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 3i73_1_A DATA FIRST_RESID 63 DATA SEQUENCE EPVVGTGASL SVELGPRLLT SIYDGIQRPL EVIREKTGDF IARGVTAPAL DATA SEQUENCE PRDKKWHFIP KAKVGDKVVG GDIIGEVPET SIIVHKIMVP PGIEGEIVEI DATA SEQUENCE AEEGDYTIEE VIAKVKTPSG EIKELKMYQR WPVRVKRPYK EKLPPEVPLI DATA SEQUENCE TGQRVIDTFF PQAKGGTAAI PGPFGSGKTV TQHQLAKWSD AQVVIYIGCG DATA SEQUENCE ERGNEMTDVL EEFPKLKDPK TGKPLMERTV LIANTSNMPV AAREASIYTG DATA SEQUENCE ITIAEYFRDM GYDVALMADS TSRWAEAXXX XXXXXXXXXX XEGYPAYLAS DATA SEQUENCE KLAEFYERAG RVVTLGSDYR VGSVSVIGAV SPPGGDFSEP VVQNTLRVVK DATA SEQUENCE VFWALDADLA RRRHFPAINW LTSYSLYVDA VKDWWHKNID PEWKAMRDKA DATA SEQUENCE MALLQKESEL QEIVRIVGPD ALPERERAIL LVARMLREDY LQQDAFDEVD DATA SEQUENCE TYCPPEKQVT MMRVLLNFYD KTMEAINRGV PLEEIAKLPV REEIGRMKFE DATA SEQUENCE RDVSKIRSLI DKTNEQFEEL FKKYGA 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 63 E HA 0.000 nan 4.350 nan 0.000 0.291 63 E C 0.000 176.592 176.600 -0.013 0.000 1.382 63 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 63 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 64 P HA 0.611 nan 4.420 nan 0.000 0.281 64 P C -0.888 176.405 177.300 -0.012 0.000 1.281 64 P CA -0.549 62.545 63.100 -0.010 0.000 0.811 64 P CB 1.658 33.353 31.700 -0.009 0.000 1.154 65 V N -1.340 118.570 119.914 -0.008 0.000 2.890 65 V HA 0.182 4.306 4.120 0.007 0.000 0.270 65 V C -1.073 175.023 176.094 0.003 0.000 1.889 65 V CA -0.832 61.464 62.300 -0.007 0.000 0.897 65 V CB 1.270 33.084 31.823 -0.015 0.000 1.373 65 V HN 0.547 nan 8.190 nan 0.000 0.417 66 V N 2.113 122.031 119.914 0.006 0.000 2.953 66 V HA 1.065 5.189 4.120 0.007 0.000 0.304 66 V C 0.837 176.946 176.094 0.024 0.000 1.073 66 V CA 1.271 63.585 62.300 0.024 0.000 1.064 66 V CB 0.767 32.602 31.823 0.019 0.000 1.047 66 V HN 2.860 nan 8.190 nan 0.000 0.478 67 G N 3.023 111.852 108.800 0.049 0.000 2.348 67 G HA2 -0.050 3.914 3.960 0.007 0.000 0.199 67 G HA3 -0.050 3.914 3.960 0.007 0.000 0.199 67 G C 0.041 174.957 174.900 0.027 0.000 1.235 67 G CA -0.146 44.972 45.100 0.029 0.000 1.264 67 G HN 1.448 nan 8.290 nan 0.000 0.543 68 T N 1.376 115.923 114.554 -0.011 0.000 3.326 68 T HA 0.583 4.937 4.350 0.007 0.000 0.274 68 T C 1.109 175.790 174.700 -0.033 0.000 1.608 68 T CA 1.195 63.274 62.100 -0.034 0.000 1.433 68 T CB 0.051 68.882 68.868 -0.062 0.000 1.034 68 T HN 2.326 nan 8.240 nan 0.000 0.694 69 G N 0.958 109.756 108.800 -0.003 0.000 3.033 69 G HA2 0.220 4.184 3.960 0.007 0.000 0.196 69 G HA3 0.220 4.184 3.960 0.007 0.000 0.196 69 G C 0.382 175.279 174.900 -0.006 0.000 1.078 69 G CA -0.051 45.046 45.100 -0.005 0.000 0.805 69 G HN 1.551 nan 8.290 nan 0.000 0.472 70 A N -0.554 122.254 122.820 -0.021 0.000 2.753 70 A HA 0.441 4.765 4.320 0.007 0.000 0.285 70 A C 1.669 179.230 177.584 -0.038 0.000 1.405 70 A CA 1.688 53.709 52.037 -0.027 0.000 0.727 70 A CB -2.019 16.973 19.000 -0.014 0.000 1.101 70 A HN 2.630 nan 8.150 nan 0.000 0.412 71 S N -2.408 113.256 115.700 -0.060 0.000 3.749 71 S HA -0.213 4.261 4.470 0.007 0.000 0.348 71 S C 0.043 174.608 174.600 -0.058 0.000 1.045 71 S CA 1.001 59.157 58.200 -0.074 0.000 1.051 71 S CB -2.346 60.814 63.200 -0.067 0.000 0.898 71 S HN 2.174 nan 8.310 nan 0.000 0.472 72 L N 2.262 123.452 121.223 -0.055 0.000 2.600 72 L HA 0.398 4.742 4.340 0.007 0.000 0.278 72 L C 0.661 177.508 176.870 -0.039 0.000 1.139 72 L CA 0.954 55.770 54.840 -0.039 0.000 0.933 72 L CB 0.056 42.093 42.059 -0.038 0.000 1.266 72 L HN 0.791 nan 8.230 nan 0.000 0.471 73 S N 3.725 119.409 115.700 -0.027 0.000 2.794 73 S HA 0.796 5.270 4.470 0.007 0.000 0.299 73 S C -0.976 173.623 174.600 -0.001 0.000 1.179 73 S CA -0.745 57.445 58.200 -0.016 0.000 0.838 73 S CB 2.225 65.400 63.200 -0.042 0.000 1.206 73 S HN 0.232 nan 8.310 nan 0.000 0.523 74 V N 0.785 120.710 119.914 0.019 0.000 3.049 74 V HA 0.555 4.679 4.120 0.007 0.000 0.309 74 V C -1.146 174.947 176.094 -0.003 0.000 1.148 74 V CA -0.770 61.521 62.300 -0.016 0.000 0.990 74 V CB 2.107 33.921 31.823 -0.014 0.000 1.039 74 V HN 0.996 nan 8.190 nan 0.000 0.430 75 E N 3.213 123.388 120.200 -0.042 0.000 2.214 75 E HA 0.722 5.076 4.350 0.007 0.000 0.274 75 E C -1.507 175.030 176.600 -0.105 0.000 0.977 75 E CA -0.669 55.731 56.400 -0.001 0.000 0.827 75 E CB 2.248 31.942 29.700 -0.011 0.000 1.130 75 E HN 0.401 nan 8.360 nan 0.000 0.394 76 L N 1.722 122.855 121.223 -0.150 0.000 2.457 76 L HA 0.691 5.035 4.340 0.007 0.000 0.266 76 L C -0.046 176.654 176.870 -0.284 0.000 0.979 76 L CA -0.550 53.973 54.840 -0.528 0.000 0.857 76 L CB 1.733 43.007 42.059 -1.309 0.000 1.213 76 L HN 0.747 nan 8.230 nan 0.000 0.418 77 G N 2.560 111.317 108.800 -0.072 0.000 2.430 77 G HA2 0.444 4.408 3.960 0.007 0.000 0.300 77 G HA3 0.444 4.408 3.960 0.007 0.000 0.300 77 G C -3.325 171.312 174.900 -0.438 0.000 1.330 77 G CA -0.972 44.073 45.100 -0.092 0.000 0.813 77 G HN 0.144 nan 8.290 nan 0.000 0.487 78 P HA 0.176 nan 4.420 nan 0.000 0.261 78 P C 0.410 177.376 177.300 -0.556 0.000 1.173 78 P CA 0.479 62.869 63.100 -1.183 0.000 0.760 78 P CB 0.449 30.863 31.700 -2.143 0.000 0.783 79 R N 1.069 121.450 120.500 -0.198 0.000 3.643 79 R HA -0.112 4.232 4.340 0.007 0.000 0.466 79 R C 0.989 177.420 176.300 0.219 0.000 0.985 79 R CA 0.485 56.703 56.100 0.197 0.000 1.148 79 R CB -2.180 28.363 30.300 0.404 0.000 1.841 79 R HN 0.425 nan 8.270 nan 0.000 0.510 80 L N 0.354 121.736 121.223 0.265 0.000 2.072 80 L HA 0.022 4.366 4.340 0.007 0.000 0.205 80 L C 1.314 178.378 176.870 0.325 0.000 1.079 80 L CA 1.140 56.221 54.840 0.403 0.000 0.752 80 L CB -0.077 42.283 42.059 0.502 0.000 0.906 80 L HN 0.027 nan 8.230 nan 0.000 0.436 81 L N 0.454 121.852 121.223 0.292 0.000 2.456 81 L HA 0.008 4.352 4.340 0.007 0.000 0.272 81 L C 1.425 178.358 176.870 0.105 0.000 1.189 81 L CA 0.709 55.646 54.840 0.162 0.000 0.846 81 L CB 0.440 42.578 42.059 0.132 0.000 1.111 81 L HN 0.456 nan 8.230 nan 0.000 0.475 82 T N -1.554 113.026 114.554 0.044 0.000 7.013 82 T HA -0.218 4.136 4.350 0.007 0.000 0.288 82 T C 0.452 175.120 174.700 -0.053 0.000 2.146 82 T CA 0.943 63.048 62.100 0.008 0.000 3.498 82 T CB -1.698 67.187 68.868 0.029 0.000 1.517 82 T HN 0.518 nan 8.240 nan 0.000 1.113 83 S N 1.290 116.928 115.700 -0.104 0.000 2.601 83 S HA 0.713 5.187 4.470 0.007 0.000 0.271 83 S C 0.472 174.844 174.600 -0.380 0.000 1.305 83 S CA -0.645 57.351 58.200 -0.340 0.000 1.022 83 S CB 0.747 63.534 63.200 -0.687 0.000 0.940 83 S HN 0.509 nan 8.310 nan 0.000 0.525 84 I N 2.374 122.692 120.570 -0.421 0.000 2.404 84 I HA 0.490 4.664 4.170 0.007 0.000 0.293 84 I C -1.131 174.803 176.117 -0.305 0.000 0.992 84 I CA -0.570 60.569 61.300 -0.269 0.000 1.149 84 I CB 1.143 39.050 38.000 -0.153 0.000 1.315 84 I HN 0.534 nan 8.210 nan 0.000 0.446 85 Y N 3.019 123.330 120.300 0.018 0.000 2.669 85 Y HA 0.387 4.941 4.550 0.007 0.000 0.335 85 Y C -0.201 175.711 175.900 0.019 0.000 1.116 85 Y CA -1.129 56.986 58.100 0.025 0.000 1.081 85 Y CB 1.207 39.691 38.460 0.041 0.000 1.297 85 Y HN 0.580 nan 8.280 nan 0.000 0.484 86 D N -1.031 119.503 120.400 0.223 0.000 2.592 86 D HA 0.236 4.880 4.640 0.007 0.000 0.259 86 D C 1.283 177.630 176.300 0.079 0.000 1.144 86 D CA -0.249 53.818 54.000 0.112 0.000 1.080 86 D CB 1.125 41.971 40.800 0.076 0.000 1.225 86 D HN 0.671 nan 8.370 nan 0.000 0.619 87 G N -0.290 108.537 108.800 0.045 0.000 2.581 87 G HA2 -0.178 3.786 3.960 0.007 0.000 0.223 87 G HA3 -0.178 3.786 3.960 0.007 0.000 0.223 87 G C 1.394 176.309 174.900 0.025 0.000 1.094 87 G CA 1.445 46.562 45.100 0.029 0.000 0.736 87 G HN 0.687 nan 8.290 nan 0.000 0.588 88 I N -5.473 115.106 120.570 0.014 0.000 3.171 88 I HA 0.451 4.625 4.170 0.007 0.000 0.329 88 I C 0.406 176.495 176.117 -0.045 0.000 1.522 88 I CA -0.434 60.861 61.300 -0.007 0.000 0.948 88 I CB 0.475 38.476 38.000 0.003 0.000 1.527 88 I HN 0.041 nan 8.210 nan 0.000 0.547 89 Q N 1.598 121.344 119.800 -0.090 0.000 2.502 89 Q HA -0.157 4.187 4.340 0.007 0.000 0.273 89 Q C -0.626 175.351 176.000 -0.039 0.000 1.127 89 Q CA 0.676 56.313 55.803 -0.276 0.000 0.952 89 Q CB -0.558 27.921 28.738 -0.431 0.000 1.333 89 Q HN 0.741 nan 8.270 nan 0.000 0.494 90 R N 0.702 121.265 120.500 0.104 0.000 2.368 90 R HA 0.445 4.789 4.340 0.007 0.000 0.302 90 R C -2.286 174.164 176.300 0.249 0.000 1.002 90 R CA -1.714 54.479 56.100 0.154 0.000 0.929 90 R CB 0.857 31.206 30.300 0.082 0.000 1.073 90 R HN 0.030 nan 8.270 nan 0.000 0.464 91 P HA -0.017 nan 4.420 nan 0.000 0.271 91 P C -0.359 176.971 177.300 0.049 0.000 1.244 91 P CA -0.396 62.764 63.100 0.101 0.000 0.793 91 P CB 0.375 32.107 31.700 0.054 0.000 0.984 92 L N -0.172 121.049 121.223 -0.003 0.000 4.983 92 L HA -0.252 4.092 4.340 0.007 0.000 0.389 92 L C 0.698 177.575 176.870 0.012 0.000 1.252 92 L CA 0.472 55.308 54.840 -0.006 0.000 0.889 92 L CB -1.981 40.066 42.059 -0.020 0.000 1.498 92 L HN 0.655 nan 8.230 nan 0.000 0.525 93 E N 0.391 120.604 120.200 0.022 0.000 5.940 93 E HA -0.180 4.174 4.350 0.007 0.000 0.304 93 E C -0.883 175.732 176.600 0.025 0.000 1.429 93 E CA 0.582 56.996 56.400 0.023 0.000 1.225 93 E CB -0.992 28.717 29.700 0.015 0.000 0.904 93 E HN 0.292 nan 8.360 nan 0.000 0.317 94 V N 4.145 124.078 119.914 0.030 0.000 6.636 94 V HA 0.629 4.753 4.120 0.007 0.000 0.271 94 V C 1.378 177.484 176.094 0.020 0.000 1.655 94 V CA 0.282 62.598 62.300 0.026 0.000 0.583 94 V CB 0.336 32.178 31.823 0.032 0.000 1.526 94 V HN 0.767 nan 8.190 nan 0.000 0.370 95 I N -1.391 119.189 120.570 0.018 0.000 4.587 95 I HA 0.578 4.752 4.170 0.007 0.000 0.181 95 I C 0.082 176.205 176.117 0.010 0.000 0.749 95 I CA -0.853 60.455 61.300 0.012 0.000 1.896 95 I CB 0.921 38.928 38.000 0.011 0.000 1.139 95 I HN 0.221 nan 8.210 nan 0.000 0.374 96 R N 1.293 121.798 120.500 0.007 0.000 2.393 96 R HA 0.438 4.782 4.340 0.007 0.000 0.310 96 R C -0.957 175.346 176.300 0.004 0.000 0.968 96 R CA -0.333 55.769 56.100 0.004 0.000 0.867 96 R CB 1.196 31.498 30.300 0.003 0.000 1.124 96 R HN 0.696 nan 8.270 nan 0.000 0.450 97 E N 3.594 123.796 120.200 0.003 0.000 2.312 97 E HA 0.386 4.740 4.350 0.007 0.000 0.267 97 E C -1.179 175.424 176.600 0.003 0.000 0.894 97 E CA -0.817 55.586 56.400 0.004 0.000 0.773 97 E CB 1.577 31.281 29.700 0.005 0.000 1.241 97 E HN 0.303 nan 8.360 nan 0.000 0.432 98 K N 0.790 121.195 120.400 0.008 0.000 2.399 98 K HA 0.466 4.790 4.320 0.007 0.000 0.260 98 K C -0.285 176.329 176.600 0.022 0.000 1.049 98 K CA -0.063 56.231 56.287 0.011 0.000 0.890 98 K CB 1.523 34.029 32.500 0.010 0.000 1.430 98 K HN 0.981 nan 8.250 nan 0.000 0.459 99 T N -0.334 114.238 114.554 0.031 0.000 14.133 99 T HA -0.204 4.150 4.350 0.007 0.000 0.419 99 T C 0.659 175.391 174.700 0.052 0.000 1.441 99 T CA 1.136 63.270 62.100 0.057 0.000 2.333 99 T CB -1.873 67.043 68.868 0.081 0.000 2.760 99 T HN 1.439 nan 8.240 nan 0.000 0.272 100 G N 0.471 109.308 108.800 0.063 0.000 2.549 100 G HA2 0.345 4.309 3.960 0.007 0.000 0.404 100 G HA3 0.345 4.309 3.960 0.007 0.000 0.404 100 G C -0.037 174.863 174.900 -0.000 0.000 1.292 100 G CA 0.930 46.044 45.100 0.024 0.000 0.935 100 G HN 1.964 nan 8.290 nan 0.000 0.512 101 D N -2.842 117.484 120.400 -0.124 0.000 2.614 101 D HA -0.216 4.428 4.640 0.007 0.000 0.182 101 D C 0.960 176.809 176.300 -0.751 0.000 1.067 101 D CA 3.674 57.433 54.000 -0.402 0.000 1.053 101 D CB -1.203 39.325 40.800 -0.453 0.000 1.117 101 D HN 0.763 nan 8.370 nan 0.000 0.438 102 F N -1.215 118.729 119.950 -0.010 0.000 1.881 102 F HA 0.402 4.932 4.527 0.004 0.000 0.233 102 F C 0.951 176.738 175.800 -0.022 0.000 1.186 102 F CA -0.005 57.985 58.000 -0.017 0.000 1.298 102 F CB 0.051 39.040 39.000 -0.019 0.000 1.756 102 F HN 0.010 nan 8.300 nan 0.000 0.431 103 I N -1.221 119.466 120.570 0.194 0.000 3.550 103 I HA 0.958 5.132 4.170 0.007 0.000 0.307 103 I C -1.149 175.002 176.117 0.058 0.000 1.178 103 I CA -1.478 59.874 61.300 0.087 0.000 1.001 103 I CB 1.798 39.839 38.000 0.067 0.000 1.360 103 I HN 0.072 nan 8.210 nan 0.000 0.477 104 A N 0.642 123.481 122.820 0.031 0.000 2.605 104 A HA 0.828 5.152 4.320 0.007 0.000 0.294 104 A C -1.297 176.294 177.584 0.011 0.000 1.062 104 A CA -0.691 51.359 52.037 0.021 0.000 0.682 104 A CB 1.574 20.581 19.000 0.012 0.000 1.278 104 A HN 0.907 nan 8.150 nan 0.000 0.410 105 R N 0.602 121.108 120.500 0.010 0.000 2.668 105 R HA 0.735 5.079 4.340 0.007 0.000 0.279 105 R C 0.265 176.568 176.300 0.005 0.000 0.976 105 R CA 0.360 56.463 56.100 0.006 0.000 0.978 105 R CB 1.767 32.070 30.300 0.005 0.000 1.133 105 R HN 1.221 nan 8.270 nan 0.000 0.484 106 G N 0.791 109.593 108.800 0.004 0.000 3.105 106 G HA2 0.668 4.632 3.960 0.007 0.000 0.277 106 G HA3 0.668 4.632 3.960 0.007 0.000 0.277 106 G C -1.341 173.563 174.900 0.006 0.000 1.375 106 G CA -0.447 44.657 45.100 0.005 0.000 0.962 106 G HN 0.611 nan 8.290 nan 0.000 0.541 107 V N -2.513 117.406 119.914 0.009 0.000 3.258 107 V HA 0.722 4.846 4.120 0.007 0.000 0.299 107 V C 0.042 176.144 176.094 0.013 0.000 1.376 107 V CA -0.625 61.681 62.300 0.010 0.000 1.063 107 V CB 1.077 32.906 31.823 0.010 0.000 1.103 107 V HN 1.275 nan 8.190 nan 0.000 0.451 108 T N -0.749 113.813 114.554 0.013 0.000 2.851 108 T HA 0.805 5.159 4.350 0.007 0.000 0.298 108 T C -0.103 174.610 174.700 0.021 0.000 0.977 108 T CA 0.391 62.500 62.100 0.015 0.000 1.126 108 T CB 0.935 69.811 68.868 0.012 0.000 0.916 108 T HN 2.587 nan 8.240 nan 0.000 0.529 109 A N 3.804 126.639 122.820 0.023 0.000 2.599 109 A HA 0.577 4.901 4.320 0.007 0.000 0.306 109 A C -3.137 174.467 177.584 0.034 0.000 1.014 109 A CA -1.435 50.622 52.037 0.033 0.000 0.784 109 A CB 0.278 19.306 19.000 0.046 0.000 1.229 109 A HN 0.763 nan 8.150 nan 0.000 0.398 110 P HA 0.585 nan 4.420 nan 0.000 0.298 110 P C 0.793 178.126 177.300 0.055 0.000 1.365 110 P CA 0.208 63.324 63.100 0.026 0.000 0.835 110 P CB 1.420 33.127 31.700 0.013 0.000 0.948 111 A N 4.832 127.682 122.820 0.051 0.000 1.903 111 A HA -0.096 4.228 4.320 0.007 0.000 0.219 111 A C 0.913 178.598 177.584 0.168 0.000 1.191 111 A CA 1.259 53.366 52.037 0.116 0.000 0.638 111 A CB -0.754 18.237 19.000 -0.015 0.000 0.823 111 A HN 0.583 nan 8.150 nan 0.000 0.451 112 L N -0.104 121.142 121.223 0.038 0.000 2.365 112 L HA 0.390 4.734 4.340 0.007 0.000 0.273 112 L C -2.597 174.287 176.870 0.023 0.000 1.000 112 L CA -2.449 52.416 54.840 0.043 0.000 0.819 112 L CB 2.045 44.069 42.059 -0.058 0.000 1.284 112 L HN 0.003 nan 8.230 nan 0.000 0.418 113 P HA 0.118 nan 4.420 nan 0.000 0.271 113 P C -0.307 177.034 177.300 0.069 0.000 1.220 113 P CA -0.377 62.765 63.100 0.069 0.000 0.768 113 P CB 0.967 32.716 31.700 0.083 0.000 0.848 114 R N 2.532 123.049 120.500 0.029 0.000 2.246 114 R HA -0.011 4.333 4.340 0.007 0.000 0.199 114 R C 1.377 177.701 176.300 0.040 0.000 0.984 114 R CA 0.880 57.000 56.100 0.034 0.000 1.015 114 R CB -0.492 29.816 30.300 0.014 0.000 0.930 114 R HN 0.612 nan 8.270 nan 0.000 0.475 115 D N 0.082 120.492 120.400 0.017 0.000 2.162 115 D HA -0.088 4.556 4.640 0.007 0.000 0.203 115 D C 0.630 176.904 176.300 -0.044 0.000 0.967 115 D CA 0.207 54.203 54.000 -0.007 0.000 0.840 115 D CB -0.024 40.766 40.800 -0.017 0.000 0.972 115 D HN -0.195 nan 8.370 nan 0.000 0.482 116 K N 1.610 121.965 120.400 -0.074 0.000 2.436 116 K HA 0.072 4.396 4.320 0.007 0.000 0.275 116 K C -0.050 176.366 176.600 -0.307 0.000 0.999 116 K CA 0.213 56.358 56.287 -0.236 0.000 0.980 116 K CB 0.765 33.074 32.500 -0.319 0.000 0.919 116 K HN 0.052 nan 8.250 nan 0.000 0.484 117 K N 3.454 123.618 120.400 -0.394 0.000 2.206 117 K HA 0.239 4.563 4.320 0.007 0.000 0.264 117 K C -0.839 175.528 176.600 -0.390 0.000 0.967 117 K CA -0.514 55.613 56.287 -0.267 0.000 0.844 117 K CB 1.015 33.433 32.500 -0.138 0.000 1.099 117 K HN 0.417 nan 8.250 nan 0.000 0.441 118 W N 0.867 122.226 121.300 0.098 0.000 2.606 118 W HA 0.207 4.871 4.660 0.007 0.000 0.332 118 W C 0.207 176.838 176.519 0.187 0.000 1.052 118 W CA -0.802 56.629 57.345 0.144 0.000 1.223 118 W CB 0.871 30.426 29.460 0.158 0.000 1.383 118 W HN 0.550 nan 8.180 nan 0.000 0.524 119 H N 2.397 121.686 119.070 0.364 0.000 2.819 119 H HA 0.196 4.755 4.556 0.007 0.000 0.303 119 H C -1.095 174.453 175.328 0.367 0.000 1.058 119 H CA -0.335 55.875 56.048 0.270 0.000 1.471 119 H CB 0.237 30.103 29.762 0.173 0.000 1.480 119 H HN 0.315 nan 8.280 nan 0.000 0.517 120 F N 6.782 126.693 119.950 -0.065 0.000 2.388 120 F HA 0.397 4.928 4.527 0.007 0.000 0.358 120 F C -1.184 174.583 175.800 -0.054 0.000 1.122 120 F CA -0.928 57.117 58.000 0.075 0.000 1.056 120 F CB 0.379 39.548 39.000 0.280 0.000 1.155 120 F HN 0.460 nan 8.300 nan 0.000 0.461 121 I N 9.094 129.335 120.570 -0.548 0.000 2.307 121 I HA 0.313 4.487 4.170 0.007 0.000 0.289 121 I C -2.106 173.534 176.117 -0.795 0.000 1.021 121 I CA -2.206 58.827 61.300 -0.445 0.000 1.224 121 I CB 1.220 39.140 38.000 -0.134 0.000 1.376 121 I HN 0.424 nan 8.210 nan 0.000 0.470 122 P HA 0.080 nan 4.420 nan 0.000 0.271 122 P C -0.410 176.785 177.300 -0.175 0.000 1.218 122 P CA -0.261 62.650 63.100 -0.315 0.000 0.780 122 P CB 1.186 32.945 31.700 0.098 0.000 0.901 123 K N 0.096 120.434 120.400 -0.102 0.000 2.533 123 K HA 0.498 4.822 4.320 0.007 0.000 0.202 123 K C 0.137 176.729 176.600 -0.013 0.000 1.096 123 K CA -0.217 56.033 56.287 -0.061 0.000 1.056 123 K CB 1.200 33.652 32.500 -0.079 0.000 0.890 123 K HN 0.580 nan 8.250 nan 0.000 0.552 124 A N 1.209 124.039 122.820 0.017 0.000 2.594 124 A HA 0.704 5.028 4.320 0.007 0.000 0.291 124 A C -1.199 176.408 177.584 0.038 0.000 1.105 124 A CA -0.764 51.289 52.037 0.026 0.000 0.694 124 A CB 1.540 20.560 19.000 0.033 0.000 1.291 124 A HN 0.099 nan 8.150 nan 0.000 0.410 125 K N 0.055 120.473 120.400 0.029 0.000 2.350 125 K HA 0.755 5.079 4.320 0.007 0.000 0.241 125 K C -0.895 175.719 176.600 0.024 0.000 0.994 125 K CA -0.875 