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 3dt1_1_A DATA FIRST_RESID -3 DATA SEQUENCE HMLEMSQERP TFYRQELNKT IWEVPERYQN LSPVGSGAYG SVCAAFDTKT DATA SEQUENCE GLRVAVKKLS RPFQSIIHAK RTYRELRLLK HMKHENVIGL LDVFTPARSL DATA SEQUENCE EEFNDVYLVT HLMGADLNNI VKCQKLTDDH VQFLIYQILR GLKYIHSADI DATA SEQUENCE IHRDLKPSNL AVNEDCELKI LDFGLARHTD DEMTGYVATR WYRAPEIMLN DATA SEQUENCE WMHYNQTVDI WSVGCIMAEL LTGRTLFPGT DHIDQLKLIL RLVGTPGAEL DATA SEQUENCE LKKISSESAR NYIQSLTQMP KMNFANVFIG ANPLAVDLLE KMLVLDSDKR DATA SEQUENCE ITAAQALAHA YFAQYHDPDD EPVADPYDQS FESRDLLIDE WKSLTYDEVI DATA SEQUENCE SFVPPP 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.326 175.328 -0.003 0.000 0.993 -3 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 -3 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 -2 M N 1.472 121.143 119.600 0.119 0.000 4.047 -2 M HA -0.159 4.328 4.480 0.012 0.000 0.157 -2 M C -1.778 174.552 176.300 0.049 0.000 1.532 -2 M CA 0.575 55.911 55.300 0.060 0.000 1.097 -2 M CB -0.181 32.437 32.600 0.030 0.000 1.346 -2 M HN 0.255 nan 8.290 nan 0.000 0.190 -1 L N 3.373 124.615 121.223 0.033 0.000 2.350 -1 L HA 0.590 4.938 4.340 0.012 0.000 0.260 -1 L C -0.095 176.783 176.870 0.012 0.000 1.015 -1 L CA -1.146 53.706 54.840 0.020 0.000 0.821 -1 L CB 2.226 44.294 42.059 0.015 0.000 1.370 -1 L HN 0.519 nan 8.230 nan 0.000 0.416 0 E N 2.464 122.669 120.200 0.007 0.000 1.941 0 E HA 0.154 4.511 4.350 0.012 0.000 0.275 0 E C 0.493 177.097 176.600 0.006 0.000 1.113 0 E CA -0.314 56.090 56.400 0.005 0.000 0.878 0 E CB 1.200 30.901 29.700 0.001 0.000 1.070 0 E HN 0.465 nan 8.360 nan 0.000 0.399 1 M N 0.234 119.839 119.600 0.008 0.000 2.132 1 M HA -0.045 4.442 4.480 0.012 0.000 0.263 1 M C 0.472 176.778 176.300 0.010 0.000 1.065 1 M CA 1.099 56.404 55.300 0.009 0.000 1.122 1 M CB -0.310 32.295 32.600 0.009 0.000 1.365 1 M HN -0.011 nan 8.290 nan 0.000 0.411 2 S N 0.169 115.875 115.700 0.011 0.000 2.672 2 S HA 0.372 4.849 4.470 0.012 0.000 0.291 2 S C -0.548 174.060 174.600 0.014 0.000 1.145 2 S CA -0.779 57.429 58.200 0.014 0.000 1.013 2 S CB 2.624 65.833 63.200 0.015 0.000 1.017 2 S HN 0.274 nan 8.310 nan 0.000 0.487 3 Q N 2.126 121.937 119.800 0.018 0.000 2.267 3 Q HA 0.246 4.593 4.340 0.012 0.000 0.255 3 Q C -0.686 175.330 176.000 0.027 0.000 0.923 3 Q CA -0.329 55.486 55.803 0.020 0.000 0.925 3 Q CB 0.677 29.430 28.738 0.024 0.000 1.195 3 Q HN 0.584 nan 8.270 nan 0.000 0.417 4 E N 2.933 123.145 120.200 0.021 0.000 2.283 4 E HA 0.179 4.536 4.350 0.012 0.000 0.278 4 E C -0.603 176.019 176.600 0.037 0.000 1.027 4 E CA -0.480 55.934 56.400 0.024 0.000 0.843 4 E CB 1.147 30.851 29.700 0.007 0.000 1.062 4 E HN 0.317 nan 8.360 nan 0.000 0.401 5 R N 4.456 124.991 120.500 0.059 0.000 2.196 5 R HA 0.181 4.528 4.340 0.012 0.000 0.340 5 R C -2.002 174.343 176.300 0.074 0.000 1.043 5 R CA -1.650 54.512 56.100 0.104 0.000 0.883 5 R CB 0.366 30.755 30.300 0.148 0.000 1.078 5 R HN 0.450 nan 8.270 nan 0.000 0.462 6 P HA -0.071 nan 4.420 nan 0.000 0.269 6 P C -0.472 176.750 177.300 -0.131 0.000 1.205 6 P CA 0.069 63.072 63.100 -0.161 0.000 0.780 6 P CB 0.556 32.037 31.700 -0.366 0.000 0.858 7 T N 0.889 115.362 114.554 -0.134 0.000 2.733 7 T HA 0.443 4.800 4.350 0.012 0.000 0.294 7 T C -0.152 174.531 174.700 -0.028 0.000 0.956 7 T CA -0.643 61.464 62.100 0.012 0.000 0.987 7 T CB -0.621 68.263 68.868 0.026 0.000 0.920 7 T HN 0.098 nan 8.240 nan 0.000 0.470 8 F N 3.728 123.698 119.950 0.033 0.000 2.368 8 F HA 0.614 5.148 4.527 0.012 0.000 0.308 8 F C 0.148 176.059 175.800 0.185 0.000 1.198 8 F CA -0.584 57.449 58.000 0.056 0.000 1.130 8 F CB 0.613 39.603 39.000 -0.017 0.000 1.300 8 F HN 0.737 nan 8.300 nan 0.000 0.537 9 Y N -1.843 118.571 120.300 0.190 0.000 2.558 9 Y HA 0.714 5.271 4.550 0.012 0.000 0.333 9 Y C -1.339 174.646 175.900 0.141 0.000 1.125 9 Y CA -2.058 56.117 58.100 0.125 0.000 1.039 9 Y CB 0.989 39.492 38.460 0.071 0.000 1.331 9 Y HN 0.536 nan 8.280 nan 0.000 0.456 10 R N 2.408 122.985 120.500 0.128 0.000 2.674 10 R HA 0.732 5.079 4.340 0.012 0.000 0.266 10 R C -1.275 175.074 176.300 0.082 0.000 1.016 10 R CA -1.057 55.073 56.100 0.050 0.000 1.062 10 R CB 1.865 32.224 30.300 0.098 0.000 1.142 10 R HN 0.904 nan 8.270 nan 0.000 0.517 11 Q N -0.283 119.563 119.800 0.077 0.000 2.574 11 Q HA 0.197 4.544 4.340 0.012 0.000 0.265 11 Q C -1.662 174.400 176.000 0.103 0.000 0.975 11 Q CA -0.869 54.989 55.803 0.091 0.000 0.923 11 Q CB 1.606 30.393 28.738 0.082 0.000 1.518 11 Q HN 0.564 nan 8.270 nan 0.000 0.401 12 E N 2.292 122.540 120.200 0.080 0.000 2.259 12 E HA 0.475 4.832 4.350 0.012 0.000 0.281 12 E C -1.532 175.075 176.600 0.012 0.000 1.027 12 E CA -0.505 55.946 56.400 0.086 0.000 0.838 12 E CB 0.950 30.691 29.700 0.069 0.000 1.066 12 E HN 0.509 nan 8.360 nan 0.000 0.401 13 L N 4.325 125.544 121.223 -0.007 0.000 2.482 13 L HA 0.269 4.616 4.340 0.012 0.000 0.263 13 L C -0.544 176.296 176.870 -0.050 0.000 0.957 13 L CA -0.389 54.344 54.840 -0.178 0.000 0.836 13 L CB 1.715 43.411 42.059 -0.606 0.000 1.324 13 L HN 0.632 nan 8.230 nan 0.000 0.406 14 N N 3.035 121.710 118.700 -0.041 0.000 2.740 14 N HA -0.214 4.533 4.740 0.012 0.000 0.248 14 N C -0.140 175.415 175.510 0.075 0.000 1.062 14 N CA 1.231 54.300 53.050 0.033 0.000 0.704 14 N CB -0.683 37.865 38.487 0.102 0.000 0.968 14 N HN 0.781 nan 8.380 nan 0.000 0.547 15 K N -2.684 117.748 120.400 0.053 0.000 3.020 15 K HA -0.255 4.072 4.320 0.012 0.000 0.266 15 K C 0.139 176.791 176.600 0.086 0.000 1.067 15 K CA 1.542 57.861 56.287 0.055 0.000 0.780 15 K CB -1.406 31.113 32.500 0.031 0.000 1.220 15 K HN 0.552 nan 8.250 nan 0.000 0.483 16 T N -0.304 114.346 114.554 0.159 0.000 2.933 16 T HA 0.500 4.857 4.350 0.012 0.000 0.305 16 T C -0.726 174.169 174.700 0.324 0.000 1.092 16 T CA -0.991 61.226 62.100 0.196 0.000 1.008 16 T CB 1.089 70.073 68.868 0.193 0.000 1.102 16 T HN 0.119 nan 8.240 nan 0.000 0.469 17 I N 4.032 124.730 120.570 0.214 0.000 2.416 17 I HA 0.260 4.437 4.170 0.012 0.000 0.288 17 I C -0.629 175.684 176.117 0.327 0.000 1.051 17 I CA -0.347 61.104 61.300 0.251 0.000 1.375 17 I CB 0.529 38.611 38.000 0.138 0.000 1.407 17 I HN 0.713 nan 8.210 nan 0.000 0.516 18 W N 5.620 126.975 121.300 0.091 0.000 2.296 18 W HA 0.390 5.057 4.660 0.012 0.000 0.316 18 W C 0.374 176.898 176.519 0.007 0.000 1.022 18 W CA -0.577 56.858 57.345 0.150 0.000 1.324 18 W CB 0.635 30.165 29.460 0.118 0.000 1.227 18 W HN 0.412 nan 8.180 nan 0.000 0.409 19 E N 2.953 123.254 120.200 0.168 0.000 2.055 19 E HA 0.391 4.748 4.350 0.012 0.000 0.274 19 E C -0.439 176.129 176.600 -0.054 0.000 0.949 19 E CA -0.388 56.030 56.400 0.031 0.000 0.775 19 E CB 1.071 30.802 29.700 0.052 0.000 1.097 19 E HN 0.345 nan 8.360 nan 0.000 0.404 20 V N 1.273 121.127 119.914 -0.101 0.000 3.102 20 V HA 0.691 4.818 4.120 0.012 0.000 0.312 20 V C -2.810 173.116 176.094 -0.281 0.000 1.135 20 V CA -3.003 59.163 62.300 -0.224 0.000 1.022 20 V CB 1.860 33.593 31.823 -0.150 0.000 1.056 20 V HN 0.396 nan 8.190 nan 0.000 0.436 21 P HA 0.204 nan 4.420 nan 0.000 0.268 21 P C 0.501 177.671 177.300 -0.216 0.000 1.205 21 P CA 0.072 62.701 63.100 -0.784 0.000 0.771 21 P CB 0.340 31.503 31.700 -0.896 0.000 0.858 22 E N 3.813 123.937 120.200 -0.126 0.000 2.455 22 E HA -0.248 4.109 4.350 0.012 0.000 0.202 22 E C 1.320 177.831 176.600 -0.149 0.000 1.045 22 E CA 0.630 57.007 56.400 -0.037 0.000 0.872 22 E CB -0.455 29.163 29.700 -0.137 0.000 0.792 22 E HN 0.459 nan 8.360 nan 0.000 0.542 23 R N 0.528 120.830 120.500 -0.329 0.000 2.115 23 R HA -0.082 4.265 4.340 0.012 0.000 0.226 23 R C 0.027 176.037 176.300 -0.483 0.000 1.100 23 R CA 0.614 56.430 56.100 -0.473 0.000 0.980 23 R CB -0.542 29.340 30.300 -0.697 0.000 0.875 23 R HN 0.121 nan 8.270 nan 0.000 0.445 24 Y N 2.417 122.680 120.300 -0.062 0.000 2.404 24 Y HA 0.251 4.808 4.550 0.011 0.000 0.344 24 Y C 0.460 176.430 175.900 0.117 0.000 0.995 24 Y CA -0.448 57.654 58.100 0.002 0.000 1.201 24 Y CB 0.706 39.182 38.460 0.027 0.000 1.151 24 Y HN 0.028 nan 8.280 nan 0.000 0.517 25 Q N 1.374 121.319 119.800 0.242 0.000 2.495 25 Q HA 0.338 4.685 4.340 0.012 0.000 0.283 25 Q C -0.115 176.034 176.000 0.249 0.000 1.097 25 Q CA -0.990 54.963 55.803 0.250 0.000 0.836 25 Q CB 1.295 30.156 28.738 0.205 0.000 1.426 25 Q HN 0.699 nan 8.270 nan 0.000 0.459 26 N N 0.180 118.995 118.700 0.192 0.000 2.714 26 N HA -0.207 4.540 4.740 0.012 0.000 0.252 26 N C -0.872 174.697 175.510 0.099 0.000 1.014 26 N CA 0.388 53.518 53.050 0.132 0.000 0.735 26 N CB -1.384 37.180 38.487 0.129 0.000 0.924 26 N HN 0.328 nan 8.380 nan 0.000 0.540 27 L N 0.351 121.619 121.223 0.075 0.000 2.410 27 L HA 0.186 4.533 4.340 0.012 0.000 0.273 27 L C 0.882 177.695 176.870 -0.095 0.000 1.144 27 L CA 0.796 55.623 54.840 -0.022 0.000 0.863 27 L CB 1.138 43.139 42.059 -0.097 0.000 1.140 27 L HN 0.221 nan 8.230 nan 0.000 0.463 28 S N 4.904 120.544 115.700 -0.099 0.000 2.594 28 S HA 0.622 5.099 4.470 0.012 0.000 0.296 28 S C -2.657 171.864 174.600 -0.131 0.000 1.124 28 S CA -1.485 56.652 58.200 -0.106 0.000 1.011 28 S CB 1.438 64.612 63.200 -0.043 0.000 1.016 28 S HN 0.240 nan 8.310 nan 0.000 0.485 29 P HA 0.055 nan 4.420 nan 0.000 0.264 29 P C 0.456 177.724 177.300 -0.054 0.000 1.193 29 P CA -0.079 62.942 63.100 -0.132 0.000 0.763 29 P CB 0.639 32.266 31.700 -0.121 0.000 0.810 30 V N 0.950 120.854 119.914 -0.018 0.000 3.451 30 V HA 0.630 4.757 4.120 0.012 0.000 0.288 30 V C 0.626 176.734 176.094 0.023 0.000 1.502 30 V CA 0.565 62.870 62.300 0.008 0.000 1.026 30 V CB 0.092 31.929 31.823 0.024 0.000 0.840 30 V HN 0.662 nan 8.190 nan 0.000 0.437 31 G N 0.067 108.885 108.800 0.030 0.000 2.340 31 G HA2 0.626 4.593 3.960 0.012 0.000 0.299 31 G HA3 0.626 4.593 3.960 0.012 0.000 0.299 31 G C -0.832 174.081 174.900 0.022 0.000 1.291 31 G CA 0.413 45.532 45.100 0.032 0.000 0.841 31 G HN 0.945 nan 8.290 nan 0.000 0.500 32 S N -2.304 113.383 115.700 -0.021 0.000 3.497 32 S HA 0.996 5.473 4.470 0.012 0.000 0.319 32 S C 0.257 174.677 174.600 -0.301 0.000 1.195 32 S CA 0.447 58.577 58.200 -0.117 0.000 1.118 32 S CB 1.231 64.378 63.200 -0.088 0.000 1.495 32 S HN 2.825 nan 8.310 nan 0.000 0.655 33 G N -0.574 108.000 108.800 -0.377 0.000 2.361 33 G HA2 0.559 4.526 3.960 0.012 0.000 0.331 33 G HA3 0.559 4.526 3.960 0.012 0.000 0.331 33 G C 0.222 174.831 174.900 -0.485 0.000 1.324 33 G CA -0.071 44.725 45.100 -0.507 0.000 0.984 33 G HN 1.593 nan 8.290 nan 0.000 0.586 34 A N -0.981 121.649 122.820 -0.317 0.000 2.208 34 A HA 0.405 4.732 4.320 0.012 0.000 0.209 34 A C 1.655 179.169 177.584 -0.116 0.000 1.161 34 A CA 2.075 54.020 52.037 -0.154 0.000 0.782 34 A CB -0.548 18.441 19.000 -0.019 0.000 0.816 34 A HN 1.624 nan 8.150 nan 0.000 0.477 35 Y N -2.713 117.568 120.300 -0.032 0.000 2.503 35 Y HA 0.499 5.057 4.550 0.013 0.000 0.278 35 Y C 0.769 176.602 175.900 -0.112 0.000 1.111 35 Y CA -0.453 57.611 58.100 -0.060 0.000 1.270 35 Y CB -0.393 38.020 38.460 -0.077 0.000 1.063 35 Y HN 0.354 nan 8.280 nan 0.000 0.548 36 G N -0.375 108.166 108.800 -0.431 0.000 2.350 36 G HA2 0.323 4.291 3.960 0.012 0.000 0.304 36 G HA3 0.323 4.291 3.960 0.012 0.000 0.304 36 G C -1.487 173.255 174.900 -0.263 0.000 1.421 36 G CA -0.585 44.373 45.100 -0.237 0.000 0.934 36 G HN 0.174 nan 8.290 nan 0.000 0.632 37 S N -1.663 113.984 115.700 -0.088 0.000 2.687 37 S HA 0.821 5.298 4.470 0.012 0.000 0.283 37 S C -0.063 174.690 174.600 0.255 0.000 1.170 37 S CA -0.605 57.650 58.200 0.092 0.000 1.008 37 S CB 1.762 65.125 63.200 0.271 0.000 1.026 37 S HN 0.969 nan 8.310 nan 0.000 0.541 38 V N 0.802 120.882 119.914 0.277 0.000 2.735 38 V HA 0.520 4.647 4.120 0.012 0.000 0.310 38 V C -0.720 175.496 176.094 0.203 0.000 1.061 38 V CA -0.590 61.881 62.300 0.285 0.000 0.913 38 V CB 1.632 33.562 31.823 0.178 0.000 1.005 38 V HN 0.999 nan 8.190 nan 0.000 0.428 39 C N 3.190 122.605 119.300 0.190 0.000 2.547 39 C HA 0.852 5.319 4.460 0.012 0.000 0.313 39 C C 0.557 175.569 174.990 0.036 0.000 1.191 39 C CA -0.778 58.222 59.018 -0.031 0.000 1.474 39 C CB 1.267 28.793 27.740 -0.357 0.000 2.081 39 C HN 1.035 nan 8.230 nan 0.000 0.476 40 A N 2.299 125.127 122.820 0.014 0.000 2.316 40 A HA 0.928 5.255 4.320 0.012 0.000 0.284 40 A C -0.030 177.595 177.584 0.068 0.000 1.115 40 A CA 0.217 52.286 52.037 0.055 0.000 0.812 40 A CB 0.609 19.639 19.000 0.050 0.000 1.064 40 A HN 1.647 nan 8.150 nan 0.000 0.489 41 A N 0.475 123.369 122.820 