HA -0.142 4.206 4.350 -0.004 0.000 0.191 224 E C 2.086 178.694 176.600 0.014 0.000 0.987 224 E CA 1.613 58.016 56.400 0.005 0.000 0.799 224 E CB -0.078 29.627 29.700 0.009 0.000 0.752 224 E HN 0.420 nan 8.360 nan 0.000 0.449 225 T N 2.034 116.594 114.554 0.010 0.000 2.665 225 T HA -0.177 4.170 4.350 -0.004 0.000 0.268 225 T C 1.990 176.688 174.700 -0.003 0.000 1.035 225 T CA 1.049 63.161 62.100 0.020 0.000 1.151 225 T CB -0.246 68.624 68.868 0.003 0.000 0.862 225 T HN 0.099 nan 8.240 nan 0.000 0.438 226 L N 0.524 121.727 121.223 -0.033 0.000 2.093 226 L HA -0.015 4.323 4.340 -0.004 0.000 0.208 226 L C 3.073 179.905 176.870 -0.064 0.000 1.085 226 L CA 1.080 55.878 54.840 -0.069 0.000 0.755 226 L CB -0.695 41.321 42.059 -0.072 0.000 0.904 226 L HN 0.252 nan 8.230 nan 0.000 0.435 227 A N 0.307 123.108 122.820 -0.032 0.000 1.930 227 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 227 A C 2.036 179.623 177.584 0.005 0.000 1.175 227 A CA 1.659 53.684 52.037 -0.020 0.000 0.627 227 A CB -0.479 18.517 19.000 -0.007 0.000 0.815 227 A HN 0.419 nan 8.150 nan 0.000 0.443 228 N N 0.300 119.027 118.700 0.045 0.000 2.120 228 N HA -0.100 4.637 4.740 -0.004 0.000 0.188 228 N C 1.651 177.222 175.510 0.101 0.000 1.024 228 N CA 1.546 54.683 53.050 0.144 0.000 0.852 228 N CB -0.480 38.150 38.487 0.238 0.000 1.003 228 N HN 0.567 nan 8.380 nan 0.000 0.424 229 I N 0.967 121.476 120.570 -0.103 0.000 2.127 229 I HA -0.272 3.895 4.170 -0.004 0.000 0.241 229 I C 2.336 178.281 176.117 -0.287 0.000 1.075 229 I CA 1.656 62.699 61.300 -0.428 0.000 1.334 229 I CB -0.686 37.076 38.000 -0.398 0.000 1.040 229 I HN 0.272 nan 8.210 nan 0.000 0.405 230 T N -2.153 112.290 114.554 -0.186 0.000 2.915 230 T HA -0.097 4.250 4.350 -0.004 0.000 0.269 230 T C 1.688 176.346 174.700 -0.070 0.000 1.071 230 T CA 1.174 63.183 62.100 -0.151 0.000 1.132 230 T CB -0.506 68.286 68.868 -0.127 0.000 0.878 230 T HN 0.436 nan 8.240 nan 0.000 0.479 231 S N 0.609 116.299 115.700 -0.016 0.000 2.575 231 S HA 0.286 4.754 4.470 -0.004 0.000 0.215 231 S C 0.810 175.473 174.600 0.105 0.000 0.966 231 S CA 0.010 58.230 58.200 0.034 0.000 0.911 231 S CB -0.503 62.719 63.200 0.036 0.000 0.780 231 S HN 0.569 nan 8.310 nan 0.000 0.514 232 V N 0.857 120.867 119.914 0.160 0.000 5.820 232 V HA -0.193 3.924 4.120 -0.004 0.000 0.300 232 V C 0.418 176.772 176.094 0.433 0.000 0.585 232 V CA 0.882 63.409 62.300 0.379 0.000 0.629 232 V CB -3.001 29.037 31.823 0.357 0.000 0.291 232 V HN 0.683 nan 8.190 nan 0.000 0.887 233 S N 1.795 117.751 115.700 0.428 0.000 2.404 233 S HA 0.730 5.198 4.470 -0.004 0.000 0.309 233 S C -0.566 174.165 174.600 0.219 0.000 1.076 233 S CA -0.238 58.096 58.200 0.223 0.000 1.095 233 S CB 0.470 63.751 63.200 0.136 0.000 0.972 233 S HN 1.045 nan 8.310 nan 0.000 0.484 234 Y N 1.691 121.913 120.300 -0.130 0.000 2.670 