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 3ijl_1_B DATA FIRST_RESID 47 DATA SEQUENCE KMTFFPYELK LRHVFTVATY SRTTTPDVQV EIEYEGVTGY GEASMPPYLG DATA SEQUENCE ETVESVMNFL KKVNLEQFSD PFQLEDILSY VDSLSPKDTA AKAAVDIALH DATA SEQUENCE DLVGKLLGAP WYKIWGLNKE KTPSTTFTIG IDTPDVVRAK TKECAGLFNI DATA SEQUENCE LKVKLGRDND KEMIETIRSV TDLPIAVDAN QGWKDRQYAL DMIHWLKEKG DATA SEQUENCE IVMIEQPMPK EQLDDIAWVT QQSPLPVFAD ESLQRLGDVA ALKGAFTGIN DATA SEQUENCE IKLMKCTGMR EAWKMVTLAH ALGMRVMVGC MTETSCAISA ASQFSPAVDF DATA SEQUENCE ADLDGNLLIS NDRFKGVEVV NGKITLNDLP GIGVMK 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 47 K HA 0.000 nan 4.320 nan 0.000 0.191 47 K C 0.000 176.657 176.600 0.095 0.000 0.988 47 K CA 0.000 56.340 56.287 0.088 0.000 0.838 47 K CB 0.000 32.536 32.500 0.060 0.000 1.064 48 M N 2.575 122.251 119.600 0.127 0.000 2.268 48 M HA 0.425 4.907 4.480 0.003 0.000 0.344 48 M C -0.455 175.963 176.300 0.196 0.000 1.106 48 M CA -0.142 55.262 55.300 0.174 0.000 1.010 48 M CB 1.460 34.192 32.600 0.220 0.000 1.649 48 M HN 0.667 nan 8.290 nan 0.000 0.443 49 T N 1.522 116.180 114.554 0.174 0.000 2.924 49 T HA 0.879 5.231 4.350 0.003 0.000 0.291 49 T C -0.861 173.950 174.700 0.185 0.000 1.045 49 T CA -0.680 61.431 62.100 0.019 0.000 1.015 49 T CB 1.548 70.429 68.868 0.022 0.000 1.103 49 T HN 0.638 nan 8.240 nan 0.000 0.496 50 F N -0.368 119.670 119.950 0.147 0.000 2.678 50 F HA 0.827 5.356 4.527 0.003 0.000 0.308 50 F C -1.727 174.191 175.800 0.197 0.000 1.118 50 F CA -2.039 56.010 58.000 0.081 0.000 0.959 50 F CB 1.158 40.177 39.000 0.031 0.000 1.305 50 F HN 0.855 nan 8.300 nan 0.000 0.443 51 F N -1.465 118.638 119.950 0.256 0.000 2.678 51 F HA 0.893 5.422 4.527 0.003 0.000 0.308 51 F C -3.507 172.417 175.800 0.207 0.000 1.118 51 F CA -2.953 55.155 58.000 0.179 0.000 0.959 51 F CB 1.297 40.357 39.000 0.099 0.000 1.305 51 F HN 0.219 nan 8.300 nan 0.000 0.443 52 P HA 0.178 nan 4.420 nan 0.000 0.271 52 P C -1.650 175.897 177.300 0.412 0.000 1.216 52 P CA 0.331 63.592 63.100 0.268 0.000 0.776 52 P CB 0.277 32.098 31.700 0.202 0.000 0.881 53 Y N 1.205 121.583 120.300 0.129 0.000 2.484 53 Y HA 0.207 4.759 4.550 0.003 0.000 0.348 53 Y C -0.086 175.859 175.900 0.076 0.000 1.103 53 Y CA -0.848 57.343 58.100 0.151 0.000 1.317 53 Y CB 0.743 39.286 38.460 0.138 0.000 1.096 53 Y HN 0.311 nan 8.280 nan 0.000 0.568 54 E N 5.048 125.138 120.200 -0.183 0.000 2.415 54 E HA 0.191 4.543 4.350 0.003 0.000 0.263 54 E C -0.835 175.603 176.600 -0.270 0.000 0.995 54 E CA -0.141 56.162 56.400 -0.162 0.000 0.915 54 E CB 0.620 30.252 29.700 -0.112 0.000 0.951 54 E HN 0.684 nan 8.360 nan 0.000 0.449 55 L N 4.833 125.984 121.223 -0.121 0.000 2.349 55 L HA 0.272 4.614 4.340 0.003 0.000 0.275 55 L C 0.203 177.024 176.870 -0.082 0.000 1.115 55 L CA -0.590 54.198 54.840 -0.085 0.000 0.820 55 L CB 0.717 42.771 42.059 -0.008 0.000 1.135 55 L HN 0.365 nan 8.230 nan 0.000 0.445 56 K N 5.176 125.527 120.400 -0.080 0.000 2.263 56 K HA 0.504 4.826 4.320 0.003 0.000 0.272 56 K C -0.470 176.102 176.600 -0.047 0.000 1.033 56 K CA -0.402 55.848 56.287 -0.062 0.000 0.884 56 K CB 1.676 34.134 32.500 -0.069 0.000 1.107 56 K HN 0.489 nan 8.250 nan 0.000 0.460 57 L N 3.148 124.348 121.223 -0.038 0.000 2.395 57 L HA 0.333 4.675 4.340 0.003 0.000 0.269 57 L C 1.757 178.580 176.870 -0.079 0.000 1.133 57 L CA -0.466 54.349 54.840 -0.041 0.000 0.812 57 L CB 0.663 42.721 42.059 -0.002 0.000 1.125 57 L HN 0.498 nan 8.230 nan 0.000 0.452 58 R N 0.128 120.549 120.500 -0.130 0.000 2.115 58 R HA 0.049 4.391 4.340 0.003 0.000 0.226 58 R C 0.045 175.948 176.300 -0.661 0.000 1.100 58 R CA 0.823 56.707 56.100 -0.359 0.000 0.980 58 R CB 0.019 30.111 30.300 -0.347 0.000 0.875 58 R HN 0.557 nan 8.270 nan 0.000 0.445 59 H N -1.938 117.172 119.070 0.066 0.000 2.990 59 H HA 0.188 4.746 4.556 0.002 0.000 0.343 59 H C -0.734 174.654 175.328 0.099 0.000 1.270 59 H CA -1.008 55.085 56.048 0.075 0.000 1.118 59 H CB 1.045 30.855 29.762 0.080 0.000 1.861 59 H HN -0.267 nan 8.280 nan 0.000 0.544 60 V N 2.069 122.119 119.914 0.226 0.000 2.599 60 V HA -0.101 4.021 4.120 0.003 0.000 0.300 60 V C -0.048 176.180 176.094 0.224 0.000 1.034 60 V CA 0.598 63.001 62.300 0.172 0.000 1.115 60 V CB -0.641 31.247 31.823 0.107 0.000 0.934 60 V HN 0.448 nan 8.190 nan 0.000 0.485 61 F N 4.349 124.328 119.950 0.050 0.000 2.467 61 F HA 0.611 5.139 4.527 0.002 0.000 0.336 61 F C 0.232 176.053 175.800 0.034 0.000 1.123 61 F CA -0.302 57.716 58.000 0.031 0.000 0.964 61 F CB 1.750 40.770 39.000 0.034 0.000 1.136 61 F HN 0.478 nan 8.300 nan 0.000 0.447 62 T N 5.640 119.789 114.554 -0.675 0.000 2.829 62 T HA 0.639 4.991 4.350 0.003 0.000 0.280 62 T C -1.132 173.162 174.700 -0.677 0.000 0.999 62 T CA -0.604 61.192 62.100 -0.508 0.000 0.983 62 T CB 1.632 70.331 68.868 -0.281 0.000 0.968 62 T HN 0.350 nan 8.240 nan 0.000 0.446 63 V N 2.784 122.451 119.914 -0.412 0.000 2.447 63 V HA 0.675 4.797 4.120 0.003 0.000 0.292 63 V C 0.712 176.611 176.094 -0.325 0.000 1.021 63 V CA -0.015 62.072 62.300 -0.355 0.000 0.850 63 V CB 0.206 31.863 31.823 -0.276 0.000 1.005 63 V HN 1.310 nan 8.190 nan 0.000 0.426 64 A N 5.037 127.669 122.820 -0.313 0.000 5.295 64 A HA -0.294 4.028 4.320 0.003 0.000 0.313 64 A C 1.496 178.856 177.584 -0.373 0.000 1.912 64 A CA 1.985 53.821 52.037 -0.335 0.000 0.714 64 A CB -1.909 16.855 19.000 -0.393 0.000 1.319 64 A HN 1.817 nan 8.150 nan 0.000 0.375 65 T N -3.831 110.373 114.554 -0.583 0.000 3.206 65 T HA 0.564 4.916 4.350 0.003 0.000 0.253 65 T C -0.186 174.197 174.700 -0.528 0.000 1.042 65 T CA 0.839 62.616 62.100 -0.537 0.000 0.931 65 T CB -0.276 68.266 68.868 -0.544 0.000 1.029 65 T HN 0.767 nan 8.240 nan 0.000 0.564 66 Y N 1.062 121.272 120.300 -0.150 0.000 2.341 66 Y HA 0.694 5.245 4.550 0.002 0.000 0.338 66 Y C 0.216 176.065 175.900 -0.085 0.000 0.965 66 Y CA -1.590 56.455 58.100 -0.091 0.000 1.108 66 Y CB 1.901 40.318 38.460 -0.072 0.000 1.180 66 Y HN 0.032 nan 8.280 nan 0.000 0.458 67 S N 4.158 119.933 115.700 0.124 0.000 2.566 67 S HA 0.902 5.374 4.470 0.003 0.000 0.298 67 S C -0.743 173.927 174.600 0.117 0.000 1.083 67 S CA -1.133 57.108 58.200 0.068 0.000 0.978 67 S CB 2.276 65.491 63.200 0.025 0.000 1.073 67 S HN 0.758 nan 8.310 nan 0.000 0.491 68 R N -0.947 119.637 120.500 0.140 0.000 2.712 68 R HA 0.578 4.919 4.340 0.003 0.000 0.272 68 R C -0.644 175.743 176.300 0.146 0.000 1.032 68 R CA -0.839 55.344 56.100 0.138 0.000 0.874 68 R CB 0.540 30.931 30.300 0.152 0.000 1.256 68 R HN 0.622 nan 8.270 nan 0.000 0.468 69 T N -2.815 111.798 114.554 0.097 0.000 3.091 69 T HA 0.210 4.561 4.350 0.003 0.000 0.277 69 T C 0.158 174.882 174.700 0.040 0.000 0.996 69 T CA 0.477 62.623 62.100 0.076 0.000 0.897 69 T CB 0.058 68.958 68.868 0.053 0.000 1.109 69 T HN 0.822 nan 8.240 nan 0.000 0.534 70 T N -1.262 113.317 114.554 0.041 0.000 2.843 70 T HA 0.670 5.022 4.350 0.003 0.000 0.302 70 T C -1.320 173.389 174.700 0.014 0.000 1.232 70 T CA -0.642 61.463 62.100 0.008 0.000 1.009 70 T CB 2.048 70.911 68.868 -0.008 0.000 1.254 70 T HN -0.017 nan 8.240 nan 0.000 0.504 71 T N 2.737 117.285 114.554 -0.010 0.000 3.011 71 T HA 0.552 4.904 4.350 0.003 0.000 0.303 71 T C -2.997 171.691 174.700 -0.020 0.000 0.997 71 T CA -0.888 61.205 62.100 -0.012 0.000 1.007 71 T CB 1.715 70.573 68.868 -0.017 0.000 1.017 71 T HN 0.453 nan 8.240 nan 0.000 0.443 72 P HA 0.293 nan 4.420 nan 0.000 0.266 72 P C -0.656 176.640 177.300 -0.005 0.000 1.195 72 P CA 0.043 63.134 63.100 -0.015 0.000 0.768 72 P CB 0.586 32.272 31.700 -0.024 0.000 0.838 73 D N 1.433 121.847 120.400 0.024 0.000 2.717 73 D HA 0.319 4.961 4.640 0.003 0.000 0.223 73 D C -1.843 174.498 176.300 0.068 0.000 1.240 73 D CA -0.317 53.711 54.000 0.046 0.000 0.801 73 D CB 2.144 42.999 40.800 0.091 0.000 1.556 73 D HN -0.030 nan 8.370 nan 0.000 0.462 74 V N 3.013 122.945 119.914 0.030 0.000 2.588 74 V HA 0.343 4.465 4.120 0.003 0.000 0.304 74 V C -0.366 175.678 176.094 -0.084 0.000 1.042 74 V CA -0.775 61.522 62.300 -0.005 0.000 0.877 74 V CB 1.869 33.701 31.823 0.015 0.000 0.996 74 V HN 0.455 nan 8.190 nan 0.000 0.425 75 Q N 3.074 122.697 119.800 -0.295 0.000 2.257 75 Q HA 0.657 4.999 4.340 0.003 0.000 0.255 75 Q C -0.868 174.966 176.000 -0.277 0.000 0.920 75 Q CA -0.362 55.224 55.803 -0.361 0.000 0.927 75 Q CB 2.549 30.877 28.738 -0.684 0.000 1.229 75 Q HN 0.534 nan 8.270 nan 0.000 0.433 76 V N 1.864 121.755 119.914 -0.039 0.000 2.769 76 V HA 0.471 4.593 4.120 0.003 0.000 0.312 76 V C -0.423 175.746 176.094 0.124 0.000 1.061 76 V CA -0.727 61.622 62.300 0.082 0.000 0.931 76 V CB 2.357 34.226 31.823 0.076 0.000 1.010 76 V HN 0.716 nan 8.190 nan 0.000 0.433 77 E N 3.074 123.354 120.200 0.134 0.000 2.292 77 E HA 0.620 4.972 4.350 0.003 0.000 0.272 77 E C -1.578 175.043 176.600 0.034 0.000 0.881 77 E CA -0.554 55.874 56.400 0.048 0.000 0.754 77 E CB 2.815 32.563 29.700 0.081 0.000 1.201 77 E HN 0.529 nan 8.360 nan 0.000 0.425 78 I N 2.363 122.910 120.570 -0.037 0.000 2.418 78 I HA 0.243 4.415 4.170 0.003 0.000 0.287 78 I C -0.288 175.818 176.117 -0.019 0.000 1.008 78 I CA -0.654 60.646 61.300 0.000 0.000 1.104 78 I CB 1.603 39.598 38.000 -0.008 0.000 1.264 78 I HN 0.364 nan 8.210 nan 0.000 0.438 79 E N 6.961 127.178 120.200 0.029 0.000 2.191 79 E HA 0.321 4.673 4.350 0.003 0.000 0.274 79 E C -2.091 174.589 176.600 0.132 0.000 0.948 79 E CA -0.563 55.863 56.400 0.042 0.000 0.802 79 E CB 2.371 32.084 29.700 0.022 0.000 1.137 79 E HN 0.512 nan 8.360 nan 0.000 0.397 80 Y N 2.907 123.194 120.300 -0.022 0.000 2.323 80 Y HA 0.152 4.704 4.550 0.003 0.000 0.322 80 Y C -0.596 175.306 175.900 0.002 0.000 1.133 80 Y CA -0.517 57.581 58.100 -0.003 0.000 1.093 80 Y CB 0.843 39.299 38.460 -0.006 0.000 1.203 80 Y HN 0.772 nan 8.280 nan 0.000 0.427 81 E N 4.361 124.274 120.200 -0.478 0.000 2.269 81 E HA -0.287 4.064 4.350 0.003 0.000 0.223 81 E C 1.096 177.606 176.600 -0.150 0.000 1.244 81 E CA 1.122 57.291 56.400 -0.386 0.000 0.713 81 E CB -1.382 27.963 29.700 -0.591 0.000 1.178 81 E HN 1.383 nan 8.360 nan 0.000 0.370 82 G N -1.674 107.078 108.800 -0.080 0.000 2.179 82 G HA2 -0.352 3.610 3.960 0.003 0.000 0.260 82 G HA3 -0.352 3.610 3.960 0.003 0.000 0.260 82 G C 0.352 175.251 174.900 -0.001 0.000 0.977 82 G CA 0.227 45.309 45.100 -0.031 0.000 0.641 82 G HN 0.371 nan 8.290 nan 0.000 0.533 83 V N 1.162 121.088 119.914 0.020 0.000 2.483 83 V HA 0.717 4.838 4.120 0.003 0.000 0.295 83 V C 0.347 176.443 176.094 0.003 0.000 1.035 83 V CA -0.038 62.282 62.300 0.034 0.000 0.896 83 V CB 1.840 33.710 31.823 0.078 0.000 0.986 83 V HN 0.261 nan 8.190 nan 0.000 0.447 84 T N 3.220 117.737 114.554 -0.062 0.000 2.792 84 T HA 0.612 4.964 4.350 0.003 0.000 0.280 84 T C 0.234 174.732 174.700 -0.337 0.000 0.990 84 T CA -0.392 61.586 62.100 -0.204 0.000 0.960 84 T CB 1.548 70.241 68.868 -0.291 0.000 0.939 84 T HN 0.956 nan 8.240 nan 0.000 0.439 85 G N 1.907 110.521 108.800 -0.309 0.000 2.343 85 G HA2 0.580 4.541 3.960 0.003 0.000 0.319 85 G HA3 0.580 4.541 3.960 0.003 0.000 0.319 85 G C -1.380 173.309 174.900 -0.352 0.000 1.126 85 G CA -0.431 44.516 45.100 -0.254 0.000 0.889 85 G HN 0.589 nan 8.290 nan 0.000 0.457 86 Y N 0.806 121.095 120.300 -0.019 0.000 2.330 86 Y HA 0.608 5.160 4.550 0.003 0.000 0.336 86 Y C 0.922 176.757 175.900 -0.110 0.000 1.036 86 Y CA -0.173 57.899 58.100 -0.046 0.000 1.125 86 Y CB 2.283 40.660 38.460 -0.137 0.000 1.194 86 Y HN 0.707 nan 8.280 nan 0.000 0.469 87 G N 1.507 110.356 108.800 0.082 0.000 2.658 87 G HA2 0.662 4.623 3.960 0.003 0.000 0.292 87 G HA3 0.662 4.623 3.960 0.003 0.000 0.292 87 G C -1.780 173.123 174.900 0.005 0.000 1.320 87 G CA -0.806 44.299 45.100 0.009 0.000 0.933 87 G HN 0.545 nan 8.290 nan 0.000 0.476 88 E N -1.122 119.065 120.200 -0.022 0.000 