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 2iwz_1_A DATA FIRST_RESID -4 DATA SEQUENCE IEGRXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXSRLHRRVV DATA SEQUENCE ITGIGLVTPL GVGTHLVWDR LIGGESGIVS LVGEEYKSIP CSVAAYVPRG DATA SEQUENCE SDEGQFNEQN FVSKSDIKSM SSPTIMAIGA AELAMKDSGW HPQSEADQVA DATA SEQUENCE TGVAIGMGMI PLEVVSETAL NFQTKGYNKV SPFFVPKILV NMAAGQVSIR DATA SEQUENCE YKLKGPNHAV STACTTGAHA VGDSFRFIAH GDADVMVAGG TDSCISPLSL DATA SEQUENCE AGFSRARALS TNSDPKLACR PFHPKRDGFV MGEGAAVLVL EEYEHAVQRR DATA SEQUENCE ARIYAEVLGY GLSGDAGHIT APDPEGEGAL RCMAAALKDA GVQPEEISYI DATA SEQUENCE NAHATSTPLG DAAENKAIKH LFKDHAYALA VSSTKGATGH LLGAAGAVEA DATA SEQUENCE AFTTLACYYQ KLPPTLNLDC SEPEFDLNYV PLKAQEWKTE KRFIGLTNSF DATA SEQUENCE GFGGTNATLC IAGL 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 -4 I HA 0.000 nan 4.170 nan 0.000 0.288 -4 I C 0.000 176.117 176.117 0.001 0.000 1.063 -4 I CA 0.000 61.301 61.300 0.001 0.000 1.566 -4 I CB 0.000 38.000 38.000 0.000 0.000 1.214 -3 E N 1.325 121.525 120.200 -0.000 0.000 2.435 -3 E HA 0.497 4.844 4.350 -0.005 0.000 0.195 -3 E C 0.901 177.501 176.600 -0.000 0.000 1.029 -3 E CA 0.966 57.365 56.400 -0.002 0.000 0.865 -3 E CB 0.178 29.876 29.700 -0.003 0.000 0.833 -3 E HN 0.531 nan 8.360 nan 0.000 0.510 -2 G N -0.268 108.533 108.800 0.002 0.000 2.422 -2 G HA2 -0.137 3.819 3.960 -0.005 0.000 0.607 -2 G HA3 -0.137 3.819 3.960 -0.005 0.000 0.607 -2 G C -0.842 174.060 174.900 0.003 0.000 1.270 -2 G CA -0.473 44.629 45.100 0.004 0.000 0.992 -2 G HN 0.137 nan 8.290 nan 0.000 0.499 39 R N 0.877 121.373 120.500 -0.007 0.000 2.771 39 R HA 0.500 4.837 4.340 -0.005 0.000 0.274 39 R C -1.246 175.051 176.300 -0.003 0.000 0.987 39 R CA -1.057 55.030 56.100 -0.021 0.000 0.908 39 R CB 1.578 31.846 30.300 -0.053 0.000 1.213 39 R HN 0.510 nan 8.270 nan 0.000 0.468 40 L N 2.099 123.312 121.223 -0.016 0.000 2.499 40 L HA 0.048 4.385 4.340 -0.005 0.000 0.273 40 L C -0.521 176.365 176.870 0.026 0.000 1.195 40 L CA 0.706 55.549 54.840 0.004 0.000 0.882 40 L CB -0.171 41.877 42.059 -0.018 0.000 1.133 40 L HN 0.516 nan 8.230 nan 0.000 0.483 41 H N 4.584 123.630 119.070 -0.041 0.000 2.685 41 H HA 0.503 5.056 4.556 -0.004 0.000 0.307 41 H C -0.532 174.785 175.328 -0.020 0.000 1.017 41 H CA -0.589 55.435 56.048 -0.040 0.000 1.237 41 H CB 0.470 30.216 29.762 -0.027 0.000 1.409 41 H HN 0.693 nan 8.280 nan 0.000 0.488 42 R N 3.343 123.693 120.500 -0.250 0.000 2.560 42 R HA 0.398 4.735 4.340 -0.005 0.000 0.270 42 R C 0.020 176.262 176.300 -0.098 0.000 1.074 42 R CA -0.825 55.206 56.100 -0.116 0.000 1.140 42 R CB 1.136 31.386 30.300 -0.084 0.000 1.073 42 R HN 0.559 nan 8.270 nan 0.000 0.527 43 R N 0.492 121.002 120.500 0.016 0.000 2.490 43 R HA 0.334 4.671 4.340 -0.005 0.000 0.278 43 R C -0.652 175.724 176.300 0.128 0.000 1.069 43 R CA -0.410 55.734 56.100 0.073 0.000 1.080 43 R CB 1.020 31.311 30.300 -0.015 0.000 1.030 43 R HN 0.235 nan 8.270 nan 0.000 0.491 44 V N 3.267 123.292 119.914 0.185 0.000 2.638 44 V HA 0.386 4.502 4.120 -0.005 0.000 0.306 44 V C -0.204 175.972 176.094 0.138 0.000 1.052 44 V CA -0.779 61.629 62.300 0.181 0.000 0.885 44 V CB 1.771 33.791 31.823 0.328 0.000 0.999 44 V HN 0.633 nan 8.190 nan 0.000 0.424 45 V N 2.464 122.436 119.914 0.096 0.000 3.113 45 V HA 0.728 4.844 4.120 -0.005 0.000 0.316 45 V C -0.624 175.476 176.094 0.011 0.000 1.125 45 V CA -1.004 61.335 62.300 0.065 0.000 1.026 45 V CB 2.360 34.243 31.823 0.100 0.000 1.080 45 V HN 0.656 nan 8.190 nan 0.000 0.444 46 I N 1.999 122.574 120.570 0.008 0.000 2.362 46 I HA 0.480 4.646 4.170 -0.005 0.000 0.289 46 I C 0.908 177.025 176.117 0.001 0.000 0.994 46 I CA -0.014 61.292 61.300 0.009 0.000 1.158 46 I CB 2.114 40.132 38.000 0.030 0.000 1.315 46 I HN 0.974 nan 8.210 nan 0.000 0.451 47 T N 0.513 115.036 114.554 -0.051 0.000 3.040 47 T HA 0.420 4.767 4.350 -0.005 0.000 0.266 47 T C 0.422 175.050 174.700 -0.121 0.000 1.005 47 T CA -0.320 61.681 62.100 -0.166 0.000 0.906 47 T CB 0.536 69.305 68.868 -0.165 0.000 1.082 47 T HN 0.696 nan 8.240 nan 0.000 0.531 48 G N 0.553 109.385 108.800 0.054 0.000 2.732 48 G HA2 0.644 4.600 3.960 -0.005 0.000 0.296 48 G HA3 0.644 4.600 3.960 -0.005 0.000 0.296 48 G C -1.968 172.995 174.900 0.105 0.000 1.448 48 G CA -0.837 44.336 45.100 0.122 0.000 0.911 48 G HN 0.336 nan 8.290 nan 0.000 0.528 49 I N 0.643 121.252 120.570 0.064 0.000 2.569 49 I HA 0.610 4.777 4.170 -0.005 0.000 0.290 49 I C 0.224 176.295 176.117 -0.077 0.000 1.088 49 I CA -0.783 60.472 61.300 -0.075 0.000 1.047 49 I CB 2.717 40.580 38.000 -0.228 0.000 1.237 49 I HN 0.692 nan 8.210 nan 0.000 0.421 50 G N 6.919 115.668 108.800 -0.085 0.000 2.544 50 G HA2 0.775 4.731 3.960 -0.005 0.000 0.313 50 G HA3 0.775 4.731 3.960 -0.005 0.000 0.313 50 G C -1.280 173.560 174.900 -0.101 0.000 1.316 50 G CA -0.395 44.658 45.100 -0.078 0.000 0.944 50 G HN 0.398 nan 8.290 nan 0.000 0.489 51 L N 2.106 123.281 121.223 -0.079 0.000 2.381 51 L HA 0.548 4.884 4.340 -0.005 0.000 0.274 51 L C -0.680 176.134 176.870 -0.092 0.000 0.988 51 L CA -1.127 53.660 54.840 -0.087 0.000 0.824 51 L CB 2.605 44.645 42.059 -0.031 0.000 1.263 51 L HN 0.209 nan 8.230 nan 0.000 0.410 52 V N 1.978 121.793 119.914 -0.164 0.000 2.325 52 V HA 0.553 4.669 4.120 -0.005 0.000 0.280 52 V C -0.001 175.978 176.094 -0.192 0.000 1.016 52 V CA -0.269 61.886 62.300 -0.242 0.000 0.818 52 V CB 1.544 33.059 31.823 -0.513 0.000 1.019 52 V HN 0.929 nan 8.190 nan 0.000 0.434 53 T N 2.232 116.730 114.554 -0.094 0.000 2.841 53 T HA 0.532 4.879 4.350 -0.005 0.000 0.296 53 T C -2.602 172.097 174.700 -0.002 0.000 1.166 53 T CA -1.968 60.104 62.100 -0.047 0.000 1.007 53 T CB 2.543 71.416 68.868 0.009 0.000 1.253 53 T HN 0.184 nan 8.240 nan 0.000 0.511 54 P HA 0.145 nan 4.420 nan 0.000 0.225 54 P C 1.305 178.631 177.300 0.043 0.000 1.148 54 P CA 0.549 63.669 63.100 0.033 0.000 0.779 54 P CB 0.002 31.708 31.700 0.010 0.000 0.780 55 L N -2.696 118.557 121.223 0.051 0.000 2.492 55 L HA 0.233 4.570 4.340 -0.005 0.000 0.223 55 L C 1.209 178.113 176.870 0.057 0.000 1.132 55 L CA 0.410 55.279 54.840 0.049 0.000 0.850 55 L CB -0.511 41.584 42.059 0.061 0.000 0.966 55 L HN 0.125 nan 8.230 nan 0.000 0.454 56 G N -0.876 107.963 108.800 0.065 0.000 2.334 56 G HA2 0.012 3.969 3.960 -0.005 0.000 0.315 56 G HA3 0.012 3.969 3.960 -0.005 0.000 0.315 56 G C -1.529 173.417 174.900 0.078 0.000 1.284 56 G CA -0.772 44.374 45.100 0.078 0.000 0.985 56 G HN -0.270 nan 8.290 nan 0.000 0.504 57 V N 0.737 120.715 119.914 0.106 0.000 2.555 57 V HA 0.899 5.016 4.120 -0.005 0.000 0.302 57 V C 0.825 176.989 176.094 0.116 0.000 1.038 57 V CA 0.835 63.203 62.300 0.114 0.000 0.887 57 V CB 0.851 32.801 31.823 0.212 0.000 0.991 57 V HN 2.763 nan 8.190 nan 0.000 0.434 58 G N 3.126 111.980 108.800 0.090 0.000 3.069 58 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.686 58 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.686 58 G C 0.108 175.040 174.900 0.053 0.000 1.161 58 G CA -0.252 44.898 45.100 0.083 0.000 0.804 58 G HN 0.768 nan 8.290 nan 0.000 0.608 59 T N 2.135 116.674 114.554 -0.025 0.000 2.529 59 T HA -0.168 4.179 4.350 -0.005 0.000 0.261 59 T C 1.934 176.579 174.700 -0.091 0.000 1.110 59 T CA 2.041 64.044 62.100 -0.162 0.000 1.192 59 T CB -0.304 68.300 68.868 -0.440 0.000 0.864 59 T HN 0.707 nan 8.240 nan 0.000 0.407 60 H N 0.748 119.930 119.070 0.186 0.000 2.462 60 H HA 0.181 4.734 4.556 -0.005 0.000 0.292 60 H C 2.377 177.830 175.328 0.209 0.000 1.049 60 H CA 0.612 56.801 56.048 0.236 0.000 1.334 60 H CB -0.652 29.252 29.762 0.236 0.000 1.404 60 H HN 0.211 nan 8.280 nan 0.000 0.544 61 L N 0.540 121.898 121.223 0.225 0.000 2.012 61 L HA -0.178 4.159 4.340 -0.005 0.000 0.210 61 L C 2.276 179.225 176.870 0.131 0.000 1.073 61 L CA 1.061 55.993 54.840 0.153 0.000 0.748 61 L CB -0.320 41.812 42.059 0.121 0.000 0.891 61 L HN -0.028 nan 8.230 nan 0.000 0.431 62 V N -0.802 119.203 119.914 0.151 0.000 2.358 62 V HA -0.307 3.809 4.120 -0.005 0.000 0.246 62 V C 2.084 178.263 176.094 0.141 0.000 1.047 62 V CA 2.123 64.511 62.300 0.147 0.000 1.035 62 V CB -0.843 31.098 31.823 0.196 0.000 0.658 62 V HN 0.737 nan 8.190 nan 0.000 0.452 63 W N 1.293 122.606 121.300 0.021 0.000 2.338 63 W HA -0.211 4.445 4.660 -0.006 0.000 0.304 63 W C 2.040 178.494 176.519 -0.109 0.000 1.212 63 W CA 2.037 59.351 57.345 -0.052 0.000 1.264 63 W CB -0.214 29.276 29.460 0.049 0.000 1.142 63 W HN 0.351 nan 8.180 nan 0.000 0.512 64 D N -0.052 120.342 120.400 -0.009 0.000 2.117 64 D HA -0.174 4.462 4.640 -0.005 0.000 0.197 64 D C 2.248 178.421 176.300 -0.211 0.000 0.987 64 D CA 1.631 55.545 54.000 -0.143 0.000 0.829 64 D CB -0.446 40.353 40.800 -0.001 0.000 0.961 64 D HN 0.266 nan 8.370 nan 0.000 0.460 65 R N -0.160 120.258 120.500 -0.138 0.000 2.075 65 R HA -0.050 4.287 4.340 -0.005 0.000 0.232 65 R C 2.283 178.447 176.300 -0.226 0.000 1.126 65 R CA 0.399 56.417 56.100 -0.136 0.000 0.963 65 R CB -0.398 29.865 30.300 -0.062 0.000 0.858 65 R HN 0.137 nan 8.270 nan 0.000 0.435 66 L N 1.068 122.095 121.223 -0.327 0.000 1.994 66 L HA -0.166 4.171 4.340 -0.005 0.000 0.208 66 L C 1.984 178.534 176.870 -0.534 0.000 1.071 66 L CA 1.727 56.286 54.840 -0.468 0.000 0.745 66 L CB -0.314 41.309 42.059 -0.727 0.000 0.892 66 L HN 0.094 nan 8.230 nan 0.000 0.431 67 I N 0.075 120.211 120.570 -0.724 0.000 2.361 67 I HA -0.154 4.013 4.170 -0.005 0.000 0.251 67 I C 2.353 178.247 176.117 -0.370 0.000 1.133 67 I CA 1.407 62.314 61.300 -0.655 0.000 1.413 67 I CB -2.119 35.371 38.000 -0.851 0.000 1.073 67 I HN 0.457 nan 8.210 nan 0.000 0.424 68 G N -0.152 108.469 108.800 -0.298 0.000 2.848 68 G HA2 0.145 4.102 3.960 -0.005 0.000 0.208 68 G HA3 0.145 4.102 3.960 -0.005 0.000 0.208 68 G C 1.342 176.150 174.900 -0.154 0.000 1.152 68 G CA 0.565 45.552 45.100 -0.188 0.000 0.789 68 G HN 0.574 nan 8.290 nan 0.000 0.531 69 G N -0.348 108.345 108.800 -0.180 0.000 2.137 69 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.237 69 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.237 69 G C 0.069 174.903 174.900 -0.110 0.000 1.002 69 G CA 0.240 45.258 45.100 -0.136 0.000 0.702 69 G HN 0.567 nan 8.290 nan 0.000 0.515 70 E N -0.148 119.981 120.200 -0.118 0.000 2.345 70 E HA 0.621 4.968 4.350 -0.005 0.000 0.259 70 E C 0.093 176.647 176.600 -0.076 0.000 1.117 70 E CA 0.119 56.469 56.400 -0.084 0.000 0.913 70 E CB 1.488 31.145 29.700 -0.072 0.000 1.057 70 E HN 0.206 nan 8.360 nan 0.000 0.432 71 S N -0.900 114.769 115.700 -0.051 0.000 2.546 71 S HA 0.533 5.000 4.470 -0.005 0.000 0.274 71 S C 0.025 174.614 174.600 -0.020 0.000 1.121 71 S CA -0.385 57.791 58.200 -0.041 0.000 0.887 71 S CB 1.601 64.774 63.200 -0.046 0.000 1.094 71 S HN 0.576 nan 8.310 nan 0.000 0.474 72 G N 2.296 111.090 108.800 -0.010 0.000 3.277 72 G HA2 0.281 4.237 3.960 -0.005 0.000 0.243 72 G HA3 0.281 4.237 3.960 -0.005 0.000 0.243 72 G C 0.095 174.999 174.900 0.006 0.000 1.107 72 G CA -0.210 44.895 45.100 0.009 0.000 0.771 72 G HN 0.651 nan 8.290 nan 0.000 0.544 73 I N 2.001 122.562 120.570 -0.015 0.000 2.471 73 I HA 0.311 4.478 4.170 -0.005 0.000 0.286 73 I C 0.397 176.509 176.117 -0.009 0.000 1.079 73 I CA -0.369 60.915 61.300 -0.027 0.000 1.398 73 I CB 1.284 39.256 38.000 -0.046 0.000 1.403 73 I HN -0.034 nan 8.210 nan 0.000 0.530 74 V N 1.717 121.635 119.914 0.007 0.000 3.167 74 V HA 0.568 4.685 4.120 -0.005 0.000 0.310 74 V C -0.068 176.037 176.094 0.019 0.000 1.207 74 V CA -0.861 61.457 62.300 0.030 0.000 1.059 74 V CB 1.652 33.523 31.823 0.081 0.000 1.079 74 V HN 0.614 nan 8.190 nan 0.000 0.446 75 S N 1.469 117.181 115.700 0.020 0.000 2.564 75 S HA 0.503 4.970 4.470 -0.005 0.000 0.278 75 S C -0.021 174.601 174.600 0.035 0.000 1.333 75 S CA -0.401 57.804 58.200 0.008 0.000 1.048 75 S CB 0.356 63.560 63.200 0.006 0.000 0.900 75 S HN 0.628 nan 8.310 nan 0.000 0.505 76 L N 3.099 124.315 121.223 -0.013 0.000 2.499 76 L HA 0.188 4.525 4.340 -0.005 0.000 0.273 76 L C -0.036 176.847 176.870 0.022 0.000 1.195 76 L CA -0.347 54.468 54.840 -0.041 0.000 0.882 76 L CB 0.212 42.114 42.059 -0.260 0.000 1.133 76 L HN 0.455 nan 8.230 nan 0.000 0.483 77 V N 0.429 120.379 119.914 0.060 0.000 2.555 77 V HA 1.037 5.154 4.120 -0.005 0.000 0.302 77 V C 0.078 176.282 176.094 0.184 0.000 1.038 77 V CA -0.312 62.036 62.300 0.080 0.000 0.887 77 V CB 1.221 33.053 31.823 0.015 0.000 0.991 77 V HN 0.973 nan 8.190 nan 0.000 0.434 78 G N 3.074 111.984 108.800 0.183 0.000 2.634 78 G HA2 0.108 4.065 3.960 -0.005 0.000 0.568 78 G HA3 0.108 4.065 3.960 -0.005 0.000 0.568 78 G C -0.427 174.576 174.900 0.172 0.000 1.495 78 G CA -0.168 45.050 45.100 0.197 0.000 0.903 78 G HN 0.832 nan 8.290 nan 0.000 0.646 79 E N 0.679 120.922 120.200 0.072 0.000 2.268 79 E HA -0.064 4.283 4.350 -0.005 0.000 0.195 79 E C 2.338 178.939 176.600 0.001 0.000 0.995 79 E CA 1.319 57.744 56.400 0.041 0.000 0.836 79 E CB 0.148 29.859 29.700 0.018 0.000 0.763 79 E HN 0.755 nan 8.360 nan 0.000 0.491 80 E N 0.186 120.335 120.200 -0.085 0.000 2.409 80 E HA -0.203 4.144 4.350 -0.005 0.000 0.198 80 E C 0.637 177.074 176.600 -0.272 0.000 1.024 80 E CA 0.954 57.222 56.400 -0.220 0.000 0.861 80 E CB -0.256 29.233 29.700 -0.352 0.000 0.788 80 E HN 0.467 nan 8.360 nan 0.000 0.521 81 Y N 1.787 122.109 120.300 0.038 0.000 2.457 81 Y HA 0.165 4.712 4.550 -0.005 0.000 0.263 81 Y C 2.181 178.098 175.900 0.029 0.000 1.164 81 Y CA 0.252 58.376 58.100 0.039 0.000 1.274 81 Y CB 0.316 38.805 38.460 0.049 0.000 1.097 81 Y HN 0.095 nan 8.280 nan 0.000 0.523 82 K N -0.165 120.310 120.400 0.125 0.000 2.147 82 K HA -0.160 4.156 4.320 -0.005 0.000 0.205 82 K C 1.868 178.508 176.600 0.067 0.000 1.049 82 K CA 1.878 58.217 56.287 0.086 0.000 0.936 82 K CB -0.456 32.077 32.500 0.054 0.000 0.722 82 K HN 0.238 nan 8.250 nan 0.000 0.446 83 S N 1.568 117.303 115.700 0.058 0.000 2.470 83 S HA 0.036 4.503 4.470 -0.005 0.000 0.225 83 S C 1.220 175.852 174.600 0.053 0.000 1.006 83 S CA -0.162 58.065 58.200 0.044 0.000 0.934 83 S CB -0.805 62.413 63.200 0.030 0.000 0.778 83 S HN 0.479 nan 8.310 nan 0.000 0.517 84 I N -0.700 119.918 120.570 0.079 0.000 2.581 84 I HA 0.430 4.597 4.170 -0.005 0.000 0.288 84 I C -1.986 174.169 176.117 0.062 0.000 1.047 84 I CA -2.291 59.058 61.300 0.081 0.000 1.374 84 I CB 0.690 38.765 38.000 0.125 0.000 1.423 84 I HN -0.185 nan 8.210 nan 0.000 0.549 85 P HA -0.004 nan 4.420 nan 0.000 0.223 85 P C 0.485 177.789 177.300 0.006 0.000 1.151 85 P CA 0.363 63.476 63.100 0.021 0.000 0.787 85 P CB -0.092 31.615 31.700 0.013 0.000 0.788 86 C N 0.901 120.203 119.300 0.003 0.000 2.536 86 C HA 0.391 4.848 4.460 -0.005 0.000 0.396 86 C C 1.651 176.620 174.990 -0.035 0.000 1.279 86 C CA 0.483 59.481 59.018 -0.034 0.000 2.148 86 C CB -0.369 27.338 27.740 -0.055 0.000 2.584 86 C HN 0.354 nan 8.230 nan 0.000 0.579 87 S N 2.780 118.445 115.700 -0.058 0.000 2.847 87 S HA 0.326 4.792 4.470 -0.005 0.000 0.254 87 S C -0.289 174.264 174.600 -0.079 0.000 1.039 87 S CA 