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 2r1d_1_G DATA FIRST_RESID 35 DATA SEQUENCE GHAGTTYIFS KGGGQITYKW PPNDRPSTRA DRLAIGFSTV QKEAVLVRVD DATA SEQUENCE SSSGLGDYLE LHIHQGKIGV KFNVGTDDIA IEESNAIIND GKYHVVRFTR DATA SEQUENCE SGGNATLQVD SWPVIERYPA GRQLTIFNSQ ATIIIGGKEQ GQPFQGQLSG DATA SEQUENCE LYYNGLKVLN MAAENDANIA IVGNVRLVGE VP 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 35 G C 0.000 174.019 174.900 -1.469 0.000 0.946 35 G CA 0.000 44.461 45.100 -1.064 0.000 0.502 36 H N 1.230 119.805 119.070 -0.824 0.000 3.524 36 H HA 0.385 4.941 4.556 -0.000 0.000 0.242 36 H C 0.967 176.174 175.328 -0.201 0.000 1.328 36 H CA 0.775 56.607 56.048 -0.360 0.000 1.534 36 H CB -0.215 29.489 29.762 -0.096 0.000 1.689 36 H HN 0.696 nan 8.280 nan 0.000 0.537 37 A N 2.868 125.643 122.820 -0.075 0.000 2.404 37 A HA 0.498 4.818 4.320 -0.000 0.000 0.273 37 A C 1.280 178.890 177.584 0.042 0.000 1.144 37 A CA 0.522 52.547 52.037 -0.021 0.000 0.806 37 A CB 0.038 19.025 19.000 -0.021 0.000 1.080 37 A HN 0.906 nan 8.150 nan 0.000 0.509 38 G N 1.989 110.802 108.800 0.021 0.000 2.603 38 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.245 38 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.245 38 G C 0.186 175.095 174.900 0.015 0.000 1.195 38 G CA -0.027 45.088 45.100 0.025 0.000 0.953 38 G HN 1.282 nan 8.290 nan 0.000 0.566 39 T N 1.957 116.530 114.554 0.032 0.000 2.817 39 T HA 0.617 4.967 4.350 -0.000 0.000 0.293 39 T C -0.099 174.608 174.700 0.013 0.000 0.964 39 T CA 0.909 63.006 62.100 -0.004 0.000 1.085 39 T CB 1.270 70.166 68.868 0.046 0.000 0.921 39 T HN 0.786 nan 8.240 nan 0.000 0.502 40 T N 3.110 117.596 114.554 -0.112 0.000 2.916 40 T HA 0.504 4.854 4.350 -0.000 0.000 0.298 40 T C -1.340 173.203 174.700 -0.260 0.000 1.031 40 T CA -0.536 61.517 62.100 -0.079 0.000 0.993 40 T CB 0.862 69.664 68.868 -0.110 0.000 1.045 40 T HN 0.430 nan 8.240 nan 0.000 0.454 41 Y N 1.302 121.639 120.300 0.062 0.000 2.429 41 Y HA 0.636 5.186 4.550 -0.000 0.000 0.342 41 Y C 0.172 176.139 175.900 0.112 0.000 1.004 41 Y CA -1.090 57.029 58.100 0.033 0.000 1.075 41 Y CB 1.331 39.792 38.460 0.002 0.000 1.214 41 Y HN 0.483 nan 8.280 nan 0.000 0.455 42 I N 3.527 124.184 120.570 0.145 0.000 2.392 42 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 42 I C -1.190 174.970 176.117 0.071 0.000 0.985 42 I CA -0.565 60.841 61.300 0.177 0.000 1.221 42 I CB 0.939 38.981 38.000 0.071 0.000 1.366 42 I HN 0.398 nan 8.210 nan 0.000 0.467 43 F N 4.236 124.270 119.950 0.140 0.000 2.427 43 F HA 0.373 4.900 4.527 -0.000 0.000 0.348 43 F C 0.757 176.564 175.800 0.011 0.000 1.125 43 F CA -0.140 57.923 58.000 0.105 0.000 0.989 43 F CB 1.679 40.797 39.000 0.197 0.000 1.165 43 F HN 0.403 nan 8.300 nan 0.000 0.442 44 S N 1.378 117.153 115.700 0.124 0.000 2.967 44 S HA 0.502 4.972 4.470 -0.000 0.000 0.167 44 S C 0.467 175.091 174.600 0.041 0.000 0.696 44 S CA -0.166 58.069 58.200 0.058 0.000 0.874 44 S CB -0.045 63.173 63.200 0.030 0.000 0.718 44 S HN 0.415 nan 8.310 nan 0.000 0.634 45 K N 0.900 121.320 120.400 0.033 0.000 2.425 45 K HA 0.588 4.908 4.320 -0.000 0.000 0.259 45 K C 0.473 177.091 176.600 0.030 0.000 0.978 45 K CA -0.389 55.912 56.287 0.024 0.000 0.883 45 K CB 0.131 32.640 32.500 0.014 0.000 1.110 45 K HN 1.232 nan 8.250 nan 0.000 0.436 46 G N 1.024 109.843 108.800 0.033 0.000 2.143 46 G HA2 0.201 4.161 3.960 -0.000 0.000 0.249 46 G HA3 0.201 4.161 3.960 -0.000 0.000 0.249 46 G C 1.331 176.266 174.900 0.058 0.000 0.981 46 G CA 0.822 45.943 45.100 0.036 0.000 0.665 46 G HN 2.551 nan 8.290 nan 0.000 0.528 47 G N -1.376 107.477 108.800 0.088 0.000 2.692 47 G HA2 0.463 4.423 3.960 -0.000 0.000 0.248 47 G HA3 0.463 4.423 3.960 -0.000 0.000 0.248 47 G C 1.028 176.017 174.900 0.149 0.000 1.340 47 G CA 0.851 46.047 45.100 0.159 0.000 0.896 47 G HN 2.599 nan 8.290 nan 0.000 0.570 48 G N -2.401 106.536 108.800 0.229 0.000 2.430 48 G HA2 0.708 4.668 3.960 -0.000 0.000 0.300 48 G HA3 0.708 4.668 3.960 -0.000 0.000 0.300 48 G C -1.356 173.688 174.900 0.240 0.000 1.330 48 G CA 0.297 45.484 45.100 0.145 0.000 0.813 48 G HN 0.965 nan 8.290 nan 0.000 0.487 49 Q N -0.937 118.944 119.800 0.135 0.000 2.416 49 Q HA 0.580 4.920 4.340 -0.000 0.000 0.281 49 Q C -1.278 174.749 176.000 0.046 0.000 1.067 49 Q CA -0.759 55.132 55.803 0.146 0.000 0.809 49 Q CB 3.201 31.982 28.738 0.071 0.000 1.418 49 Q HN 0.489 nan 8.270 nan 0.000 0.411 50 I N 1.265 121.865 120.570 0.050 0.000 2.389 50 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 50 I C -0.645 175.461 176.117 -0.018 0.000 0.999 50 I CA -0.440 60.832 61.300 -0.046 0.000 1.129 50 I CB 2.113 40.040 38.000 -0.122 0.000 1.288 50 I HN 0.417 nan 8.210 nan 0.000 0.444 51 T N 5.252 119.789 114.554 -0.027 0.000 2.809 51 T HA 0.321 4.671 4.350 -0.000 0.000 0.284 51 T C -1.026 173.663 174.700 -0.018 0.000 0.992 51 T CA -0.419 61.669 62.100 -0.020 0.000 0.957 51 T CB 0.845 69.695 68.868 -0.031 0.000 0.942 51 T HN 0.312 nan 8.240 nan 0.000 0.439 52 Y N 3.228 123.432 120.300 -0.159 0.000 2.330 52 Y HA 0.528 5.078 4.550 0.000 0.000 0.336 52 Y C -0.217 175.545 175.900 -0.231 0.000 1.036 52 Y CA -0.797 57.165 58.100 -0.231 0.000 1.125 52 Y CB 0.774 39.028 38.460 -0.343 0.000 1.194 52 Y HN 0.412 nan 8.280 nan 0.000 0.469 53 K N 6.587 126.476 120.400 -0.852 0.000 2.358 53 K HA 0.154 4.474 4.320 -0.000 0.000 0.260 53 K C -0.937 175.186 176.600 -0.795 0.000 0.956 53 K CA -0.732 55.213 56.287 -0.571 0.000 0.834 53 K CB 1.236 33.576 32.500 -0.266 0.000 1.102 53 K HN 0.620 nan 8.250 nan 0.000 0.431 54 W N 3.190 124.244 121.300 -0.412 0.000 2.209 54 W HA 0.043 4.703 4.660 -0.000 0.000 0.344 54 W C -1.948 174.475 176.519 -0.159 0.000 1.285 54 W CA -1.332 55.898 57.345 -0.192 0.000 1.267 54 W CB -0.139 29.319 29.460 -0.003 0.000 1.167 54 W HN 0.298 nan 8.180 nan 0.000 0.574 55 P HA 0.014 nan 4.420 nan 0.000 0.269 55 P C -1.760 175.590 177.300 0.084 0.000 1.209 55 P CA -0.507 62.633 63.100 0.066 0.000 0.776 55 P CB 0.129 31.867 31.700 0.064 0.000 0.876 56 P HA -0.248 nan 4.420 nan 0.000 0.217 56 P C 0.873 178.185 177.300 0.019 0.000 1.162 56 P CA 1.729 64.846 63.100 0.027 0.000 0.901 56 P CB -0.226 31.482 31.700 0.013 0.000 0.793 57 N N -0.745 117.967 118.700 0.021 0.000 2.443 57 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 57 N C 0.368 175.881 175.510 0.006 0.000 1.037 57 N CA 1.113 54.169 53.050 0.010 0.000 0.896 57 N CB -0.613 37.882 38.487 0.014 