234 Y HA 0.805 5.352 4.550 -0.005 0.000 0.334 234 Y C -1.096 174.601 175.900 -0.338 0.000 1.185 234 Y CA -1.411 56.446 58.100 -0.406 0.000 1.053 234 Y CB 0.676 38.617 38.460 -0.866 0.000 1.298 234 Y HN 0.509 nan 8.280 nan 0.000 0.459 235 D N -0.223 120.026 120.400 -0.252 0.000 2.592 235 D HA 0.438 5.076 4.640 -0.004 0.000 0.263 235 D C -1.625 174.481 176.300 -0.324 0.000 1.132 235 D CA -0.740 53.076 54.000 -0.307 0.000 0.996 235 D CB 1.338 42.080 40.800 -0.096 0.000 1.442 235 D HN 0.376 nan 8.370 nan 0.000 0.486 236 F N 0.238 120.121 119.950 -0.112 0.000 2.664 236 F HA 0.228 4.753 4.527 -0.004 0.000 0.322 236 F C 0.309 176.167 175.800 0.097 0.000 1.324 236 F CA -1.001 56.780 58.000 -0.365 0.000 1.154 236 F CB -0.058 38.607 39.000 -0.558 0.000 1.236 236 F HN 0.247 nan 8.300 nan 0.000 0.532 237 D N 1.699 122.334 120.400 0.392 0.000 2.658 237 D HA -0.136 4.502 4.640 -0.004 0.000 0.230 237 D C 1.375 177.896 176.300 0.369 0.000 1.118 237 D CA 0.676 54.893 54.000 0.363 0.000 0.848 237 D CB 0.932 42.010 40.800 0.464 0.000 1.160 237 D HN 0.346 nan 8.370 nan 0.000 0.497 238 E N 3.133 123.444 120.200 0.185 0.000 2.331 238 E HA -0.218 4.129 4.350 -0.004 0.000 0.199 238 E C 1.467 178.059 176.600 -0.013 0.000 1.008 238 E CA 0.523 56.979 56.400 0.095 0.000 0.843 238 E CB 0.048 29.763 29.700 0.024 0.000 0.761 238 E HN 0.759 nan 8.360 nan 0.000 0.507 239 E N -0.382 119.764 120.200 -0.089 0.000 2.118 239 E HA -0.175 4.173 4.350 -0.004 0.000 0.195 239 E C 1.217 177.453 176.600 -0.607 0.000 0.992 239 E CA 1.052 57.203 56.400 -0.415 0.000 0.804 239 E CB -0.005 29.312 29.700 -0.639 0.000 0.741 239 E HN 0.242 nan 8.360 nan 0.000 0.458 240 F N -1.905 118.051 119.950 0.011 0.000 2.694 240 F HA 0.211 4.736 4.527 -0.004 0.000 0.292 240 F C 0.959 176.482 175.800 -0.461 0.000 1.121 240 F CA -0.182 57.706 58.000 -0.186 0.000 1.352 240 F CB 0.517 39.399 39.000 -0.197 0.000 1.107 240 F HN -0.067 nan 8.300 nan 0.000 0.597 241 F N -0.346 119.683 119.950 0.132 0.000 2.668 241 F HA 0.128 4.653 4.527 -0.005 0.000 0.301 241 F C 2.086 177.861 175.800 -0.042 0.000 1.106 241 F CA -0.171 57.855 58.000 0.043 0.000 1.289 241 F CB -0.257 38.778 39.000 0.058 0.000 1.006 241 F HN -0.117 nan 8.300 nan 0.000 0.535 242 S N -1.157 114.529 115.700 -0.024 0.000 2.447 242 S HA -0.178 4.290 4.470 -0.004 0.000 0.233 242 S C 1.486 175.910 174.600 -0.293 0.000 1.006 242 S CA 1.189 59.276 58.200 -0.188 0.000 0.957 242 S CB -0.549 62.450 63.200 -0.335 0.000 0.773 242 S HN 0.450 nan 8.310 nan 0.000 0.507 243 H N 0.937 120.006 119.070 -0.002 0.000 2.553 243 H HA 0.245 4.798 4.556 -0.004 0.000 0.265 243 H C 0.040 175.371 175.328 0.006 0.000 0.964 243 H CA 0.553 56.597 56.048 -0.007 0.000 1.156 243 H CB -0.052 29.696 29.762 -0.024 0.000 1.411 243 H HN 0.368 nan 8.280 nan 0.000 0.558 244 T N 2.086 116.700 114.554 0.100 0.000 