0.214 58.380 58.200 -0.055 0.000 1.113 87 S CB -0.515 62.671 63.200 -0.024 0.000 1.092 87 S HN 1.470 nan 8.310 nan 0.000 0.620 88 V N -2.074 117.775 119.914 -0.107 0.000 3.078 88 V HA 1.062 5.179 4.120 -0.005 0.000 0.311 88 V C -0.491 175.505 176.094 -0.163 0.000 1.138 88 V CA -0.424 61.813 62.300 -0.106 0.000 1.007 88 V CB 1.091 32.865 31.823 -0.082 0.000 1.045 88 V HN 0.760 nan 8.190 nan 0.000 0.432 89 A N 1.606 124.321 122.820 -0.175 0.000 2.564 89 A HA 1.031 5.348 4.320 -0.005 0.000 0.291 89 A C -0.685 176.738 177.584 -0.268 0.000 1.102 89 A CA -0.427 51.435 52.037 -0.290 0.000 0.660 89 A CB 1.130 19.825 19.000 -0.508 0.000 1.283 89 A HN 2.609 nan 8.150 nan 0.000 0.430 90 A N 0.208 122.830 122.820 -0.329 0.000 2.340 90 A HA 0.705 5.022 4.320 -0.005 0.000 0.297 90 A C -1.513 175.918 177.584 -0.254 0.000 1.195 90 A CA -0.235 51.687 52.037 -0.193 0.000 0.769 90 A CB 0.143 19.080 19.000 -0.105 0.000 1.163 90 A HN 0.802 nan 8.150 nan 0.000 0.472 91 Y N 1.229 121.517 120.300 -0.020 0.000 2.387 91 Y HA 0.406 4.953 4.550 -0.005 0.000 0.330 91 Y C 0.642 176.543 175.900 0.002 0.000 1.133 91 Y CA -0.625 57.471 58.100 -0.007 0.000 1.152 91 Y CB 1.670 40.133 38.460 0.006 0.000 1.215 91 Y HN 0.400 nan 8.280 nan 0.000 0.466 92 V N 6.131 126.149 119.914 0.174 0.000 2.493 92 V HA 0.045 4.162 4.120 -0.005 0.000 0.292 92 V C -1.921 174.269 176.094 0.160 0.000 1.016 92 V CA -1.429 60.938 62.300 0.111 0.000 1.097 92 V CB -0.066 31.774 31.823 0.028 0.000 0.947 92 V HN 0.544 nan 8.190 nan 0.000 0.479 93 P HA 0.267 nan 4.420 nan 0.000 0.271 93 P C -0.554 176.843 177.300 0.161 0.000 1.220 93 P CA -0.149 63.025 63.100 0.124 0.000 0.768 93 P CB 0.675 32.433 31.700 0.097 0.000 0.848 94 R N 1.660 122.239 120.500 0.132 0.000 2.664 94 R HA 0.817 5.153 4.340 -0.005 0.000 0.286 94 R C 0.430 176.776 176.300 0.076 0.000 0.967 94 R CA -0.416 55.768 56.100 0.140 0.000 0.933 94 R CB 2.012 32.388 30.300 0.127 0.000 1.146 94 R HN 0.791 nan 8.270 nan 0.000 0.468 95 G N -0.443 108.391 108.800 0.056 0.000 2.362 95 G HA2 -0.066 3.891 3.960 -0.005 0.000 0.288 95 G HA3 -0.066 3.891 3.960 -0.005 0.000 0.288 95 G C -0.266 174.642 174.900 0.014 0.000 1.305 95 G CA -0.177 44.938 45.100 0.024 0.000 0.910 95 G HN 0.496 nan 8.290 nan 0.000 0.518 96 S N -0.804 114.899 115.700 0.004 0.000 2.540 96 S HA 0.292 4.759 4.470 -0.005 0.000 0.218 96 S C 0.126 174.732 174.600 0.010 0.000 0.977 96 S CA 0.490 58.686 58.200 -0.006 0.000 0.918 96 S CB 0.247 63.435 63.200 -0.020 0.000 0.806 96 S HN 0.513 nan 8.310 nan 0.000 0.496 97 D N 3.191 123.606 120.400 0.024 0.000 2.400 97 D HA 0.409 5.046 4.640 -0.005 0.000 0.238 97 D C 0.526 176.854 176.300 0.047 0.000 1.157 97 D CA 0.531 54.550 54.000 0.032 0.000 0.889 97 D CB 0.207 41.028 40.800 0.034 0.000 1.199 97 D HN 0.536 nan 8.370 nan 0.000 0.436 98 E N -0.028 120.201 120.200 0.048 0.000 2.465 98 E HA 0.411 4.757 4.350 -0.005 0.000 0.260 98 E C 1.333 177.980 176.600 0.077 0.000 0.980 98 E CA 0.070 56.509 56.400 0.064 0.000 0.927 98 E CB -0.219 29.516 29.700 0.058 0.000 0.934 98 E HN 0.767 nan 8.360 nan 0.000 0.459 99 G N 1.753 110.614 108.800 0.101 0.000 2.213 99 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.236 99 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.236 99 G C 0.540 175.516 174.900 0.127 0.000 0.991 99 G CA 0.412 45.577 45.100 0.108 0.000 0.629 99 G HN 0.766 nan 8.290 nan 0.000 0.517 100 Q N -0.731 119.148 119.800 0.132 0.000 2.193 100 Q HA 0.662 4.999 4.340 -0.005 0.000 0.246 100 Q C -0.910 175.243 176.000 0.254 0.000 0.959 100 Q CA -0.956 54.944 55.803 0.161 0.000 0.904 100 Q CB 1.515 30.319 28.738 0.109 0.000 1.238 100 Q HN 0.206 nan 8.270 nan 0.000 0.469 101 F N 2.435 122.443 119.950 0.097 0.000 2.391 101 F HA 0.273 4.797 4.527 -0.005 0.000 0.359 101 F C -0.512 175.364 175.800 0.128 0.000 1.122 101 F CA -0.876 57.207 58.000 0.138 0.000 1.120 101 F CB 0.555 39.626 39.000 0.117 0.000 1.142 101 F HN 0.373 nan 8.300 nan 0.000 0.483 102 N N 5.143 123.672 118.700 -0.285 0.000 2.564 102 N HA 0.158 4.894 4.740 -0.005 0.000 0.248 102 N C 0.589 175.771 175.510 -0.547 0.000 0.986 102 N CA -0.219 52.627 53.050 -0.339 0.000 0.921 102 N CB 0.643 39.024 38.487 -0.177 0.000 1.136 102 N HN 0.732 nan 8.380 nan 0.000 0.509 103 E N 1.363 121.192 120.200 -0.617 0.000 2.130 103 E HA -0.222 4.125 4.350 -0.005 0.000 0.196 103 E C 0.772 177.280 176.600 -0.153 0.000 0.998 103 E CA 1.039 57.194 56.400 -0.409 0.000 0.806 103 E CB 0.214 29.805 29.700 -0.181 0.000 0.738 103 E HN 0.638 nan 8.360 nan 0.000 0.459 104 Q N 0.573 120.268 119.800 -0.175 0.000 2.297 104 Q HA -0.128 4.209 4.340 -0.005 0.000 0.208 104 Q C 1.564 177.442 176.000 -0.203 0.000 0.981 104 Q CA 0.818 56.538 55.803 -0.138 0.000 0.876 104 Q CB -0.271 28.395 28.738 -0.120 0.000 0.921 104 Q HN 0.275 nan 8.270 nan 0.000 0.446 105 N N -0.406 118.073 118.700 -0.368 0.000 2.381 105 N HA -0.085 4.652 4.740 -0.005 0.000 0.182 105 N C 0.863 175.936 175.510 -0.728 0.000 1.025 105 N CA 0.934 53.603 53.050 -0.635 0.000 0.888 105 N CB -0.046 37.841 38.487 -1.001 0.000 0.965 105 N HN 0.262 nan 8.380 nan 0.000 0.438 106 F N -1.379 118.555 119.950 -0.026 0.000 2.699 106 F HA 0.324 4.848 4.527 -0.005 0.000 0.295 106 F C 0.418 176.232 175.800 0.023 0.000 1.052 106 F CA -0.173 57.852 58.000 0.043 0.000 1.239 106 F CB 0.510 39.574 39.000 0.107 0.000 1.018 106 F HN -0.318 nan 8.300 nan 0.000 0.627 107 V N 0.447 120.449 119.914 0.146 0.000 2.789 107 V HA 0.424 4.541 4.120 -0.005 0.000 0.311 107 V C -0.083 176.015 176.094 0.006 0.000 1.073 107 V CA -1.459 60.884 62.300 0.072 0.000 0.921 107 V CB 1.763 33.636 31.823 0.083 0.000 1.009 107 V HN 0.165 nan 8.190 nan 0.000 0.426 108 S N 2.457 118.149 115.700 -0.014 0.000 2.593 108 S HA 0.238 4.705 4.470 -0.005 0.000 0.269 108 S C 0.958 175.540 174.600 -0.029 0.000 1.334 108 S CA -0.167 58.016 58.200 -0.029 0.000 1.015 108 S CB 1.088 64.268 63.200 -0.033 0.000 0.912 108 S HN 0.713 nan 8.310 nan 0.000 0.541 109 K N 1.359 121.741 120.400 -0.029 0.000 2.103 109 K HA -0.095 4.222 4.320 -0.005 0.000 0.207 109 K C 2.299 178.883 176.600 -0.027 0.000 1.048 109 K CA 1.877 58.150 56.287 -0.024 0.000 0.930 109 K CB -0.971 31.517 32.500 -0.020 0.000 0.716 109 K HN 0.666 nan 8.250 nan 0.000 0.444 110 S N 0.090 115.771 115.700 -0.032 0.000 2.383 110 S HA -0.115 4.352 4.470 -0.005 0.000 0.227 110 S C 1.268 175.816 174.600 -0.087 0.000 1.026 110 S CA 1.537 59.713 58.200 -0.041 0.000 0.981 110 S CB -0.387 62.796 63.200 -0.028 0.000 0.818 110 S HN 0.372 nan 8.310 nan 0.000 0.472 111 D N 1.110 121.456 120.400 -0.089 0.000 2.224 111 D HA 0.075 4.712 4.640 -0.005 0.000 0.205 111 D C 1.787 178.013 176.300 -0.124 0.000 0.965 111 D CA 0.572 54.492 54.000 -0.132 0.000 0.852 111 D CB -0.346 40.401 40.800 -0.089 0.000 0.947 111 D HN 0.454 nan 8.370 nan 0.000 0.494 112 I N 0.867 121.397 120.570 -0.066 0.000 2.194 112 I HA -0.314 3.853 4.170 -0.005 0.000 0.246 112 I C 2.089 178.177 176.117 -0.048 0.000 1.093 112 I CA 1.318 62.598 61.300 -0.034 0.000 1.355 112 I CB -0.101 37.894 38.000 -0.008 0.000 1.046 112 I HN -0.051 nan 8.210 nan 0.000 0.413 113 K N 0.358 120.718 120.400 -0.066 0.000 2.209 113 K HA -0.122 4.194 4.320 -0.005 0.000 0.204 113 K C 1.918 178.460 176.600 -0.096 0.000 1.048 113 K CA 1.653 57.915 56.287 -0.041 0.000 0.940 113 K CB -0.153 32.346 32.500 -0.003 0.000 0.729 113 K HN 0.418 nan 8.250 nan 0.000 0.451 114 S N -0.329 115.184 115.700 -0.312 0.000 2.575 114 S HA 0.175 4.642 4.470 -0.005 0.000 0.215 114 S C 0.574 175.064 174.600 -0.183 0.000 0.966 114 S CA -0.230 57.662 58.200 -0.514 0.000 0.911 114 S CB 0.001 62.472 63.200 -1.214 0.000 0.780 114 S HN 0.031 nan 8.310 nan 0.000 0.514 115 M N 1.873 121.419 119.600 -0.089 0.000 2.518 115 M HA 0.449 4.926 4.480 -0.005 0.000 0.300 115 M C -0.353 175.959 176.300 0.021 0.000 1.175 115 M CA -0.647 54.638 55.300 -0.024 0.000 0.890 115 M CB 2.570 35.158 32.600 -0.020 0.000 1.710 115 M HN 0.206 nan 8.290 nan 0.000 0.453 116 S N 0.022 115.742 115.700 0.033 0.000 2.632 116 S HA 0.239 4.706 4.470 -0.005 0.000 0.267 116 S C 1.021 175.657 174.600 0.059 0.000 1.276 116 S CA -0.200 58.030 58.200 0.050 0.000 0.998 116 S CB 1.577 64.802 63.200 0.042 0.000 0.953 116 S HN 0.786 nan 8.310 nan 0.000 0.547 117 S N 1.949 117.693 115.700 0.073 0.000 2.365 117 S HA -0.045 4.421 4.470 -0.005 0.000 0.225 117 S C -0.806 173.834 174.600 0.066 0.000 1.039 117 S CA 1.737 59.991 58.200 0.090 0.000 1.033 117 S CB -1.583 61.677 63.200 0.099 0.000 0.887 117 S HN 0.748 nan 8.310 nan 0.000 0.447 118 P HA -0.010 nan 4.420 nan 0.000 0.217 118 P C 1.448 178.749 177.300 0.003 0.000 1.150 118 P CA 1.355 64.457 63.100 0.004 0.000 0.832 118 P CB -0.490 31.211 31.700 0.000 0.000 0.787 119 T N -0.061 114.506 114.554 0.021 0.000 2.708 119 T HA -0.106 4.241 4.350 -0.005 0.000 0.266 119 T C 1.804 176.530 174.700 0.043 0.000 1.037 119 T CA 1.171 63.285 62.100 0.024 0.000 1.146 119 T CB -0.877 68.005 68.868 0.024 0.000 0.865 119 T HN 0.070 nan 8.240 nan 0.000 0.435 120 I N 0.685 121.302 120.570 0.078 0.000 2.226 120 I HA -0.184 3.983 4.170 -0.005 0.000 0.245 120 I C 2.516 178.731 176.117 0.163 0.000 1.100 120 I CA 1.341 62.730 61.300 0.147 0.000 1.374 120 I CB -0.383 37.736 38.000 0.199 0.000 1.057 120 I HN 0.253 nan 8.210 nan 0.000 0.413 121 M N 0.242 119.873 119.600 0.052 0.000 2.159 121 M HA -0.187 4.290 4.480 -0.005 0.000 0.263 121 M C 2.551 178.735 176.300 -0.194 0.000 1.063 121 M CA 1.926 57.103 55.300 -0.204 0.000 1.110 121 M CB -0.509 31.913 32.600 -0.296 0.000 1.374 121 M HN 0.325 nan 8.290 nan 0.000 0.411 122 A N 0.633 123.394 122.820 -0.100 0.000 1.933 122 A HA -0.126 4.191 4.320 -0.005 0.000 0.218 122 A C 2.058 179.598 177.584 -0.072 0.000 1.175 122 A CA 1.397 53.382 52.037 -0.086 0.000 0.628 122 A CB -0.850 18.127 19.000 -0.039 0.000 0.814 122 A HN 0.449 nan 8.150 nan 0.000 0.444 123 I N -0.299 120.259 120.570 -0.019 0.000 2.179 123 I HA -0.217 3.950 4.170 -0.005 0.000 0.242 123 I C 2.727 178.756 176.117 -0.145 0.000 1.088 123 I CA 1.187 62.511 61.300 0.041 0.000 1.357 123 I CB -0.642 37.439 38.000 0.136 0.000 1.051 123 I HN 0.394 nan 8.210 nan 0.000 0.409 124 G N 0.434 108.987 108.800 -0.412 0.000 2.446 124 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.217 124 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.217 124 G C 1.857 176.404 174.900 -0.588 0.000 1.168 124 G CA 0.893 45.298 45.100 -1.159 0.000 0.771 124 G HN 0.498 nan 8.290 nan 0.000 0.551 125 A N 1.087 123.700 122.820 -0.344 0.000 1.902 125 A HA 0.263 4.580 4.320 -0.005 0.000 0.217 125 A C 2.818 180.300 177.584 -0.170 0.000 1.181 125 A CA 2.350 54.254 52.037 -0.222 0.000 0.623 125 A CB -0.790 18.093 19.000 -0.195 0.000 0.818 125 A HN 0.815 nan 8.150 nan 0.000 0.443 126 A N -0.456 122.263 122.820 -0.167 0.000 1.898 126 A HA -0.164 4.153 4.320 -0.005 0.000 0.216 126 A C 2.028 179.460 177.584 -0.255 0.000 1.181 126 A CA 1.772 53.707 52.037 -0.170 0.000 0.620 126 A CB -0.552 18.367 19.000 -0.134 0.000 0.819 126 A HN 0.666 nan 8.150 nan 0.000 0.442 127 E N -0.103 119.933 120.200 -0.274 0.000 2.085 127 E HA -0.182 4.165 4.350 -0.005 0.000 0.194 127 E C 1.921 178.506 176.600 -0.025 0.000 0.994 127 E CA 1.251 57.523 56.400 -0.214 0.000 0.801 127 E CB -0.223 29.553 29.700 0.127 0.000 0.743 127 E HN 0.630 nan 8.360 nan 0.000 0.453 128 L N 0.249 121.474 121.223 0.004 0.000 2.083 128 L HA -0.154 4.182 4.340 -0.005 0.000 0.209 128 L C 2.660 179.541 176.870 0.018 0.000 1.083 128 L CA 1.005 55.880 54.840 0.058 0.000 0.752 128 L CB -0.460 41.630 42.059 0.051 0.000 0.899 128 L HN 0.220 nan 8.230 nan 0.000 0.433 129 A N -0.256 122.542 122.820 -0.036 0.000 1.902 129 A HA -0.224 4.092 4.320 -0.005 0.000 0.217 129 A C 2.309 179.882 177.584 -0.019 0.000 1.181 129 A CA 1.709 53.727 52.037 -0.032 0.000 0.623 129 A CB -0.455 18.510 19.000 -0.058 0.000 0.818 129 A HN 0.320 nan 8.150 nan 0.000 0.443 130 M N -0.772 118.800 119.600 -0.047 0.000 2.175 130 M HA -0.151 4.326 4.480 -0.005 0.000 0.264 130 M C 2.110 178.382 176.300 -0.047 0.000 1.063 130 M CA 1.584 56.847 55.300 -0.061 0.000 1.119 130 M CB -0.265 32.270 32.600 -0.108 0.000 1.377 130 M HN 0.335 nan 8.290 nan 0.000 0.415 131 K N -0.046 120.424 120.400 0.115 0.000 2.097 131 K HA -0.208 4.108 4.320 -0.005 0.000 0.206 131 K C 1.517 178.190 176.600 0.121 0.000 1.049 131 K CA 1.618 58.035 56.287 0.215 0.000 0.933 131 K CB -0.279 32.344 32.500 0.206 0.000 0.717 131 K HN 0.239 nan 8.250 nan 0.000 0.442 132 D N 0.223 120.670 120.400 0.079 0.000 2.219 132 D HA -0.104 4.533 4.640 -0.005 0.000 0.205 132 D C 1.798 178.118 176.300 0.033 0.000 0.970 132 D CA 1.306 55.352 54.000 0.076 0.000 0.851 132 D CB 0.166 41.012 40.800 0.077 0.000 0.943 132 D HN 0.173 nan 8.370 nan 0.000 0.488 133 S N -1.713 113.991 115.700 0.006 0.000 2.486 133 S HA 0.224 4.691 4.470 -0.005 0.000 0.220 133 S C 1.831 176.429 174.600 -0.003 0.000 1.011 133 S CA 0.539 58.726 58.200 -0.023 0.000 0.921 133 S CB 0.217 63.411 63.200 -0.010 0.000 0.785 133 S HN 0.357 nan 8.310 nan 0.000 0.517 134 G N 0.816 109.601 108.800 -0.024 0.000 2.176 134 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.252 134 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.252 134 G C -0.323 174.527 174.900 -0.083 0.000 1.024 134 G CA 0.161 45.250 45.100 -0.019 0.000 0.755 134 G HN 0.664 nan 8.290 nan 0.000 0.507 135 W N 1.802 122.802 121.300 -0.499 0.000 2.278 135 W HA 0.617 5.275 4.660 -0.005 0.000 0.317 135 W C -0.655 175.514 176.519 -0.583 0.000 1.030 135 W CA -0.619 56.500 57.345 -0.376 0.000 1.334 135 W CB 0.657 30.003 29.460 -0.190 0.000 1.215 135 W HN 0.270 nan 8.180 nan 0.000 0.405 136 H N 6.324 125.102 119.070 -0.487 0.000 2.488 136 H HA 0.203 4.756 4.556 -0.005 0.000 0.237 136 H C -2.207 172.780 175.328 -0.568 0.000 1.395 136 H CA -1.554 54.260 56.048 -0.390 0.000 1.491 136 H CB 0.706 30.371 29.762 -0.162 0.000 1.567 136 H HN 0.202 nan 8.280 nan 0.000 0.508 137 P HA 0.069 nan 4.420 nan 0.000 0.271 137 P C 0.535 177.683 177.300 -0.253 0.000 1.220 137 P CA -0.050 62.663 63.100 -0.645 0.000 0.768 137 P CB 1.850 33.261 31.700 -0.482 0.000 0.848 138 Q N 0.666 120.350 119.800 -0.194 0.000 2.532 138 Q HA 0.062 4.399 4.340 -0.005 0.000 0.247 138 Q C 0.949 176.915 176.000 -0.056 0.000 0.872 138 Q CA 0.565 56.311 55.803 -0.095 0.000 0.963 138 Q CB -0.319 28.371 28.738 -0.080 0.000 1.159 138 Q HN 0.642 nan 8.270 nan 0.000 0.598 139 S N 1.120 116.791 115.700 -0.050 0.000 2.593 139 S HA 0.070 4.536 4.470 -0.005 0.000 0.269 139 S C 1.117 175.720 174.600 0.005 0.000 1.334 139 S CA -0.350 57.843 58.200 -0.012 0.000 1.015 139 S CB 1.621 64.825 63.200 0.006 0.000 0.912 139 S HN 0.161 nan 8.310 nan 0.000 0.541 140 E N 1.745 121.953 120.200 0.013 0.000 2.085 140 E HA -0.213 4.134 4.350 -0.005 0.000 0.194 140 E C 2.109 178.733 176.600 0.040 0.000 0.994 140 E CA 1.627 58.040 56.400 0.021 0.000 0.801 140 E CB -0.684 29.027 29.700 0.017 0.000 0.743 140 E HN 0.852 nan 