0.000 0.959 57 N HN 0.265 nan 8.380 nan 0.000 0.442 58 D N -0.002 120.415 120.400 0.029 0.000 2.501 58 D HA 0.087 4.727 4.640 -0.000 0.000 0.226 58 D C -0.132 176.124 176.300 -0.073 0.000 1.198 58 D CA -0.149 53.867 54.000 0.027 0.000 0.830 58 D CB 0.199 41.076 40.800 0.129 0.000 1.014 58 D HN 0.105 nan 8.370 nan 0.000 0.496 59 R N 2.424 122.845 120.500 -0.132 0.000 2.404 59 R HA 0.166 4.506 4.340 -0.000 0.000 0.315 59 R C -2.168 173.868 176.300 -0.440 0.000 1.032 59 R CA -0.976 54.913 56.100 -0.352 0.000 0.992 59 R CB 0.174 30.346 30.300 -0.214 0.000 0.959 59 R HN 0.026 nan 8.270 nan 0.000 0.428 60 P HA 0.067 nan 4.420 nan 0.000 0.275 60 P C -0.816 176.239 177.300 -0.408 0.000 1.227 60 P CA -0.209 62.607 63.100 -0.474 0.000 0.781 60 P CB 1.273 32.671 31.700 -0.505 0.000 0.906 61 S N 0.998 116.551 115.700 -0.245 0.000 2.472 61 S HA 0.661 5.131 4.470 -0.000 0.000 0.303 61 S C 0.017 174.550 174.600 -0.111 0.000 1.099 61 S CA -0.424 57.673 58.200 -0.170 0.000 1.077 61 S CB 1.181 64.323 63.200 -0.096 0.000 1.031 61 S HN 0.677 nan 8.310 nan 0.000 0.487 62 T N -0.842 113.680 114.554 -0.053 0.000 2.909 62 T HA 0.490 4.840 4.350 -0.000 0.000 0.299 62 T C 0.574 175.294 174.700 0.034 0.000 1.073 62 T CA -1.119 60.970 62.100 -0.018 0.000 0.999 62 T CB 1.527 70.378 68.868 -0.028 0.000 1.098 62 T HN 0.618 nan 8.240 nan 0.000 0.477 63 R N 1.340 121.846 120.500 0.010 0.000 2.210 63 R HA 0.628 4.968 4.340 -0.000 0.000 0.203 63 R C 0.686 176.984 176.300 -0.003 0.000 1.010 63 R CA 0.265 56.373 56.100 0.012 0.000 1.008 63 R CB 0.115 30.416 30.300 0.002 0.000 0.923 63 R HN 0.738 nan 8.270 nan 0.000 0.469 64 A N 0.434 123.244 122.820 -0.016 0.000 2.515 64 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 64 A C -1.772 175.792 177.584 -0.033 0.000 1.094 64 A CA -0.966 51.042 52.037 -0.048 0.000 0.718 64 A CB 1.652 20.616 19.000 -0.059 0.000 1.307 64 A HN 0.200 nan 8.150 nan 0.000 0.408 65 D N 0.136 120.508 120.400 -0.048 0.000 2.756 65 D HA 0.528 5.168 4.640 -0.000 0.000 0.226 65 D C -1.078 175.218 176.300 -0.006 0.000 1.186 65 D CA -0.302 53.699 54.000 0.000 0.000 0.845 65 D CB 2.137 43.065 40.800 0.214 0.000 1.610 65 D HN 0.483 nan 8.370 nan 0.000 0.465 66 R N 0.752 121.255 120.500 0.005 0.000 2.513 66 R HA 0.601 4.941 4.340 -0.000 0.000 0.301 66 R C -1.229 175.243 176.300 0.287 0.000 0.968 66 R CA -0.817 55.354 56.100 0.119 0.000 0.872 66 R CB 1.917 32.294 30.300 0.128 0.000 1.177 66 R HN 0.231 nan 8.270 nan 0.000 0.444 67 L N 2.205 123.668 121.223 0.400 0.000 2.410 67 L HA 0.857 5.197 4.340 -0.000 0.000 0.270 67 L C -1.549 175.513 176.870 0.321 0.000 0.983 67 L CA -0.271 54.846 54.840 0.462 0.000 0.822 67 L CB 2.121 44.469 42.059 0.483 0.000 1.285 67 L HN 0.764 nan 8.230 nan 0.000 0.409 68 A N 5.709 128.709 122.820 0.300 0.000 2.486 68 A HA 0.879 5.199 4.320 -0.000 0.000 0.300 68 A C -1.537 176.160 177.584 0.188 0.000 1.048 68 A CA -0.428 51.725 52.037 0.195 0.000 0.696 68 A CB 1.303 20.377 19.000 0.124 0.000 1.278 68 A HN 0.895 nan 8.150 nan 0.000 0.405 69 I N 0.824 121.486 120.570 0.153 0.000 2.842 69 I HA 0.649 4.819 4.170 -0.000 0.000 0.297 69 I C -0.051 176.184 176.117 0.195 0.000 1.380 69 I CA -0.483 60.919 61.300 0.169 0.000 1.018 69 I CB 2.144 40.213 38.000 0.115 0.000 1.311 69 I HN 0.891 nan 8.210 nan 0.000 0.439 70 G N 5.043 113.976 108.800 0.221 0.000 2.367 70 G HA2 0.680 4.640 3.960 -0.000 0.000 0.314 70 G HA3 0.680 4.640 3.960 -0.000 0.000 0.314 70 G C -1.357 173.736 174.900 0.321 0.000 1.130 70 G CA -0.381 44.797 45.100 0.130 0.000 0.864 70 G HN 0.630 nan 8.290 nan 0.000 0.486 71 F N -0.022 119.955 119.950 0.046 0.000 2.686 71 F HA 0.829 5.356 4.527 0.000 0.000 0.311 71 F C -0.446 175.526 175.800 0.286 0.000 1.128 71 F CA -1.404 56.745 58.000 0.249 0.000 0.946 71 F CB 1.769 40.800 39.000 0.051 0.000 1.336 71 F HN 0.663 nan 8.300 nan 0.000 0.457 72 S N 0.427 116.488 115.700 0.603 0.000 2.536 72 S HA 0.825 5.295 4.470 -0.000 0.000 0.271 72 S C -1.060 173.841 174.600 0.502 0.000 1.134 72 S CA -0.403 58.050 58.200 0.422 0.000 0.897 72 S CB 1.612 65.019 63.200 0.346 0.000 1.094 72 S HN 1.342 nan 8.310 nan 0.000 0.473 73 T N -0.226 114.554 114.554 0.376 0.000 2.831 73 T HA 0.437 4.787 4.350 -0.000 0.000 0.333 73 T C -0.240 174.561 174.700 0.169 0.000 1.684 73 T CA 0.042 62.269 62.100 0.212 0.000 1.049 73 T CB 1.127 70.154 68.868 0.266 0.000 1.518 73 T HN 1.706 nan 8.240 nan 0.000 0.491 74 V N 0.420 120.379 119.914 0.075 0.000 3.528 74 V HA 0.485 4.605 4.120 -0.000 0.000 0.294 74 V C 0.645 176.773 176.094 0.058 0.000 1.404 74 V CA -0.043 62.304 62.300 0.078 0.000 1.065 74 V CB -0.274 31.582 31.823 0.056 0.000 0.904 74 V HN 0.777 nan 8.190 nan 0.000 0.435 75 Q N 1.007 120.831 119.800 0.039 0.000 2.337 75 Q HA 0.230 4.570 4.340 -0.000 0.000 0.270 75 Q C 0.658 176.693 176.000 0.058 0.000 1.002 75 Q CA 0.093 55.913 55.803 0.028 0.000 0.888 75 Q CB 1.498 30.236 28.738 -0.001 0.000 1.222 75 Q HN 0.422 nan 8.270 nan 0.000 0.400 76 K N 1.066 121.490 120.400 0.041 0.000 2.103 76 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 76 K C -0.047 176.584 176.600 0.052 0.000 1.052 76 K CA 0.972 57.281 56.287 0.037 0.000 0.945 76 K CB 0.436 32.944 32.500 0.014 0.000 0.722 76 K HN 0.461 nan 8.250 nan 0.000 0.443 77 E N -0.192 120.042 120.200 0.057 0.000 2.218 77 E HA 0.537 4.887 4.350 -0.000 0.000 0.263 77 E C -1.321 175.319 176.600 0.067 0.000 0.879 77 E CA -0.500 55.942 56.400 0.070 0.000 0.762 77 E CB 2.105 31.844 29.700 0.064 0.000 1.166 77 E HN 0.141 nan 8.360 nan 0.000 0.415 78 A N 1.799 124.668 122.820 0.082 0.000 2.605 78 A HA 0.520 4.840 4.320 -0.000 0.000 0.294 78 A C -1.291 176.343 177.584 0.083 0.000 1.062 78 A CA -0.619 51.479 52.037 0.103 0.000 0.682 78 A CB 1.357 20.488 19.000 0.218 0.000 1.278 78 A HN 0.239 nan 8.150 nan 0.000 0.410 79 V N 3.378 123.325 119.914 0.055 0.000 2.370 79 V HA 0.289 4.409 4.120 -0.000 0.000 0.279 79 V C 0.876 176.918 176.094 -0.086 0.000 1.029 79 V CA -0.225 62.086 62.300 0.018 0.000 0.870 79 V CB 1.069 32.902 31.823 0.016 0.000 0.984 79 V HN 0.844 nan 8.190 nan 0.000 0.451 80 L N 4.628 125.726 121.223 -0.207 0.000 2.189 80 L HA 0.299 4.639 4.340 -0.000 0.000 0.199 80 L C 0.152 176.842 176.870 -0.301 0.000 1.074 80 L CA 1.016 55.611 54.840 -0.408 0.000 0.783 80 L CB 0.175 41.895 42.059 -0.565 0.000 0.955 80 L HN 0.396 nan 8.230 nan 0.000 0.460 81 V N 0.252 120.028 119.914 -0.230 0.000 2.686 81 