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 3m9d_1_L DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.593 174.600 -0.011 0.000 1.055 52 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 52 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 53 A N 2.152 124.972 122.820 -0.000 0.000 1.861 53 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 53 A C 1.960 179.550 177.584 0.010 0.000 1.199 53 A CA 1.127 53.152 52.037 -0.021 0.000 0.613 53 A CB -0.558 18.452 19.000 0.017 0.000 0.846 53 A HN 0.341 nan 8.150 nan 0.000 0.446 54 R N 0.516 121.079 120.500 0.105 0.000 2.190 54 R HA -0.297 4.043 4.340 -0.000 0.000 0.255 54 R C 1.448 177.802 176.300 0.091 0.000 1.143 54 R CA 2.694 58.885 56.100 0.151 0.000 0.965 54 R CB -1.050 29.299 30.300 0.082 0.000 0.889 54 R HN 0.550 nan 8.270 nan 0.000 0.448 55 D N -0.363 120.054 120.400 0.027 0.000 2.116 55 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 55 D C 1.967 178.257 176.300 -0.017 0.000 0.998 55 D CA 1.888 55.892 54.000 0.007 0.000 0.836 55 D CB -0.139 40.657 40.800 -0.005 0.000 0.951 55 D HN 0.290 nan 8.370 nan 0.000 0.449 56 I N 0.383 120.905 120.570 -0.081 0.000 2.113 56 I HA -0.275 3.895 4.170 -0.000 0.000 0.238 56 I C 2.238 178.300 176.117 -0.092 0.000 1.070 56 I CA 1.220 62.449 61.300 -0.119 0.000 1.332 56 I CB -0.463 37.422 38.000 -0.192 0.000 1.044 56 I HN 0.167 nan 8.210 nan 0.000 0.402 57 H N 0.336 119.406 119.070 -0.000 0.000 2.297 57 H HA -0.339 4.217 4.556 -0.000 0.000 0.289 57 H C 2.213 177.541 175.328 -0.000 0.000 1.105 57 H CA 2.278 58.326 56.048 -0.000 0.000 1.219 57 H CB -0.803 28.959 29.762 -0.000 0.000 1.351 57 H HN 0.457 nan 8.280 nan 0.000 0.481 58 Q N 0.393 120.275 119.800 0.137 0.000 2.217 58 Q HA -0.162 4.178 4.340 -0.000 0.000 0.209 58 Q C 2.292 178.319 176.000 0.045 0.000 0.988 58 Q CA 1.552 57.399 55.803 0.073 0.000 0.878 58 Q CB -0.036 28.732 28.738 0.050 0.000 0.909 58 Q HN 0.421 nan 8.270 nan 0.000 0.424 59 L N -0.663 120.580 121.223 0.034 0.000 2.116 59 L HA -0.036 4.304 4.340 -0.000 0.000 0.200 59 L C 2.252 179.137 176.870 0.024 0.000 1.084 59 L CA 0.963 55.815 54.840 0.019 0.000 0.766 59 L CB -0.425 41.636 42.059 0.004 0.000 0.930 59 L HN 0.123 nan 8.230 nan 0.000 0.453 60 E N 0.182 120.398 120.200 0.027 0.000 2.253 60 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 60 E C 2.033 178.659 176.600 0.044 0.000 1.014 60 E CA 1.296 57.718 56.400 0.035 0.000 0.823 60 E CB -0.060 29.669 29.700 0.049 0.000 0.736 60 E HN 0.519 nan 8.360 nan 0.000 0.478 61 A N 0.266 123.118 122.820 0.053 0.000 1.943 61 A HA -0.009 4.311 4.320 -0.000 0.000 0.213 61 A C 1.981 179.579 177.584 0.025 0.000 1.181 61 A CA 0.437 52.498 52.037 0.040 0.000 0.653 61 A CB -0.019 19.007 19.000 0.043 0.000 0.833 61 A HN 0.021 nan 8.150 nan 0.000 0.451 62 R N -0.325 120.188 120.500 0.023 0.000 2.075 62 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 62 R C 1.930 178.237 176.300 0.013 0.000 1.126 62 R CA 1.405 57.514 56.100 0.015 0.000 0.963 62 R CB -0.413 29.895 30.300 0.013 0.000 0.858 62 R HN 0.568 nan 8.270 nan 0.000 0.435 63 I N 0.975 121.553 120.570 0.014 0.000 2.058 63 I HA -0.323 3.847 4.170 -0.000 0.000 0.235 63 I C 1.701 177.824 176.117 0.011 0.000 1.053 63 I CA 1.537 62.844 61.300 0.011 0.000 1.313 63 I CB -0.444 37.562 38.000 0.010 0.000 1.039 63 I HN 0.092 nan 8.210 nan 0.000 0.396 64 D N 0.050 120.458 120.400 0.014 0.000 2.280 64 D HA -0.182 4.458 4.640 -0.000 0.000 0.206 64 D C 2.081 178.387 176.300 0.010 0.000 0.988 64 D CA 1.209 55.216 54.000 0.013 0.000 0.886 64 D CB -0.111 40.699 40.800 0.017 0.000 0.914 64 D HN 0.124 nan 8.370 nan 0.000 0.473 65 S N -1.424 114.282 115.700 0.010 0.000 2.540 65 S HA 0.205 4.675 4.470 -0.000 0.000 0.218 65 S C 1.539 176.142 174.600 0.006 0.000 0.977 65 S CA -0.261 57.944 58.200 0.007 0.000 0.918 65 S CB 0.266 63.470 63.200 0.007 0.000 0.806 65 S HN 0.105 nan 8.310 nan 0.000 0.496 66 L N 0.392 121.619 121.223 0.006 0.000 2.408 66 L HA 0.365 4.705 4.340 -0.000 0.000 0.215 66 L C 2.595 179.468 176.870 0.004 0.000 1.081 66 L CA 0.778 55.621 54.840 0.005 0.000 0.840 66 L CB -0.432 41.630 42.059 0.005 0.000 1.002 66 L HN 0.295 nan 8.230 nan 0.000 0.468 67 A N 0.671 123.494 122.820 0.005 0.000 1.849 67 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 67 A C 2.387 179.973 177.584 0.004 0.000 1.202 67 A CA 2.208 54.247 52.037 0.004 0.000 0.629 67 A CB -0.978 18.026 19.000 0.005 0.000 0.834 67 A HN 0.354 nan 8.150 nan 0.000 0.447 68 A N -1.425 121.397 122.820 0.004 0.000 2.119 68 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 68 A C 2.174 179.760 177.584 0.003 0.000 1.153 68 A CA 1.313 53.352 52.037 0.003 0.000 0.692 68 A CB -0.448 18.554 19.000 0.003 0.000 0.799 68 A HN 0.544 nan 8.150 nan 0.000 0.458 69 R N -0.118 120.384 120.500 0.003 0.000 2.062 69 R HA -0.152 4.188 4.340 -0.000 0.000 0.229 69 R C 2.117 178.418 176.300 0.002 0.000 1.128 69 R CA 1.479 57.580 56.100 0.002 0.000 0.960 69 R CB -0.402 29.899 30.300 0.002 0.000 0.855 69 R HN 0.652 nan 8.270 nan 0.000 0.432 70 N N 0.012 118.713 118.700 0.002 0.000 2.027 70 N HA -0.259 4.481 4.740 -0.000 0.000 0.200 70 N C 1.734 177.245 175.510 0.002 0.000 1.042 70 N CA 2.535 55.587 53.050 0.002 0.000 0.871 70 N CB -0.411 38.077 38.487 0.002 0.000 1.063 70 N HN 0.042 nan 8.380 nan 0.000 0.438 71 S N -0.454 115.247 115.700 0.002 0.000 2.383 71 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 71 S C 1.800 176.401 174.600 0.001 0.000 1.030 71 S CA 1.347 59.548 58.200 0.002 0.000 1.002 71 S CB -0.384 62.817 63.200 0.002 0.000 0.829 71 S HN 0.410 nan 8.310 nan 0.000 0.467 72 K N 0.255 120.655 120.400 0.001 0.000 2.025 72 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 72 K C 2.088 178.688 176.600 0.001 0.000 1.049 72 K CA 1.284 57.571 56.287 0.001 0.000 0.933 72 K CB -0.251 32.249 32.500 0.001 0.000 0.714 72 K HN 0.373 nan 8.250 nan 0.000 0.438 73 L N 0.732 121.956 121.223 0.001 0.000 2.083 73 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 73 L C 2.634 179.504 176.870 0.001 0.000 1.083 73 L CA 0.647 55.487 54.840 0.001 0.000 0.752 73 L CB -0.342 41.718 42.059 0.001 0.000 0.899 73 L HN 0.275 nan 8.230 nan 0.000 0.433 74 M N -0.201 119.399 119.600 0.001 0.000 2.605 74 M HA -0.321 4.159 4.480 -0.000 0.000 0.269 74 M C 2.300 178.601 176.300 0.001 0.000 1.064 74 M CA 1.974 57.275 55.300 0.001 0.000 1.078 74 M CB -1.150 31.450 32.600 0.001 0.000 1.234 74 M HN 0.292 nan 8.290 nan 0.000 0.483 75 E N -0.252 119.948 120.200 0.001 0.000 2.049 75 