8.360 nan 0.000 0.453 141 A N 1.261 124.111 122.820 0.050 0.000 1.902 141 A HA -0.192 4.125 4.320 -0.005 0.000 0.217 141 A C 1.885 179.542 177.584 0.121 0.000 1.181 141 A CA 1.876 53.958 52.037 0.075 0.000 0.623 141 A CB -0.433 18.613 19.000 0.077 0.000 0.818 141 A HN 0.212 nan 8.150 nan 0.000 0.443 142 D N -0.570 119.911 120.400 0.136 0.000 2.149 142 D HA -0.096 4.541 4.640 -0.005 0.000 0.201 142 D C 2.224 178.642 176.300 0.197 0.000 0.972 142 D CA 1.161 55.306 54.000 0.241 0.000 0.835 142 D CB -0.357 40.516 40.800 0.123 0.000 0.966 142 D HN 0.613 nan 8.370 nan 0.000 0.476 143 Q N 0.268 120.119 119.800 0.086 0.000 2.079 143 Q HA -0.092 4.244 4.340 -0.005 0.000 0.200 143 Q C 2.428 178.478 176.000 0.084 0.000 0.974 143 Q CA 1.353 57.200 55.803 0.073 0.000 0.840 143 Q CB -0.014 28.743 28.738 0.032 0.000 0.898 143 Q HN 0.326 nan 8.270 nan 0.000 0.430 144 V N -2.213 117.742 119.914 0.069 0.000 2.759 144 V HA 0.002 4.118 4.120 -0.005 0.000 0.256 144 V C 1.867 177.991 176.094 0.051 0.000 1.080 144 V CA 1.576 63.905 62.300 0.048 0.000 1.101 144 V CB -0.760 31.084 31.823 0.034 0.000 0.698 144 V HN 0.238 nan 8.190 nan 0.000 0.477 145 A N -0.125 122.749 122.820 0.089 0.000 2.208 145 A HA 0.258 4.575 4.320 -0.005 0.000 0.209 145 A C 1.260 178.874 177.584 0.050 0.000 1.161 145 A CA 0.886 52.962 52.037 0.064 0.000 0.782 145 A CB -0.420 18.636 19.000 0.094 0.000 0.816 145 A HN 0.560 nan 8.150 nan 0.000 0.477 146 T N 0.454 115.078 114.554 0.116 0.000 2.772 146 T HA 0.560 4.907 4.350 -0.005 0.000 0.288 146 T C 0.336 175.079 174.700 0.071 0.000 0.994 146 T CA 0.028 62.209 62.100 0.134 0.000 0.951 146 T CB 1.443 70.518 68.868 0.346 0.000 0.933 146 T HN 0.341 nan 8.240 nan 0.000 0.447 147 G N 0.953 109.763 108.800 0.017 0.000 2.705 147 G HA2 0.736 4.692 3.960 -0.005 0.000 0.299 147 G HA3 0.736 4.692 3.960 -0.005 0.000 0.299 147 G C -1.329 173.584 174.900 0.022 0.000 1.315 147 G CA -0.681 44.415 45.100 -0.008 0.000 1.045 147 G HN 0.675 nan 8.290 nan 0.000 0.517 148 V N -0.872 119.055 119.914 0.020 0.000 2.686 148 V HA 0.745 4.862 4.120 -0.005 0.000 0.306 148 V C -0.849 175.288 176.094 0.071 0.000 1.065 148 V CA -0.297 62.032 62.300 0.048 0.000 0.894 148 V CB 1.659 33.518 31.823 0.060 0.000 1.004 148 V HN 1.492 nan 8.190 nan 0.000 0.424 149 A N 7.997 130.873 122.820 0.092 0.000 2.815 149 A HA 0.780 5.096 4.320 -0.005 0.000 0.318 149 A C -0.958 176.688 177.584 0.103 0.000 1.186 149 A CA -0.276 51.854 52.037 0.156 0.000 0.754 149 A CB 0.276 19.413 19.000 0.228 0.000 1.151 149 A HN 0.752 nan 8.150 nan 0.000 0.452 150 I N 2.087 122.702 120.570 0.074 0.000 2.418 150 I HA 0.552 4.719 4.170 -0.005 0.000 0.287 150 I C 0.753 176.888 176.117 0.030 0.000 1.008 150 I CA -0.557 60.765 61.300 0.037 0.000 1.104 150 I CB 2.273 40.283 38.000 0.017 0.000 1.264 150 I HN 0.601 nan 8.210 nan 0.000 0.438 151 G N 5.810 114.625 108.800 0.025 0.000 2.509 151 G HA2 0.786 4.743 3.960 -0.005 0.000 0.328 151 G HA3 0.786 4.743 3.960 -0.005 0.000 0.328 151 G C -1.105 173.795 174.900 0.001 0.000 1.194 151 G CA -0.626 44.485 45.100 0.017 0.000 0.967 151 G HN 0.513 nan 8.290 nan 0.000 0.488 152 M N 0.519 120.119 119.600 -0.000 0.000 2.378 152 M HA 0.444 4.921 4.480 -0.005 0.000 0.289 152 M C 0.933 177.233 176.300 0.000 0.000 1.136 152 M CA -0.656 54.640 55.300 -0.007 0.000 0.917 152 M CB 2.147 34.743 32.600 -0.007 0.000 1.669 152 M HN 0.657 nan 8.290 nan 0.000 0.461 153 G N 3.653 112.450 108.800 -0.005 0.000 2.426 153 G HA2 0.155 4.112 3.960 -0.005 0.000 0.214 153 G HA3 0.155 4.112 3.960 -0.005 0.000 0.214 153 G C 0.154 175.065 174.900 0.020 0.000 1.156 153 G CA 0.194 45.295 45.100 0.003 0.000 0.802 153 G HN 0.559 nan 8.290 nan 0.000 0.534 154 M N 0.787 120.401 119.600 0.022 0.000 2.294 154 M HA 0.371 4.848 4.480 -0.005 0.000 0.280 154 M C -1.336 174.987 176.300 0.037 0.000 1.085 154 M CA -1.055 54.270 55.300 0.041 0.000 0.969 154 M CB 2.057 34.704 32.600 0.077 0.000 1.770 154 M HN 0.114 nan 8.290 nan 0.000 0.485 155 I N 3.087 123.676 120.570 0.031 0.000 2.692 155 I HA 0.440 4.607 4.170 -0.005 0.000 0.284 155 I C -2.338 173.811 176.117 0.053 0.000 1.159 155 I CA -1.230 60.088 61.300 0.031 0.000 1.423 155 I CB -0.424 37.583 38.000 0.013 0.000 1.380 155 I HN 0.424 nan 8.210 nan 0.000 0.580 156 P HA 0.055 nan 4.420 nan 0.000 0.261 156 P C 0.471 177.822 177.300 0.086 0.000 1.183 156 P CA 0.243 63.390 63.100 0.079 0.000 0.761 156 P CB 0.429 32.178 31.700 0.082 0.000 0.785 157 L N 2.298 123.575 121.223 0.091 0.000 2.217 157 L HA -0.110 4.227 4.340 -0.005 0.000 0.211 157 L C 1.945 178.872 176.870 0.094 0.000 1.107 157 L CA 1.110 56.003 54.840 0.089 0.000 0.783 157 L CB -0.580 41.529 42.059 0.084 0.000 0.919 157 L HN 0.323 nan 8.230 nan 0.000 0.442 158 E N 0.246 120.500 120.200 0.090 0.000 2.150 158 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 158 E C 2.422 179.081 176.600 0.098 0.000 0.985 158 E CA 0.861 57.310 56.400 0.082 0.000 0.814 158 E CB -0.499 29.242 29.700 0.070 0.000 0.752 158 E HN 0.288 nan 8.360 nan 0.000 0.466 159 V N 1.068 121.056 119.914 0.124 0.000 2.332 159 V HA -0.244 3.872 4.120 -0.005 0.000 0.248 159 V C 2.500 178.742 176.094 0.246 0.000 1.055 159 V CA 1.498 63.903 62.300 0.175 0.000 1.038 159 V CB -0.636 31.300 31.823 0.188 0.000 0.651 159 V HN 0.082 nan 8.190 nan 0.000 0.450 160 V N 0.934 120.992 119.914 0.241 0.000 2.270 160 V HA -0.215 3.902 4.120 -0.005 0.000 0.245 160 V C 2.676 178.856 176.094 0.143 0.000 1.043 160 V CA 2.336 64.801 62.300 0.274 0.000 1.014 160 V CB -0.821 31.126 31.823 0.207 0.000 0.645 160 V HN 0.760 nan 8.190 nan 0.000 0.447 161 S N -0.152 115.608 115.700 0.100 0.000 2.387 161 S HA -0.186 4.281 4.470 -0.005 0.000 0.226 161 S C 1.785 176.407 174.600 0.037 0.000 1.026 161 S CA 1.409 59.647 58.200 0.063 0.000 0.972 161 S CB -0.434 62.798 63.200 0.053 0.000 0.814 161 S HN 0.693 nan 8.310 nan 0.000 0.477 162 E N 1.048 121.270 120.200 0.036 0.000 2.106 162 E HA -0.064 4.282 4.350 -0.005 0.000 0.192 162 E C 2.061 178.644 176.600 -0.027 0.000 0.984 162 E CA 1.570 57.978 56.400 0.013 0.000 0.806 162 E CB -0.365 29.351 29.700 0.026 0.000 0.750 162 E HN 0.582 nan 8.360 nan 0.000 0.458 163 T N 0.885 115.391 114.554 -0.079 0.000 2.777 163 T HA -0.123 4.224 4.350 -0.005 0.000 0.266 163 T C 2.028 176.626 174.700 -0.170 0.000 1.040 163 T CA 1.045 62.990 62.100 -0.258 0.000 1.141 163 T CB -0.252 68.168 68.868 -0.745 0.000 0.868 163 T HN 0.241 nan 8.240 nan 0.000 0.444 164 A N 1.597 124.372 122.820 -0.075 0.000 1.892 164 A HA -0.103 4.214 4.320 -0.005 0.000 0.218 164 A C 2.261 179.885 177.584 0.067 0.000 1.188 164 A CA 1.653 53.719 52.037 0.048 0.000 0.631 164 A CB -0.963 18.078 19.000 0.068 0.000 0.822 164 A HN 0.416 nan 8.150 nan 0.000 0.447 165 L N 0.307 121.544 121.223 0.023 0.000 2.046 165 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 165 L C 2.063 178.934 176.870 0.002 0.000 1.077 165 L CA 2.623 57.468 54.840 0.009 0.000 0.747 165 L CB -0.799 41.261 42.059 0.002 0.000 0.896 165 L HN 0.493 nan 8.230 nan 0.000 0.432 166 N N -0.870 117.831 118.700 0.001 0.000 2.069 166 N HA -0.295 4.442 4.740 -0.005 0.000 0.191 166 N C 1.830 177.365 175.510 0.041 0.000 1.031 166 N CA 1.858 54.908 53.050 0.001 0.000 0.852 166 N CB -0.500 37.971 38.487 -0.026 0.000 1.018 166 N HN 0.444 nan 8.380 nan 0.000 0.423 167 F N 1.401 121.288 119.950 -0.105 0.000 2.102 167 F HA -0.111 4.413 4.527 -0.005 0.000 0.298 167 F C 2.209 177.990 175.800 -0.032 0.000 1.105 167 F CA 1.602 59.556 58.000 -0.077 0.000 1.239 167 F CB -0.766 38.178 39.000 -0.095 0.000 0.991 167 F HN 0.172 nan 8.300 nan 0.000 0.474 168 Q N -0.721 118.958 119.800 -0.200 0.000 2.084 168 Q HA -0.150 4.186 4.340 -0.005 0.000 0.202 168 Q C 2.141 178.024 176.000 -0.194 0.000 0.978 168 Q CA 2.534 58.170 55.803 -0.278 0.000 0.844 168 Q CB -0.357 28.308 28.738 -0.122 0.000 0.898 168 Q HN 0.600 nan 8.270 nan 0.000 0.426 169 T N -2.764 111.725 114.554 -0.108 0.000 3.040 169 T HA 0.149 4.496 4.350 -0.005 0.000 0.252 169 T C 1.507 176.171 174.700 -0.060 0.000 1.064 169 T CA 0.083 62.139 62.100 -0.073 0.000 1.110 169 T CB 0.355 69.196 68.868 -0.044 0.000 0.921 169 T HN -0.070 nan 8.240 nan 0.000 0.480 170 K N 0.945 121.315 120.400 -0.050 0.000 2.412 170 K HA 0.457 4.774 4.320 -0.005 0.000 0.202 170 K C 1.108 177.701 176.600 -0.012 0.000 1.102 170 K CA 0.563 56.835 56.287 -0.025 0.000 1.027 170 K CB 1.170 33.663 32.500 -0.013 0.000 0.931 170 K HN 0.596 nan 8.250 nan 0.000 0.557 171 G N 1.118 109.903 108.800 -0.024 0.000 2.661 171 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.685 171 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.685 171 G C 0.180 175.210 174.900 0.216 0.000 1.298 171 G CA -0.163 44.951 45.100 0.024 0.000 0.855 171 G HN 0.067 nan 8.290 nan 0.000 0.560 172 Y N 1.146 121.592 120.300 0.244 0.000 2.114 172 Y HA -0.194 4.352 4.550 -0.005 0.000 0.282 172 Y C 2.408 178.389 175.900 0.135 0.000 1.165 172 Y CA 2.930 61.228 58.100 0.330 0.000 1.148 172 Y CB -0.271 38.349 38.460 0.266 0.000 0.972 172 Y HN 0.537 nan 8.280 nan 0.000 0.504 173 N N -0.116 118.588 118.700 0.006 0.000 2.515 173 N HA -0.046 4.691 4.740 -0.005 0.000 0.191 173 N C 0.854 176.295 175.510 -0.114 0.000 1.182 173 N CA 0.328 53.311 53.050 -0.111 0.000 0.879 173 N CB 0.088 38.614 38.487 0.066 0.000 0.984 173 N HN 0.179 nan 8.380 nan 0.000 0.453 174 K N -0.019 120.327 120.400 -0.091 0.000 2.374 174 K HA 0.218 4.535 4.320 -0.005 0.000 0.202 174 K C -0.326 176.213 176.600 -0.101 0.000 1.040 174 K CA -0.010 56.236 56.287 -0.068 0.000 1.085 174 K CB 0.786 33.273 32.500 -0.022 0.000 0.873 174 K HN -0.029 nan 8.250 nan 0.000 0.539 175 V N 2.124 121.930 119.914 -0.180 0.000 2.555 175 V HA 0.047 4.164 4.120 -0.005 0.000 0.286 175 V C 0.776 176.753 176.094 -0.195 0.000 1.044 175 V CA -0.332 61.835 62.300 -0.222 0.000 1.026 175 V CB 1.341 32.966 31.823 -0.329 0.000 0.981 175 V HN 0.145 nan 8.190 nan 0.000 0.480 176 S N 6.030 121.665 115.700 -0.108 0.000 2.537 176 S HA 0.145 4.612 4.470 -0.005 0.000 0.286 176 S C -1.229 173.315 174.600 -0.092 0.000 1.299 176 S CA -0.865 57.310 58.200 -0.043 0.000 1.067 176 S CB 0.808 64.070 63.200 0.104 0.000 0.864 176 S HN 0.649 nan 8.310 nan 0.000 0.494 177 P HA -0.014 nan 4.420 nan 0.000 0.223 177 P C 0.169 177.236 177.300 -0.388 0.000 1.144 177 P CA 0.979 63.851 63.100 -0.380 0.000 0.783 177 P CB 0.020 31.369 31.700 -0.586 0.000 0.771 178 F N -3.245 116.740 119.950 0.058 0.000 2.732 178 F HA 0.188 4.711 4.527 -0.005 0.000 0.303 178 F C 1.794 177.654 175.800 0.100 0.000 1.110 178 F CA -0.456 57.580 58.000 0.059 0.000 1.355 178 F CB -0.994 38.034 39.000 0.046 0.000 1.081 178 F HN -0.148 nan 8.300 nan 0.000 0.565 179 F N 0.766 120.760 119.950 0.073 0.000 2.069 179 F HA -0.227 4.297 4.527 -0.005 0.000 0.298 179 F C 2.099 177.922 175.800 0.038 0.000 1.113 179 F CA 1.571 59.595 58.000 0.041 0.000 1.214 179 F CB -0.750 38.237 39.000 -0.022 0.000 0.978 179 F HN -0.155 nan 8.300 nan 0.000 0.474 180 V N 1.370 121.177 119.914 -0.178 0.000 2.261 180 V HA -0.240 3.876 4.120 -0.005 0.000 0.246 180 V C -0.158 175.836 176.094 -0.167 0.000 1.047 180 V CA 2.527 64.649 62.300 -0.296 0.000 1.015 180 V CB -1.980 29.755 31.823 -0.146 0.000 0.642 180 V HN 0.206 nan 8.190 nan 0.000 0.446 181 P HA -0.212 nan 4.420 nan 0.000 0.216 181 P C 1.540 178.831 177.300 -0.014 0.000 1.157 181 P CA 1.644 64.751 63.100 0.012 0.000 0.880 181 P CB -0.111 31.655 31.700 0.110 0.000 0.791 182 K N -0.657 119.745 120.400 0.003 0.000 2.360 182 K HA -0.071 4.245 4.320 -0.005 0.000 0.201 182 K C 1.701 178.272 176.600 -0.048 0.000 1.046 182 K CA 1.080 57.371 56.287 0.007 0.000 0.945 182 K CB -0.470 32.081 32.500 0.085 0.000 0.750 182 K HN 0.360 nan 8.250 nan 0.000 0.464 183 I N -2.222 118.253 120.570 -0.157 0.000 3.976 183 I HA 0.181 4.348 4.170 -0.005 0.000 0.337 183 I C -0.287 175.757 176.117 -0.122 0.000 1.359 183 I CA -0.390 60.809 61.300 -0.169 0.000 1.098 183 I CB 0.250 38.046 38.000 -0.339 0.000 1.027 183 I HN -0.165 nan 8.210 nan 0.000 0.394 184 L N 1.106 122.274 121.223 -0.092 0.000 2.275 184 L HA 0.327 4.664 4.340 -0.005 0.000 0.288 184 L C 1.347 178.195 176.870 -0.037 0.000 1.046 184 L CA -0.601 54.201 54.840 -0.063 0.000 0.805 184 L CB 2.261 44.286 42.059 -0.057 0.000 1.193 184 L HN -0.040 nan 8.230 nan 0.000 0.426 185 V N 2.510 122.405 119.914 -0.031 0.000 2.469 185 V HA -0.260 3.856 4.120 -0.005 0.000 0.251 185 V C 2.042 178.124 176.094 -0.019 0.000 1.064 185 V CA 2.088 64.376 62.300 -0.021 0.000 1.066 185 V CB -0.585 31.226 31.823 -0.020 0.000 0.667 185 V HN 1.019 nan 8.190 nan 0.000 0.461 186 N N -0.946 117.739 118.700 -0.024 0.000 2.383 186 N HA -0.060 4.677 4.740 -0.005 0.000 0.192 186 N C 1.388 176.894 175.510 -0.007 0.000 1.141 186 N CA 0.405 53.444 53.050 -0.020 0.000 0.851 186 N CB -0.020 38.450 38.487 -0.028 0.000 0.976 186 N HN 0.294 nan 8.380 nan 0.000 0.465 187 M N 0.566 120.162 119.600 -0.006 0.000 2.319 187 M HA 0.109 4.586 4.480 -0.005 0.000 0.265 187 M C 2.086 178.392 176.300 0.011 0.000 1.068 187 M CA 0.594 55.896 55.300 0.002 0.000 1.118 187 M CB -0.913 31.687 32.600 0.000 0.000 1.395 187 M HN 0.314 nan 8.290 nan 0.000 0.435 188 A N 0.430 123.257 122.820 0.010 0.000 1.877 188 A HA -0.028 4.288 4.320 -0.005 0.000 0.216 188 A C 2.433 180.035 177.584 0.029 0.000 1.186 188 A CA 2.126 54.173 52.037 0.017 0.000 0.620 188 A CB -0.923 18.081 19.000 0.006 0.000 0.822 188 A HN 0.448 nan 8.150 nan 0.000 0.443 189 A N -0.485 122.351 122.820 0.026 0.000 1.877 189 A HA 0.099 4.416 4.320 -0.005 0.000 0.216 189 A C 2.446 180.054 177.584 0.041 0.000 1.186 189 A CA 2.061 54.120 52.037 0.038 0.000 0.620 189 A CB -1.488 17.532 19.000 0.035 0.000 0.822 189 A HN 0.764 nan 8.150 nan 0.000 0.443 190 G N -1.141 107.675 108.800 0.028 0.000 2.459 190 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.217 190 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.217 190 G C 1.590 176.508 174.900 0.030 0.000 1.183 190 G CA 1.037 46.151 45.100 0.025 0.000 0.776 190 G HN 0.481 nan 8.290 nan 0.000 0.552 191 Q N 0.054 119.872 119.800 0.031 0.000 2.079 191 Q HA -0.028 4.308 4.340 -0.005 0.000 0.200 191 Q C 2.999 179.034 176.000 0.060 0.000 0.974 191 Q CA 0.949 56.769 55.803 0.028 0.000 0.840 191 Q CB -0.662 28.091 28.738 0.026 0.000 0.898 191 Q HN 0.404 nan 8.270 nan 0.000 0.430 192 V N 0.900 120.879 119.914 0.108 0.000 2.343 192 V HA -0.247 3.869 4.120 -0.005 0.000 0.247 192 V C 2.569 178.797 176.094 0.224 0.000 1.051 192 V CA 1.940 64.374 62.300 0.223 0.000 1.036 192 V CB -0.730 31.195 31.823 0.170 0.000 0.654 192 V HN 0.374 nan 8.190 nan 0.000 0.451 193 S N -0.217 115.556 115.700 0.122 0.000 2.353 193 S HA -0.208 4.259 4.470 -0.005 0.000 0.222 193 S C 1.924 176.557 174.600 0.055 0.000 1.035 193 S CA 2.104 60.359 58.200 0.092 0.000 1.025 193 S CB -0.394 62.839 63.200 0.055 0.000 0.902 193 S HN 0.506 nan 8.310 nan 0.000 0.440 194 I N 0.997 121.577 120.570 0.017 0.000 2.179 194 I HA -0.159 