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 2dbx_1_A DATA FIRST_RESID 37 DATA SEQUENCE EEDVFHPVRA KQGXVASVDA TATQVGVDIL KEGGNAVDAA VAVGYALAVT DATA SEQUENCE HPQAGNLGGG GFXLIRSKNG NTTAIDFREX APAKATRDXF LDDQGNPDSK DATA SEQUENCE KSLTSHLASG TPGTVAGFSL ALDKYGTXPL NKVVQPAFKL ARDGFIVNDA DATA SEQUENCE LADDLKTYGS EVLPNHENSK AIFWKEGEPL KKGDTLVQAN LAKSLEXIAE DATA SEQUENCE NGPDEFYKGT IAEQIAQEXQ KNGGLITKED LAAYKAVERT PISGDYRGYQ DATA SEQUENCE VYSXPPPSSG GIHIVQILNI LENFDXKKYG FGSADAXQIX AEAEKYAYAD DATA SEQUENCE RSEYLGDPDF VKVPWQALTN KAYAKSIADQ IDINKAKPSS EIRPGKLAPY DATA SEQUENCE E 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.627 176.600 0.044 0.000 1.382 37 E CA 0.000 56.443 56.400 0.071 0.000 0.976 37 E CB 0.000 29.721 29.700 0.035 0.000 0.812 38 E N 1.116 121.329 120.200 0.023 0.000 2.427 38 E HA -0.008 4.345 4.350 0.005 0.000 0.196 38 E C -0.397 176.178 176.600 -0.042 0.000 1.028 38 E CA 0.508 56.905 56.400 -0.006 0.000 0.864 38 E CB -0.011 29.688 29.700 -0.002 0.000 0.813 38 E HN 0.095 nan 8.360 nan 0.000 0.514 39 D N 0.937 121.300 120.400 -0.061 0.000 2.304 39 D HA 0.105 4.748 4.640 0.005 0.000 0.250 39 D C 0.988 177.082 176.300 -0.342 0.000 1.107 39 D CA -0.292 53.592 54.000 -0.193 0.000 0.885 39 D CB 2.370 43.012 40.800 -0.263 0.000 1.192 39 D HN -0.202 nan 8.370 nan 0.000 0.436 40 V N 1.581 121.263 119.914 -0.386 0.000 2.825 40 V HA 0.055 4.179 4.120 0.005 0.000 0.246 40 V C 0.246 175.842 176.094 -0.830 0.000 1.068 40 V CA 0.763 62.718 62.300 -0.575 0.000 1.088 40 V CB -0.132 31.279 31.823 -0.687 0.000 0.733 40 V HN 0.353 nan 8.190 nan 0.000 0.468 41 F N -0.255 119.491 119.950 -0.340 0.000 2.444 41 F HA 0.599 5.130 4.527 0.005 0.000 0.342 41 F C -0.023 175.542 175.800 -0.392 0.000 1.121 41 F CA -0.887 56.950 58.000 -0.270 0.000 0.997 41 F CB 0.887 39.798 39.000 -0.148 0.000 1.130 41 F HN 0.078 nan 8.300 nan 0.000 0.454 42 H N 2.341 121.497 119.070 0.144 0.000 2.489 42 H HA 0.489 5.048 4.556 0.005 0.000 0.343 42 H C -2.024 173.347 175.328 0.072 0.000 1.086 42 H CA -1.671 54.424 56.048 0.079 0.000 1.198 42 H CB 0.874 30.659 29.762 0.038 0.000 1.490 42 H HN 0.423 nan 8.280 nan 0.000 0.504 43 P HA 0.165 nan 4.420 nan 0.000 0.278 43 P C -0.417 176.934 177.300 0.085 0.000 1.258 43 P CA -0.611 62.546 63.100 0.096 0.000 0.811 43 P CB 1.224 32.962 31.700 0.064 0.000 1.063 44 V N 2.164 122.112 119.914 0.057 0.000 2.715 44 V HA 0.180 4.303 4.120 0.005 0.000 0.299 44 V C 1.047 177.161 176.094 0.033 0.000 1.054 44 V CA -0.085 62.239 62.300 0.040 0.000 1.077 44 V CB 0.102 31.941 31.823 0.028 0.000 0.972 44 V HN 0.519 nan 8.190 nan 0.000 0.484 45 R N 2.384 122.899 120.500 0.025 0.000 2.711 45 R HA 0.862 5.205 4.340 0.005 0.000 0.284 45 R C -0.771 175.538 176.300 0.014 0.000 0.968 45 R CA -0.529 55.583 56.100 0.021 0.000 0.924 45 R CB 2.147 32.459 30.300 0.021 0.000 1.162 45 R HN 0.829 nan 8.270 nan 0.000 0.465 46 A N 1.297 124.124 122.820 0.013 0.000 2.594 46 A HA 0.377 4.700 4.320 0.005 0.000 0.295 46 A C -0.406 177.183 177.584 0.009 0.000 1.071 46 A CA -0.781 51.261 52.037 0.009 0.000 0.685 46 A CB 1.755 20.760 19.000 0.008 0.000 1.285 46 A HN 0.755 nan 8.150 nan 0.000 0.405 47 K N -0.095 120.309 120.400 0.007 0.000 2.308 47 K HA 0.056 4.380 4.320 0.005 0.000 0.197 47 K C 1.294 177.898 176.600 0.006 0.000 1.049 47 K CA 0.920 57.211 56.287 0.007 0.000 0.991 47 K CB 0.440 32.943 32.500 0.005 0.000 0.836 47 K HN 0.768 nan 8.250 nan 0.000 0.500 48 Q N -0.245 119.557 119.800 0.004 0.000 2.530 48 Q HA 0.163 4.506 4.340 0.005 0.000 0.198 48 Q C 0.970 176.971 176.000 0.003 0.000 0.956 48 Q CA 0.280 56.085 55.803 0.003 0.000 0.870 48 Q CB 0.515 29.255 28.738 0.002 0.000 1.050 48 Q HN 0.129 nan 8.270 nan 0.000 0.604 52 A N 2.960 125.773 122.820 -0.011 0.000 2.335 52 A HA 1.017 5.340 4.320 0.005 0.000 0.304 52 A C -0.261 177.310 177.584 -0.023 0.000 1.118 52 A CA 0.154 52.182 52.037 -0.014 0.000 0.757 52 A CB 1.701 20.696 19.000 -0.009 0.000 1.188 52 A HN 1.744 nan 8.150 nan 0.000 0.460 53 S N 0.843 116.521 115.700 -0.036 0.000 2.638 53 S HA 0.459 4.932 4.470 0.005 0.000 0.274 53 S C 0.227 174.776 174.600 -0.084 0.000 1.157 53 S CA 0.137 58.303 58.200 -0.057 0.000 0.826 53 S CB 1.154 64.318 63.200 -0.061 0.000 1.139 53 S HN 1.431 nan 8.310 nan 0.000 0.474 54 V N 0.573 120.403 119.914 -0.141 0.000 3.305 54 V HA 0.179 4.302 4.120 0.005 0.000 0.269 54 V C -0.025 175.952 176.094 -0.196 0.000 1.157 54 V CA 1.951 64.136 62.300 -0.192 0.000 1.157 54 V CB -1.069 30.550 31.823 -0.341 0.000 0.772 54 V HN 0.894 nan 8.190 nan 0.000 0.498 55 D N -1.820 118.482 120.400 -0.163 0.000 2.757 55 D HA 0.572 5.215 4.640 0.005 0.000 0.249 55 D C 0.816 177.073 176.300 -0.073 0.000 1.168 55 D CA 0.328 54.260 54.000 -0.113 0.000 0.870 55 D CB 1.978 42.699 40.800 -0.132 0.000 1.411 55 D HN 0.044 nan 8.370 nan 0.000 0.525 56 A N 2.584 125.377 122.820 -0.045 0.000 1.892 56 A HA -0.192 4.131 4.320 0.005 0.000 0.218 56 A C 1.964 179.525 177.584 -0.039 0.000 1.188 56 A CA 2.209 54.227 52.037 -0.030 0.000 0.631 56 A CB -0.927 18.067 19.000 -0.011 0.000 0.822 56 A HN 0.660 nan 8.150 nan 0.000 0.447 57 T N 0.224 114.744 114.554 -0.057 0.000 2.684 57 T HA -0.047 4.306 4.350 0.005 0.000 0.267 57 T C 2.219 176.879 174.700 -0.067 0.000 1.036 57 T CA 1.777 63.836 62.100 -0.068 0.000 1.148 57 T CB -0.510 68.283 68.868 -0.126 0.000 0.863 57 T HN 0.636 nan 8.240 nan 0.000 0.436 58 A N 1.141 123.913 122.820 -0.080 0.000 1.933 58 A HA -0.119 4.204 4.320 0.005 0.000 0.218 58 A C 2.563 180.121 177.584 -0.044 0.000 1.175 58 A CA 2.038 54.039 52.037 -0.060 0.000 0.628 58 A CB -1.231 17.731 19.000 -0.064 0.000 0.814 58 A HN 0.464 nan 8.150 nan 0.000 0.444 59 T N 0.203 114.731 114.554 -0.044 0.000 2.746 59 T HA -0.177 4.177 4.350 0.005 0.000 0.267 59 T C 2.027 176.713 174.700 -0.024 0.000 1.039 59 T CA 1.817 63.897 62.100 -0.032 0.000 1.142 59 T CB -0.270 68.581 68.868 -0.030 0.000 0.866 59 T HN 0.661 nan 8.240 nan 0.000 0.444 60 Q N 0.185 119.971 119.800 -0.023 0.000 2.167 60 Q HA -0.025 4.318 4.340 0.005 0.000 0.202 60 Q C 2.494 178.486 176.000 -0.015 0.000 0.970 60 Q CA 0.848 56.642 55.803 -0.016 0.000 0.855 60 Q CB -0.283 28.448 28.738 -0.013 0.000 0.911 60 Q HN 0.331 nan 8.270 nan 0.000 0.438 61 V N 0.545 120.448 119.914 -0.019 0.000 2.343 61 V HA -0.201 3.922 4.120 0.005 0.000 0.247 61 V C 2.216 178.300 176.094 -0.016 0.000 1.051 61 V CA 2.056 64.347 62.300 -0.014 0.000 1.036 61 V CB -1.044 30.771 31.823 -0.014 0.000 0.654 61 V HN 0.539 nan 8.190 nan 0.000 0.451 62 G N -0.448 108.339 108.800 -0.021 0.000 2.418 62 G HA2 -0.191 3.772 3.960 0.005 0.000 0.217 62 G HA3 -0.191 3.772 3.960 0.005 0.000 0.217 62 G C 1.666 176.555 174.900 -0.017 0.000 1.158 62 G CA 1.175 46.261 45.100 -0.023 0.000 0.771 62 G HN 0.383 nan 8.290 nan 0.000 0.545 63 V N 1.366 121.272 119.914 -0.014 0.000 2.407 63 V HA -0.143 3.981 4.120 0.005 0.000 0.248 63 V C 2.533 178.622 176.094 -0.008 0.000 1.055 63 V CA 2.057 64.351 62.300 -0.010 0.000 1.049 63 V CB -0.357 31.462 31.823 -0.008 0.000 0.662 63 V HN 0.278 nan 8.190 nan 0.000 0.455 64 D N 0.066 120.461 120.400 -0.008 0.000 2.144 64 D HA -0.125 4.518 4.640 0.005 0.000 0.199 64 D C 2.149 178.445 176.300 -0.007 0.000 0.984 64 D CA 1.113 55.110 54.000 -0.005 0.000 0.834 64 D CB -0.121 40.677 40.800 -0.003 0.000 0.955 64 D HN 0.270 nan 8.370 nan 0.000 0.465 65 I N 0.944 121.508 120.570 -0.010 0.000 2.226 65 I HA -0.200 3.973 4.170 0.005 0.000 0.245 65 I C 2.533 178.644 176.117 -0.011 0.000 1.100 65 I CA 0.747 62.039 61.300 -0.013 0.000 1.374 65 I CB -0.897 37.092 38.000 -0.019 0.000 1.057 65 I HN 0.061 nan 8.210 nan 0.000 0.413 66 L N 0.261 121.478 121.223 -0.010 0.000 2.046 66 L HA -0.211 4.132 4.340 0.005 0.000 0.208 66 L C 2.506 179.373 176.870 -0.005 0.000 1.077 66 L CA 1.378 56.214 54.840 -0.007 0.000 0.747 66 L CB -0.609 41.446 42.059 -0.007 0.000 0.896 66 L HN 0.186 nan 8.230 nan 0.000 0.432 67 K N 0.149 120.546 120.400 -0.004 0.000 2.209 67 K HA -0.177 4.146 4.320 0.005 0.000 0.204 67 K C 1.803 178.402 176.600 -0.003 0.000 1.048 67 K CA 1.209 57.495 56.287 -0.003 0.000 0.940 67 K CB -0.051 32.448 32.500 -0.002 0.000 0.729 67 K HN 0.395 nan 8.250 nan 0.000 0.451 68 E N -0.778 119.420 120.200 -0.004 0.000 2.427 68 E HA -0.041 4.312 4.350 0.005 0.000 0.196 68 E C 0.906 177.504 176.600 -0.004 0.000 1.028 68 E CA 0.493 56.891 56.400 -0.004 0.000 0.864 68 E CB 0.330 30.027 29.700 -0.005 0.000 0.813 68 E HN 0.508 nan 8.360 nan 0.000 0.514 69 G N 0.646 109.443 108.800 -0.004 0.000 2.192 69 G HA2 -0.184 3.779 3.960 0.005 0.000 0.193 69 G HA3 -0.184 3.779 3.960 0.005 0.000 0.193 69 G C 0.443 175.341 174.900 -0.003 0.000 0.999 69 G CA -0.420 44.678 45.100 -0.003 0.000 0.659 69 G HN 0.456 nan 8.290 nan 0.000 0.503 70 G N 0.388 109.185 108.800 -0.005 0.000 2.503 70 G HA2 0.529 4.493 3.960 0.005 0.000 0.257 70 G HA3 0.529 4.493 3.960 0.005 0.000 0.257 70 G C 0.410 175.308 174.900 -0.003 0.000 1.214 70 G CA 0.451 45.548 45.100 -0.006 0.000 0.839 70 G HN 0.895 nan 8.290 nan 0.000 0.559 71 N N -0.193 118.508 118.700 0.001 0.000 2.418 71 N HA 0.436 5.179 4.740 0.005 0.000 0.283 71 N C 1.462 176.971 175.510 -0.001 0.000 1.267 71 N CA 0.041 53.093 53.050 0.004 0.000 0.975 71 N CB 0.465 38.961 38.487 0.016 0.000 1.167 71 N HN 0.439 nan 8.380 nan 0.000 0.581 72 A N -0.286 122.533 122.820 -0.001 0.000 1.908 72 A HA -0.107 4.217 4.320 0.005 0.000 0.218 72 A C 2.123 179.701 177.584 -0.011 0.000 1.181 72 A CA 1.968 54.000 52.037 -0.008 0.000 0.627 72 A CB -1.204 17.789 19.000 -0.011 0.000 0.818 72 A HN 0.433 nan 8.150 nan 0.000 0.445 73 V N 0.592 120.508 119.914 0.004 0.000 2.358 73 V HA -0.233 3.891 4.120 0.005 0.000 0.246 73 V C 2.180 178.263 176.094 -0.017 0.000 1.047 73 V CA 2.183 64.489 62.300 0.010 0.000 1.035 73 V CB -0.799 31.064 31.823 0.067 0.000 0.658 73 V HN 0.522 nan 8.190 nan 0.000 0.452 74 D N 0.710 121.104 120.400 -0.010 0.000 2.104 74 D HA -0.175 4.469 4.640 0.005 0.000 0.194 74 D C 2.250 178.520 176.300 -0.050 0.000 0.994 74 D CA 1.838 55.822 54.000 -0.027 0.000 0.830 74 D CB -0.322 40.468 40.800 -0.016 0.000 0.959 74 D HN 0.451 nan 8.370 nan 0.000 0.452 75 A N 1.190 123.985 122.820 -0.041 0.000 1.902 75 A HA -0.057 4.266 4.320 0.005 0.000 0.217 75 A C 2.345 179.884 177.584 -0.075 0.000 1.181 75 A CA 2.289 54.298 52.037 -0.047 0.000 0.623 75 A CB -0.671 18.311 19.000 -0.030 0.000 0.818 75 A HN 0.250 nan 8.150 nan 0.000 0.443 76 A N -0.628 122.141 122.820 -0.085 0.000 1.933 76 A HA 0.008 4.331 4.320 0.005 0.000 0.218 76 A C 2.207 179.618 177.584 -0.290 0.000 1.175 76 A CA 1.783 53.746 52.037 -0.123 0.000 0.628 76 A CB -0.824 18.133 19.000 -0.072 0.000 0.814 76 A HN 0.390 nan 8.150 nan 0.000 0.444 77 V N -0.276 119.441 119.914 -0.328 0.000 2.427 77 V HA -0.192 3.932 4.120 0.005 0.000 0.248 77 V C 3.021 178.945 176.094 -0.284 0.000 1.051 77 V CA 1.732 63.695 62.300 -0.561 0.000 1.048 77 V CB -1.134 30.518 31.823 -0.285 0.000 0.666 77 V HN 0.606 nan 8.190 nan 0.000 0.456 78 A N -0.141 122.603 122.820 -0.127 0.000 1.902 78 A HA -0.154 4.170 4.320 0.005 0.000 0.217 78 A C 2.389 179.960 