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 2pyf_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVGA DATA SEQUENCE GTTDQGEVPN GYNVSRSTIE DFPLRLLSAA PSQTSVYFcA SSYLGNTGEL DATA SEQUENCE FFGEGSRLTV LEDLKNVFPP EVAVFEPSEA EISHTQKATL VcLATGFYPD DATA SEQUENCE HVELSWWVNG KEVHSGVCTD PQPLKEQPAL NDSRYALSSR LRVSATFWQD DATA SEQUENCE PRNHFRcQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.039 3.960 0.131 0.000 0.244 1 G C 0.000 174.867 174.900 -0.056 0.000 0.946 1 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 2 V N 0.609 120.528 119.914 0.009 0.000 2.398 2 V HA 0.679 4.878 4.120 0.131 0.000 0.286 2 V C -0.105 176.003 176.094 0.023 0.000 1.026 2 V CA -0.429 61.874 62.300 0.005 0.000 0.868 2 V CB 1.482 33.319 31.823 0.022 0.000 0.982 2 V HN 0.776 nan 8.190 nan 0.000 0.443 3 T N 5.584 120.144 114.554 0.010 0.000 2.815 3 T HA 0.456 4.885 4.350 0.131 0.000 0.289 3 T C -0.468 174.250 174.700 0.031 0.000 1.000 3 T CA -0.492 61.622 62.100 0.023 0.000 0.958 3 T CB 1.080 69.959 68.868 0.018 0.000 0.944 3 T HN 0.684 nan 8.240 nan 0.000 0.442 4 Q N 1.870 121.693 119.800 0.038 0.000 2.274 4 Q HA 0.705 5.123 4.340 0.131 0.000 0.260 4 Q C -0.257 175.769 176.000 0.043 0.000 0.974 4 Q CA -0.973 54.874 55.803 0.072 0.000 0.876 4 Q CB 1.866 30.658 28.738 0.089 0.000 1.297 4 Q HN 0.761 nan 8.270 nan 0.000 0.446 5 T N -1.125 113.463 114.554 0.057 0.000 2.993 5 T HA 0.590 5.019 4.350 0.131 0.000 0.312 5 T C -2.864 171.830 174.700 -0.009 0.000 1.115 5 T CA -1.900 60.204 62.100 0.007 0.000 1.027 5 T CB 1.904 70.778 68.868 0.011 0.000 1.116 5 T HN 0.271 nan 8.240 nan 0.000 0.464 6 P HA 0.450 nan 4.420 nan 0.000 0.280 6 P C 0.259 177.458 177.300 -0.168 0.000 1.272 6 P CA -0.679 62.373 63.100 -0.081 0.000 0.819 6 P CB 1.162 32.817 31.700 -0.074 0.000 1.122 7 K N -0.115 120.133 120.400 -0.253 0.000 2.228 7 K HA 0.144 4.543 4.320 0.131 0.000 0.202 7 K C 0.325 176.347 176.600 -0.962 0.000 1.051 7 K CA 1.056 57.016 56.287 -0.545 0.000 0.960 7 K CB -0.272 31.891 32.500 -0.562 0.000 0.743 7 K HN 0.471 nan 8.250 nan 0.000 0.458 8 F N -0.217 119.475 119.950 -0.432 0.000 2.578 8 F HA 0.395 5.002 4.527 0.134 0.000 0.311 8 F C -0.267 175.263 175.800 -0.449 0.000 1.094 8 F CA -1.168 56.468 58.000 -0.608 0.000 0.923 8 F CB 2.064 40.527 39.000 -0.895 0.000 1.230 8 F HN -0.281 nan 8.300 nan 0.000 0.450 9 Q N 1.401 121.021 119.800 -0.301 0.000 2.386 9 Q HA 0.708 5.126 4.340 0.131 0.000 0.274 9 Q C -2.279 173.677 176.000 -0.073 0.000 1.011 9 Q CA -0.570 55.145 55.803 -0.147 0.000 0.867 9 Q CB 2.523 31.199 28.738 -0.104 0.000 1.409 9 Q HN 0.485 nan 8.270 nan 0.000 0.395 10 V N 4.846 124.761 119.914 0.003 0.000 2.407 10 V HA 0.566 4.765 4.120 0.131 0.000 0.291 10 V C -0.513 175.622 176.094 0.069 0.000 1.018 10 V CA -0.517 61.835 62.300 0.086 0.000 0.842 10 V CB 1.259 33.147 31.823 0.109 0.000 0.996 10 V HN 0.759 nan 8.190 nan 0.000 0.426 11 L N 4.059 125.330 121.223 0.081 0.000 2.330 11 L HA 0.684 5.103 4.340 0.131 0.000 0.271 11 L C -0.050 176.868 176.870 0.080 0.000 1.013 11 L CA -0.864 54.012 54.840 0.059 0.000 0.816 11 L CB 2.033 44.110 42.059 0.031 0.000 1.287 11 L HN 0.407 nan 8.230 nan 0.000 0.435 12 K N 1.321 121.759 120.400 0.063 0.000 2.185 12 K HA 0.277 4.676 4.320 0.131 0.000 0.269 12 K C -0.725 175.902 176.600 0.045 0.000 0.987 12 K CA -0.429 55.899 56.287 0.067 0.000 0.865 12 K CB 1.489 34.026 32.500 0.062 0.000 1.090 12 K HN 0.559 nan 8.250 nan 0.000 0.450 13 T N 2.507 117.090 114.554 0.048 0.000 2.800 13 T HA 0.146 4.575 4.350 0.131 0.000 0.283 13 T C 1.082 175.790 174.700 0.014 0.000 0.999 13 T CA 1.769 63.888 62.100 0.031 0.000 1.176 13 T CB -0.052 68.835 68.868 0.033 0.000 0.973 13 T HN 0.797 nan 8.240 nan 0.000 0.519 14 G N 3.130 111.929 108.800 -0.001 0.000 2.284 14 G HA2 -0.188 3.851 3.960 0.131 0.000 0.216 14 G HA3 -0.188 3.851 3.960 0.131 0.000 0.216 14 G C 0.151 175.039 174.900 -0.019 0.000 1.009 14 G CA -0.303 44.791 45.100 -0.011 0.000 0.625 14 G HN 0.676 nan 8.290 nan 0.000 0.501 15 Q N 1.149 120.941 119.800 -0.012 0.000 2.492 15 Q HA 0.515 4.934 4.340 0.131 0.000 0.238 15 Q C 0.718 176.694 176.000 -0.040 0.000 1.045 15 Q CA 0.555 56.346 55.803 -0.019 0.000 0.934 15 Q CB 0.936 29.670 28.738 -0.007 0.000 1.276 15 Q HN 0.674 nan 8.270 nan 0.000 0.521 16 S N 0.737 116.409 115.700 -0.046 0.000 2.690 16 S HA 0.800 5.348 4.470 0.131 0.000 0.291 16 S C -0.437 174.118 174.600 -0.074 0.000 1.138 16 S CA -0.849 57.310 58.200 -0.067 0.000 1.013 16 S CB 1.634 64.796 63.200 -0.064 0.000 1.053 16 S HN 0.697 nan 8.310 nan 0.000 0.539 17 M N 0.997 120.535 119.600 -0.102 0.000 2.605 17 M HA 0.376 4.935 4.480 0.131 0.000 0.281 17 M C -2.108 174.100 176.300 -0.153 0.000 1.166 17 M CA -0.168 55.063 55.300 -0.115 0.000 0.875 17 M CB 2.084 34.611 32.600 -0.122 0.000 1.732 17 M HN 0.819 nan 8.290 nan 0.000 0.504 18 T N 4.211 118.675 114.554 -0.149 0.000 2.840 18 T HA 0.577 5.006 4.350 0.131 0.000 0.287 18 T C -0.883 173.706 174.700 -0.184 0.000 0.991 18 T CA -0.544 61.449 62.100 -0.178 0.000 0.964 18 T CB 1.228 70.017 68.868 -0.131 0.000 0.954 18 T HN 0.517 nan 8.240 nan 0.000 0.438 19 L N 3.575 124.631 121.223 -0.278 0.000 2.289 19 L HA 0.466 4.885 4.340 0.131 0.000 0.285 19 L C 0.329 177.162 176.870 -0.061 0.000 1.049 19 L CA -0.976 53.728 54.840 -0.227 0.000 0.804 19 L CB 1.045 42.821 42.059 -0.472 0.000 1.195 19 L HN 0.384 nan 8.230 nan 0.000 0.428 20 Q N 1.970 121.817 119.800 0.078 0.000 2.214 20 Q HA 0.473 4.892 4.340 0.131 0.000 0.251 20 Q C -0.837 175.337 176.000 0.289 0.000 0.936 20 Q CA -0.359 55.535 55.803 0.152 0.000 0.894 20 Q CB 2.748 31.528 28.738 0.070 0.000 1.252 20 Q HN 0.688 nan 8.270 nan 0.000 0.448 21 c N 0.724 119.479 118.600 0.257 0.000 2.832 21 c HA 0.839 5.488 4.570 0.131 0.000 0.383 21 c C -1.343 172.805 174.090 0.097 0.000 1.046 21 c CA -0.122 56.302 56.329 0.157 0.000 1.242 21 c CB 0.469 43.021 42.510 0.070 0.000 1.693 21 c HN 0.893 nan 8.230 nan 0.000 0.497 22 A N 4.755 127.598 122.820 0.039 0.000 2.515 22 A HA 0.995 5.394 4.320 0.131 0.000 0.296 22 A C -1.405 176.165 177.584 -0.024 0.000 1.094 22 A CA -0.443 51.603 52.037 0.015 0.000 0.718 22 A CB 1.879 20.889 19.000 0.016 0.000 1.307 22 A HN 1.193 nan 8.150 nan 0.000 0.408 23 Q N -0.225 119.544 119.800 -0.053 0.000 2.377 23 Q HA 0.561 4.980 4.340 0.131 0.000 0.279 23 Q C -1.350 174.565 176.000 -0.140 0.000 1.049 23 Q CA -0.432 55.306 55.803 -0.107 0.000 0.825 23 Q CB 1.509 30.171 28.738 -0.127 0.000 1.401 23 Q HN 0.505 nan 8.270 nan 0.000 0.404 24 D N 1.558 121.856 120.400 -0.169 0.000 2.501 24 D HA 0.171 4.890 4.640 0.131 0.000 0.226 24 D C 0.248 176.410 176.300 -0.230 0.000 1.198 24 D CA -0.098 53.809 54.000 -0.156 0.000 0.830 24 D CB 0.044 40.784 40.800 -0.100 0.000 1.014 24 D HN 0.650 nan 8.370 nan 0.000 0.496 25 M N -0.251 119.103 119.600 -0.411 0.000 2.428 25 M HA 0.185 4.744 4.480 0.131 0.000 0.239 25 M C -0.293 175.630 176.300 -0.629 0.000 1.121 25 M CA -0.034 54.896 55.300 -0.617 0.000 1.019 25 M CB -0.490 31.440 32.600 -1.117 0.000 1.485 25 M HN -0.073 nan 8.290 nan 0.000 0.484 26 N N 0.716 119.174 118.700 -0.404 0.000 2.754 26 N HA -0.171 4.648 4.740 0.131 0.000 0.248 26 N C -0.818 174.587 175.510 -0.175 0.000 1.093 26 N CA -0.007 52.936 53.050 -0.177 0.000 0.699 26 N CB -1.538 36.959 38.487 0.017 0.000 1.016 26 N HN 0.590 nan 8.380 nan 0.000 0.552 27 H N -0.080 118.835 119.070 -0.258 0.000 2.610 27 H HA 0.144 4.769 4.556 0.116 0.000 0.336 27 H C 0.901 176.178 175.328 -0.084 0.000 1.087 27 H CA -0.605 55.279 56.048 -0.274 0.000 1.405 27 H CB 1.094 30.641 29.762 -0.358 0.000 1.460 27 H HN 0.192 nan 8.280 nan 0.000 0.538 28 E N 1.330 121.621 120.200 0.152 0.000 2.230 28 E HA -0.051 4.378 4.350 0.131 0.000 0.192 28 E C -0.532 176.105 176.600 0.062 0.000 0.987 28 E CA 0.360 56.819 56.400 0.097 0.000 0.841 28 E CB 0.258 30.033 29.700 0.125 0.000 0.783 28 E HN 0.490 nan 8.360 nan 0.000 0.481 29 Y N 0.825 121.093 120.300 -0.053 0.000 2.320 29 Y HA 0.467 5.093 4.550 0.126 0.000 0.334 29 Y C -0.544 175.231 175.900 -0.209 0.000 1.055 29 Y CA -0.490 57.541 58.100 -0.115 0.000 1.143 29 Y CB 0.494 38.903 38.460 -0.084 0.000 1.193 29 Y HN -0.203 nan 8.280 nan 0.000 0.477 30 M N 5.118 124.248 119.600 -0.783 0.000 2.484 30 M HA 0.503 5.061 4.480 0.131 0.000 0.289 30 M C -1.182 174.495 176.300 -1.039 0.000 1.206 