4.007 4.170 -0.005 0.000 0.242 194 I C 2.856 178.917 176.117 -0.093 0.000 1.088 194 I CA 1.396 62.681 61.300 -0.025 0.000 1.357 194 I CB -0.307 37.676 38.000 -0.028 0.000 1.051 194 I HN 0.256 nan 8.210 nan 0.000 0.409 195 R N -0.434 119.963 120.500 -0.172 0.000 2.115 195 R HA -0.111 4.225 4.340 -0.005 0.000 0.226 195 R C 1.172 177.034 176.300 -0.731 0.000 1.100 195 R CA 1.210 57.029 56.100 -0.470 0.000 0.980 195 R CB -0.105 29.848 30.300 -0.578 0.000 0.875 195 R HN 0.377 nan 8.270 nan 0.000 0.445 196 Y N 0.097 120.416 120.300 0.032 0.000 2.531 196 Y HA 0.247 4.794 4.550 -0.005 0.000 0.249 196 Y C -0.083 175.826 175.900 0.015 0.000 1.168 196 Y CA -0.776 57.344 58.100 0.032 0.000 1.226 196 Y CB 0.576 39.069 38.460 0.055 0.000 1.177 196 Y HN -0.249 nan 8.280 nan 0.000 0.527 197 K N 1.091 121.524 120.400 0.056 0.000 3.419 197 K HA -0.180 4.136 4.320 -0.005 0.000 0.272 197 K C -1.056 175.584 176.600 0.067 0.000 0.973 197 K CA 0.587 56.897 56.287 0.039 0.000 0.749 197 K CB -1.837 30.670 32.500 0.011 0.000 1.403 197 K HN 0.463 nan 8.250 nan 0.000 0.456 198 L N 1.201 122.477 121.223 0.090 0.000 2.262 198 L HA 0.247 4.584 4.340 -0.005 0.000 0.288 198 L C 1.339 178.244 176.870 0.059 0.000 1.035 198 L CA -0.333 54.564 54.840 0.095 0.000 0.820 198 L CB 0.991 43.125 42.059 0.125 0.000 1.204 198 L HN 0.092 nan 8.230 nan 0.000 0.424 199 K N 1.745 122.174 120.400 0.048 0.000 2.358 199 K HA 0.193 4.510 4.320 -0.005 0.000 0.200 199 K C 1.055 177.658 176.600 0.005 0.000 1.030 199 K CA -0.227 56.075 56.287 0.024 0.000 1.097 199 K CB 1.075 33.589 32.500 0.022 0.000 0.862 199 K HN 0.757 nan 8.250 nan 0.000 0.534 200 G N 2.372 111.173 108.800 0.002 0.000 2.516 200 G HA2 0.136 4.093 3.960 -0.005 0.000 0.276 200 G HA3 0.136 4.093 3.960 -0.005 0.000 0.276 200 G C -2.465 172.383 174.900 -0.087 0.000 1.390 200 G CA -1.013 44.062 45.100 -0.042 0.000 1.050 200 G HN -0.113 nan 8.290 nan 0.000 0.519 201 P HA 0.003 nan 4.420 nan 0.000 0.261 201 P C -0.543 176.658 177.300 -0.165 0.000 1.173 201 P CA 0.356 63.282 63.100 -0.289 0.000 0.760 201 P CB 0.369 31.668 31.700 -0.668 0.000 0.783 202 N N 2.790 121.439 118.700 -0.086 0.000 2.524 202 N HA 0.178 4.915 4.740 -0.005 0.000 0.261 202 N C -1.604 173.955 175.510 0.081 0.000 0.998 202 N CA -0.230 52.822 53.050 0.003 0.000 0.915 202 N CB 0.354 38.842 38.487 0.002 0.000 1.187 202 N HN 0.425 nan 8.380 nan 0.000 0.507 203 H N 2.079 121.143 119.070 -0.011 0.000 2.806 203 H HA 0.689 5.242 4.556 -0.005 0.000 0.367 203 H C -1.815 173.548 175.328 0.058 0.000 1.136 203 H CA -0.696 55.377 56.048 0.043 0.000 1.178 203 H CB 2.034 31.869 29.762 0.121 0.000 1.718 203 H HN 0.590 nan 8.280 nan 0.000 0.540 204 A N 5.262 127.954 122.820 -0.213 0.000 2.411 204 A HA 0.398 4.715 4.320 -0.005 0.000 0.285 204 A C -1.102 176.370 177.584 -0.186 0.000 1.129 204 A CA -0.516 51.456 52.037 -0.108 0.000 0.736 204 A CB 1.189 20.152 19.000 -0.063 0.000 1.186 204 A HN 0.385 nan 8.150 nan 0.000 0.445 205 V N 2.087 121.960 119.914 -0.068 0.000 2.785 205 V HA 0.784 4.900 4.120 -0.005 0.000 0.300 205 V C 0.340 176.439 176.094 0.008 0.000 1.062 205 V CA 0.248 62.531 62.300 -0.028 0.000 1.029 205 V CB 1.964 33.843 31.823 0.094 0.000 1.024 205 V HN 1.122 nan 8.190 nan 0.000 0.477 206 S N 2.618 118.329 115.700 0.017 0.000 2.381 206 S HA 0.368 4.835 4.470 -0.005 0.000 0.193 206 S C -0.199 174.437 174.600 0.061 0.000 1.287 206 S CA 0.016 58.236 58.200 0.033 0.000 1.199 206 S CB 0.379 63.585 63.200 0.010 0.000 1.214 206 S HN 1.066 nan 8.310 nan 0.000 0.444 207 T N 1.338 115.958 114.554 0.110 0.000 3.416 207 T HA 0.714 5.061 4.350 -0.005 0.000 0.245 207 T C 0.982 175.752 174.700 0.116 0.000 1.081 207 T CA 0.223 62.414 62.100 0.153 0.000 1.190 207 T CB 0.242 69.303 68.868 0.321 0.000 1.068 207 T HN 1.378 nan 8.240 nan 0.000 0.580 208 A N 0.655 123.516 122.820 0.068 0.000 5.483 208 A HA -0.291 4.026 4.320 -0.005 0.000 0.309 208 A C 1.839 179.411 177.584 -0.020 0.000 1.898 208 A CA 1.107 53.155 52.037 0.017 0.000 0.716 208 A CB -1.845 17.177 19.000 0.037 0.000 1.309 208 A HN 0.956 nan 8.150 nan 0.000 0.380 209 C N -0.134 119.135 119.300 -0.051 0.000 2.539 209 C HA 0.247 4.704 4.460 -0.005 0.000 0.271 209 C C 2.438 177.411 174.990 -0.028 0.000 1.412 209 C CA 1.223 60.231 59.018 -0.016 0.000 1.729 209 C CB -1.793 25.997 27.740 0.083 0.000 1.739 209 C HN 0.762 nan 8.230 nan 0.000 0.570 210 T N 0.173 114.697 114.554 -0.049 0.000 3.065 210 T HA -0.053 4.294 4.350 -0.005 0.000 0.252 210 T C 1.769 176.402 174.700 -0.111 0.000 1.099 210 T CA 0.912 62.921 62.100 -0.152 0.000 1.063 210 T CB -0.176 68.591 68.868 -0.169 0.000 0.948 210 T HN 0.533 nan 8.240 nan 0.000 0.506 211 T N 1.796 116.362 114.554 0.020 0.000 2.624 211 T HA -0.155 4.192 4.350 -0.005 0.000 0.268 211 T C 2.333 177.057 174.700 0.040 0.000 1.041 211 T CA 1.748 63.898 62.100 0.083 0.000 1.159 211 T CB -0.834 68.060 68.868 0.043 0.000 0.863 211 T HN 0.537 nan 8.240 nan 0.000 0.434 212 G N 0.630 109.415 108.800 -0.026 0.000 2.432 212 G HA2 0.016 3.972 3.960 -0.005 0.000 0.219 212 G HA3 0.016 3.972 3.960 -0.005 0.000 0.219 212 G C 1.773 176.632 174.900 -0.068 0.000 1.135 212 G CA 0.926 45.996 45.100 -0.050 0.000 0.767 212 G HN 0.608 nan 8.290 nan 0.000 0.550 213 A N 0.476 123.234 122.820 -0.104 0.000 1.872 213 A HA 0.017 4.334 4.320 -0.005 0.000 0.214 213 A C 2.026 179.566 177.584 -0.073 0.000 1.187 213 A CA 1.657 53.617 52.037 -0.128 0.000 0.614 213 A CB -0.708 18.179 19.000 -0.188 0.000 0.826 213 A HN 0.518 nan 8.150 nan 0.000 0.442 214 H N -0.573 118.526 119.070 0.048 0.000 2.387 214 H HA -0.019 4.534 4.556 -0.006 0.000 0.299 214 H C 2.484 177.811 175.328 -0.002 0.000 1.090 214 H CA 0.987 57.102 56.048 0.111 0.000 1.332 214 H CB 0.017 29.879 29.762 0.167 0.000 1.386 214 H HN 0.552 nan 8.280 nan 0.000 0.516 215 A N 0.459 123.358 122.820 0.132 0.000 1.908 215 A HA -0.160 4.157 4.320 -0.005 0.000 0.218 215 A C 2.567 180.149 177.584 -0.002 0.000 1.181 215 A CA 1.745 53.836 52.037 0.090 0.000 0.627 215 A CB -0.787 18.253 19.000 0.066 0.000 0.818 215 A HN 0.227 nan 8.150 nan 0.000 0.445 216 V N -0.222 119.646 119.914 -0.077 0.000 2.358 216 V HA -0.132 3.985 4.120 -0.005 0.000 0.246 216 V C 2.820 178.778 176.094 -0.226 0.000 1.047 216 V CA 1.869 64.096 62.300 -0.121 0.000 1.035 216 V CB -1.454 30.290 31.823 -0.132 0.000 0.658 216 V HN 0.606 nan 8.190 nan 0.000 0.452 217 G N -0.200 108.282 108.800 -0.531 0.000 2.418 217 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.217 217 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.217 217 G C 1.232 175.712 174.900 -0.700 0.000 1.158 217 G CA 1.024 45.405 45.100 -1.198 0.000 0.771 217 G HN 0.496 nan 8.290 nan 0.000 0.545 218 D N 0.692 120.852 120.400 -0.400 0.000 2.117 218 D HA -0.057 4.580 4.640 -0.005 0.000 0.197 218 D C 2.861 178.979 176.300 -0.303 0.000 0.987 218 D CA 1.132 54.960 54.000 -0.286 0.000 0.829 218 D CB -0.333 40.371 40.800 -0.160 0.000 0.961 218 D HN 0.236 nan 8.370 nan 0.000 0.460 219 S N 0.408 116.089 115.700 -0.032 0.000 2.359 219 S HA -0.159 4.308 4.470 -0.005 0.000 0.224 219 S C 1.686 176.334 174.600 0.079 0.000 1.035 219 S CA 0.618 58.891 58.200 0.121 0.000 1.018 219 S CB -0.434 62.818 63.200 0.087 0.000 0.876 219 S HN 0.297 nan 8.310 nan 0.000 0.448 220 F N 3.340 123.219 119.950 -0.118 0.000 2.065 220 F HA -0.187 4.336 4.527 -0.006 0.000 0.298 220 F C 2.263 178.018 175.800 -0.076 0.000 1.112 220 F CA 1.530 59.470 58.000 -0.099 0.000 1.212 220 F CB -0.390 38.531 39.000 -0.132 0.000 0.975 220 F HN -0.008 nan 8.300 nan 0.000 0.476 221 R N -0.169 120.057 120.500 -0.457 0.000 2.081 221 R HA -0.164 4.173 4.340 -0.005 0.000 0.235 221 R C 2.261 178.367 176.300 -0.323 0.000 1.131 221 R CA 1.573 57.363 56.100 -0.517 0.000 0.960 221 R CB -1.536 28.552 30.300 -0.353 0.000 0.856 221 R HN 0.340 nan 8.270 nan 0.000 0.436 222 F N 1.005 120.852 119.950 -0.172 0.000 2.126 222 F HA -0.120 4.404 4.527 -0.005 0.000 0.299 222 F C 2.414 178.151 175.800 -0.105 0.000 1.096 222 F CA 0.842 58.766 58.000 -0.127 0.000 1.255 222 F CB -0.685 38.239 39.000 -0.126 0.000 0.997 222 F HN -0.084 nan 8.300 nan 0.000 0.479 223 I N -0.555 120.045 120.570 0.050 0.000 2.286 223 I HA -0.243 3.924 4.170 -0.005 0.000 0.245 223 I C 2.600 178.647 176.117 -0.116 0.000 1.104 223 I CA 1.086 62.368 61.300 -0.029 0.000 1.397 223 I CB -0.805 37.172 38.000 -0.038 0.000 1.072 223 I HN 0.063 nan 8.210 nan 0.000 0.417 224 A N 0.074 122.729 122.820 -0.275 0.000 1.940 224 A HA -0.320 3.997 4.320 -0.005 0.000 0.219 224 A C 2.160 179.560 177.584 -0.306 0.000 1.176 224 A CA 2.167 53.915 52.037 -0.481 0.000 0.631 224 A CB -1.046 17.338 19.000 -1.027 0.000 0.814 224 A HN 0.538 nan 8.150 nan 0.000 0.446 225 H N -1.739 117.195 119.070 -0.226 0.000 2.502 225 H HA 0.239 4.792 4.556 -0.006 0.000 0.283 225 H C 1.426 176.728 175.328 -0.044 0.000 1.015 225 H CA 1.480 57.475 56.048 -0.089 0.000 1.298 225 H CB 0.056 29.800 29.762 -0.029 0.000 1.411 225 H HN 0.593 nan 8.280 nan 0.000 0.556 226 G N -0.251 108.562 108.800 0.021 0.000 2.179 226 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.220 226 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.220 226 G C 0.863 175.789 174.900 0.043 0.000 0.990 226 G CA 0.346 45.441 45.100 -0.008 0.000 0.646 226 G HN 0.507 nan 8.290 nan 0.000 0.517 227 D N 0.496 120.964 120.400 0.113 0.000 2.219 227 D HA 0.305 4.941 4.640 -0.005 0.000 0.205 227 D C 1.313 177.601 176.300 -0.020 0.000 0.970 227 D CA 1.652 55.687 54.000 0.058 0.000 0.851 227 D CB 0.292 41.123 40.800 0.051 0.000 0.943 227 D HN 0.963 nan 8.370 nan 0.000 0.488 228 A N 0.037 122.846 122.820 -0.018 0.000 2.606 228 A HA 0.347 4.664 4.320 -0.005 0.000 0.293 228 A C -0.666 176.866 177.584 -0.087 0.000 1.082 228 A CA -0.636 51.367 52.037 -0.056 0.000 0.685 228 A CB 1.594 20.551 19.000 -0.072 0.000 1.284 228 A HN -0.270 nan 8.150 nan 0.000 0.408 229 D N -0.494 119.813 120.400 -0.155 0.000 2.355 229 D HA 0.279 4.916 4.640 -0.005 0.000 0.206 229 D C 0.048 176.071 176.300 -0.461 0.000 1.010 229 D CA 1.157 54.974 54.000 -0.306 0.000 0.875 229 D CB 0.870 41.427 40.800 -0.405 0.000 0.966 229 D HN 0.263 nan 8.370 nan 0.000 0.512 230 V N 1.390 121.088 119.914 -0.359 0.000 2.841 230 V HA 0.441 4.557 4.120 -0.005 0.000 0.310 230 V C -0.644 175.362 176.094 -0.147 0.000 1.090 230 V CA -0.704 61.380 62.300 -0.360 0.000 0.930 230 V CB 2.708 34.185 31.823 -0.576 0.000 1.014 230 V HN -0.092 nan 8.190 nan 0.000 0.425 231 M N 3.513 123.053 119.600 -0.100 0.000 2.327 231 M HA 0.500 4.977 4.480 -0.005 0.000 0.298 231 M C -0.973 175.319 176.300 -0.013 0.000 1.065 231 M CA -0.586 54.701 55.300 -0.023 0.000 0.916 231 M CB 2.034 34.646 32.600 0.021 0.000 1.630 231 M HN 0.361 nan 8.290 nan 0.000 0.442 232 V N 2.953 122.877 119.914 0.016 0.000 2.353 232 V HA 0.648 4.765 4.120 -0.005 0.000 0.264 232 V C 0.272 176.374 176.094 0.012 0.000 1.049 232 V CA -0.449 61.857 62.300 0.010 0.000 0.896 232 V CB 0.576 32.415 31.823 0.026 0.000 1.025 232 V HN 0.916 nan 8.190 nan 0.000 0.475 233 A N 4.025 126.843 122.820 -0.004 0.000 2.365 233 A HA 1.047 5.364 4.320 -0.005 0.000 0.318 233 A C 0.261 177.832 177.584 -0.023 0.000 1.091 233 A CA 0.137 52.177 52.037 0.005 0.000 0.763 233 A CB 1.978 20.980 19.000 0.003 0.000 1.248 233 A HN 1.276 nan 8.150 nan 0.000 0.442 234 G N -0.527 108.264 108.800 -0.016 0.000 2.360 234 G HA2 0.628 4.585 3.960 -0.005 0.000 0.276 234 G HA3 0.628 4.585 3.960 -0.005 0.000 0.276 234 G C -0.400 174.479 174.900 -0.035 0.000 1.256 234 G CA 0.350 45.422 45.100 -0.046 0.000 0.890 234 G HN 1.877 nan 8.290 nan 0.000 0.486 235 G N -1.606 107.158 108.800 -0.060 0.000 2.690 235 G HA2 0.749 4.706 3.960 -0.005 0.000 0.293 235 G HA3 0.749 4.706 3.960 -0.005 0.000 0.293 235 G C -1.332 173.525 174.900 -0.072 0.000 1.399 235 G CA 0.558 45.627 45.100 -0.052 0.000 0.890 235 G HN 1.252 nan 8.290 nan 0.000 0.485 236 T N -0.138 114.380 114.554 -0.060 0.000 2.916 236 T HA 0.666 5.013 4.350 -0.005 0.000 0.305 236 T C -2.101 172.564 174.700 -0.059 0.000 1.119 236 T CA -0.575 61.483 62.100 -0.072 0.000 1.008 236 T CB 2.129 70.958 68.868 -0.065 0.000 1.129 236 T HN 0.423 nan 8.240 nan 0.000 0.480 237 D N 1.175 121.534 120.400 -0.067 0.000 2.803 237 D HA 0.482 5.119 4.640 -0.005 0.000 0.218 237 D C -1.575 174.697 176.300 -0.047 0.000 1.245 237 D CA -0.228 53.742 54.000 -0.051 0.000 0.821 237 D CB 2.251 43.011 40.800 -0.067 0.000 1.626 237 D HN 0.466 nan 8.370 nan 0.000 0.487 238 S N 1.024 116.715 115.700 -0.015 0.000 2.417 238 S HA 0.309 4.776 4.470 -0.005 0.000 0.189 238 S C -0.233 174.392 174.600 0.041 0.000 1.005 238 S CA -0.529 57.675 58.200 0.007 0.000 1.116 238 S CB -0.692 62.521 63.200 0.022 0.000 1.343 238 S HN 0.592 nan 8.310 nan 0.000 0.406 239 C N 2.277 121.601 119.300 0.039 0.000 3.359 239 C HA 0.539 4.996 4.460 -0.005 0.000 0.258 239 C C 0.321 175.370 174.990 0.098 0.000 1.840 239 C CA -0.724 58.340 59.018 0.076 0.000 1.746 239 C CB -2.030 25.758 27.740 0.081 0.000 3.306 239 C HN 0.733 nan 8.230 nan 0.000 0.485 240 I N 4.011 124.627 120.570 0.078 0.000 2.581 240 I HA 0.330 4.497 4.170 -0.005 0.000 0.285 240 I C 0.636 176.894 176.117 0.235 0.000 1.129 240 I CA 1.464 62.820 61.300 0.092 0.000 1.397 240 I CB 0.280 38.259 38.000 -0.036 0.000 1.399 240 I HN 0.713 nan 8.210 nan 0.000 0.537 241 S N 5.764 121.634 115.700 0.284 0.000 2.588 241 S HA 0.483 4.950 4.470 -0.005 0.000 0.269 241 S C -2.473 172.323 174.600 0.327 0.000 1.157 241 S CA -1.228 57.151 58.200 0.299 0.000 0.824 241 S CB 2.083 65.379 63.200 0.160 0.000 1.126 241 S HN 0.174 nan 8.310 nan 0.000 0.464 242 P HA -0.071 nan 4.420 nan 0.000 0.215 242 P C 1.655 179.024 177.300 0.115 0.000 1.157 242 P CA 0.732 63.867 63.100 0.058 0.000 0.874 242 P CB 0.010 31.606 31.700 -0.174 0.000 0.790 243 L N -0.154 121.119 121.223 0.083 0.000 2.056 243 L HA -0.126 4.211 4.340 -0.005 0.000 0.207 243 L C 2.296 179.237 176.870 0.118 0.000 1.078 243 L CA 2.316 57.206 54.840 0.082 0.000 0.749 243 L CB -1.473 40.622 42.059 0.061 0.000 0.901 243 L HN -0.002 nan 8.230 nan 0.000 0.433 244 S N -1.059 114.739 115.700 0.163 0.000 2.368 244 S HA -0.158 4.309 4.470 -0.005 0.000 0.224 244 S C 2.060 176.867 174.600 0.346 0.000 1.029 244 S CA 1.325 59.667 58.200 0.237 0.000 0.988 244 S CB -0.987 62.369 63.200 0.260 0.000 0.838 244 S HN 0.476 nan 8.310 nan 0.000 0.462 245 L N 1.432 122.818 121.223 0.271 0.000 2.083 245 L HA -0.017 4.320 4.340 -0.005 0.000 0.209 245 L C 3.224 180.208 176.870 0.190 0.000 1.083 245 L CA 1.097 56.074 54.840 0.228 0.000 0.752 245 L CB -0.906 41.255 42.059 0.170 0.000 0.899 245 L HN 0.475 nan 8.230 nan 0.000 0.433 246 A N 0.513 123.425 122.820 0.154 0.000 1.883 246 A HA -0.149 4.167 4.320 -0.005 0.000 0.217 246 A C 2.421 180.052 177.584 0.079 0.000 1.186 246 A CA 1.831 53.928 52.037 0.100 0.000 0.624 246 A CB -1.313 17.732 19.000 0.076 0.000 0.822 246 A HN 0.435 nan 8.150 nan 0.000 0.444 247 G N -1.173 107.665 108.800 0.064 0.000 