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 1og6_1_C DATA FIRST_RESID 1 DATA SEQUENCE LVQRITIAPQ GPEFSRFVMG YWRLMDWNMS ARQLVSFIEE HLDLGVTTVD DATA SEQUENCE HADIYGGYQC EAAFGEALKL APHLRERMEI VSKCGIATTA REENVIGHYI DATA SEQUENCE TDRDHIIKSA EQSLINLATD HLDLLLIHRP DPLMDADEVA DAFKHLHQSG DATA SEQUENCE KVRHFGVSNF TPAQFALLQS RLPFTLATNQ VEISPVHQPL LLDGTLDQLQ DATA SEQUENCE QLRVRPMAWS CLGGGRLFND DYFQPLRDEL AVVAEELNAG SIEQVVNAWV DATA SEQUENCE LRLPSQPLPI IGSGKIERVR AAVEAETLKM TRQQWFRIRK AALGYDVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.894 176.870 0.039 0.000 1.165 1 L CA 0.000 54.853 54.840 0.022 0.000 0.813 1 L CB 0.000 42.075 42.059 0.027 0.000 0.961 2 V N 0.242 120.187 119.914 0.052 0.000 2.509 2 V HA 0.118 4.241 4.120 0.005 0.000 0.297 2 V C 0.337 176.491 176.094 0.100 0.000 1.014 2 V CA -0.038 62.320 62.300 0.098 0.000 1.127 2 V CB 0.871 32.785 31.823 0.150 0.000 0.925 2 V HN 0.843 nan 8.190 nan 0.000 0.480 3 Q N 5.075 124.934 119.800 0.097 0.000 2.498 3 Q HA 0.076 4.419 4.340 0.005 0.000 0.299 3 Q C 0.116 176.165 176.000 0.081 0.000 1.178 3 Q CA 0.943 56.792 55.803 0.075 0.000 0.997 3 Q CB 0.387 29.164 28.738 0.066 0.000 1.306 3 Q HN 0.889 nan 8.270 nan 0.000 0.468 4 R N 2.057 122.594 120.500 0.062 0.000 2.668 4 R HA 0.660 5.003 4.340 0.005 0.000 0.279 4 R C -0.623 175.704 176.300 0.045 0.000 0.976 4 R CA -0.876 55.263 56.100 0.065 0.000 0.978 4 R CB 1.146 31.476 30.300 0.051 0.000 1.133 4 R HN 0.797 nan 8.270 nan 0.000 0.484 5 I N 0.421 121.018 120.570 0.046 0.000 2.611 5 I HA 0.102 4.275 4.170 0.005 0.000 0.287 5 I C -0.872 175.227 176.117 -0.030 0.000 1.184 5 I CA -0.269 61.039 61.300 0.013 0.000 1.054 5 I CB 2.300 40.313 38.000 0.021 0.000 1.257 5 I HN 0.463 nan 8.210 nan 0.000 0.435 6 T N 8.038 122.552 114.554 -0.066 0.000 2.761 6 T HA 0.170 4.523 4.350 0.005 0.000 0.287 6 T C 1.799 176.417 174.700 -0.137 0.000 0.931 6 T CA -0.025 61.995 62.100 -0.134 0.000 1.164 6 T CB 0.024 68.827 68.868 -0.109 0.000 0.876 6 T HN 0.580 nan 8.240 nan 0.000 0.534 7 I N 1.343 121.788 120.570 -0.209 0.000 2.361 7 I HA 0.149 4.322 4.170 0.005 0.000 0.251 7 I C 1.044 177.095 176.117 -0.109 0.000 1.133 7 I CA 0.588 61.805 61.300 -0.138 0.000 1.413 7 I CB -0.209 37.703 38.000 -0.147 0.000 1.073 7 I HN 0.506 nan 8.210 nan 0.000 0.424 8 A N 0.397 123.127 122.820 -0.150 0.000 2.504 8 A HA 0.652 4.975 4.320 0.005 0.000 0.285 8 A C -2.136 175.400 177.584 -0.080 0.000 1.261 8 A CA -1.177 50.809 52.037 -0.085 0.000 0.741 8 A CB 0.301 19.258 19.000 -0.072 0.000 1.327 8 A HN -0.092 nan 8.150 nan 0.000 0.441 9 P HA -0.112 nan 4.420 nan 0.000 0.214 9 P C 0.624 177.904 177.300 -0.033 0.000 1.163 9 P CA 1.440 64.527 63.100 -0.021 0.000 0.883 9 P CB 0.252 31.959 31.700 0.012 0.000 0.788 10 Q N -1.101 118.683 119.800 -0.026 0.000 2.282 10 Q HA 0.255 4.598 4.340 0.005 0.000 0.206 10 Q C 1.200 177.129 176.000 -0.118 0.000 0.878 10 Q CA 0.092 55.884 55.803 -0.017 0.000 0.944 10 Q CB -0.683 28.089 28.738 0.057 0.000 1.100 10 Q HN 0.109 nan 8.270 nan 0.000 0.509 11 G N 3.323 111.981 108.800 -0.237 0.000 2.744 11 G HA2 0.178 4.141 3.960 0.005 0.000 0.257 11 G HA3 0.178 4.141 3.960 0.005 0.000 0.257 11 G C -2.126 172.395 174.900 -0.631 0.000 1.244 11 G CA -0.502 44.265 45.100 -0.555 0.000 0.916 11 G HN 0.082 nan 8.290 nan 0.000 0.564 12 P HA 0.246 nan 4.420 nan 0.000 0.282 12 P C -0.867 176.117 177.300 -0.527 0.000 1.287 12 P CA -0.486 62.246 63.100 -0.614 0.000 0.792 12 P CB 1.442 32.720 31.700 -0.704 0.000 1.163 13 E N 0.243 120.246 120.200 -0.328 0.000 2.102 13 E HA 0.342 4.695 4.350 0.005 0.000 0.263 13 E C -1.002 175.580 176.600 -0.030 0.000 0.894 13 E CA -0.521 55.776 56.400 -0.173 0.000 0.746 13 E CB 0.180 29.847 29.700 -0.054 0.000 1.129 13 E HN 0.161 nan 8.360 nan 0.000 0.416 14 F N 0.940 120.883 119.950 -0.012 0.000 2.410 14 F HA 0.283 4.811 4.527 0.002 0.000 0.324 14 F C 0.952 176.766 175.800 0.023 0.000 1.093 14 F CA -1.279 56.725 58.000 0.007 0.000 1.028 14 F CB 1.261 40.259 39.000 -0.004 0.000 1.309 14 F HN 0.278 nan 8.300 nan 0.000 0.499 15 S N 0.462 116.315 115.700 0.256 0.000 2.499 15 S HA 0.328 4.801 4.470 0.005 0.000 0.279 15 S C 1.100 175.790 174.600 0.150 0.000 1.219 15 S CA -0.756 57.545 58.200 0.168 0.000 1.062 15 S CB 1.161 64.450 63.200 0.148 0.000 0.978 15 S HN 0.712 nan 8.310 nan 0.000 0.489 16 R N 1.229 121.808 120.500 0.132 0.000 2.204 16 R HA -0.080 4.263 4.340 0.005 0.000 0.253 16 R C -0.614 175.669 176.300 -0.029 0.000 1.172 16 R CA 1.322 57.458 56.100 0.060 0.000 0.994 16 R CB -0.158 30.180 30.300 0.064 0.000 0.874 16 R HN 0.688 nan 8.270 nan 0.000 0.462 17 F N -0.154 119.809 119.950 0.022 0.000 2.426 17 F HA 0.307 4.837 4.527 0.004 0.000 0.348 17 F C -0.308 175.475 175.800 -0.029 0.000 1.124 17 F CA -0.839 57.161 58.000 -0.001 0.000 1.008 17 F CB 1.792 40.788 39.000 -0.007 0.000 1.139 17 F HN -0.335 nan 8.300 nan 0.000 0.452 18 V N 5.085 125.042 119.914 0.072 0.000 2.539 18 V HA 0.335 4.458 4.120 0.005 0.000 0.292 18 V C 0.156 176.232 176.094 -0.031 0.000 1.045 18 V CA -0.787 61.499 62.300 -0.024 0.000 0.945 18 V CB 1.621 33.384 31.823 -0.101 0.000 0.993 18 V HN 0.572 nan 8.190 nan 0.000 0.464 19 M N 3.687 123.225 119.600 -0.104 0.000 2.129 19 M HA 0.474 4.957 4.480 0.005 0.000 0.348 19 M C 0.230 176.390 176.300 -0.232 0.000 1.116 19 M CA -0.271 54.890 55.300 -0.232 0.000 1.022 19 M CB 0.695 32.996 32.600 -0.497 0.000 1.599 19 M HN 0.810 nan 8.290 nan 0.000 0.449 20 G N 4.209 112.883 108.800 -0.211 0.000 2.343 20 G HA2 0.450 4.413 3.960 0.005 0.000 0.319 20 G HA3 0.450 4.413 3.960 0.005 0.000 0.319 20 G C -1.219 173.521 174.900 -0.267 0.000 1.126 20 G CA -0.226 44.775 45.100 -0.167 0.000 0.889 20 G HN 0.728 nan 8.290 nan 0.000 0.457 21 Y N 2.087 122.291 120.300 -0.160 0.000 2.783 21 Y HA 0.205 4.761 4.550 0.010 0.000 0.382 21 Y C 0.706 176.475 175.900 -0.219 0.000 1.076 21 Y CA -0.981 56.978 58.100 -0.236 0.000 1.530 21 Y CB 0.494 38.699 38.460 -0.425 0.000 1.546 21 Y HN 0.803 nan 8.280 nan 0.000 0.537 22 W N 0.847 121.903 121.300 -0.406 0.000 2.525 22 W HA 0.060 4.722 4.660 0.003 0.000 0.288 22 W C 1.025 177.216 176.519 -0.546 0.000 1.200 22 W CA 0.690 57.633 57.345 -0.670 0.000 1.349 22 W CB 0.108 29.086 29.460 -0.804 0.000 1.102 22 W HN 0.056 nan 8.180 nan 0.000 0.558 23 R N 0.914 121.055 120.500 -0.598 0.000 2.320 23 R HA 0.066 4.409 4.340 0.005 0.000 0.211 23 R C 1.806 177.327 176.300 -1.298 0.000 0.931 23 R CA 0.351 55.965 56.100 -0.810 0.000 1.071 23 R CB -0.944 29.115 30.300 -0.402 0.000 1.025 23 R HN 0.114 nan 8.270 nan 0.000 0.495 24 L N 0.192 120.587 121.223 -1.380 0.000 2.054 24 L HA -0.294 4.049 4.340 0.005 0.000 0.220 24 L C 1.545 178.027 176.870 -0.647 0.000 1.081 24 L CA 1.984 56.071 54.840 -1.255 0.000 0.780 24 L CB -0.303 41.510 42.059 -0.410 0.000 0.893 24 L HN 0.230 nan 8.230 nan 0.000 0.438 25 M N -0.892 118.460 119.600 -0.413 0.000 2.149 25 M HA -0.194 4.289 4.480 0.005 0.000 0.261 25 M C 1.886 178.066 176.300 -0.199 0.000 1.064 25 M CA 1.558 56.728 55.300 -0.217 0.000 1.102 25 M CB -1.442 31.063 32.600 -0.157 0.000 1.369 25 M HN 0.325 nan 8.290 nan 0.000 0.408 26 D N -1.066 119.155 120.400 -0.299 0.000 2.224 26 D HA -0.141 4.502 4.640 0.005 0.000 0.205 26 D C 1.832 178.159 176.300 0.044 0.000 0.965 26 D CA 0.746 54.660 54.000 -0.145 0.000 0.852 26 D CB -0.222 40.480 40.800 -0.164 0.000 0.947 26 D HN 0.428 nan 8.370 nan 0.000 0.494 27 W N 1.171 122.417 121.300 -0.091 0.000 2.699 27 W HA 0.088 4.751 4.660 0.005 0.000 0.249 27 W C 0.130 176.606 176.519 -0.072 0.000 1.280 27 W CA -0.197 57.086 57.345 -0.104 0.000 1.345 27 W CB -1.551 27.824 29.460 -0.142 0.000 1.128 27 W HN 0.041 nan 8.180 nan 0.000 0.642 28 N N 0.379 119.154 118.700 0.125 0.000 2.527 28 N HA -0.198 4.545 4.740 0.005 0.000 0.293 28 N C -0.656 174.911 175.510 0.094 0.000 1.283 28 N CA 0.331 53.426 53.050 0.075 0.000 0.702 28 N CB -1.076 37.440 38.487 0.048 0.000 0.937 28 N HN 0.010 nan 8.380 nan 0.000 0.536 29 M N 1.215 120.880 119.600 0.107 0.000 2.267 29 M HA 0.224 4.707 4.480 0.005 0.000 0.289 29 M C 0.012 176.368 176.300 0.093 0.000 1.043 29 M CA -0.706 54.660 55.300 0.110 0.000 0.928 29 M CB 2.025 34.724 32.600 0.165 0.000 1.613 29 M HN 0.331 nan 8.290 nan 0.000 0.450 30 S N 1.511 117.253 115.700 0.071 0.000 2.564 30 S HA 0.374 4.847 4.470 0.005 0.000 0.278 30 S C 1.232 175.871 174.600 0.064 0.000 1.333 30 S CA -0.103 58.131 58.200 0.056 0.000 1.048 30 S CB 1.330 64.556 63.200 0.043 0.000 0.900 30 S HN 0.822 nan 8.310 nan 0.000 0.505 31 A N 2.663 125.512 122.820 0.047 0.000 2.042 31 A HA -0.214 4.109 4.320 0.005 0.000 0.222 31 A C 2.286 179.891 177.584 0.036 0.000 1.167 31 A CA 1.693 53.750 52.037 0.033 0.000 0.649 31 A CB -0.771 18.231 19.000 0.004 0.000 0.809 31 A HN 0.850 nan 8.150 nan 0.000 0.457 32 R N -0.169 120.355 120.500 0.040 0.000 2.070 32 R HA -0.151 4.192 4.340 0.005 0.000 0.233 32 R C 2.207 178.545 176.300 0.063 0.000 1.137 32 R CA 2.170 58.295 56.100 0.042 0.000 0.945 32 R CB -0.645 29.677 30.300 0.036 0.000 0.845 32 R HN 0.769 nan 8.270 nan 0.000 0.430 33 Q N 0.383 120.229 119.800 0.075 0.000 2.020 33 Q HA -0.178 4.165 4.340 0.005 0.000 0.202 33 Q C 2.207 178.302 176.000 0.157 0.000 0.982 33 Q CA 1.541 57.404 55.803 0.099 0.000 0.838 33 Q CB -0.336 28.454 28.738 0.087 0.000 0.899 33 Q HN 0.190 nan 8.270 nan 0.000 0.423 34 L N 0.794 122.123 121.223 0.177 0.000 1.963 34 L HA -0.211 4.132 4.340 0.005 0.000 0.220 34 L C 2.205 179.226 176.870 0.253 0.000 1.076 34 L CA 1.747 56.754 54.840 0.278 0.000 0.772 34 L CB -0.889 41.313 42.059 0.239 0.000 0.892 34 L HN 0.023 nan 8.230 nan 0.000 0.435 35 V N -0.720 119.260 119.914 0.110 0.000 2.527 35 V HA -0.328 3.795 4.120 0.005 0.000 0.255 35 V C 2.789 178.923 176.094 0.068 0.000 1.081 35 V CA 1.863 64.185 62.300 0.036 0.000 1.092 35 V CB -0.963 30.855 31.823 -0.009 0.000 0.673 35 V HN 0.657 nan 8.190 nan 0.000 0.470 36 S N -1.016 114.757 115.700 0.122 0.000 2.357 36 S HA -0.134 4.339 4.470 0.005 0.000 0.221 36 S C 1.808 176.505 174.600 0.161 0.000 1.031 36 S CA 1.396 59.666 58.200 0.117 0.000 0.982 36 S CB -0.315 62.956 63.200 0.118 0.000 0.853 36 S HN 0.608 nan 8.310 nan 0.000 0.458 37 F N 2.375 122.382 119.950 0.095 0.000 2.102 37 F HA 0.020 4.549 4.527 0.003 0.000 0.298 37 F C 1.798 177.708 175.800 0.183 0.000 1.105 37 F CA 1.394 59.481 58.000 0.146 0.000 1.239 37 F CB -0.508 38.617 39.000 0.208 0.000 0.991 37 F HN 0.192 nan 8.300 nan 0.000 0.474 38 I N 0.033 120.692 120.570 0.149 0.000 2.530 38 I HA -0.262 3.911 4.170 0.005 0.000 0.257 38 I C 2.155 178.037 176.117 -0.393 0.000 1.179 38 I CA 1.368 62.603 61.300 -0.108 0.000 1.440 38 I CB -0.444 37.588 38.000 0.054 0.000 1.087 38 I HN 0.322 nan 8.210 nan 0.000 0.440 39 E N 0.575 120.659 120.200 -0.193 0.000 2.024 39 E HA -0.148 4.205 4.350 0.005 0.000 0.190 39 E C 2.026 178.524 176.600 -0.171 0.000 0.974 39 E CA 0.634 56.934 56.400 -0.166 0.000 0.810 39 E CB -0.021 29.646 29.700 -0.055 0.000 0.775 39 E HN 0.412 nan 8.360 nan 0.000 0.453 40 E N 0.252 120.390 120.200 -0.103 0.000 2.108 40 E HA -0.296 4.057 4.350 0.005 0.000 0.203 40 E C 2.073 178.617 176.600 -0.093 0.000 1.022 40 E CA 1.954 58.314 56.400 -0.068 0.000 0.823 40 E CB -0.314 29.381 29.700 -0.009 0.000 0.744 40 E HN 0.407 nan 8.360 nan 0.000 0.456 41 H N 0.678 119.598 119.070 -0.250 0.000 2.395 41 H HA -0.067 4.492 4.556 0.004 0.000 0.299 41 H C 1.731 176.975 175.328 -0.140 0.000 1.070 41 H CA 1.398 57.285 56.048 -0.269 0.000 1.356 41 H CB -0.395 29.048 29.762 -0.531 0.000 1.401 41 H HN 0.174 nan 8.280 nan 0.000 0.524 42 L N -1.352 119.664 121.223 -0.344 0.000 2.627 42 L HA 0.285 4.628 4.340 0.005 0.000 0.232 42 L C 0.533 177.371 176.870 -0.054 0.000 1.150 42 L CA 0.456 55.225 54.840 -0.118 0.000 0.917 42 L CB -0.123 41.805 42.059 -0.218 0.000 1.104 42 L HN 0.101 nan 8.230 nan 0.000 0.445 43 D N -0.177 120.190 120.400 -0.054 0.000 2.367 43 D HA 0.168 4.811 4.640 0.005 0.000 0.207 43 D C 1.962 178.257 176.300 -0.008 0.000 1.034 43 D CA 0.584 54.567 54.000 -0.027 0.000 0.861 43 D CB 0.578 41.359 40.800 -0.032 0.000 0.943 43 D HN 0.445 nan 8.370 nan 0.000 0.515 44 L N -0.686 120.536 121.223 -0.001 0.000 2.307 44 L HA 0.210 4.553 4.340 0.005 0.000 0.211 44 L C 1.779 178.657 176.870 0.013 0.000 1.099 44 L CA 0.925 55.762 54.840 -0.004 0.000 0.816 44 L CB 0.246 42.291 42.059 -0.022 0.000 0.952 44 L HN 0.128 nan 8.230 nan 0.000 0.455 45 G N -0.964 107.860 108.800 0.040 0.000 2.425 45 G HA2 -0.178 3.785 3.960 0.005 0.000 0.177 45 G HA3 -0.178 3.785 3.960 0.005 0.000 0.177 45 G C 0.124 175.082 174.900 0.097 0.000 0.999 45 G CA -0.310 44.826 45.100 0.060 0.000 0.723 45 G HN -0.031 nan 8.290 nan 0.000 0.491 46 V N 3.534 123.521 119.914 0.121 0.000 2.341 46 V HA 0.377 4.500 4.120 0.005 0.000 0.248 46 V C 1.667 177.903 176.094 0.236 0.000 1.107 46 V CA 1.373 63.772 62.300 0.165 0.000 1.069 46 V CB 0.122 32.016 31.823 0.118 0.000 1.177 46 V HN 0.612 nan 8.190 nan 0.000 0.492 47 T N -0.200 114.456 114.554 0.169 0.000 3.015 47 T HA 0.046 4.399 4.350 0.005 0.000 0.250 47 T C 0.802 175.592 174.700 0.150 0.000 1.057 47 T CA 0.008 62.205 62.100 0.161 0.000 1.066 47 T CB 0.075 69.016 68.868 0.122 0.000 0.959 47 T HN 0.502 nan 8.240 nan 0.000 0.488 48 T N 3.882 118.484 114.554 0.080 0.000 2.794 48 T HA 0.558 4.911 4.350 0.005 0.000 0.296 48 T C -0.045 174.634 174.700 -0.035 0.000 0.949 48 T CA -0.596 61.458 62.100 -0.077 0.000 1.101 48 T CB 1.277 69.945 68.868 -0.333 0.000 0.905 48 T HN 0.448 nan 8.240 nan 0.000 0.516 49 V N 0.626 120.534 119.914 -0.010 0.000 2.555 49 V HA 0.669 4.792 4.120 0.005 0.000 0.302 49 V C -0.674 175.369 176.094 -0.085 0.000 1.038 49 V CA -1.154 61.178 62.300 0.052 0.000 0.887 49 V CB 1.862 33.805 31.823 0.200 0.000 0.991 49 V HN 0.719 nan 8.190 nan 0.000 0.434 50 D N 2.558 122.883 120.400 -0.125 0.000 2.177 50 D HA 0.565 5.208 4.640 0.005 0.000 0.247 50 D C -0.416 175.731 176.300 -0.254 0.000 1.063 50 D CA 0.080 53.991 54.000 -0.149 0.000 0.867 50 D CB 0.773 41.514 40.800 -0.100 0.000 1.168 50 D HN 0.807 nan 8.370 nan 0.000 0.445 51 H N 0.838 119.890 119.070 -0.030 0.000 2.943 51 H HA 0.835 5.397 4.556 0.010 0.000 0.323 51 H C -1.119 174.027 175.328 -0.304 0.000 1.296 51 H CA -0.851 55.181 56.048 -0.027 0.000 1.155 51 H CB 1.765 31.458 29.762 -0.116 0.000 1.882 51 H HN 0.500 nan 8.280 nan 0.000 0.553 52 A N 0.321 122.931 122.820 -0.350 0.000 2.601 52 A HA 0.248 4.571 4.320 0.005 0.000 0.291 52 A C 0.324 177.660 177.584 -0.413 0.000 1.075 52 A CA -0.252 51.327 52.037 -0.763 0.000 0.671 52 A CB 1.397 19.285 19.000 -1.854 0.000 1.277 52 A HN 0.630 nan 8.150 nan 0.000 0.417 53 D N 0.397 120.663 120.400 -0.224 0.000 2.212 53 D HA -0.218 4.425 4.640 0.005 0.000 0.197 53 D C 1.778 178.077 176.300 -0.001 0.000 1.004 53 D CA 2.650 56.660 54.000 0.018 0.000 0.864 53 D CB -0.174 40.713 40.800 0.146 0.000 1.027 53 D HN 0.767 nan 8.370 nan 0.000 0.455 54 I N -1.927 118.554 120.570 -0.149 0.000 2.916 54 I HA -0.105 4.068 4.170 0.005 0.000 0.267 54 I C 0.151 176.149 176.117 -0.197 0.000 1.263 54 I CA 0.098 61.090 61.300 -0.513 0.000 1.471 54 I CB -0.672 37.127 38.000 -0.334 0.000 1.089 54 I HN -0.119 nan 8.210 nan 0.000 0.468 55 Y N 3.629 123.888 120.300 -0.067 0.000 2.865 55 Y HA 0.187 4.740 4.550 0.006 0.000 0.338 55 Y C 1.684 177.610 175.900 0.043 0.000 1.269 55 Y CA 0.472 58.620 58.100 0.081 0.000 1.585 55 Y CB -0.763 37.791 38.460 0.157 0.000 1.224 55 Y HN 0.434 nan 8.280 nan 0.000 0.554 56 G N 2.258 111.168 108.800 0.184 0.000 2.176 56 G HA2 -0.026 3.937 3.960 0.005 0.000 0.252 56 G HA3 -0.026 3.937 3.960 0.005 0.000 0.252 56 G C 0.848 175.775 174.900 0.044 0.000 1.024 56 G CA 0.577 45.705 45.100 0.046 0.000 0.755 56 G HN 1.866 nan 8.290 nan 0.000 0.507 57 G N -1.116 107.691 108.800 0.011 0.000 2.225 57 G HA2 -0.044 3.919 3.960 0.005 0.000 0.264 57 G HA3 -0.044 3.919 3.960 0.005 0.000 0.264 57 G C 0.622 175.633 174.900 0.185 0.000 1.060 57 G CA 0.828 45.955 45.100 0.044 0.000 0.833 57 G HN 2.112 nan 8.290 nan 0.000 0.498 58 Y N -3.020 117.347 120.300 0.112 0.000 4.272 58 Y HA -0.287 4.265 4.550 0.003 0.000 0.232 58 Y C 1.689 177.631 175.900 0.070 0.000 1.149 58 Y CA 1.805 59.958 58.100 0.088 0.000 1.961 58 Y CB -2.030 36.469 38.460 0.065 0.000 1.611 58 Y HN 0.590 nan 8.280 nan 0.000 0.682 59 Q N -2.233 117.670 119.800 0.172 0.000 2.431 59 Q HA 0.035 4.378 4.340 0.005 0.000 0.244 59 Q C 2.013 178.075 176.000 0.103 0.000 0.880 59 Q CA 0.785 56.660 55.803 0.119 0.000 0.954 59 Q CB 0.041 28.829 28.738 0.083 0.000 1.105 59 Q HN 0.609 nan 8.270 nan 0.000 0.558 60 C N 1.832 121.205 119.300 0.122 0.000 2.401 60 C HA -0.168 4.295 4.460 0.005 0.000 0.276 60 C C 2.300 177.366 174.990 0.127 0.000 1.233 60 C CA 1.190 60.294 59.018 0.143 0.000 1.753 60 C CB -0.655 27.217 27.740 0.221 0.000 2.029 60 C HN 0.529 nan 8.230 nan 0.000 0.478 61 E N 0.899 121.136 120.200 0.061 0.000 2.017 61 E HA -0.184 4.169 4.350 0.005 0.000 0.193 61 E C 2.462 179.058 176.600 -0.007 0.000 0.997 61 E CA 1.402 57.737 56.400 -0.109 0.000 0.804 61 E CB -0.391 29.259 29.700 -0.083 0.000 0.757 61 E HN 0.659 nan 8.360 nan 0.000 0.448 62 A N 1.783 124.624 122.820 0.035 0.000 1.892 62 A HA -0.225 4.098 4.320 0.005 0.000 0.218 62 A C 2.460 180.074 177.584 0.051 0.000 1.188 62 A CA 2.151 54.212 52.037 0.039 0.000 0.631 62 A CB -0.882 18.146 19.000 0.047 0.000 0.822 62 A HN 0.315 nan 8.150 nan 0.000 0.447 63 A N -1.578 121.287 122.820 0.075 0.000 1.908 63 A HA -0.115 4.208 4.320 0.005 0.000 0.218 63 A C 2.071 179.722 177.584 0.111 0.000 1.181 63 A CA 1.775 53.862 52.037 0.084 0.000 0.627 63 A CB -0.703 18.352 19.000 0.092 0.000 0.818 63 A HN 0.727 nan 8.150 nan 0.000 0.445 64 F N 0.942 120.863 119.950 -0.048 0.000 2.259 64 F HA 0.090 4.618 4.527 0.001 0.000 0.298 64 F C 2.213 177.957 175.800 -0.094 0.000 1.088 64 F CA 1.150 59.099 58.000 -0.086 0.000 1.358 64 F CB -0.459 38.441 39.000 -0.167 0.000 1.040 64 F HN 0.198 nan 8.300 nan 0.000 0.505 65 G N -0.346 108.448 108.800 -0.010 0.000 2.509 65 G HA2 -0.164 3.798 3.960 0.005 0.000 0.218 65 G HA3 -0.164 3.798 3.960 0.005 0.000 0.218 65 G C 1.455 176.286 174.900 -0.115 0.000 1.124 65 G CA 0.489 45.535 45.100 -0.090 0.000 0.776 65 G HN 0.303 nan 8.290 nan 0.000 0.547 66 E N 0.801 120.949 120.200 -0.086 0.000 2.216 66 E HA 0.057 4.410 4.350 0.005 0.000 0.192 66 E C 2.748 179.286 176.600 -0.104 0.000 0.988 66 E CA 0.793 57.153 56.400 -0.066 0.000 0.834 66 E CB -0.218 29.467 29.700 -0.025 0.000 0.772 66 E HN 0.387 nan 8.360 nan 0.000 0.479 67 A N 1.290 124.000 122.820 -0.183 0.000 1.872 67 A HA -0.047 4.276 4.320 0.005 0.000 0.214 67 A C 2.311 179.738 177.584 -0.261 0.000 1.187 67 A CA 0.690 52.594 52.037 -0.222 0.000 0.614 67 A CB -0.594 18.211 19.000 -0.324 0.000 0.826 67 A HN 0.154 nan 8.150 nan 0.000 0.442 68 L N -0.607 120.401 121.223 -0.358 0.000 2.201 68 L HA -0.161 4.182 4.340 0.005 0.000 0.212 68 L C 2.456 179.236 176.870 -0.150 0.000 1.105 68 L CA 1.249 55.921 54.840 -0.280 0.000 0.775 68 L CB -0.419 41.469 42.059 -0.285 0.000 0.913 68 L HN 0.384 nan 8.230 nan 0.000 0.440 69 K N 0.506 120.835 120.400 -0.117 0.000 2.062 69 K HA -0.126 4.196 4.320 0.005 0.000 0.205 69 K C 1.746 178.324 176.600 -0.037 0.000 1.051 69 K CA 1.195 57.445 56.287 -0.062 0.000 0.941 69 K CB -0.137 32.334 32.500 -0.049 0.000 0.719 69 K HN 0.253 nan 8.250 nan 0.000 0.440 70 L N -2.672 118.527 121.223 -0.041 0.000 2.592 70 L HA 0.349 4.692 4.340 0.005 0.000 0.227 70 L C 0.462 177.343 176.870 0.018 0.000 1.127 70 L CA 0.352 55.186 54.840 -0.009 0.000 0.884 70 L CB 0.710 42.764 42.059 -0.009 0.000 1.065 70 L HN -0.104 nan 8.230 nan 0.000 0.457 71 A N 0.328 123.142 122.820 -0.010 0.000 3.474 71 A HA 0.534 4.857 4.320 0.005 0.000 0.251 71 A C -2.048 175.479 177.584 -0.095 0.000 1.062 71 A CA -0.356 51.689 52.037 0.013 0.000 0.945 71 A CB 0.006 18.948 19.000 -0.096 0.000 1.296 71 A HN 0.139 nan 8.150 nan 0.000 0.592 72 P HA -0.165 nan 4.420 nan 0.000 0.234 72 P C 0.734 178.047 177.300 0.022 0.000 1.167 72 P CA 0.989 64.089 63.100 0.000 0.000 0.763 72 P CB -0.348 31.370 31.700 0.030 0.000 0.835 73 H N -1.288 117.763 119.070 -0.031 0.000 2.556 73 H HA 0.171 4.729 4.556 0.003 0.000 0.268 73 H C 1.603 176.917 175.328 -0.022 0.000 0.996 73 H CA 0.036 56.071 56.048 -0.021 0.000 1.157 73 H CB -0.942 28.808 29.762 -0.019 0.000 1.355 73 H HN 0.179 nan 8.280 nan 0.000 0.597 74 L N -0.019 120.999 121.223 -0.341 0.000 2.130 74 L HA 0.008 4.351 4.340 0.005 0.000 0.200 74 L C 2.848 179.653 176.870 -0.108 0.000 1.075 74 L CA 0.581 55.258 54.840 -0.272 0.000 0.768 74 L CB -0.359 41.497 42.059 -0.338 0.000 0.933 74 L HN 0.158 nan 8.230 nan 0.000 0.451 75 R N 1.542 121.994 120.500 -0.079 0.000 2.189 75 R HA -0.274 4.069 4.340 0.005 