30 M CA -0.691 54.142 55.300 -0.779 0.000 0.892 30 M CB 2.639 34.786 32.600 -0.754 0.000 1.712 30 M HN 0.695 nan 8.290 nan 0.000 0.462 31 S N 0.142 115.498 115.700 -0.573 0.000 2.596 31 S HA 0.767 5.315 4.470 0.131 0.000 0.270 31 S C -2.257 172.280 174.600 -0.105 0.000 1.155 31 S CA -0.906 57.150 58.200 -0.240 0.000 0.827 31 S CB 1.434 64.502 63.200 -0.221 0.000 1.130 31 S HN 0.738 nan 8.310 nan 0.000 0.467 32 W N 0.479 121.857 121.300 0.131 0.000 2.656 32 W HA 0.728 5.474 4.660 0.144 0.000 0.327 32 W C -1.304 175.188 176.519 -0.045 0.000 1.041 32 W CA -0.408 57.018 57.345 0.135 0.000 1.229 32 W CB 1.496 31.031 29.460 0.126 0.000 1.397 32 W HN 0.691 nan 8.180 nan 0.000 0.479 33 Y N 1.585 122.188 120.300 0.505 0.000 2.570 33 Y HA 0.614 5.243 4.550 0.132 0.000 0.345 33 Y C 0.051 176.152 175.900 0.335 0.000 1.014 33 Y CA -1.583 56.735 58.100 0.365 0.000 1.063 33 Y CB 2.112 40.794 38.460 0.370 0.000 1.272 33 Y HN 0.330 nan 8.280 nan 0.000 0.477 34 R N 1.184 121.874 120.500 0.318 0.000 2.621 34 R HA 0.589 5.007 4.340 0.131 0.000 0.292 34 R C -1.587 174.777 176.300 0.106 0.000 0.969 34 R CA -1.065 55.035 56.100 0.001 0.000 0.887 34 R CB 2.214 32.356 30.300 -0.262 0.000 1.180 34 R HN 0.693 nan 8.270 nan 0.000 0.450 35 Q N 2.232 122.080 119.800 0.080 0.000 2.331 35 Q HA 0.276 4.695 4.340 0.131 0.000 0.267 35 Q C -1.433 174.593 176.000 0.044 0.000 1.006 35 Q CA -0.684 55.187 55.803 0.114 0.000 0.818 35 Q CB 1.820 30.699 28.738 0.234 0.000 1.276 35 Q HN 0.645 nan 8.270 nan 0.000 0.450 36 D N 4.735 125.159 120.400 0.041 0.000 2.575 36 D HA 0.365 5.084 4.640 0.131 0.000 0.236 36 D C -2.538 173.787 176.300 0.042 0.000 1.075 36 D CA -1.497 52.525 54.000 0.037 0.000 0.860 36 D CB 2.041 42.862 40.800 0.035 0.000 1.475 36 D HN 0.361 nan 8.370 nan 0.000 0.474 37 P HA 0.092 nan 4.420 nan 0.000 0.260 37 P C 0.765 178.086 177.300 0.036 0.000 1.172 37 P CA 0.446 63.572 63.100 0.044 0.000 0.760 37 P CB 0.267 31.999 31.700 0.055 0.000 0.773 38 G N 2.914 111.730 108.800 0.026 0.000 2.283 38 G HA2 -0.305 3.734 3.960 0.131 0.000 0.280 38 G HA3 -0.305 3.734 3.960 0.131 0.000 0.280 38 G C 0.334 175.247 174.900 0.022 0.000 1.029 38 G CA 0.691 45.803 45.100 0.021 0.000 0.840 38 G HN 0.621 nan 8.290 nan 0.000 0.505 39 M N -1.231 118.383 119.600 0.023 0.000 2.227 39 M HA 0.432 4.991 4.480 0.131 0.000 0.422 39 M C 1.294 177.611 176.300 0.028 0.000 0.947 39 M CA 1.077 56.394 55.300 0.028 0.000 1.034 39 M CB 0.451 33.073 32.600 0.036 0.000 2.060 39 M HN 1.706 nan 8.290 nan 0.000 0.689 40 G N 2.091 110.900 108.800 0.016 0.000 2.622 40 G HA2 -0.288 3.750 3.960 0.131 0.000 0.272 40 G HA3 -0.288 3.750 3.960 0.131 0.000 0.272 40 G C -0.548 174.370 174.900 0.029 0.000 1.308 40 G CA -0.312 44.789 45.100 0.003 0.000 0.919 40 G HN 0.388 nan 8.290 nan 0.000 0.565 41 L N 0.840 122.070 121.223 0.011 0.000 2.315 41 L HA 0.442 4.861 4.340 0.131 0.000 0.283 41 L C 1.042 178.047 176.870 0.225 0.000 1.089 41 L CA -0.119 54.771 54.840 0.082 0.000 0.833 41 L CB 0.653 42.634 42.059 -0.129 0.000 1.170 41 L HN 0.439 nan 8.230 nan 0.000 0.442 42 R N 3.533 124.206 120.500 0.288 0.000 2.393 42 R HA 0.385 4.803 4.340 0.131 0.000 0.315 42 R C -0.882 175.556 176.300 0.230 0.000 0.952 42 R CA -1.135 55.105 56.100 0.235 0.000 0.842 42 R CB 2.088 32.463 30.300 0.126 0.000 1.163 42 R HN 0.333 nan 8.270 nan 0.000 0.450 43 L N 4.468 125.753 121.223 0.102 0.000 2.462 43 L HA 0.089 4.508 4.340 0.131 0.000 0.272 43 L C 0.566 177.372 176.870 -0.106 0.000 1.166 43 L CA 0.788 55.488 54.840 -0.233 0.000 0.880 43 L CB 0.312 42.230 42.059 -0.236 0.000 1.142 43 L HN 0.722 nan 8.230 nan 0.000 0.473 44 I N 3.668 124.170 120.570 -0.113 0.000 2.522 44 I HA 0.090 4.338 4.170 0.131 0.000 0.240 44 I C 0.479 176.425 176.117 -0.285 0.000 1.078 44 I CA 0.120 61.313 61.300 -0.177 0.000 1.422 44 I CB -0.063 37.802 38.000 -0.224 0.000 1.188 44 I HN 0.550 nan 8.210 nan 0.000 0.442 45 H N -1.196 117.961 119.070 0.145 0.000 2.977 45 H HA 0.461 5.095 4.556 0.130 0.000 0.350 45 H C -1.671 173.874 175.328 0.361 0.000 1.238 45 H CA -0.549 55.638 56.048 0.230 0.000 1.124 45 H CB 2.409 32.283 29.762 0.187 0.000 1.866 45 H HN 0.058 nan 8.280 nan 0.000 0.550 46 Y N -1.496 118.961 120.300 0.261 0.000 2.609 46 Y HA 0.569 5.197 4.550 0.130 0.000 0.336 46 Y C -1.212 174.577 175.900 -0.184 0.000 1.129 46 Y CA -0.869 57.164 58.100 -0.112 0.000 1.040 46 Y CB 1.775 40.079 38.460 -0.259 0.000 1.310 46 Y HN 0.463 nan 8.280 nan 0.000 0.460 47 S N 1.154 116.521 115.700 -0.556 0.000 2.571 47 S HA 0.456 5.004 4.470 0.131 0.000 0.284 47 S C 0.040 174.450 174.600 -0.316 0.000 1.128 47 S CA -0.179 57.761 58.200 -0.432 0.000 0.970 47 S CB 1.394 64.295 63.200 -0.497 0.000 1.039 47 S HN 1.410 nan 8.310 nan 0.000 0.485 48 V N 2.391 122.264 119.914 -0.068 0.000 3.406 48 V HA 0.671 4.870 4.120 0.131 0.000 0.263 48 V C 0.910 177.030 176.094 0.044 0.000 1.172 48 V CA 1.014 63.370 62.300 0.093 0.000 1.140 48 V CB -0.711 31.208 31.823 0.161 0.000 0.784 48 V HN 1.022 nan 8.190 nan 0.000 0.467 49 G N -1.021 107.768 108.800 -0.018 0.000 2.342 49 G HA2 0.578 4.617 3.960 0.131 0.000 0.297 49 G HA3 0.578 4.617 3.960 0.131 0.000 0.297 49 G C -0.817 174.077 174.900 -0.010 0.000 1.313 49 G CA -0.410 44.689 45.100 -0.002 0.000 0.830 49 G HN 0.816 nan 8.290 nan 0.000 0.506 50 A N -1.015 121.809 122.820 0.007 0.000 2.462 50 A HA 0.616 5.014 4.320 0.131 0.000 0.243 50 A C 1.627 179.220 177.584 0.014 0.000 1.076 50 A CA 1.404 53.450 52.037 0.015 0.000 0.773 50 A CB -0.052 18.959 19.000 0.017 0.000 1.010 50 A HN 2.840 nan 8.150 nan 0.000 0.493 51 G N 0.399 109.210 108.800 0.018 0.000 2.162 51 G HA2 -0.103 3.936 3.960 0.131 0.000 0.260 51 G HA3 -0.103 3.936 3.960 0.131 0.000 0.260 51 G C 0.402 175.305 174.900 0.005 0.000 0.976 51 G CA 0.974 46.080 45.100 0.011 0.000 0.655 51 G HN 1.962 nan 8.290 nan 0.000 0.533 52 T N 0.012 114.568 114.554 0.003 0.000 2.971 52 T HA 0.724 5.153 4.350 0.131 0.000 0.304 52 T C -0.294 174.389 174.700 -0.029 0.000 1.038 52 T CA 1.040 63.131 62.100 -0.015 0.000 1.007 52 T CB 1.768 70.626 68.868 -0.017 0.000 1.055 52 T HN 1.338 nan 8.240 nan 0.000 0.451 53 T N 1.379 115.903 114.554 -0.050 0.000 2.883 53 T HA 0.795 5.223 4.350 0.131 0.000 0.301 53 T C -1.767 172.830 174.700 -0.173 0.000 1.158 53 T CA -0.820 61.240 62.100 -0.067 0.000 1.007 53 T CB 2.199 71.093 68.868 0.044 0.000 1.186 53 T HN 0.460 nan 8.240 nan 0.000 0.499 54 D N 0.721 120.915 120.400 -0.343 0.000 2.661 54 D HA 0.331 5.049 4.640 0.131 0.000 0.228 54 D C -0.588 175.643 176.300 -0.115 0.000 1.183 54 D CA -0.558 53.209 54.000 -0.388 0.000 0.844 54 D CB 2.380 42.658 40.800 -0.869 0.000 1.555 54 D HN 0.631 nan 8.370 nan 0.000 0.453 55 Q N 0.217 120.055 119.800 0.064 0.000 2.340 55 Q HA 0.550 4.968 4.340 0.131 0.000 0.249 55 Q C 0.541 176.620 176.000 0.131 0.000 0.957 55 Q CA -0.407 55.446 55.803 0.083 0.000 0.882 55 Q CB 1.397 30.173 28.738 0.064 0.000 1.235 55 Q HN 0.536 nan 8.270 nan 0.000 0.439 56 G N 0.343 109.145 108.800 0.003 0.000 2.849 56 G HA2 0.002 4.041 3.960 0.131 0.000 0.174 56 G HA3 0.002 4.041 3.960 0.131 0.000 0.174 56 G C 0.369 175.281 174.900 0.019 0.000 1.370 56 G CA -0.177 44.966 45.100 0.072 0.000 1.040 56 G HN 0.781 nan 8.290 nan 0.000 0.582 57 E N -1.424 118.783 120.200 0.011 0.000 2.072 57 E HA -0.062 4.367 4.350 0.131 0.000 0.190 57 E C 0.866 177.478 176.600 0.020 0.000 0.982 57 E CA 1.212 57.627 56.400 0.025 0.000 0.803 57 E CB 0.043 29.767 29.700 0.040 0.000 0.755 57 E HN 0.303 nan 8.360 nan 0.000 0.453 58 V N -1.157 118.759 119.914 0.003 0.000 2.383 58 V HA 0.365 4.563 4.120 0.131 0.000 0.261 58 V C -2.267 173.841 176.094 0.024 0.000 0.987 58 V CA -1.252 61.072 62.300 0.039 0.000 0.853 58 V CB 1.099 32.973 31.823 0.085 0.000 1.095 58 V HN 0.039 nan 8.190 nan 0.000 0.461 59 P HA 0.026 nan 4.420 nan 0.000 0.235 59 P C 0.399 177.816 177.300 0.195 0.000 1.177 59 P CA 0.301 63.321 63.100 -0.134 0.000 0.785 59 P CB 0.127 31.686 31.700 -0.234 0.000 0.885 60 N N 0.763 119.560 118.700 0.161 0.000 2.411 60 N HA 0.196 5.014 4.740 0.131 0.000 0.261 60 N C 1.167 176.712 175.510 0.059 0.000 1.248 60 N CA 0.760 53.880 53.050 0.117 0.000 0.885 60 N CB -0.128 38.401 38.487 0.069 0.000 1.062 60 N HN 0.101 nan 8.380 nan 0.000 0.471 61 G N 1.299 110.062 108.800 -0.062 0.000 2.175 61 G HA2 -0.273 3.766 3.960 