55.430 56.287 0.029 0.000 0.839 125 K CB 1.602 34.115 32.500 0.023 0.000 1.244 125 K HN 0.281 nan 8.250 nan 0.000 0.443 126 V N 1.634 121.561 119.914 0.022 0.000 2.584 126 V HA 0.118 4.242 4.120 0.007 0.000 0.303 126 V C 1.363 177.465 176.094 0.012 0.000 1.035 126 V CA 1.975 64.284 62.300 0.015 0.000 1.172 126 V CB -0.088 31.744 31.823 0.014 0.000 0.896 126 V HN 1.135 nan 8.190 nan 0.000 0.486 127 G N 3.783 112.589 108.800 0.009 0.000 2.176 127 G HA2 -0.174 3.790 3.960 0.007 0.000 0.232 127 G HA3 -0.174 3.790 3.960 0.007 0.000 0.232 127 G C -0.112 174.793 174.900 0.008 0.000 0.986 127 G CA -0.051 45.053 45.100 0.008 0.000 0.643 127 G HN 0.673 nan 8.290 nan 0.000 0.522 128 D N 1.768 122.174 120.400 0.010 0.000 2.390 128 D HA 0.387 5.031 4.640 0.007 0.000 0.249 128 D C 0.709 177.013 176.300 0.007 0.000 1.144 128 D CA 0.200 54.206 54.000 0.009 0.000 0.880 128 D CB 0.834 41.641 40.800 0.011 0.000 1.182 128 D HN 0.134 nan 8.370 nan 0.000 0.451 129 K N 1.245 121.649 120.400 0.006 0.000 2.298 129 K HA 0.359 4.683 4.320 0.007 0.000 0.280 129 K C 0.071 176.674 176.600 0.005 0.000 1.032 129 K CA -0.541 55.749 56.287 0.005 0.000 0.958 129 K CB 1.249 33.752 32.500 0.005 0.000 0.978 129 K HN 0.319 nan 8.250 nan 0.000 0.472 130 V N -0.954 118.962 119.914 0.004 0.000 3.078 130 V HA 0.753 4.877 4.120 0.007 0.000 0.311 130 V C -0.225 175.871 176.094 0.002 0.000 1.138 130 V CA -1.058 61.244 62.300 0.003 0.000 1.007 130 V CB 1.857 33.684 31.823 0.005 0.000 1.045 130 V HN 0.526 nan 8.190 nan 0.000 0.432 131 V N -0.733 119.181 119.914 0.000 0.000 3.155 131 V HA 1.001 5.125 4.120 0.007 0.000 0.313 131 V C 0.778 176.871 176.094 -0.002 0.000 1.162 131 V CA -0.336 61.964 62.300 0.000 0.000 1.048 131 V CB 1.214 33.036 31.823 -0.001 0.000 1.092 131 V HN 1.712 nan 8.190 nan 0.000 0.447 132 G N -0.080 108.720 108.800 -0.000 0.000 2.224 132 G HA2 0.449 4.413 3.960 0.007 0.000 0.239 132 G HA3 0.449 4.413 3.960 0.007 0.000 0.239 132 G C 1.197 176.085 174.900 -0.021 0.000 1.240 132 G CA 0.584 45.682 45.100 -0.003 0.000 0.896 132 G HN 2.489 nan 8.290 nan 0.000 0.496 133 G N 1.935 110.719 108.800 -0.028 0.000 2.225 133 G HA2 -0.273 3.691 3.960 0.007 0.000 0.254 133 G HA3 -0.273 3.691 3.960 0.007 0.000 0.254 133 G C 0.383 175.252 174.900 -0.052 0.000 0.988 133 G CA 0.407 45.476 45.100 -0.053 0.000 0.625 133 G HN 0.820 nan 8.290 nan 0.000 0.527 134 D N 0.427 120.808 120.400 -0.031 0.000 2.423 134 D HA 0.346 4.990 4.640 0.007 0.000 0.238 134 D C 0.893 177.178 176.300 -0.024 0.000 1.142 134 D CA 0.298 54.282 54.000 -0.027 0.000 0.884 134 D CB 0.566 41.359 40.800 -0.012 0.000 1.199 134 D HN 0.337 nan 8.370 nan 0.000 0.438 135 I N 3.355 123.906 120.570 -0.031 0.000 2.312 135 I HA 0.130 4.304 4.170 0.007 0.000 0.290 135 I C 1.542 177.656 176.117 -0.005 0.000 1.008 135 I CA -0.333 60.950 61.300 -0.029 0.000 1.226 135 I CB 0.986 38.949 38.000 -0.061 0.000 1.371 135 I HN 0.351 nan 8.210 nan 0.000 0.468 136 I N 2.338 122.927 120.570 0.031 0.000 3.941 136 I HA 0.545 4.719 4.170 0.007 0.000 0.321 136 I C 0.763 176.917 176.117 0.063 0.000 1.284 136 I CA -0.068 61.272 61.300 0.066 0.000 1.226 136 I CB 0.384 38.447 38.000 0.104 0.000 1.045 136 I HN 0.541 nan 8.210 nan 0.000 0.420 137 G N 0.792 109.592 108.800 -0.001 0.000 2.559 137 G HA2 0.513 4.477 3.960 0.007 0.000 0.291 137 G HA3 0.513 4.477 3.960 0.007 0.000 0.291 137 G C -1.931 172.863 174.900 -0.177 0.000 1.424 137 G CA -0.582 44.355 45.100 -0.271 0.000 0.786 137 G HN 0.162 nan 8.290 nan 0.000 0.485 138 E N -0.889 119.150 120.200 -0.268 0.000 2.238 138 E HA 0.576 4.930 4.350 0.007 0.000 0.267 138 E C -1.273 175.324 176.600 -0.006 0.000 0.887 138 E CA -0.846 55.510 56.400 -0.073 0.000 0.769 138 E CB 3.136 32.811 29.700 -0.041 0.000 1.187 138 E HN 0.204 nan 8.360 nan 0.000 0.416 139 V N 3.726 123.715 119.914 0.125 0.000 2.409 139 V HA 0.257 4.381 4.120 0.007 0.000 0.290 139 V C -2.450 173.775 176.094 0.219 0.000 1.017 139 V CA -2.077 60.341 62.300 0.196 0.000 0.841 139 V CB 1.652 33.564 31.823 0.148 0.000 1.003 139 V HN 0.533 nan 8.190 nan 0.000 0.426 140 P HA 0.128 nan 4.420 nan 0.000 0.267 140 P C 0.558 178.032 177.300 0.288 0.000 1.328 140 P CA 0.413 63.646 63.100 0.221 0.000 0.990 140 P CB 0.569 32.377 31.700 0.179 0.000 1.168 141 E N 2.549 122.902 120.200 0.254 0.000 2.166 141 E HA -0.017 4.337 4.350 0.007 0.000 0.192 141 E C 0.437 177.229 176.600 0.320 0.000 0.967 141 E CA 0.783 57.364 56.400 0.301 0.000 0.840 141 E CB 0.514 30.289 29.700 0.124 0.000 0.795 141 E HN 0.441 nan 8.360 nan 0.000 0.470 142 T N -2.377 112.293 114.554 0.194 0.000 2.742 142 T HA 0.227 4.581 4.350 0.007 0.000 0.282 142 T C 0.928 175.680 174.700 0.087 0.000 1.025 142 T CA -0.089 62.089 62.100 0.130 0.000 1.020 142 T CB 1.169 70.085 68.868 0.080 0.000 1.317 142 T HN -0.008 nan 8.240 nan 0.000 0.538 143 S N -0.631 115.097 115.700 0.048 0.000 2.561 143 S HA 0.146 4.620 4.470 0.007 0.000 0.225 143 S C 1.542 176.147 174.600 0.009 0.000 0.977 143 S CA 0.071 58.287 58.200 0.026 0.000 0.926 143 S CB -0.842 62.363 63.200 0.008 0.000 0.769 143 S HN 0.615 nan 8.310 nan 0.000 0.533 144 I N 0.466 121.034 120.570 -0.003 0.000 2.685 144 I HA 0.239 4.413 4.170 0.007 0.000 0.251 144 I C 0.114 176.217 176.117 -0.023 0.000 1.102 144 I CA 0.325 61.606 61.300 -0.032 0.000 1.442 144 I CB 0.185 38.140 38.000 -0.075 0.000 1.194 144 I HN 0.223 nan 8.210 nan 0.000 0.448 145 I N 2.339 122.900 120.570 -0.015 0.000 2.339 145 I HA 0.218 4.392 4.170 0.007 0.000 0.290 145 I C -0.238 175.946 176.117 0.111 0.000 0.994 145 I CA -0.480 60.812 61.300 -0.012 0.000 1.191 145 I CB 1.379 39.311 38.000 -0.112 0.000 1.343 145 I HN -0.231 nan 8.210 nan 0.000 0.458 146 V N 6.258 126.273 119.914 0.167 0.000 2.470 146 V HA 0.086 4.210 4.120 0.007 0.000 0.276 146 V C 0.653 176.905 176.094 0.265 0.000 1.040 146 V CA -0.377 62.043 62.300 0.199 0.000 1.008 146 V CB 0.356 32.273 31.823 0.156 0.000 0.990 146 V HN 0.576 nan 8.190 nan 0.000 0.477 147 H N 4.672 123.830 119.070 0.148 0.000 2.646 147 H HA 0.334 4.894 4.556 0.007 0.000 0.325 147 H C -0.360 175.006 175.328 0.063 0.000 1.075 147 H CA -0.546 55.579 56.048 0.129 0.000 1.421 147 H CB 1.131 30.919 29.762 0.043 0.000 1.461 147 H HN 0.453 nan 8.280 nan 0.000 0.525 148 K N 5.055 125.435 120.400 -0.033 0.000 2.240 148 K HA 0.253 4.577 4.320 0.007 0.000 0.271 148 K C -0.330 176.289 176.600 0.031 0.000 1.018 148 K CA -0.661 55.603 56.287 -0.038 0.000 0.874 148 K CB 0.654 33.052 32.500 -0.170 0.000 1.098 148 K HN 0.421 nan 8.250 nan 0.000 0.458 149 I N 5.191 125.824 120.570 0.105 0.000 2.337 149 I HA 0.253 4.427 4.170 0.007 0.000 0.291 149 I C 0.113 176.281 176.117 0.086 0.000 1.046 149 I CA -0.088 61.309 61.300 0.162 0.000 1.324 149 I CB 0.001 38.158 38.000 0.262 0.000 1.409 149 I HN 0.506 nan 8.210 nan 0.000 0.494 150 M N 5.398 125.042 119.600 0.073 0.000 2.528 150 M HA 0.430 4.914 4.480 0.007 0.000 0.321 150 M C -0.238 176.086 176.300 0.040 0.000 1.153 150 M CA -1.049 54.268 55.300 0.027 0.000 0.951 150 M CB 2.519 35.105 32.600 -0.023 0.000 1.705 150 M HN 0.103 nan 8.290 nan 0.000 0.451 151 V N 3.628 123.554 119.914 0.021 0.000 2.540 151 V HA 0.063 4.187 4.120 0.007 0.000 0.297 151 V C -2.040 174.067 176.094 0.021 0.000 1.024 151 V CA -0.899 61.411 62.300 0.017 0.000 1.105 151 V CB -0.358 31.470 31.823 0.009 0.000 0.938 151 V HN 0.621 nan 8.190 nan 0.000 0.482 152 P HA 0.191 nan 4.420 nan 0.000 0.269 152 P C -2.599 174.738 177.300 0.062 0.000 1.215 152 P CA -1.226 61.908 63.100 0.057 0.000 0.780 152 P CB -0.166 31.574 31.700 0.066 0.000 0.898 153 P HA 0.114 nan 4.420 nan 0.000 0.268 153 P C 0.932 178.309 177.300 0.130 0.000 1.205 153 P CA 0.932 64.085 63.100 0.088 0.000 0.771 153 P CB 0.163 31.913 31.700 0.083 0.000 0.858 154 G N 1.884 110.731 108.800 0.079 0.000 2.195 154 G HA2 -0.221 3.743 3.960 0.007 0.000 0.246 154 G HA3 -0.221 3.743 3.960 0.007 0.000 0.246 154 G C 0.041 174.963 174.900 0.036 0.000 0.984 154 G CA -0.352 44.785 45.100 0.061 0.000 0.633 154 G HN 0.488 nan 8.290 nan 0.000 0.525 155 I N 1.584 122.174 120.570 0.032 0.000 2.354 155 I HA 0.587 4.761 4.170 0.007 0.000 0.292 155 I C 0.135 176.259 176.117 0.011 0.000 0.989 155 I CA -0.622 60.688 61.300 0.017 0.000 1.188 155 I CB 1.604 39.612 38.000 0.013 0.000 1.342 155 I HN 0.485 nan 8.210 nan 0.000 0.457 156 E N 5.215 125.419 120.200 0.006 0.000 2.390 156 E HA 0.872 5.226 4.350 0.007 0.000 0.277 156 E C -0.614 175.987 176.600 0.002 0.000 0.939 156 E CA -0.805 55.597 56.400 0.004 0.000 0.769 156 E CB 2.627 32.330 29.700 0.005 0.000 1.251 156 E HN 0.718 nan 8.360 nan 0.000 0.450 157 G N 1.063 109.864 108.800 0.002 0.000 2.403 157 G HA2 0.075 4.039 3.960 0.007 0.000 0.223 157 G HA3 0.075 4.039 3.960 0.007 0.000 0.223 157 G C -1.535 173.366 174.900 0.001 0.000 1.287 157 G CA -0.430 44.670 45.100 0.001 0.000 0.982 157 G HN 0.718 nan 8.290 nan 0.000 0.471 158 E N -0.064 120.137 120.200 0.000 0.000 2.179 158 E HA 0.565 4.919 4.350 0.007 0.000 0.275 158 E C -0.290 176.311 176.600 0.001 0.000 0.945 158 E CA -0.771 55.630 56.400 0.002 0.000 0.792 158 E CB 1.223 30.924 29.700 0.001 0.000 1.125 158 E HN 0.373 nan 8.360 nan 0.000 0.397 159 I N 5.674 126.246 120.570 0.003 0.000 2.505 159 I HA -0.038 4.136 4.170 0.007 0.000 0.287 159 I C 1.207 177.325 176.117 0.002 0.000 1.104 159 I CA -0.034 61.268 61.300 0.004 0.000 1.387 159 I CB 0.873 38.880 38.000 0.011 0.000 1.404 159 I HN 0.539 nan 8.210 nan 0.000 0.528 160 V N 2.023 121.935 119.914 -0.004 0.000 3.565 160 V HA 0.315 4.439 4.120 0.007 0.000 0.260 160 V C 0.466 176.556 176.094 -0.006 0.000 1.231 160 V CA 0.280 62.578 62.300 -0.004 0.000 1.100 160 V CB -0.110 31.709 31.823 -0.006 0.000 0.807 160 V HN 0.786 nan 8.190 nan 0.000 0.454 161 E N -0.431 119.763 120.200 -0.011 0.000 2.352 161 E HA 0.712 5.066 4.350 0.007 0.000 0.280 161 E C -1.774 174.813 176.600 -0.023 0.000 0.930 161 E CA -0.632 55.758 56.400 -0.017 0.000 0.765 161 E CB 2.949 32.632 29.700 -0.030 0.000 1.219 161 E HN 0.350 nan 8.360 nan 0.000 0.434 162 I N 2.940 123.500 120.570 -0.016 0.000 2.649 162 I HA 0.582 4.756 4.170 0.007 0.000 0.289 162 I C -0.868 175.238 176.117 -0.020 0.000 1.222 162 I CA -0.558 60.733 61.300 -0.014 0.000 1.046 162 I CB 1.419 39.451 38.000 0.054 0.000 1.272 162 I HN 0.785 nan 8.210 nan 0.000 0.425 163 A N 5.842 128.579 122.820 -0.137 0.000 2.587 163 A HA 0.111 4.435 4.320 0.007 0.000 0.233 163 A C 0.217 177.862 177.584 0.103 0.000 1.049 163 A CA 0.436 52.370 52.037 -0.172 0.000 0.754 163 A CB 0.055 18.650 19.000 -0.675 0.000 0.977 163 A HN 0.825 nan 8.150 nan 0.000 0.509 164 E N 0.387 120.681 120.200 0.156 0.000 2.369 164 E HA 0.161 4.515 4.350 0.007 0.000 0.255 164 E C 0.333 177.150 176.600 0.361 0.000 1.172 164 E CA -0.350 56.184 56.400 0.222 0.000 0.932 164 E CB 0.476 30.273 29.700 0.160 0.000 1.040 164 E HN 0.776 nan 8.360 nan 0.000 0.454 165 E N -0.207 120.147 120.200 0.257 0.000 2.442 165 E HA 0.197 4.551 4.350 0.007 0.000 0.262 165 E C -0.105 176.577 176.600 0.137 0.000 1.004 165 E CA 0.454 56.969 56.400 0.193 0.000 0.928 165 E CB 0.365 30.108 29.700 0.073 0.000 0.937 165 E HN 0.587 nan 8.360 nan 0.000 0.446 166 G N 3.293 112.070 108.800 -0.039 0.000 2.344 166 G HA2 0.066 4.030 3.960 0.007 0.000 0.282 166 G HA3 0.066 4.030 3.960 0.007 0.000 0.282 166 G C -1.765 172.803 174.900 -0.553 0.000 1.281 166 G CA -0.746 44.185 45.100 -0.281 0.000 0.877 166 G HN 0.553 nan 8.290 nan 0.000 0.494 167 D N -0.076 119.873 120.400 -0.752 0.000 2.278 167 D HA 0.712 5.356 4.640 0.007 0.000 0.245 167 D C -1.266 174.593 176.300 -0.735 0.000 1.052 167 D CA 0.157 53.869 54.000 -0.480 0.000 0.834 167 D CB 1.540 42.231 40.800 -0.182 0.000 1.194 167 D HN 0.398 nan 8.370 nan 0.000 0.481 168 Y N -0.604 119.765 120.300 0.116 0.000 2.519 168 Y HA 0.371 4.925 4.550 0.007 0.000 0.336 168 Y C 0.433 176.426 175.900 0.155 0.000 1.089 168 Y CA -1.291 56.866 58.100 0.094 0.000 1.025 168 Y CB 1.474 39.960 38.460 0.043 0.000 1.318 168 Y HN 0.276 nan 8.280 nan 0.000 0.452 169 T N -1.124 113.592 114.554 0.270 0.000 2.849 169 T HA 0.332 4.686 4.350 0.007 0.000 0.284 169 T C 1.166 176.033 174.700 0.279 0.000 1.004 169 T CA -0.447 61.799 62.100 0.243 0.000 1.021 169 T CB 0.672 69.622 68.868 0.136 0.000 1.013 169 T HN 0.744 nan 8.240 nan 0.000 0.527 170 I N -1.532 119.204 120.570 0.277 0.000 2.830 170 I HA 0.067 4.241 4.170 0.007 0.000 0.263 170 I C 1.820 178.119 176.117 0.303 0.000 1.230 170 I CA 0.758 62.215 61.300 0.262 0.000 1.480 170 I CB -0.418 37.681 38.000 0.165 0.000 1.095 170 I HN 0.464 nan 8.210 nan 0.000 0.455 171 E N 1.939 122.272 120.200 0.223 0.000 2.358 171 E HA 0.021 4.375 4.350 0.007 0.000 0.195 171 E C 0.309 176.978 176.600 0.115 0.000 1.010 171 E CA 0.287 56.818 56.400 0.218 0.000 0.856 171 E CB -0.082 29.706 29.700 0.146 0.000 0.795 171 E HN 0.710 nan 8.360 nan 0.000 0.504 172 E N 0.794 121.044 120.200 0.085 0.000 2.398 172 E HA 0.094 4.448 4.350 0.007 0.000 0.263 172 E C -0.397 176.148 176.600 -0.092 0.000 1.046 172 E CA -0.107 56.293 56.400 0.001 0.000 0.908 172 E CB 1.424 31.136 29.700 0.020 0.000 0.963 172 E HN -0.193 nan 8.360 nan 0.000 0.431 173 V N 4.351 124.188 119.914 -0.129 0.000 2.368 173 V HA 0.003 4.127 4.120 0.007 0.000 0.266 173 V C 0.752 176.674 176.094 -0.287 0.000 1.045 173 V CA 0.025 62.225 62.300 -0.165 0.000 0.899 173 V CB 0.367 32.123 31.823 -0.112 0.000 1.006 173 V HN 0.536 nan 8.190 nan 0.000 0.470 174 I N 2.425 122.775 120.570 -0.366 0.000 3.860 174 I HA 0.707 4.881 4.170 0.007 0.000 0.319 174 I C 0.744 176.628 176.117 -0.388 0.000 1.279 174 I CA 0.285 61.226 61.300 -0.599 0.000 1.220 174 I CB -0.090 37.297 38.000 -1.022 0.000 1.027 174 I HN 0.474 nan 8.210 nan 0.000 0.428 175 A N 0.244 122.933 122.820 -0.219 0.000 2.612 175 A HA 0.791 5.115 4.320 0.007 0.000 0.293 175 A C -1.155 176.379 177.584 -0.083 0.000 1.075 175 A CA -0.830 51.138 52.037 -0.114 0.000 0.680 175 A CB 1.244 20.212 19.000 -0.054 0.000 1.279 175 A HN 0.101 nan 8.150 nan 0.000 0.411 176 K N 0.623 120.991 120.400 -0.054 0.000 2.397 176 K HA 0.634 4.958 4.320 0.007 0.000 0.253 176 K C -1.551 175.034 176.600 -0.025 0.000 0.932 176 K CA -0.655 55.607 56.287 -0.041 0.000 0.795 176 K CB 2.531 35.008 32.500 -0.038 0.000 1.159 176 K HN 0.397 nan 8.250 nan 0.000 0.424 177 V N 3.278 123.179 119.914 -0.022 0.000 2.409 177 V HA 0.240 4.364 4.120 0.007 0.000 0.291 177 V C -0.211 175.876 176.094 -0.012 0.000 1.020 177 V CA -0.848 61.444 62.300 -0.013 0.000 0.848 177 V CB 1.475 33.292 31.823 -0.009 0.000 0.990 177 V HN 0.612 nan 8.190 nan 0.000 0.430 178 K N 4.038 124.432 120.400 -0.009 0.000 2.292 178 K HA 0.281 4.605 4.320 0.007 0.000 0.290 178 K C 0.566 177.163 176.600 -0.005 0.000 1.083 178 K CA -0.256 56.027 56.287 -0.007 0.000 0.918 178 K CB 0.670 33.167 32.500 -0.006 0.000 1.089 178 K HN 0.909 nan 8.250 nan 0.000 0.473 179 T N 1.739 116.290 114.554 -0.005 0.000 2.802 179 T HA 0.150 4.504 4.350 0.007 0.000 0.305 179 T C -1.662 173.037 174.700 -0.003 0.000 1.053 179 T CA -1.363 60.735 62.100 -0.003 0.000 1.058 179 T CB 0.709 69.574 68.868 -0.004 0.000 0.988 179 T HN 0.371 nan 8.240 nan 0.000 0.539 180 P HA -0.071 nan 4.420 nan 0.000 0.219 180 P C 1.638 178.937 177.300 -0.002 0.000 1.146 180 P CA 1.268 64.368 63.100 -0.001 0.000 0.808 180 P CB -0.087 31.613 31.700 0.000 0.000 0.779 181 S N -2.456 113.243 115.700 -0.002 0.000 2.501 181 S HA 0.278 4.752 4.470 0.007 0.000 0.220 181 S C 1.622 176.220 174.600 -0.004 0.000 0.997 181 S CA 0.781 58.979 58.200 -0.003 0.000 0.919 181 S CB -0.594 62.604 63.200 -0.003 0.000 0.778 181 S HN 0.258 nan 8.310 nan 0.000 0.523 182 G N 0.383 109.180 108.800 -0.004 0.000 2.229 182 G HA2 -0.192 3.772 3.960 0.007 0.000 0.189 182 G HA3 -0.192 3.772 3.960 0.007 0.000 0.189 182 G C -0.223 174.673 174.900 -0.007 0.000 1.000 182 G CA -0.102 44.995 45.100 -0.005 0.000 0.663 182 G HN 0.561 nan 8.290 nan 0.000 0.493 183 E N 0.976 121.172 120.200 -0.007 0.000 2.465 183 E HA 0.297 4.651 4.350 0.007 0.000 0.260 183 E C 0.484 177.077 176.600 -0.011 0.000 0.980 183 E CA -0.099 56.295 56.400 -0.009 0.000 0.927 183 E CB 0.297 29.991 29.700 -0.010 0.000 0.934 183 E HN 0.230 nan 8.360 nan 0.000 0.459 184 I N 5.249 125.811 120.570 -0.013 0.000 2.315 184 I HA 0.160 4.334 4.170 0.007 0.000 0.291 184 I C 0.084 176.189 176.117 -0.020 0.000 1.006 184 I CA -0.459 60.832 61.300 -0.016 0.000 1.265 184 I CB 0.853 38.843 38.000 -0.017 0.000 1.387 184 I HN 0.300 nan 8.210 nan 0.000 0.475 185 K N 6.305 126.692 120.400 -0.022 0.000 2.185 185 K HA 0.431 4.755 4.320 0.007 0.000 0.269 185 K C -0.271 176.307 176.600 -0.038 0.000 0.987 185 K CA -0.558 55.712 56.287 -0.028 0.000 0.865 185 K CB 1.942 34.428 32.500 -0.024 0.000 1.090 185 K HN 0.510 nan 8.250 nan 0.000 0.450 186 E N 3.172 123.343 120.200 -0.048 0.000 2.146 186 E HA 0.313 4.667 4.350 0.007 0.000 0.282 186 E C -0.491 176.060 176.600 -0.082 0.000 0.989 186 E CA -0.447 55.915 56.400 -0.063 0.000 0.799 186 E CB 1.149 30.813 29.700 -0.060 0.000 1.088 186 E HN 0.240 nan 8.360 nan 0.000 0.397 187 L N 3.647 124.816 121.223 -0.091 0.000 2.313 187 L HA 0.454 4.798 4.340 0.007 0.000 0.283 187 L C 0.036 176.825 176.870 -0.134 0.000 1.013 187 L CA -0.709 54.070 54.840 -0.102 0.000 0.816 187 L CB 1.195 43.215 42.059 -0.066 0.000 1.236 187 L HN 0.328 nan 8.230 nan 0.000 0.419 188 K N 2.151 122.455 120.400 -0.159 0.000 2.245 188 K HA 0.487 4.811 4.320 0.007 0.000 0.234 188 K C 0.609 177.159 176.600 -0.083 0.000 1.021 188 K CA -0.798 55.402 56.287 -0.145 0.000 0.898 188 K CB 1.737 34.117 32.500 -0.201 0.000 1.163 188 K HN 0.521 nan 8.250 nan 0.000 0.459 189 M N 0.702 120.313 119.600 0.019 0.000 2.632 189 M HA -0.044 4.440 4.480 0.007 0.000 0.256 189 M C -0.223 176.163 176.300 0.143 0.000 1.080 189 M CA 