0.000 0.252 75 R C 1.941 178.258 176.300 0.028 0.000 1.134 75 R CA 2.377 58.469 56.100 -0.013 0.000 0.954 75 R CB -0.541 29.760 30.300 0.002 0.000 0.890 75 R HN 0.404 nan 8.270 nan 0.000 0.443 76 E N -0.372 119.849 120.200 0.035 0.000 2.267 76 E HA -0.155 4.198 4.350 0.005 0.000 0.197 76 E C 1.695 178.326 176.600 0.052 0.000 0.998 76 E CA 1.428 57.862 56.400 0.057 0.000 0.830 76 E CB -0.181 29.548 29.700 0.049 0.000 0.751 76 E HN 0.410 nan 8.360 nan 0.000 0.491 77 R N 0.377 120.895 120.500 0.030 0.000 2.310 77 R HA 0.205 4.548 4.340 0.005 0.000 0.202 77 R C 0.603 176.933 176.300 0.050 0.000 0.933 77 R CA 0.260 56.378 56.100 0.030 0.000 1.054 77 R CB -0.322 29.977 30.300 -0.003 0.000 0.985 77 R HN 0.344 nan 8.270 nan 0.000 0.489 78 M N -1.571 118.071 119.600 0.070 0.000 2.664 78 M HA 0.520 5.003 4.480 0.005 0.000 0.279 78 M C -1.693 174.675 176.300 0.113 0.000 1.275 78 M CA -1.092 54.269 55.300 0.102 0.000 0.829 78 M CB 2.324 34.999 32.600 0.126 0.000 1.727 78 M HN -0.337 nan 8.290 nan 0.000 0.459 79 E N 1.441 121.714 120.200 0.122 0.000 2.176 79 E HA 0.647 5.000 4.350 0.005 0.000 0.267 79 E C -1.312 175.316 176.600 0.047 0.000 0.893 79 E CA -0.313 56.169 56.400 0.136 0.000 0.761 79 E CB 2.503 32.383 29.700 0.300 0.000 1.133 79 E HN 0.548 nan 8.360 nan 0.000 0.409 80 I N 2.921 123.506 120.570 0.025 0.000 2.336 80 I HA 0.358 4.531 4.170 0.005 0.000 0.292 80 I C -0.694 175.406 176.117 -0.028 0.000 0.991 80 I CA -1.055 60.250 61.300 0.008 0.000 1.227 80 I CB 1.241 39.244 38.000 0.005 0.000 1.366 80 I HN 0.185 nan 8.210 nan 0.000 0.466 81 V N 5.230 125.111 119.914 -0.054 0.000 2.495 81 V HA 0.558 4.681 4.120 0.005 0.000 0.298 81 V C -0.165 175.895 176.094 -0.056 0.000 1.031 81 V CA -0.253 62.001 62.300 -0.077 0.000 0.871 81 V CB 1.890 33.613 31.823 -0.167 0.000 0.988 81 V HN 0.820 nan 8.190 nan 0.000 0.432 82 S N 3.658 119.310 115.700 -0.080 0.000 2.638 82 S HA 0.782 5.255 4.470 0.005 0.000 0.274 82 S C -1.211 173.297 174.600 -0.153 0.000 1.157 82 S CA -0.761 57.373 58.200 -0.110 0.000 0.826 82 S CB 2.069 65.226 63.200 -0.071 0.000 1.139 82 S HN 0.747 nan 8.310 nan 0.000 0.474 83 K N 0.041 120.304 120.400 -0.227 0.000 2.372 83 K HA 0.881 5.204 4.320 0.005 0.000 0.251 83 K C -1.366 175.204 176.600 -0.050 0.000 1.055 83 K CA -0.892 55.276 56.287 -0.198 0.000 0.879 83 K CB 1.483 33.666 32.500 -0.527 0.000 1.384 83 K HN 0.943 nan 8.250 nan 0.000 0.465 84 C N -2.719 116.633 119.300 0.087 0.000 3.289 84 C HA 0.801 5.264 4.460 0.005 0.000 0.354 84 C C 0.397 175.530 174.990 0.238 0.000 1.201 84 C CA 0.282 59.421 59.018 0.202 0.000 1.199 84 C CB 0.672 28.542 27.740 0.217 0.000 1.511 84 C HN 1.103 nan 8.230 nan 0.000 0.506 85 G N 1.212 110.151 108.800 0.232 0.000 2.321 85 G HA2 0.072 4.035 3.960 0.005 0.000 0.174 85 G HA3 0.072 4.035 3.960 0.005 0.000 0.174 85 G C -0.550 174.384 174.900 0.056 0.000 1.008 85 G CA 0.217 45.383 45.100 0.110 0.000 0.739 85 G HN 1.142 nan 8.290 nan 0.000 0.502 86 I N 0.891 121.507 120.570 0.075 0.000 2.646 86 I HA 0.709 4.882 4.170 0.005 0.000 0.299 86 I C 0.053 176.161 176.117 -0.017 0.000 1.036 86 I CA -1.169 60.155 61.300 0.041 0.000 1.074 86 I CB 2.328 40.278 38.000 -0.084 0.000 1.258 86 I HN 0.168 nan 8.210 nan 0.000 0.430 87 A N 3.761 126.478 122.820 -0.172 0.000 2.360 87 A HA 0.607 4.930 4.320 0.005 0.000 0.309 87 A C -0.220 177.298 177.584 -0.111 0.000 1.311 87 A CA -0.402 51.505 52.037 -0.217 0.000 0.805 87 A CB 0.594 19.124 19.000 -0.783 0.000 1.144 87 A HN 0.667 nan 8.150 nan 0.000 0.486 88 T N 1.324 115.925 114.554 0.079 0.000 2.868 88 T HA 0.312 4.664 4.350 0.005 0.000 0.292 88 T C 1.669 176.457 174.700 0.146 0.000 1.028 88 T CA 0.719 62.864 62.100 0.076 0.000 1.059 88 T CB 0.833 69.710 68.868 0.016 0.000 0.991 88 T HN 0.776 nan 8.240 nan 0.000 0.531 89 T N -0.941 113.680 114.554 0.112 0.000 3.272 89 T HA 0.250 4.603 4.350 0.005 0.000 0.250 89 T C 1.636 176.412 174.700 0.126 0.000 1.082 89 T CA 0.095 62.264 62.100 0.116 0.000 0.968 89 T CB -0.217 68.700 68.868 0.081 0.000 1.015 89 T HN 0.541 nan 8.240 nan 0.000 0.563 90 A N 1.236 124.162 122.820 0.178 0.000 2.239 90 A HA 0.243 4.566 4.320 0.005 0.000 0.209 90 A C 1.129 178.830 177.584 0.194 0.000 1.171 90 A CA -0.010 52.143 52.037 0.194 0.000 0.768 90 A CB -0.153 18.999 19.000 0.254 0.000 0.790 90 A HN 0.518 nan 8.150 nan 0.000 0.478 91 R N -0.550 120.054 120.500 0.173 0.000 2.670 91 R HA 0.299 4.642 4.340 0.005 0.000 0.289 91 R C 0.695 177.041 176.300 0.077 0.000 0.965 91 R CA -0.013 56.143 56.100 0.092 0.000 0.899 91 R CB 1.181 31.507 30.300 0.043 0.000 1.173 91 R HN 0.567 nan 8.270 nan 0.000 0.456 92 E N 1.602 121.831 120.200 0.049 0.000 2.110 92 E HA -0.247 4.106 4.350 0.005 0.000 0.193 92 E C 0.397 177.024 176.600 0.045 0.000 0.988 92 E CA 1.522 57.948 56.400 0.042 0.000 0.804 92 E CB 0.072 29.788 29.700 0.028 0.000 0.745 92 E HN 0.583 nan 8.360 nan 0.000 0.458 93 E N 1.688 121.917 120.200 0.048 0.000 2.038 93 E HA -0.117 4.236 4.350 0.005 0.000 0.195 93 E C 0.319 176.966 176.600 0.078 0.000 1.000 93 E CA 1.159 57.592 56.400 0.054 0.000 0.803 93 E CB -0.231 29.505 29.700 0.060 0.000 0.750 93 E HN 0.282 nan 8.360 nan 0.000 0.448 94 N N 1.978 120.755 118.700 0.130 0.000 2.434 94 N HA -0.022 4.721 4.740 0.005 0.000 0.273 94 N C 0.714 176.296 175.510 0.119 0.000 1.210 94 N CA 0.157 53.331 53.050 0.206 0.000 0.992 94 N CB 1.306 39.971 38.487 0.297 0.000 1.355 94 N HN 0.107 nan 8.380 nan 0.000 0.495 95 V N 0.281 120.226 119.914 0.051 0.000 3.380 95 V HA 0.248 4.371 4.120 0.005 0.000 0.268 95 V C 0.772 176.881 176.094 0.025 0.000 1.168 95 V CA 0.752 63.068 62.300 0.027 0.000 1.156 95 V CB -0.538 31.283 31.823 -0.003 0.000 0.785 95 V HN 0.513 nan 8.190 nan 0.000 0.487 96 I N -0.470 120.126 120.570 0.044 0.000 2.918 96 I HA 0.717 4.890 4.170 0.005 0.000 0.301 96 I C 0.362 176.588 176.117 0.182 0.000 1.312 96 I CA -0.619 60.710 61.300 0.049 0.000 1.007 96 I CB 1.946 39.928 38.000 -0.029 0.000 1.281 96 I HN 0.135 nan 8.210 nan 0.000 0.440 97 G N 5.055 113.918 108.800 0.106 0.000 2.361 97 G HA2 0.495 4.457 3.960 0.005 0.000 0.260 97 G HA3 0.495 4.457 3.960 0.005 0.000 0.260 97 G C -0.547 174.387 174.900 0.057 0.000 1.261 97 G CA 0.109 45.254 45.100 0.075 0.000 0.897 97 G HN 0.868 nan 8.290 nan 0.000 0.499 98 H N 0.565 119.518 119.070 -0.195 0.000 3.318 98 H HA 0.483 5.043 4.556 0.005 0.000 0.291 98 H C -1.700 173.456 175.328 -0.288 0.000 1.628 98 H CA -1.051 54.795 56.048 -0.336 0.000 1.202 98 H CB 0.575 30.233 29.762 -0.173 0.000 1.802 98 H HN 0.362 nan 8.280 nan 0.000 0.671 99 Y N -0.574 119.697 120.300 -0.049 0.000 2.536 99 Y HA 0.603 5.156 4.550 0.004 0.000 0.347 99 Y C 0.011 175.836 175.900 -0.125 0.000 1.000 99 Y CA -1.495 56.529 58.100 -0.127 0.000 1.051 99 Y CB 2.011 40.445 38.460 -0.044 0.000 1.259 99 Y HN 0.468 nan 8.280 nan 0.000 0.468 100 I N 1.512 122.045 120.570 -0.062 0.000 2.796 100 I HA 0.134 4.307 4.170 0.005 0.000 0.279 100 I C 0.182 176.173 176.117 -0.211 0.000 1.289 100 I CA -0.274 60.892 61.300 -0.225 0.000 1.021 100 I CB 1.056 38.696 38.000 -0.601 0.000 1.414 100 I HN 0.724 nan 8.210 nan 0.000 0.562 101 T N -2.096 112.430 114.554 -0.047 0.000 3.366 101 T HA 0.067 4.420 4.350 0.005 0.000 0.249 101 T C 0.275 174.978 174.700 0.005 0.000 1.028 101 T CA -0.432 61.663 62.100 -0.007 0.000 0.938 101 T CB -0.491 68.366 68.868 -0.019 0.000 1.046 101 T HN 0.425 nan 8.240 nan 0.000 0.587 102 D N 1.342 121.756 120.400 0.023 0.000 2.425 102 D HA 0.105 4.748 4.640 0.005 0.000 0.247 102 D C 1.595 177.938 176.300 0.072 0.000 1.147 102 D CA -0.614 53.414 54.000 0.047 0.000 0.879 102 D CB 0.906 41.748 40.800 0.070 0.000 1.179 102 D HN -0.040 nan 8.370 nan 0.000 0.456 103 R N 3.438 123.953 120.500 0.026 0.000 2.143 103 R HA -0.269 4.073 4.340 0.005 0.000 0.239 103 R C 0.797 177.125 176.300 0.046 0.000 1.126 103 R CA 2.514 58.622 56.100 0.014 0.000 0.927 103 R CB -0.843 29.448 30.300 -0.015 0.000 0.860 103 R HN 0.647 nan 8.270 nan 0.000 0.433 104 D N -0.789 119.636 120.400 0.042 0.000 2.178 104 D HA -0.156 4.487 4.640 0.005 0.000 0.201 104 D C 1.888 178.229 176.300 0.067 0.000 0.980 104 D CA 1.237 55.259 54.000 0.036 0.000 0.842 104 D CB -0.304 40.510 40.800 0.023 0.000 0.948 104 D HN 0.435 nan 8.370 nan 0.000 0.472 105 H N 0.485 119.574 119.070 0.031 0.000 2.357 105 H HA -0.049 4.512 4.556 0.009 0.000 0.301 105 H C 2.084 177.453 175.328 0.068 0.000 1.082 105 H CA 1.036 57.112 56.048 0.046 0.000 1.342 105 H CB -0.231 29.562 29.762 0.052 0.000 1.389 105 H HN 0.177 nan 8.280 nan 0.000 0.511 106 I N 0.906 121.618 120.570 0.236 0.000 2.076 106 I HA -0.316 3.857 4.170 0.005 0.000 0.237 106 I C 2.713 178.902 176.117 0.120 0.000 1.059 106 I CA 1.460 62.891 61.300 0.217 0.000 1.317 106 I CB -0.389 37.753 38.000 0.237 0.000 1.037 106 I HN 0.182 nan 8.210 nan 0.000 0.398 107 I N 0.536 121.182 120.570 0.126 0.000 2.502 107 I HA -0.334 3.839 4.170 0.005 0.000 0.258 107 I C 2.576 178.728 176.117 0.058 0.000 1.172 107 I CA 1.343 62.722 61.300 0.131 0.000 1.430 107 I CB -0.543 37.521 38.000 0.107 0.000 1.086 107 I HN 0.320 nan 8.210 nan 0.000 0.440 108 K N 0.844 121.229 120.400 -0.026 0.000 2.021 108 K HA -0.092 4.231 4.320 0.005 0.000 0.205 108 K C 2.298 178.839 176.600 -0.098 0.000 1.047 108 K CA 1.401 57.639 56.287 -0.082 0.000 0.943 108 K CB 0.086 32.489 32.500 -0.162 0.000 0.725 108 K HN 0.124 nan 8.250 nan 0.000 0.439 109 S N 0.841 116.442 115.700 -0.165 0.000 2.382 109 S HA -0.112 4.361 4.470 0.005 0.000 0.228 109 S C 1.959 176.564 174.600 0.008 0.000 1.027 109 S CA 1.135 59.281 58.200 -0.090 0.000 0.991 109 S CB -0.155 63.007 63.200 -0.064 0.000 0.823 109 S HN 0.486 nan 8.310 nan 0.000 0.469 110 A N 1.937 124.786 122.820 0.049 0.000 1.855 110 A HA -0.124 4.199 4.320 0.005 0.000 0.215 110 A C 1.941 179.551 177.584 0.044 0.000 1.191 110 A CA 1.330 53.409 52.037 0.070 0.000 0.613 110 A CB -0.585 18.494 19.000 0.132 0.000 0.829 110 A HN 0.546 nan 8.150 nan 0.000 0.442 111 E N -0.898 119.331 120.200 0.048 0.000 2.265 111 E HA -0.222 4.131 4.350 0.005 0.000 0.196 111 E C 2.076 178.685 176.600 0.015 0.000 0.996 111 E CA 1.145 57.567 56.400 0.037 0.000 0.832 111 E CB -0.071 29.658 29.700 0.049 0.000 0.756 111 E HN 0.675 nan 8.360 nan 0.000 0.491 112 Q N 0.581 120.384 119.800 0.004 0.000 2.096 112 Q HA -0.046 4.297 4.340 0.005 0.000 0.197 112 Q C 2.043 178.044 176.000 