2.856 244 T HA 0.185 4.533 4.350 -0.004 0.000 0.292 244 T C 0.676 175.374 174.700 -0.003 0.000 0.980 244 T CA -0.548 61.594 62.100 0.070 0.000 1.091 244 T CB 1.588 70.546 68.868 0.150 0.000 0.936 244 T HN 0.274 nan 8.240 nan 0.000 0.503 245 S N 1.863 117.554 115.700 -0.014 0.000 2.585 245 S HA 0.128 4.596 4.470 -0.004 0.000 0.273 245 S C 1.292 175.814 174.600 -0.131 0.000 1.339 245 S CA -0.574 57.605 58.200 -0.034 0.000 1.028 245 S CB 0.939 64.165 63.200 0.043 0.000 0.906 245 S HN 0.724 nan 8.310 nan 0.000 0.528 246 E N 1.701 121.847 120.200 -0.091 0.000 2.085 246 E HA -0.141 4.207 4.350 -0.004 0.000 0.194 246 E C 1.617 178.158 176.600 -0.098 0.000 0.994 246 E CA 1.653 57.988 56.400 -0.108 0.000 0.801 246 E CB -0.631 29.040 29.700 -0.048 0.000 0.743 246 E HN 0.774 nan 8.360 nan 0.000 0.453 247 L N -0.297 120.906 121.223 -0.034 0.000 2.013 247 L HA -0.269 4.069 4.340 -0.004 0.000 0.212 247 L C 2.496 179.229 176.870 -0.228 0.000 1.073 247 L CA 1.550 56.417 54.840 0.045 0.000 0.753 247 L CB -0.619 41.578 42.059 0.230 0.000 0.890 247 L HN 0.240 nan 8.230 nan 0.000 0.432 248 A N -0.254 122.143 122.820 -0.705 0.000 1.898 248 A HA -0.190 4.128 4.320 -0.004 0.000 0.216 248 A C 2.308 179.496 177.584 -0.660 0.000 1.181 248 A CA 1.547 52.761 52.037 -1.372 0.000 0.620 248 A CB -0.325 17.928 19.000 -1.245 0.000 0.819 248 A HN 0.316 nan 8.150 nan 0.000 0.442 249 K N -0.540 119.544 120.400 -0.525 0.000 2.097 249 K HA -0.197 4.121 4.320 -0.004 0.000 0.206 249 K C 1.777 178.250 176.600 -0.212 0.000 1.049 249 K CA 1.642 57.561 56.287 -0.614 0.000 0.933 249 K CB -0.233 31.727 32.500 -0.901 0.000 0.717 249 K HN 0.587 nan 8.250 nan 0.000 0.442 250 D N 0.201 120.543 120.400 -0.098 0.000 2.144 250 D HA -0.167 4.470 4.640 -0.004 0.000 0.200 250 D C 1.661 178.005 176.300 0.073 0.000 0.978 250 D CA 0.725 54.772 54.000 0.077 0.000 0.833 250 D CB -0.025 40.891 40.800 0.194 0.000 0.961 250 D HN 0.168 nan 8.370 nan 0.000 0.470 251 F N 0.629 120.390 119.950 -0.315 0.000 2.095 251 F HA -0.126 4.399 4.527 -0.004 0.000 0.298 251 F C 1.957 177.623 175.800 -0.223 0.000 1.104 251 F CA 1.413 59.083 58.000 -0.550 0.000 1.232 251 F CB -0.130 38.516 39.000 -0.590 0.000 0.987 251 F HN -0.018 nan 8.300 nan 0.000 0.475 252 I N 0.312 120.825 120.570 -0.094 0.000 2.179 252 I HA -0.310 3.857 4.170 -0.004 0.000 0.242 252 I C 2.505 178.571 176.117 -0.086 0.000 1.088 252 I CA 1.467 62.709 61.300 -0.096 0.000 1.357 252 I CB -0.550 37.531 38.000 0.135 0.000 1.051 252 I HN 0.076 nan 8.210 nan 0.000 0.409 253 R N 0.859 121.412 120.500 0.089 0.000 2.127 253 R HA -0.176 4.162 4.340 -0.004 0.000 0.238 253 R C 2.041 178.372 176.300 0.052 0.000 1.134 253 R CA 1.242 57.434 56.100 0.155 0.000 0.975 253 R CB -0.223 30.212 30.300 0.225 0.000 0.865 253 R HN 0.376 nan 8.270 nan 0.000 0.447 254 K N 0.082 120.472 120.400 -0.016 