2.459 247 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.217 247 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.217 247 G C 1.366 176.230 174.900 -0.060 0.000 1.183 247 G CA 1.200 46.277 45.100 -0.037 0.000 0.776 247 G HN 0.432 nan 8.290 nan 0.000 0.552 248 F N 1.360 121.355 119.950 0.076 0.000 2.186 248 F HA 0.016 4.539 4.527 -0.006 0.000 0.299 248 F C 3.103 178.905 175.800 0.004 0.000 1.090 248 F CA 1.300 59.342 58.000 0.070 0.000 1.307 248 F CB -0.239 38.765 39.000 0.006 0.000 1.019 248 F HN 0.076 nan 8.300 nan 0.000 0.489 249 S N -0.307 115.482 115.700 0.148 0.000 2.368 249 S HA -0.140 4.327 4.470 -0.005 0.000 0.225 249 S C 2.168 176.799 174.600 0.052 0.000 1.030 249 S CA 0.843 59.082 58.200 0.065 0.000 0.999 249 S CB -0.148 63.081 63.200 0.048 0.000 0.844 249 S HN 0.189 nan 8.310 nan 0.000 0.459 250 R N 1.393 121.920 120.500 0.046 0.000 2.152 250 R HA 0.117 4.454 4.340 -0.005 0.000 0.232 250 R C 2.000 178.315 176.300 0.025 0.000 1.117 250 R CA 1.022 57.138 56.100 0.027 0.000 0.981 250 R CB -0.959 29.350 30.300 0.014 0.000 0.870 250 R HN 0.410 nan 8.270 nan 0.000 0.451 251 A N 0.620 123.463 122.820 0.039 0.000 2.235 251 A HA 0.015 4.332 4.320 -0.005 0.000 0.208 251 A C 0.520 178.150 177.584 0.076 0.000 1.172 251 A CA 0.200 52.265 52.037 0.047 0.000 0.786 251 A CB -0.192 18.846 19.000 0.064 0.000 0.804 251 A HN 0.364 nan 8.150 nan 0.000 0.479 252 R N -3.423 117.117 120.500 0.066 0.000 3.989 252 R HA -0.263 4.074 4.340 -0.005 0.000 0.377 252 R C 1.156 177.495 176.300 0.065 0.000 1.158 252 R CA 0.640 56.771 56.100 0.051 0.000 1.035 252 R CB -2.396 27.927 30.300 0.040 0.000 1.557 252 R HN 0.636 nan 8.270 nan 0.000 0.551 253 A N 0.546 123.430 122.820 0.107 0.000 2.072 253 A HA 0.190 4.506 4.320 -0.005 0.000 0.216 253 A C 0.977 178.431 177.584 -0.218 0.000 1.156 253 A CA 0.519 52.628 52.037 0.120 0.000 0.701 253 A CB 0.278 19.551 19.000 0.454 0.000 0.816 253 A HN 0.180 nan 8.150 nan 0.000 0.458 254 L N -0.180 120.881 121.223 -0.270 0.000 2.334 254 L HA 0.364 4.701 4.340 -0.005 0.000 0.275 254 L C 0.584 177.333 176.870 -0.201 0.000 1.036 254 L CA -0.619 53.972 54.840 -0.415 0.000 0.807 254 L CB 1.736 43.582 42.059 -0.356 0.000 1.231 254 L HN 0.144 nan 8.230 nan 0.000 0.438 255 S N 0.008 115.598 115.700 -0.183 0.000 2.549 255 S HA 0.070 4.537 4.470 -0.005 0.000 0.283 255 S C 0.970 175.516 174.600 -0.091 0.000 1.320 255 S CA -0.161 57.977 58.200 -0.103 0.000 1.058 255 S CB 0.629 63.777 63.200 -0.088 0.000 0.882 255 S HN 0.766 nan 8.310 nan 0.000 0.498 256 T N 1.580 116.098 114.554 -0.059 0.000 3.105 256 T HA 0.195 4.542 4.350 -0.005 0.000 0.253 256 T C 0.533 175.209 174.700 -0.040 0.000 1.047 256 T CA -0.524 61.549 62.100 -0.045 0.000 0.944 256 T CB -0.362 68.490 68.868 -0.027 0.000 1.016 256 T HN 0.512 nan 8.240 nan 0.000 0.544 257 N N 2.813 121.484 118.700 -0.047 0.000 2.454 257 N HA 0.020 4.756 4.740 -0.005 0.000 0.260 257 N C 1.231 176.715 175.510 -0.043 0.000 1.218 257 N CA 0.482 53.506 53.050 -0.044 0.000 0.904 257 N CB 1.295 39.749 38.487 -0.055 0.000 1.065 257 N HN 0.468 nan 8.380 nan 0.000 0.462 258 S N 1.018 116.698 115.700 -0.033 0.000 2.558 258 S HA -0.010 4.457 4.470 -0.005 0.000 0.217 258 S C 0.318 174.900 174.600 -0.030 0.000 0.975 258 S CA -0.244 57.939 58.200 -0.029 0.000 0.912 258 S CB 0.213 63.403 63.200 -0.017 0.000 0.776 258 S HN 0.552 nan 8.310 nan 0.000 0.526 259 D N 3.309 123.687 120.400 -0.036 0.000 2.380 259 D HA 0.291 4.928 4.640 -0.005 0.000 0.230 259 D C -1.503 174.769 176.300 -0.046 0.000 1.154 259 D CA -2.404 51.574 54.000 -0.038 0.000 0.859 259 D CB 1.712 42.488 40.800 -0.040 0.000 1.045 259 D HN 0.065 nan 8.370 nan 0.000 0.495 260 P HA -0.104 nan 4.420 nan 0.000 0.223 260 P C 0.855 178.125 177.300 -0.049 0.000 1.151 260 P CA 0.725 63.799 63.100 -0.044 0.000 0.787 260 P CB 0.505 32.188 31.700 -0.029 0.000 0.788 261 K N -0.522 119.850 120.400 -0.046 0.000 2.211 261 K HA 0.041 4.357 4.320 -0.005 0.000 0.203 261 K C 1.811 178.368 176.600 -0.072 0.000 1.050 261 K CA 0.886 57.142 56.287 -0.052 0.000 0.945 261 K CB -0.114 32.360 32.500 -0.043 0.000 0.732 261 K HN 0.234 nan 8.250 nan 0.000 0.451 262 L N -1.254 119.920 121.223 -0.082 0.000 2.920 262 L HA 0.225 4.562 4.340 -0.005 0.000 0.257 262 L C 1.972 178.767 176.870 -0.126 0.000 1.150 262 L CA -0.086 54.684 54.840 -0.117 0.000 0.959 262 L CB 0.237 42.226 42.059 -0.117 0.000 1.321 262 L HN 0.003 nan 8.230 nan 0.000 0.555 263 A N -0.254 122.508 122.820 -0.096 0.000 1.883 263 A HA -0.230 4.087 4.320 -0.005 0.000 0.217 263 A C 1.292 178.817 177.584 -0.097 0.000 1.186 263 A CA 1.258 53.242 52.037 -0.090 0.000 0.624 263 A CB -0.658 18.296 19.000 -0.077 0.000 0.822 263 A HN 0.459 nan 8.150 nan 0.000 0.444 264 C N 1.630 120.872 119.300 -0.098 0.000 2.239 264 C HA 0.681 5.137 4.460 -0.005 0.000 0.325 264 C C 0.288 175.200 174.990 -0.130 0.000 1.231 264 C CA -0.798 58.160 59.018 -0.100 0.000 1.652 264 C CB -0.926 26.766 27.740 -0.081 0.000 2.284 264 C HN 0.508 nan 8.230 nan 0.000 0.499 265 R N 4.538 124.948 120.500 -0.150 0.000 2.818 265 R HA 0.316 4.653 4.340 -0.005 0.000 0.258 265 R C -3.179 173.016 176.300 -0.174 0.000 1.797 265 R CA -1.385 54.617 56.100 -0.162 0.000 1.532 265 R CB 0.206 30.354 30.300 -0.254 0.000 1.413 265 R HN 0.361 nan 8.270 nan 0.000 0.622 266 P HA 0.016 nan 4.420 nan 0.000 0.266 266 P C -0.255 176.707 177.300 -0.564 0.000 1.195 266 P CA 0.171 62.942 63.100 -0.549 0.000 0.768 266 P CB 0.063 31.343 31.700 -0.699 0.000 0.838 267 F N -2.118 117.549 119.950 -0.472 0.000 2.825 267 F HA -0.261 4.263 4.527 -0.006 0.000 0.358 267 F C 1.017 176.327 175.800 -0.817 0.000 0.639 267 F CA 0.902 58.311 58.000 -0.986 0.000 1.153 267 F CB -2.445 35.860 39.000 -1.158 0.000 1.610 267 F HN 0.505 nan 8.300 nan 0.000 0.305 268 H N 2.925 121.785 119.070 -0.351 0.000 2.562 268 H HA 0.162 4.715 4.556 -0.005 0.000 0.352 268 H C -1.731 173.506 175.328 -0.152 0.000 1.125 268 H CA -1.192 54.733 56.048 -0.205 0.000 1.379 268 H CB 1.629 31.311 29.762 -0.134 0.000 1.464 268 H HN -0.228 nan 8.280 nan 0.000 0.563 269 P HA -0.108 nan 4.420 nan 0.000 0.217 269 P C 0.493 177.830 177.300 0.062 0.000 1.148 269 P CA 1.709 64.734 63.100 -0.124 0.000 0.828 269 P CB 0.249 31.831 31.700 -0.197 0.000 0.783 270 K N -0.537 120.047 120.400 0.308 0.000 2.387 270 K HA 0.078 4.395 4.320 -0.005 0.000 0.198 270 K C 0.625 177.290 176.600 0.107 0.000 1.022 270 K CA -0.269 56.148 56.287 0.216 0.000 1.128 270 K CB 0.061 32.693 32.500 0.221 0.000 0.853 270 K HN 0.262 nan 8.250 nan 0.000 0.523 271 R N 1.943 122.496 120.500 0.089 0.000 2.640 271 R HA -0.039 4.297 4.340 -0.005 0.000 0.270 271 R C -0.340 175.963 176.300 0.005 0.000 1.024 271 R CA 0.778 56.879 56.100 0.001 0.000 1.085 271 R CB 0.164 30.436 30.300 -0.047 0.000 0.963 271 R HN 0.008 nan 8.270 nan 0.000 0.426 272 D N 0.879 121.272 120.400 -0.011 0.000 2.783 272 D HA 0.208 4.845 4.640 -0.005 0.000 0.306 272 D C 0.046 176.339 176.300 -0.012 0.000 1.633 272 D CA 0.130 54.127 54.000 -0.004 0.000 0.796 272 D CB 0.361 41.157 40.800 -0.008 0.000 1.230 272 D HN 0.914 nan 8.370 nan 0.000 0.441 273 G N 0.374 109.173 108.800 -0.002 0.000 2.362 273 G HA2 0.273 4.229 3.960 -0.005 0.000 0.656 273 G HA3 0.273 4.229 3.960 -0.005 0.000 0.656 273 G C -0.582 174.326 174.900 0.014 0.000 1.376 273 G CA -0.699 44.400 45.100 -0.001 0.000 0.971 273 G HN 0.335 nan 8.290 nan 0.000 0.636 274 F N -0.390 119.551 119.950 -0.015 0.000 2.375 274 F HA 0.814 5.338 4.527 -0.005 0.000 0.313 274 F C 0.212 175.966 175.800 -0.077 0.000 1.176 274 F CA -1.244 56.728 58.000 -0.047 0.000 1.142 274 F CB 1.189 40.197 39.000 0.014 0.000 1.275 274 F HN 0.388 nan 8.300 nan 0.000 0.544 275 V N 3.811 123.841 119.914 0.193 0.000 2.417 275 V HA 0.230 4.346 4.120 -0.005 0.000 0.291 275 V C 0.062 176.240 176.094 0.141 0.000 1.024 275 V CA -0.860 61.459 62.300 0.032 0.000 0.861 275 V CB 1.411 33.217 31.823 -0.029 0.000 0.985 275 V HN 0.946 nan 8.190 nan 0.000 0.436 276 M N 4.111 123.710 119.600 -0.002 0.000 2.219 276 M HA 0.514 4.991 4.480 -0.005 0.000 0.353 276 M C 0.536 176.751 176.300 -0.141 0.000 1.304 276 M CA 0.327 55.603 55.300 -0.040 0.000 1.115 276 M CB 0.517 33.019 32.600 -0.163 0.000 1.664 276 M HN 0.824 nan 8.290 nan 0.000 0.459 277 G N 3.643 112.364 108.800 -0.131 0.000 2.932 277 G HA2 0.719 4.676 3.960 -0.005 0.000 0.283 277 G HA3 0.719 4.676 3.960 -0.005 0.000 0.283 277 G C -1.663 173.140 174.900 -0.162 0.000 1.336 277 G CA -0.657 44.348 45.100 -0.158 0.000 1.056 277 G HN 0.790 nan 8.290 nan 0.000 0.522 278 E N -2.174 117.945 120.200 -0.134 0.000 2.429 278 E HA 0.745 5.092 4.350 -0.005 0.000 0.276 278 E C -0.312 176.231 176.600 -0.096 0.000 0.953 278 E CA -0.855 55.485 56.400 -0.101 0.000 0.787 278 E CB 2.186 31.847 29.700 -0.065 0.000 1.307 278 E HN 1.498 nan 8.360 nan 0.000 0.458 279 G N -0.442 108.292 108.800 -0.111 0.000 2.359 279 G HA2 0.497 4.454 3.960 -0.005 0.000 0.293 279 G HA3 0.497 4.454 3.960 -0.005 0.000 0.293 279 G C -1.786 173.019 174.900 -0.159 0.000 1.300 279 G CA -0.355 44.654 45.100 -0.151 0.000 0.888 279 G HN 0.976 nan 8.290 nan 0.000 0.541 280 A N -1.175 121.529 122.820 -0.193 0.000 2.475 280 A HA 1.093 5.410 4.320 -0.005 0.000 0.301 280 A C -0.180 177.297 177.584 -0.177 0.000 1.059 280 A CA 0.372 52.305 52.037 -0.173 0.000 0.710 280 A CB 1.617 20.507 19.000 -0.184 0.000 1.288 280 A HN 2.554 nan 8.150 nan 0.000 0.408 281 A N 1.005 123.728 122.820 -0.161 0.000 2.374 281 A HA 0.741 5.058 4.320 -0.005 0.000 0.305 281 A C -1.198 176.303 177.584 -0.138 0.000 1.053 281 A CA -0.468 51.467 52.037 -0.169 0.000 0.726 281 A CB 1.426 20.295 19.000 -0.217 0.000 1.229 281 A HN 1.407 nan 8.150 nan 0.000 0.431 282 V N 2.669 122.507 119.914 -0.126 0.000 2.789 282 V HA 0.601 4.718 4.120 -0.005 0.000 0.311 282 V C -1.050 174.989 176.094 -0.092 0.000 1.073 282 V CA -0.468 61.773 62.300 -0.098 0.000 0.921 282 V CB 1.700 33.468 31.823 -0.091 0.000 1.009 282 V HN 0.781 nan 8.190 nan 0.000 0.426 283 L N 4.053 125.231 121.223 -0.075 0.000 2.362 283 L HA 0.624 4.961 4.340 -0.005 0.000 0.271 283 L C -0.307 176.536 176.870 -0.045 0.000 1.002 283 L CA -0.510 54.291 54.840 -0.064 0.000 0.818 283 L CB 2.078 44.092 42.059 -0.075 0.000 1.298 283 L HN 0.370 nan 8.230 nan 0.000 0.420 284 V N 4.196 124.088 119.914 -0.036 0.000 2.368 284 V HA 0.312 4.429 4.120 -0.005 0.000 0.266 284 V C -0.028 176.026 176.094 -0.066 0.000 1.045 284 V CA -0.360 61.909 62.300 -0.051 0.000 0.899 284 V CB 0.922 32.714 31.823 -0.051 0.000 1.006 284 V HN 0.398 nan 8.190 nan 0.000 0.470 285 L N 4.845 126.026 121.223 -0.070 0.000 2.343 285 L HA 0.641 4.978 4.340 -0.005 0.000 0.275 285 L C 0.040 176.834 176.870 -0.128 0.000 1.056 285 L CA 0.309 55.112 54.840 -0.062 0.000 0.804 285 L CB 1.404 43.456 42.059 -0.012 0.000 1.203 285 L HN 0.763 nan 8.230 nan 0.000 0.440 286 E N 1.308 121.435 120.200 -0.122 0.000 2.352 286 E HA 0.180 4.527 4.350 -0.005 0.000 0.280 286 E C -1.279 175.251 176.600 -0.118 0.000 0.930 286 E CA -0.710 55.560 56.400 -0.216 0.000 0.765 286 E CB 1.444 30.985 29.700 -0.265 0.000 1.219 286 E HN 0.517 nan 8.360 nan 0.000 0.434 287 E N 3.130 123.237 120.200 -0.154 0.000 2.442 287 E HA -0.106 4.241 4.350 -0.005 0.000 0.262 287 E C 0.024 176.650 176.600 0.044 0.000 1.004 287 E CA 0.300 56.681 56.400 -0.033 0.000 0.928 287 E CB 0.494 30.164 29.700 -0.051 0.000 0.937 287 E HN 0.690 nan 8.360 nan 0.000 0.446 288 Y N 5.152 125.444 120.300 -0.013 0.000 2.097 288 Y HA -0.246 4.301 4.550 -0.005 0.000 0.282 288 Y C 1.800 177.703 175.900 0.004 0.000 1.152 288 Y CA 2.205 60.304 58.100 -0.003 0.000 1.136 288 Y CB 0.222 38.687 38.460 0.009 0.000 0.975 288 Y HN 0.562 nan 8.280 nan 0.000 0.498 289 E N -0.666 119.546 120.200 0.021 0.000 2.110 289 E HA -0.255 4.092 4.350 -0.005 0.000 0.193 289 E C 2.266 178.802 176.600 -0.105 0.000 0.988 289 E CA 1.415 57.769 56.400 -0.077 0.000 0.804 289 E CB -0.811 28.920 29.700 0.051 0.000 0.745 289 E HN 0.661 nan 8.360 nan 0.000 0.458 290 H N 0.770 119.755 119.070 -0.142 0.000 2.319 290 H HA -0.069 4.484 4.556 -0.005 0.000 0.299 290 H C 1.854 177.054 175.328 -0.212 0.000 1.092 290 H CA 1.857 57.807 56.048 -0.163 0.000 1.302 290 H CB 0.135 29.785 29.762 -0.187 0.000 1.373 290 H HN 0.123 nan 8.280 nan 0.000 0.497 291 A N 0.449 123.222 122.820 -0.078 0.000 1.902 291 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 291 A C 2.928 180.376 177.584 -0.227 0.000 1.181 291 A CA 1.727 53.668 52.037 -0.160 0.000 0.623 291 A CB -0.935 17.963 19.000 -0.170 0.000 0.818 291 A HN 0.307 nan 8.150 nan 0.000 0.443 292 V N -0.165 119.552 119.914 -0.327 0.000 2.343 292 V HA -0.281 3.836 4.120 -0.005 0.000 0.247 292 V C 2.731 178.709 176.094 -0.192 0.000 1.051 292 V CA 2.340 64.461 62.300 -0.298 0.000 1.036 292 V CB -0.757 30.818 31.823 -0.414 0.000 0.654 292 V HN 0.743 nan 8.190 nan 0.000 0.451 293 Q N 1.215 120.901 119.800 -0.190 0.000 2.124 293 Q HA -0.206 4.131 4.340 -0.005 0.000 0.202 293 Q C 2.114 178.034 176.000 -0.133 0.000 0.977 293 Q CA 1.868 57.581 55.803 -0.150 0.000 0.850 293 Q CB -0.217 28.423 28.738 -0.163 0.000 0.901 293 Q HN 0.782 nan 8.270 nan 0.000 0.429 294 R N -0.840 119.566 120.500 -0.156 0.000 2.359 294 R HA 0.260 4.597 4.340 -0.005 0.000 0.231 294 R C -0.243 176.018 176.300 -0.066 0.000 0.913 294 R CA -0.077 55.967 56.100 -0.092 0.000 1.075 294 R CB 0.125 30.384 30.300 -0.068 0.000 1.087 294 R HN 0.017 nan 8.270 nan 0.000 0.515 295 R N 0.227 120.674 120.500 -0.090 0.000 3.333 295 R HA -0.174 4.163 4.340 -0.005 0.000 0.256 295 R C -0.352 175.904 176.300 -0.074 0.000 1.010 295 R CA 0.457 56.510 56.100 -0.077 0.000 0.680 295 R CB -2.092 28.177 30.300 -0.051 0.000 1.102 295 R HN 0.528 nan 8.270 nan 0.000 0.440 296 A N 1.423 124.185 122.820 -0.096 0.000 2.466 296 A HA 0.204 4.521 4.320 -0.005 0.000 0.238 296 A C 0.799 178.304 177.584 -0.132 0.000 1.074 296 A CA -0.174 51.800 52.037 -0.105 0.000 0.774 296 A CB 0.358 19.283 19.000 -0.125 0.000 1.015 296 A HN 0.352 nan 8.150 nan 0.000 0.498 297 R N 2.054 122.452 120.500 -0.169 0.000 2.267 297 R HA 0.370 4.707 4.340 -0.005 0.000 0.319 297 R C -1.198 174.880 176.300 -0.369 0.000 1.067 297 R CA 0.022 55.982 56.100 -0.233 0.000 0.936 297 R CB -0.087 30.060 30.300 -0.256 0.000 1.006 297 R HN 0.640 nan 8.270 nan 0.000 0.452 298 I N 5.779 126.184 120.570 -0.273 0.000 2.354 298 I HA 0.133 4.300 4.170 -0.005 0.000 0.292 298 I C 0.175 176.134 176.117 -0.263 0.000 0.989 298 I CA -0.621 60.534 61.300 -0.242 0.000 1.188 298 I CB 1.446 39.401 38.000 -0.074 0.000 1.342 298 I HN 0.634 nan 8.210 nan 0.000 0.457 299 Y N 4.767 124.914 120.300 -0.255 0.000 2.301 299 Y HA 0.378 4.925 4.550 -0.006 0.000 0.295 299 Y C 1.125 176.968 175.900 -0.096 0.000 1.119 299 Y CA 0.377 58.237 58.100 -0.400 0.000 1.162 299 Y CB 0.155 38.318 38.460 -0.495 0.000 1.046 299 Y HN 0.653 nan 8.280 nan 0.000 0.538 300 A N -0.736 122.143 122.820 0.099 0.000 2.544 300 A HA 0.453 4.770 4.320 -0.005 0.000 0.291 