177.584 -0.021 0.000 1.181 78 A CA 2.038 54.054 52.037 -0.034 0.000 0.623 78 A CB -0.646 18.331 19.000 -0.038 0.000 0.818 78 A HN 0.331 nan 8.150 nan 0.000 0.443 79 V N -0.100 119.770 119.914 -0.074 0.000 2.358 79 V HA -0.165 3.958 4.120 0.005 0.000 0.246 79 V C 2.808 178.877 176.094 -0.041 0.000 1.047 79 V CA 1.886 64.156 62.300 -0.051 0.000 1.035 79 V CB -1.393 30.397 31.823 -0.055 0.000 0.658 79 V HN 0.616 nan 8.190 nan 0.000 0.452 80 G N -1.595 107.115 108.800 -0.151 0.000 2.440 80 G HA2 -0.283 3.680 3.960 0.005 0.000 0.218 80 G HA3 -0.283 3.680 3.960 0.005 0.000 0.218 80 G C 1.498 176.423 174.900 0.042 0.000 1.154 80 G CA 0.933 45.988 45.100 -0.075 0.000 0.767 80 G HN 0.526 nan 8.290 nan 0.000 0.552 81 Y N 1.026 121.323 120.300 -0.005 0.000 2.263 81 Y HA 0.129 4.682 4.550 0.005 0.000 0.292 81 Y C 3.112 179.046 175.900 0.057 0.000 1.130 81 Y CA 0.821 58.967 58.100 0.075 0.000 1.179 81 Y CB -0.046 38.436 38.460 0.038 0.000 0.998 81 Y HN 0.267 nan 8.280 nan 0.000 0.532 82 A N -0.065 122.850 122.820 0.158 0.000 1.902 82 A HA -0.152 4.171 4.320 0.005 0.000 0.217 82 A C 2.123 179.732 177.584 0.041 0.000 1.181 82 A CA 1.432 53.514 52.037 0.075 0.000 0.623 82 A CB -1.019 17.993 19.000 0.019 0.000 0.818 82 A HN 0.476 nan 8.150 nan 0.000 0.443 83 L N -0.767 120.486 121.223 0.050 0.000 2.201 83 L HA -0.140 4.203 4.340 0.005 0.000 0.212 83 L C 2.913 179.850 176.870 0.112 0.000 1.105 83 L CA 0.726 55.607 54.840 0.068 0.000 0.775 83 L CB -0.406 41.696 42.059 0.072 0.000 0.913 83 L HN 0.436 nan 8.230 nan 0.000 0.440 84 A N -0.684 122.200 122.820 0.107 0.000 2.125 84 A HA -0.078 4.245 4.320 0.005 0.000 0.219 84 A C 2.163 179.836 177.584 0.148 0.000 1.156 84 A CA 1.477 53.579 52.037 0.109 0.000 0.671 84 A CB -0.301 18.747 19.000 0.080 0.000 0.794 84 A HN 0.247 nan 8.150 nan 0.000 0.459 85 V N -0.947 119.052 119.914 0.140 0.000 2.690 85 V HA -0.072 4.051 4.120 0.005 0.000 0.240 85 V C 2.628 178.808 176.094 0.143 0.000 1.078 85 V CA 1.878 64.283 62.300 0.175 0.000 1.102 85 V CB -0.515 31.397 31.823 0.149 0.000 0.800 85 V HN 0.707 nan 8.190 nan 0.000 0.479 86 T N -2.945 111.549 114.554 -0.101 0.000 3.081 86 T HA -0.035 4.318 4.350 0.005 0.000 0.255 86 T C 0.913 175.623 174.700 0.017 0.000 1.113 86 T CA 0.799 62.652 62.100 -0.412 0.000 1.082 86 T CB -0.246 68.262 68.868 -0.600 0.000 0.939 86 T HN 0.553 nan 8.240 nan 0.000 0.506 87 H N 1.459 120.531 119.070 0.004 0.000 2.511 87 H HA 0.276 4.836 4.556 0.005 0.000 0.228 87 H C -2.115 173.248 175.328 0.058 0.000 1.424 87 H CA -1.715 54.356 56.048 0.039 0.000 1.321 87 H CB 1.593 31.358 29.762 0.006 0.000 1.720 87 H HN 0.126 nan 8.280 nan 0.000 0.512 88 P HA -0.176 nan 4.420 nan 0.000 0.222 88 P C 0.956 178.140 177.300 -0.193 0.000 1.142 88 P CA 0.872 63.957 63.100 -0.025 0.000 0.788 88 P CB 0.441 32.169 31.700 0.047 0.000 0.767 89 Q N -0.045 119.535 119.800 -0.367 0.000 2.124 89 Q HA -0.060 4.283 4.340 0.005 0.000 0.202 89 Q C 2.108 177.945 176.000 -0.272 0.000 0.977 89 Q CA 2.481 58.054 55.803 -0.384 0.000 0.850 89 Q CB -0.531 27.874 28.738 -0.555 0.000 0.901 89 Q HN 0.352 nan 8.270 nan 0.000 0.429 90 A N -0.931 121.757 122.820 -0.221 0.000 1.857 90 A HA 0.397 4.720 4.320 0.005 0.000 0.198 90 A C 1.113 178.741 177.584 0.074 0.000 1.775 90 A CA 0.207 52.236 52.037 -0.014 0.000 1.281 90 A CB -0.412 18.643 19.000 0.092 0.000 1.355 90 A HN 0.285 nan 8.150 nan 0.000 0.417 91 G N 1.056 109.962 108.800 0.176 0.000 2.484 91 G HA2 0.399 4.362 3.960 0.005 0.000 0.235 91 G HA3 0.399 4.362 3.960 0.005 0.000 0.235 91 G C -0.298 174.643 174.900 0.068 0.000 1.282 91 G CA 0.705 45.894 45.100 0.147 0.000 0.857 91 G HN 1.137 nan 8.290 nan 0.000 0.571 92 N N -0.762 117.958 118.700 0.033 0.000 3.185 92 N HA 0.288 5.031 4.740 0.005 0.000 0.238 92 N C -0.204 175.250 175.510 -0.093 0.000 1.451 92 N CA -0.916 52.127 53.050 -0.011 0.000 0.888 92 N CB 0.793 39.261 38.487 -0.032 0.000 1.413 92 N HN 0.235 nan 8.380 nan 0.000 0.511 93 L N -1.298 119.876 121.223 -0.082 0.000 2.840 93 L HA 0.455 4.798 4.340 0.005 0.000 0.249 93 L C 1.450 178.232 176.870 -0.146 0.000 1.119 93 L CA 0.374 55.104 54.840 -0.183 0.000 0.930 93 L CB 0.560 42.602 42.059 -0.028 0.000 1.295 93 L HN 0.901 nan 8.230 nan 0.000 0.534 94 G N -0.013 108.777 108.800 -0.016 0.000 3.284 94 G HA2 0.392 4.356 3.960 0.005 0.000 0.236 94 G HA3 0.392 4.356 3.960 0.005 0.000 0.236 94 G C 0.466 175.349 174.900 -0.029 0.000 1.158 94 G CA 0.553 45.676 45.100 0.040 0.000 0.774 94 G HN 0.345 nan 8.290 nan 0.000 0.545 95 G N -1.012 107.734 108.800 -0.090 0.000 3.264 95 G HA2 0.716 4.679 3.960 0.005 0.000 0.168 95 G HA3 0.716 4.679 3.960 0.005 0.000 0.168 95 G C -0.207 174.616 174.900 -0.128 0.000 1.145 95 G CA -0.133 44.911 45.100 -0.094 0.000 0.855 95 G HN 0.714 nan 8.290 nan 0.000 0.629 96 G N -2.901 105.824 108.800 -0.125 0.000 2.600 96 G HA2 0.741 4.704 3.960 0.005 0.000 0.293 96 G HA3 0.741 4.704 3.960 0.005 0.000 0.293 96 G C -0.538 174.161 174.900 -0.335 0.000 1.408 96 G CA 0.394 45.408 45.100 -0.143 0.000 0.782 96 G HN 1.817 nan 8.290 nan 0.000 0.482 97 G N -1.907 106.323 108.800 -0.950 0.000 2.348 97 G HA2 0.640 4.603 3.960 0.005 0.000 0.296 97 G HA3 0.640 4.603 3.960 0.005 0.000 0.296 97 G C -1.875 171.679 174.900 -2.243 0.000 1.258 97 G CA -0.540 43.788 45.100 -1.286 0.000 0.868 97 G HN 0.761 nan 8.290 nan 0.000 0.488 101 I N 4.383 124.902 120.570 -0.085 0.000 2.465 101 I HA 0.616 4.789 4.170 0.005 0.000 0.291 101 I C -0.419 175.574 176.117 -0.206 0.000 1.014 101 I CA -0.642 60.561 61.300 -0.161 0.000 1.093 101 I CB 2.011 39.827 38.000 -0.306 0.000 1.267 101 I HN 0.617 nan 8.210 nan 0.000 0.431 102 R N 4.363 124.761 120.500 -0.171 0.000 2.473 102 R HA 0.490 4.833 4.340 0.005 0.000 0.303 102 R C -0.974 175.245 176.300 -0.135 0.000 1.002 102 R CA -0.296 55.696 56.100 -0.180 0.000 0.884 102 R CB 1.613 31.808 30.300 -0.176 0.000 1.173 102 R HN 0.720 nan 8.270 nan 0.000 0.464 103 S N 2.648 118.268 115.700 -0.133 0.000 2.600 103 S HA 0.032 4.505 4.470 0.005 0.000 0.265 103 S C 1.098 175.665 174.600 -0.056 0.000 1.325 103 S CA -0.617 57.537 58.200 -0.077 0.000 1.002 103 S CB 1.236 64.407 63.200 -0.049 0.000 0.921 103 S HN 0.712 nan 8.310 nan 0.000 0.554 104 K N 1.625 122.006 120.400 -0.031 0.000 2.211 104 K HA -0.212 4.111 4.320 0.005 0.000 0.204 104 K C 1.054 177.641 176.600 -0.021 0.000 1.047 104 K CA 1.978 58.252 56.287 -0.021 0.000 0.935 104 K CB -0.698 31.797 32.500 -0.009 0.000 0.728 104 K HN 0.778 nan 8.250 nan 0.000 0.452 105 N N -0.280 118.408 118.700 -0.020 0.000 2.461 105 N HA 0.040 4.783 4.740 0.005 0.000 0.188 105 N C 1.014 176.507 175.510 -0.028 0.000 1.134 105 N CA 0.245 53.286 53.050 -0.016 0.000 0.878 105 N CB 0.473 38.957 38.487 -0.004 0.000 0.972 105 N HN 0.373 nan 8.380 nan 0.000 0.456 106 G N 0.933 109.703 108.800 -0.051 0.000 2.234 106 G HA2 -0.325 3.639 3.960 0.005 0.000 0.235 106 G HA3 -0.325 3.639 3.960 0.005 0.000 0.235 106 G C -0.097 174.733 174.900 -0.117 0.000 0.997 106 G CA -0.029 45.025 45.100 -0.077 0.000 0.623 106 G HN 0.572 nan 8.290 nan 0.000 0.514 107 N N 1.680 120.326 118.700 -0.090 0.000 2.440 107 N HA 0.424 5.167 4.740 0.005 0.000 0.265 107 N C -0.157 175.248 175.510 -0.175 0.000 1.239 107 N CA 1.250 54.241 53.050 -0.097 0.000 0.909 107 N CB 0.405 38.868 38.487 -0.041 0.000 1.066 107 N HN 0.231 nan 8.380 nan 0.000 0.474 108 T N 2.524 116.948 114.554 -0.218 0.000 2.792 108 T HA 0.475 4.829 4.350 0.005 0.000 0.280 108 T C -0.289 174.303 174.700 -0.179 0.000 0.990 108 T CA -0.609 61.320 62.100 -0.285 0.000 0.960 108 T CB 1.478 70.005 68.868 -0.568 0.000 0.939 108 T HN 0.484 nan 8.240 nan 0.000 0.439 109 T N 1.107 115.559 114.554 -0.170 0.000 2.864 109 T HA 0.756 5.109 4.350 0.005 0.000 0.299 109 T C -1.654 173.013 174.700 -0.055 0.000 1.166 109 T CA -0.506 61.538 62.100 -0.092 0.000 1.007 109 T CB 1.395 70.214 68.868 -0.082 0.000 1.219 109 T HN 0.798 nan 8.240 nan 0.000 0.506 110 A N 2.880 125.704 122.820 0.006 0.000 2.365 110 A HA 0.791 5.114 4.320 0.005 0.000 0.318 110 A C -1.101 176.557 177.584 0.123 0.000 1.091 110 A CA -0.658 51.411 52.037 0.053 0.000 0.763 110 A CB 0.851 19.865 19.000 0.024 0.000 1.248 110 A HN 0.655 nan 8.150 nan 0.000 0.442 111 I N 2.599 123.290 120.570 0.203 0.000 2.355 111 I HA 0.252 4.426 4.170 0.005 0.000 0.288 111 I C -0.712 175.606 176.117 0.335 0.000 0.999 111 I CA -0.395 61.075 61.300 0.283 0.000 1.163 111 I CB 1.381 39.598 38.000 0.361 0.000 1.316 111 I HN 0.707 nan 8.210 nan 0.000 0.454 112 D N 7.560 128.123 120.400 0.272 0.000 2.396 112 D HA 0.239 4.882 4.640 0.005 0.000 0.225 112 D C -0.341 176.040 176.300 0.136 0.000 1.121 112 D CA -0.387 53.738 54.000 0.208 0.000 0.853 112 D CB 0.278 41.220 40.800 0.236 0.000 1.043 112 D HN 0.339 nan 8.370 nan 0.000 0.500 113 F N 2.055 121.927 119.950 -0.130 0.000 2.831 113 F HA 0.476 5.006 4.527 0.005 0.000 0.355 113 F C 0.164 175.861 175.800 -0.173 0.000 1.341 113 F CA -1.378 56.586 58.000 -0.059 0.000 1.201 113 F CB -0.105 38.838 39.000 -0.096 0.000 1.058 113 F HN 0.016 nan 8.300 nan 0.000 0.514 114 R N 1.841 122.162 120.500 -0.297 0.000 2.594 114 R HA 0.286 4.629 4.340 0.005 0.000 0.272 114 R C 0.086 176.407 176.300 0.036 0.000 1.074 114 R CA -0.070 55.839 56.100 -0.319 0.000 1.105 114 R CB 0.473 30.606 30.300 -0.278 0.000 1.008 114 R HN 0.480 nan 8.270 nan 0.000 0.472 118 P HA 0.423 nan 4.420 nan 0.000 0.270 118 P C 1.156 178.481 177.300 0.041 0.000 1.223 118 P CA 0.431 63.565 63.100 0.057 0.000 0.785 118 P CB 0.764 32.490 31.700 0.044 0.000 0.923 119 A N 1.710 124.561 122.820 0.051 0.000 2.070 119 A HA -0.170 4.154 4.320 0.005 0.000 0.220 119 A C 1.635 179.233 177.584 0.024 0.000 1.159 119 A CA 1.522 53.586 52.037 0.046 0.000 0.656 119 A CB -0.606 18.425 19.000 0.052 0.000 0.800 119 A HN 0.374 nan 8.150 nan 0.000 0.453 120 K N 0.015 120.422 120.400 0.012 0.000 2.444 120 K HA 0.377 4.700 4.320 0.005 0.000 0.193 120 K C 0.664 177.245 176.600 -0.031 0.000 1.024 120 K CA 0.525 56.809 56.287 -0.006 0.000 1.077 120 K CB -0.286 32.211 32.500 -0.006 0.000 0.833 120 K HN 0.427 nan 8.250 nan 0.000 0.517 121 A N 1.035 123.833 122.820 -0.036 0.000 2.445 121 A HA 0.342 4.665 4.320 0.005 0.000 0.242 121 A C 0.338 177.872 177.584 -0.083 0.000 1.075 121 A CA 0.119 52.108 52.037 -0.080 0.000 0.777 121 A CB -0.069 18.892 19.000 -0.066 0.000 1.013 121 A HN 0.325 nan 8.150 nan 0.000 0.493 122 T N -0.882 113.596 114.554 -0.127 0.000 2.906 122 T HA 0.486 4.840 4.350 0.005 0.000 0.295 122 T C 0.944 175.577 174.700 -0.112 0.000 1.061 122 T CA -0.680 61.362 62.100 -0.097 0.000 1.000 122 T CB 1.490 70.308 68.868 -0.084 0.000 1.103 122 T HN 0.702 nan 8.240 nan 0.000 0.486 123 R N 0.453 120.915 120.500 -0.063 0.000 2.113 123 R HA -0.125 4.218 4.340 0.005 0.000 0.244 123 R C -0.210 176.064 176.300 -0.043 0.000 1.142 123 R CA 1.887 57.963 56.100 -0.040 0.000 0.953 123 R CB -0.289 30.003 30.300 -0.014 0.000 0.860 123 R HN 0.726 nan 8.270 nan 0.000 0.438 127 L N 2.144 123.438 121.223 0.119 0.000 2.334 127 L HA 0.440 4.783 4.340 0.005 0.000 0.277 127 L C 0.300 177.203 176.870 0.055 0.000 1.075 127 