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 75 E C 1.566 178.167 176.600 0.000 0.000 1.007 75 E CA 2.422 58.822 56.400 0.000 0.000 0.809 75 E CB -0.065 29.635 29.700 0.001 0.000 0.749 75 E HN 0.680 nan 8.360 nan 0.000 0.450 76 T N -0.064 114.490 114.554 0.000 0.000 3.025 76 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 76 T C 1.712 176.412 174.700 0.000 0.000 1.126 76 T CA 0.661 62.761 62.100 0.000 0.000 1.105 76 T CB 0.108 68.976 68.868 0.000 0.000 0.884 76 T HN 0.137 nan 8.240 nan 0.000 0.522 77 L N 0.199 121.422 121.223 0.000 0.000 2.425 77 L HA 0.358 4.698 4.340 -0.000 0.000 0.215 77 L C 2.232 179.102 176.870 0.000 0.000 1.065 77 L CA 1.078 55.918 54.840 0.000 0.000 0.842 77 L CB -0.521 41.538 42.059 0.000 0.000 1.033 77 L HN 0.213 nan 8.230 nan 0.000 0.474 78 K N 0.552 120.952 120.400 0.000 0.000 1.991 78 K HA -0.268 4.052 4.320 -0.000 0.000 0.212 78 K C 1.763 178.363 176.600 0.000 0.000 1.049 78 K CA 1.833 58.120 56.287 0.000 0.000 0.932 78 K CB -0.300 32.200 32.500 0.000 0.000 0.717 78 K HN 0.278 nan 8.250 nan 0.000 0.441 79 E N -0.066 120.134 120.200 0.000 0.000 2.396 79 E HA -0.174 4.176 4.350 -0.000 0.000 0.200 79 E C 1.399 177.999 176.600 -0.000 0.000 1.023 79 E CA 0.823 57.223 56.400 0.000 0.000 0.857 79 E CB 0.027 29.727 29.700 0.000 0.000 0.775 79 E HN 0.485 nan 8.360 nan 0.000 0.525 80 A N 0.637 123.457 122.820 -0.000 0.000 1.975 80 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 80 A C 2.092 179.676 177.584 -0.000 0.000 1.170 80 A CA 0.438 52.475 52.037 -0.000 0.000 0.656 80 A CB -0.112 18.888 19.000 -0.000 0.000 0.821 80 A HN 0.110 nan 8.150 nan 0.000 0.449 81 R N 0.005 120.504 120.500 -0.000 0.000 2.075 81 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 81 R C 2.509 178.809 176.300 -0.000 0.000 1.126 81 R CA 1.553 57.653 56.100 -0.000 0.000 0.963 81 R CB -0.352 29.948 30.300 -0.000 0.000 0.858 81 R HN 0.854 nan 8.270 nan 0.000 0.435 82 Q N 0.791 120.591 119.800 -0.000 0.000 2.291 82 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 82 Q C 1.386 177.386 176.000 -0.000 0.000 0.976 82 Q CA 1.481 57.284 55.803 -0.000 0.000 0.875 82 Q CB 0.081 28.819 28.738 -0.000 0.000 0.927 82 Q HN 0.482 nan 8.270 nan 0.000 0.450 83 Q N -0.289 119.510 119.800 -0.000 0.000 2.349 83 Q HA 0.119 4.459 4.340 -0.000 0.000 0.209 83 Q C 1.811 177.811 176.000 -0.000 0.000 0.920 83 Q CA 0.154 55.957 55.803 -0.000 0.000 0.901 83 Q CB 0.315 29.053 28.738 -0.000 0.000 1.021 83 Q HN 0.300 nan 8.270 nan 0.000 0.519 84 L N 1.049 122.272 121.223 -0.000 0.000 2.591 84 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 84 L C 1.207 178.077 176.870 -0.000 0.000 1.133 84 L CA 0.635 55.475 54.840 -0.000 0.000 0.880 84 L CB -0.058 42.001 42.059 -0.000 0.000 1.033 84 L HN 0.284 nan 8.230 nan 0.000 0.450 85 L N -0.640 120.583 121.223 -0.000 0.000 2.488 85 L HA 0.162 4.502 4.340 -0.000 0.000 0.186 85 L C 2.492 179.362 176.870 -0.000 0.000 1.124 85 L CA 1.213 56.053 54.840 -0.000 0.000 0.838 85 L CB -0.940 41.119 42.059 -0.000 0.000 1.107 85 L HN 0.191 nan 8.230 nan 0.000 0.494 86 A N 0.033 122.853 122.820 -0.000 0.000 2.076 86 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 86 A C 2.067 179.651 177.584 -0.000 0.000 1.160 86 A CA 1.210 53.247 52.037 -0.000 0.000 0.653 86 A CB -0.550 18.450 19.000 -0.000 0.000 0.801 86 A HN 0.395 nan 8.150 nan 0.000 0.455 87 L N -0.525 120.697 121.223 -0.000 0.000 2.095 87 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 87 L C 2.395 179.264 176.870 -0.000 0.000 1.080 87 L CA 2.124 56.964 54.840 -0.000 0.000 0.759 87 L CB -0.933 41.126 42.059 -0.001 0.000 0.914 87 L HN 0.559 nan 8.230 nan 0.000 0.439 88 R N 0.555 121.055 120.500 -0.000 0.000 2.088 88 R HA -0.249 4.091 4.340 -0.000 0.000 0.232 88 R C 2.245 178.545 176.300 -0.000 0.000 1.136 88 R CA 2.133 58.233 56.100 -0.000 0.000 0.926 88 R CB -0.456 29.843 30.300 -0.000 0.000 0.837 88 R HN 0.572 nan 8.270 nan 0.000 0.429 89 E N 0.498 120.698 120.200 -0.000 0.000 2.233 89 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 89 E C 1.081 177.681 176.600 0.000 0.000 1.004 89 E CA 1.801 58.201 56.400 -0.000 0.000 0.819 89 E CB -0.196 29.504 29.700 0.000 0.000 0.738 89 E HN 0.573 nan 8.360 nan 0.000 0.478 90 E N -0.046 120.154 120.200 0.000 0.000 2.511 90 E HA -0.020 4.330 4.350 -0.000 0.000 0.196 90 E C 1.365 177.965 176.600 -0.000 0.000 1.066 90 E CA 0.401 56.801 56.400 0.000 0.000 0.871 90 E CB 0.671 30.371 29.700 -0.000 0.000 0.863 90 E HN 0.210 nan 8.360 nan 0.000 0.520 91 V N 0.588 120.502 119.914 -0.000 0.000 3.645 91 V HA -0.031 4.089 4.120 -0.000 0.000 0.275 91 V C 1.194 177.287 176.094 -0.000 0.000 1.356 91 V CA 0.465 62.765 62.300 -0.000 0.000 1.051 91 V CB 0.461 32.284 31.823 -0.001 0.000 0.828 91 V HN 0.095 nan 8.190 nan 0.000 0.441 92 D N 0.474 120.874 120.400 0.000 0.000 2.289 92 D HA -0.052 4.588 4.640 -0.000 0.000 0.207 92 D C 2.153 178.453 176.300 0.001 0.000 0.966 92 D CA 0.593 54.593 54.000 0.000 0.000 0.868 92 D CB 0.267 41.067 40.800 0.000 0.000 0.943 92 D HN 0.311 nan 8.370 nan 0.000 0.514 93 R N 0.528 121.029 120.500 0.001 0.000 2.127 93 R HA 0.077 4.417 4.340 -0.000 0.000 0.217 93 R C 1.829 178.130 176.300 0.002 0.000 1.074 93 R CA 0.314 56.415 56.100 0.002 0.000 0.991 93 R CB 0.049 30.350 30.300 0.002 0.000 0.895 93 R HN 0.104 nan 8.270 nan 0.000 0.450 94 L N -0.136 121.088 121.223 0.001 0.000 2.627 94 L HA 0.172 4.512 4.340 -0.000 0.000 0.233 94 L C 1.741 178.611 176.870 0.001 0.000 1.144 94 L CA 0.329 55.170 54.840 0.000 0.000 0.892 94 L CB 0.307 42.365 42.059 -0.000 0.000 1.039 94 L HN 0.348 nan 8.230 nan 0.000 0.442 95 G N -0.115 108.685 108.800 0.001 0.000 2.641 95 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.207 95 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.207 95 G C 0.611 175.511 174.900 0.001 0.000 1.137 95 G CA -0.248 44.852 45.100 0.001 0.000 0.824 95 G HN 0.482 nan 8.290 nan 0.000 0.547 96 Q N 1.825 121.627 119.800 0.002 0.000 2.274 96 Q HA 0.374 4.714 4.340 -0.000 0.000 0.280 96 Q C -2.436 173.567 176.000 0.005 0.000 1.047 96 Q CA -1.556 54.249 55.803 0.003 0.000 0.907 96 Q CB 0.211 28.951 28.738 0.004 0.000 1.171 96 Q HN 0.021 nan 8.270 nan 0.000 0.381 97 P HA -0.056 nan 4.420 nan 0.000 0.268 97 P C -2.207 175.100 177.300 0.011 0.000 1.189 97 P CA -0.427 62.677 63.100 0.007 0.000 0.771 97 P CB -0.266 31.438 31.700 0.007 0.000 0.822 98 P HA 0.228 nan 4.420 nan 0.000 0.280 98 P C -0.884 176.435 177.300 0.031 0.000 1.272 98 P CA -0.400 62.711 63.100 0.018 0.000 0.819 98 P CB 0.860 