2.375 88 E HA 0.584 4.936 4.350 0.003 0.000 0.280 88 E C -1.472 175.109 176.600 -0.031 0.000 0.972 88 E CA -0.980 55.408 56.400 -0.020 0.000 0.782 88 E CB 2.065 31.759 29.700 -0.010 0.000 1.229 88 E HN 0.874 nan 8.360 nan 0.000 0.439 89 A N 2.270 125.072 122.820 -0.030 0.000 2.343 89 A HA 0.631 4.953 4.320 0.003 0.000 0.308 89 A C -1.025 176.541 177.584 -0.030 0.000 1.092 89 A CA -0.511 51.499 52.037 -0.045 0.000 0.751 89 A CB 1.920 20.885 19.000 -0.059 0.000 1.203 89 A HN 0.342 nan 8.150 nan 0.000 0.452 90 S N 1.758 117.433 115.700 -0.041 0.000 2.473 90 S HA 0.686 5.158 4.470 0.003 0.000 0.307 90 S C -0.774 173.785 174.600 -0.070 0.000 1.094 90 S CA -0.490 57.687 58.200 -0.037 0.000 1.070 90 S CB 0.326 63.507 63.200 -0.032 0.000 1.019 90 S HN 0.513 nan 8.310 nan 0.000 0.480 91 M N 5.789 125.343 119.600 -0.076 0.000 2.182 91 M HA 0.386 4.867 4.480 0.003 0.000 0.285 91 M C -2.681 173.522 176.300 -0.162 0.000 0.956 91 M CA -1.775 53.454 55.300 -0.118 0.000 0.878 91 M CB 1.131 33.673 32.600 -0.096 0.000 1.373 91 M HN 0.287 nan 8.290 nan 0.000 0.393 92 P HA 0.070 nan 4.420 nan 0.000 0.263 92 P C -1.886 175.141 177.300 -0.455 0.000 1.195 92 P CA -0.694 62.207 63.100 -0.332 0.000 0.762 92 P CB 0.361 31.756 31.700 -0.509 0.000 0.799 93 P HA -0.244 nan 4.420 nan 0.000 0.217 93 P C 1.110 178.231 177.300 -0.298 0.000 1.158 93 P CA 1.682 64.646 63.100 -0.227 0.000 0.887 93 P CB -0.603 31.027 31.700 -0.117 0.000 0.792 94 Y N -1.868 118.286 120.300 -0.245 0.000 2.574 94 Y HA 0.027 4.578 4.550 0.003 0.000 0.294 94 Y C 1.646 177.465 175.900 -0.136 0.000 1.142 94 Y CA 0.425 58.343 58.100 -0.303 0.000 1.314 94 Y CB -1.702 36.459 38.460 -0.499 0.000 0.991 94 Y HN -0.085 nan 8.280 nan 0.000 0.555 95 L N 0.498 121.425 121.223 -0.492 0.000 2.554 95 L HA 0.244 4.586 4.340 0.003 0.000 0.226 95 L C 1.866 178.649 176.870 -0.144 0.000 1.137 95 L CA 0.805 55.494 54.840 -0.251 0.000 0.863 95 L CB -0.347 41.519 42.059 -0.322 0.000 0.985 95 L HN 0.643 nan 8.230 nan 0.000 0.451 96 G N -0.081 108.634 108.800 -0.142 0.000 2.175 96 G HA2 -0.222 3.740 3.960 0.003 0.000 0.244 96 G HA3 -0.222 3.740 3.960 0.003 0.000 0.244 96 G C 0.113 174.958 174.900 -0.091 0.000 0.982 96 G CA -0.231 44.813 45.100 -0.093 0.000 0.641 96 G HN 0.422 nan 8.290 nan 0.000 0.527 97 E N 0.510 120.642 120.200 -0.114 0.000 2.212 97 E HA 0.662 5.014 4.350 0.003 0.000 0.270 97 E C 0.307 176.858 176.600 -0.083 0.000 0.956 97 E CA -0.019 56.324 56.400 -0.095 0.000 0.825 97 E CB 1.758 31.391 29.700 -0.112 0.000 1.167 97 E HN 0.414 nan 8.360 nan 0.000 0.400 98 T N -2.944 111.577 114.554 -0.054 0.000 2.838 98 T HA 0.234 4.585 4.350 0.003 0.000 0.292 98 T C 0.906 175.598 174.700 -0.013 0.000 1.113 98 T CA -0.769 61.309 62.100 -0.035 0.000 1.008 98 T CB 0.872 69.726 68.868 -0.023 0.000 1.259 98 T HN 0.110 nan 8.240 nan 0.000 0.520 99 V N 0.838 120.755 119.914 0.004 0.000 2.332 99 V HA -0.140 3.982 4.120 0.003 0.000 0.248 99 V C 2.792 178.911 176.094 0.043 0.000 1.055 99 V CA 2.518 64.837 62.300 0.031 0.000 1.038 99 V CB -0.904 30.947 31.823 0.046 0.000 0.651 99 V HN 1.048 nan 8.190 nan 0.000 0.450 100 E N 0.644 120.865 120.200 0.035 0.000 2.051 100 E HA -0.247 4.105 4.350 0.003 0.000 0.192 100 E C 2.388 179.013 176.600 0.041 0.000 0.991 100 E CA 1.852 58.278 56.400 0.042 0.000 0.799 100 E CB -0.170 29.549 29.700 0.031 0.000 0.748 100 E HN 0.729 nan 8.360 nan 0.000 0.449 101 S N -0.189 115.525 115.700 0.023 0.000 2.382 101 S HA -0.115 4.357 4.470 0.003 0.000 0.228 101 S C 2.123 176.749 174.600 0.043 0.000 1.027 101 S CA 1.273 59.488 58.200 0.026 0.000 0.991 101 S CB -0.466 62.733 63.200 -0.003 0.000 0.823 101 S HN 0.171 nan 8.310 nan 0.000 0.469 102 V N 2.042 121.967 119.914 0.017 0.000 2.307 102 V HA -0.093 4.029 4.120 0.003 0.000 0.245 102 V C 2.787 178.890 176.094 0.015 0.000 1.045 102 V CA 1.791 64.097 62.300 0.010 0.000 1.024 102 V CB -0.695 31.113 31.823 -0.024 0.000 0.651 102 V HN 0.452 nan 8.190 nan 0.000 0.449 103 M N 0.132 119.756 119.600 0.040 0.000 2.117 103 M HA -0.138 4.344 4.480 0.003 0.000 0.262 103 M C 2.072 178.401 176.300 0.050 0.000 1.065 103 M CA 1.581 56.927 55.300 0.076 0.000 1.114 103 M CB -1.557 31.151 32.600 0.179 0.000 1.361 103 M HN 0.381 nan 8.290 nan 0.000 0.408 104 N N 0.119 118.857 118.700 0.063 0.000 2.166 104 N HA -0.130 4.612 4.740 0.003 0.000 0.186 104 N C 1.548 177.062 175.510 0.007 0.000 1.019 104 N CA 0.983 54.063 53.050 0.049 0.000 0.856 104 N CB -0.539 37.981 38.487 0.055 0.000 0.993 104 N HN 0.304 nan 8.380 nan 0.000 0.426 105 F N 1.543 121.437 119.950 -0.094 0.000 2.113 105 F HA -0.003 4.525 4.527 0.003 0.000 0.297 105 F C 1.987 177.677 175.800 -0.182 0.000 1.103 105 F CA 1.000 58.927 58.000 -0.121 0.000 1.248 105 F CB -0.312 38.611 39.000 -0.129 0.000 0.999 105 F HN -0.070 nan 8.300 nan 0.000 0.475 106 L N 0.269 121.341 121.223 -0.252 0.000 2.127 106 L HA -0.233 4.108 4.340 0.003 0.000 0.211 106 L C 2.187 178.777 176.870 -0.466 0.000 1.089 106 L CA 1.441 55.929 54.840 -0.586 0.000 0.757 106 L CB -0.691 40.595 42.059 -1.287 0.000 0.899 106 L HN 0.109 nan 8.230 nan 0.000 0.434 107 K N 0.082 120.360 120.400 -0.203 0.000 2.439 107 K HA -0.111 4.210 4.320 0.003 0.000 0.197 107 K C 1.740 178.313 176.600 -0.045 0.000 1.041 107 K CA 0.741 57.066 56.287 0.064 0.000 0.970 107 K CB 0.076 32.654 32.500 0.130 0.000 0.773 107 K HN 0.324 nan 8.250 nan 0.000 0.479 108 K N 0.410 120.675 120.400 -0.225 0.000 2.356 108 K HA 0.068 4.390 4.320 0.003 0.000 0.195 108 K C 0.094 176.568 176.600 -0.210 0.000 1.037 108 K CA 0.136 56.279 56.287 -0.239 0.000 1.014 108 K CB 0.628 32.890 32.500 -0.396 0.000 0.815 108 K HN -0.124 nan 8.250 nan 0.000 0.507 109 V N 3.187 122.959 119.914 -0.238 0.000 2.455 109 V HA 0.040 4.162 4.120 0.003 0.000 0.273 109 V C -0.168 176.015 176.094 0.148 0.000 1.045 109 V CA -0.658 61.607 62.300 -0.058 0.000 0.976 109 V CB 0.668 32.428 31.823 -0.105 0.000 0.993 109 V HN 0.198 nan 8.190 nan 0.000 0.475 110 N N 5.342 124.232 118.700 0.316 0.000 2.621 110 N HA 0.351 5.093 4.740 0.003 0.000 0.237 110 N C 0.151 175.819 175.510 0.263 0.000 0.997 110 N CA -0.355 52.826 53.050 0.219 0.000 0.918 110 N CB 1.111 39.674 38.487 0.126 0.000 1.122 110 N HN 0.625 nan 8.380 nan 0.000 0.510 111 L N 1.882 123.256 121.223 0.252 0.000 2.585 111 L HA 0.236 4.577 4.340 0.003 0.000 0.226 111 L C 1.374 178.385 176.870 0.235 0.000 1.113 111 L CA 0.206 55.236 54.840 0.316 0.000 0.876 111 L CB 0.202 42.386 42.059 0.208 0.000 1.072 111 L HN 0.489 nan 8.230 nan 0.000 0.468 112 E N 0.748 121.028 120.200 0.133 0.000 2.274 112 E HA -0.218 4.134 4.350 0.003 0.000 0.194 112 E C 1.838 178.449 176.600 0.018 0.000 0.996 112 E CA 0.734 57.183 56.400 0.082 0.000 0.840 112 E CB 0.128 29.861 29.700 0.056 0.000 0.772 112 E HN 0.597 nan 8.360 nan 0.000 0.491 113 Q N -0.087 119.667 119.800 -0.076 0.000 2.472 113 Q HA -0.022 4.320 4.340 0.003 0.000 0.208 113 Q C -0.156 175.613 176.000 -0.384 0.000 0.958 113 Q CA 0.408 56.051 55.803 -0.267 0.000 0.932 113 Q CB 0.036 28.510 28.738 -0.441 0.000 1.007 113 Q HN 0.063 nan 8.270 nan 0.000 0.508 114 F N 1.859 121.775 119.950 -0.057 0.000 2.404 114 F HA 0.227 4.755 4.527 0.003 0.000 0.354 114 F C 1.010 176.815 175.800 0.008 0.000 1.122 114 F CA -0.733 57.242 58.000 -0.043 0.000 1.080 114 F CB 1.904 40.870 39.000 -0.057 0.000 1.131 114 F HN 0.071 nan 8.300 nan 0.000 0.471 115 S N -0.451 115.356 115.700 0.179 0.000 2.535 115 S HA 0.074 4.545 4.470 0.003 0.000 0.214 115 S C -0.057 174.653 174.600 0.183 0.000 0.980 115 S CA -0.086 58.218 58.200 0.173 0.000 0.907 115 S CB -0.076 63.196 63.200 0.119 0.000 0.790 115 S HN 0.561 nan 8.310 nan 0.000 0.510 116 D N 1.369 121.847 120.400 0.129 0.000 2.473 116 D HA 0.452 5.094 4.640 0.003 0.000 0.253 116 D C -2.433 173.836 176.300 -0.051 0.000 1.233 116 D CA -2.252 51.777 54.000 0.049 0.000 0.908 116 D CB 2.028 42.892 40.800 0.107 0.000 1.170 116 D HN -0.136 nan 8.370 nan 0.000 0.558 117 P HA -0.025 nan 4.420 nan 0.000 0.221 117 P C 0.999 178.104 177.300 -0.327 0.000 1.145 117 P CA 0.708 63.588 63.100 -0.367 0.000 0.795 117 P CB 0.022 31.348 31.700 -0.624 0.000 0.775 118 F N -0.739 119.101 119.950 -0.184 0.000 2.699 118 F HA -0.034 4.495 4.527 0.003 0.000 0.298 118 F C 1.527 177.277 175.800 -0.082 0.000 1.154 118 F CA 0.655 58.589 58.000 -0.110 0.000 1.457 118 F CB -0.487 38.465 39.000 -0.079 0.000 1.106 118 F HN -0.150 nan 8.300 nan 0.000 0.585 119 Q N 1.368 121.193 119.800 0.042 0.000 2.945 119 Q HA 0.093 4.435 4.340 0.003 0.000 0.323 119 Q C 1.746 177.694 176.000 -0.087 0.000 1.188 119 Q CA 0.216 56.024 55.803 0.007 0.000 0.929 119 Q CB -0.375 28.377 28.738 0.023 0.000 1.531 119 Q HN 0.557 nan 8.270 nan 0.000 0.444 120 L N -0.450 120.724 121.223 -0.082 0.000 2.079 120 L HA -0.245 4.097 4.340 0.003 0.000 0.210 120 L C 2.238 179.064 176.870 -0.073 0.000 1.081 120 L CA 1.236 55.995 54.840 -0.135 0.000 0.752 120 L CB -0.181 41.779 42.059 -0.165 0.000 0.896 120 L HN 0.306 nan 8.230 nan 0.000 0.433 121 E N 0.762 120.956 120.200 -0.010 0.000 2.031 121 E HA -0.226 4.125 4.350 0.003 0.000 0.193 121 E C 1.709 178.315 176.600 0.010 0.000 0.994 121 E CA 1.787 58.198 56.400 0.019 0.000 0.800 121 E CB -0.056 29.673 29.700 0.048 0.000 0.752 121 E HN 0.335 nan 8.360 nan 0.000 0.447 122 D N -0.267 120.138 120.400 0.008 0.000 2.097 122 D HA -0.104 4.538 4.640 0.003 0.000 0.197 122 D C 2.095 178.373 176.300 -0.037 0.000 0.984 122 D CA 1.171 55.196 54.000 0.043 0.000 0.826 122 D CB -0.237 40.627 40.800 0.107 0.000 0.973 122 D HN 0.283 nan 8.370 nan 0.000 0.460 123 I N 0.367 120.763 120.570 -0.290 0.000 2.179 123 I HA -0.229 3.942 4.170 0.003 0.000 0.242 123 I C 2.269 178.305 176.117 -0.136 0.000 1.088 123 I CA 0.845 61.816 61.300 -0.548 0.000 1.357 123 I CB -0.177 37.415 38.000 -0.681 0.000 1.051 123 I HN -0.017 nan 8.210 nan 0.000 0.409 124 L N -0.322 120.846 121.223 -0.091 0.000 2.291 124 L HA -0.119 4.223 4.340 0.003 0.000 0.214 124 L C 2.559 179.439 176.870 0.018 0.000 1.120 124 L CA 0.726 55.551 54.840 -0.025 0.000 0.799 124 L CB -0.425 41.619 42.059 -0.024 0.000 0.925 124 L HN 0.171 nan 8.230 nan 0.000 0.446 125 S N -0.864 114.862 115.700 0.045 0.000 2.387 125 S HA -0.195 4.277 4.470 0.003 0.000 0.226 125 S C 1.844 176.509 174.600 0.108 0.000 1.026 125 S CA 0.969 59.209 58.200 0.068 0.000 0.972 125 S CB -0.292 62.957 63.200 0.080 0.000 0.814 125 S HN 0.477 nan 8.310 nan 0.000 0.477 126 Y N 2.593 122.922 120.300 0.050 0.000 2.145 126 Y HA -0.129 4.423 4.550 0.003 0.000 0.286 126 Y C 2.084 178.039 175.900 0.090 0.000 1.145 126 Y CA 1.049 59.211 58.100 0.103 0.000 1.148 126 Y CB -0.757 37.834 38.460 0.218 0.000 0.981 126 Y HN 0.010 nan 8.280 nan 0.000 0.507 127 V N 0.892 120.694 119.914 -0.188 0.000 2.343 127 V HA -0.290 3.832 4.120 0.003 0.000 0.247 127 V C 2.158 178.232 176.094 -0.034 0.000 1.051 127 V CA 2.360 64.535 62.300 -0.209 0.000 1.036 127 V CB -0.815 31.012 31.823 0.007 0.000 0.654 127 V HN 0.427 nan 8.190 nan 0.000 0.451 128 D N 0.277 120.668 120.400 -0.015 0.000 2.178 128 D HA -0.144 4.497 4.640 0.003 0.000 0.201 128 D C 2.313 178.614 176.300 0.002 0.000 0.980 128 D CA 1.517 55.516 54.000 -0.001 0.000 0.842 128 D CB -0.113 40.681 40.800 -0.011 0.000 0.948 128 D HN 0.551 nan 8.370 nan 0.000 0.472 129 S N -0.662 115.024 115.700 -0.024 0.000 2.474 129 S HA -0.075 4.396 4.470 0.003 0.000 0.235 129 S C 2.151 176.736 174.600 -0.025 0.000 0.997 129 S CA 0.317 58.510 58.200 -0.012 0.000 0.949 129 S CB -0.605 62.605 63.200 0.015 0.000 0.766 129 S HN 0.355 nan 8.310 nan 0.000 0.517 130 L N 1.723 122.908 121.223 -0.064 0.000 2.275 130 L HA 0.094 4.435 4.340 0.003 0.000 0.215 130 L C 1.152 178.067 176.870 0.075 0.000 1.119 130 L CA 0.692 55.494 54.840 -0.063 0.000 0.790 130 L CB -0.552 