L CA -0.785 54.102 54.840 0.079 0.000 0.804 127 L CB 0.659 42.746 42.059 0.047 0.000 1.174 127 L HN 0.049 nan 8.230 nan 0.000 0.438 128 D N 0.066 120.495 120.400 0.049 0.000 2.433 128 D HA -0.002 4.642 4.640 0.005 0.000 0.255 128 D C 0.477 176.791 176.300 0.023 0.000 1.226 128 D CA -0.533 53.488 54.000 0.036 0.000 1.015 128 D CB 0.545 41.365 40.800 0.032 0.000 1.091 128 D HN 0.386 nan 8.370 nan 0.000 0.527 129 D N -0.985 119.426 120.400 0.017 0.000 2.265 129 D HA -0.137 4.506 4.640 0.005 0.000 0.208 129 D C 1.421 177.727 176.300 0.011 0.000 0.977 129 D CA 0.958 54.965 54.000 0.012 0.000 0.871 129 D CB 0.075 40.881 40.800 0.009 0.000 0.925 129 D HN 0.360 nan 8.370 nan 0.000 0.485 130 Q N -0.773 119.035 119.800 0.013 0.000 2.392 130 Q HA 0.157 4.501 4.340 0.005 0.000 0.203 130 Q C 1.448 177.456 176.000 0.013 0.000 0.917 130 Q CA 0.593 56.403 55.803 0.012 0.000 0.939 130 Q CB 0.879 29.623 28.738 0.011 0.000 1.063 130 Q HN 0.364 nan 8.270 nan 0.000 0.516 131 G N 1.358 110.168 108.800 0.017 0.000 2.157 131 G HA2 -0.185 3.778 3.960 0.005 0.000 0.239 131 G HA3 -0.185 3.778 3.960 0.005 0.000 0.239 131 G C -0.029 174.885 174.900 0.024 0.000 0.982 131 G CA -0.202 44.909 45.100 0.019 0.000 0.650 131 G HN 0.239 nan 8.290 nan 0.000 0.527 132 N N 1.293 120.008 118.700 0.026 0.000 2.430 132 N HA 0.489 5.232 4.740 0.005 0.000 0.292 132 N C -2.856 172.679 175.510 0.041 0.000 1.051 132 N CA -1.369 51.697 53.050 0.027 0.000 0.917 132 N CB 1.704 40.203 38.487 0.019 0.000 1.164 132 N HN 0.001 nan 8.380 nan 0.000 0.484 133 P HA -0.012 nan 4.420 nan 0.000 0.265 133 P C -0.543 176.785 177.300 0.047 0.000 1.193 133 P CA 0.286 63.423 63.100 0.063 0.000 0.765 133 P CB 0.555 32.281 31.700 0.044 0.000 0.823 134 D N 1.707 122.148 120.400 0.069 0.000 2.460 134 D HA 0.068 4.711 4.640 0.005 0.000 0.232 134 D C 0.956 177.262 176.300 0.010 0.000 1.079 134 D CA -0.214 53.814 54.000 0.047 0.000 0.864 134 D CB 0.682 41.526 40.800 0.074 0.000 1.048 134 D HN 0.210 nan 8.370 nan 0.000 0.523 135 S N 3.734 119.420 115.700 -0.024 0.000 2.440 135 S HA -0.209 4.265 4.470 0.005 0.000 0.238 135 S C 1.729 176.293 174.600 -0.061 0.000 1.010 135 S CA 0.581 58.740 58.200 -0.067 0.000 0.972 135 S CB -0.002 63.167 63.200 -0.052 0.000 0.774 135 S HN 0.454 nan 8.310 nan 0.000 0.501 136 K N 2.089 122.479 120.400 -0.017 0.000 2.057 136 K HA -0.067 4.256 4.320 0.005 0.000 0.206 136 K C 1.743 178.352 176.600 0.015 0.000 1.050 136 K CA 1.494 57.781 56.287 0.001 0.000 0.935 136 K CB -0.384 32.128 32.500 0.020 0.000 0.715 136 K HN 0.478 nan 8.250 nan 0.000 0.439 137 K N 0.750 121.180 120.400 0.049 0.000 2.097 137 K HA -0.053 4.271 4.320 0.005 0.000 0.205 137 K C 2.057 178.691 176.600 0.056 0.000 1.050 137 K CA 1.657 58.027 56.287 0.138 0.000 0.938 137 K CB -0.070 32.603 32.500 0.288 0.000 0.718 137 K HN 0.322 nan 8.250 nan 0.000 0.442 138 S N -0.141 115.395 115.700 -0.273 0.000 2.548 138 S HA 0.128 4.601 4.470 0.005 0.000 0.215 138 S C 1.561 175.970 174.600 -0.319 0.000 0.976 138 S CA 0.145 57.934 58.200 -0.685 0.000 0.908 138 S CB 0.079 62.573 63.200 -1.177 0.000 0.781 138 S HN 0.154 nan 8.310 nan 0.000 0.519 139 L N 0.654 121.777 121.223 -0.165 0.000 2.730 139 L HA 0.234 4.578 4.340 0.005 0.000 0.236 139 L C 2.038 178.873 176.870 -0.059 0.000 1.061 139 L CA 0.931 55.707 54.840 -0.107 0.000 0.898 139 L CB 0.363 42.368 42.059 -0.090 0.000 1.270 139 L HN 0.500 nan 8.230 nan 0.000 0.500 140 T N -4.312 110.227 114.554 -0.026 0.000 3.004 140 T HA 0.160 4.513 4.350 0.005 0.000 0.266 140 T C 0.744 175.466 174.700 0.036 0.000 0.986 140 T CA 0.187 62.292 62.100 0.007 0.000 0.902 140 T CB 0.202 69.088 68.868 0.029 0.000 1.118 140 T HN 0.144 nan 8.240 nan 0.000 0.522 141 S N 0.378 116.109 115.700 0.052 0.000 2.707 141 S HA 0.396 4.869 4.470 0.005 0.000 0.276 141 S C 0.661 175.304 174.600 0.073 0.000 1.179 141 S CA -0.396 57.873 58.200 0.116 0.000 0.992 141 S CB 0.713 64.004 63.200 0.151 0.000 1.030 141 S HN 0.244 nan 8.310 nan 0.000 0.554 142 H N 0.110 119.203 119.070 0.038 0.000 2.521 142 H HA 0.221 4.781 4.556 0.005 0.000 0.286 142 H C 1.243 176.600 175.328 0.050 0.000 1.034 142 H CA 1.202 57.260 56.048 0.017 0.000 1.278 142 H CB -0.445 29.321 29.762 0.006 0.000 1.386 142 H HN 0.419 nan 8.280 nan 0.000 0.567 143 L N -0.539 120.803 121.223 0.198 0.000 2.552 143 L HA 0.058 4.401 4.340 0.005 0.000 0.227 143 L C 2.198 179.244 176.870 0.293 0.000 1.146 143 L CA 0.471 55.436 54.840 0.209 0.000 0.858 143 L CB -0.142 42.050 42.059 0.222 0.000 0.969 143 L HN 0.281 nan 8.230 nan 0.000 0.451 144 A N -0.934 121.996 122.820 0.183 0.000 2.167 144 A HA 0.056 4.379 4.320 0.005 0.000 0.214 144 A C 1.182 178.803 177.584 0.062 0.000 1.151 144 A CA 0.256 52.350 52.037 0.095 0.000 0.735 144 A CB -0.109 18.877 19.000 -0.023 0.000 0.802 144 A HN 0.284 nan 8.150 nan 0.000 0.467 145 S N -0.001 115.735 115.700 0.060 0.000 2.525 145 S HA 0.542 5.015 4.470 0.005 0.000 0.278 145 S C 0.455 175.089 174.600 0.057 0.000 1.234 145 S CA -0.203 58.016 58.200 0.030 0.000 1.058 145 S CB 1.499 64.698 63.200 -0.001 0.000 0.983 145 S HN 0.545 nan 8.310 nan 0.000 0.495 146 G N 1.059 109.883 108.800 0.041 0.000 2.461 146 G HA2 0.494 4.457 3.960 0.005 0.000 0.329 146 G HA3 0.494 4.457 3.960 0.005 0.000 0.329 146 G C -0.539 174.390 174.900 0.049 0.000 1.170 146 G CA -0.664 44.469 45.100 0.055 0.000 0.935 146 G HN 0.563 nan 8.290 nan 0.000 0.492 147 T N 3.048 117.650 114.554 0.080 0.000 2.817 147 T HA 0.279 4.632 4.350 0.005 0.000 0.295 147 T C -2.161 172.514 174.700 -0.041 0.000 0.958 147 T CA -0.284 61.866 62.100 0.084 0.000 1.157 147 T CB 0.968 69.952 68.868 0.193 0.000 0.898 147 T HN 0.193 nan 8.240 nan 0.000 0.536 148 P HA 0.192 nan 4.420 nan 0.000 0.266 148 P C 0.767 177.788 177.300 -0.464 0.000 1.195 148 P CA 0.039 63.053 63.100 -0.142 0.000 0.768 148 P CB 0.493 32.224 31.700 0.051 0.000 0.838 149 G N 1.052 109.563 108.800 -0.482 0.000 3.104 149 G HA2 -0.036 3.927 3.960 0.005 0.000 0.237 149 G HA3 -0.036 3.927 3.960 0.005 0.000 0.237 149 G C 1.147 175.913 174.900 -0.222 0.000 1.035 149 G CA 0.118 44.895 45.100 -0.538 0.000 0.844 149 G HN 0.351 nan 8.290 nan 0.000 0.531 150 T N 1.432 115.781 114.554 -0.341 0.000 2.635 150 T HA -0.184 4.169 4.350 0.005 0.000 0.267 150 T C 2.562 176.699 174.700 -0.939 0.000 1.040 150 T CA 1.766 63.423 62.100 -0.739 0.000 1.156 150 T CB -0.242 68.221 68.868 -0.675 0.000 0.863 150 T HN 0.043 nan 8.240 nan 0.000 0.430 151 V N 1.537 121.048 119.914 -0.672 0.000 2.343 151 V HA -0.175 3.948 4.120 0.005 0.000 0.247 151 V C 2.838 178.884 176.094 -0.081 0.000 1.051 151 V CA 1.706 63.783 62.300 -0.372 0.000 1.036 151 V CB -1.199 30.338 31.823 -0.477 0.000 0.654 151 V HN 0.552 nan 8.190 nan 0.000 0.451 152 A N 0.469 123.314 122.820 0.042 0.000 1.898 152 A HA -0.060 4.263 4.320 0.005 0.000 0.216 152 A C 2.422 179.974 177.584 -0.053 0.000 1.181 152 A CA 1.881 53.940 52.037 0.038 0.000 0.620 152 A CB -1.188 17.815 19.000 0.005 0.000 0.819 152 A HN 0.517 nan 8.150 nan 0.000 0.442 153 G N -1.038 107.608 108.800 -0.256 0.000 2.421 153 G HA2 -0.140 3.823 3.960 0.005 0.000 0.216 153 G HA3 -0.140 3.823 3.960 0.005 0.000 0.216 153 G C 1.314 176.026 174.900 -0.313 0.000 1.171 153 G CA 1.092 45.932 45.100 -0.433 0.000 0.775 153 G HN 0.361 nan 8.290 nan 0.000 0.543 154 F N 1.706 121.368 119.950 -0.480 0.000 2.171 154 F HA 0.008 4.538 4.527 0.005 0.000 0.300 154 F C 3.032 178.796 175.800 -0.060 0.000 1.090 154 F CA 0.876 58.729 58.000 -0.244 0.000 1.293 154 F CB -0.857 38.032 39.000 -0.185 0.000 1.013 154 F HN 0.106 nan 8.300 nan 0.000 0.486 155 S N 0.210 116.008 115.700 0.163 0.000 2.383 155 S HA -0.111 4.362 4.470 0.005 0.000 0.227 155 S C 2.237 176.885 174.600 0.080 0.000 1.026 155 S CA 0.592 58.865 58.200 0.122 0.000 0.981 155 S CB -0.498 62.771 63.200 0.115 0.000 0.818 155 S HN 0.360 nan 8.310 nan 0.000 0.472 156 L N 1.119 122.381 121.223 0.066 0.000 2.017 156 L HA -0.140 4.203 4.340 0.005 0.000 0.208 156 L C 2.427 179.351 176.870 0.090 0.000 1.073 156 L CA 1.551 56.427 54.840 0.060 0.000 0.745 156 L CB -0.551 41.549 42.059 0.068 0.000 0.894 156 L HN 0.344 nan 8.230 nan 0.000 0.432 157 A N -0.317 122.590 122.820 0.146 0.000 1.873 157 A HA -0.223 4.100 4.320 0.005 0.000 0.215 157 A C 2.146 179.829 177.584 0.166 0.000 1.186 157 A CA 1.750 53.922 52.037 0.225 0.000 0.616 157 A CB -0.873 18.262 19.000 0.224 0.000 0.823 157 A HN 0.457 nan 8.150 nan 0.000 0.442 158 L N 0.156 121.444 121.223 0.109 0.000 2.017 158 L HA -0.182 4.161 4.340 0.005 0.000 0.208 158 L C 1.648 178.538 176.870 0.033 0.000 1.073 158 L CA 2.519 57.399 54.840 0.067 0.000 0.745 158 L CB -0.586 41.506 42.059 0.055 0.000 0.894 158 L HN 0.347 nan 8.230 nan 0.000 0.432 159 D N -0.680 119.731 120.400 0.017 0.000 2.144 159 D HA -0.203 4.440 4.640 0.005 0.000 0.199 159 D C 2.120 178.373 176.300 -0.078 0.000 0.984 159 D CA 1.378 55.365 54.000 -0.020 0.000 0.834 159 D CB -0.005 40.786 40.800 -0.015 0.000 0.955 159 D HN 0.394 nan 8.370 nan 0.000 0.465 160 K N -1.077 119.238 120.400 -0.142 0.000 2.202 160 K HA -0.019 4.304 4.320 0.005 0.000 0.201 160 K C 0.974 177.285 176.600 -0.482 0.000 1.051 160 K CA 0.479 56.544 56.287 -0.370 0.000 0.977 160 K CB 0.245 32.400 32.500 -0.576 0.000 0.792 160 K HN 0.088 nan 8.250 nan 0.000 0.469 161 Y N -0.413 119.896 120.300 0.014 0.000 2.445 161 Y HA 0.339 4.891 4.550 0.004 0.000 0.247 161 Y C 1.018 176.920 175.900 0.004 0.000 1.129 161 Y CA -0.283 57.822 58.100 0.010 0.000 1.251 161 Y CB 0.780 39.249 38.460 0.015 0.000 1.176 161 Y HN 0.021 nan 8.280 nan 0.000 0.522 162 G N 0.101 108.965 108.800 0.108 0.000 2.537 162 G HA2 0.496 4.459 3.960 0.005 0.000 0.297 162 G HA3 0.496 4.459 3.960 0.005 0.000 0.297 162 G C -0.106 174.812 174.900 0.031 0.000 1.310 162 G CA 0.041 45.179 45.100 0.063 0.000 1.027 162 G HN 0.094 nan 8.290 nan 0.000 0.505 166 L N 2.123 123.318 121.223 -0.047 0.000 2.043 166 L HA -0.187 4.156 4.340 0.005 0.000 0.212 166 L C 2.123 178.911 176.870 -0.136 0.000 1.075 166 L CA 2.861 57.652 54.840 -0.081 0.000 0.752 166 L CB -0.745 41.281 42.059 -0.054 0.000 0.891 166 L HN 0.633 nan 8.230 nan 0.000 0.432 167 N N -0.330 118.305 118.700 -0.109 0.000 2.149 167 N HA -0.275 4.468 4.740 0.005 0.000 0.188 167 N C 1.621 177.064 175.510 -0.112 0.000 1.019 167 N CA 1.912 54.887 53.050 -0.125 0.000 0.857 167 N CB -0.466 37.961 38.487 -0.101 0.000 0.997 167 N HN 0.490 nan 8.380 nan 0.000 0.426 168 K N 0.476 120.826 120.400 -0.083 0.000 2.155 168 K HA -0.000 4.323 4.320 0.005 0.000 0.203 168 K C 2.103 178.662 176.600 -0.068 0.000 1.052 168 K CA 1.339 57.589 56.287 -0.061 0.000 0.948 168 K CB 0.037 32.512 32.500 -0.042 0.000 0.728 168 K HN 0.262 nan 8.250 nan 0.000 0.448 169 V N -2.244 117.612 119.914 -0.096 0.000 3.129 169 V HA -0.021 4.102 4.120 0.005 0.000 0.259 169 V C 1.787 177.789 176.094 -0.154 0.000 1.116 169 V CA 0.673 62.913 62.300 -0.099 0.000 1.127 169 V CB -0.017 31.752 31.823 -0.089 0.000 0.742 169 V HN -0.079 nan 8.190 nan 0.000 0.474 170 V N -0.165 119.599 119.914 -0.250 0.000 3.174 170 V HA -0.061 4.063 4.120 0.005 0.000 0.254 170 V