0.000 2.432 254 K HA 0.017 4.335 4.320 -0.004 0.000 0.196 254 K C 1.592 178.147 176.600 -0.076 0.000 1.038 254 K CA 0.556 56.834 56.287 -0.016 0.000 0.986 254 K CB 0.299 32.813 32.500 0.022 0.000 0.782 254 K HN 0.178 nan 8.250 nan 0.000 0.485 255 L N -0.021 121.094 121.223 -0.180 0.000 2.388 255 L HA 0.107 4.444 4.340 -0.004 0.000 0.209 255 L C 0.825 177.588 176.870 -0.178 0.000 1.061 255 L CA 0.129 54.854 54.840 -0.191 0.000 0.834 255 L CB 0.239 42.092 42.059 -0.344 0.000 1.029 255 L HN 0.037 nan 8.230 nan 0.000 0.473 256 L N 1.796 122.834 121.223 -0.308 0.000 2.583 256 L HA 0.220 4.558 4.340 -0.004 0.000 0.239 256 L C -0.821 176.048 176.870 -0.002 0.000 1.347 256 L CA -0.226 54.294 54.840 -0.532 0.000 1.246 256 L CB -0.140 41.444 42.059 -0.792 0.000 1.496 256 L HN -0.061 nan 8.230 nan 0.000 0.413 257 V N 0.778 120.835 119.914 0.239 0.000 2.604 257 V HA 0.150 4.267 4.120 -0.004 0.000 0.305 257 V C 0.972 177.287 176.094 0.367 0.000 1.043 257 V CA -0.731 61.736 62.300 0.278 0.000 0.888 257 V CB 2.503 34.425 31.823 0.164 0.000 0.995 257 V HN 0.455 nan 8.190 nan 0.000 0.429 258 K N 2.989 123.543 120.400 0.256 0.000 2.031 258 K HA -0.014 4.303 4.320 -0.004 0.000 0.205 258 K C 0.935 177.566 176.600 0.052 0.000 1.049 258 K CA 1.024 57.374 56.287 0.106 0.000 0.939 258 K CB 0.139 32.664 32.500 0.042 0.000 0.717 258 K HN 0.755 nan 8.250 nan 0.000 0.438 259 E N 1.557 121.797 120.200 0.067 0.000 2.383 259 E HA -0.069 4.279 4.350 -0.004 0.000 0.257 259 E C 0.591 177.223 176.600 0.054 0.000 1.079 259 E CA 0.082 56.508 56.400 0.044 0.000 0.934 259 E CB 0.785 30.512 29.700 0.045 0.000 0.978 259 E HN 0.444 nan 8.360 nan 0.000 0.462 260 T N 2.487 117.060 114.554 0.032 0.000 2.759 260 T HA -0.219 4.129 4.350 -0.004 0.000 0.269 260 T C 1.568 176.298 174.700 0.051 0.000 1.042 260 T CA 1.105 63.231 62.100 0.043 0.000 1.140 260 T CB -0.050 68.832 68.868 0.023 0.000 0.864 260 T HN 0.482 nan 8.240 nan 0.000 0.455 261 R N 0.859 121.383 120.500 0.040 0.000 2.189 261 R HA 0.148 4.485 4.340 -0.004 0.000 0.223 261 R C 2.574 178.905 176.300 0.050 0.000 1.092 261 R CA 1.141 57.266 56.100 0.041 0.000 0.989 261 R CB -0.145 30.174 30.300 0.031 0.000 0.876 261 R HN 0.470 nan 8.270 nan 0.000 0.457 262 K N 0.713 121.148 120.400 0.058 0.000 2.284 262 K HA 0.024 4.341 4.320 -0.004 0.000 0.198 262 K C 0.624 177.269 176.600 0.075 0.000 1.048 262 K CA -0.069 56.256 56.287 0.064 0.000 0.987 262 K CB 0.324 32.863 32.500 0.064 0.000 0.800 262 K HN -0.094 nan 8.250 nan 0.000 0.486 263 R N 1.762 122.314 120.500 0.086 0.000 2.640 263 R HA 0.022 4.359 4.340 -0.004 0.000 0.270 263 R C -0.363 175.983 176.300 0.077 0.000 1.024 263 R CA -0.161 55.995 56.100 0.092 0.000 1.085 263 R CB 0.305 30.681 30.300 0.127 0.000 0.963 263 R HN 0.143 nan 8.270 nan 0.000 0.426 264 L N 3.664 124.922 121.223 0.058 0.000 2.514 264 