0.001 0.000 0.964 112 Q CA 1.400 57.202 55.803 -0.003 0.000 0.838 112 Q CB 0.024 28.754 28.738 -0.015 0.000 0.906 112 Q HN 0.029 nan 8.270 nan 0.000 0.444 113 S N 0.353 116.054 115.700 0.001 0.000 2.368 113 S HA -0.109 4.364 4.470 0.005 0.000 0.225 113 S C 1.604 176.191 174.600 -0.022 0.000 1.030 113 S CA 1.034 59.225 58.200 -0.014 0.000 0.999 113 S CB -0.290 62.898 63.200 -0.020 0.000 0.844 113 S HN 0.303 nan 8.310 nan 0.000 0.459 114 L N 1.351 122.567 121.223 -0.011 0.000 2.042 114 L HA -0.032 4.311 4.340 0.005 0.000 0.210 114 L C 2.158 179.024 176.870 -0.006 0.000 1.076 114 L CA 1.535 56.369 54.840 -0.009 0.000 0.749 114 L CB -1.398 40.666 42.059 0.007 0.000 0.893 114 L HN 0.338 nan 8.230 nan 0.000 0.432 115 I N -0.178 120.391 120.570 -0.002 0.000 2.252 115 I HA -0.289 3.884 4.170 0.005 0.000 0.245 115 I C 2.200 178.314 176.117 -0.005 0.000 1.102 115 I CA 0.919 62.218 61.300 -0.002 0.000 1.385 115 I CB -0.212 37.789 38.000 0.000 0.000 1.064 115 I HN 0.378 nan 8.210 nan 0.000 0.414 116 N N 0.936 119.633 118.700 -0.006 0.000 2.142 116 N HA -0.096 4.647 4.740 0.005 0.000 0.186 116 N C 1.762 177.265 175.510 -0.011 0.000 1.023 116 N CA 1.236 54.283 53.050 -0.004 0.000 0.852 116 N CB -0.234 38.254 38.487 0.001 0.000 0.998 116 N HN 0.351 nan 8.380 nan 0.000 0.424 117 L N 0.951 122.163 121.223 -0.019 0.000 2.599 117 L HA 0.202 4.545 4.340 0.005 0.000 0.230 117 L C 0.651 177.508 176.870 -0.022 0.000 1.141 117 L CA -0.131 54.707 54.840 -0.003 0.000 0.877 117 L CB -0.381 41.678 42.059 0.000 0.000 1.009 117 L HN 0.038 nan 8.230 nan 0.000 0.447 118 A N 0.377 123.184 122.820 -0.023 0.000 2.745 118 A HA -0.223 4.100 4.320 0.005 0.000 0.296 118 A C 0.532 178.105 177.584 -0.019 0.000 1.500 118 A CA 1.285 53.307 52.037 -0.024 0.000 0.766 118 A CB -2.023 16.952 19.000 -0.041 0.000 1.030 118 A HN 0.391 nan 8.150 nan 0.000 0.489 119 T N -1.070 113.478 114.554 -0.010 0.000 2.907 119 T HA 0.532 4.885 4.350 0.005 0.000 0.292 119 T C 0.917 175.636 174.700 0.031 0.000 1.043 119 T CA 0.134 62.235 62.100 0.001 0.000 1.003 119 T CB 1.018 69.863 68.868 -0.039 0.000 1.084 119 T HN 0.614 nan 8.240 nan 0.000 0.483 120 D N 1.565 122.024 120.400 0.098 0.000 2.349 120 D HA 0.003 4.646 4.640 0.005 0.000 0.215 120 D C 0.400 176.806 176.300 0.177 0.000 1.016 120 D CA 0.264 54.332 54.000 0.113 0.000 0.870 120 D CB 0.127 40.983 40.800 0.094 0.000 0.917 120 D HN 0.746 nan 8.370 nan 0.000 0.524 121 H N -1.705 117.347 119.070 -0.030 0.000 3.003 121 H HA 0.461 5.012 4.556 -0.009 0.000 0.327 121 H C -1.741 173.562 175.328 -0.041 0.000 1.353 121 H CA -0.982 55.038 56.048 -0.047 0.000 1.142 121 H CB 0.618 30.340 29.762 -0.068 0.000 1.864 121 H HN -0.120 nan 8.280 nan 0.000 0.529 122 L N 0.867 121.973 121.223 -0.195 0.000 2.330 122 L HA 0.283 4.626 4.340 0.005 0.000 0.271 122 L C 0.631 177.387 176.870 -0.189 0.000 1.013 122 L CA -0.726 53.976 54.840 -0.231 0.000 0.816 122 L CB 1.814 43.789 42.059 -0.140 0.000 1.287 122 L HN 0.663 nan 8.230 nan 0.000 0.435 123 D N 1.129 121.457 120.400 -0.119 0.000 2.277 123 D HA 0.175 4.818 4.640 0.005 0.000 0.209 123 D C 0.053 176.353 176.300 -0.000 0.000 0.970 123 D CA 0.993 54.999 54.000 0.010 0.000 0.874 123 D CB 1.256 42.157 40.800 0.168 0.000 0.982 123 D HN 0.156 nan 8.370 nan 0.000 0.504 124 L N 1.386 122.596 121.223 -0.020 0.000 2.470 124 L HA 0.384 4.727 4.340 0.005 0.000 0.268 124 L C -1.559 175.234 176.870 -0.128 0.000 0.964 124 L CA -0.439 54.366 54.840 -0.058 0.000 0.839 124 L CB 3.067 45.211 42.059 0.141 0.000 1.276 124 L HN -0.126 nan 8.230 nan 0.000 0.403 125 L N 4.760 125.854 121.223 -0.214 0.000 2.333 125 L HA 0.529 4.872 4.340 0.005 0.000 0.280 125 L C -1.527 175.318 176.870 -0.042 0.000 1.004 125 L CA -0.776 53.997 54.840 -0.111 0.000 0.820 125 L CB 1.862 43.871 42.059 -0.083 0.000 1.247 125 L HN 0.455 nan 8.230 nan 0.000 0.416 126 L N 5.503 126.720 121.223 -0.011 0.000 2.341 126 L HA 0.413 4.756 4.340 0.005 0.000 0.278 126 L C 0.009 176.921 176.870 0.070 0.000 1.005 126 L CA -0.397 54.446 54.840 0.003 0.000 0.818 126 L CB 1.835 43.849 42.059 -0.076 0.000 1.259 126 L HN 0.387 nan 8.230 nan 0.000 0.418 127 I N 4.655 125.303 120.570 0.131 0.000 2.471 127 I HA -0.044 4.129 4.170 0.005 0.000 0.294 127 I C 1.837 178.053 176.117 0.165 0.000 1.123 127 I CA 0.169 61.584 61.300 0.191 0.000 1.336 127 I CB -0.187 37.962 38.000 0.247 0.000 1.430 127 I HN 0.673 nan 8.210 nan 0.000 0.533 128 H N 5.969 125.066 119.070 0.045 0.000 2.304 128 H HA -0.177 4.382 4.556 0.005 0.000 0.287 128 H C 0.943 176.300 175.328 0.048 0.000 1.112 128 H CA 1.852 57.897 56.048 -0.005 0.000 1.200 128 H CB 0.324 30.057 29.762 -0.048 0.000 1.349 128 H HN 0.534 nan 8.280 nan 0.000 0.477 129 R N -0.511 120.108 120.500 0.198 0.000 2.643 129 R HA 0.307 4.650 4.340 0.005 0.000 0.269 129 R C -2.817 173.397 176.300 -0.143 0.000 1.037 129 R CA -1.818 54.322 56.100 0.067 0.000 0.894 129 R CB 1.711 31.949 30.300 -0.104 0.000 1.238 129 R HN -0.044 nan 8.270 nan 0.000 0.459 130 P HA 0.109 nan 4.420 nan 0.000 0.271 130 P C -1.187 175.791 177.300 -0.537 0.000 1.233 130 P CA 0.040 62.793 63.100 -0.578 0.000 0.764 130 P CB 0.931 32.249 31.700 -0.637 0.000 0.825 131 D N 4.576 124.712 120.400 -0.439 0.000 2.217 131 D HA 0.283 4.926 4.640 0.005 0.000 0.243 131 D C -1.588 174.686 176.300 -0.044 0.000 1.054 131 D CA -2.567 51.306 54.000 -0.212 0.000 0.838 131 D CB 1.183 41.895 40.800 -0.146 0.000 1.162 131 D HN 0.048 nan 8.370 nan 0.000 0.472 132 P HA -0.039 nan 4.420 nan 0.000 0.218 132 P C 0.666 177.978 177.300 0.021 0.000 1.148 132 P CA 0.961 64.084 63.100 0.038 0.000 0.822 132 P CB 0.215 31.958 31.700 0.072 0.000 0.784 133 L N -1.935 119.315 121.223 0.044 0.000 2.728 133 L HA 0.258 4.601 4.340 0.005 0.000 0.235 133 L C 0.937 177.809 176.870 0.003 0.000 1.197 133 L CA -0.440 54.415 54.840 0.026 0.000 0.992 133 L CB -0.483 41.603 42.059 0.046 0.000 1.263 133 L HN 0.111 nan 8.230 nan 0.000 0.484 134 M N 0.997 120.582 119.600 -0.025 0.000 2.217 134 M HA 0.130 4.612 4.480 0.005 0.000 0.354 134 M C -0.689 175.583 176.300 -0.047 0.000 1.225 134 M CA 0.196 55.468 55.300 -0.047 0.000 1.137 134 M CB 0.862 33.410 32.600 -0.086 0.000 1.576 134 M HN -0.101 nan 8.290 nan 0.000 0.461 135 D N 4.264 124.635 120.400 -0.048 0.000 2.461 135 D HA 0.405 5.047 4.640 0.005 0.000 0.240 135 D C 0.799 177.056 176.300 -0.071 0.000 1.094 135 D CA 0.041 54.011 54.000 -0.050 0.000 0.868 135 D CB 1.417 42.192 40.800 -0.041 0.000 1.062 135 D HN 0.767 nan 8.370 nan 0.000 0.530 136 A N 4.210 126.989 122.820 -0.068 0.000 1.954 136 A HA -0.280 4.043 4.320 0.005 0.000 0.222 136 A C 1.685 179.203 177.584 -0.110 0.000 1.199 136 A CA 1.898 53.884 52.037 -0.084 0.000 0.657 136 A CB -0.292 18.672 19.000 -0.061 0.000 0.823 136 A HN 0.664 nan 8.150 nan 0.000 0.463 137 D N -0.879 119.469 120.400 -0.086 0.000 2.144 137 D HA -0.123 4.520 4.640 0.005 0.000 0.200 137 D C 1.915 178.155 176.300 -0.100 0.000 0.978 137 D CA 1.368 55.316 54.000 -0.087 0.000 0.833 137 D CB -0.342 40.422 40.800 -0.060 0.000 0.961 137 D HN 0.677 nan 8.370 nan 0.000 0.470 138 E N 0.418 120.562 120.200 -0.093 0.000 2.072 138 E HA -0.103 4.250 4.350 0.005 0.000 0.191 138 E C 2.343 178.853 176.600 -0.150 0.000 0.985 138 E CA 0.537 56.882 56.400 -0.091 0.000 0.801 138 E CB 0.231 29.893 29.700 -0.063 0.000 0.750 138 E HN 0.084 nan 8.360 nan 0.000 0.452 139 V N 1.197 120.976 119.914 -0.225 0.000 2.453 139 V HA -0.206 3.917 4.120 0.005 0.000 0.247 139 V C 2.311 178.033 176.094 -0.621 0.000 1.048 139 V CA 1.614 63.646 62.300 -0.446 0.000 1.049 139 V CB -0.605 30.936 31.823 -0.470 0.000 0.672 139 V HN 0.271 nan 8.190 nan 0.000 0.457 140 A N -0.001 122.595 122.820 -0.373 0.000 1.933 140 A HA -0.232 4.091 4.320 0.005 0.000 0.218 140 A C 1.999 179.495 177.584 -0.145 0.000 1.175 140 A CA 1.950 53.827 52.037 -0.266 0.000 0.628 140 A CB -0.505 18.387 19.000 -0.180 0.000 0.814 140 A HN 0.540 nan 8.150 nan 0.000 0.444 141 D N 0.086 120.419 120.400 -0.111 0.000 2.123 141 D HA -0.008 4.635 4.640 0.005 0.000 0.200 141 D C 2.221 178.547 176.300 0.043 0.000 0.976 141 D CA 1.395 55.380 54.000 -0.024 0.000 0.831 141 D CB -0.437 40.345 40.800 -0.030 0.000 0.974 141 D HN 0.418 nan 8.370 nan 0.000 0.469 142 A N 0.591 123.413 122.820 0.003 0.000 1.972 142 A HA -0.159 4.164 4.320 0.005 0.000 0.219 142 A C 1.899 179.673 177.584 0.316 0.000 1.169 142 A CA 0.909 53.022 52.037 0.125 0.000 0.635 142 A CB -0.644 18.400 19.000 0.074 0.000 0.810 142 A HN 0.082 nan 8.150 nan 0.000 0.446 143 F N 0.376 120.275 119.950 -0.085 0.000 2.187 143 F HA -0.006 4.524 4.527 0.005 0.000 0.295 143 F C 2.183 177.897 175.800 -0.142 0.000 1.091 143 F CA 0.986 58.763 58.000 -0.371 0.000 1.308 143 F CB -0.557 38.025 39.000 -0.696 0.000 1.030 143 F HN 0.127 nan 8.300 nan 0.000 0.487 144 K N -0.455 120.058 120.400 0.189 0.000 2.147 144 K HA -0.215 4.108 4.320 0.005 0.000 0.205 144 K C 1.895 178.665 176.600 0.283 0.000 1.049 144 K CA 1.423 57.846 56.287 0.226 0.000 0.936 144 K CB -0.972 31.605 32.500 0.128 0.000 0.722 144 K HN 0.352 nan 8.250 nan 0.000 0.446 145 H N 1.261 120.435 119.070 0.174 0.000 2.256 145 H HA 0.044 4.603 4.556 0.005 0.000 0.301 145 H C 2.056 177.502 175.328 0.196 0.000 1.062 145 H CA 1.685 57.826 56.048 0.155 0.000 1.283 145 H CB -0.441 29.392 29.762 0.119 0.000 1.379 145 H HN -0.024 nan 8.280 nan 0.000 0.493 146 L N -0.256 121.103 121.223 0.228 0.000 2.197 146 L HA -0.266 4.077 4.340 0.005 0.000 0.215 146 L C 2.436 179.435 176.870 0.215 0.000 1.095 146 L CA 1.660 56.620 54.840 0.199 0.000 0.764 146 L CB -0.524 41.763 42.059 0.380 0.000 0.897 146 L HN 0.481 nan 8.230 nan 0.000 0.436 147 H N 0.321 119.534 119.070 0.238 0.000 2.317 147 H HA -0.079 4.482 4.556 0.008 0.000 0.304 147 H C 1.801 177.165 175.328 0.058 0.000 1.067 147 H CA 1.302 57.476 56.048 0.209 0.000 1.352 147 H CB 0.120 30.090 29.762 0.347 0.000 1.398 147 H HN 0.278 nan 8.280 nan 0.000 0.510 148 Q N -0.129 119.663 119.800 -0.013 0.000 2.344 148 Q HA 0.079 4.422 4.340 0.005 0.000 0.212 148 Q C 0.539 176.446 176.000 -0.154 0.000 0.943 148 Q CA 0.521 56.258 55.803 -0.110 0.000 0.955 148 Q CB 0.463 29.204 28.738 0.004 0.000 1.000 148 Q HN 0.360 nan 8.270 nan 0.000 0.488 149 S N -1.431 114.163 115.700 -0.177 0.000 2.604 149 S HA 0.203 4.676 4.470 0.005 0.000 0.235 149 S C 1.224 175.746 174.600 -0.130 0.000 1.043 149 S CA 0.270 