0.131 0.000 0.244 61 G HA3 -0.273 3.766 3.960 0.131 0.000 0.244 61 G C -0.677 173.928 174.900 -0.491 0.000 0.982 61 G CA -0.073 44.841 45.100 -0.310 0.000 0.641 61 G HN 0.586 nan 8.290 nan 0.000 0.527 62 Y N 0.312 120.642 120.300 0.050 0.000 2.536 62 Y HA 0.665 5.295 4.550 0.133 0.000 0.347 62 Y C 0.368 176.276 175.900 0.013 0.000 1.000 62 Y CA -1.065 57.049 58.100 0.023 0.000 1.051 62 Y CB 1.688 40.203 38.460 0.091 0.000 1.259 62 Y HN 0.163 nan 8.280 nan 0.000 0.468 63 N N 0.500 119.184 118.700 -0.028 0.000 2.242 63 N HA 0.759 5.578 4.740 0.131 0.000 0.292 63 N C -1.777 173.493 175.510 -0.399 0.000 1.125 63 N CA -0.927 51.977 53.050 -0.243 0.000 0.783 63 N CB 3.043 41.431 38.487 -0.165 0.000 1.558 63 N HN 0.392 nan 8.380 nan 0.000 0.472 64 V N -1.558 118.049 119.914 -0.512 0.000 3.160 64 V HA 0.925 5.124 4.120 0.131 0.000 0.310 64 V C -0.624 175.276 176.094 -0.323 0.000 1.181 64 V CA -0.768 61.220 62.300 -0.521 0.000 1.047 64 V CB 1.567 32.955 31.823 -0.725 0.000 1.068 64 V HN 0.833 nan 8.190 nan 0.000 0.441 65 S N 0.835 116.376 115.700 -0.263 0.000 2.547 65 S HA 0.834 5.382 4.470 0.131 0.000 0.270 65 S C -0.947 173.688 174.600 0.059 0.000 1.150 65 S CA -0.855 57.297 58.200 -0.080 0.000 0.850 65 S CB 2.272 65.424 63.200 -0.080 0.000 1.118 65 S HN 1.295 nan 8.310 nan 0.000 0.461 66 R N 1.339 121.907 120.500 0.112 0.000 2.644 66 R HA 0.446 4.865 4.340 0.131 0.000 0.271 66 R C 0.834 177.178 176.300 0.073 0.000 1.687 66 R CA 0.337 56.536 56.100 0.165 0.000 1.655 66 R CB 0.070 30.485 30.300 0.193 0.000 1.285 66 R HN 0.849 nan 8.270 nan 0.000 0.643 67 S N -0.921 114.809 115.700 0.050 0.000 2.414 67 S HA -0.014 4.535 4.470 0.131 0.000 0.227 67 S C 0.871 175.487 174.600 0.027 0.000 1.022 67 S CA 0.851 59.067 58.200 0.027 0.000 0.958 67 S CB -0.062 63.146 63.200 0.014 0.000 0.797 67 S HN 0.509 nan 8.310 nan 0.000 0.493 68 T N -1.668 112.908 114.554 0.036 0.000 2.908 68 T HA 0.617 5.046 4.350 0.131 0.000 0.290 68 T C 0.798 175.516 174.700 0.030 0.000 1.034 68 T CA -0.846 61.270 62.100 0.027 0.000 1.010 68 T CB 1.490 70.370 68.868 0.021 0.000 1.068 68 T HN 0.117 nan 8.240 nan 0.000 0.481 69 I N 0.437 121.016 120.570 0.014 0.000 2.315 69 I HA -0.093 4.156 4.170 0.131 0.000 0.248 69 I C 2.039 178.152 176.117 -0.006 0.000 1.117 69 I CA 1.509 62.810 61.300 0.003 0.000 1.404 69 I CB -0.020 37.980 38.000 -0.000 0.000 1.071 69 I HN 0.737 nan 8.210 nan 0.000 0.419 70 E N 1.062 121.258 120.200 -0.007 0.000 2.085 70 E HA -0.128 4.301 4.350 0.131 0.000 0.194 70 E C 0.081 176.690 176.600 0.015 0.000 0.994 70 E CA 0.996 57.387 56.400 -0.015 0.000 0.801 70 E CB -0.160 29.531 29.700 -0.015 0.000 0.743 70 E HN 0.522 nan 8.360 nan 0.000 0.453 71 D N -1.591 118.841 120.400 0.054 0.000 2.299 71 D HA 0.381 5.099 4.640 0.131 0.000 0.243 71 D C -1.068 175.367 176.300 0.225 0.000 0.982 71 D CA -0.552 53.513 54.000 0.108 0.000 0.924 71 D CB 1.311 42.158 40.800 0.078 0.000 1.238 71 D HN -0.093 nan 8.370 nan 0.000 0.484 72 F N 1.540 121.526 119.950 0.061 0.000 3.282 72 F HA 0.276 4.881 4.527 0.130 0.000 0.398 72 F C -2.838 173.140 175.800 0.297 0.000 1.205 72 F CA -1.889 56.182 58.000 0.119 0.000 1.273 72 F CB 1.276 40.311 39.000 0.059 0.000 2.153 72 F HN -0.016 nan 8.300 nan 0.000 0.680 73 P HA 0.348 nan 4.420 nan 0.000 0.277 73 P C -1.240 175.843 177.300 -0.362 0.000 1.240 73 P CA -0.424 62.631 63.100 -0.074 0.000 0.798 73 P CB 1.736 33.381 31.700 -0.091 0.000 0.979 74 L N 2.705 123.600 121.223 -0.547 0.000 2.313 74 L HA 0.648 5.066 4.340 0.131 0.000 0.283 74 L C -0.272 176.305 176.870 -0.489 0.000 1.013 74 L CA -0.662 53.695 54.840 -0.804 0.000 0.816 74 L CB 1.124 42.213 42.059 -1.617 0.000 1.236 74 L HN 0.223 nan 8.230 nan 0.000 0.419 75 R N 4.121 124.421 120.500 -0.334 0.000 2.562 75 R HA 0.781 5.200 4.340 0.131 0.000 0.298 75 R C -1.931 174.264 176.300 -0.175 0.000 0.961 75 R CA -0.467 55.494 56.100 -0.232 0.000 0.881 75 R CB 1.156 31.341 30.300 -0.192 0.000 1.159 75 R HN 0.559 nan 8.270 nan 0.000 0.450 76 L N 6.046 127.160 121.223 -0.183 0.000 2.345 76 L HA 0.326 4.744 4.340 0.131 0.000 0.274 76 L C 0.539 177.318 176.870 -0.152 0.000 0.999 76 L CA -0.291 54.431 54.840 -0.197 0.000 0.849 76 L CB 1.652 43.580 42.059 -0.218 0.000 1.220 76 L HN 0.566 nan 8.230 nan 0.000 0.422 77 L N 0.290 121.431 121.223 -0.137 0.000 1.993 77 L HA 0.089 4.508 4.340 0.131 0.000 0.206 77 L C 0.716 177.533 176.870 -0.088 0.000 1.074 77 L CA 1.206 55.986 54.840 -0.100 0.000 0.746 77 L CB -0.511 41.497 42.059 -0.085 0.000 0.896 77 L HN 0.543 nan 8.230 nan 0.000 0.435 78 S N 0.515 116.158 115.700 -0.094 0.000 2.505 78 S HA 0.554 5.103 4.470 0.131 0.000 0.280 78 S C 0.239 174.789 174.600 -0.083 0.000 1.197 78 S CA -0.692 57.465 58.200 -0.072 0.000 1.138 78 S CB 1.008 64.174 63.200 -0.057 0.000 1.010 78 S HN 0.320 nan 8.310 nan 0.000 0.480 79 A N 2.688 125.464 122.820 -0.074 0.000 2.566 79 A HA 0.504 4.903 4.320 0.131 0.000 0.245 79 A C 0.587 178.152 177.584 -0.033 0.000 1.056 79 A CA 0.024 52.024 52.037 -0.062 0.000 0.757 79 A CB -0.094 18.885 19.000 -0.035 0.000 0.979 79 A HN 0.906 nan 8.150 nan 0.000 0.508 80 A N 4.325 127.128 122.820 -0.030 0.000 2.355 80 A HA 0.768 5.167 4.320 0.131 0.000 0.324 80 A C -1.698 175.910 177.584 0.039 0.000 1.117 80 A CA -1.843 50.193 52.037 -0.001 0.000 0.785 80 A CB 0.930 19.920 19.000 -0.018 0.000 1.254 80 A HN 0.498 nan 8.150 nan 0.000 0.453 81 P HA -0.202 nan 4.420 nan 0.000 0.217 81 P C 1.628 178.984 177.300 0.093 0.000 1.148 81 P CA 2.264 65.412 63.100 0.081 0.000 0.828 81 P CB 0.106 31.849 31.700 0.071 0.000 0.783 82 S N -0.955 114.791 115.700 0.076 0.000 2.447 82 S HA -0.180 4.369 4.470 0.131 0.000 0.233 82 S C 1.809 176.482 174.600 0.121 0.000 1.006 82 S CA 0.834 59.086 58.200 0.087 0.000 0.957 82 S CB -1.144 62.097 63.200 0.069 0.000 0.773 82 S HN 0.265 nan 8.310 nan 0.000 0.507 83 Q N 1.127 121.006 119.800 0.131 0.000 2.482 83 Q HA 0.102 4.521 4.340 0.131 0.000 0.209 83 Q C -0.118 176.054 176.000 0.287 0.000 0.961 83 Q CA 0.331 56.273 55.803 0.230 0.000 0.945 83 Q CB -0.254 28.575 28.738 0.152 0.000 1.012 83 Q HN 0.427 nan 8.270 nan 0.000 0.515 84 T N 0.972 115.645 114.554 0.199 0.000 2.793 84 T HA 0.174 4.603 4.350 0.131 0.000 0.289 84 T C -0.110 174.677 174.700 0.146 0.000 0.956 84 T CA 0.225 62.443 62.100 0.197 0.000 1.177 84 T CB 0.476 69.450 68.868 0.176 0.000 0.897 84 T HN 0.117 nan 8.240 nan 0.000 0.533 85 S N 2.446 118.223 115.700 0.128 0.000 2.671 85 S HA 0.514 5.062 4.470 0.131 0.000 0.270 85 S C -1.737 172.802 174.600 -0.103 0.000 1.166 85 S CA -0.772 57.386 58.200 -0.070 0.000 0.868 85 S CB 0.786 63.776 63.200 -0.351 0.000 1.190 85 S HN 0.372 nan 8.310 nan 0.000 0.494 86 V N 2.648 122.430 119.914 -0.220 0.000 2.384 86 V HA 0.539 4.738 4.120 0.131 0.000 0.287 86 V C -1.478 174.396 176.094 -0.366 0.000 1.020 86 V CA -0.375 61.803 62.300 -0.205 0.000 0.850 86 V CB 0.677 32.436 31.823 -0.107 0.000 0.987 86 V HN 0.736 nan 8.190 nan 0.000 0.436 87 Y N 4.423 124.599 120.300 -0.206 0.000 2.360 87 Y HA 0.705 5.332 4.550 0.128 0.000 0.337 87 Y C -0.321 175.492 175.900 -0.145 0.000 1.039 87 Y CA -0.672 57.427 58.100 -0.001 0.000 1.109 87 Y CB 1.539 40.066 38.460 0.112 0.000 1.201 87 Y HN 0.502 nan 8.280 nan 0.000 0.458 88 F N 1.484 121.758 119.950 0.540 0.000 2.532 88 F HA 0.532 5.135 4.527 0.126 0.000 0.321 88 F C -0.393 175.490 175.800 0.139 0.000 1.089 88 F CA -1.046 57.175 58.000 0.367 0.000 0.926 88 F CB 1.439 40.673 39.000 0.391 0.000 1.168 88 F HN 0.418 nan 8.300 nan 0.000 0.459 89 c N 3.148 121.703 118.600 -0.075 0.000 2.351 89 c HA 0.941 5.590 4.570 0.131 0.000 0.326 89 c C -0.373 173.526 174.090 -0.318 0.000 1.272 89 c CA -0.185 55.775 56.329 -0.614 0.000 1.650 89 c CB -0.641 41.270 42.510 -0.999 0.000 2.257 89 c HN 0.925 nan 8.230 nan 0.000 0.505 90 A N 4.460 127.035 122.820 -0.409 0.000 2.414 90 A HA 0.932 5.331 4.320 0.131 0.000 0.306 90 A C -0.417 176.983 177.584 -0.306 0.000 1.054 90 A CA -0.173 51.501 52.037 -0.605 0.000 0.724 90 A CB 1.618 19.877 19.000 -1.236 0.000 1.267 90 A HN 1.595 nan 8.150 nan 0.000 0.418 91 S N 0.338 115.917 115.700 -0.202 0.000 2.588 91 S HA 0.935 5.484 4.470 0.131 0.000 0.275 91 S C -0.508 173.938 174.600 -0.255 0.000 1.130 91 S CA 0.103 58.237 58.200 -0.109 0.000 0.855 91 S CB 1.613 64.791 63.200 -0.037 0.000 1.116 91 S HN 2.289 