32.566 31.700 0.010 0.000 1.122 99 S N -1.037 114.693 115.700 0.049 0.000 2.654 99 S HA 0.712 5.182 4.470 -0.000 0.000 0.283 99 S C 0.313 174.986 174.600 0.122 0.000 1.180 99 S CA -0.559 57.694 58.200 0.089 0.000 1.021 99 S CB 1.376 64.657 63.200 0.135 0.000 1.018 99 S HN 0.730 nan 8.310 nan 0.000 0.532 100 G N 0.286 109.177 108.800 0.150 0.000 2.513 100 G HA2 0.622 4.582 3.960 -0.000 0.000 0.317 100 G HA3 0.622 4.582 3.960 -0.000 0.000 0.317 100 G C -1.658 173.412 174.900 0.284 0.000 1.277 100 G CA -0.544 44.662 45.100 0.177 0.000 0.955 100 G HN 0.624 nan 8.290 nan 0.000 0.484 101 Y N 0.173 120.479 120.300 0.009 0.000 2.446 101 Y HA 0.688 5.238 4.550 -0.000 0.000 0.338 101 Y C 0.816 176.735 175.900 0.032 0.000 1.055 101 Y CA -0.414 57.694 58.100 0.015 0.000 1.101 101 Y CB 2.907 41.375 38.460 0.014 0.000 1.221 101 Y HN 0.852 nan 8.280 nan 0.000 0.460 102 G N 0.542 109.423 108.800 0.135 0.000 2.608 102 G HA2 0.518 4.478 3.960 -0.000 0.000 0.291 102 G HA3 0.518 4.478 3.960 -0.000 0.000 0.291 102 G C -2.157 172.803 174.900 0.100 0.000 1.425 102 G CA -0.754 44.427 45.100 0.135 0.000 0.787 102 G HN 0.434 nan 8.290 nan 0.000 0.484 103 V N 0.280 120.277 119.914 0.138 0.000 2.532 103 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 103 V C 0.003 176.079 176.094 -0.030 0.000 1.041 103 V CA -0.805 61.533 62.300 0.064 0.000 0.926 103 V CB 1.475 33.356 31.823 0.098 0.000 0.992 103 V HN 0.808 nan 8.190 nan 0.000 0.457 104 L N 3.687 124.810 121.223 -0.168 0.000 2.292 104 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 104 L C 0.199 176.791 176.870 -0.463 0.000 1.065 104 L CA 0.471 55.173 54.840 -0.230 0.000 0.806 104 L CB 0.921 42.856 42.059 -0.205 0.000 1.175 104 L HN 0.523 nan 8.230 nan 0.000 0.431 105 L N 4.690 125.722 121.223 -0.318 0.000 2.255 105 L HA 0.601 4.941 4.340 -0.000 0.000 0.196 105 L C 0.757 177.412 176.870 -0.357 0.000 1.202 105 L CA 1.371 55.972 54.840 -0.399 0.000 0.819 105 L CB -0.725 41.239 42.059 -0.158 0.000 1.006 105 L HN 0.815 nan 8.230 nan 0.000 0.480 106 A N -1.761 120.914 122.820 -0.241 0.000 2.430 106 A HA 0.665 4.985 4.320 -0.000 0.000 0.300 106 A C -0.727 176.800 177.584 -0.095 0.000 1.124 106 A CA -0.463 51.454 52.037 -0.200 0.000 0.766 106 A CB 0.609 19.464 19.000 -0.242 0.000 1.328 106 A HN 0.211 nan 8.150 nan 0.000 0.424 107 T N 1.459 115.958 114.554 -0.092 0.000 2.884 107 T HA 0.378 4.728 4.350 -0.000 0.000 0.298 107 T C 0.002 174.669 174.700 -0.055 0.000 0.998 107 T CA 0.147 62.218 62.100 -0.049 0.000 1.124 107 T CB 0.149 68.987 68.868 -0.051 0.000 0.931 107 T HN 0.560 nan 8.240 nan 0.000 0.531 108 H N 1.409 120.466 119.070 -0.023 0.000 2.630 108 H HA 0.183 4.739 4.556 -0.000 0.000 0.343 108 H C 0.724 176.048 175.328 -0.007 0.000 1.232 108 H CA -0.560 55.483 56.048 -0.008 0.000 1.294 108 H CB 1.764 31.524 29.762 -0.003 0.000 1.746 108 H HN 0.770 nan 8.280 nan 0.000 0.593 109 D N -0.495 119.992 120.400 0.146 0.000 2.234 109 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 109 D C 0.175 176.516 176.300 0.069 0.000 0.962 109 D CA 0.547 54.594 54.000 0.079 0.000 0.855 109 D CB 0.055 40.897 40.800 0.070 0.000 0.951 109 D HN 0.366 nan 8.370 nan 0.000 0.500 110 D N -0.017 120.433 120.400 0.083 0.000 2.181 110 D HA 0.049 4.689 4.640 -0.000 0.000 0.262 110 D C 0.335 176.654 176.300 0.032 0.000 1.222 110 D CA 0.228 54.253 54.000 0.042 0.000 0.993 110 D CB 0.160 40.973 40.800 0.023 0.000 1.160 110 D HN -0.123 nan 8.370 nan 0.000 0.528 111 D N -1.057 119.353 120.400 0.015 0.000 2.336 111 D HA 0.085 4.725 4.640 -0.000 0.000 0.228 111 D C -0.368 175.935 176.300 0.005 0.000 1.120 111 D CA 0.120 54.124 54.000 0.007 0.000 0.839 111 D CB -0.322 40.477 40.800 -0.001 0.000 0.932 111 D HN 0.227 nan 8.370 nan 0.000 0.509 112 T N -1.386 113.176 114.554 0.014 0.000 2.845 112 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 112 T C 0.141 174.862 174.700 0.034 0.000 0.980 112 T CA -0.757 61.345 62.100 0.003 0.000 1.071 112 T CB 1.731 70.577 68.868 -0.037 0.000 0.941 112 T HN -0.107 nan 8.240 nan 0.000 0.487 113 V N -0.610 119.312 119.914 0.013 0.000 2.841 113 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 113 V C -1.142 174.958 176.094 0.010 0.000 1.090 113 V CA -1.291 61.022 62.300 0.023 0.000 0.930 113 V CB 1.923 33.742 31.823 -0.007 0.000 1.014 113 V HN 0.781 nan 8.190 nan 0.000 0.425 114 D N 2.952 123.368 120.400 0.027 0.000 2.325 114 D HA 0.541 5.181 4.640 -0.000 0.000 0.251 114 D C 0.132 176.426 176.300 -0.009 0.000 1.196 114 D CA 0.363 54.377 54.000 0.023 0.000 0.866 114 D CB 1.475 42.309 40.800 0.056 0.000 1.101 114 D HN 0.945 nan 8.370 nan 0.000 0.476 115 V N -0.277 119.643 119.914 0.009 0.000 3.102 115 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 115 V C -0.702 175.457 176.094 0.108 0.000 1.135 115 V CA -1.116 61.202 62.300 0.031 0.000 1.022 115 V CB 1.819 33.644 31.823 0.004 0.000 1.056 115 V HN 0.216 nan 8.190 nan 0.000 0.436 116 F N 0.874 120.811 119.950 -0.021 0.000 2.397 116 F HA 0.793 5.320 4.527 -0.000 0.000 0.331 116 F C 0.824 176.636 175.800 0.020 0.000 1.090 116 F CA 0.995 59.005 58.000 0.017 0.000 1.065 116 F CB 2.274 41.297 39.000 0.039 0.000 1.184 116 F HN 1.022 nan 8.300 nan 0.000 0.499 117 T N 0.125 114.688 114.554 0.015 0.000 2.385 117 T HA 0.166 4.516 4.350 -0.000 0.000 0.173 117 T C -0.677 174.044 174.700 0.035 0.000 0.742 117 T CA -0.226 61.912 62.100 0.064 0.000 1.258 117 T CB 0.023 68.906 68.868 0.025 0.000 2.426 117 T HN 0.305 nan 8.240 nan 0.000 0.405 118 S N 1.502 117.196 115.700 -0.009 0.000 2.507 118 S HA 0.378 4.848 4.470 -0.000 0.000 0.299 118 S C 1.473 176.032 174.600 -0.068 0.000 1.214 118 S CA 0.651 58.846 58.200 -0.010 0.000 1.137 118 S CB -0.201 62.989 63.200 -0.015 0.000 1.009 118 S HN 1.128 nan 8.310 nan 0.000 0.512 119 G N 3.672 112.463 108.800 -0.015 0.000 2.445 119 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.257 119 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.257 119 G C 0.427 175.128 174.900 -0.332 0.000 0.998 119 G CA 1.545 46.624 45.100 -0.036 0.000 0.656 119 G HN 0.765 nan 8.290 nan 0.000 0.580 120 R N -0.782 119.388 120.500 -0.550 0.000 3.151 120 R HA 0.801 5.141 4.340 -0.000 0.000 0.231 120 R C -0.469 175.270 176.300 -0.936 0.000 1.511 120 R CA -0.809 54.897 56.100 -0.657 0.000 1.047 120 R CB 0.944 31.079 30.300 -0.274 0.000 1.565 120 R HN 0.119 nan 8.270 nan 0.000 0.513 121 K N 0.943 121.067 120.400 -0.459 0.000 2.358 121 K HA 0.427 4.747 4.320 -0.000 0.000 0.260 121 K C -1.296 175.235 176.600 -0.115 0.000 0.956 121 K CA -0.381 55.770 56.287 -0.227 0.000 0.834 121 K CB 1.268 33.761 32.500 -0.012 0.000 1.102 121 K HN 0.577 nan 8.250 nan 0.000 0.431 122 M N 2.671 122.225 119.600 -0.077 0.000 2.550 122 M HA 0.479 4.959 4.480 -0.000 0.000 0.292 122 M C -0.679 175.607 176.300 -0.023 0.000 1.221 122 M CA -0.868 54.404 55.300 -0.047 0.000 0.873 122 M CB 2.622 35.187 32.600 -0.058 0.000 1.727 122 M HN 0.342 nan 8.290 nan 0.000 0.459 123 R N 2.226 122.712 120.500 -0.024 0.000 2.474 123 R HA 0.893 5.233 4.340 -0.000 0.000 0.295 123 R C -1.208 175.075 176.300 -0.028 0.000 0.980 123 R CA -0.597 55.488 56.100 -0.025 0.000 0.934 123 R CB 1.449 31.724 30.300 -0.041 0.000 1.101 123 R HN 0.759 nan 8.270 nan 0.000 0.469 124 L N -1.858 119.350 121.223 -0.025 0.000 2.600 124 L HA 0.640 4.980 4.340 -0.000 0.000 0.257 124 L C -0.489 176.368 176.870 -0.022 0.000 1.048 124 L CA -1.182 53.644 54.840 -0.024 0.000 0.869 124 L CB 1.972 44.018 42.059 -0.022 0.000 1.482 124 L HN 0.538 nan 8.230 nan 0.000 0.408 125 T N -1.823 112.719 114.554 -0.020 0.000 2.849 125 T HA 0.497 4.847 4.350 -0.000 0.000 0.284 125 T C -0.166 174.523 174.700 -0.019 0.000 1.004 125 T CA -0.441 61.648 62.100 -0.018 0.000 1.021 125 T CB 1.315 70.174 68.868 -0.016 0.000 1.013 125 T HN 0.638 nan 8.240 nan 0.000 0.527 126 C N 1.480 120.770 119.300 -0.017 0.000 2.382 126 C HA 0.659 5.119 4.460 -0.000 0.000 0.327 126 C C 1.006 175.985 174.990 -0.018 0.000 1.250 126 C CA -0.561 58.445 59.018 -0.020 0.000 1.707 126 C CB 1.267 28.995 27.740 -0.020 0.000 2.272 126 C HN 1.044 nan 8.230 nan 0.000 0.506 127 S N 3.566 119.253 115.700 -0.021 0.000 2.549 127 S HA 0.094 4.564 4.470 -0.000 0.000 0.286 127 S C -1.102 173.489 174.600 -0.016 0.000 1.314 127 S CA -0.561 57.628 58.200 -0.018 0.000 1.062 127 S CB 0.656 63.843 63.200 -0.020 0.000 0.865 127 S HN 0.619 nan 8.310 nan 0.000 0.498 128 P HA -0.215 nan 4.420 nan 0.000 0.226 128 P C 0.618 177.910 177.300 -0.013 0.000 1.154 128 P CA 1.463 64.556 63.100 -0.012 0.000 0.918 128 P CB -0.216 31.478 31.700 -0.010 0.000 0.790 129 N N -0.287 118.404 118.700 -0.015 0.000 2.484 129 N HA 0.077 4.817 4.740 -0.000 0.000 0.245 129 N C -0.116 175.381 175.510 -0.021 0.000 1.184 129 N CA -0.021 53.020 53.050 -0.017 0.000 0.884 129 N CB -0.768 37.710 38.487 -0.015 0.000 1.182 129 N HN 0.173 nan 8.380 nan 0.000 0.493 130 I N -3.454 117.102 120.570 -0.023 0.000 2.969 130 I HA 0.366 4.536 4.170 -0.000 0.000 0.307 130 I C -1.028 175.074 176.117 -0.025 0.000 1.149 130 I CA -1.507 59.776 61.300 -0.028 0.000 1.008 130 I CB 0.862 38.840 38.000 -0.036 0.000 1.232 130 I HN -0.268 nan 8.210 nan 0.000 0.435 131 D N 3.597 123.981 120.400 -0.027 0.000 2.518 131 D HA 0.105 4.745 4.640 -0.000 0.000 0.270 131 D C 1.477 177.765 176.300 -0.020 0.000 1.338 131 D CA 0.772 54.759 54.000 -0.023 0.000 0.983 131 D CB 0.319 41.103 40.800 -0.026 0.000 1.126 131 D HN 0.872 nan 8.370 nan 0.000 0.543 132 A N 3.175 125.987 122.820 -0.014 0.000 1.935 132 A HA -0.229 4.091 4.320 -0.000 0.000 0.224 132 A C 1.922 179.500 177.584 -0.010 0.000 1.324 132 A CA 3.133 55.164 52.037 -0.010 0.000 0.686 132 A CB -0.359 18.638 19.000 -0.005 0.000 0.837 132 A HN 0.698 nan 8.150 nan 0.000 0.481 133 A N -2.610 120.204 122.820 -0.010 0.000 2.027 133 A HA 0.379 4.699 4.320 -0.000 0.000 0.196 133 A C 1.315 178.891 177.584 -0.014 0.000 1.573 133 A CA 1.027 53.058 52.037 -0.010 0.000 1.097 133 A CB -0.351 18.646 19.000 -0.005 0.000 1.196 133 A HN 1.137 nan 8.150 nan 0.000 0.462 134 S N 1.784 117.476 115.700 -0.013 0.000 4.085 134 S HA 0.481 4.951 4.470 -0.000 0.000 0.189 134 S C -0.075 174.513 174.600 -0.020 0.000 1.392 134 S CA -0.321 57.873 58.200 -0.012 0.000 0.972 134 S CB -1.513 61.682 63.200 -0.008 0.000 1.482 134 S HN 0.735 nan 8.310 nan 0.000 0.446 135 L N -1.383 119.824 121.223 -0.027 0.000 2.372 135 L HA 0.736 5.076 4.340 -0.000 0.000 0.274 135 L C -0.581 176.272 176.870 -0.028 0.000 0.988 135 L CA -1.348 53.468 54.840 -0.041 0.000 0.833 135 L CB 0.971 42.993 42.059 -0.062 0.000 1.236 135 L HN -0.163 nan 8.230 nan 0.000 0.410 136 K N 2.349 122.749 120.400 -0.001 0.000 2.494 136 K HA 0.110 4.430 4.320 -0.000 0.000 0.273 136 K C -0.069 176.559 176.600 0.046 0.000 0.970 136 K CA -0.048 56.272 56.287 0.054 0.000 0.963 136 K CB 0.299 32.886 32.500 0.146 0.000 0.913 136 K HN 0.418 nan 8.250 nan 0.000 0.502 137 K N 1.777 122.205 120.400 0.047 0.000 2.405 137 K HA -0.018 4.302 4.320 -0.000 0.000 0.276 137 K C 0.394 176.965 176.600 -0.048 0.000 1.099 137 K CA 0.953 57.247 56.287 0.011 0.000 1.120 137 K CB -0.626 31.925 32.500 0.084 0.000 0.877 137 K HN 0.870 nan 8.250 nan 0.000 0.472 138 G N 3.335 111.956 108.800 -0.298 0.000 2.381 138 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.281 138 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.281 138 G C -0.031 174.769 174.900 -0.166 0.000 0.984 138 G CA 0.458 45.191 45.100 -0.612 0.000 1.339 138 G HN 0.711 nan 8.290 nan 0.000 0.485 139 Q N -0.495 119.284 119.800 -0.035 0.000 2.385 139 Q HA 0.796 5.136 4.340 -0.000 0.000 0.262 139 Q C 0.304 176.285 176.000 -0.031 0.000 1.050 139 Q CA -0.702 55.099 55.803 -0.003 0.000 0.903 139 Q CB 0.813 29.318 28.738 -0.389 0.000 1.325 139 Q HN 0.282 nan 8.270 nan 0.000 0.485 140 T N 0.512 115.049 114.554 -0.028 0.000 2.919 140 T HA 0.432 4.782 4.350 -0.000 0.000 0.302 140 T C 0.180 174.780 174.700 -0.167 0.000 1.031 140 T CA -0.530 61.551 62.100 -0.031 0.000 1.127 140 T CB 0.963 69.839 68.868 0.013 0.000 0.952 140 T HN 0.611 nan 8.240 nan 0.000 0.540 141 V N 0.710 120.507 119.914 -0.194 0.000 3.181 141 V HA 0.827 4.947 4.120 -0.000 0.000 0.307 141 V C -1.270 174.635 176.094 -0.315 0.000 1.310 141 V CA -1.507 60.648 62.300 -0.242 0.000 1.067 141 V CB 2.364 34.094 31.823 -0.155 0.000 1.081 141 V HN 0.917 nan 8.190 nan 0.000 0.453 142 R N 0.525 120.868 120.500 -0.262 0.000 2.750 142 R HA 0.883 5.223 4.340 -0.000 0.000 0.281 142 R C -1.806 174.435 176.300 -0.099 0.000 0.972 142 R CA -0.637 55.315 56.100 -0.247 0.000 0.912 142 R CB 1.948 32.079 30.300 -0.281 0.000 1.187 142 R HN 0.831 nan 8.270 nan 0.000 0.464 143 L N 2.304 123.507 121.223 -0.032 0.000 2.350 143 L HA 0.533 4.873 4.340 -0.000 0.000 0.260 143 L C -0.018 176.862 176.870 0.017 0.000 1.015 143 L CA -0.795 54.043 54.840 -0.004 0.000 0.821 143 L CB 1.911 43.978 42.059 0.014 0.000 1.370 143 L HN 0.782 nan 8.230 nan 0.000 0.416 144 N N -0.417 118.289 118.700 0.009 0.000 2.849 144 N HA 0.225 4.965 4.740 -0.000 0.000 0.307 144 N C 0.598 176.117 175.510 0.015 0.000 1.370 144 N CA -0.397 52.661 