C 2.550 178.595 176.094 -0.081 0.000 1.120 170 V CA 1.413 63.508 62.300 -0.342 0.000 1.114 170 V CB 0.108 31.615 31.823 -0.527 0.000 0.756 170 V HN 0.533 nan 8.190 nan 0.000 0.467 171 Q N 0.908 120.686 119.800 -0.037 0.000 2.096 171 Q HA -0.190 4.153 4.340 0.005 0.000 0.208 171 Q C -0.166 175.914 176.000 0.134 0.000 0.993 171 Q CA 2.599 58.449 55.803 0.078 0.000 0.862 171 Q CB -1.486 27.276 28.738 0.040 0.000 0.915 171 Q HN 0.439 nan 8.270 nan 0.000 0.416 172 P HA -0.161 nan 4.420 nan 0.000 0.215 172 P C 0.659 178.005 177.300 0.077 0.000 1.153 172 P CA 2.158 65.294 63.100 0.060 0.000 0.853 172 P CB -0.301 31.417 31.700 0.030 0.000 0.788 173 A N -1.088 121.794 122.820 0.102 0.000 1.902 173 A HA -0.207 4.116 4.320 0.005 0.000 0.217 173 A C 2.110 179.789 177.584 0.158 0.000 1.181 173 A CA 1.385 53.503 52.037 0.135 0.000 0.623 173 A CB -1.860 17.265 19.000 0.209 0.000 0.818 173 A HN 0.157 nan 8.150 nan 0.000 0.443 174 F N 0.986 120.960 119.950 0.040 0.000 2.095 174 F HA -0.183 4.347 4.527 0.005 0.000 0.298 174 F C 2.058 177.887 175.800 0.048 0.000 1.104 174 F CA 2.201 60.224 58.000 0.039 0.000 1.232 174 F CB -0.275 38.729 39.000 0.007 0.000 0.987 174 F HN 0.145 nan 8.300 nan 0.000 0.475 175 K N 0.209 120.520 120.400 -0.147 0.000 2.097 175 K HA -0.126 4.197 4.320 0.005 0.000 0.206 175 K C 2.138 178.653 176.600 -0.141 0.000 1.049 175 K CA 1.693 57.842 56.287 -0.231 0.000 0.933 175 K CB -0.404 32.071 32.500 -0.042 0.000 0.717 175 K HN 0.350 nan 8.250 nan 0.000 0.442 176 L N 0.368 121.575 121.223 -0.027 0.000 2.093 176 L HA -0.171 4.172 4.340 0.005 0.000 0.208 176 L C 2.520 179.457 176.870 0.113 0.000 1.085 176 L CA 1.032 55.915 54.840 0.071 0.000 0.755 176 L CB -0.450 41.647 42.059 0.064 0.000 0.904 176 L HN 0.206 nan 8.230 nan 0.000 0.435 177 A N -0.164 122.675 122.820 0.032 0.000 1.872 177 A HA -0.187 4.136 4.320 0.005 0.000 0.214 177 A C 2.449 179.989 177.584 -0.073 0.000 1.187 177 A CA 1.360 53.419 52.037 0.036 0.000 0.614 177 A CB -0.452 18.581 19.000 0.056 0.000 0.826 177 A HN 0.299 nan 8.150 nan 0.000 0.442 178 R N -0.387 119.966 120.500 -0.246 0.000 2.066 178 R HA -0.126 4.217 4.340 0.005 0.000 0.232 178 R C 0.814 177.017 176.300 -0.161 0.000 1.131 178 R CA 1.820 57.753 56.100 -0.280 0.000 0.955 178 R CB -0.203 29.742 30.300 -0.591 0.000 0.851 178 R HN 0.426 nan 8.270 nan 0.000 0.432 179 D N -0.709 119.609 120.400 -0.137 0.000 2.354 179 D HA 0.148 4.791 4.640 0.005 0.000 0.209 179 D C 0.788 177.068 176.300 -0.032 0.000 1.015 179 D CA 1.004 54.961 54.000 -0.072 0.000 0.867 179 D CB 0.557 41.323 40.800 -0.057 0.000 0.933 179 D HN 0.482 nan 8.370 nan 0.000 0.520 180 G N 1.037 109.837 108.800 0.000 0.000 2.795 180 G HA2 -0.027 3.936 3.960 0.005 0.000 0.664 180 G HA3 -0.027 3.936 3.960 0.005 0.000 0.664 180 G C -0.525 174.447 174.900 0.120 0.000 1.381 180 G CA -0.402 44.697 45.100 -0.002 0.000 0.853 180 G HN 0.282 nan 8.290 nan 0.000 0.545 181 F N -2.008 117.941 119.950 -0.001 0.000 2.686 181 F HA 0.799 5.329 4.527 0.006 0.000 0.311 181 F C -0.342 175.468 175.800 0.016 0.000 1.128 181 F CA -2.032 55.974 58.000 0.010 0.000 0.946 181 F CB 0.975 39.989 39.000 0.023 0.000 1.336 181 F HN 0.552 nan 8.300 nan 0.000 0.457 182 I N 3.145 123.817 120.570 0.170 0.000 2.496 182 I HA 0.200 4.373 4.170 0.005 0.000 0.285 182 I C 0.147 176.349 176.117 0.142 0.000 1.080 182 I CA -0.658 60.681 61.300 0.065 0.000 1.404 182 I CB 1.120 39.168 38.000 0.079 0.000 1.403 182 I HN 0.451 nan 8.210 nan 0.000 0.539 183 V N 7.936 127.857 119.914 0.013 0.000 2.521 183 V HA 0.012 4.135 4.120 0.005 0.000 0.286 183 V C 0.606 176.762 176.094 0.104 0.000 1.034 183 V CA -0.407 61.941 62.300 0.080 0.000 1.045 183 V CB 0.281 32.105 31.823 0.001 0.000 0.974 183 V HN 0.909 nan 8.190 nan 0.000 0.480 184 N N 3.406 122.196 118.700 0.149 0.000 2.566 184 N HA 0.226 4.969 4.740 0.005 0.000 0.299 184 N C 0.614 176.174 175.510 0.083 0.000 1.277 184 N CA -0.757 52.357 53.050 0.106 0.000 0.965 184 N CB 0.398 38.954 38.487 0.114 0.000 1.142 184 N HN 0.432 nan 8.380 nan 0.000 0.596 185 D N -0.649 119.791 120.400 0.066 0.000 2.117 185 D HA -0.151 4.493 4.640 0.005 0.000 0.197 185 D C 1.615 177.956 176.300 0.068 0.000 0.987 185 D CA 1.837 55.869 54.000 0.054 0.000 0.829 185 D CB -0.240 40.587 40.800 0.044 0.000 0.961 185 D HN 0.668 nan 8.370 nan 0.000 0.460 186 A N 1.229 124.102 122.820 0.089 0.000 1.858 186 A HA -0.163 4.160 4.320 0.005 0.000 0.216 186 A C 2.180 179.836 177.584 0.121 0.000 1.190 186 A CA 1.005 53.108 52.037 0.110 0.000 0.617 186 A CB -0.744 18.335 19.000 0.131 0.000 0.827 186 A HN 0.207 nan 8.150 nan 0.000 0.443 187 L N -0.308 120.997 121.223 0.137 0.000 2.056 187 L HA -0.003 4.340 4.340 0.005 0.000 0.207 187 L C 2.676 179.600 176.870 0.091 0.000 1.078 187 L CA 2.122 57.043 54.840 0.134 0.000 0.749 187 L CB -0.900 41.282 42.059 0.204 0.000 0.901 187 L HN 0.355 nan 8.230 nan 0.000 0.433 188 A N -0.697 122.164 122.820 0.069 0.000 1.877 188 A HA -0.231 4.092 4.320 0.005 0.000 0.216 188 A C 1.999 179.591 177.584 0.014 0.000 1.186 188 A CA 1.958 54.008 52.037 0.021 0.000 0.620 188 A CB -0.896 18.108 19.000 0.007 0.000 0.822 188 A HN 0.510 nan 8.150 nan 0.000 0.443 189 D N 0.210 120.630 120.400 0.034 0.000 2.117 189 D HA -0.116 4.527 4.640 0.005 0.000 0.197 189 D C 1.420 177.747 176.300 0.046 0.000 0.987 189 D CA 1.386 55.402 54.000 0.028 0.000 0.829 189 D CB -0.374 40.452 40.800 0.043 0.000 0.961 189 D HN 0.397 nan 8.370 nan 0.000 0.460 190 D N 0.002 120.463 120.400 0.103 0.000 2.144 190 D HA -0.061 4.582 4.640 0.005 0.000 0.200 190 D C 2.359 178.747 176.300 0.146 0.000 0.978 190 D CA 0.299 54.411 54.000 0.188 0.000 0.833 190 D CB -0.161 40.739 40.800 0.166 0.000 0.961 190 D HN 0.227 nan 8.370 nan 0.000 0.470 191 L N 0.432 121.709 121.223 0.091 0.000 2.046 191 L HA -0.186 4.157 4.340 0.005 0.000 0.208 191 L C 2.388 179.331 176.870 0.121 0.000 1.077 191 L CA 1.023 55.932 54.840 0.114 0.000 0.747 191 L CB -0.222 41.862 42.059 0.043 0.000 0.896 191 L HN -0.051 nan 8.230 nan 0.000 0.432 192 K N -0.515 119.894 120.400 0.015 0.000 2.097 192 K HA -0.096 4.227 4.320 0.005 0.000 0.205 192 K C 1.855 178.457 176.600 0.002 0.000 1.050 192 K CA 1.678 57.961 56.287 -0.008 0.000 0.938 192 K CB -0.159 32.309 32.500 -0.053 0.000 0.718 192 K HN 0.145 nan 8.250 nan 0.000 0.442 193 T N -0.691 113.820 114.554 -0.073 0.000 2.837 193 T HA 0.015 4.368 4.350 0.005 0.000 0.242 193 T C 1.477 176.025 174.700 -0.254 0.000 1.044 193 T CA 1.261 63.211 62.100 -0.250 0.000 1.202 193 T CB -0.490 68.068 68.868 -0.518 0.000 0.905 193 T HN 0.086 nan 8.240 nan 0.000 0.413 194 Y N 1.343 121.665 120.300 0.036 0.000 2.286 194 Y HA 0.204 4.758 4.550 0.006 0.000 0.293 194 Y C 2.774 178.694 175.900 0.033 0.000 1.124 194 Y CA 0.448 58.559 58.100 0.019 0.000 1.178 194 Y CB -1.052 37.403 38.460 -0.010 0.000 1.010 194 Y HN 0.296 nan 8.280 nan 0.000 0.536 195 G N -0.802 108.129 108.800 0.218 0.000 2.422 195 G HA2 -0.235 3.728 3.960 0.005 0.000 0.218 195 G HA3 -0.235 3.728 3.960 0.005 0.000 0.218 195 G C 1.844 176.864 174.900 0.199 0.000 1.146 195 G CA 1.237 46.465 45.100 0.212 0.000 0.769 195 G HN 0.357 nan 8.290 nan 0.000 0.547 196 S N 0.597 116.486 115.700 0.315 0.000 2.419 196 S HA -0.094 4.380 4.470 0.005 0.000 0.235 196 S C 2.069 176.684 174.600 0.025 0.000 1.019 196 S CA 1.316 59.665 58.200 0.248 0.000 0.982 196 S CB -0.166 63.197 63.200 0.271 0.000 0.789 196 S HN 0.632 nan 8.310 nan 0.000 0.490 197 E N 0.304 120.521 120.200 0.028 0.000 2.285 197 E HA -0.050 4.303 4.350 0.005 0.000 0.194 197 E C 1.816 178.392 176.600 -0.039 0.000 0.997 197 E CA 1.272 57.670 56.400 -0.003 0.000 0.845 197 E CB 0.098 29.815 29.700 0.028 0.000 0.782 197 E HN 0.617 nan 8.360 nan 0.000 0.491 198 V N -3.575 116.305 119.914 -0.057 0.000 3.161 198 V HA 0.067 4.191 4.120 0.005 0.000 0.228 198 V C 1.911 177.954 176.094 -0.085 0.000 1.415 198 V CA -0.212 62.059 62.300 -0.047 0.000 1.285 198 V CB -0.459 31.374 31.823 0.017 0.000 1.100 198 V HN 0.050 nan 8.190 nan 0.000 0.478 199 L N 1.585 122.711 121.223 -0.161 0.000 2.013 199 L HA -0.023 4.320 4.340 0.005 0.000 0.212 199 L C 0.052 176.683 176.870 -0.397 0.000 1.073 199 L CA 2.495 57.212 54.840 -0.204 0.000 0.753 199 L CB -1.794 40.151 42.059 -0.190 0.000 0.890 199 L HN 0.375 nan 8.230 nan 0.000 0.432 200 P HA -0.085 nan 4.420 nan 0.000 0.237 200 P C 0.447 177.500 177.300 -0.412 0.000 1.178 200 P CA 1.021 63.665 63.100 -0.760 0.000 0.766 200 P CB -0.097 30.968 31.700 -1.058 0.000 0.876 201 N N -0.605 117.859 118.700 -0.393 0.000 2.398 201 N HA -0.012 4.731 4.740 0.005 0.000 0.188 201 N C 0.157 175.272 175.510 -0.659 0.000 1.122 201 N CA 0.553 53.320 53.050 -0.472 0.000 0.866 201 N CB -0.150 38.030 38.487 -0.512 0.000 0.970 201 N HN 0.397 nan 8.380 nan 0.000 0.462 202 H N -0.032 118.985 119.070 -0.089 0.000 2.744 202 H HA 0.214 4.773 4.556 0.005 0.000 0.339 202 H C 0.592 175.903 175.328 -0.029 0.000 1.004 202 H CA -0.406 55.622 56.048 -0.033 0.000 1.257 202 H CB 1.807 31.560 29.762 -0.016 0.000 1.552 202 H HN 0.030 nan 8.280 nan 0.000 0.522 203 E N 1.809 122.056 120.200 0.079 0.000 2.049 203 E HA -0.257 4.097 4.350 0.005 0.000 0.198 203 E C 1.317 177.953 176.600 0.060 0.000 1.007 203 E CA 2.008 58.436 56.400 0.047 0.000 0.809 203 E CB 0.195 29.918 29.700 0.038 0.000 0.749 203 E HN 0.608 nan 8.360 nan 0.000 0.450 204 N N 0.400 119.147 118.700 0.078 0.000 2.188 204 N HA -0.114 4.629 4.740 0.005 0.000 0.184 204 N C 1.645 177.205 175.510 0.083 0.000 1.018 204 N CA 1.490 54.579 53.050 0.064 0.000 0.858 204 N CB -0.515 38.006 38.487 0.057 0.000 0.989 204 N HN -0.083 nan 8.380 nan 0.000 0.426 205 S N 0.439 116.219 115.700 0.134 0.000 2.355 205 S HA -0.075 4.398 4.470 0.005 0.000 0.222 205 S C 1.695 176.429 174.600 0.223 0.000 1.031 205 S CA 0.911 59.246 58.200 0.225 0.000 0.993 205 S CB -0.258 63.074 63.200 0.219 0.000 0.859 205 S HN 0.458 nan 8.310 nan 0.000 0.453 206 K N 1.530 121.992 120.400 0.102 0.000 2.097 206 K HA -0.040 4.284 4.320 0.005 0.000 0.206 206 K C 2.134 178.822 176.600 0.147 0.000 1.049 206 K CA 1.123 57.457 56.287 0.078 0.000 0.933 206 K CB -0.332 32.139 32.500 -0.049 0.000 0.717 206 K HN 0.305 nan 8.250 nan 0.000 0.442 207 A N 0.685 123.550 122.820 0.075 0.000 2.070 207 A HA -0.108 4.215 4.320 0.005 0.000 0.220 207 A C 1.898 179.472 177.584 -0.017 0.000 1.159 207 A CA 1.311 53.371 52.037 0.038 0.000 0.656 207 A CB -0.373 18.636 19.000 0.014 0.000 0.800 207 A HN 0.347 nan 8.150 nan 0.000 0.453 208 I N -3.096 117.422 120.570 -0.087 0.000 2.729 208 I HA 0.029 4.202 4.170 0.005 0.000 0.256 208 I C 1.519 177.390 176.117 -0.409 0.000 1.115 208 I CA 0.696 61.786 61.300 -0.351 0.000 1.446 208 I CB -0.047 37.547 38.000 -0.676 0.000 1.176 208 I HN 0.243 nan 8.210 nan 0.000 0.446 209 F N -0.708 119.356 119.950 0.189 0.000 2.746 209 F HA 0.148 4.678 4.527 0.005 0.000 0.297 209 F C 0.921 176.959 175.800 0.397 0.000 1.113 209 F CA -0.178 57.981 58.000 0.266 0.000 1.367 209 F CB -0.004 39.192 39.000 0.327 0.000 1.111 209 F HN 0.000 nan 8.300 nan 0.000 0.590 210 W N 1.296 122.667 121.300 0.118 0.000 2.578 210 