nan 8.310 nan 0.000 0.472 92 S N 0.180 115.642 115.700 -0.396 0.000 2.587 92 S HA 0.619 5.168 4.470 0.131 0.000 0.269 92 S C -1.825 172.525 174.600 -0.416 0.000 1.154 92 S CA -0.925 56.889 58.200 -0.643 0.000 0.824 92 S CB 0.037 63.088 63.200 -0.249 0.000 1.118 92 S HN 0.683 nan 8.310 nan 0.000 0.462 93 Y N 1.002 121.207 120.300 -0.158 0.000 2.359 93 Y HA 0.361 4.991 4.550 0.133 0.000 0.330 93 Y C 0.702 176.608 175.900 0.011 0.000 1.143 93 Y CA -0.636 57.511 58.100 0.078 0.000 1.318 93 Y CB 0.512 39.048 38.460 0.127 0.000 1.234 93 Y HN 0.532 nan 8.280 nan 0.000 0.522 94 L N 3.983 125.336 121.223 0.217 0.000 2.437 94 L HA 0.284 4.703 4.340 0.131 0.000 0.243 94 L C 0.645 177.568 176.870 0.087 0.000 1.346 94 L CA 0.075 54.980 54.840 0.109 0.000 1.233 94 L CB -0.627 41.502 42.059 0.117 0.000 1.436 94 L HN 0.920 nan 8.230 nan 0.000 0.416 95 G N 0.953 109.799 108.800 0.078 0.000 4.574 95 G HA2 0.053 4.092 3.960 0.131 0.000 0.236 95 G HA3 0.053 4.092 3.960 0.131 0.000 0.236 95 G C -0.301 174.619 174.900 0.033 0.000 1.733 95 G CA -0.688 44.435 45.100 0.038 0.000 0.605 95 G HN 0.473 nan 8.290 nan 0.000 0.352 96 N N 0.959 119.661 118.700 0.003 0.000 2.036 96 N HA 0.112 4.931 4.740 0.131 0.000 0.288 96 N C 1.055 176.564 175.510 -0.002 0.000 1.293 96 N CA 1.730 54.769 53.050 -0.017 0.000 0.808 96 N CB 0.535 38.994 38.487 -0.047 0.000 1.040 96 N HN 0.437 nan 8.380 nan 0.000 0.489 97 T N -0.428 114.130 114.554 0.006 0.000 5.252 97 T HA -0.076 4.353 4.350 0.131 0.000 0.266 97 T C 0.185 174.911 174.700 0.044 0.000 2.214 97 T CA 0.212 62.320 62.100 0.014 0.000 3.765 97 T CB -1.287 67.590 68.868 0.014 0.000 0.185 97 T HN 0.633 nan 8.240 nan 0.000 0.611 98 G N 2.728 111.584 108.800 0.093 0.000 2.355 98 G HA2 0.538 4.577 3.960 0.131 0.000 0.276 98 G HA3 0.538 4.577 3.960 0.131 0.000 0.276 98 G C 0.009 174.955 174.900 0.077 0.000 1.198 98 G CA 0.027 45.234 45.100 0.179 0.000 0.876 98 G HN 0.842 nan 8.290 nan 0.000 0.478 99 E N 1.255 121.472 120.200 0.029 0.000 2.435 99 E HA 0.184 4.612 4.350 0.131 0.000 0.256 99 E C -0.596 175.895 176.600 -0.181 0.000 1.245 99 E CA -0.709 55.606 56.400 -0.141 0.000 0.989 99 E CB 0.744 30.264 29.700 -0.300 0.000 0.983 99 E HN 0.261 nan 8.360 nan 0.000 0.480 100 L N 1.225 122.310 121.223 -0.230 0.000 2.292 100 L HA 0.350 4.769 4.340 0.131 0.000 0.284 100 L C -1.412 175.301 176.870 -0.263 0.000 1.065 100 L CA -0.171 54.568 54.840 -0.168 0.000 0.806 100 L CB 0.397 42.406 42.059 -0.082 0.000 1.175 100 L HN 0.459 nan 8.230 nan 0.000 0.431 101 F N 5.112 124.948 119.950 -0.191 0.000 2.426 101 F HA 0.494 5.034 4.527 0.022 0.000 0.348 101 F C -0.358 175.338 175.800 -0.174 0.000 1.124 101 F CA -0.315 57.638 58.000 -0.078 0.000 1.008 101 F CB 1.042 40.017 39.000 -0.042 0.000 1.139 101 F HN 0.226 nan 8.300 nan 0.000 0.452 102 F N 1.016 121.013 119.950 0.078 0.000 2.432 102 F HA 0.685 5.278 4.527 0.110 0.000 0.329 102 F C 0.953 176.811 175.800 0.097 0.000 1.076 102 F CA -0.716 57.316 58.000 0.053 0.000 1.018 102 F CB 1.289 40.255 39.000 -0.057 0.000 1.201 102 F HN 0.539 nan 8.300 nan 0.000 0.489 103 G N 0.670 109.645 108.800 0.290 0.000 2.563 103 G HA2 0.219 4.257 3.960 0.131 0.000 0.283 103 G HA3 0.219 4.257 3.960 0.131 0.000 0.283 103 G C 0.312 175.389 174.900 0.295 0.000 1.309 103 G CA -0.418 44.809 45.100 0.211 0.000 1.022 103 G HN 0.751 nan 8.290 nan 0.000 0.501 104 E N -0.585 119.723 120.200 0.180 0.000 2.435 104 E HA 0.270 4.698 4.350 0.131 0.000 0.195 104 E C 1.177 177.848 176.600 0.118 0.000 1.029 104 E CA 0.515 57.008 56.400 0.155 0.000 0.865 104 E CB 0.093 29.823 29.700 0.050 0.000 0.833 104 E HN 0.884 nan 8.360 nan 0.000 0.510 105 G N 0.734 109.535 108.800 0.001 0.000 2.692 105 G HA2 -0.172 3.866 3.960 0.131 0.000 0.686 105 G HA3 -0.172 3.866 3.960 0.131 0.000 0.686 105 G C -0.513 174.174 174.900 -0.354 0.000 1.243 105 G CA -0.554 44.261 45.100 -0.475 0.000 0.782 105 G HN 0.061 nan 8.290 nan 0.000 0.625 106 S N 0.983 116.497 115.700 -0.309 0.000 2.552 106 S HA 0.607 5.156 4.470 0.131 0.000 0.314 106 S C 0.256 174.752 174.600 -0.174 0.000 1.099 106 S CA -0.836 57.232 58.200 -0.220 0.000 1.070 106 S CB 1.437 64.611 63.200 -0.043 0.000 0.998 106 S HN 0.675 nan 8.310 nan 0.000 0.474 107 R N 2.645 122.973 120.500 -0.287 0.000 2.204 107 R HA 0.363 4.781 4.340 0.131 0.000 0.341 107 R C -0.945 175.348 176.300 -0.013 0.000 1.035 107 R CA -0.559 55.490 56.100 -0.086 0.000 0.887 107 R CB 0.598 30.889 30.300 -0.015 0.000 1.114 107 R HN 0.355 nan 8.270 nan 0.000 0.473 108 L N 2.949 124.264 121.223 0.152 0.000 2.313 108 L HA 0.482 4.901 4.340 0.131 0.000 0.283 108 L C -0.941 176.074 176.870 0.242 0.000 1.013 108 L CA 0.035 54.971 54.840 0.160 0.000 0.816 108 L CB 2.064 44.227 42.059 0.174 0.000 1.236 108 L HN 0.495 nan 8.230 nan 0.000 0.419 109 T N 4.826 119.525 114.554 0.241 0.000 2.809 109 T HA 0.482 4.910 4.350 0.131 0.000 0.284 109 T C -0.329 174.486 174.700 0.192 0.000 0.992 109 T CA -0.323 61.918 62.100 0.235 0.000 0.957 109 T CB 1.747 70.758 68.868 0.238 0.000 0.942 109 T HN 0.368 nan 8.240 nan 0.000 0.439 110 V N 5.205 125.224 119.914 0.176 0.000 2.394 110 V HA 0.540 4.739 4.120 0.131 0.000 0.282 110 V C -0.605 175.586 176.094 0.161 0.000 1.031 110 V CA -0.770 61.615 62.300 0.141 0.000 0.881 110 V CB 1.099 32.985 31.823 0.106 0.000 0.982 110 V HN 0.616 nan 8.190 nan 0.000 0.451 111 L N 3.809 125.124 121.223 0.154 0.000 2.354 111 L HA 0.568 4.987 4.340 0.131 0.000 0.269 111 L C 0.878 177.812 176.870 0.107 0.000 1.005 111 L CA -0.292 54.643 54.840 0.160 0.000 0.819 111 L CB 1.703 43.889 42.059 0.212 0.000 1.311 111 L HN 0.482 nan 8.230 nan 0.000 0.423 112 E N -0.158 120.095 120.200 0.088 0.000 2.158 112 E HA -0.001 4.427 4.350 0.131 0.000 0.191 112 E C -0.307 176.324 176.600 0.053 0.000 0.982 112 E CA 0.790 57.225 56.400 0.058 0.000 0.823 112 E CB 0.133 29.858 29.700 0.043 0.000 0.766 112 E HN 0.470 nan 8.360 nan 0.000 0.468 113 D N -1.086 119.353 120.400 0.066 0.000 2.855 113 D HA 0.163 4.881 4.640 0.131 0.000 0.241 113 D C 0.179 176.537 176.300 0.098 0.000 1.277 113 D CA -0.326 53.707 54.000 0.055 0.000 0.918 113 D CB 1.148 41.961 40.800 0.021 0.000 1.462 113 D HN -0.111 nan 8.370 nan 0.000 0.559 114 L N 2.521 123.819 121.223 0.125 0.000 2.633 114 L HA -0.048 4.371 4.340 0.131 0.000 0.235 114 L C 1.439 178.485 176.870 0.293 0.000 1.163 114 L CA 0.634 55.608 54.840 0.223 0.000 0.859 114 L CB -0.137 42.086 42.059 0.272 0.000 0.973 114 L HN 0.147 nan 8.230 nan 0.000 0.451 115 K N -0.078 120.385 120.400 0.105 0.000 2.555 115 K HA -0.025 4.374 4.320 0.131 0.000 0.193 115 K C 1.232 177.796 176.600 -0.061 0.000 1.032 115 K CA 0.394 56.674 56.287 -0.012 0.000 1.004 115 K CB -0.213 32.175 32.500 -0.187 0.000 0.804 115 K HN 0.185 nan 8.250 nan 0.000 0.496 116 N N -0.174 118.555 118.700 0.047 0.000 2.336 116 N HA -0.001 4.818 4.740 0.131 0.000 0.189 116 N C -0.630 175.002 175.510 0.203 0.000 1.113 116 N CA 0.107 53.224 53.050 0.111 0.000 0.858 116 N CB 0.479 39.014 38.487 0.080 0.000 0.970 116 N HN -0.132 nan 8.380 nan 0.000 0.471 117 V N 2.062 122.038 119.914 0.103 0.000 2.408 117 V HA 0.283 4.482 4.120 0.131 0.000 0.267 117 V C -0.447 175.586 176.094 -0.102 0.000 1.047 117 V CA -0.178 62.268 62.300 0.243 0.000 0.937 117 V CB -0.295 31.672 31.823 0.241 0.000 0.999 117 V HN -0.043 nan 8.190 nan 0.000 0.472 118 F N 6.713 126.844 119.950 0.302 0.000 2.540 118 F HA 0.619 5.224 4.527 0.130 0.000 0.317 118 F C -2.220 173.429 175.800 -0.252 0.000 1.104 118 F CA -2.427 55.621 58.000 0.079 0.000 0.913 118 F CB 2.604 41.662 39.000 0.097 0.000 1.170 118 F HN 0.306 nan 8.300 nan 0.000 0.450 119 P HA 0.318 nan 4.420 nan 0.000 0.278 119 P C -2.856 174.249 177.300 -0.325 0.000 1.258 119 P CA -2.035 60.573 63.100 -0.820 0.000 0.811 119 P CB 0.849 32.272 31.700 -0.462 0.000 1.063 120 P HA 0.314 nan 4.420 nan 0.000 0.284 120 P C -0.700 176.580 177.300 -0.033 0.000 1.258 120 P CA -0.274 62.806 63.100 -0.033 0.000 0.824 120 P CB 1.032 32.675 31.700 -0.096 0.000 1.038 121 E N 0.565 120.785 120.200 0.032 0.000 2.134 121 E HA 0.388 4.816 4.350 0.131 0.000 0.278 121 E C -0.735 175.882 176.600 0.028 0.000 0.959 121 E CA -0.879 55.533 56.400 0.019 0.000 0.783 121 E CB 1.492 31.211 29.700 0.032 0.000 1.095 121 E HN 0.166 nan 8.360 nan 0.000 0.399 122 V N 2.047 121.958 119.914 -0.005 0.000 