53.050 0.014 0.000 0.790 144 N CB -0.119 38.370 38.487 0.004 0.000 1.117 144 N HN 0.640 nan 8.380 nan 0.000 0.495 145 E N -0.134 120.072 120.200 0.009 0.000 2.029 145 E HA 0.119 4.469 4.350 -0.000 0.000 0.217 145 E C 0.756 177.358 176.600 0.003 0.000 0.903 145 E CA 0.644 57.048 56.400 0.007 0.000 1.062 145 E CB -0.570 29.132 29.700 0.004 0.000 0.908 145 E HN 0.605 nan 8.360 nan 0.000 0.569 146 A N 0.889 123.708 122.820 -0.001 0.000 2.253 146 A HA 0.090 4.410 4.320 -0.000 0.000 0.225 146 A C 0.045 177.625 177.584 -0.006 0.000 1.521 146 A CA 0.339 52.373 52.037 -0.004 0.000 1.494 146 A CB -1.723 17.274 19.000 -0.005 0.000 0.804 146 A HN 0.495 nan 8.150 nan 0.000 0.614 147 L N -0.766 120.454 121.223 -0.004 0.000 3.844 147 L HA -0.206 4.134 4.340 -0.000 0.000 0.580 147 L C -0.103 176.761 176.870 -0.011 0.000 1.156 147 L CA 0.571 55.407 54.840 -0.006 0.000 0.848 147 L CB -2.389 39.665 42.059 -0.009 0.000 1.283 147 L HN 0.460 nan 8.230 nan 0.000 0.803 148 T N -0.352 114.195 114.554 -0.012 0.000 2.907 148 T HA 0.692 5.042 4.350 -0.000 0.000 0.292 148 T C 0.205 174.892 174.700 -0.021 0.000 1.043 148 T CA -0.717 61.373 62.100 -0.016 0.000 1.003 148 T CB 2.629 71.489 68.868 -0.014 0.000 1.084 148 T HN 0.112 nan 8.240 nan 0.000 0.483 149 V N 2.176 122.073 119.914 -0.028 0.000 2.644 149 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 149 V C 1.022 177.091 176.094 -0.041 0.000 1.053 149 V CA -0.483 61.793 62.300 -0.040 0.000 0.987 149 V CB 1.149 32.944 31.823 -0.046 0.000 1.006 149 V HN 0.895 nan 8.190 nan 0.000 0.472 150 V N -0.235 119.648 119.914 -0.053 0.000 3.392 150 V HA 0.523 4.643 4.120 -0.000 0.000 0.294 150 V C 0.025 176.081 176.094 -0.063 0.000 1.561 150 V CA 0.049 62.320 62.300 -0.048 0.000 1.056 150 V CB -0.040 31.762 31.823 -0.035 0.000 0.882 150 V HN 0.875 nan 8.190 nan 0.000 0.440 151 E N 0.554 120.700 120.200 -0.090 0.000 2.354 151 E HA 0.735 5.085 4.350 -0.000 0.000 0.283 151 E C -0.576 175.944 176.600 -0.133 0.000 0.938 151 E CA -0.073 56.264 56.400 -0.104 0.000 0.777 151 E CB 2.220 31.852 29.700 -0.114 0.000 1.222 151 E HN 0.507 nan 8.360 nan 0.000 0.423 152 A N 2.177 124.925 122.820 -0.120 0.000 2.340 152 A HA 0.771 5.091 4.320 -0.000 0.000 0.268 152 A C 0.364 177.846 177.584 -0.170 0.000 1.100 152 A CA 0.565 52.517 52.037 -0.142 0.000 0.803 152 A CB 0.924 19.854 19.000 -0.116 0.000 1.043 152 A HN 0.663 nan 8.150 nan 0.000 0.488 153 G N -0.516 108.154 108.800 -0.216 0.000 3.195 153 G HA2 0.626 4.586 3.960 -0.000 0.000 0.217 153 G HA3 0.626 4.586 3.960 -0.000 0.000 0.217 153 G C -0.024 174.696 174.900 -0.299 0.000 1.166 153 G CA 0.507 45.472 45.100 -0.224 0.000 0.812 153 G HN 0.878 nan 8.290 nan 0.000 0.617 154 T N -0.994 113.381 114.554 -0.298 0.000 2.628 154 T HA 0.570 4.920 4.350 -0.000 0.000 0.223 154 T C -1.163 173.172 174.700 -0.609 0.000 0.959 154 T CA -0.256 61.581 62.100 -0.438 0.000 1.113 154 T CB 0.705 69.495 68.868 -0.130 0.000 2.140 154 T HN 0.144 nan 8.240 nan 0.000 0.516 155 F N 1.690 121.716 119.950 0.127 0.000 2.686 155 F HA 0.419 4.946 4.527 -0.000 0.000 0.365 155 F C 0.214 176.173 175.800 0.265 0.000 1.196 155 F CA -1.593 56.565 58.000 0.264 0.000 1.198 155 F CB 0.336 39.470 39.000 0.223 0.000 1.454 155 F HN 0.562 nan 8.300 nan 0.000 0.539 156 E N 2.158 122.561 120.200 0.339 0.000 3.288 156 E HA 0.066 4.416 4.350 -0.000 0.000 0.237 156 E C 0.090 176.697 176.600 0.011 0.000 0.958 156 E CA 0.198 56.666 56.400 0.114 0.000 0.947 156 E CB 0.339 30.053 29.700 0.024 0.000 0.896 156 E HN 0.600 nan 8.360 nan 0.000 0.566 157 A N 5.140 127.991 122.820 0.052 0.000 3.173 157 A HA 0.422 4.742 4.320 -0.000 0.000 0.304 157 A C -0.949 176.619 177.584 -0.025 0.000 1.318 157 A CA -0.386 51.671 52.037 0.033 0.000 1.069 157 A CB -0.026 19.039 19.000 0.109 0.000 1.147 157 A HN 0.428 nan 8.150 nan 0.000 0.547 158 V N -1.827 118.029 119.914 -0.098 0.000 2.789 158 V HA 0.964 5.084 4.120 -0.000 0.000 0.300 158 V C 0.085 176.113 176.094 -0.111 0.000 1.184 158 V CA 0.018 62.273 62.300 -0.076 0.000 0.930 158 V CB 0.820 32.613 31.823 -0.049 0.000 1.041 158 V HN 1.556 nan 8.190 nan 0.000 0.430 159 G N 2.872 111.624 108.800 -0.079 0.000 2.491 159 G HA2 0.293 4.253 3.960 -0.000 0.000 0.183 159 G HA3 0.293 4.253 3.960 -0.000 0.000 0.183 159 G C -1.164 173.711 174.900 -0.041 0.000 1.221 159 G CA -0.072 44.983 45.100 -0.075 0.000 0.996 159 G HN 0.998 nan 8.290 nan 0.000 0.474 160 E N -0.254 119.932 120.200 -0.023 0.000 2.349 160 E HA 0.503 4.853 4.350 -0.000 0.000 0.265 160 E C -0.648 175.967 176.600 0.026 0.000 1.064 160 E CA -0.565 55.844 56.400 0.016 0.000 0.886 160 E CB 0.679 30.412 29.700 0.056 0.000 1.036 160 E HN 0.233 nan 8.360 nan 0.000 0.413 161 I N 2.533 123.129 120.570 0.042 0.000 2.436 161 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 161 I C -0.453 175.699 176.117 0.060 0.000 1.010 161 I CA -0.384 60.941 61.300 0.043 0.000 1.098 161 I CB 1.281 39.298 38.000 0.030 0.000 1.266 161 I HN 0.383 nan 8.210 nan 0.000 0.434 162 S N 3.565 119.295 115.700 0.050 0.000 2.638 162 S HA 0.735 5.205 4.470 -0.000 0.000 0.302 162 S C -0.096 174.522 174.600 0.030 0.000 1.096 162 S CA -0.662 57.563 58.200 0.043 0.000 0.953 162 S CB 2.164 65.386 63.200 0.036 0.000 1.107 162 S HN 0.632 nan 8.310 nan 0.000 0.503 163 T N 1.096 115.662 114.554 0.021 0.000 2.934 163 T HA 0.590 4.940 4.350 -0.000 0.000 0.283 163 T C -0.756 173.949 174.700 0.007 0.000 1.005 163 T CA -0.673 61.435 62.100 0.014 0.000 1.041 163 T CB 0.737 69.612 68.868 0.010 0.000 1.042 163 T HN 0.302 nan 8.240 nan 0.000 0.505 164 L N 2.040 123.266 121.223 0.004 0.000 2.276 164 L HA 0.571 4.911 4.340 -0.000 0.000 0.286 164 L C 0.970 177.836 176.870 -0.008 0.000 1.024 164 L CA -0.782 54.057 54.840 -0.002 0.000 0.826 164 L CB 1.085 43.142 42.059 -0.002 0.000 1.211 164 L HN 0.595 nan 8.230 nan 0.000 0.422 165 R N 3.352 123.845 120.500 -0.012 0.000 2.051 165 R HA 0.168 4.508 4.340 -0.000 0.000 0.225 165 R C -0.185 176.105 176.300 -0.017 0.000 1.155 165 R CA 1.744 57.835 56.100 -0.014 0.000 0.945 165 R CB 0.149 30.438 30.300 -0.017 0.000 0.840 165 R HN 0.809 nan 8.270 nan 0.000 0.432 166 E N -1.187 119.000 120.200 -0.022 0.000 2.407 166 E HA 0.274 4.624 4.350 -0.000 0.000 0.279 166 E C -0.887 175.694 176.600 -0.030 0.000 1.012 166 E CA -0.859 55.526 56.400 -0.025 0.000 0.800 166 E CB 1.110 30.795 29.700 -0.025 0.000 1.276 166 E HN -0.001 nan 8.360 nan 0.000 0.452 167 I N 0.544 121.095 120.570 -0.033 0.000 3.418 167 I HA 0.280 4.450 4.170 -0.000 0.000 0.279 167 I C 0.313 176.402 