300 A C -1.489 176.130 177.584 0.059 0.000 1.055 300 A CA -0.843 51.242 52.037 0.080 0.000 0.651 300 A CB 0.771 19.805 19.000 0.056 0.000 1.296 300 A HN 0.044 nan 8.150 nan 0.000 0.431 301 E N 0.416 120.647 120.200 0.052 0.000 2.179 301 E HA 0.578 4.924 4.350 -0.005 0.000 0.275 301 E C -1.256 175.321 176.600 -0.039 0.000 0.945 301 E CA -0.604 55.814 56.400 0.030 0.000 0.792 301 E CB 1.609 31.332 29.700 0.039 0.000 1.125 301 E HN 0.472 nan 8.360 nan 0.000 0.397 302 V N 6.763 126.613 119.914 -0.107 0.000 2.408 302 V HA 0.072 4.189 4.120 -0.005 0.000 0.267 302 V C 1.021 176.853 176.094 -0.437 0.000 1.047 302 V CA 0.090 62.183 62.300 -0.345 0.000 0.937 302 V CB 0.895 32.395 31.823 -0.539 0.000 0.999 302 V HN 0.828 nan 8.190 nan 0.000 0.472 303 L N 3.777 124.795 121.223 -0.342 0.000 2.425 303 L HA 0.490 4.826 4.340 -0.005 0.000 0.215 303 L C 1.083 177.879 176.870 -0.123 0.000 1.065 303 L CA 0.792 55.544 54.840 -0.147 0.000 0.842 303 L CB 0.328 42.369 42.059 -0.030 0.000 1.033 303 L HN 0.788 nan 8.230 nan 0.000 0.474 304 G N -1.783 106.863 108.800 -0.257 0.000 2.677 304 G HA2 0.435 4.391 3.960 -0.005 0.000 0.291 304 G HA3 0.435 4.391 3.960 -0.005 0.000 0.291 304 G C -2.513 172.441 174.900 0.090 0.000 1.435 304 G CA -0.203 44.919 45.100 0.038 0.000 0.826 304 G HN -0.227 nan 8.290 nan 0.000 0.491 305 Y N 0.160 120.536 120.300 0.126 0.000 2.401 305 Y HA 0.705 5.253 4.550 -0.004 0.000 0.330 305 Y C -0.212 175.754 175.900 0.110 0.000 1.071 305 Y CA -1.117 57.056 58.100 0.122 0.000 1.049 305 Y CB 1.874 40.496 38.460 0.271 0.000 1.239 305 Y HN 0.975 nan 8.280 nan 0.000 0.437 306 G N 5.105 113.951 108.800 0.077 0.000 2.542 306 G HA2 0.695 4.652 3.960 -0.005 0.000 0.311 306 G HA3 0.695 4.652 3.960 -0.005 0.000 0.311 306 G C -2.372 172.452 174.900 -0.126 0.000 1.298 306 G CA -0.881 44.175 45.100 -0.072 0.000 0.973 306 G HN 0.509 nan 8.290 nan 0.000 0.487 307 L N 1.056 122.192 121.223 -0.145 0.000 2.409 307 L HA 0.826 5.163 4.340 -0.005 0.000 0.262 307 L C 0.251 177.117 176.870 -0.007 0.000 0.992 307 L CA -0.600 54.203 54.840 -0.060 0.000 0.817 307 L CB 2.474 44.459 42.059 -0.123 0.000 1.350 307 L HN 0.852 nan 8.230 nan 0.000 0.411 308 S N -0.105 115.625 115.700 0.050 0.000 2.643 308 S HA 0.954 5.421 4.470 -0.005 0.000 0.270 308 S C -0.843 173.792 174.600 0.058 0.000 1.166 308 S CA -0.351 57.871 58.200 0.036 0.000 0.815 308 S CB 1.705 64.922 63.200 0.028 0.000 1.139 308 S HN 0.901 nan 8.310 nan 0.000 0.472 309 G N -0.175 108.647 108.800 0.037 0.000 2.566 309 G HA2 0.543 4.499 3.960 -0.005 0.000 0.311 309 G HA3 0.543 4.499 3.960 -0.005 0.000 0.311 309 G C -0.475 174.439 174.900 0.023 0.000 1.322 309 G CA -0.683 44.442 45.100 0.042 0.000 0.969 309 G HN 0.567 nan 8.290 nan 0.000 0.490 310 D N 1.821 122.234 120.400 0.022 0.000 2.144 310 D HA 0.014 4.651 4.640 -0.005 0.000 0.200 310 D C 2.161 178.470 176.300 0.014 0.000 0.978 310 D CA 1.631 55.636 54.000 0.007 0.000 0.833 310 D CB -0.028 40.776 40.800 0.007 0.000 0.961 310 D HN 0.979 nan 8.370 nan 0.000 0.470 311 A N -0.747 122.086 122.820 0.022 0.000 2.687 311 A HA -0.060 4.257 4.320 -0.005 0.000 0.299 311 A C 1.221 178.814 177.584 0.016 0.000 1.497 311 A CA 1.301 53.348 52.037 0.017 0.000 0.751 311 A CB -1.588 17.418 19.000 0.009 0.000 1.048 311 A HN 0.440 nan 8.150 nan 0.000 0.464 312 G N -1.237 107.580 108.800 0.029 0.000 2.543 312 G HA2 0.460 4.417 3.960 -0.005 0.000 0.202 312 G HA3 0.460 4.417 3.960 -0.005 0.000 0.202 312 G C 0.117 175.048 174.900 0.052 0.000 1.897 312 G CA 0.489 45.614 45.100 0.042 0.000 0.726 312 G HN 0.778 nan 8.290 nan 0.000 0.804 313 H N 1.044 120.106 119.070 -0.014 0.000 2.483 313 H HA 0.319 4.872 4.556 -0.006 0.000 0.338 313 H C 1.713 177.019 175.328 -0.037 0.000 1.152 313 H CA -0.135 55.897 56.048 -0.027 0.000 1.264 313 H CB 1.817 31.562 29.762 -0.029 0.000 1.510 313 H HN 0.299 nan 8.280 nan 0.000 0.530 314 I N 0.722 121.201 120.570 -0.150 0.000 2.546 314 I HA -0.082 4.085 4.170 -0.005 0.000 0.255 314 I C 1.341 177.432 176.117 -0.044 0.000 1.163 314 I CA 1.573 62.830 61.300 -0.072 0.000 1.457 314 I CB -0.047 37.858 38.000 -0.159 0.000 1.092 314 I HN 0.496 nan 8.210 nan 0.000 0.434 315 T N -2.179 112.419 114.554 0.075 0.000 2.980 315 T HA 0.536 4.883 4.350 -0.005 0.000 0.252 315 T C 0.829 175.489 174.700 -0.067 0.000 0.962 315 T CA 0.258 62.121 62.100 -0.395 0.000 0.932 315 T CB -0.202 68.144 68.868 -0.870 0.000 1.188 315 T HN 0.320 nan 8.240 nan 0.000 0.500 316 A N 3.644 126.430 122.820 -0.057 0.000 2.316 316 A HA 0.747 5.064 4.320 -0.005 0.000 0.284 316 A C -2.418 175.156 177.584 -0.018 0.000 1.115 316 A CA -1.705 50.234 52.037 -0.164 0.000 0.812 316 A CB 0.309 18.967 19.000 -0.570 0.000 1.064 316 A HN 0.345 nan 8.150 nan 0.000 0.489 317 P HA 0.167 nan 4.420 nan 0.000 0.276 317 P C -0.893 176.381 177.300 -0.043 0.000 1.261 317 P CA -0.509 62.576 63.100 -0.026 0.000 0.800 317 P CB 0.453 32.113 31.700 -0.067 0.000 1.066 318 D N 2.066 122.433 120.400 -0.055 0.000 2.531 318 D HA -0.024 4.613 4.640 -0.005 0.000 0.239 318 D C -0.999 175.279 176.300 -0.036 0.000 1.144 318 D CA -0.663 53.315 54.000 -0.036 0.000 0.869 318 D CB 0.174 40.947 40.800 -0.045 0.000 1.160 318 D HN 0.262 nan 8.370 nan 0.000 0.484 319 P HA -0.129 nan 4.420 nan 0.000 0.219 319 P C 0.709 178.010 177.300 0.002 0.000 1.146 319 P CA 1.013 64.108 63.100 -0.008 0.000 0.808 319 P CB 0.570 32.270 31.700 -0.001 0.000 0.779 320 E N -1.293 118.916 120.200 0.015 0.000 2.474 320 E HA 0.162 4.509 4.350 -0.005 0.000 0.195 320 E C 1.285 177.915 176.600 0.050 0.000 1.039 320 E CA 0.346 56.781 56.400 0.058 0.000 0.881 320 E CB -0.389 29.364 29.700 0.089 0.000 0.970 320 E HN 0.232 nan 8.360 nan 0.000 0.486 321 G N 2.295 111.086 108.800 -0.016 0.000 2.198 321 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.260 321 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.260 321 G C 0.792 175.668 174.900 -0.040 0.000 1.025 321 G CA 0.880 45.940 45.100 -0.067 0.000 0.769 321 G HN 0.270 nan 8.290 nan 0.000 0.507 322 E N -0.126 120.067 120.200 -0.012 0.000 2.070 322 E HA -0.024 4.323 4.350 -0.005 0.000 0.197 322 E C 2.726 179.309 176.600 -0.029 0.000 1.004 322 E CA 1.951 58.349 56.400 -0.004 0.000 0.805 322 E CB -0.601 29.095 29.700 -0.006 0.000 0.744 322 E HN 0.603 nan 8.360 nan 0.000 0.451 323 G N 0.322 109.085 108.800 -0.062 0.000 2.418 323 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.217 323 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.217 323 G C 1.669 176.528 174.900 -0.069 0.000 1.158 323 G CA 0.983 46.046 45.100 -0.062 0.000 0.771 323 G HN 0.399 nan 8.290 nan 0.000 0.545 324 A N 0.627 123.342 122.820 -0.175 0.000 1.883 324 A HA 0.013 4.329 4.320 -0.005 0.000 0.217 324 A C 2.400 180.009 177.584 0.042 0.000 1.186 324 A CA 1.590 53.553 52.037 -0.123 0.000 0.624 324 A CB -0.562 18.231 19.000 -0.344 0.000 0.822 324 A HN 0.436 nan 8.150 nan 0.000 0.444 325 L N -0.598 120.634 121.223 0.015 0.000 2.013 325 L HA -0.251 4.086 4.340 -0.005 0.000 0.212 325 L C 2.746 179.624 176.870 0.014 0.000 1.073 325 L CA 1.958 56.816 54.840 0.029 0.000 0.753 325 L CB -0.271 41.809 42.059 0.035 0.000 0.890 325 L HN 0.358 nan 8.230 nan 0.000 0.432 326 R N -0.715 119.790 120.500 0.007 0.000 2.092 326 R HA -0.174 4.163 4.340 -0.005 0.000 0.231 326 R C 2.513 178.822 176.300 0.015 0.000 1.119 326 R CA 1.585 57.685 56.100 0.001 0.000 0.970 326 R CB -0.778 29.519 30.300 -0.005 0.000 0.864 326 R HN 0.717 nan 8.270 nan 0.000 0.440 327 C N -0.428 118.901 119.300 0.047 0.000 2.457 327 C HA 0.095 4.552 4.460 -0.005 0.000 0.278 327 C C 2.536 177.569 174.990 0.073 0.000 1.309 327 C CA 0.139 59.196 59.018 0.065 0.000 1.735 327 C CB -0.783 27.023 27.740 0.111 0.000 1.992 327 C HN 0.345 nan 8.230 nan 0.000 0.493 328 M N 1.898 121.555 119.600 0.095 0.000 2.086 328 M HA -0.081 4.396 4.480 -0.005 0.000 0.261 328 M C 2.814 179.132 176.300 0.030 0.000 1.067 328 M CA 2.225 57.581 55.300 0.093 0.000 1.116 328 M CB -0.632 32.049 32.600 0.135 0.000 1.348 328 M HN 0.574 nan 8.290 nan 0.000 0.407 329 A N 0.299 123.111 122.820 -0.014 0.000 1.933 329 A HA -0.054 4.263 4.320 -0.005 0.000 0.218 329 A C 2.344 179.916 177.584 -0.021 0.000 1.175 329 A CA 1.894 53.901 52.037 -0.050 0.000 0.628 329 A CB -0.855 18.108 19.000 -0.062 0.000 0.814 329 A HN 0.517 nan 8.150 nan 0.000 0.444 330 A N -0.187 122.630 122.820 -0.006 0.000 1.930 330 A HA 0.202 4.519 4.320 -0.005 0.000 0.217 330 A C 2.483 180.078 177.584 0.017 0.000 1.175 330 A CA 1.905 53.939 52.037 -0.005 0.000 0.627 330 A CB -0.933 18.056 19.000 -0.019 0.000 0.815 330 A HN 1.018 nan 8.150 nan 0.000 0.443 331 A N -0.153 122.691 122.820 0.040 0.000 1.902 331 A HA -0.033 4.284 4.320 -0.005 0.000 0.217 331 A C 2.157 179.777 177.584 0.061 0.000 1.181 331 A CA 1.473 53.553 52.037 0.072 0.000 0.623 331 A CB -0.578 18.475 19.000 0.089 0.000 0.818 331 A HN 0.474 nan 8.150 nan 0.000 0.443 332 L N -0.746 120.501 121.223 0.040 0.000 2.056 332 L HA -0.184 4.153 4.340 -0.005 0.000 0.207 332 L C 2.627 179.508 176.870 0.019 0.000 1.078 332 L CA 1.882 56.739 54.840 0.029 0.000 0.749 332 L CB -0.461 41.597 42.059 -0.002 0.000 0.901 332 L HN 0.465 nan 8.230 nan 0.000 0.433 333 K N 0.357 120.762 120.400 0.007 0.000 2.032 333 K HA -0.267 4.050 4.320 -0.005 0.000 0.209 333 K C 1.838 178.450 176.600 0.020 0.000 1.048 333 K CA 2.100 58.389 56.287 0.003 0.000 0.927 333 K CB -0.105 32.389 32.500 -0.010 0.000 0.712 333 K HN 0.125 nan 8.250 nan 0.000 0.441 334 D N -0.100 120.326 120.400 0.045 0.000 2.123 334 D HA -0.118 4.519 4.640 -0.005 0.000 0.196 334 D C 1.538 177.904 176.300 0.110 0.000 0.992 334 D CA 1.433 55.484 54.000 0.086 0.000 0.833 334 D CB -0.057 40.838 40.800 0.157 0.000 0.954 334 D HN 0.356 nan 8.370 nan 0.000 0.455 335 A N -0.752 122.123 122.820 0.092 0.000 2.119 335 A HA 0.334 4.651 4.320 -0.005 0.000 0.216 335 A C 1.872 179.491 177.584 0.058 0.000 1.152 335 A CA 1.251 53.337 52.037 0.081 0.000 0.708 335 A CB -0.592 18.439 19.000 0.052 0.000 0.805 335 A HN 0.468 nan 8.150 nan 0.000 0.460 336 G N -0.898 107.925 108.800 0.039 0.000 2.198 336 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.260 336 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.260 336 G C 0.278 175.189 174.900 0.018 0.000 1.025 336 G CA 0.736 45.849 45.100 0.021 0.000 0.769 336 G HN 1.775 nan 8.290 nan 0.000 0.507 337 V N -3.780 116.147 119.914 0.021 0.000 2.815 337 V HA 0.885 5.002 4.120 -0.005 0.000 0.314 337 V C 0.077 176.174 176.094 0.005 0.000 1.064 337 V CA -1.511 60.800 62.300 0.018 0.000 0.952 337 V CB 2.038 33.881 31.823 0.033 0.000 1.020 337 V HN 0.201 nan 8.190 nan 0.000 0.439 338 Q N 2.655 122.452 119.800 -0.005 0.000 2.260 338 Q HA 0.404 4.741 4.340 -0.005 0.000 0.242 338 Q C -1.959 174.028 176.000 -0.022 0.000 0.932 338 Q CA -2.284 53.503 55.803 -0.027 0.000 0.891 338 Q CB 1.354 30.070 28.738 -0.037 0.000 1.222 338 Q HN 0.516 nan 8.270 nan 0.000 0.453 339 P HA -0.197 nan 4.420 nan 0.000 0.216 339 P C 0.284 177.600 177.300 0.027 0.000 1.150 339 P CA 1.466 64.574 63.100 0.012 0.000 0.843 339 P CB 0.367 31.946 31.700 -0.202 0.000 0.787 340 E N -0.333 119.712 120.200 -0.257 0.000 2.409 340 E HA -0.151 4.196 4.350 -0.005 0.000 0.198 340 E C 1.460 177.797 176.600 -0.439 0.000 1.024 340 E CA 0.802 56.746 56.400 -0.760 0.000 0.861 340 E CB -0.841 28.629 29.700 -0.383 0.000 0.788 340 E HN 0.485 nan 8.360 nan 0.000 0.521 341 E N 0.116 120.240 120.200 -0.125 0.000 2.478 341 E HA 0.010 4.357 4.350 -0.005 0.000 0.194 341 E C 0.010 176.641 176.600 0.052 0.000 1.045 341 E CA -0.081 56.315 56.400 -0.007 0.000 0.868 341 E CB 0.315 30.023 29.700 0.013 0.000 0.885 341 E HN 0.179 nan 8.360 nan 0.000 0.505 342 I N 1.525 122.160 120.570 0.108 0.000 2.441 342 I HA -0.035 4.132 4.170 -0.005 0.000 0.287 342 I C 1.330 177.472 176.117 0.041 0.000 1.049 342 I CA 0.381 61.725 61.300 0.073 0.000 1.381 342 I CB 1.239 39.303 38.000 0.107 0.000 1.409 342 I HN -0.040 nan 8.210 nan 0.000 0.523 343 S N 5.319 120.915 115.700 -0.172 0.000 2.520 343 S HA 0.124 4.591 4.470 -0.005 0.000 0.219 343 S C -0.026 174.268 174.600 -0.511 0.000 1.028 343 S CA -0.117 57.931 58.200 -0.254 0.000 0.921 343 S CB 0.193 63.295 63.200 -0.163 0.000 0.844 343 S HN 0.576 nan 8.310 nan 0.000 0.495 344 Y N 0.698 120.634 120.300 -0.607 0.000 2.479 344 Y HA 0.676 5.223 4.550 -0.005 0.000 0.338 344 Y C -2.127 173.601 175.900 -0.287 0.000 1.055 344 Y CA -1.813 55.977 58.100 -0.516 0.000 1.023 344 Y CB 1.258 39.455 38.460 -0.437 0.000 1.287 344 Y HN 0.107 nan 8.280 nan 0.000 0.447 345 I N 5.883 125.843 120.570 -1.016 0.000 2.447 345 I HA 0.265 4.431 4.170 -0.005 0.000 0.287 345 I C -0.649 174.850 176.117 -1.030 0.000 1.023 345 I CA -0.878 59.939 61.300 -0.805 0.000 1.083 345 I CB 1.704 39.451 38.000 -0.421 0.000 1.245 345 I HN 0.616 nan 8.210 nan 0.000 0.434 346 N N 5.874 124.125 118.700 -0.749 0.000 2.439 346 N HA 0.306 5.043 4.740 -0.005 0.000 0.243 346 N C -0.295 175.138 175.510 -0.129 0.000 1.088 346 N CA -0.109 52.764 53.050 -0.294 0.000 0.940 346 N CB 1.255 39.750 38.487 0.013 0.000 1.180 346 N HN 0.747 nan 8.380 nan 0.000 0.505 347 A N 2.905 125.705 122.820 -0.032 0.000 2.445 347 A HA 0.019 4.336 4.320 -0.005 0.000 0.242 347 A C 1.172 178.744 177.584 -0.019 0.000 1.075 347 A CA -0.137 51.935 52.037 0.059 0.000 0.777 347 A CB 0.210 19.381 19.000 0.286 0.000 1.013 347 A HN 0.911 nan 8.150 nan 0.000 0.493 348 H N 2.506 121.473 119.070 -0.172 0.000 2.421 348 H HA 0.122 4.675 4.556 -0.005 0.000 0.298 348 H C 1.388 176.584 175.328 -0.219 0.000 1.087 348 H CA 1.247 57.125 56.048 -0.283 0.000 1.330 348 H CB -0.329 29.141 29.762 -0.487 0.000 1.388 348 H HN 0.931 nan 8.280 nan 0.000 0.526 349 A N 0.818 123.551 122.820 -0.146 0.000 2.198 349 A HA -0.168 4.149 4.320 -0.005 0.000 0.322 349 A C 1.593 178.888 177.584 -0.482 0.000 0.870 349 A CA 1.234 53.067 52.037 -0.339 0.000 1.382 349 A CB -0.837 17.727 19.000 -0.726 0.000 0.668 349 A HN 0.777 nan 8.150 nan 0.000 0.299 350 T N -0.396 113.910 114.554 -0.414 0.000 3.086 350 T HA 0.366 4.713 4.350 -0.005 0.000 0.250 350 T C 0.652 175.238 174.700 -0.190 0.000 1.074 350 T CA 0.817 62.680 62.100 -0.395 0.000 0.988 350 T CB 0.003 68.633 68.868 -0.396 0.000 0.988 350 T HN 2.130 nan 8.240 nan 0.000 0.530 351 S N 0.716 116.280 115.700 -0.227 0.000 3.928 351 S HA -0.111 4.356 4.470 -0.005 0.000 0.310 351 S C 0.121 174.689 174.600 -0.053 0.000 1.116 351 S CA 0.473 58.573 58.200 -0.167 0.000 0.864 351 S CB -2.035 61.086 63.200 -0.132 0.000 0.888 351 S HN 1.271 nan 8.310 nan 0.000 0.535 352 T N -0.903 113.638 114.554 -0.022 0.000 2.856 352 T HA 0.715 5.062 4.350 -0.005 0.000 0.283 352 T C -1.587 173.140 174.700 0.045 0.000 1.008 352 T CA -1.728 60.401 62.100 0.049 0.000 0.997 352 T CB 1.828 70.772 68.868 0.127 0.000 0.992 352 T HN -0.063 nan 8.240 nan 0.000 0.454 353 P HA -0.104 nan 4.420 nan 0.000 0.213 353 P C 1.607 178.972 177.300 0.107 0.000 1.170 353 P CA 0.527 63.675 63.100 0.081 0.000 0.902 