58.367 58.200 -0.171 0.000 0.997 149 S CB 1.231 64.293 63.200 -0.231 0.000 0.956 149 S HN 0.599 nan 8.310 nan 0.000 0.535 150 G N 2.540 111.245 108.800 -0.158 0.000 2.189 150 G HA2 -0.331 3.632 3.960 0.005 0.000 0.267 150 G HA3 -0.331 3.632 3.960 0.005 0.000 0.267 150 G C 0.799 175.652 174.900 -0.078 0.000 0.975 150 G CA 0.877 45.883 45.100 -0.156 0.000 0.644 150 G HN 0.492 nan 8.290 nan 0.000 0.537 151 K N -0.845 119.531 120.400 -0.041 0.000 2.296 151 K HA 0.278 4.601 4.320 0.005 0.000 0.200 151 K C 0.573 177.175 176.600 0.002 0.000 1.048 151 K CA 1.116 57.411 56.287 0.014 0.000 0.966 151 K CB 0.596 33.108 32.500 0.020 0.000 0.754 151 K HN 0.341 nan 8.250 nan 0.000 0.466 152 V N 1.838 121.716 119.914 -0.060 0.000 2.569 152 V HA 0.170 4.292 4.120 0.005 0.000 0.301 152 V C 0.449 176.315 176.094 -0.379 0.000 1.044 152 V CA -0.778 61.379 62.300 -0.238 0.000 0.874 152 V CB 1.970 33.577 31.823 -0.359 0.000 1.002 152 V HN 0.075 nan 8.190 nan 0.000 0.424 153 R N 1.615 121.868 120.500 -0.411 0.000 2.062 153 R HA 0.162 4.504 4.340 0.005 0.000 0.226 153 R C 0.465 176.119 176.300 -1.077 0.000 1.125 153 R CA 1.169 56.912 56.100 -0.594 0.000 0.966 153 R CB -0.038 29.985 30.300 -0.461 0.000 0.861 153 R HN 0.698 nan 8.270 nan 0.000 0.433 154 H N -1.619 117.042 119.070 -0.681 0.000 2.907 154 H HA 0.434 4.994 4.556 0.008 0.000 0.361 154 H C -0.791 173.835 175.328 -1.171 0.000 1.194 154 H CA -0.791 54.777 56.048 -0.799 0.000 1.152 154 H CB 1.523 31.038 29.762 -0.411 0.000 1.867 154 H HN -0.148 nan 8.280 nan 0.000 0.561 155 F N -0.753 119.014 119.950 -0.306 0.000 2.577 155 F HA 0.645 5.174 4.527 0.003 0.000 0.318 155 F C 0.671 176.375 175.800 -0.160 0.000 1.065 155 F CA -0.534 57.236 58.000 -0.383 0.000 0.929 155 F CB 2.546 41.118 39.000 -0.712 0.000 1.237 155 F HN 0.681 nan 8.300 nan 0.000 0.468 156 G N -0.040 108.794 108.800 0.057 0.000 2.600 156 G HA2 0.634 4.597 3.960 0.005 0.000 0.293 156 G HA3 0.634 4.597 3.960 0.005 0.000 0.293 156 G C -1.751 173.121 174.900 -0.047 0.000 1.408 156 G CA -0.584 44.533 45.100 0.028 0.000 0.782 156 G HN 0.850 nan 8.290 nan 0.000 0.482 157 V N -2.808 116.988 119.914 -0.197 0.000 3.181 157 V HA 0.969 5.092 4.120 0.005 0.000 0.314 157 V C -0.118 175.786 176.094 -0.316 0.000 1.173 157 V CA -0.744 61.215 62.300 -0.567 0.000 1.052 157 V CB 1.546 32.473 31.823 -1.493 0.000 1.123 157 V HN 1.405 nan 8.190 nan 0.000 0.454 158 S N 1.210 116.732 115.700 -0.296 0.000 2.603 158 S HA 0.481 4.954 4.470 0.005 0.000 0.274 158 S C -0.342 174.479 174.600 0.368 0.000 1.168 158 S CA -0.122 58.136 58.200 0.097 0.000 0.963 158 S CB 0.402 63.661 63.200 0.099 0.000 1.078 158 S HN 1.230 nan 8.310 nan 0.000 0.477 159 N N 1.962 120.903 118.700 0.403 0.000 2.776 159 N HA -0.153 4.590 4.740 0.005 0.000 0.249 159 N C -0.886 174.925 175.510 0.501 0.000 1.111 159 N CA 0.875 54.180 53.050 0.425 0.000 0.711 159 N CB -1.785 36.947 38.487 0.408 0.000 1.065 159 N HN 0.641 nan 8.380 nan 0.000 0.556 160 F N 0.758 120.815 119.950 0.178 0.000 2.385 160 F HA 0.203 4.734 4.527 0.005 0.000 0.336 160 F C 1.684 177.577 175.800 0.155 0.000 1.100 160 F CA -0.561 57.543 58.000 0.172 0.000 1.116 160 F CB 1.088 40.237 39.000 0.248 0.000 1.166 160 F HN -0.225 nan 8.300 nan 0.000 0.511 161 T N 4.178 118.865 114.554 0.223 0.000 2.813 161 T HA 0.058 4.411 4.350 0.005 0.000 0.297 161 T C -1.637 173.180 174.700 0.194 0.000 1.036 161 T CA -0.926 61.263 62.100 0.148 0.000 1.044 161 T CB 1.138 70.049 68.868 0.071 0.000 0.993 161 T HN 0.367 nan 8.240 nan 0.000 0.535 162 P HA -0.025 nan 4.420 nan 0.000 0.218 162 P C 1.181 178.585 177.300 0.175 0.000 1.149 162 P CA 0.722 63.892 63.100 0.118 0.000 0.817 162 P CB 0.027 31.750 31.700 0.038 0.000 0.785 163 A N -0.266 122.627 122.820 0.122 0.000 1.969 163 A HA -0.212 4.111 4.320 0.005 0.000 0.218 163 A C 2.110 179.760 177.584 0.109 0.000 1.169 163 A CA 1.329 53.425 52.037 0.098 0.000 0.635 163 A CB -0.970 18.061 19.000 0.053 0.000 0.810 163 A HN 0.234 nan 8.150 nan 0.000 0.445 164 Q N -1.962 117.904 119.800 0.110 0.000 2.212 164 Q HA -0.006 4.337 4.340 0.005 0.000 0.199 164 Q C 1.894 178.064 176.000 0.284 0.000 0.950 164 Q CA 1.134 56.964 55.803 0.045 0.000 0.863 164 Q CB -0.278 28.334 28.738 -0.210 0.000 0.944 164 Q HN 0.725 nan 8.270 nan 0.000 0.465 165 F N 1.800 121.929 119.950 0.299 0.000 2.146 165 F HA -0.125 4.406 4.527 0.006 0.000 0.298 165 F C 2.216 178.134 175.800 0.195 0.000 1.096 165 F CA 1.287 59.496 58.000 0.348 0.000 1.275 165 F CB -0.069 39.073 39.000 0.236 0.000 1.008 165 F HN 0.016 nan 8.300 nan 0.000 0.480 166 A N 0.431 123.498 122.820 0.411 0.000 1.898 166 A HA -0.125 4.198 4.320 0.005 0.000 0.216 166 A C 2.045 179.696 177.584 0.112 0.000 1.181 166 A CA 1.462 53.650 52.037 0.252 0.000 0.620 166 A CB -1.219 17.902 19.000 0.202 0.000 0.819 166 A HN 0.526 nan 8.150 nan 0.000 0.442 167 L N -0.485 120.796 121.223 0.095 0.000 1.990 167 L HA -0.178 4.165 4.340 0.005 0.000 0.213 167 L C 2.188 179.065 176.870 0.013 0.000 1.072 167 L CA 2.484 57.348 54.840 0.040 0.000 0.755 167 L CB -0.738 41.334 42.059 0.022 0.000 0.889 167 L HN 0.310 nan 8.230 nan 0.000 0.432 168 L N -0.530 120.707 121.223 0.023 0.000 2.141 168 L HA -0.143 4.200 4.340 0.005 0.000 0.209 168 L C 2.453 179.283 176.870 -0.066 0.000 1.094 168 L CA 1.843 56.674 54.840 -0.016 0.000 0.763 168 L CB -0.925 41.163 42.059 0.049 0.000 0.908 168 L HN 0.571 nan 8.230 nan 0.000 0.437 169 Q N -0.483 119.263 119.800 -0.090 0.000 2.224 169 Q HA -0.132 4.211 4.340 0.005 0.000 0.203 169 Q C 2.275 178.247 176.000 -0.046 0.000 0.970 169 Q CA 1.566 57.315 55.803 -0.090 0.000 0.865 169 Q CB -0.323 28.375 28.738 -0.068 0.000 0.922 169 Q HN 0.720 nan 8.270 nan 0.000 0.445 170 S N -1.282 114.401 115.700 -0.028 0.000 2.481 170 S HA -0.024 4.449 4.470 0.005 0.000 0.231 170 S C 1.525 176.090 174.600 -0.059 0.000 0.996 170 S CA 0.513 58.696 58.200 -0.028 0.000 0.942 170 S CB 0.004 63.197 63.200 -0.012 0.000 0.768 170 S HN 0.197 nan 8.310 nan 0.000 0.520 171 R N 0.388 120.840 120.500 -0.080 0.000 2.334 171 R HA 0.505 4.848 4.340 0.005 0.000 0.216 171 R C -0.259 175.940 176.300 -0.169 0.000 0.905 171 R CA 0.069 56.104 56.100 -0.109 0.000 1.064 171 R CB -0.017 30.219 30.300 -0.106 0.000 1.046 171 R HN 0.429 nan 8.270 nan 0.000 0.508 172 L N 1.000 122.106 121.223 -0.196 0.000 2.346 172 L HA 0.449 4.792 4.340 0.005 0.000 0.274 172 L C -1.475 175.150 176.870 -0.408 0.000 1.007 172 L CA -1.876 52.737 54.840 -0.378 0.000 0.818 172 L CB 2.265 44.135 42.059 -0.316 0.000 1.284 172 L HN -0.089 nan 8.230 nan 0.000 0.424 173 P HA 0.028 nan 4.420 nan 0.000 0.240 173 P C -0.421 176.732 177.300 -0.246 0.000 1.190 173 P CA 0.602 63.468 63.100 -0.389 0.000 0.781 173 P CB 0.169 31.657 31.700 -0.353 0.000 0.931 174 F N -1.262 118.685 119.950 -0.006 0.000 2.546 174 F HA 0.583 5.114 4.527 0.006 0.000 0.320 174 F C 0.003 175.823 175.800 0.033 0.000 1.076 174 F CA -1.961 56.049 58.000 0.016 0.000 0.928 174 F CB -0.450 38.558 39.000 0.015 0.000 1.189 174 F HN -0.453 nan 8.300 nan 0.000 0.465 175 T N 3.320 118.047 114.554 0.289 0.000 2.799 175 T HA 0.287 4.640 4.350 0.005 0.000 0.296 175 T C 0.341 175.164 174.700 0.205 0.000 0.947 175 T CA -0.400 61.821 62.100 0.201 0.000 1.141 175 T CB 0.094 69.044 68.868 0.137 0.000 0.891 175 T HN 0.534 nan 8.240 nan 0.000 0.533 176 L N 2.949 124.276 121.223 0.174 0.000 2.660 176 L HA 0.008 4.351 4.340 0.005 0.000 0.272 176 L C 1.824 178.783 176.870 0.148 0.000 1.194 176 L CA -0.445 54.471 54.840 0.126 0.000 0.945 176 L CB 0.022 42.012 42.059 -0.115 0.000 1.212 176 L HN 0.906 nan 8.230 nan 0.000 0.490 177 A N 2.843 125.703 122.820 0.067 0.000 2.024 177 A HA -0.067 4.256 4.320 0.005 0.000 0.220 177 A C 1.111 178.727 177.584 0.052 0.000 1.164 177 A CA 2.015 54.043 52.037 -0.014 0.000 0.643 177 A CB -0.090 18.837 19.000 -0.122 0.000 0.806 177 A HN 0.751 nan 8.150 nan 0.000 0.451 178 T N -3.006 111.625 114.554 0.128 0.000 2.654 178 T HA 0.418 4.771 4.350 0.005 0.000 0.303 178 T C -2.258 172.567 174.700 0.208 0.000 1.656 178 T CA -0.203 61.988 62.100 0.151 0.000 0.971 178 T CB 1.132 70.077 68.868 0.129 0.000 1.811 178 T HN 0.210 nan 8.240 nan 0.000 0.483 179 N N 1.889 120.685 118.700 0.161 0.000 2.751 179 N HA 0.183 4.926 4.740 0.005 0.000 0.238 179 N C -1.055 174.535 175.510 0.135 0.000 1.351 179 N CA -0.324 52.823 53.050 0.162 0.000 0.751 179 N CB 1.119 39.721 38.487 0.192 0.000 1.342 179 N HN 0.671 nan 8.380 nan 0.000 0.540 180 Q N 2.385 122.269 119.800 0.141 0.000 2.256 180 Q HA 0.184 4.527 4.340 0.005 0.000 0.281 180 Q C -0.273 175.927 176.000 0.333 0.000 1.162 180 Q CA 0.065 55.995 55.803 0.211 0.000 0.943 180 Q CB 0.160 29.010 28.738 0.188 0.000 1.195 180 Q HN 0.402 nan 8.270 nan 0.000 0.403 181 V N 0.822 120.861 119.914 0.208 0.000 3.113 181 V HA 0.560 4.683 4.120 0.005 0.000 0.316 181 V C -0.589 175.242 176.094 -0.437 0.000 1.125 181 V CA -1.195 61.138 62.300 0.054 0.000 1.026 181 V CB 1.804 33.648 31.823 0.034 0.000 1.080 181 V HN 0.789 nan 8.190 nan 0.000 0.444 182 E N 1.221 120.898 120.200 -0.873 0.000 2.200 182 E HA 0.630 4.983 4.350 0.005 0.000 0.283 182 E C -1.216 175.180 176.600 -0.340 0.000 1.015 182 E CA -0.538 55.198 56.400 -1.107 0.000 0.819 182 E CB 1.005 29.696 29.700 -1.682 0.000 1.081 182 E HN 0.710 nan 8.360 nan 0.000 0.397 183 I N 4.163 124.613 120.570 -0.200 0.000 2.512 183 I HA 0.332 4.505 4.170 0.005 0.000 0.287 183 I C -0.900 175.250 176.117 0.056 0.000 1.069 183 I CA -0.595 60.698 61.300 -0.011 0.000 1.056 183 I CB 1.837 39.848 38.000 0.018 0.000 1.229 183 I HN 0.597 nan 8.210 nan 0.000 0.429 184 S N 4.034 119.789 115.700 0.092 0.000 2.567 184 S HA 0.482 4.955 4.470 0.005 0.000 0.270 184 S C -2.716 171.748 174.600 -0.226 0.000 1.152 184 S CA -1.150 57.048 58.200 -0.004 0.000 0.835 184 S CB 2.075 65.217 63.200 -0.098 0.000 1.115 184 S HN 0.256 nan 8.310 nan 0.000 0.459 185 P HA -0.106 nan 4.420 nan 0.000 0.218 185 P C 1.622 178.556 177.300 -0.611 0.000 1.146 185 P CA 1.607 64.050 63.100 -1.096 0.000 0.813 185 P CB -0.167 30.800 31.700 -1.221 0.000 0.778 186 V N -4.677 114.950 119.914 -0.477 0.000 3.052 186 V HA 0.050 4.173 4.120 0.005 0.000 0.254 186 V C 0.758 176.821 176.094 -0.052 0.000 1.100 186 V CA 1.090 63.186 62.300 -0.339 0.000 1.112 186 V CB -1.190 30.316 31.823 -0.528 0.000 0.738 186 V HN 0.046 nan 8.190 nan 0.000 0.469 187 H N 0.770 