0.124 0.000 2.581 41 A HA 0.689 5.016 4.320 0.012 0.000 0.290 41 A C -1.551 176.201 177.584 0.280 0.000 1.119 41 A CA -0.453 51.693 52.037 0.183 0.000 0.670 41 A CB 0.703 19.814 19.000 0.186 0.000 1.280 41 A HN 1.624 nan 8.150 nan 0.000 0.425 42 F N 1.259 121.294 119.950 0.143 0.000 2.426 42 F HA 0.583 5.118 4.527 0.012 0.000 0.348 42 F C -0.437 175.460 175.800 0.162 0.000 1.124 42 F CA -1.176 56.900 58.000 0.127 0.000 1.008 42 F CB 1.535 40.581 39.000 0.078 0.000 1.139 42 F HN 0.516 nan 8.300 nan 0.000 0.452 43 D N 4.198 124.300 120.400 -0.496 0.000 2.494 43 D HA 0.090 4.737 4.640 0.012 0.000 0.217 43 D C 1.390 177.131 176.300 -0.933 0.000 1.153 43 D CA 0.276 53.977 54.000 -0.499 0.000 0.954 43 D CB 0.674 41.406 40.800 -0.114 0.000 1.034 43 D HN 0.687 nan 8.370 nan 0.000 0.518 44 T N 1.070 115.049 114.554 -0.960 0.000 2.760 44 T HA -0.327 4.030 4.350 0.012 0.000 0.269 44 T C 1.776 176.264 174.700 -0.354 0.000 1.047 44 T CA 1.359 63.079 62.100 -0.633 0.000 1.139 44 T CB -0.113 68.599 68.868 -0.259 0.000 0.855 44 T HN 0.222 nan 8.240 nan 0.000 0.471 45 K N 1.957 122.147 120.400 -0.350 0.000 2.097 45 K HA -0.060 4.267 4.320 0.012 0.000 0.206 45 K C 2.225 178.730 176.600 -0.158 0.000 1.049 45 K CA 1.973 58.121 56.287 -0.231 0.000 0.933 45 K CB -0.653 31.692 32.500 -0.259 0.000 0.717 45 K HN 0.670 nan 8.250 nan 0.000 0.442 46 T N -4.925 109.525 114.554 -0.172 0.000 3.040 46 T HA 0.276 4.633 4.350 0.012 0.000 0.266 46 T C 1.248 175.929 174.700 -0.032 0.000 1.005 46 T CA 0.292 62.348 62.100 -0.074 0.000 0.906 46 T CB 0.325 69.173 68.868 -0.032 0.000 1.082 46 T HN 0.292 nan 8.240 nan 0.000 0.531 47 G N 1.540 110.280 108.800 -0.101 0.000 2.175 47 G HA2 -0.231 3.736 3.960 0.012 0.000 0.265 47 G HA3 -0.231 3.736 3.960 0.012 0.000 0.265 47 G C -0.072 174.993 174.900 0.275 0.000 0.979 47 G CA 0.523 45.708 45.100 0.142 0.000 0.663 47 G HN 0.646 nan 8.290 nan 0.000 0.533 48 L N 0.209 121.499 121.223 0.112 0.000 2.379 48 L HA 0.582 4.930 4.340 0.012 0.000 0.269 48 L C 0.849 177.873 176.870 0.258 0.000 1.084 48 L CA -1.213 53.745 54.840 0.196 0.000 0.802 48 L CB 0.884 43.031 42.059 0.148 0.000 1.175 48 L HN -0.039 nan 8.230 nan 0.000 0.448 49 R N 2.136 122.810 120.500 0.290 0.000 2.234 49 R HA 0.408 4.755 4.340 0.012 0.000 0.324 49 R C -0.686 175.740 176.300 0.211 0.000 1.054 49 R CA -0.305 55.965 56.100 0.283 0.000 0.912 49 R CB 1.109 31.538 30.300 0.215 0.000 1.030 49 R HN 0.473 nan 8.270 nan 0.000 0.455 50 V N -0.854 119.169 119.914 0.182 0.000 3.046 50 V HA 0.919 5.046 4.120 0.012 0.000 0.316 50 V C -0.307 175.845 176.094 0.097 0.000 1.104 50 V CA -1.309 61.064 62.300 0.123 0.000 1.006 50 V CB 2.130 34.013 31.823 0.099 0.000 1.058 50 V HN 0.710 nan 8.190 nan 0.000 0.440 51 A N 2.217 125.077 122.820 0.067 0.000 2.288 51 A HA 0.832 5.159 4.320 0.012 0.000 0.320 51 A C -0.630 176.975 177.584 0.036 0.000 1.217 51 A CA -0.617 51.458 52.037 0.062 0.000 0.840 51 A CB 1.220 20.257 19.000 0.062 0.000 1.179 51 A HN 1.273 nan 8.150 nan 0.000 0.504 52 V N 2.874 122.839 119.914 0.084 0.000 2.448 52 V HA 0.449 4.576 4.120 0.012 0.000 0.295 52 V C 0.033 176.247 176.094 0.200 0.000 1.025 52 V CA -0.602 61.764 62.300 0.109 0.000 0.859 52 V CB 1.550 33.493 31.823 0.199 0.000 0.988 52 V HN 0.935 nan 8.190 nan 0.000 0.431 53 K N 4.508 124.936 120.400 0.046 0.000 2.274 53 K HA 0.510 4.837 4.320 0.012 0.000 0.262 53 K C -0.535 175.922 176.600 -0.238 0.000 0.961 53 K CA -0.645 55.642 56.287 0.000 0.000 0.833 53 K CB 1.284 33.769 32.500 -0.026 0.000 1.102 53 K HN 0.621 nan 8.250 nan 0.000 0.436 54 K N 6.599 126.737 120.400 -0.437 0.000 2.316 54 K HA 0.245 4.572 4.320 0.012 0.000 0.267 54 K C -0.660 175.583 176.600 -0.596 0.000 1.025 54 K CA -0.588 55.144 56.287 -0.925 0.000 0.896 54 K CB 0.613 32.180 32.500 -1.555 0.000 1.124 54 K HN 0.657 nan 8.250 nan 0.000 0.451 55 L N 2.900 123.800 121.223 -0.537 0.000 2.461 55 L HA 0.068 4.415 4.340 0.012 0.000 0.272 55 L C 0.497 177.120 176.870 -0.411 0.000 1.197 55 L CA -0.122 54.500 54.840 -0.364 0.000 0.836 55 L CB 1.024 42.870 42.059 -0.355 0.000 1.105 55 L HN 0.710 nan 8.230 nan 0.000 0.477 56 S N 2.971 118.489 115.700 -0.303 0.000 2.438 56 S HA 0.421 4.898 4.470 0.012 0.000 0.316 56 S C 0.067 174.486 174.600 -0.300 0.000 1.084 56 S CA -0.900 57.123 58.200 -0.294 0.000 1.107 56 S CB 1.267 64.329 63.200 -0.231 0.000 0.981 56 S HN 0.670 nan 8.310 nan 0.000 0.466 57 R N 1.687 121.995 120.500 -0.320 0.000 3.127 57 R HA -0.095 4.252 4.340 0.012 0.000 0.247 57 R C -1.854 174.208 176.300 -0.397 0.000 0.896 57 R CA 0.667 56.573 56.100 -0.322 0.000 0.624 57 R CB -1.582 28.547 30.300 -0.286 0.000 1.154 57 R HN 0.689 nan 8.270 nan 0.000 0.474 58 P HA -0.153 nan 4.420 nan 0.000 0.222 58 P C 0.263 177.118 177.300 -0.742 0.000 1.147 58 P CA 1.390 64.045 63.100 -0.741 0.000 0.790 58 P CB 0.114 31.137 31.700 -1.129 0.000 0.780 59 F N 0.206 120.095 119.950 -0.101 0.000 2.831 59 F HA 0.305 4.839 4.527 0.011 0.000 0.355 59 F C 1.768 177.542 175.800 -0.042 0.000 1.341 59 F CA -0.815 57.162 58.000 -0.038 0.000 1.201 59 F CB -0.441 38.526 39.000 -0.053 0.000 1.058 59 F HN -0.072 nan 8.300 nan 0.000 0.514 60 Q N 0.223 120.029 119.800 0.011 0.000 2.360 60 Q HA 0.270 4.617 4.340 0.012 0.000 0.202 60 Q C 0.050 176.074 176.000 0.040 0.000 0.915 60 Q CA 0.428 56.210 55.803 -0.036 0.000 0.943 60 Q CB 0.546 29.161 28.738 -0.205 0.000 1.064 60 Q HN 0.296 nan 8.270 nan 0.000 0.511 61 S N -1.905 113.877 115.700 0.137 0.000 2.622 61 S HA 0.257 4.734 4.470 0.012 0.000 0.275 61 S C 0.265 174.983 174.600 0.197 0.000 1.112 61 S CA -0.837 57.463 58.200 0.167 0.000 0.837 61 S CB -0.107 63.215 63.200 0.204 0.000 1.082 61 S HN 0.130 nan 8.310 nan 0.000 0.456 62 I N 1.383 122.059 120.570 0.177 0.000 2.118 62 I HA -0.199 3.978 4.170 0.012 0.000 0.241 62 I C 2.297 178.464 176.117 0.083 0.000 1.070 62 I CA 1.778 63.200 61.300 0.204 0.000 1.327 62 I CB -0.495 37.633 38.000 0.214 0.000 1.034 62 I HN 0.649 nan 8.210 nan 0.000 0.405 63 I N -0.157 120.437 120.570 0.039 0.000 2.151 63 I HA -0.371 3.806 4.170 0.012 0.000 0.243 63 I C 2.651 178.674 176.117 -0.156 0.000 1.080 63 I CA 1.546 62.798 61.300 -0.079 0.000 1.339 63 I CB -0.830 37.100 38.000 -0.117 0.000 1.039 63 I HN 0.364 nan 8.210 nan 0.000 0.409 64 H N 0.620 119.668 119.070 -0.036 0.000 2.299 64 H HA -0.071 4.493 4.556 0.012 0.000 0.302 64 H C 2.411 177.702 175.328 -0.062 0.000 1.078 64 H CA 1.602 57.614 56.048 -0.059 0.000 1.323 64 H CB -0.296 29.431 29.762 -0.059 0.000 1.381 64 H HN 0.353 nan 8.280 nan 0.000 0.498 65 A N 1.555 124.472 122.820 0.162 0.000 1.869 65 A HA -0.282 4.045 4.320 0.012 0.000 0.218 65 A C 2.387 179.959 177.584 -0.020 0.000 1.203 65 A CA 2.338 54.524 52.037 0.248 0.000 0.638 65 A CB -0.668 18.573 19.000 0.402 0.000 0.831 65 A HN 0.372 nan 8.150 nan 0.000 0.450 66 K N -0.835 119.276 120.400 -0.481 0.000 2.063 66 K HA -0.188 4.139 4.320 0.012 0.000 0.208 66 K C 2.392 178.778 176.600 -0.357 0.000 1.048 66 K CA 1.571 57.265 56.287 -0.988 0.000 0.928 66 K CB -0.200 31.561 32.500 -1.232 0.000 0.713 66 K HN 0.468 nan 8.250 nan 0.000 0.442 67 R N 0.004 120.377 120.500 -0.212 0.000 2.120 67 R HA -0.099 4.248 4.340 0.012 0.000 0.234 67 R C 1.690 177.942 176.300 -0.081 0.000 1.123 67 R CA 1.845 57.870 56.100 -0.123 0.000 0.975 67 R CB -0.230 29.987 30.300 -0.138 0.000 0.866 67 R HN 0.191 nan 8.270 nan 0.000 0.446 68 T N 0.064 114.590 114.554 -0.047 0.000 2.833 68 T HA -0.174 4.183 4.350 0.012 0.000 0.269 68 T C 1.226 175.961 174.700 0.058 0.000 1.054 68 T CA 1.343 63.424 62.100 -0.030 0.000 1.135 68 T CB -0.340 68.484 68.868 -0.074 0.000 0.869 68 T HN 0.373 nan 8.240 nan 0.000 0.466 69 Y N 1.987 122.275 120.300 -0.021 0.000 2.184 69 Y HA 0.055 4.612 4.550 0.012 0.000 0.290 69 Y C 2.627 178.446 175.900 -0.136 0.000 1.129 69 Y CA 1.083 59.166 58.100 -0.028 0.000 1.144 69 Y CB -0.300 38.153 38.460 -0.012 0.000 0.995 69 Y HN -0.064 nan 8.280 nan 0.000 0.513 70 R N 0.471 120.881 120.500 -0.150 0.000 2.103 70 R HA -0.235 4.112 4.340 0.012 0.000 0.242 70 R C 2.296 178.527 176.300 -0.115 0.000 1.142 70 R CA 2.117 58.158 56.100 -0.099 0.000 0.960 70 R CB -0.380 29.981 30.300 0.101 0.000 0.858 70 R HN 0.536 nan 8.270 nan 0.000 0.439 71 E N -0.068 120.054 120.200 -0.130 0.000 2.072 71 E HA -0.188 4.169 4.350 0.012 0.000 0.191 71 E C 1.956 178.471 176.600 -0.142 0.000 0.985 71 E CA 0.906 57.215 56.400 -0.152 0.000 0.801 71 E CB -0.026 29.566 29.700 -0.181 0.000 0.750 71 E HN 0.211 nan 8.360 nan 0.000 0.452 72 L N 1.476 122.606 121.223 -0.155 0.000 2.012 72 L HA -0.187 4.160 4.340 0.012 0.000 0.210 72 L C 2.190 178.986 176.870 -0.122 0.000 1.073 72 L CA 1.700 56.458 54.840 -0.136 0.000 0.748 72 L CB -0.489 41.508 42.059 -0.104 0.000 0.891 72 L HN 0.028 nan 8.230 nan 0.000 0.431 73 R N -0.425 119.932 120.500 -0.238 0.000 2.073 73 R HA -0.110 4.237 4.340 0.012 0.000 0.234 73 R C 2.328 178.734 176.300 0.177 0.000 1.134 73 R CA 1.657 57.695 56.100 -0.103 0.000 0.952 73 R CB -1.119 28.994 30.300 -0.312 0.000 0.850 73 R HN 0.413 nan 8.270 nan 0.000 0.433 74 L N 0.630 121.931 121.223 0.130 0.000 1.989 74 L HA -0.209 4.138 4.340 0.012 0.000 0.211 74 L C 2.563 179.577 176.870 0.240 0.000 1.071 74 L CA 1.351 56.284 54.840 0.155 0.000 0.749 74 L CB -0.579 41.546 42.059 0.110 0.000 0.890 74 L HN 0.125 nan 8.230 nan 0.000 0.431 75 L N -0.614 120.686 121.223 0.128 0.000 2.046 75 L HA -0.234 4.113 4.340 0.012 0.000 0.208 75 L C 2.655 179.624 176.870 0.164 0.000 1.077 75 L CA 1.346 56.262 54.840 0.126 0.000 0.747 75 L CB -0.523 41.529 42.059 -0.011 0.000 0.896 75 L HN 0.224 nan 8.230 nan 0.000 0.432 76 K N -0.951 119.545 120.400 0.161 0.000 2.147 76 K HA -0.239 4.088 4.320 0.012 0.000 0.205 76 K C 2.077 178.827 176.600 0.249 0.000 1.049 76 K CA 1.435 57.858 56.287 0.226 0.000 0.936 76 K CB -0.120 32.507 32.500 0.212 0.000 0.722 76 K HN 0.305 nan 8.250 nan 0.000 0.446 77 H N -0.354 118.835 119.070 0.199 0.000 2.403 77 H HA 0.084 4.648 4.556 0.012 0.000 0.298 77 H C 0.156 175.608 175.328 0.207 0.000 1.059 77 H CA 0.640 56.815 56.048 0.212 0.000 1.363 77 H CB 0.302 30.229 29.762 0.276 0.000 1.410 77 H HN -0.084 nan 8.280 nan 0.000 0.528 78 M N 1.701 121.451 119.600 0.250 0.000 2.217 78 M HA 0.143 4.630 4.480 0.012 0.000 0.352 78 M C -0.601 175.785 176.300 0.143 0.000 1.376 78 M CA 0.682 56.123 55.300 0.236 0.000 1.107 78 M CB 0.614 33.318 32.600 0.173 0.000 1.723 78 M HN 0.185 nan 8.290 nan 0.000 0.461 79 K N 3.260 123.722 120.400 0.102 0.000 2.895 79 K HA 0.297 4.624 4.320 0.012 0.000 0.191 79 K C -1.006 175.483 176.600 -0.185 0.000 1.117 79 K CA -0.378 55.914 56.287 0.009 0.000 0.988 79 K CB 1.355 33.888 32.500 0.054 0.000 1.181 79 K HN 0.648 nan 8.250 nan 0.000 0.598 80 H N 0.913 119.720 119.070 -0.439 0.000 3.046 80 H HA 0.148 4.710 4.556 0.011 0.000 0.363 80 H C 0.117 175.265 175.328 -0.300 0.000 1.203 80 H CA -0.294 55.401 56.048 -0.588 0.000 1.169 80 H CB 1.750 30.709 29.762 -1.337 0.000 1.851 80 H HN 0.364 nan 8.280 nan 0.000 0.546 81 E N 2.183 122.089 120.200 -0.491 0.000 2.097 81 E HA -0.204 4.153 4.350 0.012 0.000 0.196 81 E C 0.543 177.114 176.600 -0.049 0.000 1.000 81 E CA 1.902 58.159 56.400 -0.240 0.000 0.804 81 E CB 0.100 29.624 29.700 -0.293 0.000 0.740 81 E HN 0.585 nan 8.360 nan 0.000 0.454 82 N N -0.404 118.378 118.700 0.137 0.000 2.314 82 N HA 0.059 4.806 4.740 0.012 0.000 0.200 82 N C -1.099 174.436 175.510 0.043 0.000 1.135 82 N CA -0.304 52.792 53.050 0.076 0.000 0.835 82 N CB 1.029 39.544 38.487 0.046 0.000 0.989 82 N HN -0.135 nan 8.380 nan 0.000 0.478 83 V N 1.380 121.333 119.914 0.066 0.000 2.540 83 V HA 0.256 4.383 4.120 0.012 0.000 0.302 83 V C -0.126 176.041 176.094 0.120 0.000 1.035 83 V CA -1.108 61.214 62.300 0.037 0.000 0.873 83 V CB 2.063 33.813 31.823 -0.121 0.000 0.992 83 V HN 0.041 nan 8.190 nan 0.000 0.428 84 I N 4.336 125.032 120.570 0.209 0.000 2.741 84 I HA 0.436 4.613 4.170 0.012 0.000 0.288 84 I C 0.813 177.053 176.117 0.205 0.000 1.192 84 I CA 1.143 62.552 61.300 0.181 0.000 1.426 84 I CB 0.304 38.377 38.000 0.123 0.000 1.367 84 I HN 0.734 nan 8.210 nan 0.000 0.563 85 G N 6.412 115.307 108.800 0.158 0.000 2.685 85 G HA2 0.548 4.515 3.960 0.012 0.000 0.298 85 G HA3 0.548 4.515 3.960 0.012 0.000 0.298 85 G C -1.558 173.395 174.900 0.087 0.000 1.277 85 G CA -0.895 44.291 45.100 0.142 0.000 0.986 85 G HN 0.578 nan 8.290 nan 0.000 0.487 86 L N 0.876 122.150 121.223 