W HA 0.498 5.161 4.660 0.005 0.000 0.353 210 W C -0.346 176.186 176.519 0.022 0.000 1.088 210 W CA -0.974 56.415 57.345 0.072 0.000 1.235 210 W CB 1.732 31.231 29.460 0.066 0.000 1.362 210 W HN -0.406 nan 8.180 nan 0.000 0.592 211 K N 2.113 122.521 120.400 0.013 0.000 2.565 211 K HA 0.097 4.421 4.320 0.005 0.000 0.251 211 K C -0.540 176.043 176.600 -0.029 0.000 0.956 211 K CA -0.264 56.021 56.287 -0.004 0.000 0.809 211 K CB 1.237 33.704 32.500 -0.054 0.000 1.267 211 K HN 0.660 nan 8.250 nan 0.000 0.438 212 E N 2.161 122.372 120.200 0.017 0.000 2.476 212 E HA -0.265 4.088 4.350 0.005 0.000 0.251 212 E C 0.501 177.120 176.600 0.031 0.000 1.130 212 E CA 0.874 57.282 56.400 0.012 0.000 0.736 212 E CB -1.447 28.242 29.700 -0.019 0.000 1.298 212 E HN 1.148 nan 8.360 nan 0.000 0.400 213 G N -0.931 107.933 108.800 0.107 0.000 2.184 213 G HA2 -0.336 3.627 3.960 0.005 0.000 0.264 213 G HA3 -0.336 3.627 3.960 0.005 0.000 0.264 213 G C 0.063 175.061 174.900 0.163 0.000 0.975 213 G CA 0.871 46.084 45.100 0.189 0.000 0.642 213 G HN 0.287 nan 8.290 nan 0.000 0.536 214 E N 0.268 120.384 120.200 -0.141 0.000 2.359 214 E HA 0.495 4.848 4.350 0.005 0.000 0.266 214 E C -2.692 173.185 176.600 -1.205 0.000 0.920 214 E CA -1.859 54.265 56.400 -0.460 0.000 0.788 214 E CB 2.312 31.859 29.700 -0.255 0.000 1.279 214 E HN 0.150 nan 8.360 nan 0.000 0.438 215 P HA 0.135 nan 4.420 nan 0.000 0.272 215 P C 0.148 177.051 177.300 -0.662 0.000 1.223 215 P CA -0.221 61.904 63.100 -1.625 0.000 0.784 215 P CB 0.727 31.698 31.700 -1.214 0.000 0.923 216 L N 2.120 123.109 121.223 -0.389 0.000 2.525 216 L HA 0.018 4.361 4.340 0.005 0.000 0.278 216 L C 1.350 178.123 176.870 -0.162 0.000 1.218 216 L CA 0.471 55.196 54.840 -0.191 0.000 0.878 216 L CB -0.214 41.799 42.059 -0.076 0.000 1.127 216 L HN 0.274 nan 8.230 nan 0.000 0.492 217 K N 3.037 123.361 120.400 -0.127 0.000 2.139 217 K HA 0.276 4.599 4.320 0.005 0.000 0.243 217 K C -0.393 176.175 176.600 -0.053 0.000 0.983 217 K CA -0.950 55.282 56.287 -0.092 0.000 0.890 217 K CB 0.928 33.376 32.500 -0.087 0.000 1.090 217 K HN 0.348 nan 8.250 nan 0.000 0.445 218 K N 0.271 120.652 120.400 -0.032 0.000 2.472 218 K HA 0.050 4.374 4.320 0.005 0.000 0.280 218 K C 0.642 177.234 176.600 -0.014 0.000 1.028 218 K CA 1.333 57.616 56.287 -0.008 0.000 1.045 218 K CB -0.212 32.289 32.500 0.002 0.000 0.902 218 K HN 0.766 nan 8.250 nan 0.000 0.478 219 G N 3.288 112.084 108.800 -0.006 0.000 2.259 219 G HA2 -0.198 3.765 3.960 0.005 0.000 0.217 219 G HA3 -0.198 3.765 3.960 0.005 0.000 0.217 219 G C -0.155 174.727 174.900 -0.031 0.000 1.001 219 G CA 0.018 45.111 45.100 -0.012 0.000 0.627 219 G HN 0.702 nan 8.290 nan 0.000 0.501 220 D N 1.175 121.545 120.400 -0.049 0.000 2.360 220 D HA 0.496 5.139 4.640 0.005 0.000 0.242 220 D C 0.285 176.522 176.300 -0.105 0.000 1.184 220 D CA 0.746 54.702 54.000 -0.073 0.000 0.930 220 D CB 0.908 41.657 40.800 -0.085 0.000 1.161 220 D HN 0.094 nan 8.370 nan 0.000 0.447 221 T N 1.479 115.959 114.554 -0.124 0.000 2.767 221 T HA 0.339 4.692 4.350 0.005 0.000 0.284 221 T C -0.247 174.304 174.700 -0.249 0.000 0.973 221 T CA -0.574 61.418 62.100 -0.179 0.000 0.996 221 T CB 0.772 69.566 68.868 -0.122 0.000 0.927 221 T HN 0.081 nan 8.240 nan 0.000 0.456 222 L N 6.118 127.073 121.223 -0.446 0.000 2.262 222 L HA 0.615 4.959 4.340 0.005 0.000 0.288 222 L C -0.906 175.729 176.870 -0.390 0.000 1.035 222 L CA -0.373 54.197 54.840 -0.451 0.000 0.820 222 L CB 0.600 42.295 42.059 -0.606 0.000 1.204 222 L HN 0.389 nan 8.230 nan 0.000 0.424 223 V N 5.473 125.253 119.914 -0.224 0.000 2.435 223 V HA 0.448 4.571 4.120 0.005 0.000 0.290 223 V C -0.166 175.853 176.094 -0.125 0.000 1.030 223 V CA -0.462 61.753 62.300 -0.140 0.000 0.881 223 V CB 1.611 33.370 31.823 -0.107 0.000 0.983 223 V HN 0.747 nan 8.190 nan 0.000 0.445 224 Q N 3.090 122.849 119.800 -0.069 0.000 2.788 224 Q HA 0.446 4.789 4.340 0.005 0.000 0.261 224 Q C 0.975 176.961 176.000 -0.023 0.000 1.029 224 Q CA -0.240 55.528 55.803 -0.058 0.000 0.848 224 Q CB 1.469 30.207 28.738 -0.001 0.000 1.185 224 Q HN 0.918 nan 8.270 nan 0.000 0.482 225 A N 1.664 124.463 122.820 -0.036 0.000 1.908 225 A HA -0.248 4.075 4.320 0.005 0.000 0.218 225 A C 1.651 179.249 177.584 0.023 0.000 1.181 225 A CA 1.723 53.753 52.037 -0.011 0.000 0.627 225 A CB -0.125 18.865 19.000 -0.017 0.000 0.818 225 A HN 0.472 nan 8.150 nan 0.000 0.445 226 N N -0.406 118.303 118.700 0.015 0.000 2.142 226 N HA -0.109 4.634 4.740 0.005 0.000 0.186 226 N C 1.544 177.094 175.510 0.066 0.000 1.023 226 N CA 1.365 54.435 53.050 0.034 0.000 0.852 226 N CB -0.545 37.952 38.487 0.018 0.000 0.998 226 N HN 0.410 nan 8.380 nan 0.000 0.424 227 L N 1.026 122.292 121.223 0.072 0.000 2.083 227 L HA 0.029 4.372 4.340 0.005 0.000 0.209 227 L C 2.000 178.964 176.870 0.157 0.000 1.083 227 L CA 1.359 56.269 54.840 0.117 0.000 0.752 227 L CB -0.912 41.224 42.059 0.127 0.000 0.899 227 L HN 0.123 nan 8.230 nan 0.000 0.433 228 A N -0.517 122.387 122.820 0.139 0.000 1.908 228 A HA -0.269 4.054 4.320 0.005 0.000 0.218 228 A C 2.346 180.132 177.584 0.336 0.000 1.181 228 A CA 1.989 54.157 52.037 0.217 0.000 0.627 228 A CB -0.606 18.419 19.000 0.041 0.000 0.818 228 A HN 0.422 nan 8.150 nan 0.000 0.445 229 K N 0.371 120.895 120.400 0.206 0.000 2.057 229 K HA -0.032 4.291 4.320 0.005 0.000 0.206 229 K C 2.135 178.810 176.600 0.124 0.000 1.050 229 K CA 1.949 58.333 56.287 0.161 0.000 0.935 229 K CB -0.535 32.024 32.500 0.098 0.000 0.715 229 K HN 0.355 nan 8.250 nan 0.000 0.439 230 S N 0.602 116.378 115.700 0.127 0.000 2.368 230 S HA -0.056 4.418 4.470 0.005 0.000 0.225 230 S C 1.799 176.484 174.600 0.142 0.000 1.030 230 S CA 1.348 59.619 58.200 0.119 0.000 0.999 230 S CB -0.309 62.970 63.200 0.132 0.000 0.844 230 S HN 0.254 nan 8.310 nan 0.000 0.459 231 L N 1.125 122.462 121.223 0.189 0.000 2.083 231 L HA -0.038 4.306 4.340 0.005 0.000 0.209 231 L C 1.644 178.533 176.870 0.031 0.000 1.083 231 L CA 0.838 55.785 54.840 0.179 0.000 0.752 231 L CB -0.402 41.830 42.059 0.288 0.000 0.899 231 L HN 0.384 nan 8.230 nan 0.000 0.433 235 A N 0.758 123.523 122.820 -0.092 0.000 1.972 235 A HA -0.211 4.112 4.320 0.005 0.000 0.219 235 A C 1.989 179.512 177.584 -0.102 0.000 1.169 235 A CA 2.464 54.418 52.037 -0.138 0.000 0.635 235 A CB -0.366 18.508 19.000 -0.211 0.000 0.810 235 A HN 0.572 nan 8.150 nan 0.000 0.446 236 E N -0.968 119.179 120.200 -0.089 0.000 2.216 236 E HA -0.033 4.321 4.350 0.005 0.000 0.192 236 E C 1.048 177.629 176.600 -0.031 0.000 0.973 236 E CA 0.572 56.932 56.400 -0.066 0.000 0.851 236 E CB 0.125 29.780 29.700 -0.075 0.000 0.804 236 E HN 0.535 nan 8.360 nan 0.000 0.477 237 N N -0.066 118.627 118.700 -0.012 0.000 2.282 237 N HA 0.145 4.888 4.740 0.005 0.000 0.185 237 N C 0.412 175.942 175.510 0.033 0.000 1.099 237 N CA 0.872 53.929 53.050 0.012 0.000 0.878 237 N CB 1.413 39.913 38.487 0.022 0.000 0.993 237 N HN 0.222 nan 8.380 nan 0.000 0.481 238 G N 1.687 110.507 108.800 0.034 0.000 2.728 238 G HA2 -0.183 3.780 3.960 0.005 0.000 0.294 238 G HA3 -0.183 3.780 3.960 0.005 0.000 0.294 238 G C -1.995 172.975 174.900 0.117 0.000 1.342 238 G CA -0.243 44.893 45.100 0.061 0.000 0.866 238 G HN 0.004 nan 8.290 nan 0.000 0.534 239 P HA -0.047 nan 4.420 nan 0.000 0.221 239 P C 0.910 178.412 177.300 0.337 0.000 1.145 239 P CA 1.728 64.985 63.100 0.261 0.000 0.795 239 P CB -0.022 31.837 31.700 0.264 0.000 0.775 240 D N 0.206 120.747 120.400 0.235 0.000 2.263 240 D HA -0.167 4.477 4.640 0.005 0.000 0.208 240 D C 1.938 178.344 176.300 0.177 0.000 0.971 240 D CA 0.994 55.127 54.000 0.222 0.000 0.867 240 D CB -0.353 40.528 40.800 0.135 0.000 0.929 240 D HN 0.261 nan 8.370 nan 0.000 0.492 241 E N 0.004 120.290 120.200 0.144 0.000 2.110 241 E HA -0.177 4.176 4.350 0.005 0.000 0.193 241 E C 1.798 178.435 176.600 0.061 0.000 0.988 241 E CA 0.826 57.279 56.400 0.089 0.000 0.804 241 E CB -0.495 29.255 29.700 0.082 0.000 0.745 241 E HN 0.331 nan 8.360 nan 0.000 0.458 242 F N -0.853 119.055 119.950 -0.069 0.000 2.187 242 F HA -0.060 4.471 4.527 0.006 0.000 0.295 242 F C 1.357 176.929 175.800 -0.381 0.000 1.091 242 F CA 1.232 59.070 58.000 -0.271 0.000 1.308 242 F CB -0.089 38.634 39.000 -0.461 0.000 1.030 242 F HN 0.047 nan 8.300 nan 0.000 0.487 243 Y N -0.234 120.211 120.300 0.243 0.000 2.517 243 Y HA 0.156 4.710 4.550 0.006 0.000 0.281 243 Y C 1.616 177.552 175.900 0.060 0.000 1.125 243 Y CA 0.646 58.843 58.100 0.162 0.000 1.283 243 Y CB -0.010 38.591 38.460 0.236 0.000 1.042 243 Y HN -0.014 nan 8.280 nan 0.000 0.547 244 K N -1.680 118.806 120.400 0.142 0.000 2.562 244 K HA 0.246 4.569 4.320 0.005 0.000 0.218 244 K C 1.160 177.778 176.600 0.031 0.000 1.374 244 K CA 0.333 56.671 56.287 0.086 0.000 0.996 244 K CB 0.930 33.494 32.500 0.107 0.000 1.127 244 K HN 0.162 nan 8.250 nan 0.000 0.603 245 G N 0.481 109.288 108.800 0.013 0.000 2.714 245 G HA2 0.023 3.986 3.960 0.005 0.000 0.197 245 G HA3 0.023 3.986 3.960 0.005 0.000 0.197 245 G C 0.871 175.746 174.900 -0.041 0.000 1.449 245 G CA -0.014 45.083 45.100 -0.005 0.000 1.065 245 G HN -0.095 nan 8.290 nan 0.000 0.575 246 T N 0.481 115.013 114.554 -0.035 0.000 2.720 246 T HA -0.127 4.226 4.350 0.005 0.000 0.268 246 T C 2.420 177.068 174.700 -0.087 0.000 1.037 246 T CA 1.334 63.407 62.100 -0.045 0.000 1.144 246 T CB -0.285 68.569 68.868 -0.024 0.000 0.864 246 T HN 0.302 nan 8.240 nan 0.000 0.444 247 I N 1.344 121.839 120.570 -0.125 0.000 2.163 247 I HA -0.210 3.963 4.170 0.005 0.000 0.243 247 I C 2.954 178.870 176.117 -0.335 0.000 1.085 247 I CA 1.179 62.341 61.300 -0.231 0.000 1.347 247 I CB -0.549 37.266 38.000 -0.309 0.000 1.044 247 I HN 0.202 nan 8.210 nan 0.000 0.408 248 A N 0.656 123.279 122.820 -0.329 0.000 1.908 248 A HA -0.249 4.074 4.320 0.005 0.000 0.218 248 A C 2.185 179.669 177.584 -0.167 0.000 1.181 248 A CA 1.901 53.765 52.037 -0.288 0.000 0.627 248 A CB -0.640 18.263 19.000 -0.162 0.000 0.818 248 A HN 0.488 nan 8.150 nan 0.000 0.445 249 E N -0.455 119.677 120.200 -0.114 0.000 2.077 249 E HA -0.251 4.103 4.350 0.005 0.000 0.193 249 E C 2.278 178.835 176.600 -0.073 0.000 0.989 249 E CA 1.489 57.846 56.400 -0.071 0.000 0.800 249 E CB -0.238 29.433 29.700 -0.049 0.000 0.746 249 E HN 0.757 nan 8.360 nan 0.000 0.452 250 Q N 0.351 120.097 119.800 -0.091 0.000 2.124 250 Q HA -0.126 4.217 4.340 0.005 0.000 0.202 250 Q C 2.247 178.201 176.000 -0.077 0.000 0.977 250 Q CA 1.035 56.794 55.803 -0.073 0.000 0.850 250 Q CB -0.041 28.653 28.738 -0.073 0.000 0.901 250 Q HN 0.342 nan 8.270 nan 0.000 0.429 251 I N 0.377 120.871 120.570 -0.127 0.000 2.163 251 I HA -0.257 3.917 4.170 0.005 0.000 0.240 251 I C 2.426 178.509 176.117 -0.057 0.000 1.081 251 I CA 0.906 62.139 61.300 -0.111 0.000 1.353 251 I CB -0.448 37.434 38.000 -0.197 0.000 1.054 251 I HN 0.163 nan 8.210 nan 0.000 0.407 252 A N 0.319 123.102 122.820 -0.062 0.000 1.908 252 A HA -0.277 4.046 4.320 0.005 0.000 0.218 252 A C 2.256 179.828 177.584 -0.019 0.000 1.181 252 A CA 1.763 53.781 52.037 -0.030 0.000 0.627 252 A CB -0.672 18.310 19.000 -0.029 0.000 0.818 252 A HN 0.507 