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 81 V C -0.652 175.358 176.094 -0.140 0.000 1.065 81 V CA -0.676 61.516 62.300 -0.181 0.000 0.894 81 V CB 2.654 34.364 31.823 -0.188 0.000 1.004 81 V HN 0.220 nan 8.190 nan 0.000 0.424 82 R N 2.808 123.253 120.500 -0.092 0.000 2.628 82 R HA 0.841 5.181 4.340 -0.000 0.000 0.288 82 R C -2.036 174.261 176.300 -0.005 0.000 0.980 82 R CA -0.438 55.643 56.100 -0.032 0.000 0.891 82 R CB 2.304 32.607 30.300 0.005 0.000 1.188 82 R HN 0.527 nan 8.270 nan 0.000 0.450 83 V N 3.895 123.849 119.914 0.066 0.000 2.444 83 V HA 0.377 4.497 4.120 -0.000 0.000 0.294 83 V C -0.697 175.614 176.094 0.362 0.000 1.022 83 V CA -0.746 61.647 62.300 0.155 0.000 0.850 83 V CB 1.735 33.619 31.823 0.102 0.000 0.992 83 V HN 0.779 nan 8.190 nan 0.000 0.426 84 D N 2.516 123.092 120.400 0.294 0.000 2.256 84 D HA 0.444 5.084 4.640 -0.000 0.000 0.246 84 D C 0.071 176.517 176.300 0.242 0.000 1.042 84 D CA -0.090 54.088 54.000 0.298 0.000 0.841 84 D CB 2.434 43.337 40.800 0.172 0.000 1.223 84 D HN 0.634 nan 8.370 nan 0.000 0.470 85 S N 0.724 116.600 115.700 0.294 0.000 2.617 85 S HA 0.308 4.778 4.470 -0.000 0.000 0.259 85 S C 0.745 175.404 174.600 0.098 0.000 1.301 85 S CA -0.775 57.514 58.200 0.149 0.000 0.984 85 S CB 0.775 64.117 63.200 0.237 0.000 0.954 85 S HN 0.460 nan 8.310 nan 0.000 0.572 86 S N 0.840 116.568 115.700 0.046 0.000 2.617 86 S HA 0.274 4.744 4.470 -0.000 0.000 0.255 86 S C 0.297 174.927 174.600 0.050 0.000 1.318 86 S CA -0.764 57.461 58.200 0.042 0.000 0.978 86 S CB -0.312 62.898 63.200 0.017 0.000 0.961 86 S HN 0.734 nan 8.310 nan 0.000 0.582 87 S N 0.566 116.288 115.700 0.037 0.000 2.552 87 S HA 0.458 4.928 4.470 -0.000 0.000 0.289 87 S C 1.437 176.057 174.600 0.033 0.000 1.304 87 S CA 0.551 58.771 58.200 0.033 0.000 1.063 87 S CB -0.037 63.176 63.200 0.022 0.000 0.848 87 S HN 1.598 nan 8.310 nan 0.000 0.499 88 G N 2.099 110.920 108.800 0.035 0.000 2.232 88 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.226 88 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.226 88 G C -0.115 174.811 174.900 0.045 0.000 0.996 88 G CA -0.243 44.877 45.100 0.033 0.000 0.626 88 G HN 0.572 nan 8.290 nan 0.000 0.509 89 L N 0.408 121.668 121.223 0.062 0.000 2.331 89 L HA 0.670 5.010 4.340 -0.000 0.000 0.275 89 L C 1.745 178.684 176.870 0.114 0.000 1.022 89 L CA -0.297 54.594 54.840 0.085 0.000 0.812 89 L CB 1.730 43.848 42.059 0.098 0.000 1.257 89 L HN 0.099 nan 8.230 nan 0.000 0.435 90 G N -0.091 108.785 108.800 0.126 0.000 2.464 90 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 90 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 90 G C 0.250 175.310 174.900 0.266 0.000 1.138 90 G CA -0.123 45.076 45.100 0.165 0.000 0.793 90 G HN 0.614 nan 8.290 nan 0.000 0.539 91 D N 0.167 120.712 120.400 0.241 0.000 2.472 91 D HA 0.377 5.017 4.640 -0.000 0.000 0.237 91 D C -0.097 176.417 176.300 0.357 0.000 1.141 91 D CA 0.577 54.712 54.000 0.224 0.000 0.875 91 D CB 0.377 41.386 40.800 0.349 0.000 1.192 91 D HN 0.543 nan 8.370 nan 0.000 0.450 92 Y N -0.838 119.390 120.300 -0.120 0.000 2.713 92 Y HA 0.600 5.150 4.550 0.000 0.000 0.335 92 Y C -2.234 173.502 175.900 -0.274 0.000 1.222 92 Y CA -1.548 56.517 58.100 -0.057 0.000 1.061 92 Y CB 0.945 39.425 38.460 0.034 0.000 1.314 92 Y HN 0.279 nan 8.280 nan 0.000 0.453 93 L N 1.825 123.031 121.223 -0.028 0.000 2.464 93 L HA 0.693 5.033 4.340 -0.000 0.000 0.266 93 L C -1.571 175.296 176.870 -0.005 0.000 0.965 93 L CA -0.285 54.468 54.840 -0.145 0.000 0.833 93 L CB 2.346 44.328 42.059 -0.128 0.000 1.296 93 L HN 0.882 nan 8.230 nan 0.000 0.405 94 E N 3.906 124.052 120.200 -0.090 0.000 2.260 94 E HA 0.405 4.755 4.350 -0.000 0.000 0.266 94 E C -1.953 174.412 176.600 -0.391 0.000 0.887 94 E CA -0.813 55.520 56.400 -0.112 0.000 0.777 94 E CB 1.984 31.741 29.700 0.095 0.000 1.205 94 E HN 0.640 nan 8.360 nan 0.000 0.414 95 L N 5.614 126.617 121.223 -0.366 0.000 2.275 95 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 95 L C -1.174 175.503 176.870 -0.321 0.000 1.046 95 L CA 0.130 54.709 54.840 -0.433 0.000 0.805 95 L CB 0.524 42.381 42.059 -0.336 0.000 1.193 95 L HN 0.655 nan 8.230 nan 0.000 0.426 96 H N 3.253 122.228 119.070 -0.159 0.000 2.960 96 H HA 0.675 5.231 4.556 0.000 0.000 0.323 96 H C -1.417 173.855 175.328 -0.094 0.000 1.326 96 H CA -1.312 54.663 56.048 -0.121 0.000 1.124 96 H CB 0.678 30.397 29.762 -0.072 0.000 1.853 96 H HN 0.447 nan 8.280 nan 0.000 0.536 97 I N 1.092 121.766 120.570 0.173 0.000 2.465 97 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 97 I C -1.103 175.106 176.117 0.152 0.000 1.014 97 I CA -0.555 60.819 61.300 0.124 0.000 1.093 97 I CB 1.648 39.686 38.000 0.064 0.000 1.267 97 I HN 0.669 nan 8.210 nan 0.000 0.431 98 H N 5.938 125.019 119.070 0.017 0.000 2.924 98 H HA 0.282 4.838 4.556 -0.000 0.000 0.333 98 H C -0.812 174.516 175.328 0.001 0.000 0.979 98 H CA -0.600 55.427 56.048 -0.035 0.000 1.326 98 H CB 1.025 30.725 29.762 -0.103 0.000 1.600 98 H HN 0.573 nan 8.280 nan 0.000 0.520 99 Q N 3.782 123.423 119.800 -0.265 0.000 2.453 99 Q HA -0.237 4.103 4.340 -0.000 0.000 0.294 99 Q C 0.896 176.851 176.000 -0.076 0.000 1.295 99 Q CA 1.081 56.750 55.803 -0.223 0.000 0.853 99 Q CB -1.673 26.843 28.738 -0.370 0.000 1.193 99 Q HN 1.281 nan 8.270 nan 0.000 0.461 100 G N -0.846 107.952 108.800 -0.003 0.000 2.179 100 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 100 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 100 G C -0.070 174.874 174.900 0.074 0.000 0.977 100 G CA 0.541 45.670 45.100 0.049 0.000 0.641 100 G HN 0.180 nan 8.290 nan 0.000 0.533 101 K N 0.185 120.622 120.400 0.062 0.000 2.206 101 K HA 0.620 4.940 4.320 -0.000 0.000 0.264 101 K C -0.193 176.470 176.600 0.105 0.000 0.967 101 K CA -1.127 55.215 56.287 0.092 0.000 0.844 101 K CB 2.443 34.990 32.500 0.080 0.000 1.099 101 K HN 0.215 nan 8.250 nan 0.000 0.441 102 I N 1.363 121.986 120.570 0.089 0.000 2.529 102 I HA 0.341 4.511 4.170 -0.000 0.000 0.284 102 I C 0.256 176.409 176.117 0.059 0.000 1.082 102 I CA 0.769 62.086 61.300 0.028 0.000 1.406 102 I CB 0.797 38.783 38.000 -0.023 0.000 1.405 102 I HN 0.752 nan 8.210 nan 0.000 0.548 103 G N 5.419 114.235 108.800 0.026 0.000 2.660 103 G HA2 0.627 4.586 3.960 -0.000 0.000 0.290 103 G HA3 0.627 4.586 3.960 -0.000 0.000 0.290 103 G C -2.053 172.689 174.900 -0.264 0.000 1.432 103 G CA -0.556 44.546 45.100 0.004 0.000 0.807 103 G HN 0.483 nan 