176.117 -0.046 0.000 1.143 167 I CA -0.724 60.551 61.300 -0.041 0.000 0.983 167 I CB 0.083 38.056 38.000 -0.044 0.000 1.558 167 I HN 0.422 nan 8.210 nan 0.000 0.766 168 L N 0.621 121.812 121.223 -0.053 0.000 2.330 168 L HA 0.454 4.795 4.340 -0.000 0.000 0.271 168 L C 1.330 178.168 176.870 -0.053 0.000 1.013 168 L CA -0.745 54.061 54.840 -0.057 0.000 0.816 168 L CB 1.823 43.838 42.059 -0.074 0.000 1.287 168 L HN 0.885 nan 8.230 nan 0.000 0.435 169 A N 1.970 124.761 122.820 -0.049 0.000 1.827 169 A HA -0.299 4.021 4.320 -0.000 0.000 0.262 169 A C 0.984 178.543 177.584 -0.042 0.000 2.408 169 A CA 2.658 54.669 52.037 -0.042 0.000 0.827 169 A CB -0.993 17.982 19.000 -0.042 0.000 0.840 169 A HN 0.885 nan 8.150 nan 0.000 0.513 170 D N -1.571 118.805 120.400 -0.039 0.000 2.894 170 D HA 0.363 5.003 4.640 -0.000 0.000 0.248 170 D C 0.929 177.193 176.300 -0.059 0.000 1.291 170 D CA 0.489 54.475 54.000 -0.024 0.000 0.840 170 D CB -0.855 39.957 40.800 0.020 0.000 1.044 170 D HN 1.032 nan 8.370 nan 0.000 0.484 171 G N 1.336 110.077 108.800 -0.098 0.000 2.420 171 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.305 171 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.305 171 G C 0.633 175.365 174.900 -0.281 0.000 0.971 171 G CA 0.663 45.662 45.100 -0.169 0.000 0.843 171 G HN 0.566 nan 8.290 nan 0.000 0.512 172 H N -1.254 117.804 119.070 -0.021 0.000 3.440 172 H HA 0.209 4.765 4.556 -0.000 0.000 0.259 172 H C 1.450 176.767 175.328 -0.019 0.000 1.120 172 H CA 0.493 56.550 56.048 0.014 0.000 1.191 172 H CB 0.910 30.717 29.762 0.075 0.000 1.537 172 H HN 0.532 nan 8.280 nan 0.000 0.547 173 R N -0.066 120.442 120.500 0.013 0.000 2.808 173 R HA 0.765 5.105 4.340 -0.000 0.000 0.272 173 R C -1.128 175.126 176.300 -0.076 0.000 0.995 173 R CA -0.816 55.231 56.100 -0.088 0.000 0.917 173 R CB 2.784 32.945 30.300 -0.233 0.000 1.217 173 R HN 0.061 nan 8.270 nan 0.000 0.471 174 A N 1.438 124.211 122.820 -0.079 0.000 2.539 174 A HA 0.601 4.921 4.320 -0.000 0.000 0.296 174 A C -1.769 175.782 177.584 -0.054 0.000 1.073 174 A CA -0.658 51.345 52.037 -0.056 0.000 0.700 174 A CB 1.578 20.557 19.000 -0.035 0.000 1.296 174 A HN 0.488 nan 8.150 nan 0.000 0.405 175 L N 1.819 123.016 121.223 -0.044 0.000 2.276 175 L HA 0.624 4.964 4.340 -0.000 0.000 0.286 175 L C -0.195 176.660 176.870 -0.025 0.000 1.061 175 L CA 0.010 54.828 54.840 -0.038 0.000 0.807 175 L CB 1.426 43.463 42.059 -0.036 0.000 1.177 175 L HN 0.785 nan 8.230 nan 0.000 0.429 176 V N 3.160 123.062 119.914 -0.019 0.000 2.823 176 V HA 0.801 4.921 4.120 -0.000 0.000 0.312 176 V C -0.449 175.635 176.094 -0.016 0.000 1.072 176 V CA -0.944 61.349 62.300 -0.011 0.000 0.937 176 V CB 1.738 33.563 31.823 0.002 0.000 1.013 176 V HN 0.526 nan 8.190 nan 0.000 0.430 177 V N 1.156 121.062 119.914 -0.013 0.000 2.472 177 V HA 0.978 5.098 4.120 -0.000 0.000 0.290 177 V C 0.725 176.809 176.094 -0.017 0.000 1.037 177 V CA 0.638 62.924 62.300 -0.023 0.000 0.908 177 V CB 0.641 32.453 31.823 -0.019 0.000 0.985 177 V HN 1.253 nan 8.190 nan 0.000 0.454 178 G N 2.728 111.499 108.800 -0.049 0.000 3.348 178 G HA2 0.265 4.225 3.960 -0.000 0.000 0.180 178 G HA3 0.265 4.225 3.960 -0.000 0.000 0.180 178 G C 0.676 175.577 174.900 0.002 0.000 1.915 178 G CA 0.647 45.721 45.100 -0.043 0.000 0.937 178 G HN 1.083 nan 8.290 nan 0.000 0.564 179 H N -0.961 118.112 119.070 0.005 0.000 2.373 179 H HA 0.618 5.174 4.556 -0.000 0.000 0.290 179 H C 1.356 176.687 175.328 0.004 0.000 0.989 179 H CA 0.235 56.285 56.048 0.004 0.000 1.250 179 H CB -0.492 29.272 29.762 0.004 0.000 1.477 179 H HN 0.514 nan 8.280 nan 0.000 0.551 180 A N 1.750 124.383 122.820 -0.313 0.000 2.524 180 A HA 0.057 4.377 4.320 -0.000 0.000 0.250 180 A C -0.687 176.807 177.584 -0.150 0.000 1.078 180 A CA -0.224 51.711 52.037 -0.170 0.000 0.761 180 A CB -0.388 18.469 19.000 -0.238 0.000 1.012 180 A HN 0.478 nan 8.150 nan 0.000 0.500 181 D N 2.297 122.658 120.400 -0.065 0.000 2.389 181 D HA 0.330 4.970 4.640 -0.000 0.000 0.278 181 D C 0.051 176.312 176.300 -0.065 0.000 1.398 181 D CA 1.147 55.117 54.000 -0.051 0.000 1.090 181 D CB -0.042 40.743 40.800 -0.026 0.000 1.108 181 D HN 0.672 nan 8.370 nan 0.000 0.532 182 E N 0.058 120.209 120.200 -0.082 0.000 2.372 182 E HA 0.484 4.834 4.350 -0.000 0.000 0.279 182 E C -1.050 175.514 176.600 -0.059 0.000 0.946 182 E CA -1.008 55.349 56.400 -0.071 0.000 0.769 182 E CB 1.260 30.906 29.700 -0.090 0.000 1.230 182 E HN 0.016 nan 8.360 nan 0.000 0.442 183 E N 1.609 121.783 120.200 -0.043 0.000 2.133 183 E HA 0.521 4.871 4.350 -0.000 0.000 0.274 183 E C -0.771 175.811 176.600 -0.031 0.000 0.930 183 E CA -0.781 55.598 56.400 -0.034 0.000 0.770 183 E CB 1.684 31.366 29.700 -0.030 0.000 1.104 183 E HN 0.282 nan 8.360 nan 0.000 0.403 184 R N 1.576 122.060 120.500 -0.026 0.000 2.807 184 R HA 0.562 4.902 4.340 -0.000 0.000 0.276 184 R C -1.342 174.943 176.300 -0.025 0.000 0.979 184 R CA -0.865 55.223 56.100 -0.019 0.000 0.928 184 R CB 2.171 32.468 30.300 -0.006 0.000 1.191 184 R HN 0.244 nan 8.270 nan 0.000 0.471 185 V N 3.874 123.769 119.914 -0.032 0.000 2.350 185 V HA 0.357 4.477 4.120 -0.000 0.000 0.285 185 V C -0.555 175.503 176.094 -0.060 0.000 1.014 185 V CA -0.490 61.772 62.300 -0.063 0.000 0.831 185 V CB 1.730 33.494 31.823 -0.098 0.000 1.000 185 V HN 0.447 nan 8.190 nan 0.000 0.433 186 V N 3.823 123.710 119.914 -0.046 0.000 2.881 186 V HA 0.620 4.740 4.120 -0.000 0.000 0.316 186 V C -0.590 175.475 176.094 -0.048 0.000 1.070 186 V CA -1.060 61.246 62.300 0.010 0.000 0.976 186 V CB 1.793 33.640 31.823 0.041 0.000 1.038 186 V HN 0.836 nan 8.190 nan 0.000 0.446 187 W N 1.556 122.637 121.300 -0.365 0.000 2.415 187 W HA 0.789 5.449 4.660 -0.000 0.000 0.355 187 W C -0.762 175.432 176.519 -0.542 0.000 1.161 187 W CA -1.268 55.777 57.345 -0.499 0.000 1.315 187 W CB -0.045 28.939 29.460 -0.794 0.000 1.261 187 W HN 0.249 nan 8.180 nan 0.000 0.636 188 L N 2.231 123.405 121.223 -0.082 0.000 2.317 188 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 188 L C 0.519 177.376 176.870 -0.022 0.000 1.024 188 L CA -0.898 53.900 54.840 -0.070 0.000 0.810 188 L CB 0.839 42.885 42.059 -0.022 0.000 1.240 188 L HN 0.569 nan 8.230 nan 0.000 0.427 189 A N 1.290 124.093 122.820 -0.027 0.000 2.351 189 A HA 0.271 4.591 4.320 -0.000 0.000 0.257 189 A C 0.814 178.310 177.584 -0.146 0.000 1.087 189 A CA -0.360 51.647 52.037 -0.050 0.000 0.798 189 A CB 0.210 18.981 19.000 -0.381 0.000 1.033 189 A HN 0.846 nan 8.150 nan 0.000 0.488 190 D N 0.975 121.335 120.400 -0.067 