nan 8.150 nan 0.000 0.445 253 Q N -0.500 119.286 119.800 -0.025 0.000 2.079 253 Q HA -0.095 4.248 4.340 0.005 0.000 0.200 253 Q C 1.239 177.231 176.000 -0.013 0.000 0.974 253 Q CA 0.907 56.699 55.803 -0.019 0.000 0.840 253 Q CB -0.143 28.583 28.738 -0.020 0.000 0.898 253 Q HN 0.749 nan 8.270 nan 0.000 0.430 257 K N 0.604 120.961 120.400 -0.072 0.000 2.366 257 K HA 0.177 4.500 4.320 0.005 0.000 0.198 257 K C 0.701 177.215 176.600 -0.142 0.000 1.044 257 K CA 0.818 57.055 56.287 -0.083 0.000 0.973 257 K CB 0.266 32.730 32.500 -0.061 0.000 0.767 257 K HN 0.137 nan 8.250 nan 0.000 0.475 258 N N -0.157 118.393 118.700 -0.251 0.000 2.291 258 N HA 0.064 4.807 4.740 0.005 0.000 0.244 258 N C 0.143 175.470 175.510 -0.304 0.000 1.216 258 N CA 0.437 53.241 53.050 -0.410 0.000 0.879 258 N CB 1.753 39.617 38.487 -1.039 0.000 1.167 258 N HN 0.248 nan 8.380 nan 0.000 0.515 259 G N 0.496 109.207 108.800 -0.148 0.000 2.147 259 G HA2 -0.227 3.737 3.960 0.005 0.000 0.244 259 G HA3 -0.227 3.737 3.960 0.005 0.000 0.244 259 G C 0.476 175.368 174.900 -0.013 0.000 1.005 259 G CA 0.116 45.178 45.100 -0.063 0.000 0.713 259 G HN 0.528 nan 8.290 nan 0.000 0.515 260 G N -1.412 107.384 108.800 -0.007 0.000 2.528 260 G HA2 0.621 4.584 3.960 0.005 0.000 0.289 260 G HA3 0.621 4.584 3.960 0.005 0.000 0.289 260 G C 0.987 175.910 174.900 0.037 0.000 1.192 260 G CA -0.414 44.730 45.100 0.073 0.000 0.921 260 G HN 0.493 nan 8.290 nan 0.000 0.512 261 L N -0.215 121.035 121.223 0.045 0.000 2.575 261 L HA 0.311 4.654 4.340 0.005 0.000 0.228 261 L C 0.829 177.718 176.870 0.032 0.000 1.075 261 L CA -0.097 54.759 54.840 0.026 0.000 0.867 261 L CB -0.025 42.042 42.059 0.014 0.000 1.097 261 L HN 0.323 nan 8.230 nan 0.000 0.485 262 I N 1.858 122.454 120.570 0.043 0.000 2.742 262 I HA -0.048 4.125 4.170 0.005 0.000 0.287 262 I C 0.792 176.928 176.117 0.030 0.000 1.186 262 I CA 0.478 61.804 61.300 0.043 0.000 1.417 262 I CB 0.338 38.362 38.000 0.041 0.000 1.377 262 I HN 0.238 nan 8.210 nan 0.000 0.556 263 T N 2.222 116.798 114.554 0.037 0.000 2.927 263 T HA 0.378 4.731 4.350 0.005 0.000 0.286 263 T C 0.809 175.529 174.700 0.034 0.000 1.040 263 T CA -1.016 61.100 62.100 0.027 0.000 1.010 263 T CB 1.882 70.767 68.868 0.028 0.000 1.177 263 T HN 0.475 nan 8.240 nan 0.000 0.546 264 K N 0.229 120.644 120.400 0.025 0.000 2.147 264 K HA -0.085 4.238 4.320 0.005 0.000 0.205 264 K C 2.129 178.765 176.600 0.060 0.000 1.049 264 K CA 1.390 57.696 56.287 0.032 0.000 0.936 264 K CB -0.063 32.449 32.500 0.019 0.000 0.722 264 K HN 0.668 nan 8.250 nan 0.000 0.446 265 E N 0.947 121.179 120.200 0.054 0.000 2.077 265 E HA -0.183 4.171 4.350 0.005 0.000 0.193 265 E C 1.579 178.232 176.600 0.088 0.000 0.989 265 E CA 1.016 57.454 56.400 0.062 0.000 0.800 265 E CB -0.013 29.716 29.700 0.048 0.000 0.746 265 E HN 0.294 nan 8.360 nan 0.000 0.452 266 D N 0.957 121.414 120.400 0.094 0.000 2.097 266 D HA -0.140 4.503 4.640 0.005 0.000 0.195 266 D C 2.195 178.613 176.300 0.196 0.000 0.989 266 D CA 0.870 54.947 54.000 0.129 0.000 0.827 266 D CB -0.232 40.637 40.800 0.116 0.000 0.966 266 D HN 0.149 nan 8.370 nan 0.000 0.456 267 L N 0.819 122.159 121.223 0.195 0.000 2.046 267 L HA -0.155 4.188 4.340 0.005 0.000 0.208 267 L C 2.534 179.618 176.870 0.356 0.000 1.077 267 L CA 1.143 56.175 54.840 0.319 0.000 0.747 267 L CB -0.365 41.805 42.059 0.185 0.000 0.896 267 L HN -0.028 nan 8.230 nan 0.000 0.432 268 A N -0.407 122.540 122.820 0.212 0.000 2.067 268 A HA 0.008 4.331 4.320 0.005 0.000 0.219 268 A C 2.309 179.962 177.584 0.114 0.000 1.158 268 A CA 1.405 53.539 52.037 0.163 0.000 0.661 268 A CB -0.433 18.631 19.000 0.107 0.000 0.801 268 A HN 0.391 nan 8.150 nan 0.000 0.452 269 A N -2.097 120.793 122.820 0.118 0.000 2.238 269 A HA 0.311 4.634 4.320 0.005 0.000 0.210 269 A C 0.696 178.300 177.584 0.033 0.000 1.179 269 A CA -0.294 51.782 52.037 0.066 0.000 0.827 269 A CB -0.409 18.631 19.000 0.068 0.000 0.856 269 A HN 0.490 nan 8.150 nan 0.000 0.488 270 Y N 2.137 122.437 120.300 -0.001 0.000 2.497 270 Y HA 0.326 4.879 4.550 0.006 0.000 0.334 270 Y C 0.400 176.199 175.900 -0.169 0.000 1.199 270 Y CA 0.429 58.495 58.100 -0.057 0.000 1.425 270 Y CB 0.491 38.932 38.460 -0.031 0.000 1.291 270 Y HN 0.354 nan 8.280 nan 0.000 0.562 271 K N 4.334 124.073 120.400 -1.101 0.000 2.550 271 K HA 0.819 5.142 4.320 0.005 0.000 0.252 271 K C -1.757 174.445 176.600 -0.663 0.000 0.943 271 K CA -0.962 54.952 56.287 -0.622 0.000 0.806 271 K CB 1.423 33.733 32.500 -0.315 0.000 1.289 271 K HN 0.633 nan 8.250 nan 0.000 0.435 272 A N 2.187 124.880 122.820 -0.212 0.000 2.322 272 A HA 0.600 4.923 4.320 0.005 0.000 0.269 272 A C -0.463 177.110 177.584 -0.017 0.000 1.094 272 A CA -0.608 51.436 52.037 0.012 0.000 0.807 272 A CB 0.750 19.838 19.000 0.147 0.000 1.047 272 A HN 0.464 nan 8.150 nan 0.000 0.487 273 V N 1.583 121.525 119.914 0.047 0.000 2.577 273 V HA 0.326 4.449 4.120 0.005 0.000 0.303 273 V C -0.107 176.042 176.094 0.091 0.000 1.042 273 V CA -0.619 61.706 62.300 0.041 0.000 0.872 273 V CB 1.531 33.364 31.823 0.017 0.000 0.998 273 V HN 1.032 nan 8.190 nan 0.000 0.423 274 E N 4.960 125.210 120.200 0.083 0.000 2.229 274 E HA 0.519 4.873 4.350 0.005 0.000 0.283 274 E C -0.412 176.227 176.600 0.065 0.000 1.030 274 E CA -0.429 56.034 56.400 0.104 0.000 0.836 274 E CB 0.806 30.579 29.700 0.121 0.000 1.068 274 E HN 0.602 nan 8.360 nan 0.000 0.401 275 R N 2.272 122.806 120.500 0.056 0.000 2.888 275 R HA 0.381 4.724 4.340 0.005 0.000 0.266 275 R C -0.757 175.533 176.300 -0.017 0.000 1.020 275 R CA -0.959 55.146 56.100 0.008 0.000 0.963 275 R CB 1.880 32.177 30.300 -0.004 0.000 1.197 275 R HN 0.433 nan 8.270 nan 0.000 0.481 276 T N 3.491 118.007 114.554 -0.064 0.000 2.851 276 T HA 0.197 4.550 4.350 0.005 0.000 0.298 276 T C -2.236 172.396 174.700 -0.115 0.000 0.977 276 T CA -1.061 60.990 62.100 -0.081 0.000 1.126 276 T CB 0.879 69.677 68.868 -0.118 0.000 0.916 276 T HN 0.232 nan 8.240 nan 0.000 0.529 277 P HA 0.212 nan 4.420 nan 0.000 0.272 277 P C -0.316 176.924 177.300 -0.100 0.000 1.230 277 P CA -0.582 62.496 63.100 -0.036 0.000 0.788 277 P CB 0.463 32.223 31.700 0.100 0.000 0.949 278 I N 1.458 121.947 120.570 -0.134 0.000 2.396 278 I HA 0.283 4.456 4.170 0.005 0.000 0.292 278 I C 0.717 176.760 176.117 -0.124 0.000 0.999 278 I CA 0.416 61.611 61.300 -0.176 0.000 1.310 278 I CB 0.752 38.646 38.000 -0.177 0.000 1.404 278 I HN 0.481 nan 8.210 nan 0.000 0.496 279 S N 3.931 119.540 115.700 -0.151 0.000 2.607 279 S HA 0.956 5.429 4.470 0.005 0.000 0.273 279 S C -0.536 173.950 174.600 -0.190 0.000 1.148 279 S CA -0.648 57.374 58.200 -0.295 0.000 0.833 279 S CB 2.391 65.193 63.200 -0.664 0.000 1.130 279 S HN 0.875 nan 8.310 nan 0.000 0.470 280 G N -0.290 108.379 108.800 -0.218 0.000 2.687 280 G HA2 0.606 4.569 3.960 0.005 0.000 0.291 280 G HA3 0.606 4.569 3.960 0.005 0.000 0.291 280 G C -2.295 172.565 174.900 -0.066 0.000 1.420 280 G CA -0.500 44.547 45.100 -0.089 0.000 0.796 280 G HN 0.746 nan 8.290 nan 0.000 0.485 281 D N -0.846 119.567 120.400 0.021 0.000 2.629 281 D HA 0.436 5.079 4.640 0.005 0.000 0.250 281 D C -1.849 174.553 176.300 0.171 0.000 1.126 281 D CA -0.419 53.624 54.000 0.072 0.000 0.852 281 D CB 2.184 43.008 40.800 0.040 0.000 1.335 281 D HN 0.220 nan 8.370 nan 0.000 0.518 282 Y N 4.481 124.821 120.300 0.067 0.000 2.363 282 Y HA 0.280 4.833 4.550 0.005 0.000 0.325 282 Y C 0.359 176.355 175.900 0.161 0.000 0.984 282 Y CA -0.645 57.502 58.100 0.079 0.000 1.248 282 Y CB 0.530 39.017 38.460 0.045 0.000 1.116 282 Y HN 0.536 nan 8.280 nan 0.000 0.470 283 R N 3.932 124.312 120.500 -0.199 0.000 3.516 283 R HA -0.247 4.097 4.340 0.005 0.000 0.271 283 R C 1.006 177.349 176.300 0.070 0.000 1.098 283 R CA 1.072 57.093 56.100 -0.132 0.000 0.732 283 R CB -1.908 28.225 30.300 -0.277 0.000 1.152 283 R HN 1.345 nan 8.270 nan 0.000 0.455 284 G N -1.853 106.977 108.800 0.050 0.000 2.195 284 G HA2 -0.355 3.609 3.960 0.005 0.000 0.246 284 G HA3 -0.355 3.609 3.960 0.005 0.000 0.246 284 G C -0.085 174.768 174.900 -0.077 0.000 0.984 284 G CA 0.309 45.390 45.100 -0.031 0.000 0.633 284 G HN 0.393 nan 8.290 nan 0.000 0.525 285 Y N 0.609 120.931 120.300 0.037 0.000 2.342 285 Y HA 0.658 5.212 4.550 0.007 0.000 0.334 285 Y C 0.563 176.502 175.900 0.065 0.000 1.067 285 Y CA -0.805 57.336 58.100 0.069 0.000 1.128 285 Y CB 1.471 39.996 38.460 0.109 0.000 1.200 285 Y HN 0.097 nan 8.280 nan 0.000 0.464 286 Q N 1.776 121.688 119.800 0.187 0.000 2.271 286 Q HA 0.552 4.895 4.340 0.005 0.000 0.258 286 Q C -1.201 174.825 176.000 0.043 0.000 0.936 286 Q CA -0.603 55.236 55.803 0.060 0.000 0.909 286 Q CB 1.842 30.611 28.738 0.053 0.000 1.253 286 Q HN 0.424 nan 8.270 nan 0.000 0.440 287 V N 3.587 123.432 119.914 -0.114 0.000 2.417 287 V HA 0.433 4.556 4.120 0.005 0.000 0.291 287 V C -1.134 174.799 176.094 -0.268 0.000 1.024 287 V CA -0.784 61.469 62.300 -0.077 0.000 0.861 287 V CB 0.580 32.378 31.823 -0.042 0.000 0.985 287 V HN 0.655 nan 8.190 nan 0.000 0.436 288 Y N 2.594 122.895 120.300 0.002 0.000 2.364 288 Y HA 0.723 5.274 4.550 0.003 0.000 0.340 288 Y C 0.488 176.362 175.900 -0.043 0.000 0.975 288 Y CA -0.066 58.020 58.100 -0.024 0.000 1.089 288 Y CB 2.291 40.738 38.460 -0.022 0.000 1.192 288 Y HN 0.652 nan 8.280 nan 0.000 0.454 292 P HA 0.116 nan 4.420 nan 0.000 0.267 292 P C -1.689 175.602 177.300 -0.015 0.000 1.200 292 P CA -0.630 62.430 63.100 -0.068 0.000 0.772 292 P CB -0.126 31.567 31.700 -0.011 0.000 0.855 293 P HA -0.085 nan 4.420 nan 0.000 0.242 293 P C 0.147 177.484 177.300 0.062 0.000 1.198 293 P CA 0.970 64.140 63.100 0.118 0.000 0.756 293 P CB 0.303 32.131 31.700 0.214 0.000 0.911 294 S N 0.017 115.617 115.700 -0.167 0.000 2.565 294 S HA 0.351 4.824 4.470 0.005 0.000 0.290 294 S C 1.271 175.769 174.600 -0.170 0.000 1.150 294 S CA -0.327 57.707 58.200 -0.277 0.000 1.058 294 S CB 0.960 63.701 63.200 -0.766 0.000 1.032 294 S HN 0.097 nan 8.310 nan 0.000 0.510 295 S N 2.983 118.631 115.700 -0.086 0.000 2.535 295 S HA 0.189 4.663 4.470 0.005 0.000 0.214 295 S C 1.822 176.374 174.600 -0.080 0.000 0.980 295 S CA 0.295 58.468 58.200 -0.045 0.000 0.907 295 S CB -0.390 62.890 63.200 0.135 0.000 0.790 295 S HN 0.837 nan 8.310 nan 0.000 0.510 296 G N 2.443 111.180 108.800 -0.106 0.000 2.545 296 G HA2 -0.055 3.909 3.960 0.005 0.000 0.217 296 G HA3 -0.055 3.909 3.960 0.005 0.000 0.217 296 G C 1.436 176.267 174.900 -0.116 0.000 1.218 296 G CA 0.811 45.853 45.100 -0.097 0.000 0.787 296 G HN 0.621 nan 8.290 nan 0.000 0.571 297 G N 0.862 109.567 108.800 -0.160 0.000 2.491 297 G HA2 -0.216 3.747 3.960 0.005 0.000 0.218 297 G HA3 -0.216 3.747 3.960 0.005 0.000 0.218 297 G C 1.832 176.648 174.900 -0.140 0.000 1.180 297 G CA 0.959 45.975 45.100 -0.140 0.000 0.774 297 G HN 0.450 nan 8.290 nan 0.000 0.562 298 I N 0.047 120.499 120.570 -0.197 0.000 2.163 298 I HA -0.199 3.975 4.170 0.005 0.000 0.243 298 I C 2.585 178.550 176.117 -0.253 0.000 1.085 298 I CA 1.201 62.361 61.300 -0.233 0.000 1.347 298 I CB -0.281 37.515 38.000 -0.340 0.000 1.044 298 I HN 0.193 nan 8.210 nan 0.000 0.408 299 H