8.290 nan 0.000 0.485 104 V N 0.400 120.178 119.914 -0.228 0.000 2.604 104 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 104 V C -0.229 175.738 176.094 -0.212 0.000 1.043 104 V CA -0.845 61.202 62.300 -0.421 0.000 0.888 104 V CB 1.892 33.312 31.823 -0.672 0.000 0.995 104 V HN 0.783 nan 8.190 nan 0.000 0.429 105 K N 4.590 124.847 120.400 -0.237 0.000 2.345 105 K HA 0.745 5.065 4.320 -0.000 0.000 0.255 105 K C -1.431 175.095 176.600 -0.123 0.000 0.934 105 K CA -0.457 55.795 56.287 -0.059 0.000 0.801 105 K CB 1.645 34.234 32.500 0.148 0.000 1.137 105 K HN 0.602 nan 8.250 nan 0.000 0.424 106 F N 0.753 120.473 119.950 -0.384 0.000 2.664 106 F HA 0.610 5.137 4.527 0.000 0.000 0.317 106 F C -1.458 173.926 175.800 -0.693 0.000 1.108 106 F CA -1.031 56.551 58.000 -0.697 0.000 0.957 106 F CB 1.629 40.338 39.000 -0.485 0.000 1.365 106 F HN 0.384 nan 8.300 nan 0.000 0.475 107 N N 0.826 119.127 118.700 -0.665 0.000 2.537 107 N HA 0.355 5.095 4.740 -0.000 0.000 0.281 107 N C -1.141 174.230 175.510 -0.231 0.000 1.097 107 N CA -0.350 52.432 53.050 -0.447 0.000 0.964 107 N CB 2.410 40.660 38.487 -0.395 0.000 1.588 107 N HN 1.003 nan 8.380 nan 0.000 0.511 108 V N 0.875 120.753 119.914 -0.061 0.000 2.988 108 V HA 0.651 4.771 4.120 -0.000 0.000 0.356 108 V C 1.010 177.127 176.094 0.039 0.000 1.380 108 V CA 0.559 62.862 62.300 0.006 0.000 1.184 108 V CB 0.101 31.965 31.823 0.068 0.000 1.204 108 V HN 0.854 nan 8.190 nan 0.000 0.530 109 G N -0.275 108.535 108.800 0.017 0.000 2.296 109 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.188 109 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.188 109 G C 0.336 175.246 174.900 0.016 0.000 1.000 109 G CA 0.379 45.499 45.100 0.033 0.000 0.672 109 G HN 0.566 nan 8.290 nan 0.000 0.483 110 T N 0.665 115.217 114.554 -0.004 0.000 2.589 110 T HA 0.396 4.746 4.350 -0.000 0.000 0.178 110 T C 0.111 174.789 174.700 -0.036 0.000 0.708 110 T CA 0.349 62.441 62.100 -0.013 0.000 1.734 110 T CB 0.194 69.057 68.868 -0.008 0.000 2.792 110 T HN 0.161 nan 8.240 nan 0.000 0.406 111 D N 1.963 122.324 120.400 -0.066 0.000 2.294 111 D HA 0.325 4.965 4.640 -0.000 0.000 0.250 111 D C -0.812 175.388 176.300 -0.166 0.000 1.058 111 D CA -0.309 53.636 54.000 -0.091 0.000 0.950 111 D CB 0.647 41.393 40.800 -0.089 0.000 1.158 111 D HN 0.212 nan 8.370 nan 0.000 0.453 112 D N 0.628 120.937 120.400 -0.150 0.000 2.425 112 D HA 0.247 4.887 4.640 -0.000 0.000 0.247 112 D C -0.141 175.968 176.300 -0.318 0.000 1.147 112 D CA 0.332 54.199 54.000 -0.221 0.000 0.879 112 D CB 0.648 41.400 40.800 -0.080 0.000 1.179 112 D HN 0.184 nan 8.370 nan 0.000 0.456 113 I N 1.629 121.854 120.570 -0.575 0.000 2.466 113 I HA 0.482 4.652 4.170 -0.000 0.000 0.289 113 I C -0.373 175.472 176.117 -0.453 0.000 1.026 113 I CA -0.675 60.265 61.300 -0.601 0.000 1.078 113 I CB 1.918 39.339 38.000 -0.965 0.000 1.249 113 I HN 0.293 nan 8.210 nan 0.000 0.429 114 A N 7.466 130.178 122.820 -0.180 0.000 2.342 114 A HA 0.874 5.194 4.320 -0.000 0.000 0.323 114 A C -1.070 176.534 177.584 0.032 0.000 1.125 114 A CA -0.548 51.464 52.037 -0.041 0.000 0.785 114 A CB 1.380 20.382 19.000 0.004 0.000 1.221 114 A HN 0.741 nan 8.150 nan 0.000 0.463 115 I N 1.057 121.685 120.570 0.097 0.000 2.533 115 I HA 0.574 4.744 4.170 -0.000 0.000 0.290 115 I C -0.941 175.244 176.117 0.114 0.000 1.056 115 I CA -0.264 61.108 61.300 0.119 0.000 1.057 115 I CB 1.727 39.841 38.000 0.190 0.000 1.240 115 I HN 0.824 nan 8.210 nan 0.000 0.423 116 E N 4.967 125.230 120.200 0.105 0.000 2.292 116 E HA 0.214 4.564 4.350 -0.000 0.000 0.272 116 E C -1.425 175.242 176.600 0.111 0.000 0.881 116 E CA -0.732 55.735 56.400 0.111 0.000 0.754 116 E CB 1.891 31.660 29.700 0.116 0.000 1.201 116 E HN 0.537 nan 8.360 nan 0.000 0.425 117 E N 2.065 122.340 120.200 0.124 0.000 1.865 117 E HA 0.123 4.473 4.350 -0.000 0.000 0.269 117 E C -0.516 176.165 176.600 0.136 0.000 1.177 117 E CA 0.303 56.794 56.400 0.151 0.000 0.932 117 E CB 0.366 30.188 29.700 0.204 0.000 1.066 117 E HN 0.358 nan 8.360 nan 0.000 0.405 118 S N 3.989 119.748 115.700 0.099 0.000 2.522 118 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 118 S C 0.980 175.606 174.600 0.044 0.000 0.986 118 S CA 0.220 58.461 58.200 0.067 0.000 0.929 118 S CB -0.010 63.219 63.200 0.049 0.000 0.769 118 S HN 0.558 nan 8.310 nan 0.000 0.529 119 N N 1.306 120.029 118.700 0.039 0.000 2.392 119 N HA 0.219 4.959 4.740 -0.000 0.000 0.177 119 N C 0.197 175.655 175.510 -0.088 0.000 1.066 119 N CA 0.308 53.339 53.050 -0.033 0.000 0.895 119 N CB 0.414 38.862 38.487 -0.065 0.000 0.988 119 N HN 0.297 nan 8.380 nan 0.000 0.457 120 A N 0.975 123.779 122.820 -0.027 0.000 2.488 120 A HA 0.539 4.859 4.320 -0.000 0.000 0.298 120 A C -0.219 177.452 177.584 0.145 0.000 1.044 120 A CA -0.833 51.183 52.037 -0.035 0.000 0.693 120 A CB 0.960 19.742 19.000 -0.363 0.000 1.272 120 A HN 0.171 nan 8.150 nan 0.000 0.402 121 I N 0.291 120.921 120.570 0.100 0.000 2.813 121 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 121 I C 0.422 176.635 176.117 0.160 0.000 1.196 121 I CA 0.163 61.535 61.300 0.119 0.000 1.421 121 I CB 0.181 38.232 38.000 0.086 0.000 1.365 121 I HN 0.516 nan 8.210 nan 0.000 0.591 122 I N 1.035 121.688 120.570 0.138 0.000 4.225 122 I HA 0.259 4.429 4.170 -0.000 0.000 0.327 122 I C 0.458 176.742 176.117 0.279 0.000 1.422 122 I CA 0.057 61.377 61.300 0.034 0.000 1.150 122 I CB -0.804 37.189 38.000 -0.012 0.000 1.192 122 I HN 0.687 nan 8.210 nan 0.000 0.440 123 N N 1.467 120.309 118.700 0.238 0.000 2.802 123 N HA -0.004 4.736 4.740 -0.000 0.000 0.288 123 N C -0.066 175.564 175.510 0.200 0.000 1.268 123 N CA 0.058 53.252 53.050 0.239 0.000 1.035 123 N CB -0.401 38.187 38.487 0.167 0.000 1.353 123 N HN 0.490 nan 8.380 nan 0.000 0.522 124 D N -1.711 118.835 120.400 0.242 0.000 2.368 124 D HA 0.164 4.804 4.640 -0.000 0.000 0.218 124 D C 1.126 177.519 176.300 0.154 0.000 1.112 124 D CA -0.182 53.929 54.000 0.187 0.000 0.834 124 D CB -0.470 40.453 40.800 0.205 0.000 0.953 124 D HN 0.303 nan 8.370 nan 0.000 0.505 125 G N 0.239 109.139 108.800 0.166 0.000 2.168 125 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 125 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 125 G C 0.108 175.062 174.900 0.091 0.000 0.997 125 G CA 0.474 45.652 45.100 0.131 0.000 0.708 125 G HN 0.473 nan 8.290 nan 0.000 0.520 126 K N -1.226 119.198 120.400 0.041 0.000 2.208 126 K HA 0.583 4.903 4.320 -0.000 0.000 0.247 126 K C -0.001 176.370 176.600 -0.381 0.000 0.953 126 K CA -1.196 55.020 56.287 -0.118 0.000 0.837 126 K CB 1.173 33.593 32.500 -0.132 0.000 1.131 126 K HN 0.171 nan 8.250 nan 0.000 0.431 127 Y N 3.073 123.071 120.300 -0.503 0.000 2.610 127 Y HA 0.009 4.559 4.550 -0.000 0.000 0.332 127 Y C -0.471 174.845 175.900 -0.973 0.000 1.201 127 Y CA 0.743 58.457 58.100 -0.644 0.000 1.465 127 Y CB 0.329 38.442 38.460 -0.578 0.000 1.283 127 Y HN 0.493 nan 8.280 nan 0.000 0.563 128 H N 3.821 122.065 119.070 -1.378 0.000 2.928 128 H HA 0.532 5.088 4.556 -0.000 0.000 0.371 128 H C -1.237 173.250 175.328 -1.402 0.000 1.186 128 H CA -0.855 54.410 56.048 -1.304 0.000 1.134 128 H CB 1.674 30.771 29.762 -1.109 0.000 1.824 128 H HN 0.443 nan 8.280 nan 0.000 0.554 129 V N 1.975 121.478 119.914 -0.684 0.000 2.459 129 V HA 0.282 4.402 4.120 -0.000 0.000 0.295 129 V C -0.057 175.952 176.094 -0.141 0.000 1.029 129 V CA -0.767 61.325 62.300 -0.348 0.000 0.874 129 V CB 2.077 33.782 31.823 -0.195 0.000 0.985 129 V HN 0.435 nan 8.190 nan 0.000 0.438 130 V N 6.532 126.481 119.914 0.059 0.000 2.495 130 V HA 0.654 4.774 4.120 -0.000 0.000 0.298 130 V C -0.413 175.730 176.094 0.081 0.000 1.031 130 V CA -0.539 61.812 62.300 0.085 0.000 0.871 130 V CB 1.807 33.728 31.823 0.163 0.000 0.988 130 V HN 0.944 nan 8.190 nan 0.000 0.432 131 R N 5.765 126.306 120.500 0.067 0.000 2.480 131 R HA 0.541 4.881 4.340 -0.000 0.000 0.306 131 R C -1.602 174.784 176.300 0.144 0.000 0.958 131 R CA -0.398 55.753 56.100 0.086 0.000 0.861 131 R CB 2.345 32.656 30.300 0.019 0.000 1.171 131 R HN 0.705 nan 8.270 nan 0.000 0.445 132 F N 1.233 121.186 119.950 0.006 0.000 2.540 132 F HA 0.497 5.024 4.527 0.000 0.000 0.317 132 F C -1.050 174.741 175.800 -0.015 0.000 1.104 132 F CA -0.322 57.673 58.000 -0.008 0.000 0.913 132 F CB 2.315 41.310 39.000 -0.009 0.000 1.170 132 F HN 0.280 nan 8.300 nan 0.000 0.450 133 T N 6.114 120.135 114.554 -0.889 0.000 2.824 133 T HA 0.414 4.764 4.350 -0.000 0.000 0.282 133 T C -1.043 172.923 174.700 -1.222 0.000 0.993 133 T CA -0.678 60.941 62.100 -0.801 0.000 0.967 133 T CB 1.446 70.079 68.868 -0.392 0.000 0.960 133 T HN 0.704 nan 8.240 nan 0.000 0.441 134 R N 1.776 121.763 120.500 -0.855 0.000 2.393 134 R HA 0.618 4.958 4.340 -0.000 0.000 0.310 134 R C -0.940 175.164 176.300 -0.327 0.000 0.968 134 R CA -0.436 55.278 56.100 -0.643 0.000 0.867 134 R CB 1.043 30.992 30.300 -0.585 0.000 1.124 134 R HN 0.590 nan 8.270 nan 0.000 0.450 135 S N 3.154 118.716 115.700 -0.231 0.000 2.664 135 S HA 0.480 4.950 4.470 -0.000 0.000 0.262 135 S C 0.215 174.793 174.600 -0.037 0.000 1.229 135 S CA 0.422 58.556 58.200 -0.110 0.000 1.151 135 S CB 0.741 63.888 63.200 -0.088 0.000 1.054 135 S HN 1.085 nan 8.310 nan 0.000 0.483 136 G N 4.193 112.984 108.800 -0.015 0.000 2.591 136 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.298 136 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.298 136 G C 0.944 175.902 174.900 0.097 0.000 1.195 136 G CA 0.242 45.365 45.100 0.039 0.000 0.989 136 G HN 1.482 nan 8.290 nan 0.000 0.551 137 G N 0.579 109.458 108.800 0.132 0.000 2.920 137 G HA2 0.294 4.254 3.960 -0.000 0.000 0.208 137 G HA3 0.294 4.254 3.960 -0.000 0.000 0.208 137 G C 0.550 175.589 174.900 0.232 0.000 1.159 137 G CA 0.931 46.158 45.100 0.211 0.000 0.784 137 G HN 0.650 nan 8.290 nan 0.000 0.535 138 N N 0.437 119.211 118.700 0.123 0.000 2.466 138 N HA 0.684 5.424 4.740 -0.000 0.000 0.294 138 N C -0.435 175.024 175.510 -0.086 0.000 1.129 138 N CA -0.135 52.917 53.050 0.004 0.000 0.931 138 N CB 2.012 40.495 38.487 -0.007 0.000 1.193 138 N HN 0.141 nan 8.380 nan 0.000 0.500 139 A N -0.135 122.574 122.820 -0.186 0.000 2.556 139 A HA 0.784 5.104 4.320 -0.000 0.000 0.294 139 A C -0.606 176.804 177.584 -0.291 0.000 1.091 139 A CA -0.632 51.250 52.037 -0.258 0.000 0.704 139 A CB 1.190 20.194 19.000 0.007 0.000 1.300 139 A HN 0.634 nan 8.150 nan 0.000 0.406 140 T N -1.165 113.187 114.554 -0.336 0.000 2.906 140 T HA 0.746 5.096 4.350 -0.000 0.000 0.295 140 T C -1.062 173.564 174.700 -0.123 0.000 1.061 140 T CA -0.598 61.386 62.100 -0.194 0.000 1.000 140 T CB 1.402 70.173 68.868 -0.161 0.000 1.103 140 T HN 1.477 nan 8.240 nan 0.000 0.486 141 L N 0.714 121.939 121.223 0.004 0.000 2.482 141 L HA 0.696 5.036 4.340 -0.000 0.000 0.263 141 L C -1.253 175.657 176.870 0.067 0.000 0.957 141 L CA -0.271 54.625 54.840 0.093 0.000 0.836 141 L CB 2.281 44.444 42.059 0.173 0.000 1.324 141 L HN 0.964 nan 8.230 nan 0.000 0.406 142 Q N 2.770 122.604 119.800 0.057 0.000 2.340 142 Q HA 0.688 5.028 4.340 -0.000 0.000 0.276 142 Q C -2.078 173.904 176.000 -0.030 0.000 1.048 142 Q CA -0.729 55.091 55.803 0.029 0.000 0.832 142 Q CB 2.877 31.622 28.738 0.011 0.000 1.373 142 Q HN 0.551 nan 8.270 nan 0.000 0.409 143 V N 3.960 123.804 119.914 -0.117 0.000 2.495 143 V HA 0.273 4.393 4.120 -0.000 0.000 0.298 143 V C -0.019 175.725 176.094 -0.583 0.000 1.031 143 V CA -0.339 61.736 62.300 -0.374 0.000 0.871 143 V CB 1.639 33.106 31.823 -0.594 0.000 0.988 143 V HN 1.009 nan 8.190 nan 0.000 0.432 144 D N 3.536 123.634 120.400 -0.504 0.000 3.750 144 D HA -0.261 4.379 4.640 -0.000 0.000 0.149 144 D C 1.156 177.314 176.300 -0.236 0.000 0.867 144 D CA 2.097 55.855 54.000 -0.403 0.000 1.010 144 D CB -0.892 39.574 40.800 -0.556 0.000 0.462 144 D HN 0.903 nan 8.370 nan 0.000 0.436 145 S N -1.266 114.347 115.700 -0.146 0.000 2.624 145 S HA 0.262 4.732 4.470 -0.000 0.000 0.246 145 S C -0.238 174.488 174.600 0.211 0.000 1.072 145 S CA -0.797 57.423 58.200 0.033 0.000 1.045 145 S CB -0.092 63.144 63.200 0.060 0.000 0.851 145 S HN 0.366 nan 8.310 nan 0.000 0.480 146 W N 2.992 124.302 121.300 0.017 0.000 2.112 146 W HA 0.393 5.053 4.660 -0.000 0.000 0.349 146 W C -2.555 173.972 176.519 0.014 0.000 1.289 146 W CA -2.751 54.602 57.345 0.014 0.000 1.256 146 W CB -1.099 28.368 29.460 0.010 0.000 1.148 146 W HN 0.099 nan 8.180 nan 0.000 0.590 147 P HA -0.049 nan 4.420 nan 0.000 0.265 147 P C -0.105 177.274 177.300 0.132 0.000 1.187 147 P CA 0.021 63.205 63.100 0.141 0.000 0.766 147 P CB 0.251 32.011 31.700 0.100 0.000 0.820 148 V N 4.593 124.560 119.914 0.088 0.000 2.763 148 V HA 0.011 4.131 4.120 -0.000 0.000 0.306 148 V C 0.806 176.940 176.094 0.066 0.000 1.059 148 V CA 0.450 62.790 62.300 0.066 0.000 1.138 148 V CB -0.140 31.706 31.823 0.039 0.000 0.940 148 V HN 0.339 nan 8.190 nan 0.000 0.489 149 I N 4.278 124.884 