353 P CB 0.052 31.791 31.700 0.065 0.000 0.789 354 L N -0.804 120.468 121.223 0.081 0.000 2.044 354 L HA 0.059 4.395 4.340 -0.005 0.000 0.205 354 L C 2.384 179.309 176.870 0.091 0.000 1.075 354 L CA 2.303 57.186 54.840 0.071 0.000 0.747 354 L CB -1.564 40.513 42.059 0.029 0.000 0.903 354 L HN -0.049 nan 8.230 nan 0.000 0.435 355 G N -1.041 107.822 108.800 0.104 0.000 2.446 355 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.217 355 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.217 355 G C 1.179 176.172 174.900 0.155 0.000 1.168 355 G CA 1.025 46.204 45.100 0.131 0.000 0.771 355 G HN 0.417 nan 8.290 nan 0.000 0.551 356 D N 0.928 121.408 120.400 0.134 0.000 2.117 356 D HA 0.006 4.642 4.640 -0.005 0.000 0.197 356 D C 2.780 179.340 176.300 0.434 0.000 0.987 356 D CA 1.280 55.382 54.000 0.170 0.000 0.829 356 D CB -0.484 40.286 40.800 -0.050 0.000 0.961 356 D HN 0.319 nan 8.370 nan 0.000 0.460 357 A N 0.778 123.837 122.820 0.399 0.000 1.898 357 A HA 0.006 4.323 4.320 -0.005 0.000 0.216 357 A C 2.269 179.909 177.584 0.093 0.000 1.181 357 A CA 2.059 54.248 52.037 0.252 0.000 0.620 357 A CB -0.748 18.335 19.000 0.139 0.000 0.819 357 A HN 0.231 nan 8.150 nan 0.000 0.442 358 A N -0.345 122.529 122.820 0.089 0.000 1.898 358 A HA -0.164 4.152 4.320 -0.005 0.000 0.216 358 A C 2.036 179.635 177.584 0.024 0.000 1.181 358 A CA 1.781 53.830 52.037 0.020 0.000 0.620 358 A CB -0.524 18.472 19.000 -0.008 0.000 0.819 358 A HN 0.666 nan 8.150 nan 0.000 0.442 359 E N -0.009 120.263 120.200 0.120 0.000 2.072 359 E HA -0.221 4.126 4.350 -0.005 0.000 0.191 359 E C 2.046 178.759 176.600 0.187 0.000 0.985 359 E CA 1.135 57.652 56.400 0.194 0.000 0.801 359 E CB -0.287 29.647 29.700 0.390 0.000 0.750 359 E HN 0.715 nan 8.360 nan 0.000 0.452 360 N N 0.429 119.271 118.700 0.237 0.000 2.104 360 N HA -0.222 4.515 4.740 -0.005 0.000 0.190 360 N C 1.702 177.185 175.510 -0.047 0.000 1.024 360 N CA 1.360 54.505 53.050 0.157 0.000 0.853 360 N CB 0.035 38.648 38.487 0.209 0.000 1.008 360 N HN 0.121 nan 8.380 nan 0.000 0.424 361 K N 0.450 120.769 120.400 -0.134 0.000 2.026 361 K HA -0.083 4.234 4.320 -0.005 0.000 0.208 361 K C 2.194 178.513 176.600 -0.468 0.000 1.048 361 K CA 1.272 57.330 56.287 -0.381 0.000 0.929 361 K CB -0.175 32.133 32.500 -0.320 0.000 0.713 361 K HN 0.211 nan 8.250 nan 0.000 0.439 362 A N 1.536 124.259 122.820 -0.162 0.000 1.883 362 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 362 A C 2.132 179.743 177.584 0.045 0.000 1.186 362 A CA 1.398 53.419 52.037 -0.028 0.000 0.624 362 A CB -0.647 18.369 19.000 0.027 0.000 0.822 362 A HN 0.188 nan 8.150 nan 0.000 0.444 363 I N -0.560 120.063 120.570 0.088 0.000 2.163 363 I HA -0.298 3.869 4.170 -0.005 0.000 0.243 363 I C 2.505 178.728 176.117 0.176 0.000 1.085 363 I CA 1.785 63.212 61.300 0.213 0.000 1.347 363 I CB -0.312 37.755 38.000 0.111 0.000 1.044 363 I HN 0.311 nan 8.210 nan 0.000 0.408 364 K N -0.213 120.175 120.400 -0.020 0.000 2.097 364 K HA -0.163 4.154 4.320 -0.005 0.000 0.205 364 K C 2.031 178.672 176.600 0.069 0.000 1.050 364 K CA 1.428 57.688 56.287 -0.045 0.000 0.938 364 K CB -0.319 32.096 32.500 -0.142 0.000 0.718 364 K HN 0.510 nan 8.250 nan 0.000 0.442 365 H N 0.055 119.143 119.070 0.030 0.000 2.353 365 H HA -0.114 4.440 4.556 -0.004 0.000 0.300 365 H C 2.068 177.383 175.328 -0.022 0.000 1.090 365 H CA 0.878 56.929 56.048 0.005 0.000 1.327 365 H CB 0.131 29.889 29.762 -0.007 0.000 1.383 365 H HN 0.021 nan 8.280 nan 0.000 0.508 366 L N -0.037 121.231 121.223 0.073 0.000 2.044 366 L HA -0.066 4.271 4.340 -0.005 0.000 0.205 366 L C 1.375 178.084 176.870 -0.269 0.000 1.075 366 L CA 1.557 56.304 54.840 -0.155 0.000 0.747 366 L CB -0.367 41.504 42.059 -0.312 0.000 0.903 366 L HN 0.096 nan 8.230 nan 0.000 0.435 367 F N -0.471 119.506 119.950 0.044 0.000 2.743 367 F HA 0.123 4.648 4.527 -0.003 0.000 0.297 367 F C 1.501 177.350 175.800 0.081 0.000 1.131 367 F CA 0.050 58.092 58.000 0.070 0.000 1.426 367 F CB -0.252 38.791 39.000 0.072 0.000 1.116 367 F HN 0.005 nan 8.300 nan 0.000 0.583 368 K N -0.008 120.499 120.400 0.178 0.000 1.867 368 K HA -0.314 4.003 4.320 -0.005 0.000 0.140 368 K C 0.674 177.387 176.600 0.188 0.000 1.408 368 K CA 1.580 57.959 56.287 0.152 0.000 0.461 368 K CB -1.210 31.361 32.500 0.118 0.000 0.594 368 K HN 0.015 nan 8.250 nan 0.000 0.888 369 D N -0.104 120.427 120.400 0.217 0.000 2.264 369 D HA -0.087 4.549 4.640 -0.005 0.000 0.208 369 D C 1.770 178.244 176.300 0.290 0.000 0.966 369 D CA 1.402 55.578 54.000 0.293 0.000 0.864 369 D CB -0.327 40.600 40.800 0.212 0.000 0.933 369 D HN 0.408 nan 8.370 nan 0.000 0.499 370 H N 0.731 119.902 119.070 0.168 0.000 2.521 370 H HA 0.084 4.637 4.556 -0.005 0.000 0.286 370 H C 1.833 177.200 175.328 0.064 0.000 1.034 370 H CA 1.140 57.276 56.048 0.146 0.000 1.278 370 H CB 0.024 29.899 29.762 0.188 0.000 1.386 370 H HN 0.036 nan 8.280 nan 0.000 0.567 371 A N -0.121 122.683 122.820 -0.027 0.000 2.032 371 A HA -0.224 4.093 4.320 -0.005 0.000 0.221 371 A C 1.542 178.840 177.584 -0.476 0.000 1.165 371 A CA 1.599 53.451 52.037 -0.308 0.000 0.645 371 A CB -0.936 17.859 19.000 -0.341 0.000 0.807 371 A HN 0.614 nan 8.150 nan 0.000 0.453 372 Y N -1.131 119.081 120.300 -0.146 0.000 2.546 372 Y HA 0.280 4.826 4.550 -0.006 0.000 0.287 372 Y C 2.408 178.219 175.900 -0.148 0.000 1.158 372 Y CA 0.401 58.419 58.100 -0.137 0.000 1.307 372 Y CB -0.105 38.312 38.460 -0.072 0.000 1.036 372 Y HN 0.325 nan 8.280 nan 0.000 0.532 373 A N -0.184 122.547 122.820 -0.148 0.000 2.115 373 A HA 0.252 4.569 4.320 -0.005 0.000 0.211 373 A C 0.757 178.263 177.584 -0.129 0.000 1.169 373 A CA 0.097 52.049 52.037 -0.142 0.000 0.787 373 A CB -0.491 18.382 19.000 -0.212 0.000 0.858 373 A HN 0.264 nan 8.150 nan 0.000 0.474 374 L N -3.345 117.666 121.223 -0.353 0.000 2.440 374 L HA 0.916 5.253 4.340 -0.005 0.000 0.262 374 L C 0.043 176.713 176.870 -0.332 0.000 1.072 374 L CA -0.947 53.702 54.840 -0.318 0.000 0.798 374 L CB 0.326 42.090 42.059 -0.492 0.000 1.307 374 L HN 0.074 nan 8.230 nan 0.000 0.475 375 A N -0.159 122.356 122.820 -0.509 0.000 2.374 375 A HA 0.869 5.186 4.320 -0.005 0.000 0.317 375 A C -1.048 176.351 177.584 -0.307 0.000 1.094 375 A CA -0.613 51.173 52.037 -0.418 0.000 0.765 375 A CB 1.634 20.277 19.000 -0.595 0.000 1.268 375 A HN 0.592 nan 8.150 nan 0.000 0.438 376 V N 1.641 121.412 119.914 -0.238 0.000 2.638 376 V HA 0.756 4.873 4.120 -0.005 0.000 0.306 376 V C -0.101 176.032 176.094 0.065 0.000 1.052 376 V CA -0.122 62.067 62.300 -0.185 0.000 0.885 376 V CB 1.773 33.487 31.823 -0.181 0.000 0.999 376 V HN 1.298 nan 8.190 nan 0.000 0.424 377 S N 2.324 118.112 115.700 0.147 0.000 2.564 377 S HA 0.770 5.236 4.470 -0.005 0.000 0.274 377 S C -0.807 173.950 174.600 0.261 0.000 1.124 377 S CA -0.664 57.713 58.200 0.294 0.000 0.869 377 S CB 2.076 65.453 63.200 0.295 0.000 1.105 377 S HN 0.812 nan 8.310 nan 0.000 0.472 378 S N 0.745 116.600 115.700 0.259 0.000 2.449 378 S HA 0.549 5.016 4.470 -0.005 0.000 0.310 378 S C 0.715 175.335 174.600 0.033 0.000 1.096 378 S CA -0.113 58.130 58.200 0.072 0.000 1.095 378 S CB 0.887 64.009 63.200 -0.130 0.000 1.007 378 S HN 1.054 nan 8.310 nan 0.000 0.474 379 T N 2.049 116.630 114.554 0.044 0.000 3.122 379 T HA 0.274 4.621 4.350 -0.005 0.000 0.250 379 T C 1.086 175.794 174.700 0.012 0.000 1.067 379 T CA -0.150 61.977 62.100 0.046 0.000 0.966 379 T CB -0.122 68.841 68.868 0.158 0.000 1.002 379 T HN 0.613 nan 8.240 nan 0.000 0.542 380 K N 1.000 121.357 120.400 -0.073 0.000 2.365 380 K HA 0.083 4.400 4.320 -0.005 0.000 0.199 380 K C 2.462 179.007 176.600 -0.092 0.000 1.045 380 K CA 0.765 56.983 56.287 -0.115 0.000 0.962 380 K CB -0.334 32.018 32.500 -0.247 0.000 0.759 380 K HN 0.499 nan 8.250 nan 0.000 0.469 381 G N 1.099 109.844 108.800 -0.092 0.000 2.448 381 G HA2 -0.236 3.720 3.960 -0.005 0.000 0.219 381 G HA3 -0.236 3.720 3.960 -0.005 0.000 0.219 381 G C 1.463 176.325 174.900 -0.064 0.000 1.127 381 G CA 0.983 46.033 45.100 -0.082 0.000 0.766 381 G HN 0.343 nan 8.290 nan 0.000 0.552 382 A N 0.329 123.118 122.820 -0.052 0.000 1.924 382 A HA 0.170 4.487 4.320 -0.005 0.000 0.211 382 A C 2.520 180.098 177.584 -0.010 0.000 1.198 382 A CA 2.067 54.077 52.037 -0.045 0.000 0.657 382 A CB -0.426 18.527 19.000 -0.079 0.000 0.852 382 A HN 0.421 nan 8.150 nan 0.000 0.454 383 T N -3.805 110.762 114.554 0.022 0.000 3.037 383 T HA 0.447 4.793 4.350 -0.005 0.000 0.251 383 T C 1.208 175.900 174.700 -0.013 0.000 1.079 383 T CA 1.088 63.208 62.100 0.034 0.000 1.067 383 T CB -0.302 68.618 68.868 0.088 0.000 0.948 383 T HN 1.858 nan 8.240 nan 0.000 0.496 384 G N 1.423 110.205 108.800 -0.030 0.000 2.796 384 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.226 384 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.226 384 G C -0.746 174.139 174.900 -0.024 0.000 1.381 384 G CA -0.328 44.753 45.100 -0.030 0.000 0.867 384 G HN 0.805 nan 8.290 nan 0.000 0.552 385 H N 0.452 119.435 119.070 -0.145 0.000 2.761 385 H HA 0.479 5.031 4.556 -0.005 0.000 0.284 385 H C 1.072 176.250 175.328 -0.250 0.000 1.105 385 H CA -0.921 54.966 56.048 -0.269 0.000 1.352 385 H CB 0.826 30.305 29.762 -0.472 0.000 1.423 385 H HN 0.315 nan 8.280 nan 0.000 0.464 386 L N 6.920 128.189 121.223 0.076 0.000 2.627 386 L HA 0.053 4.389 4.340 -0.005 0.000 0.232 386 L C 1.370 178.173 176.870 -0.112 0.000 1.150 386 L CA 0.522 55.326 54.840 -0.059 0.000 0.917 386 L CB -1.256 40.756 42.059 -0.079 0.000 1.104 386 L HN 0.762 nan 8.230 nan 0.000 0.445 387 L N -1.519 119.585 121.223 -0.198 0.000 5.712 387 L HA -0.394 3.943 4.340 -0.005 0.000 0.053 387 L C 1.819 178.615 176.870 -0.124 0.000 2.787 387 L CA 1.201 55.823 54.840 -0.363 0.000 1.527 387 L CB -1.838 40.001 42.059 -0.368 0.000 2.908 387 L HN 0.244 nan 8.230 nan 0.000 0.994 388 G N -1.044 107.693 108.800 -0.106 0.000 2.498 388 G HA2 0.070 4.027 3.960 -0.005 0.000 0.219 388 G HA3 0.070 4.027 3.960 -0.005 0.000 0.219 388 G C 1.246 176.111 174.900 -0.059 0.000 1.119 388 G CA 1.268 46.334 45.100 -0.057 0.000 0.766 388 G HN 0.863 nan 8.290 nan 0.000 0.552 389 A N 0.377 123.150 122.820 -0.078 0.000 2.178 389 A HA 0.625 4.942 4.320 -0.005 0.000 0.211 389 A C 2.586 180.104 177.584 -0.110 0.000 1.157 389 A CA 1.303 53.282 52.037 -0.097 0.000 0.780 389 A CB -0.238 18.695 19.000 -0.113 0.000 0.828 389 A HN 0.512 nan 8.150 nan 0.000 0.476 390 A N 0.062 122.837 122.820 -0.075 0.000 1.883 390 A HA 0.055 4.372 4.320 -0.005 0.000 0.217 390 A C 2.312 179.822 177.584 -0.123 0.000 1.186 390 A CA 1.910 53.896 52.037 -0.085 0.000 0.624 390 A CB -1.258 17.737 19.000 -0.009 0.000 0.822 390 A HN 0.706 nan 8.150 nan 0.000 0.444 391 G N -1.127 107.612 108.800 -0.102 0.000 2.443 391 G HA2 0.119 4.075 3.960 -0.005 0.000 0.219 391 G HA3 0.119 4.075 3.960 -0.005 0.000 0.219 391 G C 1.576 176.390 174.900 -0.142 0.000 1.131 391 G CA 1.269 46.294 45.100 -0.125 0.000 0.775 391 G HN 0.771 nan 8.290 nan 0.000 0.547 392 A N -0.036 122.696 122.820 -0.146 0.000 1.903 392 A HA 0.230 4.546 4.320 -0.005 0.000 0.213 392 A C 2.478 179.916 177.584 -0.243 0.000 1.185 392 A CA 1.334 53.273 52.037 -0.162 0.000 0.628 392 A CB -0.687 18.233 19.000 -0.134 0.000 0.830 392 A HN 0.292 nan 8.150 nan 0.000 0.446 393 V N 0.446 120.175 119.914 -0.307 0.000 2.407 393 V HA -0.257 3.859 4.120 -0.005 0.000 0.248 393 V C 2.228 177.877 176.094 -0.743 0.000 1.055 393 V CA 2.728 64.694 62.300 -0.556 0.000 1.049 393 V CB -0.518 30.981 31.823 -0.541 0.000 0.662 393 V HN 0.724 nan 8.190 nan 0.000 0.455 394 E N -0.182 119.780 120.200 -0.397 0.000 2.216 394 E HA -0.024 4.323 4.350 -0.005 0.000 0.192 394 E C 2.233 178.788 176.600 -0.075 0.000 0.988 394 E CA 0.980 57.273 56.400 -0.178 0.000 0.834 394 E CB -0.319 29.337 29.700 -0.073 0.000 0.772 394 E HN 0.677 nan 8.360 nan 0.000 0.479 395 A N 1.561 124.303 122.820 -0.129 0.000 1.902 395 A HA -0.130 4.186 4.320 -0.005 0.000 0.217 395 A C 2.390 179.922 177.584 -0.086 0.000 1.181 395 A CA 1.648 53.631 52.037 -0.089 0.000 0.623 395 A CB -0.635 18.296 19.000 -0.116 0.000 0.818 395 A HN 0.295 nan 8.150 nan 0.000 0.443 396 A N -0.847 121.870 122.820 -0.172 0.000 1.877 396 A HA 0.013 4.329 4.320 -0.005 0.000 0.216 396 A C 1.899 179.492 177.584 0.014 0.000 1.186 396 A CA 1.619 53.556 52.037 -0.167 0.000 0.620 396 A CB -0.724 18.119 19.000 -0.263 0.000 0.822 396 A HN 0.434 nan 8.150 nan 0.000 0.443 397 F N 0.815 120.788 119.950 0.038 0.000 2.186 397 F HA -0.083 4.441 4.527 -0.006 0.000 0.299 397 F C 2.718 178.625 175.800 0.178 0.000 1.090 397 F CA 1.381 59.495 58.000 0.189 0.000 1.307 397 F CB -1.539 37.611 39.000 0.250 0.000 1.019 397 F HN 0.150 nan 8.300 nan 0.000 0.489 398 T N -1.001 113.755 114.554 0.336 0.000 2.821 398 T HA -0.139 4.208 4.350 -0.005 0.000 0.267 398 T C 2.050 176.841 174.700 0.151 0.000 1.046 398 T CA 1.865 64.157 62.100 0.320 0.000 1.139 398 T CB -0.529 68.491 68.868 0.252 0.000 0.871 398 T HN 0.210 nan 8.240 nan 0.000 0.454 399 T N 2.596 117.167 114.554 0.029 0.000 2.684 399 T HA 0.004 4.351 4.350 -0.005 0.000 0.267 399 T C 1.954 176.533 174.700 -0.202 0.000 1.036 399 T CA 0.993 63.046 62.100 -0.079 0.000 1.148 399 T CB -0.475 68.304 68.868 -0.148 0.000 0.863 399 T HN 0.264 nan 8.240 nan 0.000 0.436 400 L N 0.667 121.689 121.223 -0.335 0.000 2.141 400 L HA -0.041 4.295 4.340 -0.005 0.000 0.209 400 L C 3.047 179.606 176.870 -0.519 0.000 1.094 400 L CA 0.965 55.425 54.840 -0.633 0.000 0.763 400 L CB -0.715 40.693 42.059 -1.085 0.000 0.908 400 L HN 0.240 nan 8.230 nan 0.000 0.437 401 A N -0.473 122.202 122.820 -0.240 0.000 1.908 401 A HA -0.250 4.067 4.320 -0.005 0.000 0.218 401 A C 2.433 179.708 177.584 -0.514 0.000 1.181 401 A CA 2.007 53.973 52.037 -0.118 0.000 0.627 401 A CB -1.176 17.798 19.000 -0.043 0.000 0.818 401 A HN 0.532 nan 8.150 nan 0.000 0.445 402 C N -2.483 116.553 119.300 -0.440 0.000 2.432 402 C HA -0.102 4.355 4.460 -0.005 0.000 0.277 402 C C 2.513 177.282 174.990 -0.368 0.000 1.249 402 C CA 1.090 59.766 59.018 -0.571 0.000 1.725 402 C CB -1.532 26.172 27.740 -0.060 0.000 2.028 402 C HN 0.724 nan 8.230 nan 0.000 0.477 403 Y N 0.017 120.087 120.300 -0.383 0.000 2.163 403 Y HA -0.160 4.386 4.550 -0.006 0.000 0.288 403 Y C 2.109 177.768 175.900 -0.402 0.000 1.136 403 Y CA 1.659 59.533 58.100 -0.377 0.000 1.147 403 Y CB -0.572 37.608 38.460 -0.468 0.000 0.987 403 Y HN 0.431 nan 8.280 nan 0.000 0.509 404 Y N 0.227 120.384 120.300 -0.238 0.000 2.523 404 Y HA 0.095 4.641 4.550 -0.005 0.000 0.279 404 Y C 0.824 176.628 175.900 -0.160 0.000 1.139 404 Y CA 0.500 58.474 58.100 -0.210 0.000 1.296 404 Y CB -0.474 37.962 38.460 -0.039 0.000 1.045 404 Y HN 0.133 nan 8.280 nan 0.000 0.538 405 Q N 0.635 120.336 119.800 -0.164 0.000 2.451 405 Q HA -0.273 4.064 4.340 -0.005 0.000 0.305 405 Q C -0.267 175.789 176.000 0.093 0.000 1.345 405 Q CA 0.869 56.575 55.803 -0.161 0.000 0.854 405 Q CB -1.181 27.548 28.738 -0.014 0.000 1.162 405 Q HN 0.435 nan 8.270 nan 0.000 