0.084 0.000 2.261 86 L HA 0.407 4.754 4.340 0.012 0.000 0.289 86 L C 1.018 177.925 176.870 0.062 0.000 1.059 86 L CA -0.259 54.581 54.840 0.000 0.000 0.816 86 L CB 0.784 42.800 42.059 -0.071 0.000 1.191 86 L HN 0.514 nan 8.230 nan 0.000 0.431 87 L N 2.745 123.966 121.223 -0.004 0.000 2.307 87 L HA 0.228 4.575 4.340 0.012 0.000 0.211 87 L C -0.060 176.903 176.870 0.154 0.000 1.099 87 L CA 0.445 55.320 54.840 0.058 0.000 0.816 87 L CB 0.056 42.076 42.059 -0.065 0.000 0.952 87 L HN 0.684 nan 8.230 nan 0.000 0.455 88 D N -1.908 118.465 120.400 -0.045 0.000 2.728 88 D HA 0.309 4.956 4.640 0.012 0.000 0.249 88 D C -1.691 174.420 176.300 -0.317 0.000 1.225 88 D CA -0.229 53.738 54.000 -0.055 0.000 0.748 88 D CB 2.130 43.100 40.800 0.283 0.000 1.326 88 D HN -0.278 nan 8.370 nan 0.000 0.426 89 V N 2.824 122.560 119.914 -0.297 0.000 2.752 89 V HA 0.837 4.965 4.120 0.012 0.000 0.302 89 V C -1.790 174.320 176.094 0.027 0.000 1.133 89 V CA -0.497 61.636 62.300 -0.278 0.000 0.919 89 V CB 0.928 32.501 31.823 -0.418 0.000 1.026 89 V HN 0.575 nan 8.190 nan 0.000 0.429 90 F N 2.781 122.794 119.950 0.106 0.000 2.664 90 F HA 0.957 5.491 4.527 0.011 0.000 0.317 90 F C -0.571 175.412 175.800 0.306 0.000 1.108 90 F CA -0.607 57.520 58.000 0.210 0.000 0.957 90 F CB 1.846 41.002 39.000 0.261 0.000 1.365 90 F HN 0.583 nan 8.300 nan 0.000 0.475 91 T N 1.131 116.051 114.554 0.610 0.000 2.952 91 T HA 0.462 4.819 4.350 0.012 0.000 0.305 91 T C -2.339 172.527 174.700 0.276 0.000 1.064 91 T CA -1.706 60.706 62.100 0.520 0.000 1.008 91 T CB 1.922 71.136 68.868 0.576 0.000 1.078 91 T HN 0.561 nan 8.240 nan 0.000 0.459 92 P HA 0.164 nan 4.420 nan 0.000 0.225 92 P C 0.631 177.800 177.300 -0.218 0.000 1.156 92 P CA 0.147 62.945 63.100 -0.503 0.000 0.787 92 P CB -0.213 31.267 31.700 -0.366 0.000 0.802 93 A N 0.986 123.857 122.820 0.085 0.000 2.587 93 A HA -0.032 4.295 4.320 0.012 0.000 0.233 93 A C 1.348 179.008 177.584 0.126 0.000 1.049 93 A CA 0.237 52.368 52.037 0.156 0.000 0.754 93 A CB -0.198 19.028 19.000 0.377 0.000 0.977 93 A HN 0.083 nan 8.150 nan 0.000 0.509 94 R N 0.164 120.718 120.500 0.089 0.000 2.300 94 R HA 0.125 4.472 4.340 0.012 0.000 0.199 94 R C 0.019 176.387 176.300 0.113 0.000 0.920 94 R CA 0.897 57.050 56.100 0.089 0.000 1.046 94 R CB 0.062 30.393 30.300 0.052 0.000 0.984 94 R HN 0.918 nan 8.270 nan 0.000 0.493 95 S N -1.884 113.872 115.700 0.093 0.000 2.611 95 S HA 0.084 4.561 4.470 0.012 0.000 0.268 95 S C 0.183 174.607 174.600 -0.294 0.000 1.156 95 S CA -0.916 57.272 58.200 -0.020 0.000 0.817 95 S CB 0.844 64.023 63.200 -0.034 0.000 1.122 95 S HN -0.017 nan 8.310 nan 0.000 0.466 96 L N 1.233 122.025 121.223 -0.719 0.000 2.129 96 L HA -0.010 4.337 4.340 0.012 0.000 0.212 96 L C 2.083 178.780 176.870 -0.289 0.000 1.087 96 L CA 2.255 56.568 54.840 -0.879 0.000 0.757 96 L CB -1.105 40.507 42.059 -0.746 0.000 0.896 96 L HN 0.844 nan 8.230 nan 0.000 0.434 97 E N 0.005 120.101 120.200 -0.174 0.000 2.047 97 E HA -0.191 4.166 4.350 0.012 0.000 0.191 97 E C 2.123 178.713 176.600 -0.017 0.000 0.987 97 E CA 1.736 58.089 56.400 -0.077 0.000 0.799 97 E CB -0.259 29.406 29.700 -0.058 0.000 0.752 97 E HN 0.627 nan 8.360 nan 0.000 0.449 98 E N -0.115 120.092 120.200 0.011 0.000 2.072 98 E HA -0.073 4.284 4.350 0.012 0.000 0.190 98 E C 0.078 176.761 176.600 0.139 0.000 0.982 98 E CA -0.118 56.318 56.400 0.061 0.000 0.803 98 E CB -0.175 29.566 29.700 0.067 0.000 0.755 98 E HN 0.114 nan 8.360 nan 0.000 0.453 99 F N 2.081 122.023 119.950 -0.013 0.000 2.322 99 F HA -0.225 4.309 4.527 0.012 0.000 0.429 99 F C 0.782 176.665 175.800 0.139 0.000 0.916 99 F CA 0.507 58.557 58.000 0.083 0.000 1.090 99 F CB 0.110 39.130 39.000 0.034 0.000 0.867 99 F HN -0.010 nan 8.300 nan 0.000 0.518 100 N N 2.298 120.918 118.700 -0.134 0.000 2.160 100 N HA 0.020 4.768 4.740 0.012 0.000 0.242 100 N C -0.840 174.491 175.510 -0.298 0.000 1.204 100 N CA -0.003 52.941 53.050 -0.176 0.000 0.813 100 N CB 0.293 38.742 38.487 -0.063 0.000 1.384 100 N HN 0.434 nan 8.380 nan 0.000 0.476 101 D N 0.222 120.492 120.400 -0.216 0.000 2.269 101 D HA 0.558 5.205 4.640 0.012 0.000 0.244 101 D C -0.613 175.621 176.300 -0.110 0.000 0.992 101 D CA -0.329 53.529 54.000 -0.237 0.000 0.894 101 D CB 2.929 43.655 40.800 -0.123 0.000 1.248 101 D HN -0.310 nan 8.370 nan 0.000 0.468 102 V N 1.965 121.696 119.914 -0.304 0.000 2.623 102 V HA 0.351 4.478 4.120 0.012 0.000 0.304 102 V C -1.389 174.437 176.094 -0.448 0.000 1.054 102 V CA -0.768 61.437 62.300 -0.159 0.000 0.882 102 V CB 1.133 32.886 31.823 -0.116 0.000 1.002 102 V HN 0.428 nan 8.190 nan 0.000 0.424 103 Y N 4.624 124.617 120.300 -0.512 0.000 2.364 103 Y HA 0.699 5.256 4.550 0.011 0.000 0.340 103 Y C -0.089 175.384 175.900 -0.712 0.000 0.975 103 Y CA -0.867 56.778 58.100 -0.759 0.000 1.089 103 Y CB 1.852 39.491 38.460 -1.368 0.000 1.192 103 Y HN 0.438 nan 8.280 nan 0.000 0.454 104 L N 4.625 125.641 121.223 -0.345 0.000 2.298 104 L HA 0.598 4.946 4.340 0.012 0.000 0.284 104 L C -0.810 175.932 176.870 -0.213 0.000 1.013 104 L CA -0.973 53.699 54.840 -0.279 0.000 0.824 104 L CB 1.138 43.063 42.059 -0.223 0.000 1.221 104 L HN 0.319 nan 8.230 nan 0.000 0.418 105 V N 2.296 122.091 119.914 -0.199 0.000 2.439 105 V HA 0.573 4.700 4.120 0.012 0.000 0.282 105 V C 0.270 176.306 176.094 -0.097 0.000 1.039 105 V CA -0.135 62.087 62.300 -0.131 0.000 0.913 105 V CB 1.612 33.375 31.823 -0.100 0.000 0.983 105 V HN 0.839 nan 8.190 nan 0.000 0.460 106 T N 1.994 116.510 114.554 -0.065 0.000 2.804 106 T HA 0.481 4.838 4.350 0.012 0.000 0.290 106 T C -0.554 174.127 174.700 -0.032 0.000 1.099 106 T CA -0.512 61.559 62.100 -0.048 0.000 1.011 106 T CB 1.180 70.040 68.868 -0.013 0.000 1.291 106 T HN 0.796 nan 8.240 nan 0.000 0.523 107 H N -0.043 119.054 119.070 0.045 0.000 2.745 107 H HA 0.505 5.068 4.556 0.011 0.000 0.373 107 H C -0.345 175.013 175.328 0.048 0.000 1.226 107 H CA -0.137 55.944 56.048 0.054 0.000 1.435 107 H CB 0.582 30.373 29.762 0.048 0.000 1.461 107 H HN 0.198 nan 8.280 nan 0.000 0.616 108 L N 2.330 123.691 121.223 0.229 0.000 2.322 108 L HA 0.368 4.715 4.340 0.012 0.000 0.281 108 L C -1.423 175.510 176.870 0.106 0.000 1.014 108 L CA -0.572 54.350 54.840 0.137 0.000 0.815 108 L CB 1.250 43.385 42.059 0.127 0.000 1.247 108 L HN 0.534 nan 8.230 nan 0.000 0.421 109 M N 3.287 122.929 119.600 0.070 0.000 2.456 109 M HA 0.401 4.888 4.480 0.012 0.000 0.324 109 M C 1.263 177.583 176.300 0.034 0.000 1.124 109 M CA -0.494 54.831 55.300 0.042 0.000 0.959 109 M CB 0.998 33.614 32.600 0.026 0.000 1.692 109 M HN 0.714 nan 8.290 nan 0.000 0.444 110 G N 1.896 110.711 108.800 0.026 0.000 2.469 110 G HA2 0.137 4.104 3.960 0.012 0.000 0.219 110 G HA3 0.137 4.104 3.960 0.012 0.000 0.219 110 G C 0.421 175.330 174.900 0.015 0.000 1.150 110 G CA 1.264 46.377 45.100 0.021 0.000 0.763 110 G HN 0.906 nan 8.290 nan 0.000 0.561 111 A N -0.852 121.973 122.820 0.009 0.000 2.536 111 A HA 0.577 4.904 4.320 0.012 0.000 0.293 111 A C -1.680 175.902 177.584 -0.004 0.000 1.119 111 A CA 0.034 52.074 52.037 0.004 0.000 0.654 111 A CB 0.690 19.690 19.000 0.001 0.000 1.291 111 A HN 0.271 nan 8.150 nan 0.000 0.439 112 D N -1.020 119.376 120.400 -0.007 0.000 2.384 112 D HA 0.450 5.097 4.640 0.012 0.000 0.250 112 D C 0.634 176.917 176.300 -0.028 0.000 1.029 112 D CA -0.669 53.319 54.000 -0.019 0.000 0.990 112 D CB 0.768 41.558 40.800 -0.017 0.000 1.175 112 D HN 0.310 nan 8.370 nan 0.000 0.532 113 L N 0.791 121.987 121.223 -0.046 0.000 2.261 113 L HA -0.126 4.221 4.340 0.012 0.000 0.216 113 L C 1.478 178.329 176.870 -0.032 0.000 1.114 113 L CA 1.378 56.188 54.840 -0.049 0.000 0.777 113 L CB -0.900 41.113 42.059 -0.077 0.000 0.910 113 L HN 0.361 nan 8.230 nan 0.000 0.440 114 N N 0.213 118.899 118.700 -0.024 0.000 2.022 114 N HA -0.198 4.549 4.740 0.012 0.000 0.194 114 N C 1.476 176.992 175.510 0.010 0.000 1.057 114 N CA 1.990 55.041 53.050 0.002 0.000 0.849 114 N CB -0.764 37.730 38.487 0.011 0.000 1.044 114 N HN 0.490 nan 8.380 nan 0.000 0.424 115 N N 1.007 119.711 118.700 0.007 0.000 2.073 115 N HA -0.180 4.567 4.740 0.012 0.000 0.199 115 N C 1.684 177.198 175.510 0.006 0.000 1.023 115 N CA 1.191 54.247 53.050 0.009 0.000 0.880 115 N CB -0.203 38.287 38.487 0.006 0.000 1.052 115 N HN 0.168 nan 8.380 nan 0.000 0.449 116 I N 1.045 121.613 120.570 -0.004 0.000 2.091 116 I HA -0.216 3.961 4.170 0.012 0.000 0.239 116 I C 2.354 178.471 176.117 -0.000 0.000 1.061 116 I CA 1.215 62.509 61.300 -0.010 0.000 1.317 116 I CB -1.358 36.626 38.000 -0.026 0.000 1.031 116 I HN 0.035 nan 8.210 nan 0.000 0.401 117 V N 1.127 121.045 119.914 0.007 0.000 2.324 117 V HA -0.311 3.817 4.120 0.012 0.000 0.250 117 V C 2.491 178.601 176.094 0.027 0.000 1.060 117 V CA 1.957 64.270 62.300 0.021 0.000 1.042 117 V CB -0.938 30.903 31.823 0.029 0.000 0.650 117 V HN 0.421 nan 8.190 nan 0.000 0.450 118 K N -0.830 119.586 120.400 0.027 0.000 2.147 118 K HA -0.140 4.187 4.320 0.012 0.000 0.205 118 K C 2.137 178.752 176.600 0.025 0.000 1.049 118 K CA 1.648 57.952 56.287 0.030 0.000 0.936 118 K CB -0.487 32.031 32.500 0.030 0.000 0.722 118 K HN 0.446 nan 8.250 nan 0.000 0.446 119 C N 0.916 120.228 119.300 0.020 0.000 2.446 119 C HA -0.006 4.461 4.460 0.012 0.000 0.279 119 C C 1.009 176.013 174.990 0.023 0.000 1.366 119 C CA 0.185 59.214 59.018 0.018 0.000 1.763 119 C CB -0.695 27.052 27.740 0.011 0.000 1.929 119 C HN 0.532 nan 8.230 nan 0.000 0.509 120 Q N -0.724 119.092 119.800 0.027 0.000 2.907 120 Q HA 0.280 4.627 4.340 0.012 0.000 0.310 120 Q C -1.952 174.078 176.000 0.051 0.000 0.861 120 Q CA -0.624 55.203 55.803 0.039 0.000 0.769 120 Q CB 0.928 29.693 28.738 0.045 0.000 1.465 120 Q HN 0.241 nan 8.270 nan 0.000 0.449 121 K N 0.725 121.165 120.400 0.067 0.000 2.130 121 K HA 0.654 4.981 4.320 0.012 0.000 0.268 121 K C -0.588 176.092 176.600 0.134 0.000 0.983 121 K CA -0.473 55.861 56.287 0.080 0.000 0.893 121 K CB 0.949 33.488 32.500 0.065 0.000 1.066 121 K HN 0.499 nan 8.250 nan 0.000 0.450 122 L N 2.536 123.858 121.223 0.164 0.000 2.322 122 L HA 0.369 4.716 4.340 0.012 0.000 0.279 122 L C 0.452 177.456 176.870 0.224 0.000 1.036 122 L CA -0.980 54.057 54.840 0.328 0.000 0.807 122 L CB 1.587 43.802 42.059 0.260 0.000 1.226 122 L HN 0.727 nan 8.230 nan 0.000 0.433 123 T N -2.927 111.702 114.554 0.125 0.000 2.868 123 T HA 0.015 4.372 4.350 0.012 0.000 0.292 123 T C 0.713 175.430 174.700 0.029 0.000 1.028 123 T CA -0.576 61.489 62.100 -0.057 0.000 1.059 123 T CB 1.212 69.901 68.868 -0.300 0.000 0.991 123 T HN 0.702 nan 8.240 nan 0.000 0.531 124 D N 0.203 120.632 120.400 0.047 0.000 2.190 124 D HA -0.195 4.452 4.640 0.012 0.000 0.200 124 D C 1.575 177.941 176.300 0.110 0.000 0.992 124 D CA 1.526 55.594 54.000 0.115 0.000 0.854 124 D CB -0.210 40.657 40.800 0.112 0.000 0.936 124 D HN 0.794 nan 8.370 nan 0.000 0.462 125 D N -1.871 118.552 120.400 0.038 0.000 2.149 125 D HA -0.124 4.523 4.640 0.012 0.000 0.201 125 D C 1.768 178.185 176.300 0.194 0.000 0.972 125 D CA 1.081 55.130 54.000 0.082 0.000 0.835 125 D CB -0.028 40.778 40.800 0.010 0.000 0.966 125 D HN 0.440 nan 8.370 nan 0.000 0.476 126 H N -0.951 118.199 119.070 0.134 0.000 2.290 126 H HA -0.109 4.454 4.556 0.012 0.000 0.298 126 H C 2.253 177.669 175.328 0.147 0.000 1.087 126 H CA 1.222 57.355 56.048 0.142 0.000 1.291 126 H CB 0.056 29.881 29.762 0.105 0.000 1.369 126 H HN 0.016 nan 8.280 nan 0.000 0.492 127 V N 0.995 121.079 119.914 0.284 0.000 2.324 127 V HA -0.327 3.800 4.120 0.012 0.000 0.250 127 V C 2.286 178.542 176.094 0.270 0.000 1.060 127 V CA 1.914 64.360 62.300 0.244 0.000 1.042 127 V CB -0.588 31.388 31.823 0.256 0.000 0.650 127 V HN 0.459 nan 8.190 nan 0.000 0.450 128 Q N -1.285 118.646 119.800 0.219 0.000 2.030 128 Q HA -0.244 4.103 4.340 0.012 0.000 0.204 128 Q C 2.171 178.284 176.000 0.188 0.000 0.986 128 Q CA 2.337 58.228 55.803 0.147 0.000 0.843 128 Q CB -0.294 28.458 28.738 0.022 0.000 0.904 128 Q HN 0.633 nan 8.270 nan 0.000 0.420 129 F N 0.374 120.197 119.950 -0.212 0.000 2.171 129 F HA -0.186 4.348 4.527 0.011 0.000 0.300 129 F C 1.733 177.452 175.800 -0.135 0.000 1.090 129 F CA 0.779 58.470 58.000 -0.515 0.000 1.293 129 F CB -0.138 38.576 39.000 -0.476 0.000 1.013 129 F HN 0.060 nan 8.300 nan 0.000 0.486 130 L N 0.071 121.227 121.223 -0.111 0.000 2.005 130 L HA -0.170 4.177 4.340 0.012 0.000 0.207 130 L C 2.344 179.133 176.870 -0.135 