1.211 56.564 55.300 0.089 0.000 1.084 189 M CB -0.104 32.551 32.600 0.092 0.000 1.439 189 M HN 0.500 nan 8.290 nan 0.000 0.509 190 Y N -0.978 119.312 120.300 -0.017 0.000 2.665 190 Y HA 0.682 5.236 4.550 0.006 0.000 0.336 190 Y C -0.845 175.042 175.900 -0.021 0.000 1.085 190 Y CA -1.642 56.437 58.100 -0.036 0.000 1.096 190 Y CB 0.723 39.145 38.460 -0.063 0.000 1.301 190 Y HN 0.102 nan 8.280 nan 0.000 0.493 191 Q N 0.500 120.262 119.800 -0.064 0.000 2.534 191 Q HA 0.660 5.004 4.340 0.007 0.000 0.290 191 Q C -1.787 174.232 176.000 0.031 0.000 0.991 191 Q CA -1.331 54.399 55.803 -0.121 0.000 0.783 191 Q CB 2.621 31.343 28.738 -0.026 0.000 1.470 191 Q HN 0.807 nan 8.270 nan 0.000 0.406 192 R N 0.337 120.869 120.500 0.054 0.000 2.711 192 R HA 0.581 4.925 4.340 0.007 0.000 0.284 192 R C -1.441 174.972 176.300 0.188 0.000 0.968 192 R CA -0.651 55.510 56.100 0.101 0.000 0.924 192 R CB 2.058 32.393 30.300 0.059 0.000 1.162 192 R HN 0.718 nan 8.270 nan 0.000 0.465 193 W N 4.213 125.487 121.300 -0.042 0.000 3.274 193 W HA 0.296 4.960 4.660 0.006 0.000 0.327 193 W C -2.882 173.627 176.519 -0.016 0.000 1.172 193 W CA -2.176 55.153 57.345 -0.027 0.000 1.217 193 W CB 2.143 31.589 29.460 -0.024 0.000 1.376 193 W HN 0.365 nan 8.180 nan 0.000 0.507 194 P HA -0.019 nan 4.420 nan 0.000 0.269 194 P C 0.968 178.254 177.300 -0.025 0.000 1.252 194 P CA 0.321 63.238 63.100 -0.305 0.000 0.780 194 P CB 0.743 32.191 31.700 -0.419 0.000 0.829 195 V N 2.634 122.603 119.914 0.091 0.000 2.660 195 V HA -0.221 3.903 4.120 0.007 0.000 0.257 195 V C 1.618 177.828 176.094 0.193 0.000 1.088 195 V CA 1.419 63.835 62.300 0.194 0.000 1.106 195 V CB -1.137 30.778 31.823 0.153 0.000 0.686 195 V HN 0.384 nan 8.190 nan 0.000 0.481 196 R N 0.101 120.641 120.500 0.066 0.000 2.317 196 R HA 0.374 4.718 4.340 0.007 0.000 0.208 196 R C -0.080 176.262 176.300 0.069 0.000 0.914 196 R CA 0.142 56.245 56.100 0.004 0.000 1.060 196 R CB 0.649 30.881 30.300 -0.113 0.000 1.015 196 R HN 0.532 nan 8.270 nan 0.000 0.498 197 V N 2.694 122.702 119.914 0.155 0.000 2.448 197 V HA 0.173 4.297 4.120 0.007 0.000 0.295 197 V C 0.020 176.387 176.094 0.454 0.000 1.025 197 V CA -1.114 61.323 62.300 0.229 0.000 0.859 197 V CB 2.027 33.912 31.823 0.102 0.000 0.988 197 V HN 0.109 nan 8.190 nan 0.000 0.431 198 K N 4.614 125.198 120.400 0.307 0.000 2.484 198 K HA 0.212 4.536 4.320 0.007 0.000 0.280 198 K C 0.030 176.781 176.600 0.251 0.000 1.013 198 K CA -0.194 56.248 56.287 0.258 0.000 1.029 198 K CB 0.632 33.254 32.500 0.203 0.000 0.902 198 K HN 0.507 nan 8.250 nan 0.000 0.481 199 R N 3.660 124.170 120.500 0.016 0.000 2.522 199 R HA 0.043 4.387 4.340 0.007 0.000 0.284 199 R C -1.847 174.379 176.300 -0.123 0.000 1.032 199 R CA -1.190 54.675 56.100 -0.392 0.000 1.049 199 R CB -0.130 29.816 30.300 -0.591 0.000 0.956 199 R HN 0.535 nan 8.270 nan 0.000 0.422 200 P HA 0.067 nan 4.420 nan 0.000 0.274 200 P C -1.377 175.852 177.300 -0.119 0.000 1.246 200 P CA 0.028 63.010 63.100 -0.197 0.000 0.795 200 P CB 0.567 32.194 31.700 -0.122 0.000 1.006 201 Y N -2.914 117.351 120.300 -0.058 0.000 2.670 201 Y HA 0.479 5.032 4.550 0.006 0.000 0.334 201 Y C 1.100 176.974 175.900 -0.044 0.000 1.185 201 Y CA -1.111 56.947 58.100 -0.069 0.000 1.053 201 Y CB 0.425 38.839 38.460 -0.076 0.000 1.298 201 Y HN 0.101 nan 8.280 nan 0.000 0.459 202 K N 0.115 120.607 120.400 0.154 0.000 2.044 202 K HA 0.041 4.365 4.320 0.007 0.000 0.204 202 K C -0.189 176.511 176.600 0.166 0.000 1.049 202 K CA 1.546 57.885 56.287 0.086 0.000 0.945 202 K CB 0.343 32.874 32.500 0.052 0.000 0.724 202 K HN 0.743 nan 8.250 nan 0.000 0.440 203 E N 0.760 121.131 120.200 0.285 0.000 2.335 203 E HA 0.130 4.484 4.350 0.007 0.000 0.280 203 E C -1.851 174.846 176.600 0.161 0.000 0.918 203 E CA -0.546 56.002 56.400 0.246 0.000 0.765 203 E CB 1.832 31.609 29.700 0.128 0.000 1.218 203 E HN -0.191 nan 8.360 nan 0.000 0.425 204 K N 4.632 125.112 120.400 0.133 0.000 2.267 204 K HA 0.324 4.648 4.320 0.007 0.000 0.282 204 K C -0.767 175.815 176.600 -0.029 0.000 1.078 204 K CA -0.267 55.962 56.287 -0.096 0.000 0.903 204 K CB 0.320 32.782 32.500 -0.062 0.000 1.111 204 K HN 0.414 nan 8.250 nan 0.000 0.475 205 L N 6.650 127.838 121.223 -0.059 0.000 2.417 205 L HA 0.337 4.681 4.340 0.007 0.000 0.268 205 L C -1.610 175.251 176.870 -0.014 0.000 1.158 205 L CA -1.972 52.858 54.840 -0.017 0.000 0.819 205 L CB 0.427 42.474 42.059 -0.020 0.000 1.112 205 L HN 0.654 nan 8.230 nan 0.000 0.458 206 P HA 0.171 nan 4.420 nan 0.000 0.271 206 P C -2.531 174.770 177.300 0.002 0.000 1.218 206 P CA -1.320 61.794 63.100 0.024 0.000 0.780 206 P CB -0.371 31.356 31.700 0.044 0.000 0.901 207 P HA -0.021 nan 4.420 nan 0.000 0.261 207 P C 0.542 177.821 177.300 -0.036 0.000 1.173 207 P CA 0.802 63.863 63.100 -0.065 0.000 0.760 207 P CB 0.404 32.102 31.700 -0.003 0.000 0.783 208 E N 1.809 121.957 120.200 -0.087 0.000 2.662 208 E HA 0.056 4.410 4.350 0.007 0.000 0.205 208 E C -0.778 175.763 176.600 -0.098 0.000 1.003 208 E CA 0.199 56.576 56.400 -0.038 0.000 1.685 208 E CB 0.697 30.397 29.700 0.000 0.000 2.386 208 E HN 0.144 nan 8.360 nan 0.000 1.092 209 V N 5.001 124.784 119.914 -0.218 0.000 2.417 209 V HA 0.431 4.555 4.120 0.007 0.000 0.291 209 V C -2.417 173.361 176.094 -0.527 0.000 1.024 209 V CA -1.812 60.214 62.300 -0.458 0.000 0.861 209 V CB 1.398 32.995 31.823 -0.378 0.000 0.985 209 V HN 0.158 nan 8.190 nan 0.000 0.436 210 P HA 0.122 nan 4.420 nan 0.000 0.271 210 P C -0.573 176.464 177.300 -0.438 0.000 1.218 210 P CA -0.430 62.382 63.100 -0.479 0.000 0.780 210 P CB 1.121 32.552 31.700 -0.449 0.000 0.901 211 L N 4.575 125.670 121.223 -0.213 0.000 2.385 211 L HA 0.173 4.517 4.340 0.007 0.000 0.281 211 L C -0.121 176.707 176.870 -0.070 0.000 1.106 211 L CA -0.063 54.705 54.840 -0.121 0.000 0.856 211 L CB -0.780 41.273 42.059 -0.010 0.000 1.186 211 L HN 0.192 nan 8.230 nan 0.000 0.453 212 I N 5.269 125.772 120.570 -0.111 0.000 2.416 212 I HA 0.112 4.286 4.170 0.007 0.000 0.288 212 I C 1.180 177.348 176.117 0.084 0.000 1.051 212 I CA 0.208 61.487 61.300 -0.034 0.000 1.375 212 I CB 0.839 38.790 38.000 -0.082 0.000 1.407 212 I HN 0.657 nan 8.210 nan 0.000 0.516 213 T N 3.817 118.417 114.554 0.076 0.000 2.969 213 T HA 0.163 4.517 4.350 0.007 0.000 0.250 213 T C 1.356 176.086 174.700 0.050 0.000 1.021 213 T CA 0.668 62.824 62.100 0.092 0.000 1.003 213 T CB 0.282 69.153 68.868 0.005 0.000 1.040 213 T HN 0.943 nan 8.240 nan 0.000 0.492 214 G N 2.023 110.712 108.800 -0.184 0.000 2.168 214 G HA2 -0.214 3.750 3.960 0.007 0.000 0.263 214 G HA3 -0.214 3.750 3.960 0.007 0.000 0.263 214 G C -0.070 174.546 174.900 -0.474 0.000 0.977 214 G CA 0.063 44.735 45.100 -0.712 0.000 0.659 214 G HN 0.481 nan 8.290 nan 0.000 0.533 215 Q N -0.168 119.484 119.800 -0.246 0.000 2.340 215 Q HA 0.471 4.815 4.340 0.007 0.000 0.259 215 Q C 1.354 177.258 176.000 -0.160 0.000 0.964 215 Q CA -0.640 55.040 55.803 -0.205 0.000 0.900 215 Q CB 1.126 29.765 28.738 -0.164 0.000 1.228 215 Q HN 0.478 nan 8.270 nan 0.000 0.449 216 R N 0.930 121.302 120.500 -0.213 0.000 2.073 216 R HA -0.126 4.218 4.340 0.007 0.000 0.234 216 R C 1.950 178.230 176.300 -0.032 0.000 1.134 216 R CA 1.349 57.304 56.100 -0.241 0.000 0.952 216 R CB -0.214 29.712 30.300 -0.625 0.000 0.850 216 R HN 0.404 nan 8.270 nan 0.000 0.433 217 V N 1.201 121.156 119.914 0.069 0.000 2.407 217 V HA -0.199 3.925 4.120 0.007 0.000 0.248 217 V C 1.938 178.211 176.094 0.299 0.000 1.055 217 V CA 1.638 64.130 62.300 0.321 0.000 1.049 217 V CB -0.154 31.879 31.823 0.350 0.000 0.662 217 V HN 0.256 nan 8.190 nan 0.000 0.455 218 I N -0.104 120.548 120.570 0.136 0.000 2.206 218 I HA -0.115 4.059 4.170 0.007 0.000 0.239 218 I C 2.298 178.540 176.117 0.209 0.000 1.078 218 I CA 1.751 63.139 61.300 0.147 0.000 1.367 218 I CB -0.577 37.277 38.000 -0.243 0.000 1.078 218 I HN 0.264 nan 8.210 nan 0.000 0.413 219 D N 0.463 120.937 120.400 0.124 0.000 2.182 219 D HA -0.135 4.509 4.640 0.007 0.000 0.201 219 D C 2.124 178.512 176.300 0.146 0.000 0.986 219 D CA 1.557 55.679 54.000 0.204 0.000 0.847 219 D CB -0.226 40.719 40.800 0.241 0.000 0.942 219 D HN 0.339 nan 8.370 nan 0.000 0.467 220 T N -0.691 113.835 114.554 -0.047 0.000 2.866 220 T HA 0.048 4.402 4.350 0.007 0.000 0.250 220 T C 1.768 176.095 174.700 -0.622 0.000 1.033 220 T CA 0.523 62.386 62.100 -0.396 0.000 1.145 220 T CB -0.265 68.180 68.868 -0.706 0.000 0.866 220 T HN 0.099 nan 8.240 nan 0.000 0.434 221 F N -0.185 119.598 119.950 -0.278 0.000 2.505 221 F HA 0.368 4.899 4.527 0.006 0.000 0.289 221 F C 0.352 175.680 175.800 -0.787 0.000 1.101 221 F CA -0.083 57.490 58.000 -0.712 0.000 1.446 221 F CB 0.384 38.707 39.000 -1.128 0.000 1.123 221 F HN 0.030 nan 8.300 nan 0.000 0.564 222 F N 1.123 121.330 119.950 0.429 0.000 2.577 222 F HA 0.355 4.886 4.527 0.007 0.000 0.342 222 F C -2.700 173.441 175.800 0.569 0.000 1.479 222 F CA -3.285 54.998 58.000 0.472 0.000 1.110 222 F CB -0.551 38.786 39.000 0.561 0.000 1.306 222 F HN -0.290 nan 8.300 nan 0.000 0.554 223 P HA 0.052 nan 4.420 nan 0.000 0.271 223 P C -0.590 177.040 177.300 0.550 0.000 1.218 223 P CA -0.132 63.271 63.100 0.505 0.000 0.780 223 P CB 1.358 33.304 31.700 0.411 0.000 0.901 224 Q N 1.759 121.850 119.800 0.485 0.000 2.256 224 Q HA 0.574 4.918 4.340 0.007 0.000 0.257 224 Q C -1.016 174.999 176.000 0.025 0.000 0.936 224 Q CA -0.703 55.314 55.803 0.356 0.000 0.903 224 Q CB 1.114 30.119 28.738 0.446 0.000 1.263 224 Q HN 0.542 nan 8.270 nan 0.000 0.440 225 A N 4.055 126.642 122.820 -0.389 0.000 2.316 225 A HA 0.404 4.728 4.320 0.007 0.000 0.284 225 A C -0.628 176.761 177.584 -0.325 0.000 1.115 225 A CA -0.602 51.141 52.037 -0.490 0.000 0.812 225 A CB 0.369 18.843 19.000 -0.876 0.000 1.064 225 A HN 0.819 nan 8.150 nan 0.000 0.489 226 K N 0.711 120.954 120.400 -0.262 0.000 2.472 226 K HA 0.298 4.622 4.320 0.007 0.000 0.280 226 K C 1.078 177.564 176.600 -0.189 0.000 1.028 226 K CA 1.176 57.351 56.287 -0.187 0.000 1.045 226 K CB 0.121 32.514 32.500 -0.177 0.000 0.902 226 K HN 1.430 nan 8.250 nan 0.000 0.478 227 G N 2.047 110.765 108.800 -0.135 0.000 2.175 227 G HA2 -0.225 3.739 3.960 0.007 0.000 0.244 227 G HA3 -0.225 3.739 3.960 0.007 0.000 0.244 227 G C 0.473 175.316 174.900 -0.096 0.000 0.982 227 G CA -0.211 44.817 45.100 -0.120 0.000 0.641 227 G HN 0.866 nan 8.290 nan 0.000 0.527 228 G N -0.551 108.173 108.800 -0.127 0.000 2.547 228 G HA2 0.718 4.682 3.960 0.007 0.000 0.291 228 G HA3 0.718 4.682 3.960 0.007 0.000 0.291 228 G C 0.199 175.185 174.900 0.143 0.000 1.211 228 G CA 0.651 45.742 45.100 -0.014 0.000 0.950 228 G HN 1.358 nan 8.290 nan 0.000 0.504 229 T N -2.785 111.926 114.554 0.261 0.000 2.824 229 T HA 0.742 5.096 4.350 0.007 0.000 0.282 229 T C -0.401 174.325 174.700 0.044 0.000 0.993 229 T CA -0.336 61.859 62.100 0.157 0.000 0.967 229 T CB 1.805 70.731 68.868 0.098 0.000 0.960 229 T HN 1.324 nan 8.240 nan 0.000 0.441 230 A N 1.912 124.731 122.820 -0.002 0.000 2.475 230 A HA 0.999 5.323 4.320 0.007 0.000 0.301 230 A C -0.540 176.983 177.584 -0.101 0.000 1.059 230 A CA -0.898 50.994 52.037 -0.241 0.000 0.710 230 A CB 1.562 20.226 19.000 -0.561 0.000 1.288 230 A HN 1.575 nan 8.150 nan 0.000 0.408 231 A N 0.892 123.625 122.820 -0.145 0.000 2.413 231 A HA 0.885 5.209 4.320 0.007 0.000 0.307 231 A C -0.912 176.783 177.584 0.185 0.000 1.087 231 A CA -0.500 51.602 52.037 0.107 0.000 0.750 231 A CB 1.084 20.172 19.000 0.145 0.000 1.296 231 A HN 1.505 nan 8.150 nan 0.000 0.423 232 I N 1.130 121.884 120.570 0.306 0.000 2.722 232 I HA 0.481 4.655 4.170 0.007 0.000 0.295 232 I C -2.775 173.547 176.117 0.342 0.000 1.161 232 I CA -2.676 58.797 61.300 0.289 0.000 1.032 232 I CB 2.913 41.159 38.000 0.410 0.000 1.244 232 I HN 0.370 nan 8.210 nan 0.000 0.421 233 P HA 0.113 nan 4.420 nan 0.000 0.262 233 P C -0.267 177.191 177.300 0.263 0.000 1.182 233 P CA 0.188 63.533 63.100 0.408 0.000 0.761 233 P CB 0.515 32.448 31.700 0.389 0.000 0.795 234 G N 3.878 112.776 108.800 0.164 0.000 2.510 234 G HA2 0.455 4.419 3.960 0.007 0.000 0.280 234 G HA3 0.455 4.419 3.960 0.007 0.000 0.280 234 G C -2.469 172.466 174.900 0.059 0.000 1.386 234 G CA -1.650 43.454 45.100 0.005 0.000 1.047 234 G HN 0.449 nan 8.290 nan 0.000 0.527 235 P HA -0.170 nan 4.420 nan 0.000 0.088 235 P C 0.387 177.815 177.300 0.213 0.000 0.941 235 P CA 0.666 63.812 63.100 0.076 0.000 0.994 235 P CB -0.560 31.208 31.700 0.114 0.000 1.693 236 F N 0.890 120.910 119.950 0.116 0.000 2.216 236 F HA -0.138 4.394 4.527 0.008 0.000 0.300 236 F C 2.455 178.365 175.800 0.183 0.000 1.085 236 F CA 0.926 58.998 58.000 0.121 0.000 1.326 236 F CB -0.049 39.053 39.000 0.171 0.000 1.027 236 F HN 0.425 nan 8.300 nan 0.000 0.497 237 G N -0.752 108.288 108.800 0.401 0.000 2.848 237 G HA2 -0.132 3.832 3.960 0.007 0.000 0.208 237 G HA3 -0.132 3.832 3.960 0.007 0.000 0.208 237 G C 0.602 175.668 174.900 0.276 0.000 1.152 237 G CA -0.016 45.287 45.100 0.337 0.000 0.789 237 G HN 0.178 nan 8.290 nan 0.000 0.531 238 S N 0.112 115.970 115.700 0.264 0.000 2.544 238 S HA 0.332 4.806 4.470 0.007 0.000 0.290 238 S C 1.657 176.394 174.600 0.228 0.000 1.276 238 S CA 0.194 58.526 58.200 0.219 0.000 1.075 238 S CB 0.961 64.287 63.200 0.209 0.000 0.849 238 S HN 0.244 nan 8.310 nan 0.000 0.494 239 G N 4.004 112.908 108.800 0.173 0.000 2.985 239 G HA2 0.056 4.020 3.960 0.007 0.000 0.209 239 G HA3 0.056 4.020 3.960 0.007 0.000 0.209 239 G C 1.065 176.047 174.900 0.136 0.000 1.165 239 G CA -0.217 44.969 45.100 0.143 0.000 0.776 239 G HN 0.750 nan 8.290 nan 0.000 0.541 240 K N 0.194 120.692 120.400 0.164 0.000 2.426 240 K HA 0.083 4.407 4.320 0.007 0.000 0.193 240 K C 0.775 177.501 176.600 0.210 0.000 1.028 240 K CA 0.652 57.048 56.287 0.181 0.000 1.047 240 K CB 0.370 32.983 32.500 0.189 0.000 0.821 240 K HN 0.402 nan 8.250 nan 0.000 0.513 241 T N -2.985 111.686 114.554 0.195 0.000 2.883 241 T HA 0.363 4.717 4.350 0.007 0.000 0.301 241 T C 0.237 175.059 174.700 0.203 0.000 1.158 241 T CA -0.820 61.400 62.100 0.200 0.000 1.007 241 T CB 2.027 71.028 68.868 0.220 0.000 1.186 241 T HN -0.129 nan 8.240 nan 0.000 0.499 242 V N -1.374 118.642 119.914 0.170 0.000 3.372 242 V HA 0.290 4.414 4.120 0.007 0.000 0.304 242 V C 1.968 178.162 176.094 0.167 0.000 1.530 242 V CA 0.726 63.177 62.300 0.251 0.000 1.080 242 V CB -0.607 31.213 31.823 -0.004 0.000 0.929 242 V HN 1.117 nan 8.190 nan 0.000 0.455 243 T N -0.263 114.344 114.554 0.090 0.000 2.821 243 T HA -0.262 4.092 4.350 0.007 0.000 0.267 243 T C 1.979 176.651 174.700 -0.047 0.000 1.046 243 T CA 1.934 64.042 62.100 0.013 0.000 1.139 243 T CB -0.440 68.418 68.868 -0.016 0.000 0.871 243 T HN 0.702 nan 8.240 nan 0.000 0.454 244 Q N 1.479 121.218 119.800 -0.102 0.000 2.112 244 Q HA -0.254 4.090 4.340 0.007 0.000 0.206 244 Q C 2.041 177.811 176.000 -0.383 0.000 0.987 244 Q CA 2.071 57.690 55.803 -0.306 0.000 0.858 244 Q CB -1.072 27.430 28.738 -0.393 0.000 0.905 244 Q HN 0.793 nan 8.270 nan 0.000 0.420 245 H N 0.527 119.556 119.070 -0.068 0.000 2.403 245 H HA 0.072 4.632 4.556 0.007 0.000 0.298 245 H C 2.200 177.480 175.328 -0.079 0.000 1.059 245 H CA 1.145 57.133 56.048 -0.100 0.000 1.363 245 H CB 0.119 29.802 29.762 -0.130 0.000 1.410 245 H HN 0.287 nan 8.280 nan 0.000 0.528 246 Q N 1.018 120.867 119.800 0.081 0.000 2.096 246 Q HA -0.094 4.250 4.340 0.007 0.000 0.204 246 Q C 2.733 178.819 176.000 0.143 0.000 0.982 246 Q CA 0.782 56.677 55.803 0.154 0.000 0.850 246 Q CB -0.435 28.372 28.738 0.116 0.000 0.901 246 Q HN 0.465 nan 8.270 nan 0.000 0.422 247 L N 0.044 121.286 121.223 0.031 0.000 2.017 247 L HA -0.188 4.156 4.340 0.007 0.000 0.208 247 L C 2.514 179.401 176.870 0.027 0.000 1.073 247 L CA 1.228 56.081 54.840 0.022 0.000 0.745 247 L CB -0.712 41.330 42.059 -0.027 0.000 0.894 247 L HN 0.126 nan 8.230 nan 0.000 0.432 248 A N 0.951 123.761 122.820 -0.016 0.000 1.908 248 A HA -0.229 4.095 4.320 0.007 0.000 0.218 248 A C 2.284 179.818 177.584 -0.083 0.000 1.181 248 A CA 2.172 54.196 52.037 -0.022 0.000 0.627 248 A CB -0.401 18.591 19.000 -0.013 0.000 0.818 248 A HN 0.553 nan 8.150 nan 0.000 0.445 249 K N -2.846 117.463 120.400 -0.151 0.000 2.323 249 K HA -0.007 4.317 4.320 0.007 0.000 0.197 249 K C 1.467 177.809 176.600 -0.431 0.000 1.043 249 K CA 0.722 56.793 56.287 -0.361 0.000 0.997 249 K CB -0.152 32.021 32.500 -0.545 0.000 0.807 249 K HN 0.649 nan 8.250 nan 0.000 0.497 250 W N 2.203 123.483 121.300 -0.034 0.000 2.915 250 W HA 0.249 4.913 4.660 0.006 0.000 0.276 250 W C 0.207 176.754 176.519 0.046 0.000 1.215 250 W CA -0.616 56.731 57.345 0.004 0.000 1.514 250 W CB 0.581 30.128 29.460 0.146 0.000 1.017 250 W HN -0.211 nan 8.180 nan 0.000 0.598 251 S N 2.163 117.990 115.700 0.212 0.000 2.563 251 S HA -0.078 4.396 4.470 0.007 0.000 0.284 251 S C 0.408 175.062 174.600 0.090 0.000 1.331 251 S CA 0.155 58.441 58.200 0.142 0.000 1.047 251 S CB 0.275 63.527 63.200 0.086 0.000 0.859 251 S HN 0.192 nan 8.310 nan 0.000 0.514 252 D N 0.637 121.078 120.400 0.069 0.000 3.085 252 D HA 0.293 4.937 4.640 0.007 0.000 0.243 252 D C 0.032 176.326 176.300 -0.010 0.000 1.232 252 D CA -0.372 53.643 54.000 0.025 0.000 0.913 252 D CB -0.433 40.383 40.800 0.026 0.000 1.108 252 D HN 0.402 nan 8.370 nan 0.000 0.468 253 A N 0.546 123.356 122.820 -0.016 0.000 2.306 253 A HA 0.328 4.652 4.320 0.007 0.000 0.314 253 A C 0.916 178.456 177.584 -0.073 0.000 1.164 253 A CA -0.605 51.412 52.037 -0.034 0.000 0.822 253 A CB 1.089 20.071 19.000 -0.030 0.000 1.130 253 A HN 0.096 nan 8.150 nan 0.000 0.496 254 Q N 0.221 119.963 119.800 -0.096 0.000 2.245 254 Q HA 0.159 4.503 4.340 0.007 0.000 0.201 254 Q C -0.114 175.697 176.000 -0.316 0.000 0.955 254 Q CA 1.031 56.714 55.803 -0.200 0.000 0.870 254 Q CB 0.244 28.830 28.738 -0.253 