2.513 122 V HA 0.769 4.968 4.120 0.131 0.000 0.299 122 V C -0.252 175.828 176.094 -0.024 0.000 1.035 122 V CA -0.599 61.693 62.300 -0.014 0.000 0.889 122 V CB 1.543 33.330 31.823 -0.060 0.000 0.988 122 V HN 0.774 nan 8.190 nan 0.000 0.440 123 A N 3.850 126.662 122.820 -0.015 0.000 2.488 123 A HA 0.821 5.219 4.320 0.131 0.000 0.298 123 A C -1.286 176.224 177.584 -0.124 0.000 1.044 123 A CA -0.493 51.475 52.037 -0.115 0.000 0.693 123 A CB 1.920 20.807 19.000 -0.188 0.000 1.272 123 A HN 0.589 nan 8.150 nan 0.000 0.402 124 V N 1.999 121.798 119.914 -0.192 0.000 2.427 124 V HA 0.527 4.726 4.120 0.131 0.000 0.286 124 V C -1.012 174.937 176.094 -0.241 0.000 1.034 124 V CA -0.156 62.115 62.300 -0.048 0.000 0.893 124 V CB 0.999 32.866 31.823 0.074 0.000 0.982 124 V HN 0.674 nan 8.190 nan 0.000 0.452 125 F N 2.435 122.423 119.950 0.062 0.000 2.411 125 F HA 0.450 5.055 4.527 0.130 0.000 0.352 125 F C 0.779 176.541 175.800 -0.063 0.000 1.123 125 F CA -0.637 57.371 58.000 0.014 0.000 1.044 125 F CB 1.107 40.111 39.000 0.007 0.000 1.135 125 F HN 0.482 nan 8.300 nan 0.000 0.461 126 E N 3.908 124.129 120.200 0.035 0.000 2.390 126 E HA 0.184 4.612 4.350 0.131 0.000 0.261 126 E C -2.229 174.213 176.600 -0.264 0.000 1.076 126 E CA -1.792 54.499 56.400 -0.182 0.000 0.905 126 E CB 0.171 29.890 29.700 0.031 0.000 0.984 126 E HN 0.267 nan 8.360 nan 0.000 0.427 127 P HA -0.076 nan 4.420 nan 0.000 0.262 127 P C -0.516 176.649 177.300 -0.225 0.000 1.182 127 P CA 0.269 63.069 63.100 -0.499 0.000 0.761 127 P CB 0.592 31.748 31.700 -0.907 0.000 0.795 128 S N 1.973 117.595 115.700 -0.131 0.000 2.562 128 S HA 0.014 4.562 4.470 0.131 0.000 0.281 128 S C 1.359 175.947 174.600 -0.019 0.000 1.333 128 S CA -0.335 57.836 58.200 -0.048 0.000 1.052 128 S CB 0.385 63.560 63.200 -0.043 0.000 0.884 128 S HN 0.467 nan 8.310 nan 0.000 0.506 129 E N 4.348 124.562 120.200 0.024 0.000 2.347 129 E HA 0.057 4.485 4.350 0.131 0.000 0.196 129 E C 1.625 178.250 176.600 0.042 0.000 1.008 129 E CA 1.279 57.711 56.400 0.052 0.000 0.852 129 E CB -0.573 29.166 29.700 0.065 0.000 0.783 129 E HN 0.564 nan 8.360 nan 0.000 0.505 130 A N 0.993 123.825 122.820 0.021 0.000 1.929 130 A HA -0.139 4.259 4.320 0.131 0.000 0.216 130 A C 2.231 179.838 177.584 0.038 0.000 1.176 130 A CA 1.337 53.385 52.037 0.018 0.000 0.628 130 A CB -0.499 18.491 19.000 -0.017 0.000 0.816 130 A HN 0.369 nan 8.150 nan 0.000 0.444 131 E N 0.098 120.309 120.200 0.017 0.000 2.046 131 E HA -0.138 4.291 4.350 0.131 0.000 0.190 131 E C 1.892 178.526 176.600 0.056 0.000 0.982 131 E CA 1.134 57.552 56.400 0.031 0.000 0.800 131 E CB -0.225 29.462 29.700 -0.022 0.000 0.756 131 E HN 0.630 nan 8.360 nan 0.000 0.449 132 I N 1.493 122.086 120.570 0.038 0.000 2.151 132 I HA -0.309 3.939 4.170 0.131 0.000 0.243 132 I C 2.732 178.892 176.117 0.072 0.000 1.080 132 I CA 1.618 62.954 61.300 0.059 0.000 1.339 132 I CB -0.506 37.547 38.000 0.089 0.000 1.039 132 I HN 0.207 nan 8.210 nan 0.000 0.409 133 S N -0.843 114.906 115.700 0.081 0.000 2.423 133 S HA -0.231 4.318 4.470 0.131 0.000 0.231 133 S C 1.999 176.656 174.600 0.095 0.000 1.014 133 S CA 0.987 59.235 58.200 0.080 0.000 0.965 133 S CB -0.608 62.639 63.200 0.078 0.000 0.785 133 S HN 0.536 nan 8.310 nan 0.000 0.495 134 H N 1.449 120.525 119.070 0.010 0.000 2.486 134 H HA 0.071 4.706 4.556 0.131 0.000 0.287 134 H C 1.721 177.051 175.328 0.003 0.000 1.010 134 H CA 1.746 57.797 56.048 0.005 0.000 1.324 134 H CB 0.366 30.127 29.762 -0.001 0.000 1.446 134 H HN 0.683 nan 8.280 nan 0.000 0.537 135 T N -2.643 111.932 114.554 0.035 0.000 3.004 135 T HA 0.111 4.540 4.350 0.131 0.000 0.266 135 T C 0.439 175.137 174.700 -0.003 0.000 0.986 135 T CA 0.124 62.218 62.100 -0.011 0.000 0.902 135 T CB 0.481 69.371 68.868 0.038 0.000 1.118 135 T HN 0.122 nan 8.240 nan 0.000 0.522 136 Q N 0.477 120.289 119.800 0.019 0.000 2.494 136 Q HA -0.134 4.285 4.340 0.131 0.000 0.266 136 Q C -0.559 175.467 176.000 0.042 0.000 1.053 136 Q CA 1.127 56.951 55.803 0.035 0.000 1.029 136 Q CB -2.050 26.703 28.738 0.024 0.000 1.423 136 Q HN 0.681 nan 8.270 nan 0.000 0.516 137 K N -0.857 119.561 120.400 0.029 0.000 2.443 137 K HA 0.904 5.302 4.320 0.131 0.000 0.251 137 K C -1.006 175.583 176.600 -0.019 0.000 0.972 137 K CA -0.521 55.773 56.287 0.011 0.000 0.833 137 K CB 2.211 34.703 32.500 -0.012 0.000 1.317 137 K HN 0.059 nan 8.250 nan 0.000 0.441 138 A N 0.967 123.748 122.820 -0.065 0.000 2.398 138 A HA 0.566 4.965 4.320 0.131 0.000 0.301 138 A C -1.116 176.313 177.584 -0.259 0.000 1.041 138 A CA -0.629 51.292 52.037 -0.193 0.000 0.711 138 A CB 1.512 20.341 19.000 -0.285 0.000 1.240 138 A HN 0.502 nan 8.150 nan 0.000 0.420 139 T N 3.190 117.574 114.554 -0.284 0.000 2.772 139 T HA 0.520 4.949 4.350 0.131 0.000 0.288 139 T C -0.496 174.010 174.700 -0.323 0.000 0.994 139 T CA -0.191 61.745 62.100 -0.272 0.000 0.951 139 T CB 0.395 69.162 68.868 -0.169 0.000 0.933 139 T HN 0.382 nan 8.240 nan 0.000 0.447 140 L N 3.621 124.611 121.223 -0.388 0.000 2.334 140 L HA 0.586 5.004 4.340 0.131 0.000 0.277 140 L C -0.046 176.798 176.870 -0.044 0.000 1.075 140 L CA -0.414 54.248 54.840 -0.298 0.000 0.804 140 L CB 1.201 43.018 42.059 -0.403 0.000 1.174 140 L HN 0.360 nan 8.230 nan 0.000 0.438 141 V N 1.552 121.564 119.914 0.163 0.000 2.495 141 V HA 0.413 4.612 4.120 0.131 0.000 0.298 141 V C -0.578 175.782 176.094 0.443 0.000 1.031 141 V CA -0.679 61.794 62.300 0.288 0.000 0.871 141 V CB 1.896 33.809 31.823 0.151 0.000 0.988 141 V HN 0.896 nan 8.190 nan 0.000 0.432 142 c N 6.883 125.739 118.600 0.427 0.000 2.322 142 c HA 0.822 5.471 4.570 0.131 0.000 0.324 142 c C -0.709 173.486 174.090 0.175 0.000 1.284 142 c CA -0.524 55.922 56.329 0.196 0.000 1.606 142 c CB 0.407 42.795 42.510 -0.204 0.000 2.251 142 c HN 0.816 nan 8.230 nan 0.000 0.502 143 L N 6.335 127.681 121.223 0.204 0.000 2.372 143 L HA 0.770 5.188 4.340 0.131 0.000 0.274 143 L C -0.048 176.910 176.870 0.146 0.000 0.988 143 L CA -0.053 54.902 54.840 0.191 0.000 0.833 143 L CB 1.332 43.547 42.059 0.261 0.000 1.236 143 L HN 0.863 nan 8.230 nan 0.000 0.410 144 A N 3.197 126.099 122.820 0.136 0.000 2.276 144 A HA 0.826 5.224 4.320 0.131 0.000 0.316 144 A C -0.147 177.603 177.584 0.277 0.000 1.229 144 A CA 0.062 52.187 52.037 0.147 0.000 0.851 144 A CB 0.598 19.633 19.000 0.059 0.000 1.165 144 A HN 0.766 nan 8.150 nan 0.000 0.513 145 T N -1.368 113.328 114.554 0.238 0.000 2.906 145 T HA 0.644 5.072 4.350 0.131 0.000 0.295 145 T C 0.705 175.501 174.700 0.161 0.000 1.075 145 T CA 0.047 62.261 62.100 0.191 0.000 1.005 145 T CB 1.332 70.257 68.868 0.094 0.000 1.136 145 T HN 2.352 nan 8.240 nan 0.000 0.498 146 G N 1.248 110.063 108.800 0.025 0.000 2.225 146 G HA2 -0.190 3.849 3.960 0.131 0.000 0.267 146 G HA3 -0.190 3.849 3.960 0.131 0.000 0.267 146 G C -0.141 174.787 174.900 0.048 0.000 1.024 146 G CA 0.488 45.554 45.100 -0.057 0.000 0.784 146 G HN 1.360 nan 8.290 nan 0.000 0.507 147 F N -1.311 118.700 119.950 0.101 0.000 2.397 147 F HA 0.841 5.446 4.527 0.131 0.000 0.331 147 F C -0.226 175.832 175.800 0.430 0.000 1.090 147 F CA -2.581 55.505 58.000 0.144 0.000 1.065 147 F CB 1.148 40.152 39.000 0.006 0.000 1.184 147 F HN 0.161 nan 8.300 nan 0.000 0.499 148 Y N 3.711 124.318 120.300 0.513 0.000 2.436 148 Y HA 0.451 5.080 4.550 0.133 0.000 0.327 148 Y C -2.905 173.352 175.900 0.596 0.000 1.138 148 Y CA -2.300 56.107 58.100 0.511 0.000 1.042 148 Y CB 2.298 40.989 38.460 0.386 0.000 1.302 148 Y HN 0.541 nan 8.280 nan 0.000 0.439 149 P HA 0.083 nan 4.420 nan 0.000 0.289 149 P C -0.581 176.604 177.300 -0.191 0.000 1.299 149 P CA -0.036 62.579 63.100 -0.809 0.000 0.766 149 P CB 0.925 32.091 31.700 -0.889 0.000 1.226 150 D N -0.826 119.297 120.400 -0.462 0.000 2.885 150 D HA 0.014 4.732 4.640 0.131 0.000 0.234 150 D C -0.582 175.599 176.300 -0.199 0.000 1.129 150 D CA 0.073 53.890 54.000 -0.305 0.000 0.991 150 D CB -1.672 38.679 40.800 -0.748 0.000 1.137 150 D HN 0.284 nan 8.370 nan 0.000 0.459 151 H N -0.206 118.906 119.070 0.070 0.000 2.486 151 H HA 0.389 5.023 4.556 0.131 0.000 0.239 151 H C -0.149 175.024 175.328 -0.258 0.000 1.480 151 H CA -0.935 55.015 56.048 -0.163 0.000 1.324 151 H CB 0.527 30.138 29.762 -0.252 0.000 1.486 151 H HN 0.033 nan 8.280 nan 0.000 0.544 152 V N -0.706 119.146 119.914 -0.103 0.000 3.102 152 V HA 