120.570 0.059 0.000 2.412 149 I HA 0.530 4.700 4.170 -0.000 0.000 0.296 149 I C -0.041 176.079 176.117 0.005 0.000 0.987 149 I CA -0.447 60.883 61.300 0.051 0.000 1.180 149 I CB 1.633 39.678 38.000 0.075 0.000 1.340 149 I HN 0.689 nan 8.210 nan 0.000 0.455 150 E N 5.051 125.242 120.200 -0.014 0.000 2.248 150 E HA 0.606 4.956 4.350 -0.000 0.000 0.267 150 E C -1.013 175.485 176.600 -0.170 0.000 0.877 150 E CA -1.054 55.267 56.400 -0.133 0.000 0.759 150 E CB 3.143 32.820 29.700 -0.038 0.000 1.182 150 E HN 0.353 nan 8.360 nan 0.000 0.418 151 R N 2.135 122.430 120.500 -0.342 0.000 2.451 151 R HA 0.290 4.630 4.340 -0.000 0.000 0.307 151 R C -1.993 174.047 176.300 -0.434 0.000 0.965 151 R CA -0.424 55.547 56.100 -0.215 0.000 0.865 151 R CB 0.563 30.829 30.300 -0.057 0.000 1.174 151 R HN 0.559 nan 8.270 nan 0.000 0.455 152 Y N 5.808 126.130 120.300 0.037 0.000 2.712 152 Y HA 0.360 4.910 4.550 -0.000 0.000 0.328 152 Y C -1.631 174.281 175.900 0.020 0.000 0.995 152 Y CA -2.250 55.868 58.100 0.030 0.000 1.283 152 Y CB 1.010 39.481 38.460 0.020 0.000 1.092 152 Y HN 0.499 nan 8.280 nan 0.000 0.519 153 P HA 0.003 nan 4.420 nan 0.000 0.266 153 P C 0.401 177.747 177.300 0.076 0.000 1.195 153 P CA 0.218 63.355 63.100 0.061 0.000 0.768 153 P CB 1.531 33.239 31.700 0.013 0.000 0.838 154 A N 3.225 126.075 122.820 0.049 0.000 2.016 154 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 154 A C 1.351 178.951 177.584 0.027 0.000 1.162 154 A CA 1.153 53.214 52.037 0.040 0.000 0.662 154 A CB -0.878 18.139 19.000 0.028 0.000 0.812 154 A HN 0.671 nan 8.150 nan 0.000 0.450 155 G N -0.554 108.257 108.800 0.018 0.000 2.415 155 G HA2 0.435 4.395 3.960 -0.000 0.000 0.269 155 G HA3 0.435 4.395 3.960 -0.000 0.000 0.269 155 G C -0.105 174.806 174.900 0.019 0.000 1.209 155 G CA -0.678 44.430 45.100 0.012 0.000 0.835 155 G HN 0.415 nan 8.290 nan 0.000 0.534 156 R N 1.416 121.927 120.500 0.019 0.000 2.458 156 R HA 0.077 4.417 4.340 -0.000 0.000 0.303 156 R C -0.124 176.190 176.300 0.022 0.000 1.013 156 R CA 0.127 56.241 56.100 0.023 0.000 1.026 156 R CB 0.255 30.567 30.300 0.019 0.000 0.948 156 R HN 0.458 nan 8.270 nan 0.000 0.417 157 Q N 3.402 123.221 119.800 0.031 0.000 2.257 157 Q HA 0.269 4.609 4.340 -0.000 0.000 0.262 157 Q C 0.075 176.098 176.000 0.040 0.000 0.997 157 Q CA -0.858 54.964 55.803 0.031 0.000 0.873 157 Q CB 1.793 30.556 28.738 0.041 0.000 1.312 157 Q HN 0.527 nan 8.270 nan 0.000 0.450 158 L N 0.883 122.129 121.223 0.038 0.000 2.479 158 L HA 0.026 4.366 4.340 -0.000 0.000 0.270 158 L C 1.366 178.275 176.870 0.064 0.000 1.236 158 L CA 0.645 55.512 54.840 0.046 0.000 0.823 158 L CB 0.139 42.224 42.059 0.044 0.000 1.098 158 L HN 0.866 nan 8.230 nan 0.000 0.500 159 T N -2.965 111.626 114.554 0.062 0.000 3.058 159 T HA 0.354 4.704 4.350 -0.000 0.000 0.278 159 T C 0.125 174.868 174.700 0.071 0.000 0.974 159 T CA -0.275 61.865 62.100 0.066 0.000 0.893 159 T CB 0.317 69.213 68.868 0.047 0.000 1.138 159 T HN 0.123 nan 8.240 nan 0.000 0.529 160 I N 2.605 123.226 120.570 0.085 0.000 2.362 160 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 160 I C -0.764 175.467 176.117 0.191 0.000 0.994 160 I CA -1.895 59.468 61.300 0.105 0.000 1.158 160 I CB 0.931 38.973 38.000 0.071 0.000 1.315 160 I HN 0.138 nan 8.210 nan 0.000 0.451 161 F N 7.339 127.292 119.950 0.004 0.000 2.439 161 F HA 0.289 4.816 4.527 -0.000 0.000 0.356 161 F C 0.499 176.291 175.800 -0.013 0.000 1.161 161 F CA -0.740 57.267 58.000 0.011 0.000 1.151 161 F CB -0.165 38.844 39.000 0.015 0.000 1.222 161 F HN 0.427 nan 8.300 nan 0.000 0.558 162 N N 3.272 122.138 118.700 0.277 0.000 2.499 162 N HA 0.003 4.743 4.740 -0.000 0.000 0.281 162 N C 0.238 175.692 175.510 -0.094 0.000 1.098 162 N CA -0.019 53.057 53.050 0.043 0.000 0.979 162 N CB 1.330 39.858 38.487 0.068 0.000 1.121 162 N HN 0.645 nan 8.380 nan 0.000 0.466 163 S N 0.946 116.539 115.700 -0.180 0.000 3.572 163 S HA -0.209 4.261 4.470 -0.000 0.000 0.394 163 S C -0.204 174.219 174.600 -0.294 0.000 0.923 163 S CA 0.229 58.307 58.200 -0.203 0.000 1.291 163 S CB -1.142 62.005 63.200 -0.088 0.000 0.914 163 S HN 0.533 nan 8.310 nan 0.000 0.545 164 Q N 1.006 120.475 119.800 -0.552 0.000 2.289 164 Q HA 0.452 4.792 4.340 -0.000 0.000 0.273 164 Q C 1.137 176.918 176.000 -0.365 0.000 1.029 164 Q CA 0.533 55.948 55.803 -0.646 0.000 0.896 164 Q CB 0.918 29.041 28.738 -1.026 0.000 1.182 164 Q HN 0.633 nan 8.270 nan 0.000 0.385 165 A N 2.664 125.515 122.820 0.053 0.000 1.999 165 A HA 0.158 4.478 4.320 -0.000 0.000 0.200 165 A C 0.552 178.398 177.584 0.437 0.000 1.363 165 A CA 0.893 53.072 52.037 0.237 0.000 0.844 165 A CB 0.671 19.736 19.000 0.108 0.000 0.954 165 A HN 0.707 nan 8.150 nan 0.000 0.481 166 T N -2.078 112.706 114.554 0.383 0.000 2.923 166 T HA 0.683 5.033 4.350 -0.000 0.000 0.311 166 T C -1.061 173.762 174.700 0.205 0.000 1.183 166 T CA -0.412 61.820 62.100 0.221 0.000 1.020 166 T CB 1.283 70.206 68.868 0.092 0.000 1.165 166 T HN 0.178 nan 8.240 nan 0.000 0.482 167 I N 2.400 123.014 120.570 0.074 0.000 2.382 167 I HA 0.453 4.623 4.170 -0.000 0.000 0.286 167 I C -0.640 175.469 176.117 -0.013 0.000 1.002 167 I CA -0.943 60.352 61.300 -0.008 0.000 1.135 167 I CB 1.409 39.345 38.000 -0.106 0.000 1.288 167 I HN 0.549 nan 8.210 nan 0.000 0.448 168 I N 7.323 127.882 120.570 -0.018 0.000 2.339 168 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 168 I C -0.450 175.645 176.117 -0.038 0.000 0.994 168 I CA -0.422 60.869 61.300 -0.015 0.000 1.191 168 I CB 1.565 39.564 38.000 -0.001 0.000 1.343 168 I HN 0.412 nan 8.210 nan 0.000 0.458 169 I N 5.549 126.106 120.570 -0.022 0.000 2.362 169 I HA 0.538 4.708 4.170 -0.000 0.000 0.289 169 I C 0.794 176.909 176.117 -0.003 0.000 0.994 169 I CA 0.043 61.314 61.300 -0.048 0.000 1.158 169 I CB 1.678 39.667 38.000 -0.018 0.000 1.315 169 I HN 0.847 nan 8.210 nan 0.000 0.451 170 G N 3.479 112.188 108.800 -0.152 0.000 2.227 170 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.168 170 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.168 170 G C 0.983 175.878 174.900 -0.008 0.000 1.006 170 G CA -0.197 44.798 45.100 -0.174 0.000 0.684 170 G HN 1.321 nan 8.290 nan 0.000 0.489 171 G N 0.503 109.294 108.800 -0.014 0.000 2.196 171 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.268 171 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.268 171 G C 1.249 176.169 174.900 0.033 0.000 0.975 171 G CA 2.029 47.134 