41.352 42.059 -0.258 0.000 0.919 130 L HN 0.620 nan 8.230 nan 0.000 0.443 131 S N -3.440 112.350 115.700 0.150 0.000 2.587 131 S HA 0.357 4.829 4.470 0.003 0.000 0.269 131 S C -2.364 172.262 174.600 0.044 0.000 1.154 131 S CA -0.980 57.292 58.200 0.121 0.000 0.824 131 S CB 1.551 64.885 63.200 0.224 0.000 1.118 131 S HN -0.254 nan 8.310 nan 0.000 0.462 132 P HA 0.086 nan 4.420 nan 0.000 0.220 132 P C 0.347 177.619 177.300 -0.046 0.000 1.152 132 P CA 1.004 64.097 63.100 -0.013 0.000 0.812 132 P CB 0.205 31.900 31.700 -0.008 0.000 0.792 133 K N -1.325 119.032 120.400 -0.071 0.000 4.260 133 K HA 0.148 4.470 4.320 0.003 0.000 0.295 133 K C -0.176 176.288 176.600 -0.225 0.000 1.029 133 K CA -0.507 55.709 56.287 -0.118 0.000 1.752 133 K CB -0.033 32.413 32.500 -0.090 0.000 3.226 133 K HN -0.279 nan 8.250 nan 0.000 0.891 134 D N 1.953 122.210 120.400 -0.237 0.000 2.686 134 D HA -0.146 4.496 4.640 0.003 0.000 0.235 134 D C 0.828 176.864 176.300 -0.440 0.000 1.160 134 D CA 1.213 54.986 54.000 -0.377 0.000 0.645 134 D CB -1.148 39.278 40.800 -0.623 0.000 1.039 134 D HN 0.676 nan 8.370 nan 0.000 0.423 135 T N -3.083 111.306 114.554 -0.275 0.000 2.833 135 T HA -0.053 4.299 4.350 0.003 0.000 0.269 135 T C 1.990 176.562 174.700 -0.213 0.000 1.054 135 T CA 1.375 63.337 62.100 -0.229 0.000 1.135 135 T CB 0.003 68.782 68.868 -0.148 0.000 0.869 135 T HN 0.354 nan 8.240 nan 0.000 0.466 136 A N 1.775 124.477 122.820 -0.196 0.000 1.897 136 A HA 0.453 4.774 4.320 0.003 0.000 0.215 136 A C 2.844 180.322 177.584 -0.176 0.000 1.181 136 A CA 1.590 53.534 52.037 -0.155 0.000 0.620 136 A CB -1.360 17.562 19.000 -0.129 0.000 0.821 136 A HN 0.733 nan 8.150 nan 0.000 0.443 137 A N 0.083 122.750 122.820 -0.256 0.000 1.902 137 A HA -0.179 4.142 4.320 0.003 0.000 0.217 137 A C 2.107 179.544 177.584 -0.245 0.000 1.181 137 A CA 1.887 53.774 52.037 -0.250 0.000 0.623 137 A CB -0.441 18.341 19.000 -0.363 0.000 0.818 137 A HN 0.540 nan 8.150 nan 0.000 0.443 138 K N -0.342 119.813 120.400 -0.408 0.000 2.097 138 K HA -0.005 4.316 4.320 0.003 0.000 0.205 138 K C 2.273 178.807 176.600 -0.110 0.000 1.050 138 K CA 1.005 57.150 56.287 -0.237 0.000 0.938 138 K CB -0.312 32.011 32.500 -0.295 0.000 0.718 138 K HN 0.438 nan 8.250 nan 0.000 0.442 139 A N 1.616 124.363 122.820 -0.122 0.000 1.933 139 A HA -0.139 4.183 4.320 0.003 0.000 0.218 139 A C 2.377 179.929 177.584 -0.054 0.000 1.175 139 A CA 1.831 53.822 52.037 -0.076 0.000 0.628 139 A CB -0.687 18.267 19.000 -0.076 0.000 0.814 139 A HN 0.331 nan 8.150 nan 0.000 0.444 140 A N -0.504 122.282 122.820 -0.058 0.000 1.908 140 A HA -0.032 4.289 4.320 0.003 0.000 0.218 140 A C 2.227 179.801 177.584 -0.016 0.000 1.181 140 A CA 1.908 53.923 52.037 -0.037 0.000 0.627 140 A CB -0.908 18.067 19.000 -0.041 0.000 0.818 140 A HN 0.418 nan 8.150 nan 0.000 0.445 141 V N 0.843 120.753 119.914 -0.006 0.000 2.358 141 V HA -0.230 3.892 4.120 0.003 0.000 0.246 141 V C 2.477 178.569 176.094 -0.002 0.000 1.047 141 V CA 2.183 64.488 62.300 0.009 0.000 1.035 141 V CB -0.736 31.111 31.823 0.039 0.000 0.658 141 V HN 0.746 nan 8.190 nan 0.000 0.452 142 D N 0.482 120.885 120.400 0.005 0.000 2.104 142 D HA -0.188 4.453 4.640 0.003 0.000 0.194 142 D C 2.058 178.425 176.300 0.112 0.000 0.994 142 D CA 1.766 55.800 54.000 0.056 0.000 0.830 142 D CB -0.073 40.752 40.800 0.040 0.000 0.959 142 D HN 0.454 nan 8.370 nan 0.000 0.452 143 I N 1.133 121.713 120.570 0.016 0.000 2.226 143 I HA -0.241 3.930 4.170 0.003 0.000 0.245 143 I C 2.797 178.910 176.117 -0.007 0.000 1.100 143 I CA 1.145 62.433 61.300 -0.019 0.000 1.374 143 I CB -0.362 37.608 38.000 -0.051 0.000 1.057 143 I HN 0.009 nan 8.210 nan 0.000 0.413 144 A N 0.891 123.703 122.820 -0.013 0.000 1.902 144 A HA -0.153 4.168 4.320 0.003 0.000 0.217 144 A C 2.315 179.865 177.584 -0.057 0.000 1.181 144 A CA 1.404 53.425 52.037 -0.028 0.000 0.623 144 A CB -0.819 18.171 19.000 -0.017 0.000 0.818 144 A HN 0.380 nan 8.150 nan 0.000 0.443 145 L N -1.457 119.720 121.223 -0.076 0.000 2.093 145 L HA -0.176 4.165 4.340 0.003 0.000 0.208 145 L C 2.643 179.380 176.870 -0.222 0.000 1.085 145 L CA 1.245 55.982 54.840 -0.171 0.000 0.755 145 L CB -0.653 41.272 42.059 -0.223 0.000 0.904 145 L HN 0.503 nan 8.230 nan 0.000 0.435 146 H N -1.064 117.889 119.070 -0.196 0.000 2.389 146 H HA -0.175 4.383 4.556 0.003 0.000 0.299 146 H C 1.752 177.114 175.328 0.057 0.000 1.081 146 H CA 1.780 57.692 56.048 -0.227 0.000 1.345 146 H CB 0.088 29.431 29.762 -0.698 0.000 1.393 146 H HN 0.356 nan 8.280 nan 0.000 0.520 147 D N 0.784 121.236 120.400 0.086 0.000 2.097 147 D HA -0.132 4.510 4.640 0.003 0.000 0.195 147 D C 2.292 178.608 176.300 0.026 0.000 0.989 147 D CA 0.473 54.521 54.000 0.080 0.000 0.827 147 D CB -0.146 40.671 40.800 0.029 0.000 0.966 147 D HN 0.147 nan 8.370 nan 0.000 0.456 148 L N 0.024 121.217 121.223 -0.050 0.000 1.994 148 L HA -0.110 4.232 4.340 0.003 0.000 0.208 148 L C 2.328 179.101 176.870 -0.161 0.000 1.071 148 L CA 1.488 56.268 54.840 -0.101 0.000 0.745 148 L CB -0.788 41.188 42.059 -0.139 0.000 0.892 148 L HN 0.009 nan 8.230 nan 0.000 0.431 149 V N 0.323 120.092 119.914 -0.240 0.000 2.343 149 V HA -0.223 3.898 4.120 0.003 0.000 0.247 149 V C 2.626 178.569 176.094 -0.251 0.000 1.051 149 V CA 1.829 63.855 62.300 -0.457 0.000 1.036 149 V CB -1.604 29.939 31.823 -0.467 0.000 0.654 149 V HN 0.660 nan 8.190 nan 0.000 0.451 150 G N -0.547 108.216 108.800 -0.062 0.000 2.422 150 G HA2 -0.242 3.719 3.960 0.003 0.000 0.218 150 G HA3 -0.242 3.719 3.960 0.003 0.000 0.218 150 G C 1.674 176.484 174.900 -0.149 0.000 1.146 150 G CA 0.797 45.752 45.100 -0.241 0.000 0.769 150 G HN 0.471 nan 8.290 nan 0.000 0.547 151 K N -0.229 120.131 120.400 -0.067 0.000 2.097 151 K HA 0.126 4.447 4.320 0.003 0.000 0.205 151 K C 2.433 179.028 176.600 -0.009 0.000 1.050 151 K CA 0.576 56.845 56.287 -0.030 0.000 0.938 151 K CB -0.219 32.280 32.500 -0.001 0.000 0.718 151 K HN 0.259 nan 8.250 nan 0.000 0.442 152 L N 0.597 121.820 121.223 -0.001 0.000 2.141 152 L HA -0.131 4.211 4.340 0.003 0.000 0.209 152 L C 2.019 178.969 176.870 0.133 0.000 1.094 152 L CA 0.859 55.761 54.840 0.104 0.000 0.763 152 L CB -0.176 41.984 42.059 0.168 0.000 0.908 152 L HN 0.176 nan 8.230 nan 0.000 0.437 153 L N -0.647 120.618 121.223 0.070 0.000 2.446 153 L HA 0.137 4.479 4.340 0.003 0.000 0.219 153 L C 1.315 178.145 176.870 -0.066 0.000 1.116 153 L CA 0.487 55.338 54.840 0.017 0.000 0.844 153 L CB -0.282 41.741 42.059 -0.060 0.000 0.970 153 L HN 0.452 nan 8.230 nan 0.000 0.457 154 G N 0.699 109.455 108.800 -0.074 0.000 2.225 154 G HA2 -0.131 3.831 3.960 0.003 0.000 0.264 154 G HA3 -0.131 3.831 3.960 0.003 0.000 0.264 154 G C 0.029 174.847 174.900 -0.137 0.000 1.060 154 G CA 0.231 45.283 45.100 -0.081 0.000 0.833 154 G HN 0.577 nan 8.290 nan 0.000 0.498 155 A N -0.861 121.829 122.820 -0.216 0.000 2.574 155 A HA 0.922 5.243 4.320 0.003 0.000 0.297 155 A C -3.035 174.305 177.584 -0.407 0.000 1.062 155 A CA -1.338 50.515 52.037 -0.306 0.000 0.686 155 A CB 2.025 20.810 19.000 -0.359 0.000 1.285 155 A HN 0.079 nan 8.150 nan 0.000 0.403 156 P HA 0.228 nan 4.420 nan 0.000 0.277 156 P C -0.065 176.883 177.300 -0.588 0.000 1.240 156 P CA -0.171 62.697 63.100 -0.385 0.000 0.798 156 P CB 0.460 31.959 31.700 -0.336 0.000 0.979 157 W N 0.970 122.015 121.300 -0.426 0.000 2.425 157 W HA -0.147 4.514 4.660 0.003 0.000 0.277 157 W C 2.258 178.446 176.519 -0.551 0.000 1.231 157 W CA 0.946 57.873 57.345 -0.697 0.000 1.248 157 W CB -1.056 27.802 29.460 -1.005 0.000 1.117 157 W HN 0.508 nan 8.180 nan 0.000 0.568 158 Y N 0.383 120.679 120.300 -0.006 0.000 2.274 158 Y HA -0.137 4.415 4.550 0.003 0.000 0.290 158 Y C 2.088 178.021 175.900 0.056 0.000 1.145 158 Y CA 1.810 59.989 58.100 0.132 0.000 1.203 158 Y CB -1.237 37.288 38.460 0.109 0.000 0.984 158 Y HN -0.042 nan 8.280 nan 0.000 0.533 159 K N 0.851 120.759 120.400 -0.821 0.000 2.076 159 K HA -0.012 4.310 4.320 0.003 0.000 0.204 159 K C 1.937 178.348 176.600 -0.315 0.000 1.051 159 K CA 1.408 57.356 56.287 -0.565 0.000 0.949 159 K CB -0.226 31.812 32.500 -0.770 0.000 0.726 159 K HN 0.454 nan 8.250 nan 0.000 0.443 160 I N -0.041 120.242 120.570 -0.478 0.000 2.286 160 I HA -0.255 3.917 4.170 0.003 0.000 0.248 160 I C 1.577 177.605 176.117 -0.147 0.000 1.115 160 I CA 0.838 61.855 61.300 -0.472 0.000 1.392 160 I CB -0.217 37.153 38.000 -1.050 0.000 1.065 160 I HN 0.342 nan 8.210 nan 0.000 0.418 161 W N 0.994 122.217 121.300 -0.129 0.000 3.077 161 W HA 0.191 4.852 4.660 0.003 0.000 0.245 161 W C 1.654 178.189 176.519 0.027 0.000 1.316 161 W CA 1.046 58.329 57.345 -0.104 0.000 1.537 161 W CB -1.048 28.131 29.460 -0.469 0.000 1.131 161 W HN 0.363 nan 8.180 nan 0.000 0.695 162 G N 0.934 109.861 108.800 0.212 0.000 2.160 162 G HA2 -0.285 3.676 3.960 0.003 0.000 0.244 162 G HA3 -0.285 3.676 3.960 0.003 0.000 0.244 162 G C -0.090 174.948 174.900 0.230 0.000 1.022 162 G CA -0.103 45.110 45.100 0.189 0.000 0.741 162 G HN 0.154 nan 8.290 nan 0.000 0.508 163 L N -0.360 121.033 121.223 0.284 0.000 2.375 163 L HA 0.510 4.851 4.340 0.003 0.000 0.268 163 L C 0.510 177.552 176.870 0.285 0.000 1.058 163 L CA -1.266 53.751 54.840 0.295 0.000 0.803 163 L CB 1.135 43.392 42.059 0.330 0.000 1.212 163 L HN 0.120 nan 8.230 nan 0.000 0.451 164 N N 1.555 120.362 118.700 0.178 0.000 2.420 164 N HA 0.046 4.788 4.740 0.003 0.000 0.249 164 N C 0.718 176.225 175.510 -0.006 0.000 1.033 164 N CA -0.273 52.838 53.050 0.101 0.000 0.944 164 N CB 1.134 39.664 38.487 0.072 0.000 1.113 164 N HN 0.627 nan 8.380 nan 0.000 0.502 165 K N 2.427 122.728 120.400 -0.165 0.000 2.280 165 K HA -0.063 4.259 4.320 0.003 0.000 0.202 165 K C 0.226 176.710 176.600 -0.193 0.000 1.047 165 K CA 1.042 57.090 56.287 -0.397 0.000 0.942 165 K CB 0.234 32.255 32.500 -0.799 0.000 0.739 165 K HN 0.315 nan 8.250 nan 0.000 0.457 166 E N 1.481 121.621 120.200 -0.100 0.000 2.482 166 E HA -0.034 4.317 4.350 0.003 0.000 0.196 166 E C 0.730 177.305 176.600 -0.041 0.000 1.047 166 E CA 0.732 57.095 56.400 -0.062 0.000 0.869 166 E CB 0.188 29.868 29.700 -0.033 0.000 0.836 166 E HN 0.441 nan 8.360 nan 0.000 0.520 167 K N 1.164 121.545 120.400 -0.030 0.000 2.437 167 K HA 0.049 4.371 4.320 0.003 0.000 0.198 167 K C 0.371 176.964 176.600 -0.012 0.000 1.024 167 K CA -0.017 56.265 56.287 -0.008 0.000 1.148 167 K CB 0.256 32.770 32.500 0.024 0.000 0.860 167 K HN 0.088 nan 8.250 nan 0.000 0.515 168 T N 1.237 115.769 114.554 -0.038 0.000 2.903 168 T HA 0.121 4.473 4.350 0.003 0.000 0.314 168 T C -1.965 172.718 174.700 -0.027 0.000 1.078 168 T CA -1.298 60.781 62.100 -0.036 0.000 1.114 168 T CB 0.791 69.621 68.868 -0.064 0.000 0.987 168 T HN -0.023 nan 8.240 nan 0.000 0.548 169 P HA 0.333 nan 4.420 nan 0.000 0.281 169 P C -0.624 176.675 177.300 -0.001 0.000 1.281 169 P CA -0.784 62.301 63.100 -0.025 0.000 0.811 169 P CB 0.951 32.631 31.700 -0.033 0.000 1.154 170 S N -0.505 115.202 115.700 0.012 0.000 2.565 170 S HA 0.304 4.776 4.470 0.003 0.000 0.274 170 S C 0.393 175.051 174.600 0.097 0.000 1.309 170 S CA -0.027 58.209 58.200 0.060 0.000 1.043 170 S CB 0.128 63.371 63.200 0.072 0.000 0.939 170 S HN 0.546 nan 8.310 nan 0.000 0.504 171 T N 2.375 117.021 114.554 0.152 0.000 2.907 171 T HA 0.496 4.848 4.350 0.003 0.000 0.284 171 T C 0.298 175.111 174.700 0.190 0.000 1.004 171 T CA -0.766 61.430 62.100 0.160 0.000 1.063 171 T CB 0.395 69.367 68.868 0.174 0.000 0.992 171 T HN 0.689 nan 8.240 nan 0.000 0.483 172 T N 2.132 116.750 114.554 0.106 0.000 2.788 172 T HA 0.589 4.941 4.350 0.003 0.000 0.287 172 T C -0.702 173.960 174.700 -0.064 0.000 1.007 172 T CA -0.619 61.505 62.100 0.040 0.000 1.005 172 T CB 0.557 69.434 68.868 0.015 0.000 1.012 172 T HN 0.506 nan 8.240 nan 0.000 0.530 173 F N 