0.000 1.072 130 L CA 1.458 56.201 54.840 -0.162 0.000 0.744 130 L CB -1.041 41.006 42.059 -0.020 0.000 0.895 130 L HN 0.071 nan 8.230 nan 0.000 0.433 131 I N -1.713 118.872 120.570 0.025 0.000 2.439 131 I HA -0.298 3.879 4.170 0.012 0.000 0.251 131 I C 2.473 178.497 176.117 -0.154 0.000 1.139 131 I CA 1.092 62.417 61.300 0.041 0.000 1.438 131 I CB -1.135 37.051 38.000 0.309 0.000 1.085 131 I HN 0.326 nan 8.210 nan 0.000 0.427 132 Y N 2.451 122.585 120.300 -0.278 0.000 2.165 132 Y HA -0.299 4.258 4.550 0.011 0.000 0.286 132 Y C 2.649 178.293 175.900 -0.426 0.000 1.155 132 Y CA 1.946 59.710 58.100 -0.559 0.000 1.164 132 Y CB -0.281 38.002 38.460 -0.297 0.000 0.978 132 Y HN 0.249 nan 8.280 nan 0.000 0.513 133 Q N -0.117 119.408 119.800 -0.457 0.000 2.123 133 Q HA -0.106 4.241 4.340 0.012 0.000 0.199 133 Q C 2.353 178.136 176.000 -0.360 0.000 0.966 133 Q CA 1.736 57.276 55.803 -0.438 0.000 0.845 133 Q CB -0.116 28.370 28.738 -0.420 0.000 0.907 133 Q HN 0.557 nan 8.270 nan 0.000 0.439 134 I N 0.850 121.235 120.570 -0.309 0.000 2.264 134 I HA -0.299 3.878 4.170 0.012 0.000 0.248 134 I C 2.099 178.042 176.117 -0.289 0.000 1.111 134 I CA 1.220 62.371 61.300 -0.247 0.000 1.382 134 I CB -0.271 37.615 38.000 -0.189 0.000 1.060 134 I HN 0.224 nan 8.210 nan 0.000 0.418 135 L N 0.032 121.032 121.223 -0.370 0.000 2.156 135 L HA -0.152 4.195 4.340 0.012 0.000 0.208 135 L C 2.729 179.377 176.870 -0.370 0.000 1.095 135 L CA 0.984 55.603 54.840 -0.368 0.000 0.770 135 L CB -0.530 41.253 42.059 -0.460 0.000 0.914 135 L HN 0.191 nan 8.230 nan 0.000 0.439 136 R N 0.388 120.616 120.500 -0.454 0.000 2.066 136 R HA -0.118 4.230 4.340 0.012 0.000 0.232 136 R C 2.298 178.426 176.300 -0.288 0.000 1.131 136 R CA 1.514 57.427 56.100 -0.312 0.000 0.955 136 R CB -0.527 29.588 30.300 -0.309 0.000 0.851 136 R HN 0.324 nan 8.270 nan 0.000 0.432 137 G N 1.028 109.637 108.800 -0.318 0.000 2.480 137 G HA2 -0.265 3.702 3.960 0.012 0.000 0.216 137 G HA3 -0.265 3.702 3.960 0.012 0.000 0.216 137 G C 1.445 176.106 174.900 -0.399 0.000 1.200 137 G CA 0.965 45.806 45.100 -0.432 0.000 0.782 137 G HN 0.253 nan 8.290 nan 0.000 0.554 138 L N 0.374 121.375 121.223 -0.370 0.000 2.043 138 L HA -0.147 4.200 4.340 0.012 0.000 0.212 138 L C 2.855 179.412 176.870 -0.522 0.000 1.075 138 L CA 1.780 56.296 54.840 -0.540 0.000 0.752 138 L CB -0.404 41.338 42.059 -0.528 0.000 0.891 138 L HN 0.268 nan 8.230 nan 0.000 0.432 139 K N -0.311 119.916 120.400 -0.290 0.000 2.044 139 K HA -0.290 4.037 4.320 0.012 0.000 0.210 139 K C 2.300 178.836 176.600 -0.105 0.000 1.049 139 K CA 2.086 58.295 56.287 -0.131 0.000 0.927 139 K CB -0.363 32.094 32.500 -0.070 0.000 0.713 139 K HN 0.203 nan 8.250 nan 0.000 0.443 140 Y N 1.134 121.252 120.300 -0.304 0.000 2.145 140 Y HA -0.172 4.384 4.550 0.009 0.000 0.286 140 Y C 1.945 177.697 175.900 -0.247 0.000 1.145 140 Y CA 1.740 59.669 58.100 -0.286 0.000 1.148 140 Y CB -0.089 38.029 38.460 -0.571 0.000 0.981 140 Y HN 0.032 nan 8.280 nan 0.000 0.507 141 I N -0.597 119.854 120.570 -0.198 0.000 2.252 141 I HA -0.352 3.825 4.170 0.012 0.000 0.245 141 I C 2.133 178.159 176.117 -0.151 0.000 1.102 141 I CA 1.733 62.874 61.300 -0.264 0.000 1.385 141 I CB -0.491 37.293 38.000 -0.360 0.000 1.064 141 I HN 0.367 nan 8.210 nan 0.000 0.414 142 H N -0.415 118.569 119.070 -0.142 0.000 2.389 142 H HA -0.123 4.440 4.556 0.011 0.000 0.299 142 H C 2.500 177.767 175.328 -0.101 0.000 1.081 142 H CA 1.226 57.218 56.048 -0.094 0.000 1.345 142 H CB 0.102 29.832 29.762 -0.053 0.000 1.393 142 H HN 0.353 nan 8.280 nan 0.000 0.520 143 S N 0.673 116.364 115.700 -0.015 0.000 2.447 143 S HA -0.037 4.440 4.470 0.012 0.000 0.233 143 S C 1.884 176.436 174.600 -0.081 0.000 1.006 143 S CA 0.619 58.786 58.200 -0.056 0.000 0.957 143 S CB 0.034 63.179 63.200 -0.092 0.000 0.773 143 S HN 0.384 nan 8.310 nan 0.000 0.507 144 A N 0.892 123.635 122.820 -0.128 0.000 2.411 144 A HA 0.371 4.698 4.320 0.012 0.000 0.251 144 A C 0.156 177.720 177.584 -0.033 0.000 1.317 144 A CA -0.012 51.981 52.037 -0.073 0.000 0.904 144 A CB -0.607 18.338 19.000 -0.092 0.000 0.993 144 A HN 0.338 nan 8.150 nan 0.000 0.504 145 D N -0.512 119.880 120.400 -0.013 0.000 2.686 145 D HA -0.162 4.485 4.640 0.012 0.000 0.235 145 D C -0.387 175.918 176.300 0.008 0.000 1.160 145 D CA 1.208 55.213 54.000 0.009 0.000 0.645 145 D CB -1.301 39.512 40.800 0.022 0.000 1.039 145 D HN 0.586 nan 8.370 nan 0.000 0.423 146 I N 0.483 121.047 120.570 -0.010 0.000 2.498 146 I HA 0.389 4.566 4.170 0.012 0.000 0.290 146 I C 0.539 176.705 176.117 0.081 0.000 1.032 146 I CA -0.952 60.330 61.300 -0.030 0.000 1.073 146 I CB 1.748 39.634 38.000 -0.191 0.000 1.251 146 I HN -0.145 nan 8.210 nan 0.000 0.426 147 I N 4.491 125.116 120.570 0.091 0.000 2.460 147 I HA 0.233 4.410 4.170 0.012 0.000 0.298 147 I C 1.068 177.269 176.117 0.140 0.000 0.989 147 I CA -0.677 60.713 61.300 0.149 0.000 1.173 147 I CB 1.707 39.779 38.000 0.119 0.000 1.338 147 I HN 0.672 nan 8.210 nan 0.000 0.456 148 H N 5.437 124.570 119.070 0.106 0.000 2.333 148 H HA -0.011 4.552 4.556 0.012 0.000 0.302 148 H C 1.056 176.388 175.328 0.006 0.000 1.075 148 H CA 1.758 57.854 56.048 0.081 0.000 1.348 148 H CB 0.440 30.246 29.762 0.074 0.000 1.393 148 H HN 0.663 nan 8.280 nan 0.000 0.509 149 R N -0.930 119.679 120.500 0.181 0.000 3.862 149 R HA -0.190 4.157 4.340 0.012 0.000 0.470 149 R C -0.160 176.178 176.300 0.063 0.000 0.879 149 R CA 1.492 57.594 56.100 0.004 0.000 1.508 149 R CB -1.496 28.753 30.300 -0.086 0.000 2.170 149 R HN 0.365 nan 8.270 nan 0.000 0.496 150 D N -0.601 119.955 120.400 0.261 0.000 2.914 150 D HA 0.170 4.817 4.640 0.012 0.000 0.349 150 D C -1.050 175.218 176.300 -0.054 0.000 1.540 150 D CA -0.479 53.590 54.000 0.116 0.000 0.778 150 D CB 0.306 41.144 40.800 0.063 0.000 1.213 150 D HN 0.042 nan 8.370 nan 0.000 0.451 151 L N 2.153 123.163 121.223 -0.356 0.000 2.499 151 L HA 0.282 4.629 4.340 0.012 0.000 0.273 151 L C 0.115 176.838 176.870 -0.244 0.000 1.195 151 L CA 0.959 55.452 54.840 -0.579 0.000 0.882 151 L CB -0.009 41.768 42.059 -0.469 0.000 1.133 151 L HN 0.240 nan 8.230 nan 0.000 0.483 152 K N 2.778 123.003 120.400 -0.292 0.000 2.615 152 K HA 0.463 4.790 4.320 0.012 0.000 0.291 152 K C -2.789 173.575 176.600 -0.392 0.000 1.017 152 K CA -1.418 54.618 56.287 -0.417 0.000 0.882 152 K CB 0.751 33.115 32.500 -0.226 0.000 1.522 152 K HN 0.059 nan 8.250 nan 0.000 0.412 153 P HA -0.208 nan 4.420 nan 0.000 0.218 153 P C 1.145 178.352 177.300 -0.155 0.000 1.148 153 P CA 1.883 64.817 63.100 -0.278 0.000 0.822 153 P CB 0.083 31.630 31.700 -0.256 0.000 0.784 154 S N -1.692 113.931 115.700 -0.128 0.000 2.474 154 S HA -0.069 4.408 4.470 0.012 0.000 0.235 154 S C 1.586 176.154 174.600 -0.054 0.000 0.997 154 S CA 0.856 59.018 58.200 -0.063 0.000 0.949 154 S CB -1.002 62.179 63.200 -0.030 0.000 0.766 154 S HN 0.128 nan 8.310 nan 0.000 0.517 155 N N 1.013 119.668 118.700 -0.076 0.000 2.353 155 N HA 0.253 5.000 4.740 0.012 0.000 0.185 155 N C -0.289 175.199 175.510 -0.037 0.000 1.098 155 N CA 0.220 53.247 53.050 -0.039 0.000 0.872 155 N CB 0.113 38.596 38.487 -0.007 0.000 0.970 155 N HN 0.448 nan 8.380 nan 0.000 0.467 156 L N 1.267 122.447 121.223 -0.072 0.000 2.265 156 L HA 0.509 4.856 4.340 0.012 0.000 0.289 156 L C 0.005 176.846 176.870 -0.049 0.000 1.033 156 L CA -0.708 54.092 54.840 -0.066 0.000 0.814 156 L CB 1.401 43.399 42.059 -0.102 0.000 1.203 156 L HN -0.114 nan 8.230 nan 0.000 0.423 157 A N 4.223 127.024 122.820 -0.031 0.000 2.305 157 A HA 0.831 5.158 4.320 0.012 0.000 0.322 157 A C -0.293 177.275 177.584 -0.028 0.000 1.187 157 A CA -0.492 51.532 52.037 -0.021 0.000 0.825 157 A CB 1.394 20.392 19.000 -0.002 0.000 1.164 157 A HN 0.549 nan 8.150 nan 0.000 0.498 158 V N 0.281 120.180 119.914 -0.025 0.000 3.158 158 V HA 0.923 5.050 4.120 0.012 0.000 0.311 158 V C -0.779 175.310 176.094 -0.009 0.000 1.181 158 V CA -0.818 61.467 62.300 -0.025 0.000 1.054 158 V CB 2.009 33.810 31.823 -0.036 0.000 1.085 158 V HN 1.152 nan 8.190 nan 0.000 0.446 159 N N -1.093 117.606 118.700 -0.001 0.000 3.157 159 N HA 0.338 5.085 4.740 0.012 0.000 0.291 159 N C 0.876 176.392 175.510 0.009 0.000 1.515 159 N CA -0.179 52.874 53.050 0.006 0.000 0.807 159 N CB 0.315 38.809 38.487 0.012 0.000 1.672 159 N HN 0.832 nan 8.380 nan 0.000 0.592 160 E N 0.548 120.755 120.200 0.010 0.000 2.172 160 E HA -0.345 4.012 4.350 0.012 0.000 0.213 160 E C -0.145 176.465 176.600 0.016 0.000 1.051 160 E CA 2.572 58.978 56.400 0.010 0.000 0.860 160 E CB -0.975 28.733 29.700 0.013 0.000 0.755 160 E HN 0.830 nan 8.360 nan 0.000 0.462 161 D N -0.505 119.914 120.400 0.031 0.000 2.325 161 D HA 0.078 4.725 4.640 0.012 0.000 0.234 161 D C 0.425 176.786 176.300 0.101 0.000 1.122 161 D CA 0.213 54.242 54.000 0.047 0.000 0.850 161 D CB -0.471 40.353 40.800 0.041 0.000 0.921 161 D HN 0.375 nan 8.370 nan 0.000 0.513 162 C N 0.270 119.625 119.300 0.091 0.000 4.417 162 C HA -0.193 4.275 4.460 0.012 0.000 0.284 162 C C 0.099 175.216 174.990 0.213 0.000 1.379 162 C CA 0.030 59.136 59.018 0.147 0.000 1.918 162 C CB -2.396 25.488 27.740 0.240 0.000 1.280 162 C HN 0.537 nan 8.230 nan 0.000 0.783 163 E N 0.134 120.420 120.200 0.143 0.000 2.283 163 E HA 0.563 4.920 4.350 0.012 0.000 0.278 163 E C -0.029 176.550 176.600 -0.035 0.000 1.027 163 E CA -0.085 56.359 56.400 0.073 0.000 0.843 163 E CB 1.173 30.918 29.700 0.077 0.000 1.062 163 E HN 0.618 nan 8.360 nan 0.000 0.401 164 L N 2.294 123.450 121.223 -0.111 0.000 2.354 164 L HA 0.572 4.919 4.340 0.012 0.000 0.269 164 L C -1.270 175.552 176.870 -0.081 0.000 1.005 164 L CA -0.625 54.151 54.840 -0.106 0.000 0.819 164 L CB 1.282 43.247 42.059 -0.156 0.000 1.311 164 L HN 0.414 nan 8.230 nan 0.000 0.423 165 K N 4.545 124.917 120.400 -0.046 0.000 2.469 165 K HA 0.553 4.880 4.320 0.012 0.000 0.254 165 K C -1.409 175.198 176.600 0.012 0.000 0.939 165 K CA -0.684 55.598 56.287 -0.008 0.000 0.812 165 K CB 2.656 35.167 32.500 0.019 0.000 1.301 165 K HN 0.518 nan 8.250 nan 0.000 0.433 166 I N 3.988 124.591 120.570 0.055 0.000 2.353 166 I HA 0.308 4.486 4.170 0.012 0.000 0.293 166 I C -0.159 176.087 176.117 0.215 0.000 0.992 166 I CA -0.674 60.698 61.300 0.120 0.000 1.268 166 I CB 0.647 38.731 38.000 0.140 0.000 1.387 166 I HN 0.275 nan 8.210 nan 0.000 0.478 167 L N 4.011 125.318 121.223 0.141 0.000 2.304 167 L HA 0.466 4.813 4.340 0.012 0.000 0.268 167 L C -0.064 176.731 176.870 -0.126 0.000 1.010 167 L CA -1.007 53.824 54.840 -0.016 0.000 0.813 167 L CB 0.898 42.918 42.059 -0.065 0.000 1.315 167 L HN 0.585 nan 8.230 nan 0.000 0.445 168 D N 1.617 121.739 120.400 -0.464 0.000 2.810 168 D HA -0.211 4.436 4.640 0.012 0.000 0.224 168 D C -0.763 175.087 176.300 -0.751 0.000 1.222 168 D CA 0.974 54.629 54.000 -0.575 0.000 0.698 168 D CB -0.940 39.657 40.800 -0.338 0.000 0.961 168 D HN 0.283 nan 8.370 nan 0.000 0.403 169 F N -2.138 117.482 119.950 -0.551 0.000 2.432 169 F HA 0.598 5.133 4.527 0.013 0.000 0.329 169 F C 1.556 177.082 175.800 -0.458 0.000 1.076 169 F CA -0.953 56.543 58.000 -0.839 0.000 1.018 169 F CB 0.843 39.553 39.000 -0.484 0.000 1.201 169 F HN 0.021 nan 8.300 nan 0.000 0.489 170 G N 1.248 109.967 108.800 -0.135 0.000 2.187 170 G HA2 -0.284 3.683 3.960 0.012 0.000 0.261 170 G HA3 -0.284 3.683 3.960 0.012 0.000 0.261 170 G C 0.454 175.290 174.900 -0.106 0.000 1.000 170 G CA 0.764 45.830 45.100 -0.058 0.000 0.718 170 G HN 0.729 nan 8.290 nan 0.000 0.519 171 L N -0.511 120.595 121.223 -0.196 0.000 2.253 171 L HA 0.403 4.750 4.340 0.012 0.000 0.205 171 L C 2.398 179.190 176.870 -0.130 0.000 1.078 171 L CA 0.608 55.340 54.840 -0.180 0.000 0.805 171 L CB -0.420 41.480 42.059 -0.264 0.000 0.963 171 L HN 0.950 nan 8.230 nan 0.000 0.459 172 A N 1.619 124.361 122.820 -0.131 0.000 2.409 172 A HA -0.254 4.074 4.320 0.012 0.000 0.290 172 A C 0.427 177.971 177.584 -0.068 0.000 1.440 172 A CA 0.942 52.925 52.037 -0.090 0.000 0.775 172 A CB -1.512 17.468 19.000 -0.033 0.000 1.069 172 A HN 0.496 nan 8.150 nan 0.000 0.389 173 R N 0.246 120.687 120.500 -0.097 0.000 2.402 173 R HA 0.409 4.756 4.340 0.012 0.000 0.290 173 R C -0.660 175.680 176.300 0.067 0.000 1.321 173 R CA -0.182 55.897 56.100 -0.035 0.000 1.283 173 R CB 0.731 30.994 30.300 -0.063 0.000 1.111 173 R HN 0.770 nan 8.270 nan 0.000 0.578 174 H N 0.369 119.425 119.070 -0.023 0.000 2.771 174 H HA 0.198 4.761 4.556 0.012 0.000 0.361 174 