L HA -0.004 4.333 4.340 -0.004 0.000 0.280 264 L C 1.148 178.068 176.870 0.085 0.000 1.223 264 L CA 0.221 55.101 54.840 0.066 0.000 0.864 264 L CB 0.290 42.371 42.059 0.038 0.000 1.118 264 L HN 0.811 nan 8.230 nan 0.000 0.494 265 T N -0.704 113.909 114.554 0.099 0.000 2.788 265 T HA 0.153 4.500 4.350 -0.004 0.000 0.280 265 T C 1.065 175.847 174.700 0.137 0.000 0.984 265 T CA -0.731 61.441 62.100 0.120 0.000 0.972 265 T CB 1.265 70.197 68.868 0.106 0.000 1.039 265 T HN 0.444 nan 8.240 nan 0.000 0.530 266 I N 0.738 121.410 120.570 0.171 0.000 2.286 266 I HA -0.120 4.048 4.170 -0.004 0.000 0.248 266 I C 2.486 178.678 176.117 0.124 0.000 1.115 266 I CA 1.520 62.901 61.300 0.135 0.000 1.392 266 I CB -0.791 37.265 38.000 0.094 0.000 1.065 266 I HN 0.597 nan 8.210 nan 0.000 0.418 267 Q N 0.237 120.109 119.800 0.119 0.000 2.119 267 Q HA -0.194 4.143 4.340 -0.004 0.000 0.201 267 Q C 2.184 178.259 176.000 0.126 0.000 0.972 267 Q CA 1.577 57.446 55.803 0.109 0.000 0.847 267 Q CB -0.193 28.599 28.738 0.091 0.000 0.903 267 Q HN 0.637 nan 8.270 nan 0.000 0.433 268 E N 0.381 120.660 120.200 0.131 0.000 2.106 268 E HA -0.116 4.232 4.350 -0.004 0.000 0.192 268 E C 1.904 178.635 176.600 0.219 0.000 0.984 268 E CA 0.888 57.380 56.400 0.153 0.000 0.806 268 E CB -0.053 29.728 29.700 0.134 0.000 0.750 268 E HN 0.308 nan 8.360 nan 0.000 0.458 269 A N 1.137 124.089 122.820 0.219 0.000 1.902 269 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 269 A C 2.172 179.982 177.584 0.377 0.000 1.181 269 A CA 1.022 53.260 52.037 0.335 0.000 0.623 269 A CB -0.656 18.500 19.000 0.261 0.000 0.818 269 A HN 0.147 nan 8.150 nan 0.000 0.443 270 L N -1.093 120.273 121.223 0.239 0.000 2.127 270 L HA -0.173 4.164 4.340 -0.004 0.000 0.211 270 L C 2.615 179.582 176.870 0.162 0.000 1.089 270 L CA 1.323 56.268 54.840 0.175 0.000 0.757 270 L CB -0.268 41.864 42.059 0.121 0.000 0.899 270 L HN 0.345 nan 8.230 nan 0.000 0.434 271 R N -2.099 118.508 120.500 0.179 0.000 2.300 271 R HA 0.034 4.372 4.340 -0.004 0.000 0.199 271 R C 0.673 177.080 176.300 0.178 0.000 0.920 271 R CA -0.219 55.967 56.100 0.143 0.000 1.046 271 R CB -0.103 30.264 30.300 0.112 0.000 0.984 271 R HN 0.286 nan 8.270 nan 0.000 0.493 272 H N 2.938 122.121 119.070 0.188 0.000 2.972 272 H HA 0.002 4.556 4.556 -0.004 0.000 0.343 272 H C -1.582 173.848 175.328 0.171 0.000 1.054 272 H CA -1.066 55.120 56.048 0.229 0.000 1.412 272 H CB 1.450 31.467 29.762 0.426 0.000 1.385 272 H HN -0.095 nan 8.280 nan 0.000 0.600 273 P HA -0.135 nan 4.420 nan 0.000 0.225 273 P C 1.492 178.913 177.300 0.201 0.000 1.148 273 P CA 0.798 63.906 63.100 0.014 0.000 0.779 273 P CB -0.165 31.489 31.700 -0.077 0.000 0.780 274 W N 0.855 122.307 121.300 0.253 0.000 2.388 274 W HA -0.088 4.569 4.660 -0.004 0.000 0.294 274 W C 1.823 178.313 176.519 -0.049 0.000 1.212 274 W CA 