0.614 4.813 4.120 0.131 0.000 0.312 152 V C -0.469 175.589 176.094 -0.060 0.000 1.135 152 V CA -1.048 61.160 62.300 -0.153 0.000 1.022 152 V CB 2.962 34.550 31.823 -0.391 0.000 1.056 152 V HN 0.506 nan 8.190 nan 0.000 0.436 153 E N 2.113 122.284 120.200 -0.048 0.000 2.302 153 E HA 0.485 4.914 4.350 0.131 0.000 0.263 153 E C -1.508 175.082 176.600 -0.017 0.000 0.897 153 E CA -0.408 56.011 56.400 0.032 0.000 0.809 153 E CB 2.676 32.450 29.700 0.123 0.000 1.270 153 E HN 0.792 nan 8.360 nan 0.000 0.410 154 L N 2.791 124.002 121.223 -0.020 0.000 2.309 154 L HA 0.622 5.040 4.340 0.131 0.000 0.282 154 L C -0.768 176.068 176.870 -0.056 0.000 1.036 154 L CA -0.152 54.646 54.840 -0.070 0.000 0.806 154 L CB 1.035 43.038 42.059 -0.094 0.000 1.220 154 L HN 0.644 nan 8.230 nan 0.000 0.429 155 S N 1.909 117.551 115.700 -0.098 0.000 2.556 155 S HA 0.581 5.130 4.470 0.131 0.000 0.271 155 S C -1.615 172.871 174.600 -0.190 0.000 1.135 155 S CA -0.857 57.279 58.200 -0.106 0.000 0.858 155 S CB 0.974 64.161 63.200 -0.021 0.000 1.114 155 S HN 0.594 nan 8.310 nan 0.000 0.468 156 W N 0.419 121.591 121.300 -0.214 0.000 2.551 156 W HA 0.717 5.454 4.660 0.129 0.000 0.330 156 W C -1.337 174.941 176.519 -0.401 0.000 1.063 156 W CA -0.152 57.108 57.345 -0.142 0.000 1.222 156 W CB 1.335 30.722 29.460 -0.121 0.000 1.349 156 W HN 0.691 nan 8.180 nan 0.000 0.536 157 W N 2.540 123.943 121.300 0.172 0.000 2.830 157 W HA 0.577 5.316 4.660 0.131 0.000 0.335 157 W C -1.388 175.128 176.519 -0.005 0.000 1.043 157 W CA -0.887 56.484 57.345 0.044 0.000 1.239 157 W CB 1.270 30.727 29.460 -0.006 0.000 1.378 157 W HN -0.165 nan 8.180 nan 0.000 0.456 158 V N 4.693 124.677 119.914 0.116 0.000 2.378 158 V HA 0.263 4.462 4.120 0.131 0.000 0.288 158 V C 0.018 176.108 176.094 -0.006 0.000 1.016 158 V CA -1.113 61.153 62.300 -0.056 0.000 0.840 158 V CB 1.279 33.041 31.823 -0.103 0.000 0.994 158 V HN 0.715 nan 8.190 nan 0.000 0.431 159 N N 4.109 122.780 118.700 -0.048 0.000 2.735 159 N HA -0.218 4.600 4.740 0.131 0.000 0.248 159 N C 1.179 176.753 175.510 0.105 0.000 1.083 159 N CA 1.571 54.638 53.050 0.027 0.000 0.703 159 N CB -1.145 37.352 38.487 0.017 0.000 1.005 159 N HN 1.526 nan 8.380 nan 0.000 0.550 160 G N -0.973 107.932 108.800 0.175 0.000 2.199 160 G HA2 -0.351 3.687 3.960 0.131 0.000 0.254 160 G HA3 -0.351 3.687 3.960 0.131 0.000 0.254 160 G C -0.117 175.014 174.900 0.386 0.000 0.982 160 G CA 0.783 46.022 45.100 0.231 0.000 0.632 160 G HN 0.769 nan 8.290 nan 0.000 0.529 161 K N 0.648 121.226 120.400 0.297 0.000 2.274 161 K HA 0.676 5.075 4.320 0.131 0.000 0.262 161 K C -0.208 176.363 176.600 -0.050 0.000 0.961 161 K CA -0.886 55.516 56.287 0.191 0.000 0.833 161 K CB 2.432 34.984 32.500 0.087 0.000 1.102 161 K HN 0.208 nan 8.250 nan 0.000 0.436 162 E N 2.967 122.871 120.200 -0.494 0.000 2.415 162 E HA 0.014 4.443 4.350 0.131 0.000 0.263 162 E C -0.333 175.942 176.600 -0.543 0.000 0.995 162 E CA -0.548 55.222 56.400 -1.049 0.000 0.915 162 E CB 0.728 29.602 29.700 -1.376 0.000 0.951 162 E HN 0.514 nan 8.360 nan 0.000 0.449 163 V N 2.355 121.960 119.914 -0.515 0.000 2.667 163 V HA 0.413 4.611 4.120 0.131 0.000 0.308 163 V C -0.377 175.408 176.094 -0.515 0.000 1.048 163 V CA -0.426 61.666 62.300 -0.348 0.000 0.928 163 V CB 1.662 33.364 31.823 -0.202 0.000 1.004 163 V HN 0.849 nan 8.190 nan 0.000 0.444 164 H N 0.809 119.820 119.070 -0.098 0.000 3.457 164 H HA 0.359 4.996 4.556 0.136 0.000 0.255 164 H C 1.148 176.433 175.328 -0.073 0.000 1.082 164 H CA 0.622 56.630 56.048 -0.067 0.000 1.189 164 H CB 0.829 30.556 29.762 -0.058 0.000 1.511 164 H HN 0.723 nan 8.280 nan 0.000 0.527 165 S N 0.497 116.195 115.700 -0.004 0.000 2.505 165 S HA 0.382 4.931 4.470 0.131 0.000 0.276 165 S C 1.220 175.757 174.600 -0.106 0.000 1.274 165 S CA 0.494 58.665 58.200 -0.048 0.000 1.053 165 S CB 0.048 63.208 63.200 -0.066 0.000 0.919 165 S HN 0.784 nan 8.310 nan 0.000 0.490 166 G N 2.921 111.665 108.800 -0.093 0.000 2.198 166 G HA2 -0.174 3.864 3.960 0.131 0.000 0.257 166 G HA3 -0.174 3.864 3.960 0.131 0.000 0.257 166 G C -0.191 174.612 174.900 -0.162 0.000 1.042 166 G CA 0.236 45.260 45.100 -0.127 0.000 0.791 166 G HN 1.011 nan 8.290 nan 0.000 0.502 167 V N -0.191 119.659 119.914 -0.107 0.000 2.709 167 V HA 0.756 4.955 4.120 0.131 0.000 0.308 167 V C 0.400 176.499 176.094 0.009 0.000 1.062 167 V CA -0.314 61.932 62.300 -0.089 0.000 0.901 167 V CB 2.206 33.988 31.823 -0.068 0.000 1.003 167 V HN 1.294 nan 8.190 nan 0.000 0.425 168 C N 1.395 120.723 119.300 0.046 0.000 2.701 168 C HA 0.871 5.410 4.460 0.131 0.000 0.336 168 C C -0.262 174.799 174.990 0.119 0.000 1.123 168 C CA -0.374 58.687 59.018 0.072 0.000 1.326 168 C CB 0.761 28.525 27.740 0.040 0.000 1.833 168 C HN 0.798 nan 8.230 nan 0.000 0.473 169 T N 2.432 117.060 114.554 0.123 0.000 2.885 169 T HA 0.456 4.884 4.350 0.131 0.000 0.285 169 T C -0.625 174.135 174.700 0.100 0.000 1.019 169 T CA -0.126 62.053 62.100 0.132 0.000 1.010 169 T CB 1.214 70.161 68.868 0.131 0.000 1.022 169 T HN 0.772 nan 8.240 nan 0.000 0.466 170 D N 3.437 123.896 120.400 0.099 0.000 2.493 170 D HA 0.070 4.788 4.640 0.131 0.000 0.240 170 D C -1.316 175.035 176.300 0.086 0.000 1.142 170 D CA -1.282 52.771 54.000 0.088 0.000 0.872 170 D CB 1.035 41.893 40.800 0.097 0.000 1.173 170 D HN 0.222 nan 8.370 nan 0.000 0.467 171 P HA -0.125 nan 4.420 nan 0.000 0.218 171 P C -0.008 177.337 177.300 0.075 0.000 1.148 171 P CA 1.249 64.389 63.100 0.068 0.000 0.822 171 P CB 0.256 31.988 31.700 0.053 0.000 0.784 172 Q N -1.697 118.151 119.800 0.081 0.000 2.377 172 Q HA 0.530 4.949 4.340 0.131 0.000 0.279 172 Q C -3.136 172.931 176.000 0.111 0.000 1.049 172 Q CA -2.361 53.494 55.803 0.086 0.000 0.825 172 Q CB 1.766 30.549 28.738 0.075 0.000 1.401 172 Q HN -0.147 nan 8.270 nan 0.000 0.404 173 P HA 0.226 nan 4.420 nan 0.000 0.277 173 P C -0.866 176.571 177.300 0.228 0.000 1.240 173 P CA -0.566 62.652 63.100 0.196 0.000 0.798 173 P CB 0.703 32.547 31.700 0.241 0.000 0.979 174 L N -0.522 120.817 121.223 0.192 0.000 2.343 174 L HA 0.577 4.996 4.340 0.131 0.000 0.275 174 L C 0.061 176.982 176.870 0.084 0.000 1.056 174 L CA -0.610 54.311 54.840 0.136 0.000 0.804 174 L CB 0.299 42.400 42.059 0.069 0.000 1.203 174 L HN 0.167 nan 8.230 nan 0.000 0.440 175 K N 1.965 122.360 120.400 -0.009 0.000 2.322 175 K HA 0.151 4.550 4.320 0.131 0.000 0.283 175 K C 0.398 176.900 176.600 -0.163 0.000 1.042 175 K CA 0.023 56.182 56.287 -0.212 0.000 0.958 175 K CB 1.032 33.412 32.500 -0.200 0.000 0.984 175 K HN 0.710 nan 8.250 nan 0.000 0.473 176 E N 1.865 121.935 120.200 -0.217 0.000 2.358 176 E HA -0.129 4.300 4.350 0.131 0.000 0.195 176 E C -0.175 176.341 176.600 -0.139 0.000 1.010 176 E CA 0.824 57.132 56.400 -0.153 0.000 0.856 176 E CB 0.282 29.882 29.700 -0.166 0.000 0.795 176 E HN 0.443 nan 8.360 nan 0.000 0.504 177 Q N -0.206 119.495 119.800 -0.166 0.000 3.090 177 Q HA 0.140 4.559 4.340 0.131 0.000 0.241 177 Q C -2.238 173.691 176.000 -0.117 0.000 0.958 177 Q CA -1.598 54.127 55.803 -0.131 0.000 0.715 177 Q CB 1.577 30.231 28.738 -0.141 0.000 1.298 177 Q HN -0.043 nan 8.270 nan 0.000 0.468 178 P HA -0.300 nan 4.420 nan 0.000 0.217 178 P C 1.027 178.299 177.300 -0.046 0.000 1.158 178 P CA 1.833 64.899 63.100 -0.058 0.000 0.887 178 P CB 0.304 31.981 31.700 -0.038 0.000 0.792 179 A N -1.666 121.127 122.820 -0.045 0.000 2.119 179 A HA -0.025 4.374 4.320 0.131 0.000 0.217 179 A C 0.901 178.464 177.584 -0.035 0.000 1.153 179 A CA 0.832 52.850 52.037 -0.032 0.000 0.692 179 A CB -0.748 18.235 19.000 -0.029 0.000 0.799 179 A HN 0.063 nan 8.150 nan 0.000 0.458 180 L N 0.235 121.423 121.223 -0.058 0.000 2.307 180 L HA 0.233 4.651 4.340 0.131 0.000 0.282 180 L C 1.100 177.941 176.870 -0.050 0.000 1.051 180 L CA 0.039 54.842 54.840 -0.062 0.000 0.804 180 L CB 0.575 42.576 42.059 -0.097 0.000 1.197 180 L HN 0.491 nan 8.230 nan 0.000 0.431 181 N N 0.815 119.507 118.700 -0.013 0.000 2.463 181 N HA -0.127 4.692 4.740 0.131 0.000 0.181 181 N C 0.620 176.165 175.510 0.059 0.000 1.078 181 N CA 0.179 53.255 53.050 0.043 0.000 0.902 181 N CB 0.496 39.023 38.487 0.066 0.000 0.970 181 N HN 0.643 nan 8.380 nan 0.000 0.451 182 D N -0.039 120.321 120.400 -0.067 0.000 2.368 182 D HA 0.045 4.763 4.640 0.131 0.000 0.218 182 D C -0.213 175.817 176.300 -0.450 0.000 1.112 