H C -0.224 175.098 175.328 -0.009 0.000 1.108 174 H CA -0.791 55.249 56.048 -0.013 0.000 1.201 174 H CB 2.310 32.067 29.762 -0.007 0.000 1.681 174 H HN 0.381 nan 8.280 nan 0.000 0.534 175 T N 0.217 114.786 114.554 0.025 0.000 2.856 175 T HA -0.010 4.347 4.350 0.012 0.000 0.292 175 T C 1.053 175.730 174.700 -0.038 0.000 0.980 175 T CA -0.869 61.223 62.100 -0.012 0.000 1.091 175 T CB 1.002 69.853 68.868 -0.030 0.000 0.936 175 T HN 0.576 nan 8.240 nan 0.000 0.503 176 D N 2.145 122.540 120.400 -0.007 0.000 2.239 176 D HA -0.220 4.427 4.640 0.012 0.000 0.202 176 D C 1.104 177.406 176.300 0.004 0.000 0.993 176 D CA 1.215 55.219 54.000 0.008 0.000 0.874 176 D CB -0.240 40.557 40.800 -0.004 0.000 0.922 176 D HN 0.764 nan 8.370 nan 0.000 0.464 177 D N 0.828 121.212 120.400 -0.028 0.000 2.347 177 D HA -0.094 4.553 4.640 0.012 0.000 0.215 177 D C 1.909 178.168 176.300 -0.068 0.000 0.976 177 D CA 0.592 54.573 54.000 -0.031 0.000 0.884 177 D CB 0.134 40.915 40.800 -0.031 0.000 0.915 177 D HN 0.467 nan 8.370 nan 0.000 0.526 178 E N -0.655 119.467 120.200 -0.130 0.000 2.447 178 E HA -0.015 4.342 4.350 0.012 0.000 0.195 178 E C 1.158 177.646 176.600 -0.187 0.000 1.028 178 E CA 0.148 56.431 56.400 -0.194 0.000 0.876 178 E CB 0.030 29.528 29.700 -0.336 0.000 0.885 178 E HN 0.330 nan 8.360 nan 0.000 0.500 179 M N 1.813 121.341 119.600 -0.121 0.000 2.475 179 M HA 0.187 4.674 4.480 0.012 0.000 0.261 179 M C -0.339 175.901 176.300 -0.100 0.000 1.177 179 M CA 0.257 55.500 55.300 -0.095 0.000 0.979 179 M CB 0.959 33.566 32.600 0.012 0.000 1.482 179 M HN -0.089 nan 8.290 nan 0.000 0.484 180 T N 0.607 115.133 114.554 -0.047 0.000 2.859 180 T HA 0.703 5.060 4.350 0.012 0.000 0.281 180 T C 0.457 175.134 174.700 -0.039 0.000 1.005 180 T CA 0.041 62.138 62.100 -0.006 0.000 1.025 180 T CB 2.029 70.934 68.868 0.063 0.000 0.977 180 T HN 0.623 nan 8.240 nan 0.000 0.458 181 G N 1.210 110.003 108.800 -0.012 0.000 2.698 181 G HA2 -0.206 3.761 3.960 0.012 0.000 0.225 181 G HA3 -0.206 3.761 3.960 0.012 0.000 0.225 181 G C -0.791 174.155 174.900 0.075 0.000 1.345 181 G CA -0.793 44.335 45.100 0.046 0.000 0.871 181 G HN 0.776 nan 8.290 nan 0.000 0.540 182 Y N 1.362 121.672 120.300 0.017 0.000 2.532 182 Y HA 0.420 4.977 4.550 0.012 0.000 0.337 182 Y C 1.132 176.971 175.900 -0.100 0.000 1.274 182 Y CA 0.306 58.462 58.100 0.094 0.000 1.817 182 Y CB -0.397 38.155 38.460 0.154 0.000 1.769 182 Y HN 1.014 nan 8.280 nan 0.000 0.447 183 V N 0.700 120.327 119.914 -0.478 0.000 2.604 183 V HA 0.753 4.880 4.120 0.012 0.000 0.305 183 V C 0.620 175.814 176.094 -1.501 0.000 1.043 183 V CA -0.356 61.509 62.300 -0.725 0.000 0.888 183 V CB 1.295 32.877 31.823 -0.401 0.000 0.995 183 V HN 0.466 nan 8.190 nan 0.000 0.429 184 A N 2.603 124.529 122.820 -1.490 0.000 2.172 184 A HA 0.000 4.327 4.320 0.012 0.000 0.216 184 A C 2.080 179.366 177.584 -0.497 0.000 1.154 184 A CA 1.843 53.041 52.037 -1.398 0.000 0.701 184 A CB -0.860 17.825 19.000 -0.526 0.000 0.789 184 A HN 1.435 nan 8.150 nan 0.000 0.465 185 T N -2.289 112.034 114.554 -0.385 0.000 2.746 185 T HA -0.153 4.204 4.350 0.012 0.000 0.267 185 T C 1.719 176.386 174.700 -0.056 0.000 1.039 185 T CA 1.364 63.402 62.100 -0.102 0.000 1.142 185 T CB -0.268 68.568 68.868 -0.053 0.000 0.866 185 T HN 0.425 nan 8.240 nan 0.000 0.444 186 R N -0.844 119.527 120.500 -0.215 0.000 2.426 186 R HA 0.118 4.466 4.340 0.012 0.000 0.263 186 R C 0.516 176.828 176.300 0.020 0.000 0.961 186 R CA -0.286 55.751 56.100 -0.105 0.000 1.086 186 R CB -0.048 30.130 30.300 -0.205 0.000 1.186 186 R HN 0.464 nan 8.270 nan 0.000 0.537 187 W N -0.727 120.493 121.300 -0.133 0.000 3.197 187 W HA 0.115 4.782 4.660 0.012 0.000 0.274 187 W C 0.134 176.405 176.519 -0.413 0.000 1.297 187 W CA -0.041 57.111 57.345 -0.322 0.000 1.662 187 W CB -0.027 29.088 29.460 -0.575 0.000 1.106 187 W HN 0.134 nan 8.180 nan 0.000 0.663 188 Y N 0.461 120.946 120.300 0.308 0.000 2.612 188 Y HA 0.217 4.774 4.550 0.012 0.000 0.250 188 Y C 1.022 177.102 175.900 0.300 0.000 1.175 188 Y CA -0.613 57.653 58.100 0.276 0.000 1.205 188 Y CB -0.107 38.445 38.460 0.154 0.000 1.201 188 Y HN -0.241 nan 8.280 nan 0.000 0.532 189 R N 0.498 121.192 120.500 0.324 0.000 2.598 189 R HA 0.824 5.171 4.340 0.012 0.000 0.279 189 R C -0.114 176.189 176.300 0.005 0.000 0.984 189 R CA -0.845 55.367 56.100 0.185 0.000 0.999 189 R CB 0.997 31.325 30.300 0.046 0.000 1.114 189 R HN 0.008 nan 8.270 nan 0.000 0.493 190 A N 3.186 125.862 122.820 -0.240 0.000 2.477 190 A HA 0.198 4.525 4.320 0.012 0.000 0.246 190 A C -1.420 175.711 177.584 -0.754 0.000 1.078 190 A CA -1.483 50.032 52.037 -0.869 0.000 0.770 190 A CB -0.043 18.641 19.000 -0.527 0.000 1.011 190 A HN 0.796 nan 8.150 nan 0.000 0.494 191 P HA -0.259 nan 4.420 nan 0.000 0.216 191 P C 1.145 177.758 177.300 -1.144 0.000 1.150 191 P CA 1.726 64.286 63.100 -0.900 0.000 0.837 191 P CB 0.041 31.200 31.700 -0.902 0.000 0.786 192 E N 0.446 120.022 120.200 -1.040 0.000 2.085 192 E HA -0.186 4.172 4.350 0.012 0.000 0.194 192 E C 2.163 178.506 176.600 -0.429 0.000 0.994 192 E CA 1.084 57.013 56.400 -0.785 0.000 0.801 192 E CB -1.160 28.465 29.700 -0.126 0.000 0.743 192 E HN 0.288 nan 8.360 nan 0.000 0.453 193 I N -0.003 120.382 120.570 -0.309 0.000 3.251 193 I HA -0.033 4.144 4.170 0.012 0.000 0.277 193 I C 2.490 178.501 176.117 -0.177 0.000 1.268 193 I CA 0.180 61.382 61.300 -0.163 0.000 1.449 193 I CB 0.071 37.912 38.000 -0.267 0.000 1.083 193 I HN 0.153 nan 8.210 nan 0.000 0.464 194 M N -0.127 119.310 119.600 -0.271 0.000 2.287 194 M HA -0.008 4.480 4.480 0.012 0.000 0.266 194 M C 0.889 177.109 176.300 -0.135 0.000 1.079 194 M CA 1.562 56.772 55.300 -0.150 0.000 1.146 194 M CB 0.355 32.862 32.600 -0.155 0.000 1.374 194 M HN 0.114 nan 8.290 nan 0.000 0.435 195 L N 0.734 121.778 121.223 -0.299 0.000 3.017 195 L HA 0.226 4.573 4.340 0.012 0.000 0.255 195 L C 0.135 176.942 176.870 -0.106 0.000 1.247 195 L CA -0.440 54.279 54.840 -0.201 0.000 1.038 195 L CB -0.482 41.470 42.059 -0.179 0.000 1.380 195 L HN 0.394 nan 8.230 nan 0.000 0.548 196 N N 0.573 119.213 118.700 -0.100 0.000 2.691 196 N HA -0.251 4.496 4.740 0.012 0.000 0.277 196 N C 0.078 175.690 175.510 0.169 0.000 1.029 196 N CA 0.333 53.400 53.050 0.029 0.000 0.798 196 N CB -0.249 38.260 38.487 0.037 0.000 0.922 196 N HN 0.262 nan 8.380 nan 0.000 0.562 197 W N 2.040 123.324 121.300 -0.027 0.000 1.683 197 W HA 0.308 4.975 4.660 0.012 0.000 0.639 197 W C 2.038 178.480 176.519 -0.129 0.000 1.342 197 W CA -0.067 57.241 57.345 -0.061 0.000 1.103 197 W CB -1.457 27.971 29.460 -0.053 0.000 3.445 197 W HN 0.405 nan 8.180 nan 0.000 0.763 198 M N 0.771 120.468 119.600 0.161 0.000 1.670 198 M HA 0.111 4.598 4.480 0.012 0.000 0.128 198 M C 0.338 176.499 176.300 -0.231 0.000 1.161 198 M CA 0.616 55.829 55.300 -0.146 0.000 0.589 198 M CB -0.719 31.856 32.600 -0.041 0.000 0.915 198 M HN 0.109 nan 8.290 nan 0.000 0.298 199 H N -0.575 118.502 119.070 0.012 0.000 2.505 199 H HA 0.391 4.955 4.556 0.012 0.000 0.358 199 H C -1.170 174.137 175.328 -0.035 0.000 1.304 199 H CA -0.122 55.852 56.048 -0.124 0.000 1.393 199 H CB 0.381 30.040 29.762 -0.171 0.000 1.591 199 H HN 0.665 nan 8.280 nan 0.000 0.595 200 Y N -0.541 119.839 120.300 0.134 0.000 2.536 200 Y HA 0.381 4.938 4.550 0.011 0.000 0.347 200 Y C -0.237 175.691 175.900 0.046 0.000 1.000 200 Y CA -1.398 56.741 58.100 0.064 0.000 1.051 200 Y CB 0.925 39.400 38.460 0.024 0.000 1.259 200 Y HN 0.557 nan 8.280 nan 0.000 0.468 201 N N 0.793 119.663 118.700 0.284 0.000 2.906 201 N HA 0.199 4.946 4.740 0.012 0.000 0.327 201 N C 0.168 175.735 175.510 0.095 0.000 1.344 201 N CA -0.812 52.333 53.050 0.158 0.000 0.823 201 N CB 0.677 39.201 38.487 0.062 0.000 1.351 201 N HN 0.871 nan 8.380 nan 0.000 0.604 202 Q N -0.336 119.418 119.800 -0.077 0.000 2.248 202 Q HA -0.144 4.204 4.340 0.012 0.000 0.208 202 Q C 1.425 177.320 176.000 -0.175 0.000 0.984 202 Q CA 2.268 57.866 55.803 -0.342 0.000 0.875 202 Q CB -0.614 27.654 28.738 -0.783 0.000 0.910 202 Q HN 0.844 nan 8.270 nan 0.000 0.433 203 T N -1.633 112.904 114.554 -0.029 0.000 3.025 203 T HA -0.074 4.283 4.350 0.012 0.000 0.270 203 T C 1.916 176.690 174.700 0.123 0.000 1.126 203 T CA 0.929 63.072 62.100 0.072 0.000 1.105 203 T CB -0.632 68.294 68.868 0.096 0.000 0.884 203 T HN 0.285 nan 8.240 nan 0.000 0.522 204 V N 0.303 120.264 119.914 0.078 0.000 2.343 204 V HA -0.159 3.968 4.120 0.012 0.000 0.247 204 V C 2.185 178.361 176.094 0.137 0.000 1.051 204 V CA 1.945 64.278 62.300 0.056 0.000 1.036 204 V CB -0.875 30.885 31.823 -0.104 0.000 0.654 204 V HN 0.240 nan 8.190 nan 0.000 0.451 205 D N 0.570 121.053 120.400 0.138 0.000 2.144 205 D HA -0.067 4.580 4.640 0.012 0.000 0.199 205 D C 2.168 178.569 176.300 0.168 0.000 0.984 205 D CA 1.351 55.451 54.000 0.167 0.000 0.834 205 D CB -0.181 40.786 40.800 0.278 0.000 0.955 205 D HN 0.396 nan 8.370 nan 0.000 0.465 206 I N 0.432 121.118 120.570 0.194 0.000 2.394 206 I HA -0.203 3.974 4.170 0.012 0.000 0.251 206 I C 2.249 178.470 176.117 0.173 0.000 1.136 206 I CA 0.610 62.004 61.300 0.157 0.000 1.425 206 I CB -0.845 37.246 38.000 0.152 0.000 1.079 206 I HN 0.299 nan 8.210 nan 0.000 0.425 207 W N 1.879 123.218 121.300 0.065 0.000 2.388 207 W HA -0.175 4.492 4.660 0.011 0.000 0.294 207 W C 2.367 178.946 176.519 0.100 0.000 1.212 207 W CA 1.434 58.830 57.345 0.084 0.000 1.271 207 W CB -0.258 29.244 29.460 0.070 0.000 1.126 207 W HN 0.070 nan 8.180 nan 0.000 0.535 208 S N 0.915 116.786 115.700 0.286 0.000 2.368 208 S HA -0.174 4.303 4.470 0.012 0.000 0.224 208 S C 1.887 176.524 174.600 0.061 0.000 1.029 208 S CA 1.633 59.958 58.200 0.208 0.000 0.988 208 S CB -0.727 62.565 63.200 0.153 0.000 0.838 208 S HN 0.103 nan 8.310 nan 0.000 0.462 209 V N 1.864 121.787 119.914 0.016 0.000 2.469 209 V HA -0.163 3.964 4.120 0.012 0.000 0.251 209 V C 2.572 178.631 176.094 -0.059 0.000 1.064 209 V CA 1.864 64.146 62.300 -0.030 0.000 1.066 209 V CB -1.523 30.285 31.823 -0.026 0.000 0.667 209 V HN 0.589 nan 8.190 nan 0.000 0.461 210 G N -1.035 107.698 108.800 -0.111 0.000 2.421 210 G HA2 -0.262 3.705 3.960 0.012 0.000 0.216 210 G HA3 -0.262 3.705 3.960 0.012 0.000 0.216 210 G C 1.709 176.468 174.900 -0.234 0.000 1.171 210 G CA 1.312 46.283 45.100 -0.214 0.000 0.775 210 G HN 0.551 nan 8.290 nan 0.000 0.543 211 C N 0.287 119.471 119.300 -0.193 0.000 2.422 211 C HA 0.100 4.568 4.460 0.012 0.000 0.279 211 C C 2.813 177.843 174.990 0.067 0.000 1.305 211 C CA 0.268 59.242 59.018 -0.072 0.000 1.757 211 C CB -0.961 26.850 27.740 0.118 0.000 1.962 211 C HN 0.456 nan 8.230 nan 0.000 0.499 212 I N 0.311 120.923 120.570 0.070 0.000 2.233 212 I HA -0.226 3.951 4.170 0.012 0.000 0.243 212 I C 2.670 178.781 176.117 -0.010 0.000 1.093 212 I CA 1.515 62.835 61.300 0.034 0.000 1.380 212 I CB -0.458 37.505 38.000 -0.062 0.000 1.067 212 I HN 0.316 nan 8.210 nan 0.000 0.413 213 M N 0.800 120.372 119.600 -0.048 0.000 2.159 213 M HA -0.211 4.276 4.480 0.012 0.000 0.263 213 M C 2.370 178.602 176.300 -0.114 0.000 1.063 213 M CA 2.058 57.325 55.300 -0.055 0.000 1.110 213 M CB -0.106 32.455 32.600 -0.064 0.000 1.374 213 M HN 0.277 nan 8.290 nan 0.000 0.411 214 A N 0.142 122.845 122.820 -0.195 0.000 1.877 214 A HA -0.249 4.078 4.320 0.012 0.000 0.216 214 A C 1.895 179.461 177.584 -0.029 0.000 1.186 214 A CA 2.136 54.036 52.037 -0.229 0.000 0.620 214 A CB -0.923 17.929 19.000 -0.247 0.000 0.822 214 A HN 0.683 nan 8.150 nan 0.000 0.443 215 E N -0.161 120.031 120.200 -0.012 0.000 2.038 215 E HA -0.175 4.182 4.350 0.012 0.000 0.195 215 E C 1.936 178.555 176.600 0.031 0.000 1.000 215 E CA 1.360 57.775 56.400 0.025 0.000 0.803 215 E CB -0.272 29.478 29.700 0.084 0.000 0.750 215 E HN 0.608 nan 8.360 nan 0.000 0.448 216 L N 0.443 121.683 121.223 0.029 0.000 2.127 216 L HA -0.228 4.120 4.340 0.012 0.000 0.211 216 L C 2.442 179.344 176.870 0.053 0.000 1.089 216 L CA 0.814 55.681 54.840 0.044 0.000 0.757 216 L CB -0.417 41.672 42.059 0.051 0.000 0.899 216 L HN 0.271 nan 8.230 nan 0.000 0.434 217 L N -0.691 120.556 121.223 0.039 0.000 2.034 217 L HA -0.132 4.215 4.340 0.012 0.000 0.203 217 L C 2.847 179.750 176.870 0.056 0.000 1.074 217 L CA 1.869 56.738 54.840 0.049 0.000 0.748 217 L CB -0.870 41.200 42.059 0.018 0.000 0.905 217 L HN 0.381 nan 8.230 nan 0.000 0.439 218 T N -3.130 111.463 114.554 0.064 0.000 2.995 218 T HA 0.035 4.392 4.350 0.012 0.000 