1.048 58.445 57.345 0.087 0.000 1.271 274 W CB -0.489 28.982 29.460 0.019 0.000 1.126 274 W HN -0.230 nan 8.180 nan 0.000 0.535 275 I N -0.754 119.808 120.570 -0.013 0.000 2.339 275 I HA -0.030 4.138 4.170 -0.004 0.000 0.245 275 I C 0.505 176.552 176.117 -0.116 0.000 1.096 275 I CA 1.228 62.409 61.300 -0.199 0.000 1.408 275 I CB -1.519 36.437 38.000 -0.073 0.000 1.092 275 I HN -0.250 nan 8.210 nan 0.000 0.423 276 T N 3.695 118.243 114.554 -0.010 0.000 3.241 276 T HA 0.320 4.668 4.350 -0.004 0.000 0.387 276 T C -2.474 172.226 174.700 -0.000 0.000 1.451 276 T CA -1.136 60.958 62.100 -0.010 0.000 1.363 276 T CB 1.309 70.189 68.868 0.020 0.000 1.074 276 T HN -0.068 nan 8.240 nan 0.000 0.598 277 P HA 0.062 nan 4.420 nan 0.000 0.267 277 P C 1.259 178.557 177.300 -0.003 0.000 1.200 277 P CA -0.291 62.807 63.100 -0.002 0.000 0.772 277 P CB 0.750 32.444 31.700 -0.010 0.000 0.855 278 V N -1.255 118.659 119.914 -0.000 0.000 3.354 278 V HA 0.118 4.235 4.120 -0.004 0.000 0.258 278 V C 0.239 176.333 176.094 -0.000 0.000 1.159 278 V CA 0.992 63.291 62.300 -0.001 0.000 1.125 278 V CB -0.964 30.859 31.823 -0.001 0.000 0.774 278 V HN 0.580 nan 8.190 nan 0.000 0.464 279 D N -2.017 118.383 120.400 0.001 0.000 2.596 279 D HA 0.235 4.872 4.640 -0.004 0.000 0.262 279 D C 0.427 176.727 176.300 0.001 0.000 1.210 279 D CA -0.464 53.536 54.000 0.001 0.000 0.873 279 D CB 0.799 41.601 40.800 0.003 0.000 1.408 279 D HN -0.144 nan 8.370 nan 0.000 0.441 280 N N -0.723 117.977 118.700 -0.001 0.000 2.244 280 N HA -0.175 4.562 4.740 -0.004 0.000 0.183 280 N C 1.306 176.818 175.510 0.003 0.000 1.016 280 N CA 1.565 54.614 53.050 -0.002 0.000 0.866 280 N CB 0.055 38.540 38.487 -0.003 0.000 0.980 280 N HN 0.397 nan 8.380 nan 0.000 0.430 281 Q N 0.268 120.072 119.800 0.007 0.000 2.050 281 Q HA -0.101 4.236 4.340 -0.004 0.000 0.202 281 Q C 2.076 178.087 176.000 0.019 0.000 0.980 281 Q CA 1.549 57.359 55.803 0.012 0.000 0.840 281 Q CB -0.244 28.501 28.738 0.012 0.000 0.898 281 Q HN 0.523 nan 8.270 nan 0.000 0.424 282 Q N -0.436 119.377 119.800 0.022 0.000 2.084 282 Q HA -0.136 4.201 4.340 -0.004 0.000 0.202 282 Q C 2.100 178.120 176.000 0.033 0.000 0.978 282 Q CA 1.339 57.164 55.803 0.037 0.000 0.844 282 Q CB -0.297 28.462 28.738 0.036 0.000 0.898 282 Q HN 0.444 nan 8.270 nan 0.000 0.426 283 A N 0.727 123.554 122.820 0.011 0.000 1.902 283 A HA -0.205 4.112 4.320 -0.004 0.000 0.217 283 A C 2.056 179.640 177.584 0.000 0.000 1.181 283 A CA 1.532 53.566 52.037 -0.006 0.000 0.623 283 A CB -0.494 18.495 19.000 -0.017 0.000 0.818 283 A HN 0.297 nan 8.150 nan 0.000 0.443 284 M N -0.873 118.731 119.600 0.007 0.000 2.132 284 M HA -0.118 4.359 4.480 -0.004 0.000 0.263 284 M C 2.107 178.420 176.300 0.021 0.000 1.065 284 M CA 1.306 56.611 55.300 0.008 0.000 1.122 284 M CB -0.446 32.159 32.600 0.008 0.000 1.365 284 M HN 