0.067 119.767 119.950 -0.417 0.000 2.581 173 F HA 0.454 4.983 4.527 0.002 0.000 0.311 173 F C -0.393 175.229 175.800 -0.296 0.000 1.113 173 F CA -0.674 56.967 58.000 -0.599 0.000 0.935 173 F CB 1.917 40.006 39.000 -1.519 0.000 1.232 173 F HN 0.684 nan 8.300 nan 0.000 0.445 174 T N 6.427 120.573 114.554 -0.679 0.000 2.856 174 T HA 0.454 4.805 4.350 0.003 0.000 0.292 174 T C -0.233 174.259 174.700 -0.347 0.000 0.980 174 T CA -0.261 61.606 62.100 -0.388 0.000 1.091 174 T CB 0.616 69.342 68.868 -0.236 0.000 0.936 174 T HN 0.247 nan 8.240 nan 0.000 0.503 175 I N 3.650 124.133 120.570 -0.146 0.000 2.330 175 I HA 0.304 4.475 4.170 0.003 0.000 0.286 175 I C 1.152 177.226 176.117 -0.071 0.000 1.025 175 I CA -0.538 60.721 61.300 -0.068 0.000 1.197 175 I CB 0.325 38.322 38.000 -0.005 0.000 1.358 175 I HN 0.685 nan 8.210 nan 0.000 0.467 176 G N 5.824 114.579 108.800 -0.076 0.000 2.569 176 G HA2 0.333 4.295 3.960 0.003 0.000 0.249 176 G HA3 0.333 4.295 3.960 0.003 0.000 0.249 176 G C -0.102 174.767 174.900 -0.052 0.000 1.216 176 G CA -0.431 44.625 45.100 -0.073 0.000 0.845 176 G HN 0.515 nan 8.290 nan 0.000 0.568 177 I N 0.842 121.376 120.570 -0.061 0.000 2.710 177 I HA 0.283 4.455 4.170 0.003 0.000 0.286 177 I C 0.086 176.184 176.117 -0.032 0.000 1.181 177 I CA 0.316 61.590 61.300 -0.042 0.000 1.430 177 I CB 0.629 38.597 38.000 -0.054 0.000 1.367 177 I HN 0.538 nan 8.210 nan 0.000 0.577 178 D N 2.973 123.362 120.400 -0.018 0.000 2.879 178 D HA 0.139 4.781 4.640 0.003 0.000 0.346 178 D C -1.180 175.118 176.300 -0.004 0.000 1.390 178 D CA 0.044 54.037 54.000 -0.012 0.000 0.838 178 D CB 1.246 42.038 40.800 -0.013 0.000 1.416 178 D HN 0.575 nan 8.370 nan 0.000 0.493 179 T N -0.829 113.725 114.554 -0.001 0.000 2.900 179 T HA 0.297 4.649 4.350 0.003 0.000 0.307 179 T C -1.818 172.887 174.700 0.009 0.000 1.065 179 T CA -0.675 61.427 62.100 0.004 0.000 1.105 179 T CB 1.146 70.017 68.868 0.005 0.000 0.979 179 T HN 0.072 nan 8.240 nan 0.000 0.544 180 P HA -0.124 nan 4.420 nan 0.000 0.215 180 P C 1.279 178.590 177.300 0.018 0.000 1.157 180 P CA 1.153 64.264 63.100 0.019 0.000 0.874 180 P CB 0.023 31.735 31.700 0.020 0.000 0.790 181 D N -0.916 119.493 120.400 0.015 0.000 2.104 181 D HA -0.109 4.532 4.640 0.003 0.000 0.194 181 D C 2.008 178.317 176.300 0.014 0.000 0.994 181 D CA 1.177 55.186 54.000 0.015 0.000 0.830 181 D CB -0.677 40.131 40.800 0.013 0.000 0.959 181 D HN 0.010 nan 8.370 nan 0.000 0.452 182 V N 1.019 120.939 119.914 0.010 0.000 2.358 182 V HA -0.186 3.935 4.120 0.003 0.000 0.246 182 V C 2.726 178.825 176.094 0.009 0.000 1.047 182 V CA 0.912 63.215 62.300 0.005 0.000 1.035 182 V CB -0.419 31.403 31.823 -0.002 0.000 0.658 182 V HN 0.034 nan 8.190 nan 0.000 0.452 183 V N -0.091 119.830 119.914 0.012 0.000 2.295 183 V HA -0.274 3.847 4.120 0.003 0.000 0.246 183 V C 2.615 178.726 176.094 0.028 0.000 1.049 183 V CA 2.138 64.449 62.300 0.017 0.000 1.024 183 V CB -0.768 31.066 31.823 0.019 0.000 0.648 183 V HN 0.462 nan 8.190 nan 0.000 0.447 184 R N -0.201 120.316 120.500 0.028 0.000 2.081 184 R HA -0.125 4.217 4.340 0.003 0.000 0.235 184 R C 2.434 178.755 176.300 0.034 0.000 1.131 184 R CA 1.457 57.576 56.100 0.032 0.000 0.960 184 R CB -0.571 29.746 30.300 0.028 0.000 0.856 184 R HN 0.554 nan 8.270 nan 0.000 0.436 185 A N 1.613 124.451 122.820 0.029 0.000 1.858 185 A HA -0.187 4.134 4.320 0.003 0.000 0.216 185 A C 1.932 179.540 177.584 0.040 0.000 1.190 185 A CA 1.407 53.462 52.037 0.029 0.000 0.617 185 A CB -0.291 18.721 19.000 0.021 0.000 0.827 185 A HN 0.197 nan 8.150 nan 0.000 0.443 186 K N -0.868 119.556 120.400 0.040 0.000 2.147 186 K HA -0.091 4.230 4.320 0.003 0.000 0.205 186 K C 2.061 178.720 176.600 0.098 0.000 1.049 186 K CA 1.645 57.970 56.287 0.063 0.000 0.936 186 K CB -0.370 32.157 32.500 0.045 0.000 0.722 186 K HN 0.484 nan 8.250 nan 0.000 0.446 187 T N 1.391 115.993 114.554 0.081 0.000 2.777 187 T HA -0.108 4.244 4.350 0.003 0.000 0.266 187 T C 1.661 176.416 174.700 0.091 0.000 1.040 187 T CA 1.254 63.410 62.100 0.094 0.000 1.141 187 T CB -0.021 68.888 68.868 0.069 0.000 0.868 187 T HN 0.234 nan 8.240 nan 0.000 0.444 188 K N 0.930 121.370 120.400 0.068 0.000 2.097 188 K HA -0.050 4.272 4.320 0.003 0.000 0.205 188 K C 2.360 178.995 176.600 0.058 0.000 1.050 188 K CA 1.082 57.403 56.287 0.056 0.000 0.938 188 K CB -0.061 32.463 32.500 0.041 0.000 0.718 188 K HN 0.458 nan 8.250 nan 0.000 0.442 189 E N 0.001 120.240 120.200 0.065 0.000 2.204 189 E HA -0.176 4.176 4.350 0.003 0.000 0.194 189 E C 2.172 178.813 176.600 0.068 0.000 0.989 189 E CA 1.376 57.812 56.400 0.061 0.000 0.824 189 E CB -0.051 29.688 29.700 0.066 0.000 0.756 189 E HN 0.535 nan 8.360 nan 0.000 0.477 190 C N -1.481 117.887 119.300 0.112 0.000 2.935 190 C HA 0.532 4.993 4.460 0.003 0.000 0.308 190 C C 2.717 177.814 174.990 0.177 0.000 1.263 190 C CA 0.081 59.181 59.018 0.137 0.000 1.738 190 C CB -0.152 27.714 27.740 0.209 0.000 2.237 190 C HN 0.293 nan 8.230 nan 0.000 0.600 191 A N 2.000 124.913 122.820 0.155 0.000 2.009 191 A HA 0.005 4.326 4.320 0.003 0.000 0.222 191 A C 2.374 180.008 177.584 0.084 0.000 1.175 191 A CA 2.443 54.564 52.037 0.140 0.000 0.651 191 A CB -1.574 17.483 19.000 0.095 0.000 0.815 191 A HN 0.943 nan 8.150 nan 0.000 0.459 192 G N -1.409 107.407 108.800 0.026 0.000 2.679 192 G HA2 0.155 4.116 3.960 0.003 0.000 0.212 192 G HA3 0.155 4.116 3.960 0.003 0.000 0.212 192 G C 1.192 176.026 174.900 -0.111 0.000 1.137 192 G CA 0.708 45.791 45.100 -0.029 0.000 0.787 192 G HN 0.470 nan 8.290 nan 0.000 0.534 193 L N -1.106 119.996 121.223 -0.202 0.000 2.664 193 L HA 0.445 4.787 4.340 0.003 0.000 0.233 193 L C -0.273 176.096 176.870 -0.835 0.000 1.113 193 L CA -0.150 54.373 54.840 -0.529 0.000 0.896 193 L CB 0.300 41.914 42.059 -0.741 0.000 1.163 193 L HN 0.013 nan 8.230 nan 0.000 0.497 194 F N -1.252 118.667 119.950 -0.053 0.000 2.593 194 F HA 0.307 4.836 4.527 0.002 0.000 0.320 194 F C 0.857 176.664 175.800 0.013 0.000 1.060 194 F CA -0.747 57.245 58.000 -0.014 0.000 0.940 194 F CB 1.296 40.307 39.000 0.018 0.000 1.268 194 F HN -0.231 nan 8.300 nan 0.000 0.475 195 N N 0.534 119.366 118.700 0.221 0.000 2.254 195 N HA 0.323 5.065 4.740 0.003 0.000 0.190 195 N C -0.778 174.818 175.510 0.143 0.000 1.107 195 N CA 0.200 53.330 53.050 0.133 0.000 0.869 195 N CB 1.583 40.122 38.487 0.087 0.000 0.983 195 N HN 0.411 nan 8.380 nan 0.000 0.487 196 I N 0.698 121.378 120.570 0.185 0.000 2.743 196 I HA 0.303 4.475 4.170 0.003 0.000 0.292 196 I C -1.902 174.292 176.117 0.128 0.000 1.343 196 I CA -0.706 60.682 61.300 0.147 0.000 1.038 196 I CB 1.692 39.787 38.000 0.157 0.000 1.311 196 I HN -0.192 nan 8.210 nan 0.000 0.426 197 L N 6.011 127.286 121.223 0.088 0.000 2.330 197 L HA 0.582 4.923 4.340 0.003 0.000 0.271 197 L C -0.635 176.243 176.870 0.012 0.000 1.013 197 L CA -0.825 54.043 54.840 0.048 0.000 0.816 197 L CB 1.927 44.024 42.059 0.062 0.000 1.287 197 L HN 0.501 nan 8.230 nan 0.000 0.435 198 K N 1.298 121.681 120.400 -0.029 0.000 2.221 198 K HA 0.725 5.046 4.320 0.003 0.000 0.258 198 K C -1.691 174.880 176.600 -0.049 0.000 0.944 198 K CA -0.517 55.742 56.287 -0.046 0.000 0.823 198 K CB 2.029 34.487 32.500 -0.069 0.000 1.113 198 K HN 0.374 nan 8.250 nan 0.000 0.431 199 V N 3.893 123.786 119.914 -0.036 0.000 2.638 199 V HA 0.322 4.444 4.120 0.003 0.000 0.306 199 V C -0.901 175.168 176.094 -0.041 0.000 1.052 199 V CA -1.017 61.266 62.300 -0.028 0.000 0.885 199 V CB 1.870 33.701 31.823 0.013 0.000 0.999 199 V HN 0.762 nan 8.190 nan 0.000 0.424 200 K N 4.854 125.216 120.400 -0.064 0.000 2.248 200 K HA 0.670 4.992 4.320 0.003 0.000 0.281 200 K C -0.738 175.820 176.600 -0.070 0.000 1.054 200 K CA -0.250 55.982 56.287 -0.092 0.000 0.903 200 K CB 1.211 33.632 32.500 -0.131 0.000 1.077 200 K HN 0.477 nan 8.250 nan 0.000 0.474 201 L N 0.026 121.196 121.223 -0.089 0.000 2.664 201 L HA 0.495 4.837 4.340 0.003 0.000 0.253 201 L C 1.110 177.892 176.870 -0.146 0.000 1.293 201 L CA -0.795 54.025 54.840 -0.035 0.000 1.280 201 L CB 0.581 42.697 42.059 0.094 0.000 1.993 201 L HN 0.892 nan 8.230 nan 0.000 0.577 202 G N 0.366 109.105 108.800 -0.101 0.000 2.176 202 G HA2 -0.224 3.737 3.960 0.003 0.000 0.252 202 G HA3 -0.224 3.737 3.960 0.003 0.000 0.252 202 G C 0.152 175.035 174.900 -0.029 0.000 1.024 202 G CA 0.472 45.438 45.100 -0.224 0.000 0.755 202 G HN 0.550 nan 8.290 nan 0.000 0.507 203 R N -1.155 119.376 120.500 0.052 0.000 3.307 203 R HA 0.555 4.897 4.340 0.003 0.000 0.227 203 R C 1.063 177.395 176.300 0.052 0.000 1.645 203 R CA -0.308 55.800 56.100 0.013 0.000 1.015 203 R CB 0.120 30.400 30.300 -0.033 0.000 1.832 203 R HN 0.054 nan 8.270 nan 0.000 0.533 204 D N 1.403 121.810 120.400 0.012 0.000 2.088 204 D HA -0.147 4.495 4.640 0.003 0.000 0.196 204 D C 0.329 176.644 176.300 0.025 0.000 0.983 204 D CA 1.430 55.436 54.000 0.009 0.000 0.846 204 D CB -0.124 40.668 40.800 -0.012 0.000 0.992 204 D HN 0.459 nan 8.370 nan 0.000 0.448 205 N N 1.081 119.795 118.700 0.023 0.000 3.194 205 N HA 0.055 4.796 4.740 0.003 0.000 0.271 205 N C -0.611 174.929 175.510 0.049 0.000 1.308 205 N CA -0.083 52.982 53.050 0.025 0.000 1.042 205 N CB 1.216 39.711 38.487 0.012 0.000 1.310 205 N HN -0.041 nan 8.380 nan 0.000 0.502 206 D N 1.646 122.096 120.400 0.083 0.000 2.084 206 D HA -0.126 4.516 4.640 0.003 0.000 0.194 206 D C 1.465 177.834 176.300 0.116 0.000 0.990 206 D CA 1.397 55.474 54.000 0.129 0.000 0.826 206 D CB 0.343 41.282 40.800 0.230 0.000 0.971 206 D HN 0.462 nan 8.370 nan 0.000 0.453 207 K N 0.561 120.955 120.400 -0.010 0.000 2.063 207 K HA -0.160 4.161 4.320 0.003 0.000 0.208 207 K C 2.104 178.780 176.600 0.127 0.000 1.048 207 K CA 0.917 57.151 56.287 -0.088 0.000 0.928 207 K CB -0.090 32.118 32.500 -0.485 0.000 0.713 207 K HN 0.211 nan 8.250 nan 0.000 0.442 208 E N 0.461 120.699 120.200 0.062 0.000 2.077 208 E HA -0.201 4.151 4.350 0.003 0.000 0.193 208 E C 2.083 178.744 176.600 0.101 0.000 0.989 208 E CA 0.967 57.414 56.400 0.079 0.000 0.800 208 E CB 0.139 29.863 29.700 0.040 0.000 0.746 208 E HN 0.143 nan 8.360 nan 0.000 0.452 209 M N 0.595 120.253 119.600 0.096 0.000 2.080 209 M HA -0.178 4.304 4.480 0.003 0.000 0.260 209 M C 2.306 178.675 176.300 0.114 0.000 1.068 209 M CA 1.094 56.447 55.300 0.087 0.000 1.109 209 M CB -0.706 31.938 32.600 0.072 0.000 1.342 209 M HN 0.240 nan 8.290 nan 0.000 0.405 210 I N 0.263 120.941 120.570 0.180 0.000 2.179 210 I HA -0.250 3.921 4.170 0.003 0.000 0.242 210 I C 2.317 178.524 176.117 0.151 0.000 1.088 210 I CA 1.339 62.750 61.300 0.186 0.000 1.357 210 I CB -1.363 36.825 38.000 0.313 0.000 1.051 210 I HN 0.333 nan 8.210 nan 0.000 0.409 211 E N 0.488 120.815 120.200 0.213 0.000 2.085 211 E HA -0.179 4.173 4.350 0.003 0.000 0.194 211 E C 2.138 178.794 176.600 0.093 0.000 0.994 211 E CA 1.829 58.324 56.400 0.158 0.000 0.801 211 E CB -0.414 29.398 29.700 0.188 0.000 0.743 211 E HN 0.470 nan 8.360 nan 0.000 0.453 212 T N 1.938 116.543 114.554 0.086 0.000 2.708 212 T HA -0.107 4.244 4.350 0.003 0.000 0.266 212 T C 2.164 176.895 174.700 0.051 0.000 1.037 212 T CA 1.009 63.145 62.100 0.060 0.000 1.146 212 T CB -0.230 68.669 68.868 0.052 0.000 0.865 212 T HN 0.105 nan 8.240 nan 0.000 0.435 213 I N 0.654 121.257 120.570 0.055 0.000 2.179 213 I HA -0.139 4.033 4.170 0.003 0.000 0.242 213 I C 2.757 178.897 176.117 0.039 0.000 1.088 213 I CA 1.071 62.399 61.300 0.047 0.000 1.357 213 I CB -0.274 37.755 38.000 0.048 0.000 1.051 213 I HN 0.044 nan 8.210 nan 0.000 0.409 214 R N 1.450 121.970 120.500 0.034 0.000 2.241 214 R HA -0.129 4.213 4.340 0.003 0.000 0.224 214 R C 2.261 178.572 176.300 0.018 0.000 1.101 214 R CA 1.635 57.744 56.100 0.015 0.000 0.995 214 R CB -0.689 29.605 30.300 -0.010 0.000 0.870 214 R HN 0.488 