0.000 0.945 254 Q HN 0.505 nan 8.270 nan 0.000 0.461 255 V N -0.074 119.657 119.914 -0.305 0.000 2.789 255 V HA 0.449 4.573 4.120 0.007 0.000 0.311 255 V C -0.939 175.026 176.094 -0.214 0.000 1.073 255 V CA -0.967 61.103 62.300 -0.384 0.000 0.921 255 V CB 2.435 33.848 31.823 -0.684 0.000 1.009 255 V HN -0.240 nan 8.190 nan 0.000 0.426 256 V N 5.132 124.946 119.914 -0.167 0.000 2.495 256 V HA 0.552 4.676 4.120 0.007 0.000 0.298 256 V C -0.773 175.324 176.094 0.005 0.000 1.031 256 V CA -0.568 61.706 62.300 -0.043 0.000 0.871 256 V CB 1.890 33.713 31.823 0.001 0.000 0.988 256 V HN 0.585 nan 8.190 nan 0.000 0.432 257 I N 4.787 125.399 120.570 0.070 0.000 2.355 257 I HA 0.395 4.569 4.170 0.007 0.000 0.288 257 I C -0.775 175.451 176.117 0.181 0.000 0.999 257 I CA -0.978 60.398 61.300 0.128 0.000 1.163 257 I CB 1.017 39.097 38.000 0.134 0.000 1.316 257 I HN 0.651 nan 8.210 nan 0.000 0.454 258 Y N 6.835 127.180 120.300 0.075 0.000 2.328 258 Y HA 0.560 5.114 4.550 0.007 0.000 0.333 258 Y C -0.084 175.872 175.900 0.094 0.000 0.958 258 Y CA -0.563 57.593 58.100 0.093 0.000 1.167 258 Y CB 1.450 39.957 38.460 0.079 0.000 1.151 258 Y HN 0.445 nan 8.280 nan 0.000 0.470 259 I N 6.367 126.920 120.570 -0.027 0.000 2.318 259 I HA 0.275 4.449 4.170 0.007 0.000 0.285 259 I C 0.740 176.850 176.117 -0.011 0.000 1.127 259 I CA -0.344 60.968 61.300 0.020 0.000 1.243 259 I CB 0.607 38.589 38.000 -0.031 0.000 1.498 259 I HN 0.876 nan 8.210 nan 0.000 0.535 260 G N 4.382 113.323 108.800 0.235 0.000 2.621 260 G HA2 0.214 4.178 3.960 0.007 0.000 0.306 260 G HA3 0.214 4.178 3.960 0.007 0.000 0.306 260 G C 0.485 175.477 174.900 0.154 0.000 0.893 260 G CA -0.430 44.880 45.100 0.350 0.000 1.486 260 G HN 0.841 nan 8.290 nan 0.000 0.477 261 C N 2.558 121.895 119.300 0.062 0.000 2.865 261 C HA 0.611 5.075 4.460 0.007 0.000 0.545 261 C C 1.164 176.174 174.990 0.034 0.000 1.154 261 C CA -1.332 57.700 59.018 0.022 0.000 1.375 261 C CB -0.903 26.816 27.740 -0.035 0.000 1.627 261 C HN 0.631 nan 8.230 nan 0.000 0.623 262 G N 1.512 110.363 108.800 0.086 0.000 2.333 262 G HA2 0.444 4.408 3.960 0.007 0.000 0.290 262 G HA3 0.444 4.408 3.960 0.007 0.000 0.290 262 G C 0.678 175.615 174.900 0.061 0.000 1.150 262 G CA -0.180 44.974 45.100 0.090 0.000 0.895 262 G HN 0.833 nan 8.290 nan 0.000 0.444 263 E N 2.215 122.444 120.200 0.048 0.000 2.251 263 E HA 0.106 4.460 4.350 0.007 0.000 0.194 263 E C 0.606 177.231 176.600 0.041 0.000 0.964 263 E CA 0.113 56.535 56.400 0.036 0.000 0.868 263 E CB 0.642 30.356 29.700 0.023 0.000 0.828 263 E HN 0.366 nan 8.360 nan 0.000 0.481 264 R N 0.186 120.716 120.500 0.051 0.000 2.628 264 R HA 0.398 4.742 4.340 0.007 0.000 0.288 264 R C 0.263 176.596 176.300 0.054 0.000 0.980 264 R CA -0.092 56.038 56.100 0.050 0.000 0.891 264 R CB 1.978 32.309 30.300 0.053 0.000 1.188 264 R HN 0.243 nan 8.270 nan 0.000 0.450 265 G N 3.271 112.100 108.800 0.048 0.000 2.686 265 G HA2 -0.519 3.445 3.960 0.007 0.000 0.329 265 G HA3 -0.519 3.445 3.960 0.007 0.000 0.329 265 G C 0.690 175.623 174.900 0.055 0.000 1.187 265 G CA 1.171 46.300 45.100 0.048 0.000 0.965 265 G HN 0.844 nan 8.290 nan 0.000 0.549 266 N N 1.711 120.447 118.700 0.060 0.000 2.573 266 N HA 0.161 4.905 4.740 0.007 0.000 0.187 266 N C 1.075 176.637 175.510 0.087 0.000 1.107 266 N CA 1.744 54.834 53.050 0.068 0.000 0.918 266 N CB 0.037 38.563 38.487 0.065 0.000 0.966 266 N HN 0.727 nan 8.380 nan 0.000 0.448 267 E N -0.596 119.659 120.200 0.092 0.000 3.582 267 E HA 0.264 4.618 4.350 0.007 0.000 0.217 267 E C -0.001 176.659 176.600 0.100 0.000 1.092 267 E CA -0.152 56.319 56.400 0.117 0.000 1.365 267 E CB 0.356 30.131 29.700 0.126 0.000 1.278 267 E HN 0.406 nan 8.360 nan 0.000 0.439 268 M N -1.424 118.225 119.600 0.082 0.000 1.593 268 M HA -0.012 4.472 4.480 0.007 0.000 0.222 268 M C 0.568 176.893 176.300 0.041 0.000 1.003 268 M CA 0.685 56.018 55.300 0.055 0.000 0.905 268 M CB 0.910 33.538 32.600 0.046 0.000 1.788 268 M HN 0.052 nan 8.290 nan 0.000 0.664 269 T N -0.029 114.553 114.554 0.048 0.000 3.081 269 T HA 0.112 4.466 4.350 0.007 0.000 0.250 269 T C 0.351 175.086 174.700 0.058 0.000 1.100 269 T CA 0.948 63.073 62.100 0.041 0.000 1.038 269 T CB -0.152 68.737 68.868 0.035 0.000 0.962 269 T HN 0.322 nan 8.240 nan 0.000 0.516 270 D N 0.957 121.406 120.400 0.082 0.000 2.317 270 D HA 0.028 4.672 4.640 0.007 0.000 0.211 270 D C 1.958 178.376 176.300 0.198 0.000 0.966 270 D CA 0.231 54.300 54.000 0.115 0.000 0.876 270 D CB -0.070 40.800 40.800 0.116 0.000 0.927 270 D HN 0.161 nan 8.370 nan 0.000 0.519 271 V N 0.579 120.578 119.914 0.141 0.000 2.323 271 V HA -0.075 4.049 4.120 0.007 0.000 0.244 271 V C 0.916 177.024 176.094 0.023 0.000 1.041 271 V CA 0.589 62.903 62.300 0.024 0.000 1.025 271 V CB -0.211 31.493 31.823 -0.198 0.000 0.656 271 V HN 0.191 nan 8.190 nan 0.000 0.451 272 L N 1.130 122.363 121.223 0.016 0.000 2.380 272 L HA 0.290 4.634 4.340 0.007 0.000 0.273 272 L C 0.690 177.596 176.870 0.060 0.000 1.138 272 L CA 0.162 55.013 54.840 0.019 0.000 0.832 272 L CB 0.023 42.081 42.059 -0.002 0.000 1.124 272 L HN 0.334 nan 8.230 nan 0.000 0.454 273 E N 2.607 122.842 120.200 0.058 0.000 2.586 273 E HA -0.264 4.090 4.350 0.007 0.000 0.259 273 E C 0.295 176.926 176.600 0.052 0.000 1.107 273 E CA 1.402 57.829 56.400 0.046 0.000 0.754 273 E CB -1.314 28.400 29.700 0.024 0.000 1.335 273 E HN 0.919 nan 8.360 nan 0.000 0.411 274 E N -1.855 118.402 120.200 0.095 0.000 2.564 274 E HA 0.162 4.516 4.350 0.007 0.000 0.203 274 E C 1.317 177.923 176.600 0.009 0.000 0.867 274 E CA -0.102 56.320 56.400 0.037 0.000 1.250 274 E CB -0.168 29.550 29.700 0.030 0.000 1.215 274 E HN 0.095 nan 8.360 nan 0.000 0.566 275 F N 1.724 121.629 119.950 -0.075 0.000 2.154 275 F HA -0.135 4.396 4.527 0.007 0.000 0.301 275 F C -0.829 174.919 175.800 -0.085 0.000 1.087 275 F CA 1.374 59.316 58.000 -0.096 0.000 1.274 275 F CB -1.207 37.727 39.000 -0.109 0.000 1.009 275 F HN 0.133 nan 8.300 nan 0.000 0.485 276 P HA -0.146 nan 4.420 nan 0.000 0.222 276 P C 1.100 178.392 177.300 -0.013 0.000 1.147 276 P CA 1.612 64.730 63.100 0.030 0.000 0.790 276 P CB -0.011 31.704 31.700 0.024 0.000 0.780 277 K N -1.350 119.032 120.400 -0.030 0.000 2.352 277 K HA 0.139 4.463 4.320 0.007 0.000 0.194 277 K C 0.691 177.233 176.600 -0.097 0.000 1.038 277 K CA -0.041 56.213 56.287 -0.056 0.000 1.023 277 K CB -0.030 32.440 32.500 -0.049 0.000 0.840 277 K HN 0.202 nan 8.250 nan 0.000 0.519 278 L N 2.770 123.908 121.223 -0.141 0.000 2.525 278 L HA -0.031 4.313 4.340 0.007 0.000 0.278 278 L C 0.458 177.221 176.870 -0.178 0.000 1.218 278 L CA 0.317 55.032 54.840 -0.209 0.000 0.878 278 L CB 0.083 41.937 42.059 -0.343 0.000 1.127 278 L HN -0.081 nan 8.230 nan 0.000 0.492 279 K N 1.961 122.248 120.400 -0.189 0.000 2.110 279 K HA 0.202 4.526 4.320 0.007 0.000 0.263 279 K C -0.658 175.796 176.600 -0.244 0.000 0.975 279 K CA -0.676 55.501 56.287 -0.183 0.000 0.895 279 K CB 1.301 33.707 32.500 -0.158 0.000 1.060 279 K HN 0.410 nan 8.250 nan 0.000 0.448 280 D N 3.215 123.475 120.400 -0.232 0.000 2.365 280 D HA 0.128 4.772 4.640 0.007 0.000 0.237 280 D C -1.506 174.595 176.300 -0.332 0.000 1.190 280 D CA -2.055 51.768 54.000 -0.296 0.000 0.867 280 D CB 1.057 41.721 40.800 -0.227 0.000 1.050 280 D HN 0.093 nan 8.370 nan 0.000 0.491 281 P HA -0.132 nan 4.420 nan 0.000 0.225 281 P C 0.564 177.654 177.300 -0.349 0.000 1.148 281 P CA 0.869 63.674 63.100 -0.492 0.000 0.779 281 P CB 0.319 31.430 31.700 -0.982 0.000 0.780 282 K N -0.363 119.819 120.400 -0.364 0.000 2.296 282 K HA 0.013 4.337 4.320 0.007 0.000 0.200 282 K C 1.688 178.213 176.600 -0.124 0.000 1.048 282 K CA 1.670 57.840 56.287 -0.196 0.000 0.966 282 K CB -0.180 32.205 32.500 -0.192 0.000 0.754 282 K HN 0.287 nan 8.250 nan 0.000 0.466 283 T N -5.212 109.261 114.554 -0.136 0.000 3.041 283 T HA 0.264 4.618 4.350 0.007 0.000 0.276 283 T C 1.445 176.096 174.700 -0.083 0.000 0.948 283 T CA 0.299 62.343 62.100 -0.094 0.000 0.885 283 T CB 0.936 69.749 68.868 -0.091 0.000 1.175 283 T HN 0.225 nan 8.240 nan 0.000 0.529 284 G N 2.186 110.926 108.800 -0.101 0.000 2.328 284 G HA2 -0.311 3.653 3.960 0.007 0.000 0.256 284 G HA3 -0.311 3.653 3.960 0.007 0.000 0.256 284 G C 0.171 175.021 174.900 -0.085 0.000 1.014 284 G CA 0.571 45.621 45.100 -0.084 0.000 0.620 284 G HN 0.734 nan 8.290 nan 0.000 0.530 285 K N 1.414 121.763 120.400 -0.085 0.000 2.120 285 K HA 0.484 4.808 4.320 0.007 0.000 0.245 285 K C -2.428 174.116 176.600 -0.093 0.000 1.024 285 K CA -1.497 54.745 56.287 -0.075 0.000 0.906 285 K CB 0.364 32.826 32.500 -0.063 0.000 1.051 285 K HN 0.102 nan 8.250 nan 0.000 0.491 286 P HA 0.020 nan 4.420 nan 0.000 0.275 286 P C 0.421 177.663 177.300 -0.097 0.000 1.228 286 P CA -0.169 62.880 63.100 -0.085 0.000 0.786 286 P CB 0.568 32.234 31.700 -0.055 0.000 0.927 287 L N 1.611 122.761 121.223 -0.121 0.000 2.079 287 L HA -0.183 4.161 4.340 0.007 0.000 0.210 287 L C 1.778 178.602 176.870 -0.077 0.000 1.081 287 L CA 1.690 56.452 54.840 -0.129 0.000 0.752 287 L CB -0.282 41.679 42.059 -0.164 0.000 0.896 287 L HN 0.413 nan 8.230 nan 0.000 0.433 288 M N -0.842 118.738 119.600 -0.034 0.000 2.358 288 M HA -0.199 4.285 4.480 0.007 0.000 0.264 288 M C 1.705 177.991 176.300 -0.023 0.000 1.064 288 M CA 1.296 56.593 55.300 -0.005 0.000 1.093 288 M CB -0.976 31.636 32.600 0.020 0.000 1.401 288 M HN 0.278 nan 8.290 nan 0.000 0.440 289 E N 0.673 120.851 120.200 -0.037 0.000 2.515 289 E HA -0.135 4.219 4.350 0.007 0.000 0.201 289 E C 1.079 177.636 176.600 -0.073 0.000 1.071 289 E CA 0.388 56.768 56.400 -0.033 0.000 0.880 289 E CB 0.012 29.695 29.700 -0.029 0.000 0.828 289 E HN 0.586 nan 8.360 nan 0.000 0.540 290 R N -1.033 119.400 120.500 -0.111 0.000 2.563 290 R HA 0.195 4.539 4.340 0.007 0.000 0.443 290 R C -0.390 175.795 176.300 -0.193 0.000 0.956 290 R CA -0.239 55.745 56.100 -0.193 0.000 1.141 290 R CB 0.447 30.619 30.300 -0.213 0.000 1.553 290 R HN -0.183 nan 8.270 nan 0.000 0.577 291 T N 0.457 114.945 114.554 -0.110 0.000 2.907 291 T HA 0.516 4.870 4.350 0.007 0.000 0.292 291 T C -0.942 173.755 174.700 -0.006 0.000 1.043 291 T CA -0.616 61.450 62.100 -0.055 0.000 1.003 291 T CB 2.784 71.651 68.868 -0.002 0.000 1.084 291 T HN -0.042 nan 8.240 nan 0.000 0.483 292 V N 2.781 122.725 119.914 0.050 0.000 2.443 292 V HA 0.416 4.540 4.120 0.007 0.000 0.293 292 V C -0.486 175.689 176.094 0.135 0.000 1.021 292 V CA -0.790 61.583 62.300 0.122 0.000 0.848 292 V CB 1.500 33.464 31.823 0.236 0.000 0.998 292 V HN 0.720 nan 8.190 nan 0.000 0.424 293 L N 5.752 127.019 121.223 0.073 0.000 2.292 293 L HA 0.567 4.911 4.340 0.007 0.000 0.284 293 L C -0.574 176.373 176.870 0.128 0.000 1.065 293 L CA -0.317 54.560 54.840 0.062 0.000 0.806 293 L CB 1.489 43.486 42.059 -0.103 0.000 1.175 293 L HN 0.520 nan 8.230 nan 0.000 0.431 294 I N 3.440 124.106 120.570 0.161 0.000 2.411 294 I HA 0.349 4.523 4.170 0.007 0.000 0.284 294 I C 0.238 176.418 176.117 0.106 0.000 1.012 294 I CA -0.293 61.102 61.300 0.158 0.000 1.119 294 I CB 1.761 39.851 38.000 0.151 0.000 1.261 294 I HN 0.607 nan 8.210 nan 0.000 0.448 295 A N 5.077 127.944 122.820 0.078 0.000 2.340 295 A HA 0.570 4.894 4.320 0.007 0.000 0.268 295 A C -0.110 177.498 177.584 0.039 0.000 1.100 295 A CA -0.277 51.787 52.037 0.045 0.000 0.803 295 A CB 0.246 19.259 19.000 0.021 0.000 1.043 295 A HN 0.706 nan 8.150 nan 0.000 0.488 296 N N 0.884 119.600 118.700 0.027 0.000 2.725 296 N HA 0.248 4.992 4.740 0.007 0.000 0.248 296 N C -0.417 175.096 175.510 0.004 0.000 1.402 296 N CA -0.095 52.960 53.050 0.007 0.000 0.766 296 N CB 1.329 39.809 38.487 -0.012 0.000 1.223 296 N HN 0.810 nan 8.380 nan 0.000 0.515 297 T N -2.750 111.808 114.554 0.007 0.000 2.849 297 T HA 0.252 4.606 4.350 0.007 0.000 0.284 297 T C 1.401 176.100 174.700 -0.002 0.000 1.004 297 T CA -0.317 61.789 62.100 0.009 0.000 1.021 297 T CB 1.250 70.125 68.868 0.013 0.000 1.013 297 T HN 0.044 nan 8.240 nan 0.000 0.527 298 S N 0.894 116.597 115.700 0.004 0.000 2.419 298 S HA -0.135 4.339 4.470 0.007 0.000 0.233 298 S C 2.130 176.729 174.600 -0.002 0.000 1.016 298 S CA 0.988 59.187 58.200 -0.002 0.000 0.974 298 S CB -0.740 62.471 63.200 0.019 0.000 0.786 298 S HN 0.906 nan 8.310 nan 0.000 0.492 299 N N 0.730 119.433 118.700 0.006 0.000 2.272 299 N HA -0.137 4.607 4.740 0.007 0.000 0.185 299 N C 0.371 175.880 175.510 -0.001 0.000 1.014 299 N CA 0.719 53.773 53.050 0.006 0.000 0.870 299 N CB -0.116 38.378 38.487 0.011 0.000 0.975 299 N HN 0.387 nan 8.380 nan 0.000 0.433 300 M N 1.518 121.114 119.600 -0.007 0.000 2.274 300 M HA 0.306 4.790 4.480 0.007 0.000 0.344 300 M C -2.128 174.158 176.300 -0.024 0.000 1.161 300 M CA -1.889 53.405 55.300 -0.009 0.000 1.126 300 M CB 1.341 33.938 32.600 -0.005 0.000 1.522 300 M HN -0.022 nan 8.290 nan 0.000 0.461 301 P HA 0.003 nan 4.420 nan 0.000 0.268 301 P C 0.502 177.779 177.300 -0.039 0.000 1.204 301 P CA -0.127 62.956 63.100 -0.028 0.000 0.768 301 P CB 0.549 32.241 31.700 -0.014 0.000 0.842 302 V N 2.678 122.556 119.914 -0.059 0.000 2.688 302 V HA -0.264 3.860 4.120 0.007 0.000 0.256 302 V C 2.406 178.473 176.094 -0.044 0.000 1.084 302 V CA 2.548 64.803 62.300 -0.074 0.000 1.103 302 V CB -1.399 30.360 31.823 -0.108 0.000 0.688 302 V HN 0.682 nan 8.190 nan 0.000 0.480 303 A N -0.201 122.605 122.820 -0.025 0.000 1.930 303 A HA 0.114 4.438 4.320 0.007 0.000 0.215 303 A C 2.382 179.966 177.584 0.000 0.000 1.176 303 A CA 1.457 53.490 52.037 -0.008 0.000 0.632 303 A CB -0.487 18.512 19.000 -0.001 0.000 0.819 303 A HN 0.527 nan 8.150 nan 0.000 0.445 304 A N -0.028 122.791 122.820 -0.002 0.000 1.968 304 A HA -0.063 4.261 4.320 0.007 0.000 0.217 304 A C 2.199 179.784 177.584 0.002 0.000 1.169 304 A CA 1.176 53.217 52.037 0.006 0.000 0.638 304 A CB -0.374 18.631 19.000 0.008 0.000 0.812 304 A HN 0.529 nan 8.150 nan 0.000 0.446 305 R N -0.434 120.056 120.500 -0.017 0.000 2.070 305 R HA -0.132 4.212 4.340 0.007 0.000 0.233 305 R C 2.258 178.534 176.300 -0.040 0.000 1.137 305 R CA 1.317 57.396 56.100 -0.035 0.000 0.945 305 R CB -0.394 29.873 30.300 -0.056 0.000 0.845 305 R HN 0.582 nan 8.270 nan 0.000 0.430 306 E N 1.122 121.307 120.200 -0.024 0.000 2.097 306 E HA -0.201 4.154 4.350 0.007 0.000 0.196 306 E C 1.637 178.289 176.600 0.086 0.000 1.000 306 E CA 1.741 58.145 56.400 0.006 0.000 0.804 306 E CB -0.005 29.709 29.700 0.023 0.000 0.740 306 E HN 0.361 nan 8.360 nan 0.000 0.454 307 A N 0.552 123.430 122.820 0.095 0.000 2.123 307 A HA -0.043 4.281 4.320 0.007 0.000 0.214 307 A C 2.257 179.929 177.584 0.148 0.000 1.152 307 A CA 1.212 53.362 52.037 0.189 0.000 0.728 307 A CB -0.399 18.654 19.000 0.089 0.000 0.814 307 A HN 0.403 nan 8.150 nan 0.000 0.464 308 S N 1.282 116.998 115.700 0.028 0.000 2.383 308 S HA -0.230 4.244 4.470 0.007 0.000 0.229 308 S C 1.921 176.481 174.600 -0.067 0.000 1.030 308 S CA 1.427 59.621 58.200 -0.010 0.000 1.002 308 S CB -1.043 62.139 63.200 -0.029 0.000 0.829 308 S HN 0.871 nan 8.310 nan 0.000 0.467 309 I N -1.954 118.471 120.570 -0.241 0.000 2.439 309 I HA -0.049 4.125 4.170 0.007 0.000 0.251 309 I C 2.164 178.110 176.117 -0.286 0.000 1.139 309 I CA 1.095 62.143 61.300 -0.420 0.000 1.438 309 I CB -0.727 36.670 38.000 -1.005 0.000 1.085 309 I HN 0.090 nan 8.210 nan 0.000 0.427 310 Y N 2.260 122.563 120.300 0.006 0.000 2.242 310 Y HA -0.127 4.426 4.550 0.006 0.000 0.291 310 Y C 2.927 178.886 175.900 0.098 0.000 1.137 310 Y CA 1.865 60.022 58.100 0.096 0.000 1.181 310 Y CB -1.258 37.234 38.460 0.055 0.000 0.989 310 Y HN 0.143 nan 8.280 nan 0.000 0.527 311 T N -0.570 114.092 114.554 0.180 0.000 2.777 311 T HA -0.125 4.229 4.350 0.007 0.000 0.266 311 T C 2.292 177.054 174.700 0.103 0.000 1.040 311 T CA 1.404 63.571 62.100 0.112 0.000 1.141 311 T CB -0.889 68.011 68.868 0.053 0.000 0.868 311 T HN 0.579 nan 8.240 nan 0.000 0.444 312 G N 0.987 109.844 108.800 0.094 0.000 2.421 312 G HA2 -0.133 3.831 3.960 0.007 0.000 0.216 312 G HA3 -0.133 3.831 3.960 0.007 0.000 0.216 312 G C 1.553 176.538 174.900 0.142 0.000 1.171 312 G CA 0.392 45.561 45.100 0.116 0.000 0.775 312 G HN 0.493 nan 8.290 nan 0.000 0.543 313 I N 0.676 121.338 120.570 0.154 0.000 2.439 313 I HA -0.106 4.068 4.170 0.007 0.000 0.251 313 I C 2.772 178.971 176.117 0.137 0.000 1.139 313 I CA 1.235 62.617 61.300 0.137 0.000 1.438 313 I CB 0.041 38.112 38.000 0.119 0.000 1.085 313 I HN 0.119 nan 8.210 nan 0.000 0.427 314 T N 1.272 115.926 114.554 0.167 0.000 2.746 314 T HA -0.143 4.211 4.350 0.007 0.000 0.267 314 T C 1.822 176.606 174.700 0.140 0.000 1.039 314 T CA 1.613 63.806 62.100 0.155 0.000 1.142 314 T CB -0.226 68.768 68.868 0.210 0.000 0.866 314 T HN 0.311 nan 8.240 nan 0.000 0.444 315 I N 1.275 121.943 120.570 0.164 0.000 2.315 315 I HA -0.126 4.048 4.170 0.007 0.000 0.248 315 I C 2.948 179.278 176.117 0.355 0.000 1.117 315 I CA 0.904 62.347 61.300 0.239 0.000 1.404 315 I CB -0.555 37.597 38.000 0.254 0.000 1.071 315 I HN 0.185 nan 8.210 nan 0.000 0.419 316 A N 0.921 123.899 122.820 0.263 0.000 1.865 316 A HA -0.249 4.075 4.320 0.007 0.000 0.217 316 A C 2.214 179.913 177.584 0.191 0.000 1.191 316 A CA 1.861 54.039 52.037 0.233 0.000 0.623 316 A CB -0.700 18.377 19.000 0.129 0.000 0.826 316 A HN 0.434 nan 8.150 nan 0.000 0.444 317 E N -1.735 118.534 120.200 0.116 0.000 2.130 317 E HA -0.253 4.101 4.350 0.007 0.000 0.196 317 E C 1.864 178.482 176.600 0.030 0.000 0.998 317 E CA 1.626 58.052 56.400 0.043 0.000 0.806 317 E CB -0.342 29.361 29.700 0.006 0.000 0.738 317 E HN 0.812 nan 8.360 nan 0.000 0.459 318 Y N 0.205 120.454 120.300 -0.084 0.000 2.200 318 Y HA -0.219 4.335 4.550 0.007 0.000 0.290 318 Y C 1.734 177.509 175.900 -0.208 0.000 1.137 318 Y CA 1.425 59.409 58.100 -0.192 0.000 1.163 318 Y CB -0.300 38.017 