0.269 218 T C 1.512 176.222 174.700 0.017 0.000 1.091 218 T CA 0.760 62.885 62.100 0.042 0.000 1.128 218 T CB -0.015 68.874 68.868 0.034 0.000 0.891 218 T HN 0.549 nan 8.240 nan 0.000 0.492 219 G N 1.109 109.922 108.800 0.023 0.000 2.143 219 G HA2 -0.229 3.738 3.960 0.012 0.000 0.249 219 G HA3 -0.229 3.738 3.960 0.012 0.000 0.249 219 G C 0.097 174.999 174.900 0.004 0.000 0.981 219 G CA 0.124 45.236 45.100 0.020 0.000 0.665 219 G HN 0.762 nan 8.290 nan 0.000 0.528 220 R N -0.597 119.892 120.500 -0.018 0.000 2.771 220 R HA 0.518 4.866 4.340 0.012 0.000 0.274 220 R C -0.436 175.809 176.300 -0.092 0.000 0.987 220 R CA -0.623 55.445 56.100 -0.054 0.000 0.908 220 R CB 1.243 31.493 30.300 -0.083 0.000 1.213 220 R HN 0.107 nan 8.270 nan 0.000 0.468 221 T N 2.911 117.379 114.554 -0.143 0.000 2.853 221 T HA -0.006 4.351 4.350 0.012 0.000 0.298 221 T C 1.299 175.789 174.700 -0.350 0.000 0.978 221 T CA -0.015 61.938 62.100 -0.246 0.000 1.152 221 T CB 0.527 69.122 68.868 -0.455 0.000 0.914 221 T HN 0.333 nan 8.240 nan 0.000 0.539 222 L N 4.213 125.195 121.223 -0.403 0.000 1.948 222 L HA 0.148 4.495 4.340 0.012 0.000 0.212 222 L C 0.485 176.934 176.870 -0.700 0.000 1.074 222 L CA 1.880 56.337 54.840 -0.637 0.000 0.753 222 L CB -0.287 41.227 42.059 -0.907 0.000 0.888 222 L HN 0.615 nan 8.230 nan 0.000 0.432 223 F N 1.615 121.391 119.950 -0.289 0.000 2.334 223 F HA 0.390 4.924 4.527 0.012 0.000 0.343 223 F C -1.995 173.429 175.800 -0.626 0.000 1.136 223 F CA -2.817 55.004 58.000 -0.299 0.000 1.237 223 F CB -0.255 38.681 39.000 -0.106 0.000 1.525 223 F HN 0.125 nan 8.300 nan 0.000 0.528 224 P HA 0.170 nan 4.420 nan 0.000 0.225 224 P C 0.474 177.446 177.300 -0.546 0.000 1.830 224 P CA 0.205 62.353 63.100 -1.587 0.000 1.051 224 P CB 0.570 31.511 31.700 -1.266 0.000 1.929 225 G N 1.209 109.919 108.800 -0.150 0.000 2.507 225 G HA2 0.276 4.243 3.960 0.012 0.000 0.271 225 G HA3 0.276 4.243 3.960 0.012 0.000 0.271 225 G C 1.128 176.281 174.900 0.420 0.000 1.189 225 G CA -0.255 44.962 45.100 0.195 0.000 0.859 225 G HN 0.307 nan 8.290 nan 0.000 0.542 226 T N -2.488 112.278 114.554 0.353 0.000 3.113 226 T HA 0.211 4.568 4.350 0.012 0.000 0.256 226 T C 0.339 175.156 174.700 0.195 0.000 1.131 226 T CA 0.829 63.148 62.100 0.364 0.000 1.074 226 T CB -0.356 68.658 68.868 0.243 0.000 0.944 226 T HN 0.789 nan 8.240 nan 0.000 0.516 227 D N -2.130 118.344 120.400 0.123 0.000 2.764 227 D HA 0.139 4.786 4.640 0.012 0.000 0.293 227 D C 0.371 176.676 176.300 0.009 0.000 1.287 227 D CA -0.868 53.156 54.000 0.040 0.000 0.768 227 D CB 0.033 40.889 40.800 0.093 0.000 1.288 227 D HN -0.085 nan 8.370 nan 0.000 0.426 228 H N -0.299 118.791 119.070 0.034 0.000 2.321 228 H HA -0.115 4.448 4.556 0.012 0.000 0.295 228 H C 1.523 176.864 175.328 0.022 0.000 1.102 228 H CA 1.690 57.744 56.048 0.010 0.000 1.266 228 H CB 0.013 29.762 29.762 -0.023 0.000 1.363 228 H HN 0.341 nan 8.280 nan 0.000 0.492 229 I N 0.880 121.543 120.570 0.154 0.000 2.233 229 I HA -0.184 3.993 4.170 0.012 0.000 0.243 229 I C 2.396 178.585 176.117 0.120 0.000 1.093 229 I CA 1.166 62.544 61.300 0.129 0.000 1.380 229 I CB -1.155 36.902 38.000 0.095 0.000 1.067 229 I HN 0.180 nan 8.210 nan 0.000 0.413 230 D N 0.426 120.889 120.400 0.105 0.000 2.149 230 D HA -0.285 4.362 4.640 0.012 0.000 0.198 230 D C 2.176 178.526 176.300 0.083 0.000 0.990 230 D CA 1.540 55.598 54.000 0.097 0.000 0.839 230 D CB 0.096 40.960 40.800 0.107 0.000 0.948 230 D HN 0.269 nan 8.370 nan 0.000 0.460 231 Q N -0.192 119.656 119.800 0.079 0.000 2.030 231 Q HA -0.156 4.192 4.340 0.012 0.000 0.204 231 Q C 2.132 178.124 176.000 -0.013 0.000 0.986 231 Q CA 1.603 57.437 55.803 0.052 0.000 0.843 231 Q CB -0.687 28.080 28.738 0.048 0.000 0.904 231 Q HN 0.433 nan 8.270 nan 0.000 0.420 232 L N 0.560 121.788 121.223 0.009 0.000 2.012 232 L HA -0.187 4.160 4.340 0.012 0.000 0.210 232 L C 1.911 178.782 176.870 0.001 0.000 1.073 232 L CA 2.032 56.866 54.840 -0.010 0.000 0.748 232 L CB -0.457 41.655 42.059 0.088 0.000 0.891 232 L HN 0.171 nan 8.230 nan 0.000 0.431 233 K N -0.883 119.546 120.400 0.048 0.000 2.032 233 K HA -0.184 4.143 4.320 0.012 0.000 0.209 233 K C 2.042 178.659 176.600 0.030 0.000 1.048 233 K CA 1.450 57.767 56.287 0.049 0.000 0.927 233 K CB -0.459 32.083 32.500 0.069 0.000 0.712 233 K HN 0.207 nan 8.250 nan 0.000 0.441 234 L N 1.381 122.622 121.223 0.030 0.000 2.042 234 L HA -0.181 4.166 4.340 0.012 0.000 0.210 234 L C 2.169 179.060 176.870 0.035 0.000 1.076 234 L CA 1.561 56.449 54.840 0.080 0.000 0.749 234 L CB -0.542 41.606 42.059 0.149 0.000 0.893 234 L HN 0.195 nan 8.230 nan 0.000 0.432 235 I N -1.341 119.062 120.570 -0.279 0.000 2.179 235 I HA -0.331 3.846 4.170 0.012 0.000 0.242 235 I C 2.322 178.405 176.117 -0.056 0.000 1.088 235 I CA 1.165 62.146 61.300 -0.532 0.000 1.357 235 I CB -0.274 37.398 38.000 -0.547 0.000 1.051 235 I HN 0.207 nan 8.210 nan 0.000 0.409 236 L N 0.177 121.397 121.223 -0.005 0.000 2.141 236 L HA -0.190 4.157 4.340 0.012 0.000 0.209 236 L C 2.733 179.654 176.870 0.085 0.000 1.094 236 L CA 1.020 55.898 54.840 0.064 0.000 0.763 236 L CB -0.597 41.494 42.059 0.054 0.000 0.908 236 L HN 0.257 nan 8.230 nan 0.000 0.437 237 R N 0.391 120.938 120.500 0.077 0.000 2.096 237 R HA -0.214 4.133 4.340 0.012 0.000 0.235 237 R C 2.281 178.644 176.300 0.105 0.000 1.127 237 R CA 1.540 57.687 56.100 0.078 0.000 0.968 237 R CB -0.107 30.232 30.300 0.064 0.000 0.861 237 R HN 0.239 nan 8.270 nan 0.000 0.440 238 L N 0.241 121.555 121.223 0.153 0.000 2.084 238 L HA -0.052 4.295 4.340 0.012 0.000 0.202 238 L C 2.041 179.074 176.870 0.272 0.000 1.074 238 L CA 1.424 56.367 54.840 0.172 0.000 0.757 238 L CB -0.067 42.114 42.059 0.203 0.000 0.918 238 L HN 0.116 nan 8.230 nan 0.000 0.444 239 V N -1.985 118.112 119.914 0.306 0.000 3.608 239 V HA 0.535 4.663 4.120 0.012 0.000 0.269 239 V C 0.980 177.209 176.094 0.226 0.000 1.245 239 V CA 0.206 62.714 62.300 0.346 0.000 1.138 239 V CB -1.327 30.739 31.823 0.405 0.000 0.841 239 V HN 0.698 nan 8.190 nan 0.000 0.451 240 G N 0.903 109.803 108.800 0.167 0.000 2.699 240 G HA2 -0.018 3.949 3.960 0.012 0.000 0.686 240 G HA3 -0.018 3.949 3.960 0.012 0.000 0.686 240 G C -0.221 174.734 174.900 0.092 0.000 1.301 240 G CA -0.205 44.962 45.100 0.112 0.000 0.816 240 G HN 1.425 nan 8.290 nan 0.000 0.595 241 T N -0.027 114.560 114.554 0.055 0.000 2.868 241 T HA 0.651 5.008 4.350 0.012 0.000 0.292 241 T C -1.635 173.077 174.700 0.020 0.000 1.028 241 T CA -0.644 61.474 62.100 0.030 0.000 1.059 241 T CB 1.214 70.080 68.868 -0.004 0.000 0.991 241 T HN 0.567 nan 8.240 nan 0.000 0.531 242 P HA 0.370 nan 4.420 nan 0.000 0.270 242 P C 0.131 177.404 177.300 -0.045 0.000 1.221 242 P CA -0.140 62.935 63.100 -0.043 0.000 0.788 242 P CB 0.075 31.688 31.700 -0.145 0.000 0.904 243 G N -0.771 108.003 108.800 -0.043 0.000 2.498 243 G HA2 0.474 4.442 3.960 0.012 0.000 0.312 243 G HA3 0.474 4.442 3.960 0.012 0.000 0.312 243 G C 0.809 175.676 174.900 -0.054 0.000 1.230 243 G CA -0.140 44.938 45.100 -0.036 0.000 0.968 243 G HN 0.492 nan 8.290 nan 0.000 0.481 244 A N 0.612 123.403 122.820 -0.048 0.000 1.906 244 A HA -0.256 4.072 4.320 0.012 0.000 0.222 244 A C 2.180 179.732 177.584 -0.053 0.000 1.282 244 A CA 2.843 54.849 52.037 -0.052 0.000 0.675 244 A CB -0.756 18.222 19.000 -0.037 0.000 0.838 244 A HN 0.801 nan 8.150 nan 0.000 0.469 245 E N -0.103 120.075 120.200 -0.036 0.000 2.035 245 E HA -0.215 4.142 4.350 0.012 0.000 0.204 245 E C 1.896 178.472 176.600 -0.040 0.000 1.025 245 E CA 1.792 58.175 56.400 -0.029 0.000 0.835 245 E CB -0.541 29.152 29.700 -0.012 0.000 0.764 245 E HN 0.500 nan 8.360 nan 0.000 0.457 246 L N 0.145 121.341 121.223 -0.044 0.000 2.141 246 L HA -0.066 4.281 4.340 0.012 0.000 0.209 246 L C 2.268 179.058 176.870 -0.134 0.000 1.094 246 L CA 1.392 56.196 54.840 -0.060 0.000 0.763 246 L CB -0.767 41.271 42.059 -0.035 0.000 0.908 246 L HN 0.359 nan 8.230 nan 0.000 0.437 247 L N 0.914 122.045 121.223 -0.152 0.000 2.083 247 L HA -0.227 4.120 4.340 0.012 0.000 0.209 247 L C 2.692 179.459 176.870 -0.171 0.000 1.083 247 L CA 1.962 56.677 54.840 -0.208 0.000 0.752 247 L CB -0.692 41.266 42.059 -0.169 0.000 0.899 247 L HN 0.287 nan 8.230 nan 0.000 0.433 248 K N -0.448 119.885 120.400 -0.112 0.000 2.103 248 K HA -0.163 4.164 4.320 0.012 0.000 0.204 248 K C 1.846 178.396 176.600 -0.083 0.000 1.052 248 K CA 1.199 57.434 56.287 -0.087 0.000 0.945 248 K CB 0.011 32.477 32.500 -0.057 0.000 0.722 248 K HN 0.277 nan 8.250 nan 0.000 0.443 249 K N 0.527 120.881 120.400 -0.077 0.000 2.574 249 K HA 0.024 4.352 4.320 0.012 0.000 0.193 249 K C 0.222 176.774 176.600 -0.081 0.000 1.035 249 K CA 0.325 56.578 56.287 -0.055 0.000 0.982 249 K CB 0.067 32.551 32.500 -0.025 0.000 0.795 249 K HN 0.191 nan 8.250 nan 0.000 0.491 250 I N 1.955 122.437 120.570 -0.147 0.000 2.278 250 I HA -0.044 4.133 4.170 0.012 0.000 0.296 250 I C 0.858 176.889 176.117 -0.144 0.000 1.121 250 I CA -0.153 61.033 61.300 -0.189 0.000 1.267 250 I CB 1.176 38.923 38.000 -0.422 0.000 1.447 250 I HN 0.138 nan 8.210 nan 0.000 0.509 251 S N 3.072 118.694 115.700 -0.130 0.000 2.374 251 S HA -0.173 4.304 4.470 0.012 0.000 0.227 251 S C 1.190 175.738 174.600 -0.086 0.000 1.037 251 S CA 0.892 59.015 58.200 -0.128 0.000 1.024 251 S CB -0.133 62.910 63.200 -0.262 0.000 0.861 251 S HN 0.715 nan 8.310 nan 0.000 0.456 252 S N 1.091 116.752 115.700 -0.065 0.000 2.533 252 S HA 0.040 4.518 4.470 0.012 0.000 0.282 252 S C 1.158 175.739 174.600 -0.032 0.000 1.304 252 S CA -0.440 57.748 58.200 -0.020 0.000 1.063 252 S CB 0.405 63.633 63.200 0.047 0.000 0.881 252 S HN 0.246 nan 8.310 nan 0.000 0.493 253 E N 2.984 123.173 120.200 -0.019 0.000 2.051 253 E HA -0.064 4.293 4.350 0.012 0.000 0.189 253 E C 2.127 178.724 176.600 -0.004 0.000 0.979 253 E CA 0.861 57.249 56.400 -0.020 0.000 0.803 253 E CB -0.543 29.150 29.700 -0.013 0.000 0.761 253 E HN 0.681 nan 8.360 nan 0.000 0.451 254 S N 0.504 116.213 115.700 0.015 0.000 2.368 254 S HA -0.127 4.350 4.470 0.012 0.000 0.225 254 S C 2.046 176.688 174.600 0.071 0.000 1.030 254 S CA 1.286 59.506 58.200 0.034 0.000 0.999 254 S CB -0.077 63.138 63.200 0.025 0.000 0.844 254 S HN 0.300 nan 8.310 nan 0.000 0.459 255 A N 2.099 124.967 122.820 0.081 0.000 1.851 255 A HA -0.134 4.193 4.320 0.012 0.000 0.216 255 A C 2.193 179.786 177.584 0.015 0.000 1.195 255 A CA 1.863 53.984 52.037 0.141 0.000 0.622 255 A CB -0.988 18.147 19.000 0.226 0.000 0.831 255 A HN 0.621 nan 8.150 nan 0.000 0.444 256 R N -0.422 120.013 120.500 -0.108 0.000 2.119 256 R HA -0.210 4.137 4.340 0.012 0.000 0.246 256 R C 2.113 178.354 176.300 -0.098 0.000 1.146 256 R CA 1.867 57.858 56.100 -0.181 0.000 0.962 256 R CB -0.403 29.804 30.300 -0.154 0.000 0.863 256 R HN 0.618 nan 8.270 nan 0.000 0.442 257 N N -0.412 118.272 118.700 -0.026 0.000 2.166 257 N HA -0.212 4.535 4.740 0.012 0.000 0.186 257 N C 1.598 177.136 175.510 0.046 0.000 1.019 257 N CA 1.316 54.369 53.050 0.005 0.000 0.856 257 N CB -0.161 38.342 38.487 0.027 0.000 0.993 257 N HN 0.320 nan 8.380 nan 0.000 0.426 258 Y N 1.348 121.632 120.300 -0.027 0.000 2.243 258 Y HA -0.000 4.557 4.550 0.012 0.000 0.293 258 Y C 2.258 178.154 175.900 -0.007 0.000 1.124 258 Y CA 0.763 58.862 58.100 -0.002 0.000 1.159 258 Y CB -0.426 38.052 38.460 0.030 0.000 1.008 258 Y HN -0.074 nan 8.280 nan 0.000 0.527 259 I N 1.022 121.466 120.570 -0.209 0.000 2.151 259 I HA -0.377 3.800 4.170 0.012 0.000 0.243 259 I C 2.312 178.270 176.117 -0.266 0.000 1.080 259 I CA 1.676 62.801 61.300 -0.292 0.000 1.339 259 I CB -1.357 36.494 38.000 -0.249 0.000 1.039 259 I HN 0.435 nan 8.210 nan 0.000 0.409 260 Q N 0.325 120.011 119.800 -0.190 0.000 2.062 260 Q HA -0.245 4.102 4.340 0.012 0.000 0.209 260 Q C 2.216 178.132 176.000 -0.140 0.000 0.996 260 Q CA 2.620 58.339 55.803 -0.140 0.000 0.859 260 Q CB -0.275 28.404 28.738 -0.099 0.000 0.920 260 Q HN 0.646 nan 8.270 nan 0.000 0.415 261 S N 0.010 115.617 115.700 -0.155 0.000 2.500 261 S HA -0.061 4.416 4.470 0.012 0.000 0.239 261 S C 0.838 175.343 174.600 -0.159 0.000 0.989 261 S CA 0.192 58.316 58.200 -0.127 0.000 0.951 261 S CB -0.389 62.763 63.200 -0.080 0.000 0.759 261 S HN 0.176 nan 8.310 nan 0.000 0.523 262 L N 2.105 123.185 121.223 -0.239 0.000 2.380 262 L HA 0.229 4.576 4.340 0.012 0.000 0.273 262 L C 0.896 177.705 176.870 -0.102 0.000 1.138 262 L CA -0.372 54.353 54.840 -0.192 