0.440 406 K N 0.649 121.118 120.400 0.115 0.000 2.501 406 K HA 0.596 4.913 4.320 -0.005 0.000 0.252 406 K C -1.278 175.406 176.600 0.139 0.000 0.934 406 K CA -0.667 55.733 56.287 0.188 0.000 0.797 406 K CB 1.287 33.926 32.500 0.232 0.000 1.270 406 K HN 0.130 nan 8.250 nan 0.000 0.431 407 L N 5.094 126.329 121.223 0.021 0.000 2.307 407 L HA 0.554 4.891 4.340 -0.005 0.000 0.284 407 L C -2.158 174.618 176.870 -0.158 0.000 1.023 407 L CA -2.279 52.459 54.840 -0.168 0.000 0.810 407 L CB 1.516 43.422 42.059 -0.256 0.000 1.231 407 L HN 0.514 nan 8.230 nan 0.000 0.423 408 P HA 0.232 nan 4.420 nan 0.000 0.275 408 P C -2.680 174.552 177.300 -0.113 0.000 1.228 408 P CA -1.650 61.284 63.100 -0.276 0.000 0.786 408 P CB 0.422 31.905 31.700 -0.363 0.000 0.927 409 P HA 0.110 nan 4.420 nan 0.000 0.276 409 P C -0.451 176.853 177.300 0.007 0.000 1.244 409 P CA -0.028 63.052 63.100 -0.034 0.000 0.801 409 P CB 0.293 31.958 31.700 -0.059 0.000 1.006 410 T N 2.605 117.202 114.554 0.073 0.000 2.723 410 T HA 0.289 4.635 4.350 -0.005 0.000 0.297 410 T C 0.584 175.305 174.700 0.036 0.000 0.925 410 T CA -0.254 61.898 62.100 0.087 0.000 1.030 410 T CB -0.385 68.610 68.868 0.212 0.000 0.905 410 T HN 0.176 nan 8.240 nan 0.000 0.502 411 L N 3.898 125.113 121.223 -0.013 0.000 2.452 411 L HA 0.188 4.525 4.340 -0.005 0.000 0.267 411 L C 1.053 177.904 176.870 -0.030 0.000 1.188 411 L CA -0.421 54.400 54.840 -0.032 0.000 0.821 411 L CB 0.133 42.157 42.059 -0.058 0.000 1.102 411 L HN 0.698 nan 8.230 nan 0.000 0.470 412 N N 0.070 118.751 118.700 -0.032 0.000 2.900 412 N HA -0.208 4.529 4.740 -0.005 0.000 0.240 412 N C -0.257 175.268 175.510 0.025 0.000 0.953 412 N CA 0.740 53.759 53.050 -0.052 0.000 0.950 412 N CB -1.014 37.393 38.487 -0.134 0.000 1.102 412 N HN 0.339 nan 8.380 nan 0.000 0.593 413 L N 2.788 124.057 121.223 0.078 0.000 2.423 413 L HA 0.193 4.530 4.340 -0.005 0.000 0.249 413 L C 0.995 177.944 176.870 0.131 0.000 1.276 413 L CA 0.132 55.063 54.840 0.152 0.000 1.199 413 L CB 0.141 42.270 42.059 0.117 0.000 1.407 413 L HN 0.063 nan 8.230 nan 0.000 0.410 414 D N 0.082 120.581 120.400 0.165 0.000 2.349 414 D HA 0.036 4.673 4.640 -0.005 0.000 0.215 414 D C 0.446 176.790 176.300 0.074 0.000 1.016 414 D CA 0.428 54.490 54.000 0.104 0.000 0.870 414 D CB -0.261 40.595 40.800 0.093 0.000 0.917 414 D HN 0.385 nan 8.370 nan 0.000 0.524 415 C N -1.602 117.721 119.300 0.038 0.000 3.306 415 C HA 0.877 5.333 4.460 -0.005 0.000 0.335 415 C C -0.882 174.025 174.990 -0.139 0.000 1.382 415 C CA -0.569 58.424 59.018 -0.042 0.000 1.254 415 C CB 1.440 29.144 27.740 -0.060 0.000 1.555 415 C HN 0.302 nan 8.230 nan 0.000 0.463 416 S N -0.603 115.050 115.700 -0.078 0.000 2.625 416 S HA 0.696 5.162 4.470 -0.005 0.000 0.271 416 S C -1.382 173.245 174.600 0.046 0.000 1.161 416 S CA -0.626 57.540 58.200 -0.056 0.000 0.820 416 S CB 1.168 64.382 63.200 0.023 0.000 1.137 416 S HN 0.941 nan 8.310 nan 0.000 0.470 417 E N 0.994 121.287 120.200 0.156 0.000 2.371 417 E HA 0.281 4.628 4.350 -0.005 0.000 0.257 417 E C -1.698 175.006 176.600 0.174 0.000 1.134 417 E CA -2.039 54.468 56.400 0.179 0.000 0.919 417 E CB 0.295 30.147 29.700 0.254 0.000 1.025 417 E HN 0.384 nan 8.360 nan 0.000 0.438 418 P HA -0.282 nan 4.420 nan 0.000 0.216 418 P C 1.003 178.324 177.300 0.035 0.000 1.154 418 P CA 1.605 64.742 63.100 0.061 0.000 0.865 418 P CB 0.031 31.750 31.700 0.032 0.000 0.789 419 E N -0.949 119.218 120.200 -0.055 0.000 2.204 419 E HA -0.149 4.198 4.350 -0.005 0.000 0.194 419 E C -0.029 176.401 176.600 -0.284 0.000 0.989 419 E CA 0.599 56.867 56.400 -0.219 0.000 0.824 419 E CB -0.748 28.722 29.700 -0.384 0.000 0.756 419 E HN 0.190 nan 8.360 nan 0.000 0.477 420 F N 3.104 123.100 119.950 0.075 0.000 2.451 420 F HA 0.170 4.694 4.527 -0.005 0.000 0.356 420 F C 0.136 176.080 175.800 0.240 0.000 1.178 420 F CA -0.715 57.364 58.000 0.131 0.000 1.210 420 F CB 0.752 39.721 39.000 -0.050 0.000 1.504 420 F HN 0.050 nan 8.300 nan 0.000 0.598 421 D N 1.155 121.736 120.400 0.301 0.000 2.479 421 D HA 0.116 4.753 4.640 -0.005 0.000 0.218 421 D C 0.257 176.608 176.300 0.084 0.000 1.177 421 D CA 0.182 54.312 54.000 0.215 0.000 0.830 421 D CB -0.163 40.765 40.800 0.213 0.000 1.014 421 D HN 0.297 nan 8.370 nan 0.000 0.503 422 L N 0.015 121.097 121.223 -0.235 0.000 2.488 422 L HA 0.287 4.624 4.340 -0.005 0.000 0.249 422 L C 0.657 177.079 176.870 -0.746 0.000 1.151 422 L CA -1.015 53.452 54.840 -0.622 0.000 0.806 422 L CB 0.189 41.697 42.059 -0.917 0.000 1.261 422 L HN -0.118 nan 8.230 nan 0.000 0.484 423 N N -0.286 118.069 118.700 -0.575 0.000 2.439 423 N HA 0.074 4.810 4.740 -0.005 0.000 0.243 423 N C -0.501 174.704 175.510 -0.508 0.000 1.088 423 N CA 0.051 52.882 53.050 -0.366 0.000 0.940 423 N CB 0.159 38.567 38.487 -0.131 0.000 1.180 423 N HN 0.323 nan 8.380 nan 0.000 0.505 424 Y N 2.532 122.771 120.300 -0.102 0.000 2.583 424 Y HA 0.182 4.728 4.550 -0.006 0.000 0.294 424 Y C 0.905 176.802 175.900 -0.005 0.000 1.170 424 Y CA -0.474 57.550 58.100 -0.127 0.000 1.265 424 Y CB -0.108 38.206 38.460 -0.244 0.000 1.119 424 Y HN 0.251 nan 8.280 nan 0.000 0.522 425 V N 0.510 120.476 119.914 0.085 0.000 5.691 425 V HA -0.238 3.879 4.120 -0.005 0.000 0.288 425 V C -2.442 173.713 176.094 0.101 0.000 0.615 425 V CA -0.554 61.800 62.300 0.090 0.000 0.619 425 V CB -1.737 30.136 31.823 0.082 0.000 0.296 425 V HN 0.260 nan 8.190 nan 0.000 0.834 426 P HA 0.379 nan 4.420 nan 0.000 0.271 426 P C 1.207 178.541 177.300 0.057 0.000 1.216 426 P CA 0.368 63.530 63.100 0.103 0.000 0.771 426 P CB 1.657 33.424 31.700 0.112 0.000 0.864 427 L N -1.322 119.923 121.223 0.037 0.000 3.417 427 L HA -0.263 4.074 4.340 -0.005 0.000 0.368 427 L C 0.517 177.377 176.870 -0.017 0.000 0.810 427 L CA 1.712 56.556 54.840 0.008 0.000 3.108 427 L CB -1.464 40.604 42.059 0.014 0.000 0.687 427 L HN 0.466 nan 8.230 nan 0.000 0.756 428 K N 0.553 120.947 120.400 -0.010 0.000 2.378 428 K HA 0.724 5.041 4.320 -0.005 0.000 0.252 428 K C -0.197 176.382 176.600 -0.034 0.000 0.931 428 K CA 0.258 56.527 56.287 -0.031 0.000 0.794 428 K CB 1.995 34.484 32.500 -0.017 0.000 1.181 428 K HN 0.184 nan 8.250 nan 0.000 0.425 429 A N 2.632 125.407 122.820 -0.075 0.000 2.555 429 A HA 0.032 4.348 4.320 -0.005 0.000 0.233 429 A C -0.264 177.312 177.584 -0.014 0.000 1.060 429 A CA 0.489 52.476 52.037 -0.083 0.000 0.759 429 A CB 0.072 18.977 19.000 -0.159 0.000 0.995 429 A HN 0.647 nan 8.150 nan 0.000 0.506 430 Q N 0.809 120.627 119.800 0.031 0.000 2.353 430 Q HA 0.301 4.638 4.340 -0.005 0.000 0.268 430 Q C -0.820 175.277 176.000 0.162 0.000 1.045 430 Q CA -0.819 55.053 55.803 0.114 0.000 0.811 430 Q CB 1.890 30.752 28.738 0.207 0.000 1.305 430 Q HN 0.751 nan 8.270 nan 0.000 0.447 431 E N 1.332 121.618 120.200 0.143 0.000 2.392 431 E HA -0.003 4.343 4.350 -0.005 0.000 0.264 431 E C -0.800 175.975 176.600 0.291 0.000 1.024 431 E CA 0.369 56.867 56.400 0.162 0.000 0.903 431 E CB 0.980 30.727 29.700 0.078 0.000 0.963 431 E HN 0.611 nan 8.360 nan 0.000 0.432 432 W N 2.100 123.454 121.300 0.090 0.000 1.809 432 W HA 0.217 4.874 4.660 -0.006 0.000 0.298 432 W C -0.659 175.967 176.519 0.178 0.000 0.905 432 W CA -0.381 57.057 57.345 0.154 0.000 1.872 432 W CB 0.479 30.104 29.460 0.276 0.000 2.092 432 W HN 0.408 nan 8.180 nan 0.000 0.403 433 K N 1.786 122.206 120.400 0.033 0.000 2.459 433 K HA 0.677 4.994 4.320 -0.005 0.000 0.218 433 K C -0.154 176.415 176.600 -0.052 0.000 1.067 433 K CA 0.872 57.182 56.287 0.039 0.000 1.045 433 K CB 0.851 33.368 32.500 0.029 0.000 1.623 433 K HN 0.460 nan 8.250 nan 0.000 0.509 434 T N -1.850 112.671 114.554 -0.054 0.000 2.658 434 T HA 0.840 5.187 4.350 -0.005 0.000 0.306 434 T C 0.635 175.329 174.700 -0.009 0.000 1.544 434 T CA 1.201 63.254 62.100 -0.080 0.000 0.991 434 T CB -0.480 nan 68.868 nan 0.000 1.774 434 T HN 1.787 nan 8.240 nan 0.000 0.479 435 E N -2.017 118.174 120.200 -0.014 0.000 2.973 435 E HA 0.304 4.651 4.350 -0.005 0.000 0.318 435 E C 1.168 177.800 176.600 0.053 0.000 1.406 435 E CA 3.343 59.761 56.400 0.031 0.000 1.522 435 E CB -2.293 nan 29.700 nan 0.000 1.856 435 E HN 2.436 nan 8.360 nan 0.000 0.541 436 K N 0.212 120.660 120.400 0.079 0.000 2.750 436 K HA 0.798 5.115 4.320 -0.005 0.000 0.272 436 K C 1.012 177.682 176.600 0.116 0.000 0.975 436 K CA 0.763 57.097 56.287 0.080 0.000 1.410 436 K CB -0.209 nan 32.500 nan 0.000 3.286 436 K HN 1.145 nan 8.250 nan 0.000 1.039 437 R N 0.221 120.787 120.500 0.110 0.000 2.570 437 R HA 0.211 4.548 4.340 -0.005 0.000 0.277 437 R C -0.831 175.590 176.300 0.202 0.000 1.039 437 R CA -0.139 56.049 56.100 0.145 0.000 1.065 437 R CB -0.349 30.017 30.300 0.110 0.000 0.964 437 R HN 0.545 nan 8.270 nan 0.000 0.428 438 F N 6.473 126.493 119.950 0.117 0.000 2.444 438 F HA 0.326 4.850 4.527 -0.005 0.000 0.360 438 F C -0.505 175.365 175.800 0.117 0.000 1.106 438 F CA -0.252 57.838 58.000 0.150 0.000 1.170 438 F CB 0.428 39.520 39.000 0.154 0.000 1.113 438 F HN 0.322 nan 8.300 nan 0.000 0.521 439 I N 5.927 126.487 120.570 -0.017 0.000 2.466 439 I HA 0.482 4.649 4.170 -0.005 0.000 0.289 439 I C 0.161 176.248 176.117 -0.051 0.000 1.026 439 I CA -0.766 60.573 61.300 0.065 0.000 1.078 439 I CB 1.783 39.815 38.000 0.052 0.000 1.249 439 I HN 0.665 nan 8.210 nan 0.000 0.429 440 G N 6.103 114.973 108.800 0.116 0.000 2.473 440 G HA2 0.832 4.789 3.960 -0.005 0.000 0.321 440 G HA3 0.832 4.789 3.960 -0.005 0.000 0.321 440 G C -1.131 173.799 174.900 0.049 0.000 1.200 440 G CA -0.618 44.548 45.100 0.109 0.000 0.963 440 G HN 0.409 nan 8.290 nan 0.000 0.483 441 L N 0.043 121.246 121.223 -0.033 0.000 2.354 441 L HA 0.692 5.029 4.340 -0.005 0.000 0.269 441 L C -0.089 176.736 176.870 -0.075 0.000 1.005 441 L CA -0.838 53.987 54.840 -0.024 0.000 0.819 441 L CB 2.652 44.717 42.059 0.010 0.000 1.311 441 L HN 0.554 nan 8.230 nan 0.000 0.423 442 T N 1.037 115.563 114.554 -0.047 0.000 2.879 442 T HA 0.467 4.813 4.350 -0.005 0.000 0.290 442 T C -0.862 173.774 174.700 -0.106 0.000 0.993 442 T CA -0.654 61.401 62.100 -0.075 0.000 0.975 442 T CB 0.828 69.671 68.868 -0.042 0.000 0.981 442 T HN 0.482 nan 8.240 nan 0.000 0.439 443 N N 2.493 121.090 118.700 -0.171 0.000 2.405 443 N HA 0.654 5.391 4.740 -0.005 0.000 0.299 443 N C -1.211 173.947 175.510 -0.586 0.000 1.075 443 N CA -0.560 52.278 53.050 -0.354 0.000 0.884 443 N CB 2.056 40.316 38.487 -0.378 0.000 1.194 443 N HN 0.541 nan 8.380 nan 0.000 0.491 444 S N 1.141 116.364 115.700 -0.794 0.000 2.571 444 S HA 0.672 5.139 4.470 -0.005 0.000 0.284 444 S C -1.303 172.684 174.600 -1.022 0.000 1.128 444 S CA -0.606 57.077 58.200 -0.861 0.000 0.970 444 S CB 0.768 63.732 63.200 -0.394 0.000 1.039 444 S HN 0.302 nan 8.310 nan 0.000 0.485 445 F N 0.727 120.136 119.950 -0.900 0.000 2.563 445 F HA 0.856 5.380 4.527 -0.005 0.000 0.316 445 F C 0.674 176.279 175.800 -0.326 0.000 1.076 445 F CA -0.936 56.768 58.000 -0.494 0.000 0.921 445 F CB 1.898 40.682 39.000 -0.361 0.000 1.209 445 F HN 0.705 nan 8.300 nan 0.000 0.462 446 G N 0.680 109.558 108.800 0.129 0.000 2.642 446 G HA2 0.597 4.554 3.960 -0.005 0.000 0.293 446 G HA3 0.597 4.554 3.960 -0.005 0.000 0.293 446 G C -1.480 173.619 174.900 0.331 0.000 1.341 446 G CA -0.712 44.479 45.100 0.152 0.000 0.916 446 G HN 0.221 nan 8.290 nan 0.000 0.474 447 F N 0.430 120.467 119.950 0.145 0.000 2.628 447 F HA 0.367 4.890 4.527 -0.006 0.000 0.362 447 F C 1.733 177.598 175.800 0.107 0.000 1.148 447 F CA 1.042 59.124 58.000 0.137 0.000 1.352 447 F CB 0.749 39.832 39.000 0.137 0.000 1.081 447 F HN 1.109 nan 8.300 nan 0.000 0.605 448 G N 0.772 109.728 108.800 0.261 0.000 2.157 448 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.248 448 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.248 448 G C 0.972 175.952 174.900 0.133 0.000 0.979 448 G CA 0.469 45.662 45.100 0.155 0.000 0.650 448 G HN 1.924 nan 8.290 nan 0.000 0.529 449 G N -1.305 107.588 108.800 0.155 0.000 2.160 449 G HA2 0.031 3.987 3.960 -0.005 0.000 0.251 449 G HA3 0.031 3.987 3.960 -0.005 0.000 0.251 449 G C 0.511 175.480 174.900 0.115 0.000 1.008 449 G CA 1.485 46.654 45.100 0.114 0.000 0.724 449 G HN 2.054 nan 8.290 nan 0.000 0.514 450 T N 0.563 115.209 114.554 0.153 0.000 2.780 450 T HA 0.553 4.900 4.350 -0.005 0.000 0.294 450 T C 0.004 174.812 174.700 0.180 0.000 0.949 450 T CA -0.330 61.872 62.100 0.171 0.000 1.074 450 T CB 0.281 69.276 68.868 0.212 0.000 0.910 450 T HN 0.311 nan 8.240 nan 0.000 0.501 451 N N 2.783 121.592 118.700 0.183 0.000 2.238 451 N HA 0.742 5.479 4.740 -0.005 0.000 0.302 451 N C -1.319 174.263 175.510 0.122 0.000 1.072 451 N CA -0.616 52.574 53.050 0.233 0.000 0.792 451 N CB 2.139 40.779 38.487 0.255 0.000 1.425 451 N HN 0.790 nan 8.380 nan 0.000 0.478 452 A N 0.481 123.313 122.820 0.021 0.000 2.549 452 A HA 0.782 5.099 4.320 -0.005 0.000 0.297 452 A C -0.961 176.621 177.584 -0.005 0.000 1.061 452 A CA -0.499 51.534 52.037 -0.007 0.000 0.690 452 A CB 1.440 20.345 19.000 -0.158 0.000 1.287 452 A HN 0.432 nan 8.150 nan 0.000 0.402 453 T N 1.756 116.359 114.554 0.082 0.000 2.893 453 T HA 0.633 4.980 4.350 -0.005 0.000 0.293 453 T C -0.786 173.988 174.700 0.123 0.000 1.027 453 T CA -0.274 61.863 62.100 0.063 0.000 0.988 453 T CB 1.026 69.946 68.868 0.086 0.000 1.043 453 T HN 0.500 nan 8.240 nan 0.000 0.461 454 L N 1.613 122.864 121.223 0.046 0.000 2.334 454 L HA 0.658 4.995 4.340 -0.005 0.000 0.276 454 L C -0.216 176.650 176.870 -0.006 0.000 1.014 454 L CA -0.928 53.921 54.840 0.015 0.000 0.815 454 L CB 1.722 43.742 42.059 -0.066 0.000 1.268 454 L HN 0.681 nan 8.230 nan 0.000 0.428 455 C N 5.288 124.568 119.300 -0.033 0.000 2.298 455 C HA 0.724 5.181 4.460 -0.005 0.000 0.323 455 C C -0.290 174.661 174.990 -0.064 0.000 1.284 455 C CA -0.453 58.555 59.018 -0.018 0.000 1.577 455 C CB -0.607 27.139 27.740 0.009 0.000 2.249 455 C HN 0.679 nan 8.230 nan 0.000 0.497 456 I N 5.456 126.025 120.570 -0.002 0.000 2.582 456 I HA 0.688 4.855 4.170 -0.005 0.000 0.292 456 I C 0.079 176.254 176.117 0.098 0.000 1.066 456 I CA -0.248 61.056 61.300 0.006 0.000 1.053 456 I CB 1.925 39.932 38.000 0.011 0.000 1.241 456 I HN 0.790 nan 8.210 nan 0.000 0.421 457 A N 3.624 126.501 122.820 0.094 0.000 2.454 457 A HA 0.865 5.182 4.320 -0.005 0.000 0.302 457 A C -0.110 177.567 177.584 0.155 0.000 1.079 457 A CA -0.578 51.557 52.037 0.163 0.000 0.731 457 A CB 1.438 20.507 19.000 0.116 0.000 1.299 457 A HN 0.795 nan 8.150 nan 0.000 0.413 458 G N -0.315 108.608 108.800 0.205 0.000 2.636 458 G HA2 0.488 4.444 3.960 -0.005 0.000 0.246 458 G HA3 0.488 4.444 3.960 -0.005 0.000 0.246 458 G C -0.190 174.778 174.900 0.113 0.000 1.216 458 G CA -0.181 44.999 45.100 0.133 0.000 0.854 458 G HN 0.696 nan 8.290 nan 0.000 0.572 459 L N 0.000 121.282 121.223 0.098 0.000 2.949 459 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 459 L CA 0.000 54.894 54.840 0.090 0.000 0.813 459 L CB 0.000 42.126 42.059 0.112 0.000 0.961 459 L HN 0.000 nan 8.230 nan 0.000 0.502