38.460 -0.239 0.000 0.988 318 Y HN -0.064 nan 8.280 nan 0.000 0.518 319 F N 0.450 120.334 119.950 -0.110 0.000 2.206 319 F HA -0.075 4.455 4.527 0.006 0.000 0.298 319 F C 2.748 178.509 175.800 -0.065 0.000 1.090 319 F CA 1.697 59.617 58.000 -0.132 0.000 1.323 319 F CB -0.706 38.292 39.000 -0.002 0.000 1.028 319 F HN -0.049 nan 8.300 nan 0.000 0.492 320 R N 0.934 121.503 120.500 0.114 0.000 2.113 320 R HA -0.228 4.116 4.340 0.007 0.000 0.244 320 R C 1.553 177.795 176.300 -0.098 0.000 1.142 320 R CA 2.401 58.505 56.100 0.007 0.000 0.953 320 R CB -0.728 29.559 30.300 -0.022 0.000 0.860 320 R HN 0.164 nan 8.270 nan 0.000 0.438 321 D N 0.407 120.719 120.400 -0.146 0.000 2.265 321 D HA -0.171 4.473 4.640 0.007 0.000 0.208 321 D C 1.791 177.944 176.300 -0.245 0.000 0.977 321 D CA 1.399 55.286 54.000 -0.188 0.000 0.871 321 D CB -0.146 40.537 40.800 -0.196 0.000 0.925 321 D HN 0.468 nan 8.370 nan 0.000 0.485 322 M N -1.259 118.156 119.600 -0.308 0.000 2.558 322 M HA 0.147 4.631 4.480 0.007 0.000 0.255 322 M C 1.237 177.284 176.300 -0.422 0.000 1.113 322 M CA 0.850 55.927 55.300 -0.372 0.000 1.097 322 M CB 0.542 32.884 32.600 -0.431 0.000 1.426 322 M HN 0.091 nan 8.290 nan 0.000 0.488 323 G N -0.295 108.302 108.800 -0.339 0.000 2.154 323 G HA2 -0.203 3.761 3.960 0.007 0.000 0.186 323 G HA3 -0.203 3.761 3.960 0.007 0.000 0.186 323 G C -0.454 174.258 174.900 -0.314 0.000 1.000 323 G CA -0.715 44.192 45.100 -0.323 0.000 0.664 323 G HN 0.327 nan 8.290 nan 0.000 0.513 324 Y N 1.432 121.690 120.300 -0.071 0.000 2.335 324 Y HA 0.524 5.078 4.550 0.006 0.000 0.323 324 Y C 0.576 176.442 175.900 -0.058 0.000 1.224 324 Y CA -1.327 56.742 58.100 -0.052 0.000 1.241 324 Y CB 0.823 39.270 38.460 -0.021 0.000 1.235 324 Y HN 0.039 nan 8.280 nan 0.000 0.492 325 D N 1.800 122.288 120.400 0.146 0.000 2.277 325 D HA 0.317 4.961 4.640 0.007 0.000 0.249 325 D C -0.767 175.550 176.300 0.029 0.000 1.134 325 D CA 0.020 54.047 54.000 0.045 0.000 0.863 325 D CB 1.889 42.690 40.800 0.003 0.000 1.143 325 D HN 0.331 nan 8.370 nan 0.000 0.458 326 V N 0.254 120.177 119.914 0.015 0.000 2.735 326 V HA 0.788 4.912 4.120 0.007 0.000 0.310 326 V C -1.298 174.798 176.094 0.004 0.000 1.061 326 V CA -0.689 61.609 62.300 -0.004 0.000 0.913 326 V CB 1.876 33.715 31.823 0.026 0.000 1.005 326 V HN 0.574 nan 8.190 nan 0.000 0.428 327 A N 5.999 128.821 122.820 0.004 0.000 2.303 327 A HA 0.821 5.145 4.320 0.007 0.000 0.320 327 A C -0.988 176.627 177.584 0.053 0.000 1.192 327 A CA -0.554 51.504 52.037 0.035 0.000 0.821 327 A CB 1.164 20.189 19.000 0.041 0.000 1.188 327 A HN 1.479 nan 8.150 nan 0.000 0.492 328 L N 3.519 124.782 121.223 0.067 0.000 2.305 328 L HA 0.694 5.038 4.340 0.007 0.000 0.284 328 L C -0.582 176.346 176.870 0.096 0.000 1.013 328 L CA -0.172 54.717 54.840 0.081 0.000 0.819 328 L CB 0.921 43.024 42.059 0.074 0.000 1.227 328 L HN 0.720 nan 8.230 nan 0.000 0.417 329 M N 5.736 125.376 119.600 0.066 0.000 2.114 329 M HA 0.606 5.090 4.480 0.007 0.000 0.332 329 M C -0.418 175.904 176.300 0.036 0.000 1.014 329 M CA -0.487 54.843 55.300 0.050 0.000 0.956 329 M CB 1.766 34.287 32.600 -0.131 0.000 1.551 329 M HN 0.719 nan 8.290 nan 0.000 0.427 330 A N 2.721 125.639 122.820 0.163 0.000 2.267 330 A HA 0.499 4.823 4.320 0.007 0.000 0.315 330 A C -0.738 176.750 177.584 -0.160 0.000 1.297 330 A CA -0.634 51.406 52.037 0.005 0.000 0.865 330 A CB 0.473 19.454 19.000 -0.031 0.000 1.165 330 A HN 0.717 nan 8.150 nan 0.000 0.513 331 D N 0.945 121.176 120.400 -0.282 0.000 2.377 331 D HA 0.607 5.251 4.640 0.007 0.000 0.245 331 D C 0.037 176.110 176.300 -0.378 0.000 1.196 331 D CA 0.612 54.246 54.000 -0.611 0.000 0.962 331 D CB 1.264 41.918 40.800 -0.243 0.000 1.127 331 D HN 0.480 nan 8.370 nan 0.000 0.471 332 S N -0.684 114.800 115.700 -0.361 0.000 2.578 332 S HA 0.581 5.055 4.470 0.007 0.000 0.272 332 S C -1.547 172.960 174.600 -0.156 0.000 1.145 332 S CA -0.592 57.479 58.200 -0.216 0.000 0.835 332 S CB 1.144 64.226 63.200 -0.196 0.000 1.104 332 S HN 0.374 nan 8.310 nan 0.000 0.458 333 T N 2.103 116.598 114.554 -0.099 0.000 2.900 333 T HA 0.460 4.814 4.350 0.007 0.000 0.303 333 T C -0.705 173.974 174.700 -0.035 0.000 1.142 333 T CA -0.609 61.459 62.100 -0.052 0.000 1.007 333 T CB 1.505 70.358 68.868 -0.024 0.000 1.156 333 T HN 0.923 nan 8.240 nan 0.000 0.490 334 S N 3.010 118.702 115.700 -0.014 0.000 2.643 334 S HA 0.226 4.700 4.470 0.007 0.000 0.329 334 S C 0.195 174.830 174.600 0.058 0.000 1.193 334 S CA -0.517 57.685 58.200 0.004 0.000 1.293 334 S CB -0.649 62.557 63.200 0.011 0.000 1.205 334 S HN 0.812 nan 8.310 nan 0.000 0.550 335 R N 1.885 122.426 120.500 0.068 0.000 2.774 335 R HA 0.513 4.857 4.340 0.007 0.000 0.272 335 R C -1.222 175.199 176.300 0.201 0.000 1.000 335 R CA -1.225 54.954 56.100 0.132 0.000 0.906 335 R CB 0.814 31.119 30.300 0.008 0.000 1.227 335 R HN 0.648 nan 8.270 nan 0.000 0.468 336 W N 1.349 122.640 121.300 -0.015 0.000 2.120 336 W HA 0.626 5.289 4.660 0.004 0.000 0.371 336 W C -1.043 175.476 176.519 -0.000 0.000 0.865 336 W CA -1.679 55.662 57.345 -0.007 0.000 1.529 336 W CB -0.546 28.913 29.460 -0.001 0.000 1.623 336 W HN 0.604 nan 8.180 nan 0.000 0.325 337 A N 4.653 127.507 122.820 0.057 0.000 2.343 337 A HA 0.523 4.847 4.320 0.007 0.000 0.305 337 A C 0.118 177.742 177.584 0.068 0.000 1.308 337 A CA -0.241 51.797 52.037 0.000 0.000 0.949 337 A CB 0.033 19.020 19.000 -0.022 0.000 1.148 337 A HN 0.592 nan 8.150 nan 0.000 0.545 338 E N 2.248 122.497 120.200 0.081 0.000 2.347 338 E HA 0.594 4.948 4.350 0.007 0.000 0.285 338 E C -0.241 176.430 176.600 0.119 0.000 0.925 338 E CA -0.484 55.993 56.400 0.128 0.000 0.779 338 E CB 1.012 30.813 29.700 0.167 0.000 1.233 338 E HN 2.099 nan 8.360 nan 0.000 0.414 355 G N 2.501 111.282 108.800 -0.033 0.000 2.428 355 G HA2 0.053 4.017 3.960 0.007 0.000 0.290 355 G HA3 0.053 4.017 3.960 0.007 0.000 0.290 355 G C -0.305 174.712 174.900 0.195 0.000 0.996 355 G CA 0.339 45.484 45.100 0.075 0.000 1.406 355 G HN 0.239 nan 8.290 nan 0.000 0.445 356 Y N 4.211 124.516 120.300 0.008 0.000 2.701 356 Y HA 0.127 4.678 4.550 0.002 0.000 0.479 356 Y C 0.305 176.255 175.900 0.083 0.000 1.395 356 Y CA -0.610 57.529 58.100 0.066 0.000 2.112 356 Y CB -0.533 37.951 38.460 0.040 0.000 1.802 356 Y HN 0.417 nan 8.280 nan 0.000 0.674 357 P HA -0.445 nan 4.420 nan 0.000 0.231 357 P C 0.973 178.251 177.300 -0.036 0.000 0.748 357 P CA 3.503 66.605 63.100 0.003 0.000 1.135 357 P CB -1.005 30.724 31.700 0.049 0.000 0.609 358 A N -2.595 120.238 122.820 0.020 0.000 2.076 358 A HA -0.231 4.093 4.320 0.007 0.000 0.220 358 A C 2.206 179.802 177.584 0.021 0.000 1.160 358 A CA 2.098 54.147 52.037 0.021 0.000 0.653 358 A CB -1.418 17.610 19.000 0.047 0.000 0.801 358 A HN 0.415 nan 8.150 nan 0.000 0.455 359 Y N 0.357 120.586 120.300 -0.118 0.000 2.184 359 Y HA -0.068 4.487 4.550 0.008 0.000 0.290 359 Y C 1.783 177.585 175.900 -0.162 0.000 1.129 359 Y CA 1.710 59.736 58.100 -0.123 0.000 1.144 359 Y CB -0.337 38.057 38.460 -0.111 0.000 0.995 359 Y HN 0.198 nan 8.280 nan 0.000 0.513 360 L N 0.767 121.795 121.223 -0.325 0.000 2.017 360 L HA -0.167 4.177 4.340 0.007 0.000 0.208 360 L C 2.803 179.540 176.870 -0.220 0.000 1.073 360 L CA 1.930 56.567 54.840 -0.339 0.000 0.745 360 L CB -1.604 40.281 42.059 -0.291 0.000 0.894 360 L HN 0.272 nan 8.230 nan 0.000 0.432 361 A N -1.030 121.703 122.820 -0.145 0.000 1.940 361 A HA -0.270 4.054 4.320 0.007 0.000 0.219 361 A C 2.615 180.161 177.584 -0.063 0.000 1.176 361 A CA 2.177 54.169 52.037 -0.074 0.000 0.631 361 A CB -0.896 18.074 19.000 -0.049 0.000 0.814 361 A HN 0.429 nan 8.150 nan 0.000 0.446 362 S N -0.886 114.747 115.700 -0.112 0.000 2.406 362 S HA -0.108 4.366 4.470 0.007 0.000 0.228 362 S C 1.972 176.502 174.600 -0.116 0.000 1.020 362 S CA 1.344 59.487 58.200 -0.096 0.000 0.965 362 S CB -0.227 62.917 63.200 -0.093 0.000 0.798 362 S HN 0.515 nan 8.310 nan 0.000 0.488 363 K N 0.658 120.921 120.400 -0.228 0.000 2.167 363 K HA 0.075 4.399 4.320 0.007 0.000 0.203 363 K C 2.022 178.647 176.600 0.042 0.000 1.052 363 K CA 0.535 56.726 56.287 -0.160 0.000 0.956 363 K CB -0.658 31.653 32.500 -0.316 0.000 0.735 363 K HN 0.360 nan 8.250 nan 0.000 0.451 364 L N 1.584 122.832 121.223 0.042 0.000 2.046 364 L HA -0.092 4.252 4.340 0.007 0.000 0.208 364 L C 2.249 179.296 176.870 0.296 0.000 1.077 364 L CA 1.780 56.717 54.840 0.162 0.000 0.747 364 L CB -0.865 41.268 42.059 0.123 0.000 0.896 364 L HN 0.128 nan 8.230 nan 0.000 0.432 365 A N -0.771 122.161 122.820 0.187 0.000 1.892 365 A HA -0.329 3.995 4.320 0.007 0.000 0.218 365 A C 2.340 180.028 177.584 0.174 0.000 1.188 365 A CA 2.108 54.250 52.037 0.174 0.000 0.631 365 A CB -0.823 18.224 19.000 0.078 0.000 0.822 365 A HN 0.629 nan 8.150 nan 0.000 0.447 366 E N -1.384 118.901 120.200 0.141 0.000 2.110 366 E HA -0.203 4.151 4.350 0.007 0.000 0.193 366 E C 1.749 178.454 176.600 0.175 0.000 0.988 366 E CA 1.353 57.834 56.400 0.136 0.000 0.804 366 E CB -0.278 29.487 29.700 0.109 0.000 0.745 366 E HN 0.651 nan 8.360 nan 0.000 0.458 367 F N 0.209 120.211 119.950 0.087 0.000 2.102 367 F HA -0.234 4.296 4.527 0.006 0.000 0.298 367 F C 1.644 177.404 175.800 -0.066 0.000 1.105 367 F CA 1.505 59.496 58.000 -0.015 0.000 1.239 367 F CB -0.540 38.329 39.000 -0.219 0.000 0.991 367 F HN 0.050 nan 8.300 nan 0.000 0.474 368 Y N 0.977 121.122 120.300 -0.258 0.000 2.421 368 Y HA -0.099 4.454 4.550 0.006 0.000 0.292 368 Y C 2.308 178.087 175.900 -0.202 0.000 1.136 368 Y CA 1.344 59.246 58.100 -0.331 0.000 1.255 368 Y CB -0.760 37.658 38.460 -0.070 0.000 0.991 368 Y HN 0.392 nan 8.280 nan 0.000 0.552 369 E N 0.439 120.660 120.200 0.035 0.000 2.418 369 E HA -0.118 4.236 4.350 0.007 0.000 0.197 369 E C 1.547 178.147 176.600 -0.001 0.000 1.026 369 E CA 0.904 57.327 56.400 0.038 0.000 0.862 369 E CB -0.224 29.518 29.700 0.069 0.000 0.799 369 E HN 0.284 nan 8.360 nan 0.000 0.518 370 R N 0.388 120.841 120.500 -0.077 0.000 2.299 370 R HA 0.291 4.635 4.340 0.007 0.000 0.197 370 R C 0.432 176.663 176.300 -0.115 0.000 0.971 370 R CA 0.390 56.451 56.100 -0.065 0.000 1.030 370 R CB 0.095 30.361 30.300 -0.056 0.000 0.932 370 R HN 0.186 nan 8.270 nan 0.000 0.477 371 A N 1.095 123.826 122.820 -0.147 0.000 2.407 371 A HA 0.555 4.879 4.320 0.007 0.000 0.248 371 A C 0.396 177.920 177.584 -0.100 0.000 1.082 371 A CA 0.534 52.503 52.037 -0.113 0.000 0.785 371 A CB 0.533 19.494 19.000 -0.065 0.000 1.020 371 A HN 0.342 nan 8.150 nan 0.000 0.489 372 G N 0.393 109.118 108.800 -0.125 0.000 2.358 372 G HA2 0.424 4.388 3.960 0.007 0.000 0.301 372 G HA3 0.424 4.388 3.960 0.007 0.000 0.301 372 G C -1.091 173.696 174.900 -0.188 0.000 1.539 372 G CA -0.961 44.045 45.100 -0.156 0.000 0.893 372 G HN 0.864 nan 8.290 nan 0.000 0.636 373 R N -0.279 120.115 120.500 -0.178 0.000 2.312 373 R HA 0.721 5.065 4.340 0.007 0.000 0.311 373 R C 0.025 176.198 176.300 -0.212 0.000 1.004 373 R CA -0.495 55.501 56.100 -0.173 0.000 0.902 373 R CB 1.409 31.627 30.300 -0.138 0.000 1.073 373 R HN 1.072 nan 8.270 nan 0.000 0.457 374 V N 1.083 120.858 119.914 -0.231 0.000 2.962 374 V HA 0.513 4.637 4.120 0.007 0.000 0.313 374 V C -0.521 175.457 176.094 -0.193 0.000 1.099 374 V CA -1.054 61.089 62.300 -0.261 0.000 0.971 374 V CB 2.002 33.552 31.823 -0.456 0.000 1.028 374 V HN 0.411 nan 8.190 nan 0.000 0.430 375 V N 3.499 123.321 119.914 -0.154 0.000 2.470 375 V HA 0.380 4.504 4.120 0.007 0.000 0.276 375 V C 1.143 177.162 176.094 -0.125 0.000 1.040 375 V CA 0.721 62.879 62.300 -0.237 0.000 1.008 375 V CB 0.768 32.475 31.823 -0.195 0.000 0.990 375 V HN 1.226 nan 8.190 nan 0.000 0.477 376 T N 3.797 118.249 114.554 -0.169 0.000 2.874 376 T HA 0.592 4.946 4.350 0.007 0.000 0.281 376 T C 0.065 174.724 174.700 -0.068 0.000 0.994 376 T CA -0.821 61.224 62.100 -0.091 0.000 1.015 376 T CB 0.745 69.532 68.868 -0.134 0.000 1.028 376 T HN 0.334 nan 8.240 nan 0.000 0.523 377 L N 1.600 122.799 121.223 -0.041 0.000 2.499 377 L HA 0.493 4.837 4.340 0.007 0.000 0.281 377 L C 1.257 178.091 176.870 -0.059 0.000 1.234 377 L CA 0.776 55.590 54.840 -0.044 0.000 0.839 377 L CB -0.501 41.530 42.059 -0.047 0.000 1.104 377 L HN 1.269 nan 8.230 nan 0.000 0.500 378 G N 1.031 109.806 108.800 -0.041 0.000 2.340 378 G HA2 -0.062 3.902 3.960 0.007 0.000 0.527 378 G HA3 -0.062 3.902 3.960 0.007 0.000 0.527 378 G C -0.073 174.815 174.900 -0.020 0.000 1.381 378 G CA -0.180 44.897 45.100 -0.038 0.000 1.001 378 G HN 0.458 nan 8.290 nan 0.000 0.626 379 S N -0.043 115.650 115.700 -0.012 0.000 2.458 379 S HA 0.120 4.594 4.470 0.007 0.000 0.223 379 S C 0.805 175.416 174.600 0.018 0.000 1.019 379 S CA 1.078 59.281 58.200 0.005 0.000 0.937 379 S CB -0.124 63.078 63.200 0.004 0.000 0.788 379 S HN 0.888 nan 8.310 nan 0.000 0.511 380 D N 0.601 121.005 120.400 0.007 0.000 2.302 380 D HA 0.019 4.663 4.640 0.007 0.000 0.248 380 D C -0.476 175.850 176.300 0.043 0.000 1.094 380 D CA -0.509 53.508 54.000 0.028 0.000 0.897 380 D CB 0.533 41.333 40.800 0.001 0.000 1.200 380 D HN 0.206 nan 8.370 nan 0.000 0.429 381 Y N 1.664 121.949 120.300 -0.025 0.000 2.650 381 Y HA 0.123 4.677 4.550 0.007 0.000 0.331 381 Y C 0.185 176.064 175.900 -0.036 0.000 1.165 381 Y CA 0.358 58.443 58.100 -0.024 0.000 1.473 381 Y CB 0.379 38.828 38.460 -0.018 0.000 1.224 381 Y HN 0.419 nan 8.280 nan 0.000 0.533 382 R N 4.422 124.627 120.500 -0.493 0.000 2.584 382 R HA 0.692 5.036 4.340 0.007 0.000 0.276 382 R C -2.265 173.781 176.300 -0.423 0.000 1.046 382 R CA -0.705 55.197 56.100 -0.330 0.000 0.906 382 R CB 1.494 31.666 30.300 -0.212 0.000 1.215 382 R HN 0.529 nan 8.270 nan 0.000 0.449 383 V N 2.663 122.399 119.914 -0.298 0.000 2.680 383 V HA 0.880 5.004 4.120 0.007 0.000 0.309 383 V C 0.182 176.173 176.094 -0.171 0.000 1.052 383 V CA -0.433 61.721 62.300 -0.243 0.000 0.908 383 V CB 1.866 33.585 31.823 -0.173 0.000 1.001 383 V HN 0.957 nan 8.190 nan 0.000 0.431 384 G N 1.483 110.190 108.800 -0.155 0.000 2.708 384 G HA2 0.705 4.669 3.960 0.007 0.000 0.289 384 G HA3 0.705 4.669 3.960 0.007 0.000 0.289 384 G C -1.455 173.379 174.900 -0.109 0.000 1.416 384 G CA -0.531 44.499 45.100 -0.115 0.000 0.829 384 G HN 0.744 nan 8.290 nan 0.000 0.480 385 S N -1.619 114.038 115.700 -0.071 0.000 2.536 385 S HA 0.638 5.112 4.470 0.007 0.000 0.271 385 S C -1.428 173.144 174.600 -0.047 0.000 1.134 385 S CA -0.431 57.722 58.200 -0.079 0.000 0.897 385 S CB 1.865 65.022 63.200 -0.073 0.000 1.094 385 S HN 0.857 nan 8.310 nan 0.000 0.473 386 V N 3.794 123.670 119.914 -0.063 0.000 2.407 386 V HA 0.542 4.666 4.120 0.007 0.000 0.291 386 V C -0.442 175.628 176.094 -0.041 0.000 1.018 386 V CA -0.605 61.673 62.300 -0.036 0.000 0.842 386 V CB 1.575 33.376 31.823 -0.035 0.000 0.996 386 V HN 0.870 nan 8.190 nan 0.000 0.426 387 S N 3.864 119.556 115.700 -0.012 0.000 2.475 387 S HA 0.689 5.163 4.470 0.007 0.000 0.298 387 S C -0.314 174.317 174.600 0.052 0.000 1.119 387 S CA -0.643 57.564 58.200 0.012 0.000 1.085 387 S CB 1.952 65.165 63.200 0.021 0.000 1.028 387 S HN 0.428 nan 8.310 nan 0.000 0.489 388 V N 4.054 124.015 119.914 0.078 0.000 2.370 388 V HA 0.443 4.567 4.120 0.007 0.000 0.283 388 V C -0.463 175.753 176.094 0.203 0.000 1.023 388 V CA -0.536 61.836 62.300 0.119 0.000 0.857 388 V CB 0.988 32.850 31.823 0.065 0.000 0.985 388 V HN 0.787 nan 8.190 nan 0.000 0.443 389 I N 4.450 125.157 120.570 0.229 0.000 2.359 389 I HA 0.535 4.709 4.170 0.007 0.000 0.284 389 I C 0.795 177.122 176.117 0.351 0.000 1.018 389 I CA -0.133 61.344 61.300 0.295 0.000 1.173 389 I CB 1.528 39.735 38.000 0.345 0.000 1.326 389 I HN 0.695 nan 8.210 nan 0.000 0.462 390 G N 4.660 113.673 108.800 0.354 0.000 2.332 390 G HA2 0.650 4.614 3.960 0.007 0.000 0.310 390 G HA3 0.650 4.614 3.960 0.007 0.000 0.310 390 G C -0.146 174.877 174.900 0.204 0.000 1.123 390 G CA -0.443 44.836 45.100 0.298 0.000 0.873 390 G HN 0.719 nan 8.290 nan 0.000 0.460 391 A N 1.539 124.328 122.820 -0.051 0.000 2.425 391 A HA 0.584 4.908 4.320 0.007 0.000 0.249 391 A C -0.218 177.321 177.584 -0.075 0.000 1.084 391 A CA -0.292 51.612 52.037 -0.221 0.000 0.781 391 A CB 1.217 19.674 19.000 -0.905 0.000 1.019 391 A HN 1.116 nan 8.150 nan 0.000 0.490 392 V N 2.337 122.270 119.914 0.031 0.000 2.525 392 V HA 0.591 4.715 4.120 0.007 0.000 0.299 392 V C -0.676 175.406 176.094 -0.020 0.000 1.034 392 V CA -0.181 62.139 62.300 0.034 0.000 0.863 392 V CB 2.145 34.050 31.823 0.136 0.000 0.999 392 V HN 1.012 nan 8.190 nan 0.000 0.423 393 S N 7.367 122.984 115.700 -0.139 0.000 2.721 393 S HA 0.537 5.011 4.470 0.007 0.000 0.264 393 S C -2.918 171.524 174.600 -0.263 0.000 1.161 393 S CA -1.115 56.963 58.200 -0.203 0.000 1.113 393 S CB 1.562 64.704 63.200 -0.097 0.000 1.079 393 S HN 0.572 nan 8.310 nan 0.000 0.479 394 P HA 0.260 nan 4.420 nan 0.000 0.272 394 P C -1.878 175.316 177.300 -0.177 0.000 1.230 394 P CA -1.227 61.676 63.100 -0.328 0.000 0.788 394 P CB 0.025 31.441 31.700 -0.473 0.000 0.949 395 P HA -0.127 nan 4.420 nan 0.000 0.214 395 P C 0.896 178.176 177.300 -0.034 0.000 1.163 395 P CA 1.711 64.789 63.100 -0.036 0.000 0.889 395 P CB -0.264 31.429 31.700 -0.011 0.000 0.790 396 G N -1.791 106.984 108.800 -0.043 0.000 2.543 396 G HA2 0.385 4.349 3.960 0.007 0.000 0.267 396 G HA3 0.385 4.349 3.960 0.007 0.000 0.267 396 G C 1.294 176.190 174.900 -0.005 0.000 1.406 396 G CA 0.078 45.170 45.100 -0.014 0.000 1.048 396 G HN 0.188 nan 8.290 nan 0.000 0.548 397 G N -0.217 108.610 108.800 0.044 0.000 2.402 397 G HA2 -0.050 3.914 3.960 0.007 0.000 0.216 397 G HA3 -0.050 3.914 3.960 0.007 0.000 0.216 397 G C 0.702 175.717 174.900 0.191 0.000 1.162 397 G CA 1.077 46.245 45.100 0.113 0.000 0.777 397 G HN 0.751 nan 8.290 nan 0.000 0.539 398 D N -0.052 120.427 120.400 0.131 0.000 2.425 398 D HA 0.031 