nan 8.270 nan 0.000 0.463 215 S N -1.331 114.386 115.700 0.029 0.000 2.515 215 S HA -0.046 4.426 4.470 0.003 0.000 0.231 215 S C 1.376 175.992 174.600 0.025 0.000 0.987 215 S CA 0.666 58.882 58.200 0.027 0.000 0.936 215 S CB 0.025 63.244 63.200 0.033 0.000 0.766 215 S HN 0.200 nan 8.310 nan 0.000 0.528 216 V N -3.176 116.755 119.914 0.029 0.000 3.398 216 V HA 0.519 4.641 4.120 0.003 0.000 0.298 216 V C 0.125 176.238 176.094 0.032 0.000 1.496 216 V CA 0.171 62.489 62.300 0.029 0.000 1.044 216 V CB -0.071 31.772 31.823 0.033 0.000 0.880 216 V HN 0.381 nan 8.190 nan 0.000 0.443 217 T N -0.355 114.218 114.554 0.031 0.000 2.942 217 T HA 0.424 4.776 4.350 0.003 0.000 0.327 217 T C -1.171 173.544 174.700 0.025 0.000 1.360 217 T CA -0.116 62.005 62.100 0.034 0.000 1.055 217 T CB 2.160 71.057 68.868 0.048 0.000 1.261 217 T HN 0.205 nan 8.240 nan 0.000 0.485 218 D N 2.718 123.133 120.400 0.025 0.000 2.402 218 D HA 0.238 4.879 4.640 0.003 0.000 0.216 218 D C 0.637 176.952 176.300 0.025 0.000 1.128 218 D CA -0.005 54.005 54.000 0.017 0.000 0.833 218 D CB 0.412 41.219 40.800 0.012 0.000 0.971 218 D HN 0.447 nan 8.370 nan 0.000 0.503 219 L N 2.758 124.005 121.223 0.039 0.000 2.461 219 L HA 0.139 4.481 4.340 0.003 0.000 0.272 219 L C -1.732 175.168 176.870 0.049 0.000 1.197 219 L CA -1.212 53.660 54.840 0.053 0.000 0.836 219 L CB 0.110 42.215 42.059 0.076 0.000 1.105 219 L HN -0.189 nan 8.230 nan 0.000 0.477 220 P HA 0.179 nan 4.420 nan 0.000 0.272 220 P C -0.858 176.480 177.300 0.063 0.000 1.223 220 P CA 0.085 63.221 63.100 0.060 0.000 0.784 220 P CB 1.037 32.788 31.700 0.085 0.000 0.923 221 I N 0.737 121.334 120.570 0.045 0.000 2.545 221 I HA 0.521 4.693 4.170 0.003 0.000 0.292 221 I C -0.045 176.080 176.117 0.014 0.000 1.040 221 I CA -1.070 60.250 61.300 0.033 0.000 1.068 221 I CB 2.190 40.204 38.000 0.022 0.000 1.251 221 I HN 0.319 nan 8.210 nan 0.000 0.424 222 A N 5.750 128.564 122.820 -0.011 0.000 2.330 222 A HA 0.831 5.153 4.320 0.003 0.000 0.327 222 A C -0.612 176.937 177.584 -0.059 0.000 1.155 222 A CA -0.550 51.439 52.037 -0.081 0.000 0.803 222 A CB 1.380 20.294 19.000 -0.143 0.000 1.208 222 A HN 0.575 nan 8.150 nan 0.000 0.477 223 V N -0.416 119.465 119.914 -0.055 0.000 2.715 223 V HA 0.777 4.899 4.120 0.003 0.000 0.310 223 V C -1.031 175.019 176.094 -0.074 0.000 1.054 223 V CA -0.794 61.486 62.300 -0.034 0.000 0.928 223 V CB 1.980 33.824 31.823 0.036 0.000 1.007 223 V HN 0.774 nan 8.190 nan 0.000 0.437 224 D N 2.586 122.926 120.400 -0.100 0.000 2.505 224 D HA 0.677 5.319 4.640 0.003 0.000 0.250 224 D C 0.499 176.668 176.300 -0.218 0.000 1.164 224 D CA 0.051 53.971 54.000 -0.133 0.000 0.870 224 D CB 2.079 42.815 40.800 -0.106 0.000 1.160 224 D HN 0.839 nan 8.370 nan 0.000 0.549 225 A N 3.750 126.363 122.820 -0.345 0.000 2.178 225 A HA 0.039 4.361 4.320 0.003 0.000 0.211 225 A C 0.822 178.148 177.584 -0.431 0.000 1.157 225 A CA -0.039 51.632 52.037 -0.611 0.000 0.780 225 A CB -0.275 17.976 19.000 -1.248 0.000 0.828 225 A HN 0.731 nan 8.150 nan 0.000 0.476 226 N N 0.449 118.993 118.700 -0.261 0.000 2.686 226 N HA -0.231 4.511 4.740 0.003 0.000 0.261 226 N C -0.400 175.010 175.510 -0.167 0.000 1.001 226 N CA 1.252 54.196 53.050 -0.178 0.000 0.764 226 N CB -1.455 36.927 38.487 -0.175 0.000 0.898 226 N HN 0.773 nan 8.380 nan 0.000 0.544 227 Q N -3.618 116.097 119.800 -0.143 0.000 2.468 227 Q HA -0.257 4.085 4.340 0.003 0.000 0.256 227 Q C 1.339 177.272 176.000 -0.112 0.000 0.984 227 Q CA 1.069 56.823 55.803 -0.081 0.000 1.110 227 Q CB -1.791 26.927 28.738 -0.032 0.000 1.527 227 Q HN 0.709 nan 8.270 nan 0.000 0.535 228 G N -0.619 108.028 108.800 -0.255 0.000 2.448 228 G HA2 -0.118 3.844 3.960 0.003 0.000 0.218 228 G HA3 -0.118 3.844 3.960 0.003 0.000 0.218 228 G C -0.019 174.879 174.900 -0.004 0.000 1.135 228 G CA 0.067 45.034 45.100 -0.221 0.000 0.784 228 G HN 0.295 nan 8.290 nan 0.000 0.543 229 W N 1.027 122.377 121.300 0.084 0.000 2.311 229 W HA 0.624 5.285 4.660 0.003 0.000 0.317 229 W C 0.153 176.726 176.519 0.090 0.000 1.065 229 W CA -1.466 55.959 57.345 0.134 0.000 1.364 229 W CB 1.297 30.881 29.460 0.205 0.000 1.233 229 W HN -0.032 nan 8.180 nan 0.000 0.409 230 K N 0.750 121.304 120.400 0.257 0.000 2.361 230 K HA -0.064 4.258 4.320 0.003 0.000 0.196 230 K C 0.168 176.841 176.600 0.122 0.000 1.039 230 K CA 0.499 56.870 56.287 0.141 0.000 1.001 230 K CB 0.075 32.618 32.500 0.070 0.000 0.795 230 K HN 0.184 nan 8.250 nan 0.000 0.495 231 D N 0.131 120.623 120.400 0.152 0.000 2.313 231 D HA 0.105 4.747 4.640 0.003 0.000 0.239 231 D C 0.955 177.343 176.300 0.146 0.000 1.142 231 D CA -0.149 53.913 54.000 0.104 0.000 0.847 231 D CB 0.844 41.684 40.800 0.066 0.000 1.082 231 D HN -0.076 nan 8.370 nan 0.000 0.480 232 R N 2.751 123.295 120.500 0.073 0.000 2.096 232 R HA -0.254 4.087 4.340 0.003 0.000 0.240 232 R C 1.563 177.961 176.300 0.163 0.000 1.139 232 R CA 1.708 57.864 56.100 0.092 0.000 0.952 232 R CB 0.076 30.325 30.300 -0.085 0.000 0.854 232 R HN 0.465 nan 8.270 nan 0.000 0.436 233 Q N -0.650 119.200 119.800 0.084 0.000 2.123 233 Q HA -0.188 4.154 4.340 0.003 0.000 0.199 233 Q C 1.687 177.758 176.000 0.118 0.000 0.966 233 Q CA 1.635 57.526 55.803 0.148 0.000 0.845 233 Q CB -0.461 28.319 28.738 0.069 0.000 0.907 233 Q HN 0.504 nan 8.270 nan 0.000 0.439 234 Y N 0.017 120.286 120.300 -0.052 0.000 2.181 234 Y HA -0.123 4.428 4.550 0.003 0.000 0.288 234 Y C 1.960 177.675 175.900 -0.308 0.000 1.146 234 Y CA 1.654 59.650 58.100 -0.175 0.000 1.164 234 Y CB -0.653 37.687 38.460 -0.200 0.000 0.982 234 Y HN 0.177 nan 8.280 nan 0.000 0.515 235 A N -0.014 122.687 122.820 -0.198 0.000 1.877 235 A HA -0.184 4.138 4.320 0.003 0.000 0.216 235 A C 2.186 179.639 177.584 -0.218 0.000 1.186 235 A CA 1.770 53.650 52.037 -0.262 0.000 0.620 235 A CB -1.237 17.915 19.000 0.252 0.000 0.822 235 A HN 0.518 nan 8.150 nan 0.000 0.443 236 L N 0.143 121.352 121.223 -0.025 0.000 2.046 236 L HA -0.151 4.190 4.340 0.003 0.000 0.208 236 L C 1.641 178.496 176.870 -0.026 0.000 1.077 236 L CA 2.428 57.267 54.840 -0.002 0.000 0.747 236 L CB -0.662 41.484 42.059 0.145 0.000 0.896 236 L HN 0.356 nan 8.230 nan 0.000 0.432 237 D N -0.881 119.486 120.400 -0.056 0.000 2.117 237 D HA -0.182 4.459 4.640 0.003 0.000 0.197 237 D C 2.228 178.441 176.300 -0.146 0.000 0.987 237 D CA 1.212 55.186 54.000 -0.042 0.000 0.829 237 D CB -0.098 40.644 40.800 -0.097 0.000 0.961 237 D HN 0.294 nan 8.370 nan 0.000 0.460 238 M N 0.426 119.742 119.600 -0.474 0.000 2.117 238 M HA -0.079 4.402 4.480 0.003 0.000 0.262 238 M C 2.433 178.651 176.300 -0.137 0.000 1.065 238 M CA 0.789 55.784 55.300 -0.507 0.000 1.114 238 M CB -0.754 31.090 32.600 -1.260 0.000 1.361 238 M HN 0.055 nan 8.290 nan 0.000 0.408 239 I N -1.013 119.462 120.570 -0.159 0.000 2.208 239 I HA -0.352 3.819 4.170 0.003 0.000 0.245 239 I C 2.511 178.582 176.117 -0.077 0.000 1.097 239 I CA 1.184 62.439 61.300 -0.076 0.000 1.363 239 I CB -0.696 37.216 38.000 -0.147 0.000 1.051 239 I HN 0.338 nan 8.210 nan 0.000 0.413 240 H N -1.064 118.009 119.070 0.005 0.000 2.387 240 H HA -0.231 4.326 4.556 0.003 0.000 0.299 240 H C 1.901 177.260 175.328 0.053 0.000 1.090 240 H CA 1.902 57.959 56.048 0.016 0.000 1.332 240 H CB -0.401 29.366 29.762 0.007 0.000 1.386 240 H HN 0.510 nan 8.280 nan 0.000 0.516 241 W N 1.641 122.955 121.300 0.024 0.000 2.381 241 W HA -0.124 4.537 4.660 0.003 0.000 0.301 241 W C 2.171 178.687 176.519 -0.006 0.000 1.205 241 W CA 0.972 58.311 57.345 -0.009 0.000 1.285 241 W CB -0.563 28.861 29.460 -0.059 0.000 1.133 241 W HN 0.017 nan 8.180 nan 0.000 0.521 242 L N 0.793 122.085 121.223 0.114 0.000 2.046 242 L HA -0.230 4.112 4.340 0.003 0.000 0.208 242 L C 2.490 179.284 176.870 -0.127 0.000 1.077 242 L CA 1.754 56.571 54.840 -0.038 0.000 0.747 242 L CB -1.061 41.077 42.059 0.130 0.000 0.896 242 L HN -0.087 nan 8.230 nan 0.000 0.432 243 K N 0.853 121.216 120.400 -0.062 0.000 2.063 243 K HA -0.259 4.063 4.320 0.003 0.000 0.208 243 K C 1.986 178.527 176.600 -0.098 0.000 1.048 243 K CA 1.726 57.981 56.287 -0.053 0.000 0.928 243 K CB -0.202 32.289 32.500 -0.014 0.000 0.713 243 K HN 0.295 nan 8.250 nan 0.000 0.442 244 E N -0.238 119.872 120.200 -0.150 0.000 2.204 244 E HA -0.155 4.197 4.350 0.003 0.000 0.195 244 E C 0.649 177.086 176.600 -0.272 0.000 0.990 244 E CA 0.886 57.171 56.400 -0.191 0.000 0.821 244 E CB 0.169 29.737 29.700 -0.220 0.000 0.750 244 E HN 0.083 nan 8.360 nan 0.000 0.477 245 K N -0.492 119.667 120.400 -0.402 0.000 2.437 245 K HA 0.106 4.428 4.320 0.003 0.000 0.198 245 K C 0.772 177.250 176.600 -0.204 0.000 1.024 245 K CA 0.673 56.724 56.287 -0.392 0.000 1.148 245 K CB 0.709 32.805 32.500 -0.673 0.000 0.860 245 K HN 0.292 nan 8.250 nan 0.000 0.515 246 G N 1.475 110.194 108.800 -0.136 0.000 2.132 246 G HA2 -0.241 3.721 3.960 0.003 0.000 0.234 246 G HA3 -0.241 3.721 3.960 0.003 0.000 0.234 246 G C -0.081 174.799 174.900 -0.034 0.000 0.989 246 G CA -0.356 44.705 45.100 -0.065 0.000 0.676 246 G HN 0.206 nan 8.290 nan 0.000 0.522 247 I N 0.714 121.258 120.570 -0.043 0.000 2.519 247 I HA 0.422 4.594 4.170 0.003 0.000 0.287 247 I C 1.563 177.687 176.117 0.013 0.000 1.047 247 I CA 0.188 61.484 61.300 -0.008 0.000 1.381 247 I CB 1.813 39.814 38.000 0.002 0.000 1.417 247 I HN 0.411 nan 8.210 nan 0.000 0.540 248 V N 3.662 123.596 119.914 0.032 0.000 3.477 248 V HA 0.487 4.609 4.120 0.003 0.000 0.297 248 V C 0.176 176.296 176.094 0.043 0.000 1.433 248 V CA -0.033 62.313 62.300 0.077 0.000 1.052 248 V CB 0.288 32.210 31.823 0.166 0.000 0.895 248 V HN 0.693 nan 8.190 nan 0.000 0.438 249 M N 1.118 120.675 119.600 -0.072 0.000 2.490 249 M HA 0.568 5.050 4.480 0.003 0.000 0.286 249 M C -2.685 173.562 176.300 -0.088 0.000 1.185 249 M CA -0.300 54.898 55.300 -0.170 0.000 0.912 249 M CB 2.683 34.827 32.600 -0.759 0.000 1.744 249 M HN 0.166 nan 8.290 nan 0.000 0.494 250 I N 2.171 122.749 120.570 0.014 0.000 2.498 250 I HA 0.444 4.616 4.170 0.003 0.000 0.290 250 I C -0.588 175.590 176.117 0.102 0.000 1.032 250 I CA -0.533 60.799 61.300 0.054 0.000 1.073 250 I CB 2.273 40.336 38.000 0.104 0.000 1.251 250 I HN 0.649 nan 8.210 nan 0.000 0.426 251 E N 5.024 125.248 120.200 0.040 0.000 2.187 251 E HA 0.239 4.591 4.350 0.003 0.000 0.268 251 E C -0.688 175.935 176.600 0.038 0.000 0.896 251 E CA -0.771 55.670 56.400 0.069 0.000 0.766 251 E CB 1.286 30.977 29.700 -0.016 0.000 1.142 251 E HN 0.497 nan 8.360 nan 0.000 0.408 252 Q N 3.796 123.680 119.800 0.141 0.000 2.429 252 Q HA -0.163 4.178 4.340 0.003 0.000 0.365 252 Q C -1.930 174.080 176.000 0.018 0.000 1.384 252 Q CA 0.688 56.578 55.803 0.144 0.000 1.089 252 Q CB -0.207 28.558 28.738 0.045 0.000 1.264 252 Q HN 0.494 nan 8.270 nan 0.000 0.342 253 P HA -0.167 nan 4.420 nan 0.000 0.218 253 P C 0.148 177.484 177.300 0.060 0.000 1.149 253 P CA 1.380 64.477 63.100 -0.005 0.000 0.817 253 P CB 0.283 32.144 31.700 0.268 0.000 0.785 254 M N -1.726 117.943 119.600 0.115 0.000 2.727 254 M HA 0.491 4.972 4.480 0.003 0.000 0.300 254 M C -2.741 173.616 176.300 0.095 0.000 1.246 254 M CA -2.937 52.438 55.300 0.124 0.000 0.835 254 M CB 1.887 34.574 32.600 0.146 0.000 1.755 254 M HN -0.445 nan 8.290 nan 0.000 0.473 255 P HA 0.007 nan 4.420 nan 0.000 0.266 255 P C -0.305 177.049 177.300 0.090 0.000 1.195 255 P CA 0.077 63.216 63.100 0.064 0.000 0.768 255 P CB 0.348 32.077 31.700 0.049 0.000 0.838 256 K N 2.068 122.522 120.400 0.090 0.000 2.281 256 K HA -0.198 4.124 4.320 0.003 0.000 0.203 256 K C 0.832 177.486 176.600 0.090 0.000 1.046 256 K CA 1.648 58.002 56.287 0.113 0.000 0.938 256 K CB -0.329 32.220 32.500 0.081 0.000 0.737 256 K HN 0.227 nan 8.250 nan 0.000 0.458 257 E N 1.407 121.645 120.200 0.063 0.000 2.268 257 E HA -0.086 4.266 4.350 0.003 0.000 0.195 