119.744 119.070 -0.159 0.000 2.791 187 H HA 0.553 5.112 4.556 0.005 0.000 0.272 187 H C 0.128 175.426 175.328 -0.049 0.000 1.188 187 H CA -0.307 55.691 56.048 -0.084 0.000 1.436 187 H CB 0.883 30.577 29.762 -0.114 0.000 1.467 187 H HN 0.393 nan 8.280 nan 0.000 0.500 188 Q N 4.776 124.436 119.800 -0.233 0.000 2.165 188 Q HA 0.145 4.488 4.340 0.005 0.000 0.245 188 Q C -1.643 174.272 176.000 -0.142 0.000 0.841 188 Q CA -1.311 54.430 55.803 -0.103 0.000 1.078 188 Q CB 0.992 29.749 28.738 0.031 0.000 1.169 188 Q HN 0.578 nan 8.270 nan 0.000 0.475 189 P HA -0.135 nan 4.420 nan 0.000 0.218 189 P C 1.227 178.474 177.300 -0.089 0.000 1.152 189 P CA 0.854 63.851 63.100 -0.171 0.000 0.826 189 P CB 0.216 31.786 31.700 -0.217 0.000 0.790 190 L N -1.246 119.916 121.223 -0.101 0.000 2.261 190 L HA -0.154 4.189 4.340 0.005 0.000 0.216 190 L C 2.340 179.198 176.870 -0.021 0.000 1.114 190 L CA 0.728 55.545 54.840 -0.037 0.000 0.777 190 L CB -1.042 41.001 42.059 -0.027 0.000 0.910 190 L HN -0.067 nan 8.230 nan 0.000 0.440 191 L N -0.345 120.874 121.223 -0.007 0.000 2.362 191 L HA -0.121 4.222 4.340 0.005 0.000 0.219 191 L C 1.746 178.625 176.870 0.015 0.000 1.134 191 L CA 1.448 56.297 54.840 0.015 0.000 0.807 191 L CB -0.231 41.874 42.059 0.078 0.000 0.927 191 L HN 0.359 nan 8.230 nan 0.000 0.447 192 L N -4.673 116.559 121.223 0.015 0.000 3.360 192 L HA 0.396 4.739 4.340 0.005 0.000 0.303 192 L C 0.734 177.613 176.870 0.014 0.000 1.218 192 L CA -0.041 54.812 54.840 0.021 0.000 1.059 192 L CB -0.089 41.998 42.059 0.046 0.000 1.468 192 L HN 0.047 nan 8.230 nan 0.000 0.614 193 D N 0.617 121.021 120.400 0.007 0.000 2.340 193 D HA 0.190 4.833 4.640 0.005 0.000 0.220 193 D C 1.450 177.754 176.300 0.006 0.000 1.039 193 D CA 0.824 54.830 54.000 0.010 0.000 0.866 193 D CB 0.706 41.513 40.800 0.013 0.000 0.913 193 D HN 0.452 nan 8.370 nan 0.000 0.523 194 G N -0.594 108.203 108.800 -0.004 0.000 2.195 194 G HA2 -0.334 3.629 3.960 0.005 0.000 0.224 194 G HA3 -0.334 3.629 3.960 0.005 0.000 0.224 194 G C 1.228 176.110 174.900 -0.030 0.000 0.990 194 G CA 0.477 45.569 45.100 -0.014 0.000 0.639 194 G HN 0.345 nan 8.290 nan 0.000 0.514 195 T N 1.304 115.844 114.554 -0.023 0.000 2.674 195 T HA 0.010 4.363 4.350 0.005 0.000 0.265 195 T C 2.371 177.026 174.700 -0.075 0.000 1.039 195 T CA 1.432 63.509 62.100 -0.039 0.000 1.150 195 T CB -0.212 68.653 68.868 -0.005 0.000 0.864 195 T HN 0.316 nan 8.240 nan 0.000 0.427 196 L N 0.952 122.139 121.223 -0.061 0.000 2.465 196 L HA -0.032 4.311 4.340 0.005 0.000 0.224 196 L C 2.051 178.870 176.870 -0.084 0.000 1.145 196 L CA 0.801 55.595 54.840 -0.077 0.000 0.834 196 L CB -0.532 41.485 42.059 -0.069 0.000 0.944 196 L HN 0.239 nan 8.230 nan 0.000 0.451 197 D N -0.209 120.147 120.400 -0.072 0.000 2.162 197 D HA -0.184 4.459 4.640 0.005 0.000 0.203 197 D C 2.084 178.337 176.300 -0.079 0.000 0.967 197 D CA 0.857 54.817 54.000 -0.067 0.000 0.840 197 D CB 0.082 40.854 40.800 -0.047 0.000 0.972 197 D HN 0.410 nan 8.370 nan 0.000 0.482 198 Q N 0.732 120.473 119.800 -0.099 0.000 2.079 198 Q HA -0.088 4.255 4.340 0.005 0.000 0.200 198 Q C 2.284 178.178 176.000 -0.177 0.000 0.974 198 Q CA 0.779 56.505 55.803 -0.129 0.000 0.840 198 Q CB -0.118 28.521 28.738 -0.166 0.000 0.898 198 Q HN 0.228 nan 8.270 nan 0.000 0.430 199 L N 0.508 121.610 121.223 -0.202 0.000 2.083 199 L HA -0.185 4.158 4.340 0.005 0.000 0.209 199 L C 2.822 179.621 176.870 -0.118 0.000 1.083 199 L CA 1.430 56.153 54.840 -0.196 0.000 0.752 199 L CB -0.454 41.502 42.059 -0.172 0.000 0.899 199 L HN 0.459 nan 8.230 nan 0.000 0.433 200 Q N -0.067 119.673 119.800 -0.099 0.000 2.083 200 Q HA -0.259 4.084 4.340 0.005 0.000 0.198 200 Q C 2.200 178.161 176.000 -0.064 0.000 0.969 200 Q CA 1.477 57.233 55.803 -0.079 0.000 0.838 200 Q CB 0.043 28.733 28.738 -0.081 0.000 0.900 200 Q HN 0.490 nan 8.270 nan 0.000 0.436 201 Q N 0.189 119.950 119.800 -0.063 0.000 2.096 201 Q HA -0.162 4.181 4.340 0.005 0.000 0.204 201 Q C 1.793 177.774 176.000 -0.031 0.000 0.982 201 Q CA 1.392 57.168 55.803 -0.044 0.000 0.850 201 Q CB -0.040 28.674 28.738 -0.041 0.000 0.901 201 Q HN 0.432 nan 8.270 nan 0.000 0.422 202 L N -0.113 121.088 121.223 -0.037 0.000 2.591 202 L HA 0.153 4.496 4.340 0.005 0.000 0.228 202 L C 0.239 177.106 176.870 -0.004 0.000 1.133 202 L CA 0.087 54.924 54.840 -0.005 0.000 0.880 202 L CB -0.008 42.060 42.059 0.014 0.000 1.033 202 L HN 0.243 nan 8.230 nan 0.000 0.450 203 R N -0.554 119.930 120.500 -0.027 0.000 3.423 203 R HA -0.125 4.218 4.340 0.005 0.000 0.271 203 R C -0.747 175.540 176.300 -0.022 0.000 1.093 203 R CA -0.008 56.076 56.100 -0.027 0.000 0.730 203 R CB -2.130 28.158 30.300 -0.020 0.000 1.190 203 R HN 0.075 nan 8.270 nan 0.000 0.437 204 V N 0.978 120.876 119.914 -0.026 0.000 2.435 204 V HA 0.333 4.456 4.120 0.005 0.000 0.290 204 V C 0.514 176.593 176.094 -0.025 0.000 1.030 204 V CA -0.646 61.649 62.300 -0.008 0.000 0.881 204 V CB 1.831 33.670 31.823 0.028 0.000 0.983 204 V HN 0.121 nan 8.190 nan 0.000 0.445 205 R N 6.435 126.928 120.500 -0.011 0.000 2.202 205 R HA 0.396 4.739 4.340 0.005 0.000 0.334 205 R C -2.527 173.785 176.300 0.020 0.000 1.036 205 R CA -1.823 54.272 56.100 -0.008 0.000 0.878 205 R CB 1.081 31.380 30.300 -0.003 0.000 1.067 205 R HN 0.458 nan 8.270 nan 0.000 0.457 206 P HA 0.104 nan 4.420 nan 0.000 0.287 206 P C -0.738 176.581 177.300 0.031 0.000 1.281 206 P CA -0.179 62.935 63.100 0.024 0.000 0.781 206 P CB 1.079 32.775 31.700 -0.006 0.000 0.903 207 M N 2.981 122.621 119.600 0.066 0.000 2.188 207 M HA 0.350 4.833 4.480 0.005 0.000 0.354 207 M C 0.619 176.971 176.300 0.087 0.000 1.342 207 M CA -0.138 55.198 55.300 0.061 0.000 1.117 207 M CB 0.833 33.473 32.600 0.067 0.000 1.670 207 M HN 0.351 nan 8.290 nan 0.000 0.466 208 A N 6.250 129.099 122.820 0.047 0.000 2.260 208 A HA 0.573 4.896 4.320 0.005 0.000 0.308 208 A C -0.888 176.775 177.584 0.131 0.000 1.254 208 A CA -0.731 51.328 52.037 0.037 0.000 0.874 208 A CB 0.394 19.385 19.000 -0.016 0.000 1.153 208 A HN 0.958 nan 8.150 nan 0.000 0.527 209 W N 0.654 121.968 121.300 0.024 0.000 2.509 209 W HA 0.545 5.209 4.660 0.006 0.000 0.351 209 W C -0.074 176.471 176.519 0.042 0.000 1.107 209 W CA -0.598 56.761 57.345 0.023 0.000 1.264 209 W CB 0.167 29.624 29.460 -0.005 0.000 1.312 209 W HN 0.859 nan 8.180 nan 0.000 0.608 210 S N 0.304 116.276 115.700 0.453 0.000 3.631 210 S HA -0.242 4.231 4.470 0.005 0.000 0.366 210 S C 1.018 175.693 174.600 0.124 0.000 0.993 210 S CA 0.754 59.149 58.200 0.326 0.000 1.167 210 S CB -1.842 61.639 63.200 0.469 0.000 0.909 210 S HN 0.610 nan 8.310 nan 0.000 0.478 211 C N 0.189 119.555 119.300 0.110 0.000 2.410 211 C HA -0.057 4.406 4.460 0.005 0.000 0.281 211 C C 1.908 176.901 174.990 0.004 0.000 1.318 211 C CA 0.630 59.679 59.018 0.053 0.000 1.776 211 C CB -1.080 26.711 27.740 0.085 0.000 1.942 211 C HN 0.756 nan 8.230 nan 0.000 0.508 212 L N 0.763 122.015 121.223 0.049 0.000 2.912 212 L HA 0.256 4.599 4.340 0.005 0.000 0.240 212 L C 1.570 178.429 176.870 -0.020 0.000 1.262 212 L CA 0.360 55.192 54.840 -0.015 0.000 1.058 212 L CB -1.029 41.124 42.059 0.156 0.000 1.383 212 L HN 0.439 nan 8.230 nan 0.000 0.512 213 G N 0.671 109.460 108.800 -0.019 0.000 2.361 213 G HA2 -0.285 3.678 3.960 0.005 0.000 0.294 213 G HA3 -0.285 3.678 3.960 0.005 0.000 0.294 213 G C 1.084 176.065 174.900 0.135 0.000 1.004 213 G CA 0.624 45.737 45.100 0.022 0.000 0.870 213 G HN 0.781 nan 8.290 nan 0.000 0.510 214 G N -1.960 106.960 108.800 0.200 0.000 2.162 214 G HA2 0.225 4.188 3.960 0.005 0.000 0.260 214 G HA3 0.225 4.188 3.960 0.005 0.000 0.260 214 G C 1.756 176.787 174.900 0.219 0.000 0.976 214 G CA 0.834 46.086 45.100 0.254 0.000 0.655 214 G HN 2.636 nan 8.290 nan 0.000 0.533 215 G N -0.486 108.459 108.800 0.242 0.000 2.213 215 G HA2 -0.159 3.804 3.960 0.005 0.000 0.226 215 G HA3 -0.159 3.804 3.960 0.005 0.000 0.226 215 G C 0.905 176.006 174.900 0.335 0.000 0.992 215 G CA 1.036 46.349 45.100 0.356 0.000 0.632 215 G HN 1.869 nan 8.290 nan 0.000 0.511 216 R N 0.537 121.160 120.500 0.205 0.000 2.404 216 R HA 0.523 4.866 4.340 0.005 0.000 0.236 216 R C 1.875 178.275 176.300 0.168 0.000 1.044 216 R CA 0.703 56.922 56.100 0.200 0.000 1.133 216 R CB -0.146 30.280 30.300 0.209 0.000 1.142 216 R HN 0.474 nan 8.270 nan 0.000 0.512 217 L N -0.296 120.887 121.223 -0.067 0.000 2.249 217 L HA 0.228 4.571 4.340 0.005 0.000 0.207 217 L C 0.930 177.587 176.870 -0.355 0.000 1.090 217 L CA 1.273 55.878 54.840 -0.392 0.000 0.802 217 L CB 0.045 41.588 42.059 -0.861 0.000 0.947 217 L HN 0.145 nan 8.230 nan 0.000 0.453 218 F N -1.296 118.679 119.950 0.041 0.000 2.746 218 F HA 0.232 4.762 4.527 0.004 0.000 0.297 218 F C 1.960 177.776 175.800 0.026 0.000 1.113 218 F CA -0.019 57.995 58.000 0.024 0.000 1.367 218 F CB -0.669 38.333 39.000 0.004 0.000 1.111 218 F HN 0.083 nan 8.300 nan 0.000 0.590 219 N N -0.726 118.114 118.700 0.232 0.000 2.508 219 N HA -0.046 4.697 4.740 0.005 0.000 0.186 219 N C 0.060 175.599 175.510 0.049 0.000 1.034 219 N CA 0.323 53.449 53.050 0.126 0.000 0.885 219 N CB -0.169 38.392 38.487 0.123 0.000 1.135 219 N HN 0.062 nan 8.380 nan 0.000 0.435 220 D N 2.691 123.140 120.400 0.081 0.000 2.531 220 D HA -0.062 4.581 4.640 0.005 0.000 0.239 220 D C 0.315 176.507 176.300 -0.180 0.000 1.144 220 D CA 0.267 54.246 54.000 -0.034 0.000 0.869 220 D CB 0.615 41.469 40.800 0.089 0.000 1.160 220 D HN 0.277 nan 8.370 nan 0.000 0.484 221 D N 2.564 122.689 120.400 -0.458 0.000 2.336 221 D HA -0.147 4.496 4.640 0.005 0.000 0.229 221 D C 0.665 176.626 176.300 -0.564 0.000 1.061 221 D CA 0.266 53.983 54.000 -0.471 0.000 0.875 221 D CB -0.426 40.093 40.800 -0.468 0.000 0.904 221 D HN 0.525 nan 8.370 nan 0.000 0.525 222 Y N -0.922 119.196 120.300 -0.303 0.000 2.524 222 Y HA 0.311 4.863 4.550 0.005 0.000 0.266 222 Y C 0.659 176.272 175.900 -0.477 0.000 1.180 222 Y CA -0.469 57.384 58.100 -0.412 0.000 1.244 222 Y CB 0.054 38.183 38.460 -0.550 0.000 1.125 222 Y HN -0.121 nan 8.280 nan 0.000 0.524 223 F N -0.666 119.288 119.950 0.008 0.000 2.764 223 F HA 0.154 4.684 4.527 0.005 0.000 0.310 223 F C 1.629 177.386 175.800 -0.071 0.000 1.124 223 F CA -0.369 57.605 58.000 -0.044 0.000 1.252 223 F CB 0.590 39.540 39.000 -0.084 0.000 1.010 223 F HN -0.043 nan 8.300 nan 0.000 0.518 224 Q N 0.947 120.796 119.800 0.081 0.000 2.124 224 