0.240 nan 8.290 nan 0.000 0.411 285 V N 0.362 120.296 119.914 0.034 0.000 2.287 285 V HA -0.312 3.805 4.120 -0.004 0.000 0.248 285 V C 2.406 178.543 176.094 0.073 0.000 1.053 285 V CA 2.139 64.470 62.300 0.051 0.000 1.027 285 V CB -0.828 31.030 31.823 0.058 0.000 0.646 285 V HN 0.480 nan 8.190 nan 0.000 0.447 286 R N -0.098 120.450 120.500 0.079 0.000 2.092 286 R HA -0.153 4.185 4.340 -0.004 0.000 0.231 286 R C 2.503 178.829 176.300 0.044 0.000 1.119 286 R CA 1.640 57.799 56.100 0.099 0.000 0.970 286 R CB -0.228 30.096 30.300 0.041 0.000 0.864 286 R HN 0.403 nan 8.270 nan 0.000 0.440 287 R N 0.426 120.932 120.500 0.010 0.000 2.115 287 R HA -0.100 4.237 4.340 -0.004 0.000 0.230 287 R C 1.286 177.589 176.300 0.005 0.000 1.111 287 R CA 1.765 57.860 56.100 -0.008 0.000 0.976 287 R CB 0.132 30.423 30.300 -0.015 0.000 0.870 287 R HN 0.339 nan 8.270 nan 0.000 0.445 288 E N -0.548 119.664 120.200 0.019 0.000 2.447 288 E HA 0.072 4.420 4.350 -0.004 0.000 0.195 288 E C -0.358 176.262 176.600 0.034 0.000 1.028 288 E CA -0.071 56.341 56.400 0.020 0.000 0.876 288 E CB 0.709 30.422 29.700 0.022 0.000 0.885 288 E HN 0.095 nan 8.360 nan 0.000 0.500 289 S N 1.117 116.849 115.700 0.054 0.000 2.537 289 S HA 0.277 4.744 4.470 -0.004 0.000 0.275 289 S C -0.018 174.614 174.600 0.054 0.000 1.272 289 S CA -0.737 57.508 58.200 0.075 0.000 1.050 289 S CB 1.435 64.703 63.200 0.113 0.000 0.961 289 S HN 0.125 nan 8.310 nan 0.000 0.496 290 V N 1.080 121.013 119.914 0.031 0.000 3.019 290 V HA 0.782 4.900 4.120 -0.004 0.000 0.317 290 V C -0.339 175.724 176.094 -0.052 0.000 1.094 290 V CA -0.886 61.391 62.300 -0.038 0.000 1.000 290 V CB 1.521 33.277 31.823 -0.112 0.000 1.060 290 V HN 0.492 nan 8.190 nan 0.000 0.443 291 V N 2.426 122.283 119.914 -0.095 0.000 2.481 291 V HA 0.378 4.495 4.120 -0.004 0.000 0.286 291 V C 0.294 176.277 176.094 -0.186 0.000 1.042 291 V CA -0.443 61.789 62.300 -0.112 0.000 0.928 291 V CB 1.343 33.087 31.823 -0.133 0.000 0.986 291 V HN 1.001 nan 8.190 nan 0.000 0.462 292 N N 4.300 122.899 118.700 -0.168 0.000 2.402 292 N HA 0.167 4.904 4.740 -0.004 0.000 0.259 292 N C 0.729 176.206 175.510 -0.054 0.000 1.167 292 N CA 0.123 53.076 53.050 -0.162 0.000 0.949 292 N CB 0.651 39.099 38.487 -0.066 0.000 1.212 292 N HN 0.688 nan 8.380 nan 0.000 0.493 293 L N 1.910 123.087 121.223 -0.076 0.000 2.362 293 L HA -0.062 4.275 4.340 -0.004 0.000 0.219 293 L C 1.776 178.687 176.870 0.069 0.000 1.134 293 L CA 0.616 55.446 54.840 -0.017 0.000 0.807 293 L CB -0.011 41.992 42.059 -0.093 0.000 0.927 293 L HN 0.450 nan 8.230 nan 0.000 0.447 294 E N 0.317 120.536 120.200 0.031 0.000 2.047 294 E HA -0.183 4.165 4.350 -0.004 0.000 0.191 294 E C 1.769 178.420 176.600 0.085 0.000 0.987 294 E CA 1.204 57.634 56.400 0.049 0.000 0.799 294 E CB -0.427 29.286 29.700 0.022 0.000 0.752 294 E HN 0.605 