257 E C 0.492 177.120 176.600 0.046 0.000 0.995 257 E CA 0.947 57.376 56.400 0.047 0.000 0.836 257 E CB 0.063 29.783 29.700 0.034 0.000 0.763 257 E HN 0.452 nan 8.360 nan 0.000 0.491 258 Q N 0.434 120.266 119.800 0.053 0.000 2.823 258 Q HA 0.145 4.487 4.340 0.003 0.000 0.370 258 Q C 0.768 176.793 176.000 0.041 0.000 1.110 258 Q CA -0.257 55.571 55.803 0.042 0.000 0.990 258 Q CB 0.341 29.105 28.738 0.043 0.000 1.383 258 Q HN 0.145 nan 8.270 nan 0.000 0.430 259 L N 0.656 121.909 121.223 0.050 0.000 2.079 259 L HA -0.214 4.127 4.340 0.003 0.000 0.210 259 L C 1.431 178.304 176.870 0.005 0.000 1.081 259 L CA 1.994 56.858 54.840 0.041 0.000 0.752 259 L CB -0.066 42.036 42.059 0.073 0.000 0.896 259 L HN 0.357 nan 8.230 nan 0.000 0.433 260 D N -0.292 120.120 120.400 0.019 0.000 2.097 260 D HA -0.190 4.452 4.640 0.003 0.000 0.195 260 D C 1.657 177.985 176.300 0.047 0.000 0.989 260 D CA 1.634 55.649 54.000 0.025 0.000 0.827 260 D CB -0.158 40.651 40.800 0.015 0.000 0.966 260 D HN 0.447 nan 8.370 nan 0.000 0.456 261 D N 0.681 121.102 120.400 0.035 0.000 2.117 261 D HA -0.064 4.577 4.640 0.003 0.000 0.198 261 D C 2.379 178.746 176.300 0.112 0.000 0.982 261 D CA 0.295 54.338 54.000 0.071 0.000 0.828 261 D CB -0.214 40.608 40.800 0.036 0.000 0.967 261 D HN 0.289 nan 8.370 nan 0.000 0.464 262 I N 1.392 121.964 120.570 0.003 0.000 2.208 262 I HA -0.267 3.905 4.170 0.003 0.000 0.245 262 I C 2.530 178.545 176.117 -0.170 0.000 1.097 262 I CA 1.057 62.277 61.300 -0.133 0.000 1.363 262 I CB -0.255 37.533 38.000 -0.354 0.000 1.051 262 I HN -0.078 nan 8.210 nan 0.000 0.413 263 A N 0.040 122.790 122.820 -0.116 0.000 1.933 263 A HA -0.273 4.048 4.320 0.003 0.000 0.218 263 A C 2.106 179.692 177.584 0.003 0.000 1.175 263 A CA 1.519 53.504 52.037 -0.085 0.000 0.628 263 A CB -1.175 17.808 19.000 -0.028 0.000 0.814 263 A HN 0.664 nan 8.150 nan 0.000 0.444 264 W N 0.613 121.862 121.300 -0.086 0.000 2.358 264 W HA -0.177 4.485 4.660 0.003 0.000 0.303 264 W C 1.997 178.483 176.519 -0.055 0.000 1.208 264 W CA 2.310 59.623 57.345 -0.054 0.000 1.274 264 W CB -0.279 29.160 29.460 -0.035 0.000 1.138 264 W HN 0.114 nan 8.180 nan 0.000 0.515 265 V N 0.198 120.168 119.914 0.093 0.000 2.270 265 V HA -0.339 3.783 4.120 0.003 0.000 0.245 265 V C 2.239 178.219 176.094 -0.191 0.000 1.043 265 V CA 2.556 64.814 62.300 -0.069 0.000 1.014 265 V CB -1.544 30.323 31.823 0.073 0.000 0.645 265 V HN 0.172 nan 8.190 nan 0.000 0.447 266 T N -0.269 114.187 114.554 -0.163 0.000 2.737 266 T HA -0.299 4.053 4.350 0.003 0.000 0.269 266 T C 1.890 176.486 174.700 -0.173 0.000 1.040 266 T CA 1.769 63.767 62.100 -0.170 0.000 1.142 266 T CB -0.341 68.409 68.868 -0.196 0.000 0.861 266 T HN 0.559 nan 8.240 nan 0.000 0.456 267 Q N 0.464 120.146 119.800 -0.197 0.000 2.226 267 Q HA -0.078 4.263 4.340 0.003 0.000 0.204 267 Q C 2.030 177.896 176.000 -0.223 0.000 0.975 267 Q CA 1.059 56.748 55.803 -0.191 0.000 0.866 267 Q CB -0.073 28.549 28.738 -0.194 0.000 0.915 267 Q HN 0.620 nan 8.270 nan 0.000 0.440 268 Q N -0.622 118.995 119.800 -0.305 0.000 2.217 268 Q HA 0.157 4.499 4.340 0.003 0.000 0.217 268 Q C 0.011 175.888 176.000 -0.204 0.000 0.844 268 Q CA -0.263 55.375 55.803 -0.276 0.000 0.957 268 Q CB 1.126 29.602 28.738 -0.437 0.000 1.127 268 Q HN -0.017 nan 8.270 nan 0.000 0.503 269 S N 2.123 117.698 115.700 -0.207 0.000 2.528 269 S HA 0.139 4.611 4.470 0.003 0.000 0.277 269 S C -1.521 172.994 174.600 -0.142 0.000 1.297 269 S CA -1.330 56.746 58.200 -0.207 0.000 1.052 269 S CB 0.718 63.824 63.200 -0.158 0.000 0.917 269 S HN 0.108 nan 8.310 nan 0.000 0.492 270 P HA 0.207 nan 4.420 nan 0.000 0.245 270 P C -0.345 176.934 177.300 -0.035 0.000 1.206 270 P CA 0.291 63.353 63.100 -0.063 0.000 0.781 270 P CB 0.167 31.847 31.700 -0.034 0.000 0.994 271 L N 1.743 122.937 121.223 -0.048 0.000 2.342 271 L HA 0.492 4.834 4.340 0.003 0.000 0.271 271 L C -2.386 174.492 176.870 0.013 0.000 1.008 271 L CA -2.849 51.993 54.840 0.004 0.000 0.818 271 L CB 2.297 44.359 42.059 0.004 0.000 1.296 271 L HN -0.265 nan 8.230 nan 0.000 0.427 272 P HA 0.076 nan 4.420 nan 0.000 0.271 272 P C -0.952 176.368 177.300 0.033 0.000 1.216 272 P CA -0.122 62.998 63.100 0.033 0.000 0.771 272 P CB 1.279 33.090 31.700 0.185 0.000 0.864 273 V N 4.812 124.688 119.914 -0.064 0.000 2.357 273 V HA 0.342 4.464 4.120 0.003 0.000 0.284 273 V C 0.026 176.154 176.094 0.057 0.000 1.018 273 V CA -0.357 61.981 62.300 0.062 0.000 0.841 273 V CB 0.442 32.288 31.823 0.039 0.000 0.991 273 V HN 0.371 nan 8.190 nan 0.000 0.437 274 F N 2.610 122.662 119.950 0.170 0.000 2.450 274 F HA 0.751 5.280 4.527 0.003 0.000 0.332 274 F C 0.683 176.461 175.800 -0.036 0.000 1.093 274 F CA -0.515 57.539 58.000 0.092 0.000 1.003 274 F CB 1.668 40.665 39.000 -0.005 0.000 1.151 274 F HN 0.541 nan 8.300 nan 0.000 0.474 275 A N 2.023 124.651 122.820 -0.319 0.000 2.309 275 A HA 0.444 4.765 4.320 0.003 0.000 0.298 275 A C -0.105 177.298 177.584 -0.302 0.000 1.165 275 A CA -0.127 51.391 52.037 -0.865 0.000 0.821 275 A CB 0.827 18.853 19.000 -1.623 0.000 1.102 275 A HN 0.807 nan 8.150 nan 0.000 0.500 276 D N 0.425 120.702 120.400 -0.205 0.000 3.045 276 D HA 0.024 4.665 4.640 0.003 0.000 0.196 276 D C 1.200 177.454 176.300 -0.077 0.000 1.520 276 D CA 0.332 54.276 54.000 -0.093 0.000 1.466 276 D CB -0.167 40.610 40.800 -0.039 0.000 1.152 276 D HN 0.383 nan 8.370 nan 0.000 0.254 277 E N 0.358 120.533 120.200 -0.042 0.000 2.265 277 E HA 0.014 4.366 4.350 0.003 0.000 0.196 277 E C 1.775 178.361 176.600 -0.024 0.000 0.996 277 E CA 0.613 57.005 56.400 -0.013 0.000 0.832 277 E CB -0.189 29.515 29.700 0.008 0.000 0.756 277 E HN 0.045 nan 8.360 nan 0.000 0.491 278 S N -0.184 115.477 115.700 -0.064 0.000 2.603 278 S HA 0.098 4.569 4.470 0.003 0.000 0.229 278 S C 0.555 175.106 174.600 -0.082 0.000 0.972 278 S CA 0.228 58.394 58.200 -0.057 0.000 0.935 278 S CB -0.421 62.721 63.200 -0.097 0.000 0.769 278 S HN 0.308 nan 8.310 nan 0.000 0.536 279 L N -2.477 118.689 121.223 -0.094 0.000 2.622 279 L HA 0.520 4.861 4.340 0.003 0.000 0.258 279 L C -0.407 176.426 176.870 -0.060 0.000 0.996 279 L CA -0.835 53.958 54.840 -0.078 0.000 0.858 279 L CB 1.427 43.422 42.059 -0.108 0.000 1.449 279 L HN -0.285 nan 8.230 nan 0.000 0.411 280 Q N 0.433 120.201 119.800 -0.052 0.000 2.599 280 Q HA 0.415 4.756 4.340 0.003 0.000 0.229 280 Q C -0.091 175.875 176.000 -0.056 0.000 0.800 280 Q CA -0.282 55.492 55.803 -0.048 0.000 0.937 280 Q CB 1.442 30.155 28.738 -0.043 0.000 1.285 280 Q HN 0.640 nan 8.270 nan 0.000 0.600 281 R N -0.064 120.401 120.500 -0.058 0.000 2.960 281 R HA 0.283 4.625 4.340 0.003 0.000 0.249 281 R C 0.709 176.968 176.300 -0.068 0.000 1.192 281 R CA -0.596 55.466 56.100 -0.063 0.000 1.035 281 R CB 0.665 30.930 30.300 -0.058 0.000 1.234 281 R HN -0.051 nan 8.270 nan 0.000 0.493 282 L N 1.265 122.444 121.223 -0.072 0.000 2.043 282 L HA -0.105 4.237 4.340 0.003 0.000 0.212 282 L C 1.840 178.673 176.870 -0.062 0.000 1.075 282 L CA 2.420 57.213 54.840 -0.078 0.000 0.752 282 L CB -0.863 41.151 42.059 -0.075 0.000 0.891 282 L HN 0.933 nan 8.230 nan 0.000 0.432 283 G N -1.857 106.914 108.800 -0.048 0.000 2.625 283 G HA2 -0.169 3.793 3.960 0.003 0.000 0.214 283 G HA3 -0.169 3.793 3.960 0.003 0.000 0.214 283 G C 0.946 175.827 174.900 -0.032 0.000 1.132 283 G CA 0.726 45.804 45.100 -0.036 0.000 0.782 283 G HN 0.468 nan 8.290 nan 0.000 0.538 284 D N -0.269 120.107 120.400 -0.040 0.000 2.379 284 D HA 0.063 4.705 4.640 0.003 0.000 0.208 284 D C 2.455 178.732 176.300 -0.039 0.000 1.065 284 D CA -0.028 53.951 54.000 -0.035 0.000 0.848 284 D CB 0.592 41.368 40.800 -0.040 0.000 0.949 284 D HN 0.200 nan 8.370 nan 0.000 0.509 285 V N 1.745 121.628 119.914 -0.050 0.000 2.270 285 V HA -0.200 3.922 4.120 0.003 0.000 0.245 285 V C 2.695 178.771 176.094 -0.029 0.000 1.043 285 V CA 1.857 64.124 62.300 -0.054 0.000 1.014 285 V CB -0.825 30.953 31.823 -0.074 0.000 0.645 285 V HN 0.177 nan 8.190 nan 0.000 0.447 286 A N 0.331 123.135 122.820 -0.025 0.000 1.917 286 A HA -0.221 4.101 4.320 0.003 0.000 0.219 286 A C 2.359 179.947 177.584 0.008 0.000 1.182 286 A CA 2.324 54.354 52.037 -0.012 0.000 0.633 286 A CB -0.882 18.109 19.000 -0.014 0.000 0.819 286 A HN 0.642 nan 8.150 nan 0.000 0.448 287 A N -0.723 122.105 122.820 0.013 0.000 2.125 287 A HA 0.082 4.404 4.320 0.003 0.000 0.219 287 A C 1.890 179.513 177.584 0.064 0.000 1.156 287 A CA 1.296 53.352 52.037 0.032 0.000 0.671 287 A CB -0.494 18.524 19.000 0.030 0.000 0.794 287 A HN 0.513 nan 8.150 nan 0.000 0.459 288 L N -0.973 120.294 121.223 0.074 0.000 2.567 288 L HA 0.089 4.431 4.340 0.003 0.000 0.225 288 L C 1.120 178.073 176.870 0.140 0.000 1.119 288 L CA -0.064 54.872 54.840 0.160 0.000 0.871 288 L CB -0.276 41.862 42.059 0.131 0.000 1.036 288 L HN 0.286 nan 8.230 nan 0.000 0.459 289 K N 1.205 121.646 120.400 0.068 0.000 2.472 289 K HA 0.147 4.469 4.320 0.003 0.000 0.280 289 K C 1.131 177.754 176.600 0.039 0.000 1.028 289 K CA 0.981 57.295 56.287 0.044 0.000 1.045 289 K CB 0.350 32.861 32.500 0.020 0.000 0.902 289 K HN 0.213 nan 8.250 nan 0.000 0.478 290 G N 2.483 111.299 108.800 0.027 0.000 2.241 290 G HA2 -0.339 3.623 3.960 0.003 0.000 0.244 290 G HA3 -0.339 3.623 3.960 0.003 0.000 0.244 290 G C 0.669 175.560 174.900 -0.015 0.000 0.998 290 G CA 0.431 45.534 45.100 0.004 0.000 0.621 290 G HN 0.783 nan 8.290 nan 0.000 0.519 291 A N -1.108 121.714 122.820 0.002 0.000 2.055 291 A HA 0.782 5.104 4.320 0.003 0.000 0.205 291 A C 0.518 177.939 177.584 -0.273 0.000 1.235 291 A CA 0.788 52.761 52.037 -0.107 0.000 0.822 291 A CB 0.347 19.312 19.000 -0.058 0.000 0.903 291 A HN 0.581 nan 8.150 nan 0.000 0.473 292 F N -1.500 118.420 119.950 -0.049 0.000 2.561 292 F HA 0.407 4.935 4.527 0.003 0.000 0.321 292 F C 1.453 177.163 175.800 -0.149 0.000 1.065 292 F CA -0.317 57.628 58.000 -0.091 0.000 0.934 292 F CB 1.991 40.944 39.000 -0.079 0.000 1.215 292 F HN -0.100 nan 8.300 nan 0.000 0.471 293 T N 0.397 114.931 114.554 -0.034 0.000 2.904 293 T HA 0.258 4.610 4.350 0.003 0.000 0.267 293 T C 0.640 175.160 174.700 -0.300 0.000 1.059 293 T CA 1.169 63.154 62.100 -0.192 0.000 1.137 293 T CB -0.103 68.587 68.868 -0.297 0.000 0.879 293 T HN 0.790 nan 8.240 nan 0.000 0.467 294 G N 0.427 108.951 108.800 -0.461 0.000 2.600 294 G HA2 0.623 4.585 3.960 0.003 0.000 0.293 294 G HA3 0.623 4.585 3.960 0.003 0.000 0.293 294 G C -1.791 173.055 174.900 -0.091 0.000 1.408 294 G CA -0.986 43.900 45.100 -0.356 0.000 0.782 294 G HN 0.399 nan 8.290 nan 0.000 0.482 295 I N -1.961 118.695 120.570 0.143 0.000 2.740 295 I HA 0.735 4.907 4.170 0.003 0.000 0.303 295 I C -1.143 175.106 176.117 0.219 0.000 1.044 295 I CA -1.226 60.129 61.300 0.092 0.000 1.064 295 I CB 2.528 40.506 38.000 -0.036 0.000 1.249 295 I HN 0.341 nan 8.210 nan 0.000 0.433 296 N N 4.276 123.029 118.700 0.087 0.000 2.400 296 N HA 0.584 5.326 4.740 0.003 0.000 0.288 296 N C -1.418 174.103 175.510 0.018 0.000 1.024 296 N CA -0.521 52.560 53.050 0.050 0.000 0.894 296 N CB 1.458 39.950 38.487 0.008 0.000 1.173 296 N HN 0.693 nan 8.380 nan 0.000 0.487 297 I N 2.419 123.017 120.570 0.047 0.000 2.404 297 I HA 0.371 4.543 4.170 0.003 0.000 0.293 297 I C -0.118 176.052 176.117 0.088 0.000 0.992 297 I CA -0.675 60.654 61.300 0.047 0.000 1.149 297 I CB 1.561 39.589 38.000 0.046 0.000 1.315 297 I HN 0.239 nan 8.210 nan 0.000 0.446 298 K N 6.004 126.436 120.400 0.054 0.000 2.443 298 K HA 0.445 4.766 4.320 0.003 0.000 0.252 298 K C 0.428 177.052 176.600 0.041 0.000 0.933 298 K CA -0.735 55.585 56.287 0.055 0.000 0.792 298 K CB 2.717 35.232 32.500 0.025 0.000 1.185 298 K HN 0.517 nan 8.250 nan 0.000 0.425 299 L N 1.541 122.800 121.223 0.060 0.000 2.043 299 L HA -0.216 4.126 4.340 0.003 0.000 0.212 299 L C 1.851 