N 0.114 119.143 119.070 -0.067 0.000 2.470 299 H HA 0.046 4.606 4.556 0.006 0.000 0.289 299 H C 2.367 177.637 175.328 -0.098 0.000 1.033 299 H CA 1.086 57.074 56.048 -0.100 0.000 1.331 299 H CB -0.048 29.592 29.762 -0.204 0.000 1.414 299 H HN 0.367 nan 8.280 nan 0.000 0.545 300 I N 0.009 120.572 120.570 -0.011 0.000 2.252 300 I HA -0.202 3.971 4.170 0.005 0.000 0.245 300 I C 2.367 178.447 176.117 -0.062 0.000 1.102 300 I CA 0.664 61.937 61.300 -0.045 0.000 1.385 300 I CB -0.103 37.860 38.000 -0.062 0.000 1.064 300 I HN -0.005 nan 8.210 nan 0.000 0.414 301 V N 0.562 120.442 119.914 -0.056 0.000 2.358 301 V HA -0.305 3.819 4.120 0.005 0.000 0.246 301 V C 2.463 178.550 176.094 -0.013 0.000 1.047 301 V CA 2.003 64.277 62.300 -0.043 0.000 1.035 301 V CB -0.685 31.116 31.823 -0.035 0.000 0.658 301 V HN 0.523 nan 8.190 nan 0.000 0.452 302 Q N -0.006 119.799 119.800 0.008 0.000 2.050 302 Q HA -0.215 4.128 4.340 0.005 0.000 0.202 302 Q C 2.233 178.242 176.000 0.015 0.000 0.980 302 Q CA 2.268 58.093 55.803 0.036 0.000 0.840 302 Q CB -0.214 28.588 28.738 0.107 0.000 0.898 302 Q HN 0.634 nan 8.270 nan 0.000 0.424 303 I N 0.630 121.208 120.570 0.012 0.000 2.226 303 I HA -0.298 3.876 4.170 0.005 0.000 0.245 303 I C 2.293 178.396 176.117 -0.023 0.000 1.100 303 I CA 0.862 62.162 61.300 -0.000 0.000 1.374 303 I CB -0.224 37.771 38.000 -0.008 0.000 1.057 303 I HN 0.282 nan 8.210 nan 0.000 0.413 304 L N 0.459 121.629 121.223 -0.088 0.000 2.083 304 L HA -0.220 4.123 4.340 0.005 0.000 0.209 304 L C 2.310 179.238 176.870 0.096 0.000 1.083 304 L CA 1.168 55.899 54.840 -0.182 0.000 0.752 304 L CB -0.716 41.120 42.059 -0.371 0.000 0.899 304 L HN 0.320 nan 8.230 nan 0.000 0.433 305 N N 0.328 119.075 118.700 0.077 0.000 2.104 305 N HA -0.163 4.580 4.740 0.005 0.000 0.190 305 N C 1.849 177.412 175.510 0.089 0.000 1.024 305 N CA 1.404 54.510 53.050 0.094 0.000 0.853 305 N CB -0.220 38.284 38.487 0.029 0.000 1.008 305 N HN 0.331 nan 8.380 nan 0.000 0.424 306 I N 0.805 121.415 120.570 0.067 0.000 2.163 306 I HA -0.212 3.961 4.170 0.005 0.000 0.240 306 I C 1.991 178.272 176.117 0.273 0.000 1.081 306 I CA 0.801 62.161 61.300 0.101 0.000 1.353 306 I CB -0.267 37.768 38.000 0.059 0.000 1.054 306 I HN 0.050 nan 8.210 nan 0.000 0.407 307 L N 0.374 121.761 121.223 0.272 0.000 2.191 307 L HA -0.218 4.125 4.340 0.005 0.000 0.212 307 L C 2.479 179.629 176.870 0.468 0.000 1.103 307 L CA 1.245 56.321 54.840 0.393 0.000 0.769 307 L CB -0.691 41.517 42.059 0.247 0.000 0.908 307 L HN 0.349 nan 8.230 nan 0.000 0.438 308 E N 0.579 121.022 120.200 0.404 0.000 2.267 308 E HA -0.213 4.140 4.350 0.005 0.000 0.197 308 E C 1.537 178.177 176.600 0.067 0.000 0.998 308 E CA 0.783 57.306 56.400 0.204 0.000 0.830 308 E CB 0.120 29.901 29.700 0.137 0.000 0.751 308 E HN 0.503 nan 8.360 nan 0.000 0.491 309 N N -0.391 118.331 118.700 0.036 0.000 2.521 309 N HA -0.016 4.727 4.740 0.005 0.000 0.188 309 N C -0.606 174.645 175.510 -0.432 0.000 1.146 309 N CA 0.579 53.485 53.050 -0.241 0.000 0.893 309 N CB 0.264 38.509 38.487 -0.404 0.000 0.975 309 N HN 0.037 nan 8.380 nan 0.000 0.451 310 F N -0.072 119.917 119.950 0.064 0.000 2.579 310 F HA 0.297 4.827 4.527 0.006 0.000 0.324 310 F C 0.780 176.606 175.800 0.044 0.000 1.058 310 F CA -1.221 56.838 58.000 0.098 0.000 0.944 310 F CB 1.186 40.304 39.000 0.196 0.000 1.245 310 F HN -0.258 nan 8.300 nan 0.000 0.477 314 K N 0.459 120.786 120.400 -0.121 0.000 2.026 314 K HA -0.098 4.226 4.320 0.005 0.000 0.208 314 K C 1.599 178.133 176.600 -0.109 0.000 1.048 314 K CA 1.865 58.047 56.287 -0.175 0.000 0.929 314 K CB -0.205 32.096 32.500 -0.331 0.000 0.713 314 K HN 0.240 nan 8.250 nan 0.000 0.439 315 Y N 0.221 120.545 120.300 0.041 0.000 2.163 315 Y HA -0.052 4.501 4.550 0.005 0.000 0.288 315 Y C 1.367 177.282 175.900 0.025 0.000 1.136 315 Y CA 0.467 58.581 58.100 0.024 0.000 1.147 315 Y CB -0.175 38.289 38.460 0.008 0.000 0.987 315 Y HN 0.396 nan 8.280 nan 0.000 0.509 316 G N 0.155 109.069 108.800 0.190 0.000 2.712 316 G HA2 -0.286 3.677 3.960 0.005 0.000 0.686 316 G HA3 -0.286 3.677 3.960 0.005 0.000 0.686 316 G C -0.762 174.227 174.900 0.148 0.000 1.321 316 G CA -0.620 44.574 45.100 0.157 0.000 0.813 316 G HN 0.245 nan 8.290 nan 0.000 0.599 317 F N 1.805 121.787 119.950 0.054 0.000 2.563 317 F HA 0.406 4.936 4.527 0.005 0.000 0.363 317 F C 1.669 177.486 175.800 0.029 0.000 1.123 317 F CA 1.881 59.902 58.000 0.035 0.000 1.307 317 F CB 0.776 39.792 39.000 0.025 0.000 1.115 317 F HN 2.245 nan 8.300 nan 0.000 0.592 318 G N 3.185 111.443 108.800 -0.903 0.000 2.166 318 G HA2 -0.273 3.690 3.960 0.005 0.000 0.260 318 G HA3 -0.273 3.690 3.960 0.005 0.000 0.260 318 G C 0.038 174.820 174.900 -0.196 0.000 0.986 318 G CA 0.394 45.193 45.100 -0.501 0.000 0.683 318 G HN 1.207 nan 8.290 nan 0.000 0.527 319 S N -0.807 114.801 115.700 -0.155 0.000 2.585 319 S HA 0.787 5.260 4.470 0.005 0.000 0.277 319 S C 1.558 176.077 174.600 -0.135 0.000 1.241 319 S CA 0.388 58.538 58.200 -0.083 0.000 1.041 319 S CB 2.033 65.229 63.200 -0.006 0.000 0.987 319 S HN 1.577 nan 8.310 nan 0.000 0.512 320 A N 1.773 124.523 122.820 -0.116 0.000 1.933 320 A HA -0.095 4.228 4.320 0.005 0.000 0.218 320 A C 1.721 179.186 177.584 -0.199 0.000 1.175 320 A CA 1.687 53.642 52.037 -0.137 0.000 0.628 320 A CB -0.925 18.014 19.000 -0.102 0.000 0.814 320 A HN 0.868 nan 8.150 nan 0.000 0.444 321 D N 0.338 120.585 120.400 -0.255 0.000 2.097 321 D HA 0.076 4.720 4.640 0.005 0.000 0.195 321 D C 1.485 177.471 176.300 -0.523 0.000 0.989 321 D CA 1.198 54.913 54.000 -0.475 0.000 0.827 321 D CB -0.647 39.691 40.800 -0.769 0.000 0.966 321 D HN 0.471 nan 8.370 nan 0.000 0.456 328 E N 1.037 121.209 120.200 -0.046 0.000 2.047 328 E HA -0.065 4.289 4.350 0.005 0.000 0.191 328 E C 2.258 178.938 176.600 0.135 0.000 0.987 328 E CA 1.496 57.904 56.400 0.014 0.000 0.799 328 E CB -0.523 29.198 29.700 0.036 0.000 0.752 328 E HN 0.686 nan 8.360 nan 0.000 0.449 329 A N 1.510 124.395 122.820 0.109 0.000 1.908 329 A HA -0.239 4.084 4.320 0.005 0.000 0.218 329 A C 2.065 179.751 177.584 0.169 0.000 1.181 329 A CA 1.800 53.937 52.037 0.167 0.000 0.627 329 A CB -0.571 18.463 19.000 0.057 0.000 0.818 329 A HN 0.238 nan 8.150 nan 0.000 0.445 330 E N -0.184 120.078 120.200 0.104 0.000 2.118 330 E HA -0.210 4.143 4.350 0.005 0.000 0.195 330 E C 2.037 178.751 176.600 0.190 0.000 0.992 330 E CA 1.448 57.941 56.400 0.154 0.000 0.804 330 E CB -0.146 29.646 29.700 0.153 0.000 0.741 330 E HN 0.617 nan 8.360 nan 0.000 0.458 331 K N -0.008 120.419 120.400 0.045 0.000 2.032 331 K HA -0.189 4.135 4.320 0.005 0.000 0.209 331 K C 1.990 178.535 176.600 -0.092 0.000 1.048 331 K CA 1.566 57.804 56.287 -0.083 0.000 0.927 331 K CB -0.261 32.066 32.500 -0.289 0.000 0.712 331 K HN 0.180 nan 8.250 nan 0.000 0.441 332 Y N 0.629 120.953 120.300 0.041 0.000 2.181 332 Y HA -0.204 4.349 4.550 0.006 0.000 0.288 332 Y C 2.492 178.415 175.900 0.039 0.000 1.146 332 Y CA 1.174 59.298 58.100 0.039 0.000 1.164 332 Y CB -0.561 37.898 38.460 -0.000 0.000 0.982 332 Y HN 0.102 nan 8.280 nan 0.000 0.515 333 A N -0.714 122.187 122.820 0.136 0.000 1.877 333 A HA -0.207 4.116 4.320 0.005 0.000 0.216 333 A C 1.865 179.228 177.584 -0.368 0.000 1.186 333 A CA 1.573 53.572 52.037 -0.064 0.000 0.620 333 A CB -1.257 17.663 19.000 -0.134 0.000 0.822 333 A HN 0.520 nan 8.150 nan 0.000 0.443 334 Y N -0.095 120.083 120.300 -0.203 0.000 2.352 334 Y HA -0.035 4.518 4.550 0.006 0.000 0.292 334 Y C 2.823 178.649 175.900 -0.124 0.000 1.136 334 Y CA 0.784 58.755 58.100 -0.215 0.000 1.227 334 Y CB -0.329 38.042 38.460 -0.147 0.000 0.991 334 Y HN 0.346 nan 8.280 nan 0.000 0.545 335 A N -0.003 122.856 122.820 0.065 0.000 1.898 335 A HA -0.170 4.153 4.320 0.005 0.000 0.216 335 A C 1.866 179.493 177.584 0.072 0.000 1.181 335 A CA 1.945 54.015 52.037 0.055 0.000 0.620 335 A CB -0.606 18.428 19.000 0.057 0.000 0.819 335 A HN 0.306 nan 8.150 nan 0.000 0.442 336 D N -0.752 119.737 120.400 0.148 0.000 2.144 336 D HA -0.138 4.505 4.640 0.005 0.000 0.199 336 D C 2.037 178.487 176.300 0.250 0.000 0.984 336 D CA 1.112 55.295 54.000 0.304 0.000 0.834 336 D CB -0.351 40.738 40.800 0.481 0.000 0.955 336 D HN 0.503 nan 8.370 nan 0.000 0.465 337 R N 0.856 121.401 120.500 0.075 0.000 2.091 337 R HA -0.147 4.196 4.340 0.005 0.000 0.238 337 R C 2.123 178.477 176.300 0.090 0.000 1.136 337 R CA 1.797 57.969 56.100 0.120 0.000 0.959 337 R CB -0.120 30.063 30.300 -0.194 0.000 0.856 337 R HN 0.208 nan 8.270 nan 0.000 0.437 338 S N -0.689 115.028 115.700 0.029 0.000 2.474 338 S HA -0.132 4.341 4.470 0.005 0.000 0.235 338 S C 1.641 176.208 174.600 -0.055 0.000 0.997 338 S CA 1.371 59.573 58.200 0.003 0.000 0.949 338 S CB 0.177 63.375 63.200 -0.003 0.000 0.766 338 S HN 0.492 nan 8.310 nan 0.000 0.517 339 E N -0.099 120.012 120.200 -0.147 0.000 2.332 339 E HA 0.197 4.551 4.350 0.005 0.000 0.202 339 E C 0.879 177.275 176.600 -0.340 0.000 0.877 339 E CA 0.327 56.520 56.400 -0.346 0.000 0.979 339 E CB -0.161 29.131 29.700 -0.680 0.000 0.969 339 E HN 0.600 nan 8.360 nan 0.000 0.495 340 Y N -0.068 120.286 120.300 0.090 0.000 2.458 340 Y HA 0.354 4.907 4.550 0.007 0.000 0.254 340 Y C 0.295 176.249 175.900 0.089 0.000 1.120 340 Y CA -0.264 57.887 58.100 0.084 0.000 1.282 340 Y CB 0.609 39.118 38.460 0.082 0.000 1.109 340 Y HN -0.017 nan 8.280 nan 0.000 0.526 341 L N 0.439 121.793 121.223 0.219 0.000 2.307 341 L HA 0.696 5.039 4.340 0.005 0.000 0.282 341 L C 0.479 177.422 176.870 0.122 0.000 1.051 341 L CA 0.112 55.051 54.840 0.166 0.000 0.804 341 L CB 0.876 43.038 42.059 0.172 0.000 1.197 341 L HN 0.301 nan 8.230 nan 0.000 0.431 342 G N 1.942 110.810 108.800 0.114 0.000 2.430 342 G HA2 0.085 4.048 3.960 0.005 0.000 0.300 342 G HA3 0.085 4.048 3.960 0.005 0.000 0.300 342 G C -1.516 173.453 174.900 0.115 0.000 1.330 342 G CA -0.628 44.533 45.100 0.102 0.000 0.813 342 G HN 0.416 nan 8.290 nan 0.000 0.487 343 D N 1.138 121.612 120.400 0.122 0.000 2.451 343 D HA 0.138 4.781 4.640 0.005 0.000 0.254 343 D C -0.574 175.855 176.300 0.214 0.000 1.204 343 D CA -1.379 52.724 54.000 0.172 0.000 0.896 343 D CB 1.635 42.548 40.800 0.189 0.000 1.136 343 D HN 0.061 nan 8.370 nan 0.000 0.499 344 P HA -0.112 nan 4.420 nan 0.000 0.225 344 P C 0.328 177.698 177.300 0.117 0.000 1.148 344 P CA 0.663 63.841 63.100 0.129 0.000 0.779 344 P CB 0.475 32.222 31.700 0.079 0.000 0.780 345 D N -1.459 119.031 120.400 0.150 0.000 2.347 345 D HA 0.018 4.661 4.640 0.005 0.000 0.213 345 D C 1.178 177.362 176.300 -0.194 0.000 0.985 345 D CA 0.748 54.745 54.000 -0.004 0.000 0.879 345 D CB -0.241 40.550 40.800 -0.014 0.000 0.919 345 D HN 0.270 nan 8.370 nan 0.000 0.526 346 F N -0.466 119.507 119.950 0.039 0.000 2.711 346 F HA 0.196 4.726 4.527 0.006 0.000 0.296 346 F C 0.626 176.453 175.800 0.045 0.000 1.096 346 F CA -0.187 57.836 58.000 0.039 0.000 1.280 346 F CB 0.960 39.984 39.000 0.040 0.000 1.060 346 F HN -0.304 nan 8.300 nan 0.000 0.608 347 V N 0.440 120.487 119.914 0.221 0.000 2.925 347 V HA 0.390 4.513 4.120 0.005 0.000 0.311 347 V C -0.971 175.201 176.094 0.131 0.000 