4.675 4.640 0.007 0.000 0.247 398 D C -0.825 175.578 176.300 0.172 0.000 1.147 398 D CA -0.529 53.579 54.000 0.180 0.000 0.879 398 D CB 0.893 41.749 40.800 0.092 0.000 1.179 398 D HN 0.037 nan 8.370 nan 0.000 0.456 399 F N 2.119 122.069 119.950 -0.000 0.000 2.752 399 F HA 0.132 4.663 4.527 0.007 0.000 0.332 399 F C 1.233 177.011 175.800 -0.038 0.000 1.188 399 F CA -0.381 57.610 58.000 -0.016 0.000 1.296 399 F CB -0.087 38.904 39.000 -0.016 0.000 1.526 399 F HN 0.234 nan 8.300 nan 0.000 0.576 400 S N -0.946 114.784 115.700 0.050 0.000 2.965 400 S HA 0.122 4.596 4.470 0.007 0.000 0.165 400 S C 0.890 175.478 174.600 -0.020 0.000 0.735 400 S CA -0.299 57.911 58.200 0.017 0.000 0.985 400 S CB 0.234 63.444 63.200 0.016 0.000 0.675 400 S HN 0.318 nan 8.310 nan 0.000 0.592 401 E N 1.538 121.724 120.200 -0.024 0.000 4.616 401 E HA 0.293 4.647 4.350 0.007 0.000 0.487 401 E C -1.871 174.701 176.600 -0.047 0.000 1.290 401 E CA -0.848 55.535 56.400 -0.028 0.000 3.081 401 E CB -0.912 28.780 29.700 -0.013 0.000 1.792 401 E HN -0.062 nan 8.360 nan 0.000 0.672 402 P HA -0.322 nan 4.420 nan 0.000 0.263 402 P C 1.247 178.517 177.300 -0.051 0.000 0.852 402 P CA 2.695 65.772 63.100 -0.037 0.000 1.080 402 P CB -1.039 30.639 31.700 -0.037 0.000 0.827 403 V N -2.914 116.962 119.914 -0.064 0.000 2.469 403 V HA -0.205 3.919 4.120 0.007 0.000 0.251 403 V C 2.242 178.303 176.094 -0.054 0.000 1.064 403 V CA 2.402 64.669 62.300 -0.056 0.000 1.066 403 V CB -1.634 30.150 31.823 -0.065 0.000 0.667 403 V HN 0.368 nan 8.190 nan 0.000 0.461 404 V N 0.223 120.088 119.914 -0.082 0.000 2.283 404 V HA -0.233 3.891 4.120 0.007 0.000 0.243 404 V C 2.718 178.768 176.094 -0.074 0.000 1.039 404 V CA 2.476 64.732 62.300 -0.073 0.000 1.016 404 V CB -0.257 31.521 31.823 -0.075 0.000 0.650 404 V HN 0.618 nan 8.190 nan 0.000 0.449 405 Q N -0.054 119.710 119.800 -0.059 0.000 2.096 405 Q HA -0.213 4.131 4.340 0.007 0.000 0.204 405 Q C 2.106 178.070 176.000 -0.060 0.000 0.982 405 Q CA 2.060 57.828 55.803 -0.060 0.000 0.850 405 Q CB -0.241 28.472 28.738 -0.042 0.000 0.901 405 Q HN 0.631 nan 8.270 nan 0.000 0.422 406 N N -0.522 118.150 118.700 -0.047 0.000 2.244 406 N HA -0.085 4.659 4.740 0.007 0.000 0.183 406 N C 1.651 177.139 175.510 -0.037 0.000 1.016 406 N CA 1.431 54.460 53.050 -0.035 0.000 0.866 406 N CB -0.270 38.203 38.487 -0.023 0.000 0.980 406 N HN 0.192 nan 8.380 nan 0.000 0.430 407 T N 1.439 115.967 114.554 -0.043 0.000 2.812 407 T HA 0.085 4.439 4.350 0.007 0.000 0.264 407 T C 1.888 176.487 174.700 -0.168 0.000 1.042 407 T CA 0.452 62.506 62.100 -0.077 0.000 1.140 407 T CB -0.045 68.812 68.868 -0.019 0.000 0.870 407 T HN 0.150 nan 8.240 nan 0.000 0.445 408 L N 0.482 121.620 121.223 -0.142 0.000 2.552 408 L HA 0.114 4.458 4.340 0.007 0.000 0.227 408 L C 2.561 179.373 176.870 -0.097 0.000 1.146 408 L CA 0.661 55.415 54.840 -0.143 0.000 0.858 408 L CB -0.306 41.638 42.059 -0.192 0.000 0.969 408 L HN 0.167 nan 8.230 nan 0.000 0.451 409 R N -1.060 119.379 120.500 -0.102 0.000 2.210 409 R HA 0.020 4.364 4.340 0.007 0.000 0.203 409 R C 1.902 178.145 176.300 -0.096 0.000 1.010 409 R CA 0.548 56.596 56.100 -0.086 0.000 1.008 409 R CB 0.361 30.622 30.300 -0.065 0.000 0.923 409 R HN 0.204 nan 8.270 nan 0.000 0.469 410 V N 0.933 120.762 119.914 -0.142 0.000 3.085 410 V HA 0.012 4.136 4.120 0.007 0.000 0.245 410 V C 1.017 176.965 176.094 -0.244 0.000 1.114 410 V CA 0.262 62.461 62.300 -0.168 0.000 1.108 410 V CB 0.574 32.296 31.823 -0.168 0.000 0.798 410 V HN 0.039 nan 8.190 nan 0.000 0.471 411 V N -0.885 118.833 119.914 -0.326 0.000 2.775 411 V HA 0.376 4.500 4.120 0.007 0.000 0.299 411 V C 1.044 177.048 176.094 -0.150 0.000 1.062 411 V CA -0.280 61.837 62.300 -0.305 0.000 1.063 411 V CB 0.985 32.596 31.823 -0.354 0.000 0.994 411 V HN 0.164 nan 8.190 nan 0.000 0.483 412 K N 2.460 122.750 120.400 -0.183 0.000 2.361 412 K HA 0.346 4.670 4.320 0.007 0.000 0.194 412 K C -0.116 176.333 176.600 -0.251 0.000 1.032 412 K CA 0.447 56.566 56.287 -0.280 0.000 1.048 412 K CB 0.857 32.931 32.500 -0.709 0.000 0.842 412 K HN 0.619 nan 8.250 nan 0.000 0.526 413 V N 1.657 121.397 119.914 -0.289 0.000 2.638 413 V HA 0.355 4.479 4.120 0.007 0.000 0.306 413 V C -1.362 174.321 176.094 -0.685 0.000 1.052 413 V CA -1.022 60.988 62.300 -0.484 0.000 0.885 413 V CB 1.929 33.456 31.823 -0.494 0.000 0.999 413 V HN 0.005 nan 8.190 nan 0.000 0.424 414 F N 4.909 124.152 119.950 -1.178 0.000 2.477 414 F HA 0.659 5.191 4.527 0.008 0.000 0.335 414 F C -1.139 174.230 175.800 -0.719 0.000 1.130 414 F CA -1.306 56.135 58.000 -0.931 0.000 0.948 414 F CB 1.417 39.857 39.000 -0.934 0.000 1.154 414 F HN 0.453 nan 8.300 nan 0.000 0.439 415 W N 6.522 127.357 121.300 -0.775 0.000 2.288 415 W HA 0.545 5.210 4.660 0.008 0.000 0.325 415 W C -0.246 175.631 176.519 -1.070 0.000 1.019 415 W CA -1.377 55.531 57.345 -0.727 0.000 1.403 415 W CB 0.959 30.247 29.460 -0.288 0.000 1.226 415 W HN 0.751 nan 8.180 nan 0.000 0.391 416 A N 4.718 126.977 122.820 -0.936 0.000 2.915 416 A HA 0.309 4.633 4.320 0.007 0.000 0.292 416 A C 0.004 177.378 177.584 -0.350 0.000 1.632 416 A CA -0.415 51.113 52.037 -0.848 0.000 1.337 416 A CB -0.481 18.213 19.000 -0.509 0.000 1.111 416 A HN 0.429 nan 8.150 nan 0.000 0.569 417 L N 2.013 123.104 121.223 -0.221 0.000 2.578 417 L HA 0.063 4.407 4.340 0.007 0.000 0.279 417 L C 0.445 177.276 176.870 -0.065 0.000 1.227 417 L CA 0.948 55.759 54.840 -0.049 0.000 0.900 417 L CB 0.055 42.147 42.059 0.055 0.000 1.144 417 L HN 0.618 nan 8.230 nan 0.000 0.496 418 D N 2.848 123.226 120.400 -0.037 0.000 2.542 418 D HA 0.321 4.965 4.640 0.007 0.000 0.252 418 D C 0.567 176.854 176.300 -0.022 0.000 1.222 418 D CA -0.152 53.803 54.000 -0.075 0.000 0.895 418 D CB 1.851 42.564 40.800 -0.145 0.000 1.207 418 D HN 0.563 nan 8.370 nan 0.000 0.558 419 A N 3.657 126.477 122.820 0.000 0.000 1.978 419 A HA -0.213 4.111 4.320 0.007 0.000 0.220 419 A C 1.684 179.273 177.584 0.009 0.000 1.170 419 A CA 1.868 53.926 52.037 0.035 0.000 0.636 419 A CB -0.178 18.853 19.000 0.051 0.000 0.810 419 A HN 0.636 nan 8.150 nan 0.000 0.448 420 D N -1.321 119.060 120.400 -0.032 0.000 2.234 420 D HA -0.061 4.583 4.640 0.007 0.000 0.205 420 D C 1.642 177.903 176.300 -0.065 0.000 0.962 420 D CA 0.489 54.461 54.000 -0.046 0.000 0.855 420 D CB -0.042 40.719 40.800 -0.066 0.000 0.951 420 D HN 0.198 nan 8.370 nan 0.000 0.500 421 L N 0.536 121.706 121.223 -0.089 0.000 2.056 421 L HA 0.117 4.461 4.340 0.007 0.000 0.207 421 L C 2.370 179.153 176.870 -0.145 0.000 1.078 421 L CA 1.527 56.307 54.840 -0.101 0.000 0.749 421 L CB -1.329 40.668 42.059 -0.103 0.000 0.901 421 L HN 0.088 nan 8.230 nan 0.000 0.433 422 A N -0.582 122.180 122.820 -0.098 0.000 1.908 422 A HA -0.233 4.091 4.320 0.007 0.000 0.218 422 A C 2.436 179.983 177.584 -0.061 0.000 1.181 422 A CA 1.695 53.676 52.037 -0.093 0.000 0.627 422 A CB -0.455 18.659 19.000 0.189 0.000 0.818 422 A HN 0.393 nan 8.150 nan 0.000 0.445 423 R N -0.851 119.648 120.500 -0.003 0.000 2.115 423 R HA -0.023 4.321 4.340 0.007 0.000 0.230 423 R C 2.054 178.348 176.300 -0.009 0.000 1.111 423 R CA 1.257 57.371 56.100 0.023 0.000 0.976 423 R CB -0.223 30.092 30.300 0.025 0.000 0.870 423 R HN 0.450 nan 8.270 nan 0.000 0.445 424 R N 0.640 121.111 120.500 -0.048 0.000 2.323 424 R HA 0.084 4.428 4.340 0.007 0.000 0.198 424 R C 0.095 176.341 176.300 -0.090 0.000 0.988 424 R CA 0.108 56.185 56.100 -0.038 0.000 1.041 424 R CB -0.011 30.281 30.300 -0.014 0.000 0.926 424 R HN 0.149 nan 8.270 nan 0.000 0.476 425 R N 0.492 120.853 120.500 -0.232 0.000 3.516 425 R HA -0.192 4.152 4.340 0.007 0.000 0.271 425 R C -0.422 175.546 176.300 -0.554 0.000 1.098 425 R CA 0.549 56.360 56.100 -0.481 0.000 0.732 425 R CB -2.231 28.079 30.300 0.017 0.000 1.152 425 R HN 0.408 nan 8.270 nan 0.000 0.455 426 H N 0.781 119.498 119.070 -0.588 0.000 2.846 426 H HA 0.283 4.843 4.556 0.007 0.000 0.278 426 H C -0.502 174.551 175.328 -0.459 0.000 1.117 426 H CA 0.073 55.926 56.048 -0.324 0.000 1.406 426 H CB -0.071 29.642 29.762 -0.082 0.000 1.445 426 H HN 0.098 nan 8.280 nan 0.000 0.469 427 F N 4.839 124.771 119.950 -0.029 0.000 2.541 427 F HA 0.321 4.852 4.527 0.006 0.000 0.331 427 F C -1.620 174.174 175.800 -0.010 0.000 1.057 427 F CA -2.418 55.620 58.000 0.064 0.000 0.975 427 F CB 0.935 39.998 39.000 0.105 0.000 1.246 427 F HN 0.489 nan 8.300 nan 0.000 0.484 428 P HA -0.223 nan 4.420 nan 0.000 0.258 428 P C -0.553 176.965 177.300 0.364 0.000 1.102 428 P CA 0.377 63.664 63.100 0.311 0.000 0.757 428 P CB -0.114 31.678 31.700 0.154 0.000 0.681 429 A N 4.311 127.349 122.820 0.363 0.000 2.916 429 A HA 0.190 4.514 4.320 0.007 0.000 0.254 429 A C 0.640 178.314 177.584 0.150 0.000 1.544 429 A CA -0.263 51.922 52.037 0.246 0.000 1.224 429 A CB -1.090 18.029 19.000 0.200 0.000 1.012 429 A HN 0.513 nan 8.150 nan 0.000 0.636 430 I N 1.321 122.006 120.570 0.192 0.000 2.301 430 I HA 0.060 4.234 4.170 0.007 0.000 0.292 430 I C 0.410 176.591 176.117 0.107 0.000 1.046 430 I CA -0.500 60.864 61.300 0.107 0.000 1.282 430 I CB 0.639 38.722 38.000 0.138 0.000 1.409 430 I HN 0.311 nan 8.210 nan 0.000 0.484 431 N N 6.786 125.418 118.700 -0.113 0.000 2.438 431 N HA -0.081 4.663 4.740 0.007 0.000 0.267 431 N C 0.465 175.861 175.510 -0.189 0.000 1.222 431 N CA -0.104 52.762 53.050 -0.308 0.000 0.930 431 N CB 0.624 38.894 38.487 -0.361 0.000 1.083 431 N HN 0.624 nan 8.380 nan 0.000 0.476 432 W N 4.174 125.456 121.300 -0.030 0.000 3.047 432 W HA 0.199 4.863 4.660 0.007 0.000 0.250 432 W C 0.470 177.068 176.519 0.132 0.000 1.314 432 W CA -0.413 57.022 57.345 0.149 0.000 1.540 432 W CB 0.133 29.606 29.460 0.022 0.000 1.127 432 W HN 0.295 nan 8.180 nan 0.000 0.679 433 L N 1.217 122.271 121.223 -0.281 0.000 2.515 433 L HA 0.143 4.487 4.340 0.007 0.000 0.223 433 L C 2.280 179.102 176.870 -0.079 0.000 1.079 433 L CA 1.891 56.637 54.840 -0.155 0.000 0.857 433 L CB -1.149 40.732 42.059 -0.296 0.000 1.050 433 L HN 0.296 nan 8.230 nan 0.000 0.476 434 T N -5.810 108.663 114.554 -0.135 0.000 3.001 434 T HA 0.197 4.551 4.350 0.007 0.000 0.251 434 T C 1.033 175.734 174.700 0.002 0.000 1.040 434 T CA -0.083 61.990 62.100 -0.044 0.000 0.985 434 T CB 0.121 68.952 68.868 -0.062 0.000 1.011 434 T HN -0.008 nan 8.240 nan 0.000 0.509 435 S N 1.899 117.444 115.700 -0.258 0.000 2.614 435 S HA 0.606 5.080 4.470 0.007 0.000 0.265 435 S C -0.786 173.638 174.600 -0.293 0.000 1.303 435 S CA -0.621 57.230 58.200 -0.582 0.000 1.000 435 S CB 0.184 62.525 63.200 -1.432 0.000 0.935 435 S HN 0.713 nan 8.310 nan 0.000 0.551 436 Y N -1.769 118.404 120.300 -0.212 0.000 2.641 436 Y HA 0.720 5.273 4.550 0.006 0.000 0.333 436 Y C -0.822 175.212 175.900 0.225 0.000 1.174 436 Y CA -1.089 57.115 58.100 0.174 0.000 1.057 436 Y CB 0.935 39.456 38.460 0.101 0.000 1.322 436 Y HN 0.496 nan 8.280 nan 0.000 0.457 437 S N 2.053 118.066 115.700 0.520 0.000 2.571 437 S HA 0.556 5.030 4.470 0.007 0.000 0.284 437 S C -0.728 174.008 174.600 0.228 0.000 1.128 437 S CA -0.831 57.553 58.200 0.307 0.000 0.970 437 S CB 0.943 64.386 63.200 0.405 0.000 1.039 437 S HN 0.852 nan 8.310 nan 0.000 0.485 438 L N 4.071 125.291 121.223 -0.006 0.000 2.653 438 L HA 0.282 4.626 4.340 0.007 0.000 0.231 438 L C 0.034 176.875 176.870 -0.049 0.000 1.153 438 L CA 0.094 54.898 54.840 -0.061 0.000 0.933 438 L CB -0.291 41.675 42.059 -0.156 0.000 1.175 438 L HN 0.693 nan 8.230 nan 0.000 0.473 439 Y N -1.768 118.632 120.300 0.166 0.000 2.458 439 Y HA 0.106 4.660 4.550 0.007 0.000 0.256 439 Y C 1.994 178.005 175.900 0.185 0.000 1.159 439 Y CA -0.466 57.724 58.100 0.149 0.000 1.261 439 Y CB -0.332 38.209 38.460 0.136 0.000 1.119 439 Y HN -0.105 nan 8.280 nan 0.000 0.524 440 V N 0.058 120.174 119.914 0.336 0.000 2.287 440 V HA -0.295 3.829 4.120 0.007 0.000 0.248 440 V C 1.906 178.195 176.094 0.324 0.000 1.053 440 V CA 2.267 64.772 62.300 0.341 0.000 1.027 440 V CB -0.241 31.723 31.823 0.235 0.000 0.646 440 V HN 0.347 nan 8.190 nan 0.000 0.447 441 D N 0.144 120.689 120.400 0.242 0.000 2.144 441 D HA -0.084 4.560 4.640 0.007 0.000 0.200 441 D C 2.237 178.656 176.300 0.197 0.000 0.978 441 D CA 1.496 55.620 54.000 0.206 0.000 0.833 441 D CB -0.124 40.770 40.800 0.156 0.000 0.961 441 D HN 0.449 nan 8.370 nan 0.000 0.470 442 A N 0.937 123.885 122.820 0.213 0.000 1.940 442 A HA -0.144 4.180 4.320 0.007 0.000 0.219 442 A C 2.357 180.024 177.584 0.139 0.000 1.176 442 A CA 1.928 54.072 52.037 0.178 0.000 0.631 442 A CB -0.458 18.677 19.000 0.226 0.000 0.814 442 A HN 0.262 nan 8.150 nan 0.000 0.446 443 V N -1.787 118.226 119.914 0.165 0.000 3.660 443 V HA 0.036 4.160 4.120 0.007 0.000 0.276 443 V C 1.888 178.059 176.094 0.129 0.000 1.317 443 V CA 1.069 63.437 62.300 0.113 0.000 1.097 443 V CB -0.522 31.351 31.823 0.083 0.000 0.863 443 V HN 0.685 nan 8.190 nan 0.000 0.438 444 K N 0.598 121.082 120.400 0.140 0.000 2.063 444 K HA -0.224 4.100 4.320 0.007 0.000 0.208 444 K C 1.567 178.048 176.600 -0.198 0.000 1.048 444 K CA 2.168 58.462 56.287 0.011 0.000 0.928 444 K CB -0.670 31.941 32.500 0.185 0.000 0.713 444 K HN 0.412 nan 8.250 nan 0.000 0.442 445 D N 0.258 120.671 120.400 0.022 0.000 2.219 445 D HA -0.153 4.491 4.640 0.007 0.000 0.205 445 D C 1.576 177.920 176.300 0.074 0.000 0.970 445 D CA 0.906 54.958 54.000 0.087 0.000 0.851 445 D CB -0.208 40.672 40.800 0.133 0.000 0.943 445 D HN 0.445 nan 8.370 nan 0.000 0.488 446 W N 0.465 121.696 121.300 -0.116 0.000 2.355 446 W HA -0.188 4.476 4.660 0.007 0.000 0.309 446 W C 1.817 178.166 176.519 -0.283 0.000 1.206 446 W CA 1.081 58.303 57.345 -0.204 0.000 1.284 446 W CB -0.570 28.723 29.460 -0.278 0.000 1.145 446 W HN -0.046 nan 8.180 nan 0.000 0.502 447 W N -0.530 120.704 121.300 -0.110 0.000 2.358 447 W HA -0.212 4.452 4.660 0.006 0.000 0.303 447 W C 2.705 179.118 176.519 -0.178 0.000 1.208 447 W CA 1.847 58.989 57.345 -0.338 0.000 1.274 447 W CB -1.067 27.875 29.460 -0.863 0.000 1.138 447 W HN -0.086 nan 8.180 nan 0.000 0.515 448 H N -0.119 119.047 119.070 0.161 0.000 2.357 448 H HA -0.101 4.459 4.556 0.007 0.000 0.301 448 H C 1.961 177.283 175.328 -0.010 0.000 1.082 448 H CA 1.686 57.806 56.048 0.120 0.000 1.342 448 H CB -0.674 29.172 29.762 0.140 0.000 1.389 448 H HN 0.197 nan 8.280 nan 0.000 0.511 449 K N 0.589 121.004 120.400 0.025 0.000 2.167 449 K HA -0.059 4.265 4.320 0.007 0.000 0.203 449 K C 0.977 177.439 176.600 -0.230 0.000 1.052 449 K CA 1.190 57.423 56.287 -0.090 0.000 0.956 449 K CB 0.236 32.673 32.500 -0.105 0.000 0.735 449 K HN 0.228 nan 8.250 nan 0.000 0.451 450 N N -0.432 118.001 118.700 -0.446 0.000 2.414 450 N HA 0.083 4.827 4.740 0.007 0.000 0.177 450 N C 1.167 176.423 175.510 -0.423 0.000 1.062 450 N CA 0.252 52.952 53.050 -0.584 0.000 0.890 450 N CB 0.584 38.365 38.487 -1.177 0.000 1.070 450 N HN 0.077 nan 8.380 nan 0.000 0.454 451 I N -1.104 119.281 120.570 -0.308 0.000 3.650 451 I HA 0.190 4.364 4.170 0.007 0.000 0.261 451 I C -0.295 175.862 176.117 0.067 0.000 1.154 451 I CA 0.738 61.972 61.300 -0.109 0.000 1.418 451 I CB -0.134 37.848 38.000 -0.030 0.000 1.539 451 I HN -0.063 nan 8.210 nan 0.000 0.449 452 D N 1.224 121.733 120.400 0.180 0.000 2.861 452 D HA 0.229 4.873 4.640 0.007 0.000 0.216 452 D C -2.370 174.099 176.300 0.282 0.000 1.323 452 D CA -1.283 52.844 54.000 0.212 0.000 0.917 452 D CB 2.980 43.941 40.800 0.268 0.000 1.582 452 D HN -0.187 nan 8.370 nan 0.000 0.576 453 P HA -0.011 nan 4.420 nan 0.000 0.225 453 P C 0.455 177.713 177.300 -0.071 0.000 1.148 453 P CA 0.928 64.057 63.100 0.048 0.000 0.779 453 P CB 0.401 32.091 31.700 -0.017 0.000 0.780 454 E N -2.882 117.364 120.200 0.077 0.000 2.476 454 E HA -0.026 4.328 4.350 0.007 0.000 0.196 454 E C 1.117 177.810 176.600 0.155 0.000 1.029 454 E CA -0.359 56.064 56.400 0.037 0.000 0.896 454 E CB -0.342 29.363 29.700 0.007 0.000 1.012 454 E HN 0.246 nan 8.360 nan 0.000 0.475 455 W N 2.948 124.360 121.300 0.187 0.000 2.290 455 W HA -0.351 4.312 4.660 0.006 0.000 0.328 455 W C 2.188 178.701 176.519 -0.010 0.000 1.272 455 W CA 2.521 59.908 57.345 0.070 0.000 1.262 455 W CB -0.023 29.486 29.460 0.082 0.000 1.151 455 W HN -0.068 nan 8.180 nan 0.000 0.473 456 K N 0.505 121.043 120.400 0.231 0.000 2.057 456 K HA -0.079 4.245 4.320 0.007 0.000 0.206 456 K C 2.091 178.578 176.600 -0.189 0.000 1.050 456 K CA 2.162 58.370 56.287 -0.132 0.000 0.935 456 K CB -1.101 31.605 32.500 0.343 0.000 0.715 456 K HN 0.144 nan 8.250 nan 0.000 0.439 457 A N 0.686 123.463 122.820 -0.070 0.000 1.877 457 A HA -0.164 4.160 4.320 0.007 0.000 0.216 457 A C 2.275 179.754 177.584 -0.176 0.000 1.186 457 A CA 2.030 54.006 52.037 -0.102 0.000 0.620 457 A CB -0.548 18.412 19.000 -0.067 0.000 0.822 457 A HN 0.400 nan 8.150 nan 0.000 0.443 458 M N -1.246 118.221 119.600 -0.221 0.000 2.086 458 M HA -0.162 4.322 4.480 0.007 0.000 0.261 458 M C 2.468 178.538 176.300 -0.383 0.000 1.067 458 M CA 2.006 57.142 55.300 -0.275 0.000 1.116 458 M CB -0.435 32.002 32.600 -0.271 0.000 1.348 458 M HN 0.554 nan 8.290 nan 0.000 0.407 459 R N 0.797 120.935 120.500 -0.603 0.000 2.080 459 R HA -0.205 4.139 4.340 0.007 0.000 0.236 459 R C 1.430 177.545 176.300 -0.308 0.000 1.137 459 R CA 2.347 58.031 56.100 -0.694 0.000 0.943 459 R CB -0.442 29.143 30.300 -1.190 0.000 0.846 459 R HN 0.299 nan 8.270 nan 0.000 0.431 460 D N 0.446 120.681 120.400 -0.275 0.000 2.123 460 D HA -0.173 4.471 4.640 0.007 0.000 0.196 460 D C 1.796 178.028 176.300 -0.113 0.000 0.992 460 D CA 1.348 55.264 54.000 -0.140 0.000 0.833 460 D CB -0.185 40.548 40.800 -0.112 0.000 0.954 460 D HN 0.317 nan 8.370 nan 0.000 0.455 461 K N 0.531 120.842 120.400 -0.148 0.000 2.057 461 K HA -0.091 4.233 4.320 0.007 0.000 0.207 461 K C 1.990 178.476 176.600 -0.190 0.000 1.049 461 K CA 1.342 57.531 