178.709 176.870 -0.019 0.000 1.075 299 L CA 1.323 56.181 54.840 0.030 0.000 0.752 299 L CB -0.336 41.744 42.059 0.034 0.000 0.891 299 L HN 0.712 nan 8.230 nan 0.000 0.432 300 M N -0.403 119.180 119.600 -0.027 0.000 2.460 300 M HA -0.132 4.349 4.480 0.003 0.000 0.263 300 M C 1.924 178.184 176.300 -0.067 0.000 1.071 300 M CA 1.522 56.789 55.300 -0.056 0.000 1.096 300 M CB -0.813 31.752 32.600 -0.058 0.000 1.408 300 M HN 0.240 nan 8.290 nan 0.000 0.463 301 K N -0.572 119.799 120.400 -0.048 0.000 2.276 301 K HA 0.025 4.347 4.320 0.003 0.000 0.198 301 K C 1.846 178.410 176.600 -0.061 0.000 1.052 301 K CA 1.061 57.316 56.287 -0.053 0.000 0.984 301 K CB 0.161 32.641 32.500 -0.033 0.000 0.836 301 K HN 0.505 nan 8.250 nan 0.000 0.490 302 C N 0.298 119.565 119.300 -0.055 0.000 2.791 302 C HA 0.217 4.679 4.460 0.003 0.000 0.270 302 C C 1.093 176.040 174.990 -0.070 0.000 1.257 302 C CA 0.176 59.156 59.018 -0.063 0.000 1.699 302 C CB -0.777 26.926 27.740 -0.063 0.000 1.904 302 C HN 0.629 nan 8.230 nan 0.000 0.603 303 T N -3.484 111.023 114.554 -0.078 0.000 5.315 303 T HA 0.126 4.478 4.350 0.003 0.000 0.268 303 T C 1.008 175.670 174.700 -0.063 0.000 2.179 303 T CA 1.237 63.285 62.100 -0.086 0.000 3.728 303 T CB -2.272 66.543 68.868 -0.088 0.000 0.572 303 T HN 2.942 nan 8.240 nan 0.000 1.086 304 G N 0.335 109.103 108.800 -0.053 0.000 2.373 304 G HA2 0.190 4.152 3.960 0.003 0.000 0.634 304 G HA3 0.190 4.152 3.960 0.003 0.000 0.634 304 G C 0.395 175.254 174.900 -0.069 0.000 1.267 304 G CA 0.035 45.104 45.100 -0.053 0.000 1.008 304 G HN 0.646 nan 8.290 nan 0.000 0.497 305 M N -0.416 119.086 119.600 -0.163 0.000 2.117 305 M HA -0.026 4.456 4.480 0.003 0.000 0.262 305 M C 2.631 178.835 176.300 -0.159 0.000 1.065 305 M CA 2.038 57.210 55.300 -0.213 0.000 1.114 305 M CB -0.196 32.011 32.600 -0.656 0.000 1.361 305 M HN 0.590 nan 8.290 nan 0.000 0.408 306 R N 0.543 120.971 120.500 -0.121 0.000 2.073 306 R HA -0.195 4.146 4.340 0.003 0.000 0.234 306 R C 2.066 178.389 176.300 0.038 0.000 1.134 306 R CA 1.959 58.117 56.100 0.096 0.000 0.952 306 R CB -0.128 30.289 30.300 0.195 0.000 0.850 306 R HN 0.390 nan 8.270 nan 0.000 0.433 307 E N -0.359 119.828 120.200 -0.021 0.000 2.150 307 E HA -0.133 4.219 4.350 0.003 0.000 0.193 307 E C 1.721 178.239 176.600 -0.136 0.000 0.985 307 E CA 1.020 57.382 56.400 -0.063 0.000 0.814 307 E CB -0.043 29.620 29.700 -0.061 0.000 0.752 307 E HN 0.459 nan 8.360 nan 0.000 0.466 308 A N 1.392 124.107 122.820 -0.174 0.000 1.883 308 A HA -0.211 4.111 4.320 0.003 0.000 0.217 308 A C 2.091 179.372 177.584 -0.504 0.000 1.186 308 A CA 1.337 53.168 52.037 -0.342 0.000 0.624 308 A CB -1.356 17.413 19.000 -0.385 0.000 0.822 308 A HN 0.731 nan 8.150 nan 0.000 0.444 309 W N 0.758 121.636 121.300 -0.704 0.000 2.363 309 W HA -0.158 4.504 4.660 0.003 0.000 0.296 309 W C 1.839 178.071 176.519 -0.479 0.000 1.212 309 W CA 1.638 58.511 57.345 -0.786 0.000 1.260 309 W CB -0.035 28.919 29.460 -0.843 0.000 1.131 309 W HN 0.331 nan 8.180 nan 0.000 0.530 310 K N -0.102 120.119 120.400 -0.299 0.000 2.148 310 K HA -0.171 4.150 4.320 0.003 0.000 0.204 310 K C 2.082 178.474 176.600 -0.347 0.000 1.050 310 K CA 1.640 57.743 56.287 -0.307 0.000 0.942 310 K CB -0.360 32.053 32.500 -0.146 0.000 0.724 310 K HN 0.215 nan 8.250 nan 0.000 0.446 311 M N 0.237 119.640 119.600 -0.328 0.000 2.175 311 M HA -0.144 4.338 4.480 0.003 0.000 0.264 311 M C 2.121 178.188 176.300 -0.389 0.000 1.063 311 M CA 1.144 56.267 55.300 -0.295 0.000 1.119 311 M CB -0.088 32.369 32.600 -0.238 0.000 1.377 311 M HN -0.072 nan 8.290 nan 0.000 0.415 312 V N -0.037 119.545 119.914 -0.554 0.000 2.295 312 V HA -0.249 3.872 4.120 0.003 0.000 0.246 312 V C 2.309 177.955 176.094 -0.746 0.000 1.049 312 V CA 2.262 64.142 62.300 -0.699 0.000 1.024 312 V CB -1.030 30.298 31.823 -0.825 0.000 0.648 312 V HN 0.486 nan 8.190 nan 0.000 0.447 313 T N 0.521 114.619 114.554 -0.760 0.000 2.708 313 T HA -0.198 4.153 4.350 0.003 0.000 0.266 313 T C 1.888 176.403 174.700 -0.307 0.000 1.037 313 T CA 1.929 63.701 62.100 -0.546 0.000 1.146 313 T CB -0.364 68.168 68.868 -0.560 0.000 0.865 313 T HN 0.290 nan 8.240 nan 0.000 0.435 314 L N 1.510 122.565 121.223 -0.281 0.000 1.994 314 L HA 0.062 4.404 4.340 0.003 0.000 0.208 314 L C 2.637 179.426 176.870 -0.135 0.000 1.071 314 L CA 2.060 56.796 54.840 -0.174 0.000 0.745 314 L CB -1.227 40.739 42.059 -0.155 0.000 0.892 314 L HN 0.223 nan 8.230 nan 0.000 0.431 315 A N -1.261 121.454 122.820 -0.175 0.000 1.883 315 A HA -0.292 4.030 4.320 0.003 0.000 0.217 315 A C 2.219 179.796 177.584 -0.011 0.000 1.186 315 A CA 2.084 54.056 52.037 -0.109 0.000 0.624 315 A CB -1.248 17.662 19.000 -0.150 0.000 0.822 315 A HN 0.740 nan 8.150 nan 0.000 0.444 316 H N -0.994 118.010 119.070 -0.110 0.000 2.353 316 H HA -0.033 4.524 4.556 0.003 0.000 0.300 316 H C 2.492 177.773 175.328 -0.078 0.000 1.090 316 H CA 0.691 56.686 56.048 -0.089 0.000 1.327 316 H CB 0.006 29.697 29.762 -0.119 0.000 1.383 316 H HN 0.574 nan 8.280 nan 0.000 0.508 317 A N 0.886 123.726 122.820 0.033 0.000 1.972 317 A HA -0.104 4.218 4.320 0.003 0.000 0.219 317 A C 2.040 179.620 177.584 -0.007 0.000 1.169 317 A CA 1.026 53.059 52.037 -0.007 0.000 0.635 317 A CB -0.428 18.548 19.000 -0.041 0.000 0.810 317 A HN 0.317 nan 8.150 nan 0.000 0.446 318 L N -1.003 120.217 121.223 -0.006 0.000 2.629 318 L HA 0.217 4.558 4.340 0.003 0.000 0.230 318 L C 1.524 178.397 176.870 0.005 0.000 1.151 318 L CA 0.403 55.240 54.840 -0.006 0.000 0.924 318 L CB -0.314 41.737 42.059 -0.013 0.000 1.137 318 L HN 0.564 nan 8.230 nan 0.000 0.457 319 G N 0.279 109.089 108.800 0.015 0.000 2.153 319 G HA2 -0.305 3.657 3.960 0.003 0.000 0.252 319 G HA3 -0.305 3.657 3.960 0.003 0.000 0.252 319 G C 0.193 175.107 174.900 0.024 0.000 0.994 319 G CA 0.170 45.278 45.100 0.013 0.000 0.698 319 G HN 0.307 nan 8.290 nan 0.000 0.521 320 M N -0.112 119.516 119.600 0.046 0.000 2.478 320 M HA 0.607 5.088 4.480 0.003 0.000 0.327 320 M C 0.834 177.208 176.300 0.123 0.000 1.187 320 M CA -0.910 54.414 55.300 0.041 0.000 1.022 320 M CB 1.069 33.678 32.600 0.015 0.000 1.629 320 M HN -0.011 nan 8.290 nan 0.000 0.461 321 R N 0.737 121.290 120.500 0.087 0.000 2.541 321 R HA 0.745 5.086 4.340 0.003 0.000 0.263 321 R C -0.925 175.578 176.300 0.337 0.000 1.112 321 R CA -0.681 55.563 56.100 0.240 0.000 1.170 321 R CB 0.597 31.034 30.300 0.229 0.000 1.167 321 R HN 0.506 nan 8.270 nan 0.000 0.582 322 V N 1.636 121.828 119.914 0.464 0.000 2.841 322 V HA 0.543 4.664 4.120 0.003 0.000 0.310 322 V C -0.129 176.165 176.094 0.334 0.000 1.090 322 V CA -0.831 61.676 62.300 0.345 0.000 0.930 322 V CB 1.999 33.849 31.823 0.045 0.000 1.014 322 V HN 0.795 nan 8.190 nan 0.000 0.425 323 M N 3.533 123.242 119.600 0.181 0.000 2.631 323 M HA 0.954 5.435 4.480 0.003 0.000 0.288 323 M C -1.932 174.409 176.300 0.069 0.000 1.260 323 M CA -0.864 54.438 55.300 0.003 0.000 0.842 323 M CB 2.445 34.811 32.600 -0.390 0.000 1.743 323 M HN 0.411 nan 8.290 nan 0.000 0.461 324 V N 0.989 120.943 119.914 0.065 0.000 2.735 324 V HA 0.982 5.104 4.120 0.003 0.000 0.310 324 V C -0.427 175.684 176.094 0.028 0.000 1.061 324 V CA 0.129 62.487 62.300 0.096 0.000 0.913 324 V CB 1.993 33.883 31.823 0.112 0.000 1.005 324 V HN 1.128 nan 8.190 nan 0.000 0.428 325 G N 3.337 112.156 108.800 0.033 0.000 3.140 325 G HA2 0.842 4.803 3.960 0.003 0.000 0.271 325 G HA3 0.842 4.803 3.960 0.003 0.000 0.271 325 G C -0.643 174.265 174.900 0.014 0.000 1.370 325 G CA -0.174 44.934 45.100 0.013 0.000 1.014 325 G HN 1.721 nan 8.290 nan 0.000 0.541 326 C N -2.221 117.086 119.300 0.012 0.000 3.306 326 C HA 0.829 5.291 4.460 0.003 0.000 0.335 326 C C -0.548 174.446 174.990 0.007 0.000 1.382 326 C CA -1.123 57.897 59.018 0.003 0.000 1.254 326 C CB 0.811 28.543 27.740 -0.013 0.000 1.555 326 C HN 0.736 nan 8.230 nan 0.000 0.463 327 M N 1.886 121.481 119.600 -0.009 0.000 2.792 327 M HA 0.476 4.958 4.480 0.003 0.000 0.294 327 M C 0.579 176.837 176.300 -0.069 0.000 1.215 327 M CA -0.114 55.178 55.300 -0.015 0.000 0.883 327 M CB 0.991 33.578 32.600 -0.022 0.000 1.620 327 M HN 0.997 nan 8.290 nan 0.000 0.511 328 T N -0.203 114.277 114.554 -0.125 0.000 2.817 328 T HA 0.385 4.737 4.350 0.003 0.000 0.295 328 T C -0.259 174.400 174.700 -0.068 0.000 0.958 328 T CA -0.188 61.812 62.100 -0.165 0.000 1.157 328 T CB -0.022 68.710 68.868 -0.227 0.000 0.898 328 T HN 0.570 nan 8.240 nan 0.000 0.536 329 E N 1.286 121.464 120.200 -0.036 0.000 2.433 329 E HA 0.490 4.842 4.350 0.003 0.000 0.278 329 E C -0.018 176.607 176.600 0.042 0.000 0.976 329 E CA -1.188 55.216 56.400 0.007 0.000 0.793 329 E CB 1.803 31.500 29.700 -0.005 0.000 1.311 329 E HN 0.816 nan 8.360 nan 0.000 0.460 330 T N -1.844 112.761 114.554 0.086 0.000 2.732 330 T HA 0.138 4.489 4.350 0.003 0.000 0.287 330 T C 0.933 175.691 174.700 0.097 0.000 0.993 330 T CA -0.483 61.698 62.100 0.135 0.000 0.966 330 T CB 0.983 69.991 68.868 0.234 0.000 1.047 330 T HN 0.244 nan 8.240 nan 0.000 0.527 331 S N -0.483 115.297 115.700 0.133 0.000 2.547 331 S HA -0.062 4.410 4.470 0.003 0.000 0.235 331 S C 2.071 176.635 174.600 -0.059 0.000 0.980 331 S CA 0.499 58.736 58.200 0.062 0.000 0.941 331 S CB -1.101 62.159 63.200 0.101 0.000 0.763 331 S HN 0.788 nan 8.310 nan 0.000 0.532 332 C N 2.028 121.237 119.300 -0.152 0.000 2.455 332 C HA -0.003 4.459 4.460 0.003 0.000 0.281 332 C C 2.916 177.792 174.990 -0.189 0.000 1.237 332 C CA 1.087 59.858 59.018 -0.410 0.000 1.726 332 C CB -1.379 26.039 27.740 -0.536 0.000 2.068 332 C HN 0.578 nan 8.230 nan 0.000 0.466 333 A N 0.504 123.261 122.820 -0.104 0.000 1.969 333 A HA 0.019 4.341 4.320 0.003 0.000 0.218 333 A C 2.104 179.652 177.584 -0.060 0.000 1.169 333 A CA 1.707 53.703 52.037 -0.069 0.000 0.635 333 A CB -0.568 18.407 19.000 -0.041 0.000 0.810 333 A HN 0.636 nan 8.150 nan 0.000 0.445 334 I N 0.234 120.775 120.570 -0.049 0.000 2.179 334 I HA -0.158 4.014 4.170 0.003 0.000 0.242 334 I C 2.492 178.572 176.117 -0.062 0.000 1.088 334 I CA 1.716 62.990 61.300 -0.045 0.000 1.357 334 I CB -1.506 36.485 38.000 -0.015 0.000 1.051 334 I HN 0.224 nan 8.210 nan 0.000 0.409 335 S N 1.069 116.734 115.700 -0.059 0.000 2.383 335 S HA -0.062 4.410 4.470 0.003 0.000 0.227 335 S C 2.249 176.818 174.600 -0.051 0.000 1.026 335 S CA 1.114 59.284 58.200 -0.050 0.000 0.981 335 S CB -0.258 62.914 63.200 -0.046 0.000 0.818 335 S HN 0.531 nan 8.310 nan 0.000 0.472 336 A N 1.817 124.598 122.820 -0.066 0.000 1.877 336 A HA 0.056 4.377 4.320 0.003 0.000 0.216 336 A C 2.375 179.931 177.584 -0.047 0.000 1.186 336 A CA 1.773 53.780 52.037 -0.050 0.000 0.620 336 A CB -1.152 17.806 19.000 -0.069 0.000 0.822 336 A HN 0.524 nan 8.150 nan 0.000 0.443 337 A N -0.768 121.981 122.820 -0.119 0.000 1.969 337 A HA -0.021 4.301 4.320 0.003 0.000 0.218 337 A C 2.352 179.554 177.584 -0.636 0.000 1.169 337 A CA 1.856 53.681 52.037 -0.354 0.000 0.635 337 A CB -0.770 18.092 19.000 -0.231 0.000 0.810 337 A HN 0.443 nan 8.150 nan 0.000 0.445 338 S N -0.002 115.521 115.700 -0.294 0.000 2.442 338 S HA -0.146 4.325 4.470 0.003 0.000 0.236 338 S C 1.930 176.453 174.600 -0.128 0.000 1.007 338 S CA 1.078 59.147 58.200 -0.218 0.000 0.965 338 S CB -0.252 62.889 63.200 -0.098 0.000 0.773 338 S HN 0.577 nan 8.310 nan 0.000 0.504 339 Q N 0.518 120.312 119.800 -0.011 0.000 2.234 339 Q HA -0.092 4.250 4.340 0.003 0.000 0.206 339 Q C 1.451 177.714 176.000 0.437 0.000 0.980 339 Q CA 1.009 56.967 55.803 0.259 0.000 0.869 339 Q CB -0.354 28.572 28.738 0.313 0.000 0.912 339 Q HN 0.883 nan 8.270 nan 0.000 0.436 340 F N -1.383 118.755 119.950 0.313 0.000 2.653 340 F HA 0.323 4.852 4.527 0.003 0.000 0.304 340 F C 1.662 177.557 175.800 0.158 0.000 1.092 340 F CA 0.146 58.237 58.000 0.152 0.000 1.279 