45.100 0.008 0.000 0.648 171 G HN 1.672 nan 8.290 nan 0.000 0.538 172 K N 1.016 121.452 120.400 0.061 0.000 2.032 172 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 172 K C 2.174 178.794 176.600 0.033 0.000 1.048 172 K CA 2.225 58.549 56.287 0.061 0.000 0.927 172 K CB -0.390 32.163 32.500 0.087 0.000 0.712 172 K HN 0.534 nan 8.250 nan 0.000 0.441 173 E N 0.024 120.239 120.200 0.024 0.000 2.107 173 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 173 E C 1.684 178.283 176.600 -0.003 0.000 0.982 173 E CA 0.909 57.314 56.400 0.009 0.000 0.809 173 E CB -0.045 29.659 29.700 0.006 0.000 0.756 173 E HN 0.380 nan 8.360 nan 0.000 0.459 174 Q N -0.228 119.568 119.800 -0.006 0.000 2.585 174 Q HA -0.033 4.307 4.340 -0.000 0.000 0.219 174 Q C 1.222 177.212 176.000 -0.017 0.000 0.984 174 Q CA 1.145 56.936 55.803 -0.020 0.000 0.915 174 Q CB -0.319 28.405 28.738 -0.022 0.000 0.967 174 Q HN 0.564 nan 8.270 nan 0.000 0.530 175 G N -0.168 108.629 108.800 -0.004 0.000 2.148 175 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 175 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 175 G C 0.057 174.958 174.900 0.002 0.000 0.981 175 G CA 0.286 45.385 45.100 -0.003 0.000 0.670 175 G HN 0.414 nan 8.290 nan 0.000 0.528 176 Q N 0.246 120.051 119.800 0.009 0.000 3.230 176 Q HA 0.225 4.565 4.340 -0.000 0.000 0.303 176 Q C -2.638 173.387 176.000 0.041 0.000 0.884 176 Q CA -1.607 54.207 55.803 0.017 0.000 0.859 176 Q CB 2.336 31.078 28.738 0.006 0.000 1.432 176 Q HN 0.380 nan 8.270 nan 0.000 0.403 177 P HA -0.065 nan 4.420 nan 0.000 0.268 177 P C -0.551 176.805 177.300 0.093 0.000 1.204 177 P CA -0.048 63.099 63.100 0.078 0.000 0.768 177 P CB 0.471 32.216 31.700 0.075 0.000 0.842 178 F N 3.546 123.452 119.950 -0.074 0.000 2.443 178 F HA 0.186 4.713 4.527 -0.000 0.000 0.353 178 F C 0.328 176.124 175.800 -0.006 0.000 1.101 178 F CA 0.317 58.243 58.000 -0.123 0.000 1.226 178 F CB 0.785 39.575 39.000 -0.349 0.000 1.140 178 F HN 0.280 nan 8.300 nan 0.000 0.557 179 Q N 4.392 123.709 119.800 -0.806 0.000 2.330 179 Q HA 0.636 4.976 4.340 -0.000 0.000 0.269 179 Q C -0.202 175.244 176.000 -0.922 0.000 1.022 179 Q CA -0.563 54.903 55.803 -0.562 0.000 0.796 179 Q CB 1.978 30.572 28.738 -0.240 0.000 1.271 179 Q HN 1.084 nan 8.270 nan 0.000 0.450 180 G N 1.709 110.227 108.800 -0.470 0.000 2.302 180 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.276 180 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.276 180 G C -1.646 173.442 174.900 0.313 0.000 1.316 180 G CA -0.934 44.070 45.100 -0.159 0.000 0.988 180 G HN 0.437 nan 8.290 nan 0.000 0.479 181 Q N -0.484 119.585 119.800 0.449 0.000 2.274 181 Q HA 0.743 5.083 4.340 -0.000 0.000 0.260 181 Q C -0.703 175.576 176.000 0.465 0.000 0.974 181 Q CA -0.630 55.381 55.803 0.346 0.000 0.876 181 Q CB 2.446 31.065 28.738 -0.197 0.000 1.297 181 Q HN 0.456 nan 8.270 nan 0.000 0.446 182 L N 1.576 123.013 121.223 0.358 0.000 2.385 182 L HA 0.621 4.961 4.340 -0.000 0.000 0.273 182 L C -0.501 176.535 176.870 0.277 0.000 0.990 182 L CA -0.559 54.456 54.840 0.292 0.000 0.821 182 L CB 2.016 44.182 42.059 0.178 0.000 1.279 182 L HN 0.773 nan 8.230 nan 0.000 0.412 183 S N -0.253 115.646 115.700 0.333 0.000 2.638 183 S HA 0.722 5.192 4.470 -0.000 0.000 0.274 183 S C 0.320 175.083 174.600 0.273 0.000 1.157 183 S CA -0.183 58.199 58.200 0.302 0.000 0.826 183 S CB 1.796 65.225 63.200 0.382 0.000 1.139 183 S HN 1.078 nan 8.310 nan 0.000 0.474 184 G N 0.146 109.076 108.800 0.216 0.000 2.395 184 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.300 184 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.300 184 G C -0.287 174.732 174.900 0.197 0.000 0.998 184 G CA 0.432 45.646 45.100 0.191 0.000 1.046 184 G HN 1.314 nan 8.290 nan 0.000 0.513 185 L N 0.506 121.837 121.223 0.181 0.000 2.360 185 L HA 0.708 5.048 4.340 -0.000 0.000 0.276 185 L C -0.191 176.798 176.870 0.199 0.000 1.121 185 L CA -1.367 53.575 54.840 0.170 0.000 0.845 185 L CB 0.516 42.642 42.059 0.112 0.000 1.143 185 L HN 0.278 nan 8.230 nan 0.000 0.452 186 Y N 5.866 126.224 120.300 0.097 0.000 2.338 186 Y HA 0.463 5.013 4.550 0.000 0.000 0.333 186 Y C -1.847 174.147 175.900 0.157 0.000 0.968 186 Y CA -0.863 57.290 58.100 0.089 0.000 1.123 186 Y CB 1.175 39.672 38.460 0.061 0.000 1.165 186 Y HN 0.657 nan 8.280 nan 0.000 0.452 187 Y N 7.023 127.106 120.300 -0.362 0.000 2.327 187 Y HA 0.334 4.885 4.550 0.000 0.000 0.325 187 Y C -0.282 175.437 175.900 -0.303 0.000 0.999 187 Y CA -1.420 56.593 58.100 -0.146 0.000 1.195 187 Y CB 0.582 39.022 38.460 -0.034 0.000 1.132 187 Y HN 0.848 nan 8.280 nan 0.000 0.455 188 N N 4.473 122.723 118.700 -0.750 0.000 2.707 188 N HA -0.220 4.520 4.740 -0.000 0.000 0.253 188 N C 1.021 176.268 175.510 -0.439 0.000 0.998 188 N CA 1.953 54.677 53.050 -0.543 0.000 0.751 188 N CB -1.039 37.030 38.487 -0.696 0.000 0.920 188 N HN 1.370 nan 8.380 nan 0.000 0.539 189 G N -2.126 106.201 108.800 -0.788 0.000 2.258 189 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.233 189 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.233 189 G C 0.028 174.631 174.900 -0.494 0.000 1.006 189 G CA 0.210 45.023 45.100 -0.479 0.000 0.620 189 G HN 0.375 nan 8.290 nan 0.000 0.511 190 L N 1.143 122.060 121.223 -0.511 0.000 2.281 190 L HA 0.386 4.726 4.340 -0.000 0.000 0.285 190 L C 0.447 177.115 176.870 -0.337 0.000 1.074 190 L CA -0.230 54.391 54.840 -0.365 0.000 0.817 190 L CB 1.161 43.005 42.059 -0.359 0.000 1.168 190 L HN 0.066 nan 8.230 nan 0.000 0.434 191 K N 3.091 123.371 120.400 -0.199 0.000 2.229 191 K HA 0.158 4.478 4.320 -0.000 0.000 0.247 191 K C 0.959 177.512 176.600 -0.078 0.000 1.117 191 K CA -0.316 55.927 56.287 -0.073 0.000 1.036 191 K CB 1.056 33.561 32.500 0.008 0.000 1.654 191 K HN 0.458 nan 8.250 nan 0.000 0.405 192 V N 2.164 122.016 119.914 -0.103 0.000 2.407 192 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 192 V C 1.959 178.035 176.094 -0.031 0.000 1.055 192 V CA 1.606 63.823 62.300 -0.137 0.000 1.049 192 V CB -0.453 31.274 31.823 -0.159 0.000 0.662 192 V HN 0.667 nan 8.190 nan 0.000 0.455 193 L N 0.198 121.455 121.223 0.057 0.000 2.093 193 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 193 L C 2.423 179.406 176.870 0.189 0.000 1.085 193 L CA 1.388 56.336 54.840 0.179 0.000 0.755 193 L CB -0.852 41.386 42.059 0.298 0.000 0.904 193 L HN 0.363 nan 8.230 nan 0.000 0.435 194 N N 0.302 119.064 118.700 0.103 0.000 2.120 