0.000 2.177 190 D HA -0.131 4.509 4.640 -0.000 0.000 0.189 190 D C -1.152 175.104 176.300 -0.074 0.000 1.002 190 D CA 2.158 56.149 54.000 -0.016 0.000 0.845 190 D CB -1.368 39.467 40.800 0.059 0.000 0.960 190 D HN 0.402 nan 8.370 nan 0.000 0.447 191 P HA -0.021 nan 4.420 nan 0.000 0.311 191 P C 0.254 177.488 177.300 -0.109 0.000 1.543 191 P CA 0.691 63.729 63.100 -0.104 0.000 0.766 191 P CB -0.507 31.116 31.700 -0.129 0.000 1.711 192 L N -1.781 119.388 121.223 -0.090 0.000 2.953 192 L HA 0.219 4.559 4.340 -0.000 0.000 0.258 192 L C 1.052 177.895 176.870 -0.044 0.000 1.100 192 L CA 0.136 54.937 54.840 -0.065 0.000 0.971 192 L CB 0.173 42.188 42.059 -0.074 0.000 1.474 192 L HN -0.069 nan 8.230 nan 0.000 0.540 193 I N -2.233 118.315 120.570 -0.037 0.000 3.491 193 I HA 0.538 4.708 4.170 -0.000 0.000 0.332 193 I C 0.599 176.704 176.117 -0.020 0.000 1.565 193 I CA -0.771 60.506 61.300 -0.038 0.000 1.050 193 I CB 0.150 38.107 38.000 -0.071 0.000 1.348 193 I HN -0.090 nan 8.210 nan 0.000 0.506 194 A N 0.803 123.617 122.820 -0.009 0.000 2.466 194 A HA 0.303 4.623 4.320 -0.000 0.000 0.238 194 A C 1.359 178.940 177.584 -0.004 0.000 1.074 194 A CA 0.018 52.057 52.037 0.004 0.000 0.774 194 A CB 0.454 19.462 19.000 0.012 0.000 1.015 194 A HN 0.442 nan 8.150 nan 0.000 0.498 195 E N 1.381 121.581 120.200 0.001 0.000 1.996 195 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 195 E C 0.622 177.220 176.600 -0.004 0.000 1.002 195 E CA 1.387 57.785 56.400 -0.004 0.000 0.840 195 E CB -0.632 29.068 29.700 0.001 0.000 0.786 195 E HN 0.880 nan 8.360 nan 0.000 0.469 196 D N 1.547 121.947 120.400 0.001 0.000 2.987 196 D HA -0.163 4.477 4.640 -0.000 0.000 0.219 196 D C -0.093 176.208 176.300 0.001 0.000 1.028 196 D CA 0.464 54.466 54.000 0.002 0.000 1.573 196 D CB -0.997 39.806 40.800 0.007 0.000 1.168 196 D HN 0.088 nan 8.370 nan 0.000 0.465 197 L N 0.430 121.651 121.223 -0.003 0.000 2.406 197 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 197 L C -2.375 174.492 176.870 -0.005 0.000 0.980 197 L CA -2.207 52.631 54.840 -0.004 0.000 0.831 197 L CB 2.225 44.280 42.059 -0.007 0.000 1.253 197 L HN -0.213 nan 8.230 nan 0.000 0.406 198 P HA 0.028 nan 4.420 nan 0.000 0.269 198 P C 0.029 177.326 177.300 -0.005 0.000 1.215 198 P CA -0.207 62.891 63.100 -0.003 0.000 0.780 198 P CB 0.925 32.625 31.700 -0.001 0.000 0.898 199 D N 1.458 121.855 120.400 -0.006 0.000 2.347 199 D HA -0.032 4.608 4.640 -0.000 0.000 0.215 199 D C 1.258 177.556 176.300 -0.004 0.000 0.976 199 D CA 0.911 54.907 54.000 -0.006 0.000 0.884 199 D CB -0.262 40.533 40.800 -0.007 0.000 0.915 199 D HN 0.688 nan 8.370 nan 0.000 0.526 200 G N 1.458 110.257 108.800 -0.003 0.000 2.321 200 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.287 200 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.287 200 G C 0.578 175.478 174.900 -0.001 0.000 1.018 200 G CA 0.729 45.829 45.100 -0.001 0.000 0.855 200 G HN 0.420 nan 8.290 nan 0.000 0.507 201 L N -3.039 118.183 121.223 -0.002 0.000 0.682 201 L HA -0.206 4.134 4.340 -0.000 0.000 0.356 201 L C -0.708 176.161 176.870 -0.002 0.000 1.072 201 L CA 1.430 56.269 54.840 -0.002 0.000 1.223 201 L CB -0.609 41.450 42.059 -0.001 0.000 0.117 201 L HN 0.348 nan 8.230 nan 0.000 0.110 202 P HA 0.207 nan 4.420 nan 0.000 0.342 202 P C -0.836 176.463 177.300 -0.001 0.000 1.384 202 P CA -0.039 63.059 63.100 -0.002 0.000 0.837 202 P CB 0.310 32.009 31.700 -0.002 0.000 2.025 203 E N -1.369 118.830 120.200 -0.001 0.000 3.306 203 E HA 0.343 4.693 4.350 -0.000 0.000 0.197 203 E C 0.521 177.121 176.600 -0.000 0.000 0.980 203 E CA -0.217 56.183 56.400 -0.000 0.000 1.259 203 E CB 0.120 29.820 29.700 0.000 0.000 1.112 203 E HN 0.233 nan 8.360 nan 0.000 0.458 204 A N 0.631 123.451 122.820 -0.000 0.000 2.067 204 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 204 A C 0.755 178.339 177.584 0.000 0.000 1.156 204 A CA 0.573 52.609 52.037 -0.000 0.000 0.683 204 A CB 0.398 19.398 19.000 -0.001 0.000 0.808 204 A HN 0.199 nan 8.150 nan 0.000 0.455 205 L N 0.630 121.853 121.223 0.000 0.000 2.381 205 L HA 0.442 4.782 4.340 -0.000 0.000 0.274 205 L C -1.376 175.495 176.870 0.001 0.000 0.988 205 L CA -0.365 54.476 54.840 0.001 0.000 0.824 205 L CB 1.652 43.712 42.059 0.001 0.000 1.263 205 L HN 0.231 nan 8.230 nan 0.000 0.410 206 N N 2.540 121.241 118.700 0.002 0.000 2.269 206 N HA 0.538 5.278 4.740 -0.000 0.000 0.304 206 N C -1.650 173.861 175.510 0.003 0.000 1.072 206 N CA -0.152 52.900 53.050 0.002 0.000 0.802 206 N CB 1.989 40.477 38.487 0.002 0.000 1.348 206 N HN 0.513 nan 8.380 nan 0.000 0.484 207 D N 1.394 121.796 120.400 0.003 0.000 3.312 207 D HA 0.052 4.692 4.640 -0.000 0.000 0.117 207 D C -1.401 174.902 176.300 0.005 0.000 0.845 207 D CA -0.197 53.806 54.000 0.004 0.000 1.940 207 D CB -0.131 40.671 40.800 0.004 0.000 1.357 207 D HN 0.401 nan 8.370 nan 0.000 0.902 208 D N 0.491 120.895 120.400 0.006 0.000 2.402 208 D HA 0.055 4.694 4.640 -0.000 0.000 0.216 208 D C 1.938 178.242 176.300 0.008 0.000 1.128 208 D CA 0.689 54.693 54.000 0.006 0.000 0.833 208 D CB 0.371 41.174 40.800 0.005 0.000 0.971 208 D HN 0.511 nan 8.370 nan 0.000 0.503 209 T N -1.154 113.405 114.554 0.009 0.000 2.896 209 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 209 T C 0.883 175.590 174.700 0.012 0.000 1.104 209 T CA 0.562 62.668 62.100 0.011 0.000 1.115 209 T CB -0.292 68.583 68.868 0.010 0.000 0.843 209 T HN 0.205 nan 8.240 nan 0.000 0.523 210 R N 1.466 121.972 120.500 0.011 0.000 2.407 210 R HA 0.575 4.915 4.340 -0.000 0.000 0.303 210 R C -2.875 173.431 176.300 0.010 0.000 0.981 210 R CA -2.550 53.557 56.100 0.011 0.000 0.905 210 R CB -0.143 30.163 30.300 0.010 0.000 1.099 210 R HN 0.060 nan 8.270 nan 0.000 0.459 211 P HA -0.158 nan 4.420 nan 0.000 0.270 211 P C -0.457 176.846 177.300 0.006 0.000 1.181 211 P CA 0.463 63.570 63.100 0.011 0.000 0.767 211 P CB 0.438 32.147 31.700 0.014 0.000 0.799 212 R N -0.521 119.980 120.500 0.002 0.000 3.574 212 R HA 0.476 4.816 4.340 -0.000 0.000 0.259 212 R C -1.201 175.095 176.300 -0.007 0.000 0.963 212 R CA -1.074 55.025 56.100 -0.002 0.000 0.804 212 R CB 0.700 30.999 30.300 -0.001 0.000 1.680 212 R HN 0.148 nan 8.270 nan 0.000 0.407 213 K N 0.414 120.808 120.400 -0.009 0.000 2.098 213 K HA 0.425 4.745 4.320 -0.000 0.000 0.258 213 K C -0.814 175.777 176.600 -0.015 0.000 0.973 213 K CA -0.775 55.503 56.287 -0.014 0.000 0.898 213 K CB 1.195 33.686 32.500 -0.015 0.000 1.057 213 K HN 0.401 nan 8.250 nan 0.000 0.447 214 L N 4.056 125.268 121.223 -0.019 