0.000 0.832 262 L CB 0.473 42.388 42.059 -0.239 0.000 1.124 262 L HN 0.058 nan 8.230 nan 0.000 0.454 263 T N 3.315 117.831 114.554 -0.063 0.000 2.934 263 T HA 0.006 4.364 4.350 0.012 0.000 0.306 263 T C 0.162 174.843 174.700 -0.032 0.000 1.042 263 T CA -0.032 62.046 62.100 -0.036 0.000 1.145 263 T CB 0.162 69.019 68.868 -0.018 0.000 0.982 263 T HN 0.492 nan 8.240 nan 0.000 0.544 264 Q N 3.142 122.927 119.800 -0.025 0.000 2.306 264 Q HA 0.619 4.966 4.340 0.012 0.000 0.241 264 Q C 0.002 176.002 176.000 -0.000 0.000 0.948 264 Q CA -0.305 55.489 55.803 -0.016 0.000 0.886 264 Q CB 1.284 30.011 28.738 -0.018 0.000 1.227 264 Q HN 0.687 nan 8.270 nan 0.000 0.457 265 M N -0.180 119.427 119.600 0.011 0.000 2.365 265 M HA 0.543 5.030 4.480 0.012 0.000 0.288 265 M C -2.949 173.374 176.300 0.038 0.000 1.152 265 M CA -2.160 53.154 55.300 0.023 0.000 0.948 265 M CB 2.291 34.907 32.600 0.027 0.000 1.729 265 M HN 0.263 nan 8.290 nan 0.000 0.487 266 P HA 0.115 nan 4.420 nan 0.000 0.272 266 P C -1.264 176.084 177.300 0.080 0.000 1.240 266 P CA -0.219 62.912 63.100 0.053 0.000 0.791 266 P CB 0.734 32.459 31.700 0.043 0.000 0.978 267 K N 2.795 123.254 120.400 0.098 0.000 2.412 267 K HA 0.120 4.447 4.320 0.012 0.000 0.284 267 K C 0.539 177.235 176.600 0.160 0.000 1.046 267 K CA -0.138 56.240 56.287 0.152 0.000 0.999 267 K CB 0.016 32.600 32.500 0.140 0.000 0.941 267 K HN 0.369 nan 8.250 nan 0.000 0.474 268 M N 2.546 122.262 119.600 0.194 0.000 2.113 268 M HA -0.034 4.453 4.480 0.012 0.000 0.288 268 M C 0.807 177.251 176.300 0.241 0.000 1.225 268 M CA 0.063 55.459 55.300 0.158 0.000 1.148 268 M CB 0.098 32.753 32.600 0.092 0.000 1.388 268 M HN 0.627 nan 8.290 nan 0.000 0.469 269 N N 0.833 119.635 118.700 0.170 0.000 2.415 269 N HA 0.068 4.815 4.740 0.012 0.000 0.246 269 N C 0.099 175.770 175.510 0.270 0.000 1.078 269 N CA 0.023 53.187 53.050 0.191 0.000 0.942 269 N CB 0.402 38.947 38.487 0.097 0.000 1.140 269 N HN 0.411 nan 8.380 nan 0.000 0.501 270 F N 2.525 122.513 119.950 0.063 0.000 2.192 270 F HA -0.137 4.397 4.527 0.012 0.000 0.301 270 F C 2.320 178.188 175.800 0.113 0.000 1.079 270 F CA 1.016 59.094 58.000 0.131 0.000 1.303 270 F CB -0.706 38.420 39.000 0.210 0.000 1.024 270 F HN 0.656 nan 8.300 nan 0.000 0.494 271 A N -0.427 122.540 122.820 0.244 0.000 2.121 271 A HA -0.173 4.155 4.320 0.012 0.000 0.218 271 A C 1.798 179.415 177.584 0.055 0.000 1.154 271 A CA 1.665 53.785 52.037 0.138 0.000 0.679 271 A CB -0.929 18.129 19.000 0.097 0.000 0.795 271 A HN 0.508 nan 8.150 nan 0.000 0.458 272 N N -1.394 117.316 118.700 0.017 0.000 2.299 272 N HA 0.128 4.875 4.740 0.012 0.000 0.187 272 N C 1.033 176.456 175.510 -0.145 0.000 1.099 272 N CA 0.408 53.432 53.050 -0.044 0.000 0.867 272 N CB 0.607 39.077 38.487 -0.028 0.000 0.974 272 N HN 0.253 nan 8.380 nan 0.000 0.477 273 V N -0.350 119.402 119.914 -0.271 0.000 2.627 273 V HA 0.122 4.249 4.120 0.012 0.000 0.239 273 V C -0.174 175.538 176.094 -0.637 0.000 1.077 273 V CA 0.774 62.737 62.300 -0.562 0.000 1.103 273 V CB 0.016 31.265 31.823 -0.957 0.000 0.802 273 V HN 0.095 nan 8.190 nan 0.000 0.482 274 F N 1.175 121.047 119.950 -0.130 0.000 2.560 274 F HA 0.463 4.997 4.527 0.013 0.000 0.338 274 F C 0.151 175.914 175.800 -0.062 0.000 1.201 274 F CA -0.795 57.138 58.000 -0.111 0.000 1.291 274 F CB -0.300 38.628 39.000 -0.120 0.000 1.627 274 F HN -0.005 nan 8.300 nan 0.000 0.588 275 I N 1.153 121.732 120.570 0.015 0.000 2.720 275 I HA 0.480 4.657 4.170 0.012 0.000 0.287 275 I C 1.295 177.432 176.117 0.034 0.000 1.090 275 I CA -0.067 61.245 61.300 0.019 0.000 1.384 275 I CB 0.718 38.708 38.000 -0.017 0.000 1.420 275 I HN 0.615 nan 8.210 nan 0.000 0.575 276 G N 4.872 113.691 108.800 0.031 0.000 2.198 276 G HA2 -0.039 3.928 3.960 0.012 0.000 0.260 276 G HA3 -0.039 3.928 3.960 0.012 0.000 0.260 276 G C 0.107 175.032 174.900 0.041 0.000 1.025 276 G CA 0.269 45.387 45.100 0.031 0.000 0.769 276 G HN 1.211 nan 8.290 nan 0.000 0.507 277 A N -0.340 122.509 122.820 0.048 0.000 2.324 277 A HA 0.713 5.040 4.320 0.012 0.000 0.330 277 A C 0.495 178.095 177.584 0.027 0.000 1.165 277 A CA -0.261 51.799 52.037 0.039 0.000 0.813 277 A CB 0.725 19.750 19.000 0.042 0.000 1.197 277 A HN 0.606 nan 8.150 nan 0.000 0.484 278 N N 2.002 120.722 118.700 0.034 0.000 2.292 278 N HA -0.017 4.730 4.740 0.012 0.000 0.258 278 N C -1.740 173.769 175.510 -0.002 0.000 1.261 278 N CA -0.885 52.196 53.050 0.053 0.000 0.845 278 N CB 0.866 39.449 38.487 0.160 0.000 1.064 278 N HN 0.222 nan 8.380 nan 0.000 0.471 279 P HA -0.090 nan 4.420 nan 0.000 0.218 279 P C 1.587 178.884 177.300 -0.004 0.000 1.148 279 P CA 0.945 64.053 63.100 0.013 0.000 0.822 279 P CB 0.263 31.979 31.700 0.026 0.000 0.784 280 L N -1.326 119.907 121.223 0.017 0.000 2.131 280 L HA -0.168 4.179 4.340 0.012 0.000 0.210 280 L C 2.365 179.159 176.870 -0.126 0.000 1.092 280 L CA 1.383 56.259 54.840 0.059 0.000 0.759 280 L CB -0.929 41.231 42.059 0.168 0.000 0.903 280 L HN -0.009 nan 8.230 nan 0.000 0.435 281 A N -0.211 122.345 122.820 -0.440 0.000 1.855 281 A HA -0.151 4.176 4.320 0.012 0.000 0.215 281 A C 2.273 179.608 177.584 -0.415 0.000 1.191 281 A CA 1.637 53.172 52.037 -0.837 0.000 0.613 281 A CB -0.843 17.648 19.000 -0.850 0.000 0.829 281 A HN 0.170 nan 8.150 nan 0.000 0.442 282 V N 0.787 120.575 119.914 -0.209 0.000 2.317 282 V HA -0.344 3.783 4.120 0.012 0.000 0.251 282 V C 2.320 178.375 176.094 -0.064 0.000 1.065 282 V CA 2.699 64.962 62.300 -0.062 0.000 1.049 282 V CB -0.999 30.856 31.823 0.054 0.000 0.651 282 V HN 0.754 nan 8.190 nan 0.000 0.450 283 D N -0.416 119.943 120.400 -0.069 0.000 2.097 283 D HA -0.179 4.468 4.640 0.012 0.000 0.195 283 D C 1.964 178.173 176.300 -0.152 0.000 0.989 283 D CA 1.180 55.157 54.000 -0.039 0.000 0.827 283 D CB -0.142 40.720 40.800 0.103 0.000 0.966 283 D HN 0.289 nan 8.370 nan 0.000 0.456 284 L N 0.228 121.235 121.223 -0.360 0.000 2.079 284 L HA -0.066 4.281 4.340 0.012 0.000 0.210 284 L C 2.071 178.771 176.870 -0.283 0.000 1.081 284 L CA 1.433 55.940 54.840 -0.555 0.000 0.752 284 L CB -0.416 41.212 42.059 -0.717 0.000 0.896 284 L HN 0.215 nan 8.230 nan 0.000 0.433 285 L N -0.954 120.122 121.223 -0.245 0.000 2.131 285 L HA -0.203 4.144 4.340 0.012 0.000 0.210 285 L C 2.312 179.180 176.870 -0.004 0.000 1.092 285 L CA 1.264 56.013 54.840 -0.153 0.000 0.759 285 L CB -0.462 41.435 42.059 -0.270 0.000 0.903 285 L HN 0.343 nan 8.230 nan 0.000 0.435 286 E N -0.152 119.963 120.200 -0.142 0.000 2.418 286 E HA -0.147 4.210 4.350 0.012 0.000 0.197 286 E C 1.642 178.127 176.600 -0.191 0.000 1.026 286 E CA 0.588 56.737 56.400 -0.417 0.000 0.862 286 E CB 0.260 29.615 29.700 -0.575 0.000 0.799 286 E HN 0.381 nan 8.360 nan 0.000 0.518 287 K N -0.784 119.553 120.400 -0.107 0.000 2.354 287 K HA 0.193 4.520 4.320 0.012 0.000 0.194 287 K C 1.513 178.116 176.600 0.007 0.000 1.038 287 K CA 0.148 56.411 56.287 -0.040 0.000 1.052 287 K CB 0.475 32.953 32.500 -0.036 0.000 0.861 287 K HN 0.096 nan 8.250 nan 0.000 0.535 288 M N 0.127 119.722 119.600 -0.008 0.000 2.615 288 M HA 0.121 4.608 4.480 0.012 0.000 0.262 288 M C 0.531 176.863 176.300 0.052 0.000 1.198 288 M CA 0.624 55.934 55.300 0.017 0.000 1.165 288 M CB 0.535 33.104 32.600 -0.051 0.000 1.310 288 M HN -0.032 nan 8.290 nan 0.000 0.494 289 L N 2.804 124.057 121.223 0.050 0.000 2.598 289 L HA 0.269 4.616 4.340 0.012 0.000 0.241 289 L C -0.560 176.523 176.870 0.356 0.000 1.244 289 L CA -0.702 54.189 54.840 0.085 0.000 1.198 289 L CB -0.304 41.820 42.059 0.109 0.000 1.448 289 L HN -0.012 nan 8.230 nan 0.000 0.406 290 V N -1.961 118.203 119.914 0.417 0.000 2.540 290 V HA 0.292 4.419 4.120 0.012 0.000 0.302 290 V C 0.927 177.255 176.094 0.391 0.000 1.035 290 V CA -0.814 61.690 62.300 0.340 0.000 0.873 290 V CB 2.454 34.392 31.823 0.191 0.000 0.992 290 V HN 0.233 nan 8.190 nan 0.000 0.428 291 L N 1.770 123.178 121.223 0.309 0.000 2.042 291 L HA 0.004 4.351 4.340 0.012 0.000 0.210 291 L C 1.339 178.316 176.870 0.179 0.000 1.076 291 L CA 1.826 56.790 54.840 0.207 0.000 0.749 291 L CB -0.624 41.555 42.059 0.201 0.000 0.893 291 L HN 1.014 nan 8.230 nan 0.000 0.432 292 D N -1.461 119.036 120.400 0.161 0.000 2.371 292 D HA -0.004 4.643 4.640 0.012 0.000 0.256 292 D C 1.346 177.726 176.300 0.133 0.000 1.193 292 D CA 0.699 54.779 54.000 0.133 0.000 0.881 292 D CB 1.355 42.211 40.800 0.092 0.000 1.143 292 D HN 0.299 nan 8.370 nan 0.000 0.473 293 S N 2.620 118.397 115.700 0.128 0.000 2.423 293 S HA -0.182 4.295 4.470 0.012 0.000 0.231 293 S C 1.211 175.871 174.600 0.099 0.000 1.014 293 S CA 0.798 59.070 58.200 0.120 0.000 0.965 293 S CB 0.001 63.271 63.200 0.118 0.000 0.785 293 S HN 0.432 nan 8.310 nan 0.000 0.495 294 D N 1.538 121.989 120.400 0.085 0.000 2.264 294 D HA 0.028 4.675 4.640 0.012 0.000 0.208 294 D C 1.306 177.645 176.300 0.065 0.000 0.966 294 D CA 0.877 54.917 54.000 0.066 0.000 0.864 294 D CB 0.065 40.897 40.800 0.054 0.000 0.933 294 D HN 0.287 nan 8.370 nan 0.000 0.499 295 K N 0.248 120.694 120.400 0.076 0.000 2.514 295 K HA 0.201 4.528 4.320 0.012 0.000 0.207 295 K C 0.118 176.769 176.600 0.085 0.000 1.035 295 K CA -0.239 56.090 56.287 0.071 0.000 1.113 295 K CB 0.888 33.427 32.500 0.065 0.000 0.846 295 K HN 0.056 nan 8.250 nan 0.000 0.491 296 R N 1.067 121.628 120.500 0.101 0.000 2.428 296 R HA 0.340 4.687 4.340 0.012 0.000 0.294 296 R C 0.017 176.373 176.300 0.093 0.000 1.000 296 R CA -0.483 55.689 56.100 0.119 0.000 0.960 296 R CB 0.847 31.244 30.300 0.162 0.000 1.076 296 R HN 0.090 nan 8.270 nan 0.000 0.475 297 I N 2.578 123.198 120.570 0.084 0.000 2.892 297 I HA -0.025 4.152 4.170 0.012 0.000 0.287 297 I C 0.362 176.528 176.117 0.081 0.000 1.205 297 I CA 0.477 61.821 61.300 0.074 0.000 1.409 297 I CB 0.916 38.953 38.000 0.061 0.000 1.367 297 I HN 0.786 nan 8.210 nan 0.000 0.597 298 T N 3.328 117.928 114.554 0.077 0.000 2.912 298 T HA 0.520 4.877 4.350 0.012 0.000 0.280 298 T C 0.907 175.657 174.700 0.083 0.000 0.989 298 T CA -0.215 61.936 62.100 0.085 0.000 0.995 298 T CB 1.642 70.554 68.868 0.074 0.000 1.077 298 T HN 0.684 nan 8.240 nan 0.000 0.531 299 A N 0.710 123.592 122.820 0.103 0.000 1.902 299 A HA 0.205 4.532 4.320 0.012 0.000 0.217 299 A C 2.558 180.147 177.584 0.009 0.000 1.181 299 A CA 1.757 53.815 52.037 0.035 0.000 0.623 299 A CB -1.502 17.502 19.000 0.006 0.000 0.818 299 A HN 1.213 nan 8.150 nan 0.000 0.443 300 A N -0.853 121.992 122.820 0.042 0.000 1.929 300 A HA -0.131 4.196 4.320 0.012 0.000 0.216 300 A C 2.104 179.719 177.584 0.051 0.000 1.176 300 A CA 1.469 53.533 52.037 0.046 0.000 0.628 300 A CB -0.461 18.576 19.000 0.061 0.000 0.816 300 A HN 0.647 nan 8.150 nan 0.000 0.444 301 Q N -0.487 119.349 119.800 0.060 0.000 2.050 301 Q HA -0.086 4.262 4.340 0.012 0.000 0.202 301 Q C 2.397 178.451 176.000 0.089 0.000 0.980 301 Q CA 1.409 57.254 55.803 0.071 0.000 0.840 301 Q CB -0.405 28.379 28.738 0.076 0.000 0.898 301 Q HN 0.656 nan 8.270 nan 0.000 0.424 302 A N 0.786 123.663 122.820 0.096 0.000 2.024 302 A HA -0.153 4.174 4.320 0.012 0.000 0.220 302 A C 2.021 179.724 177.584 0.199 0.000 1.164 302 A CA 1.074 53.206 52.037 0.159 0.000 0.643 302 A CB -0.595 18.469 19.000 0.107 0.000 0.806 302 A HN 0.288 nan 8.150 nan 0.000 0.451 303 L N -1.098 120.143 121.223 0.030 0.000 2.201 303 L HA -0.112 4.235 4.340 0.012 0.000 0.212 303 L C 2.805 179.547 176.870 -0.214 0.000 1.105 303 L CA 0.877 55.698 54.840 -0.032 0.000 0.775 303 L CB -0.326 41.723 42.059 -0.016 0.000 0.913 303 L HN 0.397 nan 8.230 nan 0.000 0.440 304 A N -1.653 121.039 122.820 -0.214 0.000 2.206 304 A HA -0.118 4.209 4.320 0.012 0.000 0.211 304 A C 0.790 178.372 177.584 -0.003 0.000 1.158 304 A CA 0.128 52.001 52.037 -0.275 0.000 0.761 304 A CB -0.849 18.107 19.000 -0.074 0.000 0.801 304 A HN 0.408 nan 8.150 nan 0.000 0.473 305 H N -0.732 118.389 119.070 0.086 0.000 2.848 305 H HA 0.397 4.960 4.556 0.011 0.000 0.341 305 H C 1.412 176.812 175.328 0.119 0.000 1.060 305 H CA 0.263 56.386 56.048 0.125 0.000 1.444 305 H CB 1.028 30.900 29.762 0.183 0.000 1.446 305 H HN 0.153 nan 8.280 nan 0.000 0.583 306 A N 4.585 127.197 122.820 -0.348 0.000 2.042 306 A HA -0.294 4.033 4.320 0.012 0.000 0.222 306 A C 1.889 179.488 177.584 0.025 0.000 1.167 306 A CA 1.851 53.796 52.037 -0.153 0.000 0.649 306 A CB -1.095 17.762 19.000 -0.239 0.000 0.809 306 A HN 0.902 nan 8.150 nan 0.000 0.457 307 Y N -0.758 119.539 120.300 -0.004 