56.287 -0.163 0.000 0.931 461 K CB -0.060 32.337 32.500 -0.171 0.000 0.714 461 K HN 0.043 nan 8.250 nan 0.000 0.440 462 A N 0.774 123.496 122.820 -0.162 0.000 1.898 462 A HA -0.174 4.150 4.320 0.007 0.000 0.216 462 A C 2.066 179.582 177.584 -0.115 0.000 1.181 462 A CA 1.675 53.633 52.037 -0.132 0.000 0.620 462 A CB -0.519 18.448 19.000 -0.055 0.000 0.819 462 A HN 0.463 nan 8.150 nan 0.000 0.442 463 M N 0.422 120.006 119.600 -0.025 0.000 2.086 463 M HA -0.009 4.475 4.480 0.007 0.000 0.261 463 M C 2.141 178.394 176.300 -0.078 0.000 1.067 463 M CA 1.728 56.968 55.300 -0.100 0.000 1.116 463 M CB -0.773 31.822 32.600 -0.009 0.000 1.348 463 M HN 0.360 nan 8.290 nan 0.000 0.407 464 A N -0.185 122.590 122.820 -0.075 0.000 1.940 464 A HA -0.149 4.175 4.320 0.007 0.000 0.219 464 A C 2.122 179.656 177.584 -0.084 0.000 1.176 464 A CA 1.819 53.816 52.037 -0.067 0.000 0.631 464 A CB -1.162 17.794 19.000 -0.073 0.000 0.814 464 A HN 0.563 nan 8.150 nan 0.000 0.446 465 L N -0.384 120.752 121.223 -0.144 0.000 2.093 465 L HA -0.030 4.314 4.340 0.007 0.000 0.208 465 L C 2.234 179.051 176.870 -0.089 0.000 1.085 465 L CA 1.470 56.218 54.840 -0.153 0.000 0.755 465 L CB -0.573 41.325 42.059 -0.268 0.000 0.904 465 L HN 0.408 nan 8.230 nan 0.000 0.435 466 L N -1.136 120.025 121.223 -0.103 0.000 2.093 466 L HA -0.189 4.155 4.340 0.007 0.000 0.208 466 L C 2.657 179.576 176.870 0.081 0.000 1.085 466 L CA 0.817 55.636 54.840 -0.034 0.000 0.755 466 L CB -0.644 41.335 42.059 -0.134 0.000 0.904 466 L HN 0.317 nan 8.230 nan 0.000 0.435 467 Q N 0.171 119.997 119.800 0.043 0.000 2.084 467 Q HA -0.244 4.100 4.340 0.007 0.000 0.202 467 Q C 2.160 178.180 176.000 0.032 0.000 0.978 467 Q CA 1.475 57.305 55.803 0.045 0.000 0.844 467 Q CB -0.260 28.491 28.738 0.022 0.000 0.898 467 Q HN 0.308 nan 8.270 nan 0.000 0.426 468 K N 1.498 121.907 120.400 0.015 0.000 2.057 468 K HA -0.183 4.141 4.320 0.007 0.000 0.207 468 K C 1.880 178.500 176.600 0.032 0.000 1.049 468 K CA 1.679 57.977 56.287 0.018 0.000 0.931 468 K CB -0.182 32.325 32.500 0.011 0.000 0.714 468 K HN 0.270 nan 8.250 nan 0.000 0.440 469 E N -0.236 119.988 120.200 0.040 0.000 2.058 469 E HA -0.222 4.132 4.350 0.007 0.000 0.194 469 E C 1.890 178.528 176.600 0.064 0.000 0.997 469 E CA 1.575 58.009 56.400 0.056 0.000 0.801 469 E CB -0.323 29.416 29.700 0.064 0.000 0.746 469 E HN 0.353 nan 8.360 nan 0.000 0.450 470 S N 0.084 115.831 115.700 0.078 0.000 2.368 470 S HA -0.207 4.267 4.470 0.007 0.000 0.225 470 S C 1.764 176.379 174.600 0.025 0.000 1.030 470 S CA 1.633 59.866 58.200 0.055 0.000 0.999 470 S CB -0.271 62.958 63.200 0.048 0.000 0.844 470 S HN 0.367 nan 8.310 nan 0.000 0.459 471 E N 0.662 120.876 120.200 0.023 0.000 2.051 471 E HA -0.098 4.256 4.350 0.007 0.000 0.192 471 E C 2.162 178.772 176.600 0.017 0.000 0.991 471 E CA 1.500 57.909 56.400 0.014 0.000 0.799 471 E CB -0.303 29.406 29.700 0.014 0.000 0.748 471 E HN 0.485 nan 8.360 nan 0.000 0.449 472 L N 0.790 122.027 121.223 0.024 0.000 2.046 472 L HA -0.242 4.102 4.340 0.007 0.000 0.208 472 L C 2.545 179.429 176.870 0.024 0.000 1.077 472 L CA 1.280 56.136 54.840 0.025 0.000 0.747 472 L CB -0.284 41.794 42.059 0.033 0.000 0.896 472 L HN 0.167 nan 8.230 nan 0.000 0.432 473 Q N -0.740 119.077 119.800 0.027 0.000 2.170 473 Q HA -0.215 4.129 4.340 0.007 0.000 0.203 473 Q C 2.148 178.156 176.000 0.012 0.000 0.976 473 Q CA 1.028 56.846 55.803 0.024 0.000 0.858 473 Q CB -0.019 28.737 28.738 0.031 0.000 0.907 473 Q HN 0.357 nan 8.270 nan 0.000 0.433 474 E N 0.920 121.125 120.200 0.007 0.000 2.047 474 E HA -0.143 4.211 4.350 0.007 0.000 0.191 474 E C 1.921 178.523 176.600 0.003 0.000 0.987 474 E CA 0.928 57.329 56.400 0.000 0.000 0.799 474 E CB -0.107 29.591 29.700 -0.004 0.000 0.752 474 E HN 0.375 nan 8.360 nan 0.000 0.449 475 I N 0.286 120.860 120.570 0.006 0.000 2.264 475 I HA -0.241 3.933 4.170 0.007 0.000 0.248 475 I C 2.281 178.403 176.117 0.008 0.000 1.111 475 I CA 0.675 61.979 61.300 0.007 0.000 1.382 475 I CB -0.063 37.942 38.000 0.009 0.000 1.060 475 I HN -0.063 nan 8.210 nan 0.000 0.418 476 V N 0.365 120.285 119.914 0.011 0.000 3.306 476 V HA -0.112 4.012 4.120 0.007 0.000 0.264 476 V C 2.443 178.542 176.094 0.009 0.000 1.149 476 V CA 1.069 63.377 62.300 0.012 0.000 1.143 476 V CB -0.655 31.177 31.823 0.016 0.000 0.767 476 V HN 0.347 nan 8.190 nan 0.000 0.476 477 R N -0.024 120.481 120.500 0.007 0.000 2.090 477 R HA -0.049 4.295 4.340 0.007 0.000 0.228 477 R C 2.151 178.453 176.300 0.003 0.000 1.110 477 R CA 1.438 57.541 56.100 0.004 0.000 0.973 477 R CB -0.099 30.201 30.300 0.001 0.000 0.869 477 R HN 0.445 nan 8.270 nan 0.000 0.440 478 I N -0.086 120.485 120.570 0.003 0.000 2.162 478 I HA -0.191 3.983 4.170 0.007 0.000 0.238 478 I C 2.031 178.151 176.117 0.004 0.000 1.076 478 I CA 1.078 62.380 61.300 0.003 0.000 1.353 478 I CB -0.003 37.998 38.000 0.002 0.000 1.063 478 I HN 0.086 nan 8.210 nan 0.000 0.408 479 V N -1.550 118.367 119.914 0.005 0.000 3.621 479 V HA 0.551 4.675 4.120 0.007 0.000 0.285 479 V C 0.844 176.942 176.094 0.007 0.000 1.346 479 V CA 0.095 62.398 62.300 0.006 0.000 1.104 479 V CB -0.864 30.962 31.823 0.006 0.000 0.913 479 V HN 0.540 nan 8.190 nan 0.000 0.432 480 G N 1.772 110.577 108.800 0.008 0.000 2.828 480 G HA2 -0.156 3.808 3.960 0.007 0.000 0.463 480 G HA3 -0.156 3.808 3.960 0.007 0.000 0.463 480 G C -1.317 173.589 174.900 0.011 0.000 1.394 480 G CA 0.015 45.120 45.100 0.009 0.000 0.862 480 G HN 0.394 nan 8.290 nan 0.000 0.540 481 P HA 0.170 nan 4.420 nan 0.000 0.252 481 P C 0.647 177.955 177.300 0.013 0.000 1.218 481 P CA 0.973 64.082 63.100 0.015 0.000 0.807 481 P CB 0.341 32.051 31.700 0.016 0.000 1.072 482 D N 1.099 121.506 120.400 0.011 0.000 2.219 482 D HA -0.043 4.601 4.640 0.007 0.000 0.205 482 D C 1.831 178.137 176.300 0.010 0.000 0.970 482 D CA 1.095 55.101 54.000 0.011 0.000 0.851 482 D CB -0.487 40.319 40.800 0.009 0.000 0.943 482 D HN 0.164 nan 8.370 nan 0.000 0.488 483 A N 0.173 122.999 122.820 0.010 0.000 2.251 483 A HA 0.084 4.408 4.320 0.007 0.000 0.209 483 A C 0.590 178.180 177.584 0.010 0.000 1.187 483 A CA -0.240 51.802 52.037 0.009 0.000 0.823 483 A CB -0.122 18.882 19.000 0.008 0.000 0.846 483 A HN 0.035 nan 8.150 nan 0.000 0.486 484 L N 1.374 122.604 121.223 0.012 0.000 2.559 484 L HA 0.210 4.554 4.340 0.007 0.000 0.274 484 L C -2.082 174.795 176.870 0.012 0.000 1.205 484 L CA -1.533 53.315 54.840 0.014 0.000 0.907 484 L CB -0.192 41.878 42.059 0.018 0.000 1.153 484 L HN 0.107 nan 8.230 nan 0.000 0.490 485 P HA 0.142 nan 4.420 nan 0.000 0.274 485 P C 0.687 177.992 177.300 0.009 0.000 1.246 485 P CA -0.516 62.588 63.100 0.007 0.000 0.795 485 P CB 0.674 32.377 31.700 0.006 0.000 1.006 486 E N 0.986 121.187 120.200 0.003 0.000 2.097 486 E HA -0.259 4.095 4.350 0.007 0.000 0.196 486 E C 1.876 178.479 176.600 0.006 0.000 1.000 486 E CA 1.363 57.764 56.400 0.002 0.000 0.804 486 E CB -0.184 29.509 29.700 -0.011 0.000 0.740 486 E HN 0.441 nan 8.360 nan 0.000 0.454 487 R N 0.996 121.497 120.500 0.002 0.000 2.103 487 R HA -0.207 4.137 4.340 0.007 0.000 0.242 487 R C 1.944 178.260 176.300 0.027 0.000 1.142 487 R CA 1.820 57.923 56.100 0.005 0.000 0.960 487 R CB 0.002 30.303 30.300 0.001 0.000 0.858 487 R HN 0.002 nan 8.270 nan 0.000 0.439 488 E N -0.220 119.998 120.200 0.029 0.000 2.112 488 E HA -0.057 4.297 4.350 0.007 0.000 0.190 488 E C 2.081 178.708 176.600 0.046 0.000 0.979 488 E CA 0.968 57.393 56.400 0.040 0.000 0.814 488 E CB 0.100 29.819 29.700 0.032 0.000 0.762 488 E HN 0.294 nan 8.360 nan 0.000 0.460 489 R N 0.005 120.528 120.500 0.038 0.000 2.096 489 R HA -0.076 4.268 4.340 0.007 0.000 0.235 489 R C 2.219 178.554 176.300 0.059 0.000 1.127 489 R CA 1.203 57.328 56.100 0.043 0.000 0.968 489 R CB -0.300 30.019 30.300 0.032 0.000 0.861 489 R HN 0.133 nan 8.270 nan 0.000 0.440 490 A N 1.047 123.902 122.820 0.058 0.000 1.898 490 A HA -0.118 4.206 4.320 0.007 0.000 0.216 490 A C 2.119 179.777 177.584 0.124 0.000 1.181 490 A CA 1.111 53.195 52.037 0.077 0.000 0.620 490 A CB -0.381 18.639 19.000 0.033 0.000 0.819 490 A HN 0.172 nan 8.150 nan 0.000 0.442 491 I N -0.266 120.379 120.570 0.126 0.000 2.226 491 I HA -0.256 3.918 4.170 0.007 0.000 0.245 491 I C 2.339 178.528 176.117 0.121 0.000 1.100 491 I CA 1.017 62.419 61.300 0.171 0.000 1.374 491 I CB -0.260 37.825 38.000 0.141 0.000 1.057 491 I HN 0.293 nan 8.210 nan 0.000 0.413 492 L N -0.091 121.185 121.223 0.088 0.000 2.046 492 L HA -0.229 4.115 4.340 0.007 0.000 0.208 492 L C 2.528 179.440 176.870 0.070 0.000 1.077 492 L CA 0.989 55.870 54.840 0.068 0.000 0.747 492 L CB -0.513 41.579 42.059 0.056 0.000 0.896 492 L HN 0.359 nan 8.230 nan 0.000 0.432 493 L N -0.181 121.095 121.223 0.088 0.000 2.017 493 L HA -0.167 4.177 4.340 0.007 0.000 0.208 493 L C 2.475 179.406 176.870 0.101 0.000 1.073 493 L CA 1.747 56.643 54.840 0.093 0.000 0.745 493 L CB -0.258 41.873 42.059 0.120 0.000 0.894 493 L HN 0.082 nan 8.230 nan 0.000 0.432 494 V N 0.352 120.362 119.914 0.160 0.000 2.515 494 V HA -0.169 3.955 4.120 0.007 0.000 0.250 494 V C 2.892 179.024 176.094 0.064 0.000 1.058 494 V CA 1.289 63.694 62.300 0.176 0.000 1.064 494 V CB -0.996 31.046 31.823 0.365 0.000 0.675 494 V HN 0.540 nan 8.190 nan 0.000 0.461 495 A N 0.416 123.260 122.820 0.040 0.000 1.897 495 A HA -0.197 4.127 4.320 0.007 0.000 0.215 495 A C 2.400 179.952 177.584 -0.054 0.000 1.181 495 A CA 1.733 53.752 52.037 -0.031 0.000 0.620 495 A CB -0.504 18.487 19.000 -0.014 0.000 0.821 495 A HN 0.484 nan 8.150 nan 0.000 0.443 496 R N -0.671 119.821 120.500 -0.013 0.000 2.091 496 R HA -0.129 4.215 4.340 0.007 0.000 0.238 496 R C 2.085 178.361 176.300 -0.040 0.000 1.136 496 R CA 2.019 58.109 56.100 -0.017 0.000 0.959 496 R CB -0.358 29.948 30.300 0.010 0.000 0.856 496 R HN 0.534 nan 8.270 nan 0.000 0.437 497 M N 0.300 119.875 119.600 -0.042 0.000 2.117 497 M HA -0.184 4.300 4.480 0.007 0.000 0.262 497 M C 2.301 178.562 176.300 -0.065 0.000 1.065 497 M CA 1.508 56.765 55.300 -0.072 0.000 1.114 497 M CB -0.235 32.295 32.600 -0.117 0.000 1.361 497 M HN 0.249 nan 8.290 nan 0.000 0.408 498 L N -0.209 120.972 121.223 -0.071 0.000 2.012 498 L HA -0.255 4.089 4.340 0.007 0.000 0.210 498 L C 2.694 179.512 176.870 -0.087 0.000 1.073 498 L CA 1.614 56.407 54.840 -0.079 0.000 0.748 498 L CB -0.385 41.587 42.059 -0.145 0.000 0.891 498 L HN 0.301 nan 8.230 nan 0.000 0.431 499 R N -0.351 120.050 120.500 -0.164 0.000 2.073 499 R HA -0.183 4.161 4.340 0.007 0.000 0.234 499 R C 2.085 178.322 176.300 -0.106 0.000 1.134 499 R CA 1.675 57.658 56.100 -0.195 0.000 0.952 499 R CB -0.251 29.924 30.300 -0.207 0.000 0.850 499 R HN 0.488 nan 8.270 nan 0.000 0.433 500 E N -0.016 120.137 120.200 -0.077 0.000 2.122 500 E HA -0.095 4.259 4.350 0.007 0.000 0.190 500 E C 1.016 177.567 176.600 -0.082 0.000 0.977 500 E CA 0.836 57.190 56.400 -0.076 0.000 0.820 500 E CB 0.178 29.853 29.700 -0.042 0.000 0.770 500 E HN 0.322 nan 8.360 nan 0.000 0.462 501 D N -1.147 119.218 120.400 -0.058 0.000 2.366 501 D HA -0.012 4.632 4.640 0.007 0.000 0.205 501 D C 0.841 177.123 176.300 -0.030 0.000 1.022 501 D CA 0.571 54.536 54.000 -0.059 0.000 0.868 501 D CB 0.306 41.077 40.800 -0.048 0.000 0.953 501 D HN 0.164 nan 8.370 nan 0.000 0.514 502 Y N -0.256 119.966 120.300 -0.130 0.000 2.921 502 Y HA 0.105 4.659 4.550 0.006 0.000 0.246 502 Y C 1.683 177.533 175.900 -0.085 0.000 1.030 502 Y CA -0.015 58.023 58.100 -0.103 0.000 1.338 502 Y CB -0.119 38.300 38.460 -0.067 0.000 1.493 502 Y HN -0.274 nan 8.280 nan 0.000 0.452 503 L N 1.309 122.574 121.223 0.070 0.000 2.017 503 L HA -0.129 4.215 4.340 0.007 0.000 0.208 503 L C 0.647 177.457 176.870 -0.100 0.000 1.073 503 L CA 1.556 56.412 54.840 0.026 0.000 0.745 503 L CB -0.949 41.108 42.059 -0.004 0.000 0.894 503 L HN 0.244 nan 8.230 nan 0.000 0.432 504 Q N 0.259 119.921 119.800 -0.229 0.000 2.337 504 Q HA 0.218 4.562 4.340 0.007 0.000 0.270 504 Q C -0.189 175.703 176.000 -0.179 0.000 1.002 504 Q CA 0.404 56.037 55.803 -0.283 0.000 0.888 504 Q CB 0.646 29.181 28.738 -0.339 0.000 1.222 504 Q HN 0.236 nan 8.270 nan 0.000 0.400 505 Q N 1.593 121.332 119.800 -0.102 0.000 2.345 505 Q HA 0.176 4.520 4.340 0.007 0.000 0.275 505 Q C -1.824 174.180 176.000 0.006 0.000 1.063 505 Q CA -0.627 55.109 55.803 -0.112 0.000 0.819 505 Q CB 1.759 30.408 28.738 -0.149 0.000 1.356 505 Q HN 0.460 nan 8.270 nan 0.000 0.418 506 D N 2.466 122.882 120.400 0.027 0.000 2.467 506 D HA 0.347 4.991 4.640 0.007 0.000 0.220 506 D C 0.291 176.671 176.300 0.133 0.000 1.103 506 D CA 0.036 54.143 54.000 0.177 0.000 0.886 506 D CB 1.378 42.370 40.800 0.320 0.000 1.025 506 D HN 0.673 nan 8.370 nan 0.000 0.514 507 A N 3.322 126.192 122.820 0.083 0.000 2.121 507 A HA -0.101 4.223 4.320 0.007 0.000 0.218 507 A C 1.294 178.749 177.584 -0.215 0.000 1.154 507 A CA 0.734 52.702 52.037 -0.116 0.000 0.679 507 A CB -0.465 18.374 19.000 -0.268 0.000 0.795 507 A HN 0.548 nan 8.150 nan 0.000 0.458 508 F N -0.219 119.751 119.950 0.033 0.000 2.765 508 F HA 0.202 4.733 4.527 0.007 0.000 0.302 508 F C 0.600 176.430 175.800 0.048 0.000 1.111 508 F CA -0.382 57.635 58.000 0.027 0.000 1.359 508 F CB -0.153 38.845 39.000 -0.004 0.000 1.097 508 F HN 0.183 nan 8.300 nan 0.000 0.577 509 D N -0.215 120.318 120.400 0.222 0.000 2.163 509 D HA 0.141 4.785 4.640 0.007 0.000 0.248 509 D C 1.062 177.446 176.300 0.140 0.000 1.035 509 D CA -0.160 53.956 54.000 0.192 0.000 0.872 509 D CB 1.170 42.150 40.800 0.300 0.000 1.183 509 D HN 0.062 nan 8.370 nan 0.000 0.445 510 E N 1.308 121.578 120.200 0.117 0.000 2.118 510 E HA -0.145 4.209 4.350 0.007 0.000 0.195 510 E C 1.635 178.289 176.600 0.090 0.000 0.992 510 E CA 0.880 57.339 56.400 0.099 0.000 0.804 510 E CB 0.258 30.004 29.700 0.076 0.000 0.741 510 E HN 0.346 nan 8.360 nan 0.000 0.458 511 V N 0.529 120.504 119.914 0.102 0.000 2.374 511 V HA -0.140 3.984 4.120 0.007 0.000 0.241 511 V C 1.714 177.811 176.094 0.004 0.000 1.034 511 V CA 1.667 64.007 62.300 0.066 0.000 1.037 511 V CB -0.201 31.681 31.823 0.098 0.000 0.682 511 V HN 0.161 nan 8.190 nan 0.000 0.463 512 D N -0.494 119.927 120.400 0.035 0.000 2.363 512 D HA -0.092 4.552 4.640 0.007 0.000 0.226 512 D C 2.027 178.251 176.300 -0.127 0.000 1.020 512 D CA 0.857 54.804 54.000 -0.089 0.000 0.892 512 D CB 0.094 40.809 40.800 -0.142 0.000 0.900 512 D HN 0.308 nan 8.370 nan 0.000 0.531 513 T N -1.290 113.210 114.554 -0.090 0.000 2.962 513 T HA -0.135 4.219 4.350 0.007 0.000 0.270 513 T C -0.137 174.302 174.700 -0.435 0.000 1.088 513 T CA 0.653 62.672 62.100 -0.135 0.000 1.127 513 T CB -0.143 68.748 68.868 0.038 0.000 0.883 513 T HN 0.189 nan 8.240 nan 0.000 0.493 514 Y N -0.099 119.782 120.300 -0.697 0.000 2.421 514 Y HA 0.505 5.059 4.550 0.007 0.000 0.339 514 Y C -1.278 174.333 175.900 -0.482 0.000 0.996 514 Y CA -1.853 55.704 58.100 -0.904 0.000 1.046 514 Y CB 1.486 38.971 38.460 -1.625 0.000 1.226 514 Y HN -0.036 nan 8.280 nan 0.000 0.445 515 C N 9.942 128.701 119.300 -0.902 0.000 2.335 515 C HA 0.591 5.055 4.460 0.007 0.000 0.318 515 C C -2.564 172.043 174.990 -0.639 0.000 1.150 515 C CA -2.507 56.166 59.018 -0.575 0.000 1.466 515 C CB -0.252 27.238 27.740 -0.417 0.000 2.024 515 C HN 0.677 nan 8.230 nan 0.000 0.429 516 P HA 0.137 nan 4.420 nan 0.000 0.267 516 P C -1.975 175.304 177.300 -0.035 0.000 1.200 516 P CA -0.672 62.344 63.100 -0.139 0.000 0.772 516 P CB 0.293 32.027 31.700 0.057 0.000 0.855 517 P HA -0.262 nan 4.420 nan 0.000 0.217 517 P C 1.458 178.908 177.300 0.250 0.000 1.158 517 P CA 1.678 64.918 63.100 0.234 0.000 0.887 517 P CB -0.132 31.571 31.700 0.005 0.000 0.792 518 E N -0.204 120.070 120.200 0.124 0.000 2.118 518 E HA -0.259 4.095 4.350 0.007 0.000 0.195 518 E C 2.067 178.727 176.600 0.099 0.000 0.992 518 E CA 1.285 57.748 56.400 0.104 0.000 0.804 518 E CB -0.195 29.536 29.700 0.052 0.000 0.741 518 E HN 0.133 nan 8.360 nan 0.000 0.458 519 K N 0.136 120.575 120.400 0.065 0.000 2.103 519 K HA -0.157 4.167 4.320 0.007 0.000 0.204 519 K C 2.223 178.859 176.600 0.060 0.000 1.052 519 K CA 1.218 57.526 56.287 0.034 0.000 0.945 519 K CB 0.071 32.557 32.500 -0.022 0.000 0.722 519 K HN 0.143 nan 8.250 nan 0.000 0.443 520 Q N 0.336 120.188 119.800 0.087 0.000 2.061 520 Q HA -0.160 4.184 4.340 0.007 0.000 0.204 520 Q C 2.183 178.324 176.000 0.234 0.000 0.984 520 Q CA 2.110 57.999 55.803 0.142 0.000 0.846 520 Q CB -0.245 28.591 28.738 0.164 0.000 0.902 520 Q HN 0.373 nan 8.270 nan 0.000 0.421 521 V N -2.153 117.896 119.914 0.226 0.000 2.515 521 V HA -0.156 3.968 4.120 0.007 0.000 0.250 521 V C 1.938 178.100 176.094 0.114 0.000 1.058 521 V CA 1.953 64.362 62.300 0.181 0.000 1.064 521 V CB -1.072 30.901 31.823 0.250 0.000 0.675 521 V HN 0.212 nan 8.190 nan 0.000 0.461 522 T N 0.533 115.152 114.554 0.109 0.000 2.770 522 T HA -0.025 4.329 4.350 0.007 0.000 0.263 522 T C 1.954 176.698 174.700 0.074 0.000 1.039 522 T CA 2.138 64.284 62.100 0.076 0.000 1.142 522 T CB -0.355 68.551 68.868 0.063 0.000 0.868 522 T HN 0.389 nan 8.240 nan 0.000 0.435 523 M N 0.276 119.937 119.600 0.102 0.000 2.144 523 M HA -0.121 4.363 4.480 0.007 0.000 0.260 523 M C 2.419 178.786 176.300 0.110 0.000 1.067 523 M CA 1.558 56.936 55.300 0.130 0.000 1.095 523 M CB -0.408 32.301 32.600 0.182 0.000 1.365 523 M HN 0.207 nan 8.290 nan 0.000 0.406 524 M N 0.102 119.735 119.600 0.056 0.000 2.099 524 M HA -0.122 4.362 4.480 0.007 0.000 0.262 524 M C 2.074 178.312 176.300 -0.103 0.000 1.067 524 M CA 1.812 56.996 55.300 -0.194 0.000 1.124 524 M CB -0.402 32.007 32.600 -0.319 0.000 1.353 524 M HN 0.012 nan 8.290 nan 0.000 0.410 525 R N -0.497 119.985 120.500 -0.030 0.000 2.096 525 R HA -0.142 4.202 4.340 0.007 0.000 0.240 525 R C 2.133 178.449 176.300 0.027 0.000 1.139 525 R CA 