nan 8.360 nan 0.000 0.449 295 N N -0.030 118.727 118.700 0.095 0.000 2.120 295 N HA -0.153 4.585 4.740 -0.004 0.000 0.188 295 N C 1.789 177.387 175.510 0.148 0.000 1.024 295 N CA 0.794 53.927 53.050 0.139 0.000 0.852 295 N CB -0.267 38.327 38.487 0.177 0.000 1.003 295 N HN 0.026 nan 8.380 nan 0.000 0.424 296 F N 2.247 122.198 119.950 0.002 0.000 2.095 296 F HA -0.107 4.418 4.527 -0.004 0.000 0.298 296 F C 2.447 178.277 175.800 0.050 0.000 1.104 296 F CA 1.387 59.370 58.000 -0.029 0.000 1.232 296 F CB -0.019 38.902 39.000 -0.131 0.000 0.987 296 F HN -0.123 nan 8.300 nan 0.000 0.475 297 R N 0.151 120.763 120.500 0.187 0.000 2.066 297 R HA -0.187 4.151 4.340 -0.004 0.000 0.232 297 R C 2.351 178.752 176.300 0.167 0.000 1.131 297 R CA 1.715 57.945 56.100 0.217 0.000 0.955 297 R CB -0.391 30.018 30.300 0.182 0.000 0.851 297 R HN 0.227 nan 8.270 nan 0.000 0.432 298 K N 0.425 120.881 120.400 0.093 0.000 2.063 298 K HA -0.185 4.132 4.320 -0.004 0.000 0.208 298 K C 2.091 178.700 176.600 0.015 0.000 1.048 298 K CA 1.516 57.836 56.287 0.055 0.000 0.928 298 K CB 0.171 32.708 32.500 0.063 0.000 0.713 298 K HN 0.082 nan 8.250 nan 0.000 0.442 299 Q N -0.791 119.006 119.800 -0.005 0.000 2.137 299 Q HA -0.161 4.176 4.340 -0.004 0.000 0.198 299 Q C 2.059 178.016 176.000 -0.071 0.000 0.960 299 Q CA 1.399 57.177 55.803 -0.041 0.000 0.847 299 Q CB -0.333 28.372 28.738 -0.055 0.000 0.915 299 Q HN 0.612 nan 8.270 nan 0.000 0.448 300 Y N 0.390 120.532 120.300 -0.264 0.000 2.242 300 Y HA -0.099 4.448 4.550 -0.004 0.000 0.291 300 Y C 1.992 177.843 175.900 -0.081 0.000 1.137 300 Y CA 0.757 58.727 58.100 -0.218 0.000 1.181 300 Y CB -0.287 37.938 38.460 -0.391 0.000 0.989 300 Y HN -0.188 nan 8.280 nan 0.000 0.527 301 V N 1.558 121.107 119.914 -0.608 0.000 2.626 301 V HA -0.238 3.879 4.120 -0.004 0.000 0.252 301 V C 2.408 178.322 176.094 -0.300 0.000 1.067 301 V CA 1.985 63.940 62.300 -0.576 0.000 1.081 301 V CB -0.585 31.093 31.823 -0.241 0.000 0.686 301 V HN 0.424 nan 8.190 nan 0.000 0.468 302 R N 0.150 120.541 120.500 -0.181 0.000 2.081 302 R HA -0.057 4.281 4.340 -0.004 0.000 0.235 302 R C 1.213 177.452 176.300 -0.103 0.000 1.131 302 R CA 0.818 56.855 56.100 -0.104 0.000 0.960 302 R CB -0.234 30.033 30.300 -0.055 0.000 0.856 302 R HN 0.446 nan 8.270 nan 0.000 0.436 303 R N 1.261 121.690 120.500 -0.118 0.000 3.641 303 R HA 0.172 4.509 4.340 -0.004 0.000 0.189 303 R C 0.323 176.539 176.300 -0.141 0.000 1.706 303 R CA 0.098 56.148 56.100 -0.083 0.000 1.311 303 R CB -0.046 30.244 30.300 -0.018 0.000 1.330 303 R HN 0.177 nan 8.270 nan 0.000 0.727 304 R N 0.000 120.428 120.500 -0.119 0.000 2.786 304 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 304 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 304 R CB 0.000 30.180 30.300 -0.201 0.000 0.687 304 R HN 0.000 nan 8.270 nan 0.000 0.535