182 D CA -0.088 53.747 54.000 -0.275 0.000 0.834 182 D CB 0.034 40.694 40.800 -0.233 0.000 0.953 182 D HN -0.002 nan 8.370 nan 0.000 0.505 183 S N 0.150 115.686 115.700 -0.274 0.000 2.558 183 S HA 0.098 4.647 4.470 0.131 0.000 0.288 183 S C 0.509 174.843 174.600 -0.443 0.000 1.318 183 S CA -0.289 57.705 58.200 -0.344 0.000 1.056 183 S CB 0.462 63.457 63.200 -0.342 0.000 0.853 183 S HN 0.170 nan 8.310 nan 0.000 0.505 184 R N 1.921 122.204 120.500 -0.361 0.000 2.615 184 R HA 0.360 4.779 4.340 0.131 0.000 0.270 184 R C -0.854 175.118 176.300 -0.547 0.000 1.081 184 R CA -0.146 55.792 56.100 -0.270 0.000 1.154 184 R CB 0.447 30.619 30.300 -0.213 0.000 1.063 184 R HN 0.619 nan 8.270 nan 0.000 0.519 185 Y N -0.652 119.346 120.300 -0.503 0.000 2.602 185 Y HA 0.649 5.279 4.550 0.133 0.000 0.330 185 Y C 0.083 175.570 175.900 -0.689 0.000 1.114 185 Y CA -0.954 56.733 58.100 -0.688 0.000 1.182 185 Y CB 1.926 39.775 38.460 -1.018 0.000 1.305 185 Y HN 0.588 nan 8.280 nan 0.000 0.502 186 A N 1.499 124.261 122.820 -0.096 0.000 2.414 186 A HA 0.813 5.212 4.320 0.131 0.000 0.306 186 A C -2.207 175.543 177.584 0.276 0.000 1.054 186 A CA -0.609 51.503 52.037 0.125 0.000 0.724 186 A CB 1.585 20.624 19.000 0.064 0.000 1.267 186 A HN 0.616 nan 8.150 nan 0.000 0.418 187 L N 1.550 122.986 121.223 0.356 0.000 2.445 187 L HA 0.804 5.223 4.340 0.131 0.000 0.262 187 L C -0.202 176.774 176.870 0.178 0.000 0.974 187 L CA 0.232 55.236 54.840 0.273 0.000 0.822 187 L CB 2.350 44.597 42.059 0.314 0.000 1.339 187 L HN 1.060 nan 8.230 nan 0.000 0.409 188 S N 1.986 117.769 115.700 0.138 0.000 2.599 188 S HA 0.949 5.497 4.470 0.131 0.000 0.287 188 S C -0.815 173.870 174.600 0.142 0.000 1.105 188 S CA -0.598 57.678 58.200 0.127 0.000 0.899 188 S CB 1.848 65.111 63.200 0.105 0.000 1.100 188 S HN 0.821 nan 8.310 nan 0.000 0.482 189 S N -0.102 115.718 115.700 0.200 0.000 2.556 189 S HA 0.783 5.332 4.470 0.131 0.000 0.271 189 S C -1.764 173.073 174.600 0.394 0.000 1.135 189 S CA -0.814 57.567 58.200 0.301 0.000 0.858 189 S CB 1.187 64.609 63.200 0.370 0.000 1.114 189 S HN 0.745 nan 8.310 nan 0.000 0.468 190 R N 1.284 121.944 120.500 0.267 0.000 2.670 190 R HA 0.761 5.180 4.340 0.131 0.000 0.289 190 R C -1.472 174.695 176.300 -0.221 0.000 0.965 190 R CA -0.664 55.472 56.100 0.059 0.000 0.899 190 R CB 1.380 31.672 30.300 -0.014 0.000 1.173 190 R HN 0.447 nan 8.270 nan 0.000 0.456 191 L N 1.239 122.125 121.223 -0.561 0.000 2.404 191 L HA 0.557 4.976 4.340 0.131 0.000 0.272 191 L C -1.084 175.485 176.870 -0.502 0.000 0.980 191 L CA -0.329 54.008 54.840 -0.838 0.000 0.836 191 L CB 1.420 42.444 42.059 -1.724 0.000 1.238 191 L HN 0.593 nan 8.230 nan 0.000 0.408 192 R N 4.170 124.473 120.500 -0.329 0.000 2.445 192 R HA 0.886 5.304 4.340 0.131 0.000 0.308 192 R C -1.232 174.960 176.300 -0.181 0.000 0.961 192 R CA -0.533 55.431 56.100 -0.227 0.000 0.862 192 R CB 1.676 31.881 30.300 -0.159 0.000 1.144 192 R HN 0.616 nan 8.270 nan 0.000 0.447 193 V N 0.159 120.000 119.914 -0.122 0.000 3.167 193 V HA 0.626 4.825 4.120 0.131 0.000 0.310 193 V C -0.235 175.873 176.094 0.023 0.000 1.207 193 V CA -1.008 61.253 62.300 -0.065 0.000 1.059 193 V CB 1.737 33.570 31.823 0.016 0.000 1.079 193 V HN 0.897 nan 8.190 nan 0.000 0.446 194 S N 0.932 116.673 115.700 0.068 0.000 2.572 194 S HA 0.518 5.066 4.470 0.131 0.000 0.279 194 S C 1.341 176.066 174.600 0.207 0.000 1.341 194 S CA 0.111 58.380 58.200 0.115 0.000 1.043 194 S CB 1.092 64.366 63.200 0.122 0.000 0.887 194 S HN 2.012 nan 8.310 nan 0.000 0.516 195 A N 2.327 125.248 122.820 0.168 0.000 1.978 195 A HA -0.073 4.326 4.320 0.131 0.000 0.220 195 A C 2.393 180.131 177.584 0.257 0.000 1.170 195 A CA 1.984 54.153 52.037 0.219 0.000 0.636 195 A CB -1.867 17.224 19.000 0.152 0.000 0.810 195 A HN 1.135 nan 8.150 nan 0.000 0.448 196 T N -3.561 111.116 114.554 0.206 0.000 2.867 196 T HA -0.114 4.314 4.350 0.131 0.000 0.268 196 T C 1.702 176.528 174.700 0.209 0.000 1.057 196 T CA 1.323 63.526 62.100 0.171 0.000 1.136 196 T CB -0.495 68.452 68.868 0.131 0.000 0.874 196 T HN 0.329 nan 8.240 nan 0.000 0.466 197 F N 0.608 120.653 119.950 0.157 0.000 2.146 197 F HA 0.104 4.710 4.527 0.132 0.000 0.298 197 F C 2.315 178.298 175.800 0.305 0.000 1.096 197 F CA 0.937 59.051 58.000 0.191 0.000 1.275 197 F CB -0.233 38.883 39.000 0.194 0.000 1.008 197 F HN 0.267 nan 8.300 nan 0.000 0.480 198 W N 1.286 122.815 121.300 0.381 0.000 2.388 198 W HA -0.174 4.565 4.660 0.131 0.000 0.294 198 W C 1.578 178.193 176.519 0.159 0.000 1.212 198 W CA 1.339 58.842 57.345 0.263 0.000 1.271 198 W CB -0.425 29.085 29.460 0.082 0.000 1.126 198 W HN 0.142 nan 8.180 nan 0.000 0.535 199 Q N -0.005 119.770 119.800 -0.042 0.000 2.436 199 Q HA -0.122 4.297 4.340 0.131 0.000 0.209 199 Q C 0.146 176.047 176.000 -0.164 0.000 0.965 199 Q CA 0.546 56.251 55.803 -0.163 0.000 0.910 199 Q CB -0.266 28.477 28.738 0.009 0.000 0.980 199 Q HN -0.010 nan 8.270 nan 0.000 0.491 200 D N 1.126 121.441 120.400 -0.141 0.000 2.352 200 D HA 0.023 4.742 4.640 0.131 0.000 0.245 200 D C -1.638 174.588 176.300 -0.123 0.000 1.224 200 D CA -2.323 51.596 54.000 -0.136 0.000 0.879 200 D CB 1.220 41.904 40.800 -0.194 0.000 1.057 200 D HN -0.044 nan 8.370 nan 0.000 0.491 201 P HA -0.169 nan 4.420 nan 0.000 0.221 201 P C 0.883 178.257 177.300 0.123 0.000 1.145 201 P CA 0.778 63.864 63.100 -0.022 0.000 0.795 201 P CB 0.128 31.795 31.700 -0.054 0.000 0.775 202 R N -1.527 119.025 120.500 0.086 0.000 2.310 202 R HA 0.130 4.549 4.340 0.131 0.000 0.202 202 R C 0.108 176.537 176.300 0.216 0.000 0.933 202 R CA 0.062 56.280 56.100 0.196 0.000 1.054 202 R CB -1.222 29.123 30.300 0.075 0.000 0.985 202 R HN 0.117 nan 8.270 nan 0.000 0.489 203 N N 2.245 120.972 118.700 0.045 0.000 2.458 203 N HA 0.018 4.837 4.740 0.131 0.000 0.270 203 N C -0.965 174.394 175.510 -0.251 0.000 1.102 203 N CA 0.043 52.969 53.050 -0.206 0.000 0.967 203 N CB 0.714 38.931 38.487 -0.450 0.000 1.078 203 N HN 0.247 nan 8.380 nan 0.000 0.471 204 H N 3.030 121.680 119.070 -0.700 0.000 2.481 204 H HA 0.322 4.957 4.556 0.131 0.000 0.333 204 H C -1.003 173.931 175.328 -0.657 0.000 1.066 204 H CA -0.493 54.959 56.048 -0.993 0.000 1.209 204 H CB 0.555 29.525 29.762 -1.320 0.000 1.445 204 H HN 0.323 nan 8.280 nan 0.000 0.488 205 F N 3.812 123.405 119.950 -0.595 0.000 2.480 205 F HA 0.478 5.083 4.527 0.130 0.000 0.329 205 F C 0.329 175.919 175.800 -0.350 0.000 1.091 205 F CA -0.835 57.031 58.000 -0.223 0.000 0.972 205 F CB 1.770 40.837 39.000 0.112 0.000 1.150 205 F HN 0.379 nan 8.300 nan 0.000 0.467 206 R N 2.001 122.558 120.500 0.095 0.000 2.548 206 R HA 0.609 5.028 4.340 0.131 0.000 0.280 206 R C -2.065 174.307 176.300 0.119 0.000 1.061 206 R CA -0.462 55.657 56.100 0.032 0.000 0.915 206 R CB 1.698 31.948 30.300 -0.083 0.000 1.210 206 R HN 0.894 nan 8.270 nan 0.000 0.442 207 c N 5.089 123.613 118.600 -0.127 0.000 2.351 207 c HA 0.584 5.232 4.570 0.131 0.000 0.326 207 c C -0.831 173.116 174.090 -0.239 0.000 1.272 207 c CA -0.195 55.855 56.329 -0.464 0.000 1.650 207 c CB 1.060 43.025 42.510 -0.908 0.000 2.257 207 c HN 0.943 nan 8.230 nan 0.000 0.505 208 Q N 4.258 123.959 119.800 -0.164 0.000 2.397 208 Q HA 0.833 5.251 4.340 0.131 0.000 0.275 208 Q C -1.948 173.982 176.000 -0.116 0.000 1.090 208 Q CA -0.814 54.925 55.803 -0.106 0.000 0.809 208 Q CB 2.008 30.710 28.738 -0.059 0.000 1.362 208 Q HN 0.474 nan 8.270 nan 0.000 0.431 209 V N 1.885 121.724 119.914 -0.125 0.000 2.483 209 V HA 0.278 4.476 4.120 0.131 0.000 0.297 209 V C -0.784 175.228 176.094 -0.137 0.000 1.027 209 V CA -0.648 61.568 62.300 -0.141 0.000 0.855 209 V CB 1.583 33.292 31.823 -0.191 0.000 0.995 209 V HN 0.861 nan 8.190 nan 0.000 0.424 210 Q N 4.156 123.869 119.800 -0.146 0.000 2.349 210 Q HA 0.431 4.850 4.340 0.131 0.000 0.254 210 Q C -1.471 174.338 176.000 -0.318 0.000 0.980 210 Q CA -0.456 55.202 55.803 -0.242 0.000 0.924 210 Q CB 0.909 29.501 28.738 -0.244 0.000 1.209 210 Q HN 0.663 nan 8.270 nan 0.000 0.445 211 F N 4.829 124.505 119.950 -0.456 0.000 2.427 211 F HA 0.372 4.978 4.527 0.132 0.000 0.346 211 F C -1.665 173.871 175.800 -0.441 0.000 1.120 211 F CA -0.754 57.020 58.000 -0.377 0.000 1.033 211 F CB 0.705 39.565 39.000 -0.233 0.000 1.126 211 F HN 0.468 nan 8.300 nan 0.000 0.462 212 Y N 5.601 125.339 120.300 -0.936 0.000 2.404 