1.903 58.002 56.100 -0.001 0.000 0.952 525 R CB -1.297 29.017 30.300 0.023 0.000 0.854 525 R HN 0.369 nan 8.270 nan 0.000 0.436 526 V N 1.577 121.516 119.914 0.042 0.000 2.287 526 V HA -0.254 3.870 4.120 0.007 0.000 0.248 526 V C 2.481 178.635 176.094 0.100 0.000 1.053 526 V CA 1.716 64.059 62.300 0.073 0.000 1.027 526 V CB -0.432 31.429 31.823 0.063 0.000 0.646 526 V HN 0.247 nan 8.190 nan 0.000 0.447 527 L N -1.049 120.203 121.223 0.048 0.000 2.056 527 L HA -0.129 4.215 4.340 0.007 0.000 0.207 527 L C 2.314 179.254 176.870 0.115 0.000 1.078 527 L CA 1.373 56.245 54.840 0.053 0.000 0.749 527 L CB -0.382 41.654 42.059 -0.039 0.000 0.901 527 L HN 0.279 nan 8.230 nan 0.000 0.433 528 L N -0.659 120.592 121.223 0.046 0.000 2.109 528 L HA -0.154 4.190 4.340 0.007 0.000 0.207 528 L C 2.227 179.175 176.870 0.130 0.000 1.086 528 L CA 0.992 55.872 54.840 0.067 0.000 0.760 528 L CB -0.528 41.513 42.059 -0.030 0.000 0.910 528 L HN 0.340 nan 8.230 nan 0.000 0.437 529 N N 0.486 119.240 118.700 0.090 0.000 2.166 529 N HA -0.261 4.483 4.740 0.007 0.000 0.186 529 N C 1.775 177.316 175.510 0.052 0.000 1.019 529 N CA 1.273 54.357 53.050 0.057 0.000 0.856 529 N CB -0.199 38.316 38.487 0.048 0.000 0.993 529 N HN 0.213 nan 8.380 nan 0.000 0.426 530 F N -0.307 119.653 119.950 0.016 0.000 2.234 530 F HA -0.120 4.411 4.527 0.007 0.000 0.299 530 F C 2.058 177.862 175.800 0.006 0.000 1.087 530 F CA 1.099 59.120 58.000 0.036 0.000 1.340 530 F CB -0.438 38.630 39.000 0.114 0.000 1.031 530 F HN 0.151 nan 8.300 nan 0.000 0.500 531 Y N 1.217 121.604 120.300 0.145 0.000 2.114 531 Y HA -0.255 4.299 4.550 0.007 0.000 0.284 531 Y C 2.265 178.112 175.900 -0.088 0.000 1.143 531 Y CA 2.112 60.242 58.100 0.050 0.000 1.135 531 Y CB -0.831 37.652 38.460 0.039 0.000 0.980 531 Y HN 0.006 nan 8.280 nan 0.000 0.499 532 D N 0.369 120.718 120.400 -0.085 0.000 2.126 532 D HA -0.203 4.441 4.640 0.007 0.000 0.190 532 D C 1.989 178.060 176.300 -0.382 0.000 1.001 532 D CA 1.785 55.663 54.000 -0.203 0.000 0.841 532 D CB -0.230 40.524 40.800 -0.076 0.000 0.949 532 D HN 0.285 nan 8.370 nan 0.000 0.446 533 K N 0.294 120.381 120.400 -0.521 0.000 2.097 533 K HA -0.037 4.287 4.320 0.007 0.000 0.206 533 K C 2.210 178.231 176.600 -0.966 0.000 1.049 533 K CA 0.753 56.489 56.287 -0.918 0.000 0.933 533 K CB -1.042 30.457 32.500 -1.669 0.000 0.717 533 K HN 0.179 nan 8.250 nan 0.000 0.442 534 T N 1.790 115.903 114.554 -0.736 0.000 2.708 534 T HA -0.099 4.255 4.350 0.007 0.000 0.266 534 T C 1.840 176.389 174.700 -0.251 0.000 1.037 534 T CA 1.320 63.228 62.100 -0.320 0.000 1.146 534 T CB -0.047 68.718 68.868 -0.171 0.000 0.865 534 T HN 0.035 nan 8.240 nan 0.000 0.435 535 M N 1.065 120.423 119.600 -0.403 0.000 2.254 535 M HA 0.070 4.554 4.480 0.007 0.000 0.265 535 M C 2.199 178.377 176.300 -0.204 0.000 1.066 535 M CA 0.966 56.070 55.300 -0.326 0.000 1.123 535 M CB -1.160 31.157 32.600 -0.471 0.000 1.388 535 M HN 0.330 nan 8.290 nan 0.000 0.425 536 E N 0.115 120.189 120.200 -0.210 0.000 2.110 536 E HA -0.140 4.214 4.350 0.007 0.000 0.193 536 E C 1.933 178.500 176.600 -0.056 0.000 0.988 536 E CA 1.327 57.643 56.400 -0.140 0.000 0.804 536 E CB 0.201 29.822 29.700 -0.131 0.000 0.745 536 E HN 0.444 nan 8.360 nan 0.000 0.458 537 A N 1.109 123.970 122.820 0.069 0.000 1.872 537 A HA -0.127 4.197 4.320 0.007 0.000 0.214 537 A C 2.050 179.673 177.584 0.066 0.000 1.187 537 A CA 0.796 52.986 52.037 0.254 0.000 0.614 537 A CB -0.358 18.886 19.000 0.406 0.000 0.826 537 A HN 0.213 nan 8.150 nan 0.000 0.442 538 I N 1.096 121.665 120.570 -0.001 0.000 2.163 538 I HA -0.240 3.934 4.170 0.007 0.000 0.243 538 I C 1.964 178.051 176.117 -0.050 0.000 1.085 538 I CA 1.261 62.539 61.300 -0.036 0.000 1.347 538 I CB -1.616 36.355 38.000 -0.047 0.000 1.044 538 I HN 0.410 nan 8.210 nan 0.000 0.408 539 N N 0.973 119.635 118.700 -0.065 0.000 2.651 539 N HA -0.137 4.607 4.740 0.007 0.000 0.193 539 N C 0.833 176.295 175.510 -0.081 0.000 1.149 539 N CA 0.596 53.601 53.050 -0.074 0.000 0.933 539 N CB 0.137 38.568 38.487 -0.093 0.000 0.974 539 N HN 0.422 nan 8.380 nan 0.000 0.448 540 R N -1.601 118.854 120.500 -0.074 0.000 2.592 540 R HA 0.155 4.499 4.340 0.007 0.000 0.439 540 R C 0.722 176.989 176.300 -0.055 0.000 0.995 540 R CA 0.333 56.383 56.100 -0.083 0.000 1.141 540 R CB 0.750 30.957 30.300 -0.155 0.000 1.495 540 R HN 0.053 nan 8.270 nan 0.000 0.579 541 G N 0.691 109.452 108.800 -0.065 0.000 2.184 541 G HA2 -0.278 3.686 3.960 0.007 0.000 0.264 541 G HA3 -0.278 3.686 3.960 0.007 0.000 0.264 541 G C 0.251 175.022 174.900 -0.215 0.000 0.975 541 G CA 0.196 45.241 45.100 -0.093 0.000 0.642 541 G HN 0.151 nan 8.290 nan 0.000 0.536 542 V N 3.522 123.306 119.914 -0.217 0.000 2.485 542 V HA 0.303 4.427 4.120 0.007 0.000 0.287 542 V C -0.911 175.011 176.094 -0.286 0.000 1.022 542 V CA -0.756 61.302 62.300 -0.403 0.000 1.067 542 V CB 0.878 32.617 31.823 -0.139 0.000 0.967 542 V HN 0.282 nan 8.190 nan 0.000 0.479 543 P HA 0.041 nan 4.420 nan 0.000 0.268 543 P C 0.704 177.950 177.300 -0.089 0.000 1.205 543 P CA -0.328 62.678 63.100 -0.157 0.000 0.771 543 P CB 1.065 32.697 31.700 -0.112 0.000 0.858 544 L N 3.285 124.484 121.223 -0.040 0.000 2.079 544 L HA -0.213 4.131 4.340 0.007 0.000 0.210 544 L C 2.190 179.063 176.870 0.005 0.000 1.081 544 L CA 1.897 56.734 54.840 -0.004 0.000 0.752 544 L CB -1.029 41.038 42.059 0.013 0.000 0.896 544 L HN 0.352 nan 8.230 nan 0.000 0.433 545 E N -0.616 119.584 120.200 0.001 0.000 2.209 545 E HA -0.300 4.054 4.350 0.007 0.000 0.196 545 E C 1.893 178.497 176.600 0.007 0.000 0.993 545 E CA 1.392 57.798 56.400 0.011 0.000 0.819 545 E CB -0.436 29.273 29.700 0.015 0.000 0.745 545 E HN 0.618 nan 8.360 nan 0.000 0.477 546 E N 0.789 120.985 120.200 -0.007 0.000 2.158 546 E HA 0.006 4.360 4.350 0.007 0.000 0.191 546 E C 1.980 178.543 176.600 -0.061 0.000 0.982 546 E CA 0.517 56.909 56.400 -0.015 0.000 0.823 546 E CB -0.075 29.624 29.700 -0.003 0.000 0.766 546 E HN 0.320 nan 8.360 nan 0.000 0.468 547 I N -0.136 120.401 120.570 -0.054 0.000 2.480 547 I HA -0.064 4.110 4.170 0.007 0.000 0.251 547 I C 2.184 178.340 176.117 0.065 0.000 1.124 547 I CA 0.754 62.014 61.300 -0.065 0.000 1.444 547 I CB -0.186 37.815 38.000 0.001 0.000 1.098 547 I HN 0.100 nan 8.210 nan 0.000 0.428 548 A N 1.496 124.360 122.820 0.072 0.000 2.076 548 A HA -0.222 4.102 4.320 0.007 0.000 0.220 548 A C 2.041 179.654 177.584 0.048 0.000 1.160 548 A CA 1.946 54.030 52.037 0.079 0.000 0.653 548 A CB -0.534 18.498 19.000 0.053 0.000 0.801 548 A HN 0.600 nan 8.150 nan 0.000 0.455 549 K N -1.401 119.012 120.400 0.022 0.000 2.438 549 K HA 0.358 4.682 4.320 0.007 0.000 0.205 549 K C -0.353 176.240 176.600 -0.011 0.000 1.033 549 K CA -0.632 55.659 56.287 0.006 0.000 1.089 549 K CB -0.059 32.442 32.500 0.002 0.000 0.857 549 K HN 0.118 nan 8.250 nan 0.000 0.522 550 L N 3.250 124.461 121.223 -0.019 0.000 2.578 550 L HA 0.063 4.407 4.340 0.007 0.000 0.279 550 L C -1.641 175.225 176.870 -0.006 0.000 1.227 550 L CA -1.460 53.347 54.840 -0.056 0.000 0.900 550 L CB 0.947 42.939 42.059 -0.111 0.000 1.144 550 L HN 0.043 nan 8.230 nan 0.000 0.496 551 P HA -0.135 nan 4.420 nan 0.000 0.218 551 P C 1.769 179.077 177.300 0.013 0.000 1.149 551 P CA 0.687 63.784 63.100 -0.004 0.000 0.817 551 P CB 0.221 31.915 31.700 -0.010 0.000 0.785 552 V N 0.078 120.014 119.914 0.037 0.000 2.469 552 V HA -0.278 3.846 4.120 0.007 0.000 0.251 552 V C 2.370 178.479 176.094 0.024 0.000 1.064 552 V CA 1.713 64.049 62.300 0.061 0.000 1.066 552 V CB -0.748 31.149 31.823 0.124 0.000 0.667 552 V HN 0.036 nan 8.190 nan 0.000 0.461 553 R N 0.219 120.719 120.500 0.000 0.000 2.119 553 R HA -0.274 4.070 4.340 0.007 0.000 0.246 553 R C 2.179 178.422 176.300 -0.095 0.000 1.146 553 R CA 2.239 58.255 56.100 -0.139 0.000 0.962 553 R CB -0.344 29.887 30.300 -0.114 0.000 0.863 553 R HN 0.869 nan 8.270 nan 0.000 0.442 554 E N 0.434 120.611 120.200 -0.038 0.000 2.216 554 E HA -0.137 4.217 4.350 0.007 0.000 0.192 554 E C 1.365 177.962 176.600 -0.004 0.000 0.988 554 E CA 1.274 57.663 56.400 -0.019 0.000 0.834 554 E CB -0.159 29.539 29.700 -0.004 0.000 0.772 554 E HN 0.398 nan 8.360 nan 0.000 0.479 555 E N 0.664 120.863 120.200 -0.001 0.000 2.106 555 E HA -0.069 4.285 4.350 0.007 0.000 0.192 555 E C 2.085 178.686 176.600 0.001 0.000 0.984 555 E CA 1.170 57.578 56.400 0.013 0.000 0.806 555 E CB -0.194 29.519 29.700 0.022 0.000 0.750 555 E HN 0.376 nan 8.360 nan 0.000 0.458 556 I N 1.011 121.562 120.570 -0.033 0.000 2.226 556 I HA -0.178 3.996 4.170 0.007 0.000 0.245 556 I C 2.510 178.591 176.117 -0.060 0.000 1.100 556 I CA 1.187 62.450 61.300 -0.061 0.000 1.374 556 I CB -0.537 37.375 38.000 -0.146 0.000 1.057 556 I HN 0.159 nan 8.210 nan 0.000 0.413 557 G N 0.565 109.333 108.800 -0.053 0.000 2.498 557 G HA2 -0.174 3.790 3.960 0.007 0.000 0.219 557 G HA3 -0.174 3.790 3.960 0.007 0.000 0.219 557 G C 1.744 176.659 174.900 0.025 0.000 1.119 557 G CA 0.266 45.350 45.100 -0.025 0.000 0.766 557 G HN 0.367 nan 8.290 nan 0.000 0.552 558 R N -0.324 120.208 120.500 0.053 0.000 2.397 558 R HA 0.230 4.574 4.340 0.007 0.000 0.241 558 R C 2.431 178.772 176.300 0.068 0.000 0.914 558 R CA 0.246 56.445 56.100 0.165 0.000 1.071 558 R CB -0.092 30.319 30.300 0.185 0.000 1.116 558 R HN 0.554 nan 8.270 nan 0.000 0.524 559 M N 0.969 120.556 119.600 -0.021 0.000 2.279 559 M HA -0.129 4.355 4.480 0.007 0.000 0.264 559 M C 1.749 177.974 176.300 -0.126 0.000 1.062 559 M CA 1.757 57.033 55.300 -0.040 0.000 1.099 559 M CB -0.534 32.051 32.600 -0.024 0.000 1.394 559 M HN -0.104 nan 8.290 nan 0.000 0.426 560 K N 0.387 120.614 120.400 -0.288 0.000 2.281 560 K HA -0.103 4.221 4.320 0.007 0.000 0.203 560 K C 0.866 177.176 176.600 -0.483 0.000 1.046 560 K CA 1.445 57.461 56.287 -0.451 0.000 0.938 560 K CB -0.634 31.476 32.500 -0.649 0.000 0.737 560 K HN 0.390 nan 8.250 nan 0.000 0.458 561 F N 1.366 121.297 119.950 -0.030 0.000 2.789 561 F HA 0.216 4.747 4.527 0.007 0.000 0.300 561 F C 0.551 176.343 175.800 -0.014 0.000 1.132 561 F CA -0.372 57.615 58.000 -0.021 0.000 1.404 561 F CB -0.088 38.904 39.000 -0.013 0.000 1.114 561 F HN 0.040 nan 8.300 nan 0.000 0.584 562 E N 0.700 120.949 120.200 0.081 0.000 2.194 562 E HA 0.206 4.560 4.350 0.007 0.000 0.284 562 E C 1.096 177.712 176.600 0.027 0.000 1.035 562 E CA 0.034 56.468 56.400 0.056 0.000 0.836 562 E CB 0.660 30.382 29.700 0.037 0.000 1.070 562 E HN 0.153 nan 8.360 nan 0.000 0.401 563 R N 2.492 123.014 120.500 0.036 0.000 2.073 563 R HA -0.015 4.329 4.340 0.007 0.000 0.229 563 R C 0.110 176.423 176.300 0.022 0.000 1.120 563 R CA 0.884 56.999 56.100 0.026 0.000 0.967 563 R CB 0.128 30.447 30.300 0.033 0.000 0.862 563 R HN 0.497 nan 8.270 nan 0.000 0.436 564 D N 0.839 121.254 120.400 0.024 0.000 2.359 564 D HA 0.003 4.647 4.640 0.007 0.000 0.250 564 D C 0.971 177.284 176.300 0.021 0.000 1.264 564 D CA 0.047 54.061 54.000 0.022 0.000 0.911 564 D CB 1.283 42.097 40.800 0.023 0.000 1.056 564 D HN -0.178 nan 8.370 nan 0.000 0.499 565 V N 3.400 123.326 119.914 0.020 0.000 2.594 565 V HA -0.239 3.885 4.120 0.007 0.000 0.253 565 V C 2.476 178.585 176.094 0.025 0.000 1.069 565 V CA 1.979 64.292 62.300 0.022 0.000 1.082 565 V CB -0.616 31.222 31.823 0.025 0.000 0.680 565 V HN 0.655 nan 8.190 nan 0.000 0.469 566 S N -0.023 115.691 115.700 0.023 0.000 2.423 566 S HA -0.175 4.299 4.470 0.007 0.000 0.231 566 S C 1.895 176.510 174.600 0.024 0.000 1.014 566 S CA 1.066 59.280 58.200 0.023 0.000 0.965 566 S CB -0.337 62.875 63.200 0.020 0.000 0.785 566 S HN 0.634 nan 8.310 nan 0.000 0.495 567 K N 0.840 121.254 120.400 0.024 0.000 2.103 567 K HA 0.151 4.475 4.320 0.007 0.000 0.204 567 K C 2.009 178.626 176.600 0.028 0.000 1.052 567 K CA 1.327 57.630 56.287 0.026 0.000 0.945 567 K CB -0.373 32.142 32.500 0.026 0.000 0.722 567 K HN 0.444 nan 8.250 nan 0.000 0.443 568 I N 0.665 121.251 120.570 0.026 0.000 2.202 568 I HA -0.242 3.932 4.170 0.007 0.000 0.242 568 I C 2.603 178.741 176.117 0.035 0.000 1.091 568 I CA 1.027 62.344 61.300 0.028 0.000 1.368 568 I CB -0.231 37.782 38.000 0.021 0.000 1.058 568 I HN 0.100 nan 8.210 nan 0.000 0.410 569 R N 1.006 121.526 120.500 0.034 0.000 2.159 569 R HA -0.189 4.155 4.340 0.007 0.000 0.237 569 R C 2.450 178.773 176.300 0.038 0.000 1.131 569 R CA 1.762 57.884 56.100 0.037 0.000 0.982 569 R CB -0.148 30.172 30.300 0.033 0.000 0.868 569 R HN 0.497 nan 8.270 nan 0.000 0.453 570 S N -0.115 115.606 115.700 0.036 0.000 2.453 570 S HA -0.040 4.434 4.470 0.007 0.000 0.231 570 S C 1.936 176.563 174.600 0.045 0.000 1.005 570 S CA 0.480 58.702 58.200 0.036 0.000 0.949 570 S CB -0.236 62.983 63.200 0.031 0.000 0.774 570 S HN 0.344 nan 8.310 nan 0.000 0.510 571 L N 0.627 121.881 121.223 0.051 0.000 2.187 571 L HA -0.072 4.272 4.340 0.007 0.000 0.213 571 L C 2.405 179.327 176.870 0.088 0.000 1.100 571 L CA 1.092 55.972 54.840 0.067 0.000 0.765 571 L CB -0.745 41.353 42.059 0.065 0.000 0.904 571 L HN 0.354 nan 8.230 nan 0.000 0.437 572 I N -0.143 120.471 120.570 0.074 0.000 2.142 572 I HA -0.305 3.869 4.170 0.007 0.000 0.240 572 I C 2.168 178.327 176.117 0.070 0.000 1.078 572 I CA 1.415 62.760 61.300 0.075 0.000 1.343 572 I CB -0.345 37.687 38.000 0.054 0.000 1.046 572 I HN 0.259 nan 8.210 nan 0.000 0.405 573 D N 0.613 121.046 120.400 0.055 0.000 2.144 573 D HA -0.190 4.454 4.640 0.007 0.000 0.200 573 D C 2.072 178.406 176.300 0.056 0.000 0.978 573 D CA 1.116 55.145 54.000 0.048 0.000 0.833 573 D CB -0.163 40.660 40.800 0.037 0.000 0.961 573 D HN 0.265 nan 8.370 nan 0.000 0.470 574 K N 0.313 120.750 120.400 0.062 0.000 2.097 574 K HA -0.087 4.237 4.320 0.007 0.000 0.205 574 K C 1.889 178.545 176.600 0.093 0.000 1.050 574 K CA 1.146 57.471 56.287 0.063 0.000 0.938 574 K CB 0.113 32.648 32.500 0.058 0.000 0.718 574 K HN -0.044 nan 8.250 nan 0.000 0.442 575 T N 1.235 115.873 114.554 0.140 0.000 2.701 575 T HA -0.094 4.260 4.350 0.007 0.000 0.263 575 T C 1.464 176.303 174.700 0.232 0.000 1.040 575 T CA 1.450 63.692 62.100 0.238 0.000 1.147 575 T CB -0.363 68.682 68.868 0.295 0.000 0.865 575 T HN 0.288 nan 8.240 nan 0.000 0.426 576 N N 1.594 120.369 118.700 0.125 0.000 2.036 576 N HA -0.139 4.605 4.740 0.007 0.000 0.195 576 N C 2.003 177.553 175.510 0.067 0.000 1.037 576 N CA 1.611 54.706 53.050 0.074 0.000 0.855 576 N CB -0.432 38.081 38.487 0.043 0.000 1.033 576 N HN 0.713 nan 8.380 nan 0.000 0.423 577 E N 0.852 121.082 120.200 0.050 0.000 2.072 577 E HA -0.170 4.184 4.350 0.007 0.000 0.191 577 E C 1.640 178.230 176.600 -0.016 0.000 0.985 577 E CA 0.860 57.272 56.400 0.021 0.000 0.801 577 E CB -0.536 29.177 29.700 0.021 0.000 0.750 577 E HN 0.429 nan 8.360 nan 0.000 0.452 578 Q N -0.108 119.681 119.800 -0.018 0.000 2.135 578 Q HA -0.130 4.214 4.340 0.007 0.000 0.204 578 Q C 1.942 177.805 176.000 -0.229 0.000 0.981 578 Q CA 1.554 57.296 55.803 -0.102 0.000 0.856 578 Q CB -0.222 28.454 28.738 -0.104 0.000 0.902 578 Q HN 0.302 nan 8.270 nan 0.000 0.425 579 F N 0.965 120.738 119.950 -0.294 0.000 2.163 579 F HA -0.144 4.387 4.527 0.007 0.000 0.297 579 F C 2.424 177.703 175.800 -0.867 0.000 1.094 579 F CA 0.839 58.484 58.000 -0.591 0.000 1.290 579 F CB 0.118 38.736 39.000 -0.637 0.000 1.017 579 F HN -0.000 nan 8.300 nan 0.000 0.483 580 E N 0.604 120.613 120.200 -0.318 0.000 2.097 580 E HA -0.238 4.116 4.350 0.007 0.000 0.196 580 E C 1.886 178.446 176.600 -0.067 0.000 1.000 580 E CA 1.373 57.698 56.400 -0.126 0.000 0.804 580 E CB -0.496 29.227 29.700 0.038 0.000 0.740 580 E HN 0.543 nan 8.360 nan 0.000 0.454 581 E N -0.149 119.999 120.200 -0.087 0.000 2.463 581 E HA -0.150 4.204 4.350 0.007 0.000 0.201 581 E C 1.561 178.131 176.600 -0.050 0.000 1.045 581 E CA 0.195 56.563 56.400 -0.054 0.000 0.872 581 E CB 0.101 29.763 29.700 -0.063 0.000 0.797 581 E HN 0.038 nan 8.360 nan 0.000 0.538 582 L N -1.338 119.820 121.223 -0.109 0.000 2.467 582 L HA 0.128 4.472 4.340 0.007 0.000 0.213 582 L C 1.523 178.521 176.870 0.213 0.000 1.053 582 L CA 0.811 55.645 54.840 -0.009 0.000 0.847 582 L CB -0.021 41.924 42.059 -0.190 0.000 1.075 582 L HN 0.096 nan 8.230 nan 0.000 0.479 583 F N 0.142 120.171 119.950 0.131 0.000 2.134 583 F HA -0.251 4.280 4.527 0.007 0.000 0.299 583 F C 2.526 178.389 175.800 0.105 0.000 1.097 583 F CA 1.138 59.209 58.000 0.119 0.000 1.264 583 F CB -0.185 38.864 39.000 0.081 0.000 1.001 583 F HN 0.047 nan 8.300 nan 0.000 0.479 584 K N 1.681 122.234 120.400 0.254 0.000 1.978 584 K HA -0.278 4.046 4.320 0.007 0.000 0.214 584 K C 2.118 178.766 176.600 0.079 0.000 1.049 584 K CA 1.940 58.307 56.287 0.132 0.000 0.939 584 K CB -0.412 32.134 32.500 0.077 0.000 0.721 584 K HN 0.063 nan 8.250 nan 0.000 0.441 585 K N -0.707 119.714 120.400 0.036 0.000 2.366 585 K HA -0.196 4.128 4.320 0.007 0.000 0.202 585 K C 0.942 177.374 176.600 -0.280 0.000 1.045 585 K CA 1.575 57.794 56.287 -0.114 0.000 0.934 585 K CB -0.041 32.370 32.500 -0.149 0.000 0.746 585 K HN 0.326 nan 8.250 nan 0.000 0.470 586 Y N -1.301 119.036 120.300 0.060 0.000 2.445 586 Y HA 0.235 4.789 4.550 0.007 0.000 0.247 586 Y C 1.322 177.251 175.900 0.048 0.000 1.129 586 Y CA 0.253 58.386 58.100 0.055 0.000 1.251 586 Y CB 1.400 39.902 38.460 0.071 0.000 1.176 586 Y HN 0.227 nan 8.280 nan 0.000 0.522 587 G N 0.684 109.573 108.800 0.149 0.000 2.155 587 G HA2 -0.278 3.686 3.960 0.007 0.000 0.257 587 G HA3 -0.278 3.686 3.960 0.007 0.000 0.257 587 G C 0.621 175.576 174.900 0.093 0.000 0.983 587 G CA 0.156 45.313 45.100 0.095 0.000 0.676 587 G HN 0.609 nan 8.290 nan 0.000 0.528 588 A N 0.000 122.907 122.820 0.145 0.000 2.254 588 A HA 0.000 4.324 4.320 0.007 0.000 0.244 588 A CA 0.000 52.073 52.037 0.060 0.000 0.836 588 A CB 0.000 19.080 19.000 0.133 0.000 0.831 588 A HN 0.000 nan 8.150 nan 0.000 0.486