1.104 347 V CA -1.087 61.306 62.300 0.156 0.000 0.954 347 V CB 2.180 34.097 31.823 0.156 0.000 1.022 347 V HN 0.009 nan 8.190 nan 0.000 0.427 348 K N 4.073 124.540 120.400 0.111 0.000 2.316 348 K HA 0.546 4.869 4.320 0.005 0.000 0.289 348 K C -1.089 175.588 176.600 0.127 0.000 1.070 348 K CA -0.347 56.005 56.287 0.108 0.000 0.928 348 K CB 1.095 33.641 32.500 0.075 0.000 1.039 348 K HN 0.566 nan 8.250 nan 0.000 0.480 349 V N 7.588 127.599 119.914 0.162 0.000 2.383 349 V HA 0.213 4.336 4.120 0.005 0.000 0.275 349 V C -1.712 174.470 176.094 0.146 0.000 1.036 349 V CA -1.568 60.837 62.300 0.175 0.000 0.889 349 V CB 1.227 33.169 31.823 0.198 0.000 0.985 349 V HN 0.823 nan 8.190 nan 0.000 0.459 350 P HA 0.021 nan 4.420 nan 0.000 0.225 350 P C 1.094 178.290 177.300 -0.172 0.000 1.768 350 P CA -0.246 62.753 63.100 -0.169 0.000 0.943 350 P CB -0.150 31.372 31.700 -0.297 0.000 1.936 351 W N 1.584 122.830 121.300 -0.089 0.000 2.374 351 W HA -0.174 4.487 4.660 0.002 0.000 0.288 351 W C 0.743 177.211 176.519 -0.084 0.000 1.218 351 W CA 0.565 57.855 57.345 -0.091 0.000 1.245 351 W CB -1.499 27.917 29.460 -0.074 0.000 1.126 351 W HN 0.100 nan 8.180 nan 0.000 0.545 352 Q N 1.616 120.852 119.800 -0.940 0.000 2.050 352 Q HA -0.073 4.270 4.340 0.005 0.000 0.202 352 Q C 2.832 178.625 176.000 -0.345 0.000 0.980 352 Q CA 2.858 58.184 55.803 -0.795 0.000 0.840 352 Q CB -1.015 27.130 28.738 -0.989 0.000 0.898 352 Q HN 0.320 nan 8.270 nan 0.000 0.424 353 A N 0.625 123.244 122.820 -0.335 0.000 1.877 353 A HA -0.140 4.184 4.320 0.005 0.000 0.216 353 A C 2.085 179.525 177.584 -0.240 0.000 1.186 353 A CA 1.197 53.076 52.037 -0.265 0.000 0.620 353 A CB -0.785 18.020 19.000 -0.326 0.000 0.822 353 A HN 0.335 nan 8.150 nan 0.000 0.443 354 L N -0.050 121.061 121.223 -0.187 0.000 2.191 354 L HA -0.125 4.218 4.340 0.005 0.000 0.212 354 L C 2.269 179.202 176.870 0.105 0.000 1.103 354 L CA 1.654 56.491 54.840 -0.004 0.000 0.769 354 L CB -0.544 41.515 42.059 0.001 0.000 0.908 354 L HN 0.645 nan 8.230 nan 0.000 0.438 355 T N -4.531 110.051 114.554 0.048 0.000 3.134 355 T HA 0.064 4.417 4.350 0.005 0.000 0.260 355 T C 0.656 175.376 174.700 0.033 0.000 1.027 355 T CA -0.470 61.667 62.100 0.062 0.000 0.913 355 T CB -0.404 68.527 68.868 0.105 0.000 1.046 355 T HN 0.097 nan 8.240 nan 0.000 0.553 356 N N 1.903 120.609 118.700 0.009 0.000 2.470 356 N HA 0.132 4.875 4.740 0.005 0.000 0.268 356 N C 0.812 176.306 175.510 -0.027 0.000 1.136 356 N CA -0.072 52.967 53.050 -0.019 0.000 0.961 356 N CB 1.146 39.604 38.487 -0.048 0.000 1.067 356 N HN 0.284 nan 8.380 nan 0.000 0.468 357 K N 2.674 123.062 120.400 -0.020 0.000 2.211 357 K HA -0.086 4.237 4.320 0.005 0.000 0.203 357 K C 1.639 178.200 176.600 -0.065 0.000 1.050 357 K CA 1.273 57.541 56.287 -0.031 0.000 0.945 357 K CB 0.036 32.531 32.500 -0.008 0.000 0.732 357 K HN 0.639 nan 8.250 nan 0.000 0.451 358 A N 0.706 123.496 122.820 -0.050 0.000 1.930 358 A HA -0.193 4.130 4.320 0.005 0.000 0.217 358 A C 2.018 179.464 177.584 -0.230 0.000 1.175 358 A CA 1.134 53.154 52.037 -0.028 0.000 0.627 358 A CB -0.636 18.458 19.000 0.156 0.000 0.815 358 A HN 0.397 nan 8.150 nan 0.000 0.443 359 Y N 0.867 120.711 120.300 -0.759 0.000 2.181 359 Y HA -0.068 4.485 4.550 0.005 0.000 0.288 359 Y C 2.591 178.223 175.900 -0.446 0.000 1.146 359 Y CA 0.988 58.435 58.100 -1.090 0.000 1.164 359 Y CB -0.789 37.042 38.460 -1.048 0.000 0.982 359 Y HN 0.292 nan 8.280 nan 0.000 0.515 360 A N 0.284 122.867 122.820 -0.395 0.000 1.933 360 A HA -0.221 4.102 4.320 0.005 0.000 0.218 360 A C 2.207 179.628 177.584 -0.272 0.000 1.175 360 A CA 2.031 53.855 52.037 -0.356 0.000 0.628 360 A CB -0.712 18.194 19.000 -0.157 0.000 0.814 360 A HN 0.403 nan 8.150 nan 0.000 0.444 361 K N 1.050 121.334 120.400 -0.194 0.000 2.097 361 K HA -0.121 4.202 4.320 0.005 0.000 0.206 361 K C 2.157 178.671 176.600 -0.144 0.000 1.049 361 K CA 2.044 58.247 56.287 -0.140 0.000 0.933 361 K CB -0.488 31.960 32.500 -0.087 0.000 0.717 361 K HN 0.551 nan 8.250 nan 0.000 0.442 362 S N -0.327 115.278 115.700 -0.159 0.000 2.423 362 S HA -0.069 4.404 4.470 0.005 0.000 0.231 362 S C 2.024 176.501 174.600 -0.206 0.000 1.014 362 S CA 1.051 59.189 58.200 -0.102 0.000 0.965 362 S CB -0.468 62.751 63.200 0.032 0.000 0.785 362 S HN 0.339 nan 8.310 nan 0.000 0.495 363 I N 1.880 122.228 120.570 -0.370 0.000 2.333 363 I HA 0.012 4.185 4.170 0.005 0.000 0.246 363 I C 3.060 178.984 176.117 -0.321 0.000 1.106 363 I CA 0.862 61.843 61.300 -0.532 0.000 1.411 363 I CB -0.616 36.964 38.000 -0.700 0.000 1.082 363 I HN 0.402 nan 8.210 nan 0.000 0.420 364 A N 0.560 123.285 122.820 -0.157 0.000 1.940 364 A HA -0.244 4.080 4.320 0.005 0.000 0.219 364 A C 1.852 179.458 177.584 0.035 0.000 1.176 364 A CA 1.987 54.052 52.037 0.045 0.000 0.631 364 A CB -0.573 18.404 19.000 -0.038 0.000 0.814 364 A HN 0.354 nan 8.150 nan 0.000 0.446 365 D N -0.519 119.846 120.400 -0.057 0.000 2.310 365 D HA -0.095 4.548 4.640 0.005 0.000 0.212 365 D C 1.874 178.178 176.300 0.005 0.000 0.965 365 D CA 0.959 54.941 54.000 -0.030 0.000 0.879 365 D CB -0.186 40.589 40.800 -0.041 0.000 0.921 365 D HN 0.669 nan 8.370 nan 0.000 0.510 366 Q N -0.219 119.570 119.800 -0.019 0.000 2.402 366 Q HA 0.151 4.495 4.340 0.005 0.000 0.206 366 Q C 0.643 176.695 176.000 0.087 0.000 0.919 366 Q CA 0.061 55.874 55.803 0.017 0.000 0.923 366 Q CB 0.904 29.619 28.738 -0.039 0.000 1.048 366 Q HN 0.276 nan 8.270 nan 0.000 0.515 367 I N 2.218 122.857 120.570 0.115 0.000 2.533 367 I HA -0.011 4.163 4.170 0.005 0.000 0.284 367 I C -0.026 176.165 176.117 0.124 0.000 1.109 367 I CA -0.091 61.296 61.300 0.144 0.000 1.412 367 I CB 0.403 38.496 38.000 0.156 0.000 1.396 367 I HN -0.044 nan 8.210 nan 0.000 0.543 368 D N 7.171 127.616 120.400 0.074 0.000 2.373 368 D HA 0.145 4.788 4.640 0.005 0.000 0.227 368 D C 0.741 177.046 176.300 0.007 0.000 1.091 368 D CA -0.311 53.719 54.000 0.050 0.000 0.840 368 D CB 1.465 42.287 40.800 0.037 0.000 1.060 368 D HN 0.537 nan 8.370 nan 0.000 0.502 369 I N 3.539 124.111 120.570 0.003 0.000 2.850 369 I HA -0.168 4.005 4.170 0.005 0.000 0.266 369 I C 0.615 176.689 176.117 -0.070 0.000 1.257 369 I CA 0.915 62.173 61.300 -0.070 0.000 1.465 369 I CB 0.093 38.051 38.000 -0.070 0.000 1.091 369 I HN 0.331 nan 8.210 nan 0.000 0.467 370 N N -0.037 118.644 118.700 -0.032 0.000 2.184 370 N HA 0.110 4.853 4.740 0.005 0.000 0.206 370 N C -0.183 175.312 175.510 -0.025 0.000 1.151 370 N CA -0.086 52.946 53.050 -0.030 0.000 0.878 370 N CB 0.695 39.175 38.487 -0.012 0.000 1.014 370 N HN 0.065 nan 8.380 nan 0.000 0.512 371 K N 1.312 121.700 120.400 -0.021 0.000 2.619 371 K HA 0.455 4.778 4.320 0.005 0.000 0.251 371 K C -1.491 175.100 176.600 -0.015 0.000 0.987 371 K CA -0.447 55.831 56.287 -0.016 0.000 0.844 371 K CB 1.533 34.031 32.500 -0.004 0.000 1.237 371 K HN -0.045 nan 8.250 nan 0.000 0.447 372 A N 3.606 126.409 122.820 -0.028 0.000 2.407 372 A HA 0.215 4.538 4.320 0.005 0.000 0.248 372 A C -0.461 177.109 177.584 -0.023 0.000 1.082 372 A CA -0.119 51.898 52.037 -0.032 0.000 0.785 372 A CB 0.429 19.400 19.000 -0.049 0.000 1.020 372 A HN 0.710 nan 8.150 nan 0.000 0.489 373 K N 2.760 123.146 120.400 -0.023 0.000 2.240 373 K HA 0.431 4.755 4.320 0.005 0.000 0.271 373 K C -2.744 173.821 176.600 -0.059 0.000 1.018 373 K CA -1.874 54.399 56.287 -0.023 0.000 0.874 373 K CB 0.752 33.256 32.500 0.006 0.000 1.098 373 K HN 0.357 nan 8.250 nan 0.000 0.458 374 P HA 0.013 nan 4.420 nan 0.000 0.266 374 P C -0.075 177.178 177.300 -0.077 0.000 1.195 374 P CA 0.030 63.096 63.100 -0.057 0.000 0.768 374 P CB 0.885 32.562 31.700 -0.038 0.000 0.838 375 S N 1.162 116.809 115.700 -0.088 0.000 2.419 375 S HA -0.151 4.322 4.470 0.005 0.000 0.235 375 S C 1.785 176.342 174.600 -0.071 0.000 1.019 375 S CA 1.694 59.833 58.200 -0.102 0.000 0.982 375 S CB -0.754 62.388 63.200 -0.095 0.000 0.789 375 S HN 0.678 nan 8.310 nan 0.000 0.490 376 S N 1.519 117.189 115.700 -0.050 0.000 2.474 376 S HA -0.028 4.445 4.470 0.005 0.000 0.235 376 S C 1.151 175.739 174.600 -0.021 0.000 0.997 376 S CA 0.608 58.789 58.200 -0.032 0.000 0.949 376 S CB -0.291 62.894 63.200 -0.025 0.000 0.766 376 S HN 0.596 nan 8.310 nan 0.000 0.517 377 E N 0.251 120.435 120.200 -0.026 0.000 2.476 377 E HA 0.347 4.700 4.350 0.005 0.000 0.196 377 E C -0.395 176.205 176.600 0.001 0.000 1.029 377 E CA -0.067 56.330 56.400 -0.005 0.000 0.896 377 E CB 0.319 30.020 29.700 0.002 0.000 1.012 377 E HN 0.572 nan 8.360 nan 0.000 0.475 378 I N 1.941 122.489 120.570 -0.037 0.000 2.406 378 I HA 0.322 4.495 4.170 0.005 0.000 0.290 378 I C -0.006 176.110 176.117 -0.002 0.000 0.999 378 I CA -0.790 60.483 61.300 -0.046 0.000 1.124 378 I CB 1.076 38.932 38.000 -0.239 0.000 1.289 378 I HN -0.162 nan 8.210 nan 0.000 0.441 379 R N 5.026 125.566 120.500 0.066 0.000 2.912 379 R HA 0.606 4.949 4.340 0.005 0.000 0.262 379 R C -2.632 173.748 176.300 0.132 0.000 1.057 379 R CA -2.400 53.743 56.100 0.072 0.000 0.981 379 R CB 0.563 30.905 30.300 0.070 0.000 1.201 379 R HN 0.209 nan 8.270 nan 0.000 0.484 380 P HA 0.056 nan 4.420 nan 0.000 0.266 380 P C 0.048 177.526 177.300 0.298 0.000 1.195 380 P CA 0.247 63.457 63.100 0.183 0.000 0.768 380 P CB 0.393 32.087 31.700 -0.010 0.000 0.838 381 G N 2.239 111.301 108.800 0.437 0.000 2.594 381 G HA2 0.146 4.109 3.960 0.005 0.000 0.243 381 G HA3 0.146 4.109 3.960 0.005 0.000 0.243 381 G C -0.591 174.491 174.900 0.303 0.000 1.229 381 G CA -0.598 44.754 45.100 0.420 0.000 0.843 381 G HN 0.379 nan 8.290 nan 0.000 0.578 382 K N 1.470 122.010 120.400 0.233 0.000 2.263 382 K HA 0.223 4.546 4.320 0.005 0.000 0.282 382 K C 0.815 177.444 176.600 0.047 0.000 1.089 382 K CA -0.256 56.113 56.287 0.136 0.000 0.907 382 K CB 1.241 33.811 32.500 0.116 0.000 1.148 382 K HN 0.315 nan 8.250 nan 0.000 0.470 383 L N 2.020 123.193 121.223 -0.084 0.000 2.509 383 L HA 0.007 4.350 4.340 0.005 0.000 0.222 383 L C 2.214 179.001 176.870 -0.137 0.000 1.123 383 L CA 0.185 54.908 54.840 -0.195 0.000 0.856 383 L CB -0.329 41.474 42.059 -0.426 0.000 0.985 383 L HN 0.725 nan 8.230 nan 0.000 0.456 384 A N 2.028 124.777 122.820 -0.119 0.000 1.896 384 A HA -0.186 4.137 4.320 0.005 0.000 0.220 384 A C 0.013 177.469 177.584 -0.213 0.000 1.206 384 A CA 2.171 54.127 52.037 -0.134 0.000 0.647 384 A CB -1.959 16.986 19.000 -0.093 0.000 0.828 384 A HN 0.337 nan 8.150 nan 0.000 0.455 385 P HA -0.060 nan 4.420 nan 0.000 0.239 385 P C -0.215 176.649 177.300 -0.726 0.000 1.184 385 P CA 0.902 63.676 63.100 -0.543 0.000 0.760 385 P CB -0.188 31.117 31.700 -0.658 0.000 0.884 386 Y N -0.010 120.214 120.300 -0.127 0.000 2.557 386 Y HA 0.247 4.800 4.550 0.004 0.000 0.247 386 Y C 1.202 176.996 175.900 -0.177 0.000 1.164 386 Y CA -0.727 57.288 58.100 -0.141 0.000 1.218 386 Y CB 0.388 38.740 38.460 -0.180 0.000 1.210 386 Y HN 0.123 nan 8.280 nan 0.000 0.529 387 E N 0.000 120.141 120.200 -0.098 0.000 2.725 387 E HA 0.000 4.353 4.350 0.005 0.000 0.291 387 E CA 0.000 56.322 56.400 -0.131 0.000 0.976 387 E CB 0.000 29.599 29.700 -0.168 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440