212 Y HA 0.551 5.181 4.550 0.133 0.000 0.344 212 Y C 0.679 175.977 175.900 -1.002 0.000 0.970 212 Y CA -0.030 57.609 58.100 -0.769 0.000 1.180 212 Y CB 1.104 39.190 38.460 -0.622 0.000 1.138 212 Y HN 0.777 nan 8.280 nan 0.000 0.510 213 G N 2.297 110.746 108.800 -0.585 0.000 3.356 213 G HA2 0.484 4.523 3.960 0.131 0.000 0.178 213 G HA3 0.484 4.523 3.960 0.131 0.000 0.178 213 G C -0.505 174.340 174.900 -0.090 0.000 1.130 213 G CA -0.932 43.970 45.100 -0.331 0.000 0.800 213 G HN 0.402 nan 8.290 nan 0.000 0.669 214 L N 0.581 121.784 121.223 -0.035 0.000 2.476 214 L HA 0.457 4.876 4.340 0.131 0.000 0.255 214 L C 0.939 177.789 176.870 -0.034 0.000 1.218 214 L CA -0.271 54.555 54.840 -0.024 0.000 0.819 214 L CB 1.197 43.227 42.059 -0.049 0.000 1.119 214 L HN 0.455 nan 8.230 nan 0.000 0.485 215 S N -0.935 114.756 115.700 -0.015 0.000 2.722 215 S HA 0.184 4.732 4.470 0.131 0.000 0.292 215 S C 0.694 175.286 174.600 -0.013 0.000 1.135 215 S CA -0.633 57.559 58.200 -0.013 0.000 1.003 215 S CB 1.178 64.377 63.200 -0.001 0.000 1.067 215 S HN 0.587 nan 8.310 nan 0.000 0.546 216 E N 1.407 121.600 120.200 -0.011 0.000 2.482 216 E HA 0.014 4.443 4.350 0.131 0.000 0.196 216 E C 0.330 176.935 176.600 0.009 0.000 1.047 216 E CA 0.428 56.824 56.400 -0.007 0.000 0.869 216 E CB -0.255 29.440 29.700 -0.008 0.000 0.836 216 E HN 0.465 nan 8.360 nan 0.000 0.520 217 N N 1.199 119.906 118.700 0.012 0.000 2.270 217 N HA 0.008 4.827 4.740 0.131 0.000 0.198 217 N C -0.404 175.126 175.510 0.034 0.000 1.117 217 N CA 0.193 53.255 53.050 0.020 0.000 0.845 217 N CB 0.391 38.885 38.487 0.012 0.000 0.980 217 N HN 0.047 nan 8.380 nan 0.000 0.486 218 D N 0.648 121.075 120.400 0.046 0.000 2.229 218 D HA 0.220 4.938 4.640 0.131 0.000 0.249 218 D C 0.266 176.636 176.300 0.116 0.000 1.027 218 D CA -0.269 53.776 54.000 0.076 0.000 0.923 218 D CB 1.005 41.855 40.800 0.084 0.000 1.174 218 D HN -0.051 nan 8.370 nan 0.000 0.443 219 E N 0.541 120.818 120.200 0.129 0.000 2.373 219 E HA 0.355 4.784 4.350 0.131 0.000 0.263 219 E C -0.707 176.062 176.600 0.281 0.000 1.073 219 E CA -0.311 56.178 56.400 0.147 0.000 0.894 219 E CB 1.002 30.751 29.700 0.082 0.000 1.008 219 E HN 0.326 nan 8.360 nan 0.000 0.420 220 W N 2.669 123.971 121.300 0.003 0.000 3.261 220 W HA 0.130 4.869 4.660 0.132 0.000 0.321 220 W C -1.121 175.398 176.519 -0.000 0.000 1.076 220 W CA -0.540 56.804 57.345 -0.000 0.000 1.261 220 W CB 1.336 30.797 29.460 0.001 0.000 1.166 220 W HN 0.539 nan 8.180 nan 0.000 0.395 221 T N 1.827 116.151 114.554 -0.384 0.000 3.368 221 T HA 0.507 4.936 4.350 0.131 0.000 0.321 221 T C -0.367 174.105 174.700 -0.381 0.000 1.830 221 T CA -0.157 61.784 62.100 -0.264 0.000 1.494 221 T CB 0.868 69.638 68.868 -0.164 0.000 1.045 221 T HN 0.442 nan 8.240 nan 0.000 0.729 222 Q N 0.776 120.319 119.800 -0.428 0.000 2.456 222 Q HA 0.293 4.711 4.340 0.131 0.000 0.284 222 Q C -0.100 175.916 176.000 0.026 0.000 1.061 222 Q CA -1.005 54.644 55.803 -0.256 0.000 0.799 222 Q CB 2.161 30.641 28.738 -0.429 0.000 1.445 222 Q HN 0.408 nan 8.270 nan 0.000 0.411 223 D N 0.461 120.887 120.400 0.044 0.000 2.144 223 D HA -0.172 4.546 4.640 0.131 0.000 0.199 223 D C 0.366 176.756 176.300 0.150 0.000 0.984 223 D CA 1.100 55.152 54.000 0.087 0.000 0.834 223 D CB -0.038 40.795 40.800 0.056 0.000 0.955 223 D HN 0.467 nan 8.370 nan 0.000 0.465 224 R N 0.407 121.034 120.500 0.212 0.000 2.582 224 R HA 0.567 4.985 4.340 0.131 0.000 0.271 224 R C 0.082 176.556 176.300 0.290 0.000 1.078 224 R CA -0.615 55.622 56.100 0.229 0.000 1.127 224 R CB 0.670 31.115 30.300 0.242 0.000 1.038 224 R HN -0.011 nan 8.270 nan 0.000 0.500 225 A N 2.338 125.239 122.820 0.134 0.000 2.520 225 A HA 0.011 4.410 4.320 0.131 0.000 0.235 225 A C 0.072 177.529 177.584 -0.212 0.000 1.065 225 A CA -0.149 51.900 52.037 0.020 0.000 0.764 225 A CB 0.125 19.113 19.000 -0.019 0.000 1.002 225 A HN 0.817 nan 8.150 nan 0.000 0.502 226 K N 2.746 122.873 120.400 -0.456 0.000 2.416 226 K HA 0.151 4.550 4.320 0.131 0.000 0.283 226 K C -2.139 174.085 176.600 -0.628 0.000 1.037 226 K CA -1.205 54.459 56.287 -1.038 0.000 0.995 226 K CB 0.432 32.535 32.500 -0.661 0.000 0.938 226 K HN 0.422 nan 8.250 nan 0.000 0.475 227 P HA 0.013 nan 4.420 nan 0.000 0.230 227 P C -0.130 177.140 177.300 -0.050 0.000 1.791 227 P CA -0.344 62.611 63.100 -0.242 0.000 1.020 227 P CB -0.175 31.417 31.700 -0.181 0.000 1.977 228 V N -0.378 119.484 119.914 -0.086 0.000 3.336 228 V HA 0.375 4.574 4.120 0.131 0.000 0.304 228 V C 0.607 176.700 176.094 -0.002 0.000 1.073 228 V CA -0.369 61.899 62.300 -0.054 0.000 1.074 228 V CB -0.432 31.344 31.823 -0.078 0.000 1.161 228 V HN 0.149 nan 8.190 nan 0.000 0.460 229 T N 3.865 118.374 114.554 -0.076 0.000 2.871 229 T HA 0.363 4.791 4.350 0.131 0.000 0.296 229 T C 0.014 174.644 174.700 -0.118 0.000 0.998 229 T CA 0.492 62.497 62.100 -0.158 0.000 1.162 229 T CB -0.466 68.301 68.868 -0.167 0.000 0.947 229 T HN 1.032 nan 8.240 nan 0.000 0.536 230 Q N 2.568 122.302 119.800 -0.110 0.000 2.737 230 Q HA 0.663 5.081 4.340 0.131 0.000 0.307 230 Q C -1.725 174.207 176.000 -0.114 0.000 0.905 230 Q CA -1.082 54.669 55.803 -0.086 0.000 0.753 230 Q CB 1.338 30.064 28.738 -0.019 0.000 1.463 230 Q HN 0.503 nan 8.270 nan 0.000 0.455 231 I N 1.257 121.766 120.570 -0.103 0.000 2.465 231 I HA 0.546 4.795 4.170 0.131 0.000 0.291 231 I C -1.077 174.986 176.117 -0.090 0.000 1.014 231 I CA -1.218 60.015 61.300 -0.111 0.000 1.093 231 I CB 2.296 40.222 38.000 -0.123 0.000 1.267 231 I HN 0.401 nan 8.210 nan 0.000 0.431 232 V N 4.810 124.667 119.914 -0.094 0.000 2.588 232 V HA 0.611 4.810 4.120 0.131 0.000 0.304 232 V C -0.201 175.838 176.094 -0.092 0.000 1.042 232 V CA -0.394 61.855 62.300 -0.085 0.000 0.877 232 V CB 1.913 33.682 31.823 -0.089 0.000 0.996 232 V HN 0.897 nan 8.190 nan 0.000 0.425 233 S N 3.012 118.665 115.700 -0.078 0.000 2.661 233 S HA 1.010 5.559 4.470 0.131 0.000 0.285 233 S C -0.635 173.931 174.600 -0.056 0.000 1.138 233 S CA -0.332 57.819 58.200 -0.081 0.000 0.855 233 S CB 2.437 65.587 63.200 -0.082 0.000 1.136 233 S HN 1.557 nan 8.310 nan 0.000 0.484 234 A N 0.456 123.242 122.820 -0.058 0.000 2.556 234 A HA 0.897 5.296 4.320 0.131 0.000 0.294 234 A C -0.967 176.622 177.584 0.008 0.000 1.091 234 A CA -0.784 51.238 52.037 -0.026 0.000 0.704 234 A CB 1.529 20.496 19.000 -0.054 0.000 1.300 234 A HN 1.117 nan 8.150 nan 0.000 0.406 235 E N -0.181 120.061 120.200 0.069 0.000 2.433 235 E HA 0.815 5.244 4.350 0.131 0.000 0.278 235 E C -0.840 175.870 176.600 0.184 0.000 0.976 235 E CA -0.942 55.520 56.400 0.103 0.000 0.793 235 E CB 2.119 31.917 29.700 0.163 0.000 1.311 235 E HN 1.634 nan 8.360 nan 0.000 0.460 236 A N 0.737 123.678 122.820 0.202 0.000 2.589 236 A HA 0.592 4.990 4.320 0.131 0.000 0.296 236 A C -2.243 175.556 177.584 0.359 0.000 1.062 236 A CA -0.868 51.377 52.037 0.347 0.000 0.686 236 A CB 0.833 20.051 19.000 0.364 0.000 1.282 236 A HN 0.555 nan 8.150 nan 0.000 0.404 237 W N 0.926 122.432 121.300 0.342 0.000 2.627 237 W HA 0.575 5.315 4.660 0.133 0.000 0.339 237 W C 0.940 177.413 176.519 -0.076 0.000 1.058 237 W CA 0.275 57.773 57.345 0.256 0.000 1.223 237 W CB 1.633 31.175 29.460 0.135 0.000 1.389 237 W HN 1.130 nan 8.180 nan 0.000 0.541 238 G N 1.859 110.717 108.800 0.097 0.000 2.562 238 G HA2 0.183 4.222 3.960 0.131 0.000 0.233 238 G HA3 0.183 4.222 3.960 0.131 0.000 0.233 238 G C -0.717 173.810 174.900 -0.622 0.000 1.266 238 G CA -0.461 44.288 45.100 -0.585 0.000 0.852 238 G HN 0.513 nan 8.290 nan 0.000 0.581 239 R N 1.450 121.366 120.500 -0.974 0.000 2.435 239 R HA 0.532 4.950 4.340 0.131 0.000 0.308 239 R C 0.394 176.534 176.300 -0.266 0.000 0.975 239 R CA -0.605 55.236 56.100 -0.433 0.000 0.867 239 R CB 0.901 31.058 30.300 -0.239 0.000 1.171 239 R HN 0.759 nan 8.270 nan 0.000 0.470 240 A N 3.238 125.971 122.820 -0.145 0.000 2.547 240 A HA -0.036 4.363 4.320 0.131 0.000 0.233 240 A C 0.064 177.632 177.584 -0.027 0.000 1.067 240 A CA 0.229 52.220 52.037 -0.076 0.000 0.763 240 A CB 0.149 19.118 19.000 -0.053 0.000 1.007 240 A HN 0.841 nan 8.150 nan 0.000 0.506 241 D N 0.000 120.398 120.400 -0.003 0.000 6.856 241 D HA 0.000 4.719 4.640 0.131 0.000 0.175 241 D CA 0.000 54.016 54.000 0.027 0.000 0.868 241 D CB 0.000 40.822 40.800 0.038 0.000 0.688 241 D HN 0.000 nan 8.370 nan 0.000 0.683