340 F CB -0.550 38.387 39.000 -0.105 0.000 1.044 340 F HN -0.106 nan 8.300 nan 0.000 0.564 341 S N 0.262 115.931 115.700 -0.051 0.000 2.442 341 S HA -0.038 4.434 4.470 0.003 0.000 0.236 341 S C -0.796 173.863 174.600 0.099 0.000 1.007 341 S CA 0.566 58.759 58.200 -0.011 0.000 0.965 341 S CB -1.660 61.479 63.200 -0.102 0.000 0.773 341 S HN 0.276 nan 8.310 nan 0.000 0.504 342 P HA 0.158 nan 4.420 nan 0.000 0.228 342 P C 0.985 178.396 177.300 0.186 0.000 1.151 342 P CA 1.315 64.489 63.100 0.122 0.000 0.770 342 P CB -0.185 31.588 31.700 0.122 0.000 0.786 343 A N -1.168 121.824 122.820 0.288 0.000 2.308 343 A HA 0.224 4.546 4.320 0.003 0.000 0.217 343 A C 0.841 178.614 177.584 0.316 0.000 1.216 343 A CA 0.033 52.277 52.037 0.345 0.000 0.864 343 A CB -0.495 18.798 19.000 0.489 0.000 0.902 343 A HN 0.138 nan 8.150 nan 0.000 0.499 344 V N -3.438 116.616 119.914 0.233 0.000 2.966 344 V HA 0.550 4.672 4.120 0.003 0.000 0.317 344 V C 0.273 176.421 176.094 0.091 0.000 1.070 344 V CA -0.433 61.981 62.300 0.191 0.000 1.008 344 V CB 1.457 33.382 31.823 0.169 0.000 1.070 344 V HN 0.120 nan 8.190 nan 0.000 0.457 345 D N 0.685 121.133 120.400 0.080 0.000 2.216 345 D HA 0.260 4.901 4.640 0.003 0.000 0.208 345 D C -0.175 175.815 176.300 -0.516 0.000 0.960 345 D CA 1.477 55.398 54.000 -0.132 0.000 0.861 345 D CB 0.093 40.944 40.800 0.084 0.000 0.985 345 D HN 0.541 nan 8.370 nan 0.000 0.493 346 F N -0.549 119.358 119.950 -0.072 0.000 2.599 346 F HA 0.677 5.206 4.527 0.003 0.000 0.311 346 F C -0.609 175.125 175.800 -0.111 0.000 1.076 346 F CA -1.321 56.601 58.000 -0.129 0.000 0.937 346 F CB 2.047 40.871 39.000 -0.293 0.000 1.282 346 F HN -0.290 nan 8.300 nan 0.000 0.460 347 A N 1.294 124.185 122.820 0.118 0.000 2.459 347 A HA 0.578 4.899 4.320 0.003 0.000 0.296 347 A C -1.981 175.633 177.584 0.050 0.000 1.039 347 A CA -0.560 51.508 52.037 0.051 0.000 0.698 347 A CB 1.493 20.505 19.000 0.020 0.000 1.261 347 A HN 0.671 nan 8.150 nan 0.000 0.405 348 D N 2.364 122.776 120.400 0.020 0.000 2.458 348 D HA 0.509 5.151 4.640 0.003 0.000 0.258 348 D C -0.835 175.473 176.300 0.013 0.000 1.134 348 D CA 0.116 54.126 54.000 0.016 0.000 0.915 348 D CB 0.256 41.053 40.800 -0.004 0.000 1.028 348 D HN 0.333 nan 8.370 nan 0.000 0.508 349 L N 3.383 124.624 121.223 0.029 0.000 2.839 349 L HA 0.315 4.657 4.340 0.003 0.000 0.259 349 L C 0.040 176.945 176.870 0.057 0.000 1.369 349 L CA -0.231 54.620 54.840 0.018 0.000 0.845 349 L CB 0.687 42.740 42.059 -0.010 0.000 1.181 349 L HN 0.282 nan 8.230 nan 0.000 0.529 350 D N -1.508 118.933 120.400 0.067 0.000 2.479 350 D HA 0.048 4.689 4.640 0.003 0.000 0.218 350 D C 1.505 177.845 176.300 0.067 0.000 1.177 350 D CA 0.135 54.210 54.000 0.126 0.000 0.830 350 D CB 0.494 41.416 40.800 0.203 0.000 1.014 350 D HN 0.225 nan 8.370 nan 0.000 0.503 351 G N 2.497 111.300 108.800 0.005 0.000 2.469 351 G HA2 -0.373 3.589 3.960 0.003 0.000 0.219 351 G HA3 -0.373 3.589 3.960 0.003 0.000 0.219 351 G C 1.466 176.352 174.900 -0.024 0.000 1.150 351 G CA 1.249 46.321 45.100 -0.047 0.000 0.763 351 G HN 0.486 nan 8.290 nan 0.000 0.561 352 N N 1.015 119.730 118.700 0.024 0.000 2.396 352 N HA -0.027 4.714 4.740 0.003 0.000 0.180 352 N C 2.132 177.680 175.510 0.064 0.000 1.028 352 N CA 0.710 53.786 53.050 0.044 0.000 0.893 352 N CB -0.514 38.009 38.487 0.059 0.000 0.967 352 N HN 0.393 nan 8.380 nan 0.000 0.440 353 L N -0.204 121.081 121.223 0.103 0.000 2.275 353 L HA -0.024 4.318 4.340 0.003 0.000 0.215 353 L C 1.479 178.440 176.870 0.152 0.000 1.119 353 L CA 0.549 55.486 54.840 0.161 0.000 0.790 353 L CB -0.283 41.950 42.059 0.289 0.000 0.919 353 L HN 0.065 nan 8.230 nan 0.000 0.443 354 L N -0.275 120.989 121.223 0.069 0.000 2.591 354 L HA 0.164 4.506 4.340 0.003 0.000 0.228 354 L C 0.713 177.569 176.870 -0.023 0.000 1.133 354 L CA 0.605 55.450 54.840 0.008 0.000 0.880 354 L CB -0.207 41.758 42.059 -0.158 0.000 1.033 354 L HN 0.192 nan 8.230 nan 0.000 0.450 355 I N -4.315 116.252 120.570 -0.004 0.000 2.607 355 I HA 0.424 4.596 4.170 0.003 0.000 0.305 355 I C 0.998 177.121 176.117 0.009 0.000 0.995 355 I CA -0.331 60.964 61.300 -0.007 0.000 1.148 355 I CB 1.883 39.890 38.000 0.010 0.000 1.323 355 I HN -0.026 nan 8.210 nan 0.000 0.461 356 S N 1.167 116.864 115.700 -0.005 0.000 2.540 356 S HA 0.107 4.579 4.470 0.003 0.000 0.218 356 S C 0.472 175.083 174.600 0.018 0.000 0.977 356 S CA -0.161 58.038 58.200 -0.002 0.000 0.918 356 S CB -0.572 62.611 63.200 -0.029 0.000 0.806 356 S HN 0.868 nan 8.310 nan 0.000 0.496 357 N N 1.091 119.817 118.700 0.042 0.000 2.599 357 N HA 0.182 4.924 4.740 0.003 0.000 0.309 357 N C -1.233 174.385 175.510 0.180 0.000 1.743 357 N CA -0.390 52.715 53.050 0.093 0.000 0.918 357 N CB 0.023 38.544 38.487 0.056 0.000 1.339 357 N HN 0.083 nan 8.380 nan 0.000 0.493 358 D N 1.032 121.498 120.400 0.110 0.000 2.443 358 D HA 0.101 4.742 4.640 0.003 0.000 0.239 358 D C 0.681 176.990 176.300 0.014 0.000 1.136 358 D CA 0.118 54.178 54.000 0.101 0.000 0.879 358 D CB 1.158 42.004 40.800 0.077 0.000 1.195 358 D HN 0.286 nan 8.370 nan 0.000 0.443 359 R N 1.814 122.249 120.500 -0.110 0.000 2.365 359 R HA 0.190 4.532 4.340 0.003 0.000 0.223 359 R C -0.268 175.574 176.300 -0.764 0.000 0.899 359 R CA -0.091 55.718 56.100 -0.486 0.000 1.059 359 R CB 0.535 30.326 30.300 -0.847 0.000 1.086 359 R HN 0.275 nan 8.270 nan 0.000 0.522 360 F N 0.226 120.113 119.950 -0.105 0.000 2.603 360 F HA 0.384 4.913 4.527 0.003 0.000 0.317 360 F C -0.193 175.570 175.800 -0.062 0.000 1.066 360 F CA -1.185 56.747 58.000 -0.114 0.000 0.941 360 F CB 1.673 40.592 39.000 -0.136 0.000 1.291 360 F HN -0.385 nan 8.300 nan 0.000 0.472 361 K N 1.040 121.534 120.400 0.156 0.000 2.367 361 K HA 0.707 5.029 4.320 0.003 0.000 0.263 361 K C -0.302 176.350 176.600 0.086 0.000 1.000 361 K CA -0.236 56.102 56.287 0.086 0.000 0.891 361 K CB 0.948 33.476 32.500 0.047 0.000 1.117 361 K HN 0.875 nan 8.250 nan 0.000 0.443 362 G N 2.031 110.869 108.800 0.063 0.000 3.340 362 G HA2 0.292 4.254 3.960 0.003 0.000 0.176 362 G HA3 0.292 4.254 3.960 0.003 0.000 0.176 362 G C -0.360 174.555 174.900 0.024 0.000 1.103 362 G CA -0.185 44.937 45.100 0.036 0.000 0.779 362 G HN 0.512 nan 8.290 nan 0.000 0.673 363 V N -0.582 119.340 119.914 0.012 0.000 2.901 363 V HA 0.454 4.576 4.120 0.003 0.000 0.307 363 V C -0.446 175.653 176.094 0.008 0.000 1.084 363 V CA -0.175 62.127 62.300 0.004 0.000 1.184 363 V CB 0.633 32.452 31.823 -0.008 0.000 0.941 363 V HN 0.631 nan 8.190 nan 0.000 0.493 364 E N 2.322 122.521 120.200 -0.002 0.000 2.336 364 E HA 0.606 4.957 4.350 0.003 0.000 0.267 364 E C -1.490 175.101 176.600 -0.016 0.000 0.906 364 E CA -1.059 55.337 56.400 -0.005 0.000 0.781 364 E CB 2.583 32.274 29.700 -0.014 0.000 1.261 364 E HN 0.576 nan 8.360 nan 0.000 0.436 365 V N 1.932 121.830 119.914 -0.027 0.000 2.364 365 V HA 0.230 4.351 4.120 0.003 0.000 0.272 365 V C -0.353 175.679 176.094 -0.103 0.000 1.036 365 V CA -0.532 61.736 62.300 -0.053 0.000 0.880 365 V CB 1.097 32.882 31.823 -0.063 0.000 0.991 365 V HN 0.357 nan 8.190 nan 0.000 0.460 366 V N 5.238 125.099 119.914 -0.088 0.000 2.483 366 V HA 0.487 4.608 4.120 0.003 0.000 0.297 366 V C 0.356 176.394 176.094 -0.094 0.000 1.027 366 V CA -0.860 61.385 62.300 -0.092 0.000 0.855 366 V CB 1.478 33.263 31.823 -0.063 0.000 0.995 366 V HN 0.953 nan 8.190 nan 0.000 0.424 367 N N 3.767 122.397 118.700 -0.116 0.000 2.725 367 N HA -0.221 4.521 4.740 0.003 0.000 0.249 367 N C 1.231 176.682 175.510 -0.099 0.000 1.103 367 N CA 1.430 54.420 53.050 -0.100 0.000 0.707 367 N CB -0.990 37.459 38.487 -0.063 0.000 1.043 367 N HN 1.603 nan 8.380 nan 0.000 0.553 368 G N -0.700 108.004 108.800 -0.160 0.000 2.189 368 G HA2 -0.377 3.584 3.960 0.003 0.000 0.267 368 G HA3 -0.377 3.584 3.960 0.003 0.000 0.267 368 G C 0.044 174.944 174.900 -0.000 0.000 0.975 368 G CA 1.071 46.104 45.100 -0.111 0.000 0.644 368 G HN 0.632 nan 8.290 nan 0.000 0.537 369 K N 0.533 120.917 120.400 -0.027 0.000 2.159 369 K HA 0.588 4.909 4.320 0.003 0.000 0.266 369 K C 0.737 177.330 176.600 -0.011 0.000 0.975 369 K CA -1.157 55.125 56.287 -0.008 0.000 0.865 369 K CB 0.447 32.932 32.500 -0.025 0.000 1.087 369 K HN -0.010 nan 8.250 nan 0.000 0.446 370 I N 3.602 124.173 120.570 0.001 0.000 2.668 370 I HA -0.009 4.162 4.170 0.003 0.000 0.285 370 I C -0.035 176.060 176.117 -0.037 0.000 1.168 370 I CA 0.707 62.001 61.300 -0.009 0.000 1.424 370 I CB 0.686 38.677 38.000 -0.015 0.000 1.377 370 I HN 0.627 nan 8.210 nan 0.000 0.560 371 T N 7.933 122.465 114.554 -0.038 0.000 2.833 371 T HA 0.486 4.837 4.350 0.003 0.000 0.297 371 T C 0.078 174.747 174.700 -0.052 0.000 1.015 371 T CA -0.547 61.521 62.100 -0.054 0.000 0.963 371 T CB 1.057 69.898 68.868 -0.045 0.000 0.955 371 T HN 0.236 nan 8.240 nan 0.000 0.449 372 L N 4.409 125.579 121.223 -0.088 0.000 2.349 372 L HA 0.397 4.739 4.340 0.003 0.000 0.275 372 L C 0.916 177.769 176.870 -0.028 0.000 1.115 372 L CA -0.789 54.009 54.840 -0.069 0.000 0.820 372 L CB 0.521 42.472 42.059 -0.179 0.000 1.135 372 L HN 0.681 nan 8.230 nan 0.000 0.445 373 N N 0.325 119.043 118.700 0.031 0.000 2.476 373 N HA 0.147 4.888 4.740 0.003 0.000 0.287 373 N C -0.299 175.280 175.510 0.114 0.000 1.262 373 N CA -0.651 52.428 53.050 0.049 0.000 0.980 373 N CB 0.514 39.025 38.487 0.041 0.000 1.163 373 N HN 0.355 nan 8.380 nan 0.000 0.592 374 D N -0.959 119.499 120.400 0.097 0.000 2.368 374 D HA 0.203 4.844 4.640 0.003 0.000 0.218 374 D C -0.196 176.139 176.300 0.059 0.000 1.112 374 D CA -0.096 53.971 54.000 0.113 0.000 0.834 374 D CB -0.199 40.651 40.800 0.082 0.000 0.953 374 D HN 0.365 nan 8.370 nan 0.000 0.505 375 L N 2.704 123.961 121.223 0.056 0.000 2.456 375 L HA 0.151 4.493 4.340 0.003 0.000 0.272 375 L C -1.669 175.208 176.870 0.011 0.000 1.189 375 L CA -1.228 53.633 54.840 0.035 0.000 0.846 375 L CB 0.270 42.357 42.059 0.047 0.000 1.111 375 L HN -0.149 nan 8.230 nan 0.000 0.475 376 P HA 0.121 nan 4.420 nan 0.000 0.274 376 P C 0.456 177.740 177.300 -0.026 0.000 1.260 376 P CA 0.450 63.511 63.100 -0.065 0.000 0.793 376 P CB 0.823 32.484 31.700 -0.066 0.000 1.048 377 G N 1.415 110.183 108.800 -0.054 0.000 2.561 377 G HA2 -0.325 3.636 3.960 0.003 0.000 0.289 377 G HA3 -0.325 3.636 3.960 0.003 0.000 0.289 377 G C 0.895 175.903 174.900 0.180 0.000 1.169 377 G CA 0.448 45.607 45.100 0.099 0.000 0.980 377 G HN 0.682 nan 8.290 nan 0.000 0.550 378 I N -0.242 120.399 120.570 0.117 0.000 3.684 378 I HA 0.500 4.672 4.170 0.003 0.000 0.304 378 I C 1.562 177.701 176.117 0.037 0.000 1.278 378 I CA 0.992 62.331 61.300 0.064 0.000 1.272 378 I CB -0.255 37.736 38.000 -0.015 0.000 1.029 378 I HN 2.285 nan 8.210 nan 0.000 0.458 379 G N 2.295 111.122 108.800 0.045 0.000 2.212 379 G HA2 -0.157 3.805 3.960 0.003 0.000 0.255 379 G HA3 -0.157 3.805 3.960 0.003 0.000 0.255 379 G C -0.039 174.877 174.900 0.025 0.000 1.062 379 G CA 0.158 45.286 45.100 0.046 0.000 0.815 379 G HN 0.880 nan 8.290 nan 0.000 0.497 380 V N -3.090 116.833 119.914 0.014 0.000 3.001 380 V HA 0.937 5.059 4.120 0.003 0.000 0.314 380 V C 0.014 176.163 176.094 0.091 0.000 1.099 380 V CA -1.137 61.174 62.300 0.018 0.000 0.989 380 V CB 2.344 34.084 31.823 -0.138 0.000 1.040 380 V HN 0.783 nan 8.190 nan 0.000 0.434 381 M N 2.893 122.574 119.600 0.134 0.000 2.321 381 M HA 0.540 5.022 4.480 0.003 0.000 0.315 381 M C -0.362 176.029 176.300 0.152 0.000 1.052 381 M CA -0.585 54.791 55.300 0.127 0.000 0.936 381 M CB 1.788 34.433 32.600 0.074 0.000 1.639 381 M HN 1.021 nan 8.290 nan 0.000 0.433 382 K N 0.000 120.435 120.400 0.058 0.000 2.780 382 K HA 0.000 4.322 4.320 0.003 0.000 0.191 382 K CA 0.000 56.147 56.287 -0.233 0.000 0.838 382 K CB 0.000 32.269 32.500 -0.385 0.000 1.064 382 K HN 0.000 nan 8.250 nan 0.000 0.543