Q HA -0.085 4.258 4.340 0.005 0.000 0.202 224 Q C -0.704 175.310 176.000 0.022 0.000 0.977 224 Q CA 1.546 57.369 55.803 0.032 0.000 0.850 224 Q CB -1.279 27.461 28.738 0.003 0.000 0.901 224 Q HN 0.302 nan 8.270 nan 0.000 0.429 225 P HA -0.126 nan 4.420 nan 0.000 0.218 225 P C 1.424 178.707 177.300 -0.027 0.000 1.149 225 P CA 0.792 63.895 63.100 0.004 0.000 0.817 225 P CB -0.059 31.648 31.700 0.013 0.000 0.785 226 L N -0.796 120.413 121.223 -0.024 0.000 2.179 226 L HA 0.031 4.374 4.340 0.005 0.000 0.208 226 L C 2.113 178.903 176.870 -0.133 0.000 1.096 226 L CA 1.702 56.471 54.840 -0.118 0.000 0.779 226 L CB -0.581 41.371 42.059 -0.178 0.000 0.922 226 L HN -0.249 nan 8.230 nan 0.000 0.443 227 R N -0.690 119.763 120.500 -0.077 0.000 2.200 227 R HA -0.037 4.306 4.340 0.005 0.000 0.208 227 R C 1.528 177.800 176.300 -0.047 0.000 1.033 227 R CA 0.906 56.961 56.100 -0.075 0.000 1.000 227 R CB -0.063 30.213 30.300 -0.040 0.000 0.906 227 R HN 0.387 nan 8.270 nan 0.000 0.462 228 D N 0.285 120.663 120.400 -0.036 0.000 2.137 228 D HA -0.143 4.500 4.640 0.005 0.000 0.202 228 D C 1.723 178.003 176.300 -0.033 0.000 0.970 228 D CA 1.032 55.018 54.000 -0.024 0.000 0.837 228 D CB -0.008 40.783 40.800 -0.016 0.000 0.981 228 D HN 0.053 nan 8.370 nan 0.000 0.475 229 E N 0.825 120.994 120.200 -0.052 0.000 2.051 229 E HA -0.081 4.272 4.350 0.005 0.000 0.192 229 E C 2.185 178.748 176.600 -0.063 0.000 0.991 229 E CA 0.712 57.077 56.400 -0.058 0.000 0.799 229 E CB -0.423 29.225 29.700 -0.086 0.000 0.748 229 E HN 0.214 nan 8.360 nan 0.000 0.449 230 L N -0.074 121.094 121.223 -0.091 0.000 2.042 230 L HA -0.208 4.135 4.340 0.005 0.000 0.210 230 L C 2.519 179.366 176.870 -0.039 0.000 1.076 230 L CA 1.296 56.085 54.840 -0.084 0.000 0.749 230 L CB -0.679 41.309 42.059 -0.119 0.000 0.893 230 L HN 0.221 nan 8.230 nan 0.000 0.432 231 A N -0.387 122.415 122.820 -0.029 0.000 1.902 231 A HA -0.152 4.171 4.320 0.005 0.000 0.217 231 A C 2.334 179.916 177.584 -0.003 0.000 1.181 231 A CA 1.810 53.842 52.037 -0.008 0.000 0.623 231 A CB -0.797 18.200 19.000 -0.004 0.000 0.818 231 A HN 0.195 nan 8.150 nan 0.000 0.443 232 V N -0.351 119.559 119.914 -0.007 0.000 2.220 232 V HA -0.261 3.862 4.120 0.005 0.000 0.246 232 V C 2.576 178.674 176.094 0.007 0.000 1.049 232 V CA 2.148 64.448 62.300 0.001 0.000 1.003 232 V CB -0.971 30.851 31.823 -0.001 0.000 0.634 232 V HN 0.369 nan 8.190 nan 0.000 0.444 233 V N 0.437 120.354 119.914 0.005 0.000 2.380 233 V HA -0.316 3.807 4.120 0.005 0.000 0.251 233 V C 2.718 178.826 176.094 0.022 0.000 1.063 233 V CA 2.024 64.335 62.300 0.018 0.000 1.055 233 V CB -1.347 30.487 31.823 0.019 0.000 0.657 233 V HN 0.587 nan 8.190 nan 0.000 0.455 234 A N -0.490 122.339 122.820 0.015 0.000 1.948 234 A HA -0.321 4.002 4.320 0.005 0.000 0.220 234 A C 2.326 179.923 177.584 0.020 0.000 1.177 234 A CA 2.228 54.276 52.037 0.019 0.000 0.636 234 A CB -0.495 18.514 19.000 0.015 0.000 0.815 234 A HN 0.662 nan 8.150 nan 0.000 0.449 235 E N -0.469 119.741 120.200 0.017 0.000 2.152 235 E HA -0.168 4.185 4.350 0.005 0.000 0.192 235 E C 1.833 178.445 176.600 0.020 0.000 0.983 235 E CA 1.022 57.432 56.400 0.016 0.000 0.818 235 E CB -0.079 29.629 29.700 0.013 0.000 0.758 235 E HN 0.759 nan 8.360 nan 0.000 0.467 236 E N 0.039 120.253 120.200 0.023 0.000 2.152 236 E HA -0.095 4.258 4.350 0.005 0.000 0.192 236 E C 1.887 178.507 176.600 0.032 0.000 0.983 236 E CA 0.676 57.093 56.400 0.028 0.000 0.818 236 E CB 0.185 29.905 29.700 0.033 0.000 0.758 236 E HN 0.311 nan 8.360 nan 0.000 0.467 237 L N -0.221 121.023 121.223 0.035 0.000 2.554 237 L HA 0.139 4.482 4.340 0.005 0.000 0.225 237 L C 0.038 176.926 176.870 0.031 0.000 1.104 237 L CA 0.091 54.954 54.840 0.038 0.000 0.866 237 L CB -0.169 41.918 42.059 0.048 0.000 1.047 237 L HN 0.142 nan 8.230 nan 0.000 0.468 238 N N -0.420 118.295 118.700 0.026 0.000 2.776 238 N HA -0.153 4.590 4.740 0.005 0.000 0.249 238 N C 0.263 175.785 175.510 0.021 0.000 1.111 238 N CA 0.140 53.203 53.050 0.021 0.000 0.711 238 N CB -0.701 37.798 38.487 0.019 0.000 1.065 238 N HN 0.420 nan 8.380 nan 0.000 0.556 239 A N -0.170 122.665 122.820 0.025 0.000 2.313 239 A HA 0.625 4.948 4.320 0.005 0.000 0.261 239 A C 1.502 179.098 177.584 0.020 0.000 1.090 239 A CA 0.466 52.519 52.037 0.026 0.000 0.807 239 A CB 0.348 19.369 19.000 0.035 0.000 1.055 239 A HN 0.319 nan 8.150 nan 0.000 0.492 240 G N -0.748 108.063 108.800 0.017 0.000 2.545 240 G HA2 0.344 4.307 3.960 0.005 0.000 0.212 240 G HA3 0.344 4.307 3.960 0.005 0.000 0.212 240 G C 0.500 175.411 174.900 0.018 0.000 1.144 240 G CA 1.069 46.176 45.100 0.012 0.000 0.813 240 G HN 1.412 nan 8.290 nan 0.000 0.531 241 S N -0.742 114.976 115.700 0.030 0.000 2.564 241 S HA 0.398 4.871 4.470 0.005 0.000 0.274 241 S C 1.056 175.691 174.600 0.058 0.000 1.124 241 S CA -0.418 57.811 58.200 0.047 0.000 0.869 241 S CB 1.584 64.817 63.200 0.055 0.000 1.105 241 S HN 0.381 nan 8.310 nan 0.000 0.472 242 I N -1.160 119.450 120.570 0.066 0.000 2.423 242 I HA -0.170 4.003 4.170 0.005 0.000 0.254 242 I C 1.819 177.960 176.117 0.040 0.000 1.151 242 I CA 1.385 62.704 61.300 0.033 0.000 1.421 242 I CB -0.850 37.153 38.000 0.006 0.000 1.079 242 I HN 0.742 nan 8.210 nan 0.000 0.431 243 E N 1.473 121.744 120.200 0.118 0.000 2.118 243 E HA -0.260 4.093 4.350 0.005 0.000 0.195 243 E C 2.217 178.881 176.600 0.106 0.000 0.992 243 E CA 1.490 57.976 56.400 0.144 0.000 0.804 243 E CB -0.319 29.528 29.700 0.245 0.000 0.741 243 E HN 0.676 nan 8.360 nan 0.000 0.458 244 Q N 0.387 120.241 119.800 0.089 0.000 2.172 244 Q HA -0.087 4.256 4.340 0.005 0.000 0.200 244 Q C 2.368 178.427 176.000 0.098 0.000 0.964 244 Q CA 1.059 56.917 55.803 0.091 0.000 0.855 244 Q CB 0.140 28.915 28.738 0.061 0.000 0.918 244 Q HN 0.177 nan 8.270 nan 0.000 0.444 245 V N 0.145 120.101 119.914 0.070 0.000 2.427 245 V HA -0.200 3.923 4.120 0.005 0.000 0.248 245 V C 2.150 178.298 176.094 0.090 0.000 1.051 245 V CA 1.252 63.593 62.300 0.068 0.000 1.048 245 V CB -0.367 31.470 31.823 0.024 0.000 0.666 245 V HN 0.166 nan 8.190 nan 0.000 0.456 246 V N 0.279 120.223 119.914 0.050 0.000 2.283 246 V HA -0.226 3.897 4.120 0.005 0.000 0.243 246 V C 1.976 178.166 176.094 0.159 0.000 1.039 246 V CA 2.253 64.582 62.300 0.048 0.000 1.016 246 V CB -1.011 30.777 31.823 -0.058 0.000 0.650 246 V HN 0.559 nan 8.190 nan 0.000 0.449 247 N N -0.138 118.657 118.700 0.159 0.000 2.588 247 N HA -0.093 4.650 4.740 0.005 0.000 0.190 247 N C 1.491 177.121 175.510 0.201 0.000 1.094 247 N CA 0.913 54.088 53.050 0.209 0.000 0.921 247 N CB -0.077 38.605 38.487 0.325 0.000 0.959 247 N HN 0.544 nan 8.380 nan 0.000 0.448 248 A N -0.837 122.099 122.820 0.194 0.000 1.993 248 A HA 0.008 4.331 4.320 0.005 0.000 0.207 248 A C 1.717 179.412 177.584 0.186 0.000 1.224 248 A CA -0.204 51.935 52.037 0.170 0.000 0.749 248 A CB -0.790 18.303 19.000 0.155 0.000 0.884 248 A HN 0.521 nan 8.150 nan 0.000 0.467 249 W N 1.158 122.480 121.300 0.037 0.000 2.321 249 W HA -0.222 4.440 4.660 0.004 0.000 0.306 249 W C 1.715 178.317 176.519 0.138 0.000 1.217 249 W CA 2.634 59.997 57.345 0.030 0.000 1.257 249 W CB -0.092 29.252 29.460 -0.194 0.000 1.145 249 W HN 0.105 nan 8.180 nan 0.000 0.509 250 V N 0.366 120.431 119.914 0.252 0.000 2.323 250 V HA -0.269 3.854 4.120 0.005 0.000 0.244 250 V C 2.190 178.257 176.094 -0.045 0.000 1.041 250 V CA 1.563 63.916 62.300 0.088 0.000 1.025 250 V CB -1.257 30.656 31.823 0.151 0.000 0.656 250 V HN 0.128 nan 8.190 nan 0.000 0.451 251 L N 0.977 122.191 121.223 -0.015 0.000 2.189 251 L HA -0.162 4.181 4.340 0.005 0.000 0.214 251 L C 2.374 179.196 176.870 -0.080 0.000 1.097 251 L CA 2.050 56.852 54.840 -0.062 0.000 0.764 251 L CB -0.740 41.314 42.059 -0.009 0.000 0.900 251 L HN 0.506 nan 8.230 nan 0.000 0.436 252 R N -1.382 119.065 120.500 -0.088 0.000 2.388 252 R HA 0.160 4.503 4.340 0.005 0.000 0.247 252 R C 0.049 176.183 176.300 -0.276 0.000 0.931 252 R CA -0.147 55.864 56.100 -0.149 0.000 1.082 252 R CB -0.415 29.817 30.300 -0.114 0.000 1.135 252 R HN 0.185 nan 8.270 nan 0.000 0.525 253 L N 2.382 123.440 121.223 -0.275 0.000 2.439 253 L HA 0.199 4.542 4.340 0.005 0.000 0.269 253 L C -1.058 175.666 176.870 -0.244 0.000 1.179 253 L CA -1.954 52.688 54.840 -0.330 0.000 0.828 253 L CB 0.845 42.745 42.059 -0.265 0.000 1.106 253 L HN 0.059 nan 8.230 nan 0.000 0.467 254 P HA -0.136 nan 4.420 nan 0.000 0.222 254 P C 1.068 178.288 177.300 -0.133 0.000 1.147 254 P CA 1.014 64.007 63.100 -0.178 0.000 0.790 254 P CB 0.160 31.754 31.700 -0.177 0.000 0.780 255 S N -1.389 114.233 115.700 -0.131 0.000 2.561 255 S HA -0.042 4.431 4.470 0.005 0.000 0.225 255 S C 0.751 175.297 174.600 -0.091 0.000 0.977 255 S CA -0.100 58.039 58.200 -0.103 0.000 0.926 255 S CB -0.954 62.187 63.200 -0.099 0.000 0.769 255 S HN 0.199 nan 8.310 nan 0.000 0.533 256 Q N 1.381 121.119 119.800 -0.103 0.000 2.449 256 Q HA -0.095 4.248 4.340 0.005 0.000 0.351 256 Q C -2.573 173.378 176.000 -0.081 0.000 1.456 256 Q CA 0.195 55.943 55.803 -0.091 0.000 0.951 256 Q CB -1.410 27.284 28.738 -0.073 0.000 1.153 256 Q HN 0.494 nan 8.270 nan 0.000 0.341 257 P HA 0.095 nan 4.420 nan 0.000 0.274 257 P C -0.284 176.945 177.300 -0.117 0.000 1.231 257 P CA -0.056 62.995 63.100 -0.083 0.000 0.790 257 P CB 0.690 32.343 31.700 -0.078 0.000 0.951 258 L N 3.101 124.266 121.223 -0.096 0.000 2.297 258 L HA 0.331 4.674 4.340 0.005 0.000 0.277 258 L C -1.994 174.769 176.870 -0.180 0.000 1.040 258 L CA -2.371 52.381 54.840 -0.147 0.000 0.867 258 L CB 0.925 42.959 42.059 -0.042 0.000 1.244 258 L HN 0.142 nan 8.230 nan 0.000 0.433 259 P HA 0.068 nan 4.420 nan 0.000 0.264 259 P C -0.363 176.889 177.300 -0.080 0.000 1.193 259 P CA 0.310 63.271 63.100 -0.231 0.000 0.763 259 P CB 0.995 32.464 31.700 -0.385 0.000 0.810 260 I N 4.700 125.294 120.570 0.040 0.000 2.315 260 I HA 0.285 4.458 4.170 0.005 0.000 0.291 260 I C 0.958 177.150 176.117 0.125 0.000 1.006 260 I CA -0.879 60.468 61.300 0.078 0.000 1.265 260 I CB 0.665 38.717 38.000 0.086 0.000 1.387 260 I HN 0.143 nan 8.210 nan 0.000 0.475 261 I N 5.256 125.897 120.570 0.118 0.000 2.441 261 I HA 0.202 4.375 4.170 0.005 0.000 0.287 261 I C 1.261 177.419 176.117 0.068 0.000 1.049 261 I CA 0.238 61.600 61.300 0.104 0.000 1.381 261 I CB 1.207 39.244 38.000 0.062 0.000 1.409 261 I HN 0.777 nan 8.210 nan 0.000 0.523 262 G N 