0.000 2.293 307 Y HA -0.097 4.461 4.550 0.012 0.000 0.291 307 Y C 0.979 176.719 175.900 -0.267 0.000 1.137 307 Y CA 1.145 59.139 58.100 -0.177 0.000 1.202 307 Y CB -0.261 37.973 38.460 -0.377 0.000 0.990 307 Y HN 0.290 nan 8.280 nan 0.000 0.537 308 F N -0.581 119.501 119.950 0.221 0.000 2.660 308 F HA 0.368 4.903 4.527 0.013 0.000 0.297 308 F C 1.974 177.866 175.800 0.153 0.000 1.132 308 F CA 0.140 58.254 58.000 0.189 0.000 1.372 308 F CB -0.936 38.293 39.000 0.381 0.000 1.003 308 F HN 0.079 nan 8.300 nan 0.000 0.524 309 A N -0.074 122.840 122.820 0.157 0.000 1.986 309 A HA -0.263 4.064 4.320 0.012 0.000 0.220 309 A C 2.250 179.835 177.584 0.002 0.000 1.171 309 A CA 1.744 53.841 52.037 0.100 0.000 0.640 309 A CB -0.529 18.489 19.000 0.029 0.000 0.811 309 A HN 0.468 nan 8.150 nan 0.000 0.451 310 Q N -2.500 117.214 119.800 -0.142 0.000 2.451 310 Q HA -0.069 4.278 4.340 0.012 0.000 0.206 310 Q C 0.617 176.239 176.000 -0.629 0.000 0.947 310 Q CA 0.892 56.451 55.803 -0.406 0.000 0.937 310 Q CB 0.090 28.468 28.738 -0.600 0.000 1.025 310 Q HN 0.842 nan 8.270 nan 0.000 0.511 311 Y N -2.428 117.791 120.300 -0.135 0.000 2.452 311 Y HA 0.123 4.680 4.550 0.011 0.000 0.262 311 Y C 0.274 175.969 175.900 -0.342 0.000 1.089 311 Y CA -0.518 57.327 58.100 -0.425 0.000 1.262 311 Y CB 0.116 38.027 38.460 -0.914 0.000 1.236 311 Y HN 0.106 nan 8.280 nan 0.000 0.512 312 H N 2.212 121.326 119.070 0.074 0.000 3.046 312 H HA 0.160 4.724 4.556 0.012 0.000 0.303 312 H C -0.806 174.627 175.328 0.176 0.000 1.002 312 H CA 0.278 56.496 56.048 0.284 0.000 1.460 312 H CB 0.182 30.119 29.762 0.292 0.000 1.493 312 H HN 0.087 nan 8.280 nan 0.000 0.559 313 D N 7.401 127.719 120.400 -0.137 0.000 2.336 313 D HA 0.117 4.764 4.640 0.012 0.000 0.248 313 D C -2.103 174.079 176.300 -0.196 0.000 1.326 313 D CA -1.774 52.104 54.000 -0.204 0.000 0.973 313 D CB 1.679 42.470 40.800 -0.015 0.000 1.255 313 D HN 0.378 nan 8.370 nan 0.000 0.558 314 P HA -0.091 nan 4.420 nan 0.000 0.218 314 P C 0.449 177.747 177.300 -0.002 0.000 1.148 314 P CA 0.742 63.793 63.100 -0.082 0.000 0.822 314 P CB 0.545 32.219 31.700 -0.042 0.000 0.784 315 D N -0.241 120.147 120.400 -0.021 0.000 2.346 315 D HA 0.014 4.661 4.640 0.012 0.000 0.248 315 D C 0.331 176.644 176.300 0.021 0.000 1.173 315 D CA 0.817 54.822 54.000 0.007 0.000 0.878 315 D CB -0.711 40.089 40.800 -0.000 0.000 0.919 315 D HN 0.226 nan 8.370 nan 0.000 0.513 316 D N -0.267 120.155 120.400 0.036 0.000 2.848 316 D HA -0.001 4.646 4.640 0.012 0.000 0.303 316 D C -0.760 175.591 176.300 0.084 0.000 1.665 316 D CA -0.148 53.883 54.000 0.051 0.000 0.807 316 D CB 0.108 40.937 40.800 0.049 0.000 1.288 316 D HN -0.073 nan 8.370 nan 0.000 0.441 317 E N 1.418 121.679 120.200 0.102 0.000 3.037 317 E HA 0.301 4.658 4.350 0.012 0.000 0.220 317 E C -2.426 174.265 176.600 0.151 0.000 1.142 317 E CA -1.718 54.763 56.400 0.135 0.000 0.888 317 E CB 1.293 31.081 29.700 0.145 0.000 1.329 317 E HN 0.194 nan 8.360 nan 0.000 0.409 318 P HA -0.069 nan 4.420 nan 0.000 0.269 318 P C -0.450 177.033 177.300 0.305 0.000 1.211 318 P CA -0.256 62.981 63.100 0.228 0.000 0.781 318 P CB 0.579 32.421 31.700 0.236 0.000 0.877 319 V N -2.256 117.795 119.914 0.229 0.000 3.046 319 V HA 0.922 5.049 4.120 0.012 0.000 0.316 319 V C -0.396 175.689 176.094 -0.016 0.000 1.104 319 V CA -1.246 61.108 62.300 0.090 0.000 1.006 319 V CB 1.512 33.348 31.823 0.022 0.000 1.058 319 V HN 0.660 nan 8.190 nan 0.000 0.440 320 A N 1.062 123.615 122.820 -0.444 0.000 2.248 320 A HA 0.693 5.020 4.320 0.012 0.000 0.316 320 A C -0.179 177.327 177.584 -0.130 0.000 1.101 320 A CA -0.681 51.058 52.037 -0.497 0.000 0.875 320 A CB 0.426 18.757 19.000 -1.115 0.000 1.207 320 A HN 0.961 nan 8.150 nan 0.000 0.504 321 D N 0.603 120.996 120.400 -0.011 0.000 2.383 321 D HA 0.380 5.027 4.640 0.012 0.000 0.248 321 D C -2.254 174.161 176.300 0.193 0.000 1.170 321 D CA -0.663 53.390 54.000 0.088 0.000 0.977 321 D CB 0.462 41.325 40.800 0.105 0.000 1.120 321 D HN 0.299 nan 8.370 nan 0.000 0.481 322 P HA 0.049 nan 4.420 nan 0.000 0.275 322 P C -0.852 176.515 177.300 0.111 0.000 1.227 322 P CA -0.267 62.897 63.100 0.107 0.000 0.781 322 P CB 0.314 32.050 31.700 0.059 0.000 0.906 323 Y N 2.511 122.678 120.300 -0.221 0.000 2.336 323 Y HA 0.173 4.729 4.550 0.010 0.000 0.335 323 Y C 0.371 176.188 175.900 -0.139 0.000 1.046 323 Y CA -0.322 57.495 58.100 -0.470 0.000 1.198 323 Y CB 0.423 38.542 38.460 -0.567 0.000 1.182 323 Y HN 0.263 nan 8.280 nan 0.000 0.502 324 D N 6.483 126.620 120.400 -0.439 0.000 2.453 324 D HA 0.024 4.671 4.640 0.012 0.000 0.223 324 D C -0.406 175.665 176.300 -0.382 0.000 1.183 324 D CA -0.197 53.634 54.000 -0.281 0.000 0.933 324 D CB 0.383 41.116 40.800 -0.112 0.000 1.038 324 D HN 0.829 nan 8.370 nan 0.000 0.513 325 Q N 1.765 121.385 119.800 -0.299 0.000 2.465 325 Q HA 0.141 4.488 4.340 0.012 0.000 0.361 325 Q C 0.543 176.388 176.000 -0.258 0.000 0.957 325 Q CA -0.461 55.194 55.803 -0.247 0.000 1.065 325 Q CB 0.252 28.935 28.738 -0.092 0.000 1.274 325 Q HN 0.238 nan 8.270 nan 0.000 0.421 326 S N 0.500 116.156 115.700 -0.073 0.000 2.406 326 S HA -0.179 4.298 4.470 0.012 0.000 0.228 326 S C 1.644 176.228 174.600 -0.026 0.000 1.020 326 S CA 0.657 58.831 58.200 -0.043 0.000 0.965 326 S CB -0.900 62.315 63.200 0.025 0.000 0.798 326 S HN 0.679 nan 8.310 nan 0.000 0.488 327 F N 2.586 122.614 119.950 0.129 0.000 2.236 327 F HA 0.043 4.576 4.527 0.011 0.000 0.302 327 F C 1.982 177.978 175.800 0.326 0.000 1.073 327 F CA 1.318 59.473 58.000 0.258 0.000 1.336 327 F CB -0.858 38.412 39.000 0.450 0.000 1.040 327 F HN 0.154 nan 8.300 nan 0.000 0.507 328 E N 1.227 120.831 120.200 -0.994 0.000 2.333 328 E HA -0.112 4.245 4.350 0.012 0.000 0.198 328 E C 1.494 177.998 176.600 -0.159 0.000 1.007 328 E CA 1.080 57.069 56.400 -0.685 0.000 0.845 328 E CB -0.374 28.884 29.700 -0.736 0.000 0.766 328 E HN 0.522 nan 8.360 nan 0.000 0.507 329 S N -0.365 115.285 115.700 -0.083 0.000 2.552 329 S HA 0.340 4.817 4.470 0.012 0.000 0.246 329 S C 0.381 175.017 174.600 0.060 0.000 1.019 329 S CA -0.685 57.511 58.200 -0.007 0.000 1.045 329 S CB 0.242 63.424 63.200 -0.031 0.000 0.784 329 S HN -0.041 nan 8.310 nan 0.000 0.453 330 R N 0.845 121.439 120.500 0.157 0.000 2.832 330 R HA 0.508 4.855 4.340 0.012 0.000 0.271 330 R C -1.470 174.969 176.300 0.232 0.000 0.996 330 R CA -0.628 55.562 56.100 0.150 0.000 0.977 330 R CB 0.952 31.310 30.300 0.097 0.000 1.168 330 R HN 0.185 nan 8.270 nan 0.000 0.482 331 D N 2.794 123.257 120.400 0.105 0.000 2.446 331 D HA 0.341 4.988 4.640 0.012 0.000 0.251 331 D C -0.358 175.934 176.300 -0.014 0.000 1.137 331 D CA -0.188 53.890 54.000 0.130 0.000 0.890 331 D CB 1.050 41.901 40.800 0.084 0.000 1.071 331 D HN 0.215 nan 8.370 nan 0.000 0.528 332 L N 0.450 121.599 121.223 -0.122 0.000 2.304 332 L HA 0.573 4.920 4.340 0.012 0.000 0.268 332 L C 0.490 177.241 176.870 -0.199 0.000 1.010 332 L CA -1.139 53.457 54.840 -0.407 0.000 0.813 332 L CB 1.344 42.758 42.059 -1.076 0.000 1.315 332 L HN -0.030 nan 8.230 nan 0.000 0.445 333 L N 0.625 121.735 121.223 -0.188 0.000 2.468 333 L HA 0.264 4.612 4.340 0.012 0.000 0.254 333 L C 1.372 178.268 176.870 0.045 0.000 1.171 333 L CA -0.356 54.466 54.840 -0.030 0.000 0.809 333 L CB 0.868 42.897 42.059 -0.049 0.000 1.155 333 L HN 0.584 nan 8.230 nan 0.000 0.473 334 I N 0.268 120.917 120.570 0.132 0.000 2.163 334 I HA -0.292 3.885 4.170 0.012 0.000 0.243 334 I C 1.719 177.882 176.117 0.075 0.000 1.085 334 I CA 1.354 62.769 61.300 0.192 0.000 1.347 334 I CB -0.217 37.875 38.000 0.154 0.000 1.044 334 I HN 0.716 nan 8.210 nan 0.000 0.408 335 D N 0.635 121.027 120.400 -0.013 0.000 2.219 335 D HA -0.148 4.499 4.640 0.012 0.000 0.205 335 D C 2.052 178.286 176.300 -0.110 0.000 0.970 335 D CA 1.042 54.995 54.000 -0.079 0.000 0.851 335 D CB -0.084 40.672 40.800 -0.073 0.000 0.943 335 D HN 0.522 nan 8.370 nan 0.000 0.488 336 E N -0.479 119.632 120.200 -0.148 0.000 2.076 336 E HA -0.124 4.234 4.350 0.012 0.000 0.190 336 E C 2.120 178.568 176.600 -0.255 0.000 0.979 336 E CA 0.466 56.718 56.400 -0.247 0.000 0.807 336 E CB -0.246 29.234 29.700 -0.366 0.000 0.761 336 E HN 0.400 nan 8.360 nan 0.000 0.454 337 W N 2.097 123.338 121.300 -0.098 0.000 2.358 337 W HA -0.120 4.547 4.660 0.011 0.000 0.303 337 W C 2.565 179.035 176.519 -0.083 0.000 1.208 337 W CA 0.753 58.036 57.345 -0.104 0.000 1.274 337 W CB 0.071 29.549 29.460 0.030 0.000 1.138 337 W HN 0.002 nan 8.180 nan 0.000 0.515 338 K N 0.268 120.686 120.400 0.031 0.000 1.991 338 K HA -0.243 4.084 4.320 0.012 0.000 0.212 338 K C 2.365 178.938 176.600 -0.046 0.000 1.049 338 K CA 1.935 57.985 56.287 -0.394 0.000 0.932 338 K CB -0.697 31.362 32.500 -0.735 0.000 0.717 338 K HN -0.044 nan 8.250 nan 0.000 0.441 339 S N 0.646 116.316 115.700 -0.050 0.000 2.359 339 S HA -0.168 4.309 4.470 0.012 0.000 0.223 339 S C 1.980 176.626 174.600 0.077 0.000 1.039 339 S CA 1.576 59.779 58.200 0.005 0.000 1.042 339 S CB -0.391 62.772 63.200 -0.061 0.000 0.915 339 S HN 0.367 nan 8.310 nan 0.000 0.439 340 L N 0.493 121.722 121.223 0.011 0.000 2.042 340 L HA -0.137 4.210 4.340 0.012 0.000 0.210 340 L C 2.813 179.827 176.870 0.240 0.000 1.076 340 L CA 1.809 56.662 54.840 0.021 0.000 0.749 340 L CB -1.146 40.735 42.059 -0.296 0.000 0.893 340 L HN 0.369 nan 8.230 nan 0.000 0.432 341 T N -1.436 113.331 114.554 0.355 0.000 2.708 341 T HA -0.265 4.093 4.350 0.012 0.000 0.266 341 T C 1.688 176.588 174.700 0.334 0.000 1.037 341 T CA 1.466 63.873 62.100 0.510 0.000 1.146 341 T CB -0.394 68.883 68.868 0.683 0.000 0.865 341 T HN 0.302 nan 8.240 nan 0.000 0.435 342 Y N 2.221 122.587 120.300 0.109 0.000 2.165 342 Y HA -0.217 4.341 4.550 0.013 0.000 0.286 342 Y C 2.063 177.875 175.900 -0.147 0.000 1.155 342 Y CA 1.576 59.488 58.100 -0.314 0.000 1.164 342 Y CB -0.443 37.745 38.460 -0.453 0.000 0.978 342 Y HN 0.150 nan 8.280 nan 0.000 0.513 343 D N -0.084 120.334 120.400 0.029 0.000 2.117 343 D HA -0.163 4.484 4.640 0.012 0.000 0.197 343 D C 1.993 178.283 176.300 -0.018 0.000 0.987 343 D CA 1.532 55.529 54.000 -0.005 0.000 0.829 343 D CB -0.215 40.630 40.800 0.076 0.000 0.961 343 D HN 0.445 nan 8.370 nan 0.000 0.460 344 E N 0.170 120.410 120.200 0.068 0.000 2.265 344 E HA -0.080 4.278 4.350 0.012 0.000 0.196 344 E C 2.209 178.842 176.600 0.055 0.000 0.996 344 E CA 0.252 56.705 56.400 0.087 0.000 0.832 344 E CB 0.152 29.929 29.700 0.129 0.000 0.756 344 E HN 0.227 nan 8.360 nan 0.000 0.491 345 V N 1.711 121.598 119.914 -0.046 0.000 2.331 345 V HA -0.151 3.976 4.120 0.012 0.000 0.242 345 V C 2.441 178.498 176.094 -0.062 0.000 1.034 345 V CA 1.384 63.649 62.300 -0.058 0.000 1.027 345 V CB -0.550 31.180 31.823 -0.155 0.000 0.667 345 V HN 0.292 nan 8.190 nan 0.000 0.457 346 I N 0.347 120.771 120.570 -0.244 0.000 3.176 346 I HA -0.025 4.152 4.170 0.012 0.000 0.275 346 I C 1.760 177.853 176.117 -0.039 0.000 1.298 346 I CA 1.484 62.682 61.300 -0.169 0.000 1.445 346 I CB -0.331 37.493 38.000 -0.292 0.000 1.075 346 I HN 0.345 nan 8.210 nan 0.000 0.482 347 S N -0.250 115.451 115.700 0.000 0.000 2.575 347 S HA 0.262 4.739 4.470 0.012 0.000 0.237 347 S C 0.127 174.769 174.600 0.070 0.000 0.975 347 S CA -0.709 57.507 58.200 0.028 0.000 0.960 347 S CB -0.653 62.562 63.200 0.025 0.000 0.822 347 S HN 0.414 nan 8.310 nan 0.000 0.472 348 F N 2.526 122.472 119.950 -0.007 0.000 2.420 348 F HA 0.598 5.133 4.527 0.014 0.000 0.352 348 F C -0.515 175.299 175.800 0.023 0.000 1.108 348 F CA -0.913 57.096 58.000 0.015 0.000 1.162 348 F CB 1.144 40.160 39.000 0.027 0.000 1.118 348 F HN -0.057 nan 8.300 nan 0.000 0.510 349 V N 8.485 127.836 119.914 -0.938 0.000 2.347 349 V HA 0.302 4.429 4.120 0.012 0.000 0.280 349 V C -2.003 173.487 176.094 -1.008 0.000 1.021 349 V CA -1.893 59.990 62.300 -0.695 0.000 0.847 349 V CB 1.006 32.613 31.823 -0.359 0.000 0.990 349 V HN 0.696 nan 8.190 nan 0.000 0.444 350 P HA 0.096 nan 4.420 nan 0.000 0.265 350 P C -2.233 175.001 177.300 -0.109 0.000 1.187 350 P CA -0.477 62.546 63.100 -0.128 0.000 0.766 350 P CB -0.116 31.611 31.700 0.045 0.000 0.820 351 P HA 0.145 nan 4.420 nan 0.000 0.271 351 P C -2.229 175.075 177.300 0.006 0.000 1.233 351 P CA -0.977 62.130 63.100 0.012 0.000 0.789 351 P CB -0.639 31.105 31.700 0.074 0.000 0.951 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.102 63.100 0.002 0.000 0.800 352 P CB 0.000 31.700 31.700 0.000 0.000 0.726