0.000 2.407 214 L HA 0.204 4.544 4.340 -0.000 0.000 0.282 214 L C 0.189 177.049 176.870 -0.017 0.000 1.110 214 L CA 0.340 55.169 54.840 -0.018 0.000 0.863 214 L CB 0.347 42.392 42.059 -0.023 0.000 1.207 214 L HN 0.398 nan 8.230 nan 0.000 0.454 215 R N 4.582 125.075 120.500 -0.012 0.000 2.407 215 R HA 0.420 4.760 4.340 -0.000 0.000 0.303 215 R C -2.365 173.930 176.300 -0.010 0.000 0.981 215 R CA -1.813 54.280 56.100 -0.011 0.000 0.905 215 R CB 1.148 31.443 30.300 -0.009 0.000 1.099 215 R HN 0.241 nan 8.270 nan 0.000 0.459 216 P HA 0.072 nan 4.420 nan 0.000 0.267 216 P C 0.188 177.484 177.300 -0.007 0.000 1.209 216 P CA 0.616 63.709 63.100 -0.010 0.000 0.763 216 P CB 0.849 32.541 31.700 -0.012 0.000 0.816 217 G N 1.678 110.475 108.800 -0.005 0.000 2.159 217 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.170 217 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.170 217 G C -0.138 174.763 174.900 0.001 0.000 1.007 217 G CA -0.531 44.568 45.100 -0.002 0.000 0.672 217 G HN 0.450 nan 8.290 nan 0.000 0.507 218 D N 0.826 121.226 120.400 0.001 0.000 2.348 218 D HA 0.620 5.260 4.640 -0.000 0.000 0.249 218 D C 0.683 176.988 176.300 0.008 0.000 1.110 218 D CA 0.567 54.569 54.000 0.004 0.000 0.967 218 D CB 1.375 42.176 40.800 0.002 0.000 1.139 218 D HN 0.394 nan 8.370 nan 0.000 0.466 219 S N 0.575 116.283 115.700 0.012 0.000 2.456 219 S HA 0.710 5.180 4.470 -0.000 0.000 0.316 219 S C -0.163 174.450 174.600 0.022 0.000 1.089 219 S CA -0.929 57.282 58.200 0.018 0.000 1.101 219 S CB 0.379 63.590 63.200 0.018 0.000 0.995 219 S HN 0.424 nan 8.310 nan 0.000 0.468 220 L N 0.989 122.228 121.223 0.028 0.000 2.350 220 L HA 0.780 5.120 4.340 -0.000 0.000 0.260 220 L C -0.877 176.025 176.870 0.053 0.000 1.015 220 L CA -1.418 53.446 54.840 0.039 0.000 0.821 220 L CB 1.588 43.668 42.059 0.035 0.000 1.370 220 L HN 0.691 nan 8.230 nan 0.000 0.416 221 L N 2.955 124.221 121.223 0.071 0.000 2.326 221 L HA 0.773 5.113 4.340 -0.000 0.000 0.278 221 L C -0.490 176.446 176.870 0.110 0.000 1.092 221 L CA -0.408 54.474 54.840 0.070 0.000 0.810 221 L CB 1.568 43.664 42.059 0.063 0.000 1.153 221 L HN 0.699 nan 8.230 nan 0.000 0.439 222 V N 3.710 123.664 119.914 0.067 0.000 3.130 222 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 222 V C -1.558 174.543 176.094 0.012 0.000 1.158 222 V CA -0.600 61.759 62.300 0.099 0.000 1.029 222 V CB 2.237 34.116 31.823 0.094 0.000 1.057 222 V HN 0.886 nan 8.190 nan 0.000 0.436 223 D N 2.289 122.712 120.400 0.039 0.000 2.513 223 D HA 0.214 4.854 4.640 -0.000 0.000 0.295 223 D C 1.241 177.543 176.300 0.004 0.000 1.202 223 D CA 0.572 54.550 54.000 -0.036 0.000 0.849 223 D CB 1.056 41.779 40.800 -0.128 0.000 1.116 223 D HN 0.937 nan 8.370 nan 0.000 0.502 224 T N 0.334 114.903 114.554 0.025 0.000 2.515 224 T HA -0.353 3.997 4.350 -0.000 0.000 0.246 224 T C 1.801 176.511 174.700 0.018 0.000 1.268 224 T CA 1.113 63.235 62.100 0.036 0.000 1.136 224 T CB -0.205 68.691 68.868 0.046 0.000 0.847 224 T HN 0.293 nan 8.240 nan 0.000 0.442 225 K N 1.563 121.963 120.400 0.001 0.000 1.972 225 K HA -0.139 4.181 4.320 -0.000 0.000 0.227 225 K C 2.894 179.364 176.600 -0.217 0.000 1.046 225 K CA 1.624 57.908 56.287 -0.005 0.000 1.013 225 K CB -1.005 31.543 32.500 0.080 0.000 0.741 225 K HN 0.448 nan 8.250 nan 0.000 0.446 226 A N -0.268 122.151 122.820 -0.668 0.000 1.894 226 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 226 A C 1.810 179.192 177.584 -0.337 0.000 1.237 226 A CA 3.178 54.413 52.037 -1.336 0.000 0.660 226 A CB -0.920 17.520 19.000 -0.934 0.000 0.835 226 A HN 0.724 nan 8.150 nan 0.000 0.461 227 G N -4.888 103.917 108.800 0.008 0.000 2.425 227 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.177 227 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.177 227 G C 0.016 175.114 174.900 0.330 0.000 0.999 227 G CA 0.031 45.271 45.100 0.234 0.000 0.723 227 G HN 0.482 nan 8.290 nan 0.000 0.491 228 Y N 1.216 121.609 120.300 0.154 0.000 2.419 228 Y HA 0.682 5.232 4.550 -0.000 0.000 0.328 228 Y C 0.775 176.831 175.900 0.261 0.000 1.162 228 Y CA -0.125 58.063 58.100 0.147 0.000 1.174 228 Y CB 1.899 40.323 38.460 -0.060 0.000 1.228 228 Y HN 0.336 nan 8.280 nan 0.000 0.473 229 A N 1.745 124.708 122.820 0.238 0.000 2.269 229 A HA 0.577 4.897 4.320 -0.000 0.000 0.319 229 A C -0.683 177.025 177.584 0.208 0.000 1.110 229 A CA -0.251 51.947 52.037 0.269 0.000 0.847 229 A CB 0.351 19.414 19.000 0.105 0.000 1.161 229 A HN 0.885 nan 8.150 nan 0.000 0.497 230 F N -0.861 119.078 119.950 -0.018 0.000 2.819 230 F HA 0.245 4.772 4.527 -0.000 0.000 0.325 230 F C 0.750 176.460 175.800 -0.150 0.000 1.041 230 F CA 0.800 58.749 58.000 -0.086 0.000 1.184 230 F CB 0.797 39.798 39.000 0.003 0.000 1.019 230 F HN 0.836 nan 8.300 nan 0.000 0.590 231 E N -0.805 119.437 120.200 0.070 0.000 2.373 231 E HA 0.184 4.534 4.350 -0.000 0.000 0.272 231 E C -1.331 175.287 176.600 0.030 0.000 1.231 231 E CA -1.010 55.398 56.400 0.014 0.000 0.906 231 E CB 1.026 30.751 29.700 0.042 0.000 1.397 231 E HN -0.049 nan 8.360 nan 0.000 0.410 232 R N 0.224 120.735 120.500 0.018 0.000 2.546 232 R HA 0.584 4.924 4.340 -0.000 0.000 0.266 232 R C -0.656 175.659 176.300 0.026 0.000 1.086 232 R CA -0.477 55.634 56.100 0.018 0.000 1.160 232 R CB 0.682 30.988 30.300 0.010 0.000 1.138 232 R HN 0.448 nan 8.270 nan 0.000 0.567 233 I N 3.203 123.786 120.570 0.022 0.000 2.610 233 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 233 I C -2.355 173.772 176.117 0.016 0.000 1.163 233 I CA -2.777 58.536 61.300 0.021 0.000 1.044 233 I CB 1.754 39.768 38.000 0.023 0.000 1.251 233 I HN 0.593 nan 8.210 nan 0.000 0.424 234 P HA 0.113 nan 4.420 nan 0.000 0.269 234 P C -0.342 176.964 177.300 0.011 0.000 1.263 234 P CA -0.258 62.849 63.100 0.012 0.000 0.813 234 P CB 0.467 32.175 31.700 0.012 0.000 0.868 235 L N 5.400 126.629 121.223 0.010 0.000 2.395 235 L HA 0.414 4.754 4.340 -0.000 0.000 0.269 235 L C -1.029 175.846 176.870 0.007 0.000 1.133 235 L CA -0.299 54.546 54.840 0.009 0.000 0.812 235 L CB 1.272 43.336 42.059 0.009 0.000 1.125 235 L HN 0.050 nan 8.230 nan 0.000 0.452 236 V N 5.017 124.936 119.914 0.007 0.000 2.482 236 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 236 V C -1.859 174.238 176.094 0.005 0.000 1.026 236 V CA -0.748 61.556 62.300 0.006 0.000 0.856 236 V CB 1.106 32.932 31.823 0.005 0.000 1.001 236 V HN 0.937 nan 8.190 nan 0.000 0.424 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.103 63.100 0.005 0.000 0.800 237 P CB 0.000 31.703 31.700 0.005 0.000 0.726