3.509 112.375 108.800 0.110 0.000 3.192 262 G HA2 -0.012 3.951 3.960 0.005 0.000 0.239 262 G HA3 -0.012 3.951 3.960 0.005 0.000 0.239 262 G C 0.503 175.492 174.900 0.148 0.000 1.084 262 G CA -0.017 45.185 45.100 0.170 0.000 0.784 262 G HN 0.546 nan 8.290 nan 0.000 0.540 263 S N -0.061 115.629 115.700 -0.016 0.000 2.576 263 S HA 0.443 4.916 4.470 0.005 0.000 0.276 263 S C 1.539 175.761 174.600 -0.629 0.000 1.339 263 S CA 0.307 58.387 58.200 -0.199 0.000 1.039 263 S CB 1.277 64.382 63.200 -0.160 0.000 0.902 263 S HN 0.234 nan 8.310 nan 0.000 0.516 264 G N 3.423 111.594 108.800 -1.049 0.000 3.088 264 G HA2 0.193 4.155 3.960 0.005 0.000 0.217 264 G HA3 0.193 4.155 3.960 0.005 0.000 0.217 264 G C -0.108 174.132 174.900 -1.100 0.000 1.159 264 G CA -0.292 43.615 45.100 -1.988 0.000 0.760 264 G HN 0.623 nan 8.290 nan 0.000 0.550 265 K N 0.617 120.672 120.400 -0.575 0.000 2.263 265 K HA 0.309 4.632 4.320 0.005 0.000 0.272 265 K C 0.465 177.011 176.600 -0.091 0.000 1.033 265 K CA -0.761 55.346 56.287 -0.299 0.000 0.884 265 K CB 2.320 34.689 32.500 -0.219 0.000 1.107 265 K HN -0.052 nan 8.250 nan 0.000 0.460 266 I N 3.635 124.255 120.570 0.083 0.000 2.423 266 I HA -0.278 3.895 4.170 0.005 0.000 0.254 266 I C 2.147 178.293 176.117 0.049 0.000 1.151 266 I CA 1.714 63.148 61.300 0.222 0.000 1.421 266 I CB -0.043 38.120 38.000 0.271 0.000 1.079 266 I HN 0.673 nan 8.210 nan 0.000 0.431 267 E N 0.348 120.546 120.200 -0.003 0.000 2.152 267 E HA -0.221 4.132 4.350 0.005 0.000 0.192 267 E C 2.200 178.771 176.600 -0.049 0.000 0.983 267 E CA 0.945 57.328 56.400 -0.029 0.000 0.818 267 E CB -0.628 29.050 29.700 -0.037 0.000 0.758 267 E HN 0.501 nan 8.360 nan 0.000 0.467 268 R N 0.602 121.062 120.500 -0.066 0.000 2.153 268 R HA 0.057 4.400 4.340 0.005 0.000 0.218 268 R C 2.340 178.598 176.300 -0.071 0.000 1.072 268 R CA 0.781 56.834 56.100 -0.078 0.000 0.990 268 R CB 0.086 30.319 30.300 -0.111 0.000 0.889 268 R HN 0.041 nan 8.270 nan 0.000 0.452 269 V N 0.345 120.223 119.914 -0.061 0.000 2.719 269 V HA -0.110 4.013 4.120 0.005 0.000 0.252 269 V C 2.143 178.168 176.094 -0.114 0.000 1.065 269 V CA 1.284 63.535 62.300 -0.081 0.000 1.086 269 V CB -0.377 31.416 31.823 -0.051 0.000 0.700 269 V HN 0.242 nan 8.190 nan 0.000 0.467 270 R N 0.381 120.832 120.500 -0.082 0.000 2.062 270 R HA -0.085 4.258 4.340 0.005 0.000 0.231 270 R C 2.533 178.765 176.300 -0.112 0.000 1.136 270 R CA 1.491 57.538 56.100 -0.089 0.000 0.948 270 R CB -0.621 29.646 30.300 -0.055 0.000 0.845 270 R HN 0.501 nan 8.270 nan 0.000 0.430 271 A N 1.512 124.278 122.820 -0.089 0.000 1.873 271 A HA -0.239 4.084 4.320 0.005 0.000 0.218 271 A C 2.349 179.859 177.584 -0.122 0.000 1.193 271 A CA 2.049 54.038 52.037 -0.080 0.000 0.629 271 A CB -1.017 17.954 19.000 -0.048 0.000 0.826 271 A HN 0.450 nan 8.150 nan 0.000 0.447 272 A N -0.010 122.720 122.820 -0.150 0.000 1.877 272 A HA -0.245 4.078 4.320 0.005 0.000 0.218 272 A C 2.361 179.621 177.584 -0.541 0.000 1.301 272 A CA 3.774 55.666 52.037 -0.242 0.000 0.699 272 A CB -1.802 17.054 19.000 -0.240 0.000 0.844 272 A HN 1.443 nan 8.150 nan 0.000 0.464 273 V N -2.218 117.237 119.914 -0.766 0.000 2.495 273 V HA -0.337 3.786 4.120 0.005 0.000 0.260 273 V C 1.955 177.824 176.094 -0.375 0.000 1.097 273 V CA 3.005 64.812 62.300 -0.823 0.000 1.105 273 V CB -1.231 30.329 31.823 -0.438 0.000 0.678 273 V HN 0.546 nan 8.190 nan 0.000 0.469 274 E N 1.108 121.177 120.200 -0.219 0.000 2.150 274 E HA 0.067 4.420 4.350 0.005 0.000 0.193 274 E C 2.331 178.919 176.600 -0.020 0.000 0.985 274 E CA 1.412 57.761 56.400 -0.086 0.000 0.814 274 E CB -0.790 28.875 29.700 -0.058 0.000 0.752 274 E HN 0.760 nan 8.360 nan 0.000 0.466 275 A N 0.704 123.522 122.820 -0.004 0.000 2.084 275 A HA -0.279 4.044 4.320 0.005 0.000 0.221 275 A C 2.049 179.731 177.584 0.163 0.000 1.161 275 A CA 1.694 53.796 52.037 0.109 0.000 0.653 275 A CB -0.517 18.605 19.000 0.203 0.000 0.802 275 A HN 0.315 nan 8.150 nan 0.000 0.457 276 E N -0.265 120.044 120.200 0.182 0.000 2.204 276 E HA -0.161 4.192 4.350 0.005 0.000 0.194 276 E C 1.899 178.566 176.600 0.111 0.000 0.989 276 E CA 1.547 58.074 56.400 0.210 0.000 0.824 276 E CB -0.084 29.763 29.700 0.246 0.000 0.756 276 E HN 0.792 nan 8.360 nan 0.000 0.477 277 T N -1.445 113.152 114.554 0.072 0.000 3.067 277 T HA 0.104 4.457 4.350 0.005 0.000 0.261 277 T C 1.069 175.799 174.700 0.049 0.000 1.110 277 T CA -0.145 61.985 62.100 0.049 0.000 1.113 277 T CB -0.095 68.790 68.868 0.030 0.000 0.917 277 T HN -0.037 nan 8.240 nan 0.000 0.499 278 L N 1.330 122.590 121.223 0.061 0.000 2.439 278 L HA 0.365 4.708 4.340 0.005 0.000 0.269 278 L C 0.286 177.192 176.870 0.060 0.000 1.179 278 L CA -0.193 54.682 54.840 0.059 0.000 0.828 278 L CB 0.514 42.615 42.059 0.070 0.000 1.106 278 L HN 0.092 nan 8.230 nan 0.000 0.467 279 K N 4.343 124.776 120.400 0.054 0.000 2.521 279 K HA 0.388 4.711 4.320 0.005 0.000 0.248 279 K C -0.763 175.874 176.600 0.062 0.000 0.978 279 K CA -0.318 55.999 56.287 0.050 0.000 0.947 279 K CB 1.863 34.386 32.500 0.037 0.000 1.165 279 K HN 0.522 nan 8.250 nan 0.000 0.445 280 M N 3.029 122.675 119.600 0.077 0.000 2.188 280 M HA 0.154 4.637 4.480 0.005 0.000 0.357 280 M C 0.184 176.548 176.300 0.106 0.000 1.204 280 M CA -0.128 55.236 55.300 0.107 0.000 1.095 280 M CB 0.950 33.640 32.600 0.151 0.000 1.604 280 M HN 0.619 nan 8.290 nan 0.000 0.464 281 T N 1.945 116.571 114.554 0.119 0.000 2.828 281 T HA 0.348 4.701 4.350 0.005 0.000 0.290 281 T C 0.959 175.771 174.700 0.187 0.000 1.019 281 T CA -0.551 61.621 62.100 0.120 0.000 1.031 281 T CB 0.952 69.884 68.868 0.108 0.000 1.001 281 T HN 0.844 nan 8.240 nan 0.000 0.531 282 R N 0.090 120.700 120.500 0.184 0.000 2.075 282 R HA -0.079 4.264 4.340 0.005 0.000 0.232 282 R C 2.632 179.248 176.300 0.527 0.000 1.126 282 R CA 1.404 57.691 56.100 0.312 0.000 0.963 282 R CB -0.313 30.146 30.300 0.265 0.000 0.858 282 R HN 0.711 nan 8.270 nan 0.000 0.435 283 Q N 0.271 120.277 119.800 0.344 0.000 2.437 283 Q HA -0.146 4.197 4.340 0.005 0.000 0.210 283 Q C 1.780 177.954 176.000 0.289 0.000 0.972 283 Q CA 0.976 56.969 55.803 0.317 0.000 0.903 283 Q CB 0.271 29.107 28.738 0.164 0.000 0.967 283 Q HN 0.358 nan 8.270 nan 0.000 0.486 284 Q N -1.505 118.454 119.800 0.265 0.000 2.250 284 Q HA -0.108 4.235 4.340 0.005 0.000 0.200 284 Q C 1.257 177.399 176.000 0.238 0.000 0.941 284 Q CA 0.565 56.487 55.803 0.199 0.000 0.872 284 Q CB 0.057 28.894 28.738 0.164 0.000 0.965 284 Q HN 0.447 nan 8.270 nan 0.000 0.480 285 W N -0.402 120.973 121.300 0.125 0.000 2.379 285 W HA -0.135 4.527 4.660 0.004 0.000 0.307 285 W C 1.103 177.655 176.519 0.054 0.000 1.200 285 W CA 1.379 58.765 57.345 0.068 0.000 1.297 285 W CB -0.115 29.219 29.460 -0.209 0.000 1.140 285 W HN 0.089 nan 8.180 nan 0.000 0.507 286 F N -0.005 120.216 119.950 0.452 0.000 2.407 286 F HA 0.000 4.530 4.527 0.005 0.000 0.299 286 F C 2.461 178.303 175.800 0.070 0.000 1.097 286 F CA 1.394 59.566 58.000 0.288 0.000 1.422 286 F CB -0.696 38.477 39.000 0.288 0.000 1.067 286 F HN -0.247 nan 8.300 nan 0.000 0.539 287 R N 0.308 120.930 120.500 0.202 0.000 2.115 287 R HA -0.030 4.313 4.340 0.005 0.000 0.226 287 R C 2.012 178.281 176.300 -0.051 0.000 1.100 287 R CA 1.078 57.226 56.100 0.080 0.000 0.980 287 R CB -0.208 30.143 30.300 0.086 0.000 0.875 287 R HN 0.280 nan 8.270 nan 0.000 0.445 288 I N -0.389 120.098 120.570 -0.137 0.000 2.716 288 I HA -0.125 4.048 4.170 0.005 0.000 0.259 288 I C 2.528 178.339 176.117 -0.509 0.000 1.172 288 I CA 0.483 61.583 61.300 -0.333 0.000 1.478 288 I CB -0.192 37.551 38.000 -0.427 0.000 1.104 288 I HN 0.143 nan 8.210 nan 0.000 0.439 289 R N 1.781 122.005 120.500 -0.461 0.000 2.062 289 R HA -0.211 4.132 4.340 0.005 0.000 0.229 289 R C 2.280 178.396 176.300 -0.307 0.000 1.128 289 R CA 1.676 57.500 56.100 -0.460 0.000 0.960 289 R CB -0.037 30.052 30.300 -0.351 0.000 0.855 289 R HN 0.088 nan 8.270 nan 0.000 0.432 290 K N 0.679 120.973 120.400 -0.177 0.000 2.009 290 K HA -0.079 4.244 4.320 0.005 0.000 0.210 290 K C 1.851 178.351 176.600 -0.166 0.000 1.049 290 K CA 1.976 58.176 56.287 -0.144 0.000 0.929 290 K CB -0.535 31.944 32.500 -0.035 0.000 0.714 290 K HN 0.213 nan 8.250 nan 0.000 0.440 291 A N 0.331 123.061 122.820 -0.151 0.000 1.986 291 A HA -0.095 4.228 4.320 0.005 0.000 0.220 291 A C 2.294 179.791 177.584 -0.145 0.000 1.171 291 A CA 2.126 54.086 52.037 -0.129 0.000 0.640 291 A CB -0.942 17.980 19.000 -0.131 0.000 0.811 291 A HN 0.508 nan 8.150 nan 0.000 0.451 292 A N -1.958 120.719 122.820 -0.237 0.000 2.072 292 A HA 0.359 4.681 4.320 0.005 0.000 0.216 292 A C 1.832 179.324 177.584 -0.153 0.000 1.156 292 A CA 1.117 53.017 52.037 -0.228 0.000 0.701 292 A CB -0.141 18.600 19.000 -0.431 0.000 0.816 292 A HN 0.374 nan 8.150 nan 0.000 0.458 293 L N -2.436 118.646 121.223 -0.235 0.000 2.349 293 L HA 0.396 4.739 4.340 0.005 0.000 0.200 293 L C 1.909 178.656 176.870 -0.205 0.000 1.064 293 L CA 1.740 56.398 54.840 -0.303 0.000 0.821 293 L CB -0.341 41.303 42.059 -0.693 0.000 1.027 293 L HN 0.543 nan 8.230 nan 0.000 0.476 294 G N -1.831 106.851 108.800 -0.196 0.000 2.231 294 G HA2 -0.224 3.739 3.960 0.005 0.000 0.206 294 G HA3 -0.224 3.739 3.960 0.005 0.000 0.206 294 G C 0.072 175.039 174.900 0.111 0.000 0.996 294 G CA 0.074 45.182 45.100 0.014 0.000 0.645 294 G HN 0.339 nan 8.290 nan 0.000 0.498 295 Y N -0.626 119.688 120.300 0.023 0.000 2.638 295 Y HA 0.843 5.396 4.550 0.005 0.000 0.339 295 Y C -0.551 175.381 175.900 0.052 0.000 1.084 295 Y CA -1.720 56.399 58.100 0.032 0.000 1.068 295 Y CB 0.713 39.191 38.460 0.029 0.000 1.294 295 Y HN -0.052 nan 8.280 nan 0.000 0.480 296 D N 1.014 121.534 120.400 0.200 0.000 2.294 296 D HA 0.351 4.994 4.640 0.005 0.000 0.250 296 D C -0.136 176.284 176.300 0.200 0.000 1.058 296 D CA -0.283 53.804 54.000 0.144 0.000 0.950 296 D CB 2.342 43.209 40.800 0.111 0.000 1.158 296 D HN 0.653 nan 8.370 nan 0.000 0.453 297 V N -0.090 119.937 119.914 0.188 0.000 3.061 297 V HA 0.130 4.253 4.120 0.005 0.000 0.306 297 V C -1.849 174.334 176.094 0.148 0.000 1.118 297 V CA -1.089 61.334 62.300 0.206 0.000 1.231 297 V CB -0.991 30.965 31.823 0.222 0.000 0.956 297 V HN 0.465 nan 8.190 nan 0.000 0.499 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P CA 0.000 63.155 63.100 0.092 0.000 0.800 298 P CB 0.000 31.750 31.700 0.083 0.000 0.726