194 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 194 N C 1.877 177.421 175.510 0.057 0.000 1.024 194 N CA 1.458 54.552 53.050 0.074 0.000 0.852 194 N CB -0.329 38.185 38.487 0.044 0.000 1.003 194 N HN 0.303 nan 8.380 nan 0.000 0.424 195 M N 0.321 119.931 119.600 0.017 0.000 2.108 195 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 195 M C 2.173 178.496 176.300 0.038 0.000 1.066 195 M CA 1.578 56.879 55.300 0.002 0.000 1.107 195 M CB -0.323 32.238 32.600 -0.065 0.000 1.356 195 M HN 0.200 nan 8.290 nan 0.000 0.406 196 A N 0.531 123.384 122.820 0.054 0.000 1.877 196 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 196 A C 2.413 180.090 177.584 0.155 0.000 1.186 196 A CA 1.935 54.012 52.037 0.067 0.000 0.620 196 A CB -1.083 17.897 19.000 -0.033 0.000 0.822 196 A HN 0.496 nan 8.150 nan 0.000 0.443 197 A N -0.054 122.903 122.820 0.228 0.000 1.958 197 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 197 A C 1.703 179.337 177.584 0.083 0.000 1.178 197 A CA 1.768 53.902 52.037 0.161 0.000 0.642 197 A CB -0.501 18.550 19.000 0.085 0.000 0.816 197 A HN 0.681 nan 8.150 nan 0.000 0.453 198 E N -0.546 119.692 120.200 0.064 0.000 2.444 198 E HA 0.061 4.411 4.350 -0.000 0.000 0.191 198 E C -0.510 176.109 176.600 0.033 0.000 1.041 198 E CA -0.108 56.315 56.400 0.039 0.000 0.883 198 E CB 0.046 29.764 29.700 0.029 0.000 1.024 198 E HN 0.563 nan 8.360 nan 0.000 0.470 199 N N 2.265 120.988 118.700 0.039 0.000 2.754 199 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 199 N C -0.484 175.039 175.510 0.022 0.000 1.093 199 N CA 0.905 53.971 53.050 0.027 0.000 0.699 199 N CB -1.353 37.147 38.487 0.021 0.000 1.016 199 N HN 0.396 nan 8.380 nan 0.000 0.552 200 D N 0.194 120.612 120.400 0.029 0.000 2.525 200 D HA 0.100 4.740 4.640 -0.000 0.000 0.235 200 D C 1.204 177.517 176.300 0.021 0.000 1.137 200 D CA 0.857 54.878 54.000 0.034 0.000 0.868 200 D CB 0.789 41.625 40.800 0.059 0.000 1.180 200 D HN 0.360 nan 8.370 nan 0.000 0.465 201 A N 4.699 127.525 122.820 0.010 0.000 2.121 201 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 201 A C 1.474 179.032 177.584 -0.044 0.000 1.154 201 A CA 0.758 52.788 52.037 -0.013 0.000 0.679 201 A CB -0.081 18.912 19.000 -0.012 0.000 0.795 201 A HN 0.644 nan 8.150 nan 0.000 0.458 202 N N 0.001 118.665 118.700 -0.060 0.000 2.268 202 N HA 0.166 4.906 4.740 -0.000 0.000 0.204 202 N C -0.420 174.991 175.510 -0.165 0.000 1.124 202 N CA 0.224 53.163 53.050 -0.185 0.000 0.838 202 N CB 0.548 38.806 38.487 -0.381 0.000 0.994 202 N HN 0.290 nan 8.380 nan 0.000 0.489 203 I N 1.086 121.632 120.570 -0.040 0.000 2.377 203 I HA 0.414 4.584 4.170 -0.000 0.000 0.293 203 I C 0.056 176.147 176.117 -0.043 0.000 0.987 203 I CA -0.874 60.415 61.300 -0.018 0.000 1.185 203 I CB 1.439 39.450 38.000 0.018 0.000 1.341 203 I HN -0.155 nan 8.210 nan 0.000 0.455 204 A N 7.723 130.513 122.820 -0.051 0.000 2.355 204 A HA 0.830 5.150 4.320 -0.000 0.000 0.317 204 A C -0.708 176.844 177.584 -0.053 0.000 1.094 204 A CA -0.511 51.498 52.037 -0.046 0.000 0.764 204 A CB 1.197 20.170 19.000 -0.044 0.000 1.230 204 A HN 0.627 nan 8.150 nan 0.000 0.448 205 I N 2.556 123.092 120.570 -0.057 0.000 2.389 205 I HA 0.497 4.667 4.170 -0.000 0.000 0.288 205 I C -0.667 175.416 176.117 -0.056 0.000 0.999 205 I CA -0.776 60.475 61.300 -0.081 0.000 1.129 205 I CB 1.726 39.662 38.000 -0.106 0.000 1.288 205 I HN 0.420 nan 8.210 nan 0.000 0.444 206 V N 5.832 125.718 119.914 -0.046 0.000 2.914 206 V HA 0.951 5.071 4.120 -0.000 0.000 0.314 206 V C 0.349 176.430 176.094 -0.023 0.000 1.084 206 V CA 0.647 62.931 62.300 -0.027 0.000 0.963 206 V CB 1.728 33.543 31.823 -0.013 0.000 1.025 206 V HN 1.029 nan 8.190 nan 0.000 0.432 207 G N 4.377 113.167 108.800 -0.016 0.000 2.584 207 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.229 207 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.229 207 G C 0.039 174.924 174.900 -0.025 0.000 1.320 207 G CA 0.375 45.471 45.100 -0.006 0.000 0.891 207 G HN 1.256 nan 8.290 nan 0.000 0.573 208 N N 0.057 118.750 118.700 -0.012 0.000 3.124 208 N HA 0.426 5.166 4.740 -0.000 0.000 0.284 208 N C -0.406 175.050 175.510 -0.090 0.000 1.209 208 N CA -0.285 52.750 53.050 -0.025 0.000 1.149 208 N CB -0.009 38.483 38.487 0.008 0.000 1.434 208 N HN 0.545 nan 8.380 nan 0.000 0.529 209 V N 2.135 121.953 119.914 -0.159 0.000 2.483 209 V HA 0.481 4.601 4.120 -0.000 0.000 0.297 209 V C -0.152 175.867 176.094 -0.125 0.000 1.027 209 V CA -0.797 61.299 62.300 -0.340 0.000 0.855 209 V CB 1.581 33.100 31.823 -0.506 0.000 0.995 209 V HN 0.414 nan 8.190 nan 0.000 0.424 210 R N 3.304 123.772 120.500 -0.053 0.000 2.621 210 R HA 0.653 4.993 4.340 -0.000 0.000 0.292 210 R C -1.250 175.062 176.300 0.021 0.000 0.969 210 R CA -0.905 55.209 56.100 0.023 0.000 0.887 210 R CB 2.435 32.722 30.300 -0.022 0.000 1.180 210 R HN 0.588 nan 8.270 nan 0.000 0.450 211 L N 3.234 124.406 121.223 -0.084 0.000 2.290 211 L HA 0.280 4.620 4.340 -0.000 0.000 0.284 211 L C -0.721 175.985 176.870 -0.273 0.000 1.078 211 L CA -0.217 54.364 54.840 -0.431 0.000 0.815 211 L CB 1.409 43.287 42.059 -0.302 0.000 1.162 211 L HN 0.349 nan 8.230 nan 0.000 0.435 212 V N 6.025 125.753 119.914 -0.311 0.000 2.530 212 V HA 0.498 4.618 4.120 -0.000 0.000 0.282 212 V C 1.145 177.148 176.094 -0.151 0.000 1.048 212 V CA 0.030 62.225 62.300 -0.175 0.000 0.997 212 V CB 0.629 32.364 31.823 -0.146 0.000 0.987 212 V HN 0.966 nan 8.190 nan 0.000 0.477 213 G N 3.291 112.032 108.800 -0.098 0.000 2.516 213 G HA2 0.527 4.487 3.960 -0.000 0.000 0.276 213 G HA3 0.527 4.487 3.960 -0.000 0.000 0.276 213 G C 0.016 174.878 174.900 -0.062 0.000 1.390 213 G CA 0.289 45.343 45.100 -0.076 0.000 1.050 213 G HN 0.994 nan 8.290 nan 0.000 0.519 214 E N -1.518 118.654 120.200 -0.047 0.000 2.319 214 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 214 E C -0.162 176.420 176.600 -0.030 0.000 1.050 214 E CA -0.787 55.590 56.400 -0.037 0.000 0.878 214 E CB 1.265 30.947 29.700 -0.030 0.000 1.066 214 E HN 0.528 nan 8.360 nan 0.000 0.406 215 V N 4.915 124.812 119.914 -0.027 0.000 2.479 215 V HA 0.211 4.331 4.120 -0.000 0.000 0.281 215 V C -1.152 174.930 176.094 -0.019 0.000 1.031 215 V CA -1.007 61.279 62.300 -0.023 0.000 1.038 215 V CB 0.390 32.199 31.823 -0.023 0